data_6785 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6785 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID . 'Structural analysis of the catalytic antibody 6D9 using NMR' 'Structure analysis' . 6785 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'catalytic antibody' 6785 1 . 'Fv fragment' 6785 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6785 _Entry.Title ; Backbone resonance assignments for the Fv fragment of the catalytic antibody 6D9 complexed with a transition state analogue ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-08-20 _Entry.Accession_date 2005-08-22 _Entry.Last_release_date 2005-12-20 _Entry.Original_release_date 2005-12-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Masayoshi Sakakura . . . 6785 2 Hideo Takahashi . . . 6785 3 Hiroaki Terasawa . . . 6785 4 Kou Takeuchi . . . 6785 5 Ikuo Fujii . . . 6785 6 Ichio Shimada . . . 6785 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Osaka Prefecture University' . 6785 . . ; Biological Information Research Center (BIRC), National Institute of Advanced Industrial Sciences and Technology (AIST) ; . 6785 . . 'Graduate School of Pharmaceutical Sciences, The University of Tokyo' . 6785 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6785 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 639 6785 '15N chemical shifts' 214 6785 '1H chemical shifts' 216 6785 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 . . 2005-12-20 2005-08-20 original author . 6785 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 6785 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16341758 _Citation.Full_citation . _Citation.Title ; Backbone Resonance Assignments for the Fv Fragment of Catalytic Antibody 6D9 Complexed with a Transition State Analogue ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 33 _Citation.Journal_issue 4 _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 282 _Citation.Page_last 282 _Citation.Year 2005 _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 Masayoshi Sakakura . . . 6785 1 2 Hideo Takahashi . . . 6785 1 3 Hiroaki Terasawa . . . 6785 1 4 Kou Takeuchi . . . 6785 1 5 Ikuo Fujii . . . 6785 1 6 Ichio Shimada . . . 6785 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'catalytic antibody' 6785 1 'Fv fragment' 6785 1 'heteronuclear NMR' 6785 1 'resonance assignments' 6785 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 6785 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9698565 _Citation.Full_citation . _Citation.Title ; A structural basis for transition-state stabilization in antibody-catalyzed hydrolysis: crystal structures of an abzyme at 1. 8 A resolution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _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 501 _Citation.Page_last 511 _Citation.Year 1998 _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 Ole Kristensen . . . 6785 2 2 Dmitry Vassylyev . G. . 6785 2 3 Fujie Tanaka . . . 6785 2 4 Kosuke Morikawa . . . 6785 2 5 Ikuo Fujii . . . 6785 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'catalytic antibody' 6785 2 Fab 6785 2 'transition-state stabilization' 6785 2 'X-ray crystallography' 6785 2 stop_ save_ save_citations_3 _Citation.Sf_category citations _Citation.Sf_framecode citations_3 _Citation.Entry_ID 6785 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7830587 _Citation.Full_citation . _Citation.Title ; Practical introduction to theory and implementation of multinuclear, multidimensional nuclear magnetic resonance experiments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Methods in Enzymology' _Citation.Journal_name_full . _Citation.Journal_volume 239 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3 _Citation.Page_last 79 _Citation.Year 1994 _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 Arthur Edison . S. . 6785 3 2 Frits Abildgaard . . . 6785 3 3 William Westler . M. . 6785 3 4 Ed Mooberry . S. . 6785 3 5 John Markley . L. . 6785 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6785 _Assembly.ID 1 _Assembly.Name 'Fv frangment of 6D9' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 28000 _Assembly.Enzyme_commission_number . _Assembly.Details ; Hetero dimeric Fv fragment of catalytic antibody 6D9 complexed with a transition state analogue ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-drug complex' 6785 1 'protein-protein complex' 6785 1 stop_ 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 'variable light chain' 1 $VL . . yes native no no 1 . . 6785 1 2 'variable heavy chain' 2 $VH . . yes native no no 2 . . 6785 1 3 TSA 3 $TSA . . no native no no 2 . . 6785 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 94 94 SG . . . . . . . . . . 6785 1 2 disulfide single . 2 . 2 CYS 23 23 SG . 2 . 2 CYS 96 96 SG . . . . . . . . . . 6785 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1HYX . . 'X-ray Crystal Diffraction and Analysis' 1.8 . . 6785 1 yes PDB 1HYY . . 'X-ray Crystal Diffraction and Analysis' 1.8 . . 6785 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 6785 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'esterolytic antibody' 6785 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID 'catalytic antibody' 6785 1 'Fv fragment' 6785 1 stop_ loop_ _Assembly_citation.Citation_ID _Assembly_citation.Citation_label _Assembly_citation.Entry_ID _Assembly_citation.Assembly_ID 2 $citations_2 6785 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VL _Entity.Sf_category entity _Entity.Sf_framecode VL _Entity.Entry_ID 6785 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'variable light chain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MELVMTQTPLSLPVSLGDQA SISCRSSQTIVHSNGDTYLD WFLQKPGQSPKLLIYKVSNR FSGVPDRFSGSGSGTDFTLK ISRVEAEDLGVYYCFQGSHV PPTFGGGTKLEIKRA ; _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 yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12500 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2DQT . "High Resolution Crystal Structure Of The Complex Of The Hydrolytic Antibody Fab 6d9 And A Transition-State Analog" . . . . . 91.79 224 97.56 100.00 1.99e-81 . . . . 6785 1 2 no PDB 2DQU . "Crystal Form Ii: High Resolution Crystal Structure Of The Complex Of The Hydrolytic Antibody Fab 6d9 And A Transition-State Ana" . . . . . 91.79 224 97.56 100.00 1.99e-81 . . . . 6785 1 3 no PDB 2DTM . "Thermodynamic And Structural Analyses Of Hydrolytic Mechanism By Catalytic Antibodies" . . . . . 91.79 224 97.56 100.00 1.99e-81 . . . . 6785 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 . MET . 6785 1 2 . GLU . 6785 1 3 . LEU . 6785 1 4 . VAL . 6785 1 5 . MET . 6785 1 6 . THR . 6785 1 7 . GLN . 6785 1 8 . THR . 6785 1 9 . PRO . 6785 1 10 . LEU . 6785 1 11 . SER . 6785 1 12 . LEU . 6785 1 13 . PRO . 6785 1 14 . VAL . 6785 1 15 . SER . 6785 1 16 . LEU . 6785 1 17 . GLY . 6785 1 18 . ASP . 6785 1 19 . GLN . 6785 1 20 . ALA . 6785 1 21 . SER . 6785 1 22 . ILE . 6785 1 23 . SER . 6785 1 24 . CYS . 6785 1 25 . ARG . 6785 1 26 . SER . 6785 1 27 . SER . 6785 1 28 . GLN . 6785 1 29 . THR . 6785 1 30 . ILE . 6785 1 31 . VAL . 6785 1 32 . HIS . 6785 1 33 . SER . 6785 1 34 . ASN . 6785 1 35 . GLY . 6785 1 36 . ASP . 6785 1 37 . THR . 6785 1 38 . TYR . 6785 1 39 . LEU . 6785 1 40 . ASP . 6785 1 41 . TRP . 6785 1 42 . PHE . 6785 1 43 . LEU . 6785 1 44 . GLN . 6785 1 45 . LYS . 6785 1 46 . PRO . 6785 1 47 . GLY . 6785 1 48 . GLN . 6785 1 49 . SER . 6785 1 50 . PRO . 6785 1 51 . LYS . 6785 1 52 . LEU . 6785 1 53 . LEU . 6785 1 54 . ILE . 6785 1 55 . TYR . 6785 1 56 . LYS . 6785 1 57 . VAL . 6785 1 58 . SER . 6785 1 59 . ASN . 6785 1 60 . ARG . 6785 1 61 . PHE . 6785 1 62 . SER . 6785 1 63 . GLY . 6785 1 64 . VAL . 6785 1 65 . PRO . 6785 1 66 . ASP . 6785 1 67 . ARG . 6785 1 68 . PHE . 6785 1 69 . SER . 6785 1 70 . GLY . 6785 1 71 . SER . 6785 1 72 . GLY . 6785 1 73 . SER . 6785 1 74 . GLY . 6785 1 75 . THR . 6785 1 76 . ASP . 6785 1 77 . PHE . 6785 1 78 . THR . 6785 1 79 . LEU . 6785 1 80 . LYS . 6785 1 81 . ILE . 6785 1 82 . SER . 6785 1 83 . ARG . 6785 1 84 . VAL . 6785 1 85 . GLU . 6785 1 86 . ALA . 6785 1 87 . GLU . 6785 1 88 . ASP . 6785 1 89 . LEU . 6785 1 90 . GLY . 6785 1 91 . VAL . 6785 1 92 . TYR . 6785 1 93 . TYR . 6785 1 94 . CYS . 6785 1 95 . PHE . 6785 1 96 . GLN . 6785 1 97 . GLY . 6785 1 98 . SER . 6785 1 99 . HIS . 6785 1 100 . VAL . 6785 1 101 . PRO . 6785 1 102 . PRO . 6785 1 103 . THR . 6785 1 104 . PHE . 6785 1 105 . GLY . 6785 1 106 . GLY . 6785 1 107 . GLY . 6785 1 108 . THR . 6785 1 109 . LYS . 6785 1 110 . LEU . 6785 1 111 . GLU . 6785 1 112 . ILE . 6785 1 113 . LYS . 6785 1 114 . ARG . 6785 1 115 . ALA . 6785 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 . MET 1 1 6785 1 . GLU 2 2 6785 1 . LEU 3 3 6785 1 . VAL 4 4 6785 1 . MET 5 5 6785 1 . THR 6 6 6785 1 . GLN 7 7 6785 1 . THR 8 8 6785 1 . PRO 9 9 6785 1 . LEU 10 10 6785 1 . SER 11 11 6785 1 . LEU 12 12 6785 1 . PRO 13 13 6785 1 . VAL 14 14 6785 1 . SER 15 15 6785 1 . LEU 16 16 6785 1 . GLY 17 17 6785 1 . ASP 18 18 6785 1 . GLN 19 19 6785 1 . ALA 20 20 6785 1 . SER 21 21 6785 1 . ILE 22 22 6785 1 . SER 23 23 6785 1 . CYS 24 24 6785 1 . ARG 25 25 6785 1 . SER 26 26 6785 1 . SER 27 27 6785 1 . GLN 28 28 6785 1 . THR 29 29 6785 1 . ILE 30 30 6785 1 . VAL 31 31 6785 1 . HIS 32 32 6785 1 . SER 33 33 6785 1 . ASN 34 34 6785 1 . GLY 35 35 6785 1 . ASP 36 36 6785 1 . THR 37 37 6785 1 . TYR 38 38 6785 1 . LEU 39 39 6785 1 . ASP 40 40 6785 1 . TRP 41 41 6785 1 . PHE 42 42 6785 1 . LEU 43 43 6785 1 . GLN 44 44 6785 1 . LYS 45 45 6785 1 . PRO 46 46 6785 1 . GLY 47 47 6785 1 . GLN 48 48 6785 1 . SER 49 49 6785 1 . PRO 50 50 6785 1 . LYS 51 51 6785 1 . LEU 52 52 6785 1 . LEU 53 53 6785 1 . ILE 54 54 6785 1 . TYR 55 55 6785 1 . LYS 56 56 6785 1 . VAL 57 57 6785 1 . SER 58 58 6785 1 . ASN 59 59 6785 1 . ARG 60 60 6785 1 . PHE 61 61 6785 1 . SER 62 62 6785 1 . GLY 63 63 6785 1 . VAL 64 64 6785 1 . PRO 65 65 6785 1 . ASP 66 66 6785 1 . ARG 67 67 6785 1 . PHE 68 68 6785 1 . SER 69 69 6785 1 . GLY 70 70 6785 1 . SER 71 71 6785 1 . GLY 72 72 6785 1 . SER 73 73 6785 1 . GLY 74 74 6785 1 . THR 75 75 6785 1 . ASP 76 76 6785 1 . PHE 77 77 6785 1 . THR 78 78 6785 1 . LEU 79 79 6785 1 . LYS 80 80 6785 1 . ILE 81 81 6785 1 . SER 82 82 6785 1 . ARG 83 83 6785 1 . VAL 84 84 6785 1 . GLU 85 85 6785 1 . ALA 86 86 6785 1 . GLU 87 87 6785 1 . ASP 88 88 6785 1 . LEU 89 89 6785 1 . GLY 90 90 6785 1 . VAL 91 91 6785 1 . TYR 92 92 6785 1 . TYR 93 93 6785 1 . CYS 94 94 6785 1 . PHE 95 95 6785 1 . GLN 96 96 6785 1 . GLY 97 97 6785 1 . SER 98 98 6785 1 . HIS 99 99 6785 1 . VAL 100 100 6785 1 . PRO 101 101 6785 1 . PRO 102 102 6785 1 . THR 103 103 6785 1 . PHE 104 104 6785 1 . GLY 105 105 6785 1 . GLY 106 106 6785 1 . GLY 107 107 6785 1 . THR 108 108 6785 1 . LYS 109 109 6785 1 . LEU 110 110 6785 1 . GLU 111 111 6785 1 . ILE 112 112 6785 1 . LYS 113 113 6785 1 . ARG 114 114 6785 1 . ALA 115 115 6785 1 stop_ save_ save_VH _Entity.Sf_category entity _Entity.Sf_framecode VH _Entity.Entry_ID 6785 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'variable heavy chain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQVQLLESGGGLVKPGGSLK LSCAASGFTFSNYAMSWVRQ TPEKRLEWVVSISSGGSIYY LDSVKGRFTVSRDNARNILY LQMTSLRSEDTAMYFCARVS HYDGSRDWYFDVWGAGTSVT VSSAAALEHHHHHH ; _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 yes _Entity.Nonpolymer_comp_ID TSA _Entity.Nonpolymer_comp_label $chem_comp_TSA _Entity.Number_of_monomers 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14900 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . MET . 6785 2 2 . GLN . 6785 2 3 . VAL . 6785 2 4 . GLN . 6785 2 5 . LEU . 6785 2 6 . LEU . 6785 2 7 . GLU . 6785 2 8 . SER . 6785 2 9 . GLY . 6785 2 10 . GLY . 6785 2 11 . GLY . 6785 2 12 . LEU . 6785 2 13 . VAL . 6785 2 14 . LYS . 6785 2 15 . PRO . 6785 2 16 . GLY . 6785 2 17 . GLY . 6785 2 18 . SER . 6785 2 19 . LEU . 6785 2 20 . LYS . 6785 2 21 . LEU . 6785 2 22 . SER . 6785 2 23 . CYS . 6785 2 24 . ALA . 6785 2 25 . ALA . 6785 2 26 . SER . 6785 2 27 . GLY . 6785 2 28 . PHE . 6785 2 29 . THR . 6785 2 30 . PHE . 6785 2 31 . SER . 6785 2 32 . ASN . 6785 2 33 . TYR . 6785 2 34 . ALA . 6785 2 35 . MET . 6785 2 36 . SER . 6785 2 37 . TRP . 6785 2 38 . VAL . 6785 2 39 . ARG . 6785 2 40 . GLN . 6785 2 41 . THR . 6785 2 42 . PRO . 6785 2 43 . GLU . 6785 2 44 . LYS . 6785 2 45 . ARG . 6785 2 46 . LEU . 6785 2 47 . GLU . 6785 2 48 . TRP . 6785 2 49 . VAL . 6785 2 50 . VAL . 6785 2 51 . SER . 6785 2 52 . ILE . 6785 2 53 . SER . 6785 2 54 . SER . 6785 2 55 . GLY . 6785 2 56 . GLY . 6785 2 57 . SER . 6785 2 58 . ILE . 6785 2 59 . TYR . 6785 2 60 . TYR . 6785 2 61 . LEU . 6785 2 62 . ASP . 6785 2 63 . SER . 6785 2 64 . VAL . 6785 2 65 . LYS . 6785 2 66 . GLY . 6785 2 67 . ARG . 6785 2 68 . PHE . 6785 2 69 . THR . 6785 2 70 . VAL . 6785 2 71 . SER . 6785 2 72 . ARG . 6785 2 73 . ASP . 6785 2 74 . ASN . 6785 2 75 . ALA . 6785 2 76 . ARG . 6785 2 77 . ASN . 6785 2 78 . ILE . 6785 2 79 . LEU . 6785 2 80 . TYR . 6785 2 81 . LEU . 6785 2 82 . GLN . 6785 2 83 . MET . 6785 2 84 . THR . 6785 2 85 . SER . 6785 2 86 . LEU . 6785 2 87 . ARG . 6785 2 88 . SER . 6785 2 89 . GLU . 6785 2 90 . ASP . 6785 2 91 . THR . 6785 2 92 . ALA . 6785 2 93 . MET . 6785 2 94 . TYR . 6785 2 95 . PHE . 6785 2 96 . CYS . 6785 2 97 . ALA . 6785 2 98 . ARG . 6785 2 99 . VAL . 6785 2 100 . SER . 6785 2 101 . HIS . 6785 2 102 . TYR . 6785 2 103 . ASP . 6785 2 104 . GLY . 6785 2 105 . SER . 6785 2 106 . ARG . 6785 2 107 . ASP . 6785 2 108 . TRP . 6785 2 109 . TYR . 6785 2 110 . PHE . 6785 2 111 . ASP . 6785 2 112 . VAL . 6785 2 113 . TRP . 6785 2 114 . GLY . 6785 2 115 . ALA . 6785 2 116 . GLY . 6785 2 117 . THR . 6785 2 118 . SER . 6785 2 119 . VAL . 6785 2 120 . THR . 6785 2 121 . VAL . 6785 2 122 . SER . 6785 2 123 . SER . 6785 2 124 . ALA . 6785 2 125 . ALA . 6785 2 126 . ALA . 6785 2 127 . LEU . 6785 2 128 . GLU . 6785 2 129 . HIS . 6785 2 130 . HIS . 6785 2 131 . HIS . 6785 2 132 . HIS . 6785 2 133 . HIS . 6785 2 134 . HIS . 6785 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 . MET 1 1 6785 2 . GLN 2 2 6785 2 . VAL 3 3 6785 2 . GLN 4 4 6785 2 . LEU 5 5 6785 2 . LEU 6 6 6785 2 . GLU 7 7 6785 2 . SER 8 8 6785 2 . GLY 9 9 6785 2 . GLY 10 10 6785 2 . GLY 11 11 6785 2 . LEU 12 12 6785 2 . VAL 13 13 6785 2 . LYS 14 14 6785 2 . PRO 15 15 6785 2 . GLY 16 16 6785 2 . GLY 17 17 6785 2 . SER 18 18 6785 2 . LEU 19 19 6785 2 . LYS 20 20 6785 2 . LEU 21 21 6785 2 . SER 22 22 6785 2 . CYS 23 23 6785 2 . ALA 24 24 6785 2 . ALA 25 25 6785 2 . SER 26 26 6785 2 . GLY 27 27 6785 2 . PHE 28 28 6785 2 . THR 29 29 6785 2 . PHE 30 30 6785 2 . SER 31 31 6785 2 . ASN 32 32 6785 2 . TYR 33 33 6785 2 . ALA 34 34 6785 2 . MET 35 35 6785 2 . SER 36 36 6785 2 . TRP 37 37 6785 2 . VAL 38 38 6785 2 . ARG 39 39 6785 2 . GLN 40 40 6785 2 . THR 41 41 6785 2 . PRO 42 42 6785 2 . GLU 43 43 6785 2 . LYS 44 44 6785 2 . ARG 45 45 6785 2 . LEU 46 46 6785 2 . GLU 47 47 6785 2 . TRP 48 48 6785 2 . VAL 49 49 6785 2 . VAL 50 50 6785 2 . SER 51 51 6785 2 . ILE 52 52 6785 2 . SER 53 53 6785 2 . SER 54 54 6785 2 . GLY 55 55 6785 2 . GLY 56 56 6785 2 . SER 57 57 6785 2 . ILE 58 58 6785 2 . TYR 59 59 6785 2 . TYR 60 60 6785 2 . LEU 61 61 6785 2 . ASP 62 62 6785 2 . SER 63 63 6785 2 . VAL 64 64 6785 2 . LYS 65 65 6785 2 . GLY 66 66 6785 2 . ARG 67 67 6785 2 . PHE 68 68 6785 2 . THR 69 69 6785 2 . VAL 70 70 6785 2 . SER 71 71 6785 2 . ARG 72 72 6785 2 . ASP 73 73 6785 2 . ASN 74 74 6785 2 . ALA 75 75 6785 2 . ARG 76 76 6785 2 . ASN 77 77 6785 2 . ILE 78 78 6785 2 . LEU 79 79 6785 2 . TYR 80 80 6785 2 . LEU 81 81 6785 2 . GLN 82 82 6785 2 . MET 83 83 6785 2 . THR 84 84 6785 2 . SER 85 85 6785 2 . LEU 86 86 6785 2 . ARG 87 87 6785 2 . SER 88 88 6785 2 . GLU 89 89 6785 2 . ASP 90 90 6785 2 . THR 91 91 6785 2 . ALA 92 92 6785 2 . MET 93 93 6785 2 . TYR 94 94 6785 2 . PHE 95 95 6785 2 . CYS 96 96 6785 2 . ALA 97 97 6785 2 . ARG 98 98 6785 2 . VAL 99 99 6785 2 . SER 100 100 6785 2 . HIS 101 101 6785 2 . TYR 102 102 6785 2 . ASP 103 103 6785 2 . GLY 104 104 6785 2 . SER 105 105 6785 2 . ARG 106 106 6785 2 . ASP 107 107 6785 2 . TRP 108 108 6785 2 . TYR 109 109 6785 2 . PHE 110 110 6785 2 . ASP 111 111 6785 2 . VAL 112 112 6785 2 . TRP 113 113 6785 2 . GLY 114 114 6785 2 . ALA 115 115 6785 2 . GLY 116 116 6785 2 . THR 117 117 6785 2 . SER 118 118 6785 2 . VAL 119 119 6785 2 . THR 120 120 6785 2 . VAL 121 121 6785 2 . SER 122 122 6785 2 . SER 123 123 6785 2 . ALA 124 124 6785 2 . ALA 125 125 6785 2 . ALA 126 126 6785 2 . LEU 127 127 6785 2 . GLU 128 128 6785 2 . HIS 129 129 6785 2 . HIS 130 130 6785 2 . HIS 131 131 6785 2 . HIS 132 132 6785 2 . HIS 133 133 6785 2 . HIS 134 134 6785 2 stop_ save_ save_TSA _Entity.Sf_category entity _Entity.Sf_framecode TSA _Entity.Entry_ID 6785 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name TSA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID TSA _Entity.Nonpolymer_comp_label $chem_comp_TSA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . TSA . 6785 3 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 6785 _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 $VL . 10090 organism no . Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6785 1 2 2 $VH . 10090 organism no . Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6785 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 6785 _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 $VL . 'recombinant technology' . E.Coli . . Escherichia coli 'BL21 codonplus (DE3)' . . . . . . . . . . . . plasmid . . . . . . . . . 6785 1 2 2 $VH . 'recombinant technology' . E.Coli . . Escherichia coli 'BL21 codonplus (DE3)' . . . . . . . . . . . . plasmid . . . . . . . . . 6785 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TSA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TSA _Chem_comp.Entry_ID 6785 _Chem_comp.ID TSA _Chem_comp.Provenance . _Chem_comp.Name '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TSA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces BAR _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TSA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 no _Chem_comp.Formula 'C10 H12 O6' _Chem_comp.Formula_weight 228.199 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ECM _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 19 16:19:58 2011 ; _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 C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 6785 TSA C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6785 TSA InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1 InChI InChI 1.03 6785 TSA KRZHNRULRHECRF-JQCUSGDOSA-N InChIKey InChI 1.03 6785 TSA O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6785 TSA O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O SMILES CACTVS 3.341 6785 TSA O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2 SMILES ACDLabs 10.04 6785 TSA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6785 TSA '(1S,3S,5R,6R)-6-hydroxy-4-oxabicyclo[3.3.1]non-7-ene-1,3-dicarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6785 TSA 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 C1 . C1 . . C . . S 0 . . . . no no . . . . 27.499 . 17.712 . 49.922 . 0.083 0.140 -1.107 1 . 6785 TSA C2 . C2 . . C . . N 0 . . . . no no . . . . 27.291 . 18.473 . 51.273 . -0.327 -1.087 -0.332 2 . 6785 TSA C3 . C3 . . C . . N 0 . . . . no no . . . . 26.516 . 18.006 . 52.302 . 0.058 -1.311 0.882 3 . 6785 TSA C4 . C4 . . C . . R 0 . . . . no no . . . . 25.668 . 16.741 . 52.215 . 0.973 -0.423 1.669 4 . 6785 TSA O5 . O5 . . O . . N 0 . . . . no no . . . . 24.332 . 17.134 . 52.236 . 2.218 -1.094 1.867 5 . 6785 TSA C5 . C5 . . C . . R 0 . . . . no no . . . . 25.887 . 16.000 . 50.885 . 1.228 0.894 0.952 6 . 6785 TSA C6 . C6 . . C . . N 0 . . . . no no . . . . 26.161 . 16.967 . 49.675 . 1.421 0.645 -0.541 7 . 6785 TSA O7 . O7 . . O . . N 0 . . . . no no . . . . 26.983 . 15.121 . 50.989 . 0.210 1.841 1.203 8 . 6785 TSA C8 . C8 . . C . . S 0 . . . . no no . . . . 28.366 . 15.517 . 50.926 . -1.036 1.359 0.718 9 . 6785 TSA C9 . C9 . . C . . N 0 . . . . no no . . . . 28.645 . 16.655 . 49.896 . -0.966 1.230 -0.808 10 . 6785 TSA C10 . C10 . . C . . N 0 . . . . no no . . . . 27.907 . 18.692 . 48.796 . 0.189 -0.153 -2.581 11 . 6785 TSA O1 . O1 . . O . . N 0 . . . . no no . . . . 27.378 . 18.557 . 47.682 . 1.242 0.001 -3.153 12 . 6785 TSA O2 . O2 . . O . . N 0 . . . . no no . . . . 28.806 . 19.528 . 49.004 . -0.885 -0.588 -3.258 13 . 6785 TSA C11 . C11 . . C . . N 0 . . . . no no . . . . 28.945 . 15.838 . 52.336 . -1.339 0.027 1.355 14 . 6785 TSA O3 . O3 . . O . . N 0 . . . . no no . . . . 29.998 . 16.499 . 52.405 . -0.975 -0.198 2.484 15 . 6785 TSA O4 . O4 . . O . . N 0 . . . . no no . . . . 28.322 . 15.475 . 53.352 . -2.015 -0.906 0.667 16 . 6785 TSA H2 . H2 . . H . . N 0 . . . . no no . . . . 27.740 . 19.447 . 51.528 . -0.971 -1.810 -0.811 17 . 6785 TSA H3 . H3 . . H . . N 0 . . . . no no . . . . 26.574 . 18.646 . 53.198 . -0.305 -2.206 1.364 18 . 6785 TSA H4 . H4 . . H . . N 0 . . . . no no . . . . 25.946 . 16.069 . 53.060 . 0.521 -0.218 2.639 19 . 6785 TSA HO5 . HO5 . . H . . N 0 . . . . no no . . . . 23.803 . 16.346 . 52.181 . 2.021 -1.916 2.338 20 . 6785 TSA H5 . H5 . . H . . N 0 . . . . no no . . . . 24.939 . 15.447 . 50.686 . 2.161 1.302 1.340 21 . 6785 TSA H61 . H61 . . H . . N 0 . . . . no no . . . . 25.312 . 17.666 . 49.488 . 2.194 -0.107 -0.693 22 . 6785 TSA H62 . H62 . . H . . N 0 . . . . no no . . . . 26.143 . 16.437 . 48.694 . 1.706 1.573 -1.037 23 . 6785 TSA H8 . H8 . . H . . N 0 . . . . no no . . . . 28.917 . 14.628 . 50.537 . -1.823 2.069 0.972 24 . 6785 TSA H91 . H91 . . H . . N 0 . . . . no no . . . . 28.813 . 16.252 . 48.870 . -0.691 2.189 -1.248 25 . 6785 TSA H92 . H92 . . H . . N 0 . . . . no no . . . . 29.643 . 17.123 . 50.057 . -1.931 0.905 -1.197 26 . 6785 TSA HO2 . HO2 . . H . . N 0 . . . . no no . . . . 29.056 . 20.129 . 48.312 . -0.816 -0.777 -4.204 27 . 6785 TSA HO4 . HO4 . . H . . N 0 . . . . no no . . . . 28.675 . 15.670 . 54.211 . -2.209 -1.761 1.076 28 . 6785 TSA 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 C1 C2 no N 1 . 6785 TSA 2 . SING C1 C6 no N 2 . 6785 TSA 3 . SING C1 C9 no N 3 . 6785 TSA 4 . SING C1 C10 no N 4 . 6785 TSA 5 . DOUB C2 C3 no N 5 . 6785 TSA 6 . SING C2 H2 no N 6 . 6785 TSA 7 . SING C3 C4 no N 7 . 6785 TSA 8 . SING C3 H3 no N 8 . 6785 TSA 9 . SING C4 O5 no N 9 . 6785 TSA 10 . SING C4 C5 no N 10 . 6785 TSA 11 . SING C4 H4 no N 11 . 6785 TSA 12 . SING O5 HO5 no N 12 . 6785 TSA 13 . SING C5 C6 no N 13 . 6785 TSA 14 . SING C5 O7 no N 14 . 6785 TSA 15 . SING C5 H5 no N 15 . 6785 TSA 16 . SING C6 H61 no N 16 . 6785 TSA 17 . SING C6 H62 no N 17 . 6785 TSA 18 . SING O7 C8 no N 18 . 6785 TSA 19 . SING C8 C9 no N 19 . 6785 TSA 20 . SING C8 C11 no N 20 . 6785 TSA 21 . SING C8 H8 no N 21 . 6785 TSA 22 . SING C9 H91 no N 22 . 6785 TSA 23 . SING C9 H92 no N 23 . 6785 TSA 24 . DOUB C10 O1 no N 24 . 6785 TSA 25 . SING C10 O2 no N 25 . 6785 TSA 26 . SING O2 HO2 no N 26 . 6785 TSA 27 . DOUB C11 O3 no N 27 . 6785 TSA 28 . SING C11 O4 no N 28 . 6785 TSA 29 . SING O4 HO4 no N 29 . 6785 TSA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6785 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'variable light chain' '[U-13C; U-15N]' . . 1 $VL . protein 0.6 . . mM . . . . 6785 1 2 'variable heavy chain' . . . 2 $VH . protein 0.6 . . mM . . . . 6785 1 3 TSA . . . . . . ligand 2.7 . . mM . . . . 6785 1 4 'sodium phosphate' . . . . . . buffer 5 . . mM . . . . 6785 1 5 'sodium chloride' . . . . . . salt 200 . . mM . . . . 6785 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6785 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'variable light chain' '[U-80% 2H; U-13C; U-15N]' . . 1 $VL . protein 0.5 . . mM . . . . 6785 2 2 'variable heavy chain' '[U-80% 2H]' . . 2 $VH . protein 0.5 . . mM . . . . 6785 2 3 TSA . . . . . . ligand 1 . . mM . . . . 6785 2 4 'sodium phosphate' . . . . . . buffer 5 . . mM . . . . 6785 2 5 'sodium chloride' . . . . . . salt 200 . . mM . . . . 6785 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6785 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'variable light chain' '[U-80% 2H]' . . 1 $VL . protein 0.6 . . mM . . . . 6785 3 2 'variable heavy chain' '[U-80% 2H; U-13C; U-15N]' . . 2 $VH . protein 0.6 . . mM . . . . 6785 3 3 TSA . . . . . . ligand 0.8 . . mM . . . . 6785 3 4 'sodium phosphate' . . . . . . buffer 5 . . mM . . . . 6785 3 5 'sodium chloride' . . . . . . salt 200 . . mM . . . . 6785 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6785 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'variable light chain' '[U-98% 2H; U-13C; U-15N]' . . 1 $VL . protein 0.25 . . mM . . . . 6785 4 2 'variable heavy chain' '[U-98% 2H; U-13C; U-15N]' . . 2 $VH . protein 0.25 . . mM . . . . 6785 4 3 TSA . . . . . . ligand 0.3 . . mM . . . . 6785 4 4 'sodium phosphate' . . . . . . buffer 5 . . mM . . . . 6785 4 5 'sodium chloride' . . . . . . salt 50 . . mM . . . . 6785 4 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6785 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.2 pH 6785 1 temperature 303 0.1 K 6785 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6785 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker 'Ninomiya 3-21-5, Tsukuba, Ibaraki 305-0051' info@bruker-biospin.jp 6785 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 6785 1 FT 6785 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6785 _Software.ID 2 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker 'Ninomiya 3-21-5, Tsukuba, Ibaraki 305-0051' info@bruker-biospin.jp 6785 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 6785 2 FT 6785 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 6785 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.106 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T. D. Goddard and D. G. Kneller' 'University of California, San Francisco' sparky@cgl.ucsf.edu 6785 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 6785 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer_1 _NMR_spectrometer.Entry_ID 6785 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600MHz_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer_2 _NMR_spectrometer.Entry_ID 6785 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6785 _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 1H15N_HSQC no . . . . . . . . . . 1 . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer_1 . . . . . . . . . . . . . . . . 6785 1 2 HNCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer_1 . . . . . . . . . . . . . . . . 6785 1 3 HNCOCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer_1 . . . . . . . . . . . . . . . . 6785 1 4 TROSY-HNCA no . . . . . . . . . . 3 $sample_3 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer_1 . . . . . . . . . . . . . . . . 6785 1 5 TROSY-HNCOCA no . . . . . . . . . . 3 $sample_3 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer_1 . . . . . . . . . . . . . . . . 6785 1 6 TROSY-HNCACB no . . . . . . . . . . 1 . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer_1 . . . . . . . . . . . . . . . . 6785 1 7 TROSY-HNCOCACB no . . . . . . . . . . 1 . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer_1 . . . . . . . . . . . . . . . . 6785 1 8 TROSY-HNCO no . . . . . . . . . . 4 $sample_4 . . . 1 $conditions_1 . . . 2 $600MHz_spectrometer_2 . . . . . . . . . . . . . . . . 6785 1 stop_ save_ save_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 6785 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H15N_HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCA _NMR_spec_expt.Entry_ID 6785 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCOCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCOCA _NMR_spec_expt.Entry_ID 6785 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCOCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY-HNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY-HNCA _NMR_spec_expt.Entry_ID 6785 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name TROSY-HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY-HNCOCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY-HNCOCA _NMR_spec_expt.Entry_ID 6785 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name TROSY-HNCOCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY-HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY-HNCACB _NMR_spec_expt.Entry_ID 6785 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name TROSY-HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY-HNCOCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY-HNCOCACB _NMR_spec_expt.Entry_ID 6785 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name TROSY-HNCOCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TROSY-HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TROSY-HNCO _NMR_spec_expt.Entry_ID 6785 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name TROSY-HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 2 _NMR_spec_expt.Software_label $software_2 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6785 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.2514495223 . . . . . . . 3 $citations_3 6785 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . 3 $citations_3 6785 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.10132905212 . . . . . . . 3 $citations_3 6785 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6785 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 1H15N_HSQC 2 $sample_2 isotropic 6785 1 2 HNCA 1 $sample_1 isotropic 6785 1 3 HNCOCA 1 $sample_1 isotropic 6785 1 6 TROSY-HNCACB 2 $sample_2 isotropic 6785 1 7 TROSY-HNCOCACB 2 $sample_2 isotropic 6785 1 8 TROSY-HNCO 4 $sample_4 isotropic 6785 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 6785 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 MET C C 13 171.965 0.380 . 1 . . . . 1 MET C . 6785 1 2 . 1 1 1 1 MET CA C 13 54.782 0.450 . 1 . . . . 1 MET CA . 6785 1 3 . 1 1 2 2 GLU H H 1 8.809 0.014 . 1 . . . . 2 GLU H . 6785 1 4 . 1 1 2 2 GLU C C 13 174.99 0.380 . 1 . . . . 2 GLU C . 6785 1 5 . 1 1 2 2 GLU CA C 13 55.721 0.450 . 1 . . . . 2 GLU CA . 6785 1 6 . 1 1 2 2 GLU CB C 13 29.572 0.450 . 1 . . . . 2 GLU CB . 6785 1 7 . 1 1 2 2 GLU N N 15 125.322 0.470 . 1 . . . . 2 GLU N . 6785 1 8 . 1 1 3 3 LEU H H 1 8.847 0.014 . 1 . . . . 3 LEU H . 6785 1 9 . 1 1 3 3 LEU C C 13 175.722 0.380 . 1 . . . . 3 LEU C . 6785 1 10 . 1 1 3 3 LEU CA C 13 55.005 0.450 . 1 . . . . 3 LEU CA . 6785 1 11 . 1 1 3 3 LEU CB C 13 40.69 0.450 . 1 . . . . 3 LEU CB . 6785 1 12 . 1 1 3 3 LEU N N 15 128.264 0.470 . 1 . . . . 3 LEU N . 6785 1 13 . 1 1 4 4 VAL H H 1 8.462 0.014 . 1 . . . . 4 VAL H . 6785 1 14 . 1 1 4 4 VAL C C 13 175.73 0.380 . 1 . . . . 4 VAL C . 6785 1 15 . 1 1 4 4 VAL CA C 13 61.567 0.450 . 1 . . . . 4 VAL CA . 6785 1 16 . 1 1 4 4 VAL CB C 13 33.499 0.450 . 1 . . . . 4 VAL CB . 6785 1 17 . 1 1 4 4 VAL N N 15 126.729 0.470 . 1 . . . . 4 VAL N . 6785 1 18 . 1 1 5 5 MET H H 1 8.952 0.014 . 1 . . . . 5 MET H . 6785 1 19 . 1 1 5 5 MET C C 13 175.722 0.380 . 1 . . . . 5 MET C . 6785 1 20 . 1 1 5 5 MET CA C 13 51.818 0.450 . 1 . . . . 5 MET CA . 6785 1 21 . 1 1 5 5 MET CB C 13 30.79 0.450 . 1 . . . . 5 MET CB . 6785 1 22 . 1 1 5 5 MET N N 15 127.855 0.470 . 1 . . . . 5 MET N . 6785 1 23 . 1 1 6 6 THR H H 1 9.631 0.014 . 1 . . . . 6 THR H . 6785 1 24 . 1 1 6 6 THR C C 13 174.61 0.380 . 1 . . . . 6 THR C . 6785 1 25 . 1 1 6 6 THR CA C 13 61.898 0.450 . 1 . . . . 6 THR CA . 6785 1 26 . 1 1 6 6 THR CB C 13 69.711 0.450 . 1 . . . . 6 THR CB . 6785 1 27 . 1 1 6 6 THR N N 15 121.558 0.470 . 1 . . . . 6 THR N . 6785 1 28 . 1 1 7 7 GLN H H 1 9.598 0.014 . 1 . . . . 7 GLN H . 6785 1 29 . 1 1 7 7 GLN C C 13 175.351 0.380 . 1 . . . . 7 GLN C . 6785 1 30 . 1 1 7 7 GLN CA C 13 54.296 0.450 . 1 . . . . 7 GLN CA . 6785 1 31 . 1 1 7 7 GLN CB C 13 30.298 0.450 . 1 . . . . 7 GLN CB . 6785 1 32 . 1 1 7 7 GLN N N 15 130.753 0.470 . 1 . . . . 7 GLN N . 6785 1 33 . 1 1 8 8 THR H H 1 8.736 0.014 . 1 . . . . 8 THR H . 6785 1 34 . 1 1 8 8 THR CA C 13 58.419 0.450 . 1 . . . . 8 THR CA . 6785 1 35 . 1 1 8 8 THR CB C 13 71.33 0.450 . 1 . . . . 8 THR CB . 6785 1 36 . 1 1 8 8 THR N N 15 117.522 0.470 . 1 . . . . 8 THR N . 6785 1 37 . 1 1 9 9 PRO C C 13 174.967 0.380 . 1 . . . . 9 PRO C . 6785 1 38 . 1 1 9 9 PRO CA C 13 62.599 0.450 . 1 . . . . 9 PRO CA . 6785 1 39 . 1 1 9 9 PRO CB C 13 34.228 0.450 . 1 . . . . 9 PRO CB . 6785 1 40 . 1 1 10 10 LEU H H 1 8.707 0.014 . 1 . . . . 10 LEU H . 6785 1 41 . 1 1 10 10 LEU C C 13 178.492 0.380 . 1 . . . . 10 LEU C . 6785 1 42 . 1 1 10 10 LEU CA C 13 57.707 0.450 . 1 . . . . 10 LEU CA . 6785 1 43 . 1 1 10 10 LEU CB C 13 41.043 0.450 . 1 . . . . 10 LEU CB . 6785 1 44 . 1 1 10 10 LEU N N 15 121.103 0.470 . 1 . . . . 10 LEU N . 6785 1 45 . 1 1 11 11 SER H H 1 7.789 0.014 . 1 . . . . 11 SER H . 6785 1 46 . 1 1 11 11 SER C C 13 172.324 0.380 . 1 . . . . 11 SER C . 6785 1 47 . 1 1 11 11 SER CA C 13 56.449 0.450 . 1 . . . . 11 SER CA . 6785 1 48 . 1 1 11 11 SER CB C 13 64.476 0.450 . 1 . . . . 11 SER CB . 6785 1 49 . 1 1 11 11 SER N N 15 113.228 0.470 . 1 . . . . 11 SER N . 6785 1 50 . 1 1 12 12 LEU H H 1 9.243 0.014 . 1 . . . . 12 LEU H . 6785 1 51 . 1 1 12 12 LEU CA C 13 51.381 0.450 . 1 . . . . 12 LEU CA . 6785 1 52 . 1 1 12 12 LEU CB C 13 43.806 0.450 . 1 . . . . 12 LEU CB . 6785 1 53 . 1 1 12 12 LEU N N 15 128.531 0.470 . 1 . . . . 12 LEU N . 6785 1 54 . 1 1 13 13 PRO C C 13 177.247 0.380 . 1 . . . . 13 PRO C . 6785 1 55 . 1 1 13 13 PRO CA C 13 60.438 0.450 . 1 . . . . 13 PRO CA . 6785 1 56 . 1 1 13 13 PRO CB C 13 30.643 0.450 . 1 . . . . 13 PRO CB . 6785 1 57 . 1 1 14 14 VAL H H 1 9.158 0.014 . 1 . . . . 14 VAL H . 6785 1 58 . 1 1 14 14 VAL C C 13 175.344 0.380 . 1 . . . . 14 VAL C . 6785 1 59 . 1 1 14 14 VAL CA C 13 58.914 0.450 . 1 . . . . 14 VAL CA . 6785 1 60 . 1 1 14 14 VAL CB C 13 35.357 0.450 . 1 . . . . 14 VAL CB . 6785 1 61 . 1 1 14 14 VAL N N 15 120.183 0.470 . 1 . . . . 14 VAL N . 6785 1 62 . 1 1 15 15 SER H H 1 8.564 0.014 . 1 . . . . 15 SER H . 6785 1 63 . 1 1 15 15 SER C C 13 174.559 0.380 . 1 . . . . 15 SER C . 6785 1 64 . 1 1 15 15 SER CA C 13 57.125 0.450 . 1 . . . . 15 SER CA . 6785 1 65 . 1 1 15 15 SER CB C 13 63.51 0.450 . 1 . . . . 15 SER CB . 6785 1 66 . 1 1 15 15 SER N N 15 118.839 0.470 . 1 . . . . 15 SER N . 6785 1 67 . 1 1 16 16 LEU H H 1 8.636 0.014 . 1 . . . . 16 LEU H . 6785 1 68 . 1 1 16 16 LEU C C 13 178.742 0.380 . 1 . . . . 16 LEU C . 6785 1 69 . 1 1 16 16 LEU CA C 13 56.521 0.450 . 1 . . . . 16 LEU CA . 6785 1 70 . 1 1 16 16 LEU CB C 13 38.92 0.450 . 1 . . . . 16 LEU CB . 6785 1 71 . 1 1 16 16 LEU N N 15 123.305 0.470 . 1 . . . . 16 LEU N . 6785 1 72 . 1 1 17 17 GLY H H 1 9.449 0.014 . 1 . . . . 17 GLY H . 6785 1 73 . 1 1 17 17 GLY C C 13 174.242 0.380 . 1 . . . . 17 GLY C . 6785 1 74 . 1 1 17 17 GLY CA C 13 44.436 0.450 . 1 . . . . 17 GLY CA . 6785 1 75 . 1 1 17 17 GLY N N 15 113.52 0.470 . 1 . . . . 17 GLY N . 6785 1 76 . 1 1 18 18 ASP H H 1 7.887 0.014 . 1 . . . . 18 ASP H . 6785 1 77 . 1 1 18 18 ASP C C 13 175.341 0.380 . 1 . . . . 18 ASP C . 6785 1 78 . 1 1 18 18 ASP CA C 13 53.951 0.450 . 1 . . . . 18 ASP CA . 6785 1 79 . 1 1 18 18 ASP CB C 13 41.11 0.450 . 1 . . . . 18 ASP CB . 6785 1 80 . 1 1 18 18 ASP N N 15 122.422 0.470 . 1 . . . . 18 ASP N . 6785 1 81 . 1 1 19 19 GLN H H 1 8.24 0.014 . 1 . . . . 19 GLN H . 6785 1 82 . 1 1 19 19 GLN C C 13 175.344 0.380 . 1 . . . . 19 GLN C . 6785 1 83 . 1 1 19 19 GLN CA C 13 54.381 0.450 . 1 . . . . 19 GLN CA . 6785 1 84 . 1 1 19 19 GLN CB C 13 29.756 0.450 . 1 . . . . 19 GLN CB . 6785 1 85 . 1 1 19 19 GLN N N 15 117.765 0.470 . 1 . . . . 19 GLN N . 6785 1 86 . 1 1 20 20 ALA H H 1 8.556 0.014 . 1 . . . . 20 ALA H . 6785 1 87 . 1 1 20 20 ALA C C 13 175.544 0.380 . 1 . . . . 20 ALA C . 6785 1 88 . 1 1 20 20 ALA CA C 13 50.582 0.450 . 1 . . . . 20 ALA CA . 6785 1 89 . 1 1 20 20 ALA CB C 13 22.34 0.450 . 1 . . . . 20 ALA CB . 6785 1 90 . 1 1 20 20 ALA N N 15 123.505 0.470 . 1 . . . . 20 ALA N . 6785 1 91 . 1 1 21 21 SER H H 1 7.772 0.014 . 1 . . . . 21 SER H . 6785 1 92 . 1 1 21 21 SER C C 13 172.343 0.380 . 1 . . . . 21 SER C . 6785 1 93 . 1 1 21 21 SER CA C 13 56.836 0.450 . 1 . . . . 21 SER CA . 6785 1 94 . 1 1 21 21 SER CB C 13 64.906 0.450 . 1 . . . . 21 SER CB . 6785 1 95 . 1 1 21 21 SER N N 15 115.903 0.470 . 1 . . . . 21 SER N . 6785 1 96 . 1 1 22 22 ILE H H 1 9.072 0.014 . 1 . . . . 22 ILE H . 6785 1 97 . 1 1 22 22 ILE C C 13 174.603 0.380 . 1 . . . . 22 ILE C . 6785 1 98 . 1 1 22 22 ILE CA C 13 60.747 0.450 . 1 . . . . 22 ILE CA . 6785 1 99 . 1 1 22 22 ILE CB C 13 40.307 0.450 . 1 . . . . 22 ILE CB . 6785 1 100 . 1 1 22 22 ILE N N 15 125.343 0.470 . 1 . . . . 22 ILE N . 6785 1 101 . 1 1 23 23 SER H H 1 8.716 0.014 . 1 . . . . 23 SER H . 6785 1 102 . 1 1 23 23 SER C C 13 173.916 0.380 . 1 . . . . 23 SER C . 6785 1 103 . 1 1 23 23 SER CA C 13 57.537 0.450 . 1 . . . . 23 SER CA . 6785 1 104 . 1 1 23 23 SER CB C 13 65.195 0.450 . 1 . . . . 23 SER CB . 6785 1 105 . 1 1 23 23 SER N N 15 120.123 0.470 . 1 . . . . 23 SER N . 6785 1 106 . 1 1 24 24 CYS H H 1 9.441 0.014 . 1 . . . . 24 CYS H . 6785 1 107 . 1 1 24 24 CYS C C 13 171.974 0.380 . 1 . . . . 24 CYS C . 6785 1 108 . 1 1 24 24 CYS CA C 13 55.416 0.450 . 1 . . . . 24 CYS CA . 6785 1 109 . 1 1 24 24 CYS CB C 13 47.964 0.450 . 1 . . . . 24 CYS CB . 6785 1 110 . 1 1 24 24 CYS N N 15 125.86 0.470 . 1 . . . . 24 CYS N . 6785 1 111 . 1 1 25 25 ARG H H 1 9.128 0.014 . 1 . . . . 25 ARG H . 6785 1 112 . 1 1 25 25 ARG C C 13 175.71 0.380 . 1 . . . . 25 ARG C . 6785 1 113 . 1 1 25 25 ARG CA C 13 53.29 0.450 . 1 . . . . 25 ARG CA . 6785 1 114 . 1 1 25 25 ARG CB C 13 32.854 0.450 . 1 . . . . 25 ARG CB . 6785 1 115 . 1 1 25 25 ARG N N 15 127.641 0.470 . 1 . . . . 25 ARG N . 6785 1 116 . 1 1 26 26 SER H H 1 9.463 0.014 . 1 . . . . 26 SER H . 6785 1 117 . 1 1 26 26 SER C C 13 175.721 0.380 . 1 . . . . 26 SER C . 6785 1 118 . 1 1 26 26 SER CA C 13 55.857 0.450 . 1 . . . . 26 SER CA . 6785 1 119 . 1 1 26 26 SER CB C 13 67.135 0.450 . 1 . . . . 26 SER CB . 6785 1 120 . 1 1 26 26 SER N N 15 120.204 0.470 . 1 . . . . 26 SER N . 6785 1 121 . 1 1 27 27 SER H H 1 8.448 0.014 . 1 . . . . 27 SER H . 6785 1 122 . 1 1 27 27 SER C C 13 174.205 0.380 . 1 . . . . 27 SER C . 6785 1 123 . 1 1 27 27 SER CA C 13 59.998 0.450 . 1 . . . . 27 SER CA . 6785 1 124 . 1 1 27 27 SER CB C 13 62.762 0.450 . 1 . . . . 27 SER CB . 6785 1 125 . 1 1 27 27 SER N N 15 115.907 0.470 . 1 . . . . 27 SER N . 6785 1 126 . 1 1 28 28 GLN H H 1 7.399 0.014 . 1 . . . . 28 GLN H . 6785 1 127 . 1 1 28 28 GLN C C 13 174.964 0.380 . 1 . . . . 28 GLN C . 6785 1 128 . 1 1 28 28 GLN CA C 13 53.249 0.450 . 1 . . . . 28 GLN CA . 6785 1 129 . 1 1 28 28 GLN CB C 13 32.144 0.450 . 1 . . . . 28 GLN CB . 6785 1 130 . 1 1 28 28 GLN N N 15 116.902 0.470 . 1 . . . . 28 GLN N . 6785 1 131 . 1 1 29 29 THR H H 1 8.72 0.014 . 1 . . . . 29 THR H . 6785 1 132 . 1 1 29 29 THR C C 13 173.844 0.380 . 1 . . . . 29 THR C . 6785 1 133 . 1 1 29 29 THR CA C 13 62.144 0.450 . 1 . . . . 29 THR CA . 6785 1 134 . 1 1 29 29 THR CB C 13 67.902 0.450 . 1 . . . . 29 THR CB . 6785 1 135 . 1 1 29 29 THR N N 15 117.383 0.470 . 1 . . . . 29 THR N . 6785 1 136 . 1 1 30 30 ILE H H 1 8.247 0.014 . 1 . . . . 30 ILE H . 6785 1 137 . 1 1 30 30 ILE C C 13 175.761 0.380 . 1 . . . . 30 ILE C . 6785 1 138 . 1 1 30 30 ILE CA C 13 59.2 0.450 . 1 . . . . 30 ILE CA . 6785 1 139 . 1 1 30 30 ILE CB C 13 36.777 0.450 . 1 . . . . 30 ILE CB . 6785 1 140 . 1 1 30 30 ILE N N 15 119.878 0.470 . 1 . . . . 30 ILE N . 6785 1 141 . 1 1 31 31 VAL H H 1 7.959 0.014 . 1 . . . . 31 VAL H . 6785 1 142 . 1 1 31 31 VAL C C 13 176.479 0.380 . 1 . . . . 31 VAL C . 6785 1 143 . 1 1 31 31 VAL CA C 13 63.252 0.450 . 1 . . . . 31 VAL CA . 6785 1 144 . 1 1 31 31 VAL CB C 13 30.953 0.450 . 1 . . . . 31 VAL CB . 6785 1 145 . 1 1 31 31 VAL N N 15 126.045 0.470 . 1 . . . . 31 VAL N . 6785 1 146 . 1 1 32 32 HIS H H 1 9.457 0.014 . 1 . . . . 32 HIS H . 6785 1 147 . 1 1 32 32 HIS C C 13 176.835 0.380 . 1 . . . . 32 HIS C . 6785 1 148 . 1 1 32 32 HIS CA C 13 57.926 0.450 . 1 . . . . 32 HIS CA . 6785 1 149 . 1 1 32 32 HIS CB C 13 31.556 0.450 . 1 . . . . 32 HIS CB . 6785 1 150 . 1 1 32 32 HIS N N 15 132.369 0.470 . 1 . . . . 32 HIS N . 6785 1 151 . 1 1 33 33 SER H H 1 8.001 0.014 . 1 . . . . 33 SER H . 6785 1 152 . 1 1 33 33 SER CA C 13 61.935 0.450 . 1 . . . . 33 SER CA . 6785 1 153 . 1 1 33 33 SER N N 15 125.653 0.470 . 1 . . . . 33 SER N . 6785 1 154 . 1 1 34 34 ASN C C 13 177.6 0.380 . 1 . . . . 34 ASN C . 6785 1 155 . 1 1 34 34 ASN CA C 13 53.216 0.450 . 1 . . . . 34 ASN CA . 6785 1 156 . 1 1 34 34 ASN CB C 13 36.72 0.450 . 1 . . . . 34 ASN CB . 6785 1 157 . 1 1 35 35 GLY H H 1 8.656 0.014 . 1 . . . . 35 GLY H . 6785 1 158 . 1 1 35 35 GLY C C 13 174.599 0.380 . 1 . . . . 35 GLY C . 6785 1 159 . 1 1 35 35 GLY CA C 13 44.493 0.450 . 1 . . . . 35 GLY CA . 6785 1 160 . 1 1 35 35 GLY N N 15 109.919 0.470 . 1 . . . . 35 GLY N . 6785 1 161 . 1 1 36 36 ASP H H 1 9.159 0.014 . 1 . . . . 36 ASP H . 6785 1 162 . 1 1 36 36 ASP C C 13 174.21 0.380 . 1 . . . . 36 ASP C . 6785 1 163 . 1 1 36 36 ASP CA C 13 53.526 0.450 . 1 . . . . 36 ASP CA . 6785 1 164 . 1 1 36 36 ASP CB C 13 40.78 0.450 . 1 . . . . 36 ASP CB . 6785 1 165 . 1 1 36 36 ASP N N 15 125.581 0.470 . 1 . . . . 36 ASP N . 6785 1 166 . 1 1 37 37 THR H H 1 8.123 0.014 . 1 . . . . 37 THR H . 6785 1 167 . 1 1 37 37 THR C C 13 172.786 0.380 . 1 . . . . 37 THR C . 6785 1 168 . 1 1 37 37 THR CA C 13 62.097 0.450 . 1 . . . . 37 THR CA . 6785 1 169 . 1 1 37 37 THR CB C 13 68.926 0.450 . 1 . . . . 37 THR CB . 6785 1 170 . 1 1 37 37 THR N N 15 115.547 0.470 . 1 . . . . 37 THR N . 6785 1 171 . 1 1 38 38 TYR H H 1 6.516 0.014 . 1 . . . . 38 TYR H . 6785 1 172 . 1 1 38 38 TYR C C 13 172.677 0.380 . 1 . . . . 38 TYR C . 6785 1 173 . 1 1 38 38 TYR CA C 13 57.466 0.450 . 1 . . . . 38 TYR CA . 6785 1 174 . 1 1 38 38 TYR CB C 13 32.774 0.450 . 1 . . . . 38 TYR CB . 6785 1 175 . 1 1 38 38 TYR N N 15 128.66 0.470 . 1 . . . . 38 TYR N . 6785 1 176 . 1 1 39 39 LEU H H 1 6.257 0.014 . 1 . . . . 39 LEU H . 6785 1 177 . 1 1 39 39 LEU C C 13 174.599 0.380 . 1 . . . . 39 LEU C . 6785 1 178 . 1 1 39 39 LEU CA C 13 50.423 0.450 . 1 . . . . 39 LEU CA . 6785 1 179 . 1 1 39 39 LEU CB C 13 41.194 0.450 . 1 . . . . 39 LEU CB . 6785 1 180 . 1 1 39 39 LEU N N 15 125.305 0.470 . 1 . . . . 39 LEU N . 6785 1 181 . 1 1 40 40 ASP H H 1 9.281 0.014 . 1 . . . . 40 ASP H . 6785 1 182 . 1 1 40 40 ASP C C 13 174.608 0.380 . 1 . . . . 40 ASP C . 6785 1 183 . 1 1 40 40 ASP CA C 13 51.589 0.450 . 1 . . . . 40 ASP CA . 6785 1 184 . 1 1 40 40 ASP CB C 13 44.781 0.450 . 1 . . . . 40 ASP CB . 6785 1 185 . 1 1 40 40 ASP N N 15 126.245 0.470 . 1 . . . . 40 ASP N . 6785 1 186 . 1 1 41 41 TRP H H 1 9.032 0.014 . 1 . . . . 41 TRP H . 6785 1 187 . 1 1 41 41 TRP HE1 H 1 11.047 0.014 . 1 . . . . 41 TRP HE1 . 6785 1 188 . 1 1 41 41 TRP C C 13 175.368 0.380 . 1 . . . . 41 TRP C . 6785 1 189 . 1 1 41 41 TRP CA C 13 55.652 0.450 . 1 . . . . 41 TRP CA . 6785 1 190 . 1 1 41 41 TRP CB C 13 33.801 0.450 . 1 . . . . 41 TRP CB . 6785 1 191 . 1 1 41 41 TRP N N 15 116.812 0.470 . 1 . . . . 41 TRP N . 6785 1 192 . 1 1 41 41 TRP NE1 N 15 133.733 0.470 . 1 . . . . 41 TRP NE1 . 6785 1 193 . 1 1 42 42 PHE H H 1 9.683 0.014 . 1 . . . . 42 PHE H . 6785 1 194 . 1 1 42 42 PHE C C 13 174.223 0.380 . 1 . . . . 42 PHE C . 6785 1 195 . 1 1 42 42 PHE CA C 13 56.695 0.450 . 1 . . . . 42 PHE CA . 6785 1 196 . 1 1 42 42 PHE CB C 13 44.07 0.450 . 1 . . . . 42 PHE CB . 6785 1 197 . 1 1 42 42 PHE N N 15 118.817 0.470 . 1 . . . . 42 PHE N . 6785 1 198 . 1 1 43 43 LEU H H 1 8.892 0.014 . 1 . . . . 43 LEU H . 6785 1 199 . 1 1 43 43 LEU C C 13 175.344 0.380 . 1 . . . . 43 LEU C . 6785 1 200 . 1 1 43 43 LEU CA C 13 52.83 0.450 . 1 . . . . 43 LEU CA . 6785 1 201 . 1 1 43 43 LEU CB C 13 44.382 0.450 . 1 . . . . 43 LEU CB . 6785 1 202 . 1 1 43 43 LEU N N 15 122.507 0.470 . 1 . . . . 43 LEU N . 6785 1 203 . 1 1 44 44 GLN H H 1 10.055 0.014 . 1 . . . . 44 GLN H . 6785 1 204 . 1 1 44 44 GLN C C 13 174.964 0.380 . 1 . . . . 44 GLN C . 6785 1 205 . 1 1 44 44 GLN CA C 13 54.136 0.450 . 1 . . . . 44 GLN CA . 6785 1 206 . 1 1 44 44 GLN CB C 13 31.072 0.450 . 1 . . . . 44 GLN CB . 6785 1 207 . 1 1 44 44 GLN N N 15 130.106 0.470 . 1 . . . . 44 GLN N . 6785 1 208 . 1 1 45 45 LYS H H 1 8.751 0.014 . 1 . . . . 45 LYS H . 6785 1 209 . 1 1 45 45 LYS CA C 13 54.192 0.450 . 1 . . . . 45 LYS CA . 6785 1 210 . 1 1 45 45 LYS CB C 13 30.311 0.450 . 1 . . . . 45 LYS CB . 6785 1 211 . 1 1 45 45 LYS N N 15 132.539 0.470 . 1 . . . . 45 LYS N . 6785 1 212 . 1 1 46 46 PRO C C 13 178.373 0.380 . 1 . . . . 46 PRO C . 6785 1 213 . 1 1 46 46 PRO CA C 13 63.873 0.450 . 1 . . . . 46 PRO CA . 6785 1 214 . 1 1 46 46 PRO CB C 13 30.746 0.450 . 1 . . . . 46 PRO CB . 6785 1 215 . 1 1 47 47 GLY H H 1 8.693 0.014 . 1 . . . . 47 GLY H . 6785 1 216 . 1 1 47 47 GLY C C 13 173.851 0.380 . 1 . . . . 47 GLY C . 6785 1 217 . 1 1 47 47 GLY CA C 13 45.355 0.450 . 1 . . . . 47 GLY CA . 6785 1 218 . 1 1 47 47 GLY N N 15 113.285 0.470 . 1 . . . . 47 GLY N . 6785 1 219 . 1 1 48 48 GLN H H 1 7.97 0.014 . 1 . . . . 48 GLN H . 6785 1 220 . 1 1 48 48 GLN C C 13 175.904 0.380 . 1 . . . . 48 GLN C . 6785 1 221 . 1 1 48 48 GLN CA C 13 53.413 0.450 . 1 . . . . 48 GLN CA . 6785 1 222 . 1 1 48 48 GLN CB C 13 31.308 0.450 . 1 . . . . 48 GLN CB . 6785 1 223 . 1 1 48 48 GLN N N 15 118.764 0.470 . 1 . . . . 48 GLN N . 6785 1 224 . 1 1 49 49 SER H H 1 8.535 0.014 . 1 . . . . 49 SER H . 6785 1 225 . 1 1 49 49 SER CA C 13 56.288 0.450 . 1 . . . . 49 SER CA . 6785 1 226 . 1 1 49 49 SER CB C 13 61.185 0.450 . 1 . . . . 49 SER CB . 6785 1 227 . 1 1 49 49 SER N N 15 116.358 0.470 . 1 . . . . 49 SER N . 6785 1 228 . 1 1 50 50 PRO C C 13 173.084 0.380 . 1 . . . . 50 PRO C . 6785 1 229 . 1 1 50 50 PRO CA C 13 62.315 0.450 . 1 . . . . 50 PRO CA . 6785 1 230 . 1 1 50 50 PRO CB C 13 30.183 0.450 . 1 . . . . 50 PRO CB . 6785 1 231 . 1 1 51 51 LYS H H 1 8.296 0.014 . 1 . . . . 51 LYS H . 6785 1 232 . 1 1 51 51 LYS C C 13 175.326 0.380 . 1 . . . . 51 LYS C . 6785 1 233 . 1 1 51 51 LYS CA C 13 54.11 0.450 . 1 . . . . 51 LYS CA . 6785 1 234 . 1 1 51 51 LYS CB C 13 34.565 0.450 . 1 . . . . 51 LYS CB . 6785 1 235 . 1 1 51 51 LYS N N 15 118.892 0.470 . 1 . . . . 51 LYS N . 6785 1 236 . 1 1 52 52 LEU H H 1 8.63 0.014 . 1 . . . . 52 LEU H . 6785 1 237 . 1 1 52 52 LEU C C 13 174.981 0.380 . 1 . . . . 52 LEU C . 6785 1 238 . 1 1 52 52 LEU CA C 13 55.784 0.450 . 1 . . . . 52 LEU CA . 6785 1 239 . 1 1 52 52 LEU CB C 13 40.919 0.450 . 1 . . . . 52 LEU CB . 6785 1 240 . 1 1 52 52 LEU N N 15 127.685 0.470 . 1 . . . . 52 LEU N . 6785 1 241 . 1 1 53 53 LEU H H 1 8.765 0.014 . 1 . . . . 53 LEU H . 6785 1 242 . 1 1 53 53 LEU C C 13 176.097 0.380 . 1 . . . . 53 LEU C . 6785 1 243 . 1 1 53 53 LEU CA C 13 53.948 0.450 . 1 . . . . 53 LEU CA . 6785 1 244 . 1 1 53 53 LEU CB C 13 44.792 0.450 . 1 . . . . 53 LEU CB . 6785 1 245 . 1 1 53 53 LEU N N 15 123.474 0.470 . 1 . . . . 53 LEU N . 6785 1 246 . 1 1 54 54 ILE H H 1 7.008 0.014 . 1 . . . . 54 ILE H . 6785 1 247 . 1 1 54 54 ILE C C 13 173.478 0.380 . 1 . . . . 54 ILE C . 6785 1 248 . 1 1 54 54 ILE CA C 13 56.333 0.450 . 1 . . . . 54 ILE CA . 6785 1 249 . 1 1 54 54 ILE CB C 13 41.857 0.450 . 1 . . . . 54 ILE CB . 6785 1 250 . 1 1 54 54 ILE N N 15 118.773 0.470 . 1 . . . . 54 ILE N . 6785 1 251 . 1 1 55 55 TYR H H 1 9.169 0.014 . 1 . . . . 55 TYR H . 6785 1 252 . 1 1 55 55 TYR C C 13 174.975 0.380 . 1 . . . . 55 TYR C . 6785 1 253 . 1 1 55 55 TYR CA C 13 53.35 0.450 . 1 . . . . 55 TYR CA . 6785 1 254 . 1 1 55 55 TYR CB C 13 41.782 0.450 . 1 . . . . 55 TYR CB . 6785 1 255 . 1 1 55 55 TYR N N 15 122.919 0.470 . 1 . . . . 55 TYR N . 6785 1 256 . 1 1 56 56 LYS H H 1 9.149 0.014 . 1 . . . . 56 LYS H . 6785 1 257 . 1 1 56 56 LYS C C 13 177.601 0.380 . 1 . . . . 56 LYS C . 6785 1 258 . 1 1 56 56 LYS CA C 13 57.137 0.450 . 1 . . . . 56 LYS CA . 6785 1 259 . 1 1 56 56 LYS CB C 13 31.328 0.450 . 1 . . . . 56 LYS CB . 6785 1 260 . 1 1 56 56 LYS N N 15 125.281 0.470 . 1 . . . . 56 LYS N . 6785 1 261 . 1 1 57 57 VAL H H 1 10.143 0.014 . 1 . . . . 57 VAL H . 6785 1 262 . 1 1 57 57 VAL C C 13 178.398 0.380 . 1 . . . . 57 VAL C . 6785 1 263 . 1 1 57 57 VAL CA C 13 69.017 0.450 . 1 . . . . 57 VAL CA . 6785 1 264 . 1 1 57 57 VAL CB C 13 29.3 0.450 . 1 . . . . 57 VAL CB . 6785 1 265 . 1 1 57 57 VAL N N 15 116.061 0.470 . 1 . . . . 57 VAL N . 6785 1 266 . 1 1 58 58 SER H H 1 8.576 0.014 . 1 . . . . 58 SER H . 6785 1 267 . 1 1 58 58 SER C C 13 175.349 0.380 . 1 . . . . 58 SER C . 6785 1 268 . 1 1 58 58 SER CA C 13 57.329 0.450 . 1 . . . . 58 SER CA . 6785 1 269 . 1 1 58 58 SER CB C 13 66.454 0.450 . 1 . . . . 58 SER CB . 6785 1 270 . 1 1 58 58 SER N N 15 109.99 0.470 . 1 . . . . 58 SER N . 6785 1 271 . 1 1 59 59 ASN H H 1 7.993 0.014 . 1 . . . . 59 ASN H . 6785 1 272 . 1 1 59 59 ASN C C 13 172.7 0.380 . 1 . . . . 59 ASN C . 6785 1 273 . 1 1 59 59 ASN CA C 13 52.919 0.450 . 1 . . . . 59 ASN CA . 6785 1 274 . 1 1 59 59 ASN CB C 13 37.724 0.450 . 1 . . . . 59 ASN CB . 6785 1 275 . 1 1 59 59 ASN N N 15 123.109 0.470 . 1 . . . . 59 ASN N . 6785 1 276 . 1 1 60 60 ARG H H 1 8.929 0.014 . 1 . . . . 60 ARG H . 6785 1 277 . 1 1 60 60 ARG C C 13 176.844 0.380 . 1 . . . . 60 ARG C . 6785 1 278 . 1 1 60 60 ARG CA C 13 56.814 0.450 . 1 . . . . 60 ARG CA . 6785 1 279 . 1 1 60 60 ARG CB C 13 30.142 0.450 . 1 . . . . 60 ARG CB . 6785 1 280 . 1 1 60 60 ARG N N 15 125.053 0.470 . 1 . . . . 60 ARG N . 6785 1 281 . 1 1 61 61 PHE H H 1 8.337 0.014 . 1 . . . . 61 PHE H . 6785 1 282 . 1 1 61 61 PHE C C 13 173.85 0.380 . 1 . . . . 61 PHE C . 6785 1 283 . 1 1 61 61 PHE CA C 13 56.822 0.450 . 1 . . . . 61 PHE CA . 6785 1 284 . 1 1 61 61 PHE CB C 13 39.196 0.450 . 1 . . . . 61 PHE CB . 6785 1 285 . 1 1 61 61 PHE N N 15 127.223 0.470 . 1 . . . . 61 PHE N . 6785 1 286 . 1 1 62 62 SER H H 1 6.346 0.014 . 1 . . . . 62 SER H . 6785 1 287 . 1 1 62 62 SER C C 13 174.969 0.380 . 1 . . . . 62 SER C . 6785 1 288 . 1 1 62 62 SER CA C 13 59.211 0.450 . 1 . . . . 62 SER CA . 6785 1 289 . 1 1 62 62 SER CB C 13 62.546 0.450 . 1 . . . . 62 SER CB . 6785 1 290 . 1 1 62 62 SER N N 15 120.515 0.470 . 1 . . . . 62 SER N . 6785 1 291 . 1 1 63 63 GLY H H 1 8.707 0.014 . 1 . . . . 63 GLY H . 6785 1 292 . 1 1 63 63 GLY C C 13 174.603 0.380 . 1 . . . . 63 GLY C . 6785 1 293 . 1 1 63 63 GLY CA C 13 44.888 0.450 . 1 . . . . 63 GLY CA . 6785 1 294 . 1 1 63 63 GLY N N 15 114.725 0.470 . 1 . . . . 63 GLY N . 6785 1 295 . 1 1 64 64 VAL H H 1 7.895 0.014 . 1 . . . . 64 VAL H . 6785 1 296 . 1 1 64 64 VAL CA C 13 60.293 0.450 . 1 . . . . 64 VAL CA . 6785 1 297 . 1 1 64 64 VAL CB C 13 32.148 0.450 . 1 . . . . 64 VAL CB . 6785 1 298 . 1 1 64 64 VAL N N 15 126.012 0.470 . 1 . . . . 64 VAL N . 6785 1 299 . 1 1 65 65 PRO C C 13 176.854 0.380 . 1 . . . . 65 PRO C . 6785 1 300 . 1 1 65 65 PRO CA C 13 62.866 0.450 . 1 . . . . 65 PRO CA . 6785 1 301 . 1 1 65 65 PRO CB C 13 32.918 0.450 . 1 . . . . 65 PRO CB . 6785 1 302 . 1 1 66 66 ASP H H 1 8.573 0.014 . 1 . . . . 66 ASP H . 6785 1 303 . 1 1 66 66 ASP C C 13 176.094 0.380 . 1 . . . . 66 ASP C . 6785 1 304 . 1 1 66 66 ASP CA C 13 55.222 0.450 . 1 . . . . 66 ASP CA . 6785 1 305 . 1 1 66 66 ASP CB C 13 39.194 0.450 . 1 . . . . 66 ASP CB . 6785 1 306 . 1 1 66 66 ASP N N 15 119.148 0.470 . 1 . . . . 66 ASP N . 6785 1 307 . 1 1 67 67 ARG H H 1 6.901 0.014 . 1 . . . . 67 ARG H . 6785 1 308 . 1 1 67 67 ARG C C 13 176.092 0.380 . 1 . . . . 67 ARG C . 6785 1 309 . 1 1 67 67 ARG CA C 13 56.231 0.450 . 1 . . . . 67 ARG CA . 6785 1 310 . 1 1 67 67 ARG CB C 13 29.308 0.450 . 1 . . . . 67 ARG CB . 6785 1 311 . 1 1 67 67 ARG N N 15 114.585 0.470 . 1 . . . . 67 ARG N . 6785 1 312 . 1 1 68 68 PHE H H 1 7.714 0.014 . 1 . . . . 68 PHE H . 6785 1 313 . 1 1 68 68 PHE C C 13 174.97 0.380 . 1 . . . . 68 PHE C . 6785 1 314 . 1 1 68 68 PHE CA C 13 57.713 0.450 . 1 . . . . 68 PHE CA . 6785 1 315 . 1 1 68 68 PHE CB C 13 40.075 0.450 . 1 . . . . 68 PHE CB . 6785 1 316 . 1 1 68 68 PHE N N 15 120.174 0.470 . 1 . . . . 68 PHE N . 6785 1 317 . 1 1 69 69 SER H H 1 9.022 0.014 . 1 . . . . 69 SER H . 6785 1 318 . 1 1 69 69 SER C C 13 172.334 0.380 . 1 . . . . 69 SER C . 6785 1 319 . 1 1 69 69 SER CA C 13 56.97 0.450 . 1 . . . . 69 SER CA . 6785 1 320 . 1 1 69 69 SER CB C 13 65.489 0.450 . 1 . . . . 69 SER CB . 6785 1 321 . 1 1 69 69 SER N N 15 115.396 0.470 . 1 . . . . 69 SER N . 6785 1 322 . 1 1 70 70 GLY H H 1 8.944 0.014 . 1 . . . . 70 GLY H . 6785 1 323 . 1 1 70 70 GLY C C 13 172.727 0.380 . 1 . . . . 70 GLY C . 6785 1 324 . 1 1 70 70 GLY CA C 13 43.565 0.450 . 1 . . . . 70 GLY CA . 6785 1 325 . 1 1 70 70 GLY N N 15 110.844 0.470 . 1 . . . . 70 GLY N . 6785 1 326 . 1 1 71 71 SER H H 1 8.952 0.014 . 1 . . . . 71 SER H . 6785 1 327 . 1 1 71 71 SER C C 13 173.875 0.380 . 1 . . . . 71 SER C . 6785 1 328 . 1 1 71 71 SER CA C 13 57.06 0.450 . 1 . . . . 71 SER CA . 6785 1 329 . 1 1 71 71 SER CB C 13 65.893 0.450 . 1 . . . . 71 SER CB . 6785 1 330 . 1 1 71 71 SER N N 15 115.232 0.470 . 1 . . . . 71 SER N . 6785 1 331 . 1 1 72 72 GLY H H 1 8.463 0.014 . 1 . . . . 72 GLY H . 6785 1 332 . 1 1 72 72 GLY C C 13 172.338 0.380 . 1 . . . . 72 GLY C . 6785 1 333 . 1 1 72 72 GLY CA C 13 45.078 0.450 . 1 . . . . 72 GLY CA . 6785 1 334 . 1 1 72 72 GLY N N 15 109.879 0.470 . 1 . . . . 72 GLY N . 6785 1 335 . 1 1 73 73 SER H H 1 7.502 0.014 . 1 . . . . 73 SER H . 6785 1 336 . 1 1 73 73 SER C C 13 174.978 0.380 . 1 . . . . 73 SER C . 6785 1 337 . 1 1 73 73 SER CA C 13 57.575 0.450 . 1 . . . . 73 SER CA . 6785 1 338 . 1 1 73 73 SER CB C 13 64.003 0.450 . 1 . . . . 73 SER CB . 6785 1 339 . 1 1 73 73 SER N N 15 110.605 0.470 . 1 . . . . 73 SER N . 6785 1 340 . 1 1 74 74 GLY H H 1 9.046 0.014 . 1 . . . . 74 GLY H . 6785 1 341 . 1 1 74 74 GLY C C 13 171.976 0.380 . 1 . . . . 74 GLY C . 6785 1 342 . 1 1 74 74 GLY CA C 13 48.296 0.450 . 1 . . . . 74 GLY CA . 6785 1 343 . 1 1 74 74 GLY N N 15 112.112 0.470 . 1 . . . . 74 GLY N . 6785 1 344 . 1 1 75 75 THR H H 1 8.1 0.014 . 1 . . . . 75 THR H . 6785 1 345 . 1 1 75 75 THR C C 13 173.858 0.380 . 1 . . . . 75 THR C . 6785 1 346 . 1 1 75 75 THR CA C 13 60.305 0.450 . 1 . . . . 75 THR CA . 6785 1 347 . 1 1 75 75 THR CB C 13 70.723 0.450 . 1 . . . . 75 THR CB . 6785 1 348 . 1 1 75 75 THR N N 15 116.646 0.470 . 1 . . . . 75 THR N . 6785 1 349 . 1 1 76 76 ASP H H 1 7.079 0.014 . 1 . . . . 76 ASP H . 6785 1 350 . 1 1 76 76 ASP C C 13 173.48 0.380 . 1 . . . . 76 ASP C . 6785 1 351 . 1 1 76 76 ASP CA C 13 53.97 0.450 . 1 . . . . 76 ASP CA . 6785 1 352 . 1 1 76 76 ASP CB C 13 43.579 0.450 . 1 . . . . 76 ASP CB . 6785 1 353 . 1 1 76 76 ASP N N 15 122.625 0.470 . 1 . . . . 76 ASP N . 6785 1 354 . 1 1 77 77 PHE H H 1 8.865 0.014 . 1 . . . . 77 PHE H . 6785 1 355 . 1 1 77 77 PHE C C 13 175.71 0.380 . 1 . . . . 77 PHE C . 6785 1 356 . 1 1 77 77 PHE CA C 13 56.969 0.450 . 1 . . . . 77 PHE CA . 6785 1 357 . 1 1 77 77 PHE CB C 13 42.148 0.450 . 1 . . . . 77 PHE CB . 6785 1 358 . 1 1 77 77 PHE N N 15 122.904 0.470 . 1 . . . . 77 PHE N . 6785 1 359 . 1 1 78 78 THR H H 1 8.916 0.014 . 1 . . . . 78 THR H . 6785 1 360 . 1 1 78 78 THR C C 13 171.963 0.380 . 1 . . . . 78 THR C . 6785 1 361 . 1 1 78 78 THR CA C 13 61.437 0.450 . 1 . . . . 78 THR CA . 6785 1 362 . 1 1 78 78 THR CB C 13 72.471 0.450 . 1 . . . . 78 THR CB . 6785 1 363 . 1 1 78 78 THR N N 15 118.612 0.470 . 1 . . . . 78 THR N . 6785 1 364 . 1 1 79 79 LEU H H 1 8.67 0.014 . 1 . . . . 79 LEU H . 6785 1 365 . 1 1 79 79 LEU C C 13 173.834 0.380 . 1 . . . . 79 LEU C . 6785 1 366 . 1 1 79 79 LEU CA C 13 52.829 0.450 . 1 . . . . 79 LEU CA . 6785 1 367 . 1 1 79 79 LEU CB C 13 40.257 0.450 . 1 . . . . 79 LEU CB . 6785 1 368 . 1 1 79 79 LEU N N 15 130.389 0.470 . 1 . . . . 79 LEU N . 6785 1 369 . 1 1 80 80 LYS H H 1 8.971 0.014 . 1 . . . . 80 LYS H . 6785 1 370 . 1 1 80 80 LYS C C 13 174.982 0.380 . 1 . . . . 80 LYS C . 6785 1 371 . 1 1 80 80 LYS CA C 13 53.978 0.450 . 1 . . . . 80 LYS CA . 6785 1 372 . 1 1 80 80 LYS CB C 13 34.656 0.450 . 1 . . . . 80 LYS CB . 6785 1 373 . 1 1 80 80 LYS N N 15 126.643 0.470 . 1 . . . . 80 LYS N . 6785 1 374 . 1 1 81 81 ILE H H 1 8.644 0.014 . 1 . . . . 81 ILE H . 6785 1 375 . 1 1 81 81 ILE C C 13 177.23 0.380 . 1 . . . . 81 ILE C . 6785 1 376 . 1 1 81 81 ILE CA C 13 59.338 0.450 . 1 . . . . 81 ILE CA . 6785 1 377 . 1 1 81 81 ILE CB C 13 38.422 0.450 . 1 . . . . 81 ILE CB . 6785 1 378 . 1 1 81 81 ILE N N 15 123.877 0.470 . 1 . . . . 81 ILE N . 6785 1 379 . 1 1 82 82 SER H H 1 9.042 0.014 . 1 . . . . 82 SER H . 6785 1 380 . 1 1 82 82 SER C C 13 174.208 0.380 . 1 . . . . 82 SER C . 6785 1 381 . 1 1 82 82 SER CA C 13 60.392 0.450 . 1 . . . . 82 SER CA . 6785 1 382 . 1 1 82 82 SER CB C 13 62.567 0.450 . 1 . . . . 82 SER CB . 6785 1 383 . 1 1 82 82 SER N N 15 122.454 0.470 . 1 . . . . 82 SER N . 6785 1 384 . 1 1 83 83 ARG H H 1 6.469 0.014 . 1 . . . . 83 ARG H . 6785 1 385 . 1 1 83 83 ARG C C 13 173.891 0.380 . 1 . . . . 83 ARG C . 6785 1 386 . 1 1 83 83 ARG CA C 13 55.154 0.450 . 1 . . . . 83 ARG CA . 6785 1 387 . 1 1 83 83 ARG CB C 13 30.482 0.450 . 1 . . . . 83 ARG CB . 6785 1 388 . 1 1 83 83 ARG N N 15 119.698 0.470 . 1 . . . . 83 ARG N . 6785 1 389 . 1 1 84 84 VAL H H 1 8.679 0.014 . 1 . . . . 84 VAL H . 6785 1 390 . 1 1 84 84 VAL C C 13 176.468 0.380 . 1 . . . . 84 VAL C . 6785 1 391 . 1 1 84 84 VAL CA C 13 63.824 0.450 . 1 . . . . 84 VAL CA . 6785 1 392 . 1 1 84 84 VAL CB C 13 31.871 0.450 . 1 . . . . 84 VAL CB . 6785 1 393 . 1 1 84 84 VAL N N 15 124.389 0.470 . 1 . . . . 84 VAL N . 6785 1 394 . 1 1 85 85 GLU H H 1 9.295 0.014 . 1 . . . . 85 GLU H . 6785 1 395 . 1 1 85 85 GLU C C 13 177.226 0.380 . 1 . . . . 85 GLU C . 6785 1 396 . 1 1 85 85 GLU CA C 13 53.574 0.450 . 1 . . . . 85 GLU CA . 6785 1 397 . 1 1 85 85 GLU CB C 13 31.132 0.450 . 1 . . . . 85 GLU CB . 6785 1 398 . 1 1 85 85 GLU N N 15 130.006 0.470 . 1 . . . . 85 GLU N . 6785 1 399 . 1 1 86 86 ALA H H 1 9.127 0.014 . 1 . . . . 86 ALA H . 6785 1 400 . 1 1 86 86 ALA C C 13 180.588 0.380 . 1 . . . . 86 ALA C . 6785 1 401 . 1 1 86 86 ALA CA C 13 55.337 0.450 . 1 . . . . 86 ALA CA . 6785 1 402 . 1 1 86 86 ALA CB C 13 16.828 0.450 . 1 . . . . 86 ALA CB . 6785 1 403 . 1 1 86 86 ALA N N 15 124.567 0.470 . 1 . . . . 86 ALA N . 6785 1 404 . 1 1 87 87 GLU H H 1 8.523 0.014 . 1 . . . . 87 GLU H . 6785 1 405 . 1 1 87 87 GLU C C 13 176.081 0.380 . 1 . . . . 87 GLU C . 6785 1 406 . 1 1 87 87 GLU CA C 13 57.253 0.450 . 1 . . . . 87 GLU CA . 6785 1 407 . 1 1 87 87 GLU CB C 13 28.276 0.450 . 1 . . . . 87 GLU CB . 6785 1 408 . 1 1 87 87 GLU N N 15 114.506 0.470 . 1 . . . . 87 GLU N . 6785 1 409 . 1 1 88 88 ASP H H 1 8.088 0.014 . 1 . . . . 88 ASP H . 6785 1 410 . 1 1 88 88 ASP C C 13 176.849 0.380 . 1 . . . . 88 ASP C . 6785 1 411 . 1 1 88 88 ASP CA C 13 53.955 0.450 . 1 . . . . 88 ASP CA . 6785 1 412 . 1 1 88 88 ASP CB C 13 40.61 0.450 . 1 . . . . 88 ASP CB . 6785 1 413 . 1 1 88 88 ASP N N 15 121.11 0.470 . 1 . . . . 88 ASP N . 6785 1 414 . 1 1 89 89 LEU H H 1 7.086 0.014 . 1 . . . . 89 LEU H . 6785 1 415 . 1 1 89 89 LEU C C 13 176.099 0.380 . 1 . . . . 89 LEU C . 6785 1 416 . 1 1 89 89 LEU CA C 13 55.804 0.450 . 1 . . . . 89 LEU CA . 6785 1 417 . 1 1 89 89 LEU CB C 13 40.017 0.450 . 1 . . . . 89 LEU CB . 6785 1 418 . 1 1 89 89 LEU N N 15 118.553 0.470 . 1 . . . . 89 LEU N . 6785 1 419 . 1 1 90 90 GLY H H 1 7.664 0.014 . 1 . . . . 90 GLY H . 6785 1 420 . 1 1 90 90 GLY C C 13 170.462 0.380 . 1 . . . . 90 GLY C . 6785 1 421 . 1 1 90 90 GLY CA C 13 44.12 0.450 . 1 . . . . 90 GLY CA . 6785 1 422 . 1 1 90 90 GLY N N 15 108.612 0.470 . 1 . . . . 90 GLY N . 6785 1 423 . 1 1 91 91 VAL H H 1 8.038 0.014 . 1 . . . . 91 VAL H . 6785 1 424 . 1 1 91 91 VAL C C 13 174.219 0.380 . 1 . . . . 91 VAL C . 6785 1 425 . 1 1 91 91 VAL CA C 13 60.987 0.450 . 1 . . . . 91 VAL CA . 6785 1 426 . 1 1 91 91 VAL CB C 13 32.55 0.450 . 1 . . . . 91 VAL CB . 6785 1 427 . 1 1 91 91 VAL N N 15 120.745 0.470 . 1 . . . . 91 VAL N . 6785 1 428 . 1 1 92 92 TYR H H 1 9.131 0.014 . 1 . . . . 92 TYR H . 6785 1 429 . 1 1 92 92 TYR C C 13 177.604 0.380 . 1 . . . . 92 TYR C . 6785 1 430 . 1 1 92 92 TYR CA C 13 56.467 0.450 . 1 . . . . 92 TYR CA . 6785 1 431 . 1 1 92 92 TYR CB C 13 41.513 0.450 . 1 . . . . 92 TYR CB . 6785 1 432 . 1 1 92 92 TYR N N 15 126.933 0.470 . 1 . . . . 92 TYR N . 6785 1 433 . 1 1 93 93 TYR H H 1 9.917 0.014 . 1 . . . . 93 TYR H . 6785 1 434 . 1 1 93 93 TYR C C 13 176.11 0.380 . 1 . . . . 93 TYR C . 6785 1 435 . 1 1 93 93 TYR CA C 13 57.21 0.450 . 1 . . . . 93 TYR CA . 6785 1 436 . 1 1 93 93 TYR CB C 13 42.739 0.450 . 1 . . . . 93 TYR CB . 6785 1 437 . 1 1 93 93 TYR N N 15 121.975 0.470 . 1 . . . . 93 TYR N . 6785 1 438 . 1 1 94 94 CYS H H 1 7.833 0.014 . 1 . . . . 94 CYS H . 6785 1 439 . 1 1 94 94 CYS C C 13 173.438 0.380 . 1 . . . . 94 CYS C . 6785 1 440 . 1 1 94 94 CYS CA C 13 53.417 0.450 . 1 . . . . 94 CYS CA . 6785 1 441 . 1 1 94 94 CYS CB C 13 44.658 0.450 . 1 . . . . 94 CYS CB . 6785 1 442 . 1 1 94 94 CYS N N 15 116.956 0.470 . 1 . . . . 94 CYS N . 6785 1 443 . 1 1 95 95 PHE H H 1 8.788 0.014 . 1 . . . . 95 PHE H . 6785 1 444 . 1 1 95 95 PHE C C 13 172.234 0.380 . 1 . . . . 95 PHE C . 6785 1 445 . 1 1 95 95 PHE CA C 13 56.026 0.450 . 1 . . . . 95 PHE CA . 6785 1 446 . 1 1 95 95 PHE CB C 13 42.939 0.450 . 1 . . . . 95 PHE CB . 6785 1 447 . 1 1 95 95 PHE N N 15 124.21 0.470 . 1 . . . . 95 PHE N . 6785 1 448 . 1 1 96 96 GLN H H 1 8.549 0.014 . 1 . . . . 96 GLN H . 6785 1 449 . 1 1 96 96 GLN C C 13 172.718 0.380 . 1 . . . . 96 GLN C . 6785 1 450 . 1 1 96 96 GLN CA C 13 50.277 0.450 . 1 . . . . 96 GLN CA . 6785 1 451 . 1 1 96 96 GLN CB C 13 28.798 0.450 . 1 . . . . 96 GLN CB . 6785 1 452 . 1 1 96 96 GLN N N 15 125.453 0.470 . 1 . . . . 96 GLN N . 6785 1 453 . 1 1 97 97 GLY H H 1 8.845 0.014 . 1 . . . . 97 GLY H . 6785 1 454 . 1 1 97 97 GLY C C 13 176.098 0.380 . 1 . . . . 97 GLY C . 6785 1 455 . 1 1 97 97 GLY CA C 13 43.254 0.450 . 1 . . . . 97 GLY CA . 6785 1 456 . 1 1 97 97 GLY N N 15 108.672 0.470 . 1 . . . . 97 GLY N . 6785 1 457 . 1 1 98 98 SER H H 1 7.977 0.014 . 1 . . . . 98 SER H . 6785 1 458 . 1 1 98 98 SER C C 13 172.731 0.380 . 1 . . . . 98 SER C . 6785 1 459 . 1 1 98 98 SER CA C 13 60.502 0.450 . 1 . . . . 98 SER CA . 6785 1 460 . 1 1 98 98 SER CB C 13 65.369 0.450 . 1 . . . . 98 SER CB . 6785 1 461 . 1 1 98 98 SER N N 15 120.212 0.470 . 1 . . . . 98 SER N . 6785 1 462 . 1 1 99 99 HIS H H 1 8.69 0.014 . 1 . . . . 99 HIS H . 6785 1 463 . 1 1 99 99 HIS C C 13 173.48 0.380 . 1 . . . . 99 HIS C . 6785 1 464 . 1 1 99 99 HIS CA C 13 53.035 0.450 . 1 . . . . 99 HIS CA . 6785 1 465 . 1 1 99 99 HIS CB C 13 31.872 0.450 . 1 . . . . 99 HIS CB . 6785 1 466 . 1 1 99 99 HIS N N 15 119.095 0.470 . 1 . . . . 99 HIS N . 6785 1 467 . 1 1 100 100 VAL H H 1 8.14 0.014 . 1 . . . . 100 VAL H . 6785 1 468 . 1 1 100 100 VAL CA C 13 59.759 0.450 . 1 . . . . 100 VAL CA . 6785 1 469 . 1 1 100 100 VAL CB C 13 31.396 0.450 . 1 . . . . 100 VAL CB . 6785 1 470 . 1 1 100 100 VAL N N 15 121.676 0.470 . 1 . . . . 100 VAL N . 6785 1 471 . 1 1 102 102 PRO C C 13 175.732 0.380 . 1 . . . . 102 PRO C . 6785 1 472 . 1 1 102 102 PRO CA C 13 62.831 0.450 . 1 . . . . 102 PRO CA . 6785 1 473 . 1 1 103 103 THR H H 1 7.612 0.014 . 1 . . . . 103 THR H . 6785 1 474 . 1 1 103 103 THR C C 13 171.986 0.380 . 1 . . . . 103 THR C . 6785 1 475 . 1 1 103 103 THR CA C 13 60.376 0.450 . 1 . . . . 103 THR CA . 6785 1 476 . 1 1 103 103 THR CB C 13 73.754 0.450 . 1 . . . . 103 THR CB . 6785 1 477 . 1 1 103 103 THR N N 15 113.12 0.470 . 1 . . . . 103 THR N . 6785 1 478 . 1 1 104 104 PHE H H 1 9.454 0.014 . 1 . . . . 104 PHE H . 6785 1 479 . 1 1 104 104 PHE C C 13 179.11 0.380 . 1 . . . . 104 PHE C . 6785 1 480 . 1 1 104 104 PHE CA C 13 56.87 0.450 . 1 . . . . 104 PHE CA . 6785 1 481 . 1 1 104 104 PHE CB C 13 42.022 0.450 . 1 . . . . 104 PHE CB . 6785 1 482 . 1 1 104 104 PHE N N 15 121.197 0.470 . 1 . . . . 104 PHE N . 6785 1 483 . 1 1 105 105 GLY H H 1 9.281 0.014 . 1 . . . . 105 GLY H . 6785 1 484 . 1 1 105 105 GLY C C 13 174.837 0.380 . 1 . . . . 105 GLY C . 6785 1 485 . 1 1 105 105 GLY CA C 13 44.5 0.450 . 1 . . . . 105 GLY CA . 6785 1 486 . 1 1 105 105 GLY N N 15 108.877 0.470 . 1 . . . . 105 GLY N . 6785 1 487 . 1 1 106 106 GLY H H 1 8.409 0.014 . 1 . . . . 106 GLY H . 6785 1 488 . 1 1 106 106 GLY C C 13 174.978 0.380 . 1 . . . . 106 GLY C . 6785 1 489 . 1 1 106 106 GLY CA C 13 46.134 0.450 . 1 . . . . 106 GLY CA . 6785 1 490 . 1 1 106 106 GLY N N 15 104.863 0.470 . 1 . . . . 106 GLY N . 6785 1 491 . 1 1 107 107 GLY H H 1 7.029 0.014 . 1 . . . . 107 GLY H . 6785 1 492 . 1 1 107 107 GLY C C 13 173.086 0.380 . 1 . . . . 107 GLY C . 6785 1 493 . 1 1 107 107 GLY CA C 13 44.131 0.450 . 1 . . . . 107 GLY CA . 6785 1 494 . 1 1 107 107 GLY N N 15 107.273 0.470 . 1 . . . . 107 GLY N . 6785 1 495 . 1 1 108 108 THR H H 1 8.33 0.014 . 1 . . . . 108 THR H . 6785 1 496 . 1 1 108 108 THR C C 13 173.483 0.380 . 1 . . . . 108 THR C . 6785 1 497 . 1 1 108 108 THR CA C 13 61.394 0.450 . 1 . . . . 108 THR CA . 6785 1 498 . 1 1 108 108 THR CB C 13 72.962 0.450 . 1 . . . . 108 THR CB . 6785 1 499 . 1 1 108 108 THR N N 15 120.171 0.470 . 1 . . . . 108 THR N . 6785 1 500 . 1 1 109 109 LYS H H 1 8.521 0.014 . 1 . . . . 109 LYS H . 6785 1 501 . 1 1 109 109 LYS C C 13 173.522 0.380 . 1 . . . . 109 LYS C . 6785 1 502 . 1 1 109 109 LYS CA C 13 55.699 0.450 . 1 . . . . 109 LYS CA . 6785 1 503 . 1 1 109 109 LYS CB C 13 32.654 0.450 . 1 . . . . 109 LYS CB . 6785 1 504 . 1 1 109 109 LYS N N 15 129.382 0.470 . 1 . . . . 109 LYS N . 6785 1 505 . 1 1 110 110 LEU H H 1 9.202 0.014 . 1 . . . . 110 LEU H . 6785 1 506 . 1 1 110 110 LEU C C 13 175.335 0.380 . 1 . . . . 110 LEU C . 6785 1 507 . 1 1 110 110 LEU CA C 13 54.704 0.450 . 1 . . . . 110 LEU CA . 6785 1 508 . 1 1 110 110 LEU CB C 13 43.295 0.450 . 1 . . . . 110 LEU CB . 6785 1 509 . 1 1 110 110 LEU N N 15 133.316 0.470 . 1 . . . . 110 LEU N . 6785 1 510 . 1 1 111 111 GLU H H 1 8.18 0.014 . 1 . . . . 111 GLU H . 6785 1 511 . 1 1 111 111 GLU C C 13 173.479 0.380 . 1 . . . . 111 GLU C . 6785 1 512 . 1 1 111 111 GLU CA C 13 53.309 0.450 . 1 . . . . 111 GLU CA . 6785 1 513 . 1 1 111 111 GLU CB C 13 32.984 0.450 . 1 . . . . 111 GLU CB . 6785 1 514 . 1 1 111 111 GLU N N 15 124.999 0.470 . 1 . . . . 111 GLU N . 6785 1 515 . 1 1 112 112 ILE H H 1 8.329 0.014 . 1 . . . . 112 ILE H . 6785 1 516 . 1 1 112 112 ILE C C 13 176.854 0.380 . 1 . . . . 112 ILE C . 6785 1 517 . 1 1 112 112 ILE CA C 13 58.905 0.450 . 1 . . . . 112 ILE CA . 6785 1 518 . 1 1 112 112 ILE CB C 13 37.499 0.450 . 1 . . . . 112 ILE CB . 6785 1 519 . 1 1 112 112 ILE N N 15 121.798 0.470 . 1 . . . . 112 ILE N . 6785 1 520 . 1 1 113 113 LYS H H 1 8.364 0.014 . 1 . . . . 113 LYS H . 6785 1 521 . 1 1 113 113 LYS C C 13 175.724 0.380 . 1 . . . . 113 LYS C . 6785 1 522 . 1 1 113 113 LYS CA C 13 56.057 0.450 . 1 . . . . 113 LYS CA . 6785 1 523 . 1 1 113 113 LYS CB C 13 32.566 0.450 . 1 . . . . 113 LYS CB . 6785 1 524 . 1 1 113 113 LYS N N 15 128.736 0.470 . 1 . . . . 113 LYS N . 6785 1 525 . 1 1 114 114 ARG H H 1 8.578 0.014 . 1 . . . . 114 ARG H . 6785 1 526 . 1 1 114 114 ARG C C 13 174.964 0.380 . 1 . . . . 114 ARG C . 6785 1 527 . 1 1 114 114 ARG CA C 13 55.6 0.450 . 1 . . . . 114 ARG CA . 6785 1 528 . 1 1 114 114 ARG CB C 13 30.087 0.450 . 1 . . . . 114 ARG CB . 6785 1 stop_ save_ save_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 6785 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 1H15N_HSQC 3 $sample_3 isotropic 6785 2 2 TROSY-HNCA 3 $sample_3 isotropic 6785 2 3 TROSY-HNCOCA 3 $sample_3 isotropic 6785 2 6 TROSY-HNCACB 3 $sample_3 isotropic 6785 2 7 TROSY-HNCOCACB 3 $sample_3 isotropic 6785 2 8 TROSY-HNCO 4 $sample_4 isotropic 6785 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 6785 2 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 . 2 2 2 2 GLN C C 13 175.309 0.380 . 1 . . . . 2 GLN C . 6785 2 2 . 2 2 2 2 GLN CA C 13 55.6 0.460 . 1 . . . . 2 GLN CA . 6785 2 3 . 2 2 2 2 GLN CB C 13 29.277 0.460 . 1 . . . . 2 GLN CB . 6785 2 4 . 2 2 3 3 VAL H H 1 8.339 0.015 . 1 . . . . 3 VAL H . 6785 2 5 . 2 2 3 3 VAL C C 13 175.719 0.380 . 1 . . . . 3 VAL C . 6785 2 6 . 2 2 3 3 VAL CA C 13 62.013 0.460 . 1 . . . . 3 VAL CA . 6785 2 7 . 2 2 3 3 VAL CB C 13 31.695 0.460 . 1 . . . . 3 VAL CB . 6785 2 8 . 2 2 3 3 VAL N N 15 123.379 0.440 . 1 . . . . 3 VAL N . 6785 2 9 . 2 2 4 4 GLN H H 1 8.475 0.015 . 1 . . . . 4 GLN H . 6785 2 10 . 2 2 4 4 GLN C C 13 173.098 0.380 . 1 . . . . 4 GLN C . 6785 2 11 . 2 2 4 4 GLN CA C 13 55.051 0.460 . 1 . . . . 4 GLN CA . 6785 2 12 . 2 2 4 4 GLN CB C 13 32.841 0.460 . 1 . . . . 4 GLN CB . 6785 2 13 . 2 2 4 4 GLN N N 15 124.738 0.440 . 1 . . . . 4 GLN N . 6785 2 14 . 2 2 5 5 LEU H H 1 8.394 0.015 . 1 . . . . 5 LEU H . 6785 2 15 . 2 2 5 5 LEU CA C 13 53.282 0.460 . 1 . . . . 5 LEU CA . 6785 2 16 . 2 2 5 5 LEU CB C 13 43.231 0.460 . 1 . . . . 5 LEU CB . 6785 2 17 . 2 2 5 5 LEU N N 15 123.398 0.440 . 1 . . . . 5 LEU N . 6785 2 18 . 2 2 7 7 GLU C C 13 176.86 0.380 . 1 . . . . 7 GLU C . 6785 2 19 . 2 2 7 7 GLU CA C 13 56.449 0.460 . 1 . . . . 7 GLU CA . 6785 2 20 . 2 2 8 8 SER H H 1 9.305 0.015 . 1 . . . . 8 SER H . 6785 2 21 . 2 2 8 8 SER C C 13 173.469 0.380 . 1 . . . . 8 SER C . 6785 2 22 . 2 2 8 8 SER CA C 13 57.679 0.460 . 1 . . . . 8 SER CA . 6785 2 23 . 2 2 8 8 SER CB C 13 65.44 0.460 . 1 . . . . 8 SER CB . 6785 2 24 . 2 2 8 8 SER N N 15 115.109 0.440 . 1 . . . . 8 SER N . 6785 2 25 . 2 2 9 9 GLY H H 1 8.597 0.015 . 1 . . . . 9 GLY H . 6785 2 26 . 2 2 9 9 GLY C C 13 174.617 0.380 . 1 . . . . 9 GLY C . 6785 2 27 . 2 2 9 9 GLY CA C 13 44.68 0.460 . 1 . . . . 9 GLY CA . 6785 2 28 . 2 2 9 9 GLY N N 15 108.059 0.440 . 1 . . . . 9 GLY N . 6785 2 29 . 2 2 10 10 GLY H H 1 7.666 0.015 . 1 . . . . 10 GLY H . 6785 2 30 . 2 2 10 10 GLY C C 13 173.094 0.380 . 1 . . . . 10 GLY C . 6785 2 31 . 2 2 10 10 GLY CA C 13 45.031 0.460 . 1 . . . . 10 GLY CA . 6785 2 32 . 2 2 10 10 GLY N N 15 106.421 0.440 . 1 . . . . 10 GLY N . 6785 2 33 . 2 2 11 11 GLY H H 1 7.502 0.015 . 1 . . . . 11 GLY H . 6785 2 34 . 2 2 11 11 GLY C C 13 170.866 0.380 . 1 . . . . 11 GLY C . 6785 2 35 . 2 2 11 11 GLY CA C 13 44.798 0.460 . 1 . . . . 11 GLY CA . 6785 2 36 . 2 2 11 11 GLY N N 15 107.729 0.440 . 1 . . . . 11 GLY N . 6785 2 37 . 2 2 12 12 LEU H H 1 8.179 0.015 . 1 . . . . 12 LEU H . 6785 2 38 . 2 2 12 12 LEU C C 13 176.488 0.380 . 1 . . . . 12 LEU C . 6785 2 39 . 2 2 12 12 LEU CA C 13 54.055 0.460 . 1 . . . . 12 LEU CA . 6785 2 40 . 2 2 12 12 LEU CB C 13 42.64 0.460 . 1 . . . . 12 LEU CB . 6785 2 41 . 2 2 12 12 LEU N N 15 123.924 0.440 . 1 . . . . 12 LEU N . 6785 2 42 . 2 2 13 13 VAL H H 1 8.996 0.015 . 1 . . . . 13 VAL H . 6785 2 43 . 2 2 13 13 VAL C C 13 173.089 0.380 . 1 . . . . 13 VAL C . 6785 2 44 . 2 2 13 13 VAL CA C 13 59.127 0.460 . 1 . . . . 13 VAL CA . 6785 2 45 . 2 2 13 13 VAL CB C 13 34.896 0.460 . 1 . . . . 13 VAL CB . 6785 2 46 . 2 2 13 13 VAL N N 15 124.342 0.440 . 1 . . . . 13 VAL N . 6785 2 47 . 2 2 14 14 LYS H H 1 8.091 0.015 . 1 . . . . 14 LYS H . 6785 2 48 . 2 2 14 14 LYS CA C 13 54.138 0.460 . 1 . . . . 14 LYS CA . 6785 2 49 . 2 2 14 14 LYS CB C 13 31.145 0.460 . 1 . . . . 14 LYS CB . 6785 2 50 . 2 2 14 14 LYS N N 15 123.52 0.440 . 1 . . . . 14 LYS N . 6785 2 51 . 2 2 15 15 PRO C C 13 177.982 0.380 . 1 . . . . 15 PRO C . 6785 2 52 . 2 2 15 15 PRO CA C 13 63.403 0.460 . 1 . . . . 15 PRO CA . 6785 2 53 . 2 2 15 15 PRO CB C 13 30.37 0.460 . 1 . . . . 15 PRO CB . 6785 2 54 . 2 2 16 16 GLY H H 1 9.871 0.015 . 1 . . . . 16 GLY H . 6785 2 55 . 2 2 16 16 GLY C C 13 175.346 0.380 . 1 . . . . 16 GLY C . 6785 2 56 . 2 2 16 16 GLY CA C 13 44.638 0.460 . 1 . . . . 16 GLY CA . 6785 2 57 . 2 2 16 16 GLY N N 15 114.708 0.440 . 1 . . . . 16 GLY N . 6785 2 58 . 2 2 17 17 GLY H H 1 8.487 0.015 . 1 . . . . 17 GLY H . 6785 2 59 . 2 2 17 17 GLY C C 13 170.843 0.380 . 1 . . . . 17 GLY C . 6785 2 60 . 2 2 17 17 GLY CA C 13 44.47 0.460 . 1 . . . . 17 GLY CA . 6785 2 61 . 2 2 17 17 GLY N N 15 109.884 0.440 . 1 . . . . 17 GLY N . 6785 2 62 . 2 2 18 18 SER H H 1 7.93 0.015 . 1 . . . . 18 SER H . 6785 2 63 . 2 2 18 18 SER C C 13 172.725 0.380 . 1 . . . . 18 SER C . 6785 2 64 . 2 2 18 18 SER CA C 13 56.221 0.460 . 1 . . . . 18 SER CA . 6785 2 65 . 2 2 18 18 SER CB C 13 66.851 0.460 . 1 . . . . 18 SER CB . 6785 2 66 . 2 2 18 18 SER N N 15 110.339 0.440 . 1 . . . . 18 SER N . 6785 2 67 . 2 2 19 19 LEU H H 1 8.344 0.015 . 1 . . . . 19 LEU H . 6785 2 68 . 2 2 19 19 LEU C C 13 173.844 0.380 . 1 . . . . 19 LEU C . 6785 2 69 . 2 2 19 19 LEU CA C 13 54.708 0.460 . 1 . . . . 19 LEU CA . 6785 2 70 . 2 2 19 19 LEU CB C 13 46.93 0.460 . 1 . . . . 19 LEU CB . 6785 2 71 . 2 2 19 19 LEU N N 15 121.725 0.440 . 1 . . . . 19 LEU N . 6785 2 72 . 2 2 20 20 LYS H H 1 8.303 0.015 . 1 . . . . 20 LYS H . 6785 2 73 . 2 2 20 20 LYS C C 13 175.351 0.380 . 1 . . . . 20 LYS C . 6785 2 74 . 2 2 20 20 LYS CA C 13 54.746 0.460 . 1 . . . . 20 LYS CA . 6785 2 75 . 2 2 20 20 LYS CB C 13 33.699 0.460 . 1 . . . . 20 LYS CB . 6785 2 76 . 2 2 20 20 LYS N N 15 124.325 0.440 . 1 . . . . 20 LYS N . 6785 2 77 . 2 2 21 21 LEU H H 1 8.796 0.015 . 1 . . . . 21 LEU H . 6785 2 78 . 2 2 21 21 LEU C C 13 176.854 0.380 . 1 . . . . 21 LEU C . 6785 2 79 . 2 2 21 21 LEU CA C 13 53.005 0.460 . 1 . . . . 21 LEU CA . 6785 2 80 . 2 2 21 21 LEU CB C 13 42.738 0.460 . 1 . . . . 21 LEU CB . 6785 2 81 . 2 2 21 21 LEU N N 15 127.019 0.440 . 1 . . . . 21 LEU N . 6785 2 82 . 2 2 22 22 SER H H 1 8.849 0.015 . 1 . . . . 22 SER H . 6785 2 83 . 2 2 22 22 SER C C 13 173.382 0.380 . 1 . . . . 22 SER C . 6785 2 84 . 2 2 22 22 SER CA C 13 56.842 0.460 . 1 . . . . 22 SER CA . 6785 2 85 . 2 2 22 22 SER CB C 13 66.412 0.460 . 1 . . . . 22 SER CB . 6785 2 86 . 2 2 22 22 SER N N 15 114.612 0.440 . 1 . . . . 22 SER N . 6785 2 87 . 2 2 23 23 CYS H H 1 9.165 0.015 . 1 . . . . 23 CYS H . 6785 2 88 . 2 2 23 23 CYS CA C 13 54.273 0.460 . 1 . . . . 23 CYS CA . 6785 2 89 . 2 2 23 23 CYS CB C 13 42.82 0.460 . 1 . . . . 23 CYS CB . 6785 2 90 . 2 2 23 23 CYS N N 15 124.003 0.440 . 1 . . . . 23 CYS N . 6785 2 91 . 2 2 24 24 ALA C C 13 176.46 0.380 . 1 . . . . 24 ALA C . 6785 2 92 . 2 2 24 24 ALA CA C 13 51.279 0.460 . 1 . . . . 24 ALA CA . 6785 2 93 . 2 2 24 24 ALA CB C 13 19.117 0.460 . 1 . . . . 24 ALA CB . 6785 2 94 . 2 2 25 25 ALA H H 1 8.377 0.015 . 1 . . . . 25 ALA H . 6785 2 95 . 2 2 25 25 ALA C C 13 176.576 0.380 . 1 . . . . 25 ALA C . 6785 2 96 . 2 2 25 25 ALA CA C 13 50.593 0.460 . 1 . . . . 25 ALA CA . 6785 2 97 . 2 2 25 25 ALA CB C 13 22.513 0.460 . 1 . . . . 25 ALA CB . 6785 2 98 . 2 2 25 25 ALA N N 15 128.299 0.440 . 1 . . . . 25 ALA N . 6785 2 99 . 2 2 26 26 SER H H 1 8.841 0.015 . 1 . . . . 26 SER H . 6785 2 100 . 2 2 26 26 SER C C 13 174.52 0.380 . 1 . . . . 26 SER C . 6785 2 101 . 2 2 26 26 SER CA C 13 57.493 0.460 . 1 . . . . 26 SER CA . 6785 2 102 . 2 2 26 26 SER CB C 13 65.316 0.460 . 1 . . . . 26 SER CB . 6785 2 103 . 2 2 26 26 SER N N 15 115.573 0.440 . 1 . . . . 26 SER N . 6785 2 104 . 2 2 27 27 GLY H H 1 8.78 0.015 . 1 . . . . 27 GLY H . 6785 2 105 . 2 2 27 27 GLY C C 13 173.117 0.380 . 1 . . . . 27 GLY C . 6785 2 106 . 2 2 27 27 GLY CA C 13 45.617 0.460 . 1 . . . . 27 GLY CA . 6785 2 107 . 2 2 27 27 GLY N N 15 109.263 0.440 . 1 . . . . 27 GLY N . 6785 2 108 . 2 2 28 28 PHE H H 1 7.389 0.015 . 1 . . . . 28 PHE H . 6785 2 109 . 2 2 28 28 PHE C C 13 173.089 0.380 . 1 . . . . 28 PHE C . 6785 2 110 . 2 2 28 28 PHE CA C 13 54.684 0.460 . 1 . . . . 28 PHE CA . 6785 2 111 . 2 2 28 28 PHE CB C 13 39.532 0.460 . 1 . . . . 28 PHE CB . 6785 2 112 . 2 2 28 28 PHE N N 15 113.338 0.440 . 1 . . . . 28 PHE N . 6785 2 113 . 2 2 29 29 THR H H 1 9.185 0.015 . 1 . . . . 29 THR H . 6785 2 114 . 2 2 29 29 THR C C 13 174.608 0.380 . 1 . . . . 29 THR C . 6785 2 115 . 2 2 29 29 THR CA C 13 60.582 0.460 . 1 . . . . 29 THR CA . 6785 2 116 . 2 2 29 29 THR N N 15 116.437 0.440 . 1 . . . . 29 THR N . 6785 2 117 . 2 2 30 30 PHE H H 1 7.915 0.015 . 1 . . . . 30 PHE H . 6785 2 118 . 2 2 30 30 PHE C C 13 176.095 0.380 . 1 . . . . 30 PHE C . 6785 2 119 . 2 2 30 30 PHE CA C 13 58.87 0.460 . 1 . . . . 30 PHE CA . 6785 2 120 . 2 2 30 30 PHE N N 15 129.757 0.440 . 1 . . . . 30 PHE N . 6785 2 121 . 2 2 31 31 SER H H 1 8.41 0.015 . 1 . . . . 31 SER H . 6785 2 122 . 2 2 31 31 SER C C 13 174.635 0.380 . 1 . . . . 31 SER C . 6785 2 123 . 2 2 31 31 SER CA C 13 60.226 0.460 . 1 . . . . 31 SER CA . 6785 2 124 . 2 2 31 31 SER CB C 13 62.841 0.460 . 1 . . . . 31 SER CB . 6785 2 125 . 2 2 31 31 SER N N 15 110.739 0.440 . 1 . . . . 31 SER N . 6785 2 126 . 2 2 32 32 ASN H H 1 7.735 0.015 . 1 . . . . 32 ASN H . 6785 2 127 . 2 2 32 32 ASN C C 13 173.467 0.380 . 1 . . . . 32 ASN C . 6785 2 128 . 2 2 32 32 ASN CA C 13 52.855 0.460 . 1 . . . . 32 ASN CA . 6785 2 129 . 2 2 32 32 ASN CB C 13 39.415 0.460 . 1 . . . . 32 ASN CB . 6785 2 130 . 2 2 32 32 ASN N N 15 117.697 0.440 . 1 . . . . 32 ASN N . 6785 2 131 . 2 2 33 33 TYR H H 1 7.526 0.015 . 1 . . . . 33 TYR H . 6785 2 132 . 2 2 33 33 TYR CA C 13 58.077 0.460 . 1 . . . . 33 TYR CA . 6785 2 133 . 2 2 33 33 TYR CB C 13 41.792 0.460 . 1 . . . . 33 TYR CB . 6785 2 134 . 2 2 33 33 TYR N N 15 115.916 0.440 . 1 . . . . 33 TYR N . 6785 2 135 . 2 2 34 34 ALA C C 13 174.608 0.380 . 1 . . . . 34 ALA C . 6785 2 136 . 2 2 34 34 ALA CA C 13 51.369 0.460 . 1 . . . . 34 ALA CA . 6785 2 137 . 2 2 34 34 ALA CB C 13 20.743 0.460 . 1 . . . . 34 ALA CB . 6785 2 138 . 2 2 35 35 MET H H 1 8.635 0.015 . 1 . . . . 35 MET H . 6785 2 139 . 2 2 35 35 MET C C 13 172.727 0.380 . 1 . . . . 35 MET C . 6785 2 140 . 2 2 35 35 MET CA C 13 51.984 0.460 . 1 . . . . 35 MET CA . 6785 2 141 . 2 2 35 35 MET CB C 13 36.64 0.460 . 1 . . . . 35 MET CB . 6785 2 142 . 2 2 35 35 MET N N 15 115.476 0.440 . 1 . . . . 35 MET N . 6785 2 143 . 2 2 36 36 SER H H 1 8.958 0.015 . 1 . . . . 36 SER H . 6785 2 144 . 2 2 36 36 SER C C 13 173.459 0.380 . 1 . . . . 36 SER C . 6785 2 145 . 2 2 36 36 SER CA C 13 56.254 0.460 . 1 . . . . 36 SER CA . 6785 2 146 . 2 2 36 36 SER CB C 13 67.496 0.460 . 1 . . . . 36 SER CB . 6785 2 147 . 2 2 36 36 SER N N 15 114.643 0.440 . 1 . . . . 36 SER N . 6785 2 148 . 2 2 37 37 TRP H H 1 7.877 0.015 . 1 . . . . 37 TRP H . 6785 2 149 . 2 2 37 37 TRP C C 13 174.955 0.380 . 1 . . . . 37 TRP C . 6785 2 150 . 2 2 37 37 TRP CA C 13 55.764 0.460 . 1 . . . . 37 TRP CA . 6785 2 151 . 2 2 37 37 TRP CB C 13 31.207 0.460 . 1 . . . . 37 TRP CB . 6785 2 152 . 2 2 37 37 TRP N N 15 118.634 0.440 . 1 . . . . 37 TRP N . 6785 2 153 . 2 2 38 38 VAL H H 1 9.411 0.015 . 1 . . . . 38 VAL H . 6785 2 154 . 2 2 38 38 VAL C C 13 173.459 0.380 . 1 . . . . 38 VAL C . 6785 2 155 . 2 2 38 38 VAL CA C 13 60.575 0.460 . 1 . . . . 38 VAL CA . 6785 2 156 . 2 2 38 38 VAL CB C 13 35.969 0.460 . 1 . . . . 38 VAL CB . 6785 2 157 . 2 2 38 38 VAL N N 15 124.101 0.440 . 1 . . . . 38 VAL N . 6785 2 158 . 2 2 39 39 ARG H H 1 9.732 0.015 . 1 . . . . 39 ARG H . 6785 2 159 . 2 2 39 39 ARG C C 13 173.093 0.380 . 1 . . . . 39 ARG C . 6785 2 160 . 2 2 39 39 ARG CA C 13 51.938 0.460 . 1 . . . . 39 ARG CA . 6785 2 161 . 2 2 39 39 ARG CB C 13 32.277 0.460 . 1 . . . . 39 ARG CB . 6785 2 162 . 2 2 39 39 ARG N N 15 124.283 0.440 . 1 . . . . 39 ARG N . 6785 2 163 . 2 2 40 40 GLN H H 1 9.519 0.015 . 1 . . . . 40 GLN H . 6785 2 164 . 2 2 40 40 GLN C C 13 176.483 0.380 . 1 . . . . 40 GLN C . 6785 2 165 . 2 2 40 40 GLN CA C 13 52.947 0.460 . 1 . . . . 40 GLN CA . 6785 2 166 . 2 2 40 40 GLN CB C 13 32.001 0.460 . 1 . . . . 40 GLN CB . 6785 2 167 . 2 2 40 40 GLN N N 15 122.563 0.440 . 1 . . . . 40 GLN N . 6785 2 168 . 2 2 41 41 THR H H 1 9.228 0.015 . 1 . . . . 41 THR H . 6785 2 169 . 2 2 41 41 THR CA C 13 61.31 0.460 . 1 . . . . 41 THR CA . 6785 2 170 . 2 2 41 41 THR CB C 13 67.554 0.460 . 1 . . . . 41 THR CB . 6785 2 171 . 2 2 41 41 THR N N 15 121.248 0.440 . 1 . . . . 41 THR N . 6785 2 172 . 2 2 42 42 PRO C C 13 177.863 0.380 . 1 . . . . 42 PRO C . 6785 2 173 . 2 2 42 42 PRO CA C 13 65.289 0.460 . 1 . . . . 42 PRO CA . 6785 2 174 . 2 2 42 42 PRO CB C 13 31.108 0.460 . 1 . . . . 42 PRO CB . 6785 2 175 . 2 2 43 43 GLU H H 1 7.747 0.015 . 1 . . . . 43 GLU H . 6785 2 176 . 2 2 43 43 GLU C C 13 175.353 0.380 . 1 . . . . 43 GLU C . 6785 2 177 . 2 2 43 43 GLU CA C 13 56.604 0.460 . 1 . . . . 43 GLU CA . 6785 2 178 . 2 2 43 43 GLU CB C 13 28.076 0.460 . 1 . . . . 43 GLU CB . 6785 2 179 . 2 2 43 43 GLU N N 15 114.347 0.440 . 1 . . . . 43 GLU N . 6785 2 180 . 2 2 44 44 LYS H H 1 8.588 0.015 . 1 . . . . 44 LYS H . 6785 2 181 . 2 2 44 44 LYS C C 13 176.467 0.380 . 1 . . . . 44 LYS C . 6785 2 182 . 2 2 44 44 LYS CA C 13 56.648 0.460 . 1 . . . . 44 LYS CA . 6785 2 183 . 2 2 44 44 LYS CB C 13 27.162 0.460 . 1 . . . . 44 LYS CB . 6785 2 184 . 2 2 44 44 LYS N N 15 112.782 0.440 . 1 . . . . 44 LYS N . 6785 2 185 . 2 2 45 45 ARG H H 1 7.254 0.015 . 1 . . . . 45 ARG H . 6785 2 186 . 2 2 45 45 ARG C C 13 176.106 0.380 . 1 . . . . 45 ARG C . 6785 2 187 . 2 2 45 45 ARG CA C 13 55.885 0.460 . 1 . . . . 45 ARG CA . 6785 2 188 . 2 2 45 45 ARG CB C 13 30.115 0.460 . 1 . . . . 45 ARG CB . 6785 2 189 . 2 2 45 45 ARG N N 15 122.03 0.440 . 1 . . . . 45 ARG N . 6785 2 190 . 2 2 46 46 LEU H H 1 8.842 0.015 . 1 . . . . 46 LEU H . 6785 2 191 . 2 2 46 46 LEU C C 13 176.096 0.380 . 1 . . . . 46 LEU C . 6785 2 192 . 2 2 46 46 LEU CA C 13 53.498 0.460 . 1 . . . . 46 LEU CA . 6785 2 193 . 2 2 46 46 LEU CB C 13 42.102 0.460 . 1 . . . . 46 LEU CB . 6785 2 194 . 2 2 46 46 LEU N N 15 127.03 0.440 . 1 . . . . 46 LEU N . 6785 2 195 . 2 2 47 47 GLU H H 1 9.327 0.015 . 1 . . . . 47 GLU H . 6785 2 196 . 2 2 47 47 GLU C C 13 175.713 0.380 . 1 . . . . 47 GLU C . 6785 2 197 . 2 2 47 47 GLU CA C 13 55.224 0.460 . 1 . . . . 47 GLU CA . 6785 2 198 . 2 2 47 47 GLU CB C 13 33.063 0.460 . 1 . . . . 47 GLU CB . 6785 2 199 . 2 2 47 47 GLU N N 15 121.766 0.440 . 1 . . . . 47 GLU N . 6785 2 200 . 2 2 48 48 TRP H H 1 9.532 0.015 . 1 . . . . 48 TRP H . 6785 2 201 . 2 2 48 48 TRP C C 13 173.474 0.380 . 1 . . . . 48 TRP C . 6785 2 202 . 2 2 48 48 TRP CA C 13 59.337 0.460 . 1 . . . . 48 TRP CA . 6785 2 203 . 2 2 48 48 TRP CB C 13 29.456 0.460 . 1 . . . . 48 TRP CB . 6785 2 204 . 2 2 48 48 TRP N N 15 130.685 0.440 . 1 . . . . 48 TRP N . 6785 2 205 . 2 2 49 49 VAL H H 1 7.851 0.015 . 1 . . . . 49 VAL H . 6785 2 206 . 2 2 49 49 VAL C C 13 173.458 0.380 . 1 . . . . 49 VAL C . 6785 2 207 . 2 2 49 49 VAL CA C 13 62.725 0.460 . 1 . . . . 49 VAL CA . 6785 2 208 . 2 2 49 49 VAL CB C 13 33.148 0.460 . 1 . . . . 49 VAL CB . 6785 2 209 . 2 2 49 49 VAL N N 15 122.573 0.440 . 1 . . . . 49 VAL N . 6785 2 210 . 2 2 50 50 VAL H H 1 6.607 0.015 . 1 . . . . 50 VAL H . 6785 2 211 . 2 2 50 50 VAL C C 13 174.223 0.380 . 1 . . . . 50 VAL C . 6785 2 212 . 2 2 50 50 VAL CA C 13 58.519 0.460 . 1 . . . . 50 VAL CA . 6785 2 213 . 2 2 50 50 VAL CB C 13 31.833 0.460 . 1 . . . . 50 VAL CB . 6785 2 214 . 2 2 50 50 VAL N N 15 110.699 0.440 . 1 . . . . 50 VAL N . 6785 2 215 . 2 2 51 51 SER H H 1 8.956 0.015 . 1 . . . . 51 SER H . 6785 2 216 . 2 2 51 51 SER C C 13 171.601 0.380 . 1 . . . . 51 SER C . 6785 2 217 . 2 2 51 51 SER CA C 13 57.601 0.460 . 1 . . . . 51 SER CA . 6785 2 218 . 2 2 51 51 SER CB C 13 67.906 0.460 . 1 . . . . 51 SER CB . 6785 2 219 . 2 2 51 51 SER N N 15 122.451 0.440 . 1 . . . . 51 SER N . 6785 2 220 . 2 2 52 52 ILE H H 1 9.656 0.015 . 1 . . . . 52 ILE H . 6785 2 221 . 2 2 52 52 ILE CA C 13 57.579 0.460 . 1 . . . . 52 ILE CA . 6785 2 222 . 2 2 52 52 ILE CB C 13 40.283 0.460 . 1 . . . . 52 ILE CB . 6785 2 223 . 2 2 52 52 ILE N N 15 122.127 0.440 . 1 . . . . 52 ILE N . 6785 2 224 . 2 2 55 55 GLY H H 1 8.262 0.015 . 1 . . . . 55 GLY H . 6785 2 225 . 2 2 55 55 GLY C C 13 174.585 0.380 . 1 . . . . 55 GLY C . 6785 2 226 . 2 2 55 55 GLY CA C 13 44.817 0.460 . 1 . . . . 55 GLY CA . 6785 2 227 . 2 2 55 55 GLY N N 15 110.51 0.440 . 1 . . . . 55 GLY N . 6785 2 228 . 2 2 56 56 GLY H H 1 8.052 0.015 . 1 . . . . 56 GLY H . 6785 2 229 . 2 2 56 56 GLY CA C 13 44.816 0.460 . 1 . . . . 56 GLY CA . 6785 2 230 . 2 2 56 56 GLY N N 15 109.007 0.440 . 1 . . . . 56 GLY N . 6785 2 231 . 2 2 57 57 SER C C 13 173.487 0.380 . 1 . . . . 57 SER C . 6785 2 232 . 2 2 57 57 SER CA C 13 60.309 0.460 . 1 . . . . 57 SER CA . 6785 2 233 . 2 2 57 57 SER CB C 13 63.536 0.460 . 1 . . . . 57 SER CB . 6785 2 234 . 2 2 58 58 ILE H H 1 8.155 0.015 . 1 . . . . 58 ILE H . 6785 2 235 . 2 2 58 58 ILE C C 13 174.984 0.380 . 1 . . . . 58 ILE C . 6785 2 236 . 2 2 58 58 ILE CA C 13 61.084 0.460 . 1 . . . . 58 ILE CA . 6785 2 237 . 2 2 58 58 ILE CB C 13 40.443 0.460 . 1 . . . . 58 ILE CB . 6785 2 238 . 2 2 58 58 ILE N N 15 124.373 0.440 . 1 . . . . 58 ILE N . 6785 2 239 . 2 2 59 59 TYR H H 1 8.511 0.015 . 1 . . . . 59 TYR H . 6785 2 240 . 2 2 59 59 TYR C C 13 173.443 0.380 . 1 . . . . 59 TYR C . 6785 2 241 . 2 2 59 59 TYR CA C 13 56.433 0.460 . 1 . . . . 59 TYR CA . 6785 2 242 . 2 2 59 59 TYR CB C 13 40.106 0.460 . 1 . . . . 59 TYR CB . 6785 2 243 . 2 2 59 59 TYR N N 15 126.973 0.440 . 1 . . . . 59 TYR N . 6785 2 244 . 2 2 60 60 TYR H H 1 8.872 0.015 . 1 . . . . 60 TYR H . 6785 2 245 . 2 2 60 60 TYR C C 13 176.479 0.380 . 1 . . . . 60 TYR C . 6785 2 246 . 2 2 60 60 TYR CA C 13 57.555 0.460 . 1 . . . . 60 TYR CA . 6785 2 247 . 2 2 60 60 TYR CB C 13 42.525 0.460 . 1 . . . . 60 TYR CB . 6785 2 248 . 2 2 60 60 TYR N N 15 119.336 0.440 . 1 . . . . 60 TYR N . 6785 2 249 . 2 2 61 61 LEU H H 1 7.873 0.015 . 1 . . . . 61 LEU H . 6785 2 250 . 2 2 61 61 LEU C C 13 179.1 0.380 . 1 . . . . 61 LEU C . 6785 2 251 . 2 2 61 61 LEU CA C 13 55.725 0.460 . 1 . . . . 61 LEU CA . 6785 2 252 . 2 2 61 61 LEU CB C 13 41.938 0.460 . 1 . . . . 61 LEU CB . 6785 2 253 . 2 2 61 61 LEU N N 15 124.314 0.440 . 1 . . . . 61 LEU N . 6785 2 254 . 2 2 62 62 ASP H H 1 9.413 0.015 . 1 . . . . 62 ASP H . 6785 2 255 . 2 2 62 62 ASP C C 13 178.748 0.380 . 1 . . . . 62 ASP C . 6785 2 256 . 2 2 62 62 ASP CA C 13 58.659 0.460 . 1 . . . . 62 ASP CA . 6785 2 257 . 2 2 62 62 ASP CB C 13 40.275 0.460 . 1 . . . . 62 ASP CB . 6785 2 258 . 2 2 62 62 ASP N N 15 129.338 0.440 . 1 . . . . 62 ASP N . 6785 2 259 . 2 2 63 63 SER H H 1 7.837 0.015 . 1 . . . . 63 SER H . 6785 2 260 . 2 2 63 63 SER C C 13 175.729 0.380 . 1 . . . . 63 SER C . 6785 2 261 . 2 2 63 63 SER CA C 13 59.556 0.460 . 1 . . . . 63 SER CA . 6785 2 262 . 2 2 63 63 SER CB C 13 62.612 0.460 . 1 . . . . 63 SER CB . 6785 2 263 . 2 2 63 63 SER N N 15 110.842 0.440 . 1 . . . . 63 SER N . 6785 2 264 . 2 2 64 64 VAL H H 1 7.675 0.015 . 1 . . . . 64 VAL H . 6785 2 265 . 2 2 64 64 VAL C C 13 175.738 0.380 . 1 . . . . 64 VAL C . 6785 2 266 . 2 2 64 64 VAL CA C 13 59.66 0.460 . 1 . . . . 64 VAL CA . 6785 2 267 . 2 2 64 64 VAL CB C 13 30.275 0.460 . 1 . . . . 64 VAL CB . 6785 2 268 . 2 2 64 64 VAL N N 15 113.425 0.440 . 1 . . . . 64 VAL N . 6785 2 269 . 2 2 65 65 LYS H H 1 7.355 0.015 . 1 . . . . 65 LYS H . 6785 2 270 . 2 2 65 65 LYS C C 13 177.6 0.380 . 1 . . . . 65 LYS C . 6785 2 271 . 2 2 65 65 LYS CA C 13 58.229 0.460 . 1 . . . . 65 LYS CA . 6785 2 272 . 2 2 65 65 LYS CB C 13 31.576 0.460 . 1 . . . . 65 LYS CB . 6785 2 273 . 2 2 65 65 LYS N N 15 126.89 0.440 . 1 . . . . 65 LYS N . 6785 2 274 . 2 2 66 66 GLY H H 1 9.129 0.015 . 1 . . . . 66 GLY H . 6785 2 275 . 2 2 66 66 GLY C C 13 173.853 0.380 . 1 . . . . 66 GLY C . 6785 2 276 . 2 2 66 66 GLY CA C 13 45.121 0.460 . 1 . . . . 66 GLY CA . 6785 2 277 . 2 2 66 66 GLY N N 15 115.579 0.440 . 1 . . . . 66 GLY N . 6785 2 278 . 2 2 67 67 ARG H H 1 7.703 0.015 . 1 . . . . 67 ARG H . 6785 2 279 . 2 2 67 67 ARG C C 13 177.234 0.380 . 1 . . . . 67 ARG C . 6785 2 280 . 2 2 67 67 ARG CA C 13 56.329 0.460 . 1 . . . . 67 ARG CA . 6785 2 281 . 2 2 67 67 ARG CB C 13 29.962 0.460 . 1 . . . . 67 ARG CB . 6785 2 282 . 2 2 67 67 ARG N N 15 116.771 0.440 . 1 . . . . 67 ARG N . 6785 2 283 . 2 2 68 68 PHE H H 1 8.295 0.015 . 1 . . . . 68 PHE H . 6785 2 284 . 2 2 68 68 PHE C C 13 174.228 0.380 . 1 . . . . 68 PHE C . 6785 2 285 . 2 2 68 68 PHE CA C 13 52.652 0.460 . 1 . . . . 68 PHE CA . 6785 2 286 . 2 2 68 68 PHE CB C 13 38.251 0.460 . 1 . . . . 68 PHE CB . 6785 2 287 . 2 2 68 68 PHE N N 15 123.459 0.440 . 1 . . . . 68 PHE N . 6785 2 288 . 2 2 69 69 THR H H 1 8.986 0.015 . 1 . . . . 69 THR H . 6785 2 289 . 2 2 69 69 THR C C 13 174.984 0.380 . 1 . . . . 69 THR C . 6785 2 290 . 2 2 69 69 THR CA C 13 60.643 0.460 . 1 . . . . 69 THR CA . 6785 2 291 . 2 2 69 69 THR CB C 13 71.482 0.460 . 1 . . . . 69 THR CB . 6785 2 292 . 2 2 69 69 THR N N 15 113.748 0.440 . 1 . . . . 69 THR N . 6785 2 293 . 2 2 70 70 VAL H H 1 8.859 0.015 . 1 . . . . 70 VAL H . 6785 2 294 . 2 2 70 70 VAL C C 13 171.619 0.380 . 1 . . . . 70 VAL C . 6785 2 295 . 2 2 70 70 VAL CA C 13 58.494 0.460 . 1 . . . . 70 VAL CA . 6785 2 296 . 2 2 70 70 VAL CB C 13 34.134 0.460 . 1 . . . . 70 VAL CB . 6785 2 297 . 2 2 70 70 VAL N N 15 130.387 0.440 . 1 . . . . 70 VAL N . 6785 2 298 . 2 2 71 71 SER H H 1 8.279 0.015 . 1 . . . . 71 SER H . 6785 2 299 . 2 2 71 71 SER C C 13 172.357 0.380 . 1 . . . . 71 SER C . 6785 2 300 . 2 2 71 71 SER CA C 13 57.898 0.460 . 1 . . . . 71 SER CA . 6785 2 301 . 2 2 71 71 SER CB C 13 65.117 0.460 . 1 . . . . 71 SER CB . 6785 2 302 . 2 2 71 71 SER N N 15 116.669 0.440 . 1 . . . . 71 SER N . 6785 2 303 . 2 2 72 72 ARG H H 1 9.296 0.015 . 1 . . . . 72 ARG H . 6785 2 304 . 2 2 72 72 ARG C C 13 173.459 0.380 . 1 . . . . 72 ARG C . 6785 2 305 . 2 2 72 72 ARG CA C 13 54.301 0.460 . 1 . . . . 72 ARG CA . 6785 2 306 . 2 2 72 72 ARG CB C 13 34.027 0.460 . 1 . . . . 72 ARG CB . 6785 2 307 . 2 2 72 72 ARG N N 15 117.546 0.440 . 1 . . . . 72 ARG N . 6785 2 308 . 2 2 73 73 ASP H H 1 9.487 0.015 . 1 . . . . 73 ASP H . 6785 2 309 . 2 2 73 73 ASP C C 13 177.231 0.380 . 1 . . . . 73 ASP C . 6785 2 310 . 2 2 73 73 ASP CA C 13 52.014 0.460 . 1 . . . . 73 ASP CA . 6785 2 311 . 2 2 73 73 ASP CB C 13 41.506 0.460 . 1 . . . . 73 ASP CB . 6785 2 312 . 2 2 73 73 ASP N N 15 123.356 0.440 . 1 . . . . 73 ASP N . 6785 2 313 . 2 2 74 74 ASN H H 1 9.214 0.015 . 1 . . . . 74 ASN H . 6785 2 314 . 2 2 74 74 ASN C C 13 176.085 0.380 . 1 . . . . 74 ASN C . 6785 2 315 . 2 2 74 74 ASN CA C 13 54.727 0.460 . 1 . . . . 74 ASN CA . 6785 2 316 . 2 2 74 74 ASN CB C 13 37.866 0.460 . 1 . . . . 74 ASN CB . 6785 2 317 . 2 2 74 74 ASN N N 15 123.688 0.440 . 1 . . . . 74 ASN N . 6785 2 318 . 2 2 75 75 ALA H H 1 8.485 0.015 . 1 . . . . 75 ALA H . 6785 2 319 . 2 2 75 75 ALA C C 13 179.466 0.380 . 1 . . . . 75 ALA C . 6785 2 320 . 2 2 75 75 ALA CA C 13 53.89 0.460 . 1 . . . . 75 ALA CA . 6785 2 321 . 2 2 75 75 ALA CB C 13 18.271 0.460 . 1 . . . . 75 ALA CB . 6785 2 322 . 2 2 75 75 ALA N N 15 122.584 0.440 . 1 . . . . 75 ALA N . 6785 2 323 . 2 2 76 76 ARG H H 1 7.56 0.015 . 1 . . . . 76 ARG H . 6785 2 324 . 2 2 76 76 ARG C C 13 175.316 0.380 . 1 . . . . 76 ARG C . 6785 2 325 . 2 2 76 76 ARG CA C 13 55.227 0.460 . 1 . . . . 76 ARG CA . 6785 2 326 . 2 2 76 76 ARG CB C 13 30.747 0.460 . 1 . . . . 76 ARG CB . 6785 2 327 . 2 2 76 76 ARG N N 15 115.488 0.440 . 1 . . . . 76 ARG N . 6785 2 328 . 2 2 77 77 ASN H H 1 7.77 0.015 . 1 . . . . 77 ASN H . 6785 2 329 . 2 2 77 77 ASN C C 13 172.096 0.380 . 1 . . . . 77 ASN C . 6785 2 330 . 2 2 77 77 ASN CA C 13 53.671 0.460 . 1 . . . . 77 ASN CA . 6785 2 331 . 2 2 77 77 ASN CB C 13 36.382 0.460 . 1 . . . . 77 ASN CB . 6785 2 332 . 2 2 77 77 ASN N N 15 118.086 0.440 . 1 . . . . 77 ASN N . 6785 2 333 . 2 2 78 78 ILE H H 1 7.359 0.015 . 1 . . . . 78 ILE H . 6785 2 334 . 2 2 78 78 ILE C C 13 173.094 0.380 . 1 . . . . 78 ILE C . 6785 2 335 . 2 2 78 78 ILE CA C 13 59.482 0.460 . 1 . . . . 78 ILE CA . 6785 2 336 . 2 2 78 78 ILE CB C 13 41.818 0.460 . 1 . . . . 78 ILE CB . 6785 2 337 . 2 2 78 78 ILE N N 15 115.923 0.440 . 1 . . . . 78 ILE N . 6785 2 338 . 2 2 79 79 LEU H H 1 8.834 0.015 . 1 . . . . 79 LEU H . 6785 2 339 . 2 2 79 79 LEU C C 13 174.205 0.380 . 1 . . . . 79 LEU C . 6785 2 340 . 2 2 79 79 LEU CA C 13 52.62 0.460 . 1 . . . . 79 LEU CA . 6785 2 341 . 2 2 79 79 LEU CB C 13 45.411 0.460 . 1 . . . . 79 LEU CB . 6785 2 342 . 2 2 79 79 LEU N N 15 129.186 0.440 . 1 . . . . 79 LEU N . 6785 2 343 . 2 2 80 80 TYR H H 1 9.402 0.015 . 1 . . . . 80 TYR H . 6785 2 344 . 2 2 80 80 TYR C C 13 176.845 0.380 . 1 . . . . 80 TYR C . 6785 2 345 . 2 2 80 80 TYR CA C 13 57.157 0.460 . 1 . . . . 80 TYR CA . 6785 2 346 . 2 2 80 80 TYR CB C 13 41.868 0.460 . 1 . . . . 80 TYR CB . 6785 2 347 . 2 2 80 80 TYR N N 15 124.678 0.440 . 1 . . . . 80 TYR N . 6785 2 348 . 2 2 81 81 LEU H H 1 8.677 0.015 . 1 . . . . 81 LEU H . 6785 2 349 . 2 2 81 81 LEU C C 13 174.207 0.380 . 1 . . . . 81 LEU C . 6785 2 350 . 2 2 81 81 LEU CA C 13 53.937 0.460 . 1 . . . . 81 LEU CA . 6785 2 351 . 2 2 81 81 LEU CB C 13 42.192 0.460 . 1 . . . . 81 LEU CB . 6785 2 352 . 2 2 81 81 LEU N N 15 121.752 0.440 . 1 . . . . 81 LEU N . 6785 2 353 . 2 2 82 82 GLN H H 1 8.941 0.015 . 1 . . . . 82 GLN H . 6785 2 354 . 2 2 82 82 GLN C C 13 174.242 0.380 . 1 . . . . 82 GLN C . 6785 2 355 . 2 2 82 82 GLN CA C 13 55.034 0.460 . 1 . . . . 82 GLN CA . 6785 2 356 . 2 2 82 82 GLN CB C 13 28.83 0.460 . 1 . . . . 82 GLN CB . 6785 2 357 . 2 2 82 82 GLN N N 15 128.254 0.440 . 1 . . . . 82 GLN N . 6785 2 358 . 2 2 83 83 MET H H 1 9.044 0.015 . 1 . . . . 83 MET H . 6785 2 359 . 2 2 83 83 MET C C 13 174.978 0.380 . 1 . . . . 83 MET C . 6785 2 360 . 2 2 83 83 MET CA C 13 54.946 0.460 . 1 . . . . 83 MET CA . 6785 2 361 . 2 2 83 83 MET CB C 13 34.909 0.460 . 1 . . . . 83 MET CB . 6785 2 362 . 2 2 83 83 MET N N 15 127.346 0.440 . 1 . . . . 83 MET N . 6785 2 363 . 2 2 84 84 THR H H 1 7.557 0.015 . 1 . . . . 84 THR H . 6785 2 364 . 2 2 84 84 THR C C 13 172.017 0.380 . 1 . . . . 84 THR C . 6785 2 365 . 2 2 84 84 THR CA C 13 59.653 0.460 . 1 . . . . 84 THR CA . 6785 2 366 . 2 2 84 84 THR CB C 13 71.943 0.460 . 1 . . . . 84 THR CB . 6785 2 367 . 2 2 84 84 THR N N 15 114.256 0.440 . 1 . . . . 84 THR N . 6785 2 368 . 2 2 85 85 SER H H 1 8.74 0.015 . 1 . . . . 85 SER H . 6785 2 369 . 2 2 85 85 SER C C 13 176.138 0.380 . 1 . . . . 85 SER C . 6785 2 370 . 2 2 85 85 SER CA C 13 57.657 0.460 . 1 . . . . 85 SER CA . 6785 2 371 . 2 2 85 85 SER CB C 13 61.961 0.460 . 1 . . . . 85 SER CB . 6785 2 372 . 2 2 85 85 SER N N 15 112.66 0.440 . 1 . . . . 85 SER N . 6785 2 373 . 2 2 86 86 LEU H H 1 7.946 0.015 . 1 . . . . 86 LEU H . 6785 2 374 . 2 2 86 86 LEU C C 13 177.219 0.380 . 1 . . . . 86 LEU C . 6785 2 375 . 2 2 86 86 LEU CA C 13 56.477 0.460 . 1 . . . . 86 LEU CA . 6785 2 376 . 2 2 86 86 LEU CB C 13 41.779 0.460 . 1 . . . . 86 LEU CB . 6785 2 377 . 2 2 86 86 LEU N N 15 118.704 0.440 . 1 . . . . 86 LEU N . 6785 2 378 . 2 2 87 87 ARG H H 1 9.821 0.015 . 1 . . . . 87 ARG H . 6785 2 379 . 2 2 87 87 ARG C C 13 177.262 0.380 . 1 . . . . 87 ARG C . 6785 2 380 . 2 2 87 87 ARG CA C 13 53.791 0.460 . 1 . . . . 87 ARG CA . 6785 2 381 . 2 2 87 87 ARG CB C 13 33.662 0.460 . 1 . . . . 87 ARG CB . 6785 2 382 . 2 2 87 87 ARG N N 15 122.111 0.440 . 1 . . . . 87 ARG N . 6785 2 383 . 2 2 88 88 SER H H 1 9.155 0.015 . 1 . . . . 88 SER H . 6785 2 384 . 2 2 88 88 SER C C 13 177.28 0.380 . 1 . . . . 88 SER C . 6785 2 385 . 2 2 88 88 SER CA C 13 62.644 0.460 . 1 . . . . 88 SER CA . 6785 2 386 . 2 2 88 88 SER CB C 13 62.498 0.460 . 1 . . . . 88 SER CB . 6785 2 387 . 2 2 88 88 SER N N 15 118.99 0.440 . 1 . . . . 88 SER N . 6785 2 388 . 2 2 89 89 GLU H H 1 9.187 0.015 . 1 . . . . 89 GLU H . 6785 2 389 . 2 2 89 89 GLU C C 13 175.835 0.380 . 1 . . . . 89 GLU C . 6785 2 390 . 2 2 89 89 GLU CA C 13 58.148 0.460 . 1 . . . . 89 GLU CA . 6785 2 391 . 2 2 89 89 GLU CB C 13 27.51 0.460 . 1 . . . . 89 GLU CB . 6785 2 392 . 2 2 89 89 GLU N N 15 118.646 0.440 . 1 . . . . 89 GLU N . 6785 2 393 . 2 2 90 90 ASP H H 1 8.441 0.015 . 1 . . . . 90 ASP H . 6785 2 394 . 2 2 90 90 ASP C C 13 177.226 0.380 . 1 . . . . 90 ASP C . 6785 2 395 . 2 2 90 90 ASP CA C 13 54.716 0.460 . 1 . . . . 90 ASP CA . 6785 2 396 . 2 2 90 90 ASP CB C 13 42.216 0.460 . 1 . . . . 90 ASP CB . 6785 2 397 . 2 2 90 90 ASP N N 15 118.563 0.440 . 1 . . . . 90 ASP N . 6785 2 398 . 2 2 91 91 THR H H 1 7.87 0.015 . 1 . . . . 91 THR H . 6785 2 399 . 2 2 91 91 THR C C 13 173.881 0.380 . 1 . . . . 91 THR C . 6785 2 400 . 2 2 91 91 THR CA C 13 64.438 0.460 . 1 . . . . 91 THR CA . 6785 2 401 . 2 2 91 91 THR CB C 13 69.725 0.460 . 1 . . . . 91 THR CB . 6785 2 402 . 2 2 91 91 THR N N 15 120.732 0.440 . 1 . . . . 91 THR N . 6785 2 403 . 2 2 92 92 ALA H H 1 9.037 0.015 . 1 . . . . 92 ALA H . 6785 2 404 . 2 2 92 92 ALA C C 13 175.335 0.380 . 1 . . . . 92 ALA C . 6785 2 405 . 2 2 92 92 ALA CA C 13 52.234 0.460 . 1 . . . . 92 ALA CA . 6785 2 406 . 2 2 92 92 ALA CB C 13 20.807 0.460 . 1 . . . . 92 ALA CB . 6785 2 407 . 2 2 92 92 ALA N N 15 127.824 0.440 . 1 . . . . 92 ALA N . 6785 2 408 . 2 2 93 93 MET H H 1 8.5 0.015 . 1 . . . . 93 MET H . 6785 2 409 . 2 2 93 93 MET C C 13 175.347 0.380 . 1 . . . . 93 MET C . 6785 2 410 . 2 2 93 93 MET CA C 13 54.014 0.460 . 1 . . . . 93 MET CA . 6785 2 411 . 2 2 93 93 MET CB C 13 32.737 0.460 . 1 . . . . 93 MET CB . 6785 2 412 . 2 2 93 93 MET N N 15 119.583 0.440 . 1 . . . . 93 MET N . 6785 2 413 . 2 2 94 94 TYR H H 1 9.361 0.015 . 1 . . . . 94 TYR H . 6785 2 414 . 2 2 94 94 TYR CA C 13 58.836 0.460 . 1 . . . . 94 TYR CA . 6785 2 415 . 2 2 94 94 TYR N N 15 127.637 0.440 . 1 . . . . 94 TYR N . 6785 2 416 . 2 2 96 96 CYS C C 13 171.603 0.380 . 1 . . . . 96 CYS C . 6785 2 417 . 2 2 96 96 CYS CA C 13 52.624 0.460 . 1 . . . . 96 CYS CA . 6785 2 418 . 2 2 96 96 CYS CB C 13 44.207 0.460 . 1 . . . . 96 CYS CB . 6785 2 419 . 2 2 97 97 ALA H H 1 8.399 0.015 . 1 . . . . 97 ALA H . 6785 2 420 . 2 2 97 97 ALA C C 13 175.363 0.380 . 1 . . . . 97 ALA C . 6785 2 421 . 2 2 97 97 ALA CA C 13 49.904 0.460 . 1 . . . . 97 ALA CA . 6785 2 422 . 2 2 97 97 ALA CB C 13 18.599 0.460 . 1 . . . . 97 ALA CB . 6785 2 423 . 2 2 97 97 ALA N N 15 124.671 0.440 . 1 . . . . 97 ALA N . 6785 2 424 . 2 2 98 98 ARG H H 1 8.648 0.015 . 1 . . . . 98 ARG H . 6785 2 425 . 2 2 98 98 ARG C C 13 173.862 0.380 . 1 . . . . 98 ARG C . 6785 2 426 . 2 2 98 98 ARG CA C 13 55.25 0.460 . 1 . . . . 98 ARG CA . 6785 2 427 . 2 2 98 98 ARG CB C 13 33.812 0.460 . 1 . . . . 98 ARG CB . 6785 2 428 . 2 2 98 98 ARG N N 15 124.021 0.440 . 1 . . . . 98 ARG N . 6785 2 429 . 2 2 99 99 VAL H H 1 8.2 0.015 . 1 . . . . 99 VAL H . 6785 2 430 . 2 2 99 99 VAL C C 13 177.602 0.380 . 1 . . . . 99 VAL C . 6785 2 431 . 2 2 99 99 VAL CA C 13 59.159 0.460 . 1 . . . . 99 VAL CA . 6785 2 432 . 2 2 99 99 VAL N N 15 125.465 0.440 . 1 . . . . 99 VAL N . 6785 2 433 . 2 2 100 100 SER H H 1 8.755 0.015 . 1 . . . . 100 SER H . 6785 2 434 . 2 2 100 100 SER CA C 13 57.312 0.460 . 1 . . . . 100 SER CA . 6785 2 435 . 2 2 100 100 SER N N 15 121.353 0.440 . 1 . . . . 100 SER N . 6785 2 436 . 2 2 101 101 HIS H H 1 8.681 0.015 . 1 . . . . 101 HIS H . 6785 2 437 . 2 2 101 101 HIS N N 15 125.125 0.440 . 1 . . . . 101 HIS N . 6785 2 438 . 2 2 104 104 GLY C C 13 174.617 0.380 . 1 . . . . 104 GLY C . 6785 2 439 . 2 2 104 104 GLY CA C 13 44.414 0.460 . 1 . . . . 104 GLY CA . 6785 2 440 . 2 2 105 105 SER H H 1 7.87 0.015 . 1 . . . . 105 SER H . 6785 2 441 . 2 2 105 105 SER CA C 13 57.176 0.460 . 1 . . . . 105 SER CA . 6785 2 442 . 2 2 105 105 SER CB C 13 62.323 0.460 . 1 . . . . 105 SER CB . 6785 2 443 . 2 2 105 105 SER N N 15 116.534 0.440 . 1 . . . . 105 SER N . 6785 2 444 . 2 2 108 108 TRP C C 13 172.582 0.380 . 1 . . . . 108 TRP C . 6785 2 445 . 2 2 109 109 TYR H H 1 6.024 0.015 . 1 . . . . 109 TYR H . 6785 2 446 . 2 2 109 109 TYR C C 13 175.345 0.380 . 1 . . . . 109 TYR C . 6785 2 447 . 2 2 109 109 TYR CA C 13 54.274 0.460 . 1 . . . . 109 TYR CA . 6785 2 448 . 2 2 109 109 TYR CB C 13 38.589 0.460 . 1 . . . . 109 TYR CB . 6785 2 449 . 2 2 109 109 TYR N N 15 115.546 0.440 . 1 . . . . 109 TYR N . 6785 2 450 . 2 2 110 110 PHE H H 1 9.269 0.015 . 1 . . . . 110 PHE H . 6785 2 451 . 2 2 110 110 PHE C C 13 175.714 0.380 . 1 . . . . 110 PHE C . 6785 2 452 . 2 2 110 110 PHE CA C 13 54.6 0.460 . 1 . . . . 110 PHE CA . 6785 2 453 . 2 2 110 110 PHE CB C 13 38.184 0.460 . 1 . . . . 110 PHE CB . 6785 2 454 . 2 2 110 110 PHE N N 15 122.09 0.440 . 1 . . . . 110 PHE N . 6785 2 455 . 2 2 111 111 ASP H H 1 8.592 0.015 . 1 . . . . 111 ASP H . 6785 2 456 . 2 2 111 111 ASP C C 13 176.476 0.380 . 1 . . . . 111 ASP C . 6785 2 457 . 2 2 111 111 ASP CA C 13 53.853 0.460 . 1 . . . . 111 ASP CA . 6785 2 458 . 2 2 111 111 ASP CB C 13 41.864 0.460 . 1 . . . . 111 ASP CB . 6785 2 459 . 2 2 111 111 ASP N N 15 122.524 0.440 . 1 . . . . 111 ASP N . 6785 2 460 . 2 2 112 112 VAL H H 1 7.437 0.015 . 1 . . . . 112 VAL H . 6785 2 461 . 2 2 112 112 VAL C C 13 173.103 0.380 . 1 . . . . 112 VAL C . 6785 2 462 . 2 2 112 112 VAL CA C 13 61.996 0.460 . 1 . . . . 112 VAL CA . 6785 2 463 . 2 2 112 112 VAL CB C 13 34.992 0.460 . 1 . . . . 112 VAL CB . 6785 2 464 . 2 2 112 112 VAL N N 15 123.247 0.440 . 1 . . . . 112 VAL N . 6785 2 465 . 2 2 113 113 TRP H H 1 8.732 0.015 . 1 . . . . 113 TRP H . 6785 2 466 . 2 2 113 113 TRP C C 13 178.726 0.380 . 1 . . . . 113 TRP C . 6785 2 467 . 2 2 113 113 TRP CA C 13 55.98 0.460 . 1 . . . . 113 TRP CA . 6785 2 468 . 2 2 113 113 TRP N N 15 126.435 0.440 . 1 . . . . 113 TRP N . 6785 2 469 . 2 2 114 114 GLY H H 1 8.915 0.015 . 1 . . . . 114 GLY H . 6785 2 470 . 2 2 114 114 GLY CA C 13 45.139 0.460 . 1 . . . . 114 GLY CA . 6785 2 471 . 2 2 114 114 GLY N N 15 110.497 0.440 . 1 . . . . 114 GLY N . 6785 2 472 . 2 2 115 115 ALA H H 1 8.802 0.015 . 1 . . . . 115 ALA H . 6785 2 473 . 2 2 115 115 ALA N N 15 122.428 0.440 . 1 . . . . 115 ALA N . 6785 2 474 . 2 2 116 116 GLY C C 13 174.955 0.380 . 1 . . . . 116 GLY C . 6785 2 475 . 2 2 116 116 GLY CA C 13 44.526 0.460 . 1 . . . . 116 GLY CA . 6785 2 476 . 2 2 117 117 THR H H 1 8.506 0.015 . 1 . . . . 117 THR H . 6785 2 477 . 2 2 117 117 THR C C 13 172.748 0.380 . 1 . . . . 117 THR C . 6785 2 478 . 2 2 117 117 THR CA C 13 60.235 0.460 . 1 . . . . 117 THR CA . 6785 2 479 . 2 2 117 117 THR CB C 13 70.267 0.460 . 1 . . . . 117 THR CB . 6785 2 480 . 2 2 117 117 THR N N 15 119.847 0.440 . 1 . . . . 117 THR N . 6785 2 481 . 2 2 118 118 SER H H 1 8.575 0.015 . 1 . . . . 118 SER H . 6785 2 482 . 2 2 118 118 SER C C 13 174.626 0.380 . 1 . . . . 118 SER C . 6785 2 483 . 2 2 118 118 SER CA C 13 59.11 0.460 . 1 . . . . 118 SER CA . 6785 2 484 . 2 2 118 118 SER CB C 13 63.802 0.460 . 1 . . . . 118 SER CB . 6785 2 485 . 2 2 118 118 SER N N 15 125.684 0.440 . 1 . . . . 118 SER N . 6785 2 486 . 2 2 119 119 VAL H H 1 8.893 0.015 . 1 . . . . 119 VAL H . 6785 2 487 . 2 2 119 119 VAL C C 13 175.354 0.380 . 1 . . . . 119 VAL C . 6785 2 488 . 2 2 119 119 VAL CA C 13 61.701 0.460 . 1 . . . . 119 VAL CA . 6785 2 489 . 2 2 119 119 VAL CB C 13 33.703 0.460 . 1 . . . . 119 VAL CB . 6785 2 490 . 2 2 119 119 VAL N N 15 128.204 0.440 . 1 . . . . 119 VAL N . 6785 2 491 . 2 2 120 120 THR H H 1 8.505 0.015 . 1 . . . . 120 THR H . 6785 2 492 . 2 2 120 120 THR C C 13 171.591 0.380 . 1 . . . . 120 THR C . 6785 2 493 . 2 2 120 120 THR CA C 13 61.813 0.460 . 1 . . . . 120 THR CA . 6785 2 494 . 2 2 120 120 THR CB C 13 70.136 0.460 . 1 . . . . 120 THR CB . 6785 2 495 . 2 2 120 120 THR N N 15 125.444 0.440 . 1 . . . . 120 THR N . 6785 2 496 . 2 2 121 121 VAL H H 1 8.44 0.015 . 1 . . . . 121 VAL H . 6785 2 497 . 2 2 121 121 VAL C C 13 176.101 0.380 . 1 . . . . 121 VAL C . 6785 2 498 . 2 2 121 121 VAL CA C 13 59.804 0.460 . 1 . . . . 121 VAL CA . 6785 2 499 . 2 2 121 121 VAL CB C 13 30.537 0.460 . 1 . . . . 121 VAL CB . 6785 2 500 . 2 2 121 121 VAL N N 15 129.093 0.440 . 1 . . . . 121 VAL N . 6785 2 501 . 2 2 122 122 SER H H 1 8.631 0.015 . 1 . . . . 122 SER H . 6785 2 502 . 2 2 122 122 SER C C 13 174.226 0.380 . 1 . . . . 122 SER C . 6785 2 503 . 2 2 122 122 SER CA C 13 56.766 0.460 . 1 . . . . 122 SER CA . 6785 2 504 . 2 2 122 122 SER CB C 13 64.804 0.460 . 1 . . . . 122 SER CB . 6785 2 505 . 2 2 122 122 SER N N 15 120.726 0.440 . 1 . . . . 122 SER N . 6785 2 506 . 2 2 123 123 SER H H 1 8.879 0.015 . 1 . . . . 123 SER H . 6785 2 507 . 2 2 123 123 SER C C 13 174.542 0.380 . 1 . . . . 123 SER C . 6785 2 508 . 2 2 123 123 SER CA C 13 58.958 0.460 . 1 . . . . 123 SER CA . 6785 2 509 . 2 2 123 123 SER CB C 13 63.528 0.460 . 1 . . . . 123 SER CB . 6785 2 510 . 2 2 123 123 SER N N 15 121.682 0.440 . 1 . . . . 123 SER N . 6785 2 511 . 2 2 124 124 ALA H H 1 8.38 0.015 . 1 . . . . 124 ALA H . 6785 2 512 . 2 2 124 124 ALA C C 13 177.613 0.380 . 1 . . . . 124 ALA C . 6785 2 513 . 2 2 124 124 ALA CA C 13 52.612 0.460 . 1 . . . . 124 ALA CA . 6785 2 514 . 2 2 124 124 ALA CB C 13 18.408 0.460 . 1 . . . . 124 ALA CB . 6785 2 515 . 2 2 124 124 ALA N N 15 125.97 0.440 . 1 . . . . 124 ALA N . 6785 2 516 . 2 2 125 125 ALA H H 1 8.091 0.015 . 1 . . . . 125 ALA H . 6785 2 517 . 2 2 125 125 ALA C C 13 177.599 0.380 . 1 . . . . 125 ALA C . 6785 2 518 . 2 2 125 125 ALA CA C 13 52.515 0.460 . 1 . . . . 125 ALA CA . 6785 2 519 . 2 2 125 125 ALA CB C 13 18.45 0.460 . 1 . . . . 125 ALA CB . 6785 2 520 . 2 2 125 125 ALA N N 15 122.672 0.440 . 1 . . . . 125 ALA N . 6785 2 521 . 2 2 126 126 ALA H H 1 8.046 0.015 . 1 . . . . 126 ALA H . 6785 2 522 . 2 2 126 126 ALA C C 13 177.606 0.380 . 1 . . . . 126 ALA C . 6785 2 523 . 2 2 126 126 ALA CA C 13 52.239 0.460 . 1 . . . . 126 ALA CA . 6785 2 524 . 2 2 126 126 ALA CB C 13 18.683 0.460 . 1 . . . . 126 ALA CB . 6785 2 525 . 2 2 126 126 ALA N N 15 122.23 0.440 . 1 . . . . 126 ALA N . 6785 2 526 . 2 2 127 127 LEU H H 1 8.007 0.015 . 1 . . . . 127 LEU H . 6785 2 527 . 2 2 127 127 LEU CA C 13 54.989 0.460 . 1 . . . . 127 LEU CA . 6785 2 528 . 2 2 127 127 LEU CB C 13 41.492 0.460 . 1 . . . . 127 LEU CB . 6785 2 529 . 2 2 127 127 LEU N N 15 120.939 0.440 . 1 . . . . 127 LEU N . 6785 2 530 . 2 2 128 128 GLU H H 1 8.191 0.015 . 1 . . . . 128 GLU H . 6785 2 531 . 2 2 128 128 GLU C C 13 176.321 0.380 . 1 . . . . 128 GLU C . 6785 2 532 . 2 2 128 128 GLU CA C 13 56.2 0.460 . 1 . . . . 128 GLU CA . 6785 2 533 . 2 2 128 128 GLU CB C 13 29.825 0.460 . 1 . . . . 128 GLU CB . 6785 2 534 . 2 2 128 128 GLU N N 15 121.414 0.440 . 1 . . . . 128 GLU N . 6785 2 535 . 2 2 129 129 HIS H H 1 8.372 0.015 . 1 . . . . 129 HIS H . 6785 2 536 . 2 2 129 129 HIS C C 13 173.842 0.380 . 1 . . . . 129 HIS C . 6785 2 537 . 2 2 129 129 HIS CA C 13 55.319 0.460 . 1 . . . . 129 HIS CA . 6785 2 538 . 2 2 129 129 HIS CB C 13 29.316 0.460 . 1 . . . . 129 HIS CB . 6785 2 539 . 2 2 129 129 HIS N N 15 119.91 0.440 . 1 . . . . 129 HIS N . 6785 2 540 . 2 2 130 130 HIS H H 1 8.294 0.015 . 1 . . . . 130 HIS H . 6785 2 541 . 2 2 130 130 HIS CA C 13 56.903 0.460 . 1 . . . . 130 HIS CA . 6785 2 stop_ save_