data_16378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16378 _Entry.Title ; Chemical shift assignment of GtR34C from Geobacillus thermodenitrificans. North East Structural Genomics Consortium Target GtR34C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-06-29 _Entry.Accession_date 2009-06-29 _Entry.Last_release_date 2009-07-07 _Entry.Original_release_date 2009-07-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hsiau-Wei Lee . . . 16378 2 Huang Wang . . . 16378 3 Colleen Ciccosanti . . . 16378 4 Mei Jiang . . . 16378 5 R Nair . . . 16378 6 Burkhard Rost . . . 16378 7 Thomas Acton . B. . 16378 8 Rong Xiao . . . 16378 9 GVT Swapna . . . 16378 10 John Evertt . K. . 16378 11 Gaetano Montelione . T. . 16378 12 James Prestegard . H. . 16378 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 16378 . 'not applicable' 'University of Georgia' . 16378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16378 RDCs 2 16378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 324 16378 '15N chemical shifts' 76 16378 '1H chemical shifts' 523 16378 'residual dipolar couplings' 125 16378 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 . . 2009-07-07 2009-06-29 original author . 16378 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KL1 'BMRB Entry Tracking System' 16378 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 16378 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of GtR34C' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hsiau-Wei Lee . . . 16378 1 2 Gaetano Montelione . T. . 16378 1 3 James Prestegard . H. . 16378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16378 _Assembly.ID 1 _Assembly.Name GtR34C _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 9.50 _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 GtR34C 1 $GtR34C A . yes native no no . . . 16378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GtR34C _Entity.Sf_category entity _Entity.Sf_framecode GtR34C _Entity.Entry_ID 16378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GtR34C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNEAKGVYVMSVLPNMPAAG RLEAGDRIAAIDGQPINTSE QIVSYVREKQAGDRVRVTFI RDRKQHEAELVLKPFPHHPN QIGLGVTMNEAKGVYVMSVL PNMPAAGRLEAGDRIAAIDG QPINTSEQIVSYVREKQAGD RVRVTFIRDRKQHEAELVLK PFPHHPNQIGLGVT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'LEHHHHHH are at the C-terminal as part of Hig-Tag. It is not included in the coordinate file.' _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 174 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19278.225 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2KL1 . "Solution Structure Of Gtr34c From Geobacillus Thermodenitrificans. Northeast Structural Genomics Consortium Target Gtr34c" . . . . . 50.00 94 100.00 100.00 1.14e-54 . . . . 16378 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16378 1 2 . ASN . 16378 1 3 . GLU . 16378 1 4 . ALA . 16378 1 5 . LYS . 16378 1 6 . GLY . 16378 1 7 . VAL . 16378 1 8 . TYR . 16378 1 9 . VAL . 16378 1 10 . MET . 16378 1 11 . SER . 16378 1 12 . VAL . 16378 1 13 . LEU . 16378 1 14 . PRO . 16378 1 15 . ASN . 16378 1 16 . MET . 16378 1 17 . PRO . 16378 1 18 . ALA . 16378 1 19 . ALA . 16378 1 20 . GLY . 16378 1 21 . ARG . 16378 1 22 . LEU . 16378 1 23 . GLU . 16378 1 24 . ALA . 16378 1 25 . GLY . 16378 1 26 . ASP . 16378 1 27 . ARG . 16378 1 28 . ILE . 16378 1 29 . ALA . 16378 1 30 . ALA . 16378 1 31 . ILE . 16378 1 32 . ASP . 16378 1 33 . GLY . 16378 1 34 . GLN . 16378 1 35 . PRO . 16378 1 36 . ILE . 16378 1 37 . ASN . 16378 1 38 . THR . 16378 1 39 . SER . 16378 1 40 . GLU . 16378 1 41 . GLN . 16378 1 42 . ILE . 16378 1 43 . VAL . 16378 1 44 . SER . 16378 1 45 . TYR . 16378 1 46 . VAL . 16378 1 47 . ARG . 16378 1 48 . GLU . 16378 1 49 . LYS . 16378 1 50 . GLN . 16378 1 51 . ALA . 16378 1 52 . GLY . 16378 1 53 . ASP . 16378 1 54 . ARG . 16378 1 55 . VAL . 16378 1 56 . ARG . 16378 1 57 . VAL . 16378 1 58 . THR . 16378 1 59 . PHE . 16378 1 60 . ILE . 16378 1 61 . ARG . 16378 1 62 . ASP . 16378 1 63 . ARG . 16378 1 64 . LYS . 16378 1 65 . GLN . 16378 1 66 . HIS . 16378 1 67 . GLU . 16378 1 68 . ALA . 16378 1 69 . GLU . 16378 1 70 . LEU . 16378 1 71 . VAL . 16378 1 72 . LEU . 16378 1 73 . LYS . 16378 1 74 . PRO . 16378 1 75 . PHE . 16378 1 76 . PRO . 16378 1 77 . HIS . 16378 1 78 . HIS . 16378 1 79 . PRO . 16378 1 80 . ASN . 16378 1 81 . GLN . 16378 1 82 . ILE . 16378 1 83 . GLY . 16378 1 84 . LEU . 16378 1 85 . GLY . 16378 1 86 . VAL . 16378 1 87 . THR . 16378 1 88 . MET . 16378 1 89 . ASN . 16378 1 90 . GLU . 16378 1 91 . ALA . 16378 1 92 . LYS . 16378 1 93 . GLY . 16378 1 94 . VAL . 16378 1 95 . TYR . 16378 1 96 . VAL . 16378 1 97 . MET . 16378 1 98 . SER . 16378 1 99 . VAL . 16378 1 100 . LEU . 16378 1 101 . PRO . 16378 1 102 . ASN . 16378 1 103 . MET . 16378 1 104 . PRO . 16378 1 105 . ALA . 16378 1 106 . ALA . 16378 1 107 . GLY . 16378 1 108 . ARG . 16378 1 109 . LEU . 16378 1 110 . GLU . 16378 1 111 . ALA . 16378 1 112 . GLY . 16378 1 113 . ASP . 16378 1 114 . ARG . 16378 1 115 . ILE . 16378 1 116 . ALA . 16378 1 117 . ALA . 16378 1 118 . ILE . 16378 1 119 . ASP . 16378 1 120 . GLY . 16378 1 121 . GLN . 16378 1 122 . PRO . 16378 1 123 . ILE . 16378 1 124 . ASN . 16378 1 125 . THR . 16378 1 126 . SER . 16378 1 127 . GLU . 16378 1 128 . GLN . 16378 1 129 . ILE . 16378 1 130 . VAL . 16378 1 131 . SER . 16378 1 132 . TYR . 16378 1 133 . VAL . 16378 1 134 . ARG . 16378 1 135 . GLU . 16378 1 136 . LYS . 16378 1 137 . GLN . 16378 1 138 . ALA . 16378 1 139 . GLY . 16378 1 140 . ASP . 16378 1 141 . ARG . 16378 1 142 . VAL . 16378 1 143 . ARG . 16378 1 144 . VAL . 16378 1 145 . THR . 16378 1 146 . PHE . 16378 1 147 . ILE . 16378 1 148 . ARG . 16378 1 149 . ASP . 16378 1 150 . ARG . 16378 1 151 . LYS . 16378 1 152 . GLN . 16378 1 153 . HIS . 16378 1 154 . GLU . 16378 1 155 . ALA . 16378 1 156 . GLU . 16378 1 157 . LEU . 16378 1 158 . VAL . 16378 1 159 . LEU . 16378 1 160 . LYS . 16378 1 161 . PRO . 16378 1 162 . PHE . 16378 1 163 . PRO . 16378 1 164 . HIS . 16378 1 165 . HIS . 16378 1 166 . PRO . 16378 1 167 . ASN . 16378 1 168 . GLN . 16378 1 169 . ILE . 16378 1 170 . GLY . 16378 1 171 . LEU . 16378 1 172 . GLY . 16378 1 173 . VAL . 16378 1 174 . THR . 16378 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16378 1 . ASN 2 2 16378 1 . GLU 3 3 16378 1 . ALA 4 4 16378 1 . LYS 5 5 16378 1 . GLY 6 6 16378 1 . VAL 7 7 16378 1 . TYR 8 8 16378 1 . VAL 9 9 16378 1 . MET 10 10 16378 1 . SER 11 11 16378 1 . VAL 12 12 16378 1 . LEU 13 13 16378 1 . PRO 14 14 16378 1 . ASN 15 15 16378 1 . MET 16 16 16378 1 . PRO 17 17 16378 1 . ALA 18 18 16378 1 . ALA 19 19 16378 1 . GLY 20 20 16378 1 . ARG 21 21 16378 1 . LEU 22 22 16378 1 . GLU 23 23 16378 1 . ALA 24 24 16378 1 . GLY 25 25 16378 1 . ASP 26 26 16378 1 . ARG 27 27 16378 1 . ILE 28 28 16378 1 . ALA 29 29 16378 1 . ALA 30 30 16378 1 . ILE 31 31 16378 1 . ASP 32 32 16378 1 . GLY 33 33 16378 1 . GLN 34 34 16378 1 . PRO 35 35 16378 1 . ILE 36 36 16378 1 . ASN 37 37 16378 1 . THR 38 38 16378 1 . SER 39 39 16378 1 . GLU 40 40 16378 1 . GLN 41 41 16378 1 . ILE 42 42 16378 1 . VAL 43 43 16378 1 . SER 44 44 16378 1 . TYR 45 45 16378 1 . VAL 46 46 16378 1 . ARG 47 47 16378 1 . GLU 48 48 16378 1 . LYS 49 49 16378 1 . GLN 50 50 16378 1 . ALA 51 51 16378 1 . GLY 52 52 16378 1 . ASP 53 53 16378 1 . ARG 54 54 16378 1 . VAL 55 55 16378 1 . ARG 56 56 16378 1 . VAL 57 57 16378 1 . THR 58 58 16378 1 . PHE 59 59 16378 1 . ILE 60 60 16378 1 . ARG 61 61 16378 1 . ASP 62 62 16378 1 . ARG 63 63 16378 1 . LYS 64 64 16378 1 . GLN 65 65 16378 1 . HIS 66 66 16378 1 . GLU 67 67 16378 1 . ALA 68 68 16378 1 . GLU 69 69 16378 1 . LEU 70 70 16378 1 . VAL 71 71 16378 1 . LEU 72 72 16378 1 . LYS 73 73 16378 1 . PRO 74 74 16378 1 . PHE 75 75 16378 1 . PRO 76 76 16378 1 . HIS 77 77 16378 1 . HIS 78 78 16378 1 . PRO 79 79 16378 1 . ASN 80 80 16378 1 . GLN 81 81 16378 1 . ILE 82 82 16378 1 . GLY 83 83 16378 1 . LEU 84 84 16378 1 . GLY 85 85 16378 1 . VAL 86 86 16378 1 . THR 87 87 16378 1 . MET 88 88 16378 1 . ASN 89 89 16378 1 . GLU 90 90 16378 1 . ALA 91 91 16378 1 . LYS 92 92 16378 1 . GLY 93 93 16378 1 . VAL 94 94 16378 1 . TYR 95 95 16378 1 . VAL 96 96 16378 1 . MET 97 97 16378 1 . SER 98 98 16378 1 . VAL 99 99 16378 1 . LEU 100 100 16378 1 . PRO 101 101 16378 1 . ASN 102 102 16378 1 . MET 103 103 16378 1 . PRO 104 104 16378 1 . ALA 105 105 16378 1 . ALA 106 106 16378 1 . GLY 107 107 16378 1 . ARG 108 108 16378 1 . LEU 109 109 16378 1 . GLU 110 110 16378 1 . ALA 111 111 16378 1 . GLY 112 112 16378 1 . ASP 113 113 16378 1 . ARG 114 114 16378 1 . ILE 115 115 16378 1 . ALA 116 116 16378 1 . ALA 117 117 16378 1 . ILE 118 118 16378 1 . ASP 119 119 16378 1 . GLY 120 120 16378 1 . GLN 121 121 16378 1 . PRO 122 122 16378 1 . ILE 123 123 16378 1 . ASN 124 124 16378 1 . THR 125 125 16378 1 . SER 126 126 16378 1 . GLU 127 127 16378 1 . GLN 128 128 16378 1 . ILE 129 129 16378 1 . VAL 130 130 16378 1 . SER 131 131 16378 1 . TYR 132 132 16378 1 . VAL 133 133 16378 1 . ARG 134 134 16378 1 . GLU 135 135 16378 1 . LYS 136 136 16378 1 . GLN 137 137 16378 1 . ALA 138 138 16378 1 . GLY 139 139 16378 1 . ASP 140 140 16378 1 . ARG 141 141 16378 1 . VAL 142 142 16378 1 . ARG 143 143 16378 1 . VAL 144 144 16378 1 . THR 145 145 16378 1 . PHE 146 146 16378 1 . ILE 147 147 16378 1 . ARG 148 148 16378 1 . ASP 149 149 16378 1 . ARG 150 150 16378 1 . LYS 151 151 16378 1 . GLN 152 152 16378 1 . HIS 153 153 16378 1 . GLU 154 154 16378 1 . ALA 155 155 16378 1 . GLU 156 156 16378 1 . LEU 157 157 16378 1 . VAL 158 158 16378 1 . LEU 159 159 16378 1 . LYS 160 160 16378 1 . PRO 161 161 16378 1 . PHE 162 162 16378 1 . PRO 163 163 16378 1 . HIS 164 164 16378 1 . HIS 165 165 16378 1 . PRO 166 166 16378 1 . ASN 167 167 16378 1 . GLN 168 168 16378 1 . ILE 169 169 16378 1 . GLY 170 170 16378 1 . LEU 171 171 16378 1 . GLY 172 172 16378 1 . VAL 173 173 16378 1 . THR 174 174 16378 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 16378 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GtR34C . 33940 organism . 'Geobacillus thermodenitrificans' 'Geobacillus thermodenitrificans' . . Bacteria . Geobacillus thermodenitrificans . . . . . . . . . . . . . . . . . . . . . 16378 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 16378 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GtR34C . 'recombinant technology' 'Geobacillus thermodenitrificans' . . . Geobacillus thermodenitrificans . . . . . . . . . . . . . . . . 'pET 21-23C' . . . . . . 16378 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16378 _Sample.ID 1 _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 GtR34C '[U-100% 13C; U-100% 15N]' . . 1 $GtR34C . . 1.14 . . mM . . . . 16378 1 2 'sodium azide' 'natural abundance' . . . . . . 2 . . % . . . . 16378 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16378 1 4 CaCl 'natural abundance' . . . . . . 5 . . mM . . . . 16378 1 5 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16378 1 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16378 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16378 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16378 1 stop_ save_ save_PEG _Sample.Sf_category sample _Sample.Sf_framecode PEG _Sample.Entry_ID 16378 _Sample.ID 2 _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 GtR34C '[U-100% 13C; U-100% 15N]' . . 1 $GtR34C . . 1.14 . . mM . . . . 16378 2 2 'sodium azide' 'natural abundance' . . . . . . 2 . . % . . . . 16378 2 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16378 2 4 CaCl 'natural abundance' . . . . . . 5 . . mM . . . . 16378 2 5 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16378 2 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16378 2 7 'C12E5 PEG/Hexanol' 'natural abundance' . . . . . . 4.2 . . % . . . . 16378 2 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16378 2 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16378 2 stop_ save_ save_GEL _Sample.Sf_category sample _Sample.Sf_framecode GEL _Sample.Entry_ID 16378 _Sample.ID 3 _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 GtR34C '[U-100% 13C; U-100% 15N]' . . 1 $GtR34C . . 1.14 . . mM . . . . 16378 3 2 'sodium azide' 'natural abundance' . . . . . . 2 . . % . . . . 16378 3 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16378 3 4 CaCl 'natural abundance' . . . . . . 5 . . mM . . . . 16378 3 5 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 16378 3 6 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16378 3 7 'Negatively Charged Compressed Polyacrylamide Gel' 'natural abundance' . . . . . . 7 . . % . . . . 16378 3 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16378 3 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16378 3 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 16378 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 16378 1 pH 6.5 . pH 16378 1 pressure ambient . atm 16378 1 temperature 298 . K 16378 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16378 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16378 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16378 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16378 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16378 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16378 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16378 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16378 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16378 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16378 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16378 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16378 4 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16378 _Software.ID 5 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16378 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16378 5 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16378 _Software.ID 6 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16378 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16378 6 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 16378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'With Cold Probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16378 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 'With Cold Probe' . . 16378 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 16378 _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 . . . . . . . . . . . . . . . . 16378 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 13 '2D 15N HSQCTROSY' no . . . . . . . . . . 2 $PEG isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 1 14 '2D 15N HSQCTROSY' no . . . . . . . . . . 3 $GEL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16378 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 16378 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16378 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16378 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16378 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 16378 _Assigned_chem_shift_list.ID 1 _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' . . . 16378 1 2 '3D CBCA(CO)NH' . . . 16378 1 3 '3D C(CO)NH' . . . 16378 1 6 '3D HNCACB' . . . 16378 1 7 '3D HBHA(CO)NH' . . . 16378 1 8 '3D H(CCO)NH' . . . 16378 1 9 '3D HCCH-TOCSY' . . . 16378 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 16378 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASN HA H 1 4.686 0.04 . 1 . . . . 2 N HA . 16378 1 2 . 1 1 2 2 ASN HB2 H 1 2.836 0.04 . 2 . . . . 2 N QB . 16378 1 3 . 1 1 2 2 ASN HB3 H 1 2.836 0.04 . 2 . . . . 2 N QB . 16378 1 4 . 1 1 2 2 ASN C C 13 174.680 0.5 . 1 . . . . 2 N C . 16378 1 5 . 1 1 2 2 ASN CA C 13 53.665 0.5 . 1 . . . . 2 N CA . 16378 1 6 . 1 1 2 2 ASN CB C 13 38.589 0.5 . 1 . . . . 2 N CB . 16378 1 7 . 1 1 3 3 GLU H H 1 8.649 0.04 . 1 . . . . 3 E H . 16378 1 8 . 1 1 3 3 GLU HA H 1 4.248 0.04 . 1 . . . . 3 E HA . 16378 1 9 . 1 1 3 3 GLU HB2 H 1 2.001 0.04 . 2 . . . . 3 E QB . 16378 1 10 . 1 1 3 3 GLU HB3 H 1 2.001 0.04 . 2 . . . . 3 E QB . 16378 1 11 . 1 1 3 3 GLU HG2 H 1 2.278 0.04 . 2 . . . . 3 E QG . 16378 1 12 . 1 1 3 3 GLU HG3 H 1 2.278 0.04 . 2 . . . . 3 E QG . 16378 1 13 . 1 1 3 3 GLU C C 13 176.073 0.5 . 1 . . . . 3 E C . 16378 1 14 . 1 1 3 3 GLU CA C 13 57.083 0.5 . 1 . . . . 3 E CA . 16378 1 15 . 1 1 3 3 GLU CB C 13 30.167 0.5 . 1 . . . . 3 E CB . 16378 1 16 . 1 1 3 3 GLU CG C 13 36.482 0.5 . 1 . . . . 3 E CG . 16378 1 17 . 1 1 3 3 GLU N N 15 121.757 0.5 . 1 . . . . 3 E N . 16378 1 18 . 1 1 4 4 ALA H H 1 8.386 0.04 . 1 . . . . 4 A H . 16378 1 19 . 1 1 4 4 ALA HA H 1 4.381 0.04 . 1 . . . . 4 A HA . 16378 1 20 . 1 1 4 4 ALA HB1 H 1 1.378 0.04 . 1 . . . . 4 A QB . 16378 1 21 . 1 1 4 4 ALA HB2 H 1 1.378 0.04 . 1 . . . . 4 A QB . 16378 1 22 . 1 1 4 4 ALA HB3 H 1 1.378 0.04 . 1 . . . . 4 A QB . 16378 1 23 . 1 1 4 4 ALA C C 13 177.462 0.5 . 1 . . . . 4 A C . 16378 1 24 . 1 1 4 4 ALA CA C 13 52.301 0.5 . 1 . . . . 4 A CA . 16378 1 25 . 1 1 4 4 ALA CB C 13 19.282 0.5 . 1 . . . . 4 A CB . 16378 1 26 . 1 1 4 4 ALA N N 15 125.167 0.5 . 1 . . . . 4 A N . 16378 1 27 . 1 1 5 5 LYS H H 1 8.350 0.04 . 1 . . . . 5 K H . 16378 1 28 . 1 1 5 5 LYS HA H 1 4.414 0.04 . 1 . . . . 5 K HA . 16378 1 29 . 1 1 5 5 LYS HB2 H 1 1.853 0.04 . 2 . . . . 5 K QB . 16378 1 30 . 1 1 5 5 LYS HB3 H 1 1.853 0.04 . 2 . . . . 5 K QB . 16378 1 31 . 1 1 5 5 LYS HD2 H 1 1.694 0.04 . 2 . . . . 5 K QD . 16378 1 32 . 1 1 5 5 LYS HD3 H 1 1.694 0.04 . 2 . . . . 5 K QD . 16378 1 33 . 1 1 5 5 LYS HE2 H 1 3.001 0.04 . 2 . . . . 5 K QE . 16378 1 34 . 1 1 5 5 LYS HE3 H 1 3.001 0.04 . 2 . . . . 5 K QE . 16378 1 35 . 1 1 5 5 LYS HG2 H 1 1.482 0.04 . 2 . . . . 5 K QG . 16378 1 36 . 1 1 5 5 LYS HG3 H 1 1.482 0.04 . 2 . . . . 5 K QG . 16378 1 37 . 1 1 5 5 LYS C C 13 176.899 0.5 . 1 . . . . 5 K C . 16378 1 38 . 1 1 5 5 LYS CA C 13 56.528 0.5 . 1 . . . . 5 K CA . 16378 1 39 . 1 1 5 5 LYS CB C 13 33.721 0.5 . 1 . . . . 5 K CB . 16378 1 40 . 1 1 5 5 LYS CD C 13 29.115 0.5 . 1 . . . . 5 K CD . 16378 1 41 . 1 1 5 5 LYS CE C 13 42.263 0.5 . 1 . . . . 5 K CE . 16378 1 42 . 1 1 5 5 LYS CG C 13 24.695 0.5 . 1 . . . . 5 K CG . 16378 1 43 . 1 1 5 5 LYS N N 15 121.236 0.5 . 1 . . . . 5 K N . 16378 1 44 . 1 1 6 6 GLY H H 1 8.365 0.04 . 1 . . . . 6 G H . 16378 1 45 . 1 1 6 6 GLY HA2 H 1 4.151 0.04 . 2 . . . . 6 G HA2 . 16378 1 46 . 1 1 6 6 GLY HA3 H 1 3.995 0.04 . 2 . . . . 6 G HA3 . 16378 1 47 . 1 1 6 6 GLY CA C 13 44.642 0.5 . 1 . . . . 6 G CA . 16378 1 48 . 1 1 6 6 GLY N N 15 108.016 0.5 . 1 . . . . 6 G N . 16378 1 49 . 1 1 7 7 VAL H H 1 8.247 0.04 . 1 . . . . 7 V H . 16378 1 50 . 1 1 7 7 VAL HA H 1 4.357 0.04 . 1 . . . . 7 V HA . 16378 1 51 . 1 1 7 7 VAL HB H 1 1.822 0.04 . 1 . . . . 7 V HB . 16378 1 52 . 1 1 7 7 VAL HG11 H 1 0.843 0.04 . 2 . . . . 7 V QG1 . 16378 1 53 . 1 1 7 7 VAL HG12 H 1 0.843 0.04 . 2 . . . . 7 V QG1 . 16378 1 54 . 1 1 7 7 VAL HG13 H 1 0.843 0.04 . 2 . . . . 7 V QG1 . 16378 1 55 . 1 1 7 7 VAL HG21 H 1 0.658 0.04 . 2 . . . . 7 V QG2 . 16378 1 56 . 1 1 7 7 VAL HG22 H 1 0.658 0.04 . 2 . . . . 7 V QG2 . 16378 1 57 . 1 1 7 7 VAL HG23 H 1 0.658 0.04 . 2 . . . . 7 V QG2 . 16378 1 58 . 1 1 7 7 VAL C C 13 174.409 0.5 . 1 . . . . 7 V C . 16378 1 59 . 1 1 7 7 VAL CA C 13 61.144 0.5 . 1 . . . . 7 V CA . 16378 1 60 . 1 1 7 7 VAL CG1 C 13 22.758 0.5 . 2 . . . . 7 V CG1 . 16378 1 61 . 1 1 7 7 VAL CG2 C 13 21.318 0.5 . 2 . . . . 7 V CG2 . 16378 1 62 . 1 1 7 7 VAL N N 15 118.421 0.5 . 1 . . . . 7 V N . 16378 1 63 . 1 1 8 8 TYR H H 1 9.029 0.04 . 1 . . . . 8 Y H . 16378 1 64 . 1 1 8 8 TYR HA H 1 4.886 0.04 . 1 . . . . 8 Y HA . 16378 1 65 . 1 1 8 8 TYR HB2 H 1 2.741 0.04 . 2 . . . . 8 Y QB . 16378 1 66 . 1 1 8 8 TYR HB3 H 1 2.741 0.04 . 2 . . . . 8 Y QB . 16378 1 67 . 1 1 8 8 TYR HD1 H 1 6.945 0.04 . 3 . . . . 8 Y QD . 16378 1 68 . 1 1 8 8 TYR HD2 H 1 6.945 0.04 . 3 . . . . 8 Y QD . 16378 1 69 . 1 1 8 8 TYR HE1 H 1 6.811 0.04 . 3 . . . . 8 Y QE . 16378 1 70 . 1 1 8 8 TYR HE2 H 1 6.811 0.04 . 3 . . . . 8 Y QE . 16378 1 71 . 1 1 8 8 TYR C C 13 175.284 0.5 . 1 . . . . 8 Y C . 16378 1 72 . 1 1 8 8 TYR CA C 13 58.398 0.5 . 1 . . . . 8 Y CA . 16378 1 73 . 1 1 8 8 TYR CB C 13 40.878 0.5 . 1 . . . . 8 Y CB . 16378 1 74 . 1 1 8 8 TYR CD1 C 13 133.495 0.5 . 3 . . . . 8 Y CD1 . 16378 1 75 . 1 1 8 8 TYR N N 15 126.127 0.5 . 1 . . . . 8 Y N . 16378 1 76 . 1 1 9 9 VAL H H 1 8.817 0.04 . 1 . . . . 9 V H . 16378 1 77 . 1 1 9 9 VAL HA H 1 3.944 0.04 . 1 . . . . 9 V HA . 16378 1 78 . 1 1 9 9 VAL HB H 1 2.182 0.04 . 1 . . . . 9 V HB . 16378 1 79 . 1 1 9 9 VAL HG11 H 1 0.787 0.04 . 2 . . . . 9 V QG1 . 16378 1 80 . 1 1 9 9 VAL HG12 H 1 0.787 0.04 . 2 . . . . 9 V QG1 . 16378 1 81 . 1 1 9 9 VAL HG13 H 1 0.787 0.04 . 2 . . . . 9 V QG1 . 16378 1 82 . 1 1 9 9 VAL HG21 H 1 0.594 0.04 . 2 . . . . 9 V QG2 . 16378 1 83 . 1 1 9 9 VAL HG22 H 1 0.594 0.04 . 2 . . . . 9 V QG2 . 16378 1 84 . 1 1 9 9 VAL HG23 H 1 0.594 0.04 . 2 . . . . 9 V QG2 . 16378 1 85 . 1 1 9 9 VAL C C 13 175.733 0.5 . 1 . . . . 9 V C . 16378 1 86 . 1 1 9 9 VAL CA C 13 62.886 0.5 . 1 . . . . 9 V CA . 16378 1 87 . 1 1 9 9 VAL CB C 13 32.104 0.5 . 1 . . . . 9 V CB . 16378 1 88 . 1 1 9 9 VAL CG1 C 13 22.128 0.5 . 2 . . . . 9 V CG1 . 16378 1 89 . 1 1 9 9 VAL CG2 C 13 22.256 0.5 . 2 . . . . 9 V CG2 . 16378 1 90 . 1 1 9 9 VAL N N 15 122.661 0.5 . 1 . . . . 9 V N . 16378 1 91 . 1 1 10 10 MET H H 1 9.246 0.04 . 1 . . . . 10 M H . 16378 1 92 . 1 1 10 10 MET HA H 1 4.663 0.04 . 1 . . . . 10 M HA . 16378 1 93 . 1 1 10 10 MET HB2 H 1 2.055 0.04 . 2 . . . . 10 M HB2 . 16378 1 94 . 1 1 10 10 MET HB3 H 1 1.817 0.04 . 2 . . . . 10 M HB3 . 16378 1 95 . 1 1 10 10 MET HG2 H 1 2.577 0.04 . 2 . . . . 10 M HG2 . 16378 1 96 . 1 1 10 10 MET HG3 H 1 2.404 0.04 . 2 . . . . 10 M HG3 . 16378 1 97 . 1 1 10 10 MET C C 13 176.094 0.5 . 1 . . . . 10 M C . 16378 1 98 . 1 1 10 10 MET CA C 13 56.000 0.5 . 1 . . . . 10 M CA . 16378 1 99 . 1 1 10 10 MET CB C 13 32.697 0.5 . 1 . . . . 10 M CB . 16378 1 100 . 1 1 10 10 MET CG C 13 31.885 0.5 . 1 . . . . 10 M CG . 16378 1 101 . 1 1 10 10 MET N N 15 128.567 0.5 . 1 . . . . 10 M N . 16378 1 102 . 1 1 11 11 SER H H 1 7.616 0.04 . 1 . . . . 11 S H . 16378 1 103 . 1 1 11 11 SER HA H 1 4.542 0.04 . 1 . . . . 11 S HA . 16378 1 104 . 1 1 11 11 SER HB2 H 1 3.824 0.04 . 2 . . . . 11 S QB . 16378 1 105 . 1 1 11 11 SER HB3 H 1 3.824 0.04 . 2 . . . . 11 S QB . 16378 1 106 . 1 1 11 11 SER C C 13 171.288 0.5 . 1 . . . . 11 S C . 16378 1 107 . 1 1 11 11 SER CA C 13 57.470 0.5 . 1 . . . . 11 S CA . 16378 1 108 . 1 1 11 11 SER CB C 13 64.980 0.5 . 1 . . . . 11 S CB . 16378 1 109 . 1 1 11 11 SER N N 15 111.067 0.5 . 1 . . . . 11 S N . 16378 1 110 . 1 1 12 12 VAL H H 1 8.501 0.04 . 1 . . . . 12 V H . 16378 1 111 . 1 1 12 12 VAL HA H 1 4.489 0.04 . 1 . . . . 12 V HA . 16378 1 112 . 1 1 12 12 VAL HB H 1 1.835 0.04 . 1 . . . . 12 V HB . 16378 1 113 . 1 1 12 12 VAL HG11 H 1 0.763 0.04 . 2 . . . . 12 V QG1 . 16378 1 114 . 1 1 12 12 VAL HG12 H 1 0.763 0.04 . 2 . . . . 12 V QG1 . 16378 1 115 . 1 1 12 12 VAL HG13 H 1 0.763 0.04 . 2 . . . . 12 V QG1 . 16378 1 116 . 1 1 12 12 VAL HG21 H 1 0.619 0.04 . 2 . . . . 12 V QG2 . 16378 1 117 . 1 1 12 12 VAL HG22 H 1 0.619 0.04 . 2 . . . . 12 V QG2 . 16378 1 118 . 1 1 12 12 VAL HG23 H 1 0.619 0.04 . 2 . . . . 12 V QG2 . 16378 1 119 . 1 1 12 12 VAL C C 13 175.719 0.5 . 1 . . . . 12 V C . 16378 1 120 . 1 1 12 12 VAL CA C 13 61.185 0.5 . 1 . . . . 12 V CA . 16378 1 121 . 1 1 12 12 VAL CB C 13 34.424 0.5 . 1 . . . . 12 V CB . 16378 1 122 . 1 1 12 12 VAL CG1 C 13 21.225 0.5 . 2 . . . . 12 V CG1 . 16378 1 123 . 1 1 12 12 VAL CG2 C 13 20.625 0.5 . 2 . . . . 12 V CG2 . 16378 1 124 . 1 1 12 12 VAL N N 15 120.040 0.5 . 1 . . . . 12 V N . 16378 1 125 . 1 1 13 13 LEU H H 1 8.324 0.04 . 1 . . . . 13 L H . 16378 1 126 . 1 1 13 13 LEU HA H 1 4.575 0.04 . 1 . . . . 13 L HA . 16378 1 127 . 1 1 13 13 LEU HB2 H 1 1.610 0.04 . 2 . . . . 13 L HB2 . 16378 1 128 . 1 1 13 13 LEU HB3 H 1 1.406 0.04 . 2 . . . . 13 L HB3 . 16378 1 129 . 1 1 13 13 LEU HD11 H 1 0.893 0.04 . 2 . . . . 13 L QD1 . 16378 1 130 . 1 1 13 13 LEU HD12 H 1 0.893 0.04 . 2 . . . . 13 L QD1 . 16378 1 131 . 1 1 13 13 LEU HD13 H 1 0.893 0.04 . 2 . . . . 13 L QD1 . 16378 1 132 . 1 1 13 13 LEU HD21 H 1 0.909 0.04 . 2 . . . . 13 L QD2 . 16378 1 133 . 1 1 13 13 LEU HD22 H 1 0.909 0.04 . 2 . . . . 13 L QD2 . 16378 1 134 . 1 1 13 13 LEU HD23 H 1 0.909 0.04 . 2 . . . . 13 L QD2 . 16378 1 135 . 1 1 13 13 LEU CA C 13 53.336 0.5 . 1 . . . . 13 L CA . 16378 1 136 . 1 1 13 13 LEU CB C 13 41.551 0.5 . 1 . . . . 13 L CB . 16378 1 137 . 1 1 13 13 LEU CD1 C 13 25.075 0.5 . 2 . . . . 13 L CD1 . 16378 1 138 . 1 1 13 13 LEU CD2 C 13 23.829 0.5 . 2 . . . . 13 L CD2 . 16378 1 139 . 1 1 13 13 LEU N N 15 129.751 0.5 . 1 . . . . 13 L N . 16378 1 140 . 1 1 14 14 PRO HA H 1 4.369 0.04 . 1 . . . . 14 P HA . 16378 1 141 . 1 1 14 14 PRO HB2 H 1 2.293 0.04 . 2 . . . . 14 P HB2 . 16378 1 142 . 1 1 14 14 PRO HB3 H 1 1.902 0.04 . 2 . . . . 14 P HB3 . 16378 1 143 . 1 1 14 14 PRO HD2 H 1 3.947 0.04 . 2 . . . . 14 P HD2 . 16378 1 144 . 1 1 14 14 PRO HG2 H 1 2.072 0.04 . 2 . . . . 14 P QG . 16378 1 145 . 1 1 14 14 PRO HG3 H 1 2.072 0.04 . 2 . . . . 14 P QG . 16378 1 146 . 1 1 14 14 PRO C C 13 176.646 0.5 . 1 . . . . 14 P C . 16378 1 147 . 1 1 14 14 PRO CA C 13 63.060 0.5 . 1 . . . . 14 P CA . 16378 1 148 . 1 1 14 14 PRO CB C 13 32.172 0.5 . 1 . . . . 14 P CB . 16378 1 149 . 1 1 14 14 PRO CD C 13 50.717 0.5 . 1 . . . . 14 P CD . 16378 1 150 . 1 1 14 14 PRO CG C 13 27.373 0.5 . 1 . . . . 14 P CG . 16378 1 151 . 1 1 15 15 ASN H H 1 8.748 0.04 . 1 . . . . 15 N H . 16378 1 152 . 1 1 15 15 ASN HA H 1 4.459 0.04 . 1 . . . . 15 N HA . 16378 1 153 . 1 1 15 15 ASN HB2 H 1 2.933 0.04 . 2 . . . . 15 N QB . 16378 1 154 . 1 1 15 15 ASN HB3 H 1 2.933 0.04 . 2 . . . . 15 N QB . 16378 1 155 . 1 1 15 15 ASN HD21 H 1 7.598 0.04 . 2 . . . . 15 N HD21 . 16378 1 156 . 1 1 15 15 ASN HD22 H 1 6.919 0.04 . 2 . . . . 15 N HD22 . 16378 1 157 . 1 1 15 15 ASN C C 13 173.812 0.5 . 1 . . . . 15 N C . 16378 1 158 . 1 1 15 15 ASN CA C 13 53.927 0.5 . 1 . . . . 15 N CA . 16378 1 159 . 1 1 15 15 ASN CB C 13 37.517 0.5 . 1 . . . . 15 N CB . 16378 1 160 . 1 1 15 15 ASN N N 15 113.165 0.5 . 1 . . . . 15 N N . 16378 1 161 . 1 1 15 15 ASN ND2 N 15 113.119 0.5 . 1 . . . . 15 N ND2 . 16378 1 162 . 1 1 16 16 MET H H 1 7.037 0.04 . 1 . . . . 16 M H . 16378 1 163 . 1 1 16 16 MET HA H 1 5.217 0.04 . 1 . . . . 16 M HA . 16378 1 164 . 1 1 16 16 MET HB2 H 1 2.062 0.04 . 2 . . . . 16 M QB . 16378 1 165 . 1 1 16 16 MET HB3 H 1 2.062 0.04 . 2 . . . . 16 M QB . 16378 1 166 . 1 1 16 16 MET HG2 H 1 2.354 0.04 . 2 . . . . 16 M HG2 . 16378 1 167 . 1 1 16 16 MET HG3 H 1 2.250 0.04 . 2 . . . . 16 M HG3 . 16378 1 168 . 1 1 16 16 MET CA C 13 52.844 0.5 . 1 . . . . 16 M CA . 16378 1 169 . 1 1 16 16 MET CB C 13 32.706 0.5 . 1 . . . . 16 M CB . 16378 1 170 . 1 1 16 16 MET N N 15 117.783 0.5 . 1 . . . . 16 M N . 16378 1 171 . 1 1 17 17 PRO HA H 1 4.300 0.04 . 1 . . . . 17 P HA . 16378 1 172 . 1 1 17 17 PRO HB2 H 1 2.585 0.04 . 2 . . . . 17 P HB2 . 16378 1 173 . 1 1 17 17 PRO HB3 H 1 1.875 0.04 . 2 . . . . 17 P HB3 . 16378 1 174 . 1 1 17 17 PRO HD2 H 1 3.819 0.04 . 2 . . . . 17 P HD2 . 16378 1 175 . 1 1 17 17 PRO HD3 H 1 3.469 0.04 . 2 . . . . 17 P HD3 . 16378 1 176 . 1 1 17 17 PRO HG2 H 1 2.515 0.04 . 2 . . . . 17 P HG2 . 16378 1 177 . 1 1 17 17 PRO HG3 H 1 2.201 0.04 . 2 . . . . 17 P HG3 . 16378 1 178 . 1 1 17 17 PRO C C 13 176.365 0.5 . 1 . . . . 17 P C . 16378 1 179 . 1 1 17 17 PRO CA C 13 66.084 0.5 . 1 . . . . 17 P CA . 16378 1 180 . 1 1 17 17 PRO CB C 13 33.280 0.5 . 1 . . . . 17 P CB . 16378 1 181 . 1 1 17 17 PRO CD C 13 51.086 0.5 . 1 . . . . 17 P CD . 16378 1 182 . 1 1 17 17 PRO CG C 13 29.207 0.5 . 1 . . . . 17 P CG . 16378 1 183 . 1 1 18 18 ALA H H 1 7.947 0.04 . 1 . . . . 18 A H . 16378 1 184 . 1 1 18 18 ALA HA H 1 4.028 0.04 . 1 . . . . 18 A HA . 16378 1 185 . 1 1 18 18 ALA HB1 H 1 1.190 0.04 . 1 . . . . 18 A QB . 16378 1 186 . 1 1 18 18 ALA HB2 H 1 1.190 0.04 . 1 . . . . 18 A QB . 16378 1 187 . 1 1 18 18 ALA HB3 H 1 1.190 0.04 . 1 . . . . 18 A QB . 16378 1 188 . 1 1 18 18 ALA C C 13 177.047 0.5 . 1 . . . . 18 A C . 16378 1 189 . 1 1 18 18 ALA CA C 13 53.088 0.5 . 1 . . . . 18 A CA . 16378 1 190 . 1 1 18 18 ALA CB C 13 19.788 0.5 . 1 . . . . 18 A CB . 16378 1 191 . 1 1 18 18 ALA N N 15 114.393 0.5 . 1 . . . . 18 A N . 16378 1 192 . 1 1 19 19 ALA H H 1 7.723 0.04 . 1 . . . . 19 A H . 16378 1 193 . 1 1 19 19 ALA HA H 1 4.026 0.04 . 1 . . . . 19 A HA . 16378 1 194 . 1 1 19 19 ALA HB1 H 1 1.575 0.04 . 1 . . . . 19 A QB . 16378 1 195 . 1 1 19 19 ALA HB2 H 1 1.575 0.04 . 1 . . . . 19 A QB . 16378 1 196 . 1 1 19 19 ALA HB3 H 1 1.575 0.04 . 1 . . . . 19 A QB . 16378 1 197 . 1 1 19 19 ALA C C 13 178.641 0.5 . 1 . . . . 19 A C . 16378 1 198 . 1 1 19 19 ALA CA C 13 54.402 0.5 . 1 . . . . 19 A CA . 16378 1 199 . 1 1 19 19 ALA CB C 13 17.896 0.5 . 1 . . . . 19 A CB . 16378 1 200 . 1 1 19 19 ALA N N 15 124.141 0.5 . 1 . . . . 19 A N . 16378 1 201 . 1 1 20 20 GLY H H 1 9.210 0.04 . 1 . . . . 20 G H . 16378 1 202 . 1 1 20 20 GLY HA2 H 1 4.218 0.04 . 2 . . . . 20 G HA2 . 16378 1 203 . 1 1 20 20 GLY HA3 H 1 3.761 0.04 . 2 . . . . 20 G HA3 . 16378 1 204 . 1 1 20 20 GLY C C 13 173.843 0.5 . 1 . . . . 20 G C . 16378 1 205 . 1 1 20 20 GLY CA C 13 45.594 0.5 . 1 . . . . 20 G CA . 16378 1 206 . 1 1 20 20 GLY N N 15 113.422 0.5 . 1 . . . . 20 G N . 16378 1 207 . 1 1 21 21 ARG H H 1 8.273 0.04 . 1 . . . . 21 R H . 16378 1 208 . 1 1 21 21 ARG HA H 1 4.568 0.04 . 1 . . . . 21 R HA . 16378 1 209 . 1 1 21 21 ARG HB2 H 1 1.577 0.04 . 2 . . . . 21 R QB . 16378 1 210 . 1 1 21 21 ARG HB3 H 1 1.577 0.04 . 2 . . . . 21 R QB . 16378 1 211 . 1 1 21 21 ARG HD2 H 1 3.229 0.04 . 2 . . . . 21 R QD . 16378 1 212 . 1 1 21 21 ARG HD3 H 1 3.229 0.04 . 2 . . . . 21 R QD . 16378 1 213 . 1 1 21 21 ARG HG2 H 1 1.625 0.04 . 2 . . . . 21 R QG . 16378 1 214 . 1 1 21 21 ARG HG3 H 1 1.625 0.04 . 2 . . . . 21 R QG . 16378 1 215 . 1 1 21 21 ARG C C 13 175.470 0.5 . 1 . . . . 21 R C . 16378 1 216 . 1 1 21 21 ARG CA C 13 56.459 0.5 . 1 . . . . 21 R CA . 16378 1 217 . 1 1 21 21 ARG CB C 13 32.101 0.5 . 1 . . . . 21 R CB . 16378 1 218 . 1 1 21 21 ARG CD C 13 42.622 0.5 . 1 . . . . 21 R CD . 16378 1 219 . 1 1 21 21 ARG CG C 13 26.841 0.5 . 1 . . . . 21 R CG . 16378 1 220 . 1 1 21 21 ARG N N 15 118.680 0.5 . 1 . . . . 21 R N . 16378 1 221 . 1 1 22 22 LEU H H 1 8.051 0.04 . 1 . . . . 22 L H . 16378 1 222 . 1 1 22 22 LEU HA H 1 4.068 0.04 . 1 . . . . 22 L HA . 16378 1 223 . 1 1 22 22 LEU HB2 H 1 1.171 0.04 . 2 . . . . 22 L QB . 16378 1 224 . 1 1 22 22 LEU HB3 H 1 1.171 0.04 . 2 . . . . 22 L QB . 16378 1 225 . 1 1 22 22 LEU HD11 H 1 0.502 0.04 . 2 . . . . 22 L QD1 . 16378 1 226 . 1 1 22 22 LEU HD12 H 1 0.502 0.04 . 2 . . . . 22 L QD1 . 16378 1 227 . 1 1 22 22 LEU HD13 H 1 0.502 0.04 . 2 . . . . 22 L QD1 . 16378 1 228 . 1 1 22 22 LEU HD21 H 1 0.000 0.04 . 2 . . . . 22 L QD2 . 16378 1 229 . 1 1 22 22 LEU HD22 H 1 0.000 0.04 . 2 . . . . 22 L QD2 . 16378 1 230 . 1 1 22 22 LEU HD23 H 1 0.000 0.04 . 2 . . . . 22 L QD2 . 16378 1 231 . 1 1 22 22 LEU HG H 1 1.045 0.04 . 1 . . . . 22 L HG . 16378 1 232 . 1 1 22 22 LEU C C 13 173.868 0.5 . 1 . . . . 22 L C . 16378 1 233 . 1 1 22 22 LEU CA C 13 52.990 0.5 . 1 . . . . 22 L CA . 16378 1 234 . 1 1 22 22 LEU CB C 13 44.086 0.5 . 1 . . . . 22 L CB . 16378 1 235 . 1 1 22 22 LEU CD1 C 13 25.601 0.5 . 2 . . . . 22 L CD1 . 16378 1 236 . 1 1 22 22 LEU CD2 C 13 23.092 0.5 . 2 . . . . 22 L CD2 . 16378 1 237 . 1 1 22 22 LEU CG C 13 27.966 0.5 . 1 . . . . 22 L CG . 16378 1 238 . 1 1 22 22 LEU N N 15 117.587 0.5 . 1 . . . . 22 L N . 16378 1 239 . 1 1 23 23 GLU H H 1 8.860 0.04 . 1 . . . . 23 E H . 16378 1 240 . 1 1 23 23 GLU HA H 1 4.375 0.04 . 1 . . . . 23 E HA . 16378 1 241 . 1 1 23 23 GLU HB2 H 1 1.909 0.04 . 2 . . . . 23 E HB2 . 16378 1 242 . 1 1 23 23 GLU HB3 H 1 1.594 0.04 . 2 . . . . 23 E HB3 . 16378 1 243 . 1 1 23 23 GLU HG2 H 1 2.091 0.04 . 2 . . . . 23 E QG . 16378 1 244 . 1 1 23 23 GLU HG3 H 1 2.091 0.04 . 2 . . . . 23 E QG . 16378 1 245 . 1 1 23 23 GLU C C 13 175.050 0.5 . 1 . . . . 23 E C . 16378 1 246 . 1 1 23 23 GLU CA C 13 54.161 0.5 . 1 . . . . 23 E CA . 16378 1 247 . 1 1 23 23 GLU CB C 13 34.040 0.5 . 1 . . . . 23 E CB . 16378 1 248 . 1 1 23 23 GLU CG C 13 35.768 0.5 . 1 . . . . 23 E CG . 16378 1 249 . 1 1 23 23 GLU N N 15 119.047 0.5 . 1 . . . . 23 E N . 16378 1 250 . 1 1 24 24 ALA H H 1 8.556 0.04 . 1 . . . . 24 A H . 16378 1 251 . 1 1 24 24 ALA HA H 1 3.730 0.04 . 1 . . . . 24 A HA . 16378 1 252 . 1 1 24 24 ALA HB1 H 1 1.296 0.04 . 1 . . . . 24 A QB . 16378 1 253 . 1 1 24 24 ALA HB2 H 1 1.296 0.04 . 1 . . . . 24 A QB . 16378 1 254 . 1 1 24 24 ALA HB3 H 1 1.296 0.04 . 1 . . . . 24 A QB . 16378 1 255 . 1 1 24 24 ALA C C 13 179.085 0.5 . 1 . . . . 24 A C . 16378 1 256 . 1 1 24 24 ALA CA C 13 53.391 0.5 . 1 . . . . 24 A CA . 16378 1 257 . 1 1 24 24 ALA CB C 13 18.089 0.5 . 1 . . . . 24 A CB . 16378 1 258 . 1 1 24 24 ALA N N 15 122.243 0.5 . 1 . . . . 24 A N . 16378 1 259 . 1 1 25 25 GLY H H 1 9.168 0.04 . 1 . . . . 25 G H . 16378 1 260 . 1 1 25 25 GLY HA2 H 1 4.543 0.04 . 2 . . . . 25 G HA2 . 16378 1 261 . 1 1 25 25 GLY HA3 H 1 3.646 0.04 . 2 . . . . 25 G HA3 . 16378 1 262 . 1 1 25 25 GLY C C 13 175.011 0.5 . 1 . . . . 25 G C . 16378 1 263 . 1 1 25 25 GLY CA C 13 44.814 0.5 . 1 . . . . 25 G CA . 16378 1 264 . 1 1 25 25 GLY N N 15 113.135 0.5 . 1 . . . . 25 G N . 16378 1 265 . 1 1 26 26 ASP H H 1 8.096 0.04 . 1 . . . . 26 D H . 16378 1 266 . 1 1 26 26 ASP HA H 1 4.872 0.04 . 1 . . . . 26 D HA . 16378 1 267 . 1 1 26 26 ASP HB2 H 1 2.522 0.04 . 2 . . . . 26 D HB2 . 16378 1 268 . 1 1 26 26 ASP HB3 H 1 2.200 0.04 . 2 . . . . 26 D HB3 . 16378 1 269 . 1 1 26 26 ASP C C 13 175.144 0.5 . 1 . . . . 26 D C . 16378 1 270 . 1 1 26 26 ASP CA C 13 55.515 0.5 . 1 . . . . 26 D CA . 16378 1 271 . 1 1 26 26 ASP CB C 13 41.679 0.5 . 1 . . . . 26 D CB . 16378 1 272 . 1 1 26 26 ASP N N 15 122.956 0.5 . 1 . . . . 26 D N . 16378 1 273 . 1 1 27 27 ARG H H 1 8.432 0.04 . 1 . . . . 27 R H . 16378 1 274 . 1 1 27 27 ARG HA H 1 4.819 0.04 . 1 . . . . 27 R HA . 16378 1 275 . 1 1 27 27 ARG HB2 H 1 1.673 0.04 . 2 . . . . 27 R HB2 . 16378 1 276 . 1 1 27 27 ARG HB3 H 1 1.386 0.04 . 2 . . . . 27 R HB3 . 16378 1 277 . 1 1 27 27 ARG HD2 H 1 3.134 0.04 . 2 . . . . 27 R HD2 . 16378 1 278 . 1 1 27 27 ARG HD3 H 1 2.854 0.04 . 2 . . . . 27 R HD3 . 16378 1 279 . 1 1 27 27 ARG HG2 H 1 0.945 0.04 . 2 . . . . 27 R QG . 16378 1 280 . 1 1 27 27 ARG HG3 H 1 0.945 0.04 . 2 . . . . 27 R QG . 16378 1 281 . 1 1 27 27 ARG C C 13 176.926 0.5 . 1 . . . . 27 R C . 16378 1 282 . 1 1 27 27 ARG CA C 13 54.124 0.5 . 1 . . . . 27 R CA . 16378 1 283 . 1 1 27 27 ARG CB C 13 33.042 0.5 . 1 . . . . 27 R CB . 16378 1 284 . 1 1 27 27 ARG CD C 13 43.483 0.5 . 1 . . . . 27 R CD . 16378 1 285 . 1 1 27 27 ARG CG C 13 27.943 0.5 . 1 . . . . 27 R CG . 16378 1 286 . 1 1 27 27 ARG N N 15 119.925 0.5 . 1 . . . . 27 R N . 16378 1 287 . 1 1 28 28 ILE H H 1 9.031 0.04 . 1 . . . . 28 I H . 16378 1 288 . 1 1 28 28 ILE HA H 1 3.979 0.04 . 1 . . . . 28 I HA . 16378 1 289 . 1 1 28 28 ILE HB H 1 1.657 0.04 . 1 . . . . 28 I HB . 16378 1 290 . 1 1 28 28 ILE HD11 H 1 0.579 0.04 . 1 . . . . 28 I QD1 . 16378 1 291 . 1 1 28 28 ILE HD12 H 1 0.579 0.04 . 1 . . . . 28 I QD1 . 16378 1 292 . 1 1 28 28 ILE HD13 H 1 0.579 0.04 . 1 . . . . 28 I QD1 . 16378 1 293 . 1 1 28 28 ILE HG21 H 1 0.762 0.04 . 1 . . . . 28 I QG2 . 16378 1 294 . 1 1 28 28 ILE HG22 H 1 0.762 0.04 . 1 . . . . 28 I QG2 . 16378 1 295 . 1 1 28 28 ILE HG23 H 1 0.762 0.04 . 1 . . . . 28 I QG2 . 16378 1 296 . 1 1 28 28 ILE C C 13 173.621 0.5 . 1 . . . . 28 I C . 16378 1 297 . 1 1 28 28 ILE CA C 13 62.384 0.5 . 1 . . . . 28 I CA . 16378 1 298 . 1 1 28 28 ILE CB C 13 37.759 0.5 . 1 . . . . 28 I CB . 16378 1 299 . 1 1 28 28 ILE CD1 C 13 12.367 0.5 . 1 . . . . 28 I CD1 . 16378 1 300 . 1 1 28 28 ILE CG1 C 13 27.392 0.5 . 1 . . . . 28 I CG1 . 16378 1 301 . 1 1 28 28 ILE CG2 C 13 17.364 0.5 . 1 . . . . 28 I CG2 . 16378 1 302 . 1 1 28 28 ILE N N 15 126.353 0.5 . 1 . . . . 28 I N . 16378 1 303 . 1 1 29 29 ALA H H 1 8.893 0.04 . 1 . . . . 29 A H . 16378 1 304 . 1 1 29 29 ALA HA H 1 4.652 0.04 . 1 . . . . 29 A HA . 16378 1 305 . 1 1 29 29 ALA HB1 H 1 1.220 0.04 . 1 . . . . 29 A QB . 16378 1 306 . 1 1 29 29 ALA HB2 H 1 1.220 0.04 . 1 . . . . 29 A QB . 16378 1 307 . 1 1 29 29 ALA HB3 H 1 1.220 0.04 . 1 . . . . 29 A QB . 16378 1 308 . 1 1 29 29 ALA C C 13 177.863 0.5 . 1 . . . . 29 A C . 16378 1 309 . 1 1 29 29 ALA CA C 13 52.385 0.5 . 1 . . . . 29 A CA . 16378 1 310 . 1 1 29 29 ALA CB C 13 21.218 0.5 . 1 . . . . 29 A CB . 16378 1 311 . 1 1 29 29 ALA N N 15 130.276 0.5 . 1 . . . . 29 A N . 16378 1 312 . 1 1 30 30 ALA H H 1 8.070 0.04 . 1 . . . . 30 A H . 16378 1 313 . 1 1 30 30 ALA HA H 1 5.077 0.04 . 1 . . . . 30 A HA . 16378 1 314 . 1 1 30 30 ALA HB1 H 1 1.055 0.04 . 1 . . . . 30 A QB . 16378 1 315 . 1 1 30 30 ALA HB2 H 1 1.055 0.04 . 1 . . . . 30 A QB . 16378 1 316 . 1 1 30 30 ALA HB3 H 1 1.055 0.04 . 1 . . . . 30 A QB . 16378 1 317 . 1 1 30 30 ALA C C 13 175.450 0.5 . 1 . . . . 30 A C . 16378 1 318 . 1 1 30 30 ALA CA C 13 52.354 0.5 . 1 . . . . 30 A CA . 16378 1 319 . 1 1 30 30 ALA CB C 13 21.682 0.5 . 1 . . . . 30 A CB . 16378 1 320 . 1 1 30 30 ALA N N 15 119.304 0.5 . 1 . . . . 30 A N . 16378 1 321 . 1 1 31 31 ILE H H 1 8.121 0.04 . 1 . . . . 31 I H . 16378 1 322 . 1 1 31 31 ILE HA H 1 4.920 0.04 . 1 . . . . 31 I HA . 16378 1 323 . 1 1 31 31 ILE HB H 1 1.336 0.04 . 1 . . . . 31 I HB . 16378 1 324 . 1 1 31 31 ILE HD11 H 1 0.801 0.04 . 1 . . . . 31 I QD1 . 16378 1 325 . 1 1 31 31 ILE HD12 H 1 0.801 0.04 . 1 . . . . 31 I QD1 . 16378 1 326 . 1 1 31 31 ILE HD13 H 1 0.801 0.04 . 1 . . . . 31 I QD1 . 16378 1 327 . 1 1 31 31 ILE HG12 H 1 1.001 0.04 . 2 . . . . 31 I QG1 . 16378 1 328 . 1 1 31 31 ILE HG13 H 1 1.001 0.04 . 2 . . . . 31 I QG1 . 16378 1 329 . 1 1 31 31 ILE HG21 H 1 0.589 0.04 . 1 . . . . 31 I QG2 . 16378 1 330 . 1 1 31 31 ILE HG22 H 1 0.589 0.04 . 1 . . . . 31 I QG2 . 16378 1 331 . 1 1 31 31 ILE HG23 H 1 0.589 0.04 . 1 . . . . 31 I QG2 . 16378 1 332 . 1 1 31 31 ILE C C 13 174.841 0.5 . 1 . . . . 31 I C . 16378 1 333 . 1 1 31 31 ILE CA C 13 59.277 0.5 . 1 . . . . 31 I CA . 16378 1 334 . 1 1 31 31 ILE CB C 13 40.677 0.5 . 1 . . . . 31 I CB . 16378 1 335 . 1 1 31 31 ILE CD1 C 13 14.027 0.5 . 1 . . . . 31 I CD1 . 16378 1 336 . 1 1 31 31 ILE CG1 C 13 28.096 0.5 . 1 . . . . 31 I CG1 . 16378 1 337 . 1 1 31 31 ILE CG2 C 13 17.163 0.5 . 1 . . . . 31 I CG2 . 16378 1 338 . 1 1 31 31 ILE N N 15 117.717 0.5 . 1 . . . . 31 I N . 16378 1 339 . 1 1 32 32 ASP H H 1 10.086 0.04 . 1 . . . . 32 D H . 16378 1 340 . 1 1 32 32 ASP HA H 1 4.428 0.04 . 1 . . . . 32 D HA . 16378 1 341 . 1 1 32 32 ASP HB2 H 1 3.101 0.04 . 2 . . . . 32 D HB2 . 16378 1 342 . 1 1 32 32 ASP HB3 H 1 2.711 0.04 . 2 . . . . 32 D HB3 . 16378 1 343 . 1 1 32 32 ASP C C 13 175.928 0.5 . 1 . . . . 32 D C . 16378 1 344 . 1 1 32 32 ASP CA C 13 55.904 0.5 . 1 . . . . 32 D CA . 16378 1 345 . 1 1 32 32 ASP CB C 13 39.061 0.5 . 1 . . . . 32 D CB . 16378 1 346 . 1 1 32 32 ASP N N 15 128.594 0.5 . 1 . . . . 32 D N . 16378 1 347 . 1 1 33 33 GLY H H 1 8.698 0.04 . 1 . . . . 33 G H . 16378 1 348 . 1 1 33 33 GLY HA2 H 1 4.100 0.04 . 2 . . . . 33 G HA2 . 16378 1 349 . 1 1 33 33 GLY HA3 H 1 3.561 0.04 . 2 . . . . 33 G HA3 . 16378 1 350 . 1 1 33 33 GLY C C 13 173.821 0.5 . 1 . . . . 33 G C . 16378 1 351 . 1 1 33 33 GLY CA C 13 45.265 0.5 . 1 . . . . 33 G CA . 16378 1 352 . 1 1 33 33 GLY N N 15 102.728 0.5 . 1 . . . . 33 G N . 16378 1 353 . 1 1 34 34 GLN H H 1 8.119 0.04 . 1 . . . . 34 Q H . 16378 1 354 . 1 1 34 34 GLN HA H 1 4.746 0.04 . 1 . . . . 34 Q HA . 16378 1 355 . 1 1 34 34 GLN HB2 H 1 2.030 0.04 . 2 . . . . 34 Q QB . 16378 1 356 . 1 1 34 34 GLN HB3 H 1 2.030 0.04 . 2 . . . . 34 Q QB . 16378 1 357 . 1 1 34 34 GLN HG2 H 1 2.274 0.04 . 2 . . . . 34 Q QG . 16378 1 358 . 1 1 34 34 GLN HG3 H 1 2.274 0.04 . 2 . . . . 34 Q QG . 16378 1 359 . 1 1 34 34 GLN C C 13 173.184 0.5 . 1 . . . . 34 Q C . 16378 1 360 . 1 1 34 34 GLN CA C 13 52.142 0.5 . 1 . . . . 34 Q CA . 16378 1 361 . 1 1 34 34 GLN CB C 13 28.762 0.5 . 1 . . . . 34 Q CB . 16378 1 362 . 1 1 34 34 GLN CG C 13 33.256 0.5 . 1 . . . . 34 Q CG . 16378 1 363 . 1 1 34 34 GLN N N 15 122.963 0.5 . 1 . . . . 34 Q N . 16378 1 364 . 1 1 35 35 PRO HA H 1 4.586 0.04 . 1 . . . . 35 P HA . 16378 1 365 . 1 1 35 35 PRO HB2 H 1 2.322 0.04 . 2 . . . . 35 P HB2 . 16378 1 366 . 1 1 35 35 PRO HB3 H 1 1.892 0.04 . 2 . . . . 35 P HB3 . 16378 1 367 . 1 1 35 35 PRO HD2 H 1 4.019 0.04 . 2 . . . . 35 P HD2 . 16378 1 368 . 1 1 35 35 PRO HD3 H 1 3.717 0.04 . 2 . . . . 35 P HD3 . 16378 1 369 . 1 1 35 35 PRO HG2 H 1 2.088 0.04 . 2 . . . . 35 P QG . 16378 1 370 . 1 1 35 35 PRO HG3 H 1 2.088 0.04 . 2 . . . . 35 P QG . 16378 1 371 . 1 1 35 35 PRO C C 13 176.387 0.5 . 1 . . . . 35 P C . 16378 1 372 . 1 1 35 35 PRO CA C 13 62.714 0.5 . 1 . . . . 35 P CA . 16378 1 373 . 1 1 35 35 PRO CB C 13 32.404 0.5 . 1 . . . . 35 P CB . 16378 1 374 . 1 1 35 35 PRO CD C 13 51.041 0.5 . 1 . . . . 35 P CD . 16378 1 375 . 1 1 35 35 PRO CG C 13 27.636 0.5 . 1 . . . . 35 P CG . 16378 1 376 . 1 1 36 36 ILE H H 1 7.688 0.04 . 1 . . . . 36 I H . 16378 1 377 . 1 1 36 36 ILE HA H 1 4.418 0.04 . 1 . . . . 36 I HA . 16378 1 378 . 1 1 36 36 ILE HB H 1 1.723 0.04 . 1 . . . . 36 I HB . 16378 1 379 . 1 1 36 36 ILE HD11 H 1 0.556 0.04 . 1 . . . . 36 I QD1 . 16378 1 380 . 1 1 36 36 ILE HD12 H 1 0.556 0.04 . 1 . . . . 36 I QD1 . 16378 1 381 . 1 1 36 36 ILE HD13 H 1 0.556 0.04 . 1 . . . . 36 I QD1 . 16378 1 382 . 1 1 36 36 ILE HG12 H 1 1.440 0.04 . 2 . . . . 36 I HG12 . 16378 1 383 . 1 1 36 36 ILE HG13 H 1 0.989 0.04 . 2 . . . . 36 I HG13 . 16378 1 384 . 1 1 36 36 ILE HG21 H 1 0.776 0.04 . 1 . . . . 36 I QG2 . 16378 1 385 . 1 1 36 36 ILE HG22 H 1 0.776 0.04 . 1 . . . . 36 I QG2 . 16378 1 386 . 1 1 36 36 ILE HG23 H 1 0.776 0.04 . 1 . . . . 36 I QG2 . 16378 1 387 . 1 1 36 36 ILE C C 13 174.844 0.5 . 1 . . . . 36 I C . 16378 1 388 . 1 1 36 36 ILE CA C 13 57.534 0.5 . 1 . . . . 36 I CA . 16378 1 389 . 1 1 36 36 ILE CB C 13 39.192 0.5 . 1 . . . . 36 I CB . 16378 1 390 . 1 1 36 36 ILE CD1 C 13 10.608 0.5 . 1 . . . . 36 I CD1 . 16378 1 391 . 1 1 36 36 ILE CG1 C 13 26.117 0.5 . 1 . . . . 36 I CG1 . 16378 1 392 . 1 1 36 36 ILE CG2 C 13 19.024 0.5 . 1 . . . . 36 I CG2 . 16378 1 393 . 1 1 36 36 ILE N N 15 121.099 0.5 . 1 . . . . 36 I N . 16378 1 394 . 1 1 37 37 ASN H H 1 9.516 0.04 . 1 . . . . 37 N H . 16378 1 395 . 1 1 37 37 ASN HA H 1 4.934 0.04 . 1 . . . . 37 N HA . 16378 1 396 . 1 1 37 37 ASN HB2 H 1 2.832 0.04 . 2 . . . . 37 N QB . 16378 1 397 . 1 1 37 37 ASN HB3 H 1 2.832 0.04 . 2 . . . . 37 N QB . 16378 1 398 . 1 1 37 37 ASN C C 13 174.655 0.5 . 1 . . . . 37 N C . 16378 1 399 . 1 1 37 37 ASN CA C 13 53.748 0.5 . 1 . . . . 37 N CA . 16378 1 400 . 1 1 37 37 ASN CB C 13 41.998 0.5 . 1 . . . . 37 N CB . 16378 1 401 . 1 1 37 37 ASN N N 15 121.609 0.5 . 1 . . . . 37 N N . 16378 1 402 . 1 1 38 38 THR H H 1 7.864 0.04 . 1 . . . . 38 T H . 16378 1 403 . 1 1 38 38 THR HA H 1 4.722 0.04 . 1 . . . . 38 T HA . 16378 1 404 . 1 1 38 38 THR HB H 1 4.605 0.04 . 1 . . . . 38 T HB . 16378 1 405 . 1 1 38 38 THR HG21 H 1 1.162 0.04 . 1 . . . . 38 T QG2 . 16378 1 406 . 1 1 38 38 THR HG22 H 1 1.162 0.04 . 1 . . . . 38 T QG2 . 16378 1 407 . 1 1 38 38 THR HG23 H 1 1.162 0.04 . 1 . . . . 38 T QG2 . 16378 1 408 . 1 1 38 38 THR C C 13 174.599 0.5 . 1 . . . . 38 T C . 16378 1 409 . 1 1 38 38 THR CA C 13 59.442 0.5 . 1 . . . . 38 T CA . 16378 1 410 . 1 1 38 38 THR CB C 13 72.426 0.5 . 1 . . . . 38 T CB . 16378 1 411 . 1 1 38 38 THR N N 15 109.160 0.5 . 1 . . . . 38 T N . 16378 1 412 . 1 1 39 39 SER H H 1 9.437 0.04 . 1 . . . . 39 S H . 16378 1 413 . 1 1 39 39 SER HA H 1 3.944 0.04 . 1 . . . . 39 S HA . 16378 1 414 . 1 1 39 39 SER HB2 H 1 3.794 0.04 . 2 . . . . 39 S QB . 16378 1 415 . 1 1 39 39 SER HB3 H 1 3.794 0.04 . 2 . . . . 39 S QB . 16378 1 416 . 1 1 39 39 SER C C 13 176.700 0.5 . 1 . . . . 39 S C . 16378 1 417 . 1 1 39 39 SER CA C 13 61.770 0.5 . 1 . . . . 39 S CA . 16378 1 418 . 1 1 39 39 SER N N 15 118.576 0.5 . 1 . . . . 39 S N . 16378 1 419 . 1 1 40 40 GLU H H 1 8.801 0.04 . 1 . . . . 40 E H . 16378 1 420 . 1 1 40 40 GLU HA H 1 4.046 0.04 . 1 . . . . 40 E HA . 16378 1 421 . 1 1 40 40 GLU HB2 H 1 2.071 0.04 . 2 . . . . 40 E QB . 16378 1 422 . 1 1 40 40 GLU HB3 H 1 2.071 0.04 . 2 . . . . 40 E QB . 16378 1 423 . 1 1 40 40 GLU HG2 H 1 2.394 0.04 . 2 . . . . 40 E QG . 16378 1 424 . 1 1 40 40 GLU HG3 H 1 2.394 0.04 . 2 . . . . 40 E QG . 16378 1 425 . 1 1 40 40 GLU C C 13 178.706 0.5 . 1 . . . . 40 E C . 16378 1 426 . 1 1 40 40 GLU CA C 13 59.924 0.5 . 1 . . . . 40 E CA . 16378 1 427 . 1 1 40 40 GLU CB C 13 28.905 0.5 . 1 . . . . 40 E CB . 16378 1 428 . 1 1 40 40 GLU CG C 13 36.674 0.5 . 1 . . . . 40 E CG . 16378 1 429 . 1 1 40 40 GLU N N 15 122.178 0.5 . 1 . . . . 40 E N . 16378 1 430 . 1 1 41 41 GLN H H 1 7.711 0.04 . 1 . . . . 41 Q H . 16378 1 431 . 1 1 41 41 GLN HA H 1 4.093 0.04 . 1 . . . . 41 Q HA . 16378 1 432 . 1 1 41 41 GLN HB2 H 1 2.487 0.04 . 2 . . . . 41 Q HB2 . 16378 1 433 . 1 1 41 41 GLN HB3 H 1 2.069 0.04 . 2 . . . . 41 Q HB3 . 16378 1 434 . 1 1 41 41 GLN HG2 H 1 2.498 0.04 . 2 . . . . 41 Q QG . 16378 1 435 . 1 1 41 41 GLN HG3 H 1 2.498 0.04 . 2 . . . . 41 Q QG . 16378 1 436 . 1 1 41 41 GLN C C 13 179.320 0.5 . 1 . . . . 41 Q C . 16378 1 437 . 1 1 41 41 GLN CA C 13 58.875 0.5 . 1 . . . . 41 Q CA . 16378 1 438 . 1 1 41 41 GLN CB C 13 29.793 0.5 . 1 . . . . 41 Q CB . 16378 1 439 . 1 1 41 41 GLN CG C 13 34.659 0.5 . 1 . . . . 41 Q CG . 16378 1 440 . 1 1 41 41 GLN N N 15 117.813 0.5 . 1 . . . . 41 Q N . 16378 1 441 . 1 1 42 42 ILE H H 1 7.277 0.04 . 1 . . . . 42 I H . 16378 1 442 . 1 1 42 42 ILE HA H 1 3.707 0.04 . 1 . . . . 42 I HA . 16378 1 443 . 1 1 42 42 ILE HB H 1 2.079 0.04 . 1 . . . . 42 I HB . 16378 1 444 . 1 1 42 42 ILE HD11 H 1 0.811 0.04 . 1 . . . . 42 I QD1 . 16378 1 445 . 1 1 42 42 ILE HD12 H 1 0.811 0.04 . 1 . . . . 42 I QD1 . 16378 1 446 . 1 1 42 42 ILE HD13 H 1 0.811 0.04 . 1 . . . . 42 I QD1 . 16378 1 447 . 1 1 42 42 ILE HG12 H 1 1.829 0.04 . 2 . . . . 42 I HG12 . 16378 1 448 . 1 1 42 42 ILE HG13 H 1 0.884 0.04 . 2 . . . . 42 I HG13 . 16378 1 449 . 1 1 42 42 ILE HG21 H 1 0.904 0.04 . 1 . . . . 42 I QG2 . 16378 1 450 . 1 1 42 42 ILE HG22 H 1 0.904 0.04 . 1 . . . . 42 I QG2 . 16378 1 451 . 1 1 42 42 ILE HG23 H 1 0.904 0.04 . 1 . . . . 42 I QG2 . 16378 1 452 . 1 1 42 42 ILE C C 13 176.528 0.5 . 1 . . . . 42 I C . 16378 1 453 . 1 1 42 42 ILE CA C 13 65.516 0.5 . 1 . . . . 42 I CA . 16378 1 454 . 1 1 42 42 ILE CB C 13 37.671 0.5 . 1 . . . . 42 I CB . 16378 1 455 . 1 1 42 42 ILE CD1 C 13 14.822 0.5 . 1 . . . . 42 I CD1 . 16378 1 456 . 1 1 42 42 ILE CG1 C 13 29.361 0.5 . 1 . . . . 42 I CG1 . 16378 1 457 . 1 1 42 42 ILE CG2 C 13 16.623 0.5 . 1 . . . . 42 I CG2 . 16378 1 458 . 1 1 42 42 ILE N N 15 117.639 0.5 . 1 . . . . 42 I N . 16378 1 459 . 1 1 43 43 VAL H H 1 7.753 0.04 . 1 . . . . 43 V H . 16378 1 460 . 1 1 43 43 VAL HA H 1 3.629 0.04 . 1 . . . . 43 V HA . 16378 1 461 . 1 1 43 43 VAL HB H 1 2.082 0.04 . 1 . . . . 43 V HB . 16378 1 462 . 1 1 43 43 VAL HG11 H 1 1.090 0.04 . 2 . . . . 43 V QG1 . 16378 1 463 . 1 1 43 43 VAL HG12 H 1 1.090 0.04 . 2 . . . . 43 V QG1 . 16378 1 464 . 1 1 43 43 VAL HG13 H 1 1.090 0.04 . 2 . . . . 43 V QG1 . 16378 1 465 . 1 1 43 43 VAL HG21 H 1 0.987 0.04 . 2 . . . . 43 V QG2 . 16378 1 466 . 1 1 43 43 VAL HG22 H 1 0.987 0.04 . 2 . . . . 43 V QG2 . 16378 1 467 . 1 1 43 43 VAL HG23 H 1 0.987 0.04 . 2 . . . . 43 V QG2 . 16378 1 468 . 1 1 43 43 VAL C C 13 178.374 0.5 . 1 . . . . 43 V C . 16378 1 469 . 1 1 43 43 VAL CA C 13 66.905 0.5 . 1 . . . . 43 V CA . 16378 1 470 . 1 1 43 43 VAL CB C 13 32.078 0.5 . 1 . . . . 43 V CB . 16378 1 471 . 1 1 43 43 VAL CG1 C 13 22.194 0.5 . 2 . . . . 43 V CG1 . 16378 1 472 . 1 1 43 43 VAL CG2 C 13 21.224 0.5 . 2 . . . . 43 V CG2 . 16378 1 473 . 1 1 43 43 VAL N N 15 119.198 0.5 . 1 . . . . 43 V N . 16378 1 474 . 1 1 44 44 SER H H 1 8.400 0.04 . 1 . . . . 44 S H . 16378 1 475 . 1 1 44 44 SER HA H 1 4.097 0.04 . 1 . . . . 44 S HA . 16378 1 476 . 1 1 44 44 SER HB2 H 1 3.957 0.04 . 2 . . . . 44 S QB . 16378 1 477 . 1 1 44 44 SER HB3 H 1 3.957 0.04 . 2 . . . . 44 S QB . 16378 1 478 . 1 1 44 44 SER C C 13 176.490 0.5 . 1 . . . . 44 S C . 16378 1 479 . 1 1 44 44 SER CA C 13 61.779 0.5 . 1 . . . . 44 S CA . 16378 1 480 . 1 1 44 44 SER CB C 13 62.933 0.5 . 1 . . . . 44 S CB . 16378 1 481 . 1 1 44 44 SER N N 15 112.696 0.5 . 1 . . . . 44 S N . 16378 1 482 . 1 1 45 45 TYR H H 1 7.562 0.04 . 1 . . . . 45 Y H . 16378 1 483 . 1 1 45 45 TYR HA H 1 4.252 0.04 . 1 . . . . 45 Y HA . 16378 1 484 . 1 1 45 45 TYR HB2 H 1 3.303 0.04 . 2 . . . . 45 Y HB2 . 16378 1 485 . 1 1 45 45 TYR HB3 H 1 3.071 0.04 . 2 . . . . 45 Y HB3 . 16378 1 486 . 1 1 45 45 TYR HD1 H 1 6.996 0.04 . 3 . . . . 45 Y QD . 16378 1 487 . 1 1 45 45 TYR HD2 H 1 6.996 0.04 . 3 . . . . 45 Y QD . 16378 1 488 . 1 1 45 45 TYR HE1 H 1 6.786 0.04 . 3 . . . . 45 Y QE . 16378 1 489 . 1 1 45 45 TYR HE2 H 1 6.786 0.04 . 3 . . . . 45 Y QE . 16378 1 490 . 1 1 45 45 TYR C C 13 178.573 0.5 . 1 . . . . 45 Y C . 16378 1 491 . 1 1 45 45 TYR CA C 13 61.526 0.5 . 1 . . . . 45 Y CA . 16378 1 492 . 1 1 45 45 TYR CB C 13 38.946 0.5 . 1 . . . . 45 Y CB . 16378 1 493 . 1 1 45 45 TYR CD1 C 13 132.913 0.5 . 3 . . . . 45 Y CD1 . 16378 1 494 . 1 1 45 45 TYR N N 15 121.208 0.5 . 1 . . . . 45 Y N . 16378 1 495 . 1 1 46 46 VAL H H 1 8.378 0.04 . 1 . . . . 46 V H . 16378 1 496 . 1 1 46 46 VAL HA H 1 3.491 0.04 . 1 . . . . 46 V HA . 16378 1 497 . 1 1 46 46 VAL HB H 1 2.255 0.04 . 1 . . . . 46 V HB . 16378 1 498 . 1 1 46 46 VAL HG11 H 1 1.022 0.04 . 2 . . . . 46 V QG1 . 16378 1 499 . 1 1 46 46 VAL HG12 H 1 1.022 0.04 . 2 . . . . 46 V QG1 . 16378 1 500 . 1 1 46 46 VAL HG13 H 1 1.022 0.04 . 2 . . . . 46 V QG1 . 16378 1 501 . 1 1 46 46 VAL HG21 H 1 1.234 0.04 . 2 . . . . 46 V QG2 . 16378 1 502 . 1 1 46 46 VAL HG22 H 1 1.234 0.04 . 2 . . . . 46 V QG2 . 16378 1 503 . 1 1 46 46 VAL HG23 H 1 1.234 0.04 . 2 . . . . 46 V QG2 . 16378 1 504 . 1 1 46 46 VAL C C 13 177.201 0.5 . 1 . . . . 46 V C . 16378 1 505 . 1 1 46 46 VAL CA C 13 65.961 0.5 . 1 . . . . 46 V CA . 16378 1 506 . 1 1 46 46 VAL CB C 13 31.725 0.5 . 1 . . . . 46 V CB . 16378 1 507 . 1 1 46 46 VAL CG1 C 13 22.580 0.5 . 2 . . . . 46 V CG1 . 16378 1 508 . 1 1 46 46 VAL CG2 C 13 21.977 0.5 . 2 . . . . 46 V CG2 . 16378 1 509 . 1 1 46 46 VAL N N 15 115.313 0.5 . 1 . . . . 46 V N . 16378 1 510 . 1 1 47 47 ARG H H 1 8.047 0.04 . 1 . . . . 47 R H . 16378 1 511 . 1 1 47 47 ARG N N 15 117.074 0.5 . 1 . . . . 47 R N . 16378 1 512 . 1 1 49 49 LYS H H 1 7.306 0.04 . 1 . . . . 49 K H . 16378 1 513 . 1 1 49 49 LYS HA H 1 4.449 0.04 . 1 . . . . 49 K HA . 16378 1 514 . 1 1 49 49 LYS HB2 H 1 2.094 0.04 . 2 . . . . 49 K HB2 . 16378 1 515 . 1 1 49 49 LYS HD2 H 1 1.389 0.04 . 2 . . . . 49 K QD . 16378 1 516 . 1 1 49 49 LYS HD3 H 1 1.389 0.04 . 2 . . . . 49 K QD . 16378 1 517 . 1 1 49 49 LYS HG2 H 1 1.311 0.04 . 2 . . . . 49 K QG . 16378 1 518 . 1 1 49 49 LYS HG3 H 1 1.311 0.04 . 2 . . . . 49 K QG . 16378 1 519 . 1 1 49 49 LYS C C 13 173.798 0.5 . 1 . . . . 49 K C . 16378 1 520 . 1 1 49 49 LYS CA C 13 53.903 0.5 . 1 . . . . 49 K CA . 16378 1 521 . 1 1 49 49 LYS CB C 13 32.920 0.5 . 1 . . . . 49 K CB . 16378 1 522 . 1 1 49 49 LYS CD C 13 27.678 0.5 . 1 . . . . 49 K CD . 16378 1 523 . 1 1 49 49 LYS CG C 13 24.565 0.5 . 1 . . . . 49 K CG . 16378 1 524 . 1 1 49 49 LYS N N 15 121.073 0.5 . 1 . . . . 49 K N . 16378 1 525 . 1 1 50 50 GLN H H 1 8.603 0.04 . 1 . . . . 50 Q H . 16378 1 526 . 1 1 50 50 GLN HA H 1 4.581 0.04 . 1 . . . . 50 Q HA . 16378 1 527 . 1 1 50 50 GLN HB2 H 1 2.050 0.04 . 2 . . . . 50 Q HB2 . 16378 1 528 . 1 1 50 50 GLN HB3 H 1 1.844 0.04 . 2 . . . . 50 Q HB3 . 16378 1 529 . 1 1 50 50 GLN HG2 H 1 2.341 0.04 . 2 . . . . 50 Q QG . 16378 1 530 . 1 1 50 50 GLN HG3 H 1 2.341 0.04 . 2 . . . . 50 Q QG . 16378 1 531 . 1 1 50 50 GLN C C 13 175.684 0.5 . 1 . . . . 50 Q C . 16378 1 532 . 1 1 50 50 GLN CA C 13 53.705 0.5 . 1 . . . . 50 Q CA . 16378 1 533 . 1 1 50 50 GLN CB C 13 32.090 0.5 . 1 . . . . 50 Q CB . 16378 1 534 . 1 1 50 50 GLN CG C 13 33.921 0.5 . 1 . . . . 50 Q CG . 16378 1 535 . 1 1 50 50 GLN N N 15 116.180 0.5 . 1 . . . . 50 Q N . 16378 1 536 . 1 1 51 51 ALA H H 1 8.719 0.04 . 1 . . . . 51 A H . 16378 1 537 . 1 1 51 51 ALA HA H 1 3.629 0.04 . 1 . . . . 51 A HA . 16378 1 538 . 1 1 51 51 ALA HB1 H 1 1.388 0.04 . 1 . . . . 51 A QB . 16378 1 539 . 1 1 51 51 ALA HB2 H 1 1.388 0.04 . 1 . . . . 51 A QB . 16378 1 540 . 1 1 51 51 ALA HB3 H 1 1.388 0.04 . 1 . . . . 51 A QB . 16378 1 541 . 1 1 51 51 ALA C C 13 178.476 0.5 . 1 . . . . 51 A C . 16378 1 542 . 1 1 51 51 ALA CA C 13 53.778 0.5 . 1 . . . . 51 A CA . 16378 1 543 . 1 1 51 51 ALA CB C 13 17.941 0.5 . 1 . . . . 51 A CB . 16378 1 544 . 1 1 51 51 ALA N N 15 122.390 0.5 . 1 . . . . 51 A N . 16378 1 545 . 1 1 52 52 GLY H H 1 8.694 0.04 . 1 . . . . 52 G H . 16378 1 546 . 1 1 52 52 GLY HA2 H 1 4.455 0.04 . 2 . . . . 52 G HA2 . 16378 1 547 . 1 1 52 52 GLY HA3 H 1 3.466 0.04 . 2 . . . . 52 G HA3 . 16378 1 548 . 1 1 52 52 GLY C C 13 174.437 0.5 . 1 . . . . 52 G C . 16378 1 549 . 1 1 52 52 GLY CA C 13 45.118 0.5 . 1 . . . . 52 G CA . 16378 1 550 . 1 1 52 52 GLY N N 15 111.981 0.5 . 1 . . . . 52 G N . 16378 1 551 . 1 1 53 53 ASP H H 1 8.062 0.04 . 1 . . . . 53 D H . 16378 1 552 . 1 1 53 53 ASP HA H 1 4.639 0.04 . 1 . . . . 53 D HA . 16378 1 553 . 1 1 53 53 ASP HB2 H 1 2.958 0.04 . 2 . . . . 53 D HB2 . 16378 1 554 . 1 1 53 53 ASP HB3 H 1 2.568 0.04 . 2 . . . . 53 D HB3 . 16378 1 555 . 1 1 53 53 ASP C C 13 174.897 0.5 . 1 . . . . 53 D C . 16378 1 556 . 1 1 53 53 ASP CA C 13 55.349 0.5 . 1 . . . . 53 D CA . 16378 1 557 . 1 1 53 53 ASP CB C 13 41.278 0.5 . 1 . . . . 53 D CB . 16378 1 558 . 1 1 53 53 ASP N N 15 121.857 0.5 . 1 . . . . 53 D N . 16378 1 559 . 1 1 54 54 ARG H H 1 8.508 0.04 . 1 . . . . 54 R H . 16378 1 560 . 1 1 54 54 ARG HA H 1 5.247 0.04 . 1 . . . . 54 R HA . 16378 1 561 . 1 1 54 54 ARG HB2 H 1 1.688 0.04 . 2 . . . . 54 R QB . 16378 1 562 . 1 1 54 54 ARG HB3 H 1 1.688 0.04 . 2 . . . . 54 R QB . 16378 1 563 . 1 1 54 54 ARG HD2 H 1 3.186 0.04 . 2 . . . . 54 R QD . 16378 1 564 . 1 1 54 54 ARG HD3 H 1 3.186 0.04 . 2 . . . . 54 R QD . 16378 1 565 . 1 1 54 54 ARG HG2 H 1 1.672 0.04 . 2 . . . . 54 R QG . 16378 1 566 . 1 1 54 54 ARG HG3 H 1 1.672 0.04 . 2 . . . . 54 R QG . 16378 1 567 . 1 1 54 54 ARG C C 13 176.875 0.5 . 1 . . . . 54 R C . 16378 1 568 . 1 1 54 54 ARG CA C 13 54.901 0.5 . 1 . . . . 54 R CA . 16378 1 569 . 1 1 54 54 ARG CB C 13 32.232 0.5 . 1 . . . . 54 R CB . 16378 1 570 . 1 1 54 54 ARG CD C 13 43.449 0.5 . 1 . . . . 54 R CD . 16378 1 571 . 1 1 54 54 ARG CG C 13 28.288 0.5 . 1 . . . . 54 R CG . 16378 1 572 . 1 1 54 54 ARG N N 15 120.102 0.5 . 1 . . . . 54 R N . 16378 1 573 . 1 1 55 55 VAL H H 1 9.038 0.04 . 1 . . . . 55 V H . 16378 1 574 . 1 1 55 55 VAL HA H 1 5.057 0.04 . 1 . . . . 55 V HA . 16378 1 575 . 1 1 55 55 VAL HB H 1 2.003 0.04 . 1 . . . . 55 V HB . 16378 1 576 . 1 1 55 55 VAL HG11 H 1 1.004 0.04 . 2 . . . . 55 V QG1 . 16378 1 577 . 1 1 55 55 VAL HG12 H 1 1.004 0.04 . 2 . . . . 55 V QG1 . 16378 1 578 . 1 1 55 55 VAL HG13 H 1 1.004 0.04 . 2 . . . . 55 V QG1 . 16378 1 579 . 1 1 55 55 VAL HG21 H 1 0.861 0.04 . 2 . . . . 55 V QG2 . 16378 1 580 . 1 1 55 55 VAL HG22 H 1 0.861 0.04 . 2 . . . . 55 V QG2 . 16378 1 581 . 1 1 55 55 VAL HG23 H 1 0.861 0.04 . 2 . . . . 55 V QG2 . 16378 1 582 . 1 1 55 55 VAL C C 13 174.003 0.5 . 1 . . . . 55 V C . 16378 1 583 . 1 1 55 55 VAL CA C 13 59.009 0.5 . 1 . . . . 55 V CA . 16378 1 584 . 1 1 55 55 VAL CB C 13 35.352 0.5 . 1 . . . . 55 V CB . 16378 1 585 . 1 1 55 55 VAL CG1 C 13 22.062 0.5 . 2 . . . . 55 V CG1 . 16378 1 586 . 1 1 55 55 VAL CG2 C 13 19.895 0.5 . 2 . . . . 55 V CG2 . 16378 1 587 . 1 1 55 55 VAL N N 15 117.345 0.5 . 1 . . . . 55 V N . 16378 1 588 . 1 1 56 56 ARG H H 1 9.230 0.04 . 1 . . . . 56 R H . 16378 1 589 . 1 1 56 56 ARG HA H 1 5.023 0.04 . 1 . . . . 56 R HA . 16378 1 590 . 1 1 56 56 ARG HB2 H 1 1.871 0.04 . 2 . . . . 56 R QB . 16378 1 591 . 1 1 56 56 ARG HB3 H 1 1.871 0.04 . 2 . . . . 56 R QB . 16378 1 592 . 1 1 56 56 ARG HD2 H 1 3.209 0.04 . 2 . . . . 56 R QD . 16378 1 593 . 1 1 56 56 ARG HD3 H 1 3.209 0.04 . 2 . . . . 56 R QD . 16378 1 594 . 1 1 56 56 ARG HG2 H 1 1.502 0.04 . 2 . . . . 56 R QG . 16378 1 595 . 1 1 56 56 ARG HG3 H 1 1.502 0.04 . 2 . . . . 56 R QG . 16378 1 596 . 1 1 56 56 ARG C C 13 176.151 0.5 . 1 . . . . 56 R C . 16378 1 597 . 1 1 56 56 ARG CA C 13 55.038 0.5 . 1 . . . . 56 R CA . 16378 1 598 . 1 1 56 56 ARG CB C 13 31.512 0.5 . 1 . . . . 56 R CB . 16378 1 599 . 1 1 56 56 ARG CD C 13 43.385 0.5 . 1 . . . . 56 R CD . 16378 1 600 . 1 1 56 56 ARG CG C 13 27.885 0.5 . 1 . . . . 56 R CG . 16378 1 601 . 1 1 56 56 ARG N N 15 124.516 0.5 . 1 . . . . 56 R N . 16378 1 602 . 1 1 57 57 VAL H H 1 9.636 0.04 . 1 . . . . 57 V H . 16378 1 603 . 1 1 57 57 VAL HA H 1 4.629 0.04 . 1 . . . . 57 V HA . 16378 1 604 . 1 1 57 57 VAL HB H 1 2.180 0.04 . 1 . . . . 57 V HB . 16378 1 605 . 1 1 57 57 VAL HG11 H 1 0.997 0.04 . 2 . . . . 57 V QG1 . 16378 1 606 . 1 1 57 57 VAL HG12 H 1 0.997 0.04 . 2 . . . . 57 V QG1 . 16378 1 607 . 1 1 57 57 VAL HG13 H 1 0.997 0.04 . 2 . . . . 57 V QG1 . 16378 1 608 . 1 1 57 57 VAL C C 13 174.711 0.5 . 1 . . . . 57 V C . 16378 1 609 . 1 1 57 57 VAL CA C 13 61.767 0.5 . 1 . . . . 57 V CA . 16378 1 610 . 1 1 57 57 VAL CB C 13 33.988 0.5 . 1 . . . . 57 V CB . 16378 1 611 . 1 1 57 57 VAL CG1 C 13 22.005 0.5 . 2 . . . . 57 V CG1 . 16378 1 612 . 1 1 57 57 VAL N N 15 128.969 0.5 . 1 . . . . 57 V N . 16378 1 613 . 1 1 58 58 THR H H 1 8.915 0.04 . 1 . . . . 58 T H . 16378 1 614 . 1 1 58 58 THR HA H 1 5.294 0.04 . 1 . . . . 58 T HA . 16378 1 615 . 1 1 58 58 THR HB H 1 3.928 0.04 . 1 . . . . 58 T HB . 16378 1 616 . 1 1 58 58 THR HG21 H 1 1.175 0.04 . 1 . . . . 58 T QG2 . 16378 1 617 . 1 1 58 58 THR HG22 H 1 1.175 0.04 . 1 . . . . 58 T QG2 . 16378 1 618 . 1 1 58 58 THR HG23 H 1 1.175 0.04 . 1 . . . . 58 T QG2 . 16378 1 619 . 1 1 58 58 THR C C 13 174.454 0.5 . 1 . . . . 58 T C . 16378 1 620 . 1 1 58 58 THR CA C 13 61.954 0.5 . 1 . . . . 58 T CA . 16378 1 621 . 1 1 58 58 THR CB C 13 69.175 0.5 . 1 . . . . 58 T CB . 16378 1 622 . 1 1 58 58 THR CG2 C 13 21.584 0.5 . 1 . . . . 58 T CG2 . 16378 1 623 . 1 1 58 58 THR N N 15 125.904 0.5 . 1 . . . . 58 T N . 16378 1 624 . 1 1 59 59 PHE H H 1 9.387 0.04 . 1 . . . . 59 F H . 16378 1 625 . 1 1 59 59 PHE HA H 1 5.879 0.04 . 1 . . . . 59 F HA . 16378 1 626 . 1 1 59 59 PHE HB2 H 1 2.791 0.04 . 2 . . . . 59 F HB2 . 16378 1 627 . 1 1 59 59 PHE HB3 H 1 2.619 0.04 . 2 . . . . 59 F HB3 . 16378 1 628 . 1 1 59 59 PHE HD1 H 1 6.783 0.04 . 3 . . . . 59 F QD . 16378 1 629 . 1 1 59 59 PHE HD2 H 1 6.783 0.04 . 3 . . . . 59 F QD . 16378 1 630 . 1 1 59 59 PHE HE1 H 1 6.871 0.04 . 3 . . . . 59 F QE . 16378 1 631 . 1 1 59 59 PHE HE2 H 1 6.871 0.04 . 3 . . . . 59 F QE . 16378 1 632 . 1 1 59 59 PHE C C 13 171.357 0.5 . 1 . . . . 59 F C . 16378 1 633 . 1 1 59 59 PHE CA C 13 54.604 0.5 . 1 . . . . 59 F CA . 16378 1 634 . 1 1 59 59 PHE CB C 13 42.959 0.5 . 1 . . . . 59 F CB . 16378 1 635 . 1 1 59 59 PHE CD1 C 13 132.072 0.5 . 3 . . . . 59 F CD1 . 16378 1 636 . 1 1 59 59 PHE CE1 C 13 131.108 0.5 . 3 . . . . 59 F CE1 . 16378 1 637 . 1 1 59 59 PHE N N 15 125.503 0.5 . 1 . . . . 59 F N . 16378 1 638 . 1 1 60 60 ILE H H 1 9.481 0.04 . 1 . . . . 60 I H . 16378 1 639 . 1 1 60 60 ILE HA H 1 4.954 0.04 . 1 . . . . 60 I HA . 16378 1 640 . 1 1 60 60 ILE HB H 1 1.842 0.04 . 1 . . . . 60 I HB . 16378 1 641 . 1 1 60 60 ILE HD11 H 1 0.705 0.04 . 1 . . . . 60 I QD1 . 16378 1 642 . 1 1 60 60 ILE HD12 H 1 0.705 0.04 . 1 . . . . 60 I QD1 . 16378 1 643 . 1 1 60 60 ILE HD13 H 1 0.705 0.04 . 1 . . . . 60 I QD1 . 16378 1 644 . 1 1 60 60 ILE HG12 H 1 1.330 0.04 . 2 . . . . 60 I QG1 . 16378 1 645 . 1 1 60 60 ILE HG13 H 1 1.330 0.04 . 2 . . . . 60 I QG1 . 16378 1 646 . 1 1 60 60 ILE HG21 H 1 0.778 0.04 . 1 . . . . 60 I QG2 . 16378 1 647 . 1 1 60 60 ILE HG22 H 1 0.778 0.04 . 1 . . . . 60 I QG2 . 16378 1 648 . 1 1 60 60 ILE HG23 H 1 0.778 0.04 . 1 . . . . 60 I QG2 . 16378 1 649 . 1 1 60 60 ILE C C 13 176.250 0.5 . 1 . . . . 60 I C . 16378 1 650 . 1 1 60 60 ILE CA C 13 58.935 0.5 . 1 . . . . 60 I CA . 16378 1 651 . 1 1 60 60 ILE CB C 13 39.300 0.5 . 1 . . . . 60 I CB . 16378 1 652 . 1 1 60 60 ILE CD1 C 13 11.693 0.5 . 1 . . . . 60 I CD1 . 16378 1 653 . 1 1 60 60 ILE CG1 C 13 27.901 0.5 . 1 . . . . 60 I CG1 . 16378 1 654 . 1 1 60 60 ILE CG2 C 13 17.880 0.5 . 1 . . . . 60 I CG2 . 16378 1 655 . 1 1 60 60 ILE N N 15 120.570 0.5 . 1 . . . . 60 I N . 16378 1 656 . 1 1 61 61 ARG H H 1 9.051 0.04 . 1 . . . . 61 R H . 16378 1 657 . 1 1 61 61 ARG HA H 1 4.801 0.04 . 1 . . . . 61 R HA . 16378 1 658 . 1 1 61 61 ARG HB2 H 1 2.205 0.04 . 2 . . . . 61 R HB2 . 16378 1 659 . 1 1 61 61 ARG HB3 H 1 1.496 0.04 . 2 . . . . 61 R HB3 . 16378 1 660 . 1 1 61 61 ARG HD2 H 1 3.350 0.04 . 2 . . . . 61 R HD2 . 16378 1 661 . 1 1 61 61 ARG HD3 H 1 2.842 0.04 . 2 . . . . 61 R HD3 . 16378 1 662 . 1 1 61 61 ARG HG2 H 1 1.838 0.04 . 2 . . . . 61 R HG2 . 16378 1 663 . 1 1 61 61 ARG C C 13 176.083 0.5 . 1 . . . . 61 R C . 16378 1 664 . 1 1 61 61 ARG CA C 13 55.592 0.5 . 1 . . . . 61 R CA . 16378 1 665 . 1 1 61 61 ARG CB C 13 34.548 0.5 . 1 . . . . 61 R CB . 16378 1 666 . 1 1 61 61 ARG CD C 13 44.044 0.5 . 1 . . . . 61 R CD . 16378 1 667 . 1 1 61 61 ARG CG C 13 25.035 0.5 . 1 . . . . 61 R CG . 16378 1 668 . 1 1 61 61 ARG N N 15 130.529 0.5 . 1 . . . . 61 R N . 16378 1 669 . 1 1 62 62 ASP H H 1 9.858 0.04 . 1 . . . . 62 D H . 16378 1 670 . 1 1 62 62 ASP HA H 1 4.381 0.04 . 1 . . . . 62 D HA . 16378 1 671 . 1 1 62 62 ASP HB2 H 1 3.026 0.04 . 2 . . . . 62 D HB2 . 16378 1 672 . 1 1 62 62 ASP HB3 H 1 2.642 0.04 . 2 . . . . 62 D HB3 . 16378 1 673 . 1 1 62 62 ASP C C 13 174.757 0.5 . 1 . . . . 62 D C . 16378 1 674 . 1 1 62 62 ASP CA C 13 56.179 0.5 . 1 . . . . 62 D CA . 16378 1 675 . 1 1 62 62 ASP CB C 13 39.670 0.5 . 1 . . . . 62 D CB . 16378 1 676 . 1 1 62 62 ASP N N 15 131.709 0.5 . 1 . . . . 62 D N . 16378 1 677 . 1 1 63 63 ARG H H 1 8.668 0.04 . 1 . . . . 63 R H . 16378 1 678 . 1 1 63 63 ARG HA H 1 3.651 0.04 . 1 . . . . 63 R HA . 16378 1 679 . 1 1 63 63 ARG HB2 H 1 2.125 0.04 . 2 . . . . 63 R HB2 . 16378 1 680 . 1 1 63 63 ARG HB3 H 1 1.611 0.04 . 2 . . . . 63 R HB3 . 16378 1 681 . 1 1 63 63 ARG HD2 H 1 3.242 0.04 . 2 . . . . 63 R QD . 16378 1 682 . 1 1 63 63 ARG HD3 H 1 3.242 0.04 . 2 . . . . 63 R QD . 16378 1 683 . 1 1 63 63 ARG C C 13 174.954 0.5 . 1 . . . . 63 R C . 16378 1 684 . 1 1 63 63 ARG CA C 13 58.243 0.5 . 1 . . . . 63 R CA . 16378 1 685 . 1 1 63 63 ARG CB C 13 28.035 0.5 . 1 . . . . 63 R CB . 16378 1 686 . 1 1 63 63 ARG CD C 13 43.573 0.5 . 1 . . . . 63 R CD . 16378 1 687 . 1 1 63 63 ARG N N 15 107.617 0.5 . 1 . . . . 63 R N . 16378 1 688 . 1 1 64 64 LYS H H 1 7.946 0.04 . 1 . . . . 64 K H . 16378 1 689 . 1 1 64 64 LYS HA H 1 4.600 0.04 . 1 . . . . 64 K HA . 16378 1 690 . 1 1 64 64 LYS HB2 H 1 1.763 0.04 . 2 . . . . 64 K QB . 16378 1 691 . 1 1 64 64 LYS HB3 H 1 1.763 0.04 . 2 . . . . 64 K QB . 16378 1 692 . 1 1 64 64 LYS HD2 H 1 1.706 0.04 . 2 . . . . 64 K QD . 16378 1 693 . 1 1 64 64 LYS HD3 H 1 1.706 0.04 . 2 . . . . 64 K QD . 16378 1 694 . 1 1 64 64 LYS HE2 H 1 3.010 0.04 . 2 . . . . 64 K QE . 16378 1 695 . 1 1 64 64 LYS HE3 H 1 3.010 0.04 . 2 . . . . 64 K QE . 16378 1 696 . 1 1 64 64 LYS HG2 H 1 1.384 0.04 . 2 . . . . 64 K QG . 16378 1 697 . 1 1 64 64 LYS HG3 H 1 1.384 0.04 . 2 . . . . 64 K QG . 16378 1 698 . 1 1 64 64 LYS C C 13 174.428 0.5 . 1 . . . . 64 K C . 16378 1 699 . 1 1 64 64 LYS CA C 13 54.919 0.5 . 1 . . . . 64 K CA . 16378 1 700 . 1 1 64 64 LYS CB C 13 35.170 0.5 . 1 . . . . 64 K CB . 16378 1 701 . 1 1 64 64 LYS CD C 13 28.867 0.5 . 1 . . . . 64 K CD . 16378 1 702 . 1 1 64 64 LYS CE C 13 42.362 0.5 . 1 . . . . 64 K CE . 16378 1 703 . 1 1 64 64 LYS CG C 13 24.629 0.5 . 1 . . . . 64 K CG . 16378 1 704 . 1 1 64 64 LYS N N 15 121.272 0.5 . 1 . . . . 64 K N . 16378 1 705 . 1 1 65 65 GLN H H 1 8.493 0.04 . 1 . . . . 65 Q H . 16378 1 706 . 1 1 65 65 GLN HA H 1 4.623 0.04 . 1 . . . . 65 Q HA . 16378 1 707 . 1 1 65 65 GLN HB2 H 1 1.805 0.04 . 2 . . . . 65 Q QB . 16378 1 708 . 1 1 65 65 GLN HB3 H 1 1.805 0.04 . 2 . . . . 65 Q QB . 16378 1 709 . 1 1 65 65 GLN HG2 H 1 2.002 0.04 . 2 . . . . 65 Q QG . 16378 1 710 . 1 1 65 65 GLN HG3 H 1 2.002 0.04 . 2 . . . . 65 Q QG . 16378 1 711 . 1 1 65 65 GLN C C 13 174.630 0.5 . 1 . . . . 65 Q C . 16378 1 712 . 1 1 65 65 GLN CA C 13 56.004 0.5 . 1 . . . . 65 Q CA . 16378 1 713 . 1 1 65 65 GLN CB C 13 30.298 0.5 . 1 . . . . 65 Q CB . 16378 1 714 . 1 1 65 65 GLN CG C 13 35.159 0.5 . 1 . . . . 65 Q CG . 16378 1 715 . 1 1 65 65 GLN N N 15 123.731 0.5 . 1 . . . . 65 Q N . 16378 1 716 . 1 1 66 66 HIS H H 1 9.113 0.04 . 1 . . . . 66 H H . 16378 1 717 . 1 1 66 66 HIS HA H 1 4.547 0.04 . 1 . . . . 66 H HA . 16378 1 718 . 1 1 66 66 HIS HB2 H 1 2.440 0.04 . 2 . . . . 66 H HB2 . 16378 1 719 . 1 1 66 66 HIS HB3 H 1 0.962 0.04 . 2 . . . . 66 H HB3 . 16378 1 720 . 1 1 66 66 HIS HD2 H 1 6.715 0.04 . 1 . . . . 66 H HD2 . 16378 1 721 . 1 1 66 66 HIS C C 13 172.896 0.5 . 1 . . . . 66 H C . 16378 1 722 . 1 1 66 66 HIS CA C 13 54.399 0.5 . 1 . . . . 66 H CA . 16378 1 723 . 1 1 66 66 HIS CB C 13 34.482 0.5 . 1 . . . . 66 H CB . 16378 1 724 . 1 1 66 66 HIS CD2 C 13 120.500 0.5 . 1 . . . . 66 H CD2 . 16378 1 725 . 1 1 66 66 HIS N N 15 125.388 0.5 . 1 . . . . 66 H N . 16378 1 726 . 1 1 67 67 GLU H H 1 8.296 0.04 . 1 . . . . 67 E H . 16378 1 727 . 1 1 67 67 GLU HA H 1 5.563 0.04 . 1 . . . . 67 E HA . 16378 1 728 . 1 1 67 67 GLU HB2 H 1 1.863 0.04 . 2 . . . . 67 E QB . 16378 1 729 . 1 1 67 67 GLU HB3 H 1 1.863 0.04 . 2 . . . . 67 E QB . 16378 1 730 . 1 1 67 67 GLU HG2 H 1 2.138 0.04 . 2 . . . . 67 E QG . 16378 1 731 . 1 1 67 67 GLU HG3 H 1 2.138 0.04 . 2 . . . . 67 E QG . 16378 1 732 . 1 1 67 67 GLU C C 13 176.041 0.5 . 1 . . . . 67 E C . 16378 1 733 . 1 1 67 67 GLU CA C 13 54.720 0.5 . 1 . . . . 67 E CA . 16378 1 734 . 1 1 67 67 GLU CB C 13 33.457 0.5 . 1 . . . . 67 E CB . 16378 1 735 . 1 1 67 67 GLU CG C 13 36.648 0.5 . 1 . . . . 67 E CG . 16378 1 736 . 1 1 67 67 GLU N N 15 117.528 0.5 . 1 . . . . 67 E N . 16378 1 737 . 1 1 68 68 ALA H H 1 9.160 0.04 . 1 . . . . 68 A H . 16378 1 738 . 1 1 68 68 ALA HA H 1 4.888 0.04 . 1 . . . . 68 A HA . 16378 1 739 . 1 1 68 68 ALA HB1 H 1 1.412 0.04 . 1 . . . . 68 A QB . 16378 1 740 . 1 1 68 68 ALA HB2 H 1 1.412 0.04 . 1 . . . . 68 A QB . 16378 1 741 . 1 1 68 68 ALA HB3 H 1 1.412 0.04 . 1 . . . . 68 A QB . 16378 1 742 . 1 1 68 68 ALA C C 13 175.059 0.5 . 1 . . . . 68 A C . 16378 1 743 . 1 1 68 68 ALA CA C 13 51.081 0.5 . 1 . . . . 68 A CA . 16378 1 744 . 1 1 68 68 ALA CB C 13 22.460 0.5 . 1 . . . . 68 A CB . 16378 1 745 . 1 1 68 68 ALA N N 15 124.729 0.5 . 1 . . . . 68 A N . 16378 1 746 . 1 1 69 69 GLU H H 1 8.809 0.04 . 1 . . . . 69 E H . 16378 1 747 . 1 1 69 69 GLU HA H 1 5.172 0.04 . 1 . . . . 69 E HA . 16378 1 748 . 1 1 69 69 GLU HB2 H 1 1.970 0.04 . 2 . . . . 69 E QB . 16378 1 749 . 1 1 69 69 GLU HB3 H 1 1.970 0.04 . 2 . . . . 69 E QB . 16378 1 750 . 1 1 69 69 GLU HG2 H 1 2.133 0.04 . 2 . . . . 69 E QG . 16378 1 751 . 1 1 69 69 GLU HG3 H 1 2.133 0.04 . 2 . . . . 69 E QG . 16378 1 752 . 1 1 69 69 GLU C C 13 174.991 0.5 . 1 . . . . 69 E C . 16378 1 753 . 1 1 69 69 GLU CA C 13 55.422 0.5 . 1 . . . . 69 E CA . 16378 1 754 . 1 1 69 69 GLU CB C 13 31.144 0.5 . 1 . . . . 69 E CB . 16378 1 755 . 1 1 69 69 GLU CG C 13 37.654 0.5 . 1 . . . . 69 E CG . 16378 1 756 . 1 1 69 69 GLU N N 15 123.590 0.5 . 1 . . . . 69 E N . 16378 1 757 . 1 1 70 70 LEU H H 1 9.124 0.04 . 1 . . . . 70 L H . 16378 1 758 . 1 1 70 70 LEU HA H 1 4.852 0.04 . 1 . . . . 70 L HA . 16378 1 759 . 1 1 70 70 LEU HB2 H 1 1.459 0.04 . 2 . . . . 70 L HB2 . 16378 1 760 . 1 1 70 70 LEU HB3 H 1 1.282 0.04 . 2 . . . . 70 L HB3 . 16378 1 761 . 1 1 70 70 LEU C C 13 174.757 0.5 . 1 . . . . 70 L C . 16378 1 762 . 1 1 70 70 LEU CA C 13 53.319 0.5 . 1 . . . . 70 L CA . 16378 1 763 . 1 1 70 70 LEU CB C 13 44.702 0.5 . 1 . . . . 70 L CB . 16378 1 764 . 1 1 70 70 LEU N N 15 126.591 0.5 . 1 . . . . 70 L N . 16378 1 765 . 1 1 71 71 VAL H H 1 8.277 0.04 . 1 . . . . 71 V H . 16378 1 766 . 1 1 71 71 VAL HA H 1 4.443 0.04 . 1 . . . . 71 V HA . 16378 1 767 . 1 1 71 71 VAL HB H 1 1.931 0.04 . 1 . . . . 71 V HB . 16378 1 768 . 1 1 71 71 VAL HG11 H 1 0.895 0.04 . 2 . . . . 71 V QG1 . 16378 1 769 . 1 1 71 71 VAL HG12 H 1 0.895 0.04 . 2 . . . . 71 V QG1 . 16378 1 770 . 1 1 71 71 VAL HG13 H 1 0.895 0.04 . 2 . . . . 71 V QG1 . 16378 1 771 . 1 1 71 71 VAL C C 13 175.847 0.5 . 1 . . . . 71 V C . 16378 1 772 . 1 1 71 71 VAL CA C 13 61.302 0.5 . 1 . . . . 71 V CA . 16378 1 773 . 1 1 71 71 VAL CB C 13 32.562 0.5 . 1 . . . . 71 V CB . 16378 1 774 . 1 1 71 71 VAL CG1 C 13 21.129 0.5 . 2 . . . . 71 V CG1 . 16378 1 775 . 1 1 71 71 VAL N N 15 121.541 0.5 . 1 . . . . 71 V N . 16378 1 776 . 1 1 72 72 LEU H H 1 8.621 0.04 . 1 . . . . 72 L H . 16378 1 777 . 1 1 72 72 LEU HA H 1 4.043 0.04 . 1 . . . . 72 L HA . 16378 1 778 . 1 1 72 72 LEU HB2 H 1 1.934 0.04 . 2 . . . . 72 L HB2 . 16378 1 779 . 1 1 72 72 LEU HB3 H 1 1.067 0.04 . 2 . . . . 72 L HB3 . 16378 1 780 . 1 1 72 72 LEU HD11 H 1 0.623 0.04 . 2 . . . . 72 L QD1 . 16378 1 781 . 1 1 72 72 LEU HD12 H 1 0.623 0.04 . 2 . . . . 72 L QD1 . 16378 1 782 . 1 1 72 72 LEU HD13 H 1 0.623 0.04 . 2 . . . . 72 L QD1 . 16378 1 783 . 1 1 72 72 LEU HG H 1 0.816 0.04 . 1 . . . . 72 L HG . 16378 1 784 . 1 1 72 72 LEU C C 13 177.010 0.5 . 1 . . . . 72 L C . 16378 1 785 . 1 1 72 72 LEU CA C 13 55.771 0.5 . 1 . . . . 72 L CA . 16378 1 786 . 1 1 72 72 LEU CB C 13 42.111 0.5 . 1 . . . . 72 L CB . 16378 1 787 . 1 1 72 72 LEU CD1 C 13 23.223 0.5 . 2 . . . . 72 L CD1 . 16378 1 788 . 1 1 72 72 LEU CG C 13 27.022 0.5 . 1 . . . . 72 L CG . 16378 1 789 . 1 1 72 72 LEU N N 15 123.721 0.5 . 1 . . . . 72 L N . 16378 1 790 . 1 1 73 73 LYS H H 1 7.582 0.04 . 1 . . . . 73 K H . 16378 1 791 . 1 1 73 73 LYS HA H 1 4.877 0.04 . 1 . . . . 73 K HA . 16378 1 792 . 1 1 73 73 LYS HB2 H 1 1.828 0.04 . 2 . . . . 73 K HB2 . 16378 1 793 . 1 1 73 73 LYS HB3 H 1 1.694 0.04 . 2 . . . . 73 K HB3 . 16378 1 794 . 1 1 73 73 LYS C C 13 172.099 0.5 . 1 . . . . 73 K C . 16378 1 795 . 1 1 73 73 LYS CA C 13 53.415 0.5 . 1 . . . . 73 K CA . 16378 1 796 . 1 1 73 73 LYS CB C 13 36.407 0.5 . 1 . . . . 73 K CB . 16378 1 797 . 1 1 73 73 LYS N N 15 120.485 0.5 . 1 . . . . 73 K N . 16378 1 798 . 1 1 74 74 PRO HA H 1 5.273 0.04 . 1 . . . . 74 P HA . 16378 1 799 . 1 1 74 74 PRO HB2 H 1 2.451 0.04 . 2 . . . . 74 P HB2 . 16378 1 800 . 1 1 74 74 PRO HB3 H 1 1.870 0.04 . 2 . . . . 74 P HB3 . 16378 1 801 . 1 1 74 74 PRO HD2 H 1 3.632 0.04 . 2 . . . . 74 P QD . 16378 1 802 . 1 1 74 74 PRO HD3 H 1 3.632 0.04 . 2 . . . . 74 P QD . 16378 1 803 . 1 1 74 74 PRO HG2 H 1 2.063 0.04 . 2 . . . . 74 P HG2 . 16378 1 804 . 1 1 74 74 PRO C C 13 176.785 0.5 . 1 . . . . 74 P C . 16378 1 805 . 1 1 74 74 PRO CA C 13 61.547 0.5 . 1 . . . . 74 P CA . 16378 1 806 . 1 1 74 74 PRO CB C 13 31.984 0.5 . 1 . . . . 74 P CB . 16378 1 807 . 1 1 74 74 PRO CD C 13 51.380 0.5 . 1 . . . . 74 P CD . 16378 1 808 . 1 1 74 74 PRO CG C 13 27.597 0.5 . 1 . . . . 74 P CG . 16378 1 809 . 1 1 75 75 PHE H H 1 8.135 0.04 . 1 . . . . 75 F H . 16378 1 810 . 1 1 75 75 PHE HA H 1 4.755 0.04 . 1 . . . . 75 F HA . 16378 1 811 . 1 1 75 75 PHE HB2 H 1 3.209 0.04 . 2 . . . . 75 F HB2 . 16378 1 812 . 1 1 75 75 PHE HB3 H 1 3.015 0.04 . 2 . . . . 75 F HB3 . 16378 1 813 . 1 1 75 75 PHE HD1 H 1 7.402 0.04 . 3 . . . . 75 F QD . 16378 1 814 . 1 1 75 75 PHE HD2 H 1 7.402 0.04 . 3 . . . . 75 F QD . 16378 1 815 . 1 1 75 75 PHE HE1 H 1 7.196 0.04 . 3 . . . . 75 F QE . 16378 1 816 . 1 1 75 75 PHE HE2 H 1 7.196 0.04 . 3 . . . . 75 F QE . 16378 1 817 . 1 1 75 75 PHE C C 13 176.184 0.5 . 1 . . . . 75 F C . 16378 1 818 . 1 1 75 75 PHE CA C 13 56.904 0.5 . 1 . . . . 75 F CA . 16378 1 819 . 1 1 75 75 PHE CB C 13 39.053 0.5 . 1 . . . . 75 F CB . 16378 1 820 . 1 1 75 75 PHE CD1 C 13 132.319 0.5 . 3 . . . . 75 F CD1 . 16378 1 821 . 1 1 75 75 PHE N N 15 121.675 0.5 . 1 . . . . 75 F N . 16378 1 822 . 1 1 76 76 PRO C C 13 177.857 0.5 . 1 . . . . 76 P C . 16378 1 823 . 1 1 77 77 HIS H H 1 8.547 0.04 . 1 . . . . 77 H H . 16378 1 824 . 1 1 77 77 HIS HA H 1 4.545 0.04 . 1 . . . . 77 H HA . 16378 1 825 . 1 1 77 77 HIS HB2 H 1 3.155 0.04 . 2 . . . . 77 H QB . 16378 1 826 . 1 1 77 77 HIS HB3 H 1 3.155 0.04 . 2 . . . . 77 H QB . 16378 1 827 . 1 1 77 77 HIS C C 13 174.435 0.5 . 1 . . . . 77 H C . 16378 1 828 . 1 1 77 77 HIS CA C 13 56.204 0.5 . 1 . . . . 77 H CA . 16378 1 829 . 1 1 77 77 HIS CB C 13 29.010 0.5 . 1 . . . . 77 H CB . 16378 1 830 . 1 1 77 77 HIS N N 15 113.170 0.5 . 1 . . . . 77 H N . 16378 1 831 . 1 1 78 78 HIS H H 1 7.444 0.04 . 1 . . . . 78 H H . 16378 1 832 . 1 1 78 78 HIS HA H 1 5.085 0.04 . 1 . . . . 78 H HA . 16378 1 833 . 1 1 78 78 HIS HB2 H 1 3.133 0.04 . 2 . . . . 78 H QB . 16378 1 834 . 1 1 78 78 HIS HB3 H 1 3.133 0.04 . 2 . . . . 78 H QB . 16378 1 835 . 1 1 78 78 HIS C C 13 172.040 0.5 . 1 . . . . 78 H C . 16378 1 836 . 1 1 78 78 HIS CA C 13 53.824 0.5 . 1 . . . . 78 H CA . 16378 1 837 . 1 1 78 78 HIS CB C 13 30.623 0.5 . 1 . . . . 78 H CB . 16378 1 838 . 1 1 78 78 HIS N N 15 116.822 0.5 . 1 . . . . 78 H N . 16378 1 839 . 1 1 79 79 PRO HA H 1 4.493 0.04 . 1 . . . . 79 P HA . 16378 1 840 . 1 1 79 79 PRO HB2 H 1 2.344 0.04 . 2 . . . . 79 P HB2 . 16378 1 841 . 1 1 79 79 PRO HB3 H 1 1.978 0.04 . 2 . . . . 79 P HB3 . 16378 1 842 . 1 1 79 79 PRO HD2 H 1 3.697 0.04 . 2 . . . . 79 P HD2 . 16378 1 843 . 1 1 79 79 PRO HD3 H 1 3.407 0.04 . 2 . . . . 79 P HD3 . 16378 1 844 . 1 1 79 79 PRO HG2 H 1 1.976 0.04 . 2 . . . . 79 P QG . 16378 1 845 . 1 1 79 79 PRO HG3 H 1 1.976 0.04 . 2 . . . . 79 P QG . 16378 1 846 . 1 1 79 79 PRO C C 13 176.404 0.5 . 1 . . . . 79 P C . 16378 1 847 . 1 1 79 79 PRO CA C 13 64.768 0.5 . 1 . . . . 79 P CA . 16378 1 848 . 1 1 79 79 PRO CB C 13 32.176 0.5 . 1 . . . . 79 P CB . 16378 1 849 . 1 1 79 79 PRO CD C 13 50.334 0.5 . 1 . . . . 79 P CD . 16378 1 850 . 1 1 79 79 PRO CG C 13 27.101 0.5 . 1 . . . . 79 P CG . 16378 1 851 . 1 1 80 80 ASN H H 1 8.515 0.04 . 1 . . . . 80 N H . 16378 1 852 . 1 1 80 80 ASN HA H 1 4.790 0.04 . 1 . . . . 80 N HA . 16378 1 853 . 1 1 80 80 ASN HB2 H 1 2.919 0.04 . 2 . . . . 80 N QB . 16378 1 854 . 1 1 80 80 ASN HB3 H 1 2.919 0.04 . 2 . . . . 80 N QB . 16378 1 855 . 1 1 80 80 ASN C C 13 174.492 0.5 . 1 . . . . 80 N C . 16378 1 856 . 1 1 80 80 ASN CA C 13 53.294 0.5 . 1 . . . . 80 N CA . 16378 1 857 . 1 1 80 80 ASN CB C 13 38.383 0.5 . 1 . . . . 80 N CB . 16378 1 858 . 1 1 80 80 ASN N N 15 114.037 0.5 . 1 . . . . 80 N N . 16378 1 859 . 1 1 81 81 GLN H H 1 8.369 0.04 . 1 . . . . 81 Q H . 16378 1 860 . 1 1 81 81 GLN HA H 1 4.668 0.04 . 1 . . . . 81 Q HA . 16378 1 861 . 1 1 81 81 GLN HB2 H 1 2.167 0.04 . 2 . . . . 81 Q HB2 . 16378 1 862 . 1 1 81 81 GLN HG2 H 1 2.223 0.04 . 2 . . . . 81 Q QG . 16378 1 863 . 1 1 81 81 GLN HG3 H 1 2.223 0.04 . 2 . . . . 81 Q QG . 16378 1 864 . 1 1 81 81 GLN C C 13 173.563 0.5 . 1 . . . . 81 Q C . 16378 1 865 . 1 1 81 81 GLN CA C 13 54.950 0.5 . 1 . . . . 81 Q CA . 16378 1 866 . 1 1 81 81 GLN CB C 13 30.691 0.5 . 1 . . . . 81 Q CB . 16378 1 867 . 1 1 81 81 GLN CG C 13 33.873 0.5 . 1 . . . . 81 Q CG . 16378 1 868 . 1 1 81 81 GLN N N 15 122.498 0.5 . 1 . . . . 81 Q N . 16378 1 869 . 1 1 82 82 ILE HA H 1 4.649 0.04 . 1 . . . . 82 I HA . 16378 1 870 . 1 1 82 82 ILE HB H 1 1.713 0.04 . 1 . . . . 82 I HB . 16378 1 871 . 1 1 82 82 ILE HD11 H 1 0.585 0.04 . 1 . . . . 82 I QD1 . 16378 1 872 . 1 1 82 82 ILE HD12 H 1 0.585 0.04 . 1 . . . . 82 I QD1 . 16378 1 873 . 1 1 82 82 ILE HD13 H 1 0.585 0.04 . 1 . . . . 82 I QD1 . 16378 1 874 . 1 1 82 82 ILE HG12 H 1 1.316 0.04 . 1 . . . . 82 I QG1 . 16378 1 875 . 1 1 82 82 ILE HG13 H 1 1.316 0.04 . 1 . . . . 82 I QG1 . 16378 1 876 . 1 1 82 82 ILE HG21 H 1 0.599 0.04 . 1 . . . . 82 I QG2 . 16378 1 877 . 1 1 82 82 ILE HG22 H 1 0.599 0.04 . 1 . . . . 82 I QG2 . 16378 1 878 . 1 1 82 82 ILE HG23 H 1 0.599 0.04 . 1 . . . . 82 I QG2 . 16378 1 879 . 1 1 82 82 ILE C C 13 176.221 0.5 . 1 . . . . 82 I C . 16378 1 880 . 1 1 82 82 ILE CA C 13 58.593 0.5 . 1 . . . . 82 I CA . 16378 1 881 . 1 1 82 82 ILE CB C 13 39.189 0.5 . 1 . . . . 82 I CB . 16378 1 882 . 1 1 82 82 ILE CD1 C 13 12.046 0.5 . 1 . . . . 82 I CD1 . 16378 1 883 . 1 1 82 82 ILE CG1 C 13 26.056 0.5 . 1 . . . . 82 I CG1 . 16378 1 884 . 1 1 82 82 ILE CG2 C 13 18.468 0.5 . 1 . . . . 82 I CG2 . 16378 1 885 . 1 1 83 83 GLY H H 1 7.971 0.04 . 1 . . . . 83 G H . 16378 1 886 . 1 1 83 83 GLY HA2 H 1 4.143 0.04 . 2 . . . . 83 G HA2 . 16378 1 887 . 1 1 83 83 GLY HA3 H 1 4.056 0.04 . 2 . . . . 83 G HA3 . 16378 1 888 . 1 1 83 83 GLY CA C 13 46.447 0.5 . 1 . . . . 83 G CA . 16378 1 889 . 1 1 83 83 GLY N N 15 106.440 0.5 . 1 . . . . 83 G N . 16378 1 890 . 1 1 84 84 LEU HA H 1 4.263 0.04 . 1 . . . . 84 L HA . 16378 1 891 . 1 1 84 84 LEU HB2 H 1 1.981 0.04 . 2 . . . . 84 L QB . 16378 1 892 . 1 1 84 84 LEU HB3 H 1 1.981 0.04 . 2 . . . . 84 L QB . 16378 1 893 . 1 1 84 84 LEU C C 13 177.910 0.5 . 1 . . . . 84 L C . 16378 1 894 . 1 1 84 84 LEU CA C 13 58.001 0.5 . 1 . . . . 84 L CA . 16378 1 895 . 1 1 84 84 LEU CB C 13 43.547 0.5 . 1 . . . . 84 L CB . 16378 1 896 . 1 1 85 85 GLY H H 1 7.359 0.04 . 1 . . . . 85 G H . 16378 1 897 . 1 1 85 85 GLY HA2 H 1 4.253 0.04 . 2 . . . . 85 G HA2 . 16378 1 898 . 1 1 85 85 GLY HA3 H 1 3.786 0.04 . 2 . . . . 85 G HA3 . 16378 1 899 . 1 1 85 85 GLY CA C 13 45.131 0.5 . 1 . . . . 85 G CA . 16378 1 900 . 1 1 85 85 GLY N N 15 104.324 0.5 . 1 . . . . 85 G N . 16378 1 901 . 1 1 86 86 VAL HA H 1 5.226 0.04 . 1 . . . . 86 V HA . 16378 1 902 . 1 1 86 86 VAL HB H 1 2.214 0.04 . 1 . . . . 86 V HB . 16378 1 903 . 1 1 86 86 VAL HG11 H 1 0.728 0.04 . 2 . . . . 86 V QG1 . 16378 1 904 . 1 1 86 86 VAL HG12 H 1 0.728 0.04 . 2 . . . . 86 V QG1 . 16378 1 905 . 1 1 86 86 VAL HG13 H 1 0.728 0.04 . 2 . . . . 86 V QG1 . 16378 1 906 . 1 1 86 86 VAL HG21 H 1 0.708 0.04 . 2 . . . . 86 V QG2 . 16378 1 907 . 1 1 86 86 VAL HG22 H 1 0.708 0.04 . 2 . . . . 86 V QG2 . 16378 1 908 . 1 1 86 86 VAL HG23 H 1 0.708 0.04 . 2 . . . . 86 V QG2 . 16378 1 909 . 1 1 86 86 VAL C C 13 174.897 0.5 . 1 . . . . 86 V C . 16378 1 910 . 1 1 86 86 VAL CA C 13 58.541 0.5 . 1 . . . . 86 V CA . 16378 1 911 . 1 1 86 86 VAL CB C 13 35.247 0.5 . 1 . . . . 86 V CB . 16378 1 912 . 1 1 86 86 VAL CG1 C 13 23.065 0.5 . 2 . . . . 86 V CG1 . 16378 1 913 . 1 1 86 86 VAL CG2 C 13 18.660 0.5 . 2 . . . . 86 V CG2 . 16378 1 914 . 1 1 87 87 THR H H 1 8.475 0.04 . 1 . . . . 87 T H . 16378 1 915 . 1 1 87 87 THR HA H 1 4.797 0.04 . 1 . . . . 87 T HA . 16378 1 916 . 1 1 87 87 THR HB H 1 4.172 0.04 . 1 . . . . 87 T HB . 16378 1 917 . 1 1 87 87 THR HG21 H 1 1.145 0.04 . 1 . . . . 87 T QG2 . 16378 1 918 . 1 1 87 87 THR HG22 H 1 1.145 0.04 . 1 . . . . 87 T QG2 . 16378 1 919 . 1 1 87 87 THR HG23 H 1 1.145 0.04 . 1 . . . . 87 T QG2 . 16378 1 920 . 1 1 87 87 THR C C 13 174.248 0.5 . 1 . . . . 87 T C . 16378 1 921 . 1 1 87 87 THR CA C 13 61.160 0.5 . 1 . . . . 87 T CA . 16378 1 922 . 1 1 87 87 THR CB C 13 69.983 0.5 . 1 . . . . 87 T CB . 16378 1 923 . 1 1 87 87 THR N N 15 115.252 0.5 . 1 . . . . 87 T N . 16378 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_PEG_RDC _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode PEG_RDC _RDC_list.Entry_ID 16378 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 13 '2D 15N HSQCTROSY' . . . 16378 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 6 $NMRDraw . . 16378 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 3 3 GLU N N 15 . . 1 1 3 3 GLU H N 1 . 1.434 . . 1.5 . . . . 3 E N . 3 E H 16378 1 2 DNH . 1 1 4 4 ALA N N 15 . . 1 1 4 4 ALA H N 1 . 3.53 . . 1.5 . . . . 4 A N . 4 A H 16378 1 3 DNH . 1 1 5 5 LYS N N 15 . . 1 1 5 5 LYS H N 1 . 3.206 . . 1.5 . . . . 5 K N . 5 K H 16378 1 4 DNH . 1 1 6 6 GLY N N 15 . . 1 1 6 6 GLY H N 1 . 3.78 . . 1.5 . . . . 6 G N . 6 G H 16378 1 5 DNH . 1 1 9 9 VAL N N 15 . . 1 1 9 9 VAL H N 1 . 2.13 . . 1.5 . . . . 9 V N . 9 V H 16378 1 6 DNH . 1 1 10 10 MET N N 15 . . 1 1 10 10 MET H N 1 . -6.154 . . 1.5 . . . . 10 M N . 10 M H 16378 1 7 DNH . 1 1 12 12 VAL N N 15 . . 1 1 12 12 VAL H N 1 . 5.212 . . 1.5 . . . . 12 V N . 12 V H 16378 1 8 DNH . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU H N 1 . 10.08 . . 1.5 . . . . 13 L N . 13 L H 16378 1 9 DNH . 1 1 16 16 MET N N 15 . . 1 1 16 16 MET H N 1 . -9.798 . . 1.5 . . . . 16 M N . 16 M H 16378 1 10 DNH . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA H N 1 . 5.744 . . 1.5 . . . . 18 A N . 18 A H 16378 1 11 DNH . 1 1 19 19 ALA N N 15 . . 1 1 19 19 ALA H N 1 . -11.612 . . 1.5 . . . . 19 A N . 19 A H 16378 1 12 DNH . 1 1 20 20 GLY N N 15 . . 1 1 20 20 GLY H N 1 . -5.574 . . 1.5 . . . . 20 G N . 20 G H 16378 1 13 DNH . 1 1 21 21 ARG N N 15 . . 1 1 21 21 ARG H N 1 . 1.878 . . 1.5 . . . . 21 R N . 21 R H 16378 1 14 DNH . 1 1 22 22 LEU N N 15 . . 1 1 22 22 LEU H N 1 . -7.2 . . 1.5 . . . . 22 L N . 22 L H 16378 1 15 DNH . 1 1 23 23 GLU N N 15 . . 1 1 23 23 GLU H N 1 . 3.462 . . 1.5 . . . . 23 E N . 23 E H 16378 1 16 DNH . 1 1 24 24 ALA N N 15 . . 1 1 24 24 ALA H N 1 . 5.212 . . 1.5 . . . . 24 A N . 24 A H 16378 1 17 DNH . 1 1 25 25 GLY N N 15 . . 1 1 25 25 GLY H N 1 . -0.512 . . 1.5 . . . . 25 G N . 25 G H 16378 1 18 DNH . 1 1 27 27 ARG N N 15 . . 1 1 27 27 ARG H N 1 . 1.278 . . 1.5 . . . . 27 R N . 27 R H 16378 1 19 DNH . 1 1 29 29 ALA N N 15 . . 1 1 29 29 ALA H N 1 . 1.426 . . 1.5 . . . . 29 A N . 29 A H 16378 1 20 DNH . 1 1 30 30 ALA N N 15 . . 1 1 30 30 ALA H N 1 . 9.258 . . 1.5 . . . . 30 A N . 30 A H 16378 1 21 DNH . 1 1 31 31 ILE N N 15 . . 1 1 31 31 ILE H N 1 . 8.692 . . 1.5 . . . . 31 I N . 31 I H 16378 1 22 DNH . 1 1 32 32 ASP N N 15 . . 1 1 32 32 ASP H N 1 . 8.762 . . 1.5 . . . . 32 D N . 32 D H 16378 1 23 DNH . 1 1 33 33 GLY N N 15 . . 1 1 33 33 GLY H N 1 . 6.13 . . 1.5 . . . . 33 G N . 33 G H 16378 1 24 DNH . 1 1 34 34 GLN N N 15 . . 1 1 34 34 GLN H N 1 . -2.19 . . 1.5 . . . . 34 Q N . 34 Q H 16378 1 25 DNH . 1 1 36 36 ILE N N 15 . . 1 1 36 36 ILE H N 1 . 3.482 . . 1.5 . . . . 36 I N . 36 I H 16378 1 26 DNH . 1 1 37 37 ASN N N 15 . . 1 1 37 37 ASN H N 1 . -8.696 . . 1.5 . . . . 37 N N . 37 N H 16378 1 27 DNH . 1 1 38 38 THR N N 15 . . 1 1 38 38 THR H N 1 . -4.908 . . 1.5 . . . . 38 T N . 38 T H 16378 1 28 DNH . 1 1 40 40 GLU N N 15 . . 1 1 40 40 GLU H N 1 . -12.842 . . 1.5 . . . . 40 E N . 40 E H 16378 1 29 DNH . 1 1 41 41 GLN N N 15 . . 1 1 41 41 GLN H N 1 . -15.386 . . 1.5 . . . . 41 Q N . 41 Q H 16378 1 30 DNH . 1 1 42 42 ILE N N 15 . . 1 1 42 42 ILE H N 1 . -6.37 . . 1.5 . . . . 42 I N . 42 I H 16378 1 31 DNH . 1 1 43 43 VAL N N 15 . . 1 1 43 43 VAL H N 1 . -10.81 . . 1.5 . . . . 43 V N . 43 V H 16378 1 32 DNH . 1 1 44 44 SER N N 15 . . 1 1 44 44 SER H N 1 . -16.788 . . 1.5 . . . . 44 S N . 44 S H 16378 1 33 DNH . 1 1 45 45 TYR N N 15 . . 1 1 45 45 TYR H N 1 . -13.548 . . 1.5 . . . . 45 Y N . 45 Y H 16378 1 34 DNH . 1 1 46 46 VAL N N 15 . . 1 1 46 46 VAL H N 1 . -11.622 . . 1.5 . . . . 46 V N . 46 V H 16378 1 35 DNH . 1 1 50 50 GLN N N 15 . . 1 1 50 50 GLN H N 1 . 6.62 . . 1.5 . . . . 50 Q N . 50 Q H 16378 1 36 DNH . 1 1 51 51 ALA N N 15 . . 1 1 51 51 ALA H N 1 . -2.272 . . 1.5 . . . . 51 A N . 51 A H 16378 1 37 DNH . 1 1 52 52 GLY N N 15 . . 1 1 52 52 GLY H N 1 . -6.318 . . 1.5 . . . . 52 G N . 52 G H 16378 1 38 DNH . 1 1 53 53 ASP N N 15 . . 1 1 53 53 ASP H N 1 . 6.454 . . 1.5 . . . . 53 D N . 53 D H 16378 1 39 DNH . 1 1 55 55 VAL N N 15 . . 1 1 55 55 VAL H N 1 . 11.422 . . 1.5 . . . . 55 V N . 55 V H 16378 1 40 DNH . 1 1 56 56 ARG N N 15 . . 1 1 56 56 ARG H N 1 . 7.164 . . 1.5 . . . . 56 R N . 56 R H 16378 1 41 DNH . 1 1 57 57 VAL N N 15 . . 1 1 57 57 VAL H N 1 . 4.152 . . 1.5 . . . . 57 V N . 57 V H 16378 1 42 DNH . 1 1 58 58 THR N N 15 . . 1 1 58 58 THR H N 1 . 6.372 . . 1.5 . . . . 58 T N . 58 T H 16378 1 43 DNH . 1 1 59 59 PHE N N 15 . . 1 1 59 59 PHE H N 1 . 5.478 . . 1.5 . . . . 59 F N . 59 F H 16378 1 44 DNH . 1 1 60 60 ILE N N 15 . . 1 1 60 60 ILE H N 1 . 4.654 . . 1.5 . . . . 60 I N . 60 I H 16378 1 45 DNH . 1 1 61 61 ARG N N 15 . . 1 1 61 61 ARG H N 1 . 9.004 . . 1.5 . . . . 61 R N . 61 R H 16378 1 46 DNH . 1 1 62 62 ASP N N 15 . . 1 1 62 62 ASP H N 1 . 7.718 . . 1.5 . . . . 62 D N . 62 D H 16378 1 47 DNH . 1 1 63 63 ARG N N 15 . . 1 1 63 63 ARG H N 1 . 4.18 . . 1.5 . . . . 63 R N . 63 R H 16378 1 48 DNH . 1 1 64 64 LYS N N 15 . . 1 1 64 64 LYS H N 1 . 6.87 . . 1.5 . . . . 64 K N . 64 K H 16378 1 49 DNH . 1 1 65 65 GLN N N 15 . . 1 1 65 65 GLN H N 1 . 1.546 . . 1.5 . . . . 65 Q N . 65 Q H 16378 1 50 DNH . 1 1 67 67 GLU N N 15 . . 1 1 67 67 GLU H N 1 . 6.674 . . 1.5 . . . . 67 E N . 67 E H 16378 1 51 DNH . 1 1 68 68 ALA N N 15 . . 1 1 68 68 ALA H N 1 . 4.642 . . 1.5 . . . . 68 A N . 68 A H 16378 1 52 DNH . 1 1 69 69 GLU N N 15 . . 1 1 69 69 GLU H N 1 . 4.59 . . 1.5 . . . . 69 E N . 69 E H 16378 1 53 DNH . 1 1 70 70 LEU N N 15 . . 1 1 70 70 LEU H N 1 . 9.758 . . 1.5 . . . . 70 L N . 70 L H 16378 1 54 DNH . 1 1 71 71 VAL N N 15 . . 1 1 71 71 VAL H N 1 . 9.144 . . 1.5 . . . . 71 V N . 71 V H 16378 1 55 DNH . 1 1 72 72 LEU N N 15 . . 1 1 72 72 LEU H N 1 . 9.928 . . 1.5 . . . . 72 L N . 72 L H 16378 1 56 DNH . 1 1 73 73 LYS N N 15 . . 1 1 73 73 LYS H N 1 . -13.07 . . 1.5 . . . . 73 K N . 73 K H 16378 1 57 DNH . 1 1 75 75 PHE N N 15 . . 1 1 75 75 PHE H N 1 . 6.568 . . 1.5 . . . . 75 F N . 75 F H 16378 1 58 DNH . 1 1 80 80 ASN N N 15 . . 1 1 80 80 ASN H N 1 . 7.758 . . 1.5 . . . . 80 N N . 80 N H 16378 1 59 DNH . 1 1 81 81 GLN N N 15 . . 1 1 81 81 GLN H N 1 . 7.504 . . 1.5 . . . . 81 Q N . 81 Q H 16378 1 60 DNH . 1 1 83 83 GLY N N 15 . . 1 1 83 83 GLY H N 1 . 0.252 . . 1.5 . . . . 83 G N . 83 G H 16378 1 61 DNH . 1 1 85 85 GLY N N 15 . . 1 1 85 85 GLY H N 1 . -12.408 . . 1.5 . . . . 85 G N . 85 G H 16378 1 62 DNH . 1 1 87 87 THR N N 15 . . 1 1 87 87 THR H N 1 . -0.302 . . 1.5 . . . . 87 T N . 87 T H 16378 1 stop_ save_ save_GEL_RDC _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode GEL_RDC _RDC_list.Entry_ID 16378 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 14 '2D 15N HSQCTROSY' . . . 16378 2 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 6 $NMRDraw . . 16378 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 3 3 GLU N N 15 . . 1 1 3 3 GLU H N 1 . -0.538 . . 1.5 . . . . 3 E N . 3 E H 16378 2 2 DNH . 1 1 4 4 ALA N N 15 . . 1 1 4 4 ALA H N 1 . -1.382 . . 1.5 . . . . 4 A N . 4 A H 16378 2 3 DNH . 1 1 5 5 LYS N N 15 . . 1 1 5 5 LYS H N 1 . -1.762 . . 1.5 . . . . 5 K N . 5 K H 16378 2 4 DNH . 1 1 6 6 GLY N N 15 . . 1 1 6 6 GLY H N 1 . -4.656 . . 1.5 . . . . 6 G N . 6 G H 16378 2 5 DNH . 1 1 8 8 TYR N N 15 . . 1 1 8 8 TYR H N 1 . 3.878 . . 1.5 . . . . 8 Y N . 8 Y H 16378 2 6 DNH . 1 1 10 10 MET N N 15 . . 1 1 10 10 MET H N 1 . -2.344 . . 1.5 . . . . 10 M N . 10 M H 16378 2 7 DNH . 1 1 11 11 SER N N 15 . . 1 1 11 11 SER H N 1 . -12.2 . . 1.5 . . . . 11 S N . 11 S H 16378 2 8 DNH . 1 1 12 12 VAL N N 15 . . 1 1 12 12 VAL H N 1 . -9.048 . . 1.5 . . . . 12 V N . 12 V H 16378 2 9 DNH . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU H N 1 . -6.434 . . 1.5 . . . . 13 L N . 13 L H 16378 2 10 DNH . 1 1 16 16 MET N N 15 . . 1 1 16 16 MET H N 1 . -1.818 . . 1.5 . . . . 16 M N . 16 M H 16378 2 11 DNH . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA H N 1 . 3.832 . . 1.5 . . . . 18 A N . 18 A H 16378 2 12 DNH . 1 1 19 19 ALA N N 15 . . 1 1 19 19 ALA H N 1 . 2.968 . . 1.5 . . . . 19 A N . 19 A H 16378 2 13 DNH . 1 1 20 20 GLY N N 15 . . 1 1 20 20 GLY H N 1 . -3.084 . . 1.5 . . . . 20 G N . 20 G H 16378 2 14 DNH . 1 1 21 21 ARG N N 15 . . 1 1 21 21 ARG H N 1 . 2.228 . . 1.5 . . . . 21 R N . 21 R H 16378 2 15 DNH . 1 1 22 22 LEU N N 15 . . 1 1 22 22 LEU H N 1 . 5.514 . . 1.5 . . . . 22 L N . 22 L H 16378 2 16 DNH . 1 1 23 23 GLU N N 15 . . 1 1 23 23 GLU H N 1 . 2.614 . . 1.5 . . . . 23 E N . 23 E H 16378 2 17 DNH . 1 1 24 24 ALA N N 15 . . 1 1 24 24 ALA H N 1 . -0.094 . . 1.5 . . . . 24 A N . 24 A H 16378 2 18 DNH . 1 1 25 25 GLY N N 15 . . 1 1 25 25 GLY H N 1 . 0.19 . . 1.5 . . . . 25 G N . 25 G H 16378 2 19 DNH . 1 1 28 28 ILE N N 15 . . 1 1 28 28 ILE H N 1 . 0.722 . . 1.5 . . . . 28 I N . 28 I H 16378 2 20 DNH . 1 1 29 29 ALA N N 15 . . 1 1 29 29 ALA H N 1 . -0.188 . . 1.5 . . . . 29 A N . 29 A H 16378 2 21 DNH . 1 1 30 30 ALA N N 15 . . 1 1 30 30 ALA H N 1 . -1.85 . . 1.5 . . . . 30 A N . 30 A H 16378 2 22 DNH . 1 1 31 31 ILE N N 15 . . 1 1 31 31 ILE H N 1 . -0.772 . . 1.5 . . . . 31 I N . 31 I H 16378 2 23 DNH . 1 1 32 32 ASP N N 15 . . 1 1 32 32 ASP H N 1 . -4.182 . . 1.5 . . . . 32 D N . 32 D H 16378 2 24 DNH . 1 1 33 33 GLY N N 15 . . 1 1 33 33 GLY H N 1 . -8.732 . . 1.5 . . . . 33 G N . 33 G H 16378 2 25 DNH . 1 1 34 34 GLN N N 15 . . 1 1 34 34 GLN H N 1 . 3.716 . . 1.5 . . . . 34 Q N . 34 Q H 16378 2 26 DNH . 1 1 36 36 ILE N N 15 . . 1 1 36 36 ILE H N 1 . 0.148 . . 1.5 . . . . 36 I N . 36 I H 16378 2 27 DNH . 1 1 37 37 ASN N N 15 . . 1 1 37 37 ASN H N 1 . -4.19 . . 1.5 . . . . 37 N N . 37 N H 16378 2 28 DNH . 1 1 38 38 THR N N 15 . . 1 1 38 38 THR H N 1 . -3.82 . . 1.5 . . . . 38 T N . 38 T H 16378 2 29 DNH . 1 1 40 40 GLU N N 15 . . 1 1 40 40 GLU H N 1 . 3.048 . . 1.5 . . . . 40 E N . 40 E H 16378 2 30 DNH . 1 1 41 41 GLN N N 15 . . 1 1 41 41 GLN H N 1 . 0.236 . . 1.5 . . . . 41 Q N . 41 Q H 16378 2 31 DNH . 1 1 42 42 ILE N N 15 . . 1 1 42 42 ILE H N 1 . -4.918 . . 1.5 . . . . 42 I N . 42 I H 16378 2 32 DNH . 1 1 43 43 VAL N N 15 . . 1 1 43 43 VAL H N 1 . 2.97 . . 1.5 . . . . 43 V N . 43 V H 16378 2 33 DNH . 1 1 44 44 SER N N 15 . . 1 1 44 44 SER H N 1 . 3.614 . . 1.5 . . . . 44 S N . 44 S H 16378 2 34 DNH . 1 1 45 45 TYR N N 15 . . 1 1 45 45 TYR H N 1 . -1.026 . . 1.5 . . . . 45 Y N . 45 Y H 16378 2 35 DNH . 1 1 46 46 VAL N N 15 . . 1 1 46 46 VAL H N 1 . -3.134 . . 1.5 . . . . 46 V N . 46 V H 16378 2 36 DNH . 1 1 51 51 ALA N N 15 . . 1 1 51 51 ALA H N 1 . 3.056 . . 1.5 . . . . 51 A N . 51 A H 16378 2 37 DNH . 1 1 52 52 GLY N N 15 . . 1 1 52 52 GLY H N 1 . -6.75 . . 1.5 . . . . 52 G N . 52 G H 16378 2 38 DNH . 1 1 53 53 ASP N N 15 . . 1 1 53 53 ASP H N 1 . 1.15 . . 1.5 . . . . 53 D N . 53 D H 16378 2 39 DNH . 1 1 55 55 VAL N N 15 . . 1 1 55 55 VAL H N 1 . -5.19 . . 1.5 . . . . 55 V N . 55 V H 16378 2 40 DNH . 1 1 56 56 ARG N N 15 . . 1 1 56 56 ARG H N 1 . -7.306 . . 1.5 . . . . 56 R N . 56 R H 16378 2 41 DNH . 1 1 57 57 VAL N N 15 . . 1 1 57 57 VAL H N 1 . 0.908 . . 1.5 . . . . 57 V N . 57 V H 16378 2 42 DNH . 1 1 58 58 THR N N 15 . . 1 1 58 58 THR H N 1 . 0.03 . . 1.5 . . . . 58 T N . 58 T H 16378 2 43 DNH . 1 1 59 59 PHE N N 15 . . 1 1 59 59 PHE H N 1 . 2.208 . . 1.5 . . . . 59 F N . 59 F H 16378 2 44 DNH . 1 1 60 60 ILE N N 15 . . 1 1 60 60 ILE H N 1 . 1.434 . . 1.5 . . . . 60 I N . 60 I H 16378 2 45 DNH . 1 1 61 61 ARG N N 15 . . 1 1 61 61 ARG H N 1 . -0.022 . . 1.5 . . . . 61 R N . 61 R H 16378 2 46 DNH . 1 1 62 62 ASP N N 15 . . 1 1 62 62 ASP H N 1 . 2.378 . . 1.5 . . . . 62 D N . 62 D H 16378 2 47 DNH . 1 1 63 63 ARG N N 15 . . 1 1 63 63 ARG H N 1 . 2.616 . . 1.5 . . . . 63 R N . 63 R H 16378 2 48 DNH . 1 1 64 64 LYS N N 15 . . 1 1 64 64 LYS H N 1 . -1.272 . . 1.5 . . . . 64 K N . 64 K H 16378 2 49 DNH . 1 1 65 65 GLN N N 15 . . 1 1 65 65 GLN H N 1 . 4.904 . . 1.5 . . . . 65 Q N . 65 Q H 16378 2 50 DNH . 1 1 66 66 HIS N N 15 . . 1 1 66 66 HIS H N 1 . 1.584 . . 1.5 . . . . 66 H N . 66 H H 16378 2 51 DNH . 1 1 67 67 GLU N N 15 . . 1 1 67 67 GLU H N 1 . 2.174 . . 1.5 . . . . 67 E N . 67 E H 16378 2 52 DNH . 1 1 68 68 ALA N N 15 . . 1 1 68 68 ALA H N 1 . -0.184 . . 1.5 . . . . 68 A N . 68 A H 16378 2 53 DNH . 1 1 69 69 GLU N N 15 . . 1 1 69 69 GLU H N 1 . -2.416 . . 1.5 . . . . 69 E N . 69 E H 16378 2 54 DNH . 1 1 70 70 LEU N N 15 . . 1 1 70 70 LEU H N 1 . -0.1 . . 1.5 . . . . 70 L N . 70 L H 16378 2 55 DNH . 1 1 71 71 VAL N N 15 . . 1 1 71 71 VAL H N 1 . -7.898 . . 1.5 . . . . 71 V N . 71 V H 16378 2 56 DNH . 1 1 72 72 LEU N N 15 . . 1 1 72 72 LEU H N 1 . -5.66 . . 1.5 . . . . 72 L N . 72 L H 16378 2 57 DNH . 1 1 73 73 LYS N N 15 . . 1 1 73 73 LYS H N 1 . 0.916 . . 1.5 . . . . 73 K N . 73 K H 16378 2 58 DNH . 1 1 75 75 PHE N N 15 . . 1 1 75 75 PHE H N 1 . -3.12 . . 1.5 . . . . 75 F N . 75 F H 16378 2 59 DNH . 1 1 78 78 HIS N N 15 . . 1 1 78 78 HIS H N 1 . 2.054 . . 1.5 . . . . 78 H N . 78 H H 16378 2 60 DNH . 1 1 80 80 ASN N N 15 . . 1 1 80 80 ASN H N 1 . -0.788 . . 1.5 . . . . 80 N N . 80 N H 16378 2 61 DNH . 1 1 81 81 GLN N N 15 . . 1 1 81 81 GLN H N 1 . -1.972 . . 1.5 . . . . 81 Q N . 81 Q H 16378 2 62 DNH . 1 1 83 83 GLY N N 15 . . 1 1 83 83 GLY H N 1 . 5.17 . . 1.5 . . . . 83 G N . 83 G H 16378 2 63 DNH . 1 1 87 87 THR N N 15 . . 1 1 87 87 THR H N 1 . -4.49 . . 1.5 . . . . 87 T N . 87 T H 16378 2 stop_ save_