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1H, 13C Chemical Shift Assignment of PT-insulin in H2O and 35% TFE
Authors
Keller, D., Clausen, R., Josefsen, K., Led, J.J.
Assembly
[Thr(B27)->Pro,Pro(B28)->Thr]-insulin
Entity
1. Insulin (polymer, Thiol state: all disulfide bound), 21 monomers, 2383.696 Da Detail

GIVEQCCTSI CSLYQLENYC N


2. Insulin (polymer, Thiol state: all disulfide bound), 30 monomers, 3429.919 Da Detail

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT


Total weight
5813.615 Da
Max. entity weight
3429.919 Da
Entity Connection
disulfide 3 Detail

IDTypeValue orderAtom ID 1Atom ID 2
1disulfidesing0:CYS20:SG2:CYS19:SG
2disulfidesing0:CYS6:SG1:CYS11:SG
3disulfidesing0:CYS7:SG2:CYS7:SG

Source organism
Homo sapiens
Exptl. method
NMR
Refine. method
simulated annealing, molecular dynamics
Data set
assigned_chemical_shifts
Chem. Shift Complete1
Sequence coverage: 41.2 %, Completeness: 19.6 %, Completeness (bb): 16.0 % Detail

Polymer type: polypeptide(L)

Total1H13C
All19.6 % (105 of 535)31.1 % (94 of 302) 4.7 % (11 of 233)
Backbone16.0 % (40 of 250)33.7 % (34 of 101) 4.0 % (6 of 149)
Sidechain20.2 % (67 of 332)29.9 % (60 of 201) 5.3 % (7 of 131)
Aromatic17.1 % (12 of 70)20.0 % (7 of 35)14.3 % (5 of 35)
Methyl16.1 % (9 of 56)32.1 % (9 of 28) 0.0 % (0 of 28)

1. Insulin

GIVEQCCTSI CSLYQLENYC N

2. Insulin

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Sample

Temperature 298 (±0.1) K, pH 3.13 (±0.1)


#NameIsotope labelingTypeConcentration
1Insulin2.8 mM
2Insulin2.8 mM
3H2O90 %
4D2O10 %

Chem. Shift Complete2
Sequence coverage: 51.0 %, Completeness: 22.0 %, Completeness (bb): 18.6 % Detail

Polymer type: polypeptide(L)

Total1H13C
All22.0 % (235 of 1070)34.9 % (211 of 604) 5.2 % (24 of 466)
Backbone18.6 % (93 of 500)40.1 % (81 of 202) 4.0 % (12 of 298)
Sidechain22.0 % (146 of 664)32.3 % (130 of 402) 6.1 % (16 of 262)
Aromatic20.0 % (28 of 140)27.1 % (19 of 70)12.9 % (9 of 70)
Methyl19.6 % (22 of 112)35.7 % (20 of 56) 3.6 % (2 of 56)

1. Insulin

GIVEQCCTSI CSLYQLENYC N

2. Insulin

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Sample

Temperature 298 (±0.1) K, pH 3.13 (±0.1)


#NameIsotope labelingTypeConcentration
1Insulin2.8 mM
2Insulin2.8 mM
3H2O90 %
4D2O10 %

Chem. Shift Complete3
Sequence coverage: 45.1 %, Completeness: 24.5 %, Completeness (bb): 22.5 % Detail

Polymer type: polypeptide(L)

Total1H13C
All24.5 % (393 of 1605)35.4 % (321 of 906)10.3 % (72 of 699)
Backbone22.5 % (169 of 750)40.6 % (123 of 303)10.3 % (46 of 447)
Sidechain24.0 % (239 of 996)32.8 % (198 of 603)10.4 % (41 of 393)
Aromatic17.1 % (36 of 210)21.9 % (23 of 105)12.4 % (13 of 105)
Methyl24.4 % (41 of 168)38.1 % (32 of 84)10.7 % (9 of 84)

1. Insulin

GIVEQCCTSI CSLYQLENYC N

2. Insulin

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Sample

Temperature 298 (±0.1) K, pH 3.23 (±0.1)


#NameIsotope labelingTypeConcentration
5Insulin2.8 mM
6Insulin2.8 mM
7H2O65 %
8TFE35 %

Chem. Shift Complete4
Sequence coverage: 64.7 %, Completeness: 29.3 %, Completeness (bb): 28.5 % Detail

Polymer type: polypeptide(L)

Total1H13C
All29.3 % (627 of 2140)39.3 % (475 of 1208)16.3 % (152 of 932)
Backbone28.5 % (285 of 1000)45.0 % (182 of 404)17.3 % (103 of 596)
Sidechain28.4 % (377 of 1328)36.4 % (293 of 804)16.0 % (84 of 524)
Aromatic22.5 % (63 of 280)26.4 % (37 of 140)18.6 % (26 of 140)
Methyl26.8 % (60 of 224)39.3 % (44 of 112)14.3 % (16 of 112)

1. Insulin

GIVEQCCTSI CSLYQLENYC N

2. Insulin

FVNQHLCGSH LVEALYLVCG ERGFFYPTKT

Sample

Temperature 298 (±0.1) K, pH 3.23 (±0.1)


#NameIsotope labelingTypeConcentration
5Insulin2.8 mM
6Insulin2.8 mM
7H2O65 %
8TFE35 %

Protein Blocks Logo
Calculated from 25 models in PDB: 1JCO, Strand ID: A, B Detail


Release date
2001-05-20
Citation
Flexibility and bioactivity of insulin: an NMR investigation of the solution structure and folding of an unusually flexible human insulin mutant with increased biological activity
Keller, D., Clausen, R., Josefsen, K., Led, J.J.
Biochemistry (2001), 40, 10732-10740, PubMed 11524020 , DOI 10.1021/bi0108150 ,
Related entities 1. Insulin, : 111 : 9 : 7 : 74 entities Detail
Related entities 2. Insulin, : 1 : 130 : 68 entities Detail
Interaction partners 1. Insulin, : 1 : 1 interactors Detail
Interaction partners 2. Insulin, : 6 : 1 interactors Detail
Experiments performed 4 experiments Detail
Keywords Insulin