data_19822 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19822 _Entry.Title ; NMR structure of B25-(alpha, beta)-dehydro-phenylalanine insulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-27 _Entry.Accession_date 2014-02-27 _Entry.Last_release_date 2014-08-25 _Entry.Original_release_date 2014-08-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 yanwu Yang . . . 19822 2 Michael Weiss . . . 19822 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 1 'not applicable' 'not applicable' . 19822 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'insulin analog' . 19822 'solution structue' . 19822 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19822 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 138 19822 '15N chemical shifts' 39 19822 '1H chemical shifts' 333 19822 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 . . 2014-08-25 2014-02-27 original author . 19822 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mli 'BMRB Entry Tracking System' 19822 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19822 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25092300 _Citation.Full_citation . _Citation.Title 'Protective hinge in insulin opens to enable its receptor engagement' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. USA' _Citation.Journal_name_full . _Citation.Journal_volume 111 _Citation.Journal_issue 3 _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 E3395 _Citation.Page_last E3404 _Citation.Year 2014 _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 John Menting . G. . 19822 1 2 Yanwu Yang . . . 19822 1 3 ShuJin Chan . . . 19822 1 4 Nelson Phillips . B. . 19822 1 5 Brian Smith . J. . 19822 1 6 Jonathan Whittaker . . . 19822 1 7 Nalinda Wickramasinghe . P. . 19822 1 8 Linda Whittaker . J. . 19822 1 9 Vijay Pandyarajan . . . 19822 1 10 Zhu-li Wan . . . 19822 1 11 Satya Yadav . P. . 19822 1 12 Julie Carroll . M. . 19822 1 13 Natalie Strokes . . . 19822 1 14 Charles Roberts . T. . 19822 1 15 Faramarz Ismail-Beigi . . . 19822 1 16 Wieslawa Milewski . . . 19822 1 17 Donald Steiner . F. . 19822 1 18 Virander Chauhan . S. . 19822 1 19 Colin Ward . W. . 19822 1 20 Michael Weiss . A. . 19822 1 21 Michael Lawrence . C. . 19822 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19822 _Assembly.ID 1 _Assembly.Name 'B25-(alpha, beta)-dehydro-phenylalanine insulin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 Insulin_1 1 $entity_1 A . yes native no no . . . 19822 1 2 Insulin_2 2 $entity_2 B . yes native no no . . . 19822 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19822 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIVEQCCTSICSLYQLENYC N ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2383.700 _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" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 2 no BMRB 1002 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 3 no BMRB 1004 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 4 no BMRB 1006 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 5 no BMRB 1008 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 6 no BMRB 1010 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 7 no BMRB 1012 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 8 no BMRB 1014 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 9 no BMRB 1016 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 10 no BMRB 1018 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 11 no BMRB 1020 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 12 no BMRB 1022 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 13 no BMRB 1023 . "insulin B chain" . . . . . 95.24 42 100.00 100.00 1.05e-03 . . . . 19822 1 14 no BMRB 11016 . "Chain A" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 15 no BMRB 1344 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 16 no BMRB 15464 . "chain A" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 17 no BMRB 1585 . "insulin A chain" . . . . . 95.24 21 100.00 100.00 1.28e-03 . . . . 19822 1 18 no BMRB 1587 . "insulin A chain" . . . . . 95.24 21 100.00 100.00 1.28e-03 . . . . 19822 1 19 no BMRB 16026 . INSULIN_A_CHAIN . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 20 no BMRB 16027 . INSULIN_A_CHAIN . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 21 no BMRB 1632 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 22 no BMRB 16343 . INSULIN_A_CHAIN . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 23 no BMRB 16608 . Proinsulin . . . . . 100.00 86 100.00 100.00 5.99e-05 . . . . 19822 1 24 no BMRB 16663 . "entity, chain 1" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 25 no BMRB 16915 . "entity, chain 1" . . . . . 100.00 22 100.00 100.00 1.61e-04 . . . . 19822 1 26 no BMRB 17107 . entity_1 . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 27 no BMRB 1761 . "insulin A chain" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 28 no BMRB 17803 . "InsulinGR 1" . . . . . 100.00 22 100.00 100.00 1.61e-04 . . . . 19822 1 29 no BMRB 18858 . entity_1 . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 30 no BMRB 18859 . entity_1 . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 31 no BMRB 18921 . chain_A . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 32 no BMRB 18923 . chain_A . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 33 no BMRB 18924 . chain_A . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 34 no BMRB 18925 . chain_A . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 35 no BMRB 19978 . entity_1 . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 36 no BMRB 19979 . entity . . . . . 100.00 51 100.00 100.00 1.21e-04 . . . . 19822 1 37 no BMRB 20052 . Human_Insulin_A-chain_peptide . . . . . 71.43 15 100.00 100.00 4.56e+00 . . . . 19822 1 38 no BMRB 20053 . Insulin_A-chain_variant_peptide . . . . . 71.43 17 100.00 100.00 3.29e+00 . . . . 19822 1 39 no BMRB 25260 . entity_1 . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 40 no BMRB 25261 . entity_1 . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 41 no BMRB 4266 . [D-AlaB26]destetra(B27-B30)insulin-B26-amide . . . . . 100.00 47 100.00 100.00 1.07e-04 . . . . 19822 1 42 no PDB 1A7F . "Insulin Mutant B16 Glu, B24 Gly, Des-B30, Nmr, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 43 no PDB 1AI0 . "R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 44 no PDB 1AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 45 no PDB 1B17 . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.00 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 46 no PDB 1B18 . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.53 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 47 no PDB 1B19 . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.80 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 48 no PDB 1B2A . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.00 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 49 no PDB 1B2B . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.16 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 50 no PDB 1B2C . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.26 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 51 no PDB 1B2D . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.35 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 52 no PDB 1B2E . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.50 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 53 no PDB 1B2F . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.98 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 54 no PDB 1B2G . "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 9.00 Coordinates)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 55 no PDB 1B9E . "Human Insulin Mutant Serb9glu" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 56 no PDB 1BEN . "Insulin Complexed With 4-Hydroxybenzamide" . . . . . 95.24 21 100.00 100.00 1.28e-03 . . . . 19822 1 57 no PDB 1BZV . "[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A Superpotent Single-Replacement Insulin Analogue, Nmr, Minimized Average Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 58 no PDB 1DEI . "Desheptapeptide (B24-B30) Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 59 no PDB 1EFE . "An Active Mini-Proinsulin, M2pi" . . . . . 100.00 60 100.00 100.00 8.68e-05 . . . . 19822 1 60 no PDB 1EV3 . "Structure Of The Rhombohedral Form Of The M-cresol/insulin R6 Hexamer" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 61 no PDB 1EV6 . "Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 62 no PDB 1EVR . "The Structure Of The ResorcinolINSULIN R6 HEXAMER" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 63 no PDB 1FU2 . "First Protein Structure Determined From X-Ray Powder Diffraction Data" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 64 no PDB 1FUB . "First Protein Structure Determined From X-Ray Powder Diffraction Data" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 65 no PDB 1G7A . "1.2 A Structure Of T3r3 Human Insulin At 100 K" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 66 no PDB 1G7B . "1.3 A Structure Of T3r3 Human Insulin At 100 K" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 67 no PDB 1GUJ . "Insulin At Ph 2: Structural Analysis Of The Conditions Promoting Insulin Fibre Formation." . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 68 no PDB 1HIQ . "Paradoxical Structure And Function In A Mutant Human Insulin Associated With Diabetes Mellitus" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 69 no PDB 1HIS . "Structure And Dynamics Of Des-Pentapeptide-Insulin In Solution: The Molten-Globule Hypothesis." . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 70 no PDB 1HIT . "Receptor Binding Redefined By A Structural Switch In A Mutant Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 71 no PDB 1HLS . "Nmr Structure Of The Human Insulin-His(B16)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 72 no PDB 1HTV . "Crystal Structure Of Destripeptide (B28-B30) Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 73 no PDB 1HUI . "Insulin Mutant (B1, B10, B16, B27)glu, Des-B30, Nmr, 25 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 74 no PDB 1IZA . "Role Of B13 Glu In Insulin Assembly: The Hexamer Structure Of Recombinant Mutant (B13 Glu-> Gln) Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 75 no PDB 1IZB . "Role Of B13 Glu In Insulin Assembly: The Hexamer Structure Of Recombinant Mutant (B13 Glu-> Gln) Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 76 no PDB 1JCO . "Solution Structure Of The Monomeric [thr(B27)->pro,Pro(B28)- >thr] Insulin Mutant (Pt Insulin)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 77 no PDB 1LPH . "Lys(B28)pro(B29)-Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 78 no PDB 1M5A . "Crystal Structure Of 2-Co(2+)-Insulin At 1.2a Resolution" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 79 no PDB 1MHI . "Three-Dimensional Solution Structure Of An Insulin Dimer. A Study Of The B9(Asp) Mutant Of Human Insulin Using Nuclear Magnetic" . . . . . 95.24 21 100.00 100.00 1.28e-03 . . . . 19822 1 80 no PDB 1MHJ . "Solution Structure Of The Superactive Monomeric Des- [phe(B25)] Human Insulin Mutant. Elucidation Of The Structural Basis For T" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 81 no PDB 1MPJ . "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 82 no PDB 1MSO . "T6 Human Insulin At 1.0 A Resolution" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 83 no PDB 1OS3 . "Dehydrated T6 Human Insulin At 100 K" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 84 no PDB 1OS4 . "Dehydrated T6 Human Insulin At 295 K" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 85 no PDB 1QIY . "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Phenol" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 86 no PDB 1QIZ . "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Resorcinol" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 87 no PDB 1QJ0 . "Human Insulin Hexamers With Chain B His Mutated To Tyr" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 88 no PDB 1SDB . "Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 89 no PDB 1SF1 . "Nmr Structure Of Human Insulin Under Amyloidogenic Condition, 15 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 90 no PDB 1SJT . "Mini-Proinsulin, Two Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp, Nmr, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 91 no PDB 1SJU . "Mini-Proinsulin, Single Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp And Peptide Bond Between Lys B 29 And " . . . . . 100.00 50 100.00 100.00 1.15e-04 . . . . 19822 1 92 no PDB 1T1K . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12- Ala, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 93 no PDB 1T1P . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12- Thr, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 94 no PDB 1T1Q . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12-Aba, Pro- B28-Lys, Lys-B29-Pro, 15 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 95 no PDB 1TRZ . "Crystallographic Evidence For Dual Coordination Around Zinc In The T3r3 Human Insulin Hexamer" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 96 no PDB 1TYL . "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 97 no PDB 1TYM . "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 98 no PDB 1UZ9 . "Crystallographic And Solution Studies Of N-Lithocholyl Insulin: A New Generation Of Prolonged-Acting Insulins." . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 99 no PDB 1W8P . "Structural Properties Of The B25tyr-Nme-B26phe Insulin Mutant." . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 100 no PDB 1WAV . "Crystal Structure Of Form B Monoclinic Crystal Of Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 101 no PDB 1XDA . "Structure Of Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 102 no PDB 1XGL . "Human Insulin Disulfide Isomer, Nmr, 10 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 103 no PDB 1ZEG . "Structure Of B28 Asp Insulin In Complex With Phenol" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 104 no PDB 1ZEH . "Structure Of Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 105 no PDB 1ZEI . "Cross-Linked B28 Asp Insulin" . . . . . 100.00 53 100.00 100.00 8.42e-05 . . . . 19822 1 106 no PDB 1ZNI . Insulin . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 107 no PDB 1ZNJ . "Insulin, Monoclinic Crystal Form" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 108 no PDB 2AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 109 no PDB 2C8Q . "Insuline(1sec) And Uv Laser Excited Fluorescence" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 110 no PDB 2C8R . "Insuline(60sec) And Uv Laser Excited Fluorescence" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 111 no PDB 2CEU . "Despentapeptide Insulin In Acetic Acid (Ph 2)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 112 no PDB 2EFA . "Neutron Crystal Structure Of Cubic Insulin At Pd6.6" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 113 no PDB 2G4M . "Insulin Collected At 2.0 A Wavelength" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 114 no PDB 2H67 . "Nmr Structure Of Human Insulin Mutant His-B5-Ala, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 115 no PDB 2HH4 . "Nmr Structure Of Human Insulin Mutant Gly-B8-D-Ser, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 116 no PDB 2HHO . "Nmr Structure Of Human Insulin Mutant Gly-B8-Ser, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 117 no PDB 2HIU . "Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc- Free, 10 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 118 no PDB 2JMN . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 119 no PDB 2JV1 . "Nmr Structure Of Human Insulin Monomer In 35% Cd3cn Zinc Free, 50 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 120 no PDB 2K91 . "Enhancing The Activity Of Insulin By Stereospecific Unfolding" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 121 no PDB 2K9R . "Enhancing The Activity Of Insulin By Stereospecific Unfolding" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 122 no PDB 2KJJ . "Dynamics Of Insulin Probed By 1h-Nmr Amide Proton Exchange A Flexibility Of The Receptor-Binding Surface" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 123 no PDB 2KJU . "Nmr Structure Of Human Insulin Mutant Glu-B21-D-Glu, His-B10 B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 124 no PDB 2KQP . "Nmr Structure Of Proinsulin" . . . . . 100.00 86 100.00 100.00 5.99e-05 . . . . 19822 1 125 no PDB 2KQQ . "Nmr Structure Of Human Insulin Mutant Gly-B8-D-Ala, His-B10-Asp, Pro- B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 126 no PDB 2KXK . "Human Insulin Mutant A22gly-B31lys-B32arg" . . . . . 100.00 22 100.00 100.00 1.61e-04 . . . . 19822 1 127 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" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 128 no PDB 2LGB . "Modified A22gly-B31arg Human Insulin" . . . . . 100.00 22 100.00 100.00 1.61e-04 . . . . 19822 1 129 no PDB 2M1D . "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water/acetonitrile Solutions." . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 130 no PDB 2M1E . "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water Solutions." . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 131 no PDB 2M2M . "Structure Of [l-hisb24] Insulin Analogue At Ph 1.9" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 132 no PDB 2M2N . "Structure Of [l-hisb24] Insulin Analogue At Ph 8.0" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 133 no PDB 2M2O . "Structure Of [d-hisb24] Insulin Analogue At Ph 1.9" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 134 no PDB 2M2P . "Structure Of [d-hisb24] Insulin Analogue At Ph 8.0" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 135 no PDB 2MLI . "Nmr Structure Of B25-(alpha, Beta)-dehydro-phenylalanine Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 136 no PDB 2MPG . "Solution Structure Of The [aibb8,lysb28,prob29]-insulin Analogue" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 137 no PDB 2MVC . "Solution Structure Of Human Insulin At Ph 1.9" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 138 no PDB 2MVD . "Solution Structure Of [glnb22]-insulin Mutant At Ph 1.9" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 139 no PDB 2OLY . "Structure Of Human Insulin In Presence Of Urea At Ph 7.0" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 140 no PDB 2OLZ . "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 7.0" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 141 no PDB 2OM0 . "Structure Of Human Insulin In Presence Of Urea At Ph 6.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 142 no PDB 2OM1 . "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 6.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 143 no PDB 2OMG . "Structure Of Human Insulin Cocrystallized With Protamine And Urea" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 144 no PDB 2OMH . "Structure Of Human Insulin Cocrystallized With Arg-12 Peptide In Presence Of Urea" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 145 no PDB 2OMI . "Structure Of Human Insulin Cocrystallized With Protamine" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 146 no PDB 2QIU . "Structure Of Human Arg-Insulin" . . . . . 100.00 22 100.00 100.00 1.33e-04 . . . . 19822 1 147 no PDB 2R34 . "Crystal Structure Of Mn Human Arg-Insulin" . . . . . 100.00 22 100.00 100.00 1.33e-04 . . . . 19822 1 148 no PDB 2R35 . "Crystal Structure Of Rb Human Arg-Insulin" . . . . . 100.00 22 100.00 100.00 1.33e-04 . . . . 19822 1 149 no PDB 2R36 . "Crystal Structure Of Ni Human Arg-Insulin" . . . . . 100.00 22 100.00 100.00 1.33e-04 . . . . 19822 1 150 no PDB 2RN5 . "Humal Insulin Mutant B31lys-B32arg" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 151 no PDB 2TCI . "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 152 no PDB 2VJZ . "Crystal Structure Form Ultalente Insulin Microcrystals" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 153 no PDB 2VK0 . "Crystal Structure Form Ultalente Insulin Microcrystals" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 154 no PDB 2W44 . "Structure Deltaa1-a4 Insulin" . . . . . 80.95 17 100.00 100.00 1.24e-01 . . . . 19822 1 155 no PDB 2WBY . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Insulin" . . . . . 95.24 20 100.00 100.00 9.42e-04 . . . . 19822 1 156 no PDB 2WC0 . "Crystal Structure Of Human Insulin Degrading Enzyme In Complex With Iodinated Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 157 no PDB 2WRU . "Semi-synthetic Highly Active Analogue Of Human Insulin Nmealab26-dti-nh2" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 158 no PDB 2WRV . "Semi-Synthetic Highly Active Analogue Of Human Insulin Nmehisb26-Dti-Nh2" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 159 no PDB 2WRW . "Semi-Synthetic Highly Active Analogue Of Human Insulin D- Prob26-Dti-Nh2" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 160 no PDB 2WRX . "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 3.0" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 161 no PDB 2WS0 . "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 7.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 162 no PDB 2WS1 . "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Monomer Form" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 163 no PDB 2WS4 . "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti In Monomer Form" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 164 no PDB 2WS6 . "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Hexamer Form" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 165 no PDB 2WS7 . "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 166 no PDB 2ZPP . "Neutron Crystal Structure Of Cubic Insulin At Pd9" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 167 no PDB 3AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 168 no PDB 3BXQ . "The Structure Of A Mutant Insulin Uncouples Receptor Binding From Protein Allostery. An Electrostatic Block To The Tr Transitio" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 169 no PDB 3E7Y . "Structure Of Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 170 no PDB 3E7Z . "Structure Of Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 171 no PDB 3EXX . "Structure Of The T6 Human Insulin Derivative With Nickel At 1.35 A Resolution" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 172 no PDB 3FHP . "A Neutron Crystallographic Analysis Of A Porcine 2zn Insulin At 2.0 A Resolution" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 173 no PDB 3I3Z . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 174 no PDB 3I40 . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 175 no PDB 3ILG . "Crystal Structure Of Humnan Insulin Sr+2 Complex" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 176 no PDB 3INC . "Crystal Structure Of Human Insulin With Ni+2 Complex" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 177 no PDB 3INS . "Structure Of Insulin. Results Of Joint Neutron And X-ray Refinement" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 178 no PDB 3IR0 . "Crystal Structure Of Human Insulin Complexed With Cu+2 Metal Ion" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 179 no PDB 3JSD . "Insulin's Biosynthesis And Activity Have Opposing Structural Requirements: A New Factor In Neonatal Diabetes Mellitus" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 180 no PDB 3MTH . "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 181 no PDB 3P2X . "Insulin Fibrillation Is The Janus Face Of Induced Fit. A Chiaral Clamp Stabilizes The Native State At The Expense Of Activity" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 182 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 21 100.00 100.00 1.52e-04 . . . . 19822 1 183 no PDB 3Q6E . "Human Insulin In Complex With Cucurbit[7]uril" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 184 no PDB 3ROV . "Insulin's Biosynthesis And Activity Have Opposing Structural Requirements: A New Factor In Neonatal Diabetes Mellitus" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 185 no PDB 3RTO . "Acoustically Mounted Porcine Insulin Microcrystals Yield An X-Ray Sad Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 186 no PDB 3T2A . "Tmao-Grown Cubic Insulin (Porcine)" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 187 no PDB 3TT8 . "Crystal Structure Analysis Of Cu Human Insulin Derivative" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 188 no PDB 3U4N . "A Novel Covalently Linked Insulin Dimer" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 189 no PDB 3V1G . "Forestalling Insulin Fibrillation By Insertion Of A Chiral Clamp Mechanism-Based Application Of Protein Engineering To Global H" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 190 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 21 100.00 100.00 1.52e-04 . . . . 19822 1 191 no PDB 3W12 . "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 192 no PDB 3W13 . "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 193 no PDB 3W7Y . "0.92a Structure Of 2zn Human Insulin At 100k" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 194 no PDB 3W7Z . "1.15a Structure Of Human 2zn Insulin At 293k" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 195 no PDB 3W80 . "Crystal Structure Of Dodecamer Human Insulin With Double C-axis Length Of The Hexamer 2 Zn Insulin Cell" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 196 no PDB 3ZI3 . "Crystal Structure Of The B24his-insulin - Human Analogue" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 197 no PDB 3ZQR . "Nmepheb25 Insulin Analogue Crystal Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 198 no PDB 3ZS2 . "Tyrb25,Nmepheb26,Lysb28,Prob29-Insulin Analogue Crystal Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 199 no PDB 3ZU1 . "Structure Of Lysb29(Nepsilon Omega-Carboxyheptadecanoyl) Des(B30) Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 200 no PDB 4A7E . "X-Ray Crystal Structure Of Porcine Insulin Flash-Cooled At High Pressure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 201 no PDB 4AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 202 no PDB 4AJX . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 203 no PDB 4AJZ . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 204 no PDB 4AK0 . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 205 no PDB 4AKJ . "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 206 no PDB 4CXL . "Human Insulin Analogue (d-prob8)-insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 207 no PDB 4CXN . "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form I" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 208 no PDB 4CY7 . "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form Ii" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 209 no PDB 4EWW . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 210 no PDB 4EWX . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 211 no PDB 4EWZ . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 212 no PDB 4EX0 . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 213 no PDB 4EX1 . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 214 no PDB 4EXX . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 215 no PDB 4EY1 . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 216 no PDB 4EY9 . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 217 no PDB 4EYD . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 218 no PDB 4EYN . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 219 no PDB 4EYP . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 220 no PDB 4F0N . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 221 no PDB 4F0O . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 222 no PDB 4F1A . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 223 no PDB 4F1B . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 224 no PDB 4F1C . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 225 no PDB 4F1D . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 226 no PDB 4F1F . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 227 no PDB 4F1G . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 228 no PDB 4F4T . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 229 no PDB 4F4V . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 230 no PDB 4F51 . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 231 no PDB 4F8F . "Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 232 no PDB 4FG3 . "Crystal Structure Analysis Of The Human Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 233 no PDB 4FKA . "High Resolution Structure Of The Manganese Derivative Of Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 234 no PDB 4GBC . "Crystal Structure Of Aspart Insulin At Ph 6.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 235 no PDB 4GBI . "Crystal Structure Of Aspart Insulin At Ph 6.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 236 no PDB 4GBK . "Crystal Structure Of Aspart Insulin At Ph 8.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 237 no PDB 4GBL . "Crystal Structure Of Aspart Insulin At Ph 8.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 238 no PDB 4GBN . "Crystal Structure Of Aspart Insulin At Ph 6.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 239 no PDB 4INS . "The Structure Of 2zn Pig Insulin Crystals At 1.5 Angstroms Resolution" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 240 no PDB 4IUZ . "High Resolution Crystal Structure Of Racemic Ester Insulin" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 241 no PDB 4NIB . "Crystal Structure Of Human Insulin Mutant B20 D-ala, B23 D-ala" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 242 no PDB 4OGA . "Insulin In Complex With Site 1 Of The Human Insulin Receptor" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 243 no PDB 4P65 . "Crystal Structure Of An Cyclohexylalanine Substituted Insulin Analog." . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 244 no PDB 4Q5Z . "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Insulin" . . . . . 95.24 20 100.00 100.00 9.42e-04 . . . . 19822 1 245 no PDB 4RXW . "Crystal Structure Of The Cobalt Human Insulin Derivative" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 246 no PDB 4UNE . "Human Insulin B26phe Mutant Crystal Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 247 no PDB 4UNG . "Human Insulin B26asn Mutant Crystal Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 248 no PDB 4UNH . "Human Insulin B26gly Mutant Crystal Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 249 no PDB 4XC4 . "Insulin Co-crystallizes In The Presence Of It Beta-cell Chaperone Sulfatide" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 250 no PDB 5AIY . "R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 251 no PDB 5CNY . "Crystal Structure Of Human Zinc Insulin At Ph 5.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 252 no PDB 5CO2 . "Crystalization Of Human Zinc Insulin At Ph 5.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 253 no PDB 5CO6 . "Crystal Structure Of Human Zinc Insulin At Ph 6.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 254 no PDB 5CO9 . "Crystal Structure Of Human Zinc Insulin At Ph 6.5" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 255 no PDB 6INS . "X-Ray Analysis Of The Single Chain B29-A1 Peptide-Linked Insulin Molecule. A Completely Inactive Analogue" . . . . . 100.00 50 100.00 100.00 1.15e-04 . . . . 19822 1 256 no PDB 7INS . "Structure Of Porcine Insulin Cocrystallized With Clupeine Z" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 257 no PDB 9INS . "Monovalent Cation Binding In Cubic Insulin Crystals" . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 258 no DBJ BAH59081 . "human M-proinsulin [synthetic construct]" . . . . . 100.00 87 100.00 100.00 5.68e-05 . . . . 19822 1 259 no DBJ BAJ17943 . "insulin [synthetic construct]" . . . . . 100.00 110 100.00 100.00 5.75e-05 . . . . 19822 1 260 no DBJ BAM29044 . "insulin, partial [Suncus murinus]" . . . . . 100.00 77 100.00 100.00 4.41e-05 . . . . 19822 1 261 no EMBL CAA23424 . "unnamed protein product [synthetic construct]" . . . . . 100.00 87 100.00 100.00 5.68e-05 . . . . 19822 1 262 no EMBL CAA23475 . "preproinsulin [Canis sp.]" . . . . . 100.00 110 100.00 100.00 3.91e-05 . . . . 19822 1 263 no EMBL CAA23828 . "preproinsulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.75e-05 . . . . 19822 1 264 no EMBL CAA43403 . "Preproinsulin [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 3.57e-05 . . . . 19822 1 265 no EMBL CAA43405 . "Preproinsulin [Chlorocebus aethiops]" . . . . . 100.00 110 100.00 100.00 3.91e-05 . . . . 19822 1 266 no GB AAA17540 . "insulin, partial [Oryctolagus cuniculus]" . . . . . 100.00 55 100.00 100.00 4.30e-05 . . . . 19822 1 267 no GB AAA19033 . "insulin [Oryctolagus cuniculus]" . . . . . 100.00 110 100.00 100.00 3.87e-05 . . . . 19822 1 268 no GB AAA36849 . "preproinsulin [Macaca fascicularis]" . . . . . 100.00 110 100.00 100.00 3.68e-05 . . . . 19822 1 269 no GB AAA59172 . "insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.75e-05 . . . . 19822 1 270 no GB AAA59173 . "insulin [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.75e-05 . . . . 19822 1 271 no PRF 0601246A . insulin,prepro . . . . . 100.00 110 100.00 100.00 5.75e-05 . . . . 19822 1 272 no PRF 1006230A . insulin,pro- . . . . . 100.00 86 100.00 100.00 5.63e-05 . . . . 19822 1 273 no PRF 550086A . insulin . . . . . 100.00 51 100.00 100.00 1.04e-04 . . . . 19822 1 274 no PRF 560164B . insulin . . . . . 100.00 21 100.00 100.00 1.52e-04 . . . . 19822 1 275 no PRF 580107B . insulin . . . . . 100.00 50 100.00 100.00 9.91e-05 . . . . 19822 1 276 no REF NP_000198 . "insulin preproprotein [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 5.75e-05 . . . . 19822 1 277 no REF NP_001008996 . "insulin preproprotein [Pan troglodytes]" . . . . . 100.00 110 100.00 100.00 3.57e-05 . . . . 19822 1 278 no REF NP_001075804 . "insulin precursor [Oryctolagus cuniculus]" . . . . . 100.00 110 100.00 100.00 3.87e-05 . . . . 19822 1 279 no REF NP_001103242 . "insulin precursor [Sus scrofa]" . . . . . 100.00 108 100.00 100.00 5.54e-05 . . . . 19822 1 280 no REF NP_001123565 . "insulin precursor [Canis lupus familiaris]" . . . . . 100.00 110 100.00 100.00 3.91e-05 . . . . 19822 1 281 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 5.75e-05 . . . . 19822 1 282 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 3.87e-05 . . . . 19822 1 283 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 5.54e-05 . . . . 19822 1 284 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 3.91e-05 . . . . 19822 1 285 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 3.68e-05 . . . . 19822 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 . GLY . 19822 1 2 . ILE . 19822 1 3 . VAL . 19822 1 4 . GLU . 19822 1 5 . GLN . 19822 1 6 . CYS . 19822 1 7 . CYS . 19822 1 8 . THR . 19822 1 9 . SER . 19822 1 10 . ILE . 19822 1 11 . CYS . 19822 1 12 . SER . 19822 1 13 . LEU . 19822 1 14 . TYR . 19822 1 15 . GLN . 19822 1 16 . LEU . 19822 1 17 . GLU . 19822 1 18 . ASN . 19822 1 19 . TYR . 19822 1 20 . CYS . 19822 1 21 . ASN . 19822 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 . GLY 1 1 19822 1 . ILE 2 2 19822 1 . VAL 3 3 19822 1 . GLU 4 4 19822 1 . GLN 5 5 19822 1 . CYS 6 6 19822 1 . CYS 7 7 19822 1 . THR 8 8 19822 1 . SER 9 9 19822 1 . ILE 10 10 19822 1 . CYS 11 11 19822 1 . SER 12 12 19822 1 . LEU 13 13 19822 1 . TYR 14 14 19822 1 . GLN 15 15 19822 1 . LEU 16 16 19822 1 . GLU 17 17 19822 1 . ASN 18 18 19822 1 . TYR 19 19 19822 1 . CYS 20 20 19822 1 . ASN 21 21 19822 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 19822 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FVNQHLCGSDLVEALYLVCG ERGFXYTKPT ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3958.224 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 PDB 2MLI . "Nmr Structure Of B25-(alpha, Beta)-dehydro-phenylalanine Insulin" . . . . . 100.00 30 100.00 100.00 6.34e-12 . . . . 19822 2 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 22 PHE . 19822 2 2 23 VAL . 19822 2 3 24 ASN . 19822 2 4 25 GLN . 19822 2 5 26 HIS . 19822 2 6 27 LEU . 19822 2 7 28 CYS . 19822 2 8 29 GLY . 19822 2 9 30 SER . 19822 2 10 31 ASP . 19822 2 11 32 LEU . 19822 2 12 33 VAL . 19822 2 13 34 GLU . 19822 2 14 35 ALA . 19822 2 15 36 LEU . 19822 2 16 37 TYR . 19822 2 17 38 LEU . 19822 2 18 39 VAL . 19822 2 19 40 CYS . 19822 2 20 41 GLY . 19822 2 21 42 GLU . 19822 2 22 43 ARG . 19822 2 23 44 GLY . 19822 2 24 45 PHE . 19822 2 25 46 DHE . 19822 2 26 47 TYR . 19822 2 27 48 THR . 19822 2 28 49 LYS . 19822 2 29 50 PRO . 19822 2 30 51 THR . 19822 2 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 19822 2 . VAL 2 2 19822 2 . ASN 3 3 19822 2 . GLN 4 4 19822 2 . HIS 5 5 19822 2 . LEU 6 6 19822 2 . CYS 7 7 19822 2 . GLY 8 8 19822 2 . SER 9 9 19822 2 . ASP 10 10 19822 2 . LEU 11 11 19822 2 . VAL 12 12 19822 2 . GLU 13 13 19822 2 . ALA 14 14 19822 2 . LEU 15 15 19822 2 . TYR 16 16 19822 2 . LEU 17 17 19822 2 . VAL 18 18 19822 2 . CYS 19 19 19822 2 . GLY 20 20 19822 2 . GLU 21 21 19822 2 . ARG 22 22 19822 2 . GLY 23 23 19822 2 . PHE 24 24 19822 2 . DHE 25 25 19822 2 . TYR 26 26 19822 2 . THR 27 27 19822 2 . LYS 28 28 19822 2 . PRO 29 29 19822 2 . THR 30 30 19822 2 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 19822 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19822 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 19822 _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 $entity_1 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . . . . . . . . . . . pPICZalpha . . . . . . 19822 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DHE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHE _Chem_comp.Entry_ID 19822 _Chem_comp.ID DHE _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME D' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DHE _Chem_comp.PDB_code DHE _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DHE _Chem_comp.Number_atoms_all 81 _Chem_comp.Number_atoms_nh 49 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/t33-,34-;/m1./s1/fC34H32N4O10.Fe/h39,41,43,45H;/q-2;m/b19-9-,20-11-,21-10-,22-10-,23-9-,24-12-,25-11-,26-12-;/rC34H32FeN4O10/c1-15-17(5-7-27(40)41)21-10-22-18(6-8-28(42)43)16(2)20-11-25-33(3,13-29(44)45)32(49)24-12-26-34(4,14-30(46)47)31(48)23-9-19(15)36(21)35(37(20)22,38(23)26)39(24)25/h9-12H,5-8,13-14H2,1-4H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t33-,34-/m1/s1/f/h40,42,44,46H _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O10' _Chem_comp.Formula_weight 712.484 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1AOF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7[C@@](C6=O)(C)CC(=O)O)C(=O)[C@](C8=C2)(C)CC(=O)O)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19822 DHE Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(C6=O)(C)CC(=O)O)C(=O)C(C8=C2)(C)CC(=O)O)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 19822 DHE Cc1c(CCC(O)=O)c2=Cc3n4[Fe]5|6|N7=C(C=c1n25)C(=O)[C](C)(CC(O)=O)C7=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C8=O SMILES CACTVS 3.341 19822 DHE Cc1c(CCC(O)=O)c2=Cc3n4[Fe]5|6|N7=C(C=c1n25)C(=O)[C@](C)(CC(O)=O)C7=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O)=O)C8=O SMILES_CANONICAL CACTVS 3.341 19822 DHE InChI=1/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/t33-,34-;/m1./s1/fC34H32N4O10.Fe/h39,41,43,45H;/q-2;m/b19-9-,20-11-,21-10-,22-10-,23-9-,24-12-,25-11-,26-12-;/rC34H32FeN4O10/c1-15-17(5-7-27(40)41)21-10-22-18(6-8-28(42)43)16(2)20-11-25-33(3,13-29(44)45)32(49)24-12-26-34(4,14-30(46)47)31(48)23-9-19(15)36(21)35(37(20)22,38(23)26)39(24)25/h9-12H,5-8,13-14H2,1-4H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t33-,34-/m1/s1/f/h40,42,44,46H InChI InChI 1.02b 19822 DHE XLQCGNUTSJTZNF-SOFPVUHFDM InChIKey InChI 1.02b 19822 DHE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE FE FE FE . FE . . N 0 . . . 0 no no . . . . -0.577 . 15.488 . 82.469 . . . . 1 . 19822 DHE CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . -3.326 . 13.900 . 81.157 . . . . 2 . 19822 DHE CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 1.013 . 15.266 . 79.468 . . . . 3 . 19822 DHE CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.915 . 17.417 . 83.674 . . . . 4 . 19822 DHE CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . -1.860 . 15.101 . 85.625 . . . . 5 . 19822 DHE NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . -1.122 . 14.814 . 80.580 . . . . 6 . 19822 DHE C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . -2.292 . 14.142 . 80.266 . . . . 7 . 19822 DHE C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . -2.218 . 13.745 . 78.907 . . . . 8 . 19822 DHE C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . -0.982 . 14.115 . 78.429 . . . . 9 . 19822 DHE C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . -0.282 . 14.761 . 79.491 . . . . 10 . 19822 DHE CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . -0.402 . 13.894 . 77.066 . . . . 11 . 19822 DHE CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . -3.304 . 13.003 . 78.180 . . . . 12 . 19822 DHE CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . -3.257 . 11.572 . 78.462 . . . . 13 . 19822 DHE CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . -4.184 . 10.686 . 77.759 . . . . 14 . 19822 DHE O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . -4.921 . 11.146 . 76.874 . . . . 15 . 19822 DHE O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . -4.194 . 9.494 . 78.076 . . . . 16 . 19822 DHE NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 1.187 . 16.261 . 81.702 . . . . 17 . 19822 DHE C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 1.592 . 16.076 . 80.409 . . . . 18 . 19822 DHE C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 2.790 . 16.916 . 80.145 . . . . 19 . 19822 DHE OMB OMB OMB OMB . O . . N 0 . . . 1 no no . . . . 3.507 . 16.893 . 79.168 . . . . 20 . 19822 DHE C3B C3B C3B C3B . C . . R 0 . . . 1 no no . . . . 2.948 . 17.832 . 81.355 . . . . 21 . 19822 DHE CGB CGB CGB CGB . C . . N 0 . . . 1 no no . . . . 2.353 . 19.263 . 80.930 . . . . 22 . 19822 DHE CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 4.351 . 17.990 . 81.821 . . . . 23 . 19822 DHE CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 5.082 . 16.750 . 82.119 . . . . 24 . 19822 DHE O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 6.309 . 16.818 . 82.327 . . . . 25 . 19822 DHE O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 4.462 . 15.668 . 82.156 . . . . 26 . 19822 DHE C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 1.988 . 17.158 . 82.324 . . . . 27 . 19822 DHE NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . -0.058 . 16.147 . 84.363 . . . . 28 . 19822 DHE C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.013 . 16.968 . 84.597 . . . . 29 . 19822 DHE C2C C2C C2C C2C . C . . N 0 . . . 1 no no . . . . 1.073 . 17.313 . 86.036 . . . . 30 . 19822 DHE OMC OMC OMC OMC . O . . N 0 . . . 1 no no . . . . 1.903 . 17.996 . 86.588 . . . . 31 . 19822 DHE C3C C3C C3C C3C . C . . R 0 . . . 1 no no . . . . -0.117 . 16.662 . 86.704 . . . . 32 . 19822 DHE CGC CGC CGC CGC . C . . N 0 . . . 1 no no . . . . -1.095 . 17.865 . 87.153 . . . . 33 . 19822 DHE CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.263 . 15.841 . 87.881 . . . . 34 . 19822 DHE CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 1.076 . 14.645 . 87.588 . . . . 35 . 19822 DHE O1C O1C O1C O1C . O . . N 0 . . . 1 no no . . . . 0.733 . 13.551 . 88.079 . . . . 36 . 19822 DHE O2C O2C O2C O2C . O . . N 0 . . . 1 no no . . . . 2.085 . 14.759 . 86.872 . . . . 37 . 19822 DHE C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . -0.737 . 15.906 . 85.526 . . . . 38 . 19822 DHE ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . -2.324 . 14.659 . 83.251 . . . . 39 . 19822 DHE C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . -2.662 . 14.622 . 84.584 . . . . 40 . 19822 DHE C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . -3.968 . 14.031 . 84.688 . . . . 41 . 19822 DHE C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . -4.403 . 13.762 . 83.412 . . . . 42 . 19822 DHE C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . -3.354 . 14.093 . 82.517 . . . . 43 . 19822 DHE CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . -4.671 . 13.799 . 85.996 . . . . 44 . 19822 DHE CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . -5.699 . 13.225 . 82.983 . . . . 45 . 19822 DHE CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . -6.848 . 13.579 . 83.416 . . . . 46 . 19822 DHE CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . -8.123 . 13.052 . 82.945 . . . . 47 . 19822 DHE O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . -9.125 . 13.193 . 83.665 . . . . 48 . 19822 DHE O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -8.156 . 12.477 . 81.841 . . . . 49 . 19822 DHE HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . -4.256 . 13.497 . 80.723 . . . . 50 . 19822 DHE HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 1.650 . 14.994 . 78.609 . . . . 51 . 19822 DHE HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 2.696 . 18.084 . 84.076 . . . . 52 . 19822 DHE HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . -2.148 . 14.808 . 86.648 . . . . 53 . 19822 DHE HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 0.599 . 14.193 . 76.678 . . . . 54 . 19822 DHE HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . -0.475 . 12.796 . 76.885 . . . . 55 . 19822 DHE HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . -1.140 . 14.330 . 76.353 . . . . 56 . 19822 DHE HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . -4.309 . 13.429 . 78.404 . . . . 57 . 19822 DHE HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . -3.271 . 13.203 . 77.083 . . . . 58 . 19822 DHE HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . -2.216 . 11.206 . 78.300 . . . . 59 . 19822 DHE HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . -3.372 . 11.416 . 79.560 . . . . 60 . 19822 DHE H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . -4.796 . 8.918 . 77.619 . . . . 61 . 19822 DHE HGB1 HGB1 HGB1 1HGB . H . . N 0 . . . 0 no no . . . . 2.468 . 19.932 . 81.814 . . . . 62 . 19822 DHE HGB2 HGB2 HGB2 2HGB . H . . N 0 . . . 0 no no . . . . 2.815 . 19.674 . 80.002 . . . . 63 . 19822 DHE HGB3 HGB3 HGB3 3HGB . H . . N 0 . . . 0 no no . . . . 1.305 . 19.209 . 80.551 . . . . 64 . 19822 DHE HAB1 HAB1 HAB1 1HAB . H . . N 0 . . . 0 no no . . . . 4.926 . 18.598 . 81.084 . . . . 65 . 19822 DHE HAB2 HAB2 HAB2 2HAB . H . . N 0 . . . 0 no no . . . . 4.379 . 18.665 . 82.707 . . . . 66 . 19822 DHE H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . 4.934 . 14.866 . 82.348 . . . . 67 . 19822 DHE HGC1 HGC1 HGC1 1HGC . H . . N 0 . . . 0 no no . . . . -1.972 . 17.384 . 87.645 . . . . 68 . 19822 DHE HGC2 HGC2 HGC2 2HGC . H . . N 0 . . . 0 no no . . . . -0.593 . 18.630 . 87.789 . . . . 69 . 19822 DHE HGC3 HGC3 HGC3 3HGC . H . . N 0 . . . 0 no no . . . . -1.374 . 18.545 . 86.315 . . . . 70 . 19822 DHE HAC1 HAC1 HAC1 1HAC . H . . N 0 . . . 0 no no . . . . 0.778 . 16.476 . 88.638 . . . . 71 . 19822 DHE HAC2 HAC2 HAC2 2HAC . H . . N 0 . . . 0 no no . . . . -0.648 . 15.551 . 88.453 . . . . 72 . 19822 DHE H2C H2C H2C H2C . H . . N 0 . . . 1 no no . . . . 2.608 . 13.989 . 86.683 . . . . 73 . 19822 DHE HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . -5.684 . 13.340 . 86.076 . . . . 74 . 19822 DHE HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . -3.984 . 13.199 . 86.638 . . . . 75 . 19822 DHE HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . -4.707 . 14.777 . 86.529 . . . . 76 . 19822 DHE HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . -5.733 . 13.341 . 81.874 . . . . 77 . 19822 DHE HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . -5.640 . 12.120 . 83.121 . . . . 78 . 19822 DHE HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . -6.831 . 13.434 . 84.521 . . . . 79 . 19822 DHE HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . -6.901 . 14.687 . 83.310 . . . . 80 . 19822 DHE H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -8.986 . 12.133 . 81.534 . . . . 81 . 19822 DHE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 19822 DHE 2 . SING FE NB no N 2 . 19822 DHE 3 . SING FE NC no N 3 . 19822 DHE 4 . SING FE ND no N 4 . 19822 DHE 5 . DOUB CHA C1A yes N 5 . 19822 DHE 6 . SING CHA C4D yes N 6 . 19822 DHE 7 . SING CHA HHA no N 7 . 19822 DHE 8 . DOUB CHB C4A yes N 8 . 19822 DHE 9 . SING CHB C1B yes N 9 . 19822 DHE 10 . SING CHB HHB no N 10 . 19822 DHE 11 . DOUB CHC C4B yes N 11 . 19822 DHE 12 . SING CHC C1C yes N 12 . 19822 DHE 13 . SING CHC HHC no N 13 . 19822 DHE 14 . DOUB CHD C4C yes N 14 . 19822 DHE 15 . SING CHD C1D yes N 15 . 19822 DHE 16 . SING CHD HHD no N 16 . 19822 DHE 17 . SING NA C1A yes N 17 . 19822 DHE 18 . SING NA C4A yes N 18 . 19822 DHE 19 . SING C1A C2A yes N 19 . 19822 DHE 20 . DOUB C2A C3A yes N 20 . 19822 DHE 21 . SING C2A CAA no N 21 . 19822 DHE 22 . SING C3A C4A yes N 22 . 19822 DHE 23 . SING C3A CMA no N 23 . 19822 DHE 24 . SING CMA HMA1 no N 24 . 19822 DHE 25 . SING CMA HMA2 no N 25 . 19822 DHE 26 . SING CMA HMA3 no N 26 . 19822 DHE 27 . SING CAA CBA no N 27 . 19822 DHE 28 . SING CAA HAA1 no N 28 . 19822 DHE 29 . SING CAA HAA2 no N 29 . 19822 DHE 30 . SING CBA CGA no N 30 . 19822 DHE 31 . SING CBA HBA1 no N 31 . 19822 DHE 32 . SING CBA HBA2 no N 32 . 19822 DHE 33 . DOUB CGA O1A no N 33 . 19822 DHE 34 . SING CGA O2A no N 34 . 19822 DHE 35 . SING O2A H2A no N 35 . 19822 DHE 36 . DOUB NB C1B yes N 36 . 19822 DHE 37 . SING NB C4B yes N 37 . 19822 DHE 38 . SING C1B C2B no N 38 . 19822 DHE 39 . DOUB C2B OMB no N 39 . 19822 DHE 40 . SING C2B C3B no N 40 . 19822 DHE 41 . SING C3B CGB no N 41 . 19822 DHE 42 . SING C3B CAB no N 42 . 19822 DHE 43 . SING C3B C4B no N 43 . 19822 DHE 44 . SING CGB HGB1 no N 44 . 19822 DHE 45 . SING CGB HGB2 no N 45 . 19822 DHE 46 . SING CGB HGB3 no N 46 . 19822 DHE 47 . SING CAB CBB no N 47 . 19822 DHE 48 . SING CAB HAB1 no N 48 . 19822 DHE 49 . SING CAB HAB2 no N 49 . 19822 DHE 50 . DOUB CBB O1B no N 50 . 19822 DHE 51 . SING CBB O2B no N 51 . 19822 DHE 52 . SING O2B H2B no N 52 . 19822 DHE 53 . DOUB NC C1C yes N 53 . 19822 DHE 54 . SING NC C4C yes N 54 . 19822 DHE 55 . SING C1C C2C no N 55 . 19822 DHE 56 . DOUB C2C OMC no N 56 . 19822 DHE 57 . SING C2C C3C no N 57 . 19822 DHE 58 . SING C3C CGC no N 58 . 19822 DHE 59 . SING C3C CAC no N 59 . 19822 DHE 60 . SING C3C C4C no N 60 . 19822 DHE 61 . SING CGC HGC1 no N 61 . 19822 DHE 62 . SING CGC HGC2 no N 62 . 19822 DHE 63 . SING CGC HGC3 no N 63 . 19822 DHE 64 . SING CAC CBC no N 64 . 19822 DHE 65 . SING CAC HAC1 no N 65 . 19822 DHE 66 . SING CAC HAC2 no N 66 . 19822 DHE 67 . DOUB CBC O1C no N 67 . 19822 DHE 68 . SING CBC O2C no N 68 . 19822 DHE 69 . SING O2C H2C no N 69 . 19822 DHE 70 . SING ND C1D yes N 70 . 19822 DHE 71 . SING ND C4D yes N 71 . 19822 DHE 72 . DOUB C1D C2D yes N 72 . 19822 DHE 73 . SING C2D C3D yes N 73 . 19822 DHE 74 . SING C2D CMD no N 74 . 19822 DHE 75 . DOUB C3D C4D yes N 75 . 19822 DHE 76 . SING C3D CAD no N 76 . 19822 DHE 77 . SING CMD HMD1 no N 77 . 19822 DHE 78 . SING CMD HMD2 no N 78 . 19822 DHE 79 . SING CMD HMD3 no N 79 . 19822 DHE 80 . SING CAD CBD no N 80 . 19822 DHE 81 . SING CAD HAD1 no N 81 . 19822 DHE 82 . SING CAD HAD2 no N 82 . 19822 DHE 83 . SING CBD CGD no N 83 . 19822 DHE 84 . SING CBD HBD1 no N 84 . 19822 DHE 85 . SING CBD HBD2 no N 85 . 19822 DHE 86 . DOUB CGD O1D no N 86 . 19822 DHE 87 . SING CGD O2D no N 87 . 19822 DHE 88 . SING O2D H2D no N 88 . 19822 DHE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19822 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 19822 1 2 entity_2 '[U-13C; U-15N]' . . 2 $entity_2 . . 0.5 . . mM . . . . 19822 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19822 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19822 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19822 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 19822 2 2 entity_2 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 19822 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19822 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19822 2 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 19822 _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 'ionic strength' 0.01 . M 19822 1 pH 7 . pH 19822 1 pressure 1 . atm 19822 1 temperature 298 . K 19822 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19822 _Sample_condition_list.ID 2 _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 'ionic strength' 0.01 . M 19822 2 pH 7 . pH 19822 2 temperature 298 . K 19822 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19822 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19822 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19822 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 19822 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 19822 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19822 2 'data analysis' 19822 2 'peak picking' 19822 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19822 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19822 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19822 3 'structure solution' 19822 3 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 19822 _Software.ID 4 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19822 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19822 4 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 19822 _Software.ID 5 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 19822 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19822 5 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 19822 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19822 _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 . 700 . . . 19822 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 19822 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 8 '4D 13C, 13C-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 9 '4D 15N, 13C-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 1 11 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19822 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 19822 _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 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19822 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 19822 _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-15N HSQC' 1 $sample_1 . 19822 1 2 '2D 1H-13C HSQC' 1 $sample_1 . 19822 1 3 '3D HNCACB' 1 $sample_1 . 19822 1 4 '3D CBCA(CO)NH' 1 $sample_1 . 19822 1 5 '3D HCCH-TOCSY' 1 $sample_1 . 19822 1 6 '3D 1H-13C NOESY' 1 $sample_1 . 19822 1 7 '3D C(CO)NH' 1 $sample_1 . 19822 1 8 '4D 13C, 13C-NOESY' 1 $sample_1 . 19822 1 9 '4D 15N, 13C-NOESY' 1 $sample_1 . 19822 1 10 '2D 1H-1H NOESY' 2 $sample_2 . 19822 1 11 '2D 1H-1H TOCSY' 2 $sample_2 . 19822 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 GLY HA2 H 1 3.9150 . . . . . . . 1 GLY HA2 . 19822 1 2 . 1 1 1 1 GLY HA3 H 1 3.9680 . . . . . . . 1 GLY HA3 . 19822 1 3 . 1 1 1 1 GLY CA C 13 43.5200 . . . . . . . 1 GLY CA . 19822 1 4 . 1 1 2 2 ILE H H 1 7.0800 . . . . . . . 2 ILE HN . 19822 1 5 . 1 1 2 2 ILE HA H 1 3.8200 . . . . . . . 2 ILE HA . 19822 1 6 . 1 1 2 2 ILE HG12 H 1 1.1200 . . . . . . . 2 ILE HG12 . 19822 1 7 . 1 1 2 2 ILE HG13 H 1 0.7800 . . . . . . . 2 ILE HG13 . 19822 1 8 . 1 1 2 2 ILE HG21 H 1 0.6150 . . . . . . . 2 ILE HG2 . 19822 1 9 . 1 1 2 2 ILE HG22 H 1 0.6150 . . . . . . . 2 ILE HG2 . 19822 1 10 . 1 1 2 2 ILE HG23 H 1 0.6150 . . . . . . . 2 ILE HG2 . 19822 1 11 . 1 1 2 2 ILE HD11 H 1 0.4850 . . . . . . . 2 ILE HD1 . 19822 1 12 . 1 1 2 2 ILE HD12 H 1 0.4850 . . . . . . . 2 ILE HD1 . 19822 1 13 . 1 1 2 2 ILE HD13 H 1 0.4850 . . . . . . . 2 ILE HD1 . 19822 1 14 . 1 1 2 2 ILE CA C 13 63.4300 . . . . . . . 2 ILE CA . 19822 1 15 . 1 1 2 2 ILE CB C 13 37.7700 . . . . . . . 2 ILE CB . 19822 1 16 . 1 1 2 2 ILE CG1 C 13 28.3400 . . . . . . . 2 ILE CG1 . 19822 1 17 . 1 1 2 2 ILE CG2 C 13 16.6800 . . . . . . . 2 ILE CG2 . 19822 1 18 . 1 1 2 2 ILE CD1 C 13 14.6600 . . . . . . . 2 ILE CD1 . 19822 1 19 . 1 1 3 3 VAL H H 1 8.1900 . . . . . . . 3 VAL HN . 19822 1 20 . 1 1 3 3 VAL HA H 1 3.5400 . . . . . . . 3 VAL HA . 19822 1 21 . 1 1 3 3 VAL HB H 1 1.8800 . . . . . . . 3 VAL HB . 19822 1 22 . 1 1 3 3 VAL HG11 H 1 0.8000 . . . . . . . 3 VAL HG1 . 19822 1 23 . 1 1 3 3 VAL HG12 H 1 0.8000 . . . . . . . 3 VAL HG1 . 19822 1 24 . 1 1 3 3 VAL HG13 H 1 0.8000 . . . . . . . 3 VAL HG1 . 19822 1 25 . 1 1 3 3 VAL HG21 H 1 0.8500 . . . . . . . 3 VAL HG2 . 19822 1 26 . 1 1 3 3 VAL HG22 H 1 0.8500 . . . . . . . 3 VAL HG2 . 19822 1 27 . 1 1 3 3 VAL HG23 H 1 0.8500 . . . . . . . 3 VAL HG2 . 19822 1 28 . 1 1 3 3 VAL CB C 13 31.4200 . . . . . . . 3 VAL CB . 19822 1 29 . 1 1 3 3 VAL CG1 C 13 21.1600 . . . . . . . 3 VAL CG1 . 19822 1 30 . 1 1 3 3 VAL CG2 C 13 22.4800 . . . . . . . 3 VAL CG2 . 19822 1 31 . 1 1 3 3 VAL N N 15 122.9800 . . . . . . . 3 VAL N . 19822 1 32 . 1 1 4 4 GLU H H 1 8.3500 . . . . . . . 4 GLU HN . 19822 1 33 . 1 1 4 4 GLU HA H 1 4.0400 . . . . . . . 4 GLU HA . 19822 1 34 . 1 1 4 4 GLU HB2 H 1 2.1100 . . . . . . . 4 GLU HB2 . 19822 1 35 . 1 1 4 4 GLU HG2 H 1 2.4300 . . . . . . . 4 GLU HG2 . 19822 1 36 . 1 1 4 4 GLU HG3 H 1 2.2700 . . . . . . . 4 GLU HG3 . 19822 1 37 . 1 1 4 4 GLU CB C 13 29.0000 . . . . . . . 4 GLU CB . 19822 1 38 . 1 1 4 4 GLU CG C 13 36.5400 . . . . . . . 4 GLU CG . 19822 1 39 . 1 1 4 4 GLU N N 15 121.7100 . . . . . . . 4 GLU N . 19822 1 40 . 1 1 5 5 GLN H H 1 8.2600 . . . . . . . 5 GLN HN . 19822 1 41 . 1 1 5 5 GLN HA H 1 3.9900 . . . . . . . 5 GLN HA . 19822 1 42 . 1 1 5 5 GLN HB2 H 1 1.9900 . . . . . . . 5 GLN HB2 . 19822 1 43 . 1 1 5 5 GLN HB3 H 1 2.2600 . . . . . . . 5 GLN HB3 . 19822 1 44 . 1 1 5 5 GLN HG2 H 1 2.3400 . . . . . . . 5 GLN HG2 . 19822 1 45 . 1 1 5 5 GLN HG3 H 1 2.4300 . . . . . . . 5 GLN HG3 . 19822 1 46 . 1 1 5 5 GLN HE21 H 1 7.4700 . . . . . . . 5 GLN HE21 . 19822 1 47 . 1 1 5 5 GLN HE22 H 1 6.8300 . . . . . . . 5 GLN HE22 . 19822 1 48 . 1 1 5 5 GLN CA C 13 58.3400 . . . . . . . 5 GLN CA . 19822 1 49 . 1 1 5 5 GLN CB C 13 29.4600 . . . . . . . 5 GLN CB . 19822 1 50 . 1 1 5 5 GLN CG C 13 34.1300 . . . . . . . 5 GLN CG . 19822 1 51 . 1 1 5 5 GLN N N 15 110.8700 . . . . . . . 5 GLN N . 19822 1 52 . 1 1 5 5 GLN NE2 N 15 112.0700 . . . . . . . 5 GLN NE2 . 19822 1 53 . 1 1 6 6 CYS HB2 H 1 2.9700 . . . . . . . 6 CYS HB . 19822 1 54 . 1 1 6 6 CYS HB3 H 1 2.9700 . . . . . . . 6 CYS HB . 19822 1 55 . 1 1 6 6 CYS CB C 13 39.400 . . . . . . . 6 CYS CB . 19822 1 56 . 1 1 7 7 CYS H H 1 8.1600 . . . . . . . 7 CYS HN . 19822 1 57 . 1 1 7 7 CYS HA H 1 4.8400 . . . . . . . 7 CYS HA . 19822 1 58 . 1 1 7 7 CYS HB2 H 1 3.2800 . . . . . . . 7 CYS HB2 . 19822 1 59 . 1 1 7 7 CYS HB3 H 1 3.7200 . . . . . . . 7 CYS HB3 . 19822 1 60 . 1 1 7 7 CYS CA C 13 56.9700 . . . . . . . 7 CYS CA . 19822 1 61 . 1 1 7 7 CYS CB C 13 38.8100 . . . . . . . 7 CYS CB . 19822 1 62 . 1 1 7 7 CYS N N 15 118.5900 . . . . . . . 7 CYS N . 19822 1 63 . 1 1 8 8 THR H H 1 8.2300 . . . . . . . 8 THR HN . 19822 1 64 . 1 1 8 8 THR HA H 1 3.9800 . . . . . . . 8 THR HA . 19822 1 65 . 1 1 8 8 THR HB H 1 4.3700 . . . . . . . 8 THR HB . 19822 1 66 . 1 1 8 8 THR HG21 H 1 1.1900 . . . . . . . 8 THR HG2 . 19822 1 67 . 1 1 8 8 THR HG22 H 1 1.1900 . . . . . . . 8 THR HG2 . 19822 1 68 . 1 1 8 8 THR HG23 H 1 1.1900 . . . . . . . 8 THR HG2 . 19822 1 69 . 1 1 8 8 THR CA C 13 64.4800 . . . . . . . 8 THR CA . 19822 1 70 . 1 1 8 8 THR CB C 13 68.6000 . . . . . . . 8 THR CB . 19822 1 71 . 1 1 8 8 THR CG2 C 13 22.3000 . . . . . . . 8 THR CG2 . 19822 1 72 . 1 1 9 9 SER H H 1 7.3200 . . . . . . . 9 SER HN . 19822 1 73 . 1 1 9 9 SER HA H 1 4.7060 . . . . . . . 9 SER HA . 19822 1 74 . 1 1 9 9 SER HB2 H 1 3.8010 . . . . . . . 9 SER HB2 . 19822 1 75 . 1 1 9 9 SER HB3 H 1 3.9480 . . . . . . . 9 SER HB3 . 19822 1 76 . 1 1 9 9 SER CA C 13 56.4800 . . . . . . . 9 SER CA . 19822 1 77 . 1 1 9 9 SER CB C 13 64.5900 . . . . . . . 9 SER CB . 19822 1 78 . 1 1 10 10 ILE H H 1 7.8100 . . . . . . . 10 ILE HN . 19822 1 79 . 1 1 10 10 ILE HA H 1 4.2500 . . . . . . . 10 ILE HA . 19822 1 80 . 1 1 10 10 ILE HB H 1 1.4800 . . . . . . . 10 ILE HB . 19822 1 81 . 1 1 10 10 ILE HG12 H 1 0.9700 . . . . . . . 10 ILE HG12 . 19822 1 82 . 1 1 10 10 ILE HG13 H 1 0.2900 . . . . . . . 10 ILE HG13 . 19822 1 83 . 1 1 10 10 ILE HG21 H 1 0.5900 . . . . . . . 10 ILE HG2 . 19822 1 84 . 1 1 10 10 ILE HG22 H 1 0.5900 . . . . . . . 10 ILE HG2 . 19822 1 85 . 1 1 10 10 ILE HG23 H 1 0.5900 . . . . . . . 10 ILE HG2 . 19822 1 86 . 1 1 10 10 ILE HD11 H 1 0.4100 . . . . . . . 10 ILE HD1 . 19822 1 87 . 1 1 10 10 ILE HD12 H 1 0.4100 . . . . . . . 10 ILE HD1 . 19822 1 88 . 1 1 10 10 ILE HD13 H 1 0.4100 . . . . . . . 10 ILE HD1 . 19822 1 89 . 1 1 10 10 ILE CA C 13 60.1800 . . . . . . . 10 ILE CA . 19822 1 90 . 1 1 10 10 ILE CB C 13 38.9000 . . . . . . . 10 ILE CB . 19822 1 91 . 1 1 10 10 ILE CG1 C 13 27.1800 . . . . . . . 10 ILE CG1 . 19822 1 92 . 1 1 10 10 ILE CG2 C 13 17.2800 . . . . . . . 10 ILE CG2 . 19822 1 93 . 1 1 10 10 ILE CD1 C 13 12.4600 . . . . . . . 10 ILE CD1 . 19822 1 94 . 1 1 10 10 ILE N N 15 117.5500 . . . . . . . 10 ILE N . 19822 1 95 . 1 1 11 11 CYS H H 1 9.9200 . . . . . . . 11 CYS HN . 19822 1 96 . 1 1 12 12 SER HA H 1 4.5600 . . . . . . . 12 SER HA . 19822 1 97 . 1 1 12 12 SER HB2 H 1 3.9300 . . . . . . . 12 SER HB2 . 19822 1 98 . 1 1 12 12 SER HB3 H 1 4.1800 . . . . . . . 12 SER HB3 . 19822 1 99 . 1 1 12 12 SER CA C 13 56.6100 . . . . . . . 12 SER CA . 19822 1 100 . 1 1 12 12 SER CB C 13 65.7500 . . . . . . . 12 SER CB . 19822 1 101 . 1 1 13 13 LEU H H 1 8.6500 . . . . . . . 13 LEU HN . 19822 1 102 . 1 1 13 13 LEU HA H 1 3.7900 . . . . . . . 13 LEU HA . 19822 1 103 . 1 1 13 13 LEU HB2 H 1 1.3300 . . . . . . . 13 LEU HB2 . 19822 1 104 . 1 1 13 13 LEU HB3 H 1 1.4400 . . . . . . . 13 LEU HB3 . 19822 1 105 . 1 1 13 13 LEU HG H 1 1.4400 . . . . . . . 13 LEU HG . 19822 1 106 . 1 1 13 13 LEU HD11 H 1 0.8000 . . . . . . . 13 LEU HD1 . 19822 1 107 . 1 1 13 13 LEU HD12 H 1 0.8000 . . . . . . . 13 LEU HD1 . 19822 1 108 . 1 1 13 13 LEU HD13 H 1 0.8000 . . . . . . . 13 LEU HD1 . 19822 1 109 . 1 1 13 13 LEU HD21 H 1 0.7600 . . . . . . . 13 LEU HD2 . 19822 1 110 . 1 1 13 13 LEU HD22 H 1 0.7600 . . . . . . . 13 LEU HD2 . 19822 1 111 . 1 1 13 13 LEU HD23 H 1 0.7600 . . . . . . . 13 LEU HD2 . 19822 1 112 . 1 1 13 13 LEU CA C 13 58.4800 . . . . . . . 13 LEU CA . 19822 1 113 . 1 1 13 13 LEU CB C 13 41.1700 . . . . . . . 13 LEU CB . 19822 1 114 . 1 1 13 13 LEU CG C 13 26.9700 . . . . . . . 13 LEU CG . 19822 1 115 . 1 1 13 13 LEU CD1 C 13 24.4700 . . . . . . . 13 LEU CD1 . 19822 1 116 . 1 1 13 13 LEU CD2 C 13 24.4200 . . . . . . . 13 LEU CD2 . 19822 1 117 . 1 1 13 13 LEU N N 15 121.9300 . . . . . . . 13 LEU N . 19822 1 118 . 1 1 14 14 TYR H H 1 7.6000 . . . . . . . 14 TYR HN . 19822 1 119 . 1 1 14 14 TYR HA H 1 4.2500 . . . . . . . 14 TYR HA . 19822 1 120 . 1 1 14 14 TYR HB2 H 1 2.9100 . . . . . . . 14 TYR HB2 . 19822 1 121 . 1 1 14 14 TYR HB3 H 1 2.9700 . . . . . . . 14 TYR HB3 . 19822 1 122 . 1 1 14 14 TYR HD1 H 1 7.0400 . . . . . . . 14 TYR HD1 . 19822 1 123 . 1 1 14 14 TYR HD2 H 1 7.0400 . . . . . . . 14 TYR HD2 . 19822 1 124 . 1 1 14 14 TYR HE1 H 1 6.7760 . . . . . . . 14 TYR HE1 . 19822 1 125 . 1 1 14 14 TYR HE2 H 1 6.7760 . . . . . . . 14 TYR HE2 . 19822 1 126 . 1 1 14 14 TYR CA C 13 60.0400 . . . . . . . 14 TYR CA . 19822 1 127 . 1 1 14 14 TYR CB C 13 37.7300 . . . . . . . 14 TYR CB . 19822 1 128 . 1 1 14 14 TYR CD1 C 13 133.0600 . . . . . . . 14 TYR CD1 . 19822 1 129 . 1 1 14 14 TYR CD2 C 13 133.0600 . . . . . . . 14 TYR CD2 . 19822 1 130 . 1 1 14 14 TYR CE1 C 13 118.3300 . . . . . . . 14 TYR CE1 . 19822 1 131 . 1 1 14 14 TYR CE2 C 13 118.3300 . . . . . . . 14 TYR CE2 . 19822 1 132 . 1 1 14 14 TYR N N 15 115.9300 . . . . . . . 14 TYR N . 19822 1 133 . 1 1 15 15 GLN H H 1 7.4300 . . . . . . . 15 GLN HN . 19822 1 134 . 1 1 15 15 GLN HA H 1 3.8700 . . . . . . . 15 GLN HA . 19822 1 135 . 1 1 15 15 GLN HB2 H 1 2.2800 . . . . . . . 15 GLN HB2 . 19822 1 136 . 1 1 15 15 GLN HB3 H 1 1.9200 . . . . . . . 15 GLN HB3 . 19822 1 137 . 1 1 15 15 GLN HG2 H 1 2.2000 . . . . . . . 15 GLN HG2 . 19822 1 138 . 1 1 15 15 GLN HG3 H 1 2.3700 . . . . . . . 15 GLN HG3 . 19822 1 139 . 1 1 15 15 GLN HE21 H 1 7.4700 . . . . . . . 15 GLN HE21 . 19822 1 140 . 1 1 15 15 GLN HE22 H 1 6.9200 . . . . . . . 15 GLN HE22 . 19822 1 141 . 1 1 15 15 GLN CA C 13 58.4700 . . . . . . . 15 GLN CA . 19822 1 142 . 1 1 15 15 GLN CB C 13 29.2800 . . . . . . . 15 GLN CB . 19822 1 143 . 1 1 15 15 GLN CG C 13 35.3400 . . . . . . . 15 GLN CG . 19822 1 144 . 1 1 15 15 GLN N N 15 118.2600 . . . . . . . 15 GLN N . 19822 1 145 . 1 1 15 15 GLN NE2 N 15 112.0900 . . . . . . . 15 GLN NE2 . 19822 1 146 . 1 1 16 16 LEU H H 1 7.8700 . . . . . . . 16 LEU HN . 19822 1 147 . 1 1 16 16 LEU HA H 1 4.0700 . . . . . . . 16 LEU HA . 19822 1 148 . 1 1 16 16 LEU HB2 H 1 1.4000 . . . . . . . 16 LEU HB2 . 19822 1 149 . 1 1 16 16 LEU HB3 H 1 1.9200 . . . . . . . 16 LEU HB3 . 19822 1 150 . 1 1 16 16 LEU HG H 1 1.6900 . . . . . . . 16 LEU HG . 19822 1 151 . 1 1 16 16 LEU HD11 H 1 0.7160 . . . . . . . 16 LEU HD1 . 19822 1 152 . 1 1 16 16 LEU HD12 H 1 0.7160 . . . . . . . 16 LEU HD1 . 19822 1 153 . 1 1 16 16 LEU HD13 H 1 0.7160 . . . . . . . 16 LEU HD1 . 19822 1 154 . 1 1 16 16 LEU HD21 H 1 0.7300 . . . . . . . 16 LEU HD2 . 19822 1 155 . 1 1 16 16 LEU HD22 H 1 0.7300 . . . . . . . 16 LEU HD2 . 19822 1 156 . 1 1 16 16 LEU HD23 H 1 0.7300 . . . . . . . 16 LEU HD2 . 19822 1 157 . 1 1 16 16 LEU CA C 13 57.9500 . . . . . . . 16 LEU CA . 19822 1 158 . 1 1 16 16 LEU CB C 13 41.9800 . . . . . . . 16 LEU CB . 19822 1 159 . 1 1 16 16 LEU CG C 13 27.0100 . . . . . . . 16 LEU CG . 19822 1 160 . 1 1 16 16 LEU CD1 C 13 24.7200 . . . . . . . 16 LEU CD1 . 19822 1 161 . 1 1 16 16 LEU CD2 C 13 25.9800 . . . . . . . 16 LEU CD2 . 19822 1 162 . 1 1 16 16 LEU N N 15 119.8500 . . . . . . . 16 LEU N . 19822 1 163 . 1 1 17 17 GLU H H 1 8.0500 . . . . . . . 17 GLU HN . 19822 1 164 . 1 1 17 17 GLU HA H 1 4.1100 . . . . . . . 17 GLU HA . 19822 1 165 . 1 1 17 17 GLU HB2 H 1 1.9100 . . . . . . . 17 GLU HB2 . 19822 1 166 . 1 1 17 17 GLU HB3 H 1 1.9700 . . . . . . . 17 GLU HB3 . 19822 1 167 . 1 1 17 17 GLU HG2 H 1 2.1800 . . . . . . . 17 GLU HG2 . 19822 1 168 . 1 1 17 17 GLU HG3 H 1 2.3100 . . . . . . . 17 GLU HG3 . 19822 1 169 . 1 1 17 17 GLU CA C 13 58.2000 . . . . . . . 17 GLU CA . 19822 1 170 . 1 1 17 17 GLU CB C 13 29.3100 . . . . . . . 17 GLU CB . 19822 1 171 . 1 1 17 17 GLU CG C 13 36.5900 . . . . . . . 17 GLU CG . 19822 1 172 . 1 1 17 17 GLU N N 15 116.1600 . . . . . . . 17 GLU N . 19822 1 173 . 1 1 18 18 ASN H H 1 7.2500 . . . . . . . 18 ASN HN . 19822 1 174 . 1 1 18 18 ASN HA H 1 4.4100 . . . . . . . 18 ASN HA . 19822 1 175 . 1 1 18 18 ASN HB2 H 1 2.4600 . . . . . . . 18 ASN HB2 . 19822 1 176 . 1 1 18 18 ASN HB3 H 1 2.5300 . . . . . . . 18 ASN HB3 . 19822 1 177 . 1 1 18 18 ASN HD21 H 1 6.4500 . . . . . . . 18 ASN HD21 . 19822 1 178 . 1 1 18 18 ASN HD22 H 1 7.1400 . . . . . . . 18 ASN HD22 . 19822 1 179 . 1 1 18 18 ASN CA C 13 54.7600 . . . . . . . 18 ASN CA . 19822 1 180 . 1 1 18 18 ASN CB C 13 38.5700 . . . . . . . 18 ASN CB . 19822 1 181 . 1 1 18 18 ASN N N 15 116.1200 . . . . . . . 18 ASN N . 19822 1 182 . 1 1 18 18 ASN ND2 N 15 111.9500 . . . . . . . 18 ASN ND2 . 19822 1 183 . 1 1 19 19 TYR H H 1 7.9500 . . . . . . . 19 TYR HN . 19822 1 184 . 1 1 19 19 TYR HA H 1 4.3300 . . . . . . . 19 TYR HA . 19822 1 185 . 1 1 19 19 TYR HB2 H 1 3.2700 . . . . . . . 19 TYR HB2 . 19822 1 186 . 1 1 19 19 TYR HB3 H 1 2.9600 . . . . . . . 19 TYR HB3 . 19822 1 187 . 1 1 19 19 TYR HD1 H 1 7.260 . . . . . . . 19 TYR HD1 . 19822 1 188 . 1 1 19 19 TYR HD2 H 1 7.260 . . . . . . . 19 TYR HD2 . 19822 1 189 . 1 1 19 19 TYR HE1 H 1 6.70 . . . . . . . 19 TYR HE1 . 19822 1 190 . 1 1 19 19 TYR HE2 H 1 6.70 . . . . . . . 19 TYR HE2 . 19822 1 191 . 1 1 19 19 TYR CA C 13 59.0600 . . . . . . . 19 TYR CA . 19822 1 192 . 1 1 19 19 TYR CB C 13 38.6100 . . . . . . . 19 TYR CB . 19822 1 193 . 1 1 19 19 TYR CD1 C 13 133.4400 . . . . . . . 19 TYR CD1 . 19822 1 194 . 1 1 19 19 TYR CD2 C 13 133.4400 . . . . . . . 19 TYR CD2 . 19822 1 195 . 1 1 19 19 TYR CE1 C 13 118.0100 . . . . . . . 19 TYR CE1 . 19822 1 196 . 1 1 19 19 TYR CE2 C 13 118.0100 . . . . . . . 19 TYR CE2 . 19822 1 197 . 1 1 19 19 TYR N N 15 117.0100 . . . . . . . 19 TYR N . 19822 1 198 . 1 1 20 20 CYS H H 1 7.4000 . . . . . . . 20 CYS HN . 19822 1 199 . 1 1 20 20 CYS HA H 1 5.0600 . . . . . . . 20 CYS HA . 19822 1 200 . 1 1 20 20 CYS HB2 H 1 3.2460 . . . . . . . 20 CYS HB2 . 19822 1 201 . 1 1 20 20 CYS HB3 H 1 2.8100 . . . . . . . 20 CYS HB3 . 19822 1 202 . 1 1 20 20 CYS CA C 13 53.2400 . . . . . . . 20 CYS CA . 19822 1 203 . 1 1 20 20 CYS CB C 13 35.4900 . . . . . . . 20 CYS CB . 19822 1 204 . 1 1 20 20 CYS N N 15 116.9700 . . . . . . . 20 CYS N . 19822 1 205 . 1 1 21 21 ASN H H 1 8.1600 . . . . . . . 21 ASN HN . 19822 1 206 . 1 1 21 21 ASN HA H 1 4.4100 . . . . . . . 21 ASN HA . 19822 1 207 . 1 1 21 21 ASN HB2 H 1 2.7900 . . . . . . . 21 ASN HB2 . 19822 1 208 . 1 1 21 21 ASN HB3 H 1 2.6300 . . . . . . . 21 ASN HB3 . 19822 1 209 . 1 1 21 21 ASN HD21 H 1 6.5800 . . . . . . . 21 ASN HD21 . 19822 1 210 . 1 1 21 21 ASN HD22 H 1 7.3300 . . . . . . . 21 ASN HD22 . 19822 1 211 . 1 1 21 21 ASN CA C 13 55.3200 . . . . . . . 21 ASN CA . 19822 1 212 . 1 1 21 21 ASN CB C 13 38.8000 . . . . . . . 21 ASN CB . 19822 1 213 . 1 1 21 21 ASN N N 15 125.9500 . . . . . . . 21 ASN N . 19822 1 214 . 1 1 21 21 ASN ND2 N 15 111.9600 . . . . . . . 21 ASN ND2 . 19822 1 215 . 2 2 1 1 PHE HA H 1 4.0200 . . . . . . B 22 PHE HA . 19822 1 216 . 2 2 1 1 PHE HB2 H 1 3.0400 . . . . . . B 22 PHE HB2 . 19822 1 217 . 2 2 1 1 PHE HB3 H 1 3.0400 . . . . . . B 22 PHE HB3 . 19822 1 218 . 2 2 1 1 PHE HD1 H 1 7.1400 . . . . . . B 22 PHE HD1 . 19822 1 219 . 2 2 1 1 PHE HD2 H 1 7.1400 . . . . . . B 22 PHE HD2 . 19822 1 220 . 2 2 1 1 PHE HE1 H 1 7.1500 . . . . . . B 22 PHE HE1 . 19822 1 221 . 2 2 1 1 PHE HE2 H 1 7.1500 . . . . . . B 22 PHE HE2 . 19822 1 222 . 2 2 1 1 PHE HZ H 1 7.2200 . . . . . . B 22 PHE HZ . 19822 1 223 . 2 2 1 1 PHE CA C 13 57.4400 . . . . . . B 22 PHE CA . 19822 1 224 . 2 2 1 1 PHE CB C 13 41.0500 . . . . . . B 22 PHE CB . 19822 1 225 . 2 2 1 1 PHE CD1 C 13 132.1400 . . . . . . B 22 PHE CD1 . 19822 1 226 . 2 2 1 1 PHE CD2 C 13 132.1400 . . . . . . B 22 PHE CD2 . 19822 1 227 . 2 2 1 1 PHE CE1 C 13 130.0200 . . . . . . B 22 PHE CE1 . 19822 1 228 . 2 2 1 1 PHE CE2 C 13 130.0200 . . . . . . B 22 PHE CE2 . 19822 1 229 . 2 2 1 1 PHE CZ C 13 131.7900 . . . . . . B 22 PHE CZ . 19822 1 230 . 2 2 2 2 VAL H H 1 8.2100 . . . . . . B 23 VAL H . 19822 1 231 . 2 2 2 2 VAL HA H 1 3.9700 . . . . . . B 23 VAL HA . 19822 1 232 . 2 2 2 2 VAL HB H 1 1.8400 . . . . . . B 23 VAL HB . 19822 1 233 . 2 2 2 2 VAL HG11 H 1 0.7900 . . . . . . B 23 VAL HG11 . 19822 1 234 . 2 2 2 2 VAL HG12 H 1 0.7900 . . . . . . B 23 VAL HG12 . 19822 1 235 . 2 2 2 2 VAL HG13 H 1 0.7900 . . . . . . B 23 VAL HG13 . 19822 1 236 . 2 2 2 2 VAL HG21 H 1 0.7500 . . . . . . B 23 VAL HG21 . 19822 1 237 . 2 2 2 2 VAL HG22 H 1 0.7500 . . . . . . B 23 VAL HG22 . 19822 1 238 . 2 2 2 2 VAL HG23 H 1 0.7500 . . . . . . B 23 VAL HG23 . 19822 1 239 . 2 2 2 2 VAL CA C 13 62.1000 . . . . . . B 23 VAL CA . 19822 1 240 . 2 2 2 2 VAL CB C 13 32.7500 . . . . . . B 23 VAL CB . 19822 1 241 . 2 2 2 2 VAL CG1 C 13 20.9700 . . . . . . B 23 VAL CG1 . 19822 1 242 . 2 2 2 2 VAL CG2 C 13 20.5900 . . . . . . B 23 VAL CG2 . 19822 1 243 . 2 2 3 3 ASN H H 1 8.5200 . . . . . . B 24 ASN H . 19822 1 244 . 2 2 3 3 ASN HA H 1 4.5500 . . . . . . B 24 ASN HA . 19822 1 245 . 2 2 3 3 ASN HB2 H 1 2.6700 . . . . . . B 24 ASN HB2 . 19822 1 246 . 2 2 3 3 ASN HB3 H 1 2.7500 . . . . . . B 24 ASN HB3 . 19822 1 247 . 2 2 3 3 ASN HD21 H 1 7.5300 . . . . . . B 24 ASN HD21 . 19822 1 248 . 2 2 3 3 ASN HD22 H 1 6.8200 . . . . . . B 24 ASN HD22 . 19822 1 249 . 2 2 3 3 ASN CA C 13 53.3300 . . . . . . B 24 ASN CA . 19822 1 250 . 2 2 3 3 ASN CB C 13 38.3500 . . . . . . B 24 ASN CB . 19822 1 251 . 2 2 3 3 ASN N N 15 122.3300 . . . . . . B 24 ASN N . 19822 1 252 . 2 2 3 3 ASN ND2 N 15 112.2000 . . . . . . B 24 ASN ND2 . 19822 1 253 . 2 2 4 4 GLN H H 1 8.1500 . . . . . . B 25 GLN H . 19822 1 254 . 2 2 4 4 GLN HA H 1 4.4400 . . . . . . B 25 GLN HA . 19822 1 255 . 2 2 4 4 GLN HB2 H 1 2.0200 . . . . . . B 25 GLN HB2 . 19822 1 256 . 2 2 4 4 GLN HB3 H 1 1.8800 . . . . . . B 25 GLN HB3 . 19822 1 257 . 2 2 4 4 GLN HG2 H 1 2.1000 . . . . . . B 25 GLN HG2 . 19822 1 258 . 2 2 4 4 GLN HG3 H 1 2.1600 . . . . . . B 25 GLN HG3 . 19822 1 259 . 2 2 4 4 GLN HE21 H 1 7.3400 . . . . . . B 25 GLN HE21 . 19822 1 260 . 2 2 4 4 GLN HE22 H 1 6.8100 . . . . . . B 25 GLN HE22 . 19822 1 261 . 2 2 4 4 GLN CA C 13 54.7500 . . . . . . B 25 GLN CA . 19822 1 262 . 2 2 4 4 GLN CB C 13 31.2300 . . . . . . B 25 GLN CB . 19822 1 263 . 2 2 4 4 GLN CG C 13 33.1500 . . . . . . B 25 GLN CG . 19822 1 264 . 2 2 4 4 GLN N N 15 118.1400 . . . . . . B 25 GLN N . 19822 1 265 . 2 2 4 4 GLN NE2 N 15 111.6300 . . . . . . B 25 GLN NE2 . 19822 1 266 . 2 2 5 5 HIS H H 1 8.5100 . . . . . . B 26 HIS H . 19822 1 267 . 2 2 5 5 HIS HA H 1 4.3300 . . . . . . B 26 HIS HA . 19822 1 268 . 2 2 5 5 HIS HB2 H 1 3.4750 . . . . . . B 26 HIS HB2 . 19822 1 269 . 2 2 5 5 HIS HB3 H 1 3.1200 . . . . . . B 26 HIS HB3 . 19822 1 270 . 2 2 5 5 HIS HD2 H 1 7.0600 . . . . . . B 26 HIS HD2 . 19822 1 271 . 2 2 5 5 HIS HE1 H 1 8.0700 . . . . . . B 26 HIS HE1 . 19822 1 272 . 2 2 5 5 HIS CA C 13 57.5600 . . . . . . B 26 HIS CA . 19822 1 273 . 2 2 5 5 HIS CB C 13 28.8600 . . . . . . B 26 HIS CB . 19822 1 274 . 2 2 5 5 HIS CE1 C 13 136.9000 . . . . . . B 26 HIS CE1 . 19822 1 275 . 2 2 5 5 HIS N N 15 120.2300 . . . . . . B 26 HIS N . 19822 1 276 . 2 2 6 6 LEU H H 1 8.9700 . . . . . . B 27 LEU H . 19822 1 277 . 2 2 6 6 LEU HA H 1 4.5500 . . . . . . B 27 LEU HA . 19822 1 278 . 2 2 6 6 LEU HB2 H 1 1.7200 . . . . . . B 27 LEU HB2 . 19822 1 279 . 2 2 6 6 LEU HB3 H 1 0.6900 . . . . . . B 27 LEU HB3 . 19822 1 280 . 2 2 6 6 LEU HG H 1 1.5900 . . . . . . B 27 LEU HG . 19822 1 281 . 2 2 6 6 LEU HD11 H 1 0.8100 . . . . . . B 27 LEU HD11 . 19822 1 282 . 2 2 6 6 LEU HD12 H 1 0.8100 . . . . . . B 27 LEU HD12 . 19822 1 283 . 2 2 6 6 LEU HD13 H 1 0.8100 . . . . . . B 27 LEU HD13 . 19822 1 284 . 2 2 6 6 LEU HD21 H 1 0.6900 . . . . . . B 27 LEU HD21 . 19822 1 285 . 2 2 6 6 LEU HD22 H 1 0.6900 . . . . . . B 27 LEU HD22 . 19822 1 286 . 2 2 6 6 LEU HD23 H 1 0.6900 . . . . . . B 27 LEU HD23 . 19822 1 287 . 2 2 6 6 LEU CA C 13 53.7000 . . . . . . B 27 LEU CA . 19822 1 288 . 2 2 6 6 LEU CB C 13 44.8300 . . . . . . B 27 LEU CB . 19822 1 289 . 2 2 6 6 LEU CG C 13 25.5200 . . . . . . B 27 LEU CG . 19822 1 290 . 2 2 6 6 LEU CD1 C 13 26.4000 . . . . . . B 27 LEU CD1 . 19822 1 291 . 2 2 6 6 LEU CD2 C 13 23.7100 . . . . . . B 27 LEU CD2 . 19822 1 292 . 2 2 6 6 LEU N N 15 127.0700 . . . . . . B 27 LEU N . 19822 1 293 . 2 2 7 7 CYS H H 1 8.8800 . . . . . . B 28 CYS H . 19822 1 294 . 2 2 7 7 CYS HA H 1 4.9100 . . . . . . B 28 CYS HA . 19822 1 295 . 2 2 7 7 CYS HB2 H 1 3.1500 . . . . . . B 28 CYS HB2 . 19822 1 296 . 2 2 7 7 CYS HB3 H 1 2.9000 . . . . . . B 28 CYS HB3 . 19822 1 297 . 2 2 7 7 CYS CA C 13 53.9200 . . . . . . B 28 CYS CA . 19822 1 298 . 2 2 7 7 CYS CB C 13 47.4500 . . . . . . B 28 CYS CB . 19822 1 299 . 2 2 7 7 CYS N N 15 120.9800 . . . . . . B 28 CYS N . 19822 1 300 . 2 2 8 8 GLY HA2 H 1 3.3000 . . . . . . B 29 GLY HA2 . 19822 1 301 . 2 2 8 8 GLY HA3 H 1 3.2300 . . . . . . B 29 GLY HA3 . 19822 1 302 . 2 2 8 8 GLY CA C 13 44.2800 . . . . . . B 29 GLY CA . 19822 1 303 . 2 2 9 9 SER HA H 1 4.1000 . . . . . . B 30 SER HA . 19822 1 304 . 2 2 9 9 SER HB2 H 1 3.8800 . . . . . . B 30 SER HB2 . 19822 1 305 . 2 2 9 9 SER HB3 H 1 4.0100 . . . . . . B 30 SER HB3 . 19822 1 306 . 2 2 9 9 SER CA C 13 61.4000 . . . . . . B 30 SER CA . 19822 1 307 . 2 2 9 9 SER CB C 13 62.5300 . . . . . . B 30 SER CB . 19822 1 308 . 2 2 10 10 ASP H H 1 7.9300 . . . . . . B 31 ASP H . 19822 1 309 . 2 2 10 10 ASP HA H 1 4.3500 . . . . . . B 31 ASP HA . 19822 1 310 . 2 2 10 10 ASP HB2 H 1 2.9700 . . . . . . B 31 ASP HB2 . 19822 1 311 . 2 2 10 10 ASP HB3 H 1 2.6200 . . . . . . B 31 ASP HB3 . 19822 1 312 . 2 2 10 10 ASP CA C 13 57.0900 . . . . . . B 31 ASP CA . 19822 1 313 . 2 2 10 10 ASP CB C 13 39.7000 . . . . . . B 31 ASP CB . 19822 1 314 . 2 2 10 10 ASP N N 15 120.9300 . . . . . . B 31 ASP N . 19822 1 315 . 2 2 11 11 LEU H H 1 6.9000 . . . . . . B 32 LEU H . 19822 1 316 . 2 2 11 11 LEU HA H 1 3.8900 . . . . . . B 32 LEU HA . 19822 1 317 . 2 2 11 11 LEU HB2 H 1 1.8200 . . . . . . B 32 LEU HB2 . 19822 1 318 . 2 2 11 11 LEU HB3 H 1 1.1600 . . . . . . B 32 LEU HB3 . 19822 1 319 . 2 2 11 11 LEU HG H 1 1.2800 . . . . . . B 32 LEU HG . 19822 1 320 . 2 2 11 11 LEU HD11 H 1 0.6680 . . . . . . B 32 LEU HD11 . 19822 1 321 . 2 2 11 11 LEU HD12 H 1 0.6680 . . . . . . B 32 LEU HD12 . 19822 1 322 . 2 2 11 11 LEU HD13 H 1 0.6680 . . . . . . B 32 LEU HD13 . 19822 1 323 . 2 2 11 11 LEU HD21 H 1 0.7500 . . . . . . B 32 LEU HD21 . 19822 1 324 . 2 2 11 11 LEU HD22 H 1 0.7500 . . . . . . B 32 LEU HD22 . 19822 1 325 . 2 2 11 11 LEU HD23 H 1 0.7500 . . . . . . B 32 LEU HD23 . 19822 1 326 . 2 2 11 11 LEU CA C 13 57.6100 . . . . . . B 32 LEU CA . 19822 1 327 . 2 2 11 11 LEU CB C 13 40.4500 . . . . . . B 32 LEU CB . 19822 1 328 . 2 2 11 11 LEU CG C 13 27.1000 . . . . . . B 32 LEU CG . 19822 1 329 . 2 2 11 11 LEU CD1 C 13 22.5700 . . . . . . B 32 LEU CD1 . 19822 1 330 . 2 2 11 11 LEU CD2 C 13 25.4800 . . . . . . B 32 LEU CD2 . 19822 1 331 . 2 2 11 11 LEU N N 15 120.7800 . . . . . . B 32 LEU N . 19822 1 332 . 2 2 12 12 VAL H H 1 6.8900 . . . . . . B 33 VAL H . 19822 1 333 . 2 2 12 12 VAL HA H 1 3.1600 . . . . . . B 33 VAL HA . 19822 1 334 . 2 2 12 12 VAL HB H 1 2.0800 . . . . . . B 33 VAL HB . 19822 1 335 . 2 2 12 12 VAL HG11 H 1 0.9400 . . . . . . B 33 VAL HG11 . 19822 1 336 . 2 2 12 12 VAL HG12 H 1 0.9400 . . . . . . B 33 VAL HG12 . 19822 1 337 . 2 2 12 12 VAL HG13 H 1 0.9400 . . . . . . B 33 VAL HG13 . 19822 1 338 . 2 2 12 12 VAL HG21 H 1 0.9370 . . . . . . B 33 VAL HG21 . 19822 1 339 . 2 2 12 12 VAL HG22 H 1 0.9370 . . . . . . B 33 VAL HG22 . 19822 1 340 . 2 2 12 12 VAL HG23 H 1 0.9370 . . . . . . B 33 VAL HG23 . 19822 1 341 . 2 2 12 12 VAL CA C 13 66.6900 . . . . . . B 33 VAL CA . 19822 1 342 . 2 2 12 12 VAL CB C 13 31.6600 . . . . . . B 33 VAL CB . 19822 1 343 . 2 2 12 12 VAL CG1 C 13 21.6400 . . . . . . B 33 VAL CG1 . 19822 1 344 . 2 2 12 12 VAL CG2 C 13 22.4900 . . . . . . B 33 VAL CG2 . 19822 1 345 . 2 2 12 12 VAL N N 15 117.3100 . . . . . . B 33 VAL N . 19822 1 346 . 2 2 13 13 GLU H H 1 7.9000 . . . . . . B 34 GLU H . 19822 1 347 . 2 2 13 13 GLU HA H 1 4.0900 . . . . . . B 34 GLU HA . 19822 1 348 . 2 2 13 13 GLU HB2 H 1 2.0500 . . . . . . B 34 GLU HB2 . 19822 1 349 . 2 2 13 13 GLU HB3 H 1 2.0500 . . . . . . B 34 GLU HB3 . 19822 1 350 . 2 2 13 13 GLU HG2 H 1 2.4200 . . . . . . B 34 GLU HG2 . 19822 1 351 . 2 2 13 13 GLU HG3 H 1 2.3600 . . . . . . B 34 GLU HG3 . 19822 1 352 . 2 2 13 13 GLU CA C 13 59.4600 . . . . . . B 34 GLU CA . 19822 1 353 . 2 2 13 13 GLU CB C 13 29.4400 . . . . . . B 34 GLU CB . 19822 1 354 . 2 2 13 13 GLU CG C 13 36.3700 . . . . . . B 34 GLU CG . 19822 1 355 . 2 2 13 13 GLU N N 15 117.0400 . . . . . . B 34 GLU N . 19822 1 356 . 2 2 14 14 ALA H H 1 7.5500 . . . . . . B 35 ALA H . 19822 1 357 . 2 2 14 14 ALA HA H 1 4.0300 . . . . . . B 35 ALA HA . 19822 1 358 . 2 2 14 14 ALA HB1 H 1 1.2840 . . . . . . B 35 ALA HB1 . 19822 1 359 . 2 2 14 14 ALA HB2 H 1 1.2840 . . . . . . B 35 ALA HB2 . 19822 1 360 . 2 2 14 14 ALA HB3 H 1 1.2840 . . . . . . B 35 ALA HB3 . 19822 1 361 . 2 2 14 14 ALA CA C 13 55.1800 . . . . . . B 35 ALA CA . 19822 1 362 . 2 2 14 14 ALA CB C 13 18.9600 . . . . . . B 35 ALA CB . 19822 1 363 . 2 2 14 14 ALA N N 15 121.2600 . . . . . . B 35 ALA N . 19822 1 364 . 2 2 15 15 LEU H H 1 7.9200 . . . . . . B 36 LEU H . 19822 1 365 . 2 2 15 15 LEU HA H 1 3.6700 . . . . . . B 36 LEU HA . 19822 1 366 . 2 2 15 15 LEU HB2 H 1 0.0010 . . . . . . B 36 LEU HB2 . 19822 1 367 . 2 2 15 15 LEU HB3 H 1 0.8200 . . . . . . B 36 LEU HB3 . 19822 1 368 . 2 2 15 15 LEU HG H 1 1.2700 . . . . . . B 36 LEU HG . 19822 1 369 . 2 2 15 15 LEU HD11 H 1 0.1800 . . . . . . B 36 LEU HD11 . 19822 1 370 . 2 2 15 15 LEU HD12 H 1 0.1800 . . . . . . B 36 LEU HD12 . 19822 1 371 . 2 2 15 15 LEU HD13 H 1 0.1800 . . . . . . B 36 LEU HD13 . 19822 1 372 . 2 2 15 15 LEU HD21 H 1 0.5000 . . . . . . B 36 LEU HD21 . 19822 1 373 . 2 2 15 15 LEU HD22 H 1 0.5000 . . . . . . B 36 LEU HD22 . 19822 1 374 . 2 2 15 15 LEU HD23 H 1 0.5000 . . . . . . B 36 LEU HD23 . 19822 1 375 . 2 2 15 15 LEU CA C 13 57.6300 . . . . . . B 36 LEU CA . 19822 1 376 . 2 2 15 15 LEU CB C 13 40.1600 . . . . . . B 36 LEU CB . 19822 1 377 . 2 2 15 15 LEU CG C 13 26.4800 . . . . . . B 36 LEU CG . 19822 1 378 . 2 2 15 15 LEU CD1 C 13 26.4400 . . . . . . B 36 LEU CD1 . 19822 1 379 . 2 2 15 15 LEU CD2 C 13 23.8800 . . . . . . B 36 LEU CD2 . 19822 1 380 . 2 2 15 15 LEU N N 15 118.4500 . . . . . . B 36 LEU N . 19822 1 381 . 2 2 16 16 TYR H H 1 8.0900 . . . . . . B 37 TYR H . 19822 1 382 . 2 2 16 16 TYR HA H 1 4.3700 . . . . . . B 37 TYR HA . 19822 1 383 . 2 2 16 16 TYR HB2 H 1 3.1100 . . . . . . B 37 TYR HB2 . 19822 1 384 . 2 2 16 16 TYR HD1 H 1 7.2200 . . . . . . B 37 TYR HD1 . 19822 1 385 . 2 2 16 16 TYR HD2 H 1 7.2200 . . . . . . B 37 TYR HD2 . 19822 1 386 . 2 2 16 16 TYR HE1 H 1 6.7500 . . . . . . B 37 TYR HE1 . 19822 1 387 . 2 2 16 16 TYR HE2 H 1 6.7500 . . . . . . B 37 TYR HE2 . 19822 1 388 . 2 2 16 16 TYR CA C 13 61.8000 . . . . . . B 37 TYR CA . 19822 1 389 . 2 2 16 16 TYR CB C 13 37.8800 . . . . . . B 37 TYR CB . 19822 1 390 . 2 2 16 16 TYR CD1 C 13 133.1900 . . . . . . B 37 TYR CD1 . 19822 1 391 . 2 2 16 16 TYR CD2 C 13 133.1900 . . . . . . B 37 TYR CD2 . 19822 1 392 . 2 2 16 16 TYR CE1 C 13 118.1400 . . . . . . B 37 TYR CE1 . 19822 1 393 . 2 2 16 16 TYR CE2 C 13 118.1400 . . . . . . B 37 TYR CE2 . 19822 1 394 . 2 2 16 16 TYR N N 15 119.5900 . . . . . . B 37 TYR N . 19822 1 395 . 2 2 17 17 LEU H H 1 7.4800 . . . . . . B 38 LEU H . 19822 1 396 . 2 2 17 17 LEU HA H 1 4.0480 . . . . . . B 38 LEU HA . 19822 1 397 . 2 2 17 17 LEU HB2 H 1 1.8800 . . . . . . B 38 LEU HB2 . 19822 1 398 . 2 2 17 17 LEU HB3 H 1 1.6900 . . . . . . B 38 LEU HB3 . 19822 1 399 . 2 2 17 17 LEU HG H 1 1.7100 . . . . . . B 38 LEU HG . 19822 1 400 . 2 2 17 17 LEU HD11 H 1 0.9000 . . . . . . B 38 LEU HD11 . 19822 1 401 . 2 2 17 17 LEU HD12 H 1 0.9000 . . . . . . B 38 LEU HD12 . 19822 1 402 . 2 2 17 17 LEU HD13 H 1 0.9000 . . . . . . B 38 LEU HD13 . 19822 1 403 . 2 2 17 17 LEU HD21 H 1 0.8600 . . . . . . B 38 LEU HD21 . 19822 1 404 . 2 2 17 17 LEU HD22 H 1 0.8600 . . . . . . B 38 LEU HD22 . 19822 1 405 . 2 2 17 17 LEU HD23 H 1 0.8600 . . . . . . B 38 LEU HD23 . 19822 1 406 . 2 2 17 17 LEU CA C 13 57.7300 . . . . . . B 38 LEU CA . 19822 1 407 . 2 2 17 17 LEU CB C 13 42.1200 . . . . . . B 38 LEU CB . 19822 1 408 . 2 2 17 17 LEU CG C 13 27.0100 . . . . . . B 38 LEU CG . 19822 1 409 . 2 2 17 17 LEU CD1 C 13 24.6700 . . . . . . B 38 LEU CD1 . 19822 1 410 . 2 2 17 17 LEU CD2 C 13 24.2000 . . . . . . B 38 LEU CD2 . 19822 1 411 . 2 2 17 17 LEU N N 15 119.4900 . . . . . . B 38 LEU N . 19822 1 412 . 2 2 18 18 VAL H H 1 8.3200 . . . . . . B 39 VAL H . 19822 1 413 . 2 2 18 18 VAL HA H 1 3.7200 . . . . . . B 39 VAL HA . 19822 1 414 . 2 2 18 18 VAL HB H 1 1.9100 . . . . . . B 39 VAL HB . 19822 1 415 . 2 2 18 18 VAL HG11 H 1 0.8100 . . . . . . B 39 VAL HG11 . 19822 1 416 . 2 2 18 18 VAL HG12 H 1 0.8100 . . . . . . B 39 VAL HG12 . 19822 1 417 . 2 2 18 18 VAL HG13 H 1 0.8100 . . . . . . B 39 VAL HG13 . 19822 1 418 . 2 2 18 18 VAL HG21 H 1 0.9500 . . . . . . B 39 VAL HG21 . 19822 1 419 . 2 2 18 18 VAL HG22 H 1 0.9500 . . . . . . B 39 VAL HG22 . 19822 1 420 . 2 2 18 18 VAL HG23 H 1 0.9500 . . . . . . B 39 VAL HG23 . 19822 1 421 . 2 2 18 18 VAL CA C 13 65.5100 . . . . . . B 39 VAL CA . 19822 1 422 . 2 2 18 18 VAL CB C 13 32.8700 . . . . . . B 39 VAL CB . 19822 1 423 . 2 2 18 18 VAL CG1 C 13 21.4900 . . . . . . B 39 VAL CG1 . 19822 1 424 . 2 2 18 18 VAL CG2 C 13 22.9200 . . . . . . B 39 VAL CG2 . 19822 1 425 . 2 2 18 18 VAL N N 15 117.9100 . . . . . . B 39 VAL N . 19822 1 426 . 2 2 19 19 CYS H H 1 8.8300 . . . . . . B 40 CYS H . 19822 1 427 . 2 2 19 19 CYS HA H 1 4.7800 . . . . . . B 40 CYS HA . 19822 1 428 . 2 2 19 19 CYS HB2 H 1 3.2500 . . . . . . B 40 CYS HB2 . 19822 1 429 . 2 2 19 19 CYS HB3 H 1 2.9000 . . . . . . B 40 CYS HB3 . 19822 1 430 . 2 2 19 19 CYS CA C 13 53.8700 . . . . . . B 40 CYS CA . 19822 1 431 . 2 2 19 19 CYS CB C 13 36.3200 . . . . . . B 40 CYS CB . 19822 1 432 . 2 2 19 19 CYS N N 15 115.5100 . . . . . . B 40 CYS N . 19822 1 433 . 2 2 20 20 GLY H H 1 7.6900 . . . . . . B 41 GLY H . 19822 1 434 . 2 2 20 20 GLY HA2 H 1 3.9300 . . . . . . B 41 GLY HA2 . 19822 1 435 . 2 2 20 20 GLY HA3 H 1 3.8100 . . . . . . B 41 GLY HA3 . 19822 1 436 . 2 2 20 20 GLY CA C 13 46.9000 . . . . . . B 41 GLY CA . 19822 1 437 . 2 2 20 20 GLY N N 15 108.9500 . . . . . . B 41 GLY N . 19822 1 438 . 2 2 21 21 GLU H H 1 9.1000 . . . . . . B 42 GLU H . 19822 1 439 . 2 2 21 21 GLU HA H 1 4.1000 . . . . . . B 42 GLU HA . 19822 1 440 . 2 2 21 21 GLU HB2 H 1 1.9900 . . . . . . B 42 GLU HB2 . 19822 1 441 . 2 2 21 21 GLU HB3 H 1 2.1300 . . . . . . B 42 GLU HB3 . 19822 1 442 . 2 2 21 21 GLU HG2 H 1 2.3100 . . . . . . B 42 GLU HG2 . 19822 1 443 . 2 2 21 21 GLU CA C 13 57.7100 . . . . . . B 42 GLU CA . 19822 1 444 . 2 2 21 21 GLU CB C 13 29.4700 . . . . . . B 42 GLU CB . 19822 1 445 . 2 2 21 21 GLU CG C 13 36.2500 . . . . . . B 42 GLU CG . 19822 1 446 . 2 2 21 21 GLU N N 15 125.0200 . . . . . . B 42 GLU N . 19822 1 447 . 2 2 22 22 ARG H H 1 8.0600 . . . . . . B 43 ARG H . 19822 1 448 . 2 2 22 22 ARG HA H 1 4.1000 . . . . . . B 43 ARG HA . 19822 1 449 . 2 2 22 22 ARG HB2 H 1 2.0400 . . . . . . B 43 ARG HB2 . 19822 1 450 . 2 2 22 22 ARG HG2 H 1 1.8100 . . . . . . B 43 ARG HG2 . 19822 1 451 . 2 2 22 22 ARG HD2 H 1 3.3000 . . . . . . B 43 ARG HD2 . 19822 1 452 . 2 2 22 22 ARG HD3 H 1 3.2500 . . . . . . B 43 ARG HD3 . 19822 1 453 . 2 2 22 22 ARG HE H 1 7.1600 . . . . . . B 43 ARG HE . 19822 1 454 . 2 2 22 22 ARG CA C 13 58.0400 . . . . . . B 43 ARG CA . 19822 1 455 . 2 2 22 22 ARG CB C 13 31.1800 . . . . . . B 43 ARG CB . 19822 1 456 . 2 2 22 22 ARG CG C 13 27.0400 . . . . . . B 43 ARG CG . 19822 1 457 . 2 2 22 22 ARG CD C 13 44.2000 . . . . . . B 43 ARG CD . 19822 1 458 . 2 2 22 22 ARG N N 15 118.1100 . . . . . . B 43 ARG N . 19822 1 459 . 2 2 22 22 ARG NE N 15 83.9900 . . . . . . B 43 ARG NE . 19822 1 460 . 2 2 23 23 GLY H H 1 7.2500 . . . . . . B 44 GLY H . 19822 1 461 . 2 2 23 23 GLY HA2 H 1 4.0000 . . . . . . B 44 GLY HA2 . 19822 1 462 . 2 2 23 23 GLY HA3 H 1 3.7100 . . . . . . B 44 GLY HA3 . 19822 1 463 . 2 2 24 24 PHE H H 1 8.2400 . . . . . . B 45 PHE H . 19822 1 464 . 2 2 24 24 PHE HA H 1 5.0500 . . . . . . B 45 PHE HA . 19822 1 465 . 2 2 24 24 PHE HB2 H 1 3.3800 . . . . . . B 45 PHE HB2 . 19822 1 466 . 2 2 24 24 PHE HB3 H 1 2.8200 . . . . . . B 45 PHE HB3 . 19822 1 467 . 2 2 24 24 PHE HD1 H 1 6.3000 . . . . . . B 45 PHE HD1 . 19822 1 468 . 2 2 24 24 PHE HD2 H 1 6.3000 . . . . . . B 45 PHE HD2 . 19822 1 469 . 2 2 24 24 PHE HE1 H 1 6.7300 . . . . . . B 45 PHE HE1 . 19822 1 470 . 2 2 24 24 PHE HE2 H 1 6.7300 . . . . . . B 45 PHE HE2 . 19822 1 471 . 2 2 24 24 PHE HZ H 1 7.0500 . . . . . . B 45 PHE HZ . 19822 1 472 . 2 2 25 25 DHE H H 1 8.2200 . . . . . . B 46 23F H . 19822 1 473 . 2 2 25 25 DHE HB2 H 1 4.7000 . . . . . . B 46 23F HB2 . 19822 1 474 . 2 2 25 25 DHE HD1 H 1 7.150 . . . . . . B 46 23F HD1 . 19822 1 475 . 2 2 25 25 DHE HD2 H 1 7.150 . . . . . . B 46 23F HD2 . 19822 1 476 . 2 2 25 25 DHE HE1 H 1 7.3000 . . . . . . B 46 23F HE1 . 19822 1 477 . 2 2 25 25 DHE HE2 H 1 7.3000 . . . . . . B 46 23F HE2 . 19822 1 478 . 2 2 25 25 DHE HZ H 1 7.6000 . . . . . . B 46 23F HZ . 19822 1 479 . 2 2 26 26 TYR HA H 1 4.4200 . . . . . . B 47 TYR HA . 19822 1 480 . 2 2 26 26 TYR HB2 H 1 3.0300 . . . . . . B 47 TYR HB2 . 19822 1 481 . 2 2 26 26 TYR HD1 H 1 7.2200 . . . . . . B 47 TYR HD1 . 19822 1 482 . 2 2 26 26 TYR HD2 H 1 7.2200 . . . . . . B 47 TYR HD2 . 19822 1 483 . 2 2 26 26 TYR HE1 H 1 6.6900 . . . . . . B 47 TYR HE1 . 19822 1 484 . 2 2 26 26 TYR HE2 H 1 6.6900 . . . . . . B 47 TYR HE2 . 19822 1 485 . 2 2 27 27 THR H H 1 7.7200 . . . . . . B 48 THR H . 19822 1 486 . 2 2 27 27 THR HA H 1 4.3600 . . . . . . B 48 THR HA . 19822 1 487 . 2 2 27 27 THR HB H 1 4.0400 . . . . . . B 48 THR HB . 19822 1 488 . 2 2 27 27 THR HG21 H 1 1.0400 . . . . . . B 48 THR HG21 . 19822 1 489 . 2 2 27 27 THR HG22 H 1 1.0400 . . . . . . B 48 THR HG22 . 19822 1 490 . 2 2 27 27 THR HG23 H 1 1.0400 . . . . . . B 48 THR HG23 . 19822 1 491 . 2 2 28 28 LYS H H 1 8.1600 . . . . . . B 49 LYS H . 19822 1 492 . 2 2 28 28 LYS HA H 1 4.2100 . . . . . . B 49 LYS HA . 19822 1 493 . 2 2 28 28 LYS HB2 H 1 1.7700 . . . . . . B 49 LYS HB2 . 19822 1 494 . 2 2 28 28 LYS HB3 H 1 1.6800 . . . . . . B 49 LYS HB3 . 19822 1 495 . 2 2 28 28 LYS HG2 H 1 1.4400 . . . . . . B 49 LYS HG2 . 19822 1 496 . 2 2 28 28 LYS HD2 H 1 2.9100 . . . . . . B 49 LYS HD2 . 19822 1 497 . 2 2 28 28 LYS HE2 H 1 2.9800 . . . . . . B 49 LYS HE2 . 19822 1 498 . 2 2 29 29 PRO HA H 1 4.4800 . . . . . . B 50 PRO HA . 19822 1 499 . 2 2 29 29 PRO HB2 H 1 2.2300 . . . . . . B 50 PRO HB2 . 19822 1 500 . 2 2 29 29 PRO HB3 H 1 1.9300 . . . . . . B 50 PRO HB3 . 19822 1 501 . 2 2 29 29 PRO HG2 H 1 1.9900 . . . . . . B 50 PRO HG2 . 19822 1 502 . 2 2 29 29 PRO HG3 H 1 1.9300 . . . . . . B 50 PRO HG3 . 19822 1 503 . 2 2 29 29 PRO HD2 H 1 3.6200 . . . . . . B 50 PRO HD2 . 19822 1 504 . 2 2 29 29 PRO HD3 H 1 3.7700 . . . . . . B 50 PRO HD3 . 19822 1 505 . 2 2 30 30 THR H H 1 7.7200 . . . . . . B 51 THR H . 19822 1 506 . 2 2 30 30 THR HA H 1 4.1800 . . . . . . B 51 THR HA . 19822 1 507 . 2 2 30 30 THR HB H 1 4.0900 . . . . . . B 51 THR HB . 19822 1 508 . 2 2 30 30 THR HG21 H 1 1.1300 . . . . . . B 51 THR HG21 . 19822 1 509 . 2 2 30 30 THR HG22 H 1 1.1300 . . . . . . B 51 THR HG22 . 19822 1 510 . 2 2 30 30 THR HG23 H 1 1.1300 . . . . . . B 51 THR HG23 . 19822 1 stop_ save_