data_27830 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27830 _Entry.Title ; Backbone 1H, 13C and 15N Chemical Shift Assignment of complex of MarH with L-Trp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-07 _Entry.Accession_date 2019-03-07 _Entry.Last_release_date 2019-03-07 _Entry.Original_release_date 2019-03-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Bin Liu . . . . 27830 2 Xiaofang Ma . . . . 27830 3 Kaifeng Hu . . . . 27830 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27830 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 391 27830 '15N chemical shifts' 103 27830 '1H chemical shifts' 484 27830 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 . . 2020-01-22 2019-03-07 update BMRB 'update entry citation' 27830 1 . . 2019-04-11 2019-03-07 original author 'original release' 27830 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27830 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31681917 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of the mechanism of beta-methyl epimerization by enzyme MarH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Org. Biomol. Chem.' _Citation.Journal_name_full 'Organic & biomolecular chemistry' _Citation.Journal_volume 17 _Citation.Journal_issue 44 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1477-0539 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9605 _Citation.Page_last 9614 _Citation.Year 2019 _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 Bin Liu B. . . . 27830 1 2 Yan Hou Y. . . . 27830 1 3 Xiaozheng Wang X. . . . 27830 1 4 Xiaofang Ma X. . . . 27830 1 5 Shiqi Fang S. . . . 27830 1 6 Tao Huang T. . . . 27830 1 7 Yanli Chen Y. . . . 27830 1 8 Zhiqiang Bai Z. . . . 27830 1 9 Shuangjun Lin S. . . . 27830 1 10 Rundong Zhang R. . . . 27830 1 11 Kaifeng Hu K. . . . 27830 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27830 _Assembly.ID 1 _Assembly.Name 'Complex of MarH with L-Trp' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MarH 1 $MarH A . yes native no no . . . 27830 1 2 L-Tryptophan 2 $entity_TRP B . no native no no . . . 27830 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MarH _Entity.Sf_category entity _Entity.Sf_framecode MarH _Entity.Entry_ID 27830 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MarH _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSRPADPEIVEGLPIPLAVA GHHQPAPFYLTADMFGGLPV QLAGGELSTLVGKPVAAPHT HPVDELYLLVSPNKGGARIE VQLDGRRHELLSPAVMRIPA GSEHCFLTLEAEVGSYCFGI LLGDRL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 126 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 4 GLY . 27830 1 2 5 SER . 27830 1 3 6 ARG . 27830 1 4 7 PRO . 27830 1 5 8 ALA . 27830 1 6 9 ASP . 27830 1 7 10 PRO . 27830 1 8 11 GLU . 27830 1 9 12 ILE . 27830 1 10 13 VAL . 27830 1 11 14 GLU . 27830 1 12 15 GLY . 27830 1 13 16 LEU . 27830 1 14 17 PRO . 27830 1 15 18 ILE . 27830 1 16 19 PRO . 27830 1 17 20 LEU . 27830 1 18 21 ALA . 27830 1 19 22 VAL . 27830 1 20 23 ALA . 27830 1 21 24 GLY . 27830 1 22 25 HIS . 27830 1 23 26 HIS . 27830 1 24 27 GLN . 27830 1 25 28 PRO . 27830 1 26 29 ALA . 27830 1 27 30 PRO . 27830 1 28 31 PHE . 27830 1 29 32 TYR . 27830 1 30 33 LEU . 27830 1 31 34 THR . 27830 1 32 35 ALA . 27830 1 33 36 ASP . 27830 1 34 37 MET . 27830 1 35 38 PHE . 27830 1 36 39 GLY . 27830 1 37 40 GLY . 27830 1 38 41 LEU . 27830 1 39 42 PRO . 27830 1 40 43 VAL . 27830 1 41 44 GLN . 27830 1 42 45 LEU . 27830 1 43 46 ALA . 27830 1 44 47 GLY . 27830 1 45 48 GLY . 27830 1 46 49 GLU . 27830 1 47 50 LEU . 27830 1 48 51 SER . 27830 1 49 52 THR . 27830 1 50 53 LEU . 27830 1 51 54 VAL . 27830 1 52 55 GLY . 27830 1 53 56 LYS . 27830 1 54 57 PRO . 27830 1 55 58 VAL . 27830 1 56 59 ALA . 27830 1 57 60 ALA . 27830 1 58 61 PRO . 27830 1 59 62 HIS . 27830 1 60 63 THR . 27830 1 61 64 HIS . 27830 1 62 65 PRO . 27830 1 63 66 VAL . 27830 1 64 67 ASP . 27830 1 65 68 GLU . 27830 1 66 69 LEU . 27830 1 67 70 TYR . 27830 1 68 71 LEU . 27830 1 69 72 LEU . 27830 1 70 73 VAL . 27830 1 71 74 SER . 27830 1 72 75 PRO . 27830 1 73 76 ASN . 27830 1 74 77 LYS . 27830 1 75 78 GLY . 27830 1 76 79 GLY . 27830 1 77 80 ALA . 27830 1 78 81 ARG . 27830 1 79 82 ILE . 27830 1 80 83 GLU . 27830 1 81 84 VAL . 27830 1 82 85 GLN . 27830 1 83 86 LEU . 27830 1 84 87 ASP . 27830 1 85 88 GLY . 27830 1 86 89 ARG . 27830 1 87 90 ARG . 27830 1 88 91 HIS . 27830 1 89 92 GLU . 27830 1 90 93 LEU . 27830 1 91 94 LEU . 27830 1 92 95 SER . 27830 1 93 96 PRO . 27830 1 94 97 ALA . 27830 1 95 98 VAL . 27830 1 96 99 MET . 27830 1 97 100 ARG . 27830 1 98 101 ILE . 27830 1 99 102 PRO . 27830 1 100 103 ALA . 27830 1 101 104 GLY . 27830 1 102 105 SER . 27830 1 103 106 GLU . 27830 1 104 107 HIS . 27830 1 105 108 CYS . 27830 1 106 109 PHE . 27830 1 107 110 LEU . 27830 1 108 111 THR . 27830 1 109 112 LEU . 27830 1 110 113 GLU . 27830 1 111 114 ALA . 27830 1 112 115 GLU . 27830 1 113 116 VAL . 27830 1 114 117 GLY . 27830 1 115 118 SER . 27830 1 116 119 TYR . 27830 1 117 120 CYS . 27830 1 118 121 PHE . 27830 1 119 122 GLY . 27830 1 120 123 ILE . 27830 1 121 124 LEU . 27830 1 122 125 LEU . 27830 1 123 126 GLY . 27830 1 124 127 ASP . 27830 1 125 128 ARG . 27830 1 126 129 LEU . 27830 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27830 1 . SER 2 2 27830 1 . ARG 3 3 27830 1 . PRO 4 4 27830 1 . ALA 5 5 27830 1 . ASP 6 6 27830 1 . PRO 7 7 27830 1 . GLU 8 8 27830 1 . ILE 9 9 27830 1 . VAL 10 10 27830 1 . GLU 11 11 27830 1 . GLY 12 12 27830 1 . LEU 13 13 27830 1 . PRO 14 14 27830 1 . ILE 15 15 27830 1 . PRO 16 16 27830 1 . LEU 17 17 27830 1 . ALA 18 18 27830 1 . VAL 19 19 27830 1 . ALA 20 20 27830 1 . GLY 21 21 27830 1 . HIS 22 22 27830 1 . HIS 23 23 27830 1 . GLN 24 24 27830 1 . PRO 25 25 27830 1 . ALA 26 26 27830 1 . PRO 27 27 27830 1 . PHE 28 28 27830 1 . TYR 29 29 27830 1 . LEU 30 30 27830 1 . THR 31 31 27830 1 . ALA 32 32 27830 1 . ASP 33 33 27830 1 . MET 34 34 27830 1 . PHE 35 35 27830 1 . GLY 36 36 27830 1 . GLY 37 37 27830 1 . LEU 38 38 27830 1 . PRO 39 39 27830 1 . VAL 40 40 27830 1 . GLN 41 41 27830 1 . LEU 42 42 27830 1 . ALA 43 43 27830 1 . GLY 44 44 27830 1 . GLY 45 45 27830 1 . GLU 46 46 27830 1 . LEU 47 47 27830 1 . SER 48 48 27830 1 . THR 49 49 27830 1 . LEU 50 50 27830 1 . VAL 51 51 27830 1 . GLY 52 52 27830 1 . LYS 53 53 27830 1 . PRO 54 54 27830 1 . VAL 55 55 27830 1 . ALA 56 56 27830 1 . ALA 57 57 27830 1 . PRO 58 58 27830 1 . HIS 59 59 27830 1 . THR 60 60 27830 1 . HIS 61 61 27830 1 . PRO 62 62 27830 1 . VAL 63 63 27830 1 . ASP 64 64 27830 1 . GLU 65 65 27830 1 . LEU 66 66 27830 1 . TYR 67 67 27830 1 . LEU 68 68 27830 1 . LEU 69 69 27830 1 . VAL 70 70 27830 1 . SER 71 71 27830 1 . PRO 72 72 27830 1 . ASN 73 73 27830 1 . LYS 74 74 27830 1 . GLY 75 75 27830 1 . GLY 76 76 27830 1 . ALA 77 77 27830 1 . ARG 78 78 27830 1 . ILE 79 79 27830 1 . GLU 80 80 27830 1 . VAL 81 81 27830 1 . GLN 82 82 27830 1 . LEU 83 83 27830 1 . ASP 84 84 27830 1 . GLY 85 85 27830 1 . ARG 86 86 27830 1 . ARG 87 87 27830 1 . HIS 88 88 27830 1 . GLU 89 89 27830 1 . LEU 90 90 27830 1 . LEU 91 91 27830 1 . SER 92 92 27830 1 . PRO 93 93 27830 1 . ALA 94 94 27830 1 . VAL 95 95 27830 1 . MET 96 96 27830 1 . ARG 97 97 27830 1 . ILE 98 98 27830 1 . PRO 99 99 27830 1 . ALA 100 100 27830 1 . GLY 101 101 27830 1 . SER 102 102 27830 1 . GLU 103 103 27830 1 . HIS 104 104 27830 1 . CYS 105 105 27830 1 . PHE 106 106 27830 1 . LEU 107 107 27830 1 . THR 108 108 27830 1 . LEU 109 109 27830 1 . GLU 110 110 27830 1 . ALA 111 111 27830 1 . GLU 112 112 27830 1 . VAL 113 113 27830 1 . GLY 114 114 27830 1 . SER 115 115 27830 1 . TYR 116 116 27830 1 . CYS 117 117 27830 1 . PHE 118 118 27830 1 . GLY 119 119 27830 1 . ILE 120 120 27830 1 . LEU 121 121 27830 1 . LEU 122 122 27830 1 . GLY 123 123 27830 1 . ASP 124 124 27830 1 . ARG 125 125 27830 1 . LEU 126 126 27830 1 stop_ save_ save_entity_TRP _Entity.Sf_category entity _Entity.Sf_framecode entity_TRP _Entity.Entry_ID 27830 _Entity.ID 2 _Entity.BMRB_code TRP _Entity.Name entity_TRP _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 TRP _Entity.Nonpolymer_comp_label $chem_comp_TRP _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 204.225 _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 TRYPTOPHAN BMRB 27830 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID TRYPTOPHAN BMRB 27830 2 TRP 'Three letter code' 27830 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 TRP $chem_comp_TRP 27830 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 27830 _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 $MarH . 1883 organism . Streptomyces Streptomyces . . Bacteria . Streptomyces . . . . . . . . . . . . . . 27830 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 27830 _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 $MarH . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 27830 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TRP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TRP _Chem_comp.Entry_ID 27830 _Chem_comp.ID TRP _Chem_comp.Provenance PDB _Chem_comp.Name TRYPTOPHAN _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TRP _Chem_comp.PDB_code TRP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces LTR _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code TRP _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.225 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI InChI 1.03 27830 TRP N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 27830 TRP N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 27830 TRP O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 27830 TRP QIVBCDIJIAJPQS-VIFPVBQESA-N InChIKey InChI 1.03 27830 TRP c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27830 TRP c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27830 TRP 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 '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27830 TRP L-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 27830 TRP 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 N N N N . N . . N 0 . . . 1 no no . . . . 74.708 . 60.512 . 32.843 . 1.278 1.121 2.059 1 . 27830 TRP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 74.400 . 61.735 . 32.114 . -0.008 0.417 1.970 2 . 27830 TRP C C C C . C . . N 0 . . . 1 no no . . . . 73.588 . 61.411 . 30.840 . -0.490 0.076 3.357 3 . 27830 TRP O O O O . O . . N 0 . . . 1 no no . . . . 72.939 . 62.292 . 30.277 . 0.308 -0.130 4.240 4 . 27830 TRP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 75.684 . 62.473 . 31.706 . 0.168 -0.868 1.161 5 . 27830 TRP CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 76.675 . 62.727 . 32.832 . 0.650 -0.526 -0.225 6 . 27830 TRP CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 77.753 . 61.964 . 33.157 . 1.928 -0.418 -0.622 7 . 27830 TRP CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 76.646 . 63.805 . 33.777 . -0.186 -0.256 -1.396 8 . 27830 TRP NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 78.403 . 62.494 . 34.247 . 1.978 -0.095 -1.951 9 . 27830 TRP CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 77.741 . 63.625 . 34.650 . 0.701 0.014 -2.454 10 . 27830 TRP CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 75.796 . 64.902 . 33.974 . -1.564 -0.210 -1.615 11 . 27830 TRP CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 78.014 . 64.499 . 35.709 . 0.190 0.314 -3.712 12 . 27830 TRP CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 76.065 . 65.776 . 35.031 . -2.044 0.086 -2.859 13 . 27830 TRP CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 77.168 . 65.565 . 35.884 . -1.173 0.348 -3.907 14 . 27830 TRP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 73.495 . 60.470 . 30.438 . -1.806 0.001 3.610 15 . 27830 TRP H H H H . H . . N 0 . . . 1 no no . . . . 75.244 . 60.725 . 33.684 . 1.921 0.493 2.518 16 . 27830 TRP H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 75.182 . 59.827 . 32.253 . 1.611 1.237 1.113 17 . 27830 TRP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 73.801 . 62.387 . 32.790 . -0.740 1.058 1.479 18 . 27830 TRP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 76.185 . 61.933 . 30.869 . 0.900 -1.509 1.652 19 . 27830 TRP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 75.429 . 63.431 . 31.197 . -0.786 -1.390 1.095 20 . 27830 TRP HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 78.055 . 61.051 . 32.616 . 2.789 -0.564 0.012 21 . 27830 TRP HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 79.240 . 62.110 . 34.685 . 2.791 0.036 -2.462 22 . 27830 TRP HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 74.932 . 65.074 . 33.310 . -2.248 -0.413 -0.804 23 . 27830 TRP HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 78.871 . 64.351 . 36.386 . 0.860 0.521 -4.534 24 . 27830 TRP HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 75.400 . 66.641 . 35.193 . -3.110 0.116 -3.029 25 . 27830 TRP HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 77.376 . 66.257 . 36.716 . -1.567 0.582 -4.885 26 . 27830 TRP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 72.995 . 60.270 . 29.654 . -2.115 -0.217 4.500 27 . 27830 TRP 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 N CA no N 1 . 27830 TRP 2 . SING N H no N 2 . 27830 TRP 3 . SING N H2 no N 3 . 27830 TRP 4 . SING CA C no N 4 . 27830 TRP 5 . SING CA CB no N 5 . 27830 TRP 6 . SING CA HA no N 6 . 27830 TRP 7 . DOUB C O no N 7 . 27830 TRP 8 . SING C OXT no N 8 . 27830 TRP 9 . SING CB CG no N 9 . 27830 TRP 10 . SING CB HB2 no N 10 . 27830 TRP 11 . SING CB HB3 no N 11 . 27830 TRP 12 . DOUB CG CD1 yes N 12 . 27830 TRP 13 . SING CG CD2 yes N 13 . 27830 TRP 14 . SING CD1 NE1 yes N 14 . 27830 TRP 15 . SING CD1 HD1 no N 15 . 27830 TRP 16 . DOUB CD2 CE2 yes N 16 . 27830 TRP 17 . SING CD2 CE3 yes N 17 . 27830 TRP 18 . SING NE1 CE2 yes N 18 . 27830 TRP 19 . SING NE1 HE1 no N 19 . 27830 TRP 20 . SING CE2 CZ2 yes N 20 . 27830 TRP 21 . DOUB CE3 CZ3 yes N 21 . 27830 TRP 22 . SING CE3 HE3 no N 22 . 27830 TRP 23 . DOUB CZ2 CH2 yes N 23 . 27830 TRP 24 . SING CZ2 HZ2 no N 24 . 27830 TRP 25 . SING CZ3 CH2 yes N 25 . 27830 TRP 26 . SING CZ3 HZ3 no N 26 . 27830 TRP 27 . SING CH2 HH2 no N 27 . 27830 TRP 28 . SING OXT HXT no N 28 . 27830 TRP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27830 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 MarH '[U-100% 13C; U-100% 15N]' . . 1 $MarH . . 0.65 0.5 0.8 mM . . . . 27830 1 2 L-Tryptophan 'natural abundance' . . . . . . 2 . . mM . . . . 27830 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27830 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27830 1 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 27830 _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 27830 1 pH 7.0 . pH 27830 1 pressure 1 . atm 27830 1 temperature 298 . K 27830 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27830 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27830 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27830 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27830 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27830 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27830 2 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 27830 _Software.ID 3 _Software.Type . _Software.Name AutoAssign _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 27830 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27830 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 27830 _Software.ID 4 _Software.Type . _Software.Name X-PLOR_NIH _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 27830 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 27830 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27830 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27830 _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 spectrometer_1 Bruker Avance . 800 . . . 27830 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 27830 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 8 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27830 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27830 _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 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . 27830 1 H 1 water protons . . . . ppm 4.773 internal indirect 1 . . . . . 27830 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 27830 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27830 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27830 1 2 '2D 1H-13C HSQC' . . . 27830 1 3 '3D CBCA(CO)NH' . . . 27830 1 4 '3D HNCA' . . . 27830 1 5 '3D HNCACB' . . . 27830 1 6 '3D HBHA(CO)NH' . . . 27830 1 7 '3D HCCH-TOCSY' . . . 27830 1 8 '3D CCH-TOCSY' . . . 27830 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27830 1 2 $NMRPipe . . 27830 1 3 $AutoAssign . . 27830 1 4 $X-PLOR_NIH . . 27830 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 3 3 ARG H H 1 8.461 0.026 . 1 . . . . . 6 R H . 27830 1 2 . 1 . 1 3 3 ARG HA H 1 4.697 0.005 . 1 . . . . . 6 R HA . 27830 1 3 . 1 . 1 3 3 ARG HB2 H 1 1.760 0.012 . 2 . . . . . 6 R HB2 . 27830 1 4 . 1 . 1 3 3 ARG HB3 H 1 1.842 0.010 . 2 . . . . . 6 R HB3 . 27830 1 5 . 1 . 1 3 3 ARG HG2 H 1 1.680 0.016 . 2 . . . . . 6 R HG2 . 27830 1 6 . 1 . 1 3 3 ARG HD2 H 1 3.212 0.009 . 2 . . . . . 6 R HD2 . 27830 1 7 . 1 . 1 3 3 ARG CA C 13 54.057 0.091 . 1 . . . . . 6 R CA . 27830 1 8 . 1 . 1 3 3 ARG CB C 13 30.499 0.091 . 1 . . . . . 6 R CB . 27830 1 9 . 1 . 1 3 3 ARG CG C 13 26.890 0.089 . 1 . . . . . 6 R CG . 27830 1 10 . 1 . 1 3 3 ARG CD C 13 43.518 0.070 . 1 . . . . . 6 R CD . 27830 1 11 . 1 . 1 3 3 ARG N N 15 123.674 0.026 . 1 . . . . . 6 R N . 27830 1 12 . 1 . 1 4 4 PRO HA H 1 4.421 0.007 . 1 . . . . . 7 P HA . 27830 1 13 . 1 . 1 4 4 PRO HB2 H 1 1.948 0.009 . 2 . . . . . 7 P HB2 . 27830 1 14 . 1 . 1 4 4 PRO HB3 H 1 2.369 0.010 . 2 . . . . . 7 P HB3 . 27830 1 15 . 1 . 1 4 4 PRO HG2 H 1 2.054 0.007 . 2 . . . . . 7 P HG2 . 27830 1 16 . 1 . 1 4 4 PRO HG3 H 1 2.033 0.009 . 2 . . . . . 7 P HG3 . 27830 1 17 . 1 . 1 4 4 PRO HD2 H 1 3.841 0.036 . 2 . . . . . 7 P HD2 . 27830 1 18 . 1 . 1 4 4 PRO HD3 H 1 3.643 0.036 . 2 . . . . . 7 P HD3 . 27830 1 19 . 1 . 1 4 4 PRO C C 13 176.193 0.000 . 1 . . . . . 7 P C . 27830 1 20 . 1 . 1 4 4 PRO CA C 13 63.184 0.108 . 1 . . . . . 7 P CA . 27830 1 21 . 1 . 1 4 4 PRO CB C 13 32.253 0.079 . 1 . . . . . 7 P CB . 27830 1 22 . 1 . 1 4 4 PRO CG C 13 27.527 0.080 . 1 . . . . . 7 P CG . 27830 1 23 . 1 . 1 4 4 PRO CD C 13 50.778 0.091 . 1 . . . . . 7 P CD . 27830 1 24 . 1 . 1 5 5 ALA H H 1 8.484 0.011 . 1 . . . . . 8 A H . 27830 1 25 . 1 . 1 5 5 ALA HA H 1 4.265 0.009 . 1 . . . . . 8 A HA . 27830 1 26 . 1 . 1 5 5 ALA HB1 H 1 1.374 0.010 . 1 . . . . . 8 A MB . 27830 1 27 . 1 . 1 5 5 ALA HB2 H 1 1.374 0.010 . 1 . . . . . 8 A MB . 27830 1 28 . 1 . 1 5 5 ALA HB3 H 1 1.374 0.010 . 1 . . . . . 8 A MB . 27830 1 29 . 1 . 1 5 5 ALA C C 13 175.867 0.015 . 1 . . . . . 8 A C . 27830 1 30 . 1 . 1 5 5 ALA CA C 13 52.419 0.098 . 1 . . . . . 8 A CA . 27830 1 31 . 1 . 1 5 5 ALA CB C 13 19.375 0.151 . 1 . . . . . 8 A CB . 27830 1 32 . 1 . 1 5 5 ALA N N 15 124.624 0.019 . 1 . . . . . 8 A N . 27830 1 33 . 1 . 1 6 6 ASP H H 1 8.258 0.096 . 1 . . . . . 9 D H . 27830 1 34 . 1 . 1 6 6 ASP HA H 1 4.867 0.007 . 1 . . . . . 9 D HA . 27830 1 35 . 1 . 1 6 6 ASP HB2 H 1 2.755 0.007 . 2 . . . . . 9 D HB2 . 27830 1 36 . 1 . 1 6 6 ASP HB3 H 1 2.484 0.008 . 2 . . . . . 9 D HB3 . 27830 1 37 . 1 . 1 6 6 ASP C C 13 174.255 0.000 . 1 . . . . . 9 D C . 27830 1 38 . 1 . 1 6 6 ASP CA C 13 52.652 0.086 . 1 . . . . . 9 D CA . 27830 1 39 . 1 . 1 6 6 ASP CB C 13 40.648 0.123 . 1 . . . . . 9 D CB . 27830 1 40 . 1 . 1 6 6 ASP N N 15 121.194 0.039 . 1 . . . . . 9 D N . 27830 1 41 . 1 . 1 7 7 PRO HA H 1 4.360 0.002 . 1 . . . . . 10 P HA . 27830 1 42 . 1 . 1 7 7 PRO HB2 H 1 1.587 0.007 . 2 . . . . . 10 P HB2 . 27830 1 43 . 1 . 1 7 7 PRO HG2 H 1 1.768 0.004 . 2 . . . . . 10 P HG2 . 27830 1 44 . 1 . 1 7 7 PRO HG3 H 1 1.454 0.009 . 2 . . . . . 10 P HG3 . 27830 1 45 . 1 . 1 7 7 PRO HD2 H 1 3.565 0.003 . 2 . . . . . 10 P HD2 . 27830 1 46 . 1 . 1 7 7 PRO HD3 H 1 3.667 0.003 . 2 . . . . . 10 P HD3 . 27830 1 47 . 1 . 1 7 7 PRO C C 13 176.236 0.000 . 1 . . . . . 10 P C . 27830 1 48 . 1 . 1 7 7 PRO CA C 13 62.177 0.045 . 1 . . . . . 10 P CA . 27830 1 49 . 1 . 1 7 7 PRO CB C 13 32.124 0.086 . 1 . . . . . 10 P CB . 27830 1 50 . 1 . 1 7 7 PRO CG C 13 26.995 0.101 . 1 . . . . . 10 P CG . 27830 1 51 . 1 . 1 7 7 PRO CD C 13 50.095 0.029 . 1 . . . . . 10 P CD . 27830 1 52 . 1 . 1 8 8 GLU H H 1 9.082 0.009 . 1 . . . . . 11 E H . 27830 1 53 . 1 . 1 8 8 GLU HA H 1 4.489 0.007 . 1 . . . . . 11 E HA . 27830 1 54 . 1 . 1 8 8 GLU HB2 H 1 2.161 0.029 . 2 . . . . . 11 E HB2 . 27830 1 55 . 1 . 1 8 8 GLU HB3 H 1 2.159 0.041 . 2 . . . . . 11 E HB3 . 27830 1 56 . 1 . 1 8 8 GLU C C 13 174.091 0.000 . 1 . . . . . 11 E C . 27830 1 57 . 1 . 1 8 8 GLU CA C 13 56.277 0.050 . 1 . . . . . 11 E CA . 27830 1 58 . 1 . 1 8 8 GLU CB C 13 30.883 0.112 . 1 . . . . . 11 E CB . 27830 1 59 . 1 . 1 8 8 GLU N N 15 123.979 0.070 . 1 . . . . . 11 E N . 27830 1 60 . 1 . 1 9 9 ILE CA C 13 60.366 0.094 . 1 . . . . . 12 I CA . 27830 1 61 . 1 . 1 9 9 ILE CB C 13 42.567 0.089 . 1 . . . . . 12 I CB . 27830 1 62 . 1 . 1 10 10 VAL H H 1 9.396 0.006 . 1 . . . . . 13 V H . 27830 1 63 . 1 . 1 10 10 VAL HA H 1 4.330 0.011 . 1 . . . . . 13 V HA . 27830 1 64 . 1 . 1 10 10 VAL HB H 1 2.077 0.011 . 1 . . . . . 13 V HB . 27830 1 65 . 1 . 1 10 10 VAL C C 13 174.884 0.000 . 1 . . . . . 13 V C . 27830 1 66 . 1 . 1 10 10 VAL CA C 13 62.868 0.111 . 1 . . . . . 13 V CA . 27830 1 67 . 1 . 1 10 10 VAL CB C 13 33.545 0.094 . 1 . . . . . 13 V CB . 27830 1 68 . 1 . 1 10 10 VAL N N 15 128.725 0.036 . 1 . . . . . 13 V N . 27830 1 69 . 1 . 1 11 11 GLU H H 1 8.573 0.009 . 1 . . . . . 14 E H . 27830 1 70 . 1 . 1 11 11 GLU HA H 1 4.899 0.004 . 1 . . . . . 14 E HA . 27830 1 71 . 1 . 1 11 11 GLU HB2 H 1 2.104 0.078 . 2 . . . . . 14 E HB2 . 27830 1 72 . 1 . 1 11 11 GLU HB3 H 1 2.247 0.092 . 2 . . . . . 14 E HB3 . 27830 1 73 . 1 . 1 11 11 GLU HG2 H 1 2.312 0.029 . 2 . . . . . 14 E HG2 . 27830 1 74 . 1 . 1 11 11 GLU HG3 H 1 2.329 0.022 . 2 . . . . . 14 E HG3 . 27830 1 75 . 1 . 1 11 11 GLU C C 13 176.399 0.000 . 1 . . . . . 14 E C . 27830 1 76 . 1 . 1 11 11 GLU CA C 13 55.152 0.091 . 1 . . . . . 14 E CA . 27830 1 77 . 1 . 1 11 11 GLU CB C 13 32.523 0.109 . 1 . . . . . 14 E CB . 27830 1 78 . 1 . 1 11 11 GLU CG C 13 37.307 0.087 . 1 . . . . . 14 E CG . 27830 1 79 . 1 . 1 11 11 GLU N N 15 124.606 0.038 . 1 . . . . . 14 E N . 27830 1 80 . 1 . 1 12 12 GLY H H 1 8.758 0.006 . 1 . . . . . 15 G H . 27830 1 81 . 1 . 1 12 12 GLY HA2 H 1 4.085 0.013 . 2 . . . . . 15 G HA2 . 27830 1 82 . 1 . 1 12 12 GLY HA3 H 1 3.783 0.011 . 2 . . . . . 15 G HA3 . 27830 1 83 . 1 . 1 12 12 GLY C C 13 173.896 0.000 . 1 . . . . . 15 G C . 27830 1 84 . 1 . 1 12 12 GLY CA C 13 46.756 0.067 . 1 . . . . . 15 G CA . 27830 1 85 . 1 . 1 12 12 GLY N N 15 109.517 0.027 . 1 . . . . . 15 G N . 27830 1 86 . 1 . 1 13 13 LEU H H 1 7.246 0.003 . 1 . . . . . 16 L H . 27830 1 87 . 1 . 1 13 13 LEU HA H 1 4.177 0.006 . 1 . . . . . 16 L HA . 27830 1 88 . 1 . 1 13 13 LEU HB2 H 1 1.217 0.026 . 2 . . . . . 16 L HB2 . 27830 1 89 . 1 . 1 13 13 LEU HB3 H 1 1.565 0.013 . 2 . . . . . 16 L HB3 . 27830 1 90 . 1 . 1 13 13 LEU C C 13 174.410 0.000 . 1 . . . . . 16 L C . 27830 1 91 . 1 . 1 13 13 LEU CA C 13 52.211 0.076 . 1 . . . . . 16 L CA . 27830 1 92 . 1 . 1 13 13 LEU CB C 13 44.226 0.087 . 1 . . . . . 16 L CB . 27830 1 93 . 1 . 1 13 13 LEU N N 15 117.904 0.016 . 1 . . . . . 16 L N . 27830 1 94 . 1 . 1 14 14 PRO C C 13 174.781 0.000 . 1 . . . . . 17 P C . 27830 1 95 . 1 . 1 14 14 PRO CA C 13 61.629 0.028 . 1 . . . . . 17 P CA . 27830 1 96 . 1 . 1 14 14 PRO CB C 13 34.728 0.000 . 1 . . . . . 17 P CB . 27830 1 97 . 1 . 1 15 15 ILE H H 1 9.549 0.002 . 1 . . . . . 18 I H . 27830 1 98 . 1 . 1 15 15 ILE HA H 1 4.584 0.000 . 1 . . . . . 18 I HA . 27830 1 99 . 1 . 1 15 15 ILE CA C 13 57.987 0.294 . 1 . . . . . 18 I CA . 27830 1 100 . 1 . 1 15 15 ILE CB C 13 35.528 0.000 . 1 . . . . . 18 I CB . 27830 1 101 . 1 . 1 15 15 ILE N N 15 123.850 0.041 . 1 . . . . . 18 I N . 27830 1 102 . 1 . 1 16 16 PRO HA H 1 5.055 0.003 . 1 . . . . . 19 P HA . 27830 1 103 . 1 . 1 16 16 PRO HB2 H 1 1.834 0.009 . 2 . . . . . 19 P HB2 . 27830 1 104 . 1 . 1 16 16 PRO HB3 H 1 1.971 0.013 . 2 . . . . . 19 P HB3 . 27830 1 105 . 1 . 1 16 16 PRO HG2 H 1 1.930 0.008 . 2 . . . . . 19 P HG2 . 27830 1 106 . 1 . 1 16 16 PRO HG3 H 1 2.252 0.048 . 2 . . . . . 19 P HG3 . 27830 1 107 . 1 . 1 16 16 PRO HD2 H 1 3.735 0.006 . 2 . . . . . 19 P HD2 . 27830 1 108 . 1 . 1 16 16 PRO HD3 H 1 4.011 0.005 . 2 . . . . . 19 P HD3 . 27830 1 109 . 1 . 1 16 16 PRO C C 13 177.239 0.000 . 1 . . . . . 19 P C . 27830 1 110 . 1 . 1 16 16 PRO CA C 13 61.426 0.087 . 1 . . . . . 19 P CA . 27830 1 111 . 1 . 1 16 16 PRO CB C 13 31.568 0.088 . 1 . . . . . 19 P CB . 27830 1 112 . 1 . 1 16 16 PRO CG C 13 27.682 0.114 . 1 . . . . . 19 P CG . 27830 1 113 . 1 . 1 16 16 PRO CD C 13 50.674 0.102 . 1 . . . . . 19 P CD . 27830 1 114 . 1 . 1 17 17 LEU H H 1 8.949 0.011 . 1 . . . . . 20 L H . 27830 1 115 . 1 . 1 17 17 LEU HA H 1 4.736 0.016 . 1 . . . . . 20 L HA . 27830 1 116 . 1 . 1 17 17 LEU HB2 H 1 1.465 0.002 . 2 . . . . . 20 L HB2 . 27830 1 117 . 1 . 1 17 17 LEU C C 13 175.707 0.000 . 1 . . . . . 20 L C . 27830 1 118 . 1 . 1 17 17 LEU CA C 13 53.572 0.038 . 1 . . . . . 20 L CA . 27830 1 119 . 1 . 1 17 17 LEU CB C 13 44.279 0.059 . 1 . . . . . 20 L CB . 27830 1 120 . 1 . 1 17 17 LEU N N 15 127.124 0.048 . 1 . . . . . 20 L N . 27830 1 121 . 1 . 1 18 18 ALA H H 1 8.378 0.005 . 1 . . . . . 21 A H . 27830 1 122 . 1 . 1 18 18 ALA HA H 1 4.443 0.006 . 1 . . . . . 21 A HA . 27830 1 123 . 1 . 1 18 18 ALA HB1 H 1 1.296 0.004 . 1 . . . . . 21 A MB . 27830 1 124 . 1 . 1 18 18 ALA HB2 H 1 1.296 0.004 . 1 . . . . . 21 A MB . 27830 1 125 . 1 . 1 18 18 ALA HB3 H 1 1.296 0.004 . 1 . . . . . 21 A MB . 27830 1 126 . 1 . 1 18 18 ALA C C 13 177.253 0.000 . 1 . . . . . 21 A C . 27830 1 127 . 1 . 1 18 18 ALA CA C 13 52.429 0.088 . 1 . . . . . 21 A CA . 27830 1 128 . 1 . 1 18 18 ALA CB C 13 18.504 0.178 . 1 . . . . . 21 A CB . 27830 1 129 . 1 . 1 18 18 ALA N N 15 126.095 0.041 . 1 . . . . . 21 A N . 27830 1 130 . 1 . 1 19 19 VAL H H 1 8.151 0.005 . 1 . . . . . 22 V H . 27830 1 131 . 1 . 1 19 19 VAL HA H 1 4.113 0.006 . 1 . . . . . 22 V HA . 27830 1 132 . 1 . 1 19 19 VAL C C 13 175.268 0.000 . 1 . . . . . 22 V C . 27830 1 133 . 1 . 1 19 19 VAL CA C 13 60.925 0.034 . 1 . . . . . 22 V CA . 27830 1 134 . 1 . 1 19 19 VAL CB C 13 34.984 0.000 . 1 . . . . . 22 V CB . 27830 1 135 . 1 . 1 19 19 VAL CG1 C 13 23.666 0.000 . 2 . . . . . 22 V CG1 . 27830 1 136 . 1 . 1 19 19 VAL CG2 C 13 22.184 0.000 . 2 . . . . . 22 V CG2 . 27830 1 137 . 1 . 1 19 19 VAL N N 15 122.317 0.052 . 1 . . . . . 22 V N . 27830 1 138 . 1 . 1 20 20 ALA H H 1 8.911 0.002 . 1 . . . . . 23 A H . 27830 1 139 . 1 . 1 20 20 ALA HA H 1 4.172 0.000 . 1 . . . . . 23 A HA . 27830 1 140 . 1 . 1 20 20 ALA HB1 H 1 1.505 0.000 . 1 . . . . . 23 A MB . 27830 1 141 . 1 . 1 20 20 ALA HB2 H 1 1.505 0.000 . 1 . . . . . 23 A MB . 27830 1 142 . 1 . 1 20 20 ALA HB3 H 1 1.505 0.000 . 1 . . . . . 23 A MB . 27830 1 143 . 1 . 1 20 20 ALA CA C 13 54.508 0.024 . 1 . . . . . 23 A CA . 27830 1 144 . 1 . 1 20 20 ALA CB C 13 18.110 0.000 . 1 . . . . . 23 A CB . 27830 1 145 . 1 . 1 20 20 ALA N N 15 131.432 0.033 . 1 . . . . . 23 A N . 27830 1 146 . 1 . 1 21 21 GLY C C 13 173.730 0.000 . 1 . . . . . 24 G C . 27830 1 147 . 1 . 1 21 21 GLY CA C 13 45.844 0.008 . 1 . . . . . 24 G CA . 27830 1 148 . 1 . 1 22 22 HIS H H 1 8.164 0.003 . 1 . . . . . 25 H H . 27830 1 149 . 1 . 1 22 22 HIS C C 13 175.780 0.000 . 1 . . . . . 25 H C . 27830 1 150 . 1 . 1 22 22 HIS CA C 13 56.335 0.089 . 1 . . . . . 25 H CA . 27830 1 151 . 1 . 1 22 22 HIS CB C 13 28.016 0.068 . 1 . . . . . 25 H CB . 27830 1 152 . 1 . 1 22 22 HIS N N 15 119.840 0.047 . 1 . . . . . 25 H N . 27830 1 153 . 1 . 1 23 23 HIS H H 1 7.820 0.004 . 1 . . . . . 26 H H . 27830 1 154 . 1 . 1 23 23 HIS C C 13 175.305 0.000 . 1 . . . . . 26 H C . 27830 1 155 . 1 . 1 23 23 HIS CA C 13 58.430 0.030 . 1 . . . . . 26 H CA . 27830 1 156 . 1 . 1 23 23 HIS CB C 13 30.639 0.000 . 1 . . . . . 26 H CB . 27830 1 157 . 1 . 1 23 23 HIS N N 15 123.774 0.068 . 1 . . . . . 26 H N . 27830 1 158 . 1 . 1 24 24 GLN H H 1 8.357 0.005 . 1 . . . . . 27 Q H . 27830 1 159 . 1 . 1 24 24 GLN CA C 13 52.863 0.010 . 1 . . . . . 27 Q CA . 27830 1 160 . 1 . 1 24 24 GLN CB C 13 29.501 0.000 . 1 . . . . . 27 Q CB . 27830 1 161 . 1 . 1 24 24 GLN N N 15 117.282 0.028 . 1 . . . . . 27 Q N . 27830 1 162 . 1 . 1 25 25 PRO HA H 1 4.416 0.007 . 1 . . . . . 28 P HA . 27830 1 163 . 1 . 1 25 25 PRO C C 13 175.639 0.000 . 1 . . . . . 28 P C . 27830 1 164 . 1 . 1 25 25 PRO CA C 13 63.690 0.053 . 1 . . . . . 28 P CA . 27830 1 165 . 1 . 1 25 25 PRO CB C 13 32.074 0.024 . 1 . . . . . 28 P CB . 27830 1 166 . 1 . 1 25 25 PRO CG C 13 27.456 0.000 . 1 . . . . . 28 P CG . 27830 1 167 . 1 . 1 25 25 PRO CD C 13 50.685 0.000 . 1 . . . . . 28 P CD . 27830 1 168 . 1 . 1 26 26 ALA H H 1 8.921 0.003 . 1 . . . . . 29 A H . 27830 1 169 . 1 . 1 26 26 ALA HA H 1 5.059 0.010 . 1 . . . . . 29 A HA . 27830 1 170 . 1 . 1 26 26 ALA HB1 H 1 1.440 0.006 . 1 . . . . . 29 A MB . 27830 1 171 . 1 . 1 26 26 ALA HB2 H 1 1.440 0.006 . 1 . . . . . 29 A MB . 27830 1 172 . 1 . 1 26 26 ALA HB3 H 1 1.440 0.006 . 1 . . . . . 29 A MB . 27830 1 173 . 1 . 1 26 26 ALA CA C 13 49.485 0.145 . 1 . . . . . 29 A CA . 27830 1 174 . 1 . 1 26 26 ALA CB C 13 19.405 0.126 . 1 . . . . . 29 A CB . 27830 1 175 . 1 . 1 26 26 ALA N N 15 129.535 0.064 . 1 . . . . . 29 A N . 27830 1 176 . 1 . 1 27 27 PRO HA H 1 4.350 0.009 . 1 . . . . . 30 P HA . 27830 1 177 . 1 . 1 27 27 PRO HB2 H 1 1.943 0.000 . 2 . . . . . 30 P HB2 . 27830 1 178 . 1 . 1 27 27 PRO HB3 H 1 2.101 0.000 . 2 . . . . . 30 P HB3 . 27830 1 179 . 1 . 1 27 27 PRO C C 13 175.009 0.000 . 1 . . . . . 30 P C . 27830 1 180 . 1 . 1 27 27 PRO CA C 13 61.407 0.086 . 1 . . . . . 30 P CA . 27830 1 181 . 1 . 1 27 27 PRO CB C 13 30.344 0.089 . 1 . . . . . 30 P CB . 27830 1 182 . 1 . 1 27 27 PRO CG C 13 27.685 0.000 . 1 . . . . . 30 P CG . 27830 1 183 . 1 . 1 27 27 PRO CD C 13 50.740 0.000 . 1 . . . . . 30 P CD . 27830 1 184 . 1 . 1 28 28 PHE H H 1 8.890 0.012 . 1 . . . . . 31 F H . 27830 1 185 . 1 . 1 28 28 PHE HA H 1 4.632 0.003 . 1 . . . . . 31 F HA . 27830 1 186 . 1 . 1 28 28 PHE HB2 H 1 2.438 0.006 . 2 . . . . . 31 F HB2 . 27830 1 187 . 1 . 1 28 28 PHE HB3 H 1 3.355 0.012 . 2 . . . . . 31 F HB3 . 27830 1 188 . 1 . 1 28 28 PHE C C 13 175.855 0.000 . 1 . . . . . 31 F C . 27830 1 189 . 1 . 1 28 28 PHE CA C 13 58.977 0.072 . 1 . . . . . 31 F CA . 27830 1 190 . 1 . 1 28 28 PHE CB C 13 40.225 0.089 . 1 . . . . . 31 F CB . 27830 1 191 . 1 . 1 28 28 PHE N N 15 124.039 0.070 . 1 . . . . . 31 F N . 27830 1 192 . 1 . 1 29 29 TYR H H 1 8.850 0.009 . 1 . . . . . 32 Y H . 27830 1 193 . 1 . 1 29 29 TYR HA H 1 4.456 0.004 . 1 . . . . . 32 Y HA . 27830 1 194 . 1 . 1 29 29 TYR HB2 H 1 2.273 0.006 . 2 . . . . . 32 Y HB2 . 27830 1 195 . 1 . 1 29 29 TYR HB3 H 1 2.902 0.008 . 2 . . . . . 32 Y HB3 . 27830 1 196 . 1 . 1 29 29 TYR C C 13 172.767 0.000 . 1 . . . . . 32 Y C . 27830 1 197 . 1 . 1 29 29 TYR CA C 13 59.719 0.084 . 1 . . . . . 32 Y CA . 27830 1 198 . 1 . 1 29 29 TYR CB C 13 41.174 0.086 . 1 . . . . . 32 Y CB . 27830 1 199 . 1 . 1 29 29 TYR N N 15 118.733 0.062 . 1 . . . . . 32 Y N . 27830 1 200 . 1 . 1 30 30 LEU H H 1 7.608 0.003 . 1 . . . . . 33 L H . 27830 1 201 . 1 . 1 30 30 LEU HA H 1 5.193 0.007 . 1 . . . . . 33 L HA . 27830 1 202 . 1 . 1 30 30 LEU HB2 H 1 1.339 0.021 . 2 . . . . . 33 L HB2 . 27830 1 203 . 1 . 1 30 30 LEU HB3 H 1 1.598 0.010 . 2 . . . . . 33 L HB3 . 27830 1 204 . 1 . 1 30 30 LEU C C 13 177.341 0.000 . 1 . . . . . 33 L C . 27830 1 205 . 1 . 1 30 30 LEU CA C 13 53.602 0.081 . 1 . . . . . 33 L CA . 27830 1 206 . 1 . 1 30 30 LEU CB C 13 44.392 0.068 . 1 . . . . . 33 L CB . 27830 1 207 . 1 . 1 30 30 LEU N N 15 110.782 0.040 . 1 . . . . . 33 L N . 27830 1 208 . 1 . 1 31 31 THR H H 1 8.225 0.005 . 1 . . . . . 34 T H . 27830 1 209 . 1 . 1 31 31 THR HA H 1 5.035 0.013 . 1 . . . . . 34 T HA . 27830 1 210 . 1 . 1 31 31 THR HB H 1 4.303 0.011 . 1 . . . . . 34 T HB . 27830 1 211 . 1 . 1 31 31 THR HG21 H 1 0.928 0.010 . 1 . . . . . 34 T MG . 27830 1 212 . 1 . 1 31 31 THR HG22 H 1 0.928 0.010 . 1 . . . . . 34 T MG . 27830 1 213 . 1 . 1 31 31 THR HG23 H 1 0.928 0.010 . 1 . . . . . 34 T MG . 27830 1 214 . 1 . 1 31 31 THR C C 13 175.475 0.000 . 1 . . . . . 34 T C . 27830 1 215 . 1 . 1 31 31 THR CA C 13 59.393 0.049 . 1 . . . . . 34 T CA . 27830 1 216 . 1 . 1 31 31 THR CB C 13 70.705 0.045 . 1 . . . . . 34 T CB . 27830 1 217 . 1 . 1 31 31 THR CG2 C 13 22.677 0.022 . 1 . . . . . 34 T CG . 27830 1 218 . 1 . 1 31 31 THR N N 15 111.683 0.049 . 1 . . . . . 34 T N . 27830 1 219 . 1 . 1 32 32 ALA H H 1 8.626 0.011 . 1 . . . . . 35 A H . 27830 1 220 . 1 . 1 32 32 ALA HA H 1 4.056 0.006 . 1 . . . . . 35 A HA . 27830 1 221 . 1 . 1 32 32 ALA HB1 H 1 1.293 0.005 . 1 . . . . . 35 A MB . 27830 1 222 . 1 . 1 32 32 ALA HB2 H 1 1.293 0.005 . 1 . . . . . 35 A MB . 27830 1 223 . 1 . 1 32 32 ALA HB3 H 1 1.293 0.005 . 1 . . . . . 35 A MB . 27830 1 224 . 1 . 1 32 32 ALA C C 13 176.807 0.000 . 1 . . . . . 35 A C . 27830 1 225 . 1 . 1 32 32 ALA CA C 13 54.552 0.098 . 1 . . . . . 35 A CA . 27830 1 226 . 1 . 1 32 32 ALA CB C 13 18.690 0.122 . 1 . . . . . 35 A CB . 27830 1 227 . 1 . 1 32 32 ALA N N 15 120.015 0.019 . 1 . . . . . 35 A N . 27830 1 228 . 1 . 1 33 33 ASP H H 1 8.574 0.003 . 1 . . . . . 36 D H . 27830 1 229 . 1 . 1 33 33 ASP HA H 1 4.433 0.003 . 1 . . . . . 36 D HA . 27830 1 230 . 1 . 1 33 33 ASP HB2 H 1 2.560 0.030 . 2 . . . . . 36 D HB2 . 27830 1 231 . 1 . 1 33 33 ASP HB3 H 1 2.678 0.086 . 2 . . . . . 36 D HB3 . 27830 1 232 . 1 . 1 33 33 ASP C C 13 176.630 0.000 . 1 . . . . . 36 D C . 27830 1 233 . 1 . 1 33 33 ASP CA C 13 53.223 0.099 . 1 . . . . . 36 D CA . 27830 1 234 . 1 . 1 33 33 ASP CB C 13 40.630 0.086 . 1 . . . . . 36 D CB . 27830 1 235 . 1 . 1 33 33 ASP N N 15 111.832 0.026 . 1 . . . . . 36 D N . 27830 1 236 . 1 . 1 34 34 MET H H 1 7.434 0.004 . 1 . . . . . 37 M H . 27830 1 237 . 1 . 1 34 34 MET HA H 1 3.635 0.003 . 1 . . . . . 37 M HA . 27830 1 238 . 1 . 1 34 34 MET HB2 H 1 1.863 0.008 . 2 . . . . . 37 M HB2 . 27830 1 239 . 1 . 1 34 34 MET HB3 H 1 2.046 0.013 . 2 . . . . . 37 M HB3 . 27830 1 240 . 1 . 1 34 34 MET C C 13 176.285 0.000 . 1 . . . . . 37 M C . 27830 1 241 . 1 . 1 34 34 MET CA C 13 58.007 0.108 . 1 . . . . . 37 M CA . 27830 1 242 . 1 . 1 34 34 MET CB C 13 33.226 0.145 . 1 . . . . . 37 M CB . 27830 1 243 . 1 . 1 34 34 MET N N 15 121.485 0.037 . 1 . . . . . 37 M N . 27830 1 244 . 1 . 1 35 35 PHE H H 1 8.569 0.006 . 1 . . . . . 38 F H . 27830 1 245 . 1 . 1 35 35 PHE HA H 1 4.317 0.005 . 1 . . . . . 38 F HA . 27830 1 246 . 1 . 1 35 35 PHE HB2 H 1 3.085 0.008 . 2 . . . . . 38 F HB2 . 27830 1 247 . 1 . 1 35 35 PHE HB3 H 1 3.222 0.007 . 2 . . . . . 38 F HB3 . 27830 1 248 . 1 . 1 35 35 PHE C C 13 176.148 0.000 . 1 . . . . . 38 F C . 27830 1 249 . 1 . 1 35 35 PHE CA C 13 57.508 0.109 . 1 . . . . . 38 F CA . 27830 1 250 . 1 . 1 35 35 PHE CB C 13 36.268 0.080 . 1 . . . . . 38 F CB . 27830 1 251 . 1 . 1 35 35 PHE N N 15 114.105 0.042 . 1 . . . . . 38 F N . 27830 1 252 . 1 . 1 36 36 GLY H H 1 8.085 0.005 . 1 . . . . . 39 G H . 27830 1 253 . 1 . 1 36 36 GLY HA2 H 1 4.208 0.009 . 2 . . . . . 39 G HA2 . 27830 1 254 . 1 . 1 36 36 GLY HA3 H 1 3.757 0.030 . 2 . . . . . 39 G HA3 . 27830 1 255 . 1 . 1 36 36 GLY C C 13 174.453 0.000 . 1 . . . . . 39 G C . 27830 1 256 . 1 . 1 36 36 GLY CA C 13 45.561 0.185 . 1 . . . . . 39 G CA . 27830 1 257 . 1 . 1 36 36 GLY N N 15 106.048 0.041 . 1 . . . . . 39 G N . 27830 1 258 . 1 . 1 37 37 GLY H H 1 8.093 0.049 . 1 . . . . . 40 G H . 27830 1 259 . 1 . 1 37 37 GLY HA2 H 1 4.362 0.003 . 2 . . . . . 40 G HA2 . 27830 1 260 . 1 . 1 37 37 GLY HA3 H 1 4.103 0.011 . 2 . . . . . 40 G HA3 . 27830 1 261 . 1 . 1 37 37 GLY C C 13 173.243 0.000 . 1 . . . . . 40 G C . 27830 1 262 . 1 . 1 37 37 GLY CA C 13 44.923 0.099 . 1 . . . . . 40 G CA . 27830 1 263 . 1 . 1 37 37 GLY N N 15 112.612 0.027 . 1 . . . . . 40 G N . 27830 1 264 . 1 . 1 38 38 LEU H H 1 8.842 0.005 . 1 . . . . . 41 L H . 27830 1 265 . 1 . 1 38 38 LEU HA H 1 5.060 0.007 . 1 . . . . . 41 L HA . 27830 1 266 . 1 . 1 38 38 LEU HB2 H 1 1.211 0.007 . 2 . . . . . 41 L HB2 . 27830 1 267 . 1 . 1 38 38 LEU HB3 H 1 2.097 0.007 . 2 . . . . . 41 L HB3 . 27830 1 268 . 1 . 1 38 38 LEU C C 13 176.830 0.000 . 1 . . . . . 41 L C . 27830 1 269 . 1 . 1 38 38 LEU CA C 13 51.221 0.047 . 1 . . . . . 41 L CA . 27830 1 270 . 1 . 1 38 38 LEU CB C 13 46.362 0.074 . 1 . . . . . 41 L CB . 27830 1 271 . 1 . 1 38 38 LEU N N 15 126.809 0.049 . 1 . . . . . 41 L N . 27830 1 272 . 1 . 1 39 39 PRO HA H 1 4.594 0.010 . 1 . . . . . 42 P HA . 27830 1 273 . 1 . 1 39 39 PRO HB2 H 1 1.941 0.006 . 2 . . . . . 42 P HB2 . 27830 1 274 . 1 . 1 39 39 PRO HB3 H 1 2.190 0.016 . 2 . . . . . 42 P HB3 . 27830 1 275 . 1 . 1 39 39 PRO HG2 H 1 1.570 0.004 . 2 . . . . . 42 P HG2 . 27830 1 276 . 1 . 1 39 39 PRO HG3 H 1 2.362 0.000 . 2 . . . . . 42 P HG3 . 27830 1 277 . 1 . 1 39 39 PRO C C 13 175.220 0.000 . 1 . . . . . 42 P C . 27830 1 278 . 1 . 1 39 39 PRO CA C 13 62.941 0.123 . 1 . . . . . 42 P CA . 27830 1 279 . 1 . 1 39 39 PRO CB C 13 32.369 0.059 . 1 . . . . . 42 P CB . 27830 1 280 . 1 . 1 39 39 PRO CG C 13 26.358 0.000 . 1 . . . . . 42 P CG . 27830 1 281 . 1 . 1 39 39 PRO CD C 13 49.953 0.000 . 1 . . . . . 42 P CD . 27830 1 282 . 1 . 1 40 40 VAL H H 1 6.603 0.003 . 1 . . . . . 43 V H . 27830 1 283 . 1 . 1 40 40 VAL HA H 1 5.077 0.023 . 1 . . . . . 43 V HA . 27830 1 284 . 1 . 1 40 40 VAL HB H 1 2.123 0.010 . 1 . . . . . 43 V HB . 27830 1 285 . 1 . 1 40 40 VAL HG11 H 1 0.367 0.058 . 1 . . . . . 43 V MG1 . 27830 1 286 . 1 . 1 40 40 VAL HG12 H 1 0.367 0.058 . 1 . . . . . 43 V MG1 . 27830 1 287 . 1 . 1 40 40 VAL HG13 H 1 0.367 0.058 . 1 . . . . . 43 V MG1 . 27830 1 288 . 1 . 1 40 40 VAL HG21 H 1 0.672 0.065 . 1 . . . . . 43 V MG2 . 27830 1 289 . 1 . 1 40 40 VAL HG22 H 1 0.672 0.065 . 1 . . . . . 43 V MG2 . 27830 1 290 . 1 . 1 40 40 VAL HG23 H 1 0.672 0.065 . 1 . . . . . 43 V MG2 . 27830 1 291 . 1 . 1 40 40 VAL C C 13 172.756 0.000 . 1 . . . . . 43 V C . 27830 1 292 . 1 . 1 40 40 VAL CA C 13 57.603 0.089 . 1 . . . . . 43 V CA . 27830 1 293 . 1 . 1 40 40 VAL CB C 13 35.514 0.104 . 1 . . . . . 43 V CB . 27830 1 294 . 1 . 1 40 40 VAL CG1 C 13 16.882 0.099 . 2 . . . . . 43 V CG1 . 27830 1 295 . 1 . 1 40 40 VAL CG2 C 13 22.912 0.098 . 2 . . . . . 43 V CG2 . 27830 1 296 . 1 . 1 40 40 VAL N N 15 107.141 0.032 . 1 . . . . . 43 V N . 27830 1 297 . 1 . 1 41 41 GLN H H 1 8.227 0.004 . 1 . . . . . 44 Q H . 27830 1 298 . 1 . 1 41 41 GLN HA H 1 4.556 0.008 . 1 . . . . . 44 Q HA . 27830 1 299 . 1 . 1 41 41 GLN HB2 H 1 2.111 0.001 . 2 . . . . . 44 Q HB2 . 27830 1 300 . 1 . 1 41 41 GLN HB3 H 1 2.577 0.000 . 2 . . . . . 44 Q HB3 . 27830 1 301 . 1 . 1 41 41 GLN C C 13 174.249 0.000 . 1 . . . . . 44 Q C . 27830 1 302 . 1 . 1 41 41 GLN CA C 13 54.725 0.046 . 1 . . . . . 44 Q CA . 27830 1 303 . 1 . 1 41 41 GLN CB C 13 33.901 0.053 . 1 . . . . . 44 Q CB . 27830 1 304 . 1 . 1 41 41 GLN CG C 13 35.479 0.000 . 1 . . . . . 44 Q CG . 27830 1 305 . 1 . 1 41 41 GLN N N 15 111.065 0.041 . 1 . . . . . 44 Q N . 27830 1 306 . 1 . 1 42 42 LEU H H 1 9.311 0.005 . 1 . . . . . 45 L H . 27830 1 307 . 1 . 1 42 42 LEU HA H 1 5.217 0.020 . 1 . . . . . 45 L HA . 27830 1 308 . 1 . 1 42 42 LEU HB2 H 1 1.273 0.008 . 2 . . . . . 45 L HB2 . 27830 1 309 . 1 . 1 42 42 LEU HB3 H 1 1.501 0.008 . 2 . . . . . 45 L HB3 . 27830 1 310 . 1 . 1 42 42 LEU HG H 1 1.328 0.008 . 1 . . . . . 45 L HG . 27830 1 311 . 1 . 1 42 42 LEU HD11 H 1 0.224 0.007 . 1 . . . . . 45 L MD1 . 27830 1 312 . 1 . 1 42 42 LEU HD12 H 1 0.224 0.007 . 1 . . . . . 45 L MD1 . 27830 1 313 . 1 . 1 42 42 LEU HD13 H 1 0.224 0.007 . 1 . . . . . 45 L MD1 . 27830 1 314 . 1 . 1 42 42 LEU HD21 H 1 0.311 0.020 . 1 . . . . . 45 L MD2 . 27830 1 315 . 1 . 1 42 42 LEU HD22 H 1 0.311 0.020 . 1 . . . . . 45 L MD2 . 27830 1 316 . 1 . 1 42 42 LEU HD23 H 1 0.311 0.020 . 1 . . . . . 45 L MD2 . 27830 1 317 . 1 . 1 42 42 LEU C C 13 173.169 0.000 . 1 . . . . . 45 L C . 27830 1 318 . 1 . 1 42 42 LEU CA C 13 56.181 0.066 . 1 . . . . . 45 L CA . 27830 1 319 . 1 . 1 42 42 LEU CB C 13 47.496 0.091 . 1 . . . . . 45 L CB . 27830 1 320 . 1 . 1 42 42 LEU CG C 13 28.188 0.076 . 1 . . . . . 45 L CG . 27830 1 321 . 1 . 1 42 42 LEU CD1 C 13 26.237 0.178 . 2 . . . . . 45 L CD1 . 27830 1 322 . 1 . 1 42 42 LEU CD2 C 13 26.055 0.000 . 2 . . . . . 45 L CD2 . 27830 1 323 . 1 . 1 42 42 LEU N N 15 124.117 0.030 . 1 . . . . . 45 L N . 27830 1 324 . 1 . 1 43 43 ALA H H 1 8.788 0.006 . 1 . . . . . 46 A H . 27830 1 325 . 1 . 1 43 43 ALA HA H 1 5.064 0.004 . 1 . . . . . 46 A HA . 27830 1 326 . 1 . 1 43 43 ALA HB1 H 1 -0.042 0.003 . 1 . . . . . 46 A MB . 27830 1 327 . 1 . 1 43 43 ALA HB2 H 1 -0.042 0.003 . 1 . . . . . 46 A MB . 27830 1 328 . 1 . 1 43 43 ALA HB3 H 1 -0.042 0.003 . 1 . . . . . 46 A MB . 27830 1 329 . 1 . 1 43 43 ALA C C 13 175.959 0.000 . 1 . . . . . 46 A C . 27830 1 330 . 1 . 1 43 43 ALA CA C 13 49.811 0.055 . 1 . . . . . 46 A CA . 27830 1 331 . 1 . 1 43 43 ALA CB C 13 20.611 0.108 . 1 . . . . . 46 A CB . 27830 1 332 . 1 . 1 43 43 ALA N N 15 131.915 0.077 . 1 . . . . . 46 A N . 27830 1 333 . 1 . 1 44 44 GLY H H 1 7.985 0.005 . 1 . . . . . 47 G H . 27830 1 334 . 1 . 1 44 44 GLY CA C 13 45.457 0.027 . 1 . . . . . 47 G CA . 27830 1 335 . 1 . 1 44 44 GLY N N 15 103.906 0.005 . 1 . . . . . 47 G N . 27830 1 336 . 1 . 1 45 45 GLY H H 1 7.020 0.010 . 1 . . . . . 48 G H . 27830 1 337 . 1 . 1 45 45 GLY HA2 H 1 4.371 0.000 . 2 . . . . . 48 G HA2 . 27830 1 338 . 1 . 1 45 45 GLY HA3 H 1 4.109 0.005 . 2 . . . . . 48 G HA3 . 27830 1 339 . 1 . 1 45 45 GLY C C 13 180.732 0.000 . 1 . . . . . 48 G C . 27830 1 340 . 1 . 1 45 45 GLY CA C 13 45.645 0.037 . 1 . . . . . 48 G CA . 27830 1 341 . 1 . 1 45 45 GLY N N 15 103.283 0.015 . 1 . . . . . 48 G N . 27830 1 342 . 1 . 1 46 46 GLU H H 1 8.279 0.005 . 1 . . . . . 49 E H . 27830 1 343 . 1 . 1 46 46 GLU HA H 1 4.044 0.002 . 1 . . . . . 49 E HA . 27830 1 344 . 1 . 1 46 46 GLU HB2 H 1 1.290 0.006 . 2 . . . . . 49 E HB2 . 27830 1 345 . 1 . 1 46 46 GLU HB3 H 1 2.087 0.004 . 2 . . . . . 49 E HB3 . 27830 1 346 . 1 . 1 46 46 GLU C C 13 180.063 0.000 . 1 . . . . . 49 E C . 27830 1 347 . 1 . 1 46 46 GLU CA C 13 55.983 0.062 . 1 . . . . . 49 E CA . 27830 1 348 . 1 . 1 46 46 GLU CB C 13 29.754 0.113 . 1 . . . . . 49 E CB . 27830 1 349 . 1 . 1 46 46 GLU CG C 13 36.322 0.082 . 1 . . . . . 49 E CG . 27830 1 350 . 1 . 1 46 46 GLU N N 15 124.759 0.043 . 1 . . . . . 49 E N . 27830 1 351 . 1 . 1 47 47 LEU H H 1 8.402 0.007 . 1 . . . . . 50 L H . 27830 1 352 . 1 . 1 47 47 LEU HA H 1 4.242 0.010 . 1 . . . . . 50 L HA . 27830 1 353 . 1 . 1 47 47 LEU HB2 H 1 1.214 0.009 . 2 . . . . . 50 L HB2 . 27830 1 354 . 1 . 1 47 47 LEU HB3 H 1 1.848 0.025 . 2 . . . . . 50 L HB3 . 27830 1 355 . 1 . 1 47 47 LEU HG H 1 0.594 0.003 . 1 . . . . . 50 L HG . 27830 1 356 . 1 . 1 47 47 LEU HD11 H 1 0.593 0.000 . 1 . . . . . 50 L MD1 . 27830 1 357 . 1 . 1 47 47 LEU HD12 H 1 0.593 0.000 . 1 . . . . . 50 L MD1 . 27830 1 358 . 1 . 1 47 47 LEU HD13 H 1 0.593 0.000 . 1 . . . . . 50 L MD1 . 27830 1 359 . 1 . 1 47 47 LEU HD21 H 1 0.864 0.009 . 1 . . . . . 50 L MD2 . 27830 1 360 . 1 . 1 47 47 LEU HD22 H 1 0.864 0.009 . 1 . . . . . 50 L MD2 . 27830 1 361 . 1 . 1 47 47 LEU HD23 H 1 0.864 0.009 . 1 . . . . . 50 L MD2 . 27830 1 362 . 1 . 1 47 47 LEU C C 13 179.296 0.000 . 1 . . . . . 50 L C . 27830 1 363 . 1 . 1 47 47 LEU CA C 13 55.919 0.052 . 1 . . . . . 50 L CA . 27830 1 364 . 1 . 1 47 47 LEU CB C 13 43.675 0.105 . 1 . . . . . 50 L CB . 27830 1 365 . 1 . 1 47 47 LEU CG C 13 25.061 0.128 . 1 . . . . . 50 L CG . 27830 1 366 . 1 . 1 47 47 LEU CD1 C 13 24.985 0.000 . 2 . . . . . 50 L CD1 . 27830 1 367 . 1 . 1 47 47 LEU CD2 C 13 21.588 0.106 . 2 . . . . . 50 L CD2 . 27830 1 368 . 1 . 1 47 47 LEU N N 15 120.296 0.048 . 1 . . . . . 50 L N . 27830 1 369 . 1 . 1 48 48 SER H H 1 8.569 0.003 . 1 . . . . . 51 S H . 27830 1 370 . 1 . 1 48 48 SER HA H 1 3.950 0.005 . 1 . . . . . 51 S HA . 27830 1 371 . 1 . 1 48 48 SER HB2 H 1 3.997 0.009 . 2 . . . . . 51 S HB2 . 27830 1 372 . 1 . 1 48 48 SER C C 13 177.066 0.000 . 1 . . . . . 51 S C . 27830 1 373 . 1 . 1 48 48 SER CA C 13 63.612 0.083 . 1 . . . . . 51 S CA . 27830 1 374 . 1 . 1 48 48 SER CB C 13 61.591 0.043 . 1 . . . . . 51 S CB . 27830 1 375 . 1 . 1 48 48 SER N N 15 117.219 0.037 . 1 . . . . . 51 S N . 27830 1 376 . 1 . 1 49 49 THR H H 1 7.862 0.009 . 1 . . . . . 52 T H . 27830 1 377 . 1 . 1 49 49 THR HA H 1 4.567 0.016 . 1 . . . . . 52 T HA . 27830 1 378 . 1 . 1 49 49 THR HB H 1 4.497 0.003 . 1 . . . . . 52 T HB . 27830 1 379 . 1 . 1 49 49 THR HG21 H 1 1.263 0.002 . 1 . . . . . 52 T MG . 27830 1 380 . 1 . 1 49 49 THR HG22 H 1 1.263 0.002 . 1 . . . . . 52 T MG . 27830 1 381 . 1 . 1 49 49 THR HG23 H 1 1.263 0.002 . 1 . . . . . 52 T MG . 27830 1 382 . 1 . 1 49 49 THR C C 13 175.226 0.000 . 1 . . . . . 52 T C . 27830 1 383 . 1 . 1 49 49 THR CA C 13 62.104 0.091 . 1 . . . . . 52 T CA . 27830 1 384 . 1 . 1 49 49 THR CB C 13 69.109 0.113 . 1 . . . . . 52 T CB . 27830 1 385 . 1 . 1 49 49 THR CG2 C 13 21.446 0.247 . 1 . . . . . 52 T CG2 . 27830 1 386 . 1 . 1 49 49 THR N N 15 110.195 0.032 . 1 . . . . . 52 T N . 27830 1 387 . 1 . 1 50 50 LEU H H 1 7.885 0.004 . 1 . . . . . 53 L H . 27830 1 388 . 1 . 1 50 50 LEU HA H 1 4.516 0.003 . 1 . . . . . 53 L HA . 27830 1 389 . 1 . 1 50 50 LEU HD11 H 1 0.890 0.005 . 2 . . . . . 53 L MD1 . 27830 1 390 . 1 . 1 50 50 LEU HD12 H 1 0.890 0.005 . 2 . . . . . 53 L MD1 . 27830 1 391 . 1 . 1 50 50 LEU HD13 H 1 0.890 0.005 . 2 . . . . . 53 L MD1 . 27830 1 392 . 1 . 1 50 50 LEU HD21 H 1 0.800 0.012 . 2 . . . . . 53 L MD2 . 27830 1 393 . 1 . 1 50 50 LEU HD22 H 1 0.800 0.012 . 2 . . . . . 53 L MD2 . 27830 1 394 . 1 . 1 50 50 LEU HD23 H 1 0.800 0.012 . 2 . . . . . 53 L MD2 . 27830 1 395 . 1 . 1 50 50 LEU C C 13 177.013 0.000 . 1 . . . . . 53 L C . 27830 1 396 . 1 . 1 50 50 LEU CA C 13 54.203 0.067 . 1 . . . . . 53 L CA . 27830 1 397 . 1 . 1 50 50 LEU CB C 13 42.772 0.052 . 1 . . . . . 53 L CB . 27830 1 398 . 1 . 1 50 50 LEU CD1 C 13 25.725 0.054 . 2 . . . . . 53 L CD1 . 27830 1 399 . 1 . 1 50 50 LEU CD2 C 13 23.029 0.080 . 2 . . . . . 53 L CD2 . 27830 1 400 . 1 . 1 50 50 LEU N N 15 121.682 0.042 . 1 . . . . . 53 L N . 27830 1 401 . 1 . 1 51 51 VAL H H 1 7.274 0.003 . 1 . . . . . 54 V H . 27830 1 402 . 1 . 1 51 51 VAL HA H 1 3.246 0.008 . 1 . . . . . 54 V HA . 27830 1 403 . 1 . 1 51 51 VAL HB H 1 1.951 0.013 . 1 . . . . . 54 V HB . 27830 1 404 . 1 . 1 51 51 VAL HG11 H 1 0.778 0.007 . 2 . . . . . 54 V MG1 . 27830 1 405 . 1 . 1 51 51 VAL HG12 H 1 0.778 0.007 . 2 . . . . . 54 V MG1 . 27830 1 406 . 1 . 1 51 51 VAL HG13 H 1 0.778 0.007 . 2 . . . . . 54 V MG1 . 27830 1 407 . 1 . 1 51 51 VAL HG21 H 1 0.954 0.007 . 2 . . . . . 54 V MG2 . 27830 1 408 . 1 . 1 51 51 VAL HG22 H 1 0.954 0.007 . 2 . . . . . 54 V MG2 . 27830 1 409 . 1 . 1 51 51 VAL HG23 H 1 0.954 0.007 . 2 . . . . . 54 V MG2 . 27830 1 410 . 1 . 1 51 51 VAL C C 13 178.182 0.000 . 1 . . . . . 54 V C . 27830 1 411 . 1 . 1 51 51 VAL CA C 13 65.425 0.105 . 1 . . . . . 54 V CA . 27830 1 412 . 1 . 1 51 51 VAL CB C 13 31.014 0.117 . 1 . . . . . 54 V CB . 27830 1 413 . 1 . 1 51 51 VAL CG1 C 13 21.252 0.026 . 2 . . . . . 54 V CG1 . 27830 1 414 . 1 . 1 51 51 VAL CG2 C 13 22.377 0.115 . 2 . . . . . 54 V CG2 . 27830 1 415 . 1 . 1 51 51 VAL N N 15 121.756 0.041 . 1 . . . . . 54 V N . 27830 1 416 . 1 . 1 52 52 GLY H H 1 8.694 0.010 . 1 . . . . . 55 G H . 27830 1 417 . 1 . 1 52 52 GLY HA2 H 1 4.130 0.013 . 2 . . . . . 55 G HA2 . 27830 1 418 . 1 . 1 52 52 GLY HA3 H 1 3.730 0.012 . 2 . . . . . 55 G HA3 . 27830 1 419 . 1 . 1 52 52 GLY C C 13 173.554 0.000 . 1 . . . . . 55 G C . 27830 1 420 . 1 . 1 52 52 GLY CA C 13 46.277 0.032 . 1 . . . . . 55 G CA . 27830 1 421 . 1 . 1 52 52 GLY N N 15 115.042 0.139 . 1 . . . . . 55 G N . 27830 1 422 . 1 . 1 53 53 LYS H H 1 7.974 0.004 . 1 . . . . . 56 K H . 27830 1 423 . 1 . 1 53 53 LYS CA C 13 52.611 0.008 . 1 . . . . . 56 K CA . 27830 1 424 . 1 . 1 53 53 LYS CB C 13 33.594 0.000 . 1 . . . . . 56 K CB . 27830 1 425 . 1 . 1 53 53 LYS N N 15 122.535 0.039 . 1 . . . . . 56 K N . 27830 1 426 . 1 . 1 55 55 VAL HA H 1 4.164 0.006 . 1 . . . . . 58 V HA . 27830 1 427 . 1 . 1 55 55 VAL HB H 1 2.159 0.000 . 1 . . . . . 58 V HB . 27830 1 428 . 1 . 1 55 55 VAL HG11 H 1 0.455 0.003 . 2 . . . . . 58 V MG1 . 27830 1 429 . 1 . 1 55 55 VAL HG12 H 1 0.455 0.003 . 2 . . . . . 58 V MG1 . 27830 1 430 . 1 . 1 55 55 VAL HG13 H 1 0.455 0.003 . 2 . . . . . 58 V MG1 . 27830 1 431 . 1 . 1 55 55 VAL HG21 H 1 0.107 0.004 . 2 . . . . . 58 V MG2 . 27830 1 432 . 1 . 1 55 55 VAL HG22 H 1 0.107 0.004 . 2 . . . . . 58 V MG2 . 27830 1 433 . 1 . 1 55 55 VAL HG23 H 1 0.107 0.004 . 2 . . . . . 58 V MG2 . 27830 1 434 . 1 . 1 55 55 VAL C C 13 176.447 0.000 . 1 . . . . . 58 V C . 27830 1 435 . 1 . 1 55 55 VAL CA C 13 61.906 0.146 . 1 . . . . . 58 V CA . 27830 1 436 . 1 . 1 55 55 VAL CB C 13 31.518 0.000 . 1 . . . . . 58 V CB . 27830 1 437 . 1 . 1 55 55 VAL CG1 C 13 21.308 0.056 . 2 . . . . . 58 V CG1 . 27830 1 438 . 1 . 1 55 55 VAL CG2 C 13 17.638 0.121 . 2 . . . . . 58 V CG2 . 27830 1 439 . 1 . 1 56 56 ALA H H 1 7.953 0.006 . 1 . . . . . 59 A H . 27830 1 440 . 1 . 1 56 56 ALA HA H 1 4.152 0.006 . 1 . . . . . 59 A HA . 27830 1 441 . 1 . 1 56 56 ALA HB1 H 1 0.377 0.005 . 1 . . . . . 59 A MB . 27830 1 442 . 1 . 1 56 56 ALA HB2 H 1 0.377 0.005 . 1 . . . . . 59 A MB . 27830 1 443 . 1 . 1 56 56 ALA HB3 H 1 0.377 0.005 . 1 . . . . . 59 A MB . 27830 1 444 . 1 . 1 56 56 ALA C C 13 177.377 0.000 . 1 . . . . . 59 A C . 27830 1 445 . 1 . 1 56 56 ALA CA C 13 52.374 0.000 . 1 . . . . . 59 A CA . 27830 1 446 . 1 . 1 56 56 ALA CB C 13 19.283 0.000 . 1 . . . . . 59 A CB . 27830 1 447 . 1 . 1 56 56 ALA N N 15 121.088 0.006 . 1 . . . . . 59 A N . 27830 1 448 . 1 . 1 57 57 ALA H H 1 8.235 0.001 . 1 . . . . . 60 A H . 27830 1 449 . 1 . 1 57 57 ALA HA H 1 4.528 0.003 . 1 . . . . . 60 A HA . 27830 1 450 . 1 . 1 57 57 ALA HB1 H 1 1.351 0.000 . 1 . . . . . 60 A MB . 27830 1 451 . 1 . 1 57 57 ALA HB2 H 1 1.351 0.000 . 1 . . . . . 60 A MB . 27830 1 452 . 1 . 1 57 57 ALA HB3 H 1 1.351 0.000 . 1 . . . . . 60 A MB . 27830 1 453 . 1 . 1 57 57 ALA CA C 13 50.481 0.007 . 1 . . . . . 60 A CA . 27830 1 454 . 1 . 1 57 57 ALA CB C 13 17.332 0.013 . 1 . . . . . 60 A CB . 27830 1 455 . 1 . 1 57 57 ALA N N 15 121.204 0.037 . 1 . . . . . 60 A N . 27830 1 456 . 1 . 1 58 58 PRO CA C 13 61.545 0.000 . 1 . . . . . 61 P CA . 27830 1 457 . 1 . 1 58 58 PRO CB C 13 35.052 0.000 . 1 . . . . . 61 P CB . 27830 1 458 . 1 . 1 59 59 HIS H H 1 8.828 0.003 . 1 . . . . . 62 H H . 27830 1 459 . 1 . 1 59 59 HIS HA H 1 5.074 0.007 . 1 . . . . . 62 H HA . 27830 1 460 . 1 . 1 59 59 HIS HB2 H 1 2.784 0.009 . 2 . . . . . 62 H HB2 . 27830 1 461 . 1 . 1 59 59 HIS HB3 H 1 3.237 0.005 . 2 . . . . . 62 H HB3 . 27830 1 462 . 1 . 1 59 59 HIS CA C 13 54.949 0.113 . 1 . . . . . 62 H CA . 27830 1 463 . 1 . 1 59 59 HIS CB C 13 31.518 0.071 . 1 . . . . . 62 H CB . 27830 1 464 . 1 . 1 59 59 HIS N N 15 127.101 0.042 . 1 . . . . . 62 H N . 27830 1 465 . 1 . 1 60 60 THR H H 1 8.430 0.003 . 1 . . . . . 63 T H . 27830 1 466 . 1 . 1 60 60 THR HA H 1 4.880 0.106 . 1 . . . . . 63 T HA . 27830 1 467 . 1 . 1 60 60 THR HB H 1 3.940 0.004 . 1 . . . . . 63 T HB . 27830 1 468 . 1 . 1 60 60 THR HG21 H 1 0.901 0.001 . 1 . . . . . 63 T MG . 27830 1 469 . 1 . 1 60 60 THR HG22 H 1 0.901 0.001 . 1 . . . . . 63 T MG . 27830 1 470 . 1 . 1 60 60 THR HG23 H 1 0.901 0.001 . 1 . . . . . 63 T MG . 27830 1 471 . 1 . 1 60 60 THR C C 13 173.351 0.000 . 1 . . . . . 63 T C . 27830 1 472 . 1 . 1 60 60 THR CA C 13 58.903 0.213 . 1 . . . . . 63 T CA . 27830 1 473 . 1 . 1 60 60 THR CB C 13 71.073 0.117 . 1 . . . . . 63 T CB . 27830 1 474 . 1 . 1 60 60 THR CG2 C 13 21.247 0.000 . 1 . . . . . 63 T CG2 . 27830 1 475 . 1 . 1 60 60 THR N N 15 109.104 0.016 . 1 . . . . . 63 T N . 27830 1 476 . 1 . 1 61 61 HIS H H 1 8.857 0.028 . 1 . . . . . 64 H H . 27830 1 477 . 1 . 1 61 61 HIS HA H 1 5.418 0.003 . 1 . . . . . 64 H HA . 27830 1 478 . 1 . 1 61 61 HIS HB2 H 1 3.077 0.007 . 2 . . . . . 64 H HB2 . 27830 1 479 . 1 . 1 61 61 HIS HB3 H 1 3.205 0.013 . 2 . . . . . 64 H HB3 . 27830 1 480 . 1 . 1 61 61 HIS C C 13 174.329 0.000 . 1 . . . . . 64 H C . 27830 1 481 . 1 . 1 61 61 HIS CA C 13 53.188 0.053 . 1 . . . . . 64 H CA . 27830 1 482 . 1 . 1 61 61 HIS CB C 13 31.440 0.021 . 1 . . . . . 64 H CB . 27830 1 483 . 1 . 1 61 61 HIS N N 15 115.899 0.033 . 1 . . . . . 64 H N . 27830 1 484 . 1 . 1 62 62 PRO HA H 1 4.599 0.005 . 1 . . . . . 65 P HA . 27830 1 485 . 1 . 1 62 62 PRO HB2 H 1 2.119 0.007 . 2 . . . . . 65 P HB2 . 27830 1 486 . 1 . 1 62 62 PRO HB3 H 1 2.579 0.003 . 2 . . . . . 65 P HB3 . 27830 1 487 . 1 . 1 62 62 PRO HG2 H 1 1.935 0.002 . 2 . . . . . 65 P HG2 . 27830 1 488 . 1 . 1 62 62 PRO HG3 H 1 1.984 0.000 . 2 . . . . . 65 P HG3 . 27830 1 489 . 1 . 1 62 62 PRO HD2 H 1 3.517 0.000 . 2 . . . . . 65 P HD2 . 27830 1 490 . 1 . 1 62 62 PRO HD3 H 1 3.624 0.000 . 2 . . . . . 65 P HD3 . 27830 1 491 . 1 . 1 62 62 PRO C C 13 177.796 0.000 . 1 . . . . . 65 P C . 27830 1 492 . 1 . 1 62 62 PRO CA C 13 62.465 0.053 . 1 . . . . . 65 P CA . 27830 1 493 . 1 . 1 62 62 PRO CB C 13 34.864 0.100 . 1 . . . . . 65 P CB . 27830 1 494 . 1 . 1 62 62 PRO CG C 13 24.991 0.109 . 1 . . . . . 65 P CG . 27830 1 495 . 1 . 1 62 62 PRO CD C 13 50.395 0.083 . 1 . . . . . 65 P CD . 27830 1 496 . 1 . 1 64 64 ASP H H 1 9.548 0.004 . 1 . . . . . 67 D H . 27830 1 497 . 1 . 1 64 64 ASP CA C 13 58.309 0.000 . 1 . . . . . 67 D CA . 27830 1 498 . 1 . 1 64 64 ASP CB C 13 39.772 0.000 . 1 . . . . . 67 D CB . 27830 1 499 . 1 . 1 64 64 ASP N N 15 123.859 0.042 . 1 . . . . . 67 D N . 27830 1 500 . 1 . 1 66 66 LEU H H 1 7.868 0.011 . 1 . . . . . 69 L H . 27830 1 501 . 1 . 1 66 66 LEU N N 15 128.118 0.050 . 1 . . . . . 69 L N . 27830 1 502 . 1 . 1 67 67 TYR HA H 1 4.346 0.000 . 1 . . . . . 70 Y HA . 27830 1 503 . 1 . 1 67 67 TYR HB2 H 1 2.517 0.000 . 2 . . . . . 70 Y HB2 . 27830 1 504 . 1 . 1 67 67 TYR C C 13 174.463 0.000 . 1 . . . . . 70 Y C . 27830 1 505 . 1 . 1 67 67 TYR CA C 13 57.780 0.032 . 1 . . . . . 70 Y CA . 27830 1 506 . 1 . 1 67 67 TYR CB C 13 39.047 0.000 . 1 . . . . . 70 Y CB . 27830 1 507 . 1 . 1 68 68 LEU H H 1 9.100 0.003 . 1 . . . . . 71 L H . 27830 1 508 . 1 . 1 68 68 LEU HA H 1 4.998 0.005 . 1 . . . . . 71 L HA . 27830 1 509 . 1 . 1 68 68 LEU HB2 H 1 1.069 0.006 . 2 . . . . . 71 L HB2 . 27830 1 510 . 1 . 1 68 68 LEU HB3 H 1 1.796 0.007 . 2 . . . . . 71 L HB3 . 27830 1 511 . 1 . 1 68 68 LEU C C 13 172.687 0.000 . 1 . . . . . 71 L C . 27830 1 512 . 1 . 1 68 68 LEU CA C 13 53.554 0.069 . 1 . . . . . 71 L CA . 27830 1 513 . 1 . 1 68 68 LEU CB C 13 44.783 0.142 . 1 . . . . . 71 L CB . 27830 1 514 . 1 . 1 68 68 LEU N N 15 124.133 0.066 . 1 . . . . . 71 L N . 27830 1 515 . 1 . 1 69 69 LEU H H 1 9.004 0.108 . 1 . . . . . 72 L H . 27830 1 516 . 1 . 1 69 69 LEU HA H 1 5.319 0.006 . 1 . . . . . 72 L HA . 27830 1 517 . 1 . 1 69 69 LEU HB2 H 1 0.860 0.012 . 2 . . . . . 72 L HB2 . 27830 1 518 . 1 . 1 69 69 LEU HB3 H 1 1.866 0.007 . 2 . . . . . 72 L HB3 . 27830 1 519 . 1 . 1 69 69 LEU C C 13 174.631 0.000 . 1 . . . . . 72 L C . 27830 1 520 . 1 . 1 69 69 LEU CA C 13 53.128 0.085 . 1 . . . . . 72 L CA . 27830 1 521 . 1 . 1 69 69 LEU CB C 13 45.857 0.092 . 1 . . . . . 72 L CB . 27830 1 522 . 1 . 1 69 69 LEU N N 15 130.364 0.076 . 1 . . . . . 72 L N . 27830 1 523 . 1 . 1 70 70 VAL H H 1 8.567 0.003 . 1 . . . . . 73 V H . 27830 1 524 . 1 . 1 70 70 VAL HA H 1 4.752 0.006 . 1 . . . . . 73 V HA . 27830 1 525 . 1 . 1 70 70 VAL HB H 1 1.951 0.009 . 1 . . . . . 73 V HB . 27830 1 526 . 1 . 1 70 70 VAL HG11 H 1 0.430 0.001 . 2 . . . . . 73 V MG1 . 27830 1 527 . 1 . 1 70 70 VAL HG12 H 1 0.430 0.001 . 2 . . . . . 73 V MG1 . 27830 1 528 . 1 . 1 70 70 VAL HG13 H 1 0.430 0.001 . 2 . . . . . 73 V MG1 . 27830 1 529 . 1 . 1 70 70 VAL HG21 H 1 0.347 0.002 . 2 . . . . . 73 V MG2 . 27830 1 530 . 1 . 1 70 70 VAL HG22 H 1 0.347 0.002 . 2 . . . . . 73 V MG2 . 27830 1 531 . 1 . 1 70 70 VAL HG23 H 1 0.347 0.002 . 2 . . . . . 73 V MG2 . 27830 1 532 . 1 . 1 70 70 VAL C C 13 172.765 0.000 . 1 . . . . . 73 V C . 27830 1 533 . 1 . 1 70 70 VAL CA C 13 59.444 0.036 . 1 . . . . . 73 V CA . 27830 1 534 . 1 . 1 70 70 VAL CB C 13 36.101 0.086 . 1 . . . . . 73 V CB . 27830 1 535 . 1 . 1 70 70 VAL CG1 C 13 20.958 0.105 . 2 . . . . . 73 V CG1 . 27830 1 536 . 1 . 1 70 70 VAL CG2 C 13 19.122 0.133 . 2 . . . . . 73 V CG2 . 27830 1 537 . 1 . 1 70 70 VAL N N 15 117.684 0.051 . 1 . . . . . 73 V N . 27830 1 538 . 1 . 1 71 71 SER H H 1 7.813 0.007 . 1 . . . . . 74 S H . 27830 1 539 . 1 . 1 71 71 SER CA C 13 58.302 0.012 . 1 . . . . . 74 S CA . 27830 1 540 . 1 . 1 71 71 SER CB C 13 64.090 0.000 . 1 . . . . . 74 S CB . 27830 1 541 . 1 . 1 71 71 SER N N 15 115.325 0.044 . 1 . . . . . 74 S N . 27830 1 542 . 1 . 1 72 72 PRO HA H 1 4.044 0.011 . 1 . . . . . 75 P HA . 27830 1 543 . 1 . 1 72 72 PRO HB2 H 1 1.872 0.000 . 2 . . . . . 75 P HB2 . 27830 1 544 . 1 . 1 72 72 PRO HB3 H 1 2.267 0.000 . 2 . . . . . 75 P HB3 . 27830 1 545 . 1 . 1 72 72 PRO C C 13 176.848 0.000 . 1 . . . . . 75 P C . 27830 1 546 . 1 . 1 72 72 PRO CA C 13 66.782 0.096 . 1 . . . . . 75 P CA . 27830 1 547 . 1 . 1 72 72 PRO CB C 13 32.564 0.051 . 1 . . . . . 75 P CB . 27830 1 548 . 1 . 1 72 72 PRO CG C 13 28.270 0.000 . 1 . . . . . 75 P CG . 27830 1 549 . 1 . 1 72 72 PRO CD C 13 50.180 0.000 . 1 . . . . . 75 P CD . 27830 1 550 . 1 . 1 73 73 ASN H H 1 9.912 0.003 . 1 . . . . . 76 N H . 27830 1 551 . 1 . 1 73 73 ASN HA H 1 4.992 0.014 . 1 . . . . . 76 N HA . 27830 1 552 . 1 . 1 73 73 ASN HB2 H 1 2.378 0.002 . 2 . . . . . 76 N HB2 . 27830 1 553 . 1 . 1 73 73 ASN HB3 H 1 2.978 0.016 . 2 . . . . . 76 N HB3 . 27830 1 554 . 1 . 1 73 73 ASN C C 13 175.364 0.000 . 1 . . . . . 76 N C . 27830 1 555 . 1 . 1 73 73 ASN CA C 13 52.058 0.069 . 1 . . . . . 76 N CA . 27830 1 556 . 1 . 1 73 73 ASN CB C 13 40.948 0.074 . 1 . . . . . 76 N CB . 27830 1 557 . 1 . 1 73 73 ASN N N 15 114.850 0.037 . 1 . . . . . 76 N N . 27830 1 558 . 1 . 1 74 74 LYS H H 1 9.005 0.006 . 1 . . . . . 77 K H . 27830 1 559 . 1 . 1 74 74 LYS HA H 1 4.079 0.006 . 1 . . . . . 77 K HA . 27830 1 560 . 1 . 1 74 74 LYS HB2 H 1 1.854 0.005 . 2 . . . . . 77 K HB2 . 27830 1 561 . 1 . 1 74 74 LYS HB3 H 1 1.946 0.001 . 2 . . . . . 77 K HB3 . 27830 1 562 . 1 . 1 74 74 LYS HG2 H 1 1.450 0.002 . 2 . . . . . 77 K HG2 . 27830 1 563 . 1 . 1 74 74 LYS HG3 H 1 1.721 0.006 . 2 . . . . . 77 K HG3 . 27830 1 564 . 1 . 1 74 74 LYS HD2 H 1 1.819 0.013 . 2 . . . . . 77 K HD2 . 27830 1 565 . 1 . 1 74 74 LYS HD3 H 1 1.874 0.006 . 2 . . . . . 77 K HD3 . 27830 1 566 . 1 . 1 74 74 LYS HE2 H 1 3.143 0.008 . 2 . . . . . 77 K HE2 . 27830 1 567 . 1 . 1 74 74 LYS HE3 H 1 3.171 0.013 . 2 . . . . . 77 K HE3 . 27830 1 568 . 1 . 1 74 74 LYS C C 13 177.810 0.000 . 1 . . . . . 77 K C . 27830 1 569 . 1 . 1 74 74 LYS CA C 13 58.848 0.083 . 1 . . . . . 77 K CA . 27830 1 570 . 1 . 1 74 74 LYS CB C 13 32.097 0.070 . 1 . . . . . 77 K CB . 27830 1 571 . 1 . 1 74 74 LYS CG C 13 25.182 0.052 . 1 . . . . . 77 K CG . 27830 1 572 . 1 . 1 74 74 LYS CD C 13 29.703 0.086 . 1 . . . . . 77 K CD . 27830 1 573 . 1 . 1 74 74 LYS CE C 13 42.434 0.084 . 1 . . . . . 77 K CE . 27830 1 574 . 1 . 1 74 74 LYS N N 15 126.484 0.063 . 1 . . . . . 77 K N . 27830 1 575 . 1 . 1 75 75 GLY H H 1 8.959 0.007 . 1 . . . . . 78 G H . 27830 1 576 . 1 . 1 75 75 GLY HA2 H 1 4.124 0.004 . 2 . . . . . 78 G HA2 . 27830 1 577 . 1 . 1 75 75 GLY HA3 H 1 3.743 0.004 . 2 . . . . . 78 G HA3 . 27830 1 578 . 1 . 1 75 75 GLY C C 13 174.281 0.000 . 1 . . . . . 78 G C . 27830 1 579 . 1 . 1 75 75 GLY CA C 13 45.873 0.076 . 1 . . . . . 78 G CA . 27830 1 580 . 1 . 1 75 75 GLY N N 15 116.622 0.012 . 1 . . . . . 78 G N . 27830 1 581 . 1 . 1 76 76 GLY H H 1 8.046 0.003 . 1 . . . . . 79 G H . 27830 1 582 . 1 . 1 76 76 GLY HA2 H 1 3.905 0.061 . 2 . . . . . 79 G HA2 . 27830 1 583 . 1 . 1 76 76 GLY HA3 H 1 3.798 0.032 . 2 . . . . . 79 G HA3 . 27830 1 584 . 1 . 1 76 76 GLY C C 13 172.881 0.000 . 1 . . . . . 79 G C . 27830 1 585 . 1 . 1 76 76 GLY CA C 13 45.413 0.043 . 1 . . . . . 79 G CA . 27830 1 586 . 1 . 1 76 76 GLY N N 15 106.787 0.024 . 1 . . . . . 79 G N . 27830 1 587 . 1 . 1 77 77 ALA H H 1 7.816 0.004 . 1 . . . . . 80 A H . 27830 1 588 . 1 . 1 77 77 ALA HA H 1 4.931 0.007 . 1 . . . . . 80 A HA . 27830 1 589 . 1 . 1 77 77 ALA HB1 H 1 1.394 0.005 . 1 . . . . . 80 A MB . 27830 1 590 . 1 . 1 77 77 ALA HB2 H 1 1.394 0.005 . 1 . . . . . 80 A MB . 27830 1 591 . 1 . 1 77 77 ALA HB3 H 1 1.394 0.005 . 1 . . . . . 80 A MB . 27830 1 592 . 1 . 1 77 77 ALA C C 13 174.369 0.000 . 1 . . . . . 80 A C . 27830 1 593 . 1 . 1 77 77 ALA CA C 13 50.433 0.081 . 1 . . . . . 80 A CA . 27830 1 594 . 1 . 1 77 77 ALA CB C 13 21.868 0.092 . 1 . . . . . 80 A CB . 27830 1 595 . 1 . 1 77 77 ALA N N 15 121.502 0.212 . 1 . . . . . 80 A N . 27830 1 596 . 1 . 1 78 78 ARG H H 1 8.883 0.006 . 1 . . . . . 81 R H . 27830 1 597 . 1 . 1 78 78 ARG HA H 1 5.498 0.006 . 1 . . . . . 81 R HA . 27830 1 598 . 1 . 1 78 78 ARG C C 13 176.026 0.000 . 1 . . . . . 81 R C . 27830 1 599 . 1 . 1 78 78 ARG CA C 13 54.723 0.077 . 1 . . . . . 81 R CA . 27830 1 600 . 1 . 1 78 78 ARG CB C 13 35.618 0.077 . 1 . . . . . 81 R CB . 27830 1 601 . 1 . 1 78 78 ARG CG C 13 27.885 0.083 . 1 . . . . . 81 R CG . 27830 1 602 . 1 . 1 78 78 ARG CD C 13 43.463 0.069 . 1 . . . . . 81 R CD . 27830 1 603 . 1 . 1 78 78 ARG N N 15 120.816 0.033 . 1 . . . . . 81 R N . 27830 1 604 . 1 . 1 79 79 ILE H H 1 9.021 0.005 . 1 . . . . . 82 I H . 27830 1 605 . 1 . 1 79 79 ILE HA H 1 5.338 0.007 . 1 . . . . . 82 I HA . 27830 1 606 . 1 . 1 79 79 ILE HB H 1 1.989 0.003 . 1 . . . . . 82 I HB . 27830 1 607 . 1 . 1 79 79 ILE HD11 H 1 0.343 0.005 . 1 . . . . . 82 I MD . 27830 1 608 . 1 . 1 79 79 ILE HD12 H 1 0.343 0.005 . 1 . . . . . 82 I MD . 27830 1 609 . 1 . 1 79 79 ILE HD13 H 1 0.343 0.005 . 1 . . . . . 82 I MD . 27830 1 610 . 1 . 1 79 79 ILE C C 13 172.764 0.000 . 1 . . . . . 82 I C . 27830 1 611 . 1 . 1 79 79 ILE CA C 13 58.598 0.087 . 1 . . . . . 82 I CA . 27830 1 612 . 1 . 1 79 79 ILE CB C 13 41.430 0.071 . 1 . . . . . 82 I CB . 27830 1 613 . 1 . 1 79 79 ILE CG1 C 13 25.337 0.033 . 1 . . . . . 82 I CG1 . 27830 1 614 . 1 . 1 79 79 ILE CG2 C 13 17.072 0.004 . 1 . . . . . 82 I CG2 . 27830 1 615 . 1 . 1 79 79 ILE CD1 C 13 12.655 0.132 . 1 . . . . . 82 I CD1 . 27830 1 616 . 1 . 1 79 79 ILE N N 15 117.809 0.041 . 1 . . . . . 82 I N . 27830 1 617 . 1 . 1 80 80 GLU H H 1 9.475 0.009 . 1 . . . . . 83 E H . 27830 1 618 . 1 . 1 80 80 GLU HA H 1 5.253 0.000 . 1 . . . . . 83 E HA . 27830 1 619 . 1 . 1 80 80 GLU C C 13 175.841 0.000 . 1 . . . . . 83 E C . 27830 1 620 . 1 . 1 80 80 GLU CA C 13 54.114 0.012 . 1 . . . . . 83 E CA . 27830 1 621 . 1 . 1 80 80 GLU CB C 13 33.568 0.000 . 1 . . . . . 83 E CB . 27830 1 622 . 1 . 1 80 80 GLU N N 15 121.720 0.047 . 1 . . . . . 83 E N . 27830 1 623 . 1 . 1 81 81 VAL H H 1 9.677 0.009 . 1 . . . . . 84 V H . 27830 1 624 . 1 . 1 81 81 VAL HA H 1 4.929 0.000 . 1 . . . . . 84 V HA . 27830 1 625 . 1 . 1 81 81 VAL HB H 1 1.925 0.000 . 1 . . . . . 84 V HB . 27830 1 626 . 1 . 1 81 81 VAL C C 13 175.679 0.000 . 1 . . . . . 84 V C . 27830 1 627 . 1 . 1 81 81 VAL CA C 13 61.437 0.008 . 1 . . . . . 84 V CA . 27830 1 628 . 1 . 1 81 81 VAL CB C 13 34.847 0.000 . 1 . . . . . 84 V CB . 27830 1 629 . 1 . 1 81 81 VAL N N 15 128.293 0.042 . 1 . . . . . 84 V N . 27830 1 630 . 1 . 1 82 82 GLN H H 1 8.824 0.009 . 1 . . . . . 85 Q H . 27830 1 631 . 1 . 1 82 82 GLN HA H 1 5.129 0.008 . 1 . . . . . 85 Q HA . 27830 1 632 . 1 . 1 82 82 GLN HB2 H 1 2.021 0.009 . 2 . . . . . 85 Q HB2 . 27830 1 633 . 1 . 1 82 82 GLN C C 13 175.066 0.000 . 1 . . . . . 85 Q C . 27830 1 634 . 1 . 1 82 82 GLN CA C 13 54.477 0.072 . 1 . . . . . 85 Q CA . 27830 1 635 . 1 . 1 82 82 GLN CB C 13 29.757 0.104 . 1 . . . . . 85 Q CB . 27830 1 636 . 1 . 1 82 82 GLN N N 15 127.361 0.064 . 1 . . . . . 85 Q N . 27830 1 637 . 1 . 1 83 83 LEU H H 1 9.070 0.010 . 1 . . . . . 86 L H . 27830 1 638 . 1 . 1 83 83 LEU HA H 1 5.047 0.002 . 1 . . . . . 86 L HA . 27830 1 639 . 1 . 1 83 83 LEU HB2 H 1 1.334 0.002 . 2 . . . . . 86 L HB2 . 27830 1 640 . 1 . 1 83 83 LEU HB3 H 1 1.942 0.000 . 2 . . . . . 86 L HB3 . 27830 1 641 . 1 . 1 83 83 LEU C C 13 175.885 0.000 . 1 . . . . . 86 L C . 27830 1 642 . 1 . 1 83 83 LEU CA C 13 54.373 0.140 . 1 . . . . . 86 L CA . 27830 1 643 . 1 . 1 83 83 LEU CB C 13 45.227 0.071 . 1 . . . . . 86 L CB . 27830 1 644 . 1 . 1 83 83 LEU N N 15 124.895 0.041 . 1 . . . . . 86 L N . 27830 1 645 . 1 . 1 84 84 ASP H H 1 9.559 0.007 . 1 . . . . . 87 D H . 27830 1 646 . 1 . 1 84 84 ASP HA H 1 4.449 0.006 . 1 . . . . . 87 D HA . 27830 1 647 . 1 . 1 84 84 ASP HB2 H 1 2.666 0.004 . 2 . . . . . 87 D HB2 . 27830 1 648 . 1 . 1 84 84 ASP HB3 H 1 3.010 0.003 . 2 . . . . . 87 D HB3 . 27830 1 649 . 1 . 1 84 84 ASP C C 13 175.771 0.000 . 1 . . . . . 87 D C . 27830 1 650 . 1 . 1 84 84 ASP CA C 13 56.152 0.111 . 1 . . . . . 87 D CA . 27830 1 651 . 1 . 1 84 84 ASP CB C 13 40.491 0.099 . 1 . . . . . 87 D CB . 27830 1 652 . 1 . 1 84 84 ASP N N 15 128.266 0.082 . 1 . . . . . 87 D N . 27830 1 653 . 1 . 1 85 85 GLY H H 1 8.729 0.003 . 1 . . . . . 88 G H . 27830 1 654 . 1 . 1 85 85 GLY HA2 H 1 3.638 0.003 . 2 . . . . . 88 G HA2 . 27830 1 655 . 1 . 1 85 85 GLY HA3 H 1 4.185 0.007 . 2 . . . . . 88 G HA3 . 27830 1 656 . 1 . 1 85 85 GLY C C 13 174.091 0.000 . 1 . . . . . 88 G C . 27830 1 657 . 1 . 1 85 85 GLY CA C 13 45.661 0.088 . 1 . . . . . 88 G CA . 27830 1 658 . 1 . 1 85 85 GLY N N 15 103.536 0.052 . 1 . . . . . 88 G N . 27830 1 659 . 1 . 1 86 86 ARG H H 1 7.886 0.006 . 1 . . . . . 89 R H . 27830 1 660 . 1 . 1 86 86 ARG HA H 1 4.579 0.003 . 1 . . . . . 89 R HA . 27830 1 661 . 1 . 1 86 86 ARG HB2 H 1 1.740 0.020 . 2 . . . . . 89 R HB2 . 27830 1 662 . 1 . 1 86 86 ARG HB3 H 1 1.911 0.006 . 2 . . . . . 89 R HB3 . 27830 1 663 . 1 . 1 86 86 ARG HG2 H 1 1.556 0.018 . 2 . . . . . 89 R HG2 . 27830 1 664 . 1 . 1 86 86 ARG HG3 H 1 1.672 0.006 . 2 . . . . . 89 R HG3 . 27830 1 665 . 1 . 1 86 86 ARG HD2 H 1 3.290 0.000 . 2 . . . . . 89 R HD2 . 27830 1 666 . 1 . 1 86 86 ARG HD3 H 1 3.307 0.000 . 2 . . . . . 89 R HD3 . 27830 1 667 . 1 . 1 86 86 ARG C C 13 174.490 0.000 . 1 . . . . . 89 R C . 27830 1 668 . 1 . 1 86 86 ARG CA C 13 54.780 0.095 . 1 . . . . . 89 R CA . 27830 1 669 . 1 . 1 86 86 ARG CB C 13 32.571 0.090 . 1 . . . . . 89 R CB . 27830 1 670 . 1 . 1 86 86 ARG CG C 13 27.270 0.138 . 1 . . . . . 89 R CG . 27830 1 671 . 1 . 1 86 86 ARG CD C 13 43.571 0.062 . 1 . . . . . 89 R CD . 27830 1 672 . 1 . 1 86 86 ARG N N 15 121.008 0.038 . 1 . . . . . 89 R N . 27830 1 673 . 1 . 1 87 87 ARG H H 1 8.212 0.005 . 1 . . . . . 90 R H . 27830 1 674 . 1 . 1 87 87 ARG HA H 1 4.946 0.002 . 1 . . . . . 90 R HA . 27830 1 675 . 1 . 1 87 87 ARG C C 13 175.090 0.000 . 1 . . . . . 90 R C . 27830 1 676 . 1 . 1 87 87 ARG CA C 13 55.218 0.103 . 1 . . . . . 90 R CA . 27830 1 677 . 1 . 1 87 87 ARG CB C 13 32.397 0.044 . 1 . . . . . 90 R CB . 27830 1 678 . 1 . 1 87 87 ARG CG C 13 27.847 0.000 . 1 . . . . . 90 R CG . 27830 1 679 . 1 . 1 87 87 ARG CD C 13 43.114 0.000 . 1 . . . . . 90 R CD . 27830 1 680 . 1 . 1 87 87 ARG N N 15 120.709 0.040 . 1 . . . . . 90 R N . 27830 1 681 . 1 . 1 88 88 HIS H H 1 8.965 0.007 . 1 . . . . . 91 H H . 27830 1 682 . 1 . 1 88 88 HIS C C 13 174.105 0.000 . 1 . . . . . 91 H C . 27830 1 683 . 1 . 1 88 88 HIS CA C 13 55.188 0.037 . 1 . . . . . 91 H CA . 27830 1 684 . 1 . 1 88 88 HIS CB C 13 34.140 0.011 . 1 . . . . . 91 H CB . 27830 1 685 . 1 . 1 88 88 HIS N N 15 122.781 0.100 . 1 . . . . . 91 H N . 27830 1 686 . 1 . 1 89 89 GLU H H 1 8.943 0.004 . 1 . . . . . 92 E H . 27830 1 687 . 1 . 1 89 89 GLU HA H 1 5.246 0.004 . 1 . . . . . 92 E HA . 27830 1 688 . 1 . 1 89 89 GLU HB2 H 1 1.921 0.007 . 2 . . . . . 92 E HB2 . 27830 1 689 . 1 . 1 89 89 GLU HG2 H 1 1.982 0.004 . 2 . . . . . 92 E HG2 . 27830 1 690 . 1 . 1 89 89 GLU HG3 H 1 2.215 0.005 . 2 . . . . . 92 E HG3 . 27830 1 691 . 1 . 1 89 89 GLU C C 13 175.139 0.000 . 1 . . . . . 92 E C . 27830 1 692 . 1 . 1 89 89 GLU CA C 13 55.840 0.095 . 1 . . . . . 92 E CA . 27830 1 693 . 1 . 1 89 89 GLU CB C 13 32.301 0.096 . 1 . . . . . 92 E CB . 27830 1 694 . 1 . 1 89 89 GLU CG C 13 37.316 0.115 . 1 . . . . . 92 E CG . 27830 1 695 . 1 . 1 89 89 GLU N N 15 123.171 0.099 . 1 . . . . . 92 E N . 27830 1 696 . 1 . 1 90 90 LEU H H 1 9.004 0.013 . 1 . . . . . 93 L H . 27830 1 697 . 1 . 1 90 90 LEU HA H 1 4.754 0.008 . 1 . . . . . 93 L HA . 27830 1 698 . 1 . 1 90 90 LEU HB2 H 1 1.333 0.010 . 2 . . . . . 93 L HB2 . 27830 1 699 . 1 . 1 90 90 LEU C C 13 173.950 0.000 . 1 . . . . . 93 L C . 27830 1 700 . 1 . 1 90 90 LEU CA C 13 53.863 0.061 . 1 . . . . . 93 L CA . 27830 1 701 . 1 . 1 90 90 LEU CB C 13 45.858 0.112 . 1 . . . . . 93 L CB . 27830 1 702 . 1 . 1 90 90 LEU N N 15 124.660 0.065 . 1 . . . . . 93 L N . 27830 1 703 . 1 . 1 91 91 LEU H H 1 8.497 0.006 . 1 . . . . . 94 L H . 27830 1 704 . 1 . 1 91 91 LEU HA H 1 5.159 0.005 . 1 . . . . . 94 L HA . 27830 1 705 . 1 . 1 91 91 LEU HB2 H 1 1.592 0.010 . 2 . . . . . 94 L HB2 . 27830 1 706 . 1 . 1 91 91 LEU HB3 H 1 1.673 0.018 . 2 . . . . . 94 L HB3 . 27830 1 707 . 1 . 1 91 91 LEU C C 13 176.695 0.000 . 1 . . . . . 94 L C . 27830 1 708 . 1 . 1 91 91 LEU CA C 13 52.980 0.101 . 1 . . . . . 94 L CA . 27830 1 709 . 1 . 1 91 91 LEU CB C 13 45.593 0.092 . 1 . . . . . 94 L CB . 27830 1 710 . 1 . 1 91 91 LEU N N 15 124.530 0.052 . 1 . . . . . 94 L N . 27830 1 711 . 1 . 1 92 92 SER H H 1 8.572 0.007 . 1 . . . . . 95 S H . 27830 1 712 . 1 . 1 92 92 SER HA H 1 4.200 0.009 . 1 . . . . . 95 S HA . 27830 1 713 . 1 . 1 92 92 SER HB2 H 1 3.730 0.011 . 2 . . . . . 95 S HB2 . 27830 1 714 . 1 . 1 92 92 SER HB3 H 1 4.012 0.007 . 2 . . . . . 95 S HB3 . 27830 1 715 . 1 . 1 92 92 SER C C 13 173.011 0.000 . 1 . . . . . 95 S C . 27830 1 716 . 1 . 1 92 92 SER CA C 13 56.296 0.074 . 1 . . . . . 95 S CA . 27830 1 717 . 1 . 1 92 92 SER CB C 13 62.776 0.033 . 1 . . . . . 95 S CB . 27830 1 718 . 1 . 1 92 92 SER N N 15 116.031 0.047 . 1 . . . . . 95 S N . 27830 1 719 . 1 . 1 93 93 PRO HA H 1 5.567 0.005 . 1 . . . . . 96 P HA . 27830 1 720 . 1 . 1 93 93 PRO HB2 H 1 2.092 0.010 . 2 . . . . . 96 P HB2 . 27830 1 721 . 1 . 1 93 93 PRO HB3 H 1 2.815 0.014 . 2 . . . . . 96 P HB3 . 27830 1 722 . 1 . 1 93 93 PRO HG2 H 1 2.239 0.006 . 2 . . . . . 96 P HG2 . 27830 1 723 . 1 . 1 93 93 PRO HG3 H 1 2.386 0.008 . 2 . . . . . 96 P HG3 . 27830 1 724 . 1 . 1 93 93 PRO HD2 H 1 3.843 0.006 . 2 . . . . . 96 P HD2 . 27830 1 725 . 1 . 1 93 93 PRO HD3 H 1 4.056 0.006 . 2 . . . . . 96 P HD3 . 27830 1 726 . 1 . 1 93 93 PRO C C 13 174.865 0.000 . 1 . . . . . 96 P C . 27830 1 727 . 1 . 1 93 93 PRO CA C 13 61.736 0.094 . 1 . . . . . 96 P CA . 27830 1 728 . 1 . 1 93 93 PRO CB C 13 34.395 0.082 . 1 . . . . . 96 P CB . 27830 1 729 . 1 . 1 93 93 PRO CG C 13 25.132 0.138 . 1 . . . . . 96 P CG . 27830 1 730 . 1 . 1 93 93 PRO CD C 13 50.738 0.053 . 1 . . . . . 96 P CD . 27830 1 731 . 1 . 1 94 94 ALA H H 1 8.812 0.005 . 1 . . . . . 97 A H . 27830 1 732 . 1 . 1 94 94 ALA HA H 1 5.057 0.015 . 1 . . . . . 97 A HA . 27830 1 733 . 1 . 1 94 94 ALA HB1 H 1 1.537 0.008 . 1 . . . . . 97 A MB . 27830 1 734 . 1 . 1 94 94 ALA HB2 H 1 1.537 0.008 . 1 . . . . . 97 A MB . 27830 1 735 . 1 . 1 94 94 ALA HB3 H 1 1.537 0.008 . 1 . . . . . 97 A MB . 27830 1 736 . 1 . 1 94 94 ALA C C 13 175.036 0.000 . 1 . . . . . 97 A C . 27830 1 737 . 1 . 1 94 94 ALA CA C 13 52.360 0.064 . 1 . . . . . 97 A CA . 27830 1 738 . 1 . 1 94 94 ALA CB C 13 24.541 0.073 . 1 . . . . . 97 A CB . 27830 1 739 . 1 . 1 94 94 ALA N N 15 121.074 0.043 . 1 . . . . . 97 A N . 27830 1 740 . 1 . 1 95 95 VAL H H 1 8.289 0.006 . 1 . . . . . 98 V H . 27830 1 741 . 1 . 1 95 95 VAL HA H 1 5.805 0.007 . 1 . . . . . 98 V HA . 27830 1 742 . 1 . 1 95 95 VAL HB H 1 2.051 0.005 . 1 . . . . . 98 V HB . 27830 1 743 . 1 . 1 95 95 VAL HG11 H 1 1.145 0.010 . 2 . . . . . 98 V MG1 . 27830 1 744 . 1 . 1 95 95 VAL HG12 H 1 1.145 0.010 . 2 . . . . . 98 V MG1 . 27830 1 745 . 1 . 1 95 95 VAL HG13 H 1 1.145 0.010 . 2 . . . . . 98 V MG1 . 27830 1 746 . 1 . 1 95 95 VAL HG21 H 1 1.184 0.003 . 2 . . . . . 98 V MG2 . 27830 1 747 . 1 . 1 95 95 VAL HG22 H 1 1.184 0.003 . 2 . . . . . 98 V MG2 . 27830 1 748 . 1 . 1 95 95 VAL HG23 H 1 1.184 0.003 . 2 . . . . . 98 V MG2 . 27830 1 749 . 1 . 1 95 95 VAL C C 13 173.550 0.000 . 1 . . . . . 98 V C . 27830 1 750 . 1 . 1 95 95 VAL CA C 13 59.419 0.099 . 1 . . . . . 98 V CA . 27830 1 751 . 1 . 1 95 95 VAL CB C 13 36.052 0.100 . 1 . . . . . 98 V CB . 27830 1 752 . 1 . 1 95 95 VAL CG1 C 13 22.774 0.142 . 2 . . . . . 98 V CG1 . 27830 1 753 . 1 . 1 95 95 VAL CG2 C 13 21.743 0.107 . 2 . . . . . 98 V CG2 . 27830 1 754 . 1 . 1 95 95 VAL N N 15 116.544 0.022 . 1 . . . . . 98 V N . 27830 1 755 . 1 . 1 96 96 MET H H 1 8.715 0.010 . 1 . . . . . 99 M H . 27830 1 756 . 1 . 1 96 96 MET HA H 1 5.553 0.007 . 1 . . . . . 99 M HA . 27830 1 757 . 1 . 1 96 96 MET HB2 H 1 1.786 0.006 . 2 . . . . . 99 M HB2 . 27830 1 758 . 1 . 1 96 96 MET HB3 H 1 1.981 0.015 . 2 . . . . . 99 M HB3 . 27830 1 759 . 1 . 1 96 96 MET HG2 H 1 2.171 0.004 . 2 . . . . . 99 M HG2 . 27830 1 760 . 1 . 1 96 96 MET HG3 H 1 2.384 0.003 . 2 . . . . . 99 M HG3 . 27830 1 761 . 1 . 1 96 96 MET C C 13 173.634 0.000 . 1 . . . . . 99 M C . 27830 1 762 . 1 . 1 96 96 MET CA C 13 53.632 0.085 . 1 . . . . . 99 M CA . 27830 1 763 . 1 . 1 96 96 MET CB C 13 38.515 0.067 . 1 . . . . . 99 M CB . 27830 1 764 . 1 . 1 96 96 MET CG C 13 32.611 0.116 . 1 . . . . . 99 M CG . 27830 1 765 . 1 . 1 96 96 MET N N 15 125.895 0.062 . 1 . . . . . 99 M N . 27830 1 766 . 1 . 1 97 97 ARG H H 1 8.150 0.004 . 1 . . . . . 100 R H . 27830 1 767 . 1 . 1 97 97 ARG HA H 1 4.925 0.000 . 1 . . . . . 100 R HA . 27830 1 768 . 1 . 1 97 97 ARG HB2 H 1 1.522 0.002 . 2 . . . . . 100 R HB2 . 27830 1 769 . 1 . 1 97 97 ARG C C 13 173.060 0.000 . 1 . . . . . 100 R C . 27830 1 770 . 1 . 1 97 97 ARG CA C 13 55.330 0.082 . 1 . . . . . 100 R CA . 27830 1 771 . 1 . 1 97 97 ARG CB C 13 30.288 0.000 . 1 . . . . . 100 R CB . 27830 1 772 . 1 . 1 97 97 ARG N N 15 126.246 0.075 . 1 . . . . . 100 R N . 27830 1 773 . 1 . 1 98 98 ILE H H 1 9.002 0.006 . 1 . . . . . 101 I H . 27830 1 774 . 1 . 1 98 98 ILE N N 15 123.073 0.059 . 1 . . . . . 101 I N . 27830 1 775 . 1 . 1 99 99 PRO HA H 1 4.093 0.009 . 1 . . . . . 102 P HA . 27830 1 776 . 1 . 1 99 99 PRO C C 13 175.956 0.000 . 1 . . . . . 102 P C . 27830 1 777 . 1 . 1 99 99 PRO CA C 13 62.691 0.158 . 1 . . . . . 102 P CA . 27830 1 778 . 1 . 1 99 99 PRO CB C 13 32.390 0.026 . 1 . . . . . 102 P CB . 27830 1 779 . 1 . 1 99 99 PRO CG C 13 27.525 0.000 . 1 . . . . . 102 P CG . 27830 1 780 . 1 . 1 99 99 PRO CD C 13 51.292 0.000 . 1 . . . . . 102 P CD . 27830 1 781 . 1 . 1 100 100 ALA H H 1 8.740 0.005 . 1 . . . . . 103 A H . 27830 1 782 . 1 . 1 100 100 ALA HA H 1 3.961 0.005 . 1 . . . . . 103 A HA . 27830 1 783 . 1 . 1 100 100 ALA HB1 H 1 1.088 0.001 . 1 . . . . . 103 A MB . 27830 1 784 . 1 . 1 100 100 ALA HB2 H 1 1.088 0.001 . 1 . . . . . 103 A MB . 27830 1 785 . 1 . 1 100 100 ALA HB3 H 1 1.088 0.001 . 1 . . . . . 103 A MB . 27830 1 786 . 1 . 1 100 100 ALA CA C 13 53.549 0.103 . 1 . . . . . 103 A CA . 27830 1 787 . 1 . 1 100 100 ALA CB C 13 18.695 0.116 . 1 . . . . . 103 A CB . 27830 1 788 . 1 . 1 100 100 ALA N N 15 124.872 0.080 . 1 . . . . . 103 A N . 27830 1 789 . 1 . 1 101 101 GLY H H 1 8.262 0.007 . 1 . . . . . 104 G H . 27830 1 790 . 1 . 1 101 101 GLY C C 13 174.163 0.000 . 1 . . . . . 104 G C . 27830 1 791 . 1 . 1 101 101 GLY CA C 13 45.452 0.035 . 1 . . . . . 104 G CA . 27830 1 792 . 1 . 1 101 101 GLY N N 15 111.717 0.051 . 1 . . . . . 104 G N . 27830 1 793 . 1 . 1 102 102 SER H H 1 8.037 0.005 . 1 . . . . . 105 S H . 27830 1 794 . 1 . 1 102 102 SER HA H 1 4.505 0.005 . 1 . . . . . 105 S HA . 27830 1 795 . 1 . 1 102 102 SER HB2 H 1 3.703 0.193 . 2 . . . . . 105 S HB2 . 27830 1 796 . 1 . 1 102 102 SER HB3 H 1 4.514 0.000 . 2 . . . . . 105 S HB3 . 27830 1 797 . 1 . 1 102 102 SER C C 13 174.083 0.000 . 1 . . . . . 105 S C . 27830 1 798 . 1 . 1 102 102 SER CA C 13 58.614 0.386 . 1 . . . . . 105 S CA . 27830 1 799 . 1 . 1 102 102 SER CB C 13 64.018 0.221 . 1 . . . . . 105 S CB . 27830 1 800 . 1 . 1 102 102 SER N N 15 116.511 0.070 . 1 . . . . . 105 S N . 27830 1 801 . 1 . 1 103 103 GLU H H 1 8.348 0.083 . 1 . . . . . 106 E H . 27830 1 802 . 1 . 1 103 103 GLU CA C 13 53.549 0.022 . 1 . . . . . 106 E CA . 27830 1 803 . 1 . 1 103 103 GLU CB C 13 31.593 0.000 . 1 . . . . . 106 E CB . 27830 1 804 . 1 . 1 103 103 GLU N N 15 121.836 0.053 . 1 . . . . . 106 E N . 27830 1 805 . 1 . 1 105 105 CYS CA C 13 57.684 0.018 . 1 . . . . . 108 C CA . 27830 1 806 . 1 . 1 105 105 CYS CB C 13 32.167 0.030 . 1 . . . . . 108 C CB . 27830 1 807 . 1 . 1 106 106 PHE H H 1 9.103 0.006 . 1 . . . . . 109 F H . 27830 1 808 . 1 . 1 106 106 PHE CA C 13 55.415 0.054 . 1 . . . . . 109 F CA . 27830 1 809 . 1 . 1 106 106 PHE CB C 13 41.327 0.000 . 1 . . . . . 109 F CB . 27830 1 810 . 1 . 1 106 106 PHE N N 15 123.526 0.074 . 1 . . . . . 109 F N . 27830 1 811 . 1 . 1 107 107 LEU H H 1 7.962 0.000 . 1 . . . . . 110 L H . 27830 1 812 . 1 . 1 107 107 LEU CA C 13 53.898 0.000 . 1 . . . . . 110 L CA . 27830 1 813 . 1 . 1 107 107 LEU N N 15 123.783 0.000 . 1 . . . . . 110 L N . 27830 1 814 . 1 . 1 108 108 THR H H 1 9.040 0.008 . 1 . . . . . 111 T H . 27830 1 815 . 1 . 1 108 108 THR HA H 1 4.114 0.006 . 1 . . . . . 111 T HA . 27830 1 816 . 1 . 1 108 108 THR HB H 1 4.100 0.006 . 1 . . . . . 111 T HB . 27830 1 817 . 1 . 1 108 108 THR HG21 H 1 1.077 0.007 . 1 . . . . . 111 T MG . 27830 1 818 . 1 . 1 108 108 THR HG22 H 1 1.077 0.007 . 1 . . . . . 111 T MG . 27830 1 819 . 1 . 1 108 108 THR HG23 H 1 1.077 0.007 . 1 . . . . . 111 T MG . 27830 1 820 . 1 . 1 108 108 THR C C 13 173.711 0.000 . 1 . . . . . 111 T C . 27830 1 821 . 1 . 1 108 108 THR CA C 13 65.951 0.104 . 1 . . . . . 111 T CA . 27830 1 822 . 1 . 1 108 108 THR CB C 13 67.529 0.075 . 1 . . . . . 111 T CB . 27830 1 823 . 1 . 1 108 108 THR CG2 C 13 22.720 0.064 . 1 . . . . . 111 T CG2 . 27830 1 824 . 1 . 1 108 108 THR N N 15 125.930 0.072 . 1 . . . . . 111 T N . 27830 1 825 . 1 . 1 109 109 LEU H H 1 8.827 0.009 . 1 . . . . . 112 L H . 27830 1 826 . 1 . 1 109 109 LEU HA H 1 4.532 0.009 . 1 . . . . . 112 L HA . 27830 1 827 . 1 . 1 109 109 LEU HB2 H 1 1.493 0.010 . 2 . . . . . 112 L HB2 . 27830 1 828 . 1 . 1 109 109 LEU HB3 H 1 1.625 0.004 . 2 . . . . . 112 L HB3 . 27830 1 829 . 1 . 1 109 109 LEU C C 13 176.879 0.000 . 1 . . . . . 112 L C . 27830 1 830 . 1 . 1 109 109 LEU CA C 13 55.731 0.054 . 1 . . . . . 112 L CA . 27830 1 831 . 1 . 1 109 109 LEU CB C 13 42.476 0.078 . 1 . . . . . 112 L CB . 27830 1 832 . 1 . 1 109 109 LEU N N 15 128.629 0.074 . 1 . . . . . 112 L N . 27830 1 833 . 1 . 1 110 110 GLU H H 1 8.041 0.004 . 1 . . . . . 113 E H . 27830 1 834 . 1 . 1 110 110 GLU HA H 1 4.326 0.005 . 1 . . . . . 113 E HA . 27830 1 835 . 1 . 1 110 110 GLU HB2 H 1 1.873 0.005 . 2 . . . . . 113 E HB2 . 27830 1 836 . 1 . 1 110 110 GLU HB3 H 1 1.983 0.004 . 2 . . . . . 113 E HB3 . 27830 1 837 . 1 . 1 110 110 GLU HG2 H 1 2.127 0.010 . 2 . . . . . 113 E HG2 . 27830 1 838 . 1 . 1 110 110 GLU HG3 H 1 2.186 0.006 . 2 . . . . . 113 E HG3 . 27830 1 839 . 1 . 1 110 110 GLU C C 13 174.030 0.000 . 1 . . . . . 113 E C . 27830 1 840 . 1 . 1 110 110 GLU CA C 13 55.961 0.084 . 1 . . . . . 113 E CA . 27830 1 841 . 1 . 1 110 110 GLU CB C 13 33.532 0.102 . 1 . . . . . 113 E CB . 27830 1 842 . 1 . 1 110 110 GLU CG C 13 36.292 0.089 . 1 . . . . . 113 E CG . 27830 1 843 . 1 . 1 110 110 GLU N N 15 117.734 0.028 . 1 . . . . . 113 E N . 27830 1 844 . 1 . 1 111 111 ALA H H 1 8.962 0.005 . 1 . . . . . 114 A H . 27830 1 845 . 1 . 1 111 111 ALA HA H 1 4.758 0.004 . 1 . . . . . 114 A HA . 27830 1 846 . 1 . 1 111 111 ALA HB1 H 1 1.029 0.009 . 1 . . . . . 114 A MB . 27830 1 847 . 1 . 1 111 111 ALA HB2 H 1 1.029 0.009 . 1 . . . . . 114 A MB . 27830 1 848 . 1 . 1 111 111 ALA HB3 H 1 1.029 0.009 . 1 . . . . . 114 A MB . 27830 1 849 . 1 . 1 111 111 ALA C C 13 174.291 0.000 . 1 . . . . . 114 A C . 27830 1 850 . 1 . 1 111 111 ALA CA C 13 53.146 0.023 . 1 . . . . . 114 A CA . 27830 1 851 . 1 . 1 111 111 ALA CB C 13 21.787 0.076 . 1 . . . . . 114 A CB . 27830 1 852 . 1 . 1 111 111 ALA N N 15 124.618 0.027 . 1 . . . . . 114 A N . 27830 1 853 . 1 . 1 112 112 GLU H H 1 7.712 0.003 . 1 . . . . . 115 E H . 27830 1 854 . 1 . 1 112 112 GLU HA H 1 4.617 0.003 . 1 . . . . . 115 E HA . 27830 1 855 . 1 . 1 112 112 GLU HB2 H 1 1.952 0.000 . 2 . . . . . 115 E HB2 . 27830 1 856 . 1 . 1 112 112 GLU HB3 H 1 2.406 0.000 . 2 . . . . . 115 E HB3 . 27830 1 857 . 1 . 1 112 112 GLU HG2 H 1 1.912 0.000 . 2 . . . . . 115 E HG2 . 27830 1 858 . 1 . 1 112 112 GLU HG3 H 1 2.086 0.000 . 2 . . . . . 115 E HG3 . 27830 1 859 . 1 . 1 112 112 GLU C C 13 176.281 0.000 . 1 . . . . . 115 E C . 27830 1 860 . 1 . 1 112 112 GLU CA C 13 53.950 0.092 . 1 . . . . . 115 E CA . 27830 1 861 . 1 . 1 112 112 GLU CB C 13 30.340 0.105 . 1 . . . . . 115 E CB . 27830 1 862 . 1 . 1 112 112 GLU CG C 13 34.635 0.011 . 1 . . . . . 115 E CG . 27830 1 863 . 1 . 1 112 112 GLU N N 15 121.656 0.026 . 1 . . . . . 115 E N . 27830 1 864 . 1 . 1 113 113 VAL H H 1 8.615 0.006 . 1 . . . . . 116 V H . 27830 1 865 . 1 . 1 113 113 VAL HA H 1 3.837 0.008 . 1 . . . . . 116 V HA . 27830 1 866 . 1 . 1 113 113 VAL HB H 1 1.896 0.009 . 1 . . . . . 116 V HB . 27830 1 867 . 1 . 1 113 113 VAL HG11 H 1 0.849 0.006 . 2 . . . . . 116 V MG1 . 27830 1 868 . 1 . 1 113 113 VAL HG12 H 1 0.849 0.006 . 2 . . . . . 116 V MG1 . 27830 1 869 . 1 . 1 113 113 VAL HG13 H 1 0.849 0.006 . 2 . . . . . 116 V MG1 . 27830 1 870 . 1 . 1 113 113 VAL HG21 H 1 1.087 0.007 . 2 . . . . . 116 V MG2 . 27830 1 871 . 1 . 1 113 113 VAL HG22 H 1 1.087 0.007 . 2 . . . . . 116 V MG2 . 27830 1 872 . 1 . 1 113 113 VAL HG23 H 1 1.087 0.007 . 2 . . . . . 116 V MG2 . 27830 1 873 . 1 . 1 113 113 VAL C C 13 177.266 0.000 . 1 . . . . . 116 V C . 27830 1 874 . 1 . 1 113 113 VAL CA C 13 65.181 0.099 . 1 . . . . . 116 V CA . 27830 1 875 . 1 . 1 113 113 VAL CB C 13 31.401 0.118 . 1 . . . . . 116 V CB . 27830 1 876 . 1 . 1 113 113 VAL CG1 C 13 22.168 0.119 . 2 . . . . . 116 V CG1 . 27830 1 877 . 1 . 1 113 113 VAL CG2 C 13 21.064 0.113 . 2 . . . . . 116 V CG2 . 27830 1 878 . 1 . 1 113 113 VAL N N 15 123.681 0.039 . 1 . . . . . 116 V N . 27830 1 879 . 1 . 1 114 114 GLY H H 1 9.862 0.009 . 1 . . . . . 117 G H . 27830 1 880 . 1 . 1 114 114 GLY HA2 H 1 4.372 0.010 . 2 . . . . . 117 G HA2 . 27830 1 881 . 1 . 1 114 114 GLY HA3 H 1 3.587 0.018 . 2 . . . . . 117 G HA3 . 27830 1 882 . 1 . 1 114 114 GLY C C 13 172.791 0.000 . 1 . . . . . 117 G C . 27830 1 883 . 1 . 1 114 114 GLY CA C 13 46.236 0.096 . 1 . . . . . 117 G CA . 27830 1 884 . 1 . 1 114 114 GLY N N 15 113.924 0.025 . 1 . . . . . 117 G N . 27830 1 885 . 1 . 1 115 115 SER H H 1 7.663 0.006 . 1 . . . . . 118 S H . 27830 1 886 . 1 . 1 115 115 SER HA H 1 5.105 0.010 . 1 . . . . . 118 S HA . 27830 1 887 . 1 . 1 115 115 SER HB2 H 1 3.789 0.000 . 2 . . . . . 118 S HB2 . 27830 1 888 . 1 . 1 115 115 SER HB3 H 1 4.524 0.000 . 2 . . . . . 118 S HB3 . 27830 1 889 . 1 . 1 115 115 SER C C 13 173.303 0.000 . 1 . . . . . 118 S C . 27830 1 890 . 1 . 1 115 115 SER CA C 13 58.327 0.063 . 1 . . . . . 118 S CA . 27830 1 891 . 1 . 1 115 115 SER CB C 13 64.530 0.151 . 1 . . . . . 118 S CB . 27830 1 892 . 1 . 1 115 115 SER N N 15 117.148 0.051 . 1 . . . . . 118 S N . 27830 1 893 . 1 . 1 116 116 TYR H H 1 9.171 0.012 . 1 . . . . . 119 Y H . 27830 1 894 . 1 . 1 116 116 TYR HA H 1 4.875 0.007 . 1 . . . . . 119 Y HA . 27830 1 895 . 1 . 1 116 116 TYR HB2 H 1 1.283 0.008 . 2 . . . . . 119 Y HB2 . 27830 1 896 . 1 . 1 116 116 TYR HB3 H 1 1.920 0.007 . 2 . . . . . 119 Y HB3 . 27830 1 897 . 1 . 1 116 116 TYR C C 13 174.706 0.000 . 1 . . . . . 119 Y C . 27830 1 898 . 1 . 1 116 116 TYR CA C 13 57.261 0.087 . 1 . . . . . 119 Y CA . 27830 1 899 . 1 . 1 116 116 TYR CB C 13 43.716 0.075 . 1 . . . . . 119 Y CB . 27830 1 900 . 1 . 1 116 116 TYR N N 15 122.365 0.035 . 1 . . . . . 119 Y N . 27830 1 901 . 1 . 1 117 117 CYS H H 1 7.122 0.025 . 1 . . . . . 120 C H . 27830 1 902 . 1 . 1 117 117 CYS HA H 1 4.363 0.000 . 1 . . . . . 120 C HA . 27830 1 903 . 1 . 1 117 117 CYS HB2 H 1 2.073 0.000 . 2 . . . . . 120 C HB2 . 27830 1 904 . 1 . 1 117 117 CYS HB3 H 1 2.642 0.000 . 2 . . . . . 120 C HB3 . 27830 1 905 . 1 . 1 117 117 CYS C C 13 174.200 0.000 . 1 . . . . . 120 C C . 27830 1 906 . 1 . 1 117 117 CYS CA C 13 55.321 0.080 . 1 . . . . . 120 C CA . 27830 1 907 . 1 . 1 117 117 CYS CB C 13 29.240 0.046 . 1 . . . . . 120 C CB . 27830 1 908 . 1 . 1 117 117 CYS N N 15 115.516 0.054 . 1 . . . . . 120 C N . 27830 1 909 . 1 . 1 118 118 PHE H H 1 9.378 0.007 . 1 . . . . . 121 F H . 27830 1 910 . 1 . 1 118 118 PHE HA H 1 5.513 0.004 . 1 . . . . . 121 F HA . 27830 1 911 . 1 . 1 118 118 PHE HB2 H 1 2.493 0.012 . 2 . . . . . 121 F HB2 . 27830 1 912 . 1 . 1 118 118 PHE HB3 H 1 2.734 0.010 . 2 . . . . . 121 F HB3 . 27830 1 913 . 1 . 1 118 118 PHE C C 13 174.740 0.000 . 1 . . . . . 121 F C . 27830 1 914 . 1 . 1 118 118 PHE CA C 13 55.753 0.052 . 1 . . . . . 121 F CA . 27830 1 915 . 1 . 1 118 118 PHE CB C 13 41.035 0.125 . 1 . . . . . 121 F CB . 27830 1 916 . 1 . 1 118 118 PHE N N 15 127.504 0.067 . 1 . . . . . 121 F N . 27830 1 917 . 1 . 1 119 119 GLY H H 1 9.487 0.006 . 1 . . . . . 122 G H . 27830 1 918 . 1 . 1 119 119 GLY HA2 H 1 5.413 0.000 . 2 . . . . . 122 G HA2 . 27830 1 919 . 1 . 1 119 119 GLY HA3 H 1 3.779 0.000 . 2 . . . . . 122 G HA3 . 27830 1 920 . 1 . 1 119 119 GLY C C 13 173.183 0.000 . 1 . . . . . 122 G C . 27830 1 921 . 1 . 1 119 119 GLY CA C 13 45.526 0.068 . 1 . . . . . 122 G CA . 27830 1 922 . 1 . 1 119 119 GLY N N 15 111.096 0.026 . 1 . . . . . 122 G N . 27830 1 923 . 1 . 1 120 120 ILE H H 1 9.859 0.006 . 1 . . . . . 123 I H . 27830 1 924 . 1 . 1 120 120 ILE HA H 1 4.567 0.005 . 1 . . . . . 123 I HA . 27830 1 925 . 1 . 1 120 120 ILE HB H 1 1.819 0.015 . 1 . . . . . 123 I HB . 27830 1 926 . 1 . 1 120 120 ILE HD11 H 1 0.623 0.008 . 1 . . . . . 123 I MD . 27830 1 927 . 1 . 1 120 120 ILE HD12 H 1 0.623 0.008 . 1 . . . . . 123 I MD . 27830 1 928 . 1 . 1 120 120 ILE HD13 H 1 0.623 0.008 . 1 . . . . . 123 I MD . 27830 1 929 . 1 . 1 120 120 ILE C C 13 174.497 0.000 . 1 . . . . . 123 I C . 27830 1 930 . 1 . 1 120 120 ILE CA C 13 60.979 0.074 . 1 . . . . . 123 I CA . 27830 1 931 . 1 . 1 120 120 ILE CB C 13 38.795 0.101 . 1 . . . . . 123 I CB . 27830 1 932 . 1 . 1 120 120 ILE CG1 C 13 28.359 0.120 . 1 . . . . . 123 I CG1 . 27830 1 933 . 1 . 1 120 120 ILE CG2 C 13 17.042 0.172 . 1 . . . . . 123 I CG2 . 27830 1 934 . 1 . 1 120 120 ILE CD1 C 13 14.971 0.095 . 1 . . . . . 123 I CD1 . 27830 1 935 . 1 . 1 120 120 ILE N N 15 128.514 0.040 . 1 . . . . . 123 I N . 27830 1 936 . 1 . 1 121 121 LEU H H 1 9.056 0.007 . 1 . . . . . 124 L H . 27830 1 937 . 1 . 1 121 121 LEU C C 13 177.506 0.000 . 1 . . . . . 124 L C . 27830 1 938 . 1 . 1 121 121 LEU CA C 13 53.773 0.231 . 1 . . . . . 124 L CA . 27830 1 939 . 1 . 1 121 121 LEU N N 15 128.772 0.017 . 1 . . . . . 124 L N . 27830 1 940 . 1 . 1 122 122 LEU H H 1 8.451 0.008 . 1 . . . . . 125 L H . 27830 1 941 . 1 . 1 122 122 LEU HA H 1 4.555 0.005 . 1 . . . . . 125 L HA . 27830 1 942 . 1 . 1 122 122 LEU HB2 H 1 1.575 0.003 . 2 . . . . . 125 L HB2 . 27830 1 943 . 1 . 1 122 122 LEU HB3 H 1 1.882 0.008 . 2 . . . . . 125 L HB3 . 27830 1 944 . 1 . 1 122 122 LEU C C 13 175.501 0.000 . 1 . . . . . 125 L C . 27830 1 945 . 1 . 1 122 122 LEU CA C 13 53.196 0.089 . 1 . . . . . 125 L CA . 27830 1 946 . 1 . 1 122 122 LEU CB C 13 38.793 0.106 . 1 . . . . . 125 L CB . 27830 1 947 . 1 . 1 122 122 LEU N N 15 125.080 0.095 . 1 . . . . . 125 L N . 27830 1 948 . 1 . 1 123 123 GLY H H 1 8.012 0.009 . 1 . . . . . 126 G H . 27830 1 949 . 1 . 1 123 123 GLY HA2 H 1 4.411 0.009 . 2 . . . . . 126 G HA2 . 27830 1 950 . 1 . 1 123 123 GLY HA3 H 1 3.947 0.008 . 2 . . . . . 126 G HA3 . 27830 1 951 . 1 . 1 123 123 GLY C C 13 172.840 0.000 . 1 . . . . . 126 G C . 27830 1 952 . 1 . 1 123 123 GLY CA C 13 45.376 0.071 . 1 . . . . . 126 G CA . 27830 1 953 . 1 . 1 123 123 GLY N N 15 109.765 0.069 . 1 . . . . . 126 G N . 27830 1 954 . 1 . 1 124 124 ASP H H 1 8.240 0.005 . 1 . . . . . 127 D H . 27830 1 955 . 1 . 1 124 124 ASP HA H 1 4.289 0.012 . 1 . . . . . 127 D HA . 27830 1 956 . 1 . 1 124 124 ASP HB2 H 1 2.487 0.007 . 2 . . . . . 127 D HB2 . 27830 1 957 . 1 . 1 124 124 ASP HB3 H 1 2.799 0.011 . 2 . . . . . 127 D HB3 . 27830 1 958 . 1 . 1 124 124 ASP C C 13 175.050 0.000 . 1 . . . . . 127 D C . 27830 1 959 . 1 . 1 124 124 ASP CA C 13 53.631 0.117 . 1 . . . . . 127 D CA . 27830 1 960 . 1 . 1 124 124 ASP CB C 13 40.770 0.093 . 1 . . . . . 127 D CB . 27830 1 961 . 1 . 1 124 124 ASP N N 15 116.548 0.035 . 1 . . . . . 127 D N . 27830 1 962 . 1 . 1 125 125 ARG H H 1 6.722 0.004 . 1 . . . . . 128 R H . 27830 1 963 . 1 . 1 125 125 ARG HA H 1 4.496 0.009 . 1 . . . . . 128 R HA . 27830 1 964 . 1 . 1 125 125 ARG HB2 H 1 1.508 0.014 . 2 . . . . . 128 R HB2 . 27830 1 965 . 1 . 1 125 125 ARG HB3 H 1 1.869 0.010 . 2 . . . . . 128 R HB3 . 27830 1 966 . 1 . 1 125 125 ARG HG2 H 1 1.637 0.021 . 2 . . . . . 128 R HG2 . 27830 1 967 . 1 . 1 125 125 ARG C C 13 173.895 0.000 . 1 . . . . . 128 R C . 27830 1 968 . 1 . 1 125 125 ARG CA C 13 54.948 0.105 . 1 . . . . . 128 R CA . 27830 1 969 . 1 . 1 125 125 ARG CB C 13 33.393 0.083 . 1 . . . . . 128 R CB . 27830 1 970 . 1 . 1 125 125 ARG CG C 13 26.829 0.142 . 1 . . . . . 128 R CG . 27830 1 971 . 1 . 1 125 125 ARG CD C 13 43.500 0.000 . 1 . . . . . 128 R CD . 27830 1 972 . 1 . 1 125 125 ARG N N 15 117.954 0.023 . 1 . . . . . 128 R N . 27830 1 973 . 1 . 1 126 126 LEU H H 1 7.703 0.006 . 1 . . . . . 129 L H . 27830 1 974 . 1 . 1 126 126 LEU HA H 1 4.333 0.003 . 1 . . . . . 129 L HA . 27830 1 975 . 1 . 1 126 126 LEU HB2 H 1 1.595 0.005 . 2 . . . . . 129 L HB2 . 27830 1 976 . 1 . 1 126 126 LEU CA C 13 56.152 0.099 . 1 . . . . . 129 L CA . 27830 1 977 . 1 . 1 126 126 LEU CB C 13 45.432 0.088 . 1 . . . . . 129 L CB . 27830 1 978 . 1 . 1 126 126 LEU N N 15 125.494 0.037 . 1 . . . . . 129 L N . 27830 1 stop_ save_