BMRB: 6688 released on 2015-09-01
    Title NMR chemical shift entry for protein Rv1980c (MPT64) from M. tuberculosis
  BMRB: 17208 released on 2011-05-04
    Title Backbone 1H, 13C, and 15N chemical shift assignments for the nucleotide-binding domain of E.coli DnaK in the ADP.Pi-bound state
  BMRB: 17209 released on 2011-05-04
    Title Backbone 1H, 13C, and 15N chemical shift assignments for the nucleotide-binding domain of E.coli DnaK in the nucleotide-free state
  BMRB: 17210 released on 2011-05-04
    Title Backbone 1H, 13C, and 15N Chemical Shift Backbone 1H, 13C, and 15N chemical shift assignments for the nucleotide-binding domain of E.coli DnaK in the ATP-bound state
  BMRB: 4503 released on 2008-07-16
    Title Solution Structure of Alpha-conotoxin SI
  BMRB: 5377 released on 2008-07-16
    Title Assignments of 1H, 13C and 15N resonances of human Ca2+-S100B in complex with the TRTK-12 peptide
  BMRB: 6414 released on 2008-07-16
    Title FRAGMENT 33-61 OF BOVINE alpha-HEMOGLBIN: THE EFFECT OF C-TERMINAL AMIDATION AND IDENTIFICATION OF THE MINIMAL PORTION WITH ANTIFUNGAL ACTIVITY
  BMRB: 4921 released on 2008-07-15
    Title Solution structure of poneratoxin
  BMRB: 6411 released on 2008-07-15
    Title FRAGMENT 33-61 OF BOVINE alpha-HEMOGLBIN: THE EFFECT OF C-TERMINAL AMIDATION AND IDENTIFICATION OF THE MINIMAL PORTION WITH ANTIFUNGAL ACTIVITY
  BMRB: 15048 released on 2007-11-20
    Title Rub184
  BMRB: 6650 released on 2007-09-25
    Title 1H Chemical Shift Assignments for fragments of Sticholysin protein
  BMRB: 6651 released on 2007-09-25
    Title 1H Chemical Shift Assignments for fragments of Sticholysin protein
  BMRB: 4349 released on 2007-07-12
    Title Backbone Resonance Assignments for the Fv Fragment of the Catalytic Antibody NPN43C9 with Bound p-nitrophenol
  BMRB: 7126 released on 2007-03-05
    Title 1H,13C and 15N resonance assignments of barnase-barstar complex NMR deuterium methyl relaxation data for free barnase and barnase-barstar complex
  BMRB: 7139 released on 2007-03-05
    Title 1H,13C and 15N resonance assignments of barnase-barstar complex NMR deuterium methyl relaxation data for free barnase and barnase-barstar complex
  BMRB: 7080 released on 2006-10-30
    Title Complex of TM1a(1-14)Zip with TM9a(251-284): a model for the polymerization domain ("overlap region")of tropomyosin
  BMRB: 6838 released on 2006-05-01
    Title 1H, 13C and 15N backbone resonance assignment for PSE-4, a 29.5 kDa class A beta-lactamase from Pseudomonas aeruginosa
  BMRB: 6648 released on 2006-04-26
    Title Solution Structure of a Zap1 Zinc-Responsive Domain Provides Insights into Metalloregulatory Transcriptional Repression in Saccharomyces cerevisiae
  BMRB: 6653 released on 2006-04-23
    Title Solution Structure of a Zap1 Zinc-Responsive Domain Provides Insights into Metalloregulatory Transcriptional Repression in Saccharomyces cerevisiae
  BMRB: 5328 released on 2006-04-05
    Title Solution NMR structure of the BRCT domain from Thermus thermophilus DNA ligase
  BMRB: 6758 released on 2006-03-09
    Title NMR assignment of the E.coli cytolethal distending toxin CdtB-II subunit
  BMRB: 6533 released on 2006-02-22
    Title 1H, 13C, and 15N Chemical Shift Assignments for the DNA binding domain of STPA from E. coli
  BMRB: 6505 released on 2005-12-08
    Title Solution Structure of the Conserved Protein from the Gene Locus Mm1357 of Methanosarcina Mazei. Northeast Structural Genomics Target Mar30
  BMRB: 6412 released on 2005-10-19
    Title FRAGMENT 33-61 OF BOVINE alpha-HEMOGLBIN: THE EFFECT OF C-TERMINAL AMIDATION AND IDENTIFICATION OF THE MINIMAL PORTION WITH ANTIFUNGAL ACTIVITY
  BMRB: 6413 released on 2005-10-19
    Title FRAGMENT 33-61 OF BOVINE alpha-HEMOGLBIN: THE EFFECT OF C-TERMINAL AMIDATION AND IDENTIFICATION OF THE MINIMAL PORTION WITH ANTIFUNGAL ACTIVITY
  BMRB: 6318 released on 2005-09-07
    Title Solution structure of thioredoxin h1 from Arabidopsis thaliana
  BMRB: 4401 released on 2005-05-25
    Title Structure and Interaction Site of the Regulatory Domain of Troponin-C when Complexed with the 96-148 Region of Troponin-I
  BMRB: 6211 released on 2004-11-11
    Title Chemical Shift Assignments for Carnobacteriocin B2 immunity protein
  BMRB: 6243 released on 2004-09-19
    Title NMR Relaxation data for Protein Azurin from Pseudomonas aeruginosa
  BMRB: 5844 released on 2004-07-25
    Title ZR18 Structure determination
  BMRB: 5998 released on 2004-07-05
    Title 1H, 15N and 13C resonance assignments of the ApaG/CorD protein of the phytopathogen Xanthomonas axonopodis pv. citri
  BMRB: 6069 released on 2004-06-29
    Title Chemical Shift Assignments for Precarnobacteriocin B2
  BMRB: 6057 released on 2004-06-27
    Title Sequence-specific resonance assignments of the tandem SH3 domains in autoinhibitory form of p47phox
  BMRB: 6176 released on 2004-06-24
    Title Solution structure of a ubiquitin-like domain of tubulin-folding cofactor B
  BMRB: 6056 released on 2004-05-14
    Title Yeast oligosaccharyltransferase subunit Ost4p
  BMRB: 6128 released on 2004-05-14
    Title Structure of At3g01050.1, a ubiquitin-fold protein from Arabidopsis thaliana
  BMRB: 5854 released on 2004-02-09
    Title 1H, 13C, and 15N backbone assignments for the 60.8 kD dimer of the NAD+ synthetase from Bacillus subtilis
  BMRB: 5237 released on 2003-12-07
    Title Assignment of 1H, 13C, and 15N resonances of Type II R67 Dihydrofolate Reductase
  BMRB: 5480 released on 2003-12-07
    Title 1H,15N and 13C assigned Chemical Shifts for a complex of calmodulin with a peptide of the olfactory CNGC channel
  BMRB: 5859 released on 2003-10-16
    Title Structure of Antibacterial Peptide Microcin J25: A 21-Residue Lariat Protoknot
  BMRB: 5792 released on 2003-10-15
    Title Assignment of the 1H, 15N and 13C resonances of E. coli frataxin orthologue, CyaY
  BMRB: 5905 released on 2003-10-05
    Title Backbone 15N and 1HN Chemical Shift Assignments for Sac7d
  BMRB: 5908 released on 2003-10-05
    Title Backbone 1HN and 15N Chemical Shift Assignments for Sac7d V30I
  BMRB: 5935 released on 2003-10-05
    Title Sequence-specific 1H, 13C and 15N resonance assignments of rat liver fructose-2,6-bisphosphatase domain
  BMRB: 5596 released on 2003-09-04
    Title Solution Structure of the hypothetical protein yggU from E. coli. Northeast Structural Genomics Consortium Target ER14.
  BMRB: 5693 released on 2003-08-06
    Title Backbone chemical shift assignments of Grb2 complexed with ligand peptides for SH3 and SH2 domains
  BMRB: 5334 released on 2003-06-09
    Title Backbone 1H, 13C, and 15N resonance assignments and secondary structure of the D54A mutant of HTLV-I capsid protein
  BMRB: 5231 released on 2003-06-08
    Title Resonance assignments for stromelysin complexed with a beta-sulfonyl hydroxamate inhibitor
  BMRB: 4982 released on 2003-05-22
    Title 1H, 13C and 15N NMR sequence-specific resonance assignments for bovine apo-S100A1(aa) in oxidized form
  BMRB: 4943 released on 2003-05-20
    Title 1H Chemical shift Assignments for Lysozymes marketed by Seikagaku and Sigma companies at pH 3.8, 308K
  BMRB: 5599 released on 2003-05-13
    Title The Tertiary Structure and Backbone Dynamics of Human Prolactin: Evidence for Reversible Oligomerization in Solution
  BMRB: 5691 released on 2003-02-24
    Title Solution Structure of the 30S ribosomal protein S28E from Pyrococcus horikoshii. Northeast Structural Genomics Consortium target JR19
  BMRB: 5354 released on 2003-01-26
    Title Structure and Interactions of PAS kinase N-terminal PAS domain: Model for intramolecular kinase regulation
  BMRB: 5482 released on 2003-01-13
    Title Assignment of 1H, 13C and 15N resonances of the N-terminal microtubule-binding domain of human doublecortin
  BMRB: 5498 released on 2002-08-21
    Title Backbone and Sidechain 1H, 13C, and 15N Chemical Shift Assigments for Complex between p67SH3(C) and p47 Tail Peptide
  BMRB: 5189 released on 2002-05-06
    Title 1H, 15N and 13C resonance assignments of rabbit apo-S100A11
  BMRB: 5177 released on 2002-05-05
    Title Backbone and side-chain 1H, 13C, and 15N chemical shift assignments for chick cofilin
  BMRB: 5003 released on 2002-04-04
    Title Backbone Sequential Resonance Assignments of Yeast iso-2 Cytochrome c, Reduced and Oxidized forms
  BMRB: 5005 released on 2002-04-04
    Title Backbone Sequential Resonance Assignments of Yeast iso-2 Cytochrome c, Reduced and Oxidized forms
  BMRB: 5010 released on 2002-04-04
    Title 1H, 15N, and 13C chemical shift assignments for DNA polymerase X
  BMRB: 5044 released on 2001-11-13
    Title 1H, 13C, and 15N Chemical shift assignments for the third Immunoglobulin domain from the neural cell adhesion molecule, N-CAM
  BMRB: 4870 released on 2001-06-28
    Title Sequence-specific 1H, 15N, and 13C resonance assignments for the whole region 4 of Escherichia coli RNA polymerase sigma70 subunit
  BMRB: 4935 released on 2001-06-28
    Title Backbone Assignments for Af19
  BMRB: 4899 released on 2001-05-02
    Title SMN Tudor Domain Structure and its Interaction with the Sm Proteins
  BMRB: 4584 released on 2001-05-01
    Title Solution Structure of the DNA-binding Domain of TraM
  BMRB: 4981 released on 2001-04-30
    Title Identification of the phospholipid binding site of human beta2-glycoprotein I domain V by heteronuclear magnetic resonance
  BMRB: 4841 released on 2001-04-25
    Title 1H, 15N and 13C chemical shift assignments for the PAH2 domain of mSin3B complexed to Mad1-SID
  BMRB: 4874 released on 2001-04-25
    Title Sequence-specific assignment of the PAH2 domain of Sin3B free and complexed to Mad1
  BMRB: 4980 released on 2001-03-24
    Title 1H and 15N sequential assignment and secondary structure of the monomeric N67D mutant of bovine seminal ribonuclease
  BMRB: 4814 released on 2001-02-13
    Title Complete 1H, 15N, and 13C assignments of an exchangeable apolipoprotein, Locusta migratoria apolipophorin III
  BMRB: 4802 released on 2001-01-22
    Title 1H, 13C, and 15N sequential assignment of the triple labelled N-terminal domain of the Histone like Nucleoid Structuring protein (H-NS) from Salmonella typhimurium (first 64 residues of the protein)
  BMRB: 4422 released on 2000-12-18
    Title NMR Solution Structure of Apis mellifera Chymotrypsin Inhibitor (AMCI).
  BMRB: 4373 released on 2000-12-13
    Title 1H, 15N, and 13C Resonance Assignment of the PH Domain from C. elegans UNC-89
  BMRB: 4803 released on 2000-11-14
    Title 1H,13C and 15N chemical shifts of bovine ferrous cytochrome b5
  BMRB: 4804 released on 2000-11-14
    Title 1H,13C and 15N chemical shifts of bovine ferrous cytochrome b5-N17D
  BMRB: 4805 released on 2000-11-14
    Title 1H, 13C and 15N chemical shifts of bovine ferric cytochrome b5 in complex with horse heart ferric cytochrome c
  BMRB: 4806 released on 2000-11-14
    Title 1H, 13C and 15N chemical shifts of bovine ferric cytochrome b5
  BMRB: 4807 released on 2000-11-14
    Title 1H, 13C and 15N chemical shifts of bovine ferric cytochrome b5-N17D
  BMRB: 4808 released on 2000-11-14
    Title 1H, 13C and 15N chemical shifts of bovine ferrous cytochrome b5 in complex with horse heart ferrous cytochrome c
  BMRB: 4809 released on 2000-11-14
    Title 1H, 13C and 15N chemical shifts of bovine ferrous cytochrome b5-N17D in complex with horse heart ferrous cytochrome c
  BMRB: 4810 released on 2000-11-14
    Title 1H, 13C and 15N chemical shifts of bovine ferric cytochrome b5 in complex with horse heart ferric cytochrome c
  BMRB: 4789 released on 2000-10-22
    Title Backbone 1H, 13C, and 15N Chemical Shift Assignments for TAZ2 domain of CBP
  BMRB: 4664 released on 2000-07-07
    Title Sequence-Specific Resonance Assignments of Q83, a Lipocalin Highly Expressed in v-myc-Transformed Avian Fibroblasts
  BMRB: 4683 released on 2000-06-18
    Title Multiple Modes of Peptide Recognition by the PTB Domain of the cell fate Determinant Numb
  BMRB: 4214 released on 2000-06-16
    Title N-terminal Domain of Tissue Inhibitor of Metalloproteinase-2 (N-TIMP-2)
  BMRB: 4737 released on 2000-06-12
    Title The Structure of the Transcriptional Antiterminator NusB from Escherichia Coli
  BMRB: 4432 released on 2000-05-04
    Title 1H-NMR Spectral Assignment of Second Transmembrane Segments of Human Glycine Receptor
  BMRB: 4433 released on 2000-05-04
    Title 1H-NMR Spectral Assignment of Second Transmembrane Segments of Human Glycine Receptor
  BMRB: 4381 released on 2000-03-19
    Title Letter to the Editor:Sequence-specific 1H, 13C, and 15N assignments for the third EH domain of Eps15 (EH3)
  BMRB: 4388 released on 2000-03-19
    Title Backbone NMR Assignments of a High Molecular Weight Protein (47kD), Cyclic AMP Receptor Protein (apo-CRP)
  BMRB: 4677 released on 2000-03-01
    Title Solution Structure of the Cysteine-rich Domain of the Escherichia coli Chaperone Protein DnaJ
  BMRB: 4250 released on 2000-02-24
    Title Structure of the 3' hairpin of the TYMV pseudoknot: Preformation in RNA folding
  BMRB: 4352 released on 1999-10-06
    Title Backbone 1H, 13C, and 15N Chemical Shift Assignments for the Inhibitor-Bound DNase Domain of Colicin E9.
  BMRB: 4249 released on 1999-08-05
    Title Solution Structure of the DNA- and RPA-binding Domain of the Human Repair Factor XPA
  BMRB: 4293 released on 1999-03-08
    Title Assignment of 1H, 13C and 15N Signals of the DNase Domain of Colicin E9
  BMRB: 4312 released on 1999-03-02
    Title 1H, 15N and 13C Resonance Assignments for the Bromodomain of the Histone Acetyltransferase hsP/CAF
  BMRB: 4109 released on 1999-02-01
    Title Sequence Specific 1H, 13C and 15N Resonance Assignment of Rat CD2 Domain 1
  BMRB: 4098 released on 1998-12-20
    Title 1H, 15N and 13C Resonance Assignments and Secondary Structure of Apo Liver Fatty Acid-Binding Protein
  BMRB: 4110 released on 1998-10-13
    Title 1H, 13C, 15N Resonance Assignment of the 20 KDa Double Stranded RNA Binding Domain of PKR

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr4898_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:33:CYS:SG	3:1:ZN:ZN	reduced, CA 60.7, CB 30.34 ppm	unknown	n/a
1:36:CYS:SG	3:1:ZN:ZN	oxidized 18.4%, reduced 81.6%, CA 59.56, CB 32.93 ppm	unknown	n/a
1:49:CYS:SG	3:1:ZN:ZN	oxidized 20.7%, reduced 79.3%, CA 58.54, CB 32.62 ppm	unknown	n/a
1:60:CYS:SG	3:1:ZN:ZN	reduced, CA 61.07, CB 31.18 ppm	unknown	n/a
1:52:CYS:SG	4:1:ZN:ZN	oxidized 8.9%, reduced 91.1%, CA 59.32, CB 32.25 ppm	unknown	n/a
1:57:CYS:SG	4:1:ZN:ZN	reduced, CA 58.23, CB 31.45 ppm	unknown	n/a
1:77:CYS:SG	4:1:ZN:ZN	reduced, CA 56.93, CB 30.2 ppm	unknown	n/a
1:80:CYS:SG	4:1:ZN:ZN	reduced, CA 65.3, CB 29.35 ppm	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	PTDINS3P	1,2 Dibutanoyl-sn-glycero-3-phospho[1D-myo-inositol]	Assigned chemical shifts
3	1	ZN	ZINC ION	None

Content subtype: bmr4898_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	1068		100.0 (chain: 1, length: 86)
2	Assigned chemical shifts	shift_set_2	Warning	42		100.0 (chain: 2, length: 1)
1	Chemical shift references	chemical_shift_reference	OK	4		No information

Assigned chemical shifts

1. Saveframe: shift_set_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 86, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80------
     AVQELGRENQSLQIKHTQALNRKWAEDNEVQNCMACGKGFSVTVRRHHCRQCGNIFCAECSAKNALTPSSKKPVRVCDACFNDLQG
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     AVQELGRENQSLQIKHTQALNRKWAEDNEVQNCMACGKGFSVTVRRHHCRQCGNIFCAECSAKNALTPSSKKPVRVCDACFNDLQG
     

   • Total number of assignments
     • ¹H chemical shifts: 591
     • ¹³C chemical shifts: 368
     • ¹⁵N chemical shifts: 109
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         3	GLN	CD	180.42
         9	ASN	CG	176.97
         10	GLN	CD	180.35
         13	GLN	CD	180.36
         18	GLN	CD	180.66
         21	ASN	CG	177.01
         28	ASN	CG	176.79
         31	GLN	CD	180.15
         32	ASN	CG	176.08
         46	ARG	HH11	6.58
         46	ARG	HH12	6.76
         46	ARG	HH21	6.58
         46	ARG	HH22	6.76
         46	ARG	NH1	71.72
         46	ARG	NH2	72.25
         50	ARG	HH11	6.29
         50	ARG	HH12	6.41
         50	ARG	HH21	6.29
         50	ARG	HH22	6.41
         50	ARG	NH1	70.38
         50	ARG	NH2	72.42
         51	GLN	CD	178.43
         54	ASN	CG	176.54
         64	ASN	CG	176.15
         82	ASN	CG	176.22
         85	GLN	CD	180.44

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	512	509	99.4
         13C chemical shifts	363	354	97.5
         15N chemical shifts	105	105	100.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	175	174	99.4
         13C chemical shifts	172	168	97.7
         15N chemical shifts	84	84	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	337	335	99.4
         13C chemical shifts	191	186	97.4
         15N chemical shifts	21	21	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	38	37	97.4
         13C chemical shifts	38	37	97.4

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	27	27	100.0
         13C chemical shifts	26	26	100.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • 1:33:CYS, CA: 60.7 ppm, CB: 30.34 ppm
       • Redox_state (pred. by CS): reduced
     • 1:36:CYS, CA: 59.56 ppm, CB: 32.93 ppm
       • Redox_state (pred. by CS): oxidized 18.4%, reduced 81.6%
     • 1:49:CYS, CA: 58.54 ppm, CB: 32.62 ppm
       • Redox_state (pred. by CS): oxidized 20.7%, reduced 79.3%
     • 1:52:CYS, CA: 59.32 ppm, CB: 32.25 ppm
       • Redox_state (pred. by CS): oxidized 8.9%, reduced 91.1%
     • 1:57:CYS, CA: 58.23 ppm, CB: 31.45 ppm
       • Redox_state (pred. by CS): reduced
     • 1:60:CYS, CA: 61.07 ppm, CB: 31.18 ppm
       • Redox_state (pred. by CS): reduced
     • 1:77:CYS, CA: 56.93 ppm, CB: 30.2 ppm
       • Redox_state (pred. by CS): reduced
     • 1:80:CYS, CA: 65.3 ppm, CB: 29.35 ppm
       • Redox_state (pred. by CS): reduced
   • Peptide bond of PRO
     • 1:68:PRO, CB: 32.01 ppm, CG: 27.89 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:73:PRO, CB: 32.08 ppm, CG: 28.12 ppm
       • Peptide_bond (pred. by CS): trans
   • Tautomeric state of HIS
     • 1:16:HIS, CG: None ppm, CD2: 119.77 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 76.1%, tau-tautomer 22.7%, pi-tautomer 1.2%
       • Tautomeric_state (coordinates): unknown
     • 1:47:HIS, CG: None ppm, CD2: 118.88 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 51.0%, tau-tautomer 48.6%, pi-tautomer 0.5%
       • Tautomeric_state (coordinates): unknown
     • 1:48:HIS, CG: None ppm, CD2: 119.66 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 73.9%, tau-tautomer 25.0%, pi-tautomer 1.1%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:2:VAL, CG1: 21.02 ppm, CG2: 21.02 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.2%, trans 30.9%, gauche- 27.0%
       • Rotameric_state (coordinates): unknown
     • 1:5:LEU, CD1: 23.46 ppm, CD2: 24.98 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.2%, trans 34.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:12:LEU, CD1: 23.56 ppm, CD2: 25.0 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.4%, trans 35.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:14:ILE, CD1: 12.95 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 63.2%, gauche- 33.6%
       • Rotameric_state (coordinates): unknown
     • 1:20:LEU, CD1: 23.61 ppm, CD2: 24.96 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.5%, trans 36.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:30:VAL, CG1: 21.32 ppm, CG2: 22.37 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.2%, trans 47.5%, gauche- 15.3%
       • Rotameric_state (coordinates): unknown
     • 1:42:VAL, CG1: 21.42 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 33.0%, trans 34.8%, gauche- 32.2%
       • Rotameric_state (coordinates): unknown
     • 1:44:VAL, CG1: 20.86 ppm, CG2: 21.42 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.5%, trans 34.2%, gauche- 21.3%
       • Rotameric_state (coordinates): unknown
     • 1:55:ILE, CD1: 13.96 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 80.7%, gauche- 15.3%
       • Rotameric_state (coordinates): unknown
     • 1:66:LEU, CD1: 24.0 ppm, CD2: 24.88 ppm
       • Rotameric_state (pred. by CS): gauche+ 58.8%, trans 41.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:74:VAL, CG1: 19.32 ppm, CG2: 22.35 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.1%, trans 30.7%, gauche- 7.2%
       • Rotameric_state (coordinates): unknown
     • 1:76:VAL, CG1: 19.77 ppm, CG2: 22.39 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.5%, trans 35.0%, gauche- 8.5%
       • Rotameric_state (coordinates): unknown
     • 1:84:LEU, CD1: 26.32 ppm, CD2: 22.62 ppm
       • Rotameric_state (pred. by CS): gauche+ 13.0%, trans 87.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1
2. Saveframe: shift_set_2
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%

     -
     X
     |
     X
     

   • Total number of assignments
     • ¹³C chemical shifts: 15
     • ¹H chemical shifts: 25
     • ³¹P chemical shifts: 2
   • Completeness of assignments
     • Entity_assemble_ID: 2
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         1	PTDINS3P

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)