data_557 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 557 _Entry.Title ; Two-Dimensional NMR and Photo-CIDNP Studies of the Insulin Monomer: Assignment of Aromatic Resonances with Application to Protein Folding, Structure, and Dynamics ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Michael Weiss . A. . 557 2 Dzung Nguyen . T. . 557 3 Igor Khait . . . 557 4 Ken Inouye . . . 557 5 Bruce Frank . H. . 557 6 Michael Beckage . . . 557 7 Erin O'Shea . . . 557 8 Steven Shoelson . E. . 557 9 Martin Karplus . . . 557 10 Leo Neuringer . J. . 557 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 557 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 26 557 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 5 . . 2010-06-11 . revision BMRB 'Complete natural source information' 557 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 557 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 557 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 557 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 557 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 557 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Weiss, Michael A., Nguyen, Dzung T., Khait, Igor, Inouye, Ken, Frank, Bruce H., Beckage, Michael, O'Shea, Erin, Shoelson, Steven E., Karplus, Martin, Neuringer, Leo J., "Two-Dimensional NMR and Photo-CIDNP Studies of the Insulin Monomer: Assignment of Aromatic Resonances with Application to Protein Folding, Structure, and Dynamics," Biochemistry 28, 9855-9873 (1989). ; _Citation.Title ; Two-Dimensional NMR and Photo-CIDNP Studies of the Insulin Monomer: Assignment of Aromatic Resonances with Application to Protein Folding, Structure, and Dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue . _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 9855 _Citation.Page_last 9873 _Citation.Year 1989 _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 Michael Weiss . A. . 557 1 2 Dzung Nguyen . T. . 557 1 3 Igor Khait . . . 557 1 4 Ken Inouye . . . 557 1 5 Bruce Frank . H. . 557 1 6 Michael Beckage . . . 557 1 7 Erin O'Shea . . . 557 1 8 Steven Shoelson . E. . 557 1 9 Martin Karplus . . . 557 1 10 Leo Neuringer . J. . 557 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_insulin_B_chain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_insulin_B_chain _Assembly.Entry_ID 557 _Assembly.ID 1 _Assembly.Name 'insulin B chain' _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 . _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 'insulin B chain' 1 $insulin_B_chain . . . . . . . . . 557 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'insulin B chain' system 557 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_insulin_B_chain _Entity.Sf_category entity _Entity.Sf_framecode insulin_B_chain _Entity.Entry_ID 557 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'insulin B chain' _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 ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKT ; _Entity.Polymer_seq_one_letter_code ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-01-28 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 1015 . "insulin B chain" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 2 no BMRB 1023 . "insulin B chain" . . . . . 73.33 42 100.00 100.00 4.32e-06 . . . . 557 1 3 no BMRB 1025 . "insulin B chain" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 4 no BMRB 11016 . "Chain B" . . . . . 100.00 32 100.00 100.00 9.05e-13 . . . . 557 1 5 no BMRB 15464 . "chain B" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 6 no BMRB 1633 . "insulin B chain" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 7 no BMRB 16915 . "entity, chain 2" . . . . . 100.00 32 100.00 100.00 9.05e-13 . . . . 557 1 8 no BMRB 17803 . "InsulinGR 2" . . . . . 100.00 31 100.00 100.00 9.98e-13 . . . . 557 1 9 no BMRB 25260 . entity_2 . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 10 no BMRB 4266 . D-AlaB26_DTI-amide . . . . . 83.33 47 100.00 100.00 1.94e-08 . . . . 557 1 11 no BMRB 555 . "insulin B chain" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 12 no BMRB 937 . "insulin B chain" . . . . . 83.33 25 100.00 100.00 2.41e-08 . . . . 557 1 13 no PDB 1AI0 . "R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 14 no PDB 1AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 15 no PDB 1BEN . "Insulin Complexed With 4-Hydroxybenzamide" . . . . . 96.67 30 100.00 100.00 6.27e-12 . . . . 557 1 16 no PDB 1BZV . "[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A Superpotent Single-Replacement Insulin Analogue, Nmr, Minimized Average Structure" . . . . . 83.33 26 100.00 100.00 2.41e-08 . . . . 557 1 17 no PDB 1DEI . "Desheptapeptide (B24-B30) Insulin" . . . . . 76.67 23 100.00 100.00 8.22e-07 . . . . 557 1 18 no PDB 1EFE . "An Active Mini-Proinsulin, M2pi" . . . . . 100.00 60 100.00 100.00 1.52e-12 . . . . 557 1 19 no PDB 1EV3 . "Structure Of The Rhombohedral Form Of The M-cresol/insulin R6 Hexamer" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 20 no PDB 1EV6 . "Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 21 no PDB 1EVR . "The Structure Of The ResorcinolINSULIN R6 HEXAMER" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 22 no PDB 1FU2 . "First Protein Structure Determined From X-Ray Powder Diffraction Data" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 23 no PDB 1FUB . "First Protein Structure Determined From X-Ray Powder Diffraction Data" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 24 no PDB 1G7A . "1.2 A Structure Of T3r3 Human Insulin At 100 K" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 25 no PDB 1G7B . "1.3 A Structure Of T3r3 Human Insulin At 100 K" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 26 no PDB 1GUJ . "Insulin At Ph 2: Structural Analysis Of The Conditions Promoting Insulin Fibre Formation." . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 27 no PDB 1HIS . "Structure And Dynamics Of Des-Pentapeptide-Insulin In Solution: The Molten-Globule Hypothesis" . . . . . 83.33 25 100.00 100.00 2.41e-08 . . . . 557 1 28 no PDB 1HTV . "Crystal Structure Of Destripeptide (B28-B30) Insulin" . . . . . 90.00 27 100.00 100.00 5.25e-10 . . . . 557 1 29 no PDB 1J73 . "Crystal Structure Of An Unstable Insulin Analog With Native Activity." . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 30 no PDB 1JCA . "Non-standard Design Of Unstable Insulin Analogues With Enhanced Activity" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 31 no PDB 1MSO . "T6 Human Insulin At 1.0 A Resolution" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 32 no PDB 1OS3 . "Dehydrated T6 Human Insulin At 100 K" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 33 no PDB 1OS4 . "Dehydrated T6 Human Insulin At 295 K" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 34 no PDB 1PID . "Bovine Despentapeptide Insulin" . . . . . 83.33 25 100.00 100.00 2.41e-08 . . . . 557 1 35 no PDB 1Q4V . "Crystal Structure Of Allo-Ilea2-Insulin, An Inactive Chiral Analogue: Implications For The Mechanism Of Receptor" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 36 no PDB 1RWE . "Enhancing The Activity Of Insulin At Receptor Edge: Crystal Structure And Photo-Cross-Linking Of A8 Analogues" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 37 no PDB 1SDB . "Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" . . . . . 76.67 23 100.00 100.00 5.38e-07 . . . . 557 1 38 no PDB 1SF1 . "Nmr Structure Of Human Insulin Under Amyloidogenic Condition, 15 Structures" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 39 no PDB 1TRZ . "Crystallographic Evidence For Dual Coordination Around Zinc In The T3r3 Human Insulin Hexamer" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 40 no PDB 1TYL . "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 41 no PDB 1TYM . "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 42 no PDB 1UZ9 . "Crystallographic And Solution Studies Of N-Lithocholyl Insulin: A New Generation Of Prolonged-Acting Insulins." . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 43 no PDB 1XDA . "Structure Of Insulin" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 44 no PDB 1XGL . "Human Insulin Disulfide Isomer, Nmr, 10 Structures" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 45 no PDB 1XW7 . "Diabetes-Associated Mutations In Human Insulin: Crystal Structure And Photo-Cross-Linking Studies Of A-Chain Variant Insulin Wa" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 46 no PDB 1ZNJ . "Insulin, Monoclinic Crystal Form" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 47 no PDB 2AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 48 no PDB 2C8Q . "Insuline(1sec) And Uv Laser Excited Fluorescence" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 49 no PDB 2C8R . "Insuline(60sec) And Uv Laser Excited Fluorescence" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 50 no PDB 2CEU . "Despentapeptide Insulin In Acetic Acid (Ph 2)" . . . . . 83.33 25 100.00 100.00 2.41e-08 . . . . 557 1 51 no PDB 2G54 . "Crystal Structure Of Zn-Bound Human Insulin-Degrading Enzyme In Complex With Insulin B Chain" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 52 no PDB 2G56 . "Crystal Structure Of Human Insulin-degrading Enzyme In Complex With Insulin B Chain" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 53 no PDB 2HIU . "Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc- Free, 10 Structures" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 54 no PDB 2JV1 . "Nmr Structure Of Human Insulin Monomer In 35% Cd3cn Zinc Free, 50 Structures" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 55 no PDB 2KXK . "Human Insulin Mutant A22gly-B31lys-B32arg" . . . . . 100.00 32 100.00 100.00 9.05e-13 . . . . 557 1 56 no PDB 2LGB . "Modified A22gly-B31arg Human Insulin" . . . . . 100.00 31 100.00 100.00 9.98e-13 . . . . 557 1 57 no PDB 2MVC . "Solution Structure Of Human Insulin At Ph 1.9" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 58 no PDB 2OLY . "Structure Of Human Insulin In Presence Of Urea At Ph 7.0" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 59 no PDB 2OLZ . "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 7.0" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 60 no PDB 2OM0 . "Structure Of Human Insulin In Presence Of Urea At Ph 6.5" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 61 no PDB 2OM1 . "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 6.5" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 62 no PDB 2OMG . "Structure Of Human Insulin Cocrystallized With Protamine And Urea" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 63 no PDB 2OMH . "Structure Of Human Insulin Cocrystallized With Arg-12 Peptide In Presence Of Urea" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 64 no PDB 2OMI . "Structure Of Human Insulin Cocrystallized With Protamine" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 65 no PDB 2QIU . "Structure Of Human Arg-Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 66 no PDB 2R34 . "Crystal Structure Of Mn Human Arg-Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 67 no PDB 2R35 . "Crystal Structure Of Rb Human Arg-Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 68 no PDB 2R36 . "Crystal Structure Of Ni Human Arg-Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 69 no PDB 2RN5 . "Humal Insulin Mutant B31lys-B32arg" . . . . . 100.00 32 100.00 100.00 9.05e-13 . . . . 557 1 70 no PDB 2VJZ . "Crystal Structure Form Ultalente Insulin Microcrystals" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 71 no PDB 2VK0 . "Crystal Structure Form Ultalente Insulin Microcrystals" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 72 no PDB 2W44 . "Structure Deltaa1-a4 Insulin" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 73 no PDB 2WBY . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Insulin" . . . . . 63.33 19 100.00 100.00 1.44e-03 . . . . 557 1 74 no PDB 2WC0 . "Crystal Structure Of Human Insulin Degrading Enzyme In Complex With Iodinated Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 75 no PDB 2WRU . "Semi-synthetic Highly Active Analogue Of Human Insulin Nmealab26-dti-nh2" . . . . . 83.33 26 100.00 100.00 2.41e-08 . . . . 557 1 76 no PDB 2WRV . "Semi-Synthetic Highly Active Analogue Of Human Insulin Nmehisb26-Dti-Nh2" . . . . . 83.33 26 100.00 100.00 2.41e-08 . . . . 557 1 77 no PDB 2WRW . "Semi-Synthetic Highly Active Analogue Of Human Insulin D- Prob26-Dti-Nh2" . . . . . 83.33 26 100.00 100.00 2.41e-08 . . . . 557 1 78 no PDB 2WS4 . "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti In Monomer Form" . . . . . 83.33 26 100.00 100.00 2.57e-08 . . . . 557 1 79 no PDB 2WS6 . "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Hexamer Form" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 80 no PDB 2WS7 . "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti" . . . . . 83.33 26 100.00 100.00 2.57e-08 . . . . 557 1 81 no PDB 3AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 82 no PDB 3E7Y . "Structure Of Human Insulin" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 83 no PDB 3E7Z . "Structure Of Human Insulin" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 84 no PDB 3EXX . "Structure Of The T6 Human Insulin Derivative With Nickel At 1.35 A Resolution" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 85 no PDB 3FQ9 . "Design Of An Insulin Analog With Enhanced Receptor-Binding Selectivity. Rationale, Structure, And Therapeutic Implications" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 86 no PDB 3ILG . "Crystal Structure Of Humnan Insulin Sr+2 Complex" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 87 no PDB 3INC . "Crystal Structure Of Human Insulin With Ni+2 Complex" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 88 no PDB 3IR0 . "Crystal Structure Of Human Insulin Complexed With Cu+2 Metal Ion" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 89 no PDB 3KQ6 . "Enhancing The Therapeutic Properties Of A Protein By A Desig Binding Site, Structural Principles Of A Novel Long-Acting Analog" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 90 no 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 30 100.00 100.00 1.09e-12 . . . . 557 1 91 no PDB 3Q6E . "Human Insulin In Complex With Cucurbit[7]uril" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 92 no PDB 3TT8 . "Crystal Structure Analysis Of Cu Human Insulin Derivative" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 93 no PDB 3V19 . "Forestalling Insulin Fibrillation By Insertion Of A Chiral Clamp Mechanism-Based Application Of Protein Engineering To Global H" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 94 no PDB 3W11 . "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With Human Insulin, Alpha-ct Peptide(704-719) And Fab" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 95 no PDB 3W12 . "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" . . . . . 83.33 26 100.00 100.00 2.41e-08 . . . . 557 1 96 no PDB 3W13 . "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" . . . . . 83.33 26 100.00 100.00 2.41e-08 . . . . 557 1 97 no PDB 3W7Y . "0.92a Structure Of 2zn Human Insulin At 100k" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 98 no PDB 3W7Z . "1.15a Structure Of Human 2zn Insulin At 293k" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 99 no PDB 3W80 . "Crystal Structure Of Dodecamer Human Insulin With Double C-axis Length Of The Hexamer 2 Zn Insulin Cell" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 100 no PDB 3ZU1 . "Structure Of Lysb29(Nepsilon Omega-Carboxyheptadecanoyl) Des(B30) Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 101 no PDB 4AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 102 no PDB 4AJX . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 103 no PDB 4AJZ . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 104 no PDB 4AK0 . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 105 no PDB 4AKJ . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 106 no PDB 4EWW . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 107 no PDB 4EWX . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 108 no PDB 4EWZ . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 109 no PDB 4EX0 . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 110 no PDB 4EX1 . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 111 no PDB 4EXX . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 112 no PDB 4EY1 . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 113 no PDB 4EY9 . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 114 no PDB 4EYD . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 115 no PDB 4EYN . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 116 no PDB 4EYP . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 117 no PDB 4F0N . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 118 no PDB 4F0O . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 119 no PDB 4F1A . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 120 no PDB 4F1B . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 121 no PDB 4F1C . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 122 no PDB 4F1D . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 123 no PDB 4F1F . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 124 no PDB 4F1G . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 125 no PDB 4F4T . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 126 no PDB 4F4V . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 127 no PDB 4F51 . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 128 no PDB 4F8F . "Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 129 no PDB 4FG3 . "Crystal Structure Analysis Of The Human Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 130 no PDB 4FKA . "High Resolution Structure Of The Manganese Derivative Of Insulin" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 131 no PDB 4IYD . "Insulin Glargine Crystal Structure 1" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 132 no PDB 4IYF . "Insulin Glargine Crystal Structure 2" . . . . . 96.67 29 100.00 100.00 5.84e-12 . . . . 557 1 133 no PDB 4OGA . "Insulin In Complex With Site 1 Of The Human Insulin Receptor" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 134 no PDB 5AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 135 no PDB 6INS . "X-Ray Analysis Of The Single Chain B29-A1 Peptide-Linked Insulin Molecule. A Completely Inactive Analogue" . . . . . 96.67 50 100.00 100.00 5.96e-12 . . . . 557 1 136 no DBJ BAH59081 . "human M-proinsulin [synthetic construct]" . . . . . 100.00 87 100.00 100.00 1.24e-12 . . . . 557 1 137 no DBJ BAJ17943 . "insulin [synthetic construct]" . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 138 no EMBL CAA08766 . "insulin [Homo sapiens]" . . . . . 100.00 59 100.00 100.00 2.70e-13 . . . . 557 1 139 no EMBL CAA23424 . "unnamed protein product [synthetic construct]" . . . . . 100.00 87 100.00 100.00 1.24e-12 . . . . 557 1 140 no EMBL CAA23828 . "preproinsulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 141 no EMBL CAA43403 . "Preproinsulin [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 1.28e-12 . . . . 557 1 142 no EMBL CAA43405 . "Preproinsulin [Chlorocebus aethiops]" . . . . . 100.00 110 100.00 100.00 1.42e-12 . . . . 557 1 143 no GB AAA36849 . "preproinsulin [Macaca fascicularis]" . . . . . 100.00 110 100.00 100.00 1.32e-12 . . . . 557 1 144 no GB AAA59172 . "insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 145 no GB AAA59173 . "insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 146 no GB AAA59179 . "insulin [Homo sapiens]" . . . . . 100.00 107 100.00 100.00 1.19e-12 . . . . 557 1 147 no GB AAA72171 . "insulin B chain [synthetic construct]" . . . . . 100.00 31 100.00 100.00 8.78e-13 . . . . 557 1 148 no PIR INEL . "insulin - elephant" . . . . . 100.00 51 100.00 100.00 1.54e-12 . . . . 557 1 149 no PRF 0510475A . "insulin B,24/25-Leu" . . . . . 100.00 30 100.00 100.00 1.09e-12 . . . . 557 1 150 no PRF 0601246A . insulin,prepro . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 151 no PRF 1006230A . insulin,pro- . . . . . 100.00 86 100.00 100.00 1.46e-12 . . . . 557 1 152 no PRF 600165A . insulin . . . . . 100.00 51 100.00 100.00 1.19e-12 . . . . 557 1 153 no PRF 640291A . insulin . . . . . 93.33 51 100.00 100.00 3.62e-11 . . . . 557 1 154 no REF NP_000198 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 155 no REF NP_001008996 . "insulin preproprotein [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 1.28e-12 . . . . 557 1 156 no REF NP_001035835 . "insulin, isoform 2 precursor [Homo sapiens]" . . . . . 100.00 200 100.00 100.00 3.17e-14 . . . . 557 1 157 no REF NP_001172026 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 158 no REF NP_001172027 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 159 no SP F8WCM5 . "RecName: Full=Insulin, isoform 2; AltName: Full=INS-IGF2 readthrough transcript protein [Homo sapiens]" . . . . . 100.00 200 100.00 100.00 3.17e-14 . . . . 557 1 160 no SP P01308 . "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Homo" . . . . . 100.00 110 100.00 100.00 1.27e-12 . . . . 557 1 161 no SP P01316 . "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain, partial [Elephas maxim" . . . . . 100.00 51 100.00 100.00 1.54e-12 . . . . 557 1 162 no SP P30406 . "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Maca" . . . . . 100.00 110 100.00 100.00 1.32e-12 . . . . 557 1 163 no SP P30407 . "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor [Chlo" . . . . . 100.00 110 100.00 100.00 1.42e-12 . . . . 557 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'insulin B chain' common 557 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 . PHE . 557 1 2 . VAL . 557 1 3 . ASN . 557 1 4 . GLN . 557 1 5 . HIS . 557 1 6 . LEU . 557 1 7 . CYS . 557 1 8 . GLY . 557 1 9 . SER . 557 1 10 . HIS . 557 1 11 . LEU . 557 1 12 . VAL . 557 1 13 . GLU . 557 1 14 . ALA . 557 1 15 . LEU . 557 1 16 . TYR . 557 1 17 . LEU . 557 1 18 . VAL . 557 1 19 . CYS . 557 1 20 . GLY . 557 1 21 . GLU . 557 1 22 . ARG . 557 1 23 . GLY . 557 1 24 . PHE . 557 1 25 . PHE . 557 1 26 . TYR . 557 1 27 . THR . 557 1 28 . PRO . 557 1 29 . LYS . 557 1 30 . THR . 557 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 . PHE 1 1 557 1 . VAL 2 2 557 1 . ASN 3 3 557 1 . GLN 4 4 557 1 . HIS 5 5 557 1 . LEU 6 6 557 1 . CYS 7 7 557 1 . GLY 8 8 557 1 . SER 9 9 557 1 . HIS 10 10 557 1 . LEU 11 11 557 1 . VAL 12 12 557 1 . GLU 13 13 557 1 . ALA 14 14 557 1 . LEU 15 15 557 1 . TYR 16 16 557 1 . LEU 17 17 557 1 . VAL 18 18 557 1 . CYS 19 19 557 1 . GLY 20 20 557 1 . GLU 21 21 557 1 . ARG 22 22 557 1 . GLY 23 23 557 1 . PHE 24 24 557 1 . PHE 25 25 557 1 . TYR 26 26 557 1 . THR 27 27 557 1 . PRO 28 28 557 1 . LYS 29 29 557 1 . THR 30 30 557 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 557 _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_B_chain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 557 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 557 _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_B_chain . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 557 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 557 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 557 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 2.2 . na 557 1 temperature 303 . K 557 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 557 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 557 _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 unknown unknown . 0 'spectrometer information not available' . . 557 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 557 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 557 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 557 _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 H . CD3COOH 'residual CD2H' . . . . ppm 2.03 . . . . . . 1 $entry_citation . . 1 $entry_citation 557 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 557 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 557 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 PHE HD1 H 1 7.202 . . 1 . . . . . . . . 557 1 2 . 1 1 1 1 PHE HD2 H 1 7.202 . . 1 . . . . . . . . 557 1 3 . 1 1 1 1 PHE HE1 H 1 7.325 . . 1 . . . . . . . . 557 1 4 . 1 1 1 1 PHE HE2 H 1 7.325 . . 1 . . . . . . . . 557 1 5 . 1 1 1 1 PHE HZ H 1 7.263 . . 1 . . . . . . . . 557 1 6 . 1 1 5 5 HIS HD2 H 1 7.384 . . 1 . . . . . . . . 557 1 7 . 1 1 5 5 HIS HE1 H 1 8.573 . . 1 . . . . . . . . 557 1 8 . 1 1 10 10 HIS HD2 H 1 7.448 . . 1 . . . . . . . . 557 1 9 . 1 1 10 10 HIS HE1 H 1 8.671 . . 1 . . . . . . . . 557 1 10 . 1 1 16 16 TYR HD1 H 1 7.06 . . 1 . . . . . . . . 557 1 11 . 1 1 16 16 TYR HD2 H 1 7.06 . . 1 . . . . . . . . 557 1 12 . 1 1 16 16 TYR HE1 H 1 6.737 . . 1 . . . . . . . . 557 1 13 . 1 1 16 16 TYR HE2 H 1 6.737 . . 1 . . . . . . . . 557 1 14 . 1 1 24 24 PHE HD1 H 1 7.07 . . 1 . . . . . . . . 557 1 15 . 1 1 24 24 PHE HD2 H 1 7.07 . . 1 . . . . . . . . 557 1 16 . 1 1 24 24 PHE HE1 H 1 6.943 . . 1 . . . . . . . . 557 1 17 . 1 1 24 24 PHE HE2 H 1 6.943 . . 1 . . . . . . . . 557 1 18 . 1 1 25 25 PHE HD1 H 1 7.168 . . 1 . . . . . . . . 557 1 19 . 1 1 25 25 PHE HD2 H 1 7.168 . . 1 . . . . . . . . 557 1 20 . 1 1 25 25 PHE HE1 H 1 7.247 . . 1 . . . . . . . . 557 1 21 . 1 1 25 25 PHE HE2 H 1 7.247 . . 1 . . . . . . . . 557 1 22 . 1 1 25 25 PHE HZ H 1 7.202 . . 1 . . . . . . . . 557 1 23 . 1 1 26 26 TYR HD1 H 1 7.007 . . 1 . . . . . . . . 557 1 24 . 1 1 26 26 TYR HD2 H 1 7.007 . . 1 . . . . . . . . 557 1 25 . 1 1 26 26 TYR HE1 H 1 6.752 . . 1 . . . . . . . . 557 1 26 . 1 1 26 26 TYR HE2 H 1 6.752 . . 1 . . . . . . . . 557 1 stop_ save_