data_4786 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4786 _Entry.Title ; 1H, 13C, and 15N assignment of a bleomycin resistance protein in its native form and in a complex with Zn(2+) ligated bleomycin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-07-17 _Entry.Accession_date 2000-07-17 _Entry.Last_release_date 2000-10-30 _Entry.Original_release_date 2000-10-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'Assignment of the backbone and aliphatic chain' _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 Christophe Vanbelle . . . 4786 2 Claudia Muhle-Goll . . . 4786 3 Marie-Helene Remy . . . 4786 4 Jean-Michel Masson . . . 4786 5 Dominique Marion . . . 4786 6 Bernhard Brutscher . . . 4786 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4786 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 705 4786 '13C chemical shifts' 467 4786 '15N chemical shifts' 117 4786 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 . . 2000-10-30 2000-07-17 original author . 4786 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4785 BRP 4786 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4786 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C, and 15N assignment of a bleomycin resistance protein in its native form and in a complex with Zn2+ ligated bleomycin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 2 _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 177 _Citation.Page_last 178 _Citation.Year 2000 _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 Christophe Vanbelle . . . 4786 1 2 Claudia Muhle-Goll . . . 4786 1 3 Marie-Helene Remy . . . 4786 1 4 Jean-Michel Masson . . . 4786 1 5 Dominique Marion . . . 4786 1 6 Bernhard Brutscher . . . 4786 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bleomycin resistance' 4786 1 'DNA cleavage' 4786 1 'molecular interaction' 4786 1 'NMR assignment' 4786 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BRP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BRP _Assembly.Entry_ID 4786 _Assembly.ID 1 _Assembly.Name 'Bleomycin resistance protein of S. hindustanus' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4786 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 'BRP monomer 1' 1 $Sh_BRP . . . native . . 1 . . 4786 1 2 'BRP monomer 2' 1 $Sh_BRP . . . native . . 1 . . 4786 1 3 'BLM 1' 3 $BLM . . . native . . 1 . . 4786 1 4 'BLM 2' 3 $BLM . . . native . . 1 . . 4786 1 5 'Zn 1' 2 $ZN . . . native . . 1 . . 4786 1 6 'Zn 2' 2 $ZN . . . native . . 1 . . 4786 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 . PDB 1BYL . 'A Chain A, Bleomycin Resistance Protein From Streptoalloteichus Hindustanus' . . . . 4786 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Bleomycin resistance protein of S. hindustanus' system 4786 1 BRP abbreviation 4786 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Bleomycin resistance by its sequestration' 4786 1 'Phleomycin resistance by its sequestration' 4786 1 'Tallysomycin resistance by its sequestration' 4786 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sh_BRP _Entity.Sf_category entity _Entity.Sf_framecode Sh_BRP _Entity.Entry_ID 4786 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'S. hindustanus bleomycin resistance protein' _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 ; MAKLTSAVPVLTARDVAGAV EFWTDRLGFSRDFVEDDFAG VVRDDVTLFISAVQDQVVPD NTLAWVWVRGLDELYAEWSE VVSTNFRDASGPAMTEIGEQ PWGREFALRDPAGNCVHFVA EEQD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13796 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4785 . Sh_BRP . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 2 no PDB 1BYL . "Bleomycin Resistance Protein From Streptoalloteichus Hindustanus" . . . . . 100.00 125 100.00 100.00 2.86e-82 . . . . 4786 1 3 no PDB 2ZHP . "Crystal Structure Of Bleomycin-Binding Protein From Streptoalloteichus Hindustanus Complexed With Bleomycin Derivative" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 4 no DBJ BAC41730 . "bleomycin resistance [Retroviral vector pCX4bleo]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 5 no DBJ BAF75469 . "zeocin resistant protein [synthetic construct]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 6 no DBJ BAG54978 . "zeocin registance [Shuttle vector pCRB15]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 7 no DBJ BAG71041 . "zeocin resistant [synthetic construct]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 8 no DBJ BAI39424 . "bleomycin resistance protein [Expression vector pTY2b]" . . . . . 101.61 126 98.41 98.41 2.07e-80 . . . . 4786 1 9 no EMBL CAA37050 . "unnamed protein product [Streptoalloteichus hindustanus]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 10 no EMBL CAA83658 . "phleomycin binding protein [synthetic construct]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 11 no EMBL CAD21454 . "BlEomycin resistance protein [Trypanosoma brucei]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 12 no GB AAA72449 . "phleomycin/zeocin binding protein [Cloning vector pZEO]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 13 no GB AAA72451 . "phleomycin/zeocin binding protein [Cloning vector pZEO]" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 14 no GB AAA73162 . "synthetic fusion protein [synthetic construct]" . . . . . 100.00 1149 100.00 100.00 7.68e-75 . . . . 4786 1 15 no GB AAA73163 . "synthetic fusion protein [synthetic construct]" . . . . . 100.00 1144 100.00 100.00 6.05e-75 . . . . 4786 1 16 no GB AAA93507 . "(thymidine kinase):(phleomycin/zeocin binding protein) fusion protein [Cloning vector pZEO-SG1]" . . . . . 100.00 740 100.00 100.00 5.25e-78 . . . . 4786 1 17 no SP P17493 . "RecName: Full=Bleomycin resistance protein; Short=BRP; AltName: Full=Phleomycin resistance protein [Streptoalloteichus hindusta" . . . . . 100.00 124 100.00 100.00 2.71e-82 . . . . 4786 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'S. hindustanus bleomycin resistance protein' common 4786 1 'Sh BRP' abbreviation 4786 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 . 4786 1 2 . ALA . 4786 1 3 . LYS . 4786 1 4 . LEU . 4786 1 5 . THR . 4786 1 6 . SER . 4786 1 7 . ALA . 4786 1 8 . VAL . 4786 1 9 . PRO . 4786 1 10 . VAL . 4786 1 11 . LEU . 4786 1 12 . THR . 4786 1 13 . ALA . 4786 1 14 . ARG . 4786 1 15 . ASP . 4786 1 16 . VAL . 4786 1 17 . ALA . 4786 1 18 . GLY . 4786 1 19 . ALA . 4786 1 20 . VAL . 4786 1 21 . GLU . 4786 1 22 . PHE . 4786 1 23 . TRP . 4786 1 24 . THR . 4786 1 25 . ASP . 4786 1 26 . ARG . 4786 1 27 . LEU . 4786 1 28 . GLY . 4786 1 29 . PHE . 4786 1 30 . SER . 4786 1 31 . ARG . 4786 1 32 . ASP . 4786 1 33 . PHE . 4786 1 34 . VAL . 4786 1 35 . GLU . 4786 1 36 . ASP . 4786 1 37 . ASP . 4786 1 38 . PHE . 4786 1 39 . ALA . 4786 1 40 . GLY . 4786 1 41 . VAL . 4786 1 42 . VAL . 4786 1 43 . ARG . 4786 1 44 . ASP . 4786 1 45 . ASP . 4786 1 46 . VAL . 4786 1 47 . THR . 4786 1 48 . LEU . 4786 1 49 . PHE . 4786 1 50 . ILE . 4786 1 51 . SER . 4786 1 52 . ALA . 4786 1 53 . VAL . 4786 1 54 . GLN . 4786 1 55 . ASP . 4786 1 56 . GLN . 4786 1 57 . VAL . 4786 1 58 . VAL . 4786 1 59 . PRO . 4786 1 60 . ASP . 4786 1 61 . ASN . 4786 1 62 . THR . 4786 1 63 . LEU . 4786 1 64 . ALA . 4786 1 65 . TRP . 4786 1 66 . VAL . 4786 1 67 . TRP . 4786 1 68 . VAL . 4786 1 69 . ARG . 4786 1 70 . GLY . 4786 1 71 . LEU . 4786 1 72 . ASP . 4786 1 73 . GLU . 4786 1 74 . LEU . 4786 1 75 . TYR . 4786 1 76 . ALA . 4786 1 77 . GLU . 4786 1 78 . TRP . 4786 1 79 . SER . 4786 1 80 . GLU . 4786 1 81 . VAL . 4786 1 82 . VAL . 4786 1 83 . SER . 4786 1 84 . THR . 4786 1 85 . ASN . 4786 1 86 . PHE . 4786 1 87 . ARG . 4786 1 88 . ASP . 4786 1 89 . ALA . 4786 1 90 . SER . 4786 1 91 . GLY . 4786 1 92 . PRO . 4786 1 93 . ALA . 4786 1 94 . MET . 4786 1 95 . THR . 4786 1 96 . GLU . 4786 1 97 . ILE . 4786 1 98 . GLY . 4786 1 99 . GLU . 4786 1 100 . GLN . 4786 1 101 . PRO . 4786 1 102 . TRP . 4786 1 103 . GLY . 4786 1 104 . ARG . 4786 1 105 . GLU . 4786 1 106 . PHE . 4786 1 107 . ALA . 4786 1 108 . LEU . 4786 1 109 . ARG . 4786 1 110 . ASP . 4786 1 111 . PRO . 4786 1 112 . ALA . 4786 1 113 . GLY . 4786 1 114 . ASN . 4786 1 115 . CYS . 4786 1 116 . VAL . 4786 1 117 . HIS . 4786 1 118 . PHE . 4786 1 119 . VAL . 4786 1 120 . ALA . 4786 1 121 . GLU . 4786 1 122 . GLU . 4786 1 123 . GLN . 4786 1 124 . ASP . 4786 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 4786 1 . ALA 2 2 4786 1 . LYS 3 3 4786 1 . LEU 4 4 4786 1 . THR 5 5 4786 1 . SER 6 6 4786 1 . ALA 7 7 4786 1 . VAL 8 8 4786 1 . PRO 9 9 4786 1 . VAL 10 10 4786 1 . LEU 11 11 4786 1 . THR 12 12 4786 1 . ALA 13 13 4786 1 . ARG 14 14 4786 1 . ASP 15 15 4786 1 . VAL 16 16 4786 1 . ALA 17 17 4786 1 . GLY 18 18 4786 1 . ALA 19 19 4786 1 . VAL 20 20 4786 1 . GLU 21 21 4786 1 . PHE 22 22 4786 1 . TRP 23 23 4786 1 . THR 24 24 4786 1 . ASP 25 25 4786 1 . ARG 26 26 4786 1 . LEU 27 27 4786 1 . GLY 28 28 4786 1 . PHE 29 29 4786 1 . SER 30 30 4786 1 . ARG 31 31 4786 1 . ASP 32 32 4786 1 . PHE 33 33 4786 1 . VAL 34 34 4786 1 . GLU 35 35 4786 1 . ASP 36 36 4786 1 . ASP 37 37 4786 1 . PHE 38 38 4786 1 . ALA 39 39 4786 1 . GLY 40 40 4786 1 . VAL 41 41 4786 1 . VAL 42 42 4786 1 . ARG 43 43 4786 1 . ASP 44 44 4786 1 . ASP 45 45 4786 1 . VAL 46 46 4786 1 . THR 47 47 4786 1 . LEU 48 48 4786 1 . PHE 49 49 4786 1 . ILE 50 50 4786 1 . SER 51 51 4786 1 . ALA 52 52 4786 1 . VAL 53 53 4786 1 . GLN 54 54 4786 1 . ASP 55 55 4786 1 . GLN 56 56 4786 1 . VAL 57 57 4786 1 . VAL 58 58 4786 1 . PRO 59 59 4786 1 . ASP 60 60 4786 1 . ASN 61 61 4786 1 . THR 62 62 4786 1 . LEU 63 63 4786 1 . ALA 64 64 4786 1 . TRP 65 65 4786 1 . VAL 66 66 4786 1 . TRP 67 67 4786 1 . VAL 68 68 4786 1 . ARG 69 69 4786 1 . GLY 70 70 4786 1 . LEU 71 71 4786 1 . ASP 72 72 4786 1 . GLU 73 73 4786 1 . LEU 74 74 4786 1 . TYR 75 75 4786 1 . ALA 76 76 4786 1 . GLU 77 77 4786 1 . TRP 78 78 4786 1 . SER 79 79 4786 1 . GLU 80 80 4786 1 . VAL 81 81 4786 1 . VAL 82 82 4786 1 . SER 83 83 4786 1 . THR 84 84 4786 1 . ASN 85 85 4786 1 . PHE 86 86 4786 1 . ARG 87 87 4786 1 . ASP 88 88 4786 1 . ALA 89 89 4786 1 . SER 90 90 4786 1 . GLY 91 91 4786 1 . PRO 92 92 4786 1 . ALA 93 93 4786 1 . MET 94 94 4786 1 . THR 95 95 4786 1 . GLU 96 96 4786 1 . ILE 97 97 4786 1 . GLY 98 98 4786 1 . GLU 99 99 4786 1 . GLN 100 100 4786 1 . PRO 101 101 4786 1 . TRP 102 102 4786 1 . GLY 103 103 4786 1 . ARG 104 104 4786 1 . GLU 105 105 4786 1 . PHE 106 106 4786 1 . ALA 107 107 4786 1 . LEU 108 108 4786 1 . ARG 109 109 4786 1 . ASP 110 110 4786 1 . PRO 111 111 4786 1 . ALA 112 112 4786 1 . GLY 113 113 4786 1 . ASN 114 114 4786 1 . CYS 115 115 4786 1 . VAL 116 116 4786 1 . HIS 117 117 4786 1 . PHE 118 118 4786 1 . VAL 119 119 4786 1 . ALA 120 120 4786 1 . GLU 121 121 4786 1 . GLU 122 122 4786 1 . GLN 123 123 4786 1 . ASP 124 124 4786 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4786 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . ZN . 4786 2 stop_ save_ save_BLM _Entity.Sf_category entity _Entity.Sf_framecode BLM _Entity.Entry_ID 4786 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name BLM _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 BLM _Entity.Nonpolymer_comp_label $chem_comp_BLM _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 . BLM . 4786 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 4786 _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 $Sh_BRP . 2017 organism . 'Streptoalloteichus hindustanus' . . . Bacteria . Streptoalloteichus hindustanus . . . . . . . . . . . . . . . . . . . . . 4786 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 4786 _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 $Sh_BRP . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4786 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 4786 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Processing_site RCSB _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 Jun 15 12:20:01 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 [Zn+2] SMILES ACDLabs 10.04 4786 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4786 ZN [Zn++] SMILES CACTVS 3.341 4786 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4786 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4786 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 4786 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4786 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 4786 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4786 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4786 ZN stop_ save_ save_chem_comp_BLM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BLM _Chem_comp.Entry_ID 4786 _Chem_comp.ID BLM _Chem_comp.Provenance . _Chem_comp.Name 'BLEOMYCIN A2' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BLM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-12-01 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BLM _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 N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C55 H85 N17 O21 S3' _Chem_comp.Formula_weight 1416.560 _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 1EWJ _Chem_comp.Processing_site PDBE _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 Jun 15 12:24:53 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 O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCS(C)C)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N SMILES ACDLabs 10.04 4786 BLM C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C SMILES_CANONICAL CACTVS 3.341 4786 BLM C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C SMILES CACTVS 3.341 4786 BLM Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4786 BLM Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O SMILES 'OpenEye OEToolkits' 1.5.0 4786 BLM InChI=1S/C55H85N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81,96H,7-13,15-16,56H2,1-6H3,(H2,57,76)(H2,59,82)(H2,60,88)(H,61,65)(H,62,84)(H,63,85)(H,66,87)(H,70,83)(H,71,86)(H2,58,69,72)/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 InChI InChI 1.03 4786 BLM ZGCQRJQBETWECF-UAPAGMARSA-N InChIKey InChI 1.03 4786 BLM 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 '(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(1R,2S,3S)-4-{[(1S,2R)-1-{[2-(4-{[3-(dimethyl-lambda~4~-sulfanyl)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]carbamoyl}-2-hydroxypropyl]amino}-2-hydroxy-1,3-dimethyl-4-oxobutyl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 4786 BLM 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 NA . NA . . N . . N 0 . . . . no no . . . . 18.979 . 74.267 . 10.976 . -4.700 9.460 2.362 1 . 4786 BLM C2 . C2 . . C . . S 0 . . . . no no . . . . 21.240 . 74.322 . 12.006 . -4.141 7.109 2.395 2 . 4786 BLM C1 . C1 . . C . . N 0 . . . . no no . . . . 20.343 . 74.314 . 10.783 . -4.752 8.283 1.645 3 . 4786 BLM O1 . O1 . . O . . N 0 . . . . no no . . . . 20.750 . 74.268 . 9.645 . -5.277 8.188 0.538 4 . 4786 BLM NC . NC . . N . . N 0 . . . . no no . . . . 21.222 . 71.905 . 11.462 . -2.643 6.603 0.526 5 . 4786 BLM C3 . C3 . . C . . N 0 . . . . no no . . . . 21.758 . 72.917 . 12.367 . -3.651 6.043 1.417 6 . 4786 BLM NB . NB . . N . . N 0 . . . . no no . . . . 20.526 . 74.840 . 13.232 . -5.152 6.598 3.287 7 . 4786 BLM ND . ND . . N . . N 0 . . . . no no . . . . 23.785 . 67.897 . 12.947 . 0.171 5.899 -3.388 8 . 4786 BLM C5 . C5 . . C . . N 0 . . . . no no . . . . 22.532 . 69.918 . 12.256 . -1.222 6.253 -1.456 9 . 4786 BLM C4 . C4 . . C . . N 0 . . . . no no . . . . 22.755 . 68.442 . 12.259 . -0.748 5.307 -2.547 10 . 4786 BLM O4 . O4 . . O . . N 0 . . . . no no . . . . 21.953 . 67.662 . 11.613 . -1.128 4.146 -2.666 11 . 4786 BLM C8 . C8 . . C . . N 0 . . . . yes no . . . . 19.750 . 70.033 . 15.393 . 0.044 3.544 1.550 12 . 4786 BLM C9 . C9 . . C . . N 0 . . . . yes no . . . . 18.255 . 70.106 . 15.108 . -0.526 2.289 1.472 13 . 4786 BLM C10 . C10 . . C . . N 0 . . . . yes no . . . . 17.842 . 70.306 . 13.893 . -1.667 2.230 0.726 14 . 4786 BLM NG . NG . . N . . N 0 . . . . yes no . . . . 18.870 . 70.437 . 12.814 . -2.246 3.255 0.093 15 . 4786 BLM C7 . C7 . . C . . N 0 . . . . yes no . . . . 20.202 . 70.360 . 13.110 . -1.596 4.424 0.245 16 . 4786 BLM NE . NE . . N . . N 0 . . . . yes no . . . . 20.624 . 70.184 . 14.239 . -0.466 4.637 0.946 17 . 4786 BLM C6 . C6 . . C . . S 0 . . . . no no . . . . 21.157 . 70.518 . 11.903 . -2.190 5.610 -0.437 18 . 4786 BLM NF . NF . . N . . N 0 . . . . no no . . . . 20.256 . 69.843 . 16.618 . 1.233 3.696 2.305 19 . 4786 BLM CA . CA . . C . . N 0 . . . . no no . . . . 17.301 . 69.973 . 16.281 . 0.060 1.100 2.150 20 . 4786 BLM C12 . C12 . . C . . N 0 . . . . no no . . . . 16.531 . 70.439 . 13.325 . -2.387 0.942 0.557 21 . 4786 BLM O12 . O12 . . O . . N 0 . . . . no no . . . . 15.526 . 70.296 . 14.031 . -2.350 0.111 1.461 22 . 4786 BLM NH . NH . . N . . N 0 . . . . no no . . . . 16.504 . 70.682 . 11.967 . -3.061 0.820 -0.625 23 . 4786 BLM C13 . C13 . . C . . S 0 . . . . no no . . . . 15.287 . 70.858 . 11.204 . -3.851 -0.396 -0.934 24 . 4786 BLM C30 . C30 . . C . . N 0 . . . . no no . . . . 14.794 . 69.543 . 10.637 . -3.747 -0.590 -2.440 25 . 4786 BLM O30 . O30 . . O . . N 0 . . . . no no . . . . 13.600 . 69.375 . 10.388 . -3.701 0.352 -3.229 26 . 4786 BLM C14 . C14 . . C . . R 0 . . . . no no . . . . 15.495 . 71.884 . 10.077 . -5.295 -0.221 -0.438 27 . 4786 BLM C27 . C27 . . C . . N 0 . . . . yes no . . . . 16.759 . 71.659 . 9.264 . -6.142 -1.455 -0.671 28 . 4786 BLM OH1 . OH1 . . O . . N 0 . . . . no no . . . . 15.528 . 73.163 . 10.674 . -5.904 0.920 -1.042 29 . 4786 BLM NJ . NJ . . N . . N 0 . . . . yes no . . . . 17.936 . 71.370 . 9.796 . -6.304 -1.909 -1.933 30 . 4786 BLM C28 . C28 . . C . . N 0 . . . . yes no . . . . 16.875 . 71.839 . 7.918 . -6.780 -2.185 0.266 31 . 4786 BLM C29 . C29 . . C . . N 0 . . . . yes no . . . . 18.786 . 71.374 . 8.792 . -7.073 -2.963 -1.775 32 . 4786 BLM NI . NI . . N . . N 0 . . . . yes no . . . . 18.146 . 71.655 . 7.669 . -7.388 -3.169 -0.461 33 . 4786 BLM NK . NK . . N . . N 0 . . . . no no . . . . 15.712 . 68.594 . 10.424 . -3.695 -1.929 -2.798 34 . 4786 BLM C34 . C34 . . C . . S 0 . . . . no no . . . . 16.733 . 67.953 . 7.704 . -1.359 -3.675 -3.732 35 . 4786 BLM C36 . C36 . . C . . N 0 . . . . no no . . . . 17.803 . 67.355 . 6.800 . -0.671 -5.029 -3.939 36 . 4786 BLM O36 . O36 . . O . . N 0 . . . . no no . . . . 17.531 . 66.886 . 5.690 . 0.380 -5.112 -4.575 37 . 4786 BLM OH2 . OH2 . . O . . N 0 . . . . no no . . . . 15.599 . 65.910 . 7.995 . -2.765 -4.105 -5.656 38 . 4786 BLM C31 . C31 . . C . . R 0 . . . . no no . . . . 15.359 . 67.287 . 9.885 . -3.576 -2.372 -4.169 39 . 4786 BLM CB . CB . . C . . N 0 . . . . no no . . . . 15.435 . 66.268 . 11.013 . -4.966 -2.464 -4.796 40 . 4786 BLM C33 . C33 . . C . . S 0 . . . . no no . . . . 16.313 . 66.891 . 8.745 . -2.803 -3.704 -4.282 41 . 4786 BLM CC . CC . . C . . N 0 . . . . no no . . . . 15.559 . 68.428 . 6.852 . -0.501 -2.555 -4.322 42 . 4786 BLM NL . NL . . N . . N 0 . . . . no no . . . . 19.053 . 67.355 . 7.283 . -1.323 -6.097 -3.348 43 . 4786 BLM C37 . C37 . . C . . S 0 . . . . no no . . . . 20.166 . 66.778 . 6.545 . -0.831 -7.454 -3.415 44 . 4786 BLM C40 . C40 . . C . . N 0 . . . . no no . . . . 20.161 . 65.262 . 6.735 . -1.348 -8.069 -4.712 45 . 4786 BLM O40 . O40 . . O . . N 0 . . . . no no . . . . 19.968 . 64.774 . 7.850 . -2.453 -7.809 -5.183 46 . 4786 BLM C38 . C38 . . C . . R 0 . . . . no no . . . . 21.492 . 67.372 . 7.039 . -1.232 -8.293 -2.193 47 . 4786 BLM OH3 . OH3 . . O . . N 0 . . . . no no . . . . 21.181 . 68.619 . 7.651 . -2.651 -8.419 -2.111 48 . 4786 BLM CD . CD . . C . . N 0 . . . . no no . . . . 22.476 . 67.571 . 5.893 . -0.743 -7.680 -0.886 49 . 4786 BLM NM . NM . . N . . N 0 . . . . no no . . . . 20.319 . 64.486 . 5.654 . -0.451 -8.978 -5.255 50 . 4786 BLM C42 . C42 . . C . . N 0 . . . . no no . . . . 21.716 . 62.442 . 5.852 . -0.716 -11.236 -6.224 51 . 4786 BLM C49 . C49 . . C . . N 0 . . . . no no . . . . 22.902 . 54.059 . 4.954 . -4.686 -13.381 0.940 52 . 4786 BLM O49 . O49 . . O . . N 0 . . . . no no . . . . 23.178 . 53.328 . 4.009 . -4.510 -13.453 2.179 53 . 4786 BLM C43 . C43 . . C . . N 0 . . . . yes no . . . . 21.770 . 61.011 . 6.287 . -1.751 -11.690 -5.224 54 . 4786 BLM C41 . C41 . . C . . N 0 . . . . no no . . . . 20.306 . 63.027 . 5.739 . -0.734 -9.727 -6.456 55 . 4786 BLM S43 . S43 . . S . . N 0 . . . . yes no . . . . 21.567 . 60.454 . 7.916 . -3.295 -12.113 -5.800 56 . 4786 BLM C44 . C44 . . C . . N 0 . . . . yes no . . . . 21.838 . 58.852 . 7.428 . -3.749 -12.457 -4.182 57 . 4786 BLM C45 . C45 . . C . . N 0 . . . . yes no . . . . 22.075 . 58.831 . 6.050 . -2.681 -12.217 -3.342 58 . 4786 BLM NN . NN . . N . . N 0 . . . . yes no . . . . 22.024 . 60.083 . 5.445 . -1.523 -11.773 -3.949 59 . 4786 BLM C47 . C47 . . C . . N 0 . . . . yes no . . . . 23.055 . 56.131 . 3.549 . -2.376 -12.586 0.494 60 . 4786 BLM C48 . C48 . . C . . N 0 . . . . yes no . . . . 22.835 . 55.557 . 4.761 . -3.638 -12.939 0.064 61 . 4786 BLM NO . NO . . N . . N 0 . . . . yes no . . . . 22.466 . 56.444 . 5.748 . -3.861 -12.844 -1.296 62 . 4786 BLM C46 . C46 . . C . . N 0 . . . . yes no . . . . 22.392 . 57.659 . 5.318 . -2.761 -12.420 -1.884 63 . 4786 BLM S46 . S46 . . S . . N 0 . . . . yes no . . . . 22.778 . 57.844 . 3.625 . -1.420 -12.117 -0.851 64 . 4786 BLM NP . NP . . N . . N 0 . . . . no no . . . . 22.656 . 53.655 . 6.195 . -5.927 -13.709 0.361 65 . 4786 BLM C50 . C50 . . C . . N 0 . . . . no no . . . . 22.661 . 52.252 . 6.506 . -7.083 -14.147 1.111 66 . 4786 BLM C51 . C51 . . C . . N 0 . . . . no no . . . . 23.635 . 51.907 . 7.595 . -7.968 -12.986 1.551 67 . 4786 BLM C52 . C52 . . C . . N 0 . . . . no no . . . . 23.730 . 50.387 . 7.762 . -8.483 -12.168 0.374 68 . 4786 BLM S53 . S53 . . S . . N 0 . . . . no no . . . . 22.463 . 49.785 . 8.886 . -9.481 -10.818 0.921 69 . 4786 BLM C55 . C55 . . C . . N 0 . . . . no no . . . . 23.295 . 49.432 . 10.411 . -8.433 -9.797 1.910 70 . 4786 BLM C54 . C54 . . C . . N 0 . . . . no no . . . . 21.985 . 48.178 . 8.310 . -9.871 -9.876 -0.521 71 . 4786 BLM O59 . O59 . . O . . N 0 . . . . no no . . . . 13.504 . 77.163 . 9.598 . -6.291 4.999 1.039 72 . 4786 BLM O58 . O58 . . O . . N 0 . . . . no no . . . . 16.745 . 75.899 . 10.616 . -8.123 2.682 -1.093 73 . 4786 BLM C61 . C61 . . C . . N 0 . . . . no no . . . . 13.960 . 75.451 . 7.240 . -5.975 2.735 2.797 74 . 4786 BLM O61 . O61 . . O . . N 0 . . . . no no . . . . 14.661 . 74.777 . 6.233 . -5.324 1.563 3.252 75 . 4786 BLM O56 . O56 . . O . . N 0 . . . . no no . . . . 15.162 . 74.761 . 12.741 . -5.967 3.085 -2.826 76 . 4786 BLM C60 . C60 . . C . . S 0 . . . . no no . . . . 14.686 . 75.287 . 8.576 . -6.282 2.575 1.312 77 . 4786 BLM O62 . O62 . . O . . N 0 . . . . no no . . . . 14.011 . 74.241 . 9.292 . -5.034 2.343 0.643 78 . 4786 BLM C63 . C63 . . C . . R 0 . . . . no no . . . . 14.347 . 73.947 . 10.661 . -5.169 2.109 -0.762 79 . 4786 BLM C57 . C57 . . C . . S 0 . . . . no no . . . . 14.576 . 75.213 . 11.520 . -5.816 3.323 -1.432 80 . 4786 BLM C58 . C58 . . C . . S 0 . . . . no no . . . . 15.400 . 76.305 . 10.772 . -7.159 3.689 -0.790 81 . 4786 BLM C59 . C59 . . C . . S 0 . . . . no no . . . . 14.783 . 76.587 . 9.393 . -7.005 3.804 0.730 82 . 4786 BLM C69 . C69 . . C . . S 0 . . . . no no . . . . 16.436 . 75.505 . 14.652 . -6.697 4.199 -4.840 83 . 4786 BLM C68 . C68 . . C . . S 0 . . . . no no . . . . 16.428 . 74.219 . 15.494 . -6.107 3.200 -5.836 84 . 4786 BLM C67 . C67 . . C . . R 0 . . . . no no . . . . 15.123 . 74.093 . 16.312 . -4.632 3.506 -6.104 85 . 4786 BLM C65 . C65 . . C . . R 0 . . . . no no . . . . 13.864 . 74.284 . 15.446 . -3.869 3.620 -4.778 86 . 4786 BLM O64 . O64 . . O . . N 0 . . . . no no . . . . 13.959 . 75.427 . 14.599 . -4.479 4.581 -3.912 87 . 4786 BLM C64 . C64 . . C . . R 0 . . . . no no . . . . 15.137 . 75.655 . 13.834 . -5.840 4.286 -3.578 88 . 4786 BLM O68 . O68 . . O . . N 0 . . . . no no . . . . 17.496 . 74.056 . 16.407 . -6.855 3.263 -7.048 89 . 4786 BLM O67 . O67 . . O . . N 0 . . . . no no . . . . 15.073 . 72.807 . 16.897 . -4.059 2.454 -6.876 90 . 4786 BLM O69 . O69 . . O . . N 0 . . . . no no . . . . 16.570 . 76.632 . 15.490 . -6.742 5.502 -5.425 91 . 4786 BLM NQ . NQ . . N . . N 0 . . . . no no . . . . 19.581 . 73.722 . 17.157 . -8.902 3.680 -7.893 92 . 4786 BLM C70 . C70 . . C . . N 0 . . . . no no . . . . 18.724 . 73.659 . 16.089 . -8.191 2.991 -6.942 93 . 4786 BLM O70 . O70 . . O . . N 0 . . . . no no . . . . 19.122 . 73.268 . 15.027 . -8.692 2.237 -6.115 94 . 4786 BLM O66 . O66 . . O . . N 0 . . . . no no . . . . 11.516 . 74.777 . 15.583 . -1.785 4.155 -3.740 95 . 4786 BLM C66 . C66 . . C . . N 0 . . . . no no . . . . 12.654 . 74.532 . 16.356 . -2.425 4.059 -4.999 96 . 4786 BLM HA2 . HA2 . . H . . N 0 . . . . no no . . . . 18.635 . 74.305 . 11.935 . -4.277 9.518 3.283 97 . 4786 BLM HA1 . HA1 . . H . . N 0 . . . . no no . . . . 18.375 . 74.261 . 10.153 . -5.084 10.319 1.982 98 . 4786 BLM H2 . H2 . . H . . N 0 . . . . no no . . . . 22.087 . 74.990 . 11.726 . -3.319 7.468 3.025 99 . 4786 BLM HNC . HNC . . H . . N 0 . . . . no no . . . . 21.739 . 71.944 . 10.583 . -3.043 7.398 0.026 100 . 4786 BLM H3E . H3E . . H . . N 0 . . . . no no . . . . 22.872 . 72.887 . 12.399 . -3.210 5.197 1.955 101 . 4786 BLM H3X . H3X . . H . . N 0 . . . . no no . . . . 21.548 . 72.665 . 13.432 . -4.480 5.648 0.820 102 . 4786 BLM HB1 . HB1 . . H . . N 0 . . . . no no . . . . 21.129 . 74.845 . 14.054 . -5.830 7.233 3.671 103 . 4786 BLM HB2 . HB2 . . H . . N 0 . . . . no no . . . . 19.667 . 74.318 . 13.407 . -5.044 5.673 3.668 104 . 4786 BLM HD2 . HD2 . . H . . N 0 . . . . no no . . . . 24.418 . 68.512 . 13.457 . 0.475 6.860 -3.269 105 . 4786 BLM HD1 . HD1 . . H . . N 0 . . . . no no . . . . 23.937 . 66.888 . 12.949 . 0.577 5.385 -4.162 106 . 4786 BLM H5E . H5E . . H . . N 0 . . . . no no . . . . 22.835 . 70.314 . 13.253 . -1.690 7.120 -1.938 107 . 4786 BLM H5X . H5X . . H . . N 0 . . . . no no . . . . 23.292 . 70.380 . 11.584 . -0.327 6.611 -0.930 108 . 4786 BLM H6 . H6 . . H . . N 0 . . . . no no . . . . 20.761 . 69.948 . 11.029 . -3.108 5.319 -0.979 109 . 4786 BLM HF2 . HF2 . . H . . N 0 . . . . no no . . . . 21.256 . 69.794 . 16.808 . 1.555 4.616 2.515 110 . 4786 BLM HF1 . HF1 . . H . . N 0 . . . . no no . . . . 19.833 . 68.993 . 16.992 . 1.768 2.886 2.528 111 . 4786 BLM HAA . HAA . . H . . N 0 . . . . no no . . . . 16.207 . 70.026 . 16.072 . 1.095 1.304 2.456 112 . 4786 BLM HAB . HAB . . H . . N 0 . . . . no no . . . . 17.523 . 69.027 . 16.828 . -0.516 0.823 3.043 113 . 4786 BLM HAC . HAC . . H . . N 0 . . . . no no . . . . 17.563 . 70.732 . 17.054 . 0.061 0.222 1.490 114 . 4786 BLM HNH . HNH . . H . . N 0 . . . . no no . . . . 17.415 . 70.733 . 11.511 . -3.118 1.547 -1.307 115 . 4786 BLM H13 . H13 . . H . . N 0 . . . . no no . . . . 14.506 . 71.245 . 11.899 . -3.363 -1.230 -0.415 116 . 4786 BLM H14 . H14 . . H . . N 0 . . . . no no . . . . 14.654 . 71.777 . 9.352 . -5.289 -0.018 0.642 117 . 4786 BLM H28 . H28 . . H . . N 0 . . . . no no . . . . 16.095 . 72.084 . 7.177 . -6.874 -2.123 1.340 118 . 4786 BLM H29 . H29 . . H . . N 0 . . . . no no . . . . 19.867 . 71.173 . 8.878 . -7.433 -3.611 -2.561 119 . 4786 BLM HNI . HNI . . H . . N 0 . . . . no no . . . . 18.571 . 71.720 . 6.744 . -7.965 -3.915 -0.094 120 . 4786 BLM HNK . HNK . . H . . N 0 . . . . no no . . . . 16.665 . 68.862 . 10.668 . -3.699 -2.641 -2.075 121 . 4786 BLM H34 . H34 . . H . . N 0 . . . . no no . . . . 17.123 . 68.839 . 8.255 . -1.395 -3.534 -2.643 122 . 4786 BLM HO2 . HO2 . . H . . N 0 . . . . no no . . . . 15.340 . 65.257 . 8.635 . -2.055 -4.759 -5.726 123 . 4786 BLM H31 . H31 . . H . . N 0 . . . . no no . . . . 14.326 . 67.321 . 9.466 . -3.020 -1.588 -4.695 124 . 4786 BLM HBA . HBA . . H . . N 0 . . . . no no . . . . 15.164 . 65.267 . 10.600 . -5.609 -3.167 -4.255 125 . 4786 BLM HBB . HBB . . H . . N 0 . . . . no no . . . . 16.425 . 66.267 . 11.525 . -5.464 -1.488 -4.772 126 . 4786 BLM HBC . HBC . . H . . N 0 . . . . no no . . . . 14.810 . 66.552 . 11.891 . -4.904 -2.785 -5.840 127 . 4786 BLM H33 . H33 . . H . . N 0 . . . . no no . . . . 17.261 . 66.604 . 9.256 . -3.381 -4.476 -3.760 128 . 4786 BLM HCB . HCB . . H . . N 0 . . . . no no . . . . 14.775 . 68.865 . 7.513 . -0.561 -2.531 -5.415 129 . 4786 BLM HCC . HCC . . H . . N 0 . . . . no no . . . . 15.877 . 69.134 . 6.050 . 0.552 -2.684 -4.050 130 . 4786 BLM HCA . HCA . . H . . N 0 . . . . no no . . . . 15.156 . 67.618 . 6.199 . -0.819 -1.577 -3.947 131 . 4786 BLM HNL . HNL . . H . . N 0 . . . . no no . . . . 19.155 . 67.788 . 8.200 . -2.172 -5.936 -2.816 132 . 4786 BLM H37 . H37 . . H . . N 0 . . . . no no . . . . 20.057 . 67.015 . 5.460 . 0.262 -7.385 -3.478 133 . 4786 BLM H38 . H38 . . H . . N 0 . . . . no no . . . . 21.981 . 66.677 . 7.761 . -0.821 -9.306 -2.275 134 . 4786 BLM HO3 . HO3 . . H . . N 0 . . . . no no . . . . 22.001 . 68.986 . 7.956 . -3.018 -7.839 -2.796 135 . 4786 BLM HDB . HDB . . H . . N 0 . . . . no no . . . . 23.439 . 68.002 . 6.251 . -1.203 -6.703 -0.706 136 . 4786 BLM HDC . HDC . . H . . N 0 . . . . no no . . . . 22.638 . 66.624 . 5.326 . 0.345 -7.565 -0.884 137 . 4786 BLM HDA . HDA . . H . . N 0 . . . . no no . . . . 22.032 . 68.187 . 5.076 . -1.026 -8.317 -0.041 138 . 4786 BLM HNM . HNM . . H . . N 0 . . . . no no . . . . 20.447 . 64.997 . 4.780 . 0.440 -9.122 -4.789 139 . 4786 BLM H2E . H2E . . H . . N 0 . . . . no no . . . . 22.343 . 63.073 . 6.523 . -0.902 -11.751 -7.175 140 . 4786 BLM H2X . H2X . . H . . N 0 . . . . no no . . . . 22.266 . 62.574 . 4.891 . 0.281 -11.556 -5.897 141 . 4786 BLM H1E . H1E . . H . . N 0 . . . . no no . . . . 19.656 . 62.677 . 6.574 . 0.033 -9.453 -7.188 142 . 4786 BLM H1X . H1X . . H . . N 0 . . . . no no . . . . 19.750 . 62.578 . 4.882 . -1.704 -9.388 -6.836 143 . 4786 BLM H44 . H44 . . H . . N 0 . . . . no no . . . . 21.858 . 57.891 . 7.969 . -4.743 -12.804 -3.940 144 . 4786 BLM H47 . H47 . . H . . N 0 . . . . no no . . . . 23.361 . 55.429 . 2.755 . -1.977 -12.580 1.498 145 . 4786 BLM HNP . HNP . . H . . N 0 . . . . no no . . . . 22.471 . 54.389 . 6.878 . -6.048 -13.576 -0.637 146 . 4786 BLM H501 . H501 . . H . . N 0 . . . . no no . . . . 21.635 . 51.893 . 6.756 . -6.726 -14.718 1.973 147 . 4786 BLM H502 . H502 . . H . . N 0 . . . . no no . . . . 22.847 . 51.639 . 5.593 . -7.647 -14.823 0.461 148 . 4786 BLM H511 . H511 . . H . . N 0 . . . . no no . . . . 24.634 . 52.369 . 7.420 . -7.390 -12.335 2.218 149 . 4786 BLM H512 . H512 . . H . . N 0 . . . . no no . . . . 23.383 . 52.415 . 8.554 . -8.815 -13.363 2.138 150 . 4786 BLM H521 . H521 . . H . . N 0 . . . . no no . . . . 23.692 . 49.861 . 6.779 . -7.659 -11.740 -0.203 151 . 4786 BLM H522 . H522 . . H . . N 0 . . . . no no . . . . 24.749 . 50.070 . 8.083 . -9.108 -12.769 -0.293 152 . 4786 BLM H53 . H53 . . H . . N 0 . . . . no no . . . . 21.476 . 50.626 . 8.984 . -10.580 -11.224 1.584 153 . 4786 BLM H551 . H551 . . H . . N 0 . . . . no no . . . . 22.509 . 49.058 . 11.108 . -8.787 -9.837 2.941 154 . 4786 BLM H552 . H552 . . H . . N 0 . . . . no no . . . . 24.157 . 48.734 . 10.297 . -7.414 -10.180 1.840 155 . 4786 BLM H553 . H553 . . H . . N 0 . . . . no no . . . . 23.873 . 50.296 . 10.813 . -8.486 -8.777 1.527 156 . 4786 BLM H541 . H541 . . H . . N 0 . . . . no no . . . . 21.199 . 47.804 . 9.007 . -10.632 -9.140 -0.256 157 . 4786 BLM H542 . H542 . . H . . N 0 . . . . no no . . . . 21.663 . 48.172 . 7.242 . -8.962 -9.380 -0.864 158 . 4786 BLM H543 . H543 . . H . . N 0 . . . . no no . . . . 22.845 . 47.476 . 8.202 . -10.248 -10.557 -1.286 159 . 4786 BLM HO59 . HO59 . . H . . N 0 . . . . no no . . . . 13.563 . 77.965 . 10.102 . -6.952 5.646 1.332 160 . 4786 BLM HO58 . HO58 . . H . . N 0 . . . . no no . . . . 17.247 . 76.564 . 10.160 . -7.781 1.854 -0.723 161 . 4786 BLM H611 . H611 . . H . . N 0 . . . . no no . . . . 13.787 . 76.522 . 6.985 . -6.902 2.872 3.356 162 . 4786 BLM H612 . H612 . . H . . N 0 . . . . no no . . . . 12.895 . 75.125 . 7.299 . -5.322 3.594 2.953 163 . 4786 BLM HO61 . HO61 . . H . . N 0 . . . . no no . . . . 14.210 . 74.878 . 5.403 . -5.187 1.666 4.210 164 . 4786 BLM H60 . H60 . . H . . N 0 . . . . no no . . . . 15.751 . 75.016 . 8.387 . -6.908 1.683 1.196 165 . 4786 BLM H63 . H63 . . H . . N 0 . . . . no no . . . . 13.481 . 73.403 . 11.107 . -4.166 1.954 -1.172 166 . 4786 BLM H57 . H57 . . H . . N 0 . . . . no no . . . . 13.617 . 75.739 . 11.737 . -5.141 4.180 -1.317 167 . 4786 BLM H58 . H58 . . H . . N 0 . . . . no no . . . . 15.375 . 77.236 . 11.383 . -7.526 4.627 -1.223 168 . 4786 BLM H59 . H59 . . H . . N 0 . . . . no no . . . . 15.422 . 77.292 . 8.813 . -7.992 3.886 1.199 169 . 4786 BLM H69 . H69 . . H . . N 0 . . . . no no . . . . 17.299 . 75.436 . 13.950 . -7.727 3.915 -4.600 170 . 4786 BLM H68 . H68 . . H . . N 0 . . . . no no . . . . 16.532 . 73.426 . 14.717 . -6.210 2.177 -5.456 171 . 4786 BLM H67 . H67 . . H . . N 0 . . . . no no . . . . 15.132 . 74.896 . 17.085 . -4.543 4.429 -6.688 172 . 4786 BLM H65 . H65 . . H . . N 0 . . . . no no . . . . 13.759 . 73.361 . 14.828 . -3.835 2.647 -4.271 173 . 4786 BLM H64 . H64 . . H . . N 0 . . . . no no . . . . 15.098 . 76.713 . 13.484 . -6.189 5.109 -2.946 174 . 4786 BLM HO67 . HO67 . . H . . N 0 . . . . no no . . . . 14.270 . 72.729 . 17.399 . -3.994 2.785 -7.786 175 . 4786 BLM HO69 . HO69 . . H . . N 0 . . . . no no . . . . 16.574 . 77.426 . 14.969 . -7.114 6.090 -4.751 176 . 4786 BLM HNQ1 . HNQ1 . . H . . N 0 . . . . no no . . . . 19.242 . 74.054 . 18.060 . -8.409 4.285 -8.541 177 . 4786 BLM HNQ2 . HNQ2 . . H . . N 0 . . . . no no . . . . 20.523 . 73.417 . 16.913 . -9.911 3.597 -7.960 178 . 4786 BLM HO66 . HO66 . . H . . N 0 . . . . no no . . . . 10.766 . 74.930 . 16.146 . -1.147 4.886 -3.799 179 . 4786 BLM H661 . H661 . . H . . N 0 . . . . no no . . . . 12.496 . 73.697 . 17.078 . -2.403 5.033 -5.489 180 . 4786 BLM H662 . H662 . . H . . N 0 . . . . no no . . . . 12.844 . 75.349 . 17.090 . -1.903 3.326 -5.615 181 . 4786 BLM 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 NA C1 no N 1 . 4786 BLM 2 . SING NA HA2 no N 2 . 4786 BLM 3 . SING NA HA1 no N 3 . 4786 BLM 4 . SING C2 C1 no N 4 . 4786 BLM 5 . SING C2 C3 no N 5 . 4786 BLM 6 . SING C2 NB no N 6 . 4786 BLM 7 . SING C2 H2 no N 7 . 4786 BLM 8 . DOUB C1 O1 no N 8 . 4786 BLM 9 . SING NC C3 no N 9 . 4786 BLM 10 . SING NC C6 no N 10 . 4786 BLM 11 . SING NC HNC no N 11 . 4786 BLM 12 . SING C3 H3E no N 12 . 4786 BLM 13 . SING C3 H3X no N 13 . 4786 BLM 14 . SING NB HB1 no N 14 . 4786 BLM 15 . SING NB HB2 no N 15 . 4786 BLM 16 . SING ND C4 no N 16 . 4786 BLM 17 . SING ND HD2 no N 17 . 4786 BLM 18 . SING ND HD1 no N 18 . 4786 BLM 19 . SING C5 C4 no N 19 . 4786 BLM 20 . SING C5 C6 no N 20 . 4786 BLM 21 . SING C5 H5E no N 21 . 4786 BLM 22 . SING C5 H5X no N 22 . 4786 BLM 23 . DOUB C4 O4 no N 23 . 4786 BLM 24 . DOUB C8 C9 yes N 24 . 4786 BLM 25 . SING C8 NE yes N 25 . 4786 BLM 26 . SING C8 NF no N 26 . 4786 BLM 27 . SING C9 C10 yes N 27 . 4786 BLM 28 . SING C9 CA no N 28 . 4786 BLM 29 . DOUB C10 NG yes N 29 . 4786 BLM 30 . SING C10 C12 no N 30 . 4786 BLM 31 . SING NG C7 yes N 31 . 4786 BLM 32 . DOUB C7 NE yes N 32 . 4786 BLM 33 . SING C7 C6 no N 33 . 4786 BLM 34 . SING C6 H6 no N 34 . 4786 BLM 35 . SING NF HF2 no N 35 . 4786 BLM 36 . SING NF HF1 no N 36 . 4786 BLM 37 . SING CA HAA no N 37 . 4786 BLM 38 . SING CA HAB no N 38 . 4786 BLM 39 . SING CA HAC no N 39 . 4786 BLM 40 . DOUB C12 O12 no N 40 . 4786 BLM 41 . SING C12 NH no N 41 . 4786 BLM 42 . SING NH C13 no N 42 . 4786 BLM 43 . SING NH HNH no N 43 . 4786 BLM 44 . SING C13 C30 no N 44 . 4786 BLM 45 . SING C13 C14 no N 45 . 4786 BLM 46 . SING C13 H13 no N 46 . 4786 BLM 47 . DOUB C30 O30 no N 47 . 4786 BLM 48 . SING C30 NK no N 48 . 4786 BLM 49 . SING C14 C27 no N 49 . 4786 BLM 50 . SING C14 OH1 no N 50 . 4786 BLM 51 . SING C14 H14 no N 51 . 4786 BLM 52 . SING C27 NJ yes N 52 . 4786 BLM 53 . DOUB C27 C28 yes N 53 . 4786 BLM 54 . SING OH1 C63 no N 54 . 4786 BLM 55 . DOUB NJ C29 yes N 55 . 4786 BLM 56 . SING C28 NI yes N 56 . 4786 BLM 57 . SING C28 H28 no N 57 . 4786 BLM 58 . SING C29 NI yes N 58 . 4786 BLM 59 . SING C29 H29 no N 59 . 4786 BLM 60 . SING NI HNI no N 60 . 4786 BLM 61 . SING NK C31 no N 61 . 4786 BLM 62 . SING NK HNK no N 62 . 4786 BLM 63 . SING C34 C36 no N 63 . 4786 BLM 64 . SING C34 C33 no N 64 . 4786 BLM 65 . SING C34 CC no N 65 . 4786 BLM 66 . SING C34 H34 no N 66 . 4786 BLM 67 . DOUB C36 O36 no N 67 . 4786 BLM 68 . SING C36 NL no N 68 . 4786 BLM 69 . SING OH2 C33 no N 69 . 4786 BLM 70 . SING OH2 HO2 no N 70 . 4786 BLM 71 . SING C31 CB no N 71 . 4786 BLM 72 . SING C31 C33 no N 72 . 4786 BLM 73 . SING C31 H31 no N 73 . 4786 BLM 74 . SING CB HBA no N 74 . 4786 BLM 75 . SING CB HBB no N 75 . 4786 BLM 76 . SING CB HBC no N 76 . 4786 BLM 77 . SING C33 H33 no N 77 . 4786 BLM 78 . SING CC HCB no N 78 . 4786 BLM 79 . SING CC HCC no N 79 . 4786 BLM 80 . SING CC HCA no N 80 . 4786 BLM 81 . SING NL C37 no N 81 . 4786 BLM 82 . SING NL HNL no N 82 . 4786 BLM 83 . SING C37 C40 no N 83 . 4786 BLM 84 . SING C37 C38 no N 84 . 4786 BLM 85 . SING C37 H37 no N 85 . 4786 BLM 86 . DOUB C40 O40 no N 86 . 4786 BLM 87 . SING C40 NM no N 87 . 4786 BLM 88 . SING C38 OH3 no N 88 . 4786 BLM 89 . SING C38 CD no N 89 . 4786 BLM 90 . SING C38 H38 no N 90 . 4786 BLM 91 . SING OH3 HO3 no N 91 . 4786 BLM 92 . SING CD HDB no N 92 . 4786 BLM 93 . SING CD HDC no N 93 . 4786 BLM 94 . SING CD HDA no N 94 . 4786 BLM 95 . SING NM C41 no N 95 . 4786 BLM 96 . SING NM HNM no N 96 . 4786 BLM 97 . SING C42 C43 no N 97 . 4786 BLM 98 . SING C42 C41 no N 98 . 4786 BLM 99 . SING C42 H2E no N 99 . 4786 BLM 100 . SING C42 H2X no N 100 . 4786 BLM 101 . DOUB C49 O49 no N 101 . 4786 BLM 102 . SING C49 C48 no N 102 . 4786 BLM 103 . SING C49 NP no N 103 . 4786 BLM 104 . SING C43 S43 yes N 104 . 4786 BLM 105 . DOUB C43 NN yes N 105 . 4786 BLM 106 . SING C41 H1E no N 106 . 4786 BLM 107 . SING C41 H1X no N 107 . 4786 BLM 108 . SING S43 C44 yes N 108 . 4786 BLM 109 . DOUB C44 C45 yes N 109 . 4786 BLM 110 . SING C44 H44 no N 110 . 4786 BLM 111 . SING C45 NN yes N 111 . 4786 BLM 112 . SING C45 C46 yes N 112 . 4786 BLM 113 . DOUB C47 C48 yes N 113 . 4786 BLM 114 . SING C47 S46 yes N 114 . 4786 BLM 115 . SING C47 H47 no N 115 . 4786 BLM 116 . SING C48 NO yes N 116 . 4786 BLM 117 . DOUB NO C46 yes N 117 . 4786 BLM 118 . SING C46 S46 yes N 118 . 4786 BLM 119 . SING NP C50 no N 119 . 4786 BLM 120 . SING NP HNP no N 120 . 4786 BLM 121 . SING C50 C51 no N 121 . 4786 BLM 122 . SING C50 H501 no N 122 . 4786 BLM 123 . SING C50 H502 no N 123 . 4786 BLM 124 . SING C51 C52 no N 124 . 4786 BLM 125 . SING C51 H511 no N 125 . 4786 BLM 126 . SING C51 H512 no N 126 . 4786 BLM 127 . SING C52 S53 no N 127 . 4786 BLM 128 . SING C52 H521 no N 128 . 4786 BLM 129 . SING C52 H522 no N 129 . 4786 BLM 130 . SING S53 C55 no N 130 . 4786 BLM 131 . SING S53 C54 no N 131 . 4786 BLM 132 . SING S53 H53 no N 132 . 4786 BLM 133 . SING C55 H551 no N 133 . 4786 BLM 134 . SING C55 H552 no N 134 . 4786 BLM 135 . SING C55 H553 no N 135 . 4786 BLM 136 . SING C54 H541 no N 136 . 4786 BLM 137 . SING C54 H542 no N 137 . 4786 BLM 138 . SING C54 H543 no N 138 . 4786 BLM 139 . SING O59 C59 no N 139 . 4786 BLM 140 . SING O59 HO59 no N 140 . 4786 BLM 141 . SING O58 C58 no N 141 . 4786 BLM 142 . SING O58 HO58 no N 142 . 4786 BLM 143 . SING C61 O61 no N 143 . 4786 BLM 144 . SING C61 C60 no N 144 . 4786 BLM 145 . SING C61 H611 no N 145 . 4786 BLM 146 . SING C61 H612 no N 146 . 4786 BLM 147 . SING O61 HO61 no N 147 . 4786 BLM 148 . SING O56 C57 no N 148 . 4786 BLM 149 . SING O56 C64 no N 149 . 4786 BLM 150 . SING C60 O62 no N 150 . 4786 BLM 151 . SING C60 C59 no N 151 . 4786 BLM 152 . SING C60 H60 no N 152 . 4786 BLM 153 . SING O62 C63 no N 153 . 4786 BLM 154 . SING C63 C57 no N 154 . 4786 BLM 155 . SING C63 H63 no N 155 . 4786 BLM 156 . SING C57 C58 no N 156 . 4786 BLM 157 . SING C57 H57 no N 157 . 4786 BLM 158 . SING C58 C59 no N 158 . 4786 BLM 159 . SING C58 H58 no N 159 . 4786 BLM 160 . SING C59 H59 no N 160 . 4786 BLM 161 . SING C69 C68 no N 161 . 4786 BLM 162 . SING C69 C64 no N 162 . 4786 BLM 163 . SING C69 O69 no N 163 . 4786 BLM 164 . SING C69 H69 no N 164 . 4786 BLM 165 . SING C68 C67 no N 165 . 4786 BLM 166 . SING C68 O68 no N 166 . 4786 BLM 167 . SING C68 H68 no N 167 . 4786 BLM 168 . SING C67 C65 no N 168 . 4786 BLM 169 . SING C67 O67 no N 169 . 4786 BLM 170 . SING C67 H67 no N 170 . 4786 BLM 171 . SING C65 O64 no N 171 . 4786 BLM 172 . SING C65 C66 no N 172 . 4786 BLM 173 . SING C65 H65 no N 173 . 4786 BLM 174 . SING O64 C64 no N 174 . 4786 BLM 175 . SING C64 H64 no N 175 . 4786 BLM 176 . SING O68 C70 no N 176 . 4786 BLM 177 . SING O67 HO67 no N 177 . 4786 BLM 178 . SING O69 HO69 no N 178 . 4786 BLM 179 . SING NQ C70 no N 179 . 4786 BLM 180 . SING NQ HNQ1 no N 180 . 4786 BLM 181 . SING NQ HNQ2 no N 181 . 4786 BLM 182 . DOUB C70 O70 no N 182 . 4786 BLM 183 . SING O66 C66 no N 183 . 4786 BLM 184 . SING O66 HO66 no N 184 . 4786 BLM 185 . SING C66 H661 no N 185 . 4786 BLM 186 . SING C66 H662 no N 186 . 4786 BLM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4786 _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 'S. hindustanus bleomycin resistance protein' '[U-99% 15N]' . . 1 $Sh_BRP . . 1 . . mM . . . . 4786 1 2 'BLEOMYCIN A2' . . . 3 $BLM . . 1.1 . . mM . . . . 4786 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4786 _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 'S. hindustanus bleomycin resistance protein' '[U-98% 13C; U-99% 15N]' . . 1 $Sh_BRP . . 1 . . mM . . . . 4786 2 2 'BLEOMYCIN A2' . . . 3 $BLM . . 1.1 . . mM . . . . 4786 2 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 4786 _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* 6.5 0.1 n/a 4786 1 temperature 313 1 K 4786 1 'ionic strength' 0.1 . M 4786 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4786 _Software.ID 1 _Software.Name FELIX _Software.Version 97 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4786 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4786 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4786 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 800 . . . 4786 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 4786 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4786 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 4786 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4786 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4786 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4786 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4786 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_BRP_COMP _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode BRP_COMP _Assigned_chem_shift_list.Entry_ID 4786 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4786 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 HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 2 . 1 1 1 1 MET HB2 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 3 . 1 1 1 1 MET HB3 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 4 . 1 1 1 1 MET HG2 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 5 . 1 1 1 1 MET C C 13 175.5 0.1 . 1 . . . . . . . . 4786 1 6 . 1 1 1 1 MET CA C 13 54.1 0.1 . 1 . . . . . . . . 4786 1 7 . 1 1 1 1 MET CB C 13 33.1 0.2 . 1 . . . . . . . . 4786 1 8 . 1 1 1 1 MET CG C 13 30.8 0.2 . 1 . . . . . . . . 4786 1 9 . 1 1 2 2 ALA H H 1 8.26 0.05 . 1 . . . . . . . . 4786 1 10 . 1 1 2 2 ALA HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 11 . 1 1 2 2 ALA HB1 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 12 . 1 1 2 2 ALA HB2 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 13 . 1 1 2 2 ALA HB3 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 14 . 1 1 2 2 ALA C C 13 177.3 0.1 . 1 . . . . . . . . 4786 1 15 . 1 1 2 2 ALA CA C 13 50.8 0.1 . 1 . . . . . . . . 4786 1 16 . 1 1 2 2 ALA CB C 13 20.3 0.2 . 1 . . . . . . . . 4786 1 17 . 1 1 2 2 ALA N N 15 124.5 0.1 . 1 . . . . . . . . 4786 1 18 . 1 1 3 3 LYS H H 1 8.72 0.05 . 1 . . . . . . . . 4786 1 19 . 1 1 3 3 LYS HA H 1 4.8 0.1 . 1 . . . . . . . . 4786 1 20 . 1 1 3 3 LYS HB2 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 21 . 1 1 3 3 LYS HG2 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 22 . 1 1 3 3 LYS HG3 H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 23 . 1 1 3 3 LYS HD2 H 1 1.6 0.1 . 2 . . . . . . . . 4786 1 24 . 1 1 3 3 LYS HE2 H 1 2.9 0.1 . 2 . . . . . . . . 4786 1 25 . 1 1 3 3 LYS CA C 13 54.1 0.1 . 1 . . . . . . . . 4786 1 26 . 1 1 3 3 LYS CB C 13 35.8 0.2 . 1 . . . . . . . . 4786 1 27 . 1 1 3 3 LYS CG C 13 24.5 0.2 . 1 . . . . . . . . 4786 1 28 . 1 1 3 3 LYS CD C 13 28.6 0.2 . 1 . . . . . . . . 4786 1 29 . 1 1 3 3 LYS CE C 13 41.4 0.2 . 1 . . . . . . . . 4786 1 30 . 1 1 3 3 LYS N N 15 120.7 0.1 . 1 . . . . . . . . 4786 1 31 . 1 1 4 4 LEU HA H 1 5.0 0.1 . 1 . . . . . . . . 4786 1 32 . 1 1 4 4 LEU HB2 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 33 . 1 1 4 4 LEU HG H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 34 . 1 1 4 4 LEU HD11 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 35 . 1 1 4 4 LEU HD12 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 36 . 1 1 4 4 LEU HD13 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 37 . 1 1 4 4 LEU HD21 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 38 . 1 1 4 4 LEU HD22 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 39 . 1 1 4 4 LEU HD23 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 40 . 1 1 4 4 LEU C C 13 177.4 0.1 . 1 . . . . . . . . 4786 1 41 . 1 1 4 4 LEU CA C 13 55.5 0.1 . 1 . . . . . . . . 4786 1 42 . 1 1 4 4 LEU CB C 13 39.8 0.2 . 1 . . . . . . . . 4786 1 43 . 1 1 4 4 LEU CG C 13 25.9 0.2 . 1 . . . . . . . . 4786 1 44 . 1 1 4 4 LEU CD1 C 13 29.0 0.2 . 1 . . . . . . . . 4786 1 45 . 1 1 4 4 LEU CD2 C 13 29.0 0.2 . 1 . . . . . . . . 4786 1 46 . 1 1 5 5 THR H H 1 9.00 0.05 . 1 . . . . . . . . 4786 1 47 . 1 1 5 5 THR HA H 1 4.6 0.1 . 1 . . . . . . . . 4786 1 48 . 1 1 5 5 THR HB H 1 4.3 0.1 . 2 . . . . . . . . 4786 1 49 . 1 1 5 5 THR HG21 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 50 . 1 1 5 5 THR HG22 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 51 . 1 1 5 5 THR HG23 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 52 . 1 1 5 5 THR C C 13 175.7 0.1 . 1 . . . . . . . . 4786 1 53 . 1 1 5 5 THR CA C 13 62.7 0.1 . 1 . . . . . . . . 4786 1 54 . 1 1 5 5 THR CB C 13 68.3 0.2 . 1 . . . . . . . . 4786 1 55 . 1 1 5 5 THR CG2 C 13 22.1 0.2 . 1 . . . . . . . . 4786 1 56 . 1 1 5 5 THR N N 15 115.3 0.1 . 1 . . . . . . . . 4786 1 57 . 1 1 6 6 SER H H 1 7.61 0.05 . 1 . . . . . . . . 4786 1 58 . 1 1 6 6 SER HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 59 . 1 1 6 6 SER HB2 H 1 3.9 0.1 . 2 . . . . . . . . 4786 1 60 . 1 1 6 6 SER C C 13 172.0 0.1 . 1 . . . . . . . . 4786 1 61 . 1 1 6 6 SER CA C 13 58.0 0.1 . 1 . . . . . . . . 4786 1 62 . 1 1 6 6 SER CB C 13 63.7 0.2 . 1 . . . . . . . . 4786 1 63 . 1 1 6 6 SER N N 15 114.2 0.1 . 1 . . . . . . . . 4786 1 64 . 1 1 7 7 ALA H H 1 8.65 0.05 . 1 . . . . . . . . 4786 1 65 . 1 1 7 7 ALA HA H 1 5.8 0.1 . 1 . . . . . . . . 4786 1 66 . 1 1 7 7 ALA HB1 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 67 . 1 1 7 7 ALA HB2 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 68 . 1 1 7 7 ALA HB3 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 69 . 1 1 7 7 ALA C C 13 175.8 0.1 . 1 . . . . . . . . 4786 1 70 . 1 1 7 7 ALA CA C 13 50.3 0.1 . 1 . . . . . . . . 4786 1 71 . 1 1 7 7 ALA CB C 13 23.2 0.2 . 1 . . . . . . . . 4786 1 72 . 1 1 7 7 ALA N N 15 123.1 0.1 . 1 . . . . . . . . 4786 1 73 . 1 1 8 8 VAL H H 1 9.61 0.05 . 1 . . . . . . . . 4786 1 74 . 1 1 8 8 VAL HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 75 . 1 1 8 8 VAL HB H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 76 . 1 1 8 8 VAL HG11 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 77 . 1 1 8 8 VAL HG12 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 78 . 1 1 8 8 VAL HG13 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 79 . 1 1 8 8 VAL HG21 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 80 . 1 1 8 8 VAL HG22 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 81 . 1 1 8 8 VAL HG23 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 82 . 1 1 8 8 VAL CA C 13 59.0 0.1 . 1 . . . . . . . . 4786 1 83 . 1 1 8 8 VAL CB C 13 35.2 0.2 . 1 . . . . . . . . 4786 1 84 . 1 1 8 8 VAL CG1 C 13 21.5 0.2 . 1 . . . . . . . . 4786 1 85 . 1 1 8 8 VAL CG2 C 13 18.5 0.2 . 1 . . . . . . . . 4786 1 86 . 1 1 8 8 VAL N N 15 121.7 0.1 . 1 . . . . . . . . 4786 1 87 . 1 1 9 9 PRO HA H 1 4.8 0.1 . 1 . . . . . . . . 4786 1 88 . 1 1 9 9 PRO HB2 H 1 2.9 0.1 . 2 . . . . . . . . 4786 1 89 . 1 1 9 9 PRO HB3 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 90 . 1 1 9 9 PRO HG2 H 1 1.6 0.1 . 2 . . . . . . . . 4786 1 91 . 1 1 9 9 PRO HD2 H 1 4.1 0.1 . 2 . . . . . . . . 4786 1 92 . 1 1 9 9 PRO HD3 H 1 3.8 0.1 . 2 . . . . . . . . 4786 1 93 . 1 1 9 9 PRO C C 13 174.5 0.1 . 1 . . . . . . . . 4786 1 94 . 1 1 9 9 PRO CA C 13 60.7 0.1 . 1 . . . . . . . . 4786 1 95 . 1 1 9 9 PRO CB C 13 32.6 0.2 . 1 . . . . . . . . 4786 1 96 . 1 1 9 9 PRO CG C 13 26.9 0.2 . 1 . . . . . . . . 4786 1 97 . 1 1 9 9 PRO CD C 13 51.0 0.2 . 1 . . . . . . . . 4786 1 98 . 1 1 10 10 VAL H H 1 8.90 0.05 . 1 . . . . . . . . 4786 1 99 . 1 1 10 10 VAL HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 100 . 1 1 10 10 VAL HB H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 101 . 1 1 10 10 VAL HG11 H 1 1.4 0.1 . 2 . . . . . . . . 4786 1 102 . 1 1 10 10 VAL HG12 H 1 1.4 0.1 . 2 . . . . . . . . 4786 1 103 . 1 1 10 10 VAL HG13 H 1 1.4 0.1 . 2 . . . . . . . . 4786 1 104 . 1 1 10 10 VAL HG21 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 105 . 1 1 10 10 VAL HG22 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 106 . 1 1 10 10 VAL HG23 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 107 . 1 1 10 10 VAL C C 13 176.3 0.1 . 1 . . . . . . . . 4786 1 108 . 1 1 10 10 VAL CA C 13 59.6 0.1 . 1 . . . . . . . . 4786 1 109 . 1 1 10 10 VAL CB C 13 30.6 0.2 . 1 . . . . . . . . 4786 1 110 . 1 1 10 10 VAL CG1 C 13 21.6 0.2 . 1 . . . . . . . . 4786 1 111 . 1 1 10 10 VAL CG2 C 13 21.6 0.2 . 1 . . . . . . . . 4786 1 112 . 1 1 10 10 VAL N N 15 122.1 0.1 . 1 . . . . . . . . 4786 1 113 . 1 1 11 11 LEU H H 1 8.86 0.05 . 1 . . . . . . . . 4786 1 114 . 1 1 11 11 LEU HA H 1 4.3 0.1 . 1 . . . . . . . . 4786 1 115 . 1 1 11 11 LEU HB2 H 1 1.5 0.1 . 2 . . . . . . . . 4786 1 116 . 1 1 11 11 LEU HG H 1 1.4 0.1 . 2 . . . . . . . . 4786 1 117 . 1 1 11 11 LEU HD11 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 118 . 1 1 11 11 LEU HD12 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 119 . 1 1 11 11 LEU HD13 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 120 . 1 1 11 11 LEU HD21 H 1 0.2 0.1 . 2 . . . . . . . . 4786 1 121 . 1 1 11 11 LEU HD22 H 1 0.2 0.1 . 2 . . . . . . . . 4786 1 122 . 1 1 11 11 LEU HD23 H 1 0.2 0.1 . 2 . . . . . . . . 4786 1 123 . 1 1 11 11 LEU C C 13 176.5 0.1 . 1 . . . . . . . . 4786 1 124 . 1 1 11 11 LEU CA C 13 53.3 0.1 . 1 . . . . . . . . 4786 1 125 . 1 1 11 11 LEU CB C 13 40.1 0.2 . 1 . . . . . . . . 4786 1 126 . 1 1 11 11 LEU CG C 13 26.6 0.2 . 1 . . . . . . . . 4786 1 127 . 1 1 11 11 LEU CD1 C 13 20.7 0.2 . 1 . . . . . . . . 4786 1 128 . 1 1 11 11 LEU CD2 C 13 24.0 0.2 . 1 . . . . . . . . 4786 1 129 . 1 1 11 11 LEU N N 15 126.3 0.1 . 1 . . . . . . . . 4786 1 130 . 1 1 12 12 THR H H 1 9.06 0.05 . 1 . . . . . . . . 4786 1 131 . 1 1 12 12 THR HA H 1 5.5 0.1 . 1 . . . . . . . . 4786 1 132 . 1 1 12 12 THR HB H 1 4.0 0.1 . 2 . . . . . . . . 4786 1 133 . 1 1 12 12 THR HG21 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 134 . 1 1 12 12 THR HG22 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 135 . 1 1 12 12 THR HG23 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 136 . 1 1 12 12 THR C C 13 175.6 0.1 . 1 . . . . . . . . 4786 1 137 . 1 1 12 12 THR CA C 13 58.9 0.1 . 1 . . . . . . . . 4786 1 138 . 1 1 12 12 THR CB C 13 71.5 0.2 . 1 . . . . . . . . 4786 1 139 . 1 1 12 12 THR CG2 C 13 22.3 0.2 . 1 . . . . . . . . 4786 1 140 . 1 1 12 12 THR N N 15 108.3 0.1 . 1 . . . . . . . . 4786 1 141 . 1 1 13 13 ALA H H 1 8.22 0.05 . 1 . . . . . . . . 4786 1 142 . 1 1 13 13 ALA HA H 1 4.4 0.1 . 1 . . . . . . . . 4786 1 143 . 1 1 13 13 ALA HB1 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 144 . 1 1 13 13 ALA HB2 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 145 . 1 1 13 13 ALA HB3 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 146 . 1 1 13 13 ALA C C 13 176.6 0.1 . 1 . . . . . . . . 4786 1 147 . 1 1 13 13 ALA CA C 13 51.4 0.1 . 1 . . . . . . . . 4786 1 148 . 1 1 13 13 ALA CB C 13 21.5 0.2 . 1 . . . . . . . . 4786 1 149 . 1 1 13 13 ALA N N 15 116.9 0.1 . 1 . . . . . . . . 4786 1 150 . 1 1 14 14 ARG H H 1 8.04 0.05 . 1 . . . . . . . . 4786 1 151 . 1 1 14 14 ARG HA H 1 4.8 0.1 . 1 . . . . . . . . 4786 1 152 . 1 1 14 14 ARG HB2 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 153 . 1 1 14 14 ARG HG2 H 1 1.5 0.1 . 2 . . . . . . . . 4786 1 154 . 1 1 14 14 ARG HD2 H 1 3.2 0.1 . 1 . . . . . . . . 4786 1 155 . 1 1 14 14 ARG HD3 H 1 3.2 0.1 . 1 . . . . . . . . 4786 1 156 . 1 1 14 14 ARG C C 13 177.4 0.1 . 1 . . . . . . . . 4786 1 157 . 1 1 14 14 ARG CA C 13 57.2 0.1 . 1 . . . . . . . . 4786 1 158 . 1 1 14 14 ARG CB C 13 28.9 0.2 . 1 . . . . . . . . 4786 1 159 . 1 1 14 14 ARG CG C 13 27.8 0.2 . 1 . . . . . . . . 4786 1 160 . 1 1 14 14 ARG CD C 13 42.7 0.2 . 1 . . . . . . . . 4786 1 161 . 1 1 14 14 ARG N N 15 119.9 0.1 . 1 . . . . . . . . 4786 1 162 . 1 1 15 15 ASP H H 1 8.02 0.05 . 1 . . . . . . . . 4786 1 163 . 1 1 15 15 ASP HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 164 . 1 1 15 15 ASP HB2 H 1 2.8 0.1 . 2 . . . . . . . . 4786 1 165 . 1 1 15 15 ASP HB3 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 166 . 1 1 15 15 ASP C C 13 176.4 0.1 . 1 . . . . . . . . 4786 1 167 . 1 1 15 15 ASP CA C 13 50.9 0.1 . 1 . . . . . . . . 4786 1 168 . 1 1 15 15 ASP CB C 13 39.8 0.2 . 1 . . . . . . . . 4786 1 169 . 1 1 15 15 ASP N N 15 118.7 0.1 . 1 . . . . . . . . 4786 1 170 . 1 1 16 16 VAL H H 1 8.77 0.05 . 1 . . . . . . . . 4786 1 171 . 1 1 16 16 VAL HA H 1 3.1 0.1 . 1 . . . . . . . . 4786 1 172 . 1 1 16 16 VAL HB H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 173 . 1 1 16 16 VAL HG11 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 174 . 1 1 16 16 VAL HG12 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 175 . 1 1 16 16 VAL HG13 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 176 . 1 1 16 16 VAL HG21 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 177 . 1 1 16 16 VAL HG22 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 178 . 1 1 16 16 VAL HG23 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 179 . 1 1 16 16 VAL C C 13 177.1 0.1 . 1 . . . . . . . . 4786 1 180 . 1 1 16 16 VAL CA C 13 66.3 0.1 . 1 . . . . . . . . 4786 1 181 . 1 1 16 16 VAL CB C 13 30.9 0.2 . 1 . . . . . . . . 4786 1 182 . 1 1 16 16 VAL CG1 C 13 22.7 0.2 . 1 . . . . . . . . 4786 1 183 . 1 1 16 16 VAL CG2 C 13 20.0 0.2 . 1 . . . . . . . . 4786 1 184 . 1 1 16 16 VAL N N 15 127.2 0.1 . 1 . . . . . . . . 4786 1 185 . 1 1 17 17 ALA H H 1 8.13 0.05 . 1 . . . . . . . . 4786 1 186 . 1 1 17 17 ALA HA H 1 3.8 0.1 . 1 . . . . . . . . 4786 1 187 . 1 1 17 17 ALA HB1 H 1 1.4 0.1 . 1 . . . . . . . . 4786 1 188 . 1 1 17 17 ALA HB2 H 1 1.4 0.1 . 1 . . . . . . . . 4786 1 189 . 1 1 17 17 ALA HB3 H 1 1.4 0.1 . 1 . . . . . . . . 4786 1 190 . 1 1 17 17 ALA C C 13 181.3 0.1 . 1 . . . . . . . . 4786 1 191 . 1 1 17 17 ALA CA C 13 55.0 0.1 . 1 . . . . . . . . 4786 1 192 . 1 1 17 17 ALA CB C 13 17.0 0.2 . 1 . . . . . . . . 4786 1 193 . 1 1 17 17 ALA N N 15 122.7 0.1 . 1 . . . . . . . . 4786 1 194 . 1 1 18 18 GLY H H 1 8.36 0.05 . 1 . . . . . . . . 4786 1 195 . 1 1 18 18 GLY HA2 H 1 3.9 0.1 . 1 . . . . . . . . 4786 1 196 . 1 1 18 18 GLY HA3 H 1 3.7 0.1 . 1 . . . . . . . . 4786 1 197 . 1 1 18 18 GLY C C 13 176.9 0.1 . 1 . . . . . . . . 4786 1 198 . 1 1 18 18 GLY CA C 13 46.2 0.1 . 1 . . . . . . . . 4786 1 199 . 1 1 18 18 GLY N N 15 106.4 0.1 . 1 . . . . . . . . 4786 1 200 . 1 1 19 19 ALA H H 1 7.57 0.05 . 1 . . . . . . . . 4786 1 201 . 1 1 19 19 ALA HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 202 . 1 1 19 19 ALA HB1 H 1 1.5 0.1 . 1 . . . . . . . . 4786 1 203 . 1 1 19 19 ALA HB2 H 1 1.5 0.1 . 1 . . . . . . . . 4786 1 204 . 1 1 19 19 ALA HB3 H 1 1.5 0.1 . 1 . . . . . . . . 4786 1 205 . 1 1 19 19 ALA C C 13 179.5 0.1 . 1 . . . . . . . . 4786 1 206 . 1 1 19 19 ALA CA C 13 54.8 0.1 . 1 . . . . . . . . 4786 1 207 . 1 1 19 19 ALA CB C 13 17.0 0.2 . 1 . . . . . . . . 4786 1 208 . 1 1 19 19 ALA N N 15 126.2 0.1 . 1 . . . . . . . . 4786 1 209 . 1 1 20 20 VAL H H 1 8.69 0.05 . 1 . . . . . . . . 4786 1 210 . 1 1 20 20 VAL HA H 1 3.2 0.1 . 1 . . . . . . . . 4786 1 211 . 1 1 20 20 VAL HB H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 212 . 1 1 20 20 VAL HG11 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 213 . 1 1 20 20 VAL HG12 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 214 . 1 1 20 20 VAL HG13 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 215 . 1 1 20 20 VAL HG21 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 216 . 1 1 20 20 VAL HG22 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 217 . 1 1 20 20 VAL HG23 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 218 . 1 1 20 20 VAL C C 13 179.4 0.1 . 1 . . . . . . . . 4786 1 219 . 1 1 20 20 VAL CA C 13 66.4 0.1 . 1 . . . . . . . . 4786 1 220 . 1 1 20 20 VAL CB C 13 30.5 0.2 . 1 . . . . . . . . 4786 1 221 . 1 1 20 20 VAL CG1 C 13 23.9 0.2 . 1 . . . . . . . . 4786 1 222 . 1 1 20 20 VAL CG2 C 13 20.5 0.2 . 1 . . . . . . . . 4786 1 223 . 1 1 20 20 VAL N N 15 119.0 0.1 . 1 . . . . . . . . 4786 1 224 . 1 1 21 21 GLU H H 1 8.15 0.05 . 1 . . . . . . . . 4786 1 225 . 1 1 21 21 GLU HA H 1 3.8 0.1 . 1 . . . . . . . . 4786 1 226 . 1 1 21 21 GLU HB2 H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 227 . 1 1 21 21 GLU HG2 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 228 . 1 1 21 21 GLU HG3 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 229 . 1 1 21 21 GLU C C 13 177.0 0.1 . 1 . . . . . . . . 4786 1 230 . 1 1 21 21 GLU CA C 13 59.0 0.1 . 1 . . . . . . . . 4786 1 231 . 1 1 21 21 GLU CB C 13 28.5 0.2 . 1 . . . . . . . . 4786 1 232 . 1 1 21 21 GLU CG C 13 35.2 0.2 . 1 . . . . . . . . 4786 1 233 . 1 1 21 21 GLU N N 15 121.3 0.1 . 1 . . . . . . . . 4786 1 234 . 1 1 22 22 PHE H H 1 7.44 0.05 . 1 . . . . . . . . 4786 1 235 . 1 1 22 22 PHE HA H 1 4.1 0.1 . 1 . . . . . . . . 4786 1 236 . 1 1 22 22 PHE HB2 H 1 3.1 0.1 . 2 . . . . . . . . 4786 1 237 . 1 1 22 22 PHE HB3 H 1 3.0 0.1 . 2 . . . . . . . . 4786 1 238 . 1 1 22 22 PHE C C 13 176.9 0.1 . 1 . . . . . . . . 4786 1 239 . 1 1 22 22 PHE CA C 13 60.8 0.1 . 1 . . . . . . . . 4786 1 240 . 1 1 22 22 PHE CB C 13 38.4 0.2 . 1 . . . . . . . . 4786 1 241 . 1 1 22 22 PHE N N 15 118.0 0.1 . 1 . . . . . . . . 4786 1 242 . 1 1 23 23 TRP H H 1 8.24 0.05 . 1 . . . . . . . . 4786 1 243 . 1 1 23 23 TRP HA H 1 3.3 0.1 . 1 . . . . . . . . 4786 1 244 . 1 1 23 23 TRP HB2 H 1 2.8 0.1 . 2 . . . . . . . . 4786 1 245 . 1 1 23 23 TRP HB3 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 246 . 1 1 23 23 TRP C C 13 176.4 0.1 . 1 . . . . . . . . 4786 1 247 . 1 1 23 23 TRP CA C 13 61.3 0.1 . 1 . . . . . . . . 4786 1 248 . 1 1 23 23 TRP CB C 13 27.7 0.2 . 1 . . . . . . . . 4786 1 249 . 1 1 23 23 TRP N N 15 119.0 0.1 . 1 . . . . . . . . 4786 1 250 . 1 1 24 24 THR H H 1 7.95 0.05 . 1 . . . . . . . . 4786 1 251 . 1 1 24 24 THR HA H 1 5.0 0.1 . 1 . . . . . . . . 4786 1 252 . 1 1 24 24 THR HB H 1 4.1 0.1 . 2 . . . . . . . . 4786 1 253 . 1 1 24 24 THR HG21 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 254 . 1 1 24 24 THR HG22 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 255 . 1 1 24 24 THR HG23 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 256 . 1 1 24 24 THR C C 13 176.0 0.1 . 1 . . . . . . . . 4786 1 257 . 1 1 24 24 THR CA C 13 60.1 0.1 . 1 . . . . . . . . 4786 1 258 . 1 1 24 24 THR CB C 13 68.2 0.2 . 1 . . . . . . . . 4786 1 259 . 1 1 24 24 THR CG2 C 13 21.2 0.2 . 1 . . . . . . . . 4786 1 260 . 1 1 24 24 THR N N 15 106.4 0.1 . 1 . . . . . . . . 4786 1 261 . 1 1 25 25 ASP H H 1 8.48 0.05 . 1 . . . . . . . . 4786 1 262 . 1 1 25 25 ASP HA H 1 4.4 0.1 . 1 . . . . . . . . 4786 1 263 . 1 1 25 25 ASP HB2 H 1 2.9 0.1 . 2 . . . . . . . . 4786 1 264 . 1 1 25 25 ASP HB3 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 265 . 1 1 25 25 ASP C C 13 177.7 0.1 . 1 . . . . . . . . 4786 1 266 . 1 1 25 25 ASP CA C 13 56.3 0.1 . 1 . . . . . . . . 4786 1 267 . 1 1 25 25 ASP CB C 13 39.8 0.2 . 1 . . . . . . . . 4786 1 268 . 1 1 25 25 ASP N N 15 124.0 0.1 . 1 . . . . . . . . 4786 1 269 . 1 1 26 26 ARG H H 1 7.30 0.05 . 1 . . . . . . . . 4786 1 270 . 1 1 26 26 ARG HA H 1 4.4 0.1 . 1 . . . . . . . . 4786 1 271 . 1 1 26 26 ARG HB2 H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 272 . 1 1 26 26 ARG HG2 H 1 1.5 0.1 . 2 . . . . . . . . 4786 1 273 . 1 1 26 26 ARG HG3 H 1 1.4 0.1 . 2 . . . . . . . . 4786 1 274 . 1 1 26 26 ARG HD2 H 1 3.0 0.1 . 2 . . . . . . . . 4786 1 275 . 1 1 26 26 ARG HD3 H 1 3.1 0.1 . 2 . . . . . . . . 4786 1 276 . 1 1 26 26 ARG C C 13 177.4 0.1 . 1 . . . . . . . . 4786 1 277 . 1 1 26 26 ARG CA C 13 56.2 0.1 . 1 . . . . . . . . 4786 1 278 . 1 1 26 26 ARG CB C 13 28.2 0.2 . 1 . . . . . . . . 4786 1 279 . 1 1 26 26 ARG CG C 13 25.9 0.2 . 1 . . . . . . . . 4786 1 280 . 1 1 26 26 ARG CD C 13 42.0 0.2 . 1 . . . . . . . . 4786 1 281 . 1 1 26 26 ARG N N 15 114.2 0.1 . 1 . . . . . . . . 4786 1 282 . 1 1 27 27 LEU H H 1 6.53 0.05 . 1 . . . . . . . . 4786 1 283 . 1 1 27 27 LEU HA H 1 3.9 0.1 . 1 . . . . . . . . 4786 1 284 . 1 1 27 27 LEU HB2 H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 285 . 1 1 27 27 LEU HB3 H 1 1.2 0.1 . 2 . . . . . . . . 4786 1 286 . 1 1 27 27 LEU HG H 1 -0.3 0.1 . 2 . . . . . . . . 4786 1 287 . 1 1 27 27 LEU HD11 H 1 -1.0 0.1 . 2 . . . . . . . . 4786 1 288 . 1 1 27 27 LEU HD12 H 1 -1.0 0.1 . 2 . . . . . . . . 4786 1 289 . 1 1 27 27 LEU HD13 H 1 -1.0 0.1 . 2 . . . . . . . . 4786 1 290 . 1 1 27 27 LEU HD21 H 1 -1.4 0.1 . 2 . . . . . . . . 4786 1 291 . 1 1 27 27 LEU HD22 H 1 -1.4 0.1 . 2 . . . . . . . . 4786 1 292 . 1 1 27 27 LEU HD23 H 1 -1.4 0.1 . 2 . . . . . . . . 4786 1 293 . 1 1 27 27 LEU C C 13 178.9 0.1 . 1 . . . . . . . . 4786 1 294 . 1 1 27 27 LEU CA C 13 54.4 0.1 . 1 . . . . . . . . 4786 1 295 . 1 1 27 27 LEU CB C 13 38.4 0.2 . 1 . . . . . . . . 4786 1 296 . 1 1 27 27 LEU CG C 13 24.2 0.2 . 1 . . . . . . . . 4786 1 297 . 1 1 27 27 LEU CD1 C 13 24.8 0.2 . 1 . . . . . . . . 4786 1 298 . 1 1 27 27 LEU CD2 C 13 18.1 0.2 . 1 . . . . . . . . 4786 1 299 . 1 1 27 27 LEU N N 15 112.4 0.1 . 1 . . . . . . . . 4786 1 300 . 1 1 28 28 GLY H H 1 7.52 0.05 . 1 . . . . . . . . 4786 1 301 . 1 1 28 28 GLY HA2 H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 302 . 1 1 28 28 GLY HA3 H 1 4.0 0.1 . 1 . . . . . . . . 4786 1 303 . 1 1 28 28 GLY C C 13 176.9 0.1 . 1 . . . . . . . . 4786 1 304 . 1 1 28 28 GLY CA C 13 46.2 0.1 . 1 . . . . . . . . 4786 1 305 . 1 1 28 28 GLY N N 15 105.6 0.1 . 1 . . . . . . . . 4786 1 306 . 1 1 29 29 PHE H H 1 8.93 0.05 . 1 . . . . . . . . 4786 1 307 . 1 1 29 29 PHE HA H 1 4.6 0.1 . 1 . . . . . . . . 4786 1 308 . 1 1 29 29 PHE HB2 H 1 2.8 0.1 . 2 . . . . . . . . 4786 1 309 . 1 1 29 29 PHE HB3 H 1 3.2 0.1 . 2 . . . . . . . . 4786 1 310 . 1 1 29 29 PHE C C 13 175.3 0.1 . 1 . . . . . . . . 4786 1 311 . 1 1 29 29 PHE CA C 13 57.3 0.1 . 1 . . . . . . . . 4786 1 312 . 1 1 29 29 PHE CB C 13 37.7 0.2 . 1 . . . . . . . . 4786 1 313 . 1 1 29 29 PHE N N 15 121.1 0.1 . 1 . . . . . . . . 4786 1 314 . 1 1 30 30 SER H H 1 9.89 0.05 . 1 . . . . . . . . 4786 1 315 . 1 1 30 30 SER HA H 1 4.8 0.1 . 1 . . . . . . . . 4786 1 316 . 1 1 30 30 SER HB2 H 1 3.8 0.1 . 2 . . . . . . . . 4786 1 317 . 1 1 30 30 SER HB3 H 1 3.9 0.1 . 2 . . . . . . . . 4786 1 318 . 1 1 30 30 SER C C 13 175.2 0.1 . 1 . . . . . . . . 4786 1 319 . 1 1 30 30 SER CA C 13 56.7 0.1 . 1 . . . . . . . . 4786 1 320 . 1 1 30 30 SER CB C 13 63.7 0.2 . 1 . . . . . . . . 4786 1 321 . 1 1 30 30 SER N N 15 115.3 0.1 . 1 . . . . . . . . 4786 1 322 . 1 1 31 31 ARG H H 1 8.90 0.05 . 1 . . . . . . . . 4786 1 323 . 1 1 31 31 ARG HA H 1 4.0 0.1 . 1 . . . . . . . . 4786 1 324 . 1 1 31 31 ARG HB2 H 1 1.6 0.1 . 2 . . . . . . . . 4786 1 325 . 1 1 31 31 ARG HG2 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 326 . 1 1 31 31 ARG HG3 H 1 1.2 0.1 . 2 . . . . . . . . 4786 1 327 . 1 1 31 31 ARG HD2 H 1 3.1 0.1 . 2 . . . . . . . . 4786 1 328 . 1 1 31 31 ARG C C 13 175.0 0.1 . 1 . . . . . . . . 4786 1 329 . 1 1 31 31 ARG CA C 13 56.3 0.1 . 1 . . . . . . . . 4786 1 330 . 1 1 31 31 ARG CB C 13 29.5 0.2 . 1 . . . . . . . . 4786 1 331 . 1 1 31 31 ARG CG C 13 27.7 0.2 . 1 . . . . . . . . 4786 1 332 . 1 1 31 31 ARG CD C 13 42.7 0.2 . 1 . . . . . . . . 4786 1 333 . 1 1 31 31 ARG N N 15 123.4 0.1 . 1 . . . . . . . . 4786 1 334 . 1 1 32 32 ASP H H 1 8.64 0.05 . 1 . . . . . . . . 4786 1 335 . 1 1 32 32 ASP HA H 1 3.9 0.1 . 1 . . . . . . . . 4786 1 336 . 1 1 32 32 ASP HB2 H 1 2.3 0.1 . 2 . . . . . . . . 4786 1 337 . 1 1 32 32 ASP HB3 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 338 . 1 1 32 32 ASP C C 13 176.2 0.1 . 1 . . . . . . . . 4786 1 339 . 1 1 32 32 ASP CA C 13 55.4 0.1 . 1 . . . . . . . . 4786 1 340 . 1 1 32 32 ASP CB C 13 42.2 0.2 . 1 . . . . . . . . 4786 1 341 . 1 1 32 32 ASP N N 15 129.8 0.1 . 1 . . . . . . . . 4786 1 342 . 1 1 33 33 PHE H H 1 7.18 0.05 . 1 . . . . . . . . 4786 1 343 . 1 1 33 33 PHE HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 344 . 1 1 33 33 PHE HB2 H 1 3.1 0.1 . 2 . . . . . . . . 4786 1 345 . 1 1 33 33 PHE HB3 H 1 2.9 0.1 . 2 . . . . . . . . 4786 1 346 . 1 1 33 33 PHE C C 13 172.9 0.1 . 1 . . . . . . . . 4786 1 347 . 1 1 33 33 PHE CA C 13 55.9 0.1 . 1 . . . . . . . . 4786 1 348 . 1 1 33 33 PHE CB C 13 39.3 0.2 . 1 . . . . . . . . 4786 1 349 . 1 1 33 33 PHE N N 15 110.9 0.1 . 1 . . . . . . . . 4786 1 350 . 1 1 34 34 VAL H H 1 8.58 0.05 . 1 . . . . . . . . 4786 1 351 . 1 1 34 34 VAL HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 352 . 1 1 34 34 VAL HB H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 353 . 1 1 34 34 VAL HG11 H 1 0.9 0.1 . 2 . . . . . . . . 4786 1 354 . 1 1 34 34 VAL HG12 H 1 0.9 0.1 . 2 . . . . . . . . 4786 1 355 . 1 1 34 34 VAL HG13 H 1 0.9 0.1 . 2 . . . . . . . . 4786 1 356 . 1 1 34 34 VAL HG21 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 357 . 1 1 34 34 VAL HG22 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 358 . 1 1 34 34 VAL HG23 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 359 . 1 1 34 34 VAL C C 13 174.4 0.1 . 1 . . . . . . . . 4786 1 360 . 1 1 34 34 VAL CA C 13 62.3 0.1 . 1 . . . . . . . . 4786 1 361 . 1 1 34 34 VAL CB C 13 34.5 0.2 . 1 . . . . . . . . 4786 1 362 . 1 1 34 34 VAL CG1 C 13 20.6 0.2 . 1 . . . . . . . . 4786 1 363 . 1 1 34 34 VAL CG2 C 13 20.6 0.2 . 1 . . . . . . . . 4786 1 364 . 1 1 34 34 VAL N N 15 119.7 0.1 . 1 . . . . . . . . 4786 1 365 . 1 1 35 35 GLU H H 1 8.84 0.05 . 1 . . . . . . . . 4786 1 366 . 1 1 35 35 GLU HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 367 . 1 1 35 35 GLU HB2 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 368 . 1 1 35 35 GLU HB3 H 1 2.3 0.1 . 2 . . . . . . . . 4786 1 369 . 1 1 35 35 GLU HG2 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 370 . 1 1 35 35 GLU HG3 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 371 . 1 1 35 35 GLU C C 13 176.2 0.1 . 1 . . . . . . . . 4786 1 372 . 1 1 35 35 GLU CA C 13 53.5 0.1 . 1 . . . . . . . . 4786 1 373 . 1 1 35 35 GLU CB C 13 30.9 0.2 . 1 . . . . . . . . 4786 1 374 . 1 1 35 35 GLU CG C 13 35.1 0.2 . 1 . . . . . . . . 4786 1 375 . 1 1 35 35 GLU N N 15 127.7 0.1 . 1 . . . . . . . . 4786 1 376 . 1 1 36 36 ASP H H 1 8.69 0.05 . 1 . . . . . . . . 4786 1 377 . 1 1 36 36 ASP HA H 1 4.3 0.1 . 1 . . . . . . . . 4786 1 378 . 1 1 36 36 ASP HB2 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 379 . 1 1 36 36 ASP C C 13 177.1 0.1 . 1 . . . . . . . . 4786 1 380 . 1 1 36 36 ASP CA C 13 56.9 0.1 . 1 . . . . . . . . 4786 1 381 . 1 1 36 36 ASP CB C 13 39.6 0.2 . 1 . . . . . . . . 4786 1 382 . 1 1 36 36 ASP N N 15 119.0 0.1 . 1 . . . . . . . . 4786 1 383 . 1 1 37 37 ASP H H 1 8.31 0.05 . 1 . . . . . . . . 4786 1 384 . 1 1 37 37 ASP HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 385 . 1 1 37 37 ASP HB2 H 1 3.0 0.1 . 2 . . . . . . . . 4786 1 386 . 1 1 37 37 ASP HB3 H 1 2.9 0.1 . 2 . . . . . . . . 4786 1 387 . 1 1 37 37 ASP C C 13 174.9 0.1 . 1 . . . . . . . . 4786 1 388 . 1 1 37 37 ASP CA C 13 52.1 0.1 . 1 . . . . . . . . 4786 1 389 . 1 1 37 37 ASP CB C 13 40.6 0.2 . 1 . . . . . . . . 4786 1 390 . 1 1 37 37 ASP N N 15 113.5 0.1 . 1 . . . . . . . . 4786 1 391 . 1 1 38 38 PHE H H 1 7.31 0.05 . 1 . . . . . . . . 4786 1 392 . 1 1 38 38 PHE HA H 1 5.2 0.1 . 1 . . . . . . . . 4786 1 393 . 1 1 38 38 PHE HB2 H 1 3.0 0.1 . 2 . . . . . . . . 4786 1 394 . 1 1 38 38 PHE HB3 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 395 . 1 1 38 38 PHE C C 13 172.7 0.1 . 1 . . . . . . . . 4786 1 396 . 1 1 38 38 PHE CA C 13 56.9 0.1 . 1 . . . . . . . . 4786 1 397 . 1 1 38 38 PHE CB C 13 42.7 0.2 . 1 . . . . . . . . 4786 1 398 . 1 1 38 38 PHE N N 15 122.3 0.1 . 1 . . . . . . . . 4786 1 399 . 1 1 39 39 ALA H H 1 8.15 0.05 . 1 . . . . . . . . 4786 1 400 . 1 1 39 39 ALA HA H 1 4.1 0.1 . 1 . . . . . . . . 4786 1 401 . 1 1 39 39 ALA HB1 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 402 . 1 1 39 39 ALA HB2 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 403 . 1 1 39 39 ALA HB3 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 404 . 1 1 39 39 ALA C C 13 173.6 0.1 . 1 . . . . . . . . 4786 1 405 . 1 1 39 39 ALA CA C 13 49.7 0.1 . 1 . . . . . . . . 4786 1 406 . 1 1 39 39 ALA CB C 13 24.2 0.2 . 1 . . . . . . . . 4786 1 407 . 1 1 39 39 ALA N N 15 126.7 0.1 . 1 . . . . . . . . 4786 1 408 . 1 1 40 40 GLY H H 1 7.25 0.05 . 1 . . . . . . . . 4786 1 409 . 1 1 40 40 GLY HA2 H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 410 . 1 1 40 40 GLY HA3 H 1 2.8 0.1 . 1 . . . . . . . . 4786 1 411 . 1 1 40 40 GLY C C 13 172.6 0.1 . 1 . . . . . . . . 4786 1 412 . 1 1 40 40 GLY CA C 13 44.5 0.1 . 1 . . . . . . . . 4786 1 413 . 1 1 40 40 GLY N N 15 103.7 0.1 . 1 . . . . . . . . 4786 1 414 . 1 1 41 41 VAL H H 1 9.06 0.05 . 1 . . . . . . . . 4786 1 415 . 1 1 41 41 VAL HA H 1 5.3 0.1 . 1 . . . . . . . . 4786 1 416 . 1 1 41 41 VAL HB H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 417 . 1 1 41 41 VAL HG11 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 418 . 1 1 41 41 VAL HG12 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 419 . 1 1 41 41 VAL HG13 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 420 . 1 1 41 41 VAL HG21 H 1 0.4 0.1 . 2 . . . . . . . . 4786 1 421 . 1 1 41 41 VAL HG22 H 1 0.4 0.1 . 2 . . . . . . . . 4786 1 422 . 1 1 41 41 VAL HG23 H 1 0.4 0.1 . 2 . . . . . . . . 4786 1 423 . 1 1 41 41 VAL C C 13 174.0 0.1 . 1 . . . . . . . . 4786 1 424 . 1 1 41 41 VAL CA C 13 57.7 0.1 . 1 . . . . . . . . 4786 1 425 . 1 1 41 41 VAL CB C 13 33.9 0.2 . 1 . . . . . . . . 4786 1 426 . 1 1 41 41 VAL CG1 C 13 21.5 0.2 . 1 . . . . . . . . 4786 1 427 . 1 1 41 41 VAL CG2 C 13 17.2 0.2 . 1 . . . . . . . . 4786 1 428 . 1 1 41 41 VAL N N 15 117.1 0.1 . 1 . . . . . . . . 4786 1 429 . 1 1 42 42 VAL H H 1 8.98 0.05 . 1 . . . . . . . . 4786 1 430 . 1 1 42 42 VAL HA H 1 5.5 0.1 . 1 . . . . . . . . 4786 1 431 . 1 1 42 42 VAL HB H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 432 . 1 1 42 42 VAL HG11 H 1 0.8 0.1 . 1 . . . . . . . . 4786 1 433 . 1 1 42 42 VAL HG12 H 1 0.8 0.1 . 1 . . . . . . . . 4786 1 434 . 1 1 42 42 VAL HG13 H 1 0.8 0.1 . 1 . . . . . . . . 4786 1 435 . 1 1 42 42 VAL HG21 H 1 0.8 0.1 . 1 . . . . . . . . 4786 1 436 . 1 1 42 42 VAL HG22 H 1 0.8 0.1 . 1 . . . . . . . . 4786 1 437 . 1 1 42 42 VAL HG23 H 1 0.8 0.1 . 1 . . . . . . . . 4786 1 438 . 1 1 42 42 VAL C C 13 175.1 0.1 . 1 . . . . . . . . 4786 1 439 . 1 1 42 42 VAL CA C 13 59.0 0.1 . 1 . . . . . . . . 4786 1 440 . 1 1 42 42 VAL CB C 13 35.4 0.2 . 1 . . . . . . . . 4786 1 441 . 1 1 42 42 VAL CG1 C 13 20.4 0.2 . 1 . . . . . . . . 4786 1 442 . 1 1 42 42 VAL CG2 C 13 20.4 0.2 . 1 . . . . . . . . 4786 1 443 . 1 1 42 42 VAL N N 15 119.5 0.1 . 1 . . . . . . . . 4786 1 444 . 1 1 43 43 ARG H H 1 8.74 0.05 . 1 . . . . . . . . 4786 1 445 . 1 1 43 43 ARG HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 446 . 1 1 43 43 ARG HB2 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 447 . 1 1 43 43 ARG HB3 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 448 . 1 1 43 43 ARG HG2 H 1 1.5 0.1 . 2 . . . . . . . . 4786 1 449 . 1 1 43 43 ARG HD2 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 450 . 1 1 43 43 ARG HD3 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 451 . 1 1 43 43 ARG C C 13 174.0 0.1 . 1 . . . . . . . . 4786 1 452 . 1 1 43 43 ARG CA C 13 56.3 0.1 . 1 . . . . . . . . 4786 1 453 . 1 1 43 43 ARG CB C 13 29.3 0.2 . 1 . . . . . . . . 4786 1 454 . 1 1 43 43 ARG CG C 13 25.4 0.2 . 1 . . . . . . . . 4786 1 455 . 1 1 43 43 ARG CD C 13 42.2 0.2 . 1 . . . . . . . . 4786 1 456 . 1 1 43 43 ARG N N 15 127.2 0.1 . 1 . . . . . . . . 4786 1 457 . 1 1 44 44 ASP H H 1 9.01 0.05 . 1 . . . . . . . . 4786 1 458 . 1 1 44 44 ASP HA H 1 4.1 0.1 . 1 . . . . . . . . 4786 1 459 . 1 1 44 44 ASP HB2 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 460 . 1 1 44 44 ASP C C 13 175.7 0.1 . 1 . . . . . . . . 4786 1 461 . 1 1 44 44 ASP CA C 13 55.3 0.1 . 1 . . . . . . . . 4786 1 462 . 1 1 44 44 ASP CB C 13 40.4 0.2 . 1 . . . . . . . . 4786 1 463 . 1 1 44 44 ASP N N 15 124.9 0.1 . 1 . . . . . . . . 4786 1 464 . 1 1 45 45 ASP H H 1 7.57 0.05 . 1 . . . . . . . . 4786 1 465 . 1 1 45 45 ASP HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 466 . 1 1 45 45 ASP HB2 H 1 3.1 0.1 . 2 . . . . . . . . 4786 1 467 . 1 1 45 45 ASP HB3 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 468 . 1 1 45 45 ASP C C 13 175.4 0.1 . 1 . . . . . . . . 4786 1 469 . 1 1 45 45 ASP CA C 13 54.2 0.1 . 1 . . . . . . . . 4786 1 470 . 1 1 45 45 ASP CB C 13 40.6 0.2 . 1 . . . . . . . . 4786 1 471 . 1 1 45 45 ASP N N 15 121.6 0.1 . 1 . . . . . . . . 4786 1 472 . 1 1 46 46 VAL H H 1 8.29 0.05 . 1 . . . . . . . . 4786 1 473 . 1 1 46 46 VAL HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 474 . 1 1 46 46 VAL HB H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 475 . 1 1 46 46 VAL HG11 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 476 . 1 1 46 46 VAL HG12 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 477 . 1 1 46 46 VAL HG13 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 478 . 1 1 46 46 VAL HG21 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 479 . 1 1 46 46 VAL HG22 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 480 . 1 1 46 46 VAL HG23 H 1 1.0 0.1 . 1 . . . . . . . . 4786 1 481 . 1 1 46 46 VAL C C 13 173.2 0.1 . 1 . . . . . . . . 4786 1 482 . 1 1 46 46 VAL CA C 13 62.4 0.1 . 1 . . . . . . . . 4786 1 483 . 1 1 46 46 VAL CB C 13 33.2 0.2 . 1 . . . . . . . . 4786 1 484 . 1 1 46 46 VAL CG1 C 13 22.6 0.2 . 1 . . . . . . . . 4786 1 485 . 1 1 46 46 VAL CG2 C 13 19.7 0.2 . 1 . . . . . . . . 4786 1 486 . 1 1 46 46 VAL N N 15 122.4 0.1 . 1 . . . . . . . . 4786 1 487 . 1 1 47 47 THR H H 1 7.83 0.05 . 1 . . . . . . . . 4786 1 488 . 1 1 47 47 THR HA H 1 5.0 0.1 . 1 . . . . . . . . 4786 1 489 . 1 1 47 47 THR HB H 1 3.6 0.1 . 2 . . . . . . . . 4786 1 490 . 1 1 47 47 THR HG21 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 491 . 1 1 47 47 THR HG22 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 492 . 1 1 47 47 THR HG23 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 493 . 1 1 47 47 THR C C 13 173.0 0.1 . 1 . . . . . . . . 4786 1 494 . 1 1 47 47 THR CA C 13 60.5 0.1 . 1 . . . . . . . . 4786 1 495 . 1 1 47 47 THR CB C 13 69.3 0.2 . 1 . . . . . . . . 4786 1 496 . 1 1 47 47 THR CG2 C 13 20.6 0.2 . 1 . . . . . . . . 4786 1 497 . 1 1 47 47 THR N N 15 124.8 0.1 . 1 . . . . . . . . 4786 1 498 . 1 1 48 48 LEU H H 1 8.81 0.05 . 1 . . . . . . . . 4786 1 499 . 1 1 48 48 LEU HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 500 . 1 1 48 48 LEU HB2 H 1 0.9 0.1 . 2 . . . . . . . . 4786 1 501 . 1 1 48 48 LEU HB3 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 502 . 1 1 48 48 LEU HG H 1 1.2 0.1 . 2 . . . . . . . . 4786 1 503 . 1 1 48 48 LEU HD11 H 1 0.4 0.1 . 2 . . . . . . . . 4786 1 504 . 1 1 48 48 LEU HD12 H 1 0.4 0.1 . 2 . . . . . . . . 4786 1 505 . 1 1 48 48 LEU HD13 H 1 0.4 0.1 . 2 . . . . . . . . 4786 1 506 . 1 1 48 48 LEU HD21 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 507 . 1 1 48 48 LEU HD22 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 508 . 1 1 48 48 LEU HD23 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 509 . 1 1 48 48 LEU C C 13 175.6 0.1 . 1 . . . . . . . . 4786 1 510 . 1 1 48 48 LEU CA C 13 52.8 0.1 . 1 . . . . . . . . 4786 1 511 . 1 1 48 48 LEU CB C 13 42.7 0.2 . 1 . . . . . . . . 4786 1 512 . 1 1 48 48 LEU CG C 13 25.4 0.2 . 1 . . . . . . . . 4786 1 513 . 1 1 48 48 LEU CD1 C 13 21.8 0.2 . 1 . . . . . . . . 4786 1 514 . 1 1 48 48 LEU CD2 C 13 24.7 0.2 . 1 . . . . . . . . 4786 1 515 . 1 1 48 48 LEU N N 15 123.3 0.1 . 1 . . . . . . . . 4786 1 516 . 1 1 49 49 PHE H H 1 8.21 0.05 . 1 . . . . . . . . 4786 1 517 . 1 1 49 49 PHE HA H 1 5.6 0.1 . 1 . . . . . . . . 4786 1 518 . 1 1 49 49 PHE HB2 H 1 3.0 0.1 . 2 . . . . . . . . 4786 1 519 . 1 1 49 49 PHE C C 13 174.9 0.1 . 1 . . . . . . . . 4786 1 520 . 1 1 49 49 PHE CA C 13 50.4 0.1 . 1 . . . . . . . . 4786 1 521 . 1 1 49 49 PHE CB C 13 38.8 0.2 . 1 . . . . . . . . 4786 1 522 . 1 1 49 49 PHE N N 15 121.3 0.1 . 1 . . . . . . . . 4786 1 523 . 1 1 50 50 ILE H H 1 8.02 0.05 . 1 . . . . . . . . 4786 1 524 . 1 1 50 50 ILE HA H 1 4.3 0.1 . 1 . . . . . . . . 4786 1 525 . 1 1 50 50 ILE HB H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 526 . 1 1 50 50 ILE HG12 H 1 0.5 0.1 . 2 . . . . . . . . 4786 1 527 . 1 1 50 50 ILE HG21 H 1 0.4 0.1 . 1 . . . . . . . . 4786 1 528 . 1 1 50 50 ILE HG22 H 1 0.4 0.1 . 1 . . . . . . . . 4786 1 529 . 1 1 50 50 ILE HG23 H 1 0.4 0.1 . 1 . . . . . . . . 4786 1 530 . 1 1 50 50 ILE HD11 H 1 0.3 0.1 . 1 . . . . . . . . 4786 1 531 . 1 1 50 50 ILE HD12 H 1 0.3 0.1 . 1 . . . . . . . . 4786 1 532 . 1 1 50 50 ILE HD13 H 1 0.3 0.1 . 1 . . . . . . . . 4786 1 533 . 1 1 50 50 ILE C C 13 173.6 0.1 . 1 . . . . . . . . 4786 1 534 . 1 1 50 50 ILE CA C 13 59.2 0.1 . 1 . . . . . . . . 4786 1 535 . 1 1 50 50 ILE CB C 13 40.6 0.2 . 1 . . . . . . . . 4786 1 536 . 1 1 50 50 ILE CG1 C 13 26.2 0.2 . 1 . . . . . . . . 4786 1 537 . 1 1 50 50 ILE CG2 C 13 17.3 0.2 . 1 . . . . . . . . 4786 1 538 . 1 1 50 50 ILE CD1 C 13 13.0 0.2 . 1 . . . . . . . . 4786 1 539 . 1 1 50 50 ILE N N 15 118.7 0.1 . 1 . . . . . . . . 4786 1 540 . 1 1 51 51 SER H H 1 8.79 0.05 . 1 . . . . . . . . 4786 1 541 . 1 1 51 51 SER HA H 1 4.8 0.1 . 1 . . . . . . . . 4786 1 542 . 1 1 51 51 SER HB2 H 1 3.9 0.1 . 2 . . . . . . . . 4786 1 543 . 1 1 51 51 SER HB3 H 1 3.7 0.1 . 2 . . . . . . . . 4786 1 544 . 1 1 51 51 SER C C 13 173.5 0.1 . 1 . . . . . . . . 4786 1 545 . 1 1 51 51 SER CA C 13 54.6 0.1 . 1 . . . . . . . . 4786 1 546 . 1 1 51 51 SER CB C 13 65.7 0.2 . 1 . . . . . . . . 4786 1 547 . 1 1 51 51 SER N N 15 119.4 0.1 . 1 . . . . . . . . 4786 1 548 . 1 1 52 52 ALA H H 1 7.60 0.05 . 1 . . . . . . . . 4786 1 549 . 1 1 52 52 ALA HA H 1 5.2 0.1 . 1 . . . . . . . . 4786 1 550 . 1 1 52 52 ALA HB1 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 551 . 1 1 52 52 ALA HB2 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 552 . 1 1 52 52 ALA HB3 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 553 . 1 1 52 52 ALA C C 13 178.8 0.1 . 1 . . . . . . . . 4786 1 554 . 1 1 52 52 ALA CA C 13 51.0 0.1 . 1 . . . . . . . . 4786 1 555 . 1 1 52 52 ALA CB C 13 19.3 0.2 . 1 . . . . . . . . 4786 1 556 . 1 1 52 52 ALA N N 15 125.8 0.1 . 1 . . . . . . . . 4786 1 557 . 1 1 53 53 VAL H H 1 7.81 0.05 . 1 . . . . . . . . 4786 1 558 . 1 1 53 53 VAL HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 559 . 1 1 53 53 VAL HB H 1 2.3 0.1 . 2 . . . . . . . . 4786 1 560 . 1 1 53 53 VAL HG11 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 561 . 1 1 53 53 VAL HG12 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 562 . 1 1 53 53 VAL HG13 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 563 . 1 1 53 53 VAL HG21 H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 564 . 1 1 53 53 VAL HG22 H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 565 . 1 1 53 53 VAL HG23 H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 566 . 1 1 53 53 VAL C C 13 175.4 0.1 . 1 . . . . . . . . 4786 1 567 . 1 1 53 53 VAL CA C 13 58.3 0.1 . 1 . . . . . . . . 4786 1 568 . 1 1 53 53 VAL CB C 13 35.2 0.2 . 1 . . . . . . . . 4786 1 569 . 1 1 53 53 VAL CG1 C 13 17.6 0.2 . 1 . . . . . . . . 4786 1 570 . 1 1 53 53 VAL CG2 C 13 22.0 0.2 . 1 . . . . . . . . 4786 1 571 . 1 1 53 53 VAL N N 15 112.7 0.1 . 1 . . . . . . . . 4786 1 572 . 1 1 54 54 GLN H H 1 8.35 0.05 . 1 . . . . . . . . 4786 1 573 . 1 1 54 54 GLN HA H 1 4.6 0.1 . 1 . . . . . . . . 4786 1 574 . 1 1 54 54 GLN HB2 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 575 . 1 1 54 54 GLN HG2 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 576 . 1 1 54 54 GLN C C 13 175.7 0.1 . 1 . . . . . . . . 4786 1 577 . 1 1 54 54 GLN CA C 13 55.4 0.1 . 1 . . . . . . . . 4786 1 578 . 1 1 54 54 GLN CB C 13 29.2 0.2 . 1 . . . . . . . . 4786 1 579 . 1 1 54 54 GLN CG C 13 33.2 0.2 . 1 . . . . . . . . 4786 1 580 . 1 1 54 54 GLN N N 15 116.8 0.1 . 1 . . . . . . . . 4786 1 581 . 1 1 55 55 ASP H H 1 7.16 0.05 . 1 . . . . . . . . 4786 1 582 . 1 1 55 55 ASP HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 583 . 1 1 55 55 ASP HB2 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 584 . 1 1 55 55 ASP HB3 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 585 . 1 1 55 55 ASP C C 13 176.0 0.1 . 1 . . . . . . . . 4786 1 586 . 1 1 55 55 ASP CA C 13 52.6 0.1 . 1 . . . . . . . . 4786 1 587 . 1 1 55 55 ASP CB C 13 43.1 0.2 . 1 . . . . . . . . 4786 1 588 . 1 1 55 55 ASP N N 15 118.6 0.1 . 1 . . . . . . . . 4786 1 589 . 1 1 56 56 GLN H H 1 8.82 0.05 . 1 . . . . . . . . 4786 1 590 . 1 1 56 56 GLN HA H 1 3.6 0.1 . 1 . . . . . . . . 4786 1 591 . 1 1 56 56 GLN HB2 H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 592 . 1 1 56 56 GLN HB3 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 593 . 1 1 56 56 GLN HG2 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 594 . 1 1 56 56 GLN HG3 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 595 . 1 1 56 56 GLN C C 13 174.1 0.1 . 1 . . . . . . . . 4786 1 596 . 1 1 56 56 GLN CA C 13 55.8 0.1 . 1 . . . . . . . . 4786 1 597 . 1 1 56 56 GLN CB C 13 27.6 0.2 . 1 . . . . . . . . 4786 1 598 . 1 1 56 56 GLN CG C 13 32.1 0.2 . 1 . . . . . . . . 4786 1 599 . 1 1 56 56 GLN N N 15 127.5 0.1 . 1 . . . . . . . . 4786 1 600 . 1 1 57 57 VAL H H 1 8.29 0.05 . 1 . . . . . . . . 4786 1 601 . 1 1 57 57 VAL HA H 1 3.9 0.1 . 1 . . . . . . . . 4786 1 602 . 1 1 57 57 VAL HB H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 603 . 1 1 57 57 VAL HG11 H 1 0.9 0.1 . 2 . . . . . . . . 4786 1 604 . 1 1 57 57 VAL HG12 H 1 0.9 0.1 . 2 . . . . . . . . 4786 1 605 . 1 1 57 57 VAL HG13 H 1 0.9 0.1 . 2 . . . . . . . . 4786 1 606 . 1 1 57 57 VAL HG21 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 607 . 1 1 57 57 VAL HG22 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 608 . 1 1 57 57 VAL HG23 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 609 . 1 1 57 57 VAL C C 13 176.1 0.1 . 1 . . . . . . . . 4786 1 610 . 1 1 57 57 VAL CA C 13 63.8 0.1 . 1 . . . . . . . . 4786 1 611 . 1 1 57 57 VAL CB C 13 30.6 0.2 . 1 . . . . . . . . 4786 1 612 . 1 1 57 57 VAL CG1 C 13 21.7 0.2 . 1 . . . . . . . . 4786 1 613 . 1 1 57 57 VAL CG2 C 13 20.4 0.2 . 1 . . . . . . . . 4786 1 614 . 1 1 57 57 VAL N N 15 116.8 0.1 . 1 . . . . . . . . 4786 1 615 . 1 1 58 58 VAL H H 1 7.59 0.05 . 1 . . . . . . . . 4786 1 616 . 1 1 58 58 VAL HA H 1 4.0 0.1 . 1 . . . . . . . . 4786 1 617 . 1 1 58 58 VAL HB H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 618 . 1 1 58 58 VAL HG11 H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 619 . 1 1 58 58 VAL HG12 H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 620 . 1 1 58 58 VAL HG13 H 1 1.1 0.1 . 2 . . . . . . . . 4786 1 621 . 1 1 58 58 VAL HG21 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 622 . 1 1 58 58 VAL HG22 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 623 . 1 1 58 58 VAL HG23 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 624 . 1 1 58 58 VAL CA C 13 67.4 0.1 . 1 . . . . . . . . 4786 1 625 . 1 1 58 58 VAL CB C 13 28.1 0.2 . 1 . . . . . . . . 4786 1 626 . 1 1 58 58 VAL CG1 C 13 21.5 0.2 . 1 . . . . . . . . 4786 1 627 . 1 1 58 58 VAL CG2 C 13 22.4 0.2 . 1 . . . . . . . . 4786 1 628 . 1 1 58 58 VAL N N 15 116.4 0.1 . 1 . . . . . . . . 4786 1 629 . 1 1 59 59 PRO HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 630 . 1 1 59 59 PRO HB2 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 631 . 1 1 59 59 PRO HB3 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 632 . 1 1 59 59 PRO HG2 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 633 . 1 1 59 59 PRO HG3 H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 634 . 1 1 59 59 PRO HD2 H 1 4.0 0.1 . 2 . . . . . . . . 4786 1 635 . 1 1 59 59 PRO HD3 H 1 3.4 0.1 . 2 . . . . . . . . 4786 1 636 . 1 1 59 59 PRO C C 13 174.7 0.1 . 1 . . . . . . . . 4786 1 637 . 1 1 59 59 PRO CA C 13 65.6 0.1 . 1 . . . . . . . . 4786 1 638 . 1 1 59 59 PRO CB C 13 26.3 0.2 . 1 . . . . . . . . 4786 1 639 . 1 1 59 59 PRO CG C 13 28.5 0.2 . 1 . . . . . . . . 4786 1 640 . 1 1 59 59 PRO CD C 13 49.2 0.2 . 1 . . . . . . . . 4786 1 641 . 1 1 60 60 ASP H H 1 7.01 0.05 . 1 . . . . . . . . 4786 1 642 . 1 1 60 60 ASP HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 643 . 1 1 60 60 ASP HB2 H 1 2.9 0.1 . 2 . . . . . . . . 4786 1 644 . 1 1 60 60 ASP HB3 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 645 . 1 1 60 60 ASP C C 13 176.1 0.1 . 1 . . . . . . . . 4786 1 646 . 1 1 60 60 ASP CA C 13 54.7 0.1 . 1 . . . . . . . . 4786 1 647 . 1 1 60 60 ASP CB C 13 39.8 0.2 . 1 . . . . . . . . 4786 1 648 . 1 1 60 60 ASP N N 15 111.7 0.1 . 1 . . . . . . . . 4786 1 649 . 1 1 61 61 ASN H H 1 8.07 0.05 . 1 . . . . . . . . 4786 1 650 . 1 1 61 61 ASN HA H 1 5.5 0.1 . 1 . . . . . . . . 4786 1 651 . 1 1 61 61 ASN HB2 H 1 3.2 0.1 . 2 . . . . . . . . 4786 1 652 . 1 1 61 61 ASN HB3 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 653 . 1 1 61 61 ASN C C 13 173.8 0.1 . 1 . . . . . . . . 4786 1 654 . 1 1 61 61 ASN CA C 13 52.7 0.1 . 1 . . . . . . . . 4786 1 655 . 1 1 61 61 ASN CB C 13 43.2 0.2 . 1 . . . . . . . . 4786 1 656 . 1 1 61 61 ASN N N 15 116.6 0.1 . 1 . . . . . . . . 4786 1 657 . 1 1 62 62 THR H H 1 8.09 0.05 . 1 . . . . . . . . 4786 1 658 . 1 1 62 62 THR HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 659 . 1 1 62 62 THR HB H 1 5.0 0.1 . 2 . . . . . . . . 4786 1 660 . 1 1 62 62 THR HG21 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 661 . 1 1 62 62 THR HG22 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 662 . 1 1 62 62 THR HG23 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 663 . 1 1 62 62 THR C C 13 172.6 0.1 . 1 . . . . . . . . 4786 1 664 . 1 1 62 62 THR CA C 13 64.1 0.1 . 1 . . . . . . . . 4786 1 665 . 1 1 62 62 THR CB C 13 68.6 0.2 . 1 . . . . . . . . 4786 1 666 . 1 1 62 62 THR CG2 C 13 21.3 0.2 . 1 . . . . . . . . 4786 1 667 . 1 1 62 62 THR N N 15 119.8 0.1 . 1 . . . . . . . . 4786 1 668 . 1 1 63 63 LEU H H 1 8.49 0.05 . 1 . . . . . . . . 4786 1 669 . 1 1 63 63 LEU HA H 1 5.9 0.1 . 1 . . . . . . . . 4786 1 670 . 1 1 63 63 LEU HB2 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 671 . 1 1 63 63 LEU HB3 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 672 . 1 1 63 63 LEU HG H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 673 . 1 1 63 63 LEU HD11 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 674 . 1 1 63 63 LEU HD12 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 675 . 1 1 63 63 LEU HD13 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 676 . 1 1 63 63 LEU HD21 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 677 . 1 1 63 63 LEU HD22 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 678 . 1 1 63 63 LEU HD23 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 679 . 1 1 63 63 LEU C C 13 175.7 0.1 . 1 . . . . . . . . 4786 1 680 . 1 1 63 63 LEU CA C 13 51.8 0.1 . 1 . . . . . . . . 4786 1 681 . 1 1 63 63 LEU CB C 13 48.2 0.2 . 1 . . . . . . . . 4786 1 682 . 1 1 63 63 LEU CG C 13 26.5 0.2 . 1 . . . . . . . . 4786 1 683 . 1 1 63 63 LEU CD1 C 13 26.0 0.2 . 1 . . . . . . . . 4786 1 684 . 1 1 63 63 LEU CD2 C 13 26.0 0.2 . 1 . . . . . . . . 4786 1 685 . 1 1 63 63 LEU N N 15 126.0 0.1 . 1 . . . . . . . . 4786 1 686 . 1 1 64 64 ALA H H 1 7.59 0.05 . 1 . . . . . . . . 4786 1 687 . 1 1 64 64 ALA HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 688 . 1 1 64 64 ALA HB1 H 1 1.3 0.1 . 1 . . . . . . . . 4786 1 689 . 1 1 64 64 ALA HB2 H 1 1.3 0.1 . 1 . . . . . . . . 4786 1 690 . 1 1 64 64 ALA HB3 H 1 1.3 0.1 . 1 . . . . . . . . 4786 1 691 . 1 1 64 64 ALA C C 13 174.5 0.1 . 1 . . . . . . . . 4786 1 692 . 1 1 64 64 ALA CA C 13 51.8 0.1 . 1 . . . . . . . . 4786 1 693 . 1 1 64 64 ALA CB C 13 21.7 0.2 . 1 . . . . . . . . 4786 1 694 . 1 1 64 64 ALA N N 15 114.1 0.1 . 1 . . . . . . . . 4786 1 695 . 1 1 65 65 TRP H H 1 8.31 0.05 . 1 . . . . . . . . 4786 1 696 . 1 1 65 65 TRP HA H 1 5.3 0.1 . 1 . . . . . . . . 4786 1 697 . 1 1 65 65 TRP HB2 H 1 3.1 0.1 . 1 . . . . . . . . 4786 1 698 . 1 1 65 65 TRP HB3 H 1 3.1 0.1 . 1 . . . . . . . . 4786 1 699 . 1 1 65 65 TRP C C 13 174.9 0.1 . 1 . . . . . . . . 4786 1 700 . 1 1 65 65 TRP CA C 13 57.1 0.1 . 1 . . . . . . . . 4786 1 701 . 1 1 65 65 TRP CB C 13 34.6 0.2 . 1 . . . . . . . . 4786 1 702 . 1 1 65 65 TRP N N 15 124.1 0.1 . 1 . . . . . . . . 4786 1 703 . 1 1 66 66 VAL H H 1 9.05 0.05 . 1 . . . . . . . . 4786 1 704 . 1 1 66 66 VAL HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 705 . 1 1 66 66 VAL HB H 1 1.5 0.1 . 2 . . . . . . . . 4786 1 706 . 1 1 66 66 VAL HG11 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 707 . 1 1 66 66 VAL HG12 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 708 . 1 1 66 66 VAL HG13 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 709 . 1 1 66 66 VAL HG21 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 710 . 1 1 66 66 VAL HG22 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 711 . 1 1 66 66 VAL HG23 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 712 . 1 1 66 66 VAL C C 13 174.2 0.1 . 1 . . . . . . . . 4786 1 713 . 1 1 66 66 VAL CA C 13 60.3 0.1 . 1 . . . . . . . . 4786 1 714 . 1 1 66 66 VAL CB C 13 35.1 0.2 . 1 . . . . . . . . 4786 1 715 . 1 1 66 66 VAL CG1 C 13 22.0 0.2 . 1 . . . . . . . . 4786 1 716 . 1 1 66 66 VAL CG2 C 13 20.5 0.2 . 1 . . . . . . . . 4786 1 717 . 1 1 66 66 VAL N N 15 122.5 0.1 . 1 . . . . . . . . 4786 1 718 . 1 1 67 67 TRP H H 1 9.31 0.05 . 1 . . . . . . . . 4786 1 719 . 1 1 67 67 TRP HA H 1 5.5 0.1 . 1 . . . . . . . . 4786 1 720 . 1 1 67 67 TRP HB2 H 1 3.3 0.1 . 2 . . . . . . . . 4786 1 721 . 1 1 67 67 TRP HB3 H 1 3.2 0.1 . 2 . . . . . . . . 4786 1 722 . 1 1 67 67 TRP C C 13 176.9 0.1 . 1 . . . . . . . . 4786 1 723 . 1 1 67 67 TRP CA C 13 57.7 0.1 . 1 . . . . . . . . 4786 1 724 . 1 1 67 67 TRP CB C 13 31.8 0.2 . 1 . . . . . . . . 4786 1 725 . 1 1 67 67 TRP N N 15 129.8 0.1 . 1 . . . . . . . . 4786 1 726 . 1 1 68 68 VAL H H 1 9.14 0.05 . 1 . . . . . . . . 4786 1 727 . 1 1 68 68 VAL HA H 1 5.1 0.1 . 1 . . . . . . . . 4786 1 728 . 1 1 68 68 VAL HB H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 729 . 1 1 68 68 VAL HG11 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 730 . 1 1 68 68 VAL HG12 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 731 . 1 1 68 68 VAL HG13 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 732 . 1 1 68 68 VAL HG21 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 733 . 1 1 68 68 VAL HG22 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 734 . 1 1 68 68 VAL HG23 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 735 . 1 1 68 68 VAL C C 13 176.3 0.1 . 1 . . . . . . . . 4786 1 736 . 1 1 68 68 VAL CA C 13 59.7 0.1 . 1 . . . . . . . . 4786 1 737 . 1 1 68 68 VAL CB C 13 35.9 0.2 . 1 . . . . . . . . 4786 1 738 . 1 1 68 68 VAL CG1 C 13 22.1 0.2 . 1 . . . . . . . . 4786 1 739 . 1 1 68 68 VAL CG2 C 13 20.6 0.2 . 1 . . . . . . . . 4786 1 740 . 1 1 68 68 VAL N N 15 117.9 0.1 . 1 . . . . . . . . 4786 1 741 . 1 1 69 69 ARG H H 1 9.52 0.05 . 1 . . . . . . . . 4786 1 742 . 1 1 69 69 ARG HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 743 . 1 1 69 69 ARG HB2 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 744 . 1 1 69 69 ARG HB3 H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 745 . 1 1 69 69 ARG HG2 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 746 . 1 1 69 69 ARG HD2 H 1 3.3 0.1 . 2 . . . . . . . . 4786 1 747 . 1 1 69 69 ARG HD3 H 1 3.2 0.1 . 2 . . . . . . . . 4786 1 748 . 1 1 69 69 ARG C C 13 175.8 0.1 . 1 . . . . . . . . 4786 1 749 . 1 1 69 69 ARG CA C 13 54.8 0.1 . 1 . . . . . . . . 4786 1 750 . 1 1 69 69 ARG CB C 13 29.9 0.2 . 1 . . . . . . . . 4786 1 751 . 1 1 69 69 ARG CG C 13 26.6 0.2 . 1 . . . . . . . . 4786 1 752 . 1 1 69 69 ARG CD C 13 42.7 0.2 . 1 . . . . . . . . 4786 1 753 . 1 1 69 69 ARG N N 15 129.2 0.1 . 1 . . . . . . . . 4786 1 754 . 1 1 70 70 GLY H H 1 8.95 0.05 . 1 . . . . . . . . 4786 1 755 . 1 1 70 70 GLY HA2 H 1 4.3 0.1 . 1 . . . . . . . . 4786 1 756 . 1 1 70 70 GLY HA3 H 1 4.0 0.1 . 1 . . . . . . . . 4786 1 757 . 1 1 70 70 GLY C C 13 175.2 0.1 . 1 . . . . . . . . 4786 1 758 . 1 1 70 70 GLY CA C 13 46.3 0.1 . 1 . . . . . . . . 4786 1 759 . 1 1 70 70 GLY N N 15 116.8 0.1 . 1 . . . . . . . . 4786 1 760 . 1 1 71 71 LEU H H 1 8.43 0.05 . 1 . . . . . . . . 4786 1 761 . 1 1 71 71 LEU HA H 1 3.7 0.1 . 1 . . . . . . . . 4786 1 762 . 1 1 71 71 LEU HB2 H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 763 . 1 1 71 71 LEU HB3 H 1 1.5 0.1 . 2 . . . . . . . . 4786 1 764 . 1 1 71 71 LEU HG H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 765 . 1 1 71 71 LEU HD11 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 766 . 1 1 71 71 LEU HD12 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 767 . 1 1 71 71 LEU HD13 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 768 . 1 1 71 71 LEU HD21 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 769 . 1 1 71 71 LEU HD22 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 770 . 1 1 71 71 LEU HD23 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 771 . 1 1 71 71 LEU C C 13 178.4 0.1 . 1 . . . . . . . . 4786 1 772 . 1 1 71 71 LEU CA C 13 58.0 0.1 . 1 . . . . . . . . 4786 1 773 . 1 1 71 71 LEU CB C 13 42.8 0.2 . 1 . . . . . . . . 4786 1 774 . 1 1 71 71 LEU CG C 13 25.6 0.2 . 1 . . . . . . . . 4786 1 775 . 1 1 71 71 LEU CD1 C 13 25.5 0.2 . 1 . . . . . . . . 4786 1 776 . 1 1 71 71 LEU CD2 C 13 24.0 0.2 . 1 . . . . . . . . 4786 1 777 . 1 1 71 71 LEU N N 15 123.0 0.1 . 1 . . . . . . . . 4786 1 778 . 1 1 72 72 ASP H H 1 8.34 0.05 . 1 . . . . . . . . 4786 1 779 . 1 1 72 72 ASP HA H 1 4.1 0.1 . 1 . . . . . . . . 4786 1 780 . 1 1 72 72 ASP HB2 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 781 . 1 1 72 72 ASP HB3 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 782 . 1 1 72 72 ASP CA C 13 56.9 0.1 . 1 . . . . . . . . 4786 1 783 . 1 1 72 72 ASP CB C 13 39.4 0.2 . 1 . . . . . . . . 4786 1 784 . 1 1 72 72 ASP N N 15 114.3 0.1 . 1 . . . . . . . . 4786 1 785 . 1 1 73 73 GLU H H 1 7.85 0.05 . 1 . . . . . . . . 4786 1 786 . 1 1 73 73 GLU HA H 1 4.0 0.1 . 1 . . . . . . . . 4786 1 787 . 1 1 73 73 GLU HB2 H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 788 . 1 1 73 73 GLU HB3 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 789 . 1 1 73 73 GLU HG2 H 1 2.2 0.1 . 1 . . . . . . . . 4786 1 790 . 1 1 73 73 GLU HG3 H 1 2.2 0.1 . 1 . . . . . . . . 4786 1 791 . 1 1 73 73 GLU C C 13 179.3 0.1 . 1 . . . . . . . . 4786 1 792 . 1 1 73 73 GLU CA C 13 58.6 0.1 . 1 . . . . . . . . 4786 1 793 . 1 1 73 73 GLU CB C 13 28.5 0.2 . 1 . . . . . . . . 4786 1 794 . 1 1 73 73 GLU CG C 13 36.3 0.2 . 1 . . . . . . . . 4786 1 795 . 1 1 73 73 GLU N N 15 120.7 0.1 . 1 . . . . . . . . 4786 1 796 . 1 1 74 74 LEU H H 1 7.63 0.05 . 1 . . . . . . . . 4786 1 797 . 1 1 74 74 LEU HA H 1 3.7 0.1 . 1 . . . . . . . . 4786 1 798 . 1 1 74 74 LEU HB2 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 799 . 1 1 74 74 LEU HG H 1 0.1 0.1 . 2 . . . . . . . . 4786 1 800 . 1 1 74 74 LEU HD11 H 1 0.2 0.1 . 2 . . . . . . . . 4786 1 801 . 1 1 74 74 LEU HD12 H 1 0.2 0.1 . 2 . . . . . . . . 4786 1 802 . 1 1 74 74 LEU HD13 H 1 0.2 0.1 . 2 . . . . . . . . 4786 1 803 . 1 1 74 74 LEU HD21 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 804 . 1 1 74 74 LEU HD22 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 805 . 1 1 74 74 LEU HD23 H 1 -0.2 0.1 . 2 . . . . . . . . 4786 1 806 . 1 1 74 74 LEU C C 13 177.2 0.1 . 1 . . . . . . . . 4786 1 807 . 1 1 74 74 LEU CA C 13 56.2 0.1 . 1 . . . . . . . . 4786 1 808 . 1 1 74 74 LEU CB C 13 41.8 0.2 . 1 . . . . . . . . 4786 1 809 . 1 1 74 74 LEU CG C 13 25.2 0.2 . 1 . . . . . . . . 4786 1 810 . 1 1 74 74 LEU CD1 C 13 26.7 0.2 . 1 . . . . . . . . 4786 1 811 . 1 1 74 74 LEU CD2 C 13 20.3 0.2 . 1 . . . . . . . . 4786 1 812 . 1 1 74 74 LEU N N 15 124.1 0.1 . 1 . . . . . . . . 4786 1 813 . 1 1 75 75 TYR H H 1 8.28 0.05 . 1 . . . . . . . . 4786 1 814 . 1 1 75 75 TYR HA H 1 3.2 0.1 . 1 . . . . . . . . 4786 1 815 . 1 1 75 75 TYR HB2 H 1 2.8 0.1 . 2 . . . . . . . . 4786 1 816 . 1 1 75 75 TYR HB3 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 817 . 1 1 75 75 TYR C C 13 178.5 0.1 . 1 . . . . . . . . 4786 1 818 . 1 1 75 75 TYR CA C 13 61.1 0.1 . 1 . . . . . . . . 4786 1 819 . 1 1 75 75 TYR CB C 13 38.2 0.2 . 1 . . . . . . . . 4786 1 820 . 1 1 75 75 TYR N N 15 118.2 0.1 . 1 . . . . . . . . 4786 1 821 . 1 1 76 76 ALA H H 1 7.97 0.05 . 1 . . . . . . . . 4786 1 822 . 1 1 76 76 ALA HA H 1 3.9 0.1 . 1 . . . . . . . . 4786 1 823 . 1 1 76 76 ALA HB1 H 1 1.5 0.1 . 1 . . . . . . . . 4786 1 824 . 1 1 76 76 ALA HB2 H 1 1.5 0.1 . 1 . . . . . . . . 4786 1 825 . 1 1 76 76 ALA HB3 H 1 1.5 0.1 . 1 . . . . . . . . 4786 1 826 . 1 1 76 76 ALA C C 13 180.0 0.1 . 1 . . . . . . . . 4786 1 827 . 1 1 76 76 ALA CA C 13 54.3 0.1 . 1 . . . . . . . . 4786 1 828 . 1 1 76 76 ALA CB C 13 17.1 0.2 . 1 . . . . . . . . 4786 1 829 . 1 1 76 76 ALA N N 15 121.0 0.1 . 1 . . . . . . . . 4786 1 830 . 1 1 77 77 GLU H H 1 7.42 0.05 . 1 . . . . . . . . 4786 1 831 . 1 1 77 77 GLU HA H 1 4.0 0.1 . 1 . . . . . . . . 4786 1 832 . 1 1 77 77 GLU HB2 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 833 . 1 1 77 77 GLU HG2 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 834 . 1 1 77 77 GLU HG3 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 835 . 1 1 77 77 GLU C C 13 179.8 0.1 . 1 . . . . . . . . 4786 1 836 . 1 1 77 77 GLU CA C 13 58.2 0.1 . 1 . . . . . . . . 4786 1 837 . 1 1 77 77 GLU CB C 13 29.1 0.2 . 1 . . . . . . . . 4786 1 838 . 1 1 77 77 GLU CG C 13 34.6 0.2 . 1 . . . . . . . . 4786 1 839 . 1 1 77 77 GLU N N 15 119.4 0.1 . 1 . . . . . . . . 4786 1 840 . 1 1 78 78 TRP H H 1 8.10 0.05 . 1 . . . . . . . . 4786 1 841 . 1 1 78 78 TRP HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 842 . 1 1 78 78 TRP HB2 H 1 2.8 0.1 . 2 . . . . . . . . 4786 1 843 . 1 1 78 78 TRP HB3 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 844 . 1 1 78 78 TRP C C 13 178.5 0.1 . 1 . . . . . . . . 4786 1 845 . 1 1 78 78 TRP CA C 13 55.9 0.1 . 1 . . . . . . . . 4786 1 846 . 1 1 78 78 TRP CB C 13 27.8 0.2 . 1 . . . . . . . . 4786 1 847 . 1 1 78 78 TRP N N 15 119.2 0.1 . 1 . . . . . . . . 4786 1 848 . 1 1 79 79 SER H H 1 8.56 0.05 . 1 . . . . . . . . 4786 1 849 . 1 1 79 79 SER HA H 1 4.1 0.1 . 1 . . . . . . . . 4786 1 850 . 1 1 79 79 SER HB2 H 1 3.7 0.1 . 2 . . . . . . . . 4786 1 851 . 1 1 79 79 SER HB3 H 1 3.3 0.1 . 2 . . . . . . . . 4786 1 852 . 1 1 79 79 SER C C 13 175.0 0.1 . 1 . . . . . . . . 4786 1 853 . 1 1 79 79 SER CA C 13 60.6 0.1 . 1 . . . . . . . . 4786 1 854 . 1 1 79 79 SER CB C 13 61.4 0.2 . 1 . . . . . . . . 4786 1 855 . 1 1 79 79 SER N N 15 116.9 0.1 . 1 . . . . . . . . 4786 1 856 . 1 1 80 80 GLU H H 1 6.93 0.05 . 1 . . . . . . . . 4786 1 857 . 1 1 80 80 GLU HA H 1 4.3 0.1 . 1 . . . . . . . . 4786 1 858 . 1 1 80 80 GLU HB2 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 859 . 1 1 80 80 GLU HB3 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 860 . 1 1 80 80 GLU HG2 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 861 . 1 1 80 80 GLU HG3 H 1 2.3 0.1 . 2 . . . . . . . . 4786 1 862 . 1 1 80 80 GLU C C 13 177.7 0.1 . 1 . . . . . . . . 4786 1 863 . 1 1 80 80 GLU CA C 13 56.9 0.1 . 1 . . . . . . . . 4786 1 864 . 1 1 80 80 GLU CB C 13 30.0 0.2 . 1 . . . . . . . . 4786 1 865 . 1 1 80 80 GLU CG C 13 35.2 0.2 . 1 . . . . . . . . 4786 1 866 . 1 1 80 80 GLU N N 15 117.4 0.1 . 1 . . . . . . . . 4786 1 867 . 1 1 81 81 VAL H H 1 7.46 0.05 . 1 . . . . . . . . 4786 1 868 . 1 1 81 81 VAL HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 869 . 1 1 81 81 VAL HB H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 870 . 1 1 81 81 VAL HG11 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 871 . 1 1 81 81 VAL HG12 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 872 . 1 1 81 81 VAL HG13 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 873 . 1 1 81 81 VAL HG21 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 874 . 1 1 81 81 VAL HG22 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 875 . 1 1 81 81 VAL HG23 H 1 0.9 0.1 . 1 . . . . . . . . 4786 1 876 . 1 1 81 81 VAL C C 13 174.9 0.1 . 1 . . . . . . . . 4786 1 877 . 1 1 81 81 VAL CA C 13 60.6 0.1 . 1 . . . . . . . . 4786 1 878 . 1 1 81 81 VAL CB C 13 33.5 0.2 . 1 . . . . . . . . 4786 1 879 . 1 1 81 81 VAL CG1 C 13 21.3 0.2 . 1 . . . . . . . . 4786 1 880 . 1 1 81 81 VAL CG2 C 13 18.1 0.2 . 1 . . . . . . . . 4786 1 881 . 1 1 81 81 VAL N N 15 109.3 0.1 . 1 . . . . . . . . 4786 1 882 . 1 1 82 82 VAL H H 1 8.01 0.05 . 1 . . . . . . . . 4786 1 883 . 1 1 82 82 VAL HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 884 . 1 1 82 82 VAL HB H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 885 . 1 1 82 82 VAL HG11 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 886 . 1 1 82 82 VAL HG12 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 887 . 1 1 82 82 VAL HG13 H 1 0.8 0.1 . 2 . . . . . . . . 4786 1 888 . 1 1 82 82 VAL HG21 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 889 . 1 1 82 82 VAL HG22 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 890 . 1 1 82 82 VAL HG23 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 891 . 1 1 82 82 VAL C C 13 174.0 0.1 . 1 . . . . . . . . 4786 1 892 . 1 1 82 82 VAL CA C 13 60.1 0.1 . 1 . . . . . . . . 4786 1 893 . 1 1 82 82 VAL CB C 13 33.2 0.2 . 1 . . . . . . . . 4786 1 894 . 1 1 82 82 VAL CG1 C 13 20.7 0.2 . 1 . . . . . . . . 4786 1 895 . 1 1 82 82 VAL CG2 C 13 21.3 0.2 . 1 . . . . . . . . 4786 1 896 . 1 1 82 82 VAL N N 15 122.9 0.1 . 1 . . . . . . . . 4786 1 897 . 1 1 83 83 SER H H 1 8.08 0.05 . 1 . . . . . . . . 4786 1 898 . 1 1 83 83 SER HA H 1 4.3 0.1 . 1 . . . . . . . . 4786 1 899 . 1 1 83 83 SER HB2 H 1 4.1 0.1 . 2 . . . . . . . . 4786 1 900 . 1 1 83 83 SER HB3 H 1 4.0 0.1 . 2 . . . . . . . . 4786 1 901 . 1 1 83 83 SER C C 13 175.2 0.1 . 1 . . . . . . . . 4786 1 902 . 1 1 83 83 SER CA C 13 57.3 0.1 . 1 . . . . . . . . 4786 1 903 . 1 1 83 83 SER CB C 13 63.4 0.2 . 1 . . . . . . . . 4786 1 904 . 1 1 83 83 SER N N 15 117.5 0.1 . 1 . . . . . . . . 4786 1 905 . 1 1 84 84 THR H H 1 8.10 0.05 . 1 . . . . . . . . 4786 1 906 . 1 1 84 84 THR HA H 1 5.2 0.1 . 1 . . . . . . . . 4786 1 907 . 1 1 84 84 THR HB H 1 4.8 0.1 . 2 . . . . . . . . 4786 1 908 . 1 1 84 84 THR HG21 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 909 . 1 1 84 84 THR HG22 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 910 . 1 1 84 84 THR HG23 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 911 . 1 1 84 84 THR C C 13 175.2 0.1 . 1 . . . . . . . . 4786 1 912 . 1 1 84 84 THR CA C 13 60.0 0.1 . 1 . . . . . . . . 4786 1 913 . 1 1 84 84 THR CB C 13 67.3 0.2 . 1 . . . . . . . . 4786 1 914 . 1 1 84 84 THR CG2 C 13 20.8 0.2 . 1 . . . . . . . . 4786 1 915 . 1 1 84 84 THR N N 15 113.4 0.1 . 1 . . . . . . . . 4786 1 916 . 1 1 85 85 ASN H H 1 8.50 0.05 . 1 . . . . . . . . 4786 1 917 . 1 1 85 85 ASN HA H 1 5.1 0.1 . 1 . . . . . . . . 4786 1 918 . 1 1 85 85 ASN HB2 H 1 3.0 0.1 . 2 . . . . . . . . 4786 1 919 . 1 1 85 85 ASN HB3 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 920 . 1 1 85 85 ASN C C 13 175.1 0.1 . 1 . . . . . . . . 4786 1 921 . 1 1 85 85 ASN CA C 13 50.3 0.1 . 1 . . . . . . . . 4786 1 922 . 1 1 85 85 ASN CB C 13 35.8 0.2 . 1 . . . . . . . . 4786 1 923 . 1 1 85 85 ASN N N 15 122.0 0.1 . 1 . . . . . . . . 4786 1 924 . 1 1 86 86 PHE H H 1 8.05 0.05 . 1 . . . . . . . . 4786 1 925 . 1 1 86 86 PHE HA H 1 3.8 0.1 . 1 . . . . . . . . 4786 1 926 . 1 1 86 86 PHE HB2 H 1 2.9 0.1 . 2 . . . . . . . . 4786 1 927 . 1 1 86 86 PHE HB3 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 928 . 1 1 86 86 PHE C C 13 176.5 0.1 . 1 . . . . . . . . 4786 1 929 . 1 1 86 86 PHE CA C 13 61.1 0.1 . 1 . . . . . . . . 4786 1 930 . 1 1 86 86 PHE CB C 13 39.6 0.2 . 1 . . . . . . . . 4786 1 931 . 1 1 86 86 PHE N N 15 123.5 0.1 . 1 . . . . . . . . 4786 1 932 . 1 1 87 87 ARG H H 1 8.05 0.05 . 1 . . . . . . . . 4786 1 933 . 1 1 87 87 ARG HA H 1 4.3 0.1 . 1 . . . . . . . . 4786 1 934 . 1 1 87 87 ARG HB2 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 935 . 1 1 87 87 ARG HB3 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 936 . 1 1 87 87 ARG HG2 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 937 . 1 1 87 87 ARG HD2 H 1 3.3 0.1 . 2 . . . . . . . . 4786 1 938 . 1 1 87 87 ARG C C 13 176.7 0.1 . 1 . . . . . . . . 4786 1 939 . 1 1 87 87 ARG CA C 13 56.4 0.1 . 1 . . . . . . . . 4786 1 940 . 1 1 87 87 ARG CB C 13 28.8 0.2 . 1 . . . . . . . . 4786 1 941 . 1 1 87 87 ARG CG C 13 26.8 0.2 . 1 . . . . . . . . 4786 1 942 . 1 1 87 87 ARG CD C 13 42.4 0.2 . 1 . . . . . . . . 4786 1 943 . 1 1 87 87 ARG N N 15 112.0 0.1 . 1 . . . . . . . . 4786 1 944 . 1 1 88 88 ASP H H 1 7.20 0.05 . 1 . . . . . . . . 4786 1 945 . 1 1 88 88 ASP HA H 1 4.6 0.1 . 1 . . . . . . . . 4786 1 946 . 1 1 88 88 ASP HB2 H 1 3.0 0.1 . 2 . . . . . . . . 4786 1 947 . 1 1 88 88 ASP HB3 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 948 . 1 1 88 88 ASP C C 13 175.6 0.1 . 1 . . . . . . . . 4786 1 949 . 1 1 88 88 ASP CA C 13 52.5 0.1 . 1 . . . . . . . . 4786 1 950 . 1 1 88 88 ASP CB C 13 39.4 0.2 . 1 . . . . . . . . 4786 1 951 . 1 1 88 88 ASP N N 15 118.1 0.1 . 1 . . . . . . . . 4786 1 952 . 1 1 89 89 ALA H H 1 8.02 0.05 . 1 . . . . . . . . 4786 1 953 . 1 1 89 89 ALA HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 954 . 1 1 89 89 ALA HB1 H 1 1.3 0.1 . 1 . . . . . . . . 4786 1 955 . 1 1 89 89 ALA HB2 H 1 1.3 0.1 . 1 . . . . . . . . 4786 1 956 . 1 1 89 89 ALA HB3 H 1 1.3 0.1 . 1 . . . . . . . . 4786 1 957 . 1 1 89 89 ALA C C 13 177.2 0.1 . 1 . . . . . . . . 4786 1 958 . 1 1 89 89 ALA CA C 13 51.3 0.1 . 1 . . . . . . . . 4786 1 959 . 1 1 89 89 ALA CB C 13 17.5 0.2 . 1 . . . . . . . . 4786 1 960 . 1 1 89 89 ALA N N 15 126.5 0.1 . 1 . . . . . . . . 4786 1 961 . 1 1 90 90 SER H H 1 8.19 0.05 . 1 . . . . . . . . 4786 1 962 . 1 1 90 90 SER HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 963 . 1 1 90 90 SER HB2 H 1 3.9 0.1 . 2 . . . . . . . . 4786 1 964 . 1 1 90 90 SER HB3 H 1 3.8 0.1 . 2 . . . . . . . . 4786 1 965 . 1 1 90 90 SER C C 13 174.0 0.1 . 1 . . . . . . . . 4786 1 966 . 1 1 90 90 SER CA C 13 58.7 0.1 . 1 . . . . . . . . 4786 1 967 . 1 1 90 90 SER CB C 13 62.6 0.2 . 1 . . . . . . . . 4786 1 968 . 1 1 90 90 SER N N 15 114.5 0.1 . 1 . . . . . . . . 4786 1 969 . 1 1 91 91 GLY H H 1 7.32 0.05 . 1 . . . . . . . . 4786 1 970 . 1 1 91 91 GLY HA2 H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 971 . 1 1 91 91 GLY HA3 H 1 4.0 0.1 . 1 . . . . . . . . 4786 1 972 . 1 1 91 91 GLY CA C 13 43.7 0.1 . 1 . . . . . . . . 4786 1 973 . 1 1 91 91 GLY N N 15 109.8 0.1 . 1 . . . . . . . . 4786 1 974 . 1 1 92 92 PRO HA H 1 4.4 0.1 . 1 . . . . . . . . 4786 1 975 . 1 1 92 92 PRO HB2 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 976 . 1 1 92 92 PRO HB3 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 977 . 1 1 92 92 PRO HG2 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 978 . 1 1 92 92 PRO HG3 H 1 1.5 0.1 . 2 . . . . . . . . 4786 1 979 . 1 1 92 92 PRO HD2 H 1 3.7 0.1 . 2 . . . . . . . . 4786 1 980 . 1 1 92 92 PRO HD3 H 1 3.2 0.1 . 2 . . . . . . . . 4786 1 981 . 1 1 92 92 PRO C C 13 176.7 0.1 . 1 . . . . . . . . 4786 1 982 . 1 1 92 92 PRO CA C 13 61.8 0.1 . 1 . . . . . . . . 4786 1 983 . 1 1 92 92 PRO CB C 13 32.6 0.2 . 1 . . . . . . . . 4786 1 984 . 1 1 92 92 PRO CG C 13 25.9 0.2 . 1 . . . . . . . . 4786 1 985 . 1 1 92 92 PRO CD C 13 48.0 0.2 . 1 . . . . . . . . 4786 1 986 . 1 1 93 93 ALA H H 1 8.63 0.05 . 1 . . . . . . . . 4786 1 987 . 1 1 93 93 ALA HA H 1 5.0 0.1 . 1 . . . . . . . . 4786 1 988 . 1 1 93 93 ALA HB1 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 989 . 1 1 93 93 ALA HB2 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 990 . 1 1 93 93 ALA HB3 H 1 1.2 0.1 . 1 . . . . . . . . 4786 1 991 . 1 1 93 93 ALA C C 13 174.5 0.1 . 1 . . . . . . . . 4786 1 992 . 1 1 93 93 ALA CA C 13 51.4 0.1 . 1 . . . . . . . . 4786 1 993 . 1 1 93 93 ALA CB C 13 23.2 0.2 . 1 . . . . . . . . 4786 1 994 . 1 1 93 93 ALA N N 15 121.6 0.1 . 1 . . . . . . . . 4786 1 995 . 1 1 94 94 MET H H 1 8.82 0.05 . 1 . . . . . . . . 4786 1 996 . 1 1 94 94 MET HA H 1 6.0 0.1 . 1 . . . . . . . . 4786 1 997 . 1 1 94 94 MET HB2 H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 998 . 1 1 94 94 MET HG2 H 1 2.3 0.1 . 2 . . . . . . . . 4786 1 999 . 1 1 94 94 MET C C 13 175.5 0.1 . 1 . . . . . . . . 4786 1 1000 . 1 1 94 94 MET CA C 13 53.3 0.1 . 1 . . . . . . . . 4786 1 1001 . 1 1 94 94 MET CB C 13 37.0 0.2 . 1 . . . . . . . . 4786 1 1002 . 1 1 94 94 MET CG C 13 30.0 0.2 . 1 . . . . . . . . 4786 1 1003 . 1 1 94 94 MET N N 15 116.5 0.1 . 1 . . . . . . . . 4786 1 1004 . 1 1 95 95 THR H H 1 8.70 0.05 . 1 . . . . . . . . 4786 1 1005 . 1 1 95 95 THR HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1006 . 1 1 95 95 THR HB H 1 4.6 0.1 . 2 . . . . . . . . 4786 1 1007 . 1 1 95 95 THR HG21 H 1 0.4 0.1 . 1 . . . . . . . . 4786 1 1008 . 1 1 95 95 THR HG22 H 1 0.4 0.1 . 1 . . . . . . . . 4786 1 1009 . 1 1 95 95 THR HG23 H 1 0.4 0.1 . 1 . . . . . . . . 4786 1 1010 . 1 1 95 95 THR C C 13 175.6 0.1 . 1 . . . . . . . . 4786 1 1011 . 1 1 95 95 THR CA C 13 60.1 0.1 . 1 . . . . . . . . 4786 1 1012 . 1 1 95 95 THR CB C 13 71.3 0.2 . 1 . . . . . . . . 4786 1 1013 . 1 1 95 95 THR CG2 C 13 19.2 0.2 . 1 . . . . . . . . 4786 1 1014 . 1 1 95 95 THR N N 15 109.6 0.1 . 1 . . . . . . . . 4786 1 1015 . 1 1 96 96 GLU H H 1 8.08 0.05 . 1 . . . . . . . . 4786 1 1016 . 1 1 96 96 GLU HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1017 . 1 1 96 96 GLU HB2 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 1018 . 1 1 96 96 GLU HB3 H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 1019 . 1 1 96 96 GLU HG2 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 1020 . 1 1 96 96 GLU C C 13 178.3 0.1 . 1 . . . . . . . . 4786 1 1021 . 1 1 96 96 GLU CA C 13 55.7 0.1 . 1 . . . . . . . . 4786 1 1022 . 1 1 96 96 GLU CB C 13 29.9 0.2 . 1 . . . . . . . . 4786 1 1023 . 1 1 96 96 GLU CG C 13 35.6 0.2 . 1 . . . . . . . . 4786 1 1024 . 1 1 96 96 GLU N N 15 115.5 0.1 . 1 . . . . . . . . 4786 1 1025 . 1 1 97 97 ILE H H 1 8.18 0.05 . 1 . . . . . . . . 4786 1 1026 . 1 1 97 97 ILE HA H 1 4.2 0.1 . 1 . . . . . . . . 4786 1 1027 . 1 1 97 97 ILE HB H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 1028 . 1 1 97 97 ILE HG12 H 1 0.9 0.1 . 2 . . . . . . . . 4786 1 1029 . 1 1 97 97 ILE HG21 H 1 0.7 0.1 . 1 . . . . . . . . 4786 1 1030 . 1 1 97 97 ILE HG22 H 1 0.7 0.1 . 1 . . . . . . . . 4786 1 1031 . 1 1 97 97 ILE HG23 H 1 0.7 0.1 . 1 . . . . . . . . 4786 1 1032 . 1 1 97 97 ILE HD11 H 1 0.5 0.1 . 1 . . . . . . . . 4786 1 1033 . 1 1 97 97 ILE HD12 H 1 0.5 0.1 . 1 . . . . . . . . 4786 1 1034 . 1 1 97 97 ILE HD13 H 1 0.5 0.1 . 1 . . . . . . . . 4786 1 1035 . 1 1 97 97 ILE CA C 13 61.8 0.1 . 1 . . . . . . . . 4786 1 1036 . 1 1 97 97 ILE CB C 13 36.9 0.2 . 1 . . . . . . . . 4786 1 1037 . 1 1 97 97 ILE CG1 C 13 28.9 0.2 . 1 . . . . . . . . 4786 1 1038 . 1 1 97 97 ILE CG2 C 13 17.5 0.2 . 1 . . . . . . . . 4786 1 1039 . 1 1 97 97 ILE CD1 C 13 12.3 0.2 . 1 . . . . . . . . 4786 1 1040 . 1 1 97 97 ILE N N 15 122.8 0.1 . 1 . . . . . . . . 4786 1 1041 . 1 1 98 98 GLY H H 1 8.93 0.05 . 1 . . . . . . . . 4786 1 1042 . 1 1 98 98 GLY HA2 H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1043 . 1 1 98 98 GLY HA3 H 1 3.7 0.1 . 1 . . . . . . . . 4786 1 1044 . 1 1 98 98 GLY C C 13 172.2 0.1 . 1 . . . . . . . . 4786 1 1045 . 1 1 98 98 GLY CA C 13 43.1 0.1 . 1 . . . . . . . . 4786 1 1046 . 1 1 98 98 GLY N N 15 116.8 0.1 . 1 . . . . . . . . 4786 1 1047 . 1 1 99 99 GLU H H 1 8.28 0.05 . 1 . . . . . . . . 4786 1 1048 . 1 1 99 99 GLU HA H 1 4.1 0.1 . 1 . . . . . . . . 4786 1 1049 . 1 1 99 99 GLU HB2 H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 1050 . 1 1 99 99 GLU HB3 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 1051 . 1 1 99 99 GLU HG2 H 1 2.0 0.1 . 1 . . . . . . . . 4786 1 1052 . 1 1 99 99 GLU HG3 H 1 2.0 0.1 . 1 . . . . . . . . 4786 1 1053 . 1 1 99 99 GLU C C 13 175.4 0.1 . 1 . . . . . . . . 4786 1 1054 . 1 1 99 99 GLU CA C 13 55.9 0.1 . 1 . . . . . . . . 4786 1 1055 . 1 1 99 99 GLU CB C 13 29.0 0.2 . 1 . . . . . . . . 4786 1 1056 . 1 1 99 99 GLU CG C 13 35.2 0.2 . 1 . . . . . . . . 4786 1 1057 . 1 1 99 99 GLU N N 15 120.8 0.1 . 1 . . . . . . . . 4786 1 1058 . 1 1 100 100 GLN H H 1 7.59 0.05 . 1 . . . . . . . . 4786 1 1059 . 1 1 100 100 GLN HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1060 . 1 1 100 100 GLN HB2 H 1 0.2 0.1 . 2 . . . . . . . . 4786 1 1061 . 1 1 100 100 GLN HG2 H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 1062 . 1 1 100 100 GLN HG3 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 1063 . 1 1 100 100 GLN CA C 13 51.6 0.1 . 1 . . . . . . . . 4786 1 1064 . 1 1 100 100 GLN CB C 13 24.5 0.2 . 1 . . . . . . . . 4786 1 1065 . 1 1 100 100 GLN CG C 13 30.3 0.2 . 1 . . . . . . . . 4786 1 1066 . 1 1 100 100 GLN N N 15 124.1 0.1 . 1 . . . . . . . . 4786 1 1067 . 1 1 101 101 PRO HA H 1 4.0 0.1 . 1 . . . . . . . . 4786 1 1068 . 1 1 101 101 PRO HB2 H 1 2.3 0.1 . 2 . . . . . . . . 4786 1 1069 . 1 1 101 101 PRO HB3 H 1 1.6 0.1 . 2 . . . . . . . . 4786 1 1070 . 1 1 101 101 PRO HG2 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 1071 . 1 1 101 101 PRO HG3 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 1072 . 1 1 101 101 PRO HD2 H 1 3.4 0.1 . 2 . . . . . . . . 4786 1 1073 . 1 1 101 101 PRO C C 13 176.4 0.1 . 1 . . . . . . . . 4786 1 1074 . 1 1 101 101 PRO CA C 13 64.4 0.1 . 1 . . . . . . . . 4786 1 1075 . 1 1 101 101 PRO CB C 13 30.5 0.2 . 1 . . . . . . . . 4786 1 1076 . 1 1 101 101 PRO CG C 13 26.4 0.2 . 1 . . . . . . . . 4786 1 1077 . 1 1 101 101 PRO CD C 13 49.4 0.2 . 1 . . . . . . . . 4786 1 1078 . 1 1 102 102 TRP H H 1 5.79 0.05 . 1 . . . . . . . . 4786 1 1079 . 1 1 102 102 TRP HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1080 . 1 1 102 102 TRP HB2 H 1 3.3 0.1 . 2 . . . . . . . . 4786 1 1081 . 1 1 102 102 TRP HB3 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 1082 . 1 1 102 102 TRP C C 13 174.7 0.1 . 1 . . . . . . . . 4786 1 1083 . 1 1 102 102 TRP CA C 13 55.7 0.1 . 1 . . . . . . . . 4786 1 1084 . 1 1 102 102 TRP CB C 13 26.9 0.2 . 1 . . . . . . . . 4786 1 1085 . 1 1 102 102 TRP N N 15 108.1 0.1 . 1 . . . . . . . . 4786 1 1086 . 1 1 103 103 GLY H H 1 6.99 0.05 . 1 . . . . . . . . 4786 1 1087 . 1 1 103 103 GLY HA2 H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1088 . 1 1 103 103 GLY HA3 H 1 3.7 0.1 . 1 . . . . . . . . 4786 1 1089 . 1 1 103 103 GLY C C 13 171.6 0.1 . 1 . . . . . . . . 4786 1 1090 . 1 1 103 103 GLY CA C 13 43.6 0.1 . 1 . . . . . . . . 4786 1 1091 . 1 1 103 103 GLY N N 15 111.5 0.1 . 1 . . . . . . . . 4786 1 1092 . 1 1 104 104 ARG H H 1 8.38 0.05 . 1 . . . . . . . . 4786 1 1093 . 1 1 104 104 ARG HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 1094 . 1 1 104 104 ARG HB2 H 1 1.6 0.1 . 2 . . . . . . . . 4786 1 1095 . 1 1 104 104 ARG HG2 H 1 1.3 0.1 . 2 . . . . . . . . 4786 1 1096 . 1 1 104 104 ARG HG3 H 1 1.6 0.1 . 2 . . . . . . . . 4786 1 1097 . 1 1 104 104 ARG HD2 H 1 3.2 0.1 . 2 . . . . . . . . 4786 1 1098 . 1 1 104 104 ARG C C 13 175.2 0.1 . 1 . . . . . . . . 4786 1 1099 . 1 1 104 104 ARG CA C 13 55.3 0.1 . 1 . . . . . . . . 4786 1 1100 . 1 1 104 104 ARG CB C 13 30.5 0.2 . 1 . . . . . . . . 4786 1 1101 . 1 1 104 104 ARG CG C 13 27.9 0.2 . 1 . . . . . . . . 4786 1 1102 . 1 1 104 104 ARG CD C 13 42.6 0.2 . 1 . . . . . . . . 4786 1 1103 . 1 1 104 104 ARG N N 15 120.6 0.1 . 1 . . . . . . . . 4786 1 1104 . 1 1 105 105 GLU H H 1 8.55 0.05 . 1 . . . . . . . . 4786 1 1105 . 1 1 105 105 GLU HA H 1 6.0 0.1 . 1 . . . . . . . . 4786 1 1106 . 1 1 105 105 GLU HB2 H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 1107 . 1 1 105 105 GLU C C 13 176.1 0.1 . 1 . . . . . . . . 4786 1 1108 . 1 1 105 105 GLU CA C 13 54.0 0.1 . 1 . . . . . . . . 4786 1 1109 . 1 1 105 105 GLU CB C 13 34.9 0.2 . 1 . . . . . . . . 4786 1 1110 . 1 1 105 105 GLU N N 15 119.6 0.1 . 1 . . . . . . . . 4786 1 1111 . 1 1 106 106 PHE H H 1 8.77 0.05 . 1 . . . . . . . . 4786 1 1112 . 1 1 106 106 PHE HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 1113 . 1 1 106 106 PHE HB2 H 1 3.2 0.1 . 2 . . . . . . . . 4786 1 1114 . 1 1 106 106 PHE HB3 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 1115 . 1 1 106 106 PHE C C 13 171.2 0.1 . 1 . . . . . . . . 4786 1 1116 . 1 1 106 106 PHE CA C 13 55.5 0.1 . 1 . . . . . . . . 4786 1 1117 . 1 1 106 106 PHE CB C 13 41.6 0.2 . 1 . . . . . . . . 4786 1 1118 . 1 1 106 106 PHE N N 15 118.6 0.1 . 1 . . . . . . . . 4786 1 1119 . 1 1 107 107 ALA H H 1 8.59 0.05 . 1 . . . . . . . . 4786 1 1120 . 1 1 107 107 ALA HA H 1 5.1 0.1 . 1 . . . . . . . . 4786 1 1121 . 1 1 107 107 ALA HB1 H 1 0.3 0.1 . 1 . . . . . . . . 4786 1 1122 . 1 1 107 107 ALA HB2 H 1 0.3 0.1 . 1 . . . . . . . . 4786 1 1123 . 1 1 107 107 ALA HB3 H 1 0.3 0.1 . 1 . . . . . . . . 4786 1 1124 . 1 1 107 107 ALA C C 13 174.5 0.1 . 1 . . . . . . . . 4786 1 1125 . 1 1 107 107 ALA CA C 13 49.2 0.1 . 1 . . . . . . . . 4786 1 1126 . 1 1 107 107 ALA CB C 13 20.7 0.2 . 1 . . . . . . . . 4786 1 1127 . 1 1 107 107 ALA N N 15 123.2 0.1 . 1 . . . . . . . . 4786 1 1128 . 1 1 108 108 LEU H H 1 9.12 0.05 . 1 . . . . . . . . 4786 1 1129 . 1 1 108 108 LEU HA H 1 5.3 0.1 . 1 . . . . . . . . 4786 1 1130 . 1 1 108 108 LEU HB2 H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 1131 . 1 1 108 108 LEU HB3 H 1 1.8 0.1 . 2 . . . . . . . . 4786 1 1132 . 1 1 108 108 LEU HG H 1 1.6 0.1 . 2 . . . . . . . . 4786 1 1133 . 1 1 108 108 LEU HD11 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 1134 . 1 1 108 108 LEU HD12 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 1135 . 1 1 108 108 LEU HD13 H 1 0.7 0.1 . 2 . . . . . . . . 4786 1 1136 . 1 1 108 108 LEU HD21 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 1137 . 1 1 108 108 LEU HD22 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 1138 . 1 1 108 108 LEU HD23 H 1 0.6 0.1 . 2 . . . . . . . . 4786 1 1139 . 1 1 108 108 LEU CA C 13 53.8 0.1 . 1 . . . . . . . . 4786 1 1140 . 1 1 108 108 LEU CB C 13 46.6 0.2 . 1 . . . . . . . . 4786 1 1141 . 1 1 108 108 LEU CG C 13 26.9 0.2 . 1 . . . . . . . . 4786 1 1142 . 1 1 108 108 LEU CD1 C 13 21.8 0.2 . 1 . . . . . . . . 4786 1 1143 . 1 1 108 108 LEU CD2 C 13 24.6 0.2 . 1 . . . . . . . . 4786 1 1144 . 1 1 108 108 LEU N N 15 124.2 0.1 . 1 . . . . . . . . 4786 1 1145 . 1 1 109 109 ARG H H 1 9.52 0.05 . 1 . . . . . . . . 4786 1 1146 . 1 1 109 109 ARG HA H 1 5.9 0.1 . 1 . . . . . . . . 4786 1 1147 . 1 1 109 109 ARG HB2 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 1148 . 1 1 109 109 ARG HG2 H 1 1.6 0.1 . 2 . . . . . . . . 4786 1 1149 . 1 1 109 109 ARG HD2 H 1 3.2 0.1 . 2 . . . . . . . . 4786 1 1150 . 1 1 109 109 ARG C C 13 175.2 0.1 . 1 . . . . . . . . 4786 1 1151 . 1 1 109 109 ARG CA C 13 52.7 0.1 . 1 . . . . . . . . 4786 1 1152 . 1 1 109 109 ARG CB C 13 31.9 0.2 . 1 . . . . . . . . 4786 1 1153 . 1 1 109 109 ARG CG C 13 26.8 0.2 . 1 . . . . . . . . 4786 1 1154 . 1 1 109 109 ARG CD C 13 42.5 0.2 . 1 . . . . . . . . 4786 1 1155 . 1 1 109 109 ARG N N 15 129.2 0.1 . 1 . . . . . . . . 4786 1 1156 . 1 1 110 110 ASP H H 1 8.50 0.05 . 1 . . . . . . . . 4786 1 1157 . 1 1 110 110 ASP HA H 1 3.8 0.1 . 1 . . . . . . . . 4786 1 1158 . 1 1 110 110 ASP HB2 H 1 2.9 0.1 . 2 . . . . . . . . 4786 1 1159 . 1 1 110 110 ASP HB3 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 1160 . 1 1 110 110 ASP CA C 13 51.6 0.1 . 1 . . . . . . . . 4786 1 1161 . 1 1 110 110 ASP CB C 13 39.6 0.2 . 1 . . . . . . . . 4786 1 1162 . 1 1 110 110 ASP N N 15 128.1 0.1 . 1 . . . . . . . . 4786 1 1163 . 1 1 111 111 PRO HA H 1 3.8 0.1 . 1 . . . . . . . . 4786 1 1164 . 1 1 111 111 PRO HB2 H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 1165 . 1 1 111 111 PRO HB3 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 1166 . 1 1 111 111 PRO HG2 H 1 1.7 0.1 . 2 . . . . . . . . 4786 1 1167 . 1 1 111 111 PRO HG3 H 1 1.2 0.1 . 2 . . . . . . . . 4786 1 1168 . 1 1 111 111 PRO HD2 H 1 2.8 0.1 . 2 . . . . . . . . 4786 1 1169 . 1 1 111 111 PRO HD3 H 1 1.2 0.1 . 2 . . . . . . . . 4786 1 1170 . 1 1 111 111 PRO C C 13 177.1 0.1 . 1 . . . . . . . . 4786 1 1171 . 1 1 111 111 PRO CA C 13 64.4 0.1 . 1 . . . . . . . . 4786 1 1172 . 1 1 111 111 PRO CB C 13 30.2 0.2 . 1 . . . . . . . . 4786 1 1173 . 1 1 111 111 PRO CG C 13 27.4 0.2 . 1 . . . . . . . . 4786 1 1174 . 1 1 111 111 PRO CD C 13 48.7 0.2 . 1 . . . . . . . . 4786 1 1175 . 1 1 112 112 ALA H H 1 7.81 0.05 . 1 . . . . . . . . 4786 1 1176 . 1 1 112 112 ALA HA H 1 4.3 0.1 . 1 . . . . . . . . 4786 1 1177 . 1 1 112 112 ALA HB1 H 1 1.7 0.1 . 1 . . . . . . . . 4786 1 1178 . 1 1 112 112 ALA HB2 H 1 1.7 0.1 . 1 . . . . . . . . 4786 1 1179 . 1 1 112 112 ALA HB3 H 1 1.7 0.1 . 1 . . . . . . . . 4786 1 1180 . 1 1 112 112 ALA C C 13 177.3 0.1 . 1 . . . . . . . . 4786 1 1181 . 1 1 112 112 ALA CA C 13 51.8 0.1 . 1 . . . . . . . . 4786 1 1182 . 1 1 112 112 ALA CB C 13 18.6 0.2 . 1 . . . . . . . . 4786 1 1183 . 1 1 112 112 ALA N N 15 118.2 0.1 . 1 . . . . . . . . 4786 1 1184 . 1 1 113 113 GLY H H 1 7.83 0.05 . 1 . . . . . . . . 4786 1 1185 . 1 1 113 113 GLY HA2 H 1 4.4 0.1 . 1 . . . . . . . . 4786 1 1186 . 1 1 113 113 GLY HA3 H 1 3.3 0.1 . 1 . . . . . . . . 4786 1 1187 . 1 1 113 113 GLY C C 13 172.6 0.1 . 1 . . . . . . . . 4786 1 1188 . 1 1 113 113 GLY CA C 13 43.9 0.1 . 1 . . . . . . . . 4786 1 1189 . 1 1 113 113 GLY N N 15 106.4 0.1 . 1 . . . . . . . . 4786 1 1190 . 1 1 114 114 ASN H H 1 7.81 0.05 . 1 . . . . . . . . 4786 1 1191 . 1 1 114 114 ASN HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1192 . 1 1 114 114 ASN HB2 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 1193 . 1 1 114 114 ASN HB3 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 1194 . 1 1 114 114 ASN C C 13 174.8 0.1 . 1 . . . . . . . . 4786 1 1195 . 1 1 114 114 ASN CA C 13 53.8 0.1 . 1 . . . . . . . . 4786 1 1196 . 1 1 114 114 ASN CB C 13 40.8 0.2 . 1 . . . . . . . . 4786 1 1197 . 1 1 114 114 ASN N N 15 118.4 0.1 . 1 . . . . . . . . 4786 1 1198 . 1 1 115 115 CYS H H 1 8.44 0.05 . 1 . . . . . . . . 4786 1 1199 . 1 1 115 115 CYS HA H 1 5.6 0.1 . 1 . . . . . . . . 4786 1 1200 . 1 1 115 115 CYS HB2 H 1 2.8 0.1 . 2 . . . . . . . . 4786 1 1201 . 1 1 115 115 CYS HB3 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 1202 . 1 1 115 115 CYS C C 13 173.3 0.1 . 1 . . . . . . . . 4786 1 1203 . 1 1 115 115 CYS CA C 13 55.2 0.1 . 1 . . . . . . . . 4786 1 1204 . 1 1 115 115 CYS CB C 13 26.8 0.2 . 1 . . . . . . . . 4786 1 1205 . 1 1 115 115 CYS N N 15 120.8 0.1 . 1 . . . . . . . . 4786 1 1206 . 1 1 116 116 VAL H H 1 9.41 0.05 . 1 . . . . . . . . 4786 1 1207 . 1 1 116 116 VAL HA H 1 4.6 0.1 . 1 . . . . . . . . 4786 1 1208 . 1 1 116 116 VAL HB H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 1209 . 1 1 116 116 VAL HG11 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 1210 . 1 1 116 116 VAL HG12 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 1211 . 1 1 116 116 VAL HG13 H 1 1.0 0.1 . 2 . . . . . . . . 4786 1 1212 . 1 1 116 116 VAL HG21 H 1 0.3 0.1 . 2 . . . . . . . . 4786 1 1213 . 1 1 116 116 VAL HG22 H 1 0.3 0.1 . 2 . . . . . . . . 4786 1 1214 . 1 1 116 116 VAL HG23 H 1 0.3 0.1 . 2 . . . . . . . . 4786 1 1215 . 1 1 116 116 VAL C C 13 175.0 0.1 . 1 . . . . . . . . 4786 1 1216 . 1 1 116 116 VAL CA C 13 59.7 0.1 . 1 . . . . . . . . 4786 1 1217 . 1 1 116 116 VAL CB C 13 32.4 0.2 . 1 . . . . . . . . 4786 1 1218 . 1 1 116 116 VAL CG1 C 13 21.3 0.2 . 1 . . . . . . . . 4786 1 1219 . 1 1 116 116 VAL CG2 C 13 22.2 0.2 . 1 . . . . . . . . 4786 1 1220 . 1 1 116 116 VAL N N 15 128.4 0.1 . 1 . . . . . . . . 4786 1 1221 . 1 1 117 117 HIS H H 1 8.61 0.05 . 1 . . . . . . . . 4786 1 1222 . 1 1 117 117 HIS HA H 1 4.4 0.1 . 1 . . . . . . . . 4786 1 1223 . 1 1 117 117 HIS HB2 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 1224 . 1 1 117 117 HIS C C 13 172.0 0.1 . 1 . . . . . . . . 4786 1 1225 . 1 1 117 117 HIS CA C 13 53.2 0.1 . 1 . . . . . . . . 4786 1 1226 . 1 1 117 117 HIS CB C 13 27.3 0.2 . 1 . . . . . . . . 4786 1 1227 . 1 1 117 117 HIS N N 15 126.1 0.1 . 1 . . . . . . . . 4786 1 1228 . 1 1 118 118 PHE H H 1 8.91 0.05 . 1 . . . . . . . . 4786 1 1229 . 1 1 118 118 PHE HA H 1 4.6 0.1 . 1 . . . . . . . . 4786 1 1230 . 1 1 118 118 PHE HB2 H 1 1.4 0.1 . 2 . . . . . . . . 4786 1 1231 . 1 1 118 118 PHE HB3 H 1 2.1 0.1 . 2 . . . . . . . . 4786 1 1232 . 1 1 118 118 PHE C C 13 173.2 0.1 . 1 . . . . . . . . 4786 1 1233 . 1 1 118 118 PHE CA C 13 55.8 0.1 . 1 . . . . . . . . 4786 1 1234 . 1 1 118 118 PHE CB C 13 39.1 0.2 . 1 . . . . . . . . 4786 1 1235 . 1 1 118 118 PHE N N 15 123.3 0.1 . 1 . . . . . . . . 4786 1 1236 . 1 1 119 119 VAL H H 1 8.96 0.05 . 1 . . . . . . . . 4786 1 1237 . 1 1 119 119 VAL HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 1238 . 1 1 119 119 VAL HB H 1 1.9 0.1 . 2 . . . . . . . . 4786 1 1239 . 1 1 119 119 VAL C C 13 175.3 0.1 . 1 . . . . . . . . 4786 1 1240 . 1 1 119 119 VAL CA C 13 57.8 0.1 . 1 . . . . . . . . 4786 1 1241 . 1 1 119 119 VAL CB C 13 33.9 0.2 . 1 . . . . . . . . 4786 1 1242 . 1 1 119 119 VAL N N 15 122.2 0.1 . 1 . . . . . . . . 4786 1 1243 . 1 1 120 120 ALA H H 1 8.81 0.05 . 1 . . . . . . . . 4786 1 1244 . 1 1 120 120 ALA HA H 1 4.9 0.1 . 1 . . . . . . . . 4786 1 1245 . 1 1 120 120 ALA HB1 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 1246 . 1 1 120 120 ALA HB2 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 1247 . 1 1 120 120 ALA HB3 H 1 1.6 0.1 . 1 . . . . . . . . 4786 1 1248 . 1 1 120 120 ALA C C 13 178.6 0.1 . 1 . . . . . . . . 4786 1 1249 . 1 1 120 120 ALA CA C 13 51.8 0.1 . 1 . . . . . . . . 4786 1 1250 . 1 1 120 120 ALA CB C 13 19.0 0.2 . 1 . . . . . . . . 4786 1 1251 . 1 1 120 120 ALA N N 15 128.0 0.1 . 1 . . . . . . . . 4786 1 1252 . 1 1 121 121 GLU H H 1 9.01 0.05 . 1 . . . . . . . . 4786 1 1253 . 1 1 121 121 GLU HA H 1 4.7 0.1 . 1 . . . . . . . . 4786 1 1254 . 1 1 121 121 GLU HB2 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 1255 . 1 1 121 121 GLU HB3 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 1256 . 1 1 121 121 GLU HG2 H 1 2.5 0.1 . 2 . . . . . . . . 4786 1 1257 . 1 1 121 121 GLU HG3 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 1258 . 1 1 121 121 GLU C C 13 177.0 0.1 . 1 . . . . . . . . 4786 1 1259 . 1 1 121 121 GLU CA C 13 56.1 0.1 . 1 . . . . . . . . 4786 1 1260 . 1 1 121 121 GLU CB C 13 30.3 0.2 . 1 . . . . . . . . 4786 1 1261 . 1 1 121 121 GLU CG C 13 35.8 0.2 . 1 . . . . . . . . 4786 1 1262 . 1 1 121 121 GLU N N 15 124.9 0.1 . 1 . . . . . . . . 4786 1 1263 . 1 1 122 122 GLU H H 1 8.90 0.05 . 1 . . . . . . . . 4786 1 1264 . 1 1 122 122 GLU HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1265 . 1 1 122 122 GLU HB2 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 1266 . 1 1 122 122 GLU HB3 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 1267 . 1 1 122 122 GLU HG2 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 1268 . 1 1 122 122 GLU C C 13 176.3 0.1 . 1 . . . . . . . . 4786 1 1269 . 1 1 122 122 GLU CA C 13 55.9 0.1 . 1 . . . . . . . . 4786 1 1270 . 1 1 122 122 GLU CB C 13 29.8 0.2 . 1 . . . . . . . . 4786 1 1271 . 1 1 122 122 GLU CG C 13 35.0 0.2 . 1 . . . . . . . . 4786 1 1272 . 1 1 122 122 GLU N N 15 124.5 0.1 . 1 . . . . . . . . 4786 1 1273 . 1 1 123 123 GLN H H 1 8.45 0.05 . 1 . . . . . . . . 4786 1 1274 . 1 1 123 123 GLN HA H 1 4.5 0.1 . 1 . . . . . . . . 4786 1 1275 . 1 1 123 123 GLN HB2 H 1 2.2 0.1 . 2 . . . . . . . . 4786 1 1276 . 1 1 123 123 GLN HB3 H 1 2.0 0.1 . 2 . . . . . . . . 4786 1 1277 . 1 1 123 123 GLN HG2 H 1 2.4 0.1 . 2 . . . . . . . . 4786 1 1278 . 1 1 123 123 GLN C C 13 174.8 0.1 . 1 . . . . . . . . 4786 1 1279 . 1 1 123 123 GLN CA C 13 55.0 0.1 . 1 . . . . . . . . 4786 1 1280 . 1 1 123 123 GLN CB C 13 29.8 0.2 . 1 . . . . . . . . 4786 1 1281 . 1 1 123 123 GLN CG C 13 33.3 0.2 . 1 . . . . . . . . 4786 1 1282 . 1 1 123 123 GLN N N 15 121.5 0.1 . 1 . . . . . . . . 4786 1 1283 . 1 1 124 124 ASP H H 1 8.05 0.05 . 1 . . . . . . . . 4786 1 1284 . 1 1 124 124 ASP HA H 1 4.4 0.1 . 1 . . . . . . . . 4786 1 1285 . 1 1 124 124 ASP HB2 H 1 2.7 0.1 . 2 . . . . . . . . 4786 1 1286 . 1 1 124 124 ASP HB3 H 1 2.6 0.1 . 2 . . . . . . . . 4786 1 1287 . 1 1 124 124 ASP CA C 13 55.0 0.1 . 1 . . . . . . . . 4786 1 1288 . 1 1 124 124 ASP CB C 13 41.2 0.2 . 1 . . . . . . . . 4786 1 1289 . 1 1 124 124 ASP N N 15 127.7 0.1 . 1 . . . . . . . . 4786 1 stop_ save_