data_19822 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of B25-(alpha, beta)-dehydro-phenylalanine insulin ; _BMRB_accession_number 19822 _BMRB_flat_file_name bmr19822.str _Entry_type original _Submission_date 2014-02-27 _Accession_date 2014-02-27 _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 Yang yanwu . . 2 Weiss Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 277 "13C chemical shifts" 138 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-08-25 original author . stop_ _Original_release_date 2014-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protective hinge in insulin opens to enable its receptor engagement' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25092300 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Menting John G. . 2 Yang Yanwu . . 3 Chan ShuJin . . 4 Phillips Nelson B. . 5 Smith Brian J. . 6 Whittaker Jonathan . . 7 Wickramasinghe Nalinda P. . 8 Whittaker Linda J. . 9 Pandyarajan Vijay . . 10 Wan Zhu-li . . 11 Yadav Satya P. . 12 Carroll Julie M. . 13 Strokes Natalie . . 14 Roberts Charles T. . 15 Ismail-Beigi Faramarz . . 16 Milewski Wieslawa . . 17 Steiner Donald F. . 18 Chauhan Virander S. . 19 Ward Colin W. . 20 Weiss Michael A. . 21 Lawrence Michael C. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. USA' _Journal_volume 111 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E3395 _Page_last E3404 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'B25-(alpha, beta)-dehydro-phenylalanine insulin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Insulin_1 $entity_1 Insulin_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2383.700 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIVEQCCTSICSLYQLENYC N ; 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 16 LEU 17 GLU 18 ASN 19 TYR 20 CYS 21 ASN 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 1.52e-04 BMRB 1002 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1004 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1006 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1008 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1010 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1012 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1014 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1016 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1018 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1020 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1022 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1023 "insulin B chain" 95.24 42 100.00 100.00 1.05e-03 BMRB 11016 "Chain A" 100.00 21 100.00 100.00 1.52e-04 BMRB 1344 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 15464 "chain A" 100.00 21 100.00 100.00 1.52e-04 BMRB 1585 "insulin A chain" 95.24 21 100.00 100.00 1.28e-03 BMRB 1587 "insulin A chain" 95.24 21 100.00 100.00 1.28e-03 BMRB 16026 INSULIN_A_CHAIN 100.00 21 100.00 100.00 1.52e-04 BMRB 16027 INSULIN_A_CHAIN 100.00 21 100.00 100.00 1.52e-04 BMRB 1632 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 16343 INSULIN_A_CHAIN 100.00 21 100.00 100.00 1.52e-04 BMRB 16608 Proinsulin 100.00 86 100.00 100.00 5.99e-05 BMRB 16663 "entity, chain 1" 100.00 21 100.00 100.00 1.52e-04 BMRB 16915 "entity, chain 1" 100.00 22 100.00 100.00 1.61e-04 BMRB 17107 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 1761 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 17803 "InsulinGR 1" 100.00 22 100.00 100.00 1.61e-04 BMRB 18858 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 18859 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 18921 chain_A 100.00 21 100.00 100.00 1.52e-04 BMRB 18923 chain_A 100.00 21 100.00 100.00 1.52e-04 BMRB 18924 chain_A 100.00 21 100.00 100.00 1.52e-04 BMRB 18925 chain_A 100.00 21 100.00 100.00 1.52e-04 BMRB 19978 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 19979 entity 100.00 51 100.00 100.00 1.21e-04 BMRB 20052 Human_Insulin_A-chain_peptide 71.43 15 100.00 100.00 4.56e+00 BMRB 20053 Insulin_A-chain_variant_peptide 71.43 17 100.00 100.00 3.29e+00 BMRB 25260 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 25261 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 4266 [D-AlaB26]destetra(B27-B30)insulin-B26-amide 100.00 47 100.00 100.00 1.07e-04 PDB 1A7F "Insulin Mutant B16 Glu, B24 Gly, Des-B30, Nmr, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1AI0 "R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 PDB 1B9E "Human Insulin Mutant Serb9glu" 100.00 21 100.00 100.00 1.52e-04 PDB 1BEN "Insulin Complexed With 4-Hydroxybenzamide" 95.24 21 100.00 100.00 1.28e-03 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 1.52e-04 PDB 1DEI "Desheptapeptide (B24-B30) Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1EFE "An Active Mini-Proinsulin, M2pi" 100.00 60 100.00 100.00 8.68e-05 PDB 1EV3 "Structure Of The Rhombohedral Form Of The M-cresol/insulin R6 Hexamer" 100.00 21 100.00 100.00 1.52e-04 PDB 1EV6 "Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" 100.00 21 100.00 100.00 1.52e-04 PDB 1EVR "The Structure Of The ResorcinolINSULIN R6 HEXAMER" 100.00 21 100.00 100.00 1.52e-04 PDB 1FU2 "First Protein Structure Determined From X-Ray Powder Diffraction Data" 100.00 21 100.00 100.00 1.52e-04 PDB 1FUB "First Protein Structure Determined From X-Ray Powder Diffraction Data" 100.00 21 100.00 100.00 1.52e-04 PDB 1G7A "1.2 A Structure Of T3r3 Human Insulin At 100 K" 100.00 21 100.00 100.00 1.52e-04 PDB 1G7B "1.3 A Structure Of T3r3 Human Insulin At 100 K" 100.00 21 100.00 100.00 1.52e-04 PDB 1GUJ "Insulin At Ph 2: Structural Analysis Of The Conditions Promoting Insulin Fibre Formation." 100.00 21 100.00 100.00 1.52e-04 PDB 1HIQ "Paradoxical Structure And Function In A Mutant Human Insulin Associated With Diabetes Mellitus" 100.00 21 100.00 100.00 1.52e-04 PDB 1HIS "Structure And Dynamics Of Des-Pentapeptide-Insulin In Solution: The Molten-Globule Hypothesis." 100.00 21 100.00 100.00 1.52e-04 PDB 1HIT "Receptor Binding Redefined By A Structural Switch In A Mutant Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1HLS "Nmr Structure Of The Human Insulin-His(B16)" 100.00 21 100.00 100.00 1.52e-04 PDB 1HTV "Crystal Structure Of Destripeptide (B28-B30) Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1HUI "Insulin Mutant (B1, B10, B16, B27)glu, Des-B30, Nmr, 25 Structures" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 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 1.52e-04 PDB 1JCO "Solution Structure Of The Monomeric [thr(B27)->pro,Pro(B28)- >thr] Insulin Mutant (Pt Insulin)" 100.00 21 100.00 100.00 1.52e-04 PDB 1LPH "Lys(B28)pro(B29)-Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1M5A "Crystal Structure Of 2-Co(2+)-Insulin At 1.2a Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 1MHI "Three-Dimensional Solution Structure Of An Insulin Dimer. A Study Of The B9(Asp) Mutant Of Human Insulin Using Nuclear Magnetic" 95.24 21 100.00 100.00 1.28e-03 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 1.52e-04 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 1.52e-04 PDB 1MSO "T6 Human Insulin At 1.0 A Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 1OS3 "Dehydrated T6 Human Insulin At 100 K" 100.00 21 100.00 100.00 1.52e-04 PDB 1OS4 "Dehydrated T6 Human Insulin At 295 K" 100.00 21 100.00 100.00 1.52e-04 PDB 1QIY "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Phenol" 100.00 21 100.00 100.00 1.52e-04 PDB 1QIZ "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Resorcinol" 100.00 21 100.00 100.00 1.52e-04 PDB 1QJ0 "Human Insulin Hexamers With Chain B His Mutated To Tyr" 100.00 21 100.00 100.00 1.52e-04 PDB 1SDB "Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1SF1 "Nmr Structure Of Human Insulin Under Amyloidogenic Condition, 15 Structures" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 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 1.15e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 PDB 1TRZ "Crystallographic Evidence For Dual Coordination Around Zinc In The T3r3 Human Insulin Hexamer" 100.00 21 100.00 100.00 1.52e-04 PDB 1TYL "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" 100.00 21 100.00 100.00 1.52e-04 PDB 1TYM "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" 100.00 21 100.00 100.00 1.52e-04 PDB 1UZ9 "Crystallographic And Solution Studies Of N-Lithocholyl Insulin: A New Generation Of Prolonged-Acting Insulins." 100.00 21 100.00 100.00 1.52e-04 PDB 1W8P "Structural Properties Of The B25tyr-Nme-B26phe Insulin Mutant." 100.00 21 100.00 100.00 1.52e-04 PDB 1WAV "Crystal Structure Of Form B Monoclinic Crystal Of Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1XDA "Structure Of Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1XGL "Human Insulin Disulfide Isomer, Nmr, 10 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1ZEG "Structure Of B28 Asp Insulin In Complex With Phenol" 100.00 21 100.00 100.00 1.52e-04 PDB 1ZEH "Structure Of Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1ZEI "Cross-Linked B28 Asp Insulin" 100.00 53 100.00 100.00 8.42e-05 PDB 1ZNI Insulin 100.00 21 100.00 100.00 1.52e-04 PDB 1ZNJ "Insulin, Monoclinic Crystal Form" 100.00 21 100.00 100.00 1.52e-04 PDB 2AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2C8Q "Insuline(1sec) And Uv Laser Excited Fluorescence" 100.00 21 100.00 100.00 1.52e-04 PDB 2C8R "Insuline(60sec) And Uv Laser Excited Fluorescence" 100.00 21 100.00 100.00 1.52e-04 PDB 2CEU "Despentapeptide Insulin In Acetic Acid (Ph 2)" 100.00 21 100.00 100.00 1.52e-04 PDB 2EFA "Neutron Crystal Structure Of Cubic Insulin At Pd6.6" 100.00 21 100.00 100.00 1.52e-04 PDB 2G4M "Insulin Collected At 2.0 A Wavelength" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 PDB 2HIU "Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc- Free, 10 Structures" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 PDB 2JV1 "Nmr Structure Of Human Insulin Monomer In 35% Cd3cn Zinc Free, 50 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2K91 "Enhancing The Activity Of Insulin By Stereospecific Unfolding" 100.00 21 100.00 100.00 1.52e-04 PDB 2K9R "Enhancing The Activity Of Insulin By Stereospecific Unfolding" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 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 1.52e-04 PDB 2KQP "Nmr Structure Of Proinsulin" 100.00 86 100.00 100.00 5.99e-05 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 1.52e-04 PDB 2KXK "Human Insulin Mutant A22gly-B31lys-B32arg" 100.00 22 100.00 100.00 1.61e-04 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 1.52e-04 PDB 2LGB "Modified A22gly-B31arg Human Insulin" 100.00 22 100.00 100.00 1.61e-04 PDB 2M1D "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water/acetonitrile Solutions." 100.00 21 100.00 100.00 1.52e-04 PDB 2M1E "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water Solutions." 100.00 21 100.00 100.00 1.52e-04 PDB 2M2M "Structure Of [l-hisb24] Insulin Analogue At Ph 1.9" 100.00 21 100.00 100.00 1.52e-04 PDB 2M2N "Structure Of [l-hisb24] Insulin Analogue At Ph 8.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2M2O "Structure Of [d-hisb24] Insulin Analogue At Ph 1.9" 100.00 21 100.00 100.00 1.52e-04 PDB 2M2P "Structure Of [d-hisb24] Insulin Analogue At Ph 8.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2MLI "Nmr Structure Of B25-(alpha, Beta)-dehydro-phenylalanine Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 2MPG "Solution Structure Of The [aibb8,lysb28,prob29]-insulin Analogue" 100.00 21 100.00 100.00 1.52e-04 PDB 2MVC "Solution Structure Of Human Insulin At Ph 1.9" 100.00 21 100.00 100.00 1.52e-04 PDB 2MVD "Solution Structure Of [glnb22]-insulin Mutant At Ph 1.9" 100.00 21 100.00 100.00 1.52e-04 PDB 2OLY "Structure Of Human Insulin In Presence Of Urea At Ph 7.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2OLZ "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 7.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2OM0 "Structure Of Human Insulin In Presence Of Urea At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 2OM1 "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 2OMG "Structure Of Human Insulin Cocrystallized With Protamine And Urea" 100.00 21 100.00 100.00 1.52e-04 PDB 2OMH "Structure Of Human Insulin Cocrystallized With Arg-12 Peptide In Presence Of Urea" 100.00 21 100.00 100.00 1.52e-04 PDB 2OMI "Structure Of Human Insulin Cocrystallized With Protamine" 100.00 21 100.00 100.00 1.52e-04 PDB 2QIU "Structure Of Human Arg-Insulin" 100.00 22 100.00 100.00 1.33e-04 PDB 2R34 "Crystal Structure Of Mn Human Arg-Insulin" 100.00 22 100.00 100.00 1.33e-04 PDB 2R35 "Crystal Structure Of Rb Human Arg-Insulin" 100.00 22 100.00 100.00 1.33e-04 PDB 2R36 "Crystal Structure Of Ni Human Arg-Insulin" 100.00 22 100.00 100.00 1.33e-04 PDB 2RN5 "Humal Insulin Mutant B31lys-B32arg" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 PDB 2VJZ "Crystal Structure Form Ultalente Insulin Microcrystals" 100.00 21 100.00 100.00 1.52e-04 PDB 2VK0 "Crystal Structure Form Ultalente Insulin Microcrystals" 100.00 21 100.00 100.00 1.52e-04 PDB 2W44 "Structure Deltaa1-a4 Insulin" 80.95 17 100.00 100.00 1.24e-01 PDB 2WBY "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Insulin" 95.24 20 100.00 100.00 9.42e-04 PDB 2WC0 "Crystal Structure Of Human Insulin Degrading Enzyme In Complex With Iodinated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 2WRU "Semi-synthetic Highly Active Analogue Of Human Insulin Nmealab26-dti-nh2" 100.00 21 100.00 100.00 1.52e-04 PDB 2WRV "Semi-Synthetic Highly Active Analogue Of Human Insulin Nmehisb26-Dti-Nh2" 100.00 21 100.00 100.00 1.52e-04 PDB 2WRW "Semi-Synthetic Highly Active Analogue Of Human Insulin D- Prob26-Dti-Nh2" 100.00 21 100.00 100.00 1.52e-04 PDB 2WRX "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 3.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS0 "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 7.5" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS1 "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Monomer Form" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS4 "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti In Monomer Form" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS6 "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Hexamer Form" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS7 "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti" 100.00 21 100.00 100.00 1.52e-04 PDB 2ZPP "Neutron Crystal Structure Of Cubic Insulin At Pd9" 100.00 21 100.00 100.00 1.52e-04 PDB 3AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 PDB 3E7Y "Structure Of Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 3E7Z "Structure Of Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 3EXX "Structure Of The T6 Human Insulin Derivative With Nickel At 1.35 A Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 3FHP "A Neutron Crystallographic Analysis Of A Porcine 2zn Insulin At 2.0 A Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 3I3Z "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 3I40 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 3ILG "Crystal Structure Of Humnan Insulin Sr+2 Complex" 100.00 21 100.00 100.00 1.52e-04 PDB 3INC "Crystal Structure Of Human Insulin With Ni+2 Complex" 100.00 21 100.00 100.00 1.52e-04 PDB 3INS "Structure Of Insulin. Results Of Joint Neutron And X-ray Refinement" 100.00 21 100.00 100.00 1.52e-04 PDB 3IR0 "Crystal Structure Of Human Insulin Complexed With Cu+2 Metal Ion" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 PDB 3Q6E "Human Insulin In Complex With Cucurbit[7]uril" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 PDB 3RTO "Acoustically Mounted Porcine Insulin Microcrystals Yield An X-Ray Sad Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 3T2A "Tmao-Grown Cubic Insulin (Porcine)" 100.00 21 100.00 100.00 1.52e-04 PDB 3TT8 "Crystal Structure Analysis Of Cu Human Insulin Derivative" 100.00 21 100.00 100.00 1.52e-04 PDB 3U4N "A Novel Covalently Linked Insulin Dimer" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 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 1.52e-04 PDB 3W7Y "0.92a Structure Of 2zn Human Insulin At 100k" 100.00 21 100.00 100.00 1.52e-04 PDB 3W7Z "1.15a Structure Of Human 2zn Insulin At 293k" 100.00 21 100.00 100.00 1.52e-04 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 1.52e-04 PDB 3ZI3 "Crystal Structure Of The B24his-insulin - Human Analogue" 100.00 21 100.00 100.00 1.52e-04 PDB 3ZQR "Nmepheb25 Insulin Analogue Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 3ZS2 "Tyrb25,Nmepheb26,Lysb28,Prob29-Insulin Analogue Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 3ZU1 "Structure Of Lysb29(Nepsilon Omega-Carboxyheptadecanoyl) Des(B30) Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4A7E "X-Ray Crystal Structure Of Porcine Insulin Flash-Cooled At High Pressure" 100.00 21 100.00 100.00 1.52e-04 PDB 4AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 4AJX "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4AJZ "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4AK0 "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4AKJ "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4CXL "Human Insulin Analogue (d-prob8)-insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4CXN "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form I" 100.00 21 100.00 100.00 1.52e-04 PDB 4CY7 "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form Ii" 100.00 21 100.00 100.00 1.52e-04 PDB 4EWW "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EWX "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EWZ "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EX0 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EX1 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EXX "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EY1 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EY9 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EYD "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EYN "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EYP "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F0N "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F0O "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1A "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1B "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1C "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1D "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1F "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1G "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F4T "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F4V "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F51 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F8F "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4FG3 "Crystal Structure Analysis Of The Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4FKA "High Resolution Structure Of The Manganese Derivative Of Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBC "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBI "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBK "Crystal Structure Of Aspart Insulin At Ph 8.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBL "Crystal Structure Of Aspart Insulin At Ph 8.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBN "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4INS "The Structure Of 2zn Pig Insulin Crystals At 1.5 Angstroms Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 4IUZ "High Resolution Crystal Structure Of Racemic Ester Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4NIB "Crystal Structure Of Human Insulin Mutant B20 D-ala, B23 D-ala" 100.00 21 100.00 100.00 1.52e-04 PDB 4OGA "Insulin In Complex With Site 1 Of The Human Insulin Receptor" 100.00 21 100.00 100.00 1.52e-04 PDB 4P65 "Crystal Structure Of An Cyclohexylalanine Substituted Insulin Analog." 100.00 21 100.00 100.00 1.52e-04 PDB 4Q5Z "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Insulin" 95.24 20 100.00 100.00 9.42e-04 PDB 4RXW "Crystal Structure Of The Cobalt Human Insulin Derivative" 100.00 21 100.00 100.00 1.52e-04 PDB 4UNE "Human Insulin B26phe Mutant Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 4UNG "Human Insulin B26asn Mutant Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 4UNH "Human Insulin B26gly Mutant Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 4XC4 "Insulin Co-crystallizes In The Presence Of It Beta-cell Chaperone Sulfatide" 100.00 21 100.00 100.00 1.52e-04 PDB 5AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 5CNY "Crystal Structure Of Human Zinc Insulin At Ph 5.5" 100.00 21 100.00 100.00 1.52e-04 PDB 5CO2 "Crystalization Of Human Zinc Insulin At Ph 5.5" 100.00 21 100.00 100.00 1.52e-04 PDB 5CO6 "Crystal Structure Of Human Zinc Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 5CO9 "Crystal Structure Of Human Zinc Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 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 1.15e-04 PDB 7INS "Structure Of Porcine Insulin Cocrystallized With Clupeine Z" 100.00 21 100.00 100.00 1.52e-04 PDB 9INS "Monovalent Cation Binding In Cubic Insulin Crystals" 100.00 21 100.00 100.00 1.52e-04 DBJ BAH59081 "human M-proinsulin [synthetic construct]" 100.00 87 100.00 100.00 5.68e-05 DBJ BAJ17943 "insulin [synthetic construct]" 100.00 110 100.00 100.00 5.75e-05 DBJ BAM29044 "insulin, partial [Suncus murinus]" 100.00 77 100.00 100.00 4.41e-05 EMBL CAA23424 "unnamed protein product [synthetic construct]" 100.00 87 100.00 100.00 5.68e-05 EMBL CAA23475 "preproinsulin [Canis sp.]" 100.00 110 100.00 100.00 3.91e-05 EMBL CAA23828 "preproinsulin [Homo sapiens]" 100.00 110 100.00 100.00 5.75e-05 EMBL CAA43403 "Preproinsulin [Pan troglodytes]" 100.00 110 100.00 100.00 3.57e-05 EMBL CAA43405 "Preproinsulin [Chlorocebus aethiops]" 100.00 110 100.00 100.00 3.91e-05 GB AAA17540 "insulin, partial [Oryctolagus cuniculus]" 100.00 55 100.00 100.00 4.30e-05 GB AAA19033 "insulin [Oryctolagus cuniculus]" 100.00 110 100.00 100.00 3.87e-05 GB AAA36849 "preproinsulin [Macaca fascicularis]" 100.00 110 100.00 100.00 3.68e-05 GB AAA59172 "insulin [Homo sapiens]" 100.00 110 100.00 100.00 5.75e-05 GB AAA59173 "insulin [Homo sapiens]" 100.00 110 100.00 100.00 5.75e-05 PRF 0601246A insulin,prepro 100.00 110 100.00 100.00 5.75e-05 PRF 1006230A insulin,pro- 100.00 86 100.00 100.00 5.63e-05 PRF 550086A insulin 100.00 51 100.00 100.00 1.04e-04 PRF 560164B insulin 100.00 21 100.00 100.00 1.52e-04 PRF 580107B insulin 100.00 50 100.00 100.00 9.91e-05 REF NP_000198 "insulin preproprotein [Homo sapiens]" 100.00 110 100.00 100.00 5.75e-05 REF NP_001008996 "insulin preproprotein [Pan troglodytes]" 100.00 110 100.00 100.00 3.57e-05 REF NP_001075804 "insulin precursor [Oryctolagus cuniculus]" 100.00 110 100.00 100.00 3.87e-05 REF NP_001103242 "insulin precursor [Sus scrofa]" 100.00 108 100.00 100.00 5.54e-05 REF NP_001123565 "insulin precursor [Canis lupus familiaris]" 100.00 110 100.00 100.00 3.91e-05 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 5.75e-05 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 3.87e-05 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 5.54e-05 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 3.91e-05 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 3.68e-05 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 3958.224 _Mol_thiol_state . _Details . _Residue_count 30 _Mol_residue_sequence ; FVNQHLCGSDLVEALYLVCG ERGFXYTKPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 PHE 2 23 VAL 3 24 ASN 4 25 GLN 5 26 HIS 6 27 LEU 7 28 CYS 8 29 GLY 9 30 SER 10 31 ASP 11 32 LEU 12 33 VAL 13 34 GLU 14 35 ALA 15 36 LEU 16 37 TYR 17 38 LEU 18 39 VAL 19 40 CYS 20 41 GLY 21 42 GLU 22 43 ARG 23 44 GLY 24 45 PHE 25 46 DHE 26 47 TYR 27 48 THR 28 49 LYS 29 50 PRO 30 51 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-14 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 PDB 2MLI "Nmr Structure Of B25-(alpha, Beta)-dehydro-phenylalanine Insulin" 100.00 30 100.00 100.00 5.62e-12 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_DHE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'HEME D' _BMRB_code DHE _PDB_code DHE _Standard_residue_derivative . _Molecular_mass 712.484 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? OMB OMB O . 0 . ? C3B C3B C . 0 . ? CGB CGB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? C4B C4B C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? OMC OMC O . 0 . ? C3C C3C C . 0 . ? CGC CGC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? O1C O1C O . 0 . ? O2C O2C O . 0 . ? C4C C4C C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HGB1 HGB1 H . 0 . ? HGB2 HGB2 H . 0 . ? HGB3 HGB3 H . 0 . ? HAB1 HAB1 H . 0 . ? HAB2 HAB2 H . 0 . ? H2B H2B H . 0 . ? HGC1 HGC1 H . 0 . ? HGC2 HGC2 H . 0 . ? HGC3 HGC3 H . 0 . ? HAC1 HAC1 H . 0 . ? HAC2 HAC2 H . 0 . ? H2C H2C H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? DOUB NB C1B ? ? SING NB C4B ? ? SING C1B C2B ? ? DOUB C2B OMB ? ? SING C2B C3B ? ? SING C3B CGB ? ? SING C3B CAB ? ? SING C3B C4B ? ? SING CGB HGB1 ? ? SING CGB HGB2 ? ? SING CGB HGB3 ? ? SING CAB CBB ? ? SING CAB HAB1 ? ? SING CAB HAB2 ? ? DOUB CBB O1B ? ? SING CBB O2B ? ? SING O2B H2B ? ? DOUB NC C1C ? ? SING NC C4C ? ? SING C1C C2C ? ? DOUB C2C OMC ? ? SING C2C C3C ? ? SING C3C CGC ? ? SING C3C CAC ? ? SING C3C C4C ? ? SING CGC HGC1 ? ? SING CGC HGC2 ? ? SING CGC HGC3 ? ? SING CAC CBC ? ? SING CAC HAC1 ? ? SING CAC HAC2 ? ? DOUB CBC O1C ? ? SING CBC O2C ? ? SING O2C H2C ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'recombinant technology' . Pichia pastoris . pPICZalpha stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' $entity_2 0.5 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_4D_13C,_13C-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C, 13C-NOESY' _Sample_label $sample_1 save_ save_4D_15N,_13C-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N, 13C-NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 7 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D C(CO)NH' '4D 13C, 13C-NOESY' '4D 15N, 13C-NOESY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Insulin_1 _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 3.9150 . . 2 1 1 GLY HA3 H 3.9680 . . 3 1 1 GLY CA C 43.5200 . . 4 2 2 ILE H H 7.0800 . . 5 2 2 ILE HA H 3.8200 . . 6 2 2 ILE HG12 H 1.1200 . . 7 2 2 ILE HG13 H 0.7800 . . 8 2 2 ILE HG2 H 0.6150 . . 9 2 2 ILE HD1 H 0.4850 . . 10 2 2 ILE CA C 63.4300 . . 11 2 2 ILE CB C 37.7700 . . 12 2 2 ILE CG1 C 28.3400 . . 13 2 2 ILE CG2 C 16.6800 . . 14 2 2 ILE CD1 C 14.6600 . . 15 3 3 VAL H H 8.1900 . . 16 3 3 VAL HA H 3.5400 . . 17 3 3 VAL HB H 1.8800 . . 18 3 3 VAL HG1 H 0.8000 . . 19 3 3 VAL HG2 H 0.8500 . . 20 3 3 VAL CB C 31.4200 . . 21 3 3 VAL CG1 C 21.1600 . . 22 3 3 VAL CG2 C 22.4800 . . 23 3 3 VAL N N 122.9800 . . 24 4 4 GLU H H 8.3500 . . 25 4 4 GLU HA H 4.0400 . . 26 4 4 GLU HB2 H 2.1100 . . 27 4 4 GLU HG2 H 2.4300 . . 28 4 4 GLU HG3 H 2.2700 . . 29 4 4 GLU CB C 29.0000 . . 30 4 4 GLU CG C 36.5400 . . 31 4 4 GLU N N 121.7100 . . 32 5 5 GLN H H 8.2600 . . 33 5 5 GLN HA H 3.9900 . . 34 5 5 GLN HB2 H 1.9900 . . 35 5 5 GLN HB3 H 2.2600 . . 36 5 5 GLN HG2 H 2.3400 . . 37 5 5 GLN HG3 H 2.4300 . . 38 5 5 GLN HE21 H 7.4700 . . 39 5 5 GLN HE22 H 6.8300 . . 40 5 5 GLN CA C 58.3400 . . 41 5 5 GLN CB C 29.4600 . . 42 5 5 GLN CG C 34.1300 . . 43 5 5 GLN N N 110.8700 . . 44 5 5 GLN NE2 N 112.0700 . . 45 6 6 CYS HB2 H 2.9700 . . 46 6 6 CYS HB3 H 2.9700 . . 47 6 6 CYS CB C 39.400 . . 48 7 7 CYS H H 8.1600 . . 49 7 7 CYS HA H 4.8400 . . 50 7 7 CYS HB2 H 3.2800 . . 51 7 7 CYS HB3 H 3.7200 . . 52 7 7 CYS CA C 56.9700 . . 53 7 7 CYS CB C 38.8100 . . 54 7 7 CYS N N 118.5900 . . 55 8 8 THR H H 8.2300 . . 56 8 8 THR HA H 3.9800 . . 57 8 8 THR HB H 4.3700 . . 58 8 8 THR HG2 H 1.1900 . . 59 8 8 THR CA C 64.4800 . . 60 8 8 THR CB C 68.6000 . . 61 8 8 THR CG2 C 22.3000 . . 62 9 9 SER H H 7.3200 . . 63 9 9 SER HA H 4.7060 . . 64 9 9 SER HB2 H 3.8010 . . 65 9 9 SER HB3 H 3.9480 . . 66 9 9 SER CA C 56.4800 . . 67 9 9 SER CB C 64.5900 . . 68 10 10 ILE H H 7.8100 . . 69 10 10 ILE HA H 4.2500 . . 70 10 10 ILE HB H 1.4800 . . 71 10 10 ILE HG12 H 0.9700 . . 72 10 10 ILE HG13 H 0.2900 . . 73 10 10 ILE HG2 H 0.5900 . . 74 10 10 ILE HD1 H 0.4100 . . 75 10 10 ILE CA C 60.1800 . . 76 10 10 ILE CB C 38.9000 . . 77 10 10 ILE CG1 C 27.1800 . . 78 10 10 ILE CG2 C 17.2800 . . 79 10 10 ILE CD1 C 12.4600 . . 80 10 10 ILE N N 117.5500 . . 81 11 11 CYS H H 9.9200 . . 82 12 12 SER HA H 4.5600 . . 83 12 12 SER HB2 H 3.9300 . . 84 12 12 SER HB3 H 4.1800 . . 85 12 12 SER CA C 56.6100 . . 86 12 12 SER CB C 65.7500 . . 87 13 13 LEU H H 8.6500 . . 88 13 13 LEU HA H 3.7900 . . 89 13 13 LEU HB2 H 1.3300 . . 90 13 13 LEU HB3 H 1.4400 . . 91 13 13 LEU HG H 1.4400 . . 92 13 13 LEU HD1 H 0.8000 . . 93 13 13 LEU HD2 H 0.7600 . . 94 13 13 LEU CA C 58.4800 . . 95 13 13 LEU CB C 41.1700 . . 96 13 13 LEU CG C 26.9700 . . 97 13 13 LEU CD1 C 24.4700 . . 98 13 13 LEU CD2 C 24.4200 . . 99 13 13 LEU N N 121.9300 . . 100 14 14 TYR H H 7.6000 . . 101 14 14 TYR HA H 4.2500 . . 102 14 14 TYR HB2 H 2.9100 . . 103 14 14 TYR HB3 H 2.9700 . . 104 14 14 TYR HD1 H 7.0400 . . 105 14 14 TYR HD2 H 7.0400 . . 106 14 14 TYR HE1 H 6.7760 . . 107 14 14 TYR HE2 H 6.7760 . . 108 14 14 TYR CA C 60.0400 . . 109 14 14 TYR CB C 37.7300 . . 110 14 14 TYR CD1 C 133.0600 . . 111 14 14 TYR CD2 C 133.0600 . . 112 14 14 TYR CE1 C 118.3300 . . 113 14 14 TYR CE2 C 118.3300 . . 114 14 14 TYR N N 115.9300 . . 115 15 15 GLN H H 7.4300 . . 116 15 15 GLN HA H 3.8700 . . 117 15 15 GLN HB2 H 2.2800 . . 118 15 15 GLN HB3 H 1.9200 . . 119 15 15 GLN HG2 H 2.2000 . . 120 15 15 GLN HG3 H 2.3700 . . 121 15 15 GLN HE21 H 7.4700 . . 122 15 15 GLN HE22 H 6.9200 . . 123 15 15 GLN CA C 58.4700 . . 124 15 15 GLN CB C 29.2800 . . 125 15 15 GLN CG C 35.3400 . . 126 15 15 GLN N N 118.2600 . . 127 15 15 GLN NE2 N 112.0900 . . 128 16 16 LEU H H 7.8700 . . 129 16 16 LEU HA H 4.0700 . . 130 16 16 LEU HB2 H 1.4000 . . 131 16 16 LEU HB3 H 1.9200 . . 132 16 16 LEU HG H 1.6900 . . 133 16 16 LEU HD1 H 0.7160 . . 134 16 16 LEU HD2 H 0.7300 . . 135 16 16 LEU CA C 57.9500 . . 136 16 16 LEU CB C 41.9800 . . 137 16 16 LEU CG C 27.0100 . . 138 16 16 LEU CD1 C 24.7200 . . 139 16 16 LEU CD2 C 25.9800 . . 140 16 16 LEU N N 119.8500 . . 141 17 17 GLU H H 8.0500 . . 142 17 17 GLU HA H 4.1100 . . 143 17 17 GLU HB2 H 1.9100 . . 144 17 17 GLU HB3 H 1.9700 . . 145 17 17 GLU HG2 H 2.1800 . . 146 17 17 GLU HG3 H 2.3100 . . 147 17 17 GLU CA C 58.2000 . . 148 17 17 GLU CB C 29.3100 . . 149 17 17 GLU CG C 36.5900 . . 150 17 17 GLU N N 116.1600 . . 151 18 18 ASN H H 7.2500 . . 152 18 18 ASN HA H 4.4100 . . 153 18 18 ASN HB2 H 2.4600 . . 154 18 18 ASN HB3 H 2.5300 . . 155 18 18 ASN HD21 H 6.4500 . . 156 18 18 ASN HD22 H 7.1400 . . 157 18 18 ASN CA C 54.7600 . . 158 18 18 ASN CB C 38.5700 . . 159 18 18 ASN N N 116.1200 . . 160 18 18 ASN ND2 N 111.9500 . . 161 19 19 TYR H H 7.9500 . . 162 19 19 TYR HA H 4.3300 . . 163 19 19 TYR HB2 H 3.2700 . . 164 19 19 TYR HB3 H 2.9600 . . 165 19 19 TYR HD1 H 7.260 . . 166 19 19 TYR HD2 H 7.260 . . 167 19 19 TYR HE1 H 6.70 . . 168 19 19 TYR HE2 H 6.70 . . 169 19 19 TYR CA C 59.0600 . . 170 19 19 TYR CB C 38.6100 . . 171 19 19 TYR CD1 C 133.4400 . . 172 19 19 TYR CD2 C 133.4400 . . 173 19 19 TYR CE1 C 118.0100 . . 174 19 19 TYR CE2 C 118.0100 . . 175 19 19 TYR N N 117.0100 . . 176 20 20 CYS H H 7.4000 . . 177 20 20 CYS HA H 5.0600 . . 178 20 20 CYS HB2 H 3.2460 . . 179 20 20 CYS HB3 H 2.8100 . . 180 20 20 CYS CA C 53.2400 . . 181 20 20 CYS CB C 35.4900 . . 182 20 20 CYS N N 116.9700 . . 183 21 21 ASN H H 8.1600 . . 184 21 21 ASN HA H 4.4100 . . 185 21 21 ASN HB2 H 2.7900 . . 186 21 21 ASN HB3 H 2.6300 . . 187 21 21 ASN HD21 H 6.5800 . . 188 21 21 ASN HD22 H 7.3300 . . 189 21 21 ASN CA C 55.3200 . . 190 21 21 ASN CB C 38.8000 . . 191 21 21 ASN N N 125.9500 . . 192 21 21 ASN ND2 N 111.9600 . . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D C(CO)NH' '4D 13C, 13C-NOESY' '4D 15N, 13C-NOESY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Insulin_2 _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 22 1 PHE HA H 4.0200 . . 2 22 1 PHE HB2 H 3.0400 . . 3 22 1 PHE HB3 H 3.0400 . . 4 22 1 PHE HD1 H 7.1400 . . 5 22 1 PHE HD2 H 7.1400 . . 6 22 1 PHE HE1 H 7.1500 . . 7 22 1 PHE HE2 H 7.1500 . . 8 22 1 PHE HZ H 7.2200 . . 9 22 1 PHE CA C 57.4400 . . 10 22 1 PHE CB C 41.0500 . . 11 22 1 PHE CD1 C 132.1400 . . 12 22 1 PHE CD2 C 132.1400 . . 13 22 1 PHE CE1 C 130.0200 . . 14 22 1 PHE CE2 C 130.0200 . . 15 22 1 PHE CZ C 131.7900 . . 16 23 2 VAL H H 8.2100 . . 17 23 2 VAL HA H 3.9700 . . 18 23 2 VAL HB H 1.8400 . . 19 23 2 VAL HG1 H 0.7900 . . 20 23 2 VAL HG2 H 0.7500 . . 21 23 2 VAL CA C 62.1000 . . 22 23 2 VAL CB C 32.7500 . . 23 23 2 VAL CG1 C 20.9700 . . 24 23 2 VAL CG2 C 20.5900 . . 25 24 3 ASN H H 8.5200 . . 26 24 3 ASN HA H 4.5500 . . 27 24 3 ASN HB2 H 2.6700 . . 28 24 3 ASN HB3 H 2.7500 . . 29 24 3 ASN HD21 H 7.5300 . . 30 24 3 ASN HD22 H 6.8200 . . 31 24 3 ASN CA C 53.3300 . . 32 24 3 ASN CB C 38.3500 . . 33 24 3 ASN N N 122.3300 . . 34 24 3 ASN ND2 N 112.2000 . . 35 25 4 GLN H H 8.1500 . . 36 25 4 GLN HA H 4.4400 . . 37 25 4 GLN HB2 H 2.0200 . . 38 25 4 GLN HB3 H 1.8800 . . 39 25 4 GLN HG2 H 2.1000 . . 40 25 4 GLN HG3 H 2.1600 . . 41 25 4 GLN HE21 H 7.3400 . . 42 25 4 GLN HE22 H 6.8100 . . 43 25 4 GLN CA C 54.7500 . . 44 25 4 GLN CB C 31.2300 . . 45 25 4 GLN CG C 33.1500 . . 46 25 4 GLN N N 118.1400 . . 47 25 4 GLN NE2 N 111.6300 . . 48 26 5 HIS H H 8.5100 . . 49 26 5 HIS HA H 4.3300 . . 50 26 5 HIS HB2 H 3.4750 . . 51 26 5 HIS HB3 H 3.1200 . . 52 26 5 HIS HD2 H 7.0600 . . 53 26 5 HIS HE1 H 8.0700 . . 54 26 5 HIS CA C 57.5600 . . 55 26 5 HIS CB C 28.8600 . . 56 26 5 HIS CE1 C 136.9000 . . 57 26 5 HIS N N 120.2300 . . 58 27 6 LEU H H 8.9700 . . 59 27 6 LEU HA H 4.5500 . . 60 27 6 LEU HB2 H 1.7200 . . 61 27 6 LEU HB3 H 0.6900 . . 62 27 6 LEU HG H 1.5900 . . 63 27 6 LEU HD1 H 0.8100 . . 64 27 6 LEU HD2 H 0.6900 . . 65 27 6 LEU CA C 53.7000 . . 66 27 6 LEU CB C 44.8300 . . 67 27 6 LEU CG C 25.5200 . . 68 27 6 LEU CD1 C 26.4000 . . 69 27 6 LEU CD2 C 23.7100 . . 70 27 6 LEU N N 127.0700 . . 71 28 7 CYS H H 8.8800 . . 72 28 7 CYS HA H 4.9100 . . 73 28 7 CYS HB2 H 3.1500 . . 74 28 7 CYS HB3 H 2.9000 . . 75 28 7 CYS CA C 53.9200 . . 76 28 7 CYS CB C 47.4500 . . 77 28 7 CYS N N 120.9800 . . 78 29 8 GLY HA2 H 3.3000 . . 79 29 8 GLY HA3 H 3.2300 . . 80 29 8 GLY CA C 44.2800 . . 81 30 9 SER HA H 4.1000 . . 82 30 9 SER HB2 H 3.8800 . . 83 30 9 SER HB3 H 4.0100 . . 84 30 9 SER CA C 61.4000 . . 85 30 9 SER CB C 62.5300 . . 86 31 10 ASP H H 7.9300 . . 87 31 10 ASP HA H 4.3500 . . 88 31 10 ASP HB2 H 2.9700 . . 89 31 10 ASP HB3 H 2.6200 . . 90 31 10 ASP CA C 57.0900 . . 91 31 10 ASP CB C 39.7000 . . 92 31 10 ASP N N 120.9300 . . 93 32 11 LEU H H 6.9000 . . 94 32 11 LEU HA H 3.8900 . . 95 32 11 LEU HB2 H 1.8200 . . 96 32 11 LEU HB3 H 1.1600 . . 97 32 11 LEU HG H 1.2800 . . 98 32 11 LEU HD1 H 0.6680 . . 99 32 11 LEU HD2 H 0.7500 . . 100 32 11 LEU CA C 57.6100 . . 101 32 11 LEU CB C 40.4500 . . 102 32 11 LEU CG C 27.1000 . . 103 32 11 LEU CD1 C 22.5700 . . 104 32 11 LEU CD2 C 25.4800 . . 105 32 11 LEU N N 120.7800 . . 106 33 12 VAL H H 6.8900 . . 107 33 12 VAL HA H 3.1600 . . 108 33 12 VAL HB H 2.0800 . . 109 33 12 VAL HG1 H 0.9400 . . 110 33 12 VAL HG2 H 0.9370 . . 111 33 12 VAL CA C 66.6900 . . 112 33 12 VAL CB C 31.6600 . . 113 33 12 VAL CG1 C 21.6400 . . 114 33 12 VAL CG2 C 22.4900 . . 115 33 12 VAL N N 117.3100 . . 116 34 13 GLU H H 7.9000 . . 117 34 13 GLU HA H 4.0900 . . 118 34 13 GLU HB2 H 2.0500 . . 119 34 13 GLU HB3 H 2.0500 . . 120 34 13 GLU HG2 H 2.4200 . . 121 34 13 GLU HG3 H 2.3600 . . 122 34 13 GLU CA C 59.4600 . . 123 34 13 GLU CB C 29.4400 . . 124 34 13 GLU CG C 36.3700 . . 125 34 13 GLU N N 117.0400 . . 126 35 14 ALA H H 7.5500 . . 127 35 14 ALA HA H 4.0300 . . 128 35 14 ALA HB H 1.2840 . . 129 35 14 ALA CA C 55.1800 . . 130 35 14 ALA CB C 18.9600 . . 131 35 14 ALA N N 121.2600 . . 132 36 15 LEU H H 7.9200 . . 133 36 15 LEU HA H 3.6700 . . 134 36 15 LEU HB2 H 0.0010 . . 135 36 15 LEU HB3 H 0.8200 . . 136 36 15 LEU HG H 1.2700 . . 137 36 15 LEU HD1 H 0.1800 . . 138 36 15 LEU HD2 H 0.5000 . . 139 36 15 LEU CA C 57.6300 . . 140 36 15 LEU CB C 40.1600 . . 141 36 15 LEU CG C 26.4800 . . 142 36 15 LEU CD1 C 26.4400 . . 143 36 15 LEU CD2 C 23.8800 . . 144 36 15 LEU N N 118.4500 . . 145 37 16 TYR H H 8.0900 . . 146 37 16 TYR HA H 4.3700 . . 147 37 16 TYR HB2 H 3.1100 . . 148 37 16 TYR HD1 H 7.2200 . . 149 37 16 TYR HD2 H 7.2200 . . 150 37 16 TYR HE1 H 6.7500 . . 151 37 16 TYR HE2 H 6.7500 . . 152 37 16 TYR CA C 61.8000 . . 153 37 16 TYR CB C 37.8800 . . 154 37 16 TYR CD1 C 133.1900 . . 155 37 16 TYR CD2 C 133.1900 . . 156 37 16 TYR CE1 C 118.1400 . . 157 37 16 TYR CE2 C 118.1400 . . 158 37 16 TYR N N 119.5900 . . 159 38 17 LEU H H 7.4800 . . 160 38 17 LEU HA H 4.0480 . . 161 38 17 LEU HB2 H 1.8800 . . 162 38 17 LEU HB3 H 1.6900 . . 163 38 17 LEU HG H 1.7100 . . 164 38 17 LEU HD1 H 0.9000 . . 165 38 17 LEU HD2 H 0.8600 . . 166 38 17 LEU CA C 57.7300 . . 167 38 17 LEU CB C 42.1200 . . 168 38 17 LEU CG C 27.0100 . . 169 38 17 LEU CD1 C 24.6700 . . 170 38 17 LEU CD2 C 24.2000 . . 171 38 17 LEU N N 119.4900 . . 172 39 18 VAL H H 8.3200 . . 173 39 18 VAL HA H 3.7200 . . 174 39 18 VAL HB H 1.9100 . . 175 39 18 VAL HG1 H 0.8100 . . 176 39 18 VAL HG2 H 0.9500 . . 177 39 18 VAL CA C 65.5100 . . 178 39 18 VAL CB C 32.8700 . . 179 39 18 VAL CG1 C 21.4900 . . 180 39 18 VAL CG2 C 22.9200 . . 181 39 18 VAL N N 117.9100 . . 182 40 19 CYS H H 8.8300 . . 183 40 19 CYS HA H 4.7800 . . 184 40 19 CYS HB2 H 3.2500 . . 185 40 19 CYS HB3 H 2.9000 . . 186 40 19 CYS CA C 53.8700 . . 187 40 19 CYS CB C 36.3200 . . 188 40 19 CYS N N 115.5100 . . 189 41 20 GLY H H 7.6900 . . 190 41 20 GLY HA2 H 3.9300 . . 191 41 20 GLY HA3 H 3.8100 . . 192 41 20 GLY CA C 46.9000 . . 193 41 20 GLY N N 108.9500 . . 194 42 21 GLU H H 9.1000 . . 195 42 21 GLU HA H 4.1000 . . 196 42 21 GLU HB2 H 1.9900 . . 197 42 21 GLU HB3 H 2.1300 . . 198 42 21 GLU HG2 H 2.3100 . . 199 42 21 GLU CA C 57.7100 . . 200 42 21 GLU CB C 29.4700 . . 201 42 21 GLU CG C 36.2500 . . 202 42 21 GLU N N 125.0200 . . 203 43 22 ARG H H 8.0600 . . 204 43 22 ARG HA H 4.1000 . . 205 43 22 ARG HB2 H 2.0400 . . 206 43 22 ARG HG2 H 1.8100 . . 207 43 22 ARG HD2 H 3.3000 . . 208 43 22 ARG HD3 H 3.2500 . . 209 43 22 ARG HE H 7.1600 . . 210 43 22 ARG CA C 58.0400 . . 211 43 22 ARG CB C 31.1800 . . 212 43 22 ARG CG C 27.0400 . . 213 43 22 ARG CD C 44.2000 . . 214 43 22 ARG N N 118.1100 . . 215 43 22 ARG NE N 83.9900 . . 216 44 23 GLY H H 7.2500 . . 217 44 23 GLY HA2 H 4.0000 . . 218 44 23 GLY HA3 H 3.7100 . . 219 45 24 PHE H H 8.2400 . . 220 45 24 PHE HA H 5.0500 . . 221 45 24 PHE HB2 H 3.3800 . . 222 45 24 PHE HB3 H 2.8200 . . 223 45 24 PHE HD1 H 6.3000 . . 224 45 24 PHE HD2 H 6.3000 . . 225 45 24 PHE HE1 H 6.7300 . . 226 45 24 PHE HE2 H 6.7300 . . 227 45 24 PHE HZ H 7.0500 . . 228 46 25 DHE H H 8.2200 . . 229 46 25 DHE HB2 H 4.7000 . . 230 46 25 DHE HD1 H 7.150 . . 231 46 25 DHE HD2 H 7.150 . . 232 46 25 DHE HE1 H 7.3000 . . 233 46 25 DHE HE2 H 7.3000 . . 234 46 25 DHE HZ H 7.6000 . . 235 47 26 TYR HA H 4.4200 . . 236 47 26 TYR HB2 H 3.0300 . . 237 47 26 TYR HD1 H 7.2200 . . 238 47 26 TYR HD2 H 7.2200 . . 239 47 26 TYR HE1 H 6.6900 . . 240 47 26 TYR HE2 H 6.6900 . . 241 48 27 THR H H 7.7200 . . 242 48 27 THR HA H 4.3600 . . 243 48 27 THR HB H 4.0400 . . 244 48 27 THR HG2 H 1.0400 . . 245 49 28 LYS H H 8.1600 . . 246 49 28 LYS HA H 4.2100 . . 247 49 28 LYS HB2 H 1.7700 . . 248 49 28 LYS HB3 H 1.6800 . . 249 49 28 LYS HG2 H 1.4400 . . 250 49 28 LYS HD2 H 2.9100 . . 251 49 28 LYS HE2 H 2.9800 . . 252 50 29 PRO HA H 4.4800 . . 253 50 29 PRO HB2 H 2.2300 . . 254 50 29 PRO HB3 H 1.9300 . . 255 50 29 PRO HG2 H 1.9900 . . 256 50 29 PRO HG3 H 1.9300 . . 257 50 29 PRO HD2 H 3.6200 . . 258 50 29 PRO HD3 H 3.7700 . . 259 51 30 THR H H 7.7200 . . 260 51 30 THR HA H 4.1800 . . 261 51 30 THR HB H 4.0900 . . 262 51 30 THR HG2 H 1.1300 . . stop_ save_