data_34618 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34618 _Entry.Title ; Solution structure of oxidized cytochrome c552 from Thioalkalivibrio paradoxus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-17 _Entry.Accession_date 2021-04-17 _Entry.Last_release_date 2021-04-27 _Entry.Original_release_date 2021-04-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 V. Britikov V. V. . . 34618 2 E. Britikova E. V. . . 34618 3 D. Altukhov D. A. . . 34618 4 V. Timofeev V. I. . . 34618 5 N. Dergousova N. I. . . 34618 6 T. Rakitina T. V. . . 34618 7 T. Tikhonova T. V. . . 34618 8 S. Usanov S. A. . . 34618 9 V. Popov V. O. . . 34618 10 E. Bocharov E. V. . . 34618 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ELECTRON TRANSPORT' . 34618 'class I cytochrome c' . 34618 'cytochrome c552' . 34618 hemeprotein . 34618 periplasmic . 34618 'thiocyanate dehydrogenase electron acceptor' . 34618 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34618 spectral_peak_list 1 34618 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 451 34618 '15N chemical shifts' 121 34618 '1H chemical shifts' 740 34618 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 2 . . 2022-10-27 2021-04-17 update BMRB 'update entry citation' 34618 1 . . 2021-05-03 2021-04-17 original author 'original release' 34618 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7O9U 'BMRB Entry Tracking System' 34618 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34618 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36077365 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Unusual Cytochrome c 552 from Thioalkalivibrio paradoxus: Solution NMR Structure and Interaction with Thiocyanate Dehydrogenase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 23 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _Citation.Journal_CSD 0353 _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 9969 _Citation.Page_last 9969 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Vladimir Britikov V. V. . . 34618 1 2 Eduard Bocharov E. V. . . 34618 1 3 Elena Britikova E. V. . . 34618 1 4 Natalia Dergousova N. I. . . 34618 1 5 Olga Kulikova O. G. . . 34618 1 6 Anastasia Solovieva A. Y. . . 34618 1 7 Nikolai Shipkov N. S. . . 34618 1 8 Larisa Varfolomeeva L. A. . . 34618 1 9 Tamara Tikhonova T. V. . . 34618 1 10 Vladimir Timofeev V. I. . . 34618 1 11 Eleonora Shtykova E. V. . . 34618 1 12 Dmitry Altukhov D. A. . . 34618 1 13 Sergey Usanov S. A. . . 34618 1 14 Alexander Arseniev A. S. . . 34618 1 15 Tatiana Rakitina T. V. . . 34618 1 16 Vladimir Popov V. O. . . 34618 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34618 _Assembly.ID 1 _Assembly.Name 'Cytochrome c552' _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 yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'The system is paramagnetic, due to presence of HEME C iron atom in 3+ oxidized state).' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34618 1 2 unit_2 2 $entity_HEC B A no . . . . . . 34618 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 55 55 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . . . 34618 1 2 covalent single . 1 . 1 CYS 58 58 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . . . 34618 1 3 coordination single . 1 . 1 HIS 59 59 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . . . 34618 1 4 coordination single . 1 . 1 MET 103 103 SD . 2 . 2 HEC 1 1 FE . . . . . . . . . . . . 34618 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34618 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDIGINSDPHPPHHHDHHGH GSGWEVPEAEIHRENPIPPD ARSLDQGGVLYAEHCVRCHG ETLRGDGPDAHDLDPPVADL VEHAPHHSDGDLAYRVRIGR GPMPGFGDALDERDIWDLVN FMRDRAQGAALAGTNGHSPD HAAGDHHHGDHHH ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16737.066 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34618 1 2 . ASP . 34618 1 3 . ILE . 34618 1 4 . GLY . 34618 1 5 . ILE . 34618 1 6 . ASN . 34618 1 7 . SER . 34618 1 8 . ASP . 34618 1 9 . PRO . 34618 1 10 . HIS . 34618 1 11 . PRO . 34618 1 12 . PRO . 34618 1 13 . HIS . 34618 1 14 . HIS . 34618 1 15 . HIS . 34618 1 16 . ASP . 34618 1 17 . HIS . 34618 1 18 . HIS . 34618 1 19 . GLY . 34618 1 20 . HIS . 34618 1 21 . GLY . 34618 1 22 . SER . 34618 1 23 . GLY . 34618 1 24 . TRP . 34618 1 25 . GLU . 34618 1 26 . VAL . 34618 1 27 . PRO . 34618 1 28 . GLU . 34618 1 29 . ALA . 34618 1 30 . GLU . 34618 1 31 . ILE . 34618 1 32 . HIS . 34618 1 33 . ARG . 34618 1 34 . GLU . 34618 1 35 . ASN . 34618 1 36 . PRO . 34618 1 37 . ILE . 34618 1 38 . PRO . 34618 1 39 . PRO . 34618 1 40 . ASP . 34618 1 41 . ALA . 34618 1 42 . ARG . 34618 1 43 . SER . 34618 1 44 . LEU . 34618 1 45 . ASP . 34618 1 46 . GLN . 34618 1 47 . GLY . 34618 1 48 . GLY . 34618 1 49 . VAL . 34618 1 50 . LEU . 34618 1 51 . TYR . 34618 1 52 . ALA . 34618 1 53 . GLU . 34618 1 54 . HIS . 34618 1 55 . CYS . 34618 1 56 . VAL . 34618 1 57 . ARG . 34618 1 58 . CYS . 34618 1 59 . HIS . 34618 1 60 . GLY . 34618 1 61 . GLU . 34618 1 62 . THR . 34618 1 63 . LEU . 34618 1 64 . ARG . 34618 1 65 . GLY . 34618 1 66 . ASP . 34618 1 67 . GLY . 34618 1 68 . PRO . 34618 1 69 . ASP . 34618 1 70 . ALA . 34618 1 71 . HIS . 34618 1 72 . ASP . 34618 1 73 . LEU . 34618 1 74 . ASP . 34618 1 75 . PRO . 34618 1 76 . PRO . 34618 1 77 . VAL . 34618 1 78 . ALA . 34618 1 79 . ASP . 34618 1 80 . LEU . 34618 1 81 . VAL . 34618 1 82 . GLU . 34618 1 83 . HIS . 34618 1 84 . ALA . 34618 1 85 . PRO . 34618 1 86 . HIS . 34618 1 87 . HIS . 34618 1 88 . SER . 34618 1 89 . ASP . 34618 1 90 . GLY . 34618 1 91 . ASP . 34618 1 92 . LEU . 34618 1 93 . ALA . 34618 1 94 . TYR . 34618 1 95 . ARG . 34618 1 96 . VAL . 34618 1 97 . ARG . 34618 1 98 . ILE . 34618 1 99 . GLY . 34618 1 100 . ARG . 34618 1 101 . GLY . 34618 1 102 . PRO . 34618 1 103 . MET . 34618 1 104 . PRO . 34618 1 105 . GLY . 34618 1 106 . PHE . 34618 1 107 . GLY . 34618 1 108 . ASP . 34618 1 109 . ALA . 34618 1 110 . LEU . 34618 1 111 . ASP . 34618 1 112 . GLU . 34618 1 113 . ARG . 34618 1 114 . ASP . 34618 1 115 . ILE . 34618 1 116 . TRP . 34618 1 117 . ASP . 34618 1 118 . LEU . 34618 1 119 . VAL . 34618 1 120 . ASN . 34618 1 121 . PHE . 34618 1 122 . MET . 34618 1 123 . ARG . 34618 1 124 . ASP . 34618 1 125 . ARG . 34618 1 126 . ALA . 34618 1 127 . GLN . 34618 1 128 . GLY . 34618 1 129 . ALA . 34618 1 130 . ALA . 34618 1 131 . LEU . 34618 1 132 . ALA . 34618 1 133 . GLY . 34618 1 134 . THR . 34618 1 135 . ASN . 34618 1 136 . GLY . 34618 1 137 . HIS . 34618 1 138 . SER . 34618 1 139 . PRO . 34618 1 140 . ASP . 34618 1 141 . HIS . 34618 1 142 . ALA . 34618 1 143 . ALA . 34618 1 144 . GLY . 34618 1 145 . ASP . 34618 1 146 . HIS . 34618 1 147 . HIS . 34618 1 148 . HIS . 34618 1 149 . GLY . 34618 1 150 . ASP . 34618 1 151 . HIS . 34618 1 152 . HIS . 34618 1 153 . HIS . 34618 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 34618 1 . ASP 2 2 34618 1 . ILE 3 3 34618 1 . GLY 4 4 34618 1 . ILE 5 5 34618 1 . ASN 6 6 34618 1 . SER 7 7 34618 1 . ASP 8 8 34618 1 . PRO 9 9 34618 1 . HIS 10 10 34618 1 . PRO 11 11 34618 1 . PRO 12 12 34618 1 . HIS 13 13 34618 1 . HIS 14 14 34618 1 . HIS 15 15 34618 1 . ASP 16 16 34618 1 . HIS 17 17 34618 1 . HIS 18 18 34618 1 . GLY 19 19 34618 1 . HIS 20 20 34618 1 . GLY 21 21 34618 1 . SER 22 22 34618 1 . GLY 23 23 34618 1 . TRP 24 24 34618 1 . GLU 25 25 34618 1 . VAL 26 26 34618 1 . PRO 27 27 34618 1 . GLU 28 28 34618 1 . ALA 29 29 34618 1 . GLU 30 30 34618 1 . ILE 31 31 34618 1 . HIS 32 32 34618 1 . ARG 33 33 34618 1 . GLU 34 34 34618 1 . ASN 35 35 34618 1 . PRO 36 36 34618 1 . ILE 37 37 34618 1 . PRO 38 38 34618 1 . PRO 39 39 34618 1 . ASP 40 40 34618 1 . ALA 41 41 34618 1 . ARG 42 42 34618 1 . SER 43 43 34618 1 . LEU 44 44 34618 1 . ASP 45 45 34618 1 . GLN 46 46 34618 1 . GLY 47 47 34618 1 . GLY 48 48 34618 1 . VAL 49 49 34618 1 . LEU 50 50 34618 1 . TYR 51 51 34618 1 . ALA 52 52 34618 1 . GLU 53 53 34618 1 . HIS 54 54 34618 1 . CYS 55 55 34618 1 . VAL 56 56 34618 1 . ARG 57 57 34618 1 . CYS 58 58 34618 1 . HIS 59 59 34618 1 . GLY 60 60 34618 1 . GLU 61 61 34618 1 . THR 62 62 34618 1 . LEU 63 63 34618 1 . ARG 64 64 34618 1 . GLY 65 65 34618 1 . ASP 66 66 34618 1 . GLY 67 67 34618 1 . PRO 68 68 34618 1 . ASP 69 69 34618 1 . ALA 70 70 34618 1 . HIS 71 71 34618 1 . ASP 72 72 34618 1 . LEU 73 73 34618 1 . ASP 74 74 34618 1 . PRO 75 75 34618 1 . PRO 76 76 34618 1 . VAL 77 77 34618 1 . ALA 78 78 34618 1 . ASP 79 79 34618 1 . LEU 80 80 34618 1 . VAL 81 81 34618 1 . GLU 82 82 34618 1 . HIS 83 83 34618 1 . ALA 84 84 34618 1 . PRO 85 85 34618 1 . HIS 86 86 34618 1 . HIS 87 87 34618 1 . SER 88 88 34618 1 . ASP 89 89 34618 1 . GLY 90 90 34618 1 . ASP 91 91 34618 1 . LEU 92 92 34618 1 . ALA 93 93 34618 1 . TYR 94 94 34618 1 . ARG 95 95 34618 1 . VAL 96 96 34618 1 . ARG 97 97 34618 1 . ILE 98 98 34618 1 . GLY 99 99 34618 1 . ARG 100 100 34618 1 . GLY 101 101 34618 1 . PRO 102 102 34618 1 . MET 103 103 34618 1 . PRO 104 104 34618 1 . GLY 105 105 34618 1 . PHE 106 106 34618 1 . GLY 107 107 34618 1 . ASP 108 108 34618 1 . ALA 109 109 34618 1 . LEU 110 110 34618 1 . ASP 111 111 34618 1 . GLU 112 112 34618 1 . ARG 113 113 34618 1 . ASP 114 114 34618 1 . ILE 115 115 34618 1 . TRP 116 116 34618 1 . ASP 117 117 34618 1 . LEU 118 118 34618 1 . VAL 119 119 34618 1 . ASN 120 120 34618 1 . PHE 121 121 34618 1 . MET 122 122 34618 1 . ARG 123 123 34618 1 . ASP 124 124 34618 1 . ARG 125 125 34618 1 . ALA 126 126 34618 1 . GLN 127 127 34618 1 . GLY 128 128 34618 1 . ALA 129 129 34618 1 . ALA 130 130 34618 1 . LEU 131 131 34618 1 . ALA 132 132 34618 1 . GLY 133 133 34618 1 . THR 134 134 34618 1 . ASN 135 135 34618 1 . GLY 136 136 34618 1 . HIS 137 137 34618 1 . SER 138 138 34618 1 . PRO 139 139 34618 1 . ASP 140 140 34618 1 . HIS 141 141 34618 1 . ALA 142 142 34618 1 . ALA 143 143 34618 1 . GLY 144 144 34618 1 . ASP 145 145 34618 1 . HIS 146 146 34618 1 . HIS 147 147 34618 1 . HIS 148 148 34618 1 . GLY 149 149 34618 1 . ASP 150 150 34618 1 . HIS 151 151 34618 1 . HIS 152 152 34618 1 . HIS 153 153 34618 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 34618 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name entity_HEC _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 618.503 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEME C' BMRB 34618 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 34618 2 HEC 'Three letter code' 34618 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEC $chem_comp_HEC 34618 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34618 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 713585 organism . 'Thioalkalivibrio paradoxus ARh 1' 'Thioalkalivibrio paradoxus ARh 1' . . Bacteria . Thioalkalivibrio paradoxus . . . . . . . . . . . WP_006748979.1 . 34618 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 34618 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34618 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 34618 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 34618 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34618 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 34618 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 34618 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 34618 HEC ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; InChI InChI 1.03 34618 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 34618 HEC 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 ; {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron ; 'SYSTEMATIC NAME' ACDLabs 10.04 34618 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE FE FE FE . FE . . N 0 . . . 0 N N . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 34618 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 N N . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 34618 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 N N . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 34618 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 N N . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 34618 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 N N . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 34618 HEC NA NA NA 'N A' . N . . N 0 . . . 1 Y N . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 34618 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 Y N . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 34618 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 Y N . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 34618 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 Y N . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 34618 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 34618 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 N N . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 34618 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 N N . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 34618 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 N N . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 34618 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 N N . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 34618 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 34618 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 34618 HEC NB NB NB 'N B' . N . . N 0 . . . 1 Y N . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 34618 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 Y N . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 34618 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 Y N . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 34618 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 Y N . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 34618 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 Y N . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 34618 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 N N . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 34618 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 N N . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 34618 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 N N . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 34618 HEC NC NC NC 'N C' . N . . N 0 . . . 1 Y N . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 34618 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 Y N . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 34618 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 Y N . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 34618 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 Y N . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 34618 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 Y N . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 34618 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 N N . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 34618 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 N N . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 34618 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 N N . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 34618 HEC ND ND ND 'N D' . N . . N 0 . . . 1 Y N . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 34618 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 Y N . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 34618 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 Y N . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 34618 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 Y N . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 34618 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 Y N . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 34618 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 N N . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 34618 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 N N . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 34618 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 N N . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 34618 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 N N . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 34618 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 N N . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 34618 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 N N . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 34618 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 N N . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 34618 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 N N . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 34618 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 N N . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 34618 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 N N . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 34618 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 N N . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 34618 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 N N . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 34618 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 N N . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 34618 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 N N . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 34618 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 N N . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 34618 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 N N . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 34618 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 N N . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 34618 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 34618 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 N N . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 34618 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 N N . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 34618 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 N N . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 34618 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 N N . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 34618 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 N N . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 34618 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 N N . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 34618 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 N N . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 34618 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 N N . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 34618 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 N N . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 34618 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 N N . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 34618 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 N N . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 34618 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 N N . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 34618 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 N N . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 34618 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 N N . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 34618 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 N N . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 34618 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 N N . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 34618 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 N N . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 34618 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 N N . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 34618 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 N N . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 34618 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 N N . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 34618 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 N N . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 34618 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 N N . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 34618 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA N N 1 . 34618 HEC 2 . SING FE NB N N 2 . 34618 HEC 3 . SING FE NC N N 3 . 34618 HEC 4 . SING FE ND N N 4 . 34618 HEC 5 . DOUB CHA C1A N N 5 . 34618 HEC 6 . SING CHA C4D N N 6 . 34618 HEC 7 . SING CHA HHA N N 7 . 34618 HEC 8 . DOUB CHB C4A N N 8 . 34618 HEC 9 . SING CHB C1B N N 9 . 34618 HEC 10 . SING CHB HHB N N 10 . 34618 HEC 11 . DOUB CHC C4B N N 11 . 34618 HEC 12 . SING CHC C1C N N 12 . 34618 HEC 13 . SING CHC HHC N N 13 . 34618 HEC 14 . DOUB CHD C4C N N 14 . 34618 HEC 15 . SING CHD C1D N N 15 . 34618 HEC 16 . SING CHD HHD N N 16 . 34618 HEC 17 . SING NA C1A Y N 17 . 34618 HEC 18 . SING NA C4A Y N 18 . 34618 HEC 19 . SING C1A C2A Y N 19 . 34618 HEC 20 . DOUB C2A C3A Y N 20 . 34618 HEC 21 . SING C2A CAA N N 21 . 34618 HEC 22 . SING C3A C4A Y N 22 . 34618 HEC 23 . SING C3A CMA N N 23 . 34618 HEC 24 . SING CMA HMA1 N N 24 . 34618 HEC 25 . SING CMA HMA2 N N 25 . 34618 HEC 26 . SING CMA HMA3 N N 26 . 34618 HEC 27 . SING CAA CBA N N 27 . 34618 HEC 28 . SING CAA HAA1 N N 28 . 34618 HEC 29 . SING CAA HAA2 N N 29 . 34618 HEC 30 . SING CBA CGA N N 30 . 34618 HEC 31 . SING CBA HBA1 N N 31 . 34618 HEC 32 . SING CBA HBA2 N N 32 . 34618 HEC 33 . DOUB CGA O1A N N 33 . 34618 HEC 34 . SING CGA O2A N N 34 . 34618 HEC 35 . SING O2A H2A N N 35 . 34618 HEC 36 . SING NB C1B Y N 36 . 34618 HEC 37 . SING NB C4B Y N 37 . 34618 HEC 38 . DOUB C1B C2B Y N 38 . 34618 HEC 39 . SING C2B C3B Y N 39 . 34618 HEC 40 . SING C2B CMB N N 40 . 34618 HEC 41 . SING C3B C4B Y N 41 . 34618 HEC 42 . DOUB C3B CAB N E 42 . 34618 HEC 43 . SING CMB HMB1 N N 43 . 34618 HEC 44 . SING CMB HMB2 N N 44 . 34618 HEC 45 . SING CMB HMB3 N N 45 . 34618 HEC 46 . SING CAB CBB N N 46 . 34618 HEC 47 . SING CAB HAB N N 47 . 34618 HEC 48 . SING CBB HBB1 N N 48 . 34618 HEC 49 . SING CBB HBB2 N N 49 . 34618 HEC 50 . SING CBB HBB3 N N 50 . 34618 HEC 51 . SING NC C1C Y N 51 . 34618 HEC 52 . SING NC C4C Y N 52 . 34618 HEC 53 . DOUB C1C C2C Y N 53 . 34618 HEC 54 . SING C2C C3C Y N 54 . 34618 HEC 55 . SING C2C CMC N N 55 . 34618 HEC 56 . SING C3C C4C Y N 56 . 34618 HEC 57 . DOUB C3C CAC N E 57 . 34618 HEC 58 . SING CMC HMC1 N N 58 . 34618 HEC 59 . SING CMC HMC2 N N 59 . 34618 HEC 60 . SING CMC HMC3 N N 60 . 34618 HEC 61 . SING CAC CBC N N 61 . 34618 HEC 62 . SING CAC HAC N N 62 . 34618 HEC 63 . SING CBC HBC1 N N 63 . 34618 HEC 64 . SING CBC HBC2 N N 64 . 34618 HEC 65 . SING CBC HBC3 N N 65 . 34618 HEC 66 . SING ND C1D Y N 66 . 34618 HEC 67 . SING ND C4D Y N 67 . 34618 HEC 68 . DOUB C1D C2D Y N 68 . 34618 HEC 69 . SING C2D C3D Y N 69 . 34618 HEC 70 . SING C2D CMD N N 70 . 34618 HEC 71 . DOUB C3D C4D Y N 71 . 34618 HEC 72 . SING C3D CAD N N 72 . 34618 HEC 73 . SING CMD HMD1 N N 73 . 34618 HEC 74 . SING CMD HMD2 N N 74 . 34618 HEC 75 . SING CMD HMD3 N N 75 . 34618 HEC 76 . SING CAD CBD N N 76 . 34618 HEC 77 . SING CAD HAD1 N N 77 . 34618 HEC 78 . SING CAD HAD2 N N 78 . 34618 HEC 79 . SING CBD CGD N N 79 . 34618 HEC 80 . SING CBD HBD1 N N 80 . 34618 HEC 81 . SING CBD HBD2 N N 81 . 34618 HEC 82 . DOUB CGD O1D N N 82 . 34618 HEC 83 . SING CGD O2D N N 83 . 34618 HEC 84 . SING O2D H2D N N 84 . 34618 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34618 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-100% 13C; U-100% 15N] Cytochrome c552, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cytochrome c552' '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34618 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 34618 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34618 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM Cytochrome c552, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cytochrome c552' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34618 2 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 34618 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34618 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34618 1 pH 7.0 . pH 34618 1 pressure 1 . atm 34618 1 temperature 303 . K 34618 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34618 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34618 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34618 1 processing . 34618 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34618 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34618 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34618 2 'peak picking' . 34618 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34618 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34618 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34618 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34618 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34618 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34618 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34618 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34618 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34618 5 stop_ 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 34618 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34618 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34618 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Bruker 'AVANCE III' . 600 . . . 34618 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 34618 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 34618 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 7 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 8 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 9 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 10 '3D HCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 11 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 13 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 14 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 15 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 16 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34618 1 17 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 18 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34618 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34618 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . 34618 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34618 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 34618 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34618 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34618 1 2 '2D 1H-13C HSQC aliphatic' . . . 34618 1 3 '2D 1H-13C HSQC aromatic' . . . 34618 1 4 '3D 1H-15N NOESY' . . . 34618 1 5 '3D 1H-15N TOCSY' . . . 34618 1 6 '3D 1H-13C NOESY aliphatic' . . . 34618 1 7 '3D HNCA' . . . 34618 1 8 '3D HN(CO)CA' . . . 34618 1 9 '3D HNCO' . . . 34618 1 10 '3D HCACO' . . . 34618 1 11 '3D HNHA' . . . 34618 1 12 '3D HCCH-TOCSY' . . . 34618 1 13 '3D HNCACB' . . . 34618 1 14 '3D HBHA(CO)NH' . . . 34618 1 15 '3D H(CCO)NH' . . . 34618 1 16 '3D 1H-15N NOESY' . . . 34618 1 17 '2D 1H-1H NOESY' . . . 34618 1 18 '2D 1H-1H TOCSY' . . . 34618 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 2 2 ASP HA H 1 4.545 0.001 . 1 . . . . A 2 ASP HA . 34618 1 2 . 1 . 1 2 2 ASP HB2 H 1 2.576 0.001 . 2 . . . . A 2 ASP HB2 . 34618 1 3 . 1 . 1 2 2 ASP HB3 H 1 2.725 0.001 . 2 . . . . A 2 ASP HB3 . 34618 1 4 . 1 . 1 2 2 ASP CA C 13 54.449 0.001 . 1 . . . . A 2 ASP CA . 34618 1 5 . 1 . 1 2 2 ASP CB C 13 41.519 0.002 . 1 . . . . A 2 ASP CB . 34618 1 6 . 1 . 1 3 3 ILE H H 1 8.256 0.004 . 1 . . . . A 3 ILE H . 34618 1 7 . 1 . 1 3 3 ILE HA H 1 4.201 0.006 . 1 . . . . A 3 ILE HA . 34618 1 8 . 1 . 1 3 3 ILE HB H 1 1.921 0.001 . 1 . . . . A 3 ILE HB . 34618 1 9 . 1 . 1 3 3 ILE HG12 H 1 1.211 0.001 . 2 . . . . A 3 ILE HG12 . 34618 1 10 . 1 . 1 3 3 ILE HG13 H 1 1.475 0.001 . 2 . . . . A 3 ILE HG13 . 34618 1 11 . 1 . 1 3 3 ILE HG21 H 1 0.935 0.001 . 1 . . . . A 3 ILE HG21 . 34618 1 12 . 1 . 1 3 3 ILE HG22 H 1 0.935 0.001 . 1 . . . . A 3 ILE HG22 . 34618 1 13 . 1 . 1 3 3 ILE HG23 H 1 0.935 0.001 . 1 . . . . A 3 ILE HG23 . 34618 1 14 . 1 . 1 3 3 ILE HD11 H 1 0.883 0.001 . 1 . . . . A 3 ILE HD11 . 34618 1 15 . 1 . 1 3 3 ILE HD12 H 1 0.883 0.001 . 1 . . . . A 3 ILE HD12 . 34618 1 16 . 1 . 1 3 3 ILE HD13 H 1 0.883 0.001 . 1 . . . . A 3 ILE HD13 . 34618 1 17 . 1 . 1 3 3 ILE C C 13 176.045 0.001 . 1 . . . . A 3 ILE C . 34618 1 18 . 1 . 1 3 3 ILE CA C 13 61.380 0.001 . 1 . . . . A 3 ILE CA . 34618 1 19 . 1 . 1 3 3 ILE CB C 13 38.954 0.001 . 1 . . . . A 3 ILE CB . 34618 1 20 . 1 . 1 3 3 ILE CG1 C 13 27.261 0.003 . 1 . . . . A 3 ILE CG1 . 34618 1 21 . 1 . 1 3 3 ILE CG2 C 13 17.700 0.001 . 1 . . . . A 3 ILE CG2 . 34618 1 22 . 1 . 1 3 3 ILE CD1 C 13 13.189 0.001 . 1 . . . . A 3 ILE CD1 . 34618 1 23 . 1 . 1 3 3 ILE N N 15 121.004 0.008 . 1 . . . . A 3 ILE N . 34618 1 24 . 1 . 1 4 4 GLY H H 1 8.488 0.001 . 1 . . . . A 4 GLY H . 34618 1 25 . 1 . 1 4 4 GLY HA2 H 1 3.957 0.001 . 2 . . . . A 4 GLY HA2 . 34618 1 26 . 1 . 1 4 4 GLY HA3 H 1 3.957 0.001 . 2 . . . . A 4 GLY HA3 . 34618 1 27 . 1 . 1 4 4 GLY C C 13 176.791 0.001 . 1 . . . . A 4 GLY C . 34618 1 28 . 1 . 1 4 4 GLY CA C 13 45.466 0.001 . 1 . . . . A 4 GLY CA . 34618 1 29 . 1 . 1 4 4 GLY N N 15 112.335 0.017 . 1 . . . . A 4 GLY N . 34618 1 30 . 1 . 1 5 5 ILE H H 1 7.938 0.001 . 1 . . . . A 5 ILE H . 34618 1 31 . 1 . 1 5 5 ILE HA H 1 4.243 0.001 . 1 . . . . A 5 ILE HA . 34618 1 32 . 1 . 1 5 5 ILE HB H 1 1.879 0.001 . 1 . . . . A 5 ILE HB . 34618 1 33 . 1 . 1 5 5 ILE HG12 H 1 1.175 0.001 . 2 . . . . A 5 ILE HG12 . 34618 1 34 . 1 . 1 5 5 ILE HG13 H 1 1.438 0.001 . 2 . . . . A 5 ILE HG13 . 34618 1 35 . 1 . 1 5 5 ILE HG21 H 1 0.909 0.001 . 1 . . . . A 5 ILE HG21 . 34618 1 36 . 1 . 1 5 5 ILE HG22 H 1 0.909 0.001 . 1 . . . . A 5 ILE HG22 . 34618 1 37 . 1 . 1 5 5 ILE HG23 H 1 0.909 0.001 . 1 . . . . A 5 ILE HG23 . 34618 1 38 . 1 . 1 5 5 ILE HD11 H 1 0.867 0.001 . 1 . . . . A 5 ILE HD11 . 34618 1 39 . 1 . 1 5 5 ILE HD12 H 1 0.867 0.001 . 1 . . . . A 5 ILE HD12 . 34618 1 40 . 1 . 1 5 5 ILE HD13 H 1 0.867 0.001 . 1 . . . . A 5 ILE HD13 . 34618 1 41 . 1 . 1 5 5 ILE C C 13 174.232 0.001 . 1 . . . . A 5 ILE C . 34618 1 42 . 1 . 1 5 5 ILE CA C 13 61.114 0.001 . 1 . . . . A 5 ILE CA . 34618 1 43 . 1 . 1 5 5 ILE CB C 13 38.953 0.001 . 1 . . . . A 5 ILE CB . 34618 1 44 . 1 . 1 5 5 ILE CG1 C 13 27.266 0.001 . 1 . . . . A 5 ILE CG1 . 34618 1 45 . 1 . 1 5 5 ILE CG2 C 13 17.558 0.001 . 1 . . . . A 5 ILE CG2 . 34618 1 46 . 1 . 1 5 5 ILE CD1 C 13 13.189 0.001 . 1 . . . . A 5 ILE CD1 . 34618 1 47 . 1 . 1 5 5 ILE N N 15 119.525 0.010 . 1 . . . . A 5 ILE N . 34618 1 48 . 1 . 1 6 6 ASN H H 1 8.039 0.002 . 1 . . . . A 6 ASN H . 34618 1 49 . 1 . 1 6 6 ASN HA H 1 4.489 0.008 . 1 . . . . A 6 ASN HA . 34618 1 50 . 1 . 1 6 6 ASN HB2 H 1 2.768 0.001 . 2 . . . . A 6 ASN HB2 . 34618 1 51 . 1 . 1 6 6 ASN HB3 H 1 2.768 0.001 . 2 . . . . A 6 ASN HB3 . 34618 1 52 . 1 . 1 6 6 ASN HD21 H 1 7.515 0.001 . 1 . . . . A 6 ASN HD21 . 34618 1 53 . 1 . 1 6 6 ASN HD22 H 1 6.832 0.001 . 1 . . . . A 6 ASN HD22 . 34618 1 54 . 1 . 1 6 6 ASN C C 13 175.273 0.001 . 1 . . . . A 6 ASN C . 34618 1 55 . 1 . 1 6 6 ASN CA C 13 54.950 0.001 . 1 . . . . A 6 ASN CA . 34618 1 56 . 1 . 1 6 6 ASN N N 15 127.445 0.008 . 1 . . . . A 6 ASN N . 34618 1 57 . 1 . 1 6 6 ASN ND2 N 15 112.111 0.004 . 1 . . . . A 6 ASN ND2 . 34618 1 58 . 1 . 1 7 7 SER HA H 1 4.438 0.001 . 1 . . . . A 7 SER HA . 34618 1 59 . 1 . 1 7 7 SER CA C 13 58.273 0.001 . 1 . . . . A 7 SER CA . 34618 1 60 . 1 . 1 8 8 ASP H H 1 8.290 0.003 . 1 . . . . A 8 ASP H . 34618 1 61 . 1 . 1 8 8 ASP HA H 1 4.848 0.001 . 1 . . . . A 8 ASP HA . 34618 1 62 . 1 . 1 8 8 ASP C C 13 173.914 0.001 . 1 . . . . A 8 ASP C . 34618 1 63 . 1 . 1 8 8 ASP CA C 13 52.657 0.001 . 1 . . . . A 8 ASP CA . 34618 1 64 . 1 . 1 8 8 ASP N N 15 123.657 0.013 . 1 . . . . A 8 ASP N . 34618 1 65 . 1 . 1 23 23 GLY H H 1 8.284 0.001 . 1 . . . . A 23 GLY H . 34618 1 66 . 1 . 1 23 23 GLY HA2 H 1 3.884 0.001 . 2 . . . . A 23 GLY HA2 . 34618 1 67 . 1 . 1 23 23 GLY HA3 H 1 4.007 0.001 . 2 . . . . A 23 GLY HA3 . 34618 1 68 . 1 . 1 23 23 GLY C C 13 176.410 0.001 . 1 . . . . A 23 GLY C . 34618 1 69 . 1 . 1 23 23 GLY CA C 13 45.537 0.002 . 1 . . . . A 23 GLY CA . 34618 1 70 . 1 . 1 23 23 GLY N N 15 113.861 0.006 . 1 . . . . A 23 GLY N . 34618 1 71 . 1 . 1 24 24 TRP H H 1 8.462 0.001 . 1 . . . . A 24 TRP H . 34618 1 72 . 1 . 1 24 24 TRP HA H 1 4.556 0.001 . 1 . . . . A 24 TRP HA . 34618 1 73 . 1 . 1 24 24 TRP HB2 H 1 3.036 0.004 . 2 . . . . A 24 TRP HB2 . 34618 1 74 . 1 . 1 24 24 TRP HB3 H 1 3.311 0.002 . 2 . . . . A 24 TRP HB3 . 34618 1 75 . 1 . 1 24 24 TRP HE1 H 1 10.337 0.001 . 1 . . . . A 24 TRP HE1 . 34618 1 76 . 1 . 1 24 24 TRP C C 13 173.747 0.001 . 1 . . . . A 24 TRP C . 34618 1 77 . 1 . 1 24 24 TRP CA C 13 57.617 0.001 . 1 . . . . A 24 TRP CA . 34618 1 78 . 1 . 1 24 24 TRP CB C 13 29.696 0.001 . 1 . . . . A 24 TRP CB . 34618 1 79 . 1 . 1 24 24 TRP N N 15 122.494 0.011 . 1 . . . . A 24 TRP N . 34618 1 80 . 1 . 1 24 24 TRP NE1 N 15 129.554 0.009 . 1 . . . . A 24 TRP NE1 . 34618 1 81 . 1 . 1 25 25 GLU H H 1 9.007 0.001 . 1 . . . . A 25 GLU H . 34618 1 82 . 1 . 1 25 25 GLU HA H 1 4.467 0.001 . 1 . . . . A 25 GLU HA . 34618 1 83 . 1 . 1 25 25 GLU HB2 H 1 2.213 0.057 . 2 . . . . A 25 GLU HB2 . 34618 1 84 . 1 . 1 25 25 GLU HB3 H 1 2.060 0.002 . 2 . . . . A 25 GLU HB3 . 34618 1 85 . 1 . 1 25 25 GLU HG2 H 1 2.190 0.001 . 2 . . . . A 25 GLU HG2 . 34618 1 86 . 1 . 1 25 25 GLU HG3 H 1 2.287 0.001 . 2 . . . . A 25 GLU HG3 . 34618 1 87 . 1 . 1 25 25 GLU C C 13 176.134 0.001 . 1 . . . . A 25 GLU C . 34618 1 88 . 1 . 1 25 25 GLU CA C 13 55.975 0.004 . 1 . . . . A 25 GLU CA . 34618 1 89 . 1 . 1 25 25 GLU CB C 13 29.883 0.001 . 1 . . . . A 25 GLU CB . 34618 1 90 . 1 . 1 25 25 GLU CG C 13 36.321 0.001 . 1 . . . . A 25 GLU CG . 34618 1 91 . 1 . 1 25 25 GLU N N 15 125.449 0.007 . 1 . . . . A 25 GLU N . 34618 1 92 . 1 . 1 26 26 VAL H H 1 8.284 0.002 . 1 . . . . A 26 VAL H . 34618 1 93 . 1 . 1 26 26 VAL HA H 1 4.202 0.002 . 1 . . . . A 26 VAL HA . 34618 1 94 . 1 . 1 26 26 VAL HB H 1 1.788 0.006 . 1 . . . . A 26 VAL HB . 34618 1 95 . 1 . 1 26 26 VAL HG11 H 1 0.622 0.009 . 2 . . . . A 26 VAL HG11 . 34618 1 96 . 1 . 1 26 26 VAL HG12 H 1 0.622 0.009 . 2 . . . . A 26 VAL HG12 . 34618 1 97 . 1 . 1 26 26 VAL HG13 H 1 0.622 0.009 . 2 . . . . A 26 VAL HG13 . 34618 1 98 . 1 . 1 26 26 VAL HG21 H 1 0.942 0.010 . 2 . . . . A 26 VAL HG21 . 34618 1 99 . 1 . 1 26 26 VAL HG22 H 1 0.942 0.010 . 2 . . . . A 26 VAL HG22 . 34618 1 100 . 1 . 1 26 26 VAL HG23 H 1 0.942 0.010 . 2 . . . . A 26 VAL HG23 . 34618 1 101 . 1 . 1 26 26 VAL C C 13 175.171 0.001 . 1 . . . . A 26 VAL C . 34618 1 102 . 1 . 1 26 26 VAL CA C 13 59.897 0.021 . 1 . . . . A 26 VAL CA . 34618 1 103 . 1 . 1 26 26 VAL CB C 13 34.075 0.032 . 1 . . . . A 26 VAL CB . 34618 1 104 . 1 . 1 26 26 VAL CG1 C 13 20.462 0.020 . 2 . . . . A 26 VAL CG1 . 34618 1 105 . 1 . 1 26 26 VAL CG2 C 13 20.429 0.001 . 2 . . . . A 26 VAL CG2 . 34618 1 106 . 1 . 1 26 26 VAL N N 15 125.764 0.007 . 1 . . . . A 26 VAL N . 34618 1 107 . 1 . 1 27 27 PRO HA H 1 4.390 0.004 . 1 . . . . A 27 PRO HA . 34618 1 108 . 1 . 1 27 27 PRO HB2 H 1 1.715 0.003 . 2 . . . . A 27 PRO HB2 . 34618 1 109 . 1 . 1 27 27 PRO HB3 H 1 2.538 0.004 . 2 . . . . A 27 PRO HB3 . 34618 1 110 . 1 . 1 27 27 PRO HD2 H 1 2.574 0.003 . 2 . . . . A 27 PRO HD2 . 34618 1 111 . 1 . 1 27 27 PRO HD3 H 1 2.573 0.002 . 2 . . . . A 27 PRO HD3 . 34618 1 112 . 1 . 1 27 27 PRO CA C 13 62.919 0.001 . 1 . . . . A 27 PRO CA . 34618 1 113 . 1 . 1 27 27 PRO CB C 13 32.728 0.034 . 1 . . . . A 27 PRO CB . 34618 1 114 . 1 . 1 27 27 PRO CG C 13 27.564 0.001 . 1 . . . . A 27 PRO CG . 34618 1 115 . 1 . 1 27 27 PRO CD C 13 51.280 0.020 . 1 . . . . A 27 PRO CD . 34618 1 116 . 1 . 1 28 28 GLU H H 1 8.889 0.002 . 1 . . . . A 28 GLU H . 34618 1 117 . 1 . 1 28 28 GLU HA H 1 3.836 0.007 . 1 . . . . A 28 GLU HA . 34618 1 118 . 1 . 1 28 28 GLU HB2 H 1 2.052 0.006 . 2 . . . . A 28 GLU HB2 . 34618 1 119 . 1 . 1 28 28 GLU HB3 H 1 2.093 0.002 . 2 . . . . A 28 GLU HB3 . 34618 1 120 . 1 . 1 28 28 GLU HG2 H 1 2.362 0.017 . 2 . . . . A 28 GLU HG2 . 34618 1 121 . 1 . 1 28 28 GLU HG3 H 1 2.339 0.021 . 2 . . . . A 28 GLU HG3 . 34618 1 122 . 1 . 1 28 28 GLU C C 13 178.110 0.001 . 1 . . . . A 28 GLU C . 34618 1 123 . 1 . 1 28 28 GLU CA C 13 60.277 0.022 . 1 . . . . A 28 GLU CA . 34618 1 124 . 1 . 1 28 28 GLU CB C 13 29.626 0.001 . 1 . . . . A 28 GLU CB . 34618 1 125 . 1 . 1 28 28 GLU CG C 13 36.506 0.010 . 1 . . . . A 28 GLU CG . 34618 1 126 . 1 . 1 28 28 GLU N N 15 126.259 0.005 . 1 . . . . A 28 GLU N . 34618 1 127 . 1 . 1 29 29 ALA H H 1 8.699 0.004 . 1 . . . . A 29 ALA H . 34618 1 128 . 1 . 1 29 29 ALA HA H 1 4.083 0.005 . 1 . . . . A 29 ALA HA . 34618 1 129 . 1 . 1 29 29 ALA HB1 H 1 1.390 0.006 . 1 . . . . A 29 ALA HB1 . 34618 1 130 . 1 . 1 29 29 ALA HB2 H 1 1.390 0.006 . 1 . . . . A 29 ALA HB2 . 34618 1 131 . 1 . 1 29 29 ALA HB3 H 1 1.390 0.006 . 1 . . . . A 29 ALA HB3 . 34618 1 132 . 1 . 1 29 29 ALA C C 13 177.865 0.001 . 1 . . . . A 29 ALA C . 34618 1 133 . 1 . 1 29 29 ALA CA C 13 54.745 0.047 . 1 . . . . A 29 ALA CA . 34618 1 134 . 1 . 1 29 29 ALA CB C 13 18.687 0.024 . 1 . . . . A 29 ALA CB . 34618 1 135 . 1 . 1 29 29 ALA N N 15 117.375 0.006 . 1 . . . . A 29 ALA N . 34618 1 136 . 1 . 1 30 30 GLU H H 1 7.286 0.005 . 1 . . . . A 30 GLU H . 34618 1 137 . 1 . 1 30 30 GLU HA H 1 4.277 0.003 . 1 . . . . A 30 GLU HA . 34618 1 138 . 1 . 1 30 30 GLU HB2 H 1 1.579 0.003 . 2 . . . . A 30 GLU HB2 . 34618 1 139 . 1 . 1 30 30 GLU HB3 H 1 1.824 0.001 . 2 . . . . A 30 GLU HB3 . 34618 1 140 . 1 . 1 30 30 GLU HG2 H 1 2.138 0.004 . 2 . . . . A 30 GLU HG2 . 34618 1 141 . 1 . 1 30 30 GLU HG3 H 1 2.138 0.003 . 2 . . . . A 30 GLU HG3 . 34618 1 142 . 1 . 1 30 30 GLU C C 13 180.415 0.001 . 1 . . . . A 30 GLU C . 34618 1 143 . 1 . 1 30 30 GLU CA C 13 56.957 0.001 . 1 . . . . A 30 GLU CA . 34618 1 144 . 1 . 1 30 30 GLU CB C 13 28.362 0.001 . 1 . . . . A 30 GLU CB . 34618 1 145 . 1 . 1 30 30 GLU CG C 13 34.980 0.002 . 1 . . . . A 30 GLU CG . 34618 1 146 . 1 . 1 30 30 GLU N N 15 112.554 0.002 . 1 . . . . A 30 GLU N . 34618 1 147 . 1 . 1 31 31 ILE H H 1 7.311 0.005 . 1 . . . . A 31 ILE H . 34618 1 148 . 1 . 1 31 31 ILE HA H 1 3.221 0.003 . 1 . . . . A 31 ILE HA . 34618 1 149 . 1 . 1 31 31 ILE HB H 1 1.697 0.001 . 1 . . . . A 31 ILE HB . 34618 1 150 . 1 . 1 31 31 ILE HG12 H 1 1.403 0.005 . 2 . . . . A 31 ILE HG12 . 34618 1 151 . 1 . 1 31 31 ILE HG13 H 1 0.887 0.005 . 2 . . . . A 31 ILE HG13 . 34618 1 152 . 1 . 1 31 31 ILE HG21 H 1 0.635 0.004 . 1 . . . . A 31 ILE HG21 . 34618 1 153 . 1 . 1 31 31 ILE HG22 H 1 0.635 0.004 . 1 . . . . A 31 ILE HG22 . 34618 1 154 . 1 . 1 31 31 ILE HG23 H 1 0.635 0.004 . 1 . . . . A 31 ILE HG23 . 34618 1 155 . 1 . 1 31 31 ILE HD11 H 1 0.786 0.009 . 1 . . . . A 31 ILE HD11 . 34618 1 156 . 1 . 1 31 31 ILE HD12 H 1 0.786 0.009 . 1 . . . . A 31 ILE HD12 . 34618 1 157 . 1 . 1 31 31 ILE HD13 H 1 0.786 0.009 . 1 . . . . A 31 ILE HD13 . 34618 1 158 . 1 . 1 31 31 ILE C C 13 178.099 0.001 . 1 . . . . A 31 ILE C . 34618 1 159 . 1 . 1 31 31 ILE CA C 13 64.937 0.001 . 1 . . . . A 31 ILE CA . 34618 1 160 . 1 . 1 31 31 ILE CB C 13 37.794 0.025 . 1 . . . . A 31 ILE CB . 34618 1 161 . 1 . 1 31 31 ILE CG1 C 13 28.964 0.027 . 1 . . . . A 31 ILE CG1 . 34618 1 162 . 1 . 1 31 31 ILE CG2 C 13 16.658 0.018 . 1 . . . . A 31 ILE CG2 . 34618 1 163 . 1 . 1 31 31 ILE CD1 C 13 13.393 0.033 . 1 . . . . A 31 ILE CD1 . 34618 1 164 . 1 . 1 31 31 ILE N N 15 117.832 0.004 . 1 . . . . A 31 ILE N . 34618 1 165 . 1 . 1 32 32 HIS H H 1 7.257 0.004 . 1 . . . . A 32 HIS H . 34618 1 166 . 1 . 1 32 32 HIS HA H 1 4.646 0.001 . 1 . . . . A 32 HIS HA . 34618 1 167 . 1 . 1 32 32 HIS HB2 H 1 2.841 0.008 . 2 . . . . A 32 HIS HB2 . 34618 1 168 . 1 . 1 32 32 HIS HB3 H 1 3.422 0.001 . 2 . . . . A 32 HIS HB3 . 34618 1 169 . 1 . 1 32 32 HIS C C 13 178.949 0.001 . 1 . . . . A 32 HIS C . 34618 1 170 . 1 . 1 32 32 HIS CA C 13 55.744 0.001 . 1 . . . . A 32 HIS CA . 34618 1 171 . 1 . 1 32 32 HIS CB C 13 30.159 0.001 . 1 . . . . A 32 HIS CB . 34618 1 172 . 1 . 1 32 32 HIS N N 15 114.336 0.005 . 1 . . . . A 32 HIS N . 34618 1 173 . 1 . 1 33 33 ARG H H 1 7.147 0.002 . 1 . . . . A 33 ARG H . 34618 1 174 . 1 . 1 33 33 ARG HA H 1 4.088 0.007 . 1 . . . . A 33 ARG HA . 34618 1 175 . 1 . 1 33 33 ARG HB2 H 1 2.068 0.023 . 2 . . . . A 33 ARG HB2 . 34618 1 176 . 1 . 1 33 33 ARG HB3 H 1 2.107 0.005 . 2 . . . . A 33 ARG HB3 . 34618 1 177 . 1 . 1 33 33 ARG HG2 H 1 1.892 0.001 . 2 . . . . A 33 ARG HG2 . 34618 1 178 . 1 . 1 33 33 ARG HG3 H 1 1.792 0.005 . 2 . . . . A 33 ARG HG3 . 34618 1 179 . 1 . 1 33 33 ARG HD2 H 1 3.657 0.001 . 2 . . . . A 33 ARG HD2 . 34618 1 180 . 1 . 1 33 33 ARG HD3 H 1 3.430 0.001 . 2 . . . . A 33 ARG HD3 . 34618 1 181 . 1 . 1 33 33 ARG C C 13 174.321 0.001 . 1 . . . . A 33 ARG C . 34618 1 182 . 1 . 1 33 33 ARG CA C 13 57.731 0.001 . 1 . . . . A 33 ARG CA . 34618 1 183 . 1 . 1 33 33 ARG CB C 13 30.950 0.004 . 1 . . . . A 33 ARG CB . 34618 1 184 . 1 . 1 33 33 ARG CG C 13 27.227 0.002 . 1 . . . . A 33 ARG CG . 34618 1 185 . 1 . 1 33 33 ARG CD C 13 43.722 0.029 . 1 . . . . A 33 ARG CD . 34618 1 186 . 1 . 1 33 33 ARG N N 15 123.685 0.007 . 1 . . . . A 33 ARG N . 34618 1 187 . 1 . 1 34 34 GLU H H 1 8.559 0.004 . 1 . . . . A 34 GLU H . 34618 1 188 . 1 . 1 34 34 GLU HA H 1 4.001 0.002 . 1 . . . . A 34 GLU HA . 34618 1 189 . 1 . 1 34 34 GLU HB2 H 1 1.740 0.003 . 2 . . . . A 34 GLU HB2 . 34618 1 190 . 1 . 1 34 34 GLU HB3 H 1 1.740 0.003 . 2 . . . . A 34 GLU HB3 . 34618 1 191 . 1 . 1 34 34 GLU HG2 H 1 2.180 0.001 . 2 . . . . A 34 GLU HG2 . 34618 1 192 . 1 . 1 34 34 GLU HG3 H 1 2.001 0.001 . 2 . . . . A 34 GLU HG3 . 34618 1 193 . 1 . 1 34 34 GLU C C 13 175.700 0.001 . 1 . . . . A 34 GLU C . 34618 1 194 . 1 . 1 34 34 GLU CA C 13 56.122 0.025 . 1 . . . . A 34 GLU CA . 34618 1 195 . 1 . 1 34 34 GLU CB C 13 30.743 0.007 . 1 . . . . A 34 GLU CB . 34618 1 196 . 1 . 1 34 34 GLU CG C 13 36.433 0.001 . 1 . . . . A 34 GLU CG . 34618 1 197 . 1 . 1 34 34 GLU N N 15 127.484 0.002 . 1 . . . . A 34 GLU N . 34618 1 198 . 1 . 1 35 35 ASN H H 1 8.298 0.003 . 1 . . . . A 35 ASN H . 34618 1 199 . 1 . 1 35 35 ASN HA H 1 2.375 0.003 . 1 . . . . A 35 ASN HA . 34618 1 200 . 1 . 1 35 35 ASN HB2 H 1 2.777 0.001 . 2 . . . . A 35 ASN HB2 . 34618 1 201 . 1 . 1 35 35 ASN HB3 H 1 2.178 0.006 . 2 . . . . A 35 ASN HB3 . 34618 1 202 . 1 . 1 35 35 ASN HD21 H 1 7.433 0.003 . 1 . . . . A 35 ASN HD21 . 34618 1 203 . 1 . 1 35 35 ASN HD22 H 1 6.061 0.002 . 1 . . . . A 35 ASN HD22 . 34618 1 204 . 1 . 1 35 35 ASN C C 13 174.795 0.001 . 1 . . . . A 35 ASN C . 34618 1 205 . 1 . 1 35 35 ASN CA C 13 48.591 0.013 . 1 . . . . A 35 ASN CA . 34618 1 206 . 1 . 1 35 35 ASN CB C 13 39.606 0.002 . 1 . . . . A 35 ASN CB . 34618 1 207 . 1 . 1 35 35 ASN N N 15 122.206 0.003 . 1 . . . . A 35 ASN N . 34618 1 208 . 1 . 1 35 35 ASN ND2 N 15 105.245 0.001 . 1 . . . . A 35 ASN ND2 . 34618 1 209 . 1 . 1 36 36 PRO HA H 1 4.294 0.002 . 1 . . . . A 36 PRO HA . 34618 1 210 . 1 . 1 36 36 PRO HB2 H 1 1.879 0.004 . 1 . . . . A 36 PRO HB2 . 34618 1 211 . 1 . 1 36 36 PRO HB3 H 1 1.879 0.004 . 1 . . . . A 36 PRO HB3 . 34618 1 212 . 1 . 1 36 36 PRO HG2 H 1 1.316 0.001 . 2 . . . . A 36 PRO HG2 . 34618 1 213 . 1 . 1 36 36 PRO HG3 H 1 1.787 0.005 . 2 . . . . A 36 PRO HG3 . 34618 1 214 . 1 . 1 36 36 PRO HD2 H 1 3.239 0.003 . 2 . . . . A 36 PRO HD2 . 34618 1 215 . 1 . 1 36 36 PRO HD3 H 1 1.465 0.005 . 2 . . . . A 36 PRO HD3 . 34618 1 216 . 1 . 1 36 36 PRO CA C 13 62.814 0.015 . 1 . . . . A 36 PRO CA . 34618 1 217 . 1 . 1 36 36 PRO CB C 13 32.159 0.001 . 1 . . . . A 36 PRO CB . 34618 1 218 . 1 . 1 36 36 PRO CG C 13 25.270 0.001 . 1 . . . . A 36 PRO CG . 34618 1 219 . 1 . 1 36 36 PRO CD C 13 48.377 0.008 . 1 . . . . A 36 PRO CD . 34618 1 220 . 1 . 1 37 37 ILE H H 1 7.857 0.003 . 1 . . . . A 37 ILE H . 34618 1 221 . 1 . 1 37 37 ILE HA H 1 4.350 0.007 . 1 . . . . A 37 ILE HA . 34618 1 222 . 1 . 1 37 37 ILE HB H 1 2.179 0.008 . 1 . . . . A 37 ILE HB . 34618 1 223 . 1 . 1 37 37 ILE HG12 H 1 1.369 0.004 . 2 . . . . A 37 ILE HG12 . 34618 1 224 . 1 . 1 37 37 ILE HG13 H 1 1.370 0.006 . 2 . . . . A 37 ILE HG13 . 34618 1 225 . 1 . 1 37 37 ILE HG21 H 1 0.800 0.001 . 1 . . . . A 37 ILE HG21 . 34618 1 226 . 1 . 1 37 37 ILE HG22 H 1 0.800 0.001 . 1 . . . . A 37 ILE HG22 . 34618 1 227 . 1 . 1 37 37 ILE HG23 H 1 0.800 0.001 . 1 . . . . A 37 ILE HG23 . 34618 1 228 . 1 . 1 37 37 ILE HD11 H 1 0.641 0.001 . 1 . . . . A 37 ILE HD11 . 34618 1 229 . 1 . 1 37 37 ILE HD12 H 1 0.641 0.001 . 1 . . . . A 37 ILE HD12 . 34618 1 230 . 1 . 1 37 37 ILE HD13 H 1 0.641 0.001 . 1 . . . . A 37 ILE HD13 . 34618 1 231 . 1 . 1 37 37 ILE C C 13 175.741 0.001 . 1 . . . . A 37 ILE C . 34618 1 232 . 1 . 1 37 37 ILE CA C 13 55.158 0.001 . 1 . . . . A 37 ILE CA . 34618 1 233 . 1 . 1 37 37 ILE CB C 13 36.310 0.001 . 1 . . . . A 37 ILE CB . 34618 1 234 . 1 . 1 37 37 ILE CG1 C 13 27.640 0.029 . 1 . . . . A 37 ILE CG1 . 34618 1 235 . 1 . 1 37 37 ILE CG2 C 13 16.333 0.020 . 1 . . . . A 37 ILE CG2 . 34618 1 236 . 1 . 1 37 37 ILE CD1 C 13 8.873 0.015 . 1 . . . . A 37 ILE CD1 . 34618 1 237 . 1 . 1 37 37 ILE N N 15 124.427 0.001 . 1 . . . . A 37 ILE N . 34618 1 238 . 1 . 1 39 39 PRO HA H 1 4.563 0.008 . 1 . . . . A 39 PRO HA . 34618 1 239 . 1 . 1 39 39 PRO HB2 H 1 2.312 0.004 . 2 . . . . A 39 PRO HB2 . 34618 1 240 . 1 . 1 39 39 PRO HB3 H 1 2.312 0.004 . 2 . . . . A 39 PRO HB3 . 34618 1 241 . 1 . 1 39 39 PRO HD2 H 1 3.484 0.001 . 2 . . . . A 39 PRO HD2 . 34618 1 242 . 1 . 1 39 39 PRO HD3 H 1 3.604 0.001 . 2 . . . . A 39 PRO HD3 . 34618 1 243 . 1 . 1 39 39 PRO CA C 13 61.746 0.007 . 1 . . . . A 39 PRO CA . 34618 1 244 . 1 . 1 39 39 PRO CB C 13 28.028 0.017 . 1 . . . . A 39 PRO CB . 34618 1 245 . 1 . 1 39 39 PRO CD C 13 49.666 0.003 . 1 . . . . A 39 PRO CD . 34618 1 246 . 1 . 1 40 40 ASP H H 1 8.246 0.004 . 1 . . . . A 40 ASP H . 34618 1 247 . 1 . 1 40 40 ASP HA H 1 4.465 0.001 . 1 . . . . A 40 ASP HA . 34618 1 248 . 1 . 1 40 40 ASP HB2 H 1 2.539 0.004 . 2 . . . . A 40 ASP HB2 . 34618 1 249 . 1 . 1 40 40 ASP HB3 H 1 3.121 0.005 . 2 . . . . A 40 ASP HB3 . 34618 1 250 . 1 . 1 40 40 ASP C C 13 174.939 0.001 . 1 . . . . A 40 ASP C . 34618 1 251 . 1 . 1 40 40 ASP CA C 13 51.871 0.008 . 1 . . . . A 40 ASP CA . 34618 1 252 . 1 . 1 40 40 ASP CB C 13 41.389 0.006 . 1 . . . . A 40 ASP CB . 34618 1 253 . 1 . 1 40 40 ASP N N 15 123.051 0.007 . 1 . . . . A 40 ASP N . 34618 1 254 . 1 . 1 41 41 ALA H H 1 8.068 0.002 . 1 . . . . A 41 ALA H . 34618 1 255 . 1 . 1 41 41 ALA HA H 1 3.919 0.002 . 1 . . . . A 41 ALA HA . 34618 1 256 . 1 . 1 41 41 ALA HB1 H 1 1.372 0.004 . 1 . . . . A 41 ALA HB1 . 34618 1 257 . 1 . 1 41 41 ALA HB2 H 1 1.372 0.004 . 1 . . . . A 41 ALA HB2 . 34618 1 258 . 1 . 1 41 41 ALA HB3 H 1 1.372 0.004 . 1 . . . . A 41 ALA HB3 . 34618 1 259 . 1 . 1 41 41 ALA C C 13 174.883 0.001 . 1 . . . . A 41 ALA C . 34618 1 260 . 1 . 1 41 41 ALA CA C 13 55.706 0.003 . 1 . . . . A 41 ALA CA . 34618 1 261 . 1 . 1 41 41 ALA CB C 13 18.140 0.029 . 1 . . . . A 41 ALA CB . 34618 1 262 . 1 . 1 41 41 ALA N N 15 119.318 0.002 . 1 . . . . A 41 ALA N . 34618 1 263 . 1 . 1 42 42 ARG H H 1 7.607 0.003 . 1 . . . . A 42 ARG H . 34618 1 264 . 1 . 1 42 42 ARG HA H 1 3.896 0.006 . 1 . . . . A 42 ARG HA . 34618 1 265 . 1 . 1 42 42 ARG HB2 H 1 1.750 0.004 . 2 . . . . A 42 ARG HB2 . 34618 1 266 . 1 . 1 42 42 ARG HB3 H 1 1.864 0.001 . 2 . . . . A 42 ARG HB3 . 34618 1 267 . 1 . 1 42 42 ARG HG2 H 1 1.561 0.001 . 2 . . . . A 42 ARG HG2 . 34618 1 268 . 1 . 1 42 42 ARG HG3 H 1 1.622 0.001 . 2 . . . . A 42 ARG HG3 . 34618 1 269 . 1 . 1 42 42 ARG HD2 H 1 3.293 0.003 . 2 . . . . A 42 ARG HD2 . 34618 1 270 . 1 . 1 42 42 ARG HD3 H 1 2.988 0.004 . 2 . . . . A 42 ARG HD3 . 34618 1 271 . 1 . 1 42 42 ARG C C 13 179.893 0.001 . 1 . . . . A 42 ARG C . 34618 1 272 . 1 . 1 42 42 ARG CA C 13 59.557 0.011 . 1 . . . . A 42 ARG CA . 34618 1 273 . 1 . 1 42 42 ARG CB C 13 27.703 0.001 . 1 . . . . A 42 ARG CB . 34618 1 274 . 1 . 1 42 42 ARG CG C 13 24.174 0.001 . 1 . . . . A 42 ARG CG . 34618 1 275 . 1 . 1 42 42 ARG CD C 13 41.432 0.001 . 1 . . . . A 42 ARG CD . 34618 1 276 . 1 . 1 42 42 ARG N N 15 116.882 0.002 . 1 . . . . A 42 ARG N . 34618 1 277 . 1 . 1 43 43 SER H H 1 7.940 0.002 . 1 . . . . A 43 SER H . 34618 1 278 . 1 . 1 43 43 SER HA H 1 3.837 0.003 . 1 . . . . A 43 SER HA . 34618 1 279 . 1 . 1 43 43 SER HB2 H 1 3.954 0.001 . 2 . . . . A 43 SER HB2 . 34618 1 280 . 1 . 1 43 43 SER HB3 H 1 4.056 0.001 . 2 . . . . A 43 SER HB3 . 34618 1 281 . 1 . 1 43 43 SER C C 13 178.549 0.001 . 1 . . . . A 43 SER C . 34618 1 282 . 1 . 1 43 43 SER CA C 13 61.156 0.001 . 1 . . . . A 43 SER CA . 34618 1 283 . 1 . 1 43 43 SER CB C 13 65.190 0.006 . 1 . . . . A 43 SER CB . 34618 1 284 . 1 . 1 43 43 SER N N 15 113.696 0.002 . 1 . . . . A 43 SER N . 34618 1 285 . 1 . 1 44 44 LEU H H 1 8.261 0.001 . 1 . . . . A 44 LEU H . 34618 1 286 . 1 . 1 44 44 LEU HA H 1 3.949 0.005 . 1 . . . . A 44 LEU HA . 34618 1 287 . 1 . 1 44 44 LEU HB2 H 1 1.770 0.004 . 2 . . . . A 44 LEU HB2 . 34618 1 288 . 1 . 1 44 44 LEU HB3 H 1 1.477 0.006 . 2 . . . . A 44 LEU HB3 . 34618 1 289 . 1 . 1 44 44 LEU HG H 1 1.702 0.001 . 1 . . . . A 44 LEU HG . 34618 1 290 . 1 . 1 44 44 LEU HD11 H 1 0.663 0.005 . 2 . . . . A 44 LEU HD11 . 34618 1 291 . 1 . 1 44 44 LEU HD12 H 1 0.663 0.005 . 2 . . . . A 44 LEU HD12 . 34618 1 292 . 1 . 1 44 44 LEU HD13 H 1 0.663 0.005 . 2 . . . . A 44 LEU HD13 . 34618 1 293 . 1 . 1 44 44 LEU HD21 H 1 0.744 0.003 . 2 . . . . A 44 LEU HD21 . 34618 1 294 . 1 . 1 44 44 LEU HD22 H 1 0.744 0.003 . 2 . . . . A 44 LEU HD22 . 34618 1 295 . 1 . 1 44 44 LEU HD23 H 1 0.744 0.003 . 2 . . . . A 44 LEU HD23 . 34618 1 296 . 1 . 1 44 44 LEU C C 13 177.495 0.001 . 1 . . . . A 44 LEU C . 34618 1 297 . 1 . 1 44 44 LEU CA C 13 58.101 0.045 . 1 . . . . A 44 LEU CA . 34618 1 298 . 1 . 1 44 44 LEU CB C 13 40.908 0.025 . 1 . . . . A 44 LEU CB . 34618 1 299 . 1 . 1 44 44 LEU CG C 13 26.902 0.001 . 1 . . . . A 44 LEU CG . 34618 1 300 . 1 . 1 44 44 LEU CD1 C 13 23.054 0.008 . 2 . . . . A 44 LEU CD1 . 34618 1 301 . 1 . 1 44 44 LEU CD2 C 13 25.056 0.015 . 2 . . . . A 44 LEU CD2 . 34618 1 302 . 1 . 1 44 44 LEU N N 15 114.864 0.003 . 1 . . . . A 44 LEU N . 34618 1 303 . 1 . 1 45 45 ASP H H 1 8.334 0.005 . 1 . . . . A 45 ASP H . 34618 1 304 . 1 . 1 45 45 ASP HA H 1 4.360 0.005 . 1 . . . . A 45 ASP HA . 34618 1 305 . 1 . 1 45 45 ASP HB2 H 1 2.805 0.008 . 2 . . . . A 45 ASP HB2 . 34618 1 306 . 1 . 1 45 45 ASP HB3 H 1 2.656 0.003 . 2 . . . . A 45 ASP HB3 . 34618 1 307 . 1 . 1 45 45 ASP C C 13 181.019 0.001 . 1 . . . . A 45 ASP C . 34618 1 308 . 1 . 1 45 45 ASP CA C 13 57.261 0.001 . 1 . . . . A 45 ASP CA . 34618 1 309 . 1 . 1 45 45 ASP CB C 13 41.036 0.036 . 1 . . . . A 45 ASP CB . 34618 1 310 . 1 . 1 45 45 ASP N N 15 120.998 0.003 . 1 . . . . A 45 ASP N . 34618 1 311 . 1 . 1 46 46 GLN H H 1 8.550 0.004 . 1 . . . . A 46 GLN H . 34618 1 312 . 1 . 1 46 46 GLN HA H 1 4.096 0.003 . 1 . . . . A 46 GLN HA . 34618 1 313 . 1 . 1 46 46 GLN HB2 H 1 1.933 0.003 . 2 . . . . A 46 GLN HB2 . 34618 1 314 . 1 . 1 46 46 GLN HB3 H 1 2.073 0.001 . 2 . . . . A 46 GLN HB3 . 34618 1 315 . 1 . 1 46 46 GLN HG2 H 1 2.165 0.011 . 2 . . . . A 46 GLN HG2 . 34618 1 316 . 1 . 1 46 46 GLN HG3 H 1 2.657 0.004 . 2 . . . . A 46 GLN HG3 . 34618 1 317 . 1 . 1 46 46 GLN HE21 H 1 6.707 0.003 . 1 . . . . A 46 GLN HE21 . 34618 1 318 . 1 . 1 46 46 GLN HE22 H 1 6.864 0.003 . 1 . . . . A 46 GLN HE22 . 34618 1 319 . 1 . 1 46 46 GLN C C 13 178.714 0.001 . 1 . . . . A 46 GLN C . 34618 1 320 . 1 . 1 46 46 GLN CA C 13 58.099 0.019 . 1 . . . . A 46 GLN CA . 34618 1 321 . 1 . 1 46 46 GLN CB C 13 27.518 0.041 . 1 . . . . A 46 GLN CB . 34618 1 322 . 1 . 1 46 46 GLN CG C 13 33.146 0.020 . 1 . . . . A 46 GLN CG . 34618 1 323 . 1 . 1 46 46 GLN N N 15 120.641 0.003 . 1 . . . . A 46 GLN N . 34618 1 324 . 1 . 1 46 46 GLN NE2 N 15 109.929 0.001 . 1 . . . . A 46 GLN NE2 . 34618 1 325 . 1 . 1 47 47 GLY H H 1 9.269 0.004 . 1 . . . . A 47 GLY H . 34618 1 326 . 1 . 1 47 47 GLY HA2 H 1 3.497 0.002 . 2 . . . . A 47 GLY HA2 . 34618 1 327 . 1 . 1 47 47 GLY HA3 H 1 3.116 0.004 . 2 . . . . A 47 GLY HA3 . 34618 1 328 . 1 . 1 47 47 GLY C C 13 179.199 0.001 . 1 . . . . A 47 GLY C . 34618 1 329 . 1 . 1 47 47 GLY CA C 13 46.807 0.020 . 1 . . . . A 47 GLY CA . 34618 1 330 . 1 . 1 47 47 GLY N N 15 107.622 0.002 . 1 . . . . A 47 GLY N . 34618 1 331 . 1 . 1 48 48 GLY H H 1 7.616 0.005 . 1 . . . . A 48 GLY H . 34618 1 332 . 1 . 1 48 48 GLY HA2 H 1 3.395 0.001 . 2 . . . . A 48 GLY HA2 . 34618 1 333 . 1 . 1 48 48 GLY HA3 H 1 2.303 0.004 . 2 . . . . A 48 GLY HA3 . 34618 1 334 . 1 . 1 48 48 GLY C C 13 174.346 0.001 . 1 . . . . A 48 GLY C . 34618 1 335 . 1 . 1 48 48 GLY CA C 13 47.003 0.023 . 1 . . . . A 48 GLY CA . 34618 1 336 . 1 . 1 48 48 GLY N N 15 108.209 0.004 . 1 . . . . A 48 GLY N . 34618 1 337 . 1 . 1 49 49 VAL H H 1 7.713 0.005 . 1 . . . . A 49 VAL H . 34618 1 338 . 1 . 1 49 49 VAL HA H 1 3.583 0.002 . 1 . . . . A 49 VAL HA . 34618 1 339 . 1 . 1 49 49 VAL HB H 1 2.045 0.003 . 1 . . . . A 49 VAL HB . 34618 1 340 . 1 . 1 49 49 VAL HG11 H 1 0.960 0.001 . 2 . . . . A 49 VAL HG11 . 34618 1 341 . 1 . 1 49 49 VAL HG12 H 1 0.960 0.001 . 2 . . . . A 49 VAL HG12 . 34618 1 342 . 1 . 1 49 49 VAL HG13 H 1 0.960 0.001 . 2 . . . . A 49 VAL HG13 . 34618 1 343 . 1 . 1 49 49 VAL HG21 H 1 0.833 0.005 . 2 . . . . A 49 VAL HG21 . 34618 1 344 . 1 . 1 49 49 VAL HG22 H 1 0.833 0.005 . 2 . . . . A 49 VAL HG22 . 34618 1 345 . 1 . 1 49 49 VAL HG23 H 1 0.833 0.005 . 2 . . . . A 49 VAL HG23 . 34618 1 346 . 1 . 1 49 49 VAL C C 13 177.006 0.001 . 1 . . . . A 49 VAL C . 34618 1 347 . 1 . 1 49 49 VAL CA C 13 66.386 0.015 . 1 . . . . A 49 VAL CA . 34618 1 348 . 1 . 1 49 49 VAL CB C 13 31.800 0.038 . 1 . . . . A 49 VAL CB . 34618 1 349 . 1 . 1 49 49 VAL CG1 C 13 22.611 0.005 . 2 . . . . A 49 VAL CG1 . 34618 1 350 . 1 . 1 49 49 VAL CG2 C 13 21.059 0.019 . 2 . . . . A 49 VAL CG2 . 34618 1 351 . 1 . 1 49 49 VAL N N 15 125.424 0.001 . 1 . . . . A 49 VAL N . 34618 1 352 . 1 . 1 50 50 LEU H H 1 8.234 0.005 . 1 . . . . A 50 LEU H . 34618 1 353 . 1 . 1 50 50 LEU HA H 1 3.844 0.005 . 1 . . . . A 50 LEU HA . 34618 1 354 . 1 . 1 50 50 LEU HB2 H 1 1.627 0.009 . 2 . . . . A 50 LEU HB2 . 34618 1 355 . 1 . 1 50 50 LEU HB3 H 1 0.615 0.002 . 2 . . . . A 50 LEU HB3 . 34618 1 356 . 1 . 1 50 50 LEU HG H 1 0.705 0.005 . 1 . . . . A 50 LEU HG . 34618 1 357 . 1 . 1 50 50 LEU HD11 H 1 0.712 0.007 . 2 . . . . A 50 LEU HD11 . 34618 1 358 . 1 . 1 50 50 LEU HD12 H 1 0.712 0.007 . 2 . . . . A 50 LEU HD12 . 34618 1 359 . 1 . 1 50 50 LEU HD13 H 1 0.712 0.007 . 2 . . . . A 50 LEU HD13 . 34618 1 360 . 1 . 1 50 50 LEU HD21 H 1 0.711 0.009 . 2 . . . . A 50 LEU HD21 . 34618 1 361 . 1 . 1 50 50 LEU HD22 H 1 0.711 0.009 . 2 . . . . A 50 LEU HD22 . 34618 1 362 . 1 . 1 50 50 LEU HD23 H 1 0.711 0.009 . 2 . . . . A 50 LEU HD23 . 34618 1 363 . 1 . 1 50 50 LEU C C 13 179.332 0.001 . 1 . . . . A 50 LEU C . 34618 1 364 . 1 . 1 50 50 LEU CA C 13 57.199 0.015 . 1 . . . . A 50 LEU CA . 34618 1 365 . 1 . 1 50 50 LEU CB C 13 43.155 0.049 . 1 . . . . A 50 LEU CB . 34618 1 366 . 1 . 1 50 50 LEU CG C 13 27.530 0.033 . 1 . . . . A 50 LEU CG . 34618 1 367 . 1 . 1 50 50 LEU CD1 C 13 22.973 0.029 . 2 . . . . A 50 LEU CD1 . 34618 1 368 . 1 . 1 50 50 LEU CD2 C 13 22.973 0.028 . 2 . . . . A 50 LEU CD2 . 34618 1 369 . 1 . 1 50 50 LEU N N 15 120.683 0.009 . 1 . . . . A 50 LEU N . 34618 1 370 . 1 . 1 51 51 TYR H H 1 8.242 0.004 . 1 . . . . A 51 TYR H . 34618 1 371 . 1 . 1 51 51 TYR HA H 1 3.138 0.005 . 1 . . . . A 51 TYR HA . 34618 1 372 . 1 . 1 51 51 TYR HB2 H 1 2.087 0.005 . 2 . . . . A 51 TYR HB2 . 34618 1 373 . 1 . 1 51 51 TYR HB3 H 1 2.364 0.004 . 2 . . . . A 51 TYR HB3 . 34618 1 374 . 1 . 1 51 51 TYR C C 13 178.385 0.001 . 1 . . . . A 51 TYR C . 34618 1 375 . 1 . 1 51 51 TYR CA C 13 61.785 0.020 . 1 . . . . A 51 TYR CA . 34618 1 376 . 1 . 1 51 51 TYR CB C 13 39.141 0.026 . 1 . . . . A 51 TYR CB . 34618 1 377 . 1 . 1 51 51 TYR N N 15 120.831 0.025 . 1 . . . . A 51 TYR N . 34618 1 378 . 1 . 1 52 52 ALA H H 1 7.728 0.004 . 1 . . . . A 52 ALA H . 34618 1 379 . 1 . 1 52 52 ALA HA H 1 3.970 0.009 . 1 . . . . A 52 ALA HA . 34618 1 380 . 1 . 1 52 52 ALA HB1 H 1 1.493 0.001 . 1 . . . . A 52 ALA HB1 . 34618 1 381 . 1 . 1 52 52 ALA HB2 H 1 1.493 0.001 . 1 . . . . A 52 ALA HB2 . 34618 1 382 . 1 . 1 52 52 ALA HB3 H 1 1.493 0.001 . 1 . . . . A 52 ALA HB3 . 34618 1 383 . 1 . 1 52 52 ALA C C 13 178.530 0.001 . 1 . . . . A 52 ALA C . 34618 1 384 . 1 . 1 52 52 ALA CA C 13 54.445 0.020 . 1 . . . . A 52 ALA CA . 34618 1 385 . 1 . 1 52 52 ALA CB C 13 18.001 0.026 . 1 . . . . A 52 ALA CB . 34618 1 386 . 1 . 1 52 52 ALA N N 15 122.830 0.003 . 1 . . . . A 52 ALA N . 34618 1 387 . 1 . 1 53 53 GLU H H 1 7.403 0.002 . 1 . . . . A 53 GLU H . 34618 1 388 . 1 . 1 53 53 GLU HA H 1 3.883 0.002 . 1 . . . . A 53 GLU HA . 34618 1 389 . 1 . 1 53 53 GLU HB2 H 1 1.715 0.005 . 2 . . . . A 53 GLU HB2 . 34618 1 390 . 1 . 1 53 53 GLU HB3 H 1 1.286 0.001 . 2 . . . . A 53 GLU HB3 . 34618 1 391 . 1 . 1 53 53 GLU HG2 H 1 1.666 0.002 . 2 . . . . A 53 GLU HG2 . 34618 1 392 . 1 . 1 53 53 GLU HG3 H 1 1.402 0.001 . 2 . . . . A 53 GLU HG3 . 34618 1 393 . 1 . 1 53 53 GLU C C 13 178.319 0.001 . 1 . . . . A 53 GLU C . 34618 1 394 . 1 . 1 53 53 GLU CA C 13 58.505 0.028 . 1 . . . . A 53 GLU CA . 34618 1 395 . 1 . 1 53 53 GLU CB C 13 30.460 0.014 . 1 . . . . A 53 GLU CB . 34618 1 396 . 1 . 1 53 53 GLU CG C 13 35.143 0.024 . 1 . . . . A 53 GLU CG . 34618 1 397 . 1 . 1 53 53 GLU N N 15 116.671 0.003 . 1 . . . . A 53 GLU N . 34618 1 398 . 1 . 1 54 54 HIS H H 1 7.840 0.005 . 1 . . . . A 54 HIS H . 34618 1 399 . 1 . 1 54 54 HIS HA H 1 4.645 0.003 . 1 . . . . A 54 HIS HA . 34618 1 400 . 1 . 1 54 54 HIS HB2 H 1 2.176 0.003 . 2 . . . . A 54 HIS HB2 . 34618 1 401 . 1 . 1 54 54 HIS HB3 H 1 2.371 0.003 . 2 . . . . A 54 HIS HB3 . 34618 1 402 . 1 . 1 54 54 HIS C C 13 178.508 0.001 . 1 . . . . A 54 HIS C . 34618 1 403 . 1 . 1 54 54 HIS CA C 13 57.854 0.001 . 1 . . . . A 54 HIS CA . 34618 1 404 . 1 . 1 54 54 HIS CB C 13 34.347 0.022 . 1 . . . . A 54 HIS CB . 34618 1 405 . 1 . 1 54 54 HIS N N 15 111.499 0.003 . 1 . . . . A 54 HIS N . 34618 1 406 . 1 . 1 55 55 CYS H H 1 7.523 0.006 . 1 . . . . A 55 CYS H . 34618 1 407 . 1 . 1 55 55 CYS HA H 1 3.771 0.002 . 1 . . . . A 55 CYS HA . 34618 1 408 . 1 . 1 55 55 CYS HB2 H 1 0.984 0.007 . 2 . . . . A 55 CYS HB2 . 34618 1 409 . 1 . 1 55 55 CYS HB3 H 1 0.376 0.003 . 2 . . . . A 55 CYS HB3 . 34618 1 410 . 1 . 1 55 55 CYS C C 13 177.362 0.001 . 1 . . . . A 55 CYS C . 34618 1 411 . 1 . 1 55 55 CYS CA C 13 54.377 0.001 . 1 . . . . A 55 CYS CA . 34618 1 412 . 1 . 1 55 55 CYS CB C 13 36.165 0.015 . 1 . . . . A 55 CYS CB . 34618 1 413 . 1 . 1 55 55 CYS N N 15 115.451 0.004 . 1 . . . . A 55 CYS N . 34618 1 414 . 1 . 1 56 56 VAL H H 1 7.480 0.003 . 1 . . . . A 56 VAL H . 34618 1 415 . 1 . 1 56 56 VAL HA H 1 3.945 0.003 . 1 . . . . A 56 VAL HA . 34618 1 416 . 1 . 1 56 56 VAL HB H 1 2.091 0.004 . 1 . . . . A 56 VAL HB . 34618 1 417 . 1 . 1 56 56 VAL HG11 H 1 1.179 0.002 . 2 . . . . A 56 VAL HG11 . 34618 1 418 . 1 . 1 56 56 VAL HG12 H 1 1.179 0.002 . 2 . . . . A 56 VAL HG12 . 34618 1 419 . 1 . 1 56 56 VAL HG13 H 1 1.179 0.002 . 2 . . . . A 56 VAL HG13 . 34618 1 420 . 1 . 1 56 56 VAL HG21 H 1 1.357 0.005 . 2 . . . . A 56 VAL HG21 . 34618 1 421 . 1 . 1 56 56 VAL HG22 H 1 1.357 0.005 . 2 . . . . A 56 VAL HG22 . 34618 1 422 . 1 . 1 56 56 VAL HG23 H 1 1.357 0.005 . 2 . . . . A 56 VAL HG23 . 34618 1 423 . 1 . 1 56 56 VAL C C 13 178.098 0.001 . 1 . . . . A 56 VAL C . 34618 1 424 . 1 . 1 56 56 VAL CA C 13 65.595 0.023 . 1 . . . . A 56 VAL CA . 34618 1 425 . 1 . 1 56 56 VAL CB C 13 32.121 0.001 . 1 . . . . A 56 VAL CB . 34618 1 426 . 1 . 1 56 56 VAL CG1 C 13 20.527 0.022 . 2 . . . . A 56 VAL CG1 . 34618 1 427 . 1 . 1 56 56 VAL CG2 C 13 23.150 0.021 . 2 . . . . A 56 VAL CG2 . 34618 1 428 . 1 . 1 56 56 VAL N N 15 124.246 0.004 . 1 . . . . A 56 VAL N . 34618 1 429 . 1 . 1 57 57 ARG H H 1 8.546 0.005 . 1 . . . . A 57 ARG H . 34618 1 430 . 1 . 1 57 57 ARG HA H 1 4.446 0.001 . 1 . . . . A 57 ARG HA . 34618 1 431 . 1 . 1 57 57 ARG HB2 H 1 1.461 0.005 . 2 . . . . A 57 ARG HB2 . 34618 1 432 . 1 . 1 57 57 ARG HB3 H 1 1.818 0.005 . 2 . . . . A 57 ARG HB3 . 34618 1 433 . 1 . 1 57 57 ARG HD2 H 1 3.215 0.004 . 2 . . . . A 57 ARG HD2 . 34618 1 434 . 1 . 1 57 57 ARG HD3 H 1 3.422 0.001 . 2 . . . . A 57 ARG HD3 . 34618 1 435 . 1 . 1 57 57 ARG C C 13 176.741 0.001 . 1 . . . . A 57 ARG C . 34618 1 436 . 1 . 1 57 57 ARG CA C 13 58.512 0.025 . 1 . . . . A 57 ARG CA . 34618 1 437 . 1 . 1 57 57 ARG CB C 13 27.844 0.004 . 1 . . . . A 57 ARG CB . 34618 1 438 . 1 . 1 57 57 ARG CD C 13 43.060 0.001 . 1 . . . . A 57 ARG CD . 34618 1 439 . 1 . 1 57 57 ARG N N 15 118.521 0.005 . 1 . . . . A 57 ARG N . 34618 1 440 . 1 . 1 58 58 CYS H H 1 7.521 0.005 . 1 . . . . A 58 CYS H . 34618 1 441 . 1 . 1 58 58 CYS HA H 1 5.789 0.004 . 1 . . . . A 58 CYS HA . 34618 1 442 . 1 . 1 58 58 CYS HB2 H 1 2.827 0.001 . 2 . . . . A 58 CYS HB2 . 34618 1 443 . 1 . 1 58 58 CYS HB3 H 1 2.827 0.001 . 2 . . . . A 58 CYS HB3 . 34618 1 444 . 1 . 1 58 58 CYS C C 13 175.611 0.001 . 1 . . . . A 58 CYS C . 34618 1 445 . 1 . 1 58 58 CYS CA C 13 56.100 0.014 . 1 . . . . A 58 CYS CA . 34618 1 446 . 1 . 1 58 58 CYS CB C 13 43.594 0.001 . 1 . . . . A 58 CYS CB . 34618 1 447 . 1 . 1 58 58 CYS N N 15 113.828 0.002 . 1 . . . . A 58 CYS N . 34618 1 448 . 1 . 1 59 59 HIS H H 1 10.377 0.010 . 1 . . . . A 59 HIS H . 34618 1 449 . 1 . 1 59 59 HIS HA H 1 4.877 0.001 . 1 . . . . A 59 HIS HA . 34618 1 450 . 1 . 1 59 59 HIS HB2 H 1 3.072 0.001 . 2 . . . . A 59 HIS HB2 . 34618 1 451 . 1 . 1 59 59 HIS HB3 H 1 2.999 0.001 . 2 . . . . A 59 HIS HB3 . 34618 1 452 . 1 . 1 59 59 HIS C C 13 176.021 0.001 . 1 . . . . A 59 HIS C . 34618 1 453 . 1 . 1 59 59 HIS CA C 13 54.145 0.001 . 1 . . . . A 59 HIS CA . 34618 1 454 . 1 . 1 59 59 HIS CB C 13 29.917 0.002 . 1 . . . . A 59 HIS CB . 34618 1 455 . 1 . 1 59 59 HIS N N 15 115.233 0.003 . 1 . . . . A 59 HIS N . 34618 1 456 . 1 . 1 60 60 GLY H H 1 9.706 0.004 . 1 . . . . A 60 GLY H . 34618 1 457 . 1 . 1 60 60 GLY HA2 H 1 4.628 0.001 . 2 . . . . A 60 GLY HA2 . 34618 1 458 . 1 . 1 60 60 GLY HA3 H 1 5.604 0.004 . 2 . . . . A 60 GLY HA3 . 34618 1 459 . 1 . 1 60 60 GLY C C 13 178.598 0.001 . 1 . . . . A 60 GLY C . 34618 1 460 . 1 . 1 60 60 GLY CA C 13 45.823 0.006 . 1 . . . . A 60 GLY CA . 34618 1 461 . 1 . 1 60 60 GLY N N 15 109.029 0.003 . 1 . . . . A 60 GLY N . 34618 1 462 . 1 . 1 61 61 GLU H H 1 10.064 0.001 . 1 . . . . A 61 GLU H . 34618 1 463 . 1 . 1 61 61 GLU HA H 1 4.495 0.004 . 1 . . . . A 61 GLU HA . 34618 1 464 . 1 . 1 61 61 GLU HB2 H 1 2.426 0.001 . 2 . . . . A 61 GLU HB2 . 34618 1 465 . 1 . 1 61 61 GLU HB3 H 1 2.426 0.001 . 2 . . . . A 61 GLU HB3 . 34618 1 466 . 1 . 1 61 61 GLU HG2 H 1 2.591 0.004 . 2 . . . . A 61 GLU HG2 . 34618 1 467 . 1 . 1 61 61 GLU HG3 H 1 2.662 0.001 . 2 . . . . A 61 GLU HG3 . 34618 1 468 . 1 . 1 61 61 GLU CA C 13 60.573 0.001 . 1 . . . . A 61 GLU CA . 34618 1 469 . 1 . 1 61 61 GLU CB C 13 30.492 0.028 . 1 . . . . A 61 GLU CB . 34618 1 470 . 1 . 1 61 61 GLU CG C 13 36.923 0.002 . 1 . . . . A 61 GLU CG . 34618 1 471 . 1 . 1 61 61 GLU N N 15 125.675 0.001 . 1 . . . . A 61 GLU N . 34618 1 472 . 1 . 1 62 62 THR H H 1 9.124 0.003 . 1 . . . . A 62 THR H . 34618 1 473 . 1 . 1 62 62 THR HA H 1 4.678 0.002 . 1 . . . . A 62 THR HA . 34618 1 474 . 1 . 1 62 62 THR HB H 1 4.944 0.002 . 1 . . . . A 62 THR HB . 34618 1 475 . 1 . 1 62 62 THR HG21 H 1 1.490 0.005 . 1 . . . . A 62 THR HG21 . 34618 1 476 . 1 . 1 62 62 THR HG22 H 1 1.490 0.005 . 1 . . . . A 62 THR HG22 . 34618 1 477 . 1 . 1 62 62 THR HG23 H 1 1.490 0.005 . 1 . . . . A 62 THR HG23 . 34618 1 478 . 1 . 1 62 62 THR C C 13 177.874 0.001 . 1 . . . . A 62 THR C . 34618 1 479 . 1 . 1 62 62 THR CA C 13 61.312 0.001 . 1 . . . . A 62 THR CA . 34618 1 480 . 1 . 1 62 62 THR CB C 13 69.385 0.019 . 1 . . . . A 62 THR CB . 34618 1 481 . 1 . 1 62 62 THR CG2 C 13 22.293 0.013 . 1 . . . . A 62 THR CG2 . 34618 1 482 . 1 . 1 62 62 THR N N 15 106.700 0.003 . 1 . . . . A 62 THR N . 34618 1 483 . 1 . 1 63 63 LEU H H 1 8.156 0.002 . 1 . . . . A 63 LEU H . 34618 1 484 . 1 . 1 63 63 LEU HA H 1 5.446 0.003 . 1 . . . . A 63 LEU HA . 34618 1 485 . 1 . 1 63 63 LEU HB2 H 1 3.243 0.005 . 2 . . . . A 63 LEU HB2 . 34618 1 486 . 1 . 1 63 63 LEU HB3 H 1 2.733 0.001 . 2 . . . . A 63 LEU HB3 . 34618 1 487 . 1 . 1 63 63 LEU HG H 1 2.453 0.003 . 1 . . . . A 63 LEU HG . 34618 1 488 . 1 . 1 63 63 LEU HD11 H 1 0.822 0.006 . 2 . . . . A 63 LEU HD11 . 34618 1 489 . 1 . 1 63 63 LEU HD12 H 1 0.822 0.006 . 2 . . . . A 63 LEU HD12 . 34618 1 490 . 1 . 1 63 63 LEU HD13 H 1 0.822 0.006 . 2 . . . . A 63 LEU HD13 . 34618 1 491 . 1 . 1 63 63 LEU HD21 H 1 0.802 0.005 . 2 . . . . A 63 LEU HD21 . 34618 1 492 . 1 . 1 63 63 LEU HD22 H 1 0.802 0.005 . 2 . . . . A 63 LEU HD22 . 34618 1 493 . 1 . 1 63 63 LEU HD23 H 1 0.802 0.005 . 2 . . . . A 63 LEU HD23 . 34618 1 494 . 1 . 1 63 63 LEU C C 13 174.771 0.001 . 1 . . . . A 63 LEU C . 34618 1 495 . 1 . 1 63 63 LEU CA C 13 61.672 0.024 . 1 . . . . A 63 LEU CA . 34618 1 496 . 1 . 1 63 63 LEU CB C 13 38.057 0.025 . 1 . . . . A 63 LEU CB . 34618 1 497 . 1 . 1 63 63 LEU CG C 13 31.349 0.001 . 1 . . . . A 63 LEU CG . 34618 1 498 . 1 . 1 63 63 LEU CD1 C 13 24.525 0.024 . 2 . . . . A 63 LEU CD1 . 34618 1 499 . 1 . 1 63 63 LEU CD2 C 13 27.379 0.013 . 2 . . . . A 63 LEU CD2 . 34618 1 500 . 1 . 1 63 63 LEU N N 15 114.633 0.003 . 1 . . . . A 63 LEU N . 34618 1 501 . 1 . 1 64 64 ARG H H 1 9.270 0.005 . 1 . . . . A 64 ARG H . 34618 1 502 . 1 . 1 64 64 ARG HA H 1 5.505 0.006 . 1 . . . . A 64 ARG HA . 34618 1 503 . 1 . 1 64 64 ARG HB2 H 1 2.242 0.001 . 2 . . . . A 64 ARG HB2 . 34618 1 504 . 1 . 1 64 64 ARG HB3 H 1 2.582 0.004 . 2 . . . . A 64 ARG HB3 . 34618 1 505 . 1 . 1 64 64 ARG HG2 H 1 2.216 0.002 . 2 . . . . A 64 ARG HG2 . 34618 1 506 . 1 . 1 64 64 ARG HG3 H 1 2.116 0.001 . 2 . . . . A 64 ARG HG3 . 34618 1 507 . 1 . 1 64 64 ARG HD2 H 1 3.475 0.002 . 2 . . . . A 64 ARG HD2 . 34618 1 508 . 1 . 1 64 64 ARG HD3 H 1 3.727 0.005 . 2 . . . . A 64 ARG HD3 . 34618 1 509 . 1 . 1 64 64 ARG C C 13 178.382 0.001 . 1 . . . . A 64 ARG C . 34618 1 510 . 1 . 1 64 64 ARG CA C 13 57.252 0.010 . 1 . . . . A 64 ARG CA . 34618 1 511 . 1 . 1 64 64 ARG CB C 13 30.190 0.001 . 1 . . . . A 64 ARG CB . 34618 1 512 . 1 . 1 64 64 ARG CG C 13 26.816 0.045 . 1 . . . . A 64 ARG CG . 34618 1 513 . 1 . 1 64 64 ARG CD C 13 43.307 0.009 . 1 . . . . A 64 ARG CD . 34618 1 514 . 1 . 1 64 64 ARG N N 15 116.875 0.003 . 1 . . . . A 64 ARG N . 34618 1 515 . 1 . 1 65 65 GLY H H 1 10.507 0.004 . 1 . . . . A 65 GLY H . 34618 1 516 . 1 . 1 65 65 GLY HA2 H 1 5.101 0.001 . 2 . . . . A 65 GLY HA2 . 34618 1 517 . 1 . 1 65 65 GLY HA3 H 1 4.985 0.003 . 2 . . . . A 65 GLY HA3 . 34618 1 518 . 1 . 1 65 65 GLY C C 13 178.161 0.001 . 1 . . . . A 65 GLY C . 34618 1 519 . 1 . 1 65 65 GLY CA C 13 47.607 0.009 . 1 . . . . A 65 GLY CA . 34618 1 520 . 1 . 1 65 65 GLY N N 15 108.469 0.021 . 1 . . . . A 65 GLY N . 34618 1 521 . 1 . 1 66 66 ASP H H 1 8.675 0.002 . 1 . . . . A 66 ASP H . 34618 1 522 . 1 . 1 66 66 ASP HA H 1 4.958 0.001 . 1 . . . . A 66 ASP HA . 34618 1 523 . 1 . 1 66 66 ASP HB2 H 1 2.613 0.001 . 2 . . . . A 66 ASP HB2 . 34618 1 524 . 1 . 1 66 66 ASP HB3 H 1 3.257 0.003 . 2 . . . . A 66 ASP HB3 . 34618 1 525 . 1 . 1 66 66 ASP C C 13 173.734 0.001 . 1 . . . . A 66 ASP C . 34618 1 526 . 1 . 1 66 66 ASP CA C 13 52.737 0.015 . 1 . . . . A 66 ASP CA . 34618 1 527 . 1 . 1 66 66 ASP CB C 13 40.253 0.018 . 1 . . . . A 66 ASP CB . 34618 1 528 . 1 . 1 66 66 ASP N N 15 117.584 0.002 . 1 . . . . A 66 ASP N . 34618 1 529 . 1 . 1 67 67 GLY H H 1 7.734 0.005 . 1 . . . . A 67 GLY H . 34618 1 530 . 1 . 1 67 67 GLY HA2 H 1 3.862 0.004 . 2 . . . . A 67 GLY HA2 . 34618 1 531 . 1 . 1 67 67 GLY HA3 H 1 4.642 0.001 . 2 . . . . A 67 GLY HA3 . 34618 1 532 . 1 . 1 67 67 GLY C C 13 177.605 0.001 . 1 . . . . A 67 GLY C . 34618 1 533 . 1 . 1 67 67 GLY CA C 13 45.037 0.019 . 1 . . . . A 67 GLY CA . 34618 1 534 . 1 . 1 67 67 GLY N N 15 104.698 0.004 . 1 . . . . A 67 GLY N . 34618 1 535 . 1 . 1 68 68 PRO HA H 1 4.463 0.003 . 1 . . . . A 68 PRO HA . 34618 1 536 . 1 . 1 68 68 PRO HB2 H 1 2.238 0.001 . 2 . . . . A 68 PRO HB2 . 34618 1 537 . 1 . 1 68 68 PRO HB3 H 1 2.468 0.004 . 2 . . . . A 68 PRO HB3 . 34618 1 538 . 1 . 1 68 68 PRO HG2 H 1 2.239 0.001 . 2 . . . . A 68 PRO HG2 . 34618 1 539 . 1 . 1 68 68 PRO HG3 H 1 2.240 0.002 . 2 . . . . A 68 PRO HG3 . 34618 1 540 . 1 . 1 68 68 PRO C C 13 172.935 0.001 . 1 . . . . A 68 PRO C . 34618 1 541 . 1 . 1 68 68 PRO CA C 13 65.144 0.018 . 1 . . . . A 68 PRO CA . 34618 1 542 . 1 . 1 68 68 PRO CB C 13 31.852 0.009 . 1 . . . . A 68 PRO CB . 34618 1 543 . 1 . 1 68 68 PRO CG C 13 27.753 0.017 . 1 . . . . A 68 PRO CG . 34618 1 544 . 1 . 1 68 68 PRO CD C 13 50.491 0.087 . 1 . . . . A 68 PRO CD . 34618 1 545 . 1 . 1 69 69 ASP H H 1 8.622 0.002 . 1 . . . . A 69 ASP H . 34618 1 546 . 1 . 1 69 69 ASP HA H 1 4.741 0.004 . 1 . . . . A 69 ASP HA . 34618 1 547 . 1 . 1 69 69 ASP HB2 H 1 2.690 0.001 . 2 . . . . A 69 ASP HB2 . 34618 1 548 . 1 . 1 69 69 ASP HB3 H 1 2.264 0.006 . 2 . . . . A 69 ASP HB3 . 34618 1 549 . 1 . 1 69 69 ASP C C 13 177.963 0.001 . 1 . . . . A 69 ASP C . 34618 1 550 . 1 . 1 69 69 ASP CA C 13 54.239 0.001 . 1 . . . . A 69 ASP CA . 34618 1 551 . 1 . 1 69 69 ASP CB C 13 41.154 0.024 . 1 . . . . A 69 ASP CB . 34618 1 552 . 1 . 1 69 69 ASP N N 15 116.107 0.003 . 1 . . . . A 69 ASP N . 34618 1 553 . 1 . 1 70 70 ALA H H 1 7.716 0.003 . 1 . . . . A 70 ALA H . 34618 1 554 . 1 . 1 70 70 ALA HA H 1 3.365 0.004 . 1 . . . . A 70 ALA HA . 34618 1 555 . 1 . 1 70 70 ALA HB1 H 1 1.334 0.005 . 1 . . . . A 70 ALA HB1 . 34618 1 556 . 1 . 1 70 70 ALA HB2 H 1 1.334 0.005 . 1 . . . . A 70 ALA HB2 . 34618 1 557 . 1 . 1 70 70 ALA HB3 H 1 1.334 0.005 . 1 . . . . A 70 ALA HB3 . 34618 1 558 . 1 . 1 70 70 ALA C C 13 175.886 0.001 . 1 . . . . A 70 ALA C . 34618 1 559 . 1 . 1 70 70 ALA CA C 13 53.273 0.025 . 1 . . . . A 70 ALA CA . 34618 1 560 . 1 . 1 70 70 ALA CB C 13 19.637 0.002 . 1 . . . . A 70 ALA CB . 34618 1 561 . 1 . 1 70 70 ALA N N 15 120.390 0.003 . 1 . . . . A 70 ALA N . 34618 1 562 . 1 . 1 71 71 HIS H H 1 7.155 0.003 . 1 . . . . A 71 HIS H . 34618 1 563 . 1 . 1 71 71 HIS HA H 1 4.092 0.001 . 1 . . . . A 71 HIS HA . 34618 1 564 . 1 . 1 71 71 HIS HB2 H 1 3.022 0.004 . 2 . . . . A 71 HIS HB2 . 34618 1 565 . 1 . 1 71 71 HIS HB3 H 1 3.072 0.001 . 2 . . . . A 71 HIS HB3 . 34618 1 566 . 1 . 1 71 71 HIS C C 13 178.405 0.001 . 1 . . . . A 71 HIS C . 34618 1 567 . 1 . 1 71 71 HIS CA C 13 57.496 0.001 . 1 . . . . A 71 HIS CA . 34618 1 568 . 1 . 1 71 71 HIS CB C 13 29.520 0.001 . 1 . . . . A 71 HIS CB . 34618 1 569 . 1 . 1 71 71 HIS N N 15 114.934 0.001 . 1 . . . . A 71 HIS N . 34618 1 570 . 1 . 1 72 72 ASP H H 1 8.212 0.003 . 1 . . . . A 72 ASP H . 34618 1 571 . 1 . 1 72 72 ASP HA H 1 4.110 0.001 . 1 . . . . A 72 ASP HA . 34618 1 572 . 1 . 1 72 72 ASP HB2 H 1 2.443 0.001 . 2 . . . . A 72 ASP HB2 . 34618 1 573 . 1 . 1 72 72 ASP HB3 H 1 2.556 0.002 . 2 . . . . A 72 ASP HB3 . 34618 1 574 . 1 . 1 72 72 ASP C C 13 174.535 0.001 . 1 . . . . A 72 ASP C . 34618 1 575 . 1 . 1 72 72 ASP CA C 13 54.935 0.001 . 1 . . . . A 72 ASP CA . 34618 1 576 . 1 . 1 72 72 ASP CB C 13 39.949 0.017 . 1 . . . . A 72 ASP CB . 34618 1 577 . 1 . 1 72 72 ASP N N 15 116.389 0.004 . 1 . . . . A 72 ASP N . 34618 1 578 . 1 . 1 73 73 LEU H H 1 6.708 0.002 . 1 . . . . A 73 LEU H . 34618 1 579 . 1 . 1 73 73 LEU HA H 1 3.683 0.003 . 1 . . . . A 73 LEU HA . 34618 1 580 . 1 . 1 73 73 LEU HB2 H 1 0.523 0.004 . 2 . . . . A 73 LEU HB2 . 34618 1 581 . 1 . 1 73 73 LEU HB3 H 1 -0.038 0.003 . 2 . . . . A 73 LEU HB3 . 34618 1 582 . 1 . 1 73 73 LEU HG H 1 0.905 0.003 . 1 . . . . A 73 LEU HG . 34618 1 583 . 1 . 1 73 73 LEU HD11 H 1 -0.582 0.005 . 2 . . . . A 73 LEU HD11 . 34618 1 584 . 1 . 1 73 73 LEU HD12 H 1 -0.582 0.005 . 2 . . . . A 73 LEU HD12 . 34618 1 585 . 1 . 1 73 73 LEU HD13 H 1 -0.582 0.005 . 2 . . . . A 73 LEU HD13 . 34618 1 586 . 1 . 1 73 73 LEU HD21 H 1 0.019 0.002 . 2 . . . . A 73 LEU HD21 . 34618 1 587 . 1 . 1 73 73 LEU HD22 H 1 0.019 0.002 . 2 . . . . A 73 LEU HD22 . 34618 1 588 . 1 . 1 73 73 LEU HD23 H 1 0.019 0.002 . 2 . . . . A 73 LEU HD23 . 34618 1 589 . 1 . 1 73 73 LEU C C 13 174.934 0.001 . 1 . . . . A 73 LEU C . 34618 1 590 . 1 . 1 73 73 LEU CA C 13 54.685 0.024 . 1 . . . . A 73 LEU CA . 34618 1 591 . 1 . 1 73 73 LEU CB C 13 41.345 0.021 . 1 . . . . A 73 LEU CB . 34618 1 592 . 1 . 1 73 73 LEU CG C 13 25.890 0.001 . 1 . . . . A 73 LEU CG . 34618 1 593 . 1 . 1 73 73 LEU CD1 C 13 24.675 0.019 . 2 . . . . A 73 LEU CD1 . 34618 1 594 . 1 . 1 73 73 LEU CD2 C 13 22.111 0.019 . 2 . . . . A 73 LEU CD2 . 34618 1 595 . 1 . 1 73 73 LEU N N 15 118.937 0.005 . 1 . . . . A 73 LEU N . 34618 1 596 . 1 . 1 74 74 ASP H H 1 7.254 0.002 . 1 . . . . A 74 ASP H . 34618 1 597 . 1 . 1 74 74 ASP HA H 1 3.934 0.002 . 1 . . . . A 74 ASP HA . 34618 1 598 . 1 . 1 74 74 ASP HB2 H 1 2.240 0.002 . 2 . . . . A 74 ASP HB2 . 34618 1 599 . 1 . 1 74 74 ASP HB3 H 1 1.982 0.001 . 2 . . . . A 74 ASP HB3 . 34618 1 600 . 1 . 1 74 74 ASP C C 13 174.790 0.001 . 1 . . . . A 74 ASP C . 34618 1 601 . 1 . 1 74 74 ASP CA C 13 50.965 0.033 . 1 . . . . A 74 ASP CA . 34618 1 602 . 1 . 1 74 74 ASP CB C 13 44.054 0.019 . 1 . . . . A 74 ASP CB . 34618 1 603 . 1 . 1 74 74 ASP N N 15 120.861 0.003 . 1 . . . . A 74 ASP N . 34618 1 604 . 1 . 1 76 76 PRO HA H 1 3.380 0.005 . 1 . . . . A 76 PRO HA . 34618 1 605 . 1 . 1 76 76 PRO HB2 H 1 1.803 0.004 . 2 . . . . A 76 PRO HB2 . 34618 1 606 . 1 . 1 76 76 PRO HB3 H 1 1.254 0.003 . 2 . . . . A 76 PRO HB3 . 34618 1 607 . 1 . 1 76 76 PRO HG2 H 1 1.483 0.002 . 2 . . . . A 76 PRO HG2 . 34618 1 608 . 1 . 1 76 76 PRO HG3 H 1 1.639 0.001 . 2 . . . . A 76 PRO HG3 . 34618 1 609 . 1 . 1 76 76 PRO HD2 H 1 3.273 0.002 . 2 . . . . A 76 PRO HD2 . 34618 1 610 . 1 . 1 76 76 PRO HD3 H 1 2.992 0.003 . 2 . . . . A 76 PRO HD3 . 34618 1 611 . 1 . 1 76 76 PRO CA C 13 60.665 0.018 . 1 . . . . A 76 PRO CA . 34618 1 612 . 1 . 1 76 76 PRO CB C 13 31.882 0.037 . 1 . . . . A 76 PRO CB . 34618 1 613 . 1 . 1 76 76 PRO CG C 13 27.098 0.031 . 1 . . . . A 76 PRO CG . 34618 1 614 . 1 . 1 76 76 PRO CD C 13 49.406 0.002 . 1 . . . . A 76 PRO CD . 34618 1 615 . 1 . 1 77 77 VAL H H 1 7.447 0.004 . 1 . . . . A 77 VAL H . 34618 1 616 . 1 . 1 77 77 VAL HA H 1 3.917 0.001 . 1 . . . . A 77 VAL HA . 34618 1 617 . 1 . 1 77 77 VAL HB H 1 1.433 0.005 . 1 . . . . A 77 VAL HB . 34618 1 618 . 1 . 1 77 77 VAL HG11 H 1 -1.509 0.008 . 2 . . . . A 77 VAL HG11 . 34618 1 619 . 1 . 1 77 77 VAL HG12 H 1 -1.509 0.008 . 2 . . . . A 77 VAL HG12 . 34618 1 620 . 1 . 1 77 77 VAL HG13 H 1 -1.509 0.008 . 2 . . . . A 77 VAL HG13 . 34618 1 621 . 1 . 1 77 77 VAL HG21 H 1 0.506 0.006 . 2 . . . . A 77 VAL HG21 . 34618 1 622 . 1 . 1 77 77 VAL HG22 H 1 0.506 0.006 . 2 . . . . A 77 VAL HG22 . 34618 1 623 . 1 . 1 77 77 VAL HG23 H 1 0.506 0.006 . 2 . . . . A 77 VAL HG23 . 34618 1 624 . 1 . 1 77 77 VAL C C 13 175.991 0.001 . 1 . . . . A 77 VAL C . 34618 1 625 . 1 . 1 77 77 VAL CA C 13 64.619 0.001 . 1 . . . . A 77 VAL CA . 34618 1 626 . 1 . 1 77 77 VAL CB C 13 29.386 0.023 . 1 . . . . A 77 VAL CB . 34618 1 627 . 1 . 1 77 77 VAL CG1 C 13 22.877 0.031 . 2 . . . . A 77 VAL CG1 . 34618 1 628 . 1 . 1 77 77 VAL CG2 C 13 21.415 0.001 . 2 . . . . A 77 VAL CG2 . 34618 1 629 . 1 . 1 77 77 VAL N N 15 118.016 0.003 . 1 . . . . A 77 VAL N . 34618 1 630 . 1 . 1 78 78 ALA HA H 1 4.302 0.006 . 1 . . . . A 78 ALA HA . 34618 1 631 . 1 . 1 78 78 ALA HB1 H 1 1.612 0.004 . 1 . . . . A 78 ALA HB1 . 34618 1 632 . 1 . 1 78 78 ALA HB2 H 1 1.612 0.004 . 1 . . . . A 78 ALA HB2 . 34618 1 633 . 1 . 1 78 78 ALA HB3 H 1 1.612 0.004 . 1 . . . . A 78 ALA HB3 . 34618 1 634 . 1 . 1 78 78 ALA CA C 13 53.038 0.001 . 1 . . . . A 78 ALA CA . 34618 1 635 . 1 . 1 78 78 ALA CB C 13 21.745 0.011 . 1 . . . . A 78 ALA CB . 34618 1 636 . 1 . 1 79 79 ASP H H 1 9.347 0.003 . 1 . . . . A 79 ASP H . 34618 1 637 . 1 . 1 79 79 ASP HA H 1 5.656 0.008 . 1 . . . . A 79 ASP HA . 34618 1 638 . 1 . 1 79 79 ASP HB2 H 1 3.249 0.008 . 2 . . . . A 79 ASP HB2 . 34618 1 639 . 1 . 1 79 79 ASP HB3 H 1 3.494 0.006 . 2 . . . . A 79 ASP HB3 . 34618 1 640 . 1 . 1 79 79 ASP C C 13 177.548 0.001 . 1 . . . . A 79 ASP C . 34618 1 641 . 1 . 1 79 79 ASP CA C 13 55.077 0.035 . 1 . . . . A 79 ASP CA . 34618 1 642 . 1 . 1 79 79 ASP CB C 13 41.494 0.027 . 1 . . . . A 79 ASP CB . 34618 1 643 . 1 . 1 79 79 ASP N N 15 123.248 0.005 . 1 . . . . A 79 ASP N . 34618 1 644 . 1 . 1 80 80 LEU H H 1 10.222 0.006 . 1 . . . . A 80 LEU H . 34618 1 645 . 1 . 1 80 80 LEU HA H 1 5.189 0.006 . 1 . . . . A 80 LEU HA . 34618 1 646 . 1 . 1 80 80 LEU HB2 H 1 3.552 0.002 . 2 . . . . A 80 LEU HB2 . 34618 1 647 . 1 . 1 80 80 LEU HB3 H 1 2.245 0.002 . 2 . . . . A 80 LEU HB3 . 34618 1 648 . 1 . 1 80 80 LEU HG H 1 5.965 0.003 . 1 . . . . A 80 LEU HG . 34618 1 649 . 1 . 1 80 80 LEU HD11 H 1 2.390 0.006 . 2 . . . . A 80 LEU HD11 . 34618 1 650 . 1 . 1 80 80 LEU HD12 H 1 2.390 0.006 . 2 . . . . A 80 LEU HD12 . 34618 1 651 . 1 . 1 80 80 LEU HD13 H 1 2.390 0.006 . 2 . . . . A 80 LEU HD13 . 34618 1 652 . 1 . 1 80 80 LEU HD21 H 1 3.320 0.001 . 2 . . . . A 80 LEU HD21 . 34618 1 653 . 1 . 1 80 80 LEU HD22 H 1 3.320 0.001 . 2 . . . . A 80 LEU HD22 . 34618 1 654 . 1 . 1 80 80 LEU HD23 H 1 3.320 0.001 . 2 . . . . A 80 LEU HD23 . 34618 1 655 . 1 . 1 80 80 LEU C C 13 178.221 0.001 . 1 . . . . A 80 LEU C . 34618 1 656 . 1 . 1 80 80 LEU CA C 13 58.353 0.006 . 1 . . . . A 80 LEU CA . 34618 1 657 . 1 . 1 80 80 LEU CB C 13 44.040 0.001 . 1 . . . . A 80 LEU CB . 34618 1 658 . 1 . 1 80 80 LEU CG C 13 29.251 0.001 . 1 . . . . A 80 LEU CG . 34618 1 659 . 1 . 1 80 80 LEU CD1 C 13 26.818 0.001 . 2 . . . . A 80 LEU CD1 . 34618 1 660 . 1 . 1 80 80 LEU CD2 C 13 23.391 0.001 . 2 . . . . A 80 LEU CD2 . 34618 1 661 . 1 . 1 80 80 LEU N N 15 126.772 0.009 . 1 . . . . A 80 LEU N . 34618 1 662 . 1 . 1 81 81 VAL H H 1 8.838 0.003 . 1 . . . . A 81 VAL H . 34618 1 663 . 1 . 1 81 81 VAL HA H 1 3.836 0.004 . 1 . . . . A 81 VAL HA . 34618 1 664 . 1 . 1 81 81 VAL HB H 1 2.700 0.004 . 1 . . . . A 81 VAL HB . 34618 1 665 . 1 . 1 81 81 VAL HG11 H 1 1.350 0.006 . 2 . . . . A 81 VAL HG11 . 34618 1 666 . 1 . 1 81 81 VAL HG12 H 1 1.350 0.006 . 2 . . . . A 81 VAL HG12 . 34618 1 667 . 1 . 1 81 81 VAL HG13 H 1 1.350 0.006 . 2 . . . . A 81 VAL HG13 . 34618 1 668 . 1 . 1 81 81 VAL HG21 H 1 1.147 0.001 . 2 . . . . A 81 VAL HG21 . 34618 1 669 . 1 . 1 81 81 VAL HG22 H 1 1.147 0.001 . 2 . . . . A 81 VAL HG22 . 34618 1 670 . 1 . 1 81 81 VAL HG23 H 1 1.147 0.001 . 2 . . . . A 81 VAL HG23 . 34618 1 671 . 1 . 1 81 81 VAL C C 13 179.634 0.001 . 1 . . . . A 81 VAL C . 34618 1 672 . 1 . 1 81 81 VAL CA C 13 67.016 0.029 . 1 . . . . A 81 VAL CA . 34618 1 673 . 1 . 1 81 81 VAL CB C 13 31.716 0.030 . 1 . . . . A 81 VAL CB . 34618 1 674 . 1 . 1 81 81 VAL CG1 C 13 24.168 0.044 . 2 . . . . A 81 VAL CG1 . 34618 1 675 . 1 . 1 81 81 VAL CG2 C 13 22.145 0.022 . 2 . . . . A 81 VAL CG2 . 34618 1 676 . 1 . 1 81 81 VAL N N 15 121.253 0.003 . 1 . . . . A 81 VAL N . 34618 1 677 . 1 . 1 82 82 GLU H H 1 7.888 0.003 . 1 . . . . A 82 GLU H . 34618 1 678 . 1 . 1 82 82 GLU HA H 1 4.201 0.003 . 1 . . . . A 82 GLU HA . 34618 1 679 . 1 . 1 82 82 GLU HB2 H 1 2.125 0.003 . 2 . . . . A 82 GLU HB2 . 34618 1 680 . 1 . 1 82 82 GLU HB3 H 1 2.078 0.004 . 2 . . . . A 82 GLU HB3 . 34618 1 681 . 1 . 1 82 82 GLU HG2 H 1 2.149 0.006 . 2 . . . . A 82 GLU HG2 . 34618 1 682 . 1 . 1 82 82 GLU HG3 H 1 2.148 0.005 . 2 . . . . A 82 GLU HG3 . 34618 1 683 . 1 . 1 82 82 GLU C C 13 177.851 0.001 . 1 . . . . A 82 GLU C . 34618 1 684 . 1 . 1 82 82 GLU CA C 13 58.078 0.001 . 1 . . . . A 82 GLU CA . 34618 1 685 . 1 . 1 82 82 GLU CB C 13 30.252 0.002 . 1 . . . . A 82 GLU CB . 34618 1 686 . 1 . 1 82 82 GLU CG C 13 35.646 0.038 . 1 . . . . A 82 GLU CG . 34618 1 687 . 1 . 1 82 82 GLU N N 15 117.924 0.002 . 1 . . . . A 82 GLU N . 34618 1 688 . 1 . 1 83 83 HIS H H 1 8.220 0.004 . 1 . . . . A 83 HIS H . 34618 1 689 . 1 . 1 83 83 HIS HA H 1 4.788 0.006 . 1 . . . . A 83 HIS HA . 34618 1 690 . 1 . 1 83 83 HIS HB2 H 1 3.604 0.001 . 2 . . . . A 83 HIS HB2 . 34618 1 691 . 1 . 1 83 83 HIS HB3 H 1 3.416 0.002 . 2 . . . . A 83 HIS HB3 . 34618 1 692 . 1 . 1 83 83 HIS C C 13 178.881 0.001 . 1 . . . . A 83 HIS C . 34618 1 693 . 1 . 1 83 83 HIS CA C 13 59.072 0.001 . 1 . . . . A 83 HIS CA . 34618 1 694 . 1 . 1 83 83 HIS CB C 13 32.141 0.030 . 1 . . . . A 83 HIS CB . 34618 1 695 . 1 . 1 83 83 HIS N N 15 112.682 0.006 . 1 . . . . A 83 HIS N . 34618 1 696 . 1 . 1 84 84 ALA H H 1 8.777 0.004 . 1 . . . . A 84 ALA H . 34618 1 697 . 1 . 1 84 84 ALA HA H 1 4.376 0.004 . 1 . . . . A 84 ALA HA . 34618 1 698 . 1 . 1 84 84 ALA HB1 H 1 1.538 0.004 . 1 . . . . A 84 ALA HB1 . 34618 1 699 . 1 . 1 84 84 ALA HB2 H 1 1.538 0.004 . 1 . . . . A 84 ALA HB2 . 34618 1 700 . 1 . 1 84 84 ALA HB3 H 1 1.538 0.004 . 1 . . . . A 84 ALA HB3 . 34618 1 701 . 1 . 1 84 84 ALA C C 13 177.425 0.001 . 1 . . . . A 84 ALA C . 34618 1 702 . 1 . 1 84 84 ALA CA C 13 57.780 0.028 . 1 . . . . A 84 ALA CA . 34618 1 703 . 1 . 1 84 84 ALA CB C 13 15.584 0.023 . 1 . . . . A 84 ALA CB . 34618 1 704 . 1 . 1 84 84 ALA N N 15 122.321 0.004 . 1 . . . . A 84 ALA N . 34618 1 705 . 1 . 1 85 85 PRO HA H 1 4.294 0.001 . 1 . . . . A 85 PRO HA . 34618 1 706 . 1 . 1 85 85 PRO HB2 H 1 2.309 0.003 . 2 . . . . A 85 PRO HB2 . 34618 1 707 . 1 . 1 85 85 PRO HB3 H 1 1.240 0.008 . 2 . . . . A 85 PRO HB3 . 34618 1 708 . 1 . 1 85 85 PRO HG2 H 1 1.860 0.003 . 2 . . . . A 85 PRO HG2 . 34618 1 709 . 1 . 1 85 85 PRO HG3 H 1 1.860 0.003 . 2 . . . . A 85 PRO HG3 . 34618 1 710 . 1 . 1 85 85 PRO HD2 H 1 3.306 0.006 . 2 . . . . A 85 PRO HD2 . 34618 1 711 . 1 . 1 85 85 PRO HD3 H 1 3.712 0.003 . 2 . . . . A 85 PRO HD3 . 34618 1 712 . 1 . 1 85 85 PRO CA C 13 65.477 0.037 . 1 . . . . A 85 PRO CA . 34618 1 713 . 1 . 1 85 85 PRO CB C 13 31.627 0.003 . 1 . . . . A 85 PRO CB . 34618 1 714 . 1 . 1 85 85 PRO CG C 13 28.371 0.001 . 1 . . . . A 85 PRO CG . 34618 1 715 . 1 . 1 85 85 PRO CD C 13 51.778 0.008 . 1 . . . . A 85 PRO CD . 34618 1 716 . 1 . 1 86 86 HIS H H 1 7.436 0.004 . 1 . . . . A 86 HIS H . 34618 1 717 . 1 . 1 86 86 HIS HA H 1 4.570 0.001 . 1 . . . . A 86 HIS HA . 34618 1 718 . 1 . 1 86 86 HIS HB2 H 1 2.903 0.001 . 2 . . . . A 86 HIS HB2 . 34618 1 719 . 1 . 1 86 86 HIS HB3 H 1 3.129 0.002 . 2 . . . . A 86 HIS HB3 . 34618 1 720 . 1 . 1 86 86 HIS C C 13 176.900 0.001 . 1 . . . . A 86 HIS C . 34618 1 721 . 1 . 1 86 86 HIS CA C 13 55.474 0.001 . 1 . . . . A 86 HIS CA . 34618 1 722 . 1 . 1 86 86 HIS CB C 13 30.412 0.002 . 1 . . . . A 86 HIS CB . 34618 1 723 . 1 . 1 86 86 HIS N N 15 112.772 0.001 . 1 . . . . A 86 HIS N . 34618 1 724 . 1 . 1 87 87 HIS H H 1 7.830 0.003 . 1 . . . . A 87 HIS H . 34618 1 725 . 1 . 1 87 87 HIS HA H 1 5.257 0.003 . 1 . . . . A 87 HIS HA . 34618 1 726 . 1 . 1 87 87 HIS HB2 H 1 3.065 0.006 . 2 . . . . A 87 HIS HB2 . 34618 1 727 . 1 . 1 87 87 HIS HB3 H 1 2.754 0.008 . 2 . . . . A 87 HIS HB3 . 34618 1 728 . 1 . 1 87 87 HIS C C 13 174.377 0.001 . 1 . . . . A 87 HIS C . 34618 1 729 . 1 . 1 87 87 HIS CA C 13 53.875 0.024 . 1 . . . . A 87 HIS CA . 34618 1 730 . 1 . 1 87 87 HIS CB C 13 33.345 0.033 . 1 . . . . A 87 HIS CB . 34618 1 731 . 1 . 1 87 87 HIS N N 15 116.801 0.003 . 1 . . . . A 87 HIS N . 34618 1 732 . 1 . 1 88 88 SER H H 1 9.762 0.002 . 1 . . . . A 88 SER H . 34618 1 733 . 1 . 1 88 88 SER HA H 1 4.538 0.001 . 1 . . . . A 88 SER HA . 34618 1 734 . 1 . 1 88 88 SER HB2 H 1 4.106 0.007 . 2 . . . . A 88 SER HB2 . 34618 1 735 . 1 . 1 88 88 SER HB3 H 1 4.106 0.007 . 2 . . . . A 88 SER HB3 . 34618 1 736 . 1 . 1 88 88 SER C C 13 174.837 0.001 . 1 . . . . A 88 SER C . 34618 1 737 . 1 . 1 88 88 SER CA C 13 57.490 0.001 . 1 . . . . A 88 SER CA . 34618 1 738 . 1 . 1 88 88 SER CB C 13 65.211 0.001 . 1 . . . . A 88 SER CB . 34618 1 739 . 1 . 1 88 88 SER N N 15 120.976 0.006 . 1 . . . . A 88 SER N . 34618 1 740 . 1 . 1 89 89 ASP H H 1 9.433 0.003 . 1 . . . . A 89 ASP H . 34618 1 741 . 1 . 1 89 89 ASP HA H 1 4.174 0.006 . 1 . . . . A 89 ASP HA . 34618 1 742 . 1 . 1 89 89 ASP HB2 H 1 2.744 0.005 . 2 . . . . A 89 ASP HB2 . 34618 1 743 . 1 . 1 89 89 ASP HB3 H 1 2.941 0.005 . 2 . . . . A 89 ASP HB3 . 34618 1 744 . 1 . 1 89 89 ASP C C 13 174.557 0.001 . 1 . . . . A 89 ASP C . 34618 1 745 . 1 . 1 89 89 ASP CA C 13 58.356 0.001 . 1 . . . . A 89 ASP CA . 34618 1 746 . 1 . 1 89 89 ASP CB C 13 40.311 0.025 . 1 . . . . A 89 ASP CB . 34618 1 747 . 1 . 1 89 89 ASP N N 15 121.414 0.004 . 1 . . . . A 89 ASP N . 34618 1 748 . 1 . 1 90 90 GLY H H 1 9.085 0.001 . 1 . . . . A 90 GLY H . 34618 1 749 . 1 . 1 90 90 GLY HA2 H 1 3.906 0.004 . 2 . . . . A 90 GLY HA2 . 34618 1 750 . 1 . 1 90 90 GLY HA3 H 1 4.471 0.005 . 2 . . . . A 90 GLY HA3 . 34618 1 751 . 1 . 1 90 90 GLY C C 13 178.159 0.001 . 1 . . . . A 90 GLY C . 34618 1 752 . 1 . 1 90 90 GLY CA C 13 47.575 0.024 . 1 . . . . A 90 GLY CA . 34618 1 753 . 1 . 1 90 90 GLY N N 15 107.231 0.001 . 1 . . . . A 90 GLY N . 34618 1 754 . 1 . 1 91 91 ASP H H 1 7.660 0.003 . 1 . . . . A 91 ASP H . 34618 1 755 . 1 . 1 91 91 ASP HA H 1 4.082 0.003 . 1 . . . . A 91 ASP HA . 34618 1 756 . 1 . 1 91 91 ASP HB2 H 1 3.208 0.006 . 2 . . . . A 91 ASP HB2 . 34618 1 757 . 1 . 1 91 91 ASP HB3 H 1 2.844 0.008 . 2 . . . . A 91 ASP HB3 . 34618 1 758 . 1 . 1 91 91 ASP C C 13 176.637 0.001 . 1 . . . . A 91 ASP C . 34618 1 759 . 1 . 1 91 91 ASP CA C 13 56.478 0.016 . 1 . . . . A 91 ASP CA . 34618 1 760 . 1 . 1 91 91 ASP CB C 13 42.811 0.018 . 1 . . . . A 91 ASP CB . 34618 1 761 . 1 . 1 91 91 ASP N N 15 122.614 0.004 . 1 . . . . A 91 ASP N . 34618 1 762 . 1 . 1 92 92 LEU H H 1 7.975 0.002 . 1 . . . . A 92 LEU H . 34618 1 763 . 1 . 1 92 92 LEU HA H 1 3.294 0.002 . 1 . . . . A 92 LEU HA . 34618 1 764 . 1 . 1 92 92 LEU HB2 H 1 1.848 0.002 . 2 . . . . A 92 LEU HB2 . 34618 1 765 . 1 . 1 92 92 LEU HB3 H 1 0.529 0.008 . 2 . . . . A 92 LEU HB3 . 34618 1 766 . 1 . 1 92 92 LEU HG H 1 0.791 0.005 . 1 . . . . A 92 LEU HG . 34618 1 767 . 1 . 1 92 92 LEU HD11 H 1 0.565 0.005 . 2 . . . . A 92 LEU HD11 . 34618 1 768 . 1 . 1 92 92 LEU HD12 H 1 0.565 0.005 . 2 . . . . A 92 LEU HD12 . 34618 1 769 . 1 . 1 92 92 LEU HD13 H 1 0.565 0.005 . 2 . . . . A 92 LEU HD13 . 34618 1 770 . 1 . 1 92 92 LEU HD21 H 1 0.565 0.003 . 2 . . . . A 92 LEU HD21 . 34618 1 771 . 1 . 1 92 92 LEU HD22 H 1 0.565 0.003 . 2 . . . . A 92 LEU HD22 . 34618 1 772 . 1 . 1 92 92 LEU HD23 H 1 0.565 0.003 . 2 . . . . A 92 LEU HD23 . 34618 1 773 . 1 . 1 92 92 LEU C C 13 177.167 0.001 . 1 . . . . A 92 LEU C . 34618 1 774 . 1 . 1 92 92 LEU CA C 13 58.344 0.010 . 1 . . . . A 92 LEU CA . 34618 1 775 . 1 . 1 92 92 LEU CB C 13 42.613 0.025 . 1 . . . . A 92 LEU CB . 34618 1 776 . 1 . 1 92 92 LEU CG C 13 25.348 0.001 . 1 . . . . A 92 LEU CG . 34618 1 777 . 1 . 1 92 92 LEU CD1 C 13 22.886 0.016 . 2 . . . . A 92 LEU CD1 . 34618 1 778 . 1 . 1 92 92 LEU CD2 C 13 22.882 0.019 . 2 . . . . A 92 LEU CD2 . 34618 1 779 . 1 . 1 92 92 LEU N N 15 114.906 0.003 . 1 . . . . A 92 LEU N . 34618 1 780 . 1 . 1 93 93 ALA H H 1 8.306 0.004 . 1 . . . . A 93 ALA H . 34618 1 781 . 1 . 1 93 93 ALA HA H 1 2.696 0.003 . 1 . . . . A 93 ALA HA . 34618 1 782 . 1 . 1 93 93 ALA HB1 H 1 0.482 0.003 . 1 . . . . A 93 ALA HB1 . 34618 1 783 . 1 . 1 93 93 ALA HB2 H 1 0.482 0.003 . 1 . . . . A 93 ALA HB2 . 34618 1 784 . 1 . 1 93 93 ALA HB3 H 1 0.482 0.003 . 1 . . . . A 93 ALA HB3 . 34618 1 785 . 1 . 1 93 93 ALA C C 13 178.140 0.001 . 1 . . . . A 93 ALA C . 34618 1 786 . 1 . 1 93 93 ALA CA C 13 54.847 0.023 . 1 . . . . A 93 ALA CA . 34618 1 787 . 1 . 1 93 93 ALA CB C 13 18.147 0.022 . 1 . . . . A 93 ALA CB . 34618 1 788 . 1 . 1 93 93 ALA N N 15 118.309 0.002 . 1 . . . . A 93 ALA N . 34618 1 789 . 1 . 1 94 94 TYR H H 1 7.689 0.002 . 1 . . . . A 94 TYR H . 34618 1 790 . 1 . 1 94 94 TYR HA H 1 3.866 0.003 . 1 . . . . A 94 TYR HA . 34618 1 791 . 1 . 1 94 94 TYR HB2 H 1 3.112 0.008 . 2 . . . . A 94 TYR HB2 . 34618 1 792 . 1 . 1 94 94 TYR HB3 H 1 3.247 0.003 . 2 . . . . A 94 TYR HB3 . 34618 1 793 . 1 . 1 94 94 TYR HD1 H 1 7.028 0.006 . 1 . . . . A 94 TYR HD1 . 34618 1 794 . 1 . 1 94 94 TYR HD2 H 1 7.028 0.006 . 1 . . . . A 94 TYR HD2 . 34618 1 795 . 1 . 1 94 94 TYR C C 13 178.568 0.001 . 1 . . . . A 94 TYR C . 34618 1 796 . 1 . 1 94 94 TYR CA C 13 62.282 0.005 . 1 . . . . A 94 TYR CA . 34618 1 797 . 1 . 1 94 94 TYR CB C 13 38.586 0.025 . 1 . . . . A 94 TYR CB . 34618 1 798 . 1 . 1 94 94 TYR N N 15 118.884 0.001 . 1 . . . . A 94 TYR N . 34618 1 799 . 1 . 1 95 95 ARG H H 1 7.943 0.003 . 1 . . . . A 95 ARG H . 34618 1 800 . 1 . 1 95 95 ARG HA H 1 4.381 0.007 . 1 . . . . A 95 ARG HA . 34618 1 801 . 1 . 1 95 95 ARG HB2 H 1 1.410 0.005 . 2 . . . . A 95 ARG HB2 . 34618 1 802 . 1 . 1 95 95 ARG HB3 H 1 1.473 0.001 . 2 . . . . A 95 ARG HB3 . 34618 1 803 . 1 . 1 95 95 ARG HD2 H 1 2.043 0.001 . 2 . . . . A 95 ARG HD2 . 34618 1 804 . 1 . 1 95 95 ARG HD3 H 1 2.115 0.001 . 2 . . . . A 95 ARG HD3 . 34618 1 805 . 1 . 1 95 95 ARG C C 13 177.218 0.001 . 1 . . . . A 95 ARG C . 34618 1 806 . 1 . 1 95 95 ARG CA C 13 60.105 0.001 . 1 . . . . A 95 ARG CA . 34618 1 807 . 1 . 1 95 95 ARG CB C 13 29.186 0.001 . 1 . . . . A 95 ARG CB . 34618 1 808 . 1 . 1 95 95 ARG CD C 13 44.721 0.001 . 1 . . . . A 95 ARG CD . 34618 1 809 . 1 . 1 95 95 ARG N N 15 117.475 0.013 . 1 . . . . A 95 ARG N . 34618 1 810 . 1 . 1 96 96 VAL H H 1 6.903 0.004 . 1 . . . . A 96 VAL H . 34618 1 811 . 1 . 1 96 96 VAL HA H 1 2.348 0.007 . 1 . . . . A 96 VAL HA . 34618 1 812 . 1 . 1 96 96 VAL HB H 1 1.113 0.004 . 1 . . . . A 96 VAL HB . 34618 1 813 . 1 . 1 96 96 VAL HG11 H 1 -1.224 0.007 . 2 . . . . A 96 VAL HG11 . 34618 1 814 . 1 . 1 96 96 VAL HG12 H 1 -1.224 0.007 . 2 . . . . A 96 VAL HG12 . 34618 1 815 . 1 . 1 96 96 VAL HG13 H 1 -1.224 0.007 . 2 . . . . A 96 VAL HG13 . 34618 1 816 . 1 . 1 96 96 VAL HG21 H 1 -2.250 0.005 . 2 . . . . A 96 VAL HG21 . 34618 1 817 . 1 . 1 96 96 VAL HG22 H 1 -2.250 0.005 . 2 . . . . A 96 VAL HG22 . 34618 1 818 . 1 . 1 96 96 VAL HG23 H 1 -2.250 0.005 . 2 . . . . A 96 VAL HG23 . 34618 1 819 . 1 . 1 96 96 VAL C C 13 178.976 0.001 . 1 . . . . A 96 VAL C . 34618 1 820 . 1 . 1 96 96 VAL CA C 13 65.497 0.007 . 1 . . . . A 96 VAL CA . 34618 1 821 . 1 . 1 96 96 VAL CB C 13 30.086 0.022 . 1 . . . . A 96 VAL CB . 34618 1 822 . 1 . 1 96 96 VAL CG1 C 13 20.869 0.027 . 2 . . . . A 96 VAL CG1 . 34618 1 823 . 1 . 1 96 96 VAL CG2 C 13 21.771 0.022 . 2 . . . . A 96 VAL CG2 . 34618 1 824 . 1 . 1 96 96 VAL N N 15 114.827 0.006 . 1 . . . . A 96 VAL N . 34618 1 825 . 1 . 1 97 97 ARG H H 1 8.455 0.006 . 1 . . . . A 97 ARG H . 34618 1 826 . 1 . 1 97 97 ARG HA H 1 3.506 0.006 . 1 . . . . A 97 ARG HA . 34618 1 827 . 1 . 1 97 97 ARG HB2 H 1 1.763 0.005 . 2 . . . . A 97 ARG HB2 . 34618 1 828 . 1 . 1 97 97 ARG HB3 H 1 1.817 0.005 . 2 . . . . A 97 ARG HB3 . 34618 1 829 . 1 . 1 97 97 ARG HG2 H 1 1.405 0.009 . 2 . . . . A 97 ARG HG2 . 34618 1 830 . 1 . 1 97 97 ARG HG3 H 1 1.493 0.001 . 2 . . . . A 97 ARG HG3 . 34618 1 831 . 1 . 1 97 97 ARG HD2 H 1 3.143 0.004 . 2 . . . . A 97 ARG HD2 . 34618 1 832 . 1 . 1 97 97 ARG HD3 H 1 3.189 0.001 . 2 . . . . A 97 ARG HD3 . 34618 1 833 . 1 . 1 97 97 ARG C C 13 176.168 0.001 . 1 . . . . A 97 ARG C . 34618 1 834 . 1 . 1 97 97 ARG CA C 13 60.165 0.004 . 1 . . . . A 97 ARG CA . 34618 1 835 . 1 . 1 97 97 ARG CB C 13 31.971 0.003 . 1 . . . . A 97 ARG CB . 34618 1 836 . 1 . 1 97 97 ARG CG C 13 28.667 0.001 . 1 . . . . A 97 ARG CG . 34618 1 837 . 1 . 1 97 97 ARG CD C 13 43.510 0.001 . 1 . . . . A 97 ARG CD . 34618 1 838 . 1 . 1 97 97 ARG N N 15 119.882 0.004 . 1 . . . . A 97 ARG N . 34618 1 839 . 1 . 1 98 98 ILE H H 1 8.928 0.004 . 1 . . . . A 98 ILE H . 34618 1 840 . 1 . 1 98 98 ILE HA H 1 4.650 0.003 . 1 . . . . A 98 ILE HA . 34618 1 841 . 1 . 1 98 98 ILE HB H 1 2.066 0.003 . 1 . . . . A 98 ILE HB . 34618 1 842 . 1 . 1 98 98 ILE HG12 H 1 1.273 0.001 . 1 . . . . A 98 ILE HG12 . 34618 1 843 . 1 . 1 98 98 ILE HG13 H 1 1.273 0.001 . 1 . . . . A 98 ILE HG13 . 34618 1 844 . 1 . 1 98 98 ILE HG21 H 1 1.428 0.001 . 1 . . . . A 98 ILE HG21 . 34618 1 845 . 1 . 1 98 98 ILE HG22 H 1 1.428 0.001 . 1 . . . . A 98 ILE HG22 . 34618 1 846 . 1 . 1 98 98 ILE HG23 H 1 1.428 0.001 . 1 . . . . A 98 ILE HG23 . 34618 1 847 . 1 . 1 98 98 ILE HD11 H 1 0.901 0.001 . 1 . . . . A 98 ILE HD11 . 34618 1 848 . 1 . 1 98 98 ILE HD12 H 1 0.901 0.001 . 1 . . . . A 98 ILE HD12 . 34618 1 849 . 1 . 1 98 98 ILE HD13 H 1 0.901 0.001 . 1 . . . . A 98 ILE HD13 . 34618 1 850 . 1 . 1 98 98 ILE C C 13 178.133 0.001 . 1 . . . . A 98 ILE C . 34618 1 851 . 1 . 1 98 98 ILE CA C 13 60.936 0.001 . 1 . . . . A 98 ILE CA . 34618 1 852 . 1 . 1 98 98 ILE CB C 13 38.581 0.009 . 1 . . . . A 98 ILE CB . 34618 1 853 . 1 . 1 98 98 ILE CG1 C 13 27.442 0.001 . 1 . . . . A 98 ILE CG1 . 34618 1 854 . 1 . 1 98 98 ILE CG2 C 13 17.888 0.001 . 1 . . . . A 98 ILE CG2 . 34618 1 855 . 1 . 1 98 98 ILE CD1 C 13 10.327 0.031 . 1 . . . . A 98 ILE CD1 . 34618 1 856 . 1 . 1 98 98 ILE N N 15 117.254 0.006 . 1 . . . . A 98 ILE N . 34618 1 857 . 1 . 1 99 99 GLY H H 1 8.848 0.001 . 1 . . . . A 99 GLY H . 34618 1 858 . 1 . 1 99 99 GLY HA2 H 1 7.405 0.001 . 2 . . . . A 99 GLY HA2 . 34618 1 859 . 1 . 1 99 99 GLY HA3 H 1 6.833 0.004 . 2 . . . . A 99 GLY HA3 . 34618 1 860 . 1 . 1 99 99 GLY C C 13 178.867 0.001 . 1 . . . . A 99 GLY C . 34618 1 861 . 1 . 1 99 99 GLY CA C 13 46.336 0.029 . 1 . . . . A 99 GLY CA . 34618 1 862 . 1 . 1 99 99 GLY N N 15 109.176 0.004 . 1 . . . . A 99 GLY N . 34618 1 863 . 1 . 1 100 100 ARG H H 1 10.935 0.002 . 1 . . . . A 100 ARG H . 34618 1 864 . 1 . 1 100 100 ARG HA H 1 4.500 0.003 . 1 . . . . A 100 ARG HA . 34618 1 865 . 1 . 1 100 100 ARG HB2 H 1 1.320 0.004 . 2 . . . . A 100 ARG HB2 . 34618 1 866 . 1 . 1 100 100 ARG HB3 H 1 0.811 0.006 . 2 . . . . A 100 ARG HB3 . 34618 1 867 . 1 . 1 100 100 ARG HG2 H 1 1.320 0.006 . 2 . . . . A 100 ARG HG2 . 34618 1 868 . 1 . 1 100 100 ARG HG3 H 1 1.320 0.006 . 2 . . . . A 100 ARG HG3 . 34618 1 869 . 1 . 1 100 100 ARG HD2 H 1 1.773 0.002 . 2 . . . . A 100 ARG HD2 . 34618 1 870 . 1 . 1 100 100 ARG HD3 H 1 2.231 0.003 . 2 . . . . A 100 ARG HD3 . 34618 1 871 . 1 . 1 100 100 ARG C C 13 173.135 0.001 . 1 . . . . A 100 ARG C . 34618 1 872 . 1 . 1 100 100 ARG CA C 13 58.962 0.027 . 1 . . . . A 100 ARG CA . 34618 1 873 . 1 . 1 100 100 ARG CB C 13 31.497 0.012 . 1 . . . . A 100 ARG CB . 34618 1 874 . 1 . 1 100 100 ARG CG C 13 26.820 0.001 . 1 . . . . A 100 ARG CG . 34618 1 875 . 1 . 1 100 100 ARG CD C 13 43.096 0.012 . 1 . . . . A 100 ARG CD . 34618 1 876 . 1 . 1 100 100 ARG N N 15 116.690 0.001 . 1 . . . . A 100 ARG N . 34618 1 877 . 1 . 1 102 102 PRO HA H 1 4.227 0.004 . 1 . . . . A 102 PRO HA . 34618 1 878 . 1 . 1 102 102 PRO HB2 H 1 0.425 0.002 . 2 . . . . A 102 PRO HB2 . 34618 1 879 . 1 . 1 102 102 PRO HB3 H 1 1.650 0.002 . 2 . . . . A 102 PRO HB3 . 34618 1 880 . 1 . 1 102 102 PRO HG2 H 1 0.224 0.001 . 2 . . . . A 102 PRO HG2 . 34618 1 881 . 1 . 1 102 102 PRO HG3 H 1 1.190 0.002 . 2 . . . . A 102 PRO HG3 . 34618 1 882 . 1 . 1 102 102 PRO HD2 H 1 3.285 0.002 . 2 . . . . A 102 PRO HD2 . 34618 1 883 . 1 . 1 102 102 PRO HD3 H 1 3.342 0.001 . 2 . . . . A 102 PRO HD3 . 34618 1 884 . 1 . 1 102 102 PRO CA C 13 63.073 0.001 . 1 . . . . A 102 PRO CA . 34618 1 885 . 1 . 1 102 102 PRO CB C 13 31.895 0.001 . 1 . . . . A 102 PRO CB . 34618 1 886 . 1 . 1 102 102 PRO CG C 13 25.927 0.002 . 1 . . . . A 102 PRO CG . 34618 1 887 . 1 . 1 102 102 PRO CD C 13 50.549 0.001 . 1 . . . . A 102 PRO CD . 34618 1 888 . 1 . 1 103 103 MET H H 1 7.906 0.003 . 1 . . . . A 103 MET H . 34618 1 889 . 1 . 1 103 103 MET HE1 H 1 0.713 0.001 . 1 . . . . A 103 MET HE1 . 34618 1 890 . 1 . 1 103 103 MET HE2 H 1 0.713 0.001 . 1 . . . . A 103 MET HE2 . 34618 1 891 . 1 . 1 103 103 MET HE3 H 1 0.713 0.001 . 1 . . . . A 103 MET HE3 . 34618 1 892 . 1 . 1 103 103 MET C C 13 176.286 0.001 . 1 . . . . A 103 MET C . 34618 1 893 . 1 . 1 103 103 MET CA C 13 56.670 0.056 . 1 . . . . A 103 MET CA . 34618 1 894 . 1 . 1 103 103 MET CE C 13 15.913 0.001 . 1 . . . . A 103 MET CE . 34618 1 895 . 1 . 1 103 103 MET N N 15 119.991 0.018 . 1 . . . . A 103 MET N . 34618 1 896 . 1 . 1 104 104 PRO HA H 1 5.988 0.003 . 1 . . . . A 104 PRO HA . 34618 1 897 . 1 . 1 104 104 PRO HB2 H 1 3.104 0.010 . 2 . . . . A 104 PRO HB2 . 34618 1 898 . 1 . 1 104 104 PRO HB3 H 1 3.459 0.004 . 2 . . . . A 104 PRO HB3 . 34618 1 899 . 1 . 1 104 104 PRO HG2 H 1 3.811 0.003 . 2 . . . . A 104 PRO HG2 . 34618 1 900 . 1 . 1 104 104 PRO HG3 H 1 3.970 0.003 . 2 . . . . A 104 PRO HG3 . 34618 1 901 . 1 . 1 104 104 PRO CA C 13 65.790 0.009 . 1 . . . . A 104 PRO CA . 34618 1 902 . 1 . 1 104 104 PRO CB C 13 33.490 0.017 . 1 . . . . A 104 PRO CB . 34618 1 903 . 1 . 1 104 104 PRO CG C 13 30.720 0.026 . 1 . . . . A 104 PRO CG . 34618 1 904 . 1 . 1 105 105 GLY H H 1 9.313 0.004 . 1 . . . . A 105 GLY H . 34618 1 905 . 1 . 1 105 105 GLY HA2 H 1 4.242 0.003 . 2 . . . . A 105 GLY HA2 . 34618 1 906 . 1 . 1 105 105 GLY HA3 H 1 5.946 0.007 . 2 . . . . A 105 GLY HA3 . 34618 1 907 . 1 . 1 105 105 GLY C C 13 177.044 0.001 . 1 . . . . A 105 GLY C . 34618 1 908 . 1 . 1 105 105 GLY CA C 13 45.525 0.016 . 1 . . . . A 105 GLY CA . 34618 1 909 . 1 . 1 105 105 GLY N N 15 103.347 0.003 . 1 . . . . A 105 GLY N . 34618 1 910 . 1 . 1 106 106 PHE H H 1 9.346 0.006 . 1 . . . . A 106 PHE H . 34618 1 911 . 1 . 1 106 106 PHE HA H 1 4.730 0.006 . 1 . . . . A 106 PHE HA . 34618 1 912 . 1 . 1 106 106 PHE HB2 H 1 1.920 0.004 . 2 . . . . A 106 PHE HB2 . 34618 1 913 . 1 . 1 106 106 PHE HB3 H 1 2.765 0.004 . 2 . . . . A 106 PHE HB3 . 34618 1 914 . 1 . 1 106 106 PHE HD1 H 1 7.251 0.007 . 1 . . . . A 106 PHE HD1 . 34618 1 915 . 1 . 1 106 106 PHE HD2 H 1 7.251 0.007 . 1 . . . . A 106 PHE HD2 . 34618 1 916 . 1 . 1 106 106 PHE C C 13 177.109 0.001 . 1 . . . . A 106 PHE C . 34618 1 917 . 1 . 1 106 106 PHE CA C 13 59.517 0.001 . 1 . . . . A 106 PHE CA . 34618 1 918 . 1 . 1 106 106 PHE CB C 13 39.088 0.021 . 1 . . . . A 106 PHE CB . 34618 1 919 . 1 . 1 106 106 PHE N N 15 120.050 0.005 . 1 . . . . A 106 PHE N . 34618 1 920 . 1 . 1 107 107 GLY H H 1 9.516 0.002 . 1 . . . . A 107 GLY H . 34618 1 921 . 1 . 1 107 107 GLY HA2 H 1 3.836 0.005 . 2 . . . . A 107 GLY HA2 . 34618 1 922 . 1 . 1 107 107 GLY HA3 H 1 3.949 0.004 . 2 . . . . A 107 GLY HA3 . 34618 1 923 . 1 . 1 107 107 GLY C C 13 176.757 0.001 . 1 . . . . A 107 GLY C . 34618 1 924 . 1 . 1 107 107 GLY CA C 13 47.377 0.001 . 1 . . . . A 107 GLY CA . 34618 1 925 . 1 . 1 107 107 GLY N N 15 110.304 0.003 . 1 . . . . A 107 GLY N . 34618 1 926 . 1 . 1 108 108 ASP H H 1 8.372 0.001 . 1 . . . . A 108 ASP H . 34618 1 927 . 1 . 1 108 108 ASP HA H 1 4.793 0.007 . 1 . . . . A 108 ASP HA . 34618 1 928 . 1 . 1 108 108 ASP HB2 H 1 2.780 0.006 . 2 . . . . A 108 ASP HB2 . 34618 1 929 . 1 . 1 108 108 ASP HB3 H 1 2.730 0.005 . 2 . . . . A 108 ASP HB3 . 34618 1 930 . 1 . 1 108 108 ASP C C 13 173.653 0.001 . 1 . . . . A 108 ASP C . 34618 1 931 . 1 . 1 108 108 ASP CA C 13 54.937 0.001 . 1 . . . . A 108 ASP CA . 34618 1 932 . 1 . 1 108 108 ASP CB C 13 40.765 0.001 . 1 . . . . A 108 ASP CB . 34618 1 933 . 1 . 1 108 108 ASP N N 15 116.075 0.002 . 1 . . . . A 108 ASP N . 34618 1 934 . 1 . 1 109 109 ALA H H 1 7.551 0.002 . 1 . . . . A 109 ALA H . 34618 1 935 . 1 . 1 109 109 ALA HA H 1 4.440 0.001 . 1 . . . . A 109 ALA HA . 34618 1 936 . 1 . 1 109 109 ALA HB1 H 1 1.401 0.005 . 1 . . . . A 109 ALA HB1 . 34618 1 937 . 1 . 1 109 109 ALA HB2 H 1 1.401 0.005 . 1 . . . . A 109 ALA HB2 . 34618 1 938 . 1 . 1 109 109 ALA HB3 H 1 1.401 0.005 . 1 . . . . A 109 ALA HB3 . 34618 1 939 . 1 . 1 109 109 ALA C C 13 176.298 0.001 . 1 . . . . A 109 ALA C . 34618 1 940 . 1 . 1 109 109 ALA CA C 13 53.018 0.001 . 1 . . . . A 109 ALA CA . 34618 1 941 . 1 . 1 109 109 ALA CB C 13 21.157 0.020 . 1 . . . . A 109 ALA CB . 34618 1 942 . 1 . 1 109 109 ALA N N 15 121.919 0.006 . 1 . . . . A 109 ALA N . 34618 1 943 . 1 . 1 110 110 LEU H H 1 7.726 0.004 . 1 . . . . A 110 LEU H . 34618 1 944 . 1 . 1 110 110 LEU HA H 1 4.530 0.003 . 1 . . . . A 110 LEU HA . 34618 1 945 . 1 . 1 110 110 LEU HB2 H 1 1.276 0.005 . 2 . . . . A 110 LEU HB2 . 34618 1 946 . 1 . 1 110 110 LEU HB3 H 1 1.398 0.006 . 2 . . . . A 110 LEU HB3 . 34618 1 947 . 1 . 1 110 110 LEU HG H 1 1.376 0.008 . 1 . . . . A 110 LEU HG . 34618 1 948 . 1 . 1 110 110 LEU HD11 H 1 -0.189 0.006 . 2 . . . . A 110 LEU HD11 . 34618 1 949 . 1 . 1 110 110 LEU HD12 H 1 -0.189 0.006 . 2 . . . . A 110 LEU HD12 . 34618 1 950 . 1 . 1 110 110 LEU HD13 H 1 -0.189 0.006 . 2 . . . . A 110 LEU HD13 . 34618 1 951 . 1 . 1 110 110 LEU HD21 H 1 0.309 0.007 . 2 . . . . A 110 LEU HD21 . 34618 1 952 . 1 . 1 110 110 LEU HD22 H 1 0.309 0.007 . 2 . . . . A 110 LEU HD22 . 34618 1 953 . 1 . 1 110 110 LEU HD23 H 1 0.309 0.007 . 2 . . . . A 110 LEU HD23 . 34618 1 954 . 1 . 1 110 110 LEU C C 13 176.550 0.001 . 1 . . . . A 110 LEU C . 34618 1 955 . 1 . 1 110 110 LEU CA C 13 53.038 0.013 . 1 . . . . A 110 LEU CA . 34618 1 956 . 1 . 1 110 110 LEU CB C 13 43.209 0.039 . 1 . . . . A 110 LEU CB . 34618 1 957 . 1 . 1 110 110 LEU CG C 13 26.757 0.001 . 1 . . . . A 110 LEU CG . 34618 1 958 . 1 . 1 110 110 LEU CD1 C 13 25.230 0.031 . 2 . . . . A 110 LEU CD1 . 34618 1 959 . 1 . 1 110 110 LEU CD2 C 13 22.505 0.031 . 2 . . . . A 110 LEU CD2 . 34618 1 960 . 1 . 1 110 110 LEU N N 15 117.824 0.001 . 1 . . . . A 110 LEU N . 34618 1 961 . 1 . 1 111 111 ASP H H 1 8.669 0.005 . 1 . . . . A 111 ASP H . 34618 1 962 . 1 . 1 111 111 ASP HA H 1 4.599 0.007 . 1 . . . . A 111 ASP HA . 34618 1 963 . 1 . 1 111 111 ASP HB2 H 1 2.731 0.004 . 2 . . . . A 111 ASP HB2 . 34618 1 964 . 1 . 1 111 111 ASP HB3 H 1 2.590 0.004 . 2 . . . . A 111 ASP HB3 . 34618 1 965 . 1 . 1 111 111 ASP C C 13 175.989 0.001 . 1 . . . . A 111 ASP C . 34618 1 966 . 1 . 1 111 111 ASP CA C 13 53.050 0.057 . 1 . . . . A 111 ASP CA . 34618 1 967 . 1 . 1 111 111 ASP CB C 13 42.416 0.023 . 1 . . . . A 111 ASP CB . 34618 1 968 . 1 . 1 111 111 ASP N N 15 120.951 0.006 . 1 . . . . A 111 ASP N . 34618 1 969 . 1 . 1 112 112 GLU H H 1 8.346 0.005 . 1 . . . . A 112 GLU H . 34618 1 970 . 1 . 1 112 112 GLU HA H 1 3.654 0.003 . 1 . . . . A 112 GLU HA . 34618 1 971 . 1 . 1 112 112 GLU HB2 H 1 1.921 0.007 . 2 . . . . A 112 GLU HB2 . 34618 1 972 . 1 . 1 112 112 GLU HB3 H 1 2.060 0.002 . 2 . . . . A 112 GLU HB3 . 34618 1 973 . 1 . 1 112 112 GLU HG2 H 1 2.243 0.001 . 2 . . . . A 112 GLU HG2 . 34618 1 974 . 1 . 1 112 112 GLU HG3 H 1 2.366 0.001 . 2 . . . . A 112 GLU HG3 . 34618 1 975 . 1 . 1 112 112 GLU C C 13 176.624 0.001 . 1 . . . . A 112 GLU C . 34618 1 976 . 1 . 1 112 112 GLU CA C 13 60.322 0.018 . 1 . . . . A 112 GLU CA . 34618 1 977 . 1 . 1 112 112 GLU CB C 13 29.598 0.003 . 1 . . . . A 112 GLU CB . 34618 1 978 . 1 . 1 112 112 GLU CG C 13 36.391 0.001 . 1 . . . . A 112 GLU CG . 34618 1 979 . 1 . 1 112 112 GLU N N 15 120.137 0.006 . 1 . . . . A 112 GLU N . 34618 1 980 . 1 . 1 113 113 ARG H H 1 8.410 0.003 . 1 . . . . A 113 ARG H . 34618 1 981 . 1 . 1 113 113 ARG HA H 1 3.873 0.004 . 1 . . . . A 113 ARG HA . 34618 1 982 . 1 . 1 113 113 ARG HB2 H 1 1.901 0.005 . 2 . . . . A 113 ARG HB2 . 34618 1 983 . 1 . 1 113 113 ARG HB3 H 1 1.807 0.002 . 2 . . . . A 113 ARG HB3 . 34618 1 984 . 1 . 1 113 113 ARG HG2 H 1 1.901 0.004 . 2 . . . . A 113 ARG HG2 . 34618 1 985 . 1 . 1 113 113 ARG HG3 H 1 1.901 0.004 . 2 . . . . A 113 ARG HG3 . 34618 1 986 . 1 . 1 113 113 ARG HD2 H 1 3.078 0.003 . 2 . . . . A 113 ARG HD2 . 34618 1 987 . 1 . 1 113 113 ARG HD3 H 1 3.251 0.001 . 2 . . . . A 113 ARG HD3 . 34618 1 988 . 1 . 1 113 113 ARG C C 13 178.377 0.001 . 1 . . . . A 113 ARG C . 34618 1 989 . 1 . 1 113 113 ARG CA C 13 60.405 0.001 . 1 . . . . A 113 ARG CA . 34618 1 990 . 1 . 1 113 113 ARG CB C 13 30.200 0.001 . 1 . . . . A 113 ARG CB . 34618 1 991 . 1 . 1 113 113 ARG CG C 13 26.591 0.001 . 1 . . . . A 113 ARG CG . 34618 1 992 . 1 . 1 113 113 ARG CD C 13 43.620 0.001 . 1 . . . . A 113 ARG CD . 34618 1 993 . 1 . 1 113 113 ARG N N 15 117.971 0.005 . 1 . . . . A 113 ARG N . 34618 1 994 . 1 . 1 114 114 ASP H H 1 7.173 0.002 . 1 . . . . A 114 ASP H . 34618 1 995 . 1 . 1 114 114 ASP HA H 1 3.872 0.008 . 1 . . . . A 114 ASP HA . 34618 1 996 . 1 . 1 114 114 ASP HB2 H 1 3.058 0.006 . 2 . . . . A 114 ASP HB2 . 34618 1 997 . 1 . 1 114 114 ASP HB3 H 1 2.196 0.004 . 2 . . . . A 114 ASP HB3 . 34618 1 998 . 1 . 1 114 114 ASP C C 13 176.784 0.001 . 1 . . . . A 114 ASP C . 34618 1 999 . 1 . 1 114 114 ASP CA C 13 56.957 0.019 . 1 . . . . A 114 ASP CA . 34618 1 1000 . 1 . 1 114 114 ASP CB C 13 41.998 0.022 . 1 . . . . A 114 ASP CB . 34618 1 1001 . 1 . 1 114 114 ASP N N 15 116.068 0.005 . 1 . . . . A 114 ASP N . 34618 1 1002 . 1 . 1 115 115 ILE H H 1 6.995 0.004 . 1 . . . . A 115 ILE H . 34618 1 1003 . 1 . 1 115 115 ILE HA H 1 2.812 0.007 . 1 . . . . A 115 ILE HA . 34618 1 1004 . 1 . 1 115 115 ILE HB H 1 1.398 0.005 . 1 . . . . A 115 ILE HB . 34618 1 1005 . 1 . 1 115 115 ILE HG12 H 1 1.126 0.005 . 2 . . . . A 115 ILE HG12 . 34618 1 1006 . 1 . 1 115 115 ILE HG13 H 1 0.305 0.004 . 2 . . . . A 115 ILE HG13 . 34618 1 1007 . 1 . 1 115 115 ILE HG21 H 1 -0.120 0.007 . 1 . . . . A 115 ILE HG21 . 34618 1 1008 . 1 . 1 115 115 ILE HG22 H 1 -0.120 0.007 . 1 . . . . A 115 ILE HG22 . 34618 1 1009 . 1 . 1 115 115 ILE HG23 H 1 -0.120 0.007 . 1 . . . . A 115 ILE HG23 . 34618 1 1010 . 1 . 1 115 115 ILE HD11 H 1 0.126 0.005 . 1 . . . . A 115 ILE HD11 . 34618 1 1011 . 1 . 1 115 115 ILE HD12 H 1 0.126 0.005 . 1 . . . . A 115 ILE HD12 . 34618 1 1012 . 1 . 1 115 115 ILE HD13 H 1 0.126 0.005 . 1 . . . . A 115 ILE HD13 . 34618 1 1013 . 1 . 1 115 115 ILE C C 13 177.600 0.001 . 1 . . . . A 115 ILE C . 34618 1 1014 . 1 . 1 115 115 ILE CA C 13 64.649 0.024 . 1 . . . . A 115 ILE CA . 34618 1 1015 . 1 . 1 115 115 ILE CB C 13 35.588 0.024 . 1 . . . . A 115 ILE CB . 34618 1 1016 . 1 . 1 115 115 ILE CG1 C 13 28.705 0.029 . 1 . . . . A 115 ILE CG1 . 34618 1 1017 . 1 . 1 115 115 ILE CG2 C 13 17.233 0.023 . 1 . . . . A 115 ILE CG2 . 34618 1 1018 . 1 . 1 115 115 ILE CD1 C 13 11.095 0.019 . 1 . . . . A 115 ILE CD1 . 34618 1 1019 . 1 . 1 115 115 ILE N N 15 116.904 0.003 . 1 . . . . A 115 ILE N . 34618 1 1020 . 1 . 1 116 116 TRP H H 1 7.418 0.005 . 1 . . . . A 116 TRP H . 34618 1 1021 . 1 . 1 116 116 TRP HA H 1 4.361 0.001 . 1 . . . . A 116 TRP HA . 34618 1 1022 . 1 . 1 116 116 TRP HB2 H 1 2.947 0.005 . 2 . . . . A 116 TRP HB2 . 34618 1 1023 . 1 . 1 116 116 TRP HB3 H 1 3.426 0.004 . 2 . . . . A 116 TRP HB3 . 34618 1 1024 . 1 . 1 116 116 TRP HE1 H 1 10.459 0.005 . 1 . . . . A 116 TRP HE1 . 34618 1 1025 . 1 . 1 116 116 TRP C C 13 177.412 0.001 . 1 . . . . A 116 TRP C . 34618 1 1026 . 1 . 1 116 116 TRP CA C 13 59.657 0.030 . 1 . . . . A 116 TRP CA . 34618 1 1027 . 1 . 1 116 116 TRP CB C 13 29.520 0.001 . 1 . . . . A 116 TRP CB . 34618 1 1028 . 1 . 1 116 116 TRP N N 15 119.724 0.002 . 1 . . . . A 116 TRP N . 34618 1 1029 . 1 . 1 116 116 TRP NE1 N 15 128.263 0.001 . 1 . . . . A 116 TRP NE1 . 34618 1 1030 . 1 . 1 117 117 ASP H H 1 8.726 0.004 . 1 . . . . A 117 ASP H . 34618 1 1031 . 1 . 1 117 117 ASP HA H 1 4.143 0.005 . 1 . . . . A 117 ASP HA . 34618 1 1032 . 1 . 1 117 117 ASP HB2 H 1 2.535 0.005 . 2 . . . . A 117 ASP HB2 . 34618 1 1033 . 1 . 1 117 117 ASP HB3 H 1 2.535 0.005 . 2 . . . . A 117 ASP HB3 . 34618 1 1034 . 1 . 1 117 117 ASP C C 13 178.392 0.001 . 1 . . . . A 117 ASP C . 34618 1 1035 . 1 . 1 117 117 ASP CA C 13 58.098 0.001 . 1 . . . . A 117 ASP CA . 34618 1 1036 . 1 . 1 117 117 ASP CB C 13 39.515 0.001 . 1 . . . . A 117 ASP CB . 34618 1 1037 . 1 . 1 117 117 ASP N N 15 120.469 0.003 . 1 . . . . A 117 ASP N . 34618 1 1038 . 1 . 1 118 118 LEU H H 1 7.574 0.004 . 1 . . . . A 118 LEU H . 34618 1 1039 . 1 . 1 118 118 LEU HA H 1 3.413 0.003 . 1 . . . . A 118 LEU HA . 34618 1 1040 . 1 . 1 118 118 LEU HB2 H 1 1.541 0.003 . 2 . . . . A 118 LEU HB2 . 34618 1 1041 . 1 . 1 118 118 LEU HB3 H 1 -0.268 0.004 . 2 . . . . A 118 LEU HB3 . 34618 1 1042 . 1 . 1 118 118 LEU HG H 1 -0.555 0.004 . 1 . . . . A 118 LEU HG . 34618 1 1043 . 1 . 1 118 118 LEU HD11 H 1 0.022 0.006 . 2 . . . . A 118 LEU HD11 . 34618 1 1044 . 1 . 1 118 118 LEU HD12 H 1 0.022 0.006 . 2 . . . . A 118 LEU HD12 . 34618 1 1045 . 1 . 1 118 118 LEU HD13 H 1 0.022 0.006 . 2 . . . . A 118 LEU HD13 . 34618 1 1046 . 1 . 1 118 118 LEU HD21 H 1 0.022 0.006 . 2 . . . . A 118 LEU HD21 . 34618 1 1047 . 1 . 1 118 118 LEU HD22 H 1 0.022 0.006 . 2 . . . . A 118 LEU HD22 . 34618 1 1048 . 1 . 1 118 118 LEU HD23 H 1 0.022 0.006 . 2 . . . . A 118 LEU HD23 . 34618 1 1049 . 1 . 1 118 118 LEU C C 13 179.330 0.001 . 1 . . . . A 118 LEU C . 34618 1 1050 . 1 . 1 118 118 LEU CA C 13 58.408 0.021 . 1 . . . . A 118 LEU CA . 34618 1 1051 . 1 . 1 118 118 LEU CB C 13 42.225 0.019 . 1 . . . . A 118 LEU CB . 34618 1 1052 . 1 . 1 118 118 LEU CG C 13 26.608 0.019 . 1 . . . . A 118 LEU CG . 34618 1 1053 . 1 . 1 118 118 LEU CD1 C 13 24.052 0.015 . 2 . . . . A 118 LEU CD1 . 34618 1 1054 . 1 . 1 118 118 LEU CD2 C 13 24.050 0.018 . 2 . . . . A 118 LEU CD2 . 34618 1 1055 . 1 . 1 118 118 LEU N N 15 120.642 0.003 . 1 . . . . A 118 LEU N . 34618 1 1056 . 1 . 1 119 119 VAL H H 1 7.851 0.005 . 1 . . . . A 119 VAL H . 34618 1 1057 . 1 . 1 119 119 VAL HA H 1 2.909 0.003 . 1 . . . . A 119 VAL HA . 34618 1 1058 . 1 . 1 119 119 VAL HB H 1 2.300 0.006 . 1 . . . . A 119 VAL HB . 34618 1 1059 . 1 . 1 119 119 VAL HG11 H 1 0.862 0.007 . 2 . . . . A 119 VAL HG11 . 34618 1 1060 . 1 . 1 119 119 VAL HG12 H 1 0.862 0.007 . 2 . . . . A 119 VAL HG12 . 34618 1 1061 . 1 . 1 119 119 VAL HG13 H 1 0.862 0.007 . 2 . . . . A 119 VAL HG13 . 34618 1 1062 . 1 . 1 119 119 VAL HG21 H 1 0.413 0.007 . 2 . . . . A 119 VAL HG21 . 34618 1 1063 . 1 . 1 119 119 VAL HG22 H 1 0.413 0.007 . 2 . . . . A 119 VAL HG22 . 34618 1 1064 . 1 . 1 119 119 VAL HG23 H 1 0.413 0.007 . 2 . . . . A 119 VAL HG23 . 34618 1 1065 . 1 . 1 119 119 VAL C C 13 178.705 0.001 . 1 . . . . A 119 VAL C . 34618 1 1066 . 1 . 1 119 119 VAL CA C 13 67.865 0.023 . 1 . . . . A 119 VAL CA . 34618 1 1067 . 1 . 1 119 119 VAL CB C 13 30.990 0.019 . 1 . . . . A 119 VAL CB . 34618 1 1068 . 1 . 1 119 119 VAL CG1 C 13 21.033 0.001 . 2 . . . . A 119 VAL CG1 . 34618 1 1069 . 1 . 1 119 119 VAL CG2 C 13 22.595 0.001 . 2 . . . . A 119 VAL CG2 . 34618 1 1070 . 1 . 1 119 119 VAL N N 15 121.095 0.006 . 1 . . . . A 119 VAL N . 34618 1 1071 . 1 . 1 120 120 ASN H H 1 8.637 0.001 . 1 . . . . A 120 ASN H . 34618 1 1072 . 1 . 1 120 120 ASN HA H 1 4.222 0.007 . 1 . . . . A 120 ASN HA . 34618 1 1073 . 1 . 1 120 120 ASN HB2 H 1 2.256 0.008 . 2 . . . . A 120 ASN HB2 . 34618 1 1074 . 1 . 1 120 120 ASN HB3 H 1 3.011 0.003 . 2 . . . . A 120 ASN HB3 . 34618 1 1075 . 1 . 1 120 120 ASN HD21 H 1 8.257 0.001 . 1 . . . . A 120 ASN HD21 . 34618 1 1076 . 1 . 1 120 120 ASN HD22 H 1 6.645 0.002 . 1 . . . . A 120 ASN HD22 . 34618 1 1077 . 1 . 1 120 120 ASN C C 13 176.702 0.001 . 1 . . . . A 120 ASN C . 34618 1 1078 . 1 . 1 120 120 ASN CA C 13 55.796 0.017 . 1 . . . . A 120 ASN CA . 34618 1 1079 . 1 . 1 120 120 ASN CB C 13 36.424 0.004 . 1 . . . . A 120 ASN CB . 34618 1 1080 . 1 . 1 120 120 ASN N N 15 119.447 0.004 . 1 . . . . A 120 ASN N . 34618 1 1081 . 1 . 1 120 120 ASN ND2 N 15 110.234 0.001 . 1 . . . . A 120 ASN ND2 . 34618 1 1082 . 1 . 1 121 121 PHE H H 1 8.562 0.002 . 1 . . . . A 121 PHE H . 34618 1 1083 . 1 . 1 121 121 PHE HA H 1 3.987 0.003 . 1 . . . . A 121 PHE HA . 34618 1 1084 . 1 . 1 121 121 PHE HB2 H 1 2.932 0.007 . 2 . . . . A 121 PHE HB2 . 34618 1 1085 . 1 . 1 121 121 PHE HB3 H 1 2.933 0.004 . 2 . . . . A 121 PHE HB3 . 34618 1 1086 . 1 . 1 121 121 PHE HD1 H 1 6.735 0.003 . 1 . . . . A 121 PHE HD1 . 34618 1 1087 . 1 . 1 121 121 PHE HD2 H 1 6.735 0.003 . 1 . . . . A 121 PHE HD2 . 34618 1 1088 . 1 . 1 121 121 PHE C C 13 178.563 0.001 . 1 . . . . A 121 PHE C . 34618 1 1089 . 1 . 1 121 121 PHE CA C 13 62.082 0.028 . 1 . . . . A 121 PHE CA . 34618 1 1090 . 1 . 1 121 121 PHE CB C 13 39.821 0.018 . 1 . . . . A 121 PHE CB . 34618 1 1091 . 1 . 1 121 121 PHE CD1 C 13 130.924 0.001 . 1 . . . . A 121 PHE CD1 . 34618 1 1092 . 1 . 1 121 121 PHE CD2 C 13 130.924 0.001 . 1 . . . . A 121 PHE CD2 . 34618 1 1093 . 1 . 1 121 121 PHE N N 15 122.144 0.003 . 1 . . . . A 121 PHE N . 34618 1 1094 . 1 . 1 122 122 MET H H 1 8.421 0.005 . 1 . . . . A 122 MET H . 34618 1 1095 . 1 . 1 122 122 MET HA H 1 3.274 0.010 . 1 . . . . A 122 MET HA . 34618 1 1096 . 1 . 1 122 122 MET HB2 H 1 2.119 0.005 . 2 . . . . A 122 MET HB2 . 34618 1 1097 . 1 . 1 122 122 MET HB3 H 1 1.477 0.004 . 2 . . . . A 122 MET HB3 . 34618 1 1098 . 1 . 1 122 122 MET HG2 H 1 2.428 0.003 . 2 . . . . A 122 MET HG2 . 34618 1 1099 . 1 . 1 122 122 MET HG3 H 1 2.428 0.003 . 2 . . . . A 122 MET HG3 . 34618 1 1100 . 1 . 1 122 122 MET C C 13 175.959 0.001 . 1 . . . . A 122 MET C . 34618 1 1101 . 1 . 1 122 122 MET CA C 13 60.357 0.010 . 1 . . . . A 122 MET CA . 34618 1 1102 . 1 . 1 122 122 MET CB C 13 34.325 0.010 . 1 . . . . A 122 MET CB . 34618 1 1103 . 1 . 1 122 122 MET CG C 13 31.661 0.027 . 1 . . . . A 122 MET CG . 34618 1 1104 . 1 . 1 122 122 MET N N 15 118.825 0.002 . 1 . . . . A 122 MET N . 34618 1 1105 . 1 . 1 123 123 ARG H H 1 8.481 0.002 . 1 . . . . A 123 ARG H . 34618 1 1106 . 1 . 1 123 123 ARG HA H 1 3.707 0.003 . 1 . . . . A 123 ARG HA . 34618 1 1107 . 1 . 1 123 123 ARG HB2 H 1 1.793 0.006 . 2 . . . . A 123 ARG HB2 . 34618 1 1108 . 1 . 1 123 123 ARG HB3 H 1 1.952 0.002 . 2 . . . . A 123 ARG HB3 . 34618 1 1109 . 1 . 1 123 123 ARG HG2 H 1 1.713 0.001 . 2 . . . . A 123 ARG HG2 . 34618 1 1110 . 1 . 1 123 123 ARG HG3 H 1 1.713 0.001 . 2 . . . . A 123 ARG HG3 . 34618 1 1111 . 1 . 1 123 123 ARG HD2 H 1 3.093 0.003 . 2 . . . . A 123 ARG HD2 . 34618 1 1112 . 1 . 1 123 123 ARG HD3 H 1 3.188 0.002 . 2 . . . . A 123 ARG HD3 . 34618 1 1113 . 1 . 1 123 123 ARG C C 13 178.053 0.001 . 1 . . . . A 123 ARG C . 34618 1 1114 . 1 . 1 123 123 ARG CA C 13 58.745 0.021 . 1 . . . . A 123 ARG CA . 34618 1 1115 . 1 . 1 123 123 ARG CB C 13 28.906 0.020 . 1 . . . . A 123 ARG CB . 34618 1 1116 . 1 . 1 123 123 ARG CG C 13 26.286 0.001 . 1 . . . . A 123 ARG CG . 34618 1 1117 . 1 . 1 123 123 ARG CD C 13 42.144 0.001 . 1 . . . . A 123 ARG CD . 34618 1 1118 . 1 . 1 123 123 ARG N N 15 117.265 0.004 . 1 . . . . A 123 ARG N . 34618 1 1119 . 1 . 1 124 124 ASP H H 1 7.762 0.002 . 1 . . . . A 124 ASP H . 34618 1 1120 . 1 . 1 124 124 ASP HA H 1 4.236 0.002 . 1 . . . . A 124 ASP HA . 34618 1 1121 . 1 . 1 124 124 ASP HB2 H 1 2.547 0.006 . 2 . . . . A 124 ASP HB2 . 34618 1 1122 . 1 . 1 124 124 ASP HB3 H 1 2.556 0.008 . 2 . . . . A 124 ASP HB3 . 34618 1 1123 . 1 . 1 124 124 ASP C C 13 178.637 0.001 . 1 . . . . A 124 ASP C . 34618 1 1124 . 1 . 1 124 124 ASP CA C 13 57.901 0.001 . 1 . . . . A 124 ASP CA . 34618 1 1125 . 1 . 1 124 124 ASP CB C 13 44.099 0.001 . 1 . . . . A 124 ASP CB . 34618 1 1126 . 1 . 1 124 124 ASP N N 15 119.250 0.003 . 1 . . . . A 124 ASP N . 34618 1 1127 . 1 . 1 125 125 ARG H H 1 7.881 0.002 . 1 . . . . A 125 ARG H . 34618 1 1128 . 1 . 1 125 125 ARG HA H 1 3.981 0.001 . 1 . . . . A 125 ARG HA . 34618 1 1129 . 1 . 1 125 125 ARG HB2 H 1 1.470 0.004 . 2 . . . . A 125 ARG HB2 . 34618 1 1130 . 1 . 1 125 125 ARG HB3 H 1 1.613 0.005 . 2 . . . . A 125 ARG HB3 . 34618 1 1131 . 1 . 1 125 125 ARG HG2 H 1 0.948 0.001 . 2 . . . . A 125 ARG HG2 . 34618 1 1132 . 1 . 1 125 125 ARG HG3 H 1 0.852 0.005 . 2 . . . . A 125 ARG HG3 . 34618 1 1133 . 1 . 1 125 125 ARG HD2 H 1 2.921 0.001 . 2 . . . . A 125 ARG HD2 . 34618 1 1134 . 1 . 1 125 125 ARG HD3 H 1 2.984 0.001 . 2 . . . . A 125 ARG HD3 . 34618 1 1135 . 1 . 1 125 125 ARG C C 13 178.771 0.001 . 1 . . . . A 125 ARG C . 34618 1 1136 . 1 . 1 125 125 ARG CA C 13 56.518 0.006 . 1 . . . . A 125 ARG CA . 34618 1 1137 . 1 . 1 125 125 ARG CB C 13 30.271 0.024 . 1 . . . . A 125 ARG CB . 34618 1 1138 . 1 . 1 125 125 ARG CG C 13 25.864 0.001 . 1 . . . . A 125 ARG CG . 34618 1 1139 . 1 . 1 125 125 ARG CD C 13 41.900 0.019 . 1 . . . . A 125 ARG CD . 34618 1 1140 . 1 . 1 125 125 ARG N N 15 115.960 0.005 . 1 . . . . A 125 ARG N . 34618 1 1141 . 1 . 1 126 126 ALA H H 1 8.228 0.005 . 1 . . . . A 126 ALA H . 34618 1 1142 . 1 . 1 126 126 ALA HA H 1 4.398 0.006 . 1 . . . . A 126 ALA HA . 34618 1 1143 . 1 . 1 126 126 ALA HB1 H 1 1.625 0.005 . 1 . . . . A 126 ALA HB1 . 34618 1 1144 . 1 . 1 126 126 ALA HB2 H 1 1.625 0.005 . 1 . . . . A 126 ALA HB2 . 34618 1 1145 . 1 . 1 126 126 ALA HB3 H 1 1.625 0.005 . 1 . . . . A 126 ALA HB3 . 34618 1 1146 . 1 . 1 126 126 ALA C C 13 178.898 0.001 . 1 . . . . A 126 ALA C . 34618 1 1147 . 1 . 1 126 126 ALA CA C 13 54.249 0.023 . 1 . . . . A 126 ALA CA . 34618 1 1148 . 1 . 1 126 126 ALA CB C 13 18.971 0.036 . 1 . . . . A 126 ALA CB . 34618 1 1149 . 1 . 1 126 126 ALA N N 15 121.026 0.001 . 1 . . . . A 126 ALA N . 34618 1 1150 . 1 . 1 127 127 GLN H H 1 7.909 0.005 . 1 . . . . A 127 GLN H . 34618 1 1151 . 1 . 1 127 127 GLN HA H 1 4.301 0.006 . 1 . . . . A 127 GLN HA . 34618 1 1152 . 1 . 1 127 127 GLN HB2 H 1 2.176 0.007 . 1 . . . . A 127 GLN HB2 . 34618 1 1153 . 1 . 1 127 127 GLN HB3 H 1 2.176 0.007 . 1 . . . . A 127 GLN HB3 . 34618 1 1154 . 1 . 1 127 127 GLN HG2 H 1 2.454 0.002 . 2 . . . . A 127 GLN HG2 . 34618 1 1155 . 1 . 1 127 127 GLN HG3 H 1 2.455 0.002 . 2 . . . . A 127 GLN HG3 . 34618 1 1156 . 1 . 1 127 127 GLN HE21 H 1 6.853 0.001 . 1 . . . . A 127 GLN HE21 . 34618 1 1157 . 1 . 1 127 127 GLN HE22 H 1 7.437 0.005 . 1 . . . . A 127 GLN HE22 . 34618 1 1158 . 1 . 1 127 127 GLN C C 13 178.746 0.001 . 1 . . . . A 127 GLN C . 34618 1 1159 . 1 . 1 127 127 GLN CA C 13 57.420 0.001 . 1 . . . . A 127 GLN CA . 34618 1 1160 . 1 . 1 127 127 GLN CB C 13 29.268 0.027 . 1 . . . . A 127 GLN CB . 34618 1 1161 . 1 . 1 127 127 GLN CG C 13 34.433 0.035 . 1 . . . . A 127 GLN CG . 34618 1 1162 . 1 . 1 127 127 GLN N N 15 117.022 0.008 . 1 . . . . A 127 GLN N . 34618 1 1163 . 1 . 1 127 127 GLN NE2 N 15 111.126 0.001 . 1 . . . . A 127 GLN NE2 . 34618 1 1164 . 1 . 1 128 128 GLY H H 1 8.141 0.001 . 1 . . . . A 128 GLY H . 34618 1 1165 . 1 . 1 128 128 GLY HA2 H 1 3.964 0.005 . 2 . . . . A 128 GLY HA2 . 34618 1 1166 . 1 . 1 128 128 GLY HA3 H 1 3.964 0.005 . 2 . . . . A 128 GLY HA3 . 34618 1 1167 . 1 . 1 128 128 GLY C C 13 177.739 0.001 . 1 . . . . A 128 GLY C . 34618 1 1168 . 1 . 1 128 128 GLY CA C 13 46.202 0.002 . 1 . . . . A 128 GLY CA . 34618 1 1169 . 1 . 1 128 128 GLY N N 15 108.002 0.004 . 1 . . . . A 128 GLY N . 34618 1 1170 . 1 . 1 129 129 ALA H H 1 7.909 0.006 . 1 . . . . A 129 ALA H . 34618 1 1171 . 1 . 1 129 129 ALA HA H 1 4.323 0.001 . 1 . . . . A 129 ALA HA . 34618 1 1172 . 1 . 1 129 129 ALA HB1 H 1 1.519 0.001 . 1 . . . . A 129 ALA HB1 . 34618 1 1173 . 1 . 1 129 129 ALA HB2 H 1 1.519 0.001 . 1 . . . . A 129 ALA HB2 . 34618 1 1174 . 1 . 1 129 129 ALA HB3 H 1 1.519 0.001 . 1 . . . . A 129 ALA HB3 . 34618 1 1175 . 1 . 1 129 129 ALA C C 13 175.059 0.001 . 1 . . . . A 129 ALA C . 34618 1 1176 . 1 . 1 129 129 ALA CA C 13 53.349 0.001 . 1 . . . . A 129 ALA CA . 34618 1 1177 . 1 . 1 129 129 ALA CB C 13 19.427 0.001 . 1 . . . . A 129 ALA CB . 34618 1 1178 . 1 . 1 129 129 ALA N N 15 123.382 0.007 . 1 . . . . A 129 ALA N . 34618 1 1179 . 1 . 1 130 130 ALA H H 1 7.992 0.001 . 1 . . . . A 130 ALA H . 34618 1 1180 . 1 . 1 130 130 ALA HA H 1 4.334 0.007 . 1 . . . . A 130 ALA HA . 34618 1 1181 . 1 . 1 130 130 ALA HB1 H 1 1.479 0.003 . 1 . . . . A 130 ALA HB1 . 34618 1 1182 . 1 . 1 130 130 ALA HB2 H 1 1.479 0.003 . 1 . . . . A 130 ALA HB2 . 34618 1 1183 . 1 . 1 130 130 ALA HB3 H 1 1.479 0.003 . 1 . . . . A 130 ALA HB3 . 34618 1 1184 . 1 . 1 130 130 ALA C C 13 178.413 0.001 . 1 . . . . A 130 ALA C . 34618 1 1185 . 1 . 1 130 130 ALA CA C 13 53.174 0.001 . 1 . . . . A 130 ALA CA . 34618 1 1186 . 1 . 1 130 130 ALA CB C 13 18.885 0.001 . 1 . . . . A 130 ALA CB . 34618 1 1187 . 1 . 1 130 130 ALA N N 15 121.731 0.002 . 1 . . . . A 130 ALA N . 34618 1 1188 . 1 . 1 131 131 LEU H H 1 7.998 0.005 . 1 . . . . A 131 LEU H . 34618 1 1189 . 1 . 1 131 131 LEU HA H 1 4.342 0.004 . 1 . . . . A 131 LEU HA . 34618 1 1190 . 1 . 1 131 131 LEU HB2 H 1 1.718 0.003 . 2 . . . . A 131 LEU HB2 . 34618 1 1191 . 1 . 1 131 131 LEU HB3 H 1 1.638 0.003 . 2 . . . . A 131 LEU HB3 . 34618 1 1192 . 1 . 1 131 131 LEU HG H 1 1.713 0.001 . 1 . . . . A 131 LEU HG . 34618 1 1193 . 1 . 1 131 131 LEU HD11 H 1 0.907 0.004 . 2 . . . . A 131 LEU HD11 . 34618 1 1194 . 1 . 1 131 131 LEU HD12 H 1 0.907 0.004 . 2 . . . . A 131 LEU HD12 . 34618 1 1195 . 1 . 1 131 131 LEU HD13 H 1 0.907 0.004 . 2 . . . . A 131 LEU HD13 . 34618 1 1196 . 1 . 1 131 131 LEU HD21 H 1 0.952 0.001 . 2 . . . . A 131 LEU HD21 . 34618 1 1197 . 1 . 1 131 131 LEU HD22 H 1 0.952 0.001 . 2 . . . . A 131 LEU HD22 . 34618 1 1198 . 1 . 1 131 131 LEU HD23 H 1 0.952 0.001 . 2 . . . . A 131 LEU HD23 . 34618 1 1199 . 1 . 1 131 131 LEU C C 13 178.418 0.001 . 1 . . . . A 131 LEU C . 34618 1 1200 . 1 . 1 131 131 LEU CA C 13 55.406 0.039 . 1 . . . . A 131 LEU CA . 34618 1 1201 . 1 . 1 131 131 LEU CB C 13 42.425 0.023 . 1 . . . . A 131 LEU CB . 34618 1 1202 . 1 . 1 131 131 LEU CG C 13 26.858 0.001 . 1 . . . . A 131 LEU CG . 34618 1 1203 . 1 . 1 131 131 LEU CD1 C 13 23.530 0.001 . 2 . . . . A 131 LEU CD1 . 34618 1 1204 . 1 . 1 131 131 LEU CD2 C 13 25.026 0.001 . 2 . . . . A 131 LEU CD2 . 34618 1 1205 . 1 . 1 131 131 LEU N N 15 120.088 0.062 . 1 . . . . A 131 LEU N . 34618 1 1206 . 1 . 1 132 132 ALA H H 1 8.096 0.001 . 1 . . . . A 132 ALA H . 34618 1 1207 . 1 . 1 132 132 ALA HA H 1 4.344 0.001 . 1 . . . . A 132 ALA HA . 34618 1 1208 . 1 . 1 132 132 ALA HB1 H 1 1.472 0.002 . 1 . . . . A 132 ALA HB1 . 34618 1 1209 . 1 . 1 132 132 ALA HB2 H 1 1.472 0.002 . 1 . . . . A 132 ALA HB2 . 34618 1 1210 . 1 . 1 132 132 ALA HB3 H 1 1.472 0.002 . 1 . . . . A 132 ALA HB3 . 34618 1 1211 . 1 . 1 132 132 ALA C C 13 177.605 0.001 . 1 . . . . A 132 ALA C . 34618 1 1212 . 1 . 1 132 132 ALA CA C 13 52.928 0.001 . 1 . . . . A 132 ALA CA . 34618 1 1213 . 1 . 1 132 132 ALA CB C 13 19.378 0.034 . 1 . . . . A 132 ALA CB . 34618 1 1214 . 1 . 1 132 132 ALA N N 15 123.957 0.005 . 1 . . . . A 132 ALA N . 34618 1 1215 . 1 . 1 133 133 GLY H H 1 8.300 0.002 . 1 . . . . A 133 GLY H . 34618 1 1216 . 1 . 1 133 133 GLY HA3 H 1 4.061 0.002 . 1 . . . . A 133 GLY HA3 . 34618 1 1217 . 1 . 1 133 133 GLY C C 13 178.359 0.001 . 1 . . . . A 133 GLY C . 34618 1 1218 . 1 . 1 133 133 GLY CA C 13 45.509 0.001 . 1 . . . . A 133 GLY CA . 34618 1 1219 . 1 . 1 133 133 GLY N N 15 107.701 0.009 . 1 . . . . A 133 GLY N . 34618 1 1220 . 1 . 1 134 134 THR H H 1 8.040 0.002 . 1 . . . . A 134 THR H . 34618 1 1221 . 1 . 1 134 134 THR HA H 1 4.434 0.001 . 1 . . . . A 134 THR HA . 34618 1 1222 . 1 . 1 134 134 THR HB H 1 4.323 0.001 . 1 . . . . A 134 THR HB . 34618 1 1223 . 1 . 1 134 134 THR HG21 H 1 1.224 0.003 . 1 . . . . A 134 THR HG21 . 34618 1 1224 . 1 . 1 134 134 THR HG22 H 1 1.224 0.003 . 1 . . . . A 134 THR HG22 . 34618 1 1225 . 1 . 1 134 134 THR HG23 H 1 1.224 0.003 . 1 . . . . A 134 THR HG23 . 34618 1 1226 . 1 . 1 134 134 THR C C 13 174.457 0.001 . 1 . . . . A 134 THR C . 34618 1 1227 . 1 . 1 134 134 THR CA C 13 61.718 0.001 . 1 . . . . A 134 THR CA . 34618 1 1228 . 1 . 1 134 134 THR CB C 13 70.151 0.021 . 1 . . . . A 134 THR CB . 34618 1 1229 . 1 . 1 134 134 THR CG2 C 13 21.631 0.026 . 1 . . . . A 134 THR CG2 . 34618 1 1230 . 1 . 1 134 134 THR N N 15 112.731 0.007 . 1 . . . . A 134 THR N . 34618 1 1231 . 1 . 1 135 135 ASN H H 1 8.150 0.001 . 1 . . . . A 135 ASN H . 34618 1 1232 . 1 . 1 135 135 ASN HA H 1 4.621 0.001 . 1 . . . . A 135 ASN HA . 34618 1 1233 . 1 . 1 135 135 ASN HB3 H 1 2.713 0.001 . 1 . . . . A 135 ASN HB3 . 34618 1 1234 . 1 . 1 135 135 ASN HD21 H 1 7.592 0.001 . 1 . . . . A 135 ASN HD21 . 34618 1 1235 . 1 . 1 135 135 ASN HD22 H 1 6.913 0.001 . 1 . . . . A 135 ASN HD22 . 34618 1 1236 . 1 . 1 135 135 ASN C C 13 173.832 0.001 . 1 . . . . A 135 ASN C . 34618 1 1237 . 1 . 1 135 135 ASN CA C 13 55.053 0.001 . 1 . . . . A 135 ASN CA . 34618 1 1238 . 1 . 1 135 135 ASN CB C 13 41.306 0.001 . 1 . . . . A 135 ASN CB . 34618 1 1239 . 1 . 1 135 135 ASN N N 15 126.071 0.005 . 1 . . . . A 135 ASN N . 34618 1 1240 . 1 . 1 135 135 ASN ND2 N 15 112.816 0.001 . 1 . . . . A 135 ASN ND2 . 34618 1 1241 . 1 . 1 136 136 GLY H H 1 8.315 0.002 . 1 . . . . A 136 GLY H . 34618 1 1242 . 1 . 1 136 136 GLY HA2 H 1 3.923 0.001 . 1 . . . . A 136 GLY HA2 . 34618 1 1243 . 1 . 1 136 136 GLY HA3 H 1 3.923 0.001 . 1 . . . . A 136 GLY HA3 . 34618 1 1244 . 1 . 1 136 136 GLY C C 13 176.827 0.001 . 1 . . . . A 136 GLY C . 34618 1 1245 . 1 . 1 136 136 GLY N N 15 108.758 0.001 . 1 . . . . A 136 GLY N . 34618 1 1246 . 1 . 1 139 139 PRO HA H 1 4.439 0.001 . 1 . . . . A 139 PRO HA . 34618 1 1247 . 1 . 1 139 139 PRO HB2 H 1 1.873 0.001 . 2 . . . . A 139 PRO HB2 . 34618 1 1248 . 1 . 1 139 139 PRO HB3 H 1 2.269 0.003 . 2 . . . . A 139 PRO HB3 . 34618 1 1249 . 1 . 1 139 139 PRO HG3 H 1 2.002 0.001 . 1 . . . . A 139 PRO HG3 . 34618 1 1250 . 1 . 1 139 139 PRO HD3 H 1 3.748 0.001 . 1 . . . . A 139 PRO HD3 . 34618 1 1251 . 1 . 1 139 139 PRO CA C 13 63.658 0.001 . 1 . . . . A 139 PRO CA . 34618 1 1252 . 1 . 1 139 139 PRO CB C 13 32.078 0.001 . 1 . . . . A 139 PRO CB . 34618 1 1253 . 1 . 1 139 139 PRO CG C 13 27.354 0.001 . 1 . . . . A 139 PRO CG . 34618 1 1254 . 1 . 1 139 139 PRO CD C 13 50.780 0.001 . 1 . . . . A 139 PRO CD . 34618 1 1255 . 1 . 1 140 140 ASP H H 1 8.299 0.002 . 1 . . . . A 140 ASP H . 34618 1 1256 . 1 . 1 140 140 ASP HA H 1 4.555 0.001 . 1 . . . . A 140 ASP HA . 34618 1 1257 . 1 . 1 140 140 ASP C C 13 176.757 0.001 . 1 . . . . A 140 ASP C . 34618 1 1258 . 1 . 1 140 140 ASP CA C 13 54.490 0.001 . 1 . . . . A 140 ASP CA . 34618 1 1259 . 1 . 1 140 140 ASP N N 15 119.432 0.008 . 1 . . . . A 140 ASP N . 34618 1 1260 . 1 . 1 141 141 HIS HA H 1 4.554 0.001 . 1 . . . . A 141 HIS HA . 34618 1 1261 . 1 . 1 141 141 HIS HB2 H 1 3.130 0.001 . 1 . . . . A 141 HIS HB2 . 34618 1 1262 . 1 . 1 141 141 HIS CA C 13 56.587 0.001 . 1 . . . . A 141 HIS CA . 34618 1 1263 . 1 . 1 141 141 HIS CB C 13 30.789 0.001 . 1 . . . . A 141 HIS CB . 34618 1 1264 . 1 . 1 142 142 ALA H H 1 8.214 0.003 . 1 . . . . A 142 ALA H . 34618 1 1265 . 1 . 1 142 142 ALA HA H 1 4.304 0.001 . 1 . . . . A 142 ALA HA . 34618 1 1266 . 1 . 1 142 142 ALA HB1 H 1 1.361 0.001 . 1 . . . . A 142 ALA HB1 . 34618 1 1267 . 1 . 1 142 142 ALA HB2 H 1 1.361 0.001 . 1 . . . . A 142 ALA HB2 . 34618 1 1268 . 1 . 1 142 142 ALA HB3 H 1 1.361 0.001 . 1 . . . . A 142 ALA HB3 . 34618 1 1269 . 1 . 1 142 142 ALA C C 13 175.343 0.001 . 1 . . . . A 142 ALA C . 34618 1 1270 . 1 . 1 142 142 ALA CA C 13 52.543 0.001 . 1 . . . . A 142 ALA CA . 34618 1 1271 . 1 . 1 142 142 ALA CB C 13 19.221 0.001 . 1 . . . . A 142 ALA CB . 34618 1 1272 . 1 . 1 142 142 ALA N N 15 124.950 0.020 . 1 . . . . A 142 ALA N . 34618 1 1273 . 1 . 1 143 143 ALA H H 1 8.187 0.002 . 1 . . . . A 143 ALA H . 34618 1 1274 . 1 . 1 143 143 ALA HA H 1 4.313 0.001 . 1 . . . . A 143 ALA HA . 34618 1 1275 . 1 . 1 143 143 ALA HB1 H 1 1.407 0.001 . 1 . . . . A 143 ALA HB1 . 34618 1 1276 . 1 . 1 143 143 ALA HB2 H 1 1.407 0.001 . 1 . . . . A 143 ALA HB2 . 34618 1 1277 . 1 . 1 143 143 ALA HB3 H 1 1.407 0.001 . 1 . . . . A 143 ALA HB3 . 34618 1 1278 . 1 . 1 143 143 ALA C C 13 177.538 0.001 . 1 . . . . A 143 ALA C . 34618 1 1279 . 1 . 1 143 143 ALA CA C 13 52.880 0.001 . 1 . . . . A 143 ALA CA . 34618 1 1280 . 1 . 1 143 143 ALA CB C 13 19.365 0.001 . 1 . . . . A 143 ALA CB . 34618 1 1281 . 1 . 1 143 143 ALA N N 15 123.010 0.014 . 1 . . . . A 143 ALA N . 34618 1 1282 . 1 . 1 144 144 GLY H H 1 8.257 0.004 . 1 . . . . A 144 GLY H . 34618 1 1283 . 1 . 1 144 144 GLY HA2 H 1 3.937 0.001 . 2 . . . . A 144 GLY HA2 . 34618 1 1284 . 1 . 1 144 144 GLY HA3 H 1 3.937 0.001 . 2 . . . . A 144 GLY HA3 . 34618 1 1285 . 1 . 1 144 144 GLY C C 13 178.396 0.001 . 1 . . . . A 144 GLY C . 34618 1 1286 . 1 . 1 144 144 GLY CA C 13 45.392 0.001 . 1 . . . . A 144 GLY CA . 34618 1 1287 . 1 . 1 144 144 GLY N N 15 107.553 0.018 . 1 . . . . A 144 GLY N . 34618 1 1288 . 1 . 1 145 145 ASP H H 1 8.156 0.003 . 1 . . . . A 145 ASP H . 34618 1 1289 . 1 . 1 145 145 ASP HA H 1 4.580 0.001 . 1 . . . . A 145 ASP HA . 34618 1 1290 . 1 . 1 145 145 ASP HB2 H 1 2.572 0.001 . 2 . . . . A 145 ASP HB2 . 34618 1 1291 . 1 . 1 145 145 ASP HB3 H 1 2.650 0.001 . 2 . . . . A 145 ASP HB3 . 34618 1 1292 . 1 . 1 145 145 ASP C C 13 173.917 0.001 . 1 . . . . A 145 ASP C . 34618 1 1293 . 1 . 1 145 145 ASP CA C 13 54.368 0.001 . 1 . . . . A 145 ASP CA . 34618 1 1294 . 1 . 1 145 145 ASP CB C 13 41.353 0.001 . 1 . . . . A 145 ASP CB . 34618 1 1295 . 1 . 1 145 145 ASP N N 15 120.083 0.004 . 1 . . . . A 145 ASP N . 34618 1 1296 . 1 . 1 146 146 HIS H H 1 8.048 0.001 . 1 . . . . A 146 HIS H . 34618 1 1297 . 1 . 1 146 146 HIS C C 13 176.136 0.001 . 1 . . . . A 146 HIS C . 34618 1 1298 . 1 . 1 146 146 HIS N N 15 123.925 0.001 . 1 . . . . A 146 HIS N . 34618 1 1299 . 2 . 2 1 1 HEC HAB H 1 -2.409 0.001 . 2 . . . . A 201 HEC HAB . 34618 1 1300 . 2 . 2 1 1 HEC HBB1 H 1 -1.299 0.001 . 2 . . . . A 201 HEC HBB1 . 34618 1 1301 . 2 . 2 1 1 HEC HBB2 H 1 -1.299 0.001 . 2 . . . . A 201 HEC HBB2 . 34618 1 1302 . 2 . 2 1 1 HEC HBB3 H 1 -1.299 0.001 . 2 . . . . A 201 HEC HBB3 . 34618 1 1303 . 2 . 2 1 1 HEC HMB1 H 1 -1.915 0.001 . 2 . . . . A 201 HEC HMB1 . 34618 1 1304 . 2 . 2 1 1 HEC HMB2 H 1 -1.915 0.001 . 2 . . . . A 201 HEC HMB2 . 34618 1 1305 . 2 . 2 1 1 HEC HMB3 H 1 -1.915 0.001 . 2 . . . . A 201 HEC HMB3 . 34618 1 1306 . 2 . 2 1 1 HEC HAC H 1 -1.641 0.001 . 2 . . . . A 201 HEC HAC . 34618 1 1307 . 2 . 2 1 1 HEC HBC1 H 1 -0.665 0.001 . 2 . . . . A 201 HEC HBC1 . 34618 1 1308 . 2 . 2 1 1 HEC HBC2 H 1 -0.665 0.001 . 2 . . . . A 201 HEC HBC2 . 34618 1 1309 . 2 . 2 1 1 HEC HBC3 H 1 -0.665 0.001 . 2 . . . . A 201 HEC HBC3 . 34618 1 1310 . 2 . 2 1 1 HEC HMC1 H 1 0.476 0.001 . 2 . . . . A 201 HEC HMC1 . 34618 1 1311 . 2 . 2 1 1 HEC HMC2 H 1 0.476 0.001 . 2 . . . . A 201 HEC HMC2 . 34618 1 1312 . 2 . 2 1 1 HEC HMC3 H 1 0.476 0.001 . 2 . . . . A 201 HEC HMC3 . 34618 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34618 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number Position F1 Position F2 Position F3 Height Volume 1 4.08200 54.80985 2.85101 7.66312e+04 1.53963e+06 2 4.07957 54.65598 2.06643 8.86508e+04 1.98729e+06 3 4.08150 54.74998 1.39297 1.03522e+06 2.35019e+07 4 4.07861 54.77110 8.70770 6.32075e+04 1.35848e+06 5 4.08204 54.74632 7.14734 1.52392e+05 3.43739e+06 6 3.14031 61.77332 2.35634 1.68242e+05 3.71923e+06 7 3.14173 61.76528 2.09067 2.08022e+05 4.68678e+06 8 3.13711 61.80684 0.97452 9.70352e+04 2.01547e+06 9 3.13824 61.78036 0.02675 1.70100e+05 3.77477e+06 10 3.13912 61.83276 8.23924 1.22081e+05 2.74469e+06 11 3.13983 61.80863 7.53837 1.41866e+05 3.23487e+06 12 3.13996 61.78540 7.10365 7.79480e+04 1.74675e+06 13 3.14105 61.78817 5.96079 1.05629e+05 2.38660e+06 14 0.88201 28.96606 3.21790 7.42175e+04 1.74496e+06 15 0.88068 28.99310 1.39919 3.56008e+05 8.50938e+06 16 -1.22204 20.88476 -2.25229 4.06403e+05 8.85274e+06 17 -1.22055 20.83624 2.76755 1.75667e+05 3.82805e+06 18 -1.22278 20.87420 2.33649 1.90502e+05 4.22379e+06 19 -1.22267 20.90065 1.91153 1.92088e+05 4.21936e+06 20 -1.22267 20.86510 1.43280 1.13444e+05 2.52661e+06 21 -1.22220 20.87849 1.11167 3.61333e+05 7.92208e+06 22 -1.22055 20.83624 0.72971 7.43210e+04 1.66259e+06 23 -1.22166 20.86797 0.12404 2.37094e+05 5.27066e+06 24 -1.22250 20.83624 -0.12346 2.58381e+05 5.69789e+06 25 -1.22233 20.88929 -0.55597 1.97872e+05 4.36278e+06 26 -1.22283 20.90447 9.35951 5.91830e+04 1.27330e+06 27 -1.22006 20.89898 8.43308 6.17082e+04 1.42409e+06 28 -1.22143 20.88925 7.24597 1.54265e+05 3.40004e+06 29 -1.21904 20.83624 6.89715 7.68612e+04 1.69854e+06 30 3.86503 62.27943 3.11713 2.94313e+05 6.83900e+06 31 3.86781 62.27943 1.78115 2.74752e+05 6.30891e+06 32 3.86875 62.27943 1.39550 1.09720e+05 2.56187e+06 33 3.86792 62.27943 8.43782 7.95590e+04 1.86568e+06 34 3.86634 62.28452 7.68912 1.48708e+05 3.52922e+06 35 3.86608 62.29607 7.03005 1.81623e+05 4.22523e+06 36 2.34452 65.50763 -1.22510 1.01088e+05 2.36507e+06 37 2.34881 65.51016 -2.25188 9.60320e+04 2.22808e+06 38 2.31886 36.52346 7.13777 1.04930e+05 2.39164e+06 39 1.46890 19.39812 2.46042 1.03856e+05 2.10802e+06 40 1.46938 19.39389 2.26339 1.82414e+05 3.62601e+06 41 1.51881 19.42716 7.91743 3.06632e+05 6.85153e+06 42 3.98854 62.07086 2.93564 3.53916e+05 8.12697e+06 43 3.98810 62.08018 2.54608 2.04398e+05 4.63999e+06 44 3.98487 62.15643 1.69856 6.75520e+04 1.57933e+06 45 3.98771 62.07962 0.67401 3.32720e+05 7.63061e+06 46 3.98882 62.07298 8.56443 1.51176e+05 3.49561e+06 47 3.98468 62.08711 7.75503 1.09732e+05 2.61466e+06 48 3.99012 62.04768 6.73387 1.46394e+05 3.36345e+06 49 4.28975 62.79448 3.24484 8.48632e+04 2.05038e+06 50 4.29485 62.82265 1.87083 1.07640e+06 2.37749e+07 51 4.29522 62.82830 1.36239 1.65006e+05 3.82353e+06 52 4.29190 62.82585 7.86775 1.06356e+05 2.44445e+06 53 2.23932 27.74649 4.46159 1.81885e+05 4.23425e+06 54 2.24055 27.79432 3.91698 3.05212e+05 7.00006e+06 55 4.55616 57.61731 9.00764 8.01205e+04 1.79432e+06 56 3.22041 64.93701 2.84688 1.01425e+05 2.06814e+06 57 3.21977 64.93701 1.69697 1.24014e+05 2.78270e+06 58 3.22070 64.93701 1.40699 1.33016e+05 3.03711e+06 59 3.22054 64.93701 0.63761 2.90044e+05 6.53172e+06 60 3.22243 64.93701 4.12402 8.09858e+04 1.78447e+06 61 3.22051 64.93701 7.29650 1.07804e+05 2.39965e+06 62 3.06321 33.40429 1.75480 7.73122e+04 1.70584e+06 63 3.05727 33.39661 0.57193 7.33535e+04 1.66207e+06 64 3.05362 33.31965 7.83188 6.16828e+04 1.48466e+06 65 3.49519 41.53712 9.36007 8.05345e+04 1.83156e+06 66 3.49416 41.53161 5.64476 8.02985e+04 1.89085e+06 67 3.41204 32.14353 4.78594 6.44210e+04 1.43205e+06 68 3.88334 58.49396 1.66608 7.65644e+05 1.74732e+07 69 3.88294 58.49396 1.28741 4.10873e+05 9.15156e+06 70 3.88264 58.49396 7.73073 1.01331e+05 2.27064e+06 71 3.88481 58.57415 7.41217 2.63978e+05 5.93699e+06 72 2.31531 28.02182 0.68509 7.72032e+04 1.73109e+06 73 2.31705 28.07976 4.56181 1.34168e+05 3.24126e+06 74 2.31306 28.02182 3.48538 6.30788e+04 1.46341e+06 75 1.47969 27.16605 2.98963 2.51580e+05 5.67074e+06 76 1.71676 42.44225 0.92923 2.34660e+05 5.30290e+06 77 1.71693 42.43593 4.33827 1.94060e+05 4.34976e+06 78 1.72162 42.42050 8.01363 8.22702e+04 1.88323e+06 79 0.48334 18.10374 0.11751 1.18634e+05 2.52946e+06 80 0.48147 18.16132 -0.11800 5.17086e+05 1.09665e+07 81 0.48087 18.17665 4.74811 1.78238e+05 3.88325e+06 82 0.48110 18.17645 4.42471 1.44821e+05 3.23663e+06 83 0.48114 18.15268 3.90632 2.09089e+05 4.48555e+06 84 0.48122 18.15858 3.21553 1.14556e+05 2.47024e+06 85 0.48157 18.15960 2.69539 6.95235e+05 1.50878e+07 86 0.48220 18.14335 2.28451 9.29772e+04 1.93963e+06 87 0.48138 18.12578 1.81521 1.48852e+05 3.25453e+06 88 0.47988 18.15189 1.44081 1.08580e+05 2.30483e+06 89 0.48284 18.15612 0.83661 2.66625e+05 5.42200e+06 90 0.48146 18.16873 8.30826 4.41244e+05 9.70190e+06 91 0.48160 18.15208 7.69817 2.25958e+05 5.01552e+06 92 2.92135 41.95567 0.87641 3.90215e+05 8.83077e+06 93 2.92038 41.92820 3.97331 3.62948e+05 8.45726e+06 94 2.98293 41.88233 7.84439 6.10808e+04 1.41034e+06 95 1.82392 28.36214 0.63951 6.17385e+04 1.55974e+06 96 3.11891 41.39149 2.54322 6.46531e+05 1.56439e+07 97 3.12167 41.37381 4.47029 2.55727e+05 6.14567e+06 98 3.12041 41.39149 8.07169 1.17241e+05 2.79783e+06 99 2.74973 40.33173 0.86029 9.67788e+04 2.19216e+06 100 0.61745 20.47784 4.75823 9.54278e+04 2.12976e+06 101 0.61800 20.46284 4.15368 4.79200e+05 1.04957e+07 102 0.61831 20.47574 3.81263 2.21881e+05 4.82728e+06 103 0.61748 20.47625 3.18741 2.37875e+05 5.07689e+06 104 0.61823 20.45370 2.57545 2.32183e+05 4.86043e+06 105 0.61868 20.42459 2.10017 2.57049e+05 5.61636e+06 106 0.61817 20.46029 1.77949 7.45088e+05 1.62558e+07 107 0.61872 20.49256 1.43983 3.50350e+05 7.70561e+06 108 0.61857 20.42459 8.28464 7.09602e+04 1.48881e+06 109 0.61823 20.47740 7.69176 7.69610e+04 1.66988e+06 110 2.19943 41.98565 1.37215 1.56540e+05 3.74589e+06 111 2.19671 42.02665 0.70473 1.73638e+05 3.96327e+06 112 2.19504 42.06634 0.29161 6.25028e+04 1.41220e+06 113 2.19357 42.01965 3.87786 1.27238e+05 3.04045e+06 114 2.19929 41.98565 3.06033 3.41554e+05 8.02961e+06 115 2.19267 41.98565 7.12015 6.02970e+04 1.36275e+06 116 2.24010 44.05984 3.93060 1.95216e+05 4.64905e+06 117 2.24611 44.07270 7.25968 1.00807e+05 2.30161e+06 118 2.93187 39.83096 0.75287 5.95295e+04 1.39241e+06 119 2.93504 39.84892 3.98498 2.13661e+05 5.13236e+06 120 2.93142 39.80753 3.44069 2.31254e+05 5.51349e+06 121 2.93489 39.83096 8.56151 2.17987e+05 5.23914e+06 122 2.93392 39.79607 6.73180 1.94172e+05 4.60519e+06 123 1.17730 20.50400 4.49459 2.01066e+05 4.34441e+06 124 1.17884 20.50400 3.95003 7.90121e+05 1.68498e+07 125 1.18347 20.51472 2.60507 7.28982e+04 1.44953e+06 126 1.17796 20.55723 2.09490 7.10876e+05 1.51624e+07 127 1.17888 20.54915 8.54517 3.02084e+05 6.43200e+06 128 1.17895 20.54179 7.48940 4.70580e+05 1.01452e+07 129 0.90077 10.33907 4.65588 7.75467e+05 1.68764e+07 130 0.89956 10.35092 4.29002 8.37712e+04 1.79176e+06 131 0.89991 10.30985 3.91024 8.18022e+04 1.70097e+06 132 0.90257 10.34062 3.15770 1.55980e+05 3.18148e+06 133 0.90145 10.34433 2.05837 3.56427e+05 7.65535e+06 134 0.90080 10.37021 1.75994 2.61664e+05 5.60852e+06 135 0.89969 10.28587 8.93133 1.66092e+05 3.60318e+06 136 1.62814 43.13215 0.61778 3.49346e+05 8.32965e+06 137 1.62860 43.14376 3.85669 8.35280e+04 1.93491e+06 138 1.62216 43.16246 8.20648 1.06280e+05 2.53536e+06 139 2.21714 26.89678 2.57538 2.08816e+05 5.01407e+06 140 2.22094 26.84376 9.27888 8.82740e+04 2.12100e+06 141 2.21740 26.75808 5.51495 9.84145e+04 2.32345e+06 142 2.65983 33.13524 0.71822 1.23860e+05 2.79624e+06 143 2.65829 33.13524 6.85944 6.33852e+04 1.30968e+06 144 2.74731 33.37691 0.57536 1.09088e+05 2.52523e+06 145 2.74832 33.36838 3.07678 2.89849e+05 6.88899e+06 146 2.75097 33.31965 7.82199 7.78822e+04 1.84746e+06 147 3.65656 43.73990 4.75830 1.92389e+05 4.37144e+06 148 3.65682 43.73954 7.14734 9.36018e+04 2.02799e+06 149 2.42561 30.47714 1.49273 1.86034e+05 4.42622e+06 150 2.42694 30.54426 4.49559 3.73107e+05 8.83594e+06 151 0.83206 21.06082 3.58444 6.17786e+05 1.29208e+07 152 0.83323 21.07008 2.04706 1.07795e+06 2.30621e+07 153 0.83442 21.02387 8.23208 1.84058e+05 3.95544e+06 154 0.83396 21.07719 7.71418 2.50543e+05 5.44435e+06 155 0.83438 21.04754 6.70848 7.98178e+04 1.69880e+06 156 2.69866 31.79091 2.13546 1.01192e+05 2.46428e+06 157 2.69654 31.70167 1.34756 2.69336e+05 6.59481e+06 158 2.69688 31.70167 3.83338 6.18850e+04 1.29689e+06 159 2.69880 31.76829 8.83702 1.53926e+05 3.68018e+06 160 2.69962 31.70157 7.89363 1.01186e+05 2.46736e+06 161 4.46589 47.52679 0.48519 7.55500e+04 1.73462e+06 162 4.46811 47.58755 9.08693 1.35452e+05 3.12915e+06 163 4.47240 47.58755 7.16752 8.39062e+04 1.96071e+06 164 4.44636 58.49258 2.10824 5.65373e+05 1.27968e+07 165 4.44479 58.49258 1.81501 4.15374e+05 9.36687e+06 166 4.44509 58.54521 8.54740 1.95508e+05 4.36868e+06 167 1.98330 44.01548 4.41870 5.81512e+04 1.34898e+06 168 1.97977 44.07118 3.93752 2.84088e+05 6.55444e+06 169 1.98046 44.06887 2.23748 1.16444e+06 2.75870e+07 170 4.98917 47.62274 10.48428 1.23592e+05 2.94823e+06 171 4.99012 47.61941 7.71328 1.29636e+05 3.03397e+06 172 -0.55491 26.59905 -1.23070 1.55420e+05 3.47596e+06 173 -0.55489 26.59193 3.07350 5.92225e+04 1.34094e+06 174 -0.55558 26.61331 2.80897 1.78026e+05 3.90453e+06 175 -0.55393 26.62261 2.19493 8.12782e+04 1.88402e+06 176 -0.55610 26.63601 1.54777 2.62756e+05 5.87996e+06 177 -0.55374 26.59297 1.02908 3.05390e+05 6.75730e+06 178 -0.55561 26.66225 0.68728 2.44924e+05 5.39459e+06 179 -0.55638 26.59297 0.01974 5.04663e+05 1.13269e+07 180 -0.55493 26.60252 -0.18373 4.86051e+05 1.08406e+07 181 -0.55553 26.59297 7.57897 6.62302e+04 1.44721e+06 182 -0.18949 25.18368 -0.55554 4.02161e+05 8.00943e+06 183 -0.18968 25.18368 -1.23502 1.22789e+05 2.65878e+06 184 -0.18849 25.18368 4.53737 1.51313e+05 3.39719e+06 185 -0.19166 25.25020 3.85824 5.72962e+04 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3.12261e+05 7.62900e+06 1638 4.30186 57.42009 7.90719 3.09754e+05 7.18594e+06 1639 1.48041 18.88513 4.33322 1.08078e+06 2.56074e+07 1640 4.34342 55.43053 1.46834 2.42289e+05 5.99520e+06 1641 4.34342 55.43053 1.71591 5.78197e+05 1.30177e+07 1642 0.90510 23.52982 1.63376 6.37453e+05 1.31224e+07 1643 0.90414 23.52982 1.71516 8.25882e+05 1.65194e+07 1644 0.90444 23.52982 4.34785 4.73455e+05 9.49609e+06 1645 0.95132 25.02600 7.86728 6.87855e+04 1.74194e+06 1646 0.95272 25.02600 4.33980 1.04372e+05 2.19808e+06 1647 0.95413 25.02600 3.99548 7.75230e+04 1.65274e+06 1648 0.95132 25.02600 3.56333 2.85430e+04 5.22648e+05 1649 0.94991 25.02600 2.97308 7.05848e+04 1.60517e+06 1650 1.71384 26.85753 7.99150 1.07346e+05 2.50518e+06 1651 4.43597 61.71823 8.14533 5.37512e+04 1.11265e+06 1652 4.44044 63.65808 8.24371 6.54460e+04 1.57932e+06 1653 4.43843 63.65808 2.27132 3.39324e+05 7.65233e+06 1654 2.26882 32.07828 3.74857 1.19336e+05 2.98406e+06 1655 1.87370 32.07828 4.32421 3.07203e+05 7.49830e+06 1656 4.09037 57.49589 3.40773 9.73418e+04 2.41979e+06 1657 4.09212 57.49589 1.34645 9.20108e+04 2.16017e+06 1658 4.09230 57.49589 7.16203 2.73619e+05 6.29599e+06 1659 4.09613 57.49589 7.70787 5.72128e+04 1.52997e+06 1660 4.09249 57.49589 8.54675 4.93234e+05 1.16964e+07 1661 4.09096 57.49589 8.21350 2.08145e+05 4.90628e+06 1662 0.90209 25.88989 6.71428 1.15574e+05 2.81357e+06 1663 2.72131 40.76497 4.78937 4.91925e+05 1.19768e+07 1664 2.78467 40.76497 4.78471 4.26081e+05 1.01522e+07 1665 4.23091 63.07272 7.89984 9.25870e+04 2.17880e+06 1666 4.22905 63.07272 3.28386 1.37894e+05 3.13941e+06 1667 4.22869 63.07272 3.34163 1.24899e+05 2.84900e+06 1668 4.22862 63.07272 1.65154 6.23314e+05 1.41632e+07 1669 4.22862 63.07272 1.19060 1.18021e+05 2.72845e+06 1670 4.22776 63.07272 0.42558 3.77808e+05 8.50078e+06 1671 0.42146 31.89577 3.28758 7.87405e+04 1.75762e+06 1672 0.42426 31.89577 4.22824 2.20201e+05 5.07266e+06 1673 0.42472 31.89577 1.64818 6.31967e+05 1.44918e+07 1674 0.42509 31.89577 1.18838 1.18528e+05 2.65275e+06 1675 1.64707 31.89487 0.42129 6.94646e+05 1.62138e+07 1676 1.65095 31.89487 1.19275 1.99576e+05 4.81852e+06 1677 1.65072 31.89487 3.28448 1.18286e+05 2.76906e+06 1678 1.64941 31.89487 4.22685 3.54996e+05 8.44384e+06 1679 3.34199 50.54924 0.22160 7.17862e+04 1.62018e+06 1680 3.28312 50.54924 0.22160 8.86670e+04 2.07621e+06 1681 3.34327 50.54924 1.18778 1.38390e+05 3.24795e+06 1682 3.28568 50.54924 1.19098 1.70255e+05 4.08986e+06 1683 3.34327 50.54924 1.65167 5.46765e+04 1.28500e+06 1684 3.28696 50.54924 1.64847 7.70308e+04 1.83555e+06 1685 3.34199 50.54924 3.94875 1.53602e+05 3.51471e+06 1686 3.28583 50.54924 3.94893 1.70019e+05 3.97622e+06 1687 0.22416 25.92544 4.21442 3.64970e+04 8.72775e+05 1688 0.22499 25.92544 3.28551 1.66473e+05 3.90372e+06 1689 0.22499 25.92544 3.33994 1.58126e+05 3.73163e+06 1690 0.22460 25.92544 1.64735 1.07520e+05 2.54344e+06 1691 0.22460 25.92544 1.18637 4.44532e+05 1.04382e+07 1692 1.19064 25.92910 0.22518 5.95716e+05 1.35800e+07 1693 1.18894 25.92910 3.28206 2.96202e+05 6.82521e+06 1694 1.18894 25.92910 3.33930 2.83664e+05 6.54596e+06 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . aliased 12.213 ppm . . . 4.753 . . 34618 1 2 . . C 13 C-aliphatic . aliased 39.996 ppm . . . 27.265 . . 34618 1 3 . . H 1 H-aliphatic . aliased 14.995 ppm . . . 4.753 . . 34618 1 stop_ save_