data_20053 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20053 _Entry.Title ; Solution NMR structure of Insulin A-chain variant peptide ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-11-05 _Entry.Accession_date 2008-11-05 _Entry.Last_release_date 2010-03-01 _Entry.Original_release_date 2010-03-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Alok Sharma . K. . 20053 2 Yong Zhang . . . 20053 3 Yan Ling . . . 20053 4 Allison Greer . B. . 20053 5 David Hafler . A. . 20053 6 Sally Kent . C. . 20053 7 Alan Rigby . C. . 20053 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 20053 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cyana-2.1 . 20053 'ensemble of 20 structures' . 20053 'KR-A1-15, Insulin A-chain variant' . 20053 'NMR structure' . 20053 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20053 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 46 20053 '1H chemical shifts' 119 20053 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-03-01 2008-11-05 original author . 20053 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20053 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19954153 _Citation.Full_citation . _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 _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full 'The journal of physical chemistry. B' _Citation.Journal_volume 114 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 585 _Citation.Page_last 591 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alok Sharma . K. . 20053 1 2 Yan Ling . . . 20053 1 3 Allison Greer . B. . 20053 1 4 David Hafler . A. . 20053 1 5 Sally Kent . C. . 20053 1 6 Yong Zhang . . . 20053 1 7 Alan Rigby . C. . 20053 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20053 _Assembly.ID 1 _Assembly.Name 'Insulin A-chain variant peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 KR-A1-15 1 $Insulin_A-chain_variant_peptide A . yes native yes no . . . 20053 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Insulin_A-chain_variant_peptide _Entity.Sf_category entity _Entity.Sf_framecode Insulin_A-chain_variant_peptide _Entity.Entry_ID 20053 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Insulin_A-chain_variant_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code KRGIVEQCCTSICSLYQ _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1000 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 2 no BMRB 1002 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 3 no BMRB 1004 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 4 no BMRB 1006 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 5 no BMRB 1008 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 6 no BMRB 1010 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 7 no BMRB 1012 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 8 no BMRB 1014 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 9 no BMRB 1016 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 10 no BMRB 1018 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 11 no BMRB 1020 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 12 no BMRB 1022 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 13 no BMRB 11016 . "Chain A" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 14 no BMRB 1344 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 15 no BMRB 15464 . "chain A" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 16 no BMRB 16026 . INSULIN_A_CHAIN . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 17 no BMRB 16027 . INSULIN_A_CHAIN . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 18 no BMRB 1632 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 19 no BMRB 16343 . INSULIN_A_CHAIN . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 20 no BMRB 16608 . Proinsulin . . . . . 100.00 86 100.00 100.00 4.34e-02 . . . . 20053 1 21 no BMRB 16663 . "entity, chain 1" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 22 no BMRB 16915 . "entity, chain 1" . . . . . 88.24 22 100.00 100.00 2.72e+00 . . . . 20053 1 23 no BMRB 17107 . entity_1 . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 24 no BMRB 1761 . "insulin A chain" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 25 no BMRB 17803 . "InsulinGR 1" . . . . . 88.24 22 100.00 100.00 2.72e+00 . . . . 20053 1 26 no BMRB 18858 . entity_1 . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 27 no BMRB 18859 . entity_1 . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 28 no BMRB 18921 . chain_A . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 29 no BMRB 18923 . chain_A . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 30 no BMRB 18924 . chain_A . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 31 no BMRB 18925 . chain_A . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 32 no BMRB 19822 . entity_1 . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 33 no BMRB 19978 . entity_1 . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 34 no BMRB 19979 . entity . . . . . 88.24 51 100.00 100.00 2.00e+00 . . . . 20053 1 35 no BMRB 20052 . Human_Insulin_A-chain_peptide . . . . . 88.24 15 100.00 100.00 2.95e+00 . . . . 20053 1 36 no BMRB 25260 . entity_1 . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 37 no BMRB 25261 . entity_1 . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 38 no BMRB 4266 . [D-AlaB26]destetra(B27-B30)insulin-B26-amide . . . . . 88.24 47 100.00 100.00 1.82e+00 . . . . 20053 1 39 no PDB 1A7F . "Insulin Mutant B16 Glu, B24 Gly, Des-B30, Nmr, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 40 no PDB 1AI0 . "R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 41 no PDB 1AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 42 no PDB 1B17 . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.00 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 43 no PDB 1B18 . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.53 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 44 no PDB 1B19 . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.80 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 45 no PDB 1B2A . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.00 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 46 no PDB 1B2B . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.16 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 47 no PDB 1B2C . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.26 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 48 no PDB 1B2D . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.35 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 49 no PDB 1B2E . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.50 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 50 no PDB 1B2F . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.98 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 51 no PDB 1B2G . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 9.00 Coordinates)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 52 no PDB 1B9E . "Human Insulin Mutant Serb9glu" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 53 no PDB 1BZV . "[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A Superpotent Single-Replacement Insulin Analogue, Nmr, Minimized Average Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 54 no PDB 1DEI . "Desheptapeptide (B24-B30) Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 55 no PDB 1EFE . "An Active Mini-Proinsulin, M2pi" . . . . . 100.00 60 100.00 100.00 6.04e-02 . . . . 20053 1 56 no PDB 1EV3 . "Structure Of The Rhombohedral Form Of The M-cresol/insulin R6 Hexamer" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 57 no PDB 1EV6 . "Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 58 no PDB 1EVR . "The Structure Of The ResorcinolINSULIN R6 HEXAMER" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 59 no PDB 1FU2 . "First Protein Structure Determined From X-Ray Powder Diffraction Data" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 60 no PDB 1FUB . "First Protein Structure Determined From X-Ray Powder Diffraction Data" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 61 no PDB 1G7A . "1.2 A Structure Of T3r3 Human Insulin At 100 K" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 62 no PDB 1G7B . "1.3 A Structure Of T3r3 Human Insulin At 100 K" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 63 no PDB 1GUJ . "Insulin At Ph 2: Structural Analysis Of The Conditions Promoting Insulin Fibre Formation." . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 64 no PDB 1HIQ . "Paradoxical Structure And Function In A Mutant Human Insulin Associated With Diabetes Mellitus" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 65 no PDB 1HIS . "Structure And Dynamics Of Des-Pentapeptide-Insulin In Solution: The Molten-Globule Hypothesis." . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 66 no PDB 1HIT . "Receptor Binding Redefined By A Structural Switch In A Mutant Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 67 no PDB 1HLS . "Nmr Structure Of The Human Insulin-His(B16)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 68 no PDB 1HTV . "Crystal Structure Of Destripeptide (B28-B30) Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 69 no PDB 1HUI . "Insulin Mutant (B1, B10, B16, B27)glu, Des-B30, Nmr, 25 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 70 no PDB 1IZA . "Role Of B13 Glu In Insulin Assembly: The Hexamer Structure Of Recombinant Mutant (B13 Glu-> Gln) Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 71 no PDB 1IZB . "Role Of B13 Glu In Insulin Assembly: The Hexamer Structure Of Recombinant Mutant (B13 Glu-> Gln) Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 72 no PDB 1JCO . "Solution Structure Of The Monomeric [thr(B27)->pro,Pro(B28)- >thr] Insulin Mutant (Pt Insulin)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 73 no PDB 1LPH . "Lys(B28)pro(B29)-Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 74 no PDB 1M5A . "Crystal Structure Of 2-Co(2+)-Insulin At 1.2a Resolution" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 75 no PDB 1MHJ . "Solution Structure Of The Superactive Monomeric Des- [phe(B25)] Human Insulin Mutant. Elucidation Of The Structural Basis For T" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 76 no PDB 1MPJ . "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 77 no PDB 1MSO . "T6 Human Insulin At 1.0 A Resolution" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 78 no PDB 1OS3 . "Dehydrated T6 Human Insulin At 100 K" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 79 no PDB 1OS4 . "Dehydrated T6 Human Insulin At 295 K" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 80 no PDB 1QIY . "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Phenol" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 81 no PDB 1QIZ . "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Resorcinol" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 82 no PDB 1QJ0 . "Human Insulin Hexamers With Chain B His Mutated To Tyr" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 83 no PDB 1SDB . "Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 84 no PDB 1SF1 . "Nmr Structure Of Human Insulin Under Amyloidogenic Condition, 15 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 85 no PDB 1SJT . "Mini-Proinsulin, Two Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp, Nmr, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 86 no PDB 1T1K . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12- Ala, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 87 no PDB 1T1P . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12- Thr, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 88 no PDB 1T1Q . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12-Aba, Pro- B28-Lys, Lys-B29-Pro, 15 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 89 no PDB 1TRZ . "Crystallographic Evidence For Dual Coordination Around Zinc In The T3r3 Human Insulin Hexamer" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 90 no PDB 1TYL . "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 91 no PDB 1TYM . "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 92 no PDB 1UZ9 . "Crystallographic And Solution Studies Of N-Lithocholyl Insulin: A New Generation Of Prolonged-Acting Insulins." . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 93 no PDB 1W8P . "Structural Properties Of The B25tyr-Nme-B26phe Insulin Mutant." . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 94 no PDB 1WAV . "Crystal Structure Of Form B Monoclinic Crystal Of Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 95 no PDB 1XDA . "Structure Of Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 96 no PDB 1XGL . "Human Insulin Disulfide Isomer, Nmr, 10 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 97 no PDB 1ZEG . "Structure Of B28 Asp Insulin In Complex With Phenol" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 98 no PDB 1ZEH . "Structure Of Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 99 no PDB 1ZNI . Insulin . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 100 no PDB 1ZNJ . "Insulin, Monoclinic Crystal Form" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 101 no PDB 2AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 102 no PDB 2C8Q . "Insuline(1sec) And Uv Laser Excited Fluorescence" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 103 no PDB 2C8R . "Insuline(60sec) And Uv Laser Excited Fluorescence" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 104 no PDB 2CEU . "Despentapeptide Insulin In Acetic Acid (Ph 2)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 105 no PDB 2EFA . "Neutron Crystal Structure Of Cubic Insulin At Pd6.6" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 106 no PDB 2G4M . "Insulin Collected At 2.0 A Wavelength" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 107 no PDB 2H67 . "Nmr Structure Of Human Insulin Mutant His-B5-Ala, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 108 no PDB 2HH4 . "Nmr Structure Of Human Insulin Mutant Gly-B8-D-Ser, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 109 no PDB 2HHO . "Nmr Structure Of Human Insulin Mutant Gly-B8-Ser, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 110 no PDB 2HIU . "Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc- Free, 10 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 111 no PDB 2JMN . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 112 no PDB 2JV1 . "Nmr Structure Of Human Insulin Monomer In 35% Cd3cn Zinc Free, 50 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 113 no PDB 2K91 . "Enhancing The Activity Of Insulin By Stereospecific Unfolding" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 114 no PDB 2K9R . "Enhancing The Activity Of Insulin By Stereospecific Unfolding" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 115 no PDB 2KJJ . "Dynamics Of Insulin Probed By 1h-Nmr Amide Proton Exchange A Flexibility Of The Receptor-Binding Surface" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 116 no PDB 2KJU . "Nmr Structure Of Human Insulin Mutant Glu-B21-D-Glu, His-B10 B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 117 no PDB 2KQP . "Nmr Structure Of Proinsulin" . . . . . 100.00 86 100.00 100.00 4.34e-02 . . . . 20053 1 118 no PDB 2KQQ . "Nmr Structure Of Human Insulin Mutant Gly-B8-D-Ala, His-B10-Asp, Pro- B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 119 no PDB 2KXK . "Human Insulin Mutant A22gly-B31lys-B32arg" . . . . . 88.24 22 100.00 100.00 2.72e+00 . . . . 20053 1 120 no PDB 2L1Y . "Nmr Structure Of Human Insulin Mutant Gly-B20-D-Ala, Gly-B23-D-Ala Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 121 no PDB 2LGB . "Modified A22gly-B31arg Human Insulin" . . . . . 88.24 22 100.00 100.00 2.72e+00 . . . . 20053 1 122 no PDB 2M1D . "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water/acetonitrile Solutions." . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 123 no PDB 2M1E . "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water Solutions." . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 124 no PDB 2M2M . "Structure Of [l-hisb24] Insulin Analogue At Ph 1.9" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 125 no PDB 2M2N . "Structure Of [l-hisb24] Insulin Analogue At Ph 8.0" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 126 no PDB 2M2O . "Structure Of [d-hisb24] Insulin Analogue At Ph 1.9" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 127 no PDB 2M2P . "Structure Of [d-hisb24] Insulin Analogue At Ph 8.0" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 128 no PDB 2MLI . "Nmr Structure Of B25-(alpha, Beta)-dehydro-phenylalanine Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 129 no PDB 2MPG . "Solution Structure Of The [aibb8,lysb28,prob29]-insulin Analogue" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 130 no PDB 2MVC . "Solution Structure Of Human Insulin At Ph 1.9" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 131 no PDB 2MVD . "Solution Structure Of [glnb22]-insulin Mutant At Ph 1.9" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 132 no PDB 2OLY . "Structure Of Human Insulin In Presence Of Urea At Ph 7.0" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 133 no PDB 2OLZ . "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 7.0" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 134 no PDB 2OM0 . "Structure Of Human Insulin In Presence Of Urea At Ph 6.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 135 no PDB 2OM1 . "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 6.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 136 no PDB 2OMG . "Structure Of Human Insulin Cocrystallized With Protamine And Urea" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 137 no PDB 2OMH . "Structure Of Human Insulin Cocrystallized With Arg-12 Peptide In Presence Of Urea" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 138 no PDB 2OMI . "Structure Of Human Insulin Cocrystallized With Protamine" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 139 no PDB 2QIU . "Structure Of Human Arg-Insulin" . . . . . 94.12 22 100.00 100.00 3.76e-01 . . . . 20053 1 140 no PDB 2R34 . "Crystal Structure Of Mn Human Arg-Insulin" . . . . . 94.12 22 100.00 100.00 3.76e-01 . . . . 20053 1 141 no PDB 2R35 . "Crystal Structure Of Rb Human Arg-Insulin" . . . . . 94.12 22 100.00 100.00 3.76e-01 . . . . 20053 1 142 no PDB 2R36 . "Crystal Structure Of Ni Human Arg-Insulin" . . . . . 94.12 22 100.00 100.00 3.76e-01 . . . . 20053 1 143 no PDB 2RN5 . "Humal Insulin Mutant B31lys-B32arg" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 144 no PDB 2TCI . "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 145 no PDB 2VJZ . "Crystal Structure Form Ultalente Insulin Microcrystals" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 146 no PDB 2VK0 . "Crystal Structure Form Ultalente Insulin Microcrystals" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 147 no PDB 2WBY . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Insulin" . . . . . 88.24 20 100.00 100.00 3.07e+00 . . . . 20053 1 148 no PDB 2WC0 . "Crystal Structure Of Human Insulin Degrading Enzyme In Complex With Iodinated Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 149 no PDB 2WRU . "Semi-synthetic Highly Active Analogue Of Human Insulin Nmealab26-dti-nh2" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 150 no PDB 2WRV . "Semi-Synthetic Highly Active Analogue Of Human Insulin Nmehisb26-Dti-Nh2" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 151 no PDB 2WRW . "Semi-Synthetic Highly Active Analogue Of Human Insulin D- Prob26-Dti-Nh2" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 152 no PDB 2WRX . "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 3.0" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 153 no PDB 2WS0 . "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 7.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 154 no PDB 2WS1 . "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Monomer Form" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 155 no PDB 2WS4 . "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti In Monomer Form" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 156 no PDB 2WS6 . "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Hexamer Form" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 157 no PDB 2WS7 . "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 158 no PDB 2ZPP . "Neutron Crystal Structure Of Cubic Insulin At Pd9" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 159 no PDB 3AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 160 no PDB 3BXQ . "The Structure Of A Mutant Insulin Uncouples Receptor Binding From Protein Allostery. An Electrostatic Block To The Tr Transitio" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 161 no PDB 3E7Y . "Structure Of Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 162 no PDB 3E7Z . "Structure Of Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 163 no PDB 3EXX . "Structure Of The T6 Human Insulin Derivative With Nickel At 1.35 A Resolution" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 164 no PDB 3FHP . "A Neutron Crystallographic Analysis Of A Porcine 2zn Insulin At 2.0 A Resolution" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 165 no PDB 3I3Z . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 166 no PDB 3I40 . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 167 no PDB 3ILG . "Crystal Structure Of Humnan Insulin Sr+2 Complex" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 168 no PDB 3INC . "Crystal Structure Of Human Insulin With Ni+2 Complex" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 169 no PDB 3INS . "Structure Of Insulin. Results Of Joint Neutron And X-ray Refinement" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 170 no PDB 3IR0 . "Crystal Structure Of Human Insulin Complexed With Cu+2 Metal Ion" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 171 no PDB 3JSD . "Insulin's Biosynthesis And Activity Have Opposing Structural Requirements: A New Factor In Neonatal Diabetes Mellitus" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 172 no PDB 3MTH . "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 173 no PDB 3P2X . "Insulin Fibrillation Is The Janus Face Of Induced Fit. A Chiaral Clamp Stabilizes The Native State At The Expense Of Activity" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 174 no PDB 3P33 . "Insulin Fibrillation Is The Janus Face Of Induced Fit. A Chiral Clamp Stabilizes The Native State At The Expense Of Activity" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 175 no PDB 3Q6E . "Human Insulin In Complex With Cucurbit[7]uril" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 176 no PDB 3ROV . "Insulin's Biosynthesis And Activity Have Opposing Structural Requirements: A New Factor In Neonatal Diabetes Mellitus" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 177 no PDB 3RTO . "Acoustically Mounted Porcine Insulin Microcrystals Yield An X-Ray Sad Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 178 no PDB 3T2A . "Tmao-Grown Cubic Insulin (Porcine)" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 179 no PDB 3TT8 . "Crystal Structure Analysis Of Cu Human Insulin Derivative" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 180 no PDB 3U4N . "A Novel Covalently Linked Insulin Dimer" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 181 no PDB 3V1G . "Forestalling Insulin Fibrillation By Insertion Of A Chiral Clamp Mechanism-Based Application Of Protein Engineering To Global H" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 182 no PDB 3W11 . "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With Human Insulin, Alpha-ct Peptide(704-719) And Fab" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 183 no PDB 3W12 . "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 184 no PDB 3W13 . "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 185 no PDB 3W7Y . "0.92a Structure Of 2zn Human Insulin At 100k" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 186 no PDB 3W7Z . "1.15a Structure Of Human 2zn Insulin At 293k" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 187 no PDB 3W80 . "Crystal Structure Of Dodecamer Human Insulin With Double C-axis Length Of The Hexamer 2 Zn Insulin Cell" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 188 no PDB 3ZI3 . "Crystal Structure Of The B24his-insulin - Human Analogue" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 189 no PDB 3ZQR . "Nmepheb25 Insulin Analogue Crystal Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 190 no PDB 3ZS2 . "Tyrb25,Nmepheb26,Lysb28,Prob29-Insulin Analogue Crystal Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 191 no PDB 3ZU1 . "Structure Of Lysb29(Nepsilon Omega-Carboxyheptadecanoyl) Des(B30) Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 192 no PDB 4A7E . "X-Ray Crystal Structure Of Porcine Insulin Flash-Cooled At High Pressure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 193 no PDB 4AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 194 no PDB 4AJX . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 195 no PDB 4AJZ . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 196 no PDB 4AK0 . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 197 no PDB 4AKJ . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 198 no PDB 4CXL . "Human Insulin Analogue (d-prob8)-insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 199 no PDB 4CXN . "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form I" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 200 no PDB 4CY7 . "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form Ii" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 201 no PDB 4EWW . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 202 no PDB 4EWX . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 203 no PDB 4EWZ . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 204 no PDB 4EX0 . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 205 no PDB 4EX1 . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 206 no PDB 4EXX . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 207 no PDB 4EY1 . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 208 no PDB 4EY9 . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 209 no PDB 4EYD . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 210 no PDB 4EYN . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 211 no PDB 4EYP . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 212 no PDB 4F0N . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 213 no PDB 4F0O . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 214 no PDB 4F1A . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 215 no PDB 4F1B . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 216 no PDB 4F1C . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 217 no PDB 4F1D . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 218 no PDB 4F1F . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 219 no PDB 4F1G . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 220 no PDB 4F4T . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 221 no PDB 4F4V . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 222 no PDB 4F51 . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 223 no PDB 4F8F . "Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 224 no PDB 4FG3 . "Crystal Structure Analysis Of The Human Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 225 no PDB 4FKA . "High Resolution Structure Of The Manganese Derivative Of Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 226 no PDB 4GBC . "Crystal Structure Of Aspart Insulin At Ph 6.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 227 no PDB 4GBI . "Crystal Structure Of Aspart Insulin At Ph 6.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 228 no PDB 4GBK . "Crystal Structure Of Aspart Insulin At Ph 8.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 229 no PDB 4GBL . "Crystal Structure Of Aspart Insulin At Ph 8.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 230 no PDB 4GBN . "Crystal Structure Of Aspart Insulin At Ph 6.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 231 no PDB 4INS . "The Structure Of 2zn Pig Insulin Crystals At 1.5 Angstroms Resolution" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 232 no PDB 4IUZ . "High Resolution Crystal Structure Of Racemic Ester Insulin" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 233 no PDB 4IYD . "Insulin Glargine Crystal Structure 1" . . . . . 88.24 21 100.00 100.00 3.03e+00 . . . . 20053 1 234 no PDB 4IYF . "Insulin Glargine Crystal Structure 2" . . . . . 88.24 21 100.00 100.00 3.03e+00 . . . . 20053 1 235 no PDB 4NIB . "Crystal Structure Of Human Insulin Mutant B20 D-ala, B23 D-ala" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 236 no PDB 4OGA . "Insulin In Complex With Site 1 Of The Human Insulin Receptor" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 237 no PDB 4P65 . "Crystal Structure Of An Cyclohexylalanine Substituted Insulin Analog." . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 238 no PDB 4Q5Z . "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Insulin" . . . . . 88.24 20 100.00 100.00 3.07e+00 . . . . 20053 1 239 no PDB 4RXW . "Crystal Structure Of The Cobalt Human Insulin Derivative" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 240 no PDB 4UNE . "Human Insulin B26phe Mutant Crystal Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 241 no PDB 4UNG . "Human Insulin B26asn Mutant Crystal Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 242 no PDB 4UNH . "Human Insulin B26gly Mutant Crystal Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 243 no PDB 4XC4 . "Insulin Co-crystallizes In The Presence Of It Beta-cell Chaperone Sulfatide" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 244 no PDB 5AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 245 no PDB 5CNY . "Crystal Structure Of Human Zinc Insulin At Ph 5.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 246 no PDB 5CO2 . "Crystalization Of Human Zinc Insulin At Ph 5.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 247 no PDB 5CO6 . "Crystal Structure Of Human Zinc Insulin At Ph 6.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 248 no PDB 5CO9 . "Crystal Structure Of Human Zinc Insulin At Ph 6.5" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 249 no PDB 7INS . "Structure Of Porcine Insulin Cocrystallized With Clupeine Z" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 250 no PDB 9INS . "Monovalent Cation Binding In Cubic Insulin Crystals" . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 251 no DBJ BAH59081 . "human M-proinsulin [synthetic construct]" . . . . . 100.00 87 100.00 100.00 4.14e-02 . . . . 20053 1 252 no DBJ BAJ17943 . "insulin [synthetic construct]" . . . . . 100.00 110 100.00 100.00 5.21e-02 . . . . 20053 1 253 no DBJ BAM29044 . "insulin, partial [Suncus murinus]" . . . . . 100.00 77 100.00 100.00 4.06e-02 . . . . 20053 1 254 no EMBL CAA23424 . "unnamed protein product [synthetic construct]" . . . . . 100.00 87 100.00 100.00 4.14e-02 . . . . 20053 1 255 no EMBL CAA23475 . "preproinsulin [Canis sp.]" . . . . . 100.00 110 100.00 100.00 4.62e-02 . . . . 20053 1 256 no EMBL CAA23828 . "preproinsulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.21e-02 . . . . 20053 1 257 no EMBL CAA43403 . "Preproinsulin [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 6.00e-02 . . . . 20053 1 258 no EMBL CAA43405 . "Preproinsulin [Chlorocebus aethiops]" . . . . . 100.00 110 100.00 100.00 3.94e-02 . . . . 20053 1 259 no GB AAA17540 . "insulin, partial [Oryctolagus cuniculus]" . . . . . 100.00 55 100.00 100.00 3.60e-02 . . . . 20053 1 260 no GB AAA19033 . "insulin [Oryctolagus cuniculus]" . . . . . 100.00 110 100.00 100.00 3.77e-01 . . . . 20053 1 261 no GB AAA36849 . "preproinsulin [Macaca fascicularis]" . . . . . 100.00 110 100.00 100.00 3.67e-02 . . . . 20053 1 262 no GB AAA59172 . "insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.21e-02 . . . . 20053 1 263 no GB AAA59173 . "insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.21e-02 . . . . 20053 1 264 no PRF 0601246A . insulin,prepro . . . . . 100.00 110 100.00 100.00 5.21e-02 . . . . 20053 1 265 no PRF 1006230A . insulin,pro- . . . . . 100.00 86 100.00 100.00 4.26e-02 . . . . 20053 1 266 no PRF 550086A . insulin . . . . . 88.24 51 100.00 100.00 1.76e+00 . . . . 20053 1 267 no PRF 560164B . insulin . . . . . 88.24 21 100.00 100.00 2.66e+00 . . . . 20053 1 268 no PRF 580107B . insulin . . . . . 88.24 50 100.00 100.00 1.74e+00 . . . . 20053 1 269 no REF NP_000198 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.21e-02 . . . . 20053 1 270 no REF NP_001008996 . "insulin preproprotein [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 6.00e-02 . . . . 20053 1 271 no REF NP_001075804 . "insulin precursor [Oryctolagus cuniculus]" . . . . . 100.00 110 100.00 100.00 3.77e-01 . . . . 20053 1 272 no REF NP_001103242 . "insulin precursor [Sus scrofa]" . . . . . 100.00 108 100.00 100.00 4.56e-02 . . . . 20053 1 273 no REF NP_001123565 . "insulin precursor [Canis lupus familiaris]" . . . . . 100.00 110 100.00 100.00 4.62e-02 . . . . 20053 1 274 no 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 5.21e-02 . . . . 20053 1 275 no 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 3.77e-01 . . . . 20053 1 276 no 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 4.56e-02 . . . . 20053 1 277 no 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 4.62e-02 . . . . 20053 1 278 no 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 3.67e-02 . . . . 20053 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 20053 1 2 . ARG . 20053 1 3 . GLY . 20053 1 4 . ILE . 20053 1 5 . VAL . 20053 1 6 . GLU . 20053 1 7 . GLN . 20053 1 8 . CYS . 20053 1 9 . CYS . 20053 1 10 . THR . 20053 1 11 . SER . 20053 1 12 . ILE . 20053 1 13 . CYS . 20053 1 14 . SER . 20053 1 15 . LEU . 20053 1 16 . TYR . 20053 1 17 . GLN . 20053 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 20053 1 . ARG 2 2 20053 1 . GLY 3 3 20053 1 . ILE 4 4 20053 1 . VAL 5 5 20053 1 . GLU 6 6 20053 1 . GLN 7 7 20053 1 . CYS 8 8 20053 1 . CYS 9 9 20053 1 . THR 10 10 20053 1 . SER 11 11 20053 1 . ILE 12 12 20053 1 . CYS 13 13 20053 1 . SER 14 14 20053 1 . LEU 15 15 20053 1 . TYR 16 16 20053 1 . GLN 17 17 20053 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 20053 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Insulin_A-chain_variant_peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 20053 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 20053 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Insulin_A-chain_variant_peptide . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20053 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20053 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 80%DMSO-d6/20%H2O _Sample.Aggregate_sample_number . _Sample.Solvent_system 80%DMSO-d6/20%H2O _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Insulin A-chain variant peptide' 'natural abundance' . . 1 $Insulin_A-chain_variant_peptide . . 2.16 . . mM . . . . 20053 1 2 DMSO-d6 'natural abundance' . . . . . . 80 . . % . . . . 20053 1 3 H2O 'natural abundance' . . . . . . 20 . . % . . . . 20053 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 20053 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'peptide was dissolved in 80%DMSO-d6/20%H2O cosolvent system to reach final concentration of 2.16mM' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 20053 1 temperature 288 . K 20053 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20053 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2007.030.16.06 _Software.Details 'Data transformed (converted) to software format and processed to free induction decay format' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ 20053 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20053 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 20053 _Software.ID 2 _Software.Name NMRDraw _Software.Version 'version 3.0 Rev 2007.068.09.07' _Software.Details 'data processed to Fourier transformation and peak picked and analyzed' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/ 20053 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20053 2 'peak picking' 20053 2 processing 20053 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 20053 _Software.ID 3 _Software.Name ANSIG _Software.Version v3.3 _Software.Details 'Data from NMRDraw were tranferred to Ansig format and analyzed for chemical shift assignment' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . http://www.bio.cam.ac.uk/nmr/ansig3.3/ansig.html 20053 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20053 3 'data analysis' 20053 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20053 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details 'Distance restraints and dihedral restraints were used for structure calculation' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . http://www.las.jp/english/products/s08_cyana/installation.html 20053 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20053 4 'structure solution' 20053 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20053 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20053 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 20053 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 20053 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20053 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20053 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20053 1 4 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20053 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20053 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20053 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DMSO-d6 'methyl protons' . . . . ppm 2.50 internal indirect 0.251449530 . . . . . . . . . 20053 1 H 1 DMSO-d6 'methyl protons' . . . . ppm 2.50 internal direct 1.000 . . . . . . . . . 20053 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20053 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 20053 1 2 '2D DQF-COSY' . . . 20053 1 3 '2D 1H-1H NOESY' . . . 20053 1 4 '2D 1H-1H ROESY' . . . 20053 1 5 '2D 1H-13C HSQC' . . . 20053 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 3.728 0.020 . 1 . . . . 1 LYS HA . 20053 1 2 . 1 1 1 1 LYS HB2 H 1 1.663 0.020 . 2 . . . . 1 LYS HB2 . 20053 1 3 . 1 1 1 1 LYS HB3 H 1 1.663 0.020 . 2 . . . . 1 LYS HB3 . 20053 1 4 . 1 1 1 1 LYS HD2 H 1 1.489 0.020 . 2 . . . . 1 LYS HD2 . 20053 1 5 . 1 1 1 1 LYS HD3 H 1 1.489 0.020 . 2 . . . . 1 LYS HD3 . 20053 1 6 . 1 1 1 1 LYS HE2 H 1 2.730 0.020 . 2 . . . . 1 LYS HE2 . 20053 1 7 . 1 1 1 1 LYS HE3 H 1 2.730 0.020 . 2 . . . . 1 LYS HE3 . 20053 1 8 . 1 1 1 1 LYS HG2 H 1 1.280 0.020 . 2 . . . . 1 LYS HG2 . 20053 1 9 . 1 1 1 1 LYS HG3 H 1 1.280 0.020 . 2 . . . . 1 LYS HG3 . 20053 1 10 . 1 1 1 1 LYS CA C 13 55.840 0.400 . 1 . . . . 1 LYS CA . 20053 1 11 . 1 1 1 1 LYS CB C 13 34.270 0.400 . 1 . . . . 1 LYS CB . 20053 1 12 . 1 1 1 1 LYS CD C 13 30.250 0.400 . 1 . . . . 1 LYS CD . 20053 1 13 . 1 1 1 1 LYS CE C 13 42.420 0.400 . 1 . . . . 1 LYS CE . 20053 1 14 . 1 1 1 1 LYS CG C 13 24.850 0.400 . 1 . . . . 1 LYS CG . 20053 1 15 . 1 1 2 2 ARG H H 1 8.624 0.020 . 1 . . . . 2 ARG H . 20053 1 16 . 1 1 2 2 ARG HA H 1 4.250 0.020 . 1 . . . . 2 ARG HA . 20053 1 17 . 1 1 2 2 ARG HB2 H 1 1.668 0.020 . 2 . . . . 2 ARG HB2 . 20053 1 18 . 1 1 2 2 ARG HB3 H 1 1.668 0.020 . 2 . . . . 2 ARG HB3 . 20053 1 19 . 1 1 2 2 ARG HD2 H 1 3.046 0.020 . 2 . . . . 2 ARG HD2 . 20053 1 20 . 1 1 2 2 ARG HD3 H 1 3.046 0.020 . 2 . . . . 2 ARG HD3 . 20053 1 21 . 1 1 2 2 ARG HG2 H 1 1.497 0.020 . 2 . . . . 2 ARG HG2 . 20053 1 22 . 1 1 2 2 ARG HG3 H 1 1.497 0.020 . 2 . . . . 2 ARG HG3 . 20053 1 23 . 1 1 2 2 ARG HE H 1 7.461 0.400 . 1 . . . . 2 ARG HE . 20053 1 24 . 1 1 2 2 ARG CA C 13 56.390 0.400 . 1 . . . . 2 ARG CA . 20053 1 25 . 1 1 2 2 ARG CB C 13 32.620 0.400 . 1 . . . . 2 ARG CB . 20053 1 26 . 1 1 2 2 ARG CD C 13 44.220 0.400 . 1 . . . . 2 ARG CD . 20053 1 27 . 1 1 2 2 ARG CG C 13 28.480 0.400 . 1 . . . . 2 ARG CG . 20053 1 28 . 1 1 3 3 GLY H H 1 8.333 0.020 . 1 . . . . 3 GLY H . 20053 1 29 . 1 1 3 3 GLY HA2 H 1 3.789 0.020 . 2 . . . . 3 GLY HA2 . 20053 1 30 . 1 1 3 3 GLY HA3 H 1 3.702 0.020 . 2 . . . . 3 GLY HA3 . 20053 1 31 . 1 1 3 3 GLY CA C 13 45.510 0.400 . 1 . . . . 3 GLY CA . 20053 1 32 . 1 1 4 4 ILE H H 1 7.909 0.020 . 1 . . . . 4 ILE H . 20053 1 33 . 1 1 4 4 ILE HA H 1 4.149 0.020 . 1 . . . . 4 ILE HA . 20053 1 34 . 1 1 4 4 ILE HB H 1 1.668 0.020 . 1 . . . . 4 ILE HB . 20053 1 35 . 1 1 4 4 ILE HD11 H 1 0.749 0.020 . 1 . . . . 4 ILE HD1 . 20053 1 36 . 1 1 4 4 ILE HD12 H 1 0.749 0.020 . 1 . . . . 4 ILE HD1 . 20053 1 37 . 1 1 4 4 ILE HD13 H 1 0.749 0.020 . 1 . . . . 4 ILE HD1 . 20053 1 38 . 1 1 4 4 ILE HG12 H 1 1.323 0.020 . 2 . . . . 4 ILE HG12 . 20053 1 39 . 1 1 4 4 ILE HG13 H 1 1.009 0.020 . 2 . . . . 4 ILE HG13 . 20053 1 40 . 1 1 4 4 ILE HG21 H 1 0.749 0.020 . 1 . . . . 4 ILE HG2 . 20053 1 41 . 1 1 4 4 ILE HG22 H 1 0.749 0.020 . 1 . . . . 4 ILE HG2 . 20053 1 42 . 1 1 4 4 ILE HG23 H 1 0.749 0.020 . 1 . . . . 4 ILE HG2 . 20053 1 43 . 1 1 4 4 ILE CB C 13 40.360 0.400 . 1 . . . . 4 ILE CB . 20053 1 44 . 1 1 4 4 ILE CD1 C 13 14.680 0.400 . 1 . . . . 4 ILE CD1 . 20053 1 45 . 1 1 4 4 ILE CG1 C 13 27.980 0.400 . 1 . . . . 4 ILE CG1 . 20053 1 46 . 1 1 4 4 ILE CG2 C 13 19.030 0.400 . 1 . . . . 4 ILE CG2 . 20053 1 47 . 1 1 5 5 VAL H H 1 8.028 0.020 . 1 . . . . 5 VAL H . 20053 1 48 . 1 1 5 5 VAL HA H 1 4.018 0.020 . 1 . . . . 5 VAL HA . 20053 1 49 . 1 1 5 5 VAL HB H 1 1.899 0.020 . 1 . . . . 5 VAL HB . 20053 1 50 . 1 1 5 5 VAL HG11 H 1 0.782 0.020 . 2 . . . . 5 VAL HG1 . 20053 1 51 . 1 1 5 5 VAL HG12 H 1 0.782 0.020 . 2 . . . . 5 VAL HG1 . 20053 1 52 . 1 1 5 5 VAL HG13 H 1 0.782 0.020 . 2 . . . . 5 VAL HG1 . 20053 1 53 . 1 1 5 5 VAL HG21 H 1 0.782 0.020 . 2 . . . . 5 VAL HG2 . 20053 1 54 . 1 1 5 5 VAL HG22 H 1 0.782 0.020 . 2 . . . . 5 VAL HG2 . 20053 1 55 . 1 1 5 5 VAL HG23 H 1 0.782 0.020 . 2 . . . . 5 VAL HG2 . 20053 1 56 . 1 1 5 5 VAL CB C 13 33.870 0.400 . 1 . . . . 5 VAL CB . 20053 1 57 . 1 1 5 5 VAL CG1 C 13 22.870 0.400 . 1 . . . . 5 VAL CG1 . 20053 1 58 . 1 1 5 5 VAL CG2 C 13 22.160 0.400 . 1 . . . . 5 VAL CG2 . 20053 1 59 . 1 1 6 6 GLU H H 1 8.129 0.020 . 1 . . . . 6 GLU H . 20053 1 60 . 1 1 6 6 GLU HA H 1 4.192 0.020 . 1 . . . . 6 GLU HA . 20053 1 61 . 1 1 6 6 GLU HB2 H 1 1.852 0.020 . 2 . . . . 6 GLU HB2 . 20053 1 62 . 1 1 6 6 GLU HB3 H 1 1.708 0.020 . 2 . . . . 6 GLU HB3 . 20053 1 63 . 1 1 6 6 GLU HG2 H 1 2.199 0.020 . 2 . . . . 6 GLU HG2 . 20053 1 64 . 1 1 6 6 GLU HG3 H 1 2.199 0.020 . 2 . . . . 6 GLU HG3 . 20053 1 65 . 1 1 6 6 GLU CA C 13 57.000 0.400 . 1 . . . . 6 GLU CA . 20053 1 66 . 1 1 6 6 GLU CB C 13 30.820 0.400 . 1 . . . . 6 GLU CB . 20053 1 67 . 1 1 6 6 GLU CG C 13 33.780 0.400 . 1 . . . . 6 GLU CG . 20053 1 68 . 1 1 7 7 GLN H H 1 8.179 0.020 . 1 . . . . 7 GLN H . 20053 1 69 . 1 1 7 7 GLN HA H 1 4.173 0.020 . 1 . . . . 7 GLN HA . 20053 1 70 . 1 1 7 7 GLN HB2 H 1 1.847 0.020 . 2 . . . . 7 GLN HB2 . 20053 1 71 . 1 1 7 7 GLN HB3 H 1 1.730 0.020 . 2 . . . . 7 GLN HB3 . 20053 1 72 . 1 1 7 7 GLN HE21 H 1 6.836 0.020 . 2 . . . . 7 GLN HE21 . 20053 1 73 . 1 1 7 7 GLN HE22 H 1 7.398 0.020 . 2 . . . . 7 GLN HE22 . 20053 1 74 . 1 1 7 7 GLN HG2 H 1 2.099 0.020 . 2 . . . . 7 GLN HG2 . 20053 1 75 . 1 1 7 7 GLN HG3 H 1 2.099 0.020 . 2 . . . . 7 GLN HG3 . 20053 1 76 . 1 1 7 7 GLN CB C 13 31.330 0.400 . 1 . . . . 7 GLN CB . 20053 1 77 . 1 1 7 7 GLN CG C 13 35.010 0.400 . 1 . . . . 7 GLN CG . 20053 1 78 . 1 1 8 8 CYS H H 1 8.239 0.020 . 1 . . . . 8 CYS H . 20053 1 79 . 1 1 8 8 CYS HA H 1 4.362 0.020 . 1 . . . . 8 CYS HA . 20053 1 80 . 1 1 8 8 CYS HB2 H 1 2.754 0.020 . 2 . . . . 8 CYS HB2 . 20053 1 81 . 1 1 8 8 CYS HB3 H 1 2.694 0.020 . 2 . . . . 8 CYS HB3 . 20053 1 82 . 1 1 8 8 CYS CA C 13 59.060 0.400 . 1 . . . . 8 CYS CA . 20053 1 83 . 1 1 8 8 CYS CB C 13 29.540 0.400 . 1 . . . . 8 CYS CB . 20053 1 84 . 1 1 9 9 CYS H H 1 8.320 0.020 . 1 . . . . 9 CYS H . 20053 1 85 . 1 1 9 9 CYS HA H 1 4.427 0.020 . 1 . . . . 9 CYS HA . 20053 1 86 . 1 1 9 9 CYS HB2 H 1 2.780 0.020 . 2 . . . . 9 CYS HB2 . 20053 1 87 . 1 1 9 9 CYS HB3 H 1 2.721 0.020 . 2 . . . . 9 CYS HB3 . 20053 1 88 . 1 1 9 9 CYS CA C 13 59.160 0.400 . 1 . . . . 9 CYS CA . 20053 1 89 . 1 1 9 9 CYS CB C 13 29.570 0.400 . 1 . . . . 9 CYS CB . 20053 1 90 . 1 1 10 10 THR H H 1 7.939 0.020 . 1 . . . . 10 THR H . 20053 1 91 . 1 1 10 10 THR HA H 1 4.188 0.020 . 1 . . . . 10 THR HA . 20053 1 92 . 1 1 10 10 THR HB H 1 3.992 0.020 . 1 . . . . 10 THR HB . 20053 1 93 . 1 1 10 10 THR HG21 H 1 1.013 0.020 . 1 . . . . 10 THR HG2 . 20053 1 94 . 1 1 10 10 THR HG22 H 1 1.013 0.020 . 1 . . . . 10 THR HG2 . 20053 1 95 . 1 1 10 10 THR HG23 H 1 1.013 0.020 . 1 . . . . 10 THR HG2 . 20053 1 96 . 1 1 10 10 THR CA C 13 63.370 0.400 . 1 . . . . 10 THR CA . 20053 1 97 . 1 1 10 10 THR CB C 13 70.010 0.400 . 1 . . . . 10 THR CB . 20053 1 98 . 1 1 10 10 THR CG2 C 13 23.180 0.400 . 1 . . . . 10 THR CG2 . 20053 1 99 . 1 1 11 11 SER H H 1 7.935 0.020 . 1 . . . . 11 SER H . 20053 1 100 . 1 1 11 11 SER HA H 1 4.324 0.020 . 1 . . . . 11 SER HA . 20053 1 101 . 1 1 11 11 SER HB2 H 1 3.616 0.020 . 2 . . . . 11 SER HB2 . 20053 1 102 . 1 1 11 11 SER HB3 H 1 3.574 0.020 . 2 . . . . 11 SER HB3 . 20053 1 103 . 1 1 11 11 SER CA C 13 59.300 0.400 . 1 . . . . 11 SER CA . 20053 1 104 . 1 1 11 11 SER CB C 13 65.140 0.400 . 1 . . . . 11 SER CB . 20053 1 105 . 1 1 12 12 ILE H H 1 7.965 0.020 . 1 . . . . 12 ILE H . 20053 1 106 . 1 1 12 12 ILE HA H 1 4.094 0.020 . 1 . . . . 12 ILE HA . 20053 1 107 . 1 1 12 12 ILE HB H 1 1.743 0.020 . 1 . . . . 12 ILE HB . 20053 1 108 . 1 1 12 12 ILE HD11 H 1 0.772 0.020 . 1 . . . . 12 ILE HD1 . 20053 1 109 . 1 1 12 12 ILE HD12 H 1 0.772 0.020 . 1 . . . . 12 ILE HD1 . 20053 1 110 . 1 1 12 12 ILE HD13 H 1 0.772 0.020 . 1 . . . . 12 ILE HD1 . 20053 1 111 . 1 1 12 12 ILE HG12 H 1 1.367 0.020 . 2 . . . . 12 ILE HG12 . 20053 1 112 . 1 1 12 12 ILE HG13 H 1 1.066 0.020 . 2 . . . . 12 ILE HG13 . 20053 1 113 . 1 1 12 12 ILE HG21 H 1 0.772 0.020 . 1 . . . . 12 ILE HG2 . 20053 1 114 . 1 1 12 12 ILE HG22 H 1 0.772 0.020 . 1 . . . . 12 ILE HG2 . 20053 1 115 . 1 1 12 12 ILE HG23 H 1 0.772 0.020 . 1 . . . . 12 ILE HG2 . 20053 1 116 . 1 1 12 12 ILE CB C 13 39.800 0.400 . 1 . . . . 12 ILE CB . 20053 1 117 . 1 1 12 12 ILE CD1 C 13 14.830 0.400 . 1 . . . . 12 ILE CD1 . 20053 1 118 . 1 1 12 12 ILE CG1 C 13 28.090 0.400 . 1 . . . . 12 ILE CG1 . 20053 1 119 . 1 1 12 12 ILE CG2 C 13 19.100 0.400 . 1 . . . . 12 ILE CG2 . 20053 1 120 . 1 1 13 13 CYS H H 1 8.132 0.020 . 1 . . . . 13 CYS H . 20053 1 121 . 1 1 13 13 CYS HA H 1 4.324 0.020 . 1 . . . . 13 CYS HA . 20053 1 122 . 1 1 13 13 CYS HB2 H 1 2.758 0.020 . 2 . . . . 13 CYS HB2 . 20053 1 123 . 1 1 13 13 CYS HB3 H 1 2.675 0.020 . 2 . . . . 13 CYS HB3 . 20053 1 124 . 1 1 13 13 CYS CA C 13 58.830 0.400 . 1 . . . . 13 CYS CA . 20053 1 125 . 1 1 13 13 CYS CB C 13 29.500 0.400 . 1 . . . . 13 CYS CB . 20053 1 126 . 1 1 14 14 SER H H 1 8.001 0.020 . 1 . . . . 14 SER H . 20053 1 127 . 1 1 14 14 SER HA H 1 4.243 0.020 . 1 . . . . 14 SER HA . 20053 1 128 . 1 1 14 14 SER HB2 H 1 3.642 0.020 . 2 . . . . 14 SER HB2 . 20053 1 129 . 1 1 14 14 SER HB3 H 1 3.561 0.020 . 2 . . . . 14 SER HB3 . 20053 1 130 . 1 1 14 14 SER CA C 13 59.130 0.400 . 1 . . . . 14 SER CA . 20053 1 131 . 1 1 14 14 SER CB C 13 65.070 0.400 . 1 . . . . 14 SER CB . 20053 1 132 . 1 1 15 15 LEU H H 1 8.013 0.020 . 1 . . . . 15 LEU H . 20053 1 133 . 1 1 15 15 LEU HA H 1 4.039 0.020 . 1 . . . . 15 LEU HA . 20053 1 134 . 1 1 15 15 LEU HB2 H 1 1.254 0.020 . 2 . . . . 15 LEU HB2 . 20053 1 135 . 1 1 15 15 LEU HB3 H 1 1.254 0.020 . 2 . . . . 15 LEU HB3 . 20053 1 136 . 1 1 15 15 LEU HD11 H 1 0.770 0.020 . 2 . . . . 15 LEU HD1 . 20053 1 137 . 1 1 15 15 LEU HD12 H 1 0.770 0.020 . 2 . . . . 15 LEU HD1 . 20053 1 138 . 1 1 15 15 LEU HD13 H 1 0.770 0.020 . 2 . . . . 15 LEU HD1 . 20053 1 139 . 1 1 15 15 LEU HD21 H 1 0.705 0.020 . 2 . . . . 15 LEU HD2 . 20053 1 140 . 1 1 15 15 LEU HD22 H 1 0.705 0.020 . 2 . . . . 15 LEU HD2 . 20053 1 141 . 1 1 15 15 LEU HD23 H 1 0.705 0.020 . 2 . . . . 15 LEU HD2 . 20053 1 142 . 1 1 15 15 LEU HG H 1 1.466 0.020 . 1 . . . . 15 LEU HG . 20053 1 143 . 1 1 15 15 LEU CB C 13 43.620 0.400 . 1 . . . . 15 LEU CB . 20053 1 144 . 1 1 15 15 LEU CD1 C 13 26.660 0.400 . 1 . . . . 15 LEU CD1 . 20053 1 145 . 1 1 15 15 LEU CD2 C 13 24.940 0.400 . 1 . . . . 15 LEU CD2 . 20053 1 146 . 1 1 15 15 LEU CG C 13 28.490 0.400 . 1 . . . . 15 LEU CG . 20053 1 147 . 1 1 16 16 TYR H H 1 7.739 0.020 . 1 . . . . 16 TYR H . 20053 1 148 . 1 1 16 16 TYR HA H 1 4.328 0.020 . 1 . . . . 16 TYR HA . 20053 1 149 . 1 1 16 16 TYR HB2 H 1 2.948 0.020 . 2 . . . . 16 TYR HB2 . 20053 1 150 . 1 1 16 16 TYR HB3 H 1 2.585 0.020 . 2 . . . . 16 TYR HB3 . 20053 1 151 . 1 1 16 16 TYR HD1 H 1 6.984 0.020 . 1 . . . . 16 TYR HD1 . 20053 1 152 . 1 1 16 16 TYR HD2 H 1 6.984 0.020 . 1 . . . . 16 TYR HD2 . 20053 1 153 . 1 1 16 16 TYR HE1 H 1 6.608 0.020 . 1 . . . . 16 TYR HE1 . 20053 1 154 . 1 1 16 16 TYR HE2 H 1 6.608 0.020 . 1 . . . . 16 TYR HE2 . 20053 1 155 . 1 1 16 16 TYR CB C 13 40.030 0.400 . 1 . . . . 16 TYR CB . 20053 1 156 . 1 1 17 17 GLN H H 1 7.984 0.020 . 1 . . . . 17 GLN H . 20053 1 157 . 1 1 17 17 GLN HA H 1 4.109 0.020 . 1 . . . . 17 GLN HA . 20053 1 158 . 1 1 17 17 GLN HB2 H 1 1.948 0.020 . 2 . . . . 17 GLN HB2 . 20053 1 159 . 1 1 17 17 GLN HB3 H 1 1.781 0.020 . 2 . . . . 17 GLN HB3 . 20053 1 160 . 1 1 17 17 GLN HE21 H 1 6.840 0.020 . 2 . . . . 17 GLN HE21 . 20053 1 161 . 1 1 17 17 GLN HE22 H 1 7.432 0.020 . 2 . . . . 17 GLN HE22 . 20053 1 162 . 1 1 17 17 GLN HG2 H 1 2.120 0.020 . 2 . . . . 17 GLN HG2 . 20053 1 163 . 1 1 17 17 GLN HG3 H 1 2.120 0.020 . 2 . . . . 17 GLN HG3 . 20053 1 164 . 1 1 17 17 GLN CB C 13 30.560 0.400 . 1 . . . . 17 GLN CB . 20053 1 165 . 1 1 17 17 GLN CG C 13 35.010 0.400 . 1 . . . . 17 GLN CG . 20053 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20053 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 30 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'target function' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'fewest violations' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20053 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'torsion angle dynamics' 'Cyana-2.1 with torsion angle dynamics method was used. Structure ensemble was selected using least target function value criteria' . . 20053 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20053 1 stop_ save_