data_27838 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27838 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignment of the cyclase IdmH from the indanomycin NRPS/PKS from Streptomyces antibioticus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-19 _Entry.Accession_date 2019-03-19 _Entry.Last_release_date 2019-03-19 _Entry.Original_release_date 2019-03-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'Backbone chemical shift assignment of the cyclase IdmH' _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 Arnout Kalverda . P. . . 27838 2 Ieva Drulyte . . . . 27838 3 Alan Berry . . . . 27838 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Leeds' . 27838 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27838 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 408 27838 '15N chemical shifts' 125 27838 '1H chemical shifts' 125 27838 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-07-21 . original BMRB . 27838 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HNL 'Crystal structure of Selenomethionine containing truncated (99-107) IdmH' 27838 PDB 6HNM 'Crystal structure of Wild-type truncated (99-107) IdmH' 27838 PDB 6HNN 'Crystal structure of full length wild-type IdmH' 27838 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27838 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31709067 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Crystal structure of the putative cyclase IdmH from the indanomycin nonribosomal peptide synthase/polyketide synthase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev IUCrJ _Citation.Journal_name_full IUCrJ _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2052-2525 _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 1120 _Citation.Page_last 1133 _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 Ieva Drulyte I. . . . 27838 1 2 Jana Obajdin J. . . . 27838 1 3 Chi Trinh C. H. . . 27838 1 4 Arnout Kalverda A. P. . . 27838 1 5 Marc 'van der Kamp' M. W. . . 27838 1 6 Glyn Hemsworth G. R. . . 27838 1 7 Alan Berry A. . . . 27838 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27838 1 'QM/MM reaction modelling' 27838 1 'Streptomyces antibioticus' 27838 1 antibiotics 27838 1 'backbone assignment' 27838 1 'crystal structure' 27838 1 cycloaddition 27838 1 'polyketide biosynthesis' 27838 1 'protein crystallography' 27838 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27838 _Assembly.ID 1 _Assembly.Name 'IdmH homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 Homodimer _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 'IdmH 1' 1 $IdmH A . yes native no no 1 . 'homodimer, symmetric, single set of chemical shifts' 27838 1 2 'IdmH 2' 1 $IdmH B . no native no no 1 . homodimer 27838 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6HNL . . 'X-ray crystallography' 2.2 'Crystal strcuture of slenomethionine containing truncated (99-107) IdmH' . 27838 1 yes PDB 6HNM . . 'X-ray crystallography' 2.0 'crystal structure of wil-type truncated (99-107) IdmH' . 27838 1 yes PDB 6HNN . . 'X-ray crystallography' 2.7 'crystal structure of wild-type IdmH' . 27838 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IdmH _Entity.Sf_category entity _Entity.Sf_framecode IdmH _Entity.Entry_ID 27838 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IdmH _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 ; GSSHHHHHHSSGLVPRGSHM AHQPSDTIAGLYEAFNSGDL ETLRELIAPDAVIHLPGTAG DAEHPPGTPRDREGWLGVWQ FTQAFFPDMTATVQDIVQTG DLVATRCVARGTHSIEFMGV PPTGRPFEMTMLNMSRVRDG RIVEHWTISDNVTMLAQLGV KASL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-19 are a his tag' _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 164 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP ACN69984.1 . IdmH . . . . . . . . . . . . . . 27838 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Diels-Alderase 27838 1 'Indane cyclase' 27838 1 'Indanomycin biosynthesis' 27838 1 'putative cyclase' 27838 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -15 GLY . 27838 1 2 -14 SER . 27838 1 3 -13 SER . 27838 1 4 -12 HIS . 27838 1 5 -11 HIS . 27838 1 6 -10 HIS . 27838 1 7 -9 HIS . 27838 1 8 -8 HIS . 27838 1 9 -7 HIS . 27838 1 10 -6 SER . 27838 1 11 -5 SER . 27838 1 12 -4 GLY . 27838 1 13 -3 LEU . 27838 1 14 -2 VAL . 27838 1 15 -1 PRO . 27838 1 16 0 ARG . 27838 1 17 1 GLY . 27838 1 18 2 SER . 27838 1 19 3 HIS . 27838 1 20 4 MET . 27838 1 21 5 ALA . 27838 1 22 6 HIS . 27838 1 23 7 GLN . 27838 1 24 8 PRO . 27838 1 25 9 SER . 27838 1 26 10 ASP . 27838 1 27 11 THR . 27838 1 28 12 ILE . 27838 1 29 13 ALA . 27838 1 30 14 GLY . 27838 1 31 15 LEU . 27838 1 32 16 TYR . 27838 1 33 17 GLU . 27838 1 34 18 ALA . 27838 1 35 19 PHE . 27838 1 36 20 ASN . 27838 1 37 21 SER . 27838 1 38 22 GLY . 27838 1 39 23 ASP . 27838 1 40 24 LEU . 27838 1 41 25 GLU . 27838 1 42 26 THR . 27838 1 43 27 LEU . 27838 1 44 28 ARG . 27838 1 45 29 GLU . 27838 1 46 30 LEU . 27838 1 47 31 ILE . 27838 1 48 32 ALA . 27838 1 49 33 PRO . 27838 1 50 34 ASP . 27838 1 51 35 ALA . 27838 1 52 36 VAL . 27838 1 53 37 ILE . 27838 1 54 38 HIS . 27838 1 55 39 LEU . 27838 1 56 40 PRO . 27838 1 57 41 GLY . 27838 1 58 42 THR . 27838 1 59 43 ALA . 27838 1 60 44 GLY . 27838 1 61 45 ASP . 27838 1 62 46 ALA . 27838 1 63 47 GLU . 27838 1 64 48 HIS . 27838 1 65 49 PRO . 27838 1 66 50 PRO . 27838 1 67 51 GLY . 27838 1 68 52 THR . 27838 1 69 53 PRO . 27838 1 70 54 ARG . 27838 1 71 55 ASP . 27838 1 72 56 ARG . 27838 1 73 57 GLU . 27838 1 74 58 GLY . 27838 1 75 59 TRP . 27838 1 76 60 LEU . 27838 1 77 61 GLY . 27838 1 78 62 VAL . 27838 1 79 63 TRP . 27838 1 80 64 GLN . 27838 1 81 65 PHE . 27838 1 82 66 THR . 27838 1 83 67 GLN . 27838 1 84 68 ALA . 27838 1 85 69 PHE . 27838 1 86 70 PHE . 27838 1 87 71 PRO . 27838 1 88 72 ASP . 27838 1 89 73 MET . 27838 1 90 74 THR . 27838 1 91 75 ALA . 27838 1 92 76 THR . 27838 1 93 77 VAL . 27838 1 94 78 GLN . 27838 1 95 79 ASP . 27838 1 96 80 ILE . 27838 1 97 81 VAL . 27838 1 98 82 GLN . 27838 1 99 83 THR . 27838 1 100 84 GLY . 27838 1 101 85 ASP . 27838 1 102 86 LEU . 27838 1 103 87 VAL . 27838 1 104 88 ALA . 27838 1 105 89 THR . 27838 1 106 90 ARG . 27838 1 107 91 CYS . 27838 1 108 92 VAL . 27838 1 109 93 ALA . 27838 1 110 94 ARG . 27838 1 111 95 GLY . 27838 1 112 96 THR . 27838 1 113 97 HIS . 27838 1 114 98 SER . 27838 1 115 99 ILE . 27838 1 116 100 GLU . 27838 1 117 101 PHE . 27838 1 118 102 MET . 27838 1 119 103 GLY . 27838 1 120 104 VAL . 27838 1 121 105 PRO . 27838 1 122 106 PRO . 27838 1 123 107 THR . 27838 1 124 108 GLY . 27838 1 125 109 ARG . 27838 1 126 110 PRO . 27838 1 127 111 PHE . 27838 1 128 112 GLU . 27838 1 129 113 MET . 27838 1 130 114 THR . 27838 1 131 115 MET . 27838 1 132 116 LEU . 27838 1 133 117 ASN . 27838 1 134 118 MET . 27838 1 135 119 SER . 27838 1 136 120 ARG . 27838 1 137 121 VAL . 27838 1 138 122 ARG . 27838 1 139 123 ASP . 27838 1 140 124 GLY . 27838 1 141 125 ARG . 27838 1 142 126 ILE . 27838 1 143 127 VAL . 27838 1 144 128 GLU . 27838 1 145 129 HIS . 27838 1 146 130 TRP . 27838 1 147 131 THR . 27838 1 148 132 ILE . 27838 1 149 133 SER . 27838 1 150 134 ASP . 27838 1 151 135 ASN . 27838 1 152 136 VAL . 27838 1 153 137 THR . 27838 1 154 138 MET . 27838 1 155 139 LEU . 27838 1 156 140 ALA . 27838 1 157 141 GLN . 27838 1 158 142 LEU . 27838 1 159 143 GLY . 27838 1 160 144 VAL . 27838 1 161 145 LYS . 27838 1 162 146 ALA . 27838 1 163 147 SER . 27838 1 164 148 LEU . 27838 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 27838 1 . SER 2 2 27838 1 . SER 3 3 27838 1 . HIS 4 4 27838 1 . HIS 5 5 27838 1 . HIS 6 6 27838 1 . HIS 7 7 27838 1 . HIS 8 8 27838 1 . HIS 9 9 27838 1 . SER 10 10 27838 1 . SER 11 11 27838 1 . GLY 12 12 27838 1 . LEU 13 13 27838 1 . VAL 14 14 27838 1 . PRO 15 15 27838 1 . ARG 16 16 27838 1 . GLY 17 17 27838 1 . SER 18 18 27838 1 . HIS 19 19 27838 1 . MET 20 20 27838 1 . ALA 21 21 27838 1 . HIS 22 22 27838 1 . GLN 23 23 27838 1 . PRO 24 24 27838 1 . SER 25 25 27838 1 . ASP 26 26 27838 1 . THR 27 27 27838 1 . ILE 28 28 27838 1 . ALA 29 29 27838 1 . GLY 30 30 27838 1 . LEU 31 31 27838 1 . TYR 32 32 27838 1 . GLU 33 33 27838 1 . ALA 34 34 27838 1 . PHE 35 35 27838 1 . ASN 36 36 27838 1 . SER 37 37 27838 1 . GLY 38 38 27838 1 . ASP 39 39 27838 1 . LEU 40 40 27838 1 . GLU 41 41 27838 1 . THR 42 42 27838 1 . LEU 43 43 27838 1 . ARG 44 44 27838 1 . GLU 45 45 27838 1 . LEU 46 46 27838 1 . ILE 47 47 27838 1 . ALA 48 48 27838 1 . PRO 49 49 27838 1 . ASP 50 50 27838 1 . ALA 51 51 27838 1 . VAL 52 52 27838 1 . ILE 53 53 27838 1 . HIS 54 54 27838 1 . LEU 55 55 27838 1 . PRO 56 56 27838 1 . GLY 57 57 27838 1 . THR 58 58 27838 1 . ALA 59 59 27838 1 . GLY 60 60 27838 1 . ASP 61 61 27838 1 . ALA 62 62 27838 1 . GLU 63 63 27838 1 . HIS 64 64 27838 1 . PRO 65 65 27838 1 . PRO 66 66 27838 1 . GLY 67 67 27838 1 . THR 68 68 27838 1 . PRO 69 69 27838 1 . ARG 70 70 27838 1 . ASP 71 71 27838 1 . ARG 72 72 27838 1 . GLU 73 73 27838 1 . GLY 74 74 27838 1 . TRP 75 75 27838 1 . LEU 76 76 27838 1 . GLY 77 77 27838 1 . VAL 78 78 27838 1 . TRP 79 79 27838 1 . GLN 80 80 27838 1 . PHE 81 81 27838 1 . THR 82 82 27838 1 . GLN 83 83 27838 1 . ALA 84 84 27838 1 . PHE 85 85 27838 1 . PHE 86 86 27838 1 . PRO 87 87 27838 1 . ASP 88 88 27838 1 . MET 89 89 27838 1 . THR 90 90 27838 1 . ALA 91 91 27838 1 . THR 92 92 27838 1 . VAL 93 93 27838 1 . GLN 94 94 27838 1 . ASP 95 95 27838 1 . ILE 96 96 27838 1 . VAL 97 97 27838 1 . GLN 98 98 27838 1 . THR 99 99 27838 1 . GLY 100 100 27838 1 . ASP 101 101 27838 1 . LEU 102 102 27838 1 . VAL 103 103 27838 1 . ALA 104 104 27838 1 . THR 105 105 27838 1 . ARG 106 106 27838 1 . CYS 107 107 27838 1 . VAL 108 108 27838 1 . ALA 109 109 27838 1 . ARG 110 110 27838 1 . GLY 111 111 27838 1 . THR 112 112 27838 1 . HIS 113 113 27838 1 . SER 114 114 27838 1 . ILE 115 115 27838 1 . GLU 116 116 27838 1 . PHE 117 117 27838 1 . MET 118 118 27838 1 . GLY 119 119 27838 1 . VAL 120 120 27838 1 . PRO 121 121 27838 1 . PRO 122 122 27838 1 . THR 123 123 27838 1 . GLY 124 124 27838 1 . ARG 125 125 27838 1 . PRO 126 126 27838 1 . PHE 127 127 27838 1 . GLU 128 128 27838 1 . MET 129 129 27838 1 . THR 130 130 27838 1 . MET 131 131 27838 1 . LEU 132 132 27838 1 . ASN 133 133 27838 1 . MET 134 134 27838 1 . SER 135 135 27838 1 . ARG 136 136 27838 1 . VAL 137 137 27838 1 . ARG 138 138 27838 1 . ASP 139 139 27838 1 . GLY 140 140 27838 1 . ARG 141 141 27838 1 . ILE 142 142 27838 1 . VAL 143 143 27838 1 . GLU 144 144 27838 1 . HIS 145 145 27838 1 . TRP 146 146 27838 1 . THR 147 147 27838 1 . ILE 148 148 27838 1 . SER 149 149 27838 1 . ASP 150 150 27838 1 . ASN 151 151 27838 1 . VAL 152 152 27838 1 . THR 153 153 27838 1 . MET 154 154 27838 1 . LEU 155 155 27838 1 . ALA 156 156 27838 1 . GLN 157 157 27838 1 . LEU 158 158 27838 1 . GLY 159 159 27838 1 . VAL 160 160 27838 1 . LYS 161 161 27838 1 . ALA 162 162 27838 1 . SER 163 163 27838 1 . LEU 164 164 27838 1 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 27838 _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 $IdmH . 1890 organism . 'Streptomyces antibioticus' 'Streptomyces antibioticus' . . Bacteria . Streptomyces antibioticus 'NRRL 8167' . . . . . . . . . . ACN69984.1 . 27838 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 27838 _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 $IdmH . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET28(a)+ . . . 27838 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27838 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Triple labelled IdmH in 20 mM Tris, pH 7.3' _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 IdmH '[U-13C; U-15N; U-2H]' . . 1 $IdmH . . 0.8 . . mM . . . . 27838 1 2 'TRIS pH 7.3' 'natural abundance' . . . . . . 20 . . mM . . . . 27838 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27838 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27838 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02% . . w/v . . . . 27838 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 27838 _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' 70 . mM 27838 1 pH 7.3 . pH 27838 1 pressure 1 . atm 27838 1 temperature 298 . K 27838 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27838 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2 and 3.5pl6' _Software.DOI . _Software.Details 'NMR spectrometer host software' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27838 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 27838 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27838 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 8.9 _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' . . 27838 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 27838 2 stop_ save_ save_MDDNMR _Software.Sf_category software _Software.Sf_framecode MDDNMR _Software.Entry_ID 27838 _Software.ID 3 _Software.Type . _Software.Name MDDNMR _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(MDDNMR) Orekhov, Jaravine, Mayzel and Kazimierczuk' 'Swedish NMR Centre, University of Gothenburg, Sweden' . 27838 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 27838 3 stop_ save_ save_CcpNmr_analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_analysis _Software.Entry_ID 27838 _Software.ID 4 _Software.Type . _Software.Name CcpNmr_analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27838 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27838 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_750 _NMR_spectrometer.Entry_ID 27838 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_950 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_950 _NMR_spectrometer.Entry_ID 27838 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 27838 _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_750 Bruker 'Avance III HD' . 750 . . . 27838 1 2 spectrometer_950 Bruker 'Avance III HD' . 950 . . . 27838 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 27838 _Experiment_list.ID 1 _Experiment_list.Details 'All 3D experiments are Best -TROSY versions recorded with NUS' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . . 27838 1 2 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . . 27838 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . . 27838 1 4 '3D HN(CA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . . 27838 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . . 27838 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_950 . . . . . . . . . . . . . . . . . 27838 1 7 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_750 . . . . . . . . . . . . . . . . . 27838 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 27838 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27838 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27838 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27838 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 27838 _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 'TROSY offset: all 15N, and amide protons.' _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 '3D HNCA' . . . 27838 1 3 '3D HNCO' . . . 27838 1 4 '3D HN(CA)CB' . . . 27838 1 7 '2D 1H-15N TROSY' . . . 27838 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 12 12 GLY C C 13 174.038 0.000 . 1 . . . . . -4 GLY C . 27838 1 2 . 1 . 1 12 12 GLY CA C 13 45.329 0.000 . 1 . . . . . -4 GLY CA . 27838 1 3 . 1 . 1 13 13 LEU H H 1 7.896 0.001 . 1 . . . . . -3 LEU H . 27838 1 4 . 1 . 1 13 13 LEU C C 13 177.292 0.000 . 1 . . . . . -3 LEU C . 27838 1 5 . 1 . 1 13 13 LEU CA C 13 55.199 0.000 . 1 . . . . . -3 LEU CA . 27838 1 6 . 1 . 1 13 13 LEU CB C 13 41.840 0.000 . 1 . . . . . -3 LEU CB . 27838 1 7 . 1 . 1 13 13 LEU N N 15 121.863 0.006 . 1 . . . . . -3 LEU N . 27838 1 8 . 1 . 1 14 14 VAL H H 1 7.916 0.001 . 1 . . . . . -2 VAL H . 27838 1 9 . 1 . 1 14 14 VAL C C 13 174.594 0.000 . 1 . . . . . -2 VAL C . 27838 1 10 . 1 . 1 14 14 VAL CA C 13 59.805 0.000 . 1 . . . . . -2 VAL CA . 27838 1 11 . 1 . 1 14 14 VAL CB C 13 32.306 0.000 . 1 . . . . . -2 VAL CB . 27838 1 12 . 1 . 1 14 14 VAL N N 15 122.624 0.007 . 1 . . . . . -2 VAL N . 27838 1 13 . 1 . 1 15 15 PRO C C 13 177.094 0.000 . 1 . . . . . -1 PRO C . 27838 1 14 . 1 . 1 15 15 PRO CA C 13 63.137 0.000 . 1 . . . . . -1 PRO CA . 27838 1 15 . 1 . 1 15 15 PRO CB C 13 31.702 0.000 . 1 . . . . . -1 PRO CB . 27838 1 16 . 1 . 1 16 16 ARG H H 1 8.318 0.001 . 1 . . . . . 0 ARG H . 27838 1 17 . 1 . 1 16 16 ARG CA C 13 56.416 0.000 . 1 . . . . . 0 ARG CA . 27838 1 18 . 1 . 1 16 16 ARG CB C 13 30.390 0.000 . 1 . . . . . 0 ARG CB . 27838 1 19 . 1 . 1 16 16 ARG N N 15 122.190 0.019 . 1 . . . . . 0 ARG N . 27838 1 20 . 1 . 1 17 17 GLY H H 1 8.337 0.001 . 1 . . . . . 1 GLY H . 27838 1 21 . 1 . 1 17 17 GLY CA C 13 45.378 0.000 . 1 . . . . . 1 GLY CA . 27838 1 22 . 1 . 1 17 17 GLY N N 15 110.564 0.000 . 1 . . . . . 1 GLY N . 27838 1 23 . 1 . 1 19 19 HIS C C 13 175.477 0.000 . 1 . . . . . 3 HIS C . 27838 1 24 . 1 . 1 19 19 HIS CA C 13 56.693 0.000 . 1 . . . . . 3 HIS CA . 27838 1 25 . 1 . 1 19 19 HIS CB C 13 30.373 0.000 . 1 . . . . . 3 HIS CB . 27838 1 26 . 1 . 1 20 20 MET H H 1 7.927 0.004 . 1 . . . . . 4 MET H . 27838 1 27 . 1 . 1 20 20 MET C C 13 175.650 0.000 . 1 . . . . . 4 MET C . 27838 1 28 . 1 . 1 20 20 MET CA C 13 55.396 0.025 . 1 . . . . . 4 MET CA . 27838 1 29 . 1 . 1 20 20 MET CB C 13 32.652 0.000 . 1 . . . . . 4 MET CB . 27838 1 30 . 1 . 1 20 20 MET N N 15 121.513 0.035 . 1 . . . . . 4 MET N . 27838 1 31 . 1 . 1 21 21 ALA H H 1 8.065 0.001 . 1 . . . . . 5 ALA H . 27838 1 32 . 1 . 1 21 21 ALA C C 13 177.430 0.000 . 1 . . . . . 5 ALA C . 27838 1 33 . 1 . 1 21 21 ALA CA C 13 52.318 0.000 . 1 . . . . . 5 ALA CA . 27838 1 34 . 1 . 1 21 21 ALA CB C 13 18.915 0.000 . 1 . . . . . 5 ALA CB . 27838 1 35 . 1 . 1 21 21 ALA N N 15 124.984 0.008 . 1 . . . . . 5 ALA N . 27838 1 36 . 1 . 1 22 22 HIS H H 1 8.133 0.000 . 1 . . . . . 6 HIS H . 27838 1 37 . 1 . 1 22 22 HIS C C 13 175.809 0.000 . 1 . . . . . 6 HIS C . 27838 1 38 . 1 . 1 22 22 HIS CA C 13 56.369 0.000 . 1 . . . . . 6 HIS CA . 27838 1 39 . 1 . 1 22 22 HIS CB C 13 30.842 0.000 . 1 . . . . . 6 HIS CB . 27838 1 40 . 1 . 1 22 22 HIS N N 15 119.591 0.013 . 1 . . . . . 6 HIS N . 27838 1 41 . 1 . 1 23 23 GLN H H 1 8.719 0.001 . 1 . . . . . 7 GLN H . 27838 1 42 . 1 . 1 23 23 GLN CA C 13 54.233 0.000 . 1 . . . . . 7 GLN CA . 27838 1 43 . 1 . 1 23 23 GLN CB C 13 28.635 0.000 . 1 . . . . . 7 GLN CB . 27838 1 44 . 1 . 1 23 23 GLN N N 15 122.812 0.009 . 1 . . . . . 7 GLN N . 27838 1 45 . 1 . 1 24 24 PRO C C 13 178.017 0.000 . 1 . . . . . 8 PRO C . 27838 1 46 . 1 . 1 24 24 PRO CA C 13 66.565 0.000 . 1 . . . . . 8 PRO CA . 27838 1 47 . 1 . 1 24 24 PRO CB C 13 31.660 0.000 . 1 . . . . . 8 PRO CB . 27838 1 48 . 1 . 1 25 25 SER H H 1 8.229 0.002 . 1 . . . . . 9 SER H . 27838 1 49 . 1 . 1 25 25 SER C C 13 176.279 0.000 . 1 . . . . . 9 SER C . 27838 1 50 . 1 . 1 25 25 SER CA C 13 62.134 0.000 . 1 . . . . . 9 SER CA . 27838 1 51 . 1 . 1 25 25 SER CB C 13 62.340 0.000 . 1 . . . . . 9 SER CB . 27838 1 52 . 1 . 1 25 25 SER N N 15 110.829 0.009 . 1 . . . . . 9 SER N . 27838 1 53 . 1 . 1 26 26 ASP H H 1 7.601 0.002 . 1 . . . . . 10 ASP H . 27838 1 54 . 1 . 1 26 26 ASP C C 13 179.662 0.000 . 1 . . . . . 10 ASP C . 27838 1 55 . 1 . 1 26 26 ASP CA C 13 57.496 0.000 . 1 . . . . . 10 ASP CA . 27838 1 56 . 1 . 1 26 26 ASP CB C 13 40.578 0.000 . 1 . . . . . 10 ASP CB . 27838 1 57 . 1 . 1 26 26 ASP N N 15 123.047 0.006 . 1 . . . . . 10 ASP N . 27838 1 58 . 1 . 1 27 27 THR H H 1 7.656 0.001 . 1 . . . . . 11 THR H . 27838 1 59 . 1 . 1 27 27 THR C C 13 175.242 0.000 . 1 . . . . . 11 THR C . 27838 1 60 . 1 . 1 27 27 THR CA C 13 67.059 0.000 . 1 . . . . . 11 THR CA . 27838 1 61 . 1 . 1 27 27 THR CB C 13 68.632 0.000 . 1 . . . . . 11 THR CB . 27838 1 62 . 1 . 1 27 27 THR N N 15 119.960 0.023 . 1 . . . . . 11 THR N . 27838 1 63 . 1 . 1 28 28 ILE H H 1 7.365 0.002 . 1 . . . . . 12 ILE H . 27838 1 64 . 1 . 1 28 28 ILE C C 13 177.294 0.000 . 1 . . . . . 12 ILE C . 27838 1 65 . 1 . 1 28 28 ILE CA C 13 61.510 0.000 . 1 . . . . . 12 ILE CA . 27838 1 66 . 1 . 1 28 28 ILE CB C 13 35.644 0.000 . 1 . . . . . 12 ILE CB . 27838 1 67 . 1 . 1 28 28 ILE N N 15 120.062 0.008 . 1 . . . . . 12 ILE N . 27838 1 68 . 1 . 1 29 29 ALA H H 1 7.985 0.002 . 1 . . . . . 13 ALA H . 27838 1 69 . 1 . 1 29 29 ALA C C 13 181.595 0.000 . 1 . . . . . 13 ALA C . 27838 1 70 . 1 . 1 29 29 ALA CA C 13 55.663 0.000 . 1 . . . . . 13 ALA CA . 27838 1 71 . 1 . 1 29 29 ALA CB C 13 17.609 0.000 . 1 . . . . . 13 ALA CB . 27838 1 72 . 1 . 1 29 29 ALA N N 15 123.198 0.030 . 1 . . . . . 13 ALA N . 27838 1 73 . 1 . 1 30 30 GLY H H 1 7.870 0.002 . 1 . . . . . 14 GLY H . 27838 1 74 . 1 . 1 30 30 GLY C C 13 175.789 0.000 . 1 . . . . . 14 GLY C . 27838 1 75 . 1 . 1 30 30 GLY CA C 13 46.506 0.000 . 1 . . . . . 14 GLY CA . 27838 1 76 . 1 . 1 30 30 GLY N N 15 105.096 0.010 . 1 . . . . . 14 GLY N . 27838 1 77 . 1 . 1 31 31 LEU H H 1 7.825 0.003 . 1 . . . . . 15 LEU H . 27838 1 78 . 1 . 1 31 31 LEU C C 13 177.583 0.002 . 1 . . . . . 15 LEU C . 27838 1 79 . 1 . 1 31 31 LEU CA C 13 58.150 0.041 . 1 . . . . . 15 LEU CA . 27838 1 80 . 1 . 1 31 31 LEU CB C 13 41.430 0.000 . 1 . . . . . 15 LEU CB . 27838 1 81 . 1 . 1 31 31 LEU N N 15 125.584 0.032 . 1 . . . . . 15 LEU N . 27838 1 82 . 1 . 1 32 32 TYR H H 1 7.164 0.004 . 1 . . . . . 16 TYR H . 27838 1 83 . 1 . 1 32 32 TYR C C 13 178.174 0.001 . 1 . . . . . 16 TYR C . 27838 1 84 . 1 . 1 32 32 TYR CA C 13 64.716 0.000 . 1 . . . . . 16 TYR CA . 27838 1 85 . 1 . 1 32 32 TYR CB C 13 36.931 0.000 . 1 . . . . . 16 TYR CB . 27838 1 86 . 1 . 1 32 32 TYR N N 15 114.802 0.037 . 1 . . . . . 16 TYR N . 27838 1 87 . 1 . 1 33 33 GLU H H 1 7.564 0.000 . 1 . . . . . 17 GLU H . 27838 1 88 . 1 . 1 33 33 GLU C C 13 179.110 0.000 . 1 . . . . . 17 GLU C . 27838 1 89 . 1 . 1 33 33 GLU CA C 13 59.677 0.000 . 1 . . . . . 17 GLU CA . 27838 1 90 . 1 . 1 33 33 GLU CB C 13 29.094 0.000 . 1 . . . . . 17 GLU CB . 27838 1 91 . 1 . 1 33 33 GLU N N 15 119.582 0.011 . 1 . . . . . 17 GLU N . 27838 1 92 . 1 . 1 34 34 ALA H H 1 7.856 0.002 . 1 . . . . . 18 ALA H . 27838 1 93 . 1 . 1 34 34 ALA C C 13 180.629 0.000 . 1 . . . . . 18 ALA C . 27838 1 94 . 1 . 1 34 34 ALA CA C 13 54.987 0.000 . 1 . . . . . 18 ALA CA . 27838 1 95 . 1 . 1 34 34 ALA CB C 13 16.238 0.000 . 1 . . . . . 18 ALA CB . 27838 1 96 . 1 . 1 34 34 ALA N N 15 123.086 0.004 . 1 . . . . . 18 ALA N . 27838 1 97 . 1 . 1 35 35 PHE C C 13 179.725 0.006 . 1 . . . . . 19 PHE C . 27838 1 98 . 1 . 1 35 35 PHE CA C 13 61.703 0.000 . 1 . . . . . 19 PHE CA . 27838 1 99 . 1 . 1 35 35 PHE CB C 13 38.043 0.000 . 1 . . . . . 19 PHE CB . 27838 1 100 . 1 . 1 36 36 ASN H H 1 8.158 0.006 . 1 . . . . . 20 ASN H . 27838 1 101 . 1 . 1 36 36 ASN C C 13 177.358 0.000 . 1 . . . . . 20 ASN C . 27838 1 102 . 1 . 1 36 36 ASN CA C 13 55.806 0.000 . 1 . . . . . 20 ASN CA . 27838 1 103 . 1 . 1 36 36 ASN CB C 13 37.368 0.000 . 1 . . . . . 20 ASN CB . 27838 1 104 . 1 . 1 36 36 ASN N N 15 118.233 0.011 . 1 . . . . . 20 ASN N . 27838 1 105 . 1 . 1 37 37 SER H H 1 7.886 0.000 . 1 . . . . . 21 SER H . 27838 1 106 . 1 . 1 37 37 SER C C 13 175.287 0.000 . 1 . . . . . 21 SER C . 27838 1 107 . 1 . 1 37 37 SER CA C 13 58.507 0.000 . 1 . . . . . 21 SER CA . 27838 1 108 . 1 . 1 37 37 SER CB C 13 64.666 0.000 . 1 . . . . . 21 SER CB . 27838 1 109 . 1 . 1 37 37 SER N N 15 113.209 0.003 . 1 . . . . . 21 SER N . 27838 1 110 . 1 . 1 38 38 GLY H H 1 7.970 0.001 . 1 . . . . . 22 GLY H . 27838 1 111 . 1 . 1 38 38 GLY C C 13 174.567 0.000 . 1 . . . . . 22 GLY C . 27838 1 112 . 1 . 1 38 38 GLY CA C 13 46.959 0.000 . 1 . . . . . 22 GLY CA . 27838 1 113 . 1 . 1 38 38 GLY N N 15 113.720 0.004 . 1 . . . . . 22 GLY N . 27838 1 114 . 1 . 1 39 39 ASP H H 1 8.074 0.000 . 1 . . . . . 23 ASP H . 27838 1 115 . 1 . 1 39 39 ASP C C 13 175.245 0.000 . 1 . . . . . 23 ASP C . 27838 1 116 . 1 . 1 39 39 ASP CA C 13 52.314 0.000 . 1 . . . . . 23 ASP CA . 27838 1 117 . 1 . 1 39 39 ASP CB C 13 39.222 0.000 . 1 . . . . . 23 ASP CB . 27838 1 118 . 1 . 1 39 39 ASP N N 15 119.523 0.017 . 1 . . . . . 23 ASP N . 27838 1 119 . 1 . 1 40 40 LEU H H 1 7.770 0.001 . 1 . . . . . 24 LEU H . 27838 1 120 . 1 . 1 40 40 LEU C C 13 178.522 0.000 . 1 . . . . . 24 LEU C . 27838 1 121 . 1 . 1 40 40 LEU CA C 13 57.680 0.000 . 1 . . . . . 24 LEU CA . 27838 1 122 . 1 . 1 40 40 LEU CB C 13 41.397 0.000 . 1 . . . . . 24 LEU CB . 27838 1 123 . 1 . 1 40 40 LEU N N 15 125.858 0.003 . 1 . . . . . 24 LEU N . 27838 1 124 . 1 . 1 41 41 GLU H H 1 7.988 0.001 . 1 . . . . . 25 GLU H . 27838 1 125 . 1 . 1 41 41 GLU C C 13 180.083 0.011 . 1 . . . . . 25 GLU C . 27838 1 126 . 1 . 1 41 41 GLU CA C 13 59.660 0.000 . 1 . . . . . 25 GLU CA . 27838 1 127 . 1 . 1 41 41 GLU CB C 13 28.570 0.000 . 1 . . . . . 25 GLU CB . 27838 1 128 . 1 . 1 41 41 GLU N N 15 117.653 0.007 . 1 . . . . . 25 GLU N . 27838 1 129 . 1 . 1 42 42 THR H H 1 7.332 0.002 . 1 . . . . . 26 THR H . 27838 1 130 . 1 . 1 42 42 THR C C 13 176.718 0.000 . 1 . . . . . 26 THR C . 27838 1 131 . 1 . 1 42 42 THR CA C 13 66.444 0.000 . 1 . . . . . 26 THR CA . 27838 1 132 . 1 . 1 42 42 THR CB C 13 66.937 0.000 . 1 . . . . . 26 THR CB . 27838 1 133 . 1 . 1 42 42 THR N N 15 118.491 0.019 . 1 . . . . . 26 THR N . 27838 1 134 . 1 . 1 43 43 LEU H H 1 7.522 0.001 . 1 . . . . . 27 LEU H . 27838 1 135 . 1 . 1 43 43 LEU C C 13 178.089 0.000 . 1 . . . . . 27 LEU C . 27838 1 136 . 1 . 1 43 43 LEU CA C 13 58.790 0.000 . 1 . . . . . 27 LEU CA . 27838 1 137 . 1 . 1 43 43 LEU CB C 13 40.568 0.000 . 1 . . . . . 27 LEU CB . 27838 1 138 . 1 . 1 43 43 LEU N N 15 121.950 0.009 . 1 . . . . . 27 LEU N . 27838 1 139 . 1 . 1 44 44 ARG H H 1 7.459 0.001 . 1 . . . . . 28 ARG H . 27838 1 140 . 1 . 1 44 44 ARG C C 13 176.750 0.000 . 1 . . . . . 28 ARG C . 27838 1 141 . 1 . 1 44 44 ARG CA C 13 59.775 0.000 . 1 . . . . . 28 ARG CA . 27838 1 142 . 1 . 1 44 44 ARG CB C 13 29.000 0.000 . 1 . . . . . 28 ARG CB . 27838 1 143 . 1 . 1 44 44 ARG N N 15 113.796 0.016 . 1 . . . . . 28 ARG N . 27838 1 144 . 1 . 1 45 45 GLU H H 1 7.138 0.002 . 1 . . . . . 29 GLU H . 27838 1 145 . 1 . 1 45 45 GLU C C 13 179.069 0.000 . 1 . . . . . 29 GLU C . 27838 1 146 . 1 . 1 45 45 GLU CA C 13 58.200 0.000 . 1 . . . . . 29 GLU CA . 27838 1 147 . 1 . 1 45 45 GLU CB C 13 29.752 0.000 . 1 . . . . . 29 GLU CB . 27838 1 148 . 1 . 1 45 45 GLU N N 15 117.514 0.017 . 1 . . . . . 29 GLU N . 27838 1 149 . 1 . 1 46 46 LEU H H 1 7.572 0.002 . 1 . . . . . 30 LEU H . 27838 1 150 . 1 . 1 46 46 LEU C C 13 175.738 0.000 . 1 . . . . . 30 LEU C . 27838 1 151 . 1 . 1 46 46 LEU CA C 13 56.104 0.000 . 1 . . . . . 30 LEU CA . 27838 1 152 . 1 . 1 46 46 LEU CB C 13 43.056 0.000 . 1 . . . . . 30 LEU CB . 27838 1 153 . 1 . 1 46 46 LEU N N 15 117.248 0.024 . 1 . . . . . 30 LEU N . 27838 1 154 . 1 . 1 47 47 ILE H H 1 7.253 0.002 . 1 . . . . . 31 ILE H . 27838 1 155 . 1 . 1 47 47 ILE C C 13 175.229 0.000 . 1 . . . . . 31 ILE C . 27838 1 156 . 1 . 1 47 47 ILE CA C 13 60.180 0.000 . 1 . . . . . 31 ILE CA . 27838 1 157 . 1 . 1 47 47 ILE CB C 13 39.990 0.000 . 1 . . . . . 31 ILE CB . 27838 1 158 . 1 . 1 47 47 ILE N N 15 118.060 0.015 . 1 . . . . . 31 ILE N . 27838 1 159 . 1 . 1 48 48 ALA H H 1 8.370 0.002 . 1 . . . . . 32 ALA H . 27838 1 160 . 1 . 1 48 48 ALA C C 13 177.050 0.000 . 1 . . . . . 32 ALA C . 27838 1 161 . 1 . 1 48 48 ALA CA C 13 51.660 0.000 . 1 . . . . . 32 ALA CA . 27838 1 162 . 1 . 1 48 48 ALA CB C 13 17.262 0.000 . 1 . . . . . 32 ALA CB . 27838 1 163 . 1 . 1 48 48 ALA N N 15 130.102 0.011 . 1 . . . . . 32 ALA N . 27838 1 164 . 1 . 1 49 49 PRO C C 13 177.792 0.000 . 1 . . . . . 33 PRO C . 27838 1 165 . 1 . 1 49 49 PRO CA C 13 65.265 0.000 . 1 . . . . . 33 PRO CA . 27838 1 166 . 1 . 1 49 49 PRO CB C 13 30.703 0.000 . 1 . . . . . 33 PRO CB . 27838 1 167 . 1 . 1 50 50 ASP H H 1 8.361 0.002 . 1 . . . . . 34 ASP H . 27838 1 168 . 1 . 1 50 50 ASP C C 13 175.809 0.000 . 1 . . . . . 34 ASP C . 27838 1 169 . 1 . 1 50 50 ASP CA C 13 51.926 0.000 . 1 . . . . . 34 ASP CA . 27838 1 170 . 1 . 1 50 50 ASP CB C 13 38.518 0.000 . 1 . . . . . 34 ASP CB . 27838 1 171 . 1 . 1 50 50 ASP N N 15 115.012 0.007 . 1 . . . . . 34 ASP N . 27838 1 172 . 1 . 1 51 51 ALA H H 1 7.275 0.002 . 1 . . . . . 35 ALA H . 27838 1 173 . 1 . 1 51 51 ALA C C 13 176.033 0.003 . 1 . . . . . 35 ALA C . 27838 1 174 . 1 . 1 51 51 ALA CA C 13 52.729 0.000 . 1 . . . . . 35 ALA CA . 27838 1 175 . 1 . 1 51 51 ALA CB C 13 20.855 0.000 . 1 . . . . . 35 ALA CB . 27838 1 176 . 1 . 1 51 51 ALA N N 15 122.384 0.018 . 1 . . . . . 35 ALA N . 27838 1 177 . 1 . 1 52 52 VAL H H 1 7.195 0.000 . 1 . . . . . 36 VAL H . 27838 1 178 . 1 . 1 52 52 VAL C C 13 173.986 0.000 . 1 . . . . . 36 VAL C . 27838 1 179 . 1 . 1 52 52 VAL CA C 13 62.231 0.000 . 1 . . . . . 36 VAL CA . 27838 1 180 . 1 . 1 52 52 VAL CB C 13 32.007 0.000 . 1 . . . . . 36 VAL CB . 27838 1 181 . 1 . 1 52 52 VAL N N 15 120.342 0.012 . 1 . . . . . 36 VAL N . 27838 1 182 . 1 . 1 53 53 ILE H H 1 8.517 0.003 . 1 . . . . . 37 ILE H . 27838 1 183 . 1 . 1 53 53 ILE C C 13 174.866 0.000 . 1 . . . . . 37 ILE C . 27838 1 184 . 1 . 1 53 53 ILE CA C 13 57.931 0.000 . 1 . . . . . 37 ILE CA . 27838 1 185 . 1 . 1 53 53 ILE CB C 13 35.078 0.000 . 1 . . . . . 37 ILE CB . 27838 1 186 . 1 . 1 53 53 ILE N N 15 126.592 0.042 . 1 . . . . . 37 ILE N . 27838 1 187 . 1 . 1 54 54 HIS H H 1 9.032 0.001 . 1 . . . . . 38 HIS H . 27838 1 188 . 1 . 1 54 54 HIS C C 13 174.651 0.000 . 1 . . . . . 38 HIS C . 27838 1 189 . 1 . 1 54 54 HIS CA C 13 53.666 0.032 . 1 . . . . . 38 HIS CA . 27838 1 190 . 1 . 1 54 54 HIS CB C 13 26.975 0.000 . 1 . . . . . 38 HIS CB . 27838 1 191 . 1 . 1 54 54 HIS N N 15 128.629 0.007 . 1 . . . . . 38 HIS N . 27838 1 192 . 1 . 1 55 55 LEU H H 1 7.727 0.002 . 1 . . . . . 39 LEU H . 27838 1 193 . 1 . 1 55 55 LEU C C 13 174.924 0.000 . 1 . . . . . 39 LEU C . 27838 1 194 . 1 . 1 55 55 LEU CA C 13 52.278 0.000 . 1 . . . . . 39 LEU CA . 27838 1 195 . 1 . 1 55 55 LEU CB C 13 40.305 0.000 . 1 . . . . . 39 LEU CB . 27838 1 196 . 1 . 1 55 55 LEU N N 15 125.012 0.011 . 1 . . . . . 39 LEU N . 27838 1 197 . 1 . 1 57 57 GLY C C 13 175.863 0.001 . 1 . . . . . 41 GLY C . 27838 1 198 . 1 . 1 57 57 GLY CA C 13 48.020 0.000 . 1 . . . . . 41 GLY CA . 27838 1 199 . 1 . 1 58 58 THR H H 1 7.396 0.000 . 1 . . . . . 42 THR H . 27838 1 200 . 1 . 1 58 58 THR C C 13 174.966 0.000 . 1 . . . . . 42 THR C . 27838 1 201 . 1 . 1 58 58 THR CA C 13 63.300 0.000 . 1 . . . . . 42 THR CA . 27838 1 202 . 1 . 1 58 58 THR CB C 13 68.941 0.000 . 1 . . . . . 42 THR CB . 27838 1 203 . 1 . 1 58 58 THR N N 15 111.560 0.022 . 1 . . . . . 42 THR N . 27838 1 204 . 1 . 1 59 59 ALA H H 1 7.991 0.004 . 1 . . . . . 43 ALA H . 27838 1 205 . 1 . 1 59 59 ALA C C 13 178.366 0.000 . 1 . . . . . 43 ALA C . 27838 1 206 . 1 . 1 59 59 ALA CA C 13 51.877 0.000 . 1 . . . . . 43 ALA CA . 27838 1 207 . 1 . 1 59 59 ALA CB C 13 19.577 0.000 . 1 . . . . . 43 ALA CB . 27838 1 208 . 1 . 1 59 59 ALA N N 15 123.861 0.010 . 1 . . . . . 43 ALA N . 27838 1 209 . 1 . 1 60 60 GLY H H 1 7.751 0.002 . 1 . . . . . 44 GLY H . 27838 1 210 . 1 . 1 60 60 GLY C C 13 172.237 0.015 . 1 . . . . . 44 GLY C . 27838 1 211 . 1 . 1 60 60 GLY CA C 13 45.297 0.000 . 1 . . . . . 44 GLY CA . 27838 1 212 . 1 . 1 60 60 GLY N N 15 107.813 0.005 . 1 . . . . . 44 GLY N . 27838 1 213 . 1 . 1 61 61 ASP H H 1 8.028 0.003 . 1 . . . . . 45 ASP H . 27838 1 214 . 1 . 1 61 61 ASP C C 13 176.724 0.000 . 1 . . . . . 45 ASP C . 27838 1 215 . 1 . 1 61 61 ASP CA C 13 53.333 0.000 . 1 . . . . . 45 ASP CA . 27838 1 216 . 1 . 1 61 61 ASP CB C 13 41.477 0.000 . 1 . . . . . 45 ASP CB . 27838 1 217 . 1 . 1 61 61 ASP N N 15 121.117 0.019 . 1 . . . . . 45 ASP N . 27838 1 218 . 1 . 1 62 62 ALA H H 1 8.194 0.001 . 1 . . . . . 46 ALA H . 27838 1 219 . 1 . 1 62 62 ALA C C 13 179.411 0.000 . 1 . . . . . 46 ALA C . 27838 1 220 . 1 . 1 62 62 ALA CA C 13 55.265 0.000 . 1 . . . . . 46 ALA CA . 27838 1 221 . 1 . 1 62 62 ALA CB C 13 18.203 0.000 . 1 . . . . . 46 ALA CB . 27838 1 222 . 1 . 1 62 62 ALA N N 15 120.718 0.012 . 1 . . . . . 46 ALA N . 27838 1 223 . 1 . 1 63 63 GLU H H 1 7.725 0.002 . 1 . . . . . 47 GLU H . 27838 1 224 . 1 . 1 63 63 GLU C C 13 175.882 0.000 . 1 . . . . . 47 GLU C . 27838 1 225 . 1 . 1 63 63 GLU CA C 13 57.149 0.000 . 1 . . . . . 47 GLU CA . 27838 1 226 . 1 . 1 63 63 GLU CB C 13 29.947 0.000 . 1 . . . . . 47 GLU CB . 27838 1 227 . 1 . 1 63 63 GLU N N 15 114.633 0.018 . 1 . . . . . 47 GLU N . 27838 1 228 . 1 . 1 64 64 HIS H H 1 7.809 0.000 . 1 . . . . . 48 HIS H . 27838 1 229 . 1 . 1 64 64 HIS C C 13 171.781 0.000 . 1 . . . . . 48 HIS C . 27838 1 230 . 1 . 1 64 64 HIS CA C 13 53.229 0.000 . 1 . . . . . 48 HIS CA . 27838 1 231 . 1 . 1 64 64 HIS CB C 13 28.514 0.000 . 1 . . . . . 48 HIS CB . 27838 1 232 . 1 . 1 64 64 HIS N N 15 117.859 0.012 . 1 . . . . . 48 HIS N . 27838 1 233 . 1 . 1 66 66 PRO C C 13 176.734 0.000 . 1 . . . . . 50 PRO C . 27838 1 234 . 1 . 1 66 66 PRO CA C 13 64.325 0.000 . 1 . . . . . 50 PRO CA . 27838 1 235 . 1 . 1 66 66 PRO CB C 13 32.054 0.000 . 1 . . . . . 50 PRO CB . 27838 1 236 . 1 . 1 67 67 GLY H H 1 9.153 0.001 . 1 . . . . . 51 GLY H . 27838 1 237 . 1 . 1 67 67 GLY C C 13 175.364 0.000 . 1 . . . . . 51 GLY C . 27838 1 238 . 1 . 1 67 67 GLY CA C 13 45.245 0.000 . 1 . . . . . 51 GLY CA . 27838 1 239 . 1 . 1 67 67 GLY N N 15 114.264 0.008 . 1 . . . . . 51 GLY N . 27838 1 240 . 1 . 1 68 68 THR H H 1 8.053 0.001 . 1 . . . . . 52 THR H . 27838 1 241 . 1 . 1 68 68 THR C C 13 173.907 0.000 . 1 . . . . . 52 THR C . 27838 1 242 . 1 . 1 68 68 THR CA C 13 60.488 0.000 . 1 . . . . . 52 THR CA . 27838 1 243 . 1 . 1 68 68 THR CB C 13 69.732 0.000 . 1 . . . . . 52 THR CB . 27838 1 244 . 1 . 1 68 68 THR N N 15 117.484 0.022 . 1 . . . . . 52 THR N . 27838 1 245 . 1 . 1 69 69 PRO C C 13 175.548 0.005 . 1 . . . . . 53 PRO C . 27838 1 246 . 1 . 1 69 69 PRO CA C 13 63.021 0.000 . 1 . . . . . 53 PRO CA . 27838 1 247 . 1 . 1 69 69 PRO CB C 13 32.601 0.017 . 1 . . . . . 53 PRO CB . 27838 1 248 . 1 . 1 70 70 ARG H H 1 8.656 0.001 . 1 . . . . . 54 ARG H . 27838 1 249 . 1 . 1 70 70 ARG C C 13 175.002 0.000 . 1 . . . . . 54 ARG C . 27838 1 250 . 1 . 1 70 70 ARG CA C 13 51.820 0.000 . 1 . . . . . 54 ARG CA . 27838 1 251 . 1 . 1 70 70 ARG CB C 13 32.008 0.000 . 1 . . . . . 54 ARG CB . 27838 1 252 . 1 . 1 70 70 ARG N N 15 117.474 0.013 . 1 . . . . . 54 ARG N . 27838 1 253 . 1 . 1 71 71 ASP H H 1 7.629 0.000 . 1 . . . . . 55 ASP H . 27838 1 254 . 1 . 1 71 71 ASP C C 13 176.880 0.000 . 1 . . . . . 55 ASP C . 27838 1 255 . 1 . 1 71 71 ASP CA C 13 51.432 0.000 . 1 . . . . . 55 ASP CA . 27838 1 256 . 1 . 1 71 71 ASP CB C 13 41.415 0.000 . 1 . . . . . 55 ASP CB . 27838 1 257 . 1 . 1 71 71 ASP N N 15 119.648 0.015 . 1 . . . . . 55 ASP N . 27838 1 258 . 1 . 1 72 72 ARG C C 13 177.992 0.000 . 1 . . . . . 56 ARG C . 27838 1 259 . 1 . 1 72 72 ARG CA C 13 61.103 0.000 . 1 . . . . . 56 ARG CA . 27838 1 260 . 1 . 1 72 72 ARG CB C 13 30.598 0.000 . 1 . . . . . 56 ARG CB . 27838 1 261 . 1 . 1 73 73 GLU H H 1 8.391 0.001 . 1 . . . . . 57 GLU H . 27838 1 262 . 1 . 1 73 73 GLU C C 13 180.617 0.000 . 1 . . . . . 57 GLU C . 27838 1 263 . 1 . 1 73 73 GLU CA C 13 58.949 0.000 . 1 . . . . . 57 GLU CA . 27838 1 264 . 1 . 1 73 73 GLU CB C 13 28.001 0.000 . 1 . . . . . 57 GLU CB . 27838 1 265 . 1 . 1 73 73 GLU N N 15 116.312 0.012 . 1 . . . . . 57 GLU N . 27838 1 266 . 1 . 1 74 74 GLY H H 1 8.608 0.002 . 1 . . . . . 58 GLY H . 27838 1 267 . 1 . 1 74 74 GLY C C 13 175.953 0.000 . 1 . . . . . 58 GLY C . 27838 1 268 . 1 . 1 74 74 GLY CA C 13 47.112 0.000 . 1 . . . . . 58 GLY CA . 27838 1 269 . 1 . 1 74 74 GLY N N 15 111.148 0.003 . 1 . . . . . 58 GLY N . 27838 1 270 . 1 . 1 75 75 TRP H H 1 8.375 0.002 . 1 . . . . . 59 TRP H . 27838 1 271 . 1 . 1 75 75 TRP C C 13 177.957 0.000 . 1 . . . . . 59 TRP C . 27838 1 272 . 1 . 1 75 75 TRP CA C 13 58.302 0.000 . 1 . . . . . 59 TRP CA . 27838 1 273 . 1 . 1 75 75 TRP CB C 13 29.657 0.000 . 1 . . . . . 59 TRP CB . 27838 1 274 . 1 . 1 75 75 TRP N N 15 124.206 0.006 . 1 . . . . . 59 TRP N . 27838 1 275 . 1 . 1 76 76 LEU H H 1 8.730 0.004 . 1 . . . . . 60 LEU H . 27838 1 276 . 1 . 1 76 76 LEU C C 13 180.225 0.000 . 1 . . . . . 60 LEU C . 27838 1 277 . 1 . 1 76 76 LEU CA C 13 58.618 0.000 . 1 . . . . . 60 LEU CA . 27838 1 278 . 1 . 1 76 76 LEU CB C 13 39.477 0.000 . 1 . . . . . 60 LEU CB . 27838 1 279 . 1 . 1 76 76 LEU N N 15 117.416 0.006 . 1 . . . . . 60 LEU N . 27838 1 280 . 1 . 1 77 77 GLY H H 1 8.208 0.002 . 1 . . . . . 61 GLY H . 27838 1 281 . 1 . 1 77 77 GLY C C 13 176.981 0.000 . 1 . . . . . 61 GLY C . 27838 1 282 . 1 . 1 77 77 GLY CA C 13 47.381 0.000 . 1 . . . . . 61 GLY CA . 27838 1 283 . 1 . 1 77 77 GLY N N 15 107.430 0.012 . 1 . . . . . 61 GLY N . 27838 1 284 . 1 . 1 78 78 VAL H H 1 7.943 0.000 . 1 . . . . . 62 VAL H . 27838 1 285 . 1 . 1 78 78 VAL C C 13 179.610 0.000 . 1 . . . . . 62 VAL C . 27838 1 286 . 1 . 1 78 78 VAL CA C 13 66.649 0.000 . 1 . . . . . 62 VAL CA . 27838 1 287 . 1 . 1 78 78 VAL CB C 13 31.658 0.000 . 1 . . . . . 62 VAL CB . 27838 1 288 . 1 . 1 78 78 VAL N N 15 125.701 0.022 . 1 . . . . . 62 VAL N . 27838 1 289 . 1 . 1 79 79 TRP H H 1 8.945 0.001 . 1 . . . . . 63 TRP H . 27838 1 290 . 1 . 1 79 79 TRP C C 13 178.191 0.000 . 1 . . . . . 63 TRP C . 27838 1 291 . 1 . 1 79 79 TRP CA C 13 61.837 0.000 . 1 . . . . . 63 TRP CA . 27838 1 292 . 1 . 1 79 79 TRP CB C 13 27.645 0.000 . 1 . . . . . 63 TRP CB . 27838 1 293 . 1 . 1 79 79 TRP N N 15 124.393 0.016 . 1 . . . . . 63 TRP N . 27838 1 294 . 1 . 1 80 80 GLN H H 1 8.466 0.003 . 1 . . . . . 64 GLN H . 27838 1 295 . 1 . 1 80 80 GLN C C 13 178.854 0.004 . 1 . . . . . 64 GLN C . 27838 1 296 . 1 . 1 80 80 GLN CA C 13 59.400 0.000 . 1 . . . . . 64 GLN CA . 27838 1 297 . 1 . 1 80 80 GLN CB C 13 29.015 0.000 . 1 . . . . . 64 GLN CB . 27838 1 298 . 1 . 1 80 80 GLN N N 15 118.744 0.020 . 1 . . . . . 64 GLN N . 27838 1 299 . 1 . 1 81 81 PHE H H 1 7.998 0.005 . 1 . . . . . 65 PHE H . 27838 1 300 . 1 . 1 81 81 PHE C C 13 177.381 0.000 . 1 . . . . . 65 PHE C . 27838 1 301 . 1 . 1 81 81 PHE CA C 13 60.905 0.000 . 1 . . . . . 65 PHE CA . 27838 1 302 . 1 . 1 81 81 PHE CB C 13 38.873 0.000 . 1 . . . . . 65 PHE CB . 27838 1 303 . 1 . 1 81 81 PHE N N 15 121.186 0.036 . 1 . . . . . 65 PHE N . 27838 1 304 . 1 . 1 82 82 THR H H 1 7.944 0.002 . 1 . . . . . 66 THR H . 27838 1 305 . 1 . 1 82 82 THR C C 13 176.779 0.000 . 1 . . . . . 66 THR C . 27838 1 306 . 1 . 1 82 82 THR CA C 13 66.754 0.000 . 1 . . . . . 66 THR CA . 27838 1 307 . 1 . 1 82 82 THR CB C 13 69.096 0.000 . 1 . . . . . 66 THR CB . 27838 1 308 . 1 . 1 82 82 THR N N 15 115.127 0.023 . 1 . . . . . 66 THR N . 27838 1 309 . 1 . 1 83 83 GLN H H 1 8.132 0.002 . 1 . . . . . 67 GLN H . 27838 1 310 . 1 . 1 83 83 GLN C C 13 177.191 0.000 . 1 . . . . . 67 GLN C . 27838 1 311 . 1 . 1 83 83 GLN CA C 13 57.419 0.000 . 1 . . . . . 67 GLN CA . 27838 1 312 . 1 . 1 83 83 GLN CB C 13 27.466 0.000 . 1 . . . . . 67 GLN CB . 27838 1 313 . 1 . 1 83 83 GLN N N 15 122.318 0.008 . 1 . . . . . 67 GLN N . 27838 1 314 . 1 . 1 84 84 ALA H H 1 6.918 0.001 . 1 . . . . . 68 ALA H . 27838 1 315 . 1 . 1 84 84 ALA C C 13 179.541 0.000 . 1 . . . . . 68 ALA C . 27838 1 316 . 1 . 1 84 84 ALA CA C 13 53.911 0.000 . 1 . . . . . 68 ALA CA . 27838 1 317 . 1 . 1 84 84 ALA CB C 13 17.457 0.000 . 1 . . . . . 68 ALA CB . 27838 1 318 . 1 . 1 84 84 ALA N N 15 117.932 0.015 . 1 . . . . . 68 ALA N . 27838 1 319 . 1 . 1 85 85 PHE H H 1 6.891 0.002 . 1 . . . . . 69 PHE H . 27838 1 320 . 1 . 1 85 85 PHE C C 13 174.212 0.000 . 1 . . . . . 69 PHE C . 27838 1 321 . 1 . 1 85 85 PHE CA C 13 59.411 0.000 . 1 . . . . . 69 PHE CA . 27838 1 322 . 1 . 1 85 85 PHE CB C 13 40.022 0.000 . 1 . . . . . 69 PHE CB . 27838 1 323 . 1 . 1 85 85 PHE N N 15 114.366 0.013 . 1 . . . . . 69 PHE N . 27838 1 324 . 1 . 1 86 86 PHE H H 1 7.105 0.003 . 1 . . . . . 70 PHE H . 27838 1 325 . 1 . 1 86 86 PHE C C 13 173.760 0.000 . 1 . . . . . 70 PHE C . 27838 1 326 . 1 . 1 86 86 PHE CA C 13 54.480 0.000 . 1 . . . . . 70 PHE CA . 27838 1 327 . 1 . 1 86 86 PHE CB C 13 40.531 0.000 . 1 . . . . . 70 PHE CB . 27838 1 328 . 1 . 1 86 86 PHE N N 15 113.895 0.010 . 1 . . . . . 70 PHE N . 27838 1 329 . 1 . 1 87 87 PRO C C 13 178.284 0.000 . 1 . . . . . 71 PRO C . 27838 1 330 . 1 . 1 87 87 PRO CA C 13 65.188 0.000 . 1 . . . . . 71 PRO CA . 27838 1 331 . 1 . 1 87 87 PRO CB C 13 31.415 0.000 . 1 . . . . . 71 PRO CB . 27838 1 332 . 1 . 1 88 88 ASP H H 1 7.782 0.003 . 1 . . . . . 72 ASP H . 27838 1 333 . 1 . 1 88 88 ASP C C 13 176.561 0.000 . 1 . . . . . 72 ASP C . 27838 1 334 . 1 . 1 88 88 ASP CA C 13 52.324 0.000 . 1 . . . . . 72 ASP CA . 27838 1 335 . 1 . 1 88 88 ASP CB C 13 40.136 0.000 . 1 . . . . . 72 ASP CB . 27838 1 336 . 1 . 1 88 88 ASP N N 15 115.766 0.005 . 1 . . . . . 72 ASP N . 27838 1 337 . 1 . 1 89 89 MET H H 1 8.020 0.002 . 1 . . . . . 73 MET H . 27838 1 338 . 1 . 1 89 89 MET C C 13 177.469 0.003 . 1 . . . . . 73 MET C . 27838 1 339 . 1 . 1 89 89 MET CA C 13 56.952 0.000 . 1 . . . . . 73 MET CA . 27838 1 340 . 1 . 1 89 89 MET CB C 13 33.558 0.000 . 1 . . . . . 73 MET CB . 27838 1 341 . 1 . 1 89 89 MET N N 15 122.128 0.016 . 1 . . . . . 73 MET N . 27838 1 342 . 1 . 1 90 90 THR H H 1 8.810 0.001 . 1 . . . . . 74 THR H . 27838 1 343 . 1 . 1 90 90 THR C C 13 173.537 0.000 . 1 . . . . . 74 THR C . 27838 1 344 . 1 . 1 90 90 THR CA C 13 60.010 0.000 . 1 . . . . . 74 THR CA . 27838 1 345 . 1 . 1 90 90 THR CB C 13 73.557 0.000 . 1 . . . . . 74 THR CB . 27838 1 346 . 1 . 1 90 90 THR N N 15 118.589 0.009 . 1 . . . . . 74 THR N . 27838 1 347 . 1 . 1 91 91 ALA H H 1 9.472 0.002 . 1 . . . . . 75 ALA H . 27838 1 348 . 1 . 1 91 91 ALA C C 13 176.803 0.000 . 1 . . . . . 75 ALA C . 27838 1 349 . 1 . 1 91 91 ALA CA C 13 51.049 0.000 . 1 . . . . . 75 ALA CA . 27838 1 350 . 1 . 1 91 91 ALA CB C 13 20.652 0.000 . 1 . . . . . 75 ALA CB . 27838 1 351 . 1 . 1 91 91 ALA N N 15 124.584 0.012 . 1 . . . . . 75 ALA N . 27838 1 352 . 1 . 1 92 92 THR H H 1 8.266 0.004 . 1 . . . . . 76 THR H . 27838 1 353 . 1 . 1 92 92 THR C C 13 175.110 0.000 . 1 . . . . . 76 THR C . 27838 1 354 . 1 . 1 92 92 THR CA C 13 61.086 0.000 . 1 . . . . . 76 THR CA . 27838 1 355 . 1 . 1 92 92 THR CB C 13 70.646 0.000 . 1 . . . . . 76 THR CB . 27838 1 356 . 1 . 1 92 92 THR N N 15 117.866 0.007 . 1 . . . . . 76 THR N . 27838 1 357 . 1 . 1 93 93 VAL H H 1 9.017 0.001 . 1 . . . . . 77 VAL H . 27838 1 358 . 1 . 1 93 93 VAL C C 13 175.804 0.000 . 1 . . . . . 77 VAL C . 27838 1 359 . 1 . 1 93 93 VAL CA C 13 64.045 0.000 . 1 . . . . . 77 VAL CA . 27838 1 360 . 1 . 1 93 93 VAL CB C 13 31.612 0.000 . 1 . . . . . 77 VAL CB . 27838 1 361 . 1 . 1 93 93 VAL N N 15 129.466 0.015 . 1 . . . . . 77 VAL N . 27838 1 362 . 1 . 1 94 94 GLN H H 1 9.005 0.003 . 1 . . . . . 78 GLN H . 27838 1 363 . 1 . 1 94 94 GLN C C 13 174.908 0.000 . 1 . . . . . 78 GLN C . 27838 1 364 . 1 . 1 94 94 GLN CA C 13 55.919 0.023 . 1 . . . . . 78 GLN CA . 27838 1 365 . 1 . 1 94 94 GLN CB C 13 30.026 0.000 . 1 . . . . . 78 GLN CB . 27838 1 366 . 1 . 1 94 94 GLN N N 15 126.589 0.001 . 1 . . . . . 78 GLN N . 27838 1 367 . 1 . 1 95 95 ASP H H 1 7.053 0.001 . 1 . . . . . 79 ASP H . 27838 1 368 . 1 . 1 95 95 ASP C C 13 174.428 0.000 . 1 . . . . . 79 ASP C . 27838 1 369 . 1 . 1 95 95 ASP CA C 13 54.196 0.000 . 1 . . . . . 79 ASP CA . 27838 1 370 . 1 . 1 95 95 ASP CB C 13 46.864 0.000 . 1 . . . . . 79 ASP CB . 27838 1 371 . 1 . 1 95 95 ASP N N 15 115.505 0.023 . 1 . . . . . 79 ASP N . 27838 1 372 . 1 . 1 96 96 ILE H H 1 8.414 0.000 . 1 . . . . . 80 ILE H . 27838 1 373 . 1 . 1 96 96 ILE C C 13 173.608 0.000 . 1 . . . . . 80 ILE C . 27838 1 374 . 1 . 1 96 96 ILE CA C 13 60.333 0.000 . 1 . . . . . 80 ILE CA . 27838 1 375 . 1 . 1 96 96 ILE CB C 13 41.025 0.000 . 1 . . . . . 80 ILE CB . 27838 1 376 . 1 . 1 96 96 ILE N N 15 120.335 0.011 . 1 . . . . . 80 ILE N . 27838 1 377 . 1 . 1 98 98 GLN C C 13 176.300 0.002 . 1 . . . . . 82 GLN C . 27838 1 378 . 1 . 1 98 98 GLN CA C 13 54.448 0.000 . 1 . . . . . 82 GLN CA . 27838 1 379 . 1 . 1 98 98 GLN CB C 13 32.358 0.000 . 1 . . . . . 82 GLN CB . 27838 1 380 . 1 . 1 99 99 THR H H 1 8.643 0.002 . 1 . . . . . 83 THR H . 27838 1 381 . 1 . 1 99 99 THR C C 13 174.242 0.000 . 1 . . . . . 83 THR C . 27838 1 382 . 1 . 1 99 99 THR CA C 13 63.985 0.000 . 1 . . . . . 83 THR CA . 27838 1 383 . 1 . 1 99 99 THR CB C 13 73.918 0.000 . 1 . . . . . 83 THR CB . 27838 1 384 . 1 . 1 99 99 THR N N 15 122.202 0.020 . 1 . . . . . 83 THR N . 27838 1 385 . 1 . 1 100 100 GLY C C 13 174.230 0.000 . 1 . . . . . 84 GLY C . 27838 1 386 . 1 . 1 100 100 GLY CA C 13 47.692 0.000 . 1 . . . . . 84 GLY CA . 27838 1 387 . 1 . 1 101 101 ASP H H 1 8.477 0.002 . 1 . . . . . 85 ASP H . 27838 1 388 . 1 . 1 101 101 ASP C C 13 174.288 0.000 . 1 . . . . . 85 ASP C . 27838 1 389 . 1 . 1 101 101 ASP CA C 13 53.773 0.000 . 1 . . . . . 85 ASP CA . 27838 1 390 . 1 . 1 101 101 ASP CB C 13 40.349 0.000 . 1 . . . . . 85 ASP CB . 27838 1 391 . 1 . 1 101 101 ASP N N 15 126.474 0.010 . 1 . . . . . 85 ASP N . 27838 1 392 . 1 . 1 102 102 LEU H H 1 7.809 0.002 . 1 . . . . . 86 LEU H . 27838 1 393 . 1 . 1 102 102 LEU C C 13 176.272 0.000 . 1 . . . . . 86 LEU C . 27838 1 394 . 1 . 1 102 102 LEU CA C 13 45.948 0.000 . 1 . . . . . 86 LEU CA . 27838 1 395 . 1 . 1 102 102 LEU N N 15 119.741 0.006 . 1 . . . . . 86 LEU N . 27838 1 396 . 1 . 1 103 103 VAL C C 13 175.573 0.011 . 1 . . . . . 87 VAL C . 27838 1 397 . 1 . 1 103 103 VAL CA C 13 59.668 0.000 . 1 . . . . . 87 VAL CA . 27838 1 398 . 1 . 1 103 103 VAL CB C 13 35.396 0.000 . 1 . . . . . 87 VAL CB . 27838 1 399 . 1 . 1 104 104 ALA H H 1 9.775 0.005 . 1 . . . . . 88 ALA H . 27838 1 400 . 1 . 1 104 104 ALA C C 13 176.114 0.002 . 1 . . . . . 88 ALA C . 27838 1 401 . 1 . 1 104 104 ALA CA C 13 50.191 0.000 . 1 . . . . . 88 ALA CA . 27838 1 402 . 1 . 1 104 104 ALA CB C 13 23.203 0.000 . 1 . . . . . 88 ALA CB . 27838 1 403 . 1 . 1 104 104 ALA N N 15 133.373 0.000 . 1 . . . . . 88 ALA N . 27838 1 404 . 1 . 1 105 105 THR H H 1 8.547 0.006 . 1 . . . . . 89 THR H . 27838 1 405 . 1 . 1 105 105 THR C C 13 173.527 0.000 . 1 . . . . . 89 THR C . 27838 1 406 . 1 . 1 105 105 THR CA C 13 58.481 0.000 . 1 . . . . . 89 THR CA . 27838 1 407 . 1 . 1 105 105 THR CB C 13 73.167 0.000 . 1 . . . . . 89 THR CB . 27838 1 408 . 1 . 1 105 105 THR N N 15 109.375 0.014 . 1 . . . . . 89 THR N . 27838 1 409 . 1 . 1 106 106 ARG C C 13 175.910 0.000 . 1 . . . . . 90 ARG C . 27838 1 410 . 1 . 1 106 106 ARG CA C 13 54.583 0.000 . 1 . . . . . 90 ARG CA . 27838 1 411 . 1 . 1 106 106 ARG CB C 13 33.387 0.048 . 1 . . . . . 90 ARG CB . 27838 1 412 . 1 . 1 107 107 CYS H H 1 9.116 0.002 . 1 . . . . . 91 CYS H . 27838 1 413 . 1 . 1 107 107 CYS C C 13 173.153 0.000 . 1 . . . . . 91 CYS C . 27838 1 414 . 1 . 1 107 107 CYS CA C 13 54.583 0.000 . 1 . . . . . 91 CYS CA . 27838 1 415 . 1 . 1 107 107 CYS CB C 13 30.784 0.000 . 1 . . . . . 91 CYS CB . 27838 1 416 . 1 . 1 107 107 CYS N N 15 123.347 0.011 . 1 . . . . . 91 CYS N . 27838 1 417 . 1 . 1 108 108 VAL H H 1 8.236 0.001 . 1 . . . . . 92 VAL H . 27838 1 418 . 1 . 1 108 108 VAL C C 13 174.907 0.001 . 1 . . . . . 92 VAL C . 27838 1 419 . 1 . 1 108 108 VAL CA C 13 60.627 0.000 . 1 . . . . . 92 VAL CA . 27838 1 420 . 1 . 1 108 108 VAL CB C 13 34.011 0.011 . 1 . . . . . 92 VAL CB . 27838 1 421 . 1 . 1 108 108 VAL N N 15 119.764 0.002 . 1 . . . . . 92 VAL N . 27838 1 422 . 1 . 1 109 109 ALA H H 1 9.524 0.000 . 1 . . . . . 93 ALA H . 27838 1 423 . 1 . 1 109 109 ALA C C 13 175.793 0.000 . 1 . . . . . 93 ALA C . 27838 1 424 . 1 . 1 109 109 ALA CA C 13 50.000 0.000 . 1 . . . . . 93 ALA CA . 27838 1 425 . 1 . 1 109 109 ALA CB C 13 19.791 0.000 . 1 . . . . . 93 ALA CB . 27838 1 426 . 1 . 1 109 109 ALA N N 15 134.144 0.000 . 1 . . . . . 93 ALA N . 27838 1 427 . 1 . 1 110 110 ARG H H 1 8.484 0.002 . 1 . . . . . 94 ARG H . 27838 1 428 . 1 . 1 110 110 ARG C C 13 174.348 0.000 . 1 . . . . . 94 ARG C . 27838 1 429 . 1 . 1 110 110 ARG CA C 13 54.076 0.000 . 1 . . . . . 94 ARG CA . 27838 1 430 . 1 . 1 110 110 ARG CB C 13 34.243 0.000 . 1 . . . . . 94 ARG CB . 27838 1 431 . 1 . 1 110 110 ARG N N 15 120.999 0.016 . 1 . . . . . 94 ARG N . 27838 1 432 . 1 . 1 111 111 GLY C C 13 171.412 0.001 . 1 . . . . . 95 GLY C . 27838 1 433 . 1 . 1 111 111 GLY CA C 13 44.816 0.000 . 1 . . . . . 95 GLY CA . 27838 1 434 . 1 . 1 112 112 THR H H 1 9.684 0.001 . 1 . . . . . 96 THR H . 27838 1 435 . 1 . 1 112 112 THR C C 13 174.936 0.000 . 1 . . . . . 96 THR C . 27838 1 436 . 1 . 1 112 112 THR CA C 13 61.402 0.000 . 1 . . . . . 96 THR CA . 27838 1 437 . 1 . 1 112 112 THR CB C 13 71.551 0.000 . 1 . . . . . 96 THR CB . 27838 1 438 . 1 . 1 112 112 THR N N 15 115.743 0.008 . 1 . . . . . 96 THR N . 27838 1 439 . 1 . 1 113 113 HIS H H 1 8.526 0.002 . 1 . . . . . 97 HIS H . 27838 1 440 . 1 . 1 113 113 HIS C C 13 174.352 0.001 . 1 . . . . . 97 HIS C . 27838 1 441 . 1 . 1 113 113 HIS CA C 13 53.588 0.000 . 1 . . . . . 97 HIS CA . 27838 1 442 . 1 . 1 113 113 HIS CB C 13 31.474 0.000 . 1 . . . . . 97 HIS CB . 27838 1 443 . 1 . 1 113 113 HIS N N 15 123.561 0.027 . 1 . . . . . 97 HIS N . 27838 1 444 . 1 . 1 114 114 SER H H 1 8.429 0.002 . 1 . . . . . 98 SER H . 27838 1 445 . 1 . 1 114 114 SER C C 13 173.886 0.000 . 1 . . . . . 98 SER C . 27838 1 446 . 1 . 1 114 114 SER CA C 13 59.195 0.000 . 1 . . . . . 98 SER CA . 27838 1 447 . 1 . 1 114 114 SER CB C 13 65.368 0.000 . 1 . . . . . 98 SER CB . 27838 1 448 . 1 . 1 114 114 SER N N 15 122.869 0.035 . 1 . . . . . 98 SER N . 27838 1 449 . 1 . 1 115 115 ILE H H 1 8.407 0.001 . 1 . . . . . 99 ILE H . 27838 1 450 . 1 . 1 115 115 ILE C C 13 175.029 0.000 . 1 . . . . . 99 ILE C . 27838 1 451 . 1 . 1 115 115 ILE CA C 13 59.797 0.000 . 1 . . . . . 99 ILE CA . 27838 1 452 . 1 . 1 115 115 ILE CB C 13 40.591 0.000 . 1 . . . . . 99 ILE CB . 27838 1 453 . 1 . 1 115 115 ILE N N 15 125.659 0.012 . 1 . . . . . 99 ILE N . 27838 1 454 . 1 . 1 116 116 GLU H H 1 8.528 0.001 . 1 . . . . . 100 GLU H . 27838 1 455 . 1 . 1 116 116 GLU C C 13 175.078 0.000 . 1 . . . . . 100 GLU C . 27838 1 456 . 1 . 1 116 116 GLU CA C 13 58.144 0.000 . 1 . . . . . 100 GLU CA . 27838 1 457 . 1 . 1 116 116 GLU CB C 13 29.530 0.000 . 1 . . . . . 100 GLU CB . 27838 1 458 . 1 . 1 116 116 GLU N N 15 125.983 0.009 . 1 . . . . . 100 GLU N . 27838 1 459 . 1 . 1 117 117 PHE H H 1 7.823 0.000 . 1 . . . . . 101 PHE H . 27838 1 460 . 1 . 1 117 117 PHE C C 13 174.384 0.000 . 1 . . . . . 101 PHE C . 27838 1 461 . 1 . 1 117 117 PHE CA C 13 56.730 0.000 . 1 . . . . . 101 PHE CA . 27838 1 462 . 1 . 1 117 117 PHE CB C 13 42.210 0.000 . 1 . . . . . 101 PHE CB . 27838 1 463 . 1 . 1 117 117 PHE N N 15 125.573 0.021 . 1 . . . . . 101 PHE N . 27838 1 464 . 1 . 1 118 118 MET H H 1 8.618 0.001 . 1 . . . . . 102 MET H . 27838 1 465 . 1 . 1 118 118 MET C C 13 175.846 0.001 . 1 . . . . . 102 MET C . 27838 1 466 . 1 . 1 118 118 MET CA C 13 56.313 0.000 . 1 . . . . . 102 MET CA . 27838 1 467 . 1 . 1 118 118 MET CB C 13 29.462 0.000 . 1 . . . . . 102 MET CB . 27838 1 468 . 1 . 1 118 118 MET N N 15 123.909 0.008 . 1 . . . . . 102 MET N . 27838 1 469 . 1 . 1 119 119 GLY H H 1 8.414 0.001 . 1 . . . . . 103 GLY H . 27838 1 470 . 1 . 1 119 119 GLY C C 13 174.424 0.000 . 1 . . . . . 103 GLY C . 27838 1 471 . 1 . 1 119 119 GLY CA C 13 45.250 0.000 . 1 . . . . . 103 GLY CA . 27838 1 472 . 1 . 1 119 119 GLY N N 15 103.474 0.008 . 1 . . . . . 103 GLY N . 27838 1 473 . 1 . 1 120 120 VAL H H 1 8.031 0.001 . 1 . . . . . 104 VAL H . 27838 1 474 . 1 . 1 120 120 VAL C C 13 174.537 0.000 . 1 . . . . . 104 VAL C . 27838 1 475 . 1 . 1 120 120 VAL CA C 13 60.093 0.000 . 1 . . . . . 104 VAL CA . 27838 1 476 . 1 . 1 120 120 VAL CB C 13 31.985 0.000 . 1 . . . . . 104 VAL CB . 27838 1 477 . 1 . 1 120 120 VAL N N 15 124.479 0.008 . 1 . . . . . 104 VAL N . 27838 1 478 . 1 . 1 122 122 PRO C C 13 177.662 0.000 . 1 . . . . . 106 PRO C . 27838 1 479 . 1 . 1 122 122 PRO CA C 13 62.589 0.000 . 1 . . . . . 106 PRO CA . 27838 1 480 . 1 . 1 122 122 PRO CB C 13 32.129 0.000 . 1 . . . . . 106 PRO CB . 27838 1 481 . 1 . 1 123 123 THR H H 1 6.602 0.000 . 1 . . . . . 107 THR H . 27838 1 482 . 1 . 1 123 123 THR C C 13 177.007 0.000 . 1 . . . . . 107 THR C . 27838 1 483 . 1 . 1 123 123 THR CA C 13 61.385 0.044 . 1 . . . . . 107 THR CA . 27838 1 484 . 1 . 1 123 123 THR CB C 13 72.521 0.006 . 1 . . . . . 107 THR CB . 27838 1 485 . 1 . 1 123 123 THR N N 15 110.141 0.042 . 1 . . . . . 107 THR N . 27838 1 486 . 1 . 1 124 124 GLY H H 1 8.733 0.002 . 1 . . . . . 108 GLY H . 27838 1 487 . 1 . 1 124 124 GLY C C 13 173.852 0.000 . 1 . . . . . 108 GLY C . 27838 1 488 . 1 . 1 124 124 GLY CA C 13 45.520 0.000 . 1 . . . . . 108 GLY CA . 27838 1 489 . 1 . 1 124 124 GLY N N 15 112.167 0.006 . 1 . . . . . 108 GLY N . 27838 1 490 . 1 . 1 125 125 ARG H H 1 8.013 0.003 . 1 . . . . . 109 ARG H . 27838 1 491 . 1 . 1 125 125 ARG C C 13 174.700 0.000 . 1 . . . . . 109 ARG C . 27838 1 492 . 1 . 1 125 125 ARG CA C 13 55.258 0.000 . 1 . . . . . 109 ARG CA . 27838 1 493 . 1 . 1 125 125 ARG CB C 13 30.395 0.000 . 1 . . . . . 109 ARG CB . 27838 1 494 . 1 . 1 125 125 ARG N N 15 120.746 0.019 . 1 . . . . . 109 ARG N . 27838 1 495 . 1 . 1 126 126 PRO C C 13 176.382 0.000 . 1 . . . . . 110 PRO C . 27838 1 496 . 1 . 1 126 126 PRO CA C 13 61.624 0.000 . 1 . . . . . 110 PRO CA . 27838 1 497 . 1 . 1 126 126 PRO CB C 13 32.534 0.000 . 1 . . . . . 110 PRO CB . 27838 1 498 . 1 . 1 127 127 PHE H H 1 7.963 0.002 . 1 . . . . . 111 PHE H . 27838 1 499 . 1 . 1 127 127 PHE C C 13 174.334 0.000 . 1 . . . . . 111 PHE C . 27838 1 500 . 1 . 1 127 127 PHE CA C 13 55.671 0.000 . 1 . . . . . 111 PHE CA . 27838 1 501 . 1 . 1 127 127 PHE CB C 13 42.478 0.000 . 1 . . . . . 111 PHE CB . 27838 1 502 . 1 . 1 127 127 PHE N N 15 115.450 0.021 . 1 . . . . . 111 PHE N . 27838 1 503 . 1 . 1 128 128 GLU H H 1 9.103 0.002 . 1 . . . . . 112 GLU H . 27838 1 504 . 1 . 1 128 128 GLU C C 13 175.120 0.000 . 1 . . . . . 112 GLU C . 27838 1 505 . 1 . 1 128 128 GLU CA C 13 55.637 0.000 . 1 . . . . . 112 GLU CA . 27838 1 506 . 1 . 1 128 128 GLU CB C 13 32.915 0.000 . 1 . . . . . 112 GLU CB . 27838 1 507 . 1 . 1 128 128 GLU N N 15 120.558 0.007 . 1 . . . . . 112 GLU N . 27838 1 508 . 1 . 1 129 129 MET H H 1 9.262 0.001 . 1 . . . . . 113 MET H . 27838 1 509 . 1 . 1 129 129 MET C C 13 174.429 0.000 . 1 . . . . . 113 MET C . 27838 1 510 . 1 . 1 129 129 MET CA C 13 54.397 0.000 . 1 . . . . . 113 MET CA . 27838 1 511 . 1 . 1 129 129 MET CB C 13 36.130 0.000 . 1 . . . . . 113 MET CB . 27838 1 512 . 1 . 1 129 129 MET N N 15 123.621 0.012 . 1 . . . . . 113 MET N . 27838 1 513 . 1 . 1 130 130 THR H H 1 9.554 0.001 . 1 . . . . . 114 THR H . 27838 1 514 . 1 . 1 130 130 THR C C 13 172.592 0.000 . 1 . . . . . 114 THR C . 27838 1 515 . 1 . 1 130 130 THR CA C 13 64.440 0.000 . 1 . . . . . 114 THR CA . 27838 1 516 . 1 . 1 130 130 THR CB C 13 69.137 0.000 . 1 . . . . . 114 THR CB . 27838 1 517 . 1 . 1 130 130 THR N N 15 124.386 0.009 . 1 . . . . . 114 THR N . 27838 1 518 . 1 . 1 131 131 MET H H 1 8.407 0.002 . 1 . . . . . 115 MET H . 27838 1 519 . 1 . 1 131 131 MET C C 13 174.367 0.000 . 1 . . . . . 115 MET C . 27838 1 520 . 1 . 1 131 131 MET CA C 13 54.819 0.049 . 1 . . . . . 115 MET CA . 27838 1 521 . 1 . 1 131 131 MET CB C 13 37.369 0.000 . 1 . . . . . 115 MET CB . 27838 1 522 . 1 . 1 131 131 MET N N 15 125.601 0.048 . 1 . . . . . 115 MET N . 27838 1 523 . 1 . 1 132 132 LEU H H 1 8.248 0.002 . 1 . . . . . 116 LEU H . 27838 1 524 . 1 . 1 132 132 LEU C C 13 174.310 0.056 . 1 . . . . . 116 LEU C . 27838 1 525 . 1 . 1 132 132 LEU CA C 13 53.549 0.019 . 1 . . . . . 116 LEU CA . 27838 1 526 . 1 . 1 132 132 LEU CB C 13 44.497 0.000 . 1 . . . . . 116 LEU CB . 27838 1 527 . 1 . 1 132 132 LEU N N 15 124.770 0.005 . 1 . . . . . 116 LEU N . 27838 1 528 . 1 . 1 133 133 ASN H H 1 8.468 0.002 . 1 . . . . . 117 ASN H . 27838 1 529 . 1 . 1 133 133 ASN C C 13 174.684 0.000 . 1 . . . . . 117 ASN C . 27838 1 530 . 1 . 1 133 133 ASN CA C 13 50.738 0.000 . 1 . . . . . 117 ASN CA . 27838 1 531 . 1 . 1 133 133 ASN N N 15 115.820 0.035 . 1 . . . . . 117 ASN N . 27838 1 532 . 1 . 1 134 134 MET H H 1 8.992 0.000 . 1 . . . . . 118 MET H . 27838 1 533 . 1 . 1 134 134 MET C C 13 174.056 0.000 . 1 . . . . . 118 MET C . 27838 1 534 . 1 . 1 134 134 MET N N 15 122.426 0.000 . 1 . . . . . 118 MET N . 27838 1 535 . 1 . 1 136 136 ARG C C 13 175.766 0.000 . 1 . . . . . 120 ARG C . 27838 1 536 . 1 . 1 136 136 ARG CA C 13 54.849 0.000 . 1 . . . . . 120 ARG CA . 27838 1 537 . 1 . 1 136 136 ARG CB C 13 32.569 0.000 . 1 . . . . . 120 ARG CB . 27838 1 538 . 1 . 1 137 137 VAL H H 1 9.099 0.001 . 1 . . . . . 121 VAL H . 27838 1 539 . 1 . 1 137 137 VAL C C 13 175.396 0.000 . 1 . . . . . 121 VAL C . 27838 1 540 . 1 . 1 137 137 VAL CA C 13 60.637 0.056 . 1 . . . . . 121 VAL CA . 27838 1 541 . 1 . 1 137 137 VAL CB C 13 33.913 0.000 . 1 . . . . . 121 VAL CB . 27838 1 542 . 1 . 1 137 137 VAL N N 15 129.226 0.002 . 1 . . . . . 121 VAL N . 27838 1 543 . 1 . 1 138 138 ARG H H 1 9.147 0.001 . 1 . . . . . 122 ARG H . 27838 1 544 . 1 . 1 138 138 ARG C C 13 176.039 0.000 . 1 . . . . . 122 ARG C . 27838 1 545 . 1 . 1 138 138 ARG CA C 13 55.206 0.000 . 1 . . . . . 122 ARG CA . 27838 1 546 . 1 . 1 138 138 ARG CB C 13 33.346 0.000 . 1 . . . . . 122 ARG CB . 27838 1 547 . 1 . 1 138 138 ARG N N 15 126.776 0.008 . 1 . . . . . 122 ARG N . 27838 1 548 . 1 . 1 139 139 ASP H H 1 9.527 0.001 . 1 . . . . . 123 ASP H . 27838 1 549 . 1 . 1 139 139 ASP C C 13 176.002 0.000 . 1 . . . . . 123 ASP C . 27838 1 550 . 1 . 1 139 139 ASP CA C 13 55.521 0.000 . 1 . . . . . 123 ASP CA . 27838 1 551 . 1 . 1 139 139 ASP CB C 13 39.732 0.000 . 1 . . . . . 123 ASP CB . 27838 1 552 . 1 . 1 139 139 ASP N N 15 128.672 0.013 . 1 . . . . . 123 ASP N . 27838 1 553 . 1 . 1 140 140 GLY H H 1 8.526 0.001 . 1 . . . . . 124 GLY H . 27838 1 554 . 1 . 1 140 140 GLY C C 13 173.849 0.000 . 1 . . . . . 124 GLY C . 27838 1 555 . 1 . 1 140 140 GLY CA C 13 45.710 0.000 . 1 . . . . . 124 GLY CA . 27838 1 556 . 1 . 1 140 140 GLY N N 15 102.576 0.005 . 1 . . . . . 124 GLY N . 27838 1 557 . 1 . 1 141 141 ARG H H 1 7.528 0.001 . 1 . . . . . 125 ARG H . 27838 1 558 . 1 . 1 141 141 ARG C C 13 175.535 0.000 . 1 . . . . . 125 ARG C . 27838 1 559 . 1 . 1 141 141 ARG CA C 13 53.704 0.000 . 1 . . . . . 125 ARG CA . 27838 1 560 . 1 . 1 141 141 ARG CB C 13 33.968 0.000 . 1 . . . . . 125 ARG CB . 27838 1 561 . 1 . 1 141 141 ARG N N 15 117.361 0.012 . 1 . . . . . 125 ARG N . 27838 1 562 . 1 . 1 142 142 ILE H H 1 9.257 0.001 . 1 . . . . . 126 ILE H . 27838 1 563 . 1 . 1 142 142 ILE C C 13 176.460 0.003 . 1 . . . . . 126 ILE C . 27838 1 564 . 1 . 1 142 142 ILE CA C 13 62.699 0.000 . 1 . . . . . 126 ILE CA . 27838 1 565 . 1 . 1 142 142 ILE CB C 13 38.939 0.000 . 1 . . . . . 126 ILE CB . 27838 1 566 . 1 . 1 142 142 ILE N N 15 122.169 0.012 . 1 . . . . . 126 ILE N . 27838 1 567 . 1 . 1 143 143 VAL H H 1 8.553 0.002 . 1 . . . . . 127 VAL H . 27838 1 568 . 1 . 1 143 143 VAL C C 13 177.352 0.000 . 1 . . . . . 127 VAL C . 27838 1 569 . 1 . 1 143 143 VAL N N 15 122.200 0.019 . 1 . . . . . 127 VAL N . 27838 1 570 . 1 . 1 147 147 THR H H 1 7.119 0.007 . 1 . . . . . 131 THR H . 27838 1 571 . 1 . 1 147 147 THR C C 13 171.653 0.000 . 1 . . . . . 131 THR C . 27838 1 572 . 1 . 1 147 147 THR CA C 13 58.679 0.000 . 1 . . . . . 131 THR CA . 27838 1 573 . 1 . 1 147 147 THR CB C 13 68.650 0.000 . 1 . . . . . 131 THR CB . 27838 1 574 . 1 . 1 147 147 THR N N 15 114.643 0.039 . 1 . . . . . 131 THR N . 27838 1 575 . 1 . 1 148 148 ILE H H 1 8.431 0.002 . 1 . . . . . 132 ILE H . 27838 1 576 . 1 . 1 148 148 ILE C C 13 173.757 0.000 . 1 . . . . . 132 ILE C . 27838 1 577 . 1 . 1 148 148 ILE CA C 13 62.866 0.000 . 1 . . . . . 132 ILE CA . 27838 1 578 . 1 . 1 148 148 ILE CB C 13 41.979 0.000 . 1 . . . . . 132 ILE CB . 27838 1 579 . 1 . 1 148 148 ILE N N 15 126.254 0.017 . 1 . . . . . 132 ILE N . 27838 1 580 . 1 . 1 149 149 SER H H 1 7.659 0.002 . 1 . . . . . 133 SER H . 27838 1 581 . 1 . 1 149 149 SER C C 13 174.385 0.000 . 1 . . . . . 133 SER C . 27838 1 582 . 1 . 1 149 149 SER CA C 13 57.036 0.000 . 1 . . . . . 133 SER CA . 27838 1 583 . 1 . 1 149 149 SER CB C 13 66.244 0.000 . 1 . . . . . 133 SER CB . 27838 1 584 . 1 . 1 149 149 SER N N 15 119.618 0.022 . 1 . . . . . 133 SER N . 27838 1 585 . 1 . 1 150 150 ASP H H 1 8.329 0.001 . 1 . . . . . 134 ASP H . 27838 1 586 . 1 . 1 150 150 ASP C C 13 175.765 0.007 . 1 . . . . . 134 ASP C . 27838 1 587 . 1 . 1 150 150 ASP CA C 13 52.194 0.000 . 1 . . . . . 134 ASP CA . 27838 1 588 . 1 . 1 150 150 ASP CB C 13 38.258 0.000 . 1 . . . . . 134 ASP CB . 27838 1 589 . 1 . 1 150 150 ASP N N 15 122.554 0.015 . 1 . . . . . 134 ASP N . 27838 1 590 . 1 . 1 151 151 ASN H H 1 8.195 0.002 . 1 . . . . . 135 ASN H . 27838 1 591 . 1 . 1 151 151 ASN C C 13 177.011 0.000 . 1 . . . . . 135 ASN C . 27838 1 592 . 1 . 1 151 151 ASN CA C 13 57.092 0.000 . 1 . . . . . 135 ASN CA . 27838 1 593 . 1 . 1 151 151 ASN CB C 13 38.546 0.000 . 1 . . . . . 135 ASN CB . 27838 1 594 . 1 . 1 151 151 ASN N N 15 122.297 0.006 . 1 . . . . . 135 ASN N . 27838 1 595 . 1 . 1 152 152 VAL H H 1 8.608 0.002 . 1 . . . . . 136 VAL H . 27838 1 596 . 1 . 1 152 152 VAL C C 13 178.544 0.000 . 1 . . . . . 136 VAL C . 27838 1 597 . 1 . 1 152 152 VAL CA C 13 67.139 0.000 . 1 . . . . . 136 VAL CA . 27838 1 598 . 1 . 1 152 152 VAL CB C 13 31.185 0.000 . 1 . . . . . 136 VAL CB . 27838 1 599 . 1 . 1 152 152 VAL N N 15 119.081 0.005 . 1 . . . . . 136 VAL N . 27838 1 600 . 1 . 1 153 153 THR H H 1 6.899 0.002 . 1 . . . . . 137 THR H . 27838 1 601 . 1 . 1 153 153 THR C C 13 176.341 0.000 . 1 . . . . . 137 THR C . 27838 1 602 . 1 . 1 153 153 THR CA C 13 66.639 0.000 . 1 . . . . . 137 THR CA . 27838 1 603 . 1 . 1 153 153 THR CB C 13 67.121 0.000 . 1 . . . . . 137 THR CB . 27838 1 604 . 1 . 1 153 153 THR N N 15 119.054 0.010 . 1 . . . . . 137 THR N . 27838 1 605 . 1 . 1 154 154 MET H H 1 6.862 0.001 . 1 . . . . . 138 MET H . 27838 1 606 . 1 . 1 154 154 MET C C 13 177.190 0.000 . 1 . . . . . 138 MET C . 27838 1 607 . 1 . 1 154 154 MET CA C 13 59.814 0.000 . 1 . . . . . 138 MET CA . 27838 1 608 . 1 . 1 154 154 MET CB C 13 32.314 0.000 . 1 . . . . . 138 MET CB . 27838 1 609 . 1 . 1 154 154 MET N N 15 121.669 0.017 . 1 . . . . . 138 MET N . 27838 1 610 . 1 . 1 155 155 LEU H H 1 8.054 0.001 . 1 . . . . . 139 LEU H . 27838 1 611 . 1 . 1 155 155 LEU C C 13 179.669 0.000 . 1 . . . . . 139 LEU C . 27838 1 612 . 1 . 1 155 155 LEU CA C 13 58.266 0.000 . 1 . . . . . 139 LEU CA . 27838 1 613 . 1 . 1 155 155 LEU CB C 13 40.012 0.000 . 1 . . . . . 139 LEU CB . 27838 1 614 . 1 . 1 155 155 LEU N N 15 117.780 0.006 . 1 . . . . . 139 LEU N . 27838 1 615 . 1 . 1 156 156 ALA H H 1 7.927 0.003 . 1 . . . . . 140 ALA H . 27838 1 616 . 1 . 1 156 156 ALA C C 13 181.949 0.000 . 1 . . . . . 140 ALA C . 27838 1 617 . 1 . 1 156 156 ALA CA C 13 54.938 0.000 . 1 . . . . . 140 ALA CA . 27838 1 618 . 1 . 1 156 156 ALA CB C 13 17.646 0.000 . 1 . . . . . 140 ALA CB . 27838 1 619 . 1 . 1 156 156 ALA N N 15 121.987 0.011 . 1 . . . . . 140 ALA N . 27838 1 620 . 1 . 1 157 157 GLN H H 1 7.917 0.002 . 1 . . . . . 141 GLN H . 27838 1 621 . 1 . 1 157 157 GLN C C 13 178.821 0.000 . 1 . . . . . 141 GLN C . 27838 1 622 . 1 . 1 157 157 GLN CA C 13 58.705 0.000 . 1 . . . . . 141 GLN CA . 27838 1 623 . 1 . 1 157 157 GLN CB C 13 28.394 0.000 . 1 . . . . . 141 GLN CB . 27838 1 624 . 1 . 1 157 157 GLN N N 15 119.447 0.018 . 1 . . . . . 141 GLN N . 27838 1 625 . 1 . 1 158 158 LEU H H 1 7.602 0.000 . 1 . . . . . 142 LEU H . 27838 1 626 . 1 . 1 158 158 LEU C C 13 177.133 0.000 . 1 . . . . . 142 LEU C . 27838 1 627 . 1 . 1 158 158 LEU CA C 13 55.640 0.000 . 1 . . . . . 142 LEU CA . 27838 1 628 . 1 . 1 158 158 LEU CB C 13 42.129 0.000 . 1 . . . . . 142 LEU CB . 27838 1 629 . 1 . 1 158 158 LEU N N 15 117.473 0.008 . 1 . . . . . 142 LEU N . 27838 1 630 . 1 . 1 159 159 GLY H H 1 7.668 0.002 . 1 . . . . . 143 GLY H . 27838 1 631 . 1 . 1 159 159 GLY C C 13 174.796 0.005 . 1 . . . . . 143 GLY C . 27838 1 632 . 1 . 1 159 159 GLY CA C 13 45.718 0.000 . 1 . . . . . 143 GLY CA . 27838 1 633 . 1 . 1 159 159 GLY N N 15 106.000 0.006 . 1 . . . . . 143 GLY N . 27838 1 634 . 1 . 1 160 160 VAL H H 1 7.700 0.001 . 1 . . . . . 144 VAL H . 27838 1 635 . 1 . 1 160 160 VAL C C 13 175.390 0.000 . 1 . . . . . 144 VAL C . 27838 1 636 . 1 . 1 160 160 VAL CA C 13 62.138 0.000 . 1 . . . . . 144 VAL CA . 27838 1 637 . 1 . 1 160 160 VAL CB C 13 32.580 0.000 . 1 . . . . . 144 VAL CB . 27838 1 638 . 1 . 1 160 160 VAL N N 15 120.553 0.012 . 1 . . . . . 144 VAL N . 27838 1 639 . 1 . 1 161 161 LYS H H 1 8.180 0.001 . 1 . . . . . 145 LYS H . 27838 1 640 . 1 . 1 161 161 LYS C C 13 175.779 0.000 . 1 . . . . . 145 LYS C . 27838 1 641 . 1 . 1 161 161 LYS CA C 13 55.825 0.000 . 1 . . . . . 145 LYS CA . 27838 1 642 . 1 . 1 161 161 LYS CB C 13 32.820 0.000 . 1 . . . . . 145 LYS CB . 27838 1 643 . 1 . 1 161 161 LYS N N 15 126.498 0.008 . 1 . . . . . 145 LYS N . 27838 1 644 . 1 . 1 162 162 ALA H H 1 8.075 0.000 . 1 . . . . . 146 ALA H . 27838 1 645 . 1 . 1 162 162 ALA C C 13 177.189 0.000 . 1 . . . . . 146 ALA C . 27838 1 646 . 1 . 1 162 162 ALA CA C 13 52.239 0.000 . 1 . . . . . 146 ALA CA . 27838 1 647 . 1 . 1 162 162 ALA CB C 13 19.632 0.000 . 1 . . . . . 146 ALA CB . 27838 1 648 . 1 . 1 162 162 ALA N N 15 126.206 0.010 . 1 . . . . . 146 ALA N . 27838 1 649 . 1 . 1 163 163 SER H H 1 8.080 0.001 . 1 . . . . . 147 SER H . 27838 1 650 . 1 . 1 163 163 SER C C 13 173.481 0.000 . 1 . . . . . 147 SER C . 27838 1 651 . 1 . 1 163 163 SER CA C 13 58.141 0.000 . 1 . . . . . 147 SER CA . 27838 1 652 . 1 . 1 163 163 SER CB C 13 64.470 0.000 . 1 . . . . . 147 SER CB . 27838 1 653 . 1 . 1 163 163 SER N N 15 115.919 0.007 . 1 . . . . . 147 SER N . 27838 1 654 . 1 . 1 164 164 LEU H H 1 7.665 0.000 . 1 . . . . . 148 LEU H . 27838 1 655 . 1 . 1 164 164 LEU C C 13 182.226 0.000 . 1 . . . . . 148 LEU C . 27838 1 656 . 1 . 1 164 164 LEU CA C 13 56.893 0.000 . 1 . . . . . 148 LEU CA . 27838 1 657 . 1 . 1 164 164 LEU CB C 13 42.883 0.000 . 1 . . . . . 148 LEU CB . 27838 1 658 . 1 . 1 164 164 LEU N N 15 129.543 0.008 . 1 . . . . . 148 LEU N . 27838 1 stop_ save_