data_20052 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Insulin A-chain peptide ; _BMRB_accession_number 20052 _BMRB_flat_file_name bmr20052.str _Entry_type new _Submission_date 2008-11-04 _Accession_date 2008-11-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharma Alok K. . 2 Zhang Yong . . 3 Ling Yan . . 4 Greer Allison B. . 5 Hafler David A. . 6 Kent Sally C. . 7 Rigby Alan C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 82 "13C chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-01 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Evaluating the intrinsic cysteine redox-dependent states of the A-chain of human insulin using NMR spectroscopy, quantum chemical calculations, and mass spectrometry.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19954153 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharma Alok K. . 2 Ling Yan . . 3 Greer Allison B. . 4 Hafler David A. . 5 Kent Sally C. . 6 Zhang Yong . . 7 Rigby Alan C. . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_name_full 'The journal of physical chemistry. B' _Journal_volume 114 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 585 _Page_last 591 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Insulin A-chain peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Insulin A-chain' $Human_Insulin_A-chain_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Human_Insulin_A-chain_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Human_Insulin_A-chain_peptide _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence GIVEQCCTSICSLYQ loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 VAL 4 GLU 5 GLN 6 CYS 7 CYS 8 THR 9 SER 10 ILE 11 CYS 12 SER 13 LEU 14 TYR 15 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1000 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1002 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1004 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1006 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1008 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1010 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1012 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1014 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1016 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1018 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1020 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 1022 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 11016 "Chain A" 100.00 21 100.00 100.00 3.26e+00 BMRB 1344 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 15464 "chain A" 100.00 21 100.00 100.00 3.26e+00 BMRB 16026 INSULIN_A_CHAIN 100.00 21 100.00 100.00 3.26e+00 BMRB 16027 INSULIN_A_CHAIN 100.00 21 100.00 100.00 3.26e+00 BMRB 1632 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 16343 INSULIN_A_CHAIN 100.00 21 100.00 100.00 3.26e+00 BMRB 16608 Proinsulin 100.00 86 100.00 100.00 1.50e+00 BMRB 16663 "entity, chain 1" 100.00 21 100.00 100.00 3.26e+00 BMRB 16915 "entity, chain 1" 100.00 22 100.00 100.00 3.26e+00 BMRB 17107 entity_1 100.00 21 100.00 100.00 3.26e+00 BMRB 1761 "insulin A chain" 100.00 21 100.00 100.00 3.26e+00 BMRB 17803 "InsulinGR 1" 100.00 22 100.00 100.00 3.26e+00 BMRB 18858 entity_1 100.00 21 100.00 100.00 3.26e+00 BMRB 18859 entity_1 100.00 21 100.00 100.00 3.26e+00 BMRB 18921 chain_A 100.00 21 100.00 100.00 3.26e+00 BMRB 18923 chain_A 100.00 21 100.00 100.00 3.26e+00 BMRB 18924 chain_A 100.00 21 100.00 100.00 3.26e+00 BMRB 18925 chain_A 100.00 21 100.00 100.00 3.26e+00 BMRB 19822 entity_1 100.00 21 100.00 100.00 3.26e+00 BMRB 19978 entity_1 100.00 21 100.00 100.00 3.26e+00 BMRB 19979 entity 100.00 51 100.00 100.00 2.43e+00 BMRB 20053 Insulin_A-chain_variant_peptide 100.00 17 100.00 100.00 2.60e+00 BMRB 25260 entity_1 100.00 21 100.00 100.00 3.26e+00 BMRB 25261 entity_1 100.00 21 100.00 100.00 3.26e+00 BMRB 4266 [D-AlaB26]destetra(B27-B30)insulin-B26-amide 100.00 47 100.00 100.00 2.22e+00 PDB 1A7F "Insulin Mutant B16 Glu, B24 Gly, Des-B30, Nmr, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1AI0 "R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1B17 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.00 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B18 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.53 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B19 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.80 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B2A "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.00 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B2B "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.16 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B2C "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.26 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B2D "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.35 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B2E "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.50 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B2F "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.98 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B2G "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 9.00 Coordinates)" 100.00 21 100.00 100.00 3.26e+00 PDB 1B9E "Human Insulin Mutant Serb9glu" 100.00 21 100.00 100.00 3.26e+00 PDB 1BZV "[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A Superpotent Single-Replacement Insulin Analogue, Nmr, Minimized Average Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 1DEI "Desheptapeptide (B24-B30) Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1EFE "An Active Mini-Proinsulin, M2pi" 100.00 60 100.00 100.00 1.81e+00 PDB 1EV3 "Structure Of The Rhombohedral Form Of The M-cresol/insulin R6 Hexamer" 100.00 21 100.00 100.00 3.26e+00 PDB 1EV6 "Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" 100.00 21 100.00 100.00 3.26e+00 PDB 1EVR "The Structure Of The ResorcinolINSULIN R6 HEXAMER" 100.00 21 100.00 100.00 3.26e+00 PDB 1FU2 "First Protein Structure Determined From X-Ray Powder Diffraction Data" 100.00 21 100.00 100.00 3.26e+00 PDB 1FUB "First Protein Structure Determined From X-Ray Powder Diffraction Data" 100.00 21 100.00 100.00 3.26e+00 PDB 1G7A "1.2 A Structure Of T3r3 Human Insulin At 100 K" 100.00 21 100.00 100.00 3.26e+00 PDB 1G7B "1.3 A Structure Of T3r3 Human Insulin At 100 K" 100.00 21 100.00 100.00 3.26e+00 PDB 1GUJ "Insulin At Ph 2: Structural Analysis Of The Conditions Promoting Insulin Fibre Formation." 100.00 21 100.00 100.00 3.26e+00 PDB 1HIQ "Paradoxical Structure And Function In A Mutant Human Insulin Associated With Diabetes Mellitus" 100.00 21 100.00 100.00 3.26e+00 PDB 1HIS "Structure And Dynamics Of Des-Pentapeptide-Insulin In Solution: The Molten-Globule Hypothesis." 100.00 21 100.00 100.00 3.26e+00 PDB 1HIT "Receptor Binding Redefined By A Structural Switch In A Mutant Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1HLS "Nmr Structure Of The Human Insulin-His(B16)" 100.00 21 100.00 100.00 3.26e+00 PDB 1HTV "Crystal Structure Of Destripeptide (B28-B30) Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1HUI "Insulin Mutant (B1, B10, B16, B27)glu, Des-B30, Nmr, 25 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1IZA "Role Of B13 Glu In Insulin Assembly: The Hexamer Structure Of Recombinant Mutant (B13 Glu-> Gln) Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1IZB "Role Of B13 Glu In Insulin Assembly: The Hexamer Structure Of Recombinant Mutant (B13 Glu-> Gln) Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1JCO "Solution Structure Of The Monomeric [thr(B27)->pro,Pro(B28)- >thr] Insulin Mutant (Pt Insulin)" 100.00 21 100.00 100.00 3.26e+00 PDB 1LPH "Lys(B28)pro(B29)-Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1M5A "Crystal Structure Of 2-Co(2+)-Insulin At 1.2a Resolution" 100.00 21 100.00 100.00 3.26e+00 PDB 1MHJ "Solution Structure Of The Superactive Monomeric Des- [phe(B25)] Human Insulin Mutant. Elucidation Of The Structural Basis For T" 100.00 21 100.00 100.00 3.26e+00 PDB 1MPJ "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 21 100.00 100.00 3.26e+00 PDB 1MSO "T6 Human Insulin At 1.0 A Resolution" 100.00 21 100.00 100.00 3.26e+00 PDB 1OS3 "Dehydrated T6 Human Insulin At 100 K" 100.00 21 100.00 100.00 3.26e+00 PDB 1OS4 "Dehydrated T6 Human Insulin At 295 K" 100.00 21 100.00 100.00 3.26e+00 PDB 1QIY "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Phenol" 100.00 21 100.00 100.00 3.26e+00 PDB 1QIZ "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Resorcinol" 100.00 21 100.00 100.00 3.26e+00 PDB 1QJ0 "Human Insulin Hexamers With Chain B His Mutated To Tyr" 100.00 21 100.00 100.00 3.26e+00 PDB 1SDB "Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1SF1 "Nmr Structure Of Human Insulin Under Amyloidogenic Condition, 15 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1SJT "Mini-Proinsulin, Two Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp, Nmr, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1SJU "Mini-Proinsulin, Single Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp And Peptide Bond Between Lys B 29 And " 100.00 50 100.00 100.00 2.18e+00 PDB 1T1K "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12- Ala, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1T1P "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12- Thr, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1T1Q "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12-Aba, Pro- B28-Lys, Lys-B29-Pro, 15 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1TRZ "Crystallographic Evidence For Dual Coordination Around Zinc In The T3r3 Human Insulin Hexamer" 100.00 21 100.00 100.00 3.26e+00 PDB 1TYL "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" 100.00 21 100.00 100.00 3.26e+00 PDB 1TYM "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" 100.00 21 100.00 100.00 3.26e+00 PDB 1UZ9 "Crystallographic And Solution Studies Of N-Lithocholyl Insulin: A New Generation Of Prolonged-Acting Insulins." 100.00 21 100.00 100.00 3.26e+00 PDB 1W8P "Structural Properties Of The B25tyr-Nme-B26phe Insulin Mutant." 100.00 21 100.00 100.00 3.26e+00 PDB 1WAV "Crystal Structure Of Form B Monoclinic Crystal Of Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1XDA "Structure Of Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1XGL "Human Insulin Disulfide Isomer, Nmr, 10 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 1ZEG "Structure Of B28 Asp Insulin In Complex With Phenol" 100.00 21 100.00 100.00 3.26e+00 PDB 1ZEH "Structure Of Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 1ZEI "Cross-Linked B28 Asp Insulin" 100.00 53 100.00 100.00 1.76e+00 PDB 1ZNI Insulin 100.00 21 100.00 100.00 3.26e+00 PDB 1ZNJ "Insulin, Monoclinic Crystal Form" 100.00 21 100.00 100.00 3.26e+00 PDB 2AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2C8Q "Insuline(1sec) And Uv Laser Excited Fluorescence" 100.00 21 100.00 100.00 3.26e+00 PDB 2C8R "Insuline(60sec) And Uv Laser Excited Fluorescence" 100.00 21 100.00 100.00 3.26e+00 PDB 2CEU "Despentapeptide Insulin In Acetic Acid (Ph 2)" 100.00 21 100.00 100.00 3.26e+00 PDB 2EFA "Neutron Crystal Structure Of Cubic Insulin At Pd6.6" 100.00 21 100.00 100.00 3.26e+00 PDB 2G4M "Insulin Collected At 2.0 A Wavelength" 100.00 21 100.00 100.00 3.26e+00 PDB 2H67 "Nmr Structure Of Human Insulin Mutant His-B5-Ala, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2HH4 "Nmr Structure Of Human Insulin Mutant Gly-B8-D-Ser, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2HHO "Nmr Structure Of Human Insulin Mutant Gly-B8-Ser, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2HIU "Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc- Free, 10 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2JMN "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2JV1 "Nmr Structure Of Human Insulin Monomer In 35% Cd3cn Zinc Free, 50 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2K91 "Enhancing The Activity Of Insulin By Stereospecific Unfolding" 100.00 21 100.00 100.00 3.26e+00 PDB 2K9R "Enhancing The Activity Of Insulin By Stereospecific Unfolding" 100.00 21 100.00 100.00 3.26e+00 PDB 2KJJ "Dynamics Of Insulin Probed By 1h-Nmr Amide Proton Exchange A Flexibility Of The Receptor-Binding Surface" 100.00 21 100.00 100.00 3.26e+00 PDB 2KJU "Nmr Structure Of Human Insulin Mutant Glu-B21-D-Glu, His-B10 B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2KQP "Nmr Structure Of Proinsulin" 100.00 86 100.00 100.00 1.50e+00 PDB 2KQQ "Nmr Structure Of Human Insulin Mutant Gly-B8-D-Ala, His-B10-Asp, Pro- B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2KXK "Human Insulin Mutant A22gly-B31lys-B32arg" 100.00 22 100.00 100.00 3.26e+00 PDB 2L1Y "Nmr Structure Of Human Insulin Mutant Gly-B20-D-Ala, Gly-B23-D-Ala Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 3.26e+00 PDB 2LGB "Modified A22gly-B31arg Human Insulin" 100.00 22 100.00 100.00 3.26e+00 PDB 2M1D "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water/acetonitrile Solutions." 100.00 21 100.00 100.00 3.26e+00 PDB 2M1E "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water Solutions." 100.00 21 100.00 100.00 3.26e+00 PDB 2M2M "Structure Of [l-hisb24] Insulin Analogue At Ph 1.9" 100.00 21 100.00 100.00 3.26e+00 PDB 2M2N "Structure Of [l-hisb24] Insulin Analogue At Ph 8.0" 100.00 21 100.00 100.00 3.26e+00 PDB 2M2O "Structure Of [d-hisb24] Insulin Analogue At Ph 1.9" 100.00 21 100.00 100.00 3.26e+00 PDB 2M2P "Structure Of [d-hisb24] Insulin Analogue At Ph 8.0" 100.00 21 100.00 100.00 3.26e+00 PDB 2MLI "Nmr Structure Of B25-(alpha, Beta)-dehydro-phenylalanine Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 2MPG "Solution Structure Of The [aibb8,lysb28,prob29]-insulin Analogue" 100.00 21 100.00 100.00 3.26e+00 PDB 2MVC "Solution Structure Of Human Insulin At Ph 1.9" 100.00 21 100.00 100.00 3.26e+00 PDB 2MVD "Solution Structure Of [glnb22]-insulin Mutant At Ph 1.9" 100.00 21 100.00 100.00 3.26e+00 PDB 2OLY "Structure Of Human Insulin In Presence Of Urea At Ph 7.0" 100.00 21 100.00 100.00 3.26e+00 PDB 2OLZ "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 7.0" 100.00 21 100.00 100.00 3.26e+00 PDB 2OM0 "Structure Of Human Insulin In Presence Of Urea At Ph 6.5" 100.00 21 100.00 100.00 3.26e+00 PDB 2OM1 "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 6.5" 100.00 21 100.00 100.00 3.26e+00 PDB 2OMG "Structure Of Human Insulin Cocrystallized With Protamine And Urea" 100.00 21 100.00 100.00 3.26e+00 PDB 2OMH "Structure Of Human Insulin Cocrystallized With Arg-12 Peptide In Presence Of Urea" 100.00 21 100.00 100.00 3.26e+00 PDB 2OMI "Structure Of Human Insulin Cocrystallized With Protamine" 100.00 21 100.00 100.00 3.26e+00 PDB 2QIU "Structure Of Human Arg-Insulin" 100.00 22 100.00 100.00 2.86e+00 PDB 2R34 "Crystal Structure Of Mn Human Arg-Insulin" 100.00 22 100.00 100.00 2.86e+00 PDB 2R35 "Crystal Structure Of Rb Human Arg-Insulin" 100.00 22 100.00 100.00 2.86e+00 PDB 2R36 "Crystal Structure Of Ni Human Arg-Insulin" 100.00 22 100.00 100.00 2.86e+00 PDB 2RN5 "Humal Insulin Mutant B31lys-B32arg" 100.00 21 100.00 100.00 3.26e+00 PDB 2TCI "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 21 100.00 100.00 3.26e+00 PDB 2VJZ "Crystal Structure Form Ultalente Insulin Microcrystals" 100.00 21 100.00 100.00 3.26e+00 PDB 2VK0 "Crystal Structure Form Ultalente Insulin Microcrystals" 100.00 21 100.00 100.00 3.26e+00 PDB 2WBY "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Insulin" 100.00 20 100.00 100.00 3.54e+00 PDB 2WC0 "Crystal Structure Of Human Insulin Degrading Enzyme In Complex With Iodinated Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 2WRU "Semi-synthetic Highly Active Analogue Of Human Insulin Nmealab26-dti-nh2" 100.00 21 100.00 100.00 3.26e+00 PDB 2WRV "Semi-Synthetic Highly Active Analogue Of Human Insulin Nmehisb26-Dti-Nh2" 100.00 21 100.00 100.00 3.26e+00 PDB 2WRW "Semi-Synthetic Highly Active Analogue Of Human Insulin D- Prob26-Dti-Nh2" 100.00 21 100.00 100.00 3.26e+00 PDB 2WRX "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 3.0" 100.00 21 100.00 100.00 3.26e+00 PDB 2WS0 "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 7.5" 100.00 21 100.00 100.00 3.26e+00 PDB 2WS1 "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Monomer Form" 100.00 21 100.00 100.00 3.26e+00 PDB 2WS4 "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti In Monomer Form" 100.00 21 100.00 100.00 3.26e+00 PDB 2WS6 "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Hexamer Form" 100.00 21 100.00 100.00 3.26e+00 PDB 2WS7 "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti" 100.00 21 100.00 100.00 3.26e+00 PDB 2ZPP "Neutron Crystal Structure Of Cubic Insulin At Pd9" 100.00 21 100.00 100.00 3.26e+00 PDB 3AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 3BXQ "The Structure Of A Mutant Insulin Uncouples Receptor Binding From Protein Allostery. An Electrostatic Block To The Tr Transitio" 100.00 21 100.00 100.00 3.26e+00 PDB 3E7Y "Structure Of Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 3E7Z "Structure Of Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 3EXX "Structure Of The T6 Human Insulin Derivative With Nickel At 1.35 A Resolution" 100.00 21 100.00 100.00 3.26e+00 PDB 3FHP "A Neutron Crystallographic Analysis Of A Porcine 2zn Insulin At 2.0 A Resolution" 100.00 21 100.00 100.00 3.26e+00 PDB 3I3Z "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 3I40 "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 3ILG "Crystal Structure Of Humnan Insulin Sr+2 Complex" 100.00 21 100.00 100.00 3.26e+00 PDB 3INC "Crystal Structure Of Human Insulin With Ni+2 Complex" 100.00 21 100.00 100.00 3.26e+00 PDB 3INS "Structure Of Insulin. Results Of Joint Neutron And X-ray Refinement" 100.00 21 100.00 100.00 3.26e+00 PDB 3IR0 "Crystal Structure Of Human Insulin Complexed With Cu+2 Metal Ion" 100.00 21 100.00 100.00 3.26e+00 PDB 3JSD "Insulin's Biosynthesis And Activity Have Opposing Structural Requirements: A New Factor In Neonatal Diabetes Mellitus" 100.00 21 100.00 100.00 3.26e+00 PDB 3MTH "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 21 100.00 100.00 3.26e+00 PDB 3P2X "Insulin Fibrillation Is The Janus Face Of Induced Fit. A Chiaral Clamp Stabilizes The Native State At The Expense Of Activity" 100.00 21 100.00 100.00 3.26e+00 PDB 3P33 "Insulin Fibrillation Is The Janus Face Of Induced Fit. A Chiral Clamp Stabilizes The Native State At The Expense Of Activity" 100.00 21 100.00 100.00 3.26e+00 PDB 3Q6E "Human Insulin In Complex With Cucurbit[7]uril" 100.00 21 100.00 100.00 3.26e+00 PDB 3ROV "Insulin's Biosynthesis And Activity Have Opposing Structural Requirements: A New Factor In Neonatal Diabetes Mellitus" 100.00 21 100.00 100.00 3.26e+00 PDB 3RTO "Acoustically Mounted Porcine Insulin Microcrystals Yield An X-Ray Sad Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 3T2A "Tmao-Grown Cubic Insulin (Porcine)" 100.00 21 100.00 100.00 3.26e+00 PDB 3TT8 "Crystal Structure Analysis Of Cu Human Insulin Derivative" 100.00 21 100.00 100.00 3.26e+00 PDB 3U4N "A Novel Covalently Linked Insulin Dimer" 100.00 21 100.00 100.00 3.26e+00 PDB 3V1G "Forestalling Insulin Fibrillation By Insertion Of A Chiral Clamp Mechanism-Based Application Of Protein Engineering To Global H" 100.00 21 100.00 100.00 3.26e+00 PDB 3W11 "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With Human Insulin, Alpha-ct Peptide(704-719) And Fab" 100.00 21 100.00 100.00 3.26e+00 PDB 3W12 "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" 100.00 21 100.00 100.00 3.26e+00 PDB 3W13 "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" 100.00 21 100.00 100.00 3.26e+00 PDB 3W7Y "0.92a Structure Of 2zn Human Insulin At 100k" 100.00 21 100.00 100.00 3.26e+00 PDB 3W7Z "1.15a Structure Of Human 2zn Insulin At 293k" 100.00 21 100.00 100.00 3.26e+00 PDB 3W80 "Crystal Structure Of Dodecamer Human Insulin With Double C-axis Length Of The Hexamer 2 Zn Insulin Cell" 100.00 21 100.00 100.00 3.26e+00 PDB 3ZI3 "Crystal Structure Of The B24his-insulin - Human Analogue" 100.00 21 100.00 100.00 3.26e+00 PDB 3ZQR "Nmepheb25 Insulin Analogue Crystal Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 3ZS2 "Tyrb25,Nmepheb26,Lysb28,Prob29-Insulin Analogue Crystal Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 3ZU1 "Structure Of Lysb29(Nepsilon Omega-Carboxyheptadecanoyl) Des(B30) Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4A7E "X-Ray Crystal Structure Of Porcine Insulin Flash-Cooled At High Pressure" 100.00 21 100.00 100.00 3.26e+00 PDB 4AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 4AJX "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4AJZ "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4AK0 "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4AKJ "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4CXL "Human Insulin Analogue (d-prob8)-insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4CXN "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form I" 100.00 21 100.00 100.00 3.26e+00 PDB 4CY7 "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form Ii" 100.00 21 100.00 100.00 3.26e+00 PDB 4EWW "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EWX "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EWZ "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EX0 "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EX1 "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EXX "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EY1 "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EY9 "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EYD "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EYN "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4EYP "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F0N "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F0O "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F1A "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F1B "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F1C "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F1D "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F1F "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F1G "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F4T "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F4V "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F51 "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4F8F "Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4FG3 "Crystal Structure Analysis Of The Human Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4FKA "High Resolution Structure Of The Manganese Derivative Of Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4GBC "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 3.26e+00 PDB 4GBI "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 3.26e+00 PDB 4GBK "Crystal Structure Of Aspart Insulin At Ph 8.5" 100.00 21 100.00 100.00 3.26e+00 PDB 4GBL "Crystal Structure Of Aspart Insulin At Ph 8.5" 100.00 21 100.00 100.00 3.26e+00 PDB 4GBN "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 3.26e+00 PDB 4INS "The Structure Of 2zn Pig Insulin Crystals At 1.5 Angstroms Resolution" 100.00 21 100.00 100.00 3.26e+00 PDB 4IUZ "High Resolution Crystal Structure Of Racemic Ester Insulin" 100.00 21 100.00 100.00 3.26e+00 PDB 4IYD "Insulin Glargine Crystal Structure 1" 100.00 21 100.00 100.00 3.83e+00 PDB 4IYF "Insulin Glargine Crystal Structure 2" 100.00 21 100.00 100.00 3.83e+00 PDB 4NIB "Crystal Structure Of Human Insulin Mutant B20 D-ala, B23 D-ala" 100.00 21 100.00 100.00 3.26e+00 PDB 4OGA "Insulin In Complex With Site 1 Of The Human Insulin Receptor" 100.00 21 100.00 100.00 3.26e+00 PDB 4P65 "Crystal Structure Of An Cyclohexylalanine Substituted Insulin Analog." 100.00 21 100.00 100.00 3.26e+00 PDB 4Q5Z "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Insulin" 100.00 20 100.00 100.00 3.54e+00 PDB 4RXW "Crystal Structure Of The Cobalt Human Insulin Derivative" 100.00 21 100.00 100.00 3.26e+00 PDB 4UNE "Human Insulin B26phe Mutant Crystal Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 4UNG "Human Insulin B26asn Mutant Crystal Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 4UNH "Human Insulin B26gly Mutant Crystal Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 4XC4 "Insulin Co-crystallizes In The Presence Of It Beta-cell Chaperone Sulfatide" 100.00 21 100.00 100.00 3.26e+00 PDB 5AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" 100.00 21 100.00 100.00 3.26e+00 PDB 5CNY "Crystal Structure Of Human Zinc Insulin At Ph 5.5" 100.00 21 100.00 100.00 3.26e+00 PDB 5CO2 "Crystalization Of Human Zinc Insulin At Ph 5.5" 100.00 21 100.00 100.00 3.26e+00 PDB 5CO6 "Crystal Structure Of Human Zinc Insulin At Ph 6.5" 100.00 21 100.00 100.00 3.26e+00 PDB 5CO9 "Crystal Structure Of Human Zinc Insulin At Ph 6.5" 100.00 21 100.00 100.00 3.26e+00 PDB 6INS "X-Ray Analysis Of The Single Chain B29-A1 Peptide-Linked Insulin Molecule. A Completely Inactive Analogue" 100.00 50 100.00 100.00 2.25e+00 PDB 7INS "Structure Of Porcine Insulin Cocrystallized With Clupeine Z" 100.00 21 100.00 100.00 3.26e+00 PDB 9INS "Monovalent Cation Binding In Cubic Insulin Crystals" 100.00 21 100.00 100.00 3.26e+00 DBJ BAH59081 "human M-proinsulin [synthetic construct]" 100.00 87 100.00 100.00 1.47e+00 DBJ BAJ17943 "insulin [synthetic construct]" 100.00 110 100.00 100.00 2.84e+00 DBJ BAM29044 "insulin, partial [Suncus murinus]" 100.00 77 100.00 100.00 1.31e+00 EMBL CAA23424 "unnamed protein product [synthetic construct]" 100.00 87 100.00 100.00 1.47e+00 EMBL CAA23475 "preproinsulin [Canis sp.]" 100.00 110 100.00 100.00 1.84e+00 EMBL CAA23828 "preproinsulin [Homo sapiens]" 100.00 110 100.00 100.00 2.84e+00 EMBL CAA43403 "Preproinsulin [Pan troglodytes]" 100.00 110 100.00 100.00 1.26e+00 EMBL CAA43405 "Preproinsulin [Chlorocebus aethiops]" 100.00 110 100.00 100.00 2.14e+00 GB AAA17540 "insulin, partial [Oryctolagus cuniculus]" 100.00 55 100.00 100.00 1.44e+00 GB AAA19033 "insulin [Oryctolagus cuniculus]" 100.00 110 100.00 100.00 1.26e+00 GB AAA36849 "preproinsulin [Macaca fascicularis]" 100.00 110 100.00 100.00 1.94e+00 GB AAA59172 "insulin [Homo sapiens]" 100.00 110 100.00 100.00 2.84e+00 GB AAA59173 "insulin [Homo sapiens]" 100.00 110 100.00 100.00 2.84e+00 PRF 0601246A insulin,prepro 100.00 110 100.00 100.00 2.84e+00 PRF 1006230A insulin,pro- 100.00 86 100.00 100.00 1.46e+00 PRF 550086A insulin 100.00 51 100.00 100.00 2.16e+00 PRF 560164B insulin 100.00 21 100.00 100.00 3.26e+00 PRF 580107B insulin 100.00 50 100.00 100.00 2.16e+00 REF NP_000198 "insulin preproprotein [Homo sapiens]" 100.00 110 100.00 100.00 2.84e+00 REF NP_001008996 "insulin preproprotein [Pan troglodytes]" 100.00 110 100.00 100.00 1.26e+00 REF NP_001075804 "insulin precursor [Oryctolagus cuniculus]" 100.00 110 100.00 100.00 1.26e+00 REF NP_001103242 "insulin precursor [Sus scrofa]" 100.00 108 100.00 100.00 2.20e+00 REF NP_001123565 "insulin precursor [Canis lupus familiaris]" 100.00 110 100.00 100.00 1.84e+00 SP P01308 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 110 100.00 100.00 2.84e+00 SP P01311 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 110 100.00 100.00 1.26e+00 SP P01315 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 108 100.00 100.00 2.20e+00 SP P01321 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 110 100.00 100.00 1.84e+00 SP P30406 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 110 100.00 100.00 1.94e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Human_Insulin_A-chain_peptide Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Human_Insulin_A-chain_peptide 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '80%DMSO-d6/20%H2O co-solvent system' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Human_Insulin_A-chain_peptide 3.03 mM 'natural abundance' DMSO-d6 80 % '[U-99% 2H]' H2O 20 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2007.030.16.06 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task processing stop_ _Details 'Transformed Bruker 600MHz spectrometer NMR data to software and converted to free induction decay format' save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 'Version 3.0 Rev 2007.068.09.07' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details 'Fourier transformed and Processed data to analyze and peak pick' save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version v3.3 loop_ _Vendor _Address _Electronic_address Kraulis . http://www.bio.cam.ac.uk/nmr/ansig3.3/ansig.html stop_ loop_ _Task 'data analysis' stop_ _Details 'transformed data from NMRPipe/NMRDraw to Ansig and analyzed and done the assignment.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . http://www.las.jp/english/products/s08_cyana/installation.html stop_ loop_ _Task 'structure solution' stop_ _Details 'Calculated structure using distance restraints and dihedral angle (phi) information obtained from assignments done in Ansig' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equipped with a triple resonance (z-axis) pulsed field gradient probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Insulin A-chain peptide was dissolved in 80%DMSO-d6/20%H2O co-solvent' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 288 . K pH 6.0 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_Reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DMSO-d6 H 1 'methyl protons' ppm 2.50 internal direct . . . 1.000000000 DMSO-d6 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H ROESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_Reference _Mol_system_component_name 'Insulin A-chain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.562 0.020 2 2 1 1 GLY HA3 H 3.562 0.020 2 3 1 1 GLY CA C 43.880 0.400 1 4 2 2 ILE H H 8.413 0.020 1 5 2 2 ILE HA H 4.236 0.020 1 6 2 2 ILE HB H 1.673 0.020 1 7 2 2 ILE HD1 H 0.772 0.020 1 8 2 2 ILE HG12 H 1.358 0.020 2 9 2 2 ILE HG13 H 1.027 0.020 2 10 2 2 ILE HG2 H 0.772 0.020 1 11 2 2 ILE CA C 61.040 0.400 1 12 2 2 ILE CB C 40.580 0.400 1 13 2 2 ILE CD1 C 14.780 0.400 1 14 2 2 ILE CG1 C 28.010 0.400 1 15 2 2 ILE CG2 C 19.040 0.400 1 16 3 3 VAL H H 8.128 0.020 1 17 3 3 VAL HA H 4.029 0.020 1 18 3 3 VAL HB H 1.902 0.020 1 19 3 3 VAL HG1 H 0.796 0.020 2 20 3 3 VAL HG2 H 0.796 0.020 2 21 3 3 VAL CB C 33.880 0.400 1 22 3 3 VAL CG1 C 22.910 0.400 1 23 3 3 VAL CG2 C 22.240 0.400 1 24 4 4 GLU H H 8.134 0.020 1 25 4 4 GLU HA H 4.208 0.020 1 26 4 4 GLU HB2 H 1.857 0.020 2 27 4 4 GLU HB3 H 1.718 0.020 2 28 4 4 GLU HG2 H 2.213 0.020 2 29 4 4 GLU HG3 H 2.213 0.020 2 30 4 4 GLU CA C 55.850 0.400 1 31 4 4 GLU CB C 30.830 0.400 1 32 4 4 GLU CG C 33.720 0.400 1 33 5 5 GLN H H 8.186 0.020 1 34 5 5 GLN HA H 4.178 0.020 1 35 5 5 GLN HB2 H 1.854 0.020 2 36 5 5 GLN HB3 H 1.736 0.020 2 37 5 5 GLN HE21 H 6.841 0.020 2 38 5 5 GLN HE22 H 7.406 0.020 2 39 5 5 GLN HG2 H 2.109 0.020 2 40 5 5 GLN HG3 H 2.109 0.020 2 41 6 6 CYS H H 8.243 0.020 1 42 6 6 CYS HA H 4.367 0.020 1 43 6 6 CYS HB2 H 2.758 0.020 2 44 6 6 CYS HB3 H 2.701 0.020 2 45 7 7 CYS H H 8.323 0.020 1 46 7 7 CYS HA H 4.435 0.020 1 47 7 7 CYS HB2 H 2.789 0.020 2 48 7 7 CYS HB3 H 2.732 0.020 2 49 8 8 THR H H 7.954 0.020 1 50 8 8 THR HA H 4.214 0.020 1 51 8 8 THR HB H 3.999 0.020 1 52 8 8 THR HG2 H 1.021 0.020 1 53 8 8 THR CA C 65.040 0.400 1 54 8 8 THR CB C 69.630 0.400 1 55 8 8 THR CG2 C 23.230 0.400 1 56 9 9 SER H H 7.949 0.020 1 57 9 9 SER HA H 4.334 0.020 1 58 9 9 SER HB2 H 3.621 0.020 2 59 9 9 SER HB3 H 3.574 0.020 2 60 9 9 SER CA C 58.050 0.400 1 61 9 9 SER CB C 65.240 0.400 1 62 10 10 ILE H H 7.977 0.020 1 63 10 10 ILE HA H 4.083 0.020 1 64 10 10 ILE HB H 1.749 0.020 1 65 10 10 ILE HD1 H 0.796 0.020 1 66 10 10 ILE HG12 H 1.375 0.020 2 67 10 10 ILE HG13 H 1.070 0.020 2 68 10 10 ILE HG2 H 0.796 0.020 1 69 10 10 ILE CB C 39.870 0.400 1 70 10 10 ILE CD1 C 14.800 0.400 1 71 10 10 ILE CG1 C 28.050 0.400 1 72 10 10 ILE CG2 C 19.060 0.400 1 73 11 11 CYS H H 8.147 0.020 1 74 11 11 CYS HA H 4.331 0.020 1 75 11 11 CYS HB2 H 2.761 0.020 2 76 11 11 CYS HB3 H 2.680 0.020 2 77 12 12 SER H H 8.005 0.020 1 78 12 12 SER HA H 4.254 0.020 1 79 12 12 SER HB2 H 3.642 0.020 2 80 12 12 SER HB3 H 3.571 0.020 2 81 12 12 SER CA C 59.330 0.400 1 82 12 12 SER CB C 65.270 0.400 1 83 13 13 LEU H H 8.032 0.020 1 84 13 13 LEU HA H 4.053 0.020 1 85 13 13 LEU HB2 H 1.268 0.020 2 86 13 13 LEU HB3 H 1.268 0.020 2 87 13 13 LEU HD1 H 0.774 0.020 2 88 13 13 LEU HD2 H 0.712 0.020 2 89 13 13 LEU HG H 1.467 0.020 1 90 13 13 LEU CB C 43.690 0.400 1 91 13 13 LEU CD1 C 26.680 0.400 1 92 13 13 LEU CD2 C 24.960 0.400 1 93 13 13 LEU CG C 27.800 0.400 1 94 14 14 TYR H H 7.751 0.020 1 95 14 14 TYR HA H 4.337 0.020 1 96 14 14 TYR HB2 H 2.951 0.020 2 97 14 14 TYR HB3 H 2.588 0.020 2 98 14 14 TYR HD1 H 6.994 0.020 1 99 14 14 TYR HD2 H 6.994 0.020 1 100 14 14 TYR HE1 H 6.609 0.020 1 101 14 14 TYR HE2 H 6.609 0.020 1 102 14 14 TYR CB C 40.170 0.400 1 103 15 15 GLN H H 8.027 0.020 1 104 15 15 GLN HA H 4.120 0.020 1 105 15 15 GLN HB2 H 1.954 0.020 2 106 15 15 GLN HB3 H 1.788 0.020 2 107 15 15 GLN HE21 H 6.855 0.020 2 108 15 15 GLN HE22 H 7.428 0.020 2 109 15 15 GLN HG2 H 2.133 0.020 2 110 15 15 GLN HG3 H 2.133 0.020 2 111 15 15 GLN CB C 30.540 0.400 1 112 15 15 GLN CG C 35.020 0.400 1 stop_ save_