data_19270 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19270 _Entry.Title ; Backbone assignment of the Sigma-1 receptor chaperone domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-27 _Entry.Accession_date 2013-05-27 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 'Jose L.' Ortega-Roldan . . . 19270 2 Jason Schnell . . . 19270 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19270 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 297 19270 '15N chemical shifts' 105 19270 '1H chemical shifts' 214 19270 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 . . 2014-02-13 2013-05-27 original author . 19270 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19270 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23760505 _Citation.Full_citation . _Citation.Title 'Characterization of the human sigma-1 receptor chaperone domain structure and binding immunoglobulin protein (BiP) interactions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 29 _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 21448 _Citation.Page_last 21457 _Citation.Year 2013 _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 'Jose Luis' Ortega-Roldan . . . 19270 1 2 Felipe Ossa . . . 19270 1 3 Jason Schnell . R. . 19270 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19270 _Assembly.ID 1 _Assembly.Name 'Sigma-1 receptor chaperone domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 S1ch 1 $S1ch A . yes native no no . . . 19270 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S1ch _Entity.Sf_category entity _Entity.Sf_framecode S1ch _Entity.Entry_ID 19270 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S1ch _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNHKVHHHHHHIEGRHMGSR GHSGRYWAEISDTIISGTFH QWREGTTKSEVFYPGETVVH GPGEATAVEWGPNTWMVEYG RGVIPSTLAFALADTVFSTQ DFLTLFYTLRSYARGLRLEL TTYLFGQDP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no EMBL CAG33356 . "OPRS1 [Homo sapiens]" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 1 2 no GB AAB50402 . "sigma receptor [Homo sapiens]" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 1 3 no GB AAB51238 . "SR31747 binding protein 1 [Homo sapiens]" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 1 4 no GB AAC04507 . "type I sigma receptor [Homo sapiens]" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 1 5 no GB AAH04899 . "Sigma non-opioid intracellular receptor 1 [Homo sapiens]" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 1 6 no GB ABM83807 . "opioid receptor, sigma 1 [synthetic construct]" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 1 7 no REF NP_001244806 . "sigma non-opioid intracellular receptor 1 [Macaca mulatta]" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 1 8 no REF NP_001269135 . "sigma non-opioid intracellular receptor 1 isoform 7 [Homo sapiens]" . . . . . 81.40 123 100.00 100.00 3.48e-69 . . . . 19270 1 9 no REF NP_001269136 . "sigma non-opioid intracellular receptor 1 isoform 8 [Homo sapiens]" . . . . . 89.92 203 97.41 98.28 1.87e-74 . . . . 19270 1 10 no REF NP_005857 . "sigma non-opioid intracellular receptor 1 isoform 1 [Homo sapiens]" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 1 11 no REF XP_002743083 . "PREDICTED: sigma non-opioid intracellular receptor 1 isoform X1 [Callithrix jacchus]" . . . . . 89.92 223 97.41 98.28 1.54e-74 . . . . 19270 1 12 no SP Q99720 . "RecName: Full=Sigma non-opioid intracellular receptor 1; AltName: Full=Aging-associated gene 8 protein; AltName: Full=SR31747-b" . . . . . 89.92 223 97.41 98.28 1.98e-74 . . . . 19270 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 95 MET . 19270 1 2 96 ASN . 19270 1 3 97 HIS . 19270 1 4 98 LYS . 19270 1 5 99 VAL . 19270 1 6 100 HIS . 19270 1 7 101 HIS . 19270 1 8 102 HIS . 19270 1 9 103 HIS . 19270 1 10 104 HIS . 19270 1 11 105 HIS . 19270 1 12 106 ILE . 19270 1 13 107 GLU . 19270 1 14 108 GLY . 19270 1 15 109 ARG . 19270 1 16 110 HIS . 19270 1 17 111 MET . 19270 1 18 112 GLY . 19270 1 19 113 SER . 19270 1 20 114 ARG . 19270 1 21 115 GLY . 19270 1 22 116 HIS . 19270 1 23 117 SER . 19270 1 24 118 GLY . 19270 1 25 119 ARG . 19270 1 26 120 TYR . 19270 1 27 121 TRP . 19270 1 28 122 ALA . 19270 1 29 123 GLU . 19270 1 30 124 ILE . 19270 1 31 125 SER . 19270 1 32 126 ASP . 19270 1 33 127 THR . 19270 1 34 128 ILE . 19270 1 35 129 ILE . 19270 1 36 130 SER . 19270 1 37 131 GLY . 19270 1 38 132 THR . 19270 1 39 133 PHE . 19270 1 40 134 HIS . 19270 1 41 135 GLN . 19270 1 42 136 TRP . 19270 1 43 137 ARG . 19270 1 44 138 GLU . 19270 1 45 139 GLY . 19270 1 46 140 THR . 19270 1 47 141 THR . 19270 1 48 142 LYS . 19270 1 49 143 SER . 19270 1 50 144 GLU . 19270 1 51 145 VAL . 19270 1 52 146 PHE . 19270 1 53 147 TYR . 19270 1 54 148 PRO . 19270 1 55 149 GLY . 19270 1 56 150 GLU . 19270 1 57 151 THR . 19270 1 58 152 VAL . 19270 1 59 153 VAL . 19270 1 60 154 HIS . 19270 1 61 155 GLY . 19270 1 62 156 PRO . 19270 1 63 157 GLY . 19270 1 64 158 GLU . 19270 1 65 159 ALA . 19270 1 66 160 THR . 19270 1 67 161 ALA . 19270 1 68 162 VAL . 19270 1 69 163 GLU . 19270 1 70 164 TRP . 19270 1 71 165 GLY . 19270 1 72 166 PRO . 19270 1 73 167 ASN . 19270 1 74 168 THR . 19270 1 75 169 TRP . 19270 1 76 170 MET . 19270 1 77 171 VAL . 19270 1 78 172 GLU . 19270 1 79 173 TYR . 19270 1 80 174 GLY . 19270 1 81 175 ARG . 19270 1 82 176 GLY . 19270 1 83 177 VAL . 19270 1 84 178 ILE . 19270 1 85 179 PRO . 19270 1 86 180 SER . 19270 1 87 181 THR . 19270 1 88 182 LEU . 19270 1 89 183 ALA . 19270 1 90 184 PHE . 19270 1 91 185 ALA . 19270 1 92 186 LEU . 19270 1 93 187 ALA . 19270 1 94 188 ASP . 19270 1 95 189 THR . 19270 1 96 190 VAL . 19270 1 97 191 PHE . 19270 1 98 192 SER . 19270 1 99 193 THR . 19270 1 100 194 GLN . 19270 1 101 195 ASP . 19270 1 102 196 PHE . 19270 1 103 197 LEU . 19270 1 104 198 THR . 19270 1 105 199 LEU . 19270 1 106 200 PHE . 19270 1 107 201 TYR . 19270 1 108 202 THR . 19270 1 109 203 LEU . 19270 1 110 204 ARG . 19270 1 111 205 SER . 19270 1 112 206 TYR . 19270 1 113 207 ALA . 19270 1 114 208 ARG . 19270 1 115 209 GLY . 19270 1 116 210 LEU . 19270 1 117 211 ARG . 19270 1 118 212 LEU . 19270 1 119 213 GLU . 19270 1 120 214 LEU . 19270 1 121 215 THR . 19270 1 122 216 THR . 19270 1 123 217 TYR . 19270 1 124 218 LEU . 19270 1 125 219 PHE . 19270 1 126 220 GLY . 19270 1 127 221 GLN . 19270 1 128 222 ASP . 19270 1 129 223 PRO . 19270 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 19270 1 . ASN 2 2 19270 1 . HIS 3 3 19270 1 . LYS 4 4 19270 1 . VAL 5 5 19270 1 . HIS 6 6 19270 1 . HIS 7 7 19270 1 . HIS 8 8 19270 1 . HIS 9 9 19270 1 . HIS 10 10 19270 1 . HIS 11 11 19270 1 . ILE 12 12 19270 1 . GLU 13 13 19270 1 . GLY 14 14 19270 1 . ARG 15 15 19270 1 . HIS 16 16 19270 1 . MET 17 17 19270 1 . GLY 18 18 19270 1 . SER 19 19 19270 1 . ARG 20 20 19270 1 . GLY 21 21 19270 1 . HIS 22 22 19270 1 . SER 23 23 19270 1 . GLY 24 24 19270 1 . ARG 25 25 19270 1 . TYR 26 26 19270 1 . TRP 27 27 19270 1 . ALA 28 28 19270 1 . GLU 29 29 19270 1 . ILE 30 30 19270 1 . SER 31 31 19270 1 . ASP 32 32 19270 1 . THR 33 33 19270 1 . ILE 34 34 19270 1 . ILE 35 35 19270 1 . SER 36 36 19270 1 . GLY 37 37 19270 1 . THR 38 38 19270 1 . PHE 39 39 19270 1 . HIS 40 40 19270 1 . GLN 41 41 19270 1 . TRP 42 42 19270 1 . ARG 43 43 19270 1 . GLU 44 44 19270 1 . GLY 45 45 19270 1 . THR 46 46 19270 1 . THR 47 47 19270 1 . LYS 48 48 19270 1 . SER 49 49 19270 1 . GLU 50 50 19270 1 . VAL 51 51 19270 1 . PHE 52 52 19270 1 . TYR 53 53 19270 1 . PRO 54 54 19270 1 . GLY 55 55 19270 1 . GLU 56 56 19270 1 . THR 57 57 19270 1 . VAL 58 58 19270 1 . VAL 59 59 19270 1 . HIS 60 60 19270 1 . GLY 61 61 19270 1 . PRO 62 62 19270 1 . GLY 63 63 19270 1 . GLU 64 64 19270 1 . ALA 65 65 19270 1 . THR 66 66 19270 1 . ALA 67 67 19270 1 . VAL 68 68 19270 1 . GLU 69 69 19270 1 . TRP 70 70 19270 1 . GLY 71 71 19270 1 . PRO 72 72 19270 1 . ASN 73 73 19270 1 . THR 74 74 19270 1 . TRP 75 75 19270 1 . MET 76 76 19270 1 . VAL 77 77 19270 1 . GLU 78 78 19270 1 . TYR 79 79 19270 1 . GLY 80 80 19270 1 . ARG 81 81 19270 1 . GLY 82 82 19270 1 . VAL 83 83 19270 1 . ILE 84 84 19270 1 . PRO 85 85 19270 1 . SER 86 86 19270 1 . THR 87 87 19270 1 . LEU 88 88 19270 1 . ALA 89 89 19270 1 . PHE 90 90 19270 1 . ALA 91 91 19270 1 . LEU 92 92 19270 1 . ALA 93 93 19270 1 . ASP 94 94 19270 1 . THR 95 95 19270 1 . VAL 96 96 19270 1 . PHE 97 97 19270 1 . SER 98 98 19270 1 . THR 99 99 19270 1 . GLN 100 100 19270 1 . ASP 101 101 19270 1 . PHE 102 102 19270 1 . LEU 103 103 19270 1 . THR 104 104 19270 1 . LEU 105 105 19270 1 . PHE 106 106 19270 1 . TYR 107 107 19270 1 . THR 108 108 19270 1 . LEU 109 109 19270 1 . ARG 110 110 19270 1 . SER 111 111 19270 1 . TYR 112 112 19270 1 . ALA 113 113 19270 1 . ARG 114 114 19270 1 . GLY 115 115 19270 1 . LEU 116 116 19270 1 . ARG 117 117 19270 1 . LEU 118 118 19270 1 . GLU 119 119 19270 1 . LEU 120 120 19270 1 . THR 121 121 19270 1 . THR 122 122 19270 1 . TYR 123 123 19270 1 . LEU 124 124 19270 1 . PHE 125 125 19270 1 . GLY 126 126 19270 1 . GLN 127 127 19270 1 . ASP 128 128 19270 1 . PRO 129 129 19270 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 19270 _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 $S1ch . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19270 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 19270 _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 $S1ch . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pCold-I . . . . . . 19270 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19270 _Sample.ID 1 _Sample.Type micelle _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 S1ch '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $S1ch . . 0.27 . . mM . . . . 19270 1 2 S1ch 'natural abundance' . . . . . . 95 . . % . . . . 19270 1 3 S1ch 'natural abundance' . . . . . . 5 . . % . . . . 19270 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19270 _Sample.ID 2 _Sample.Type micelle _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 S1ch '[U-100% 13C; U-100% 15N]' . . 1 $S1ch . . 0.27 . . mM . . . . 19270 2 2 S1ch 'natural abundance' . . . . . . 95 . . % . . . . 19270 2 3 S1ch 'natural abundance' . . . . . . 5 . . % . . . . 19270 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19270 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 19270 1 pressure 1 . atm 19270 1 temperature 273 . K 19270 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19270 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19270 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19270 1 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 19270 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19270 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19270 _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 Bruker DRX . 600 . . . 19270 1 2 spectrometer_2 Bruker DRX . 500 . . . 19270 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 19270 _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 . . . . . . . . . . . . . . . . . . . . . 19270 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19270 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19270 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19270 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19270 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19270 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 19270 _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 internal indirect 1.0 . . . . . . . . . 19270 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct . . . . . . . . . . 19270 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . . . . . 19270 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 19270 _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 2 '3D HNCA' . . . 19270 1 3 '3D HNCACB' . . . 19270 1 4 '3D 1H-15N TOCSY' . . . 19270 1 5 '3D 1H-15N NOESY' . . . 19270 1 6 '3D HNCO' . . . 19270 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 14 14 GLY H H 1 8.3630 0.000 . 1 . . . . 108 GLY HN . 19270 1 2 . 1 1 14 14 GLY N N 15 110.7700 0.000 . 1 . . . . 108 GLY N . 19270 1 3 . 1 1 15 15 ARG H H 1 8.1530 0.000 . 1 . . . . 109 ARG HN . 19270 1 4 . 1 1 15 15 ARG N N 15 120.9130 0.000 . 1 . . . . 109 ARG N . 19270 1 5 . 1 1 19 19 SER CA C 13 61.7370 0.000 . 1 . . . . 113 SER CA . 19270 1 6 . 1 1 19 19 SER CB C 13 69.1570 0.000 . 1 . . . . 113 SER CB . 19270 1 7 . 1 1 20 20 ARG H H 1 8.1330 0.000 . 1 . . . . 114 ARG HN . 19270 1 8 . 1 1 20 20 ARG CA C 13 55.2070 0.000 . 1 . . . . 114 ARG CA . 19270 1 9 . 1 1 20 20 ARG CB C 13 29.4560 0.000 . 1 . . . . 114 ARG CB . 19270 1 10 . 1 1 20 20 ARG N N 15 122.5610 0.000 . 1 . . . . 114 ARG N . 19270 1 11 . 1 1 21 21 GLY H H 1 8.1870 0.000 . 1 . . . . 115 GLY HN . 19270 1 12 . 1 1 21 21 GLY HA3 H 1 3.8974 0.000 . 2 . . . . 115 GLY HA3 . 19270 1 13 . 1 1 21 21 GLY CA C 13 44.8680 0.000 . 1 . . . . 115 GLY CA . 19270 1 14 . 1 1 21 21 GLY N N 15 110.0670 0.000 . 1 . . . . 115 GLY N . 19270 1 15 . 1 1 22 22 HIS H H 1 8.0360 0.000 . 1 . . . . 116 HIS HN . 19270 1 16 . 1 1 22 22 HIS HA H 1 4.3402 0.000 . 1 . . . . 116 HIS HA . 19270 1 17 . 1 1 22 22 HIS CA C 13 55.4270 0.000 . 1 . . . . 116 HIS CA . 19270 1 18 . 1 1 22 22 HIS CB C 13 29.2800 0.000 . 1 . . . . 116 HIS CB . 19270 1 19 . 1 1 22 22 HIS N N 15 119.5360 0.000 . 1 . . . . 116 HIS N . 19270 1 20 . 1 1 23 23 SER CA C 13 59.2300 0.000 . 1 . . . . 117 SER CA . 19270 1 21 . 1 1 23 23 SER CB C 13 63.5980 0.000 . 1 . . . . 117 SER CB . 19270 1 22 . 1 1 24 24 GLY H H 1 8.4160 0.000 . 1 . . . . 118 GLY HN . 19270 1 23 . 1 1 24 24 GLY C C 13 175.5320 0.000 . 1 . . . . 118 GLY C . 19270 1 24 . 1 1 24 24 GLY CA C 13 45.5990 0.000 . 1 . . . . 118 GLY CA . 19270 1 25 . 1 1 24 24 GLY N N 15 111.1780 0.000 . 1 . . . . 118 GLY N . 19270 1 26 . 1 1 25 25 ARG H H 1 7.9460 0.000 . 1 . . . . 119 ARG HN . 19270 1 27 . 1 1 25 25 ARG HA H 1 4.2203 0.000 . 1 . . . . 119 ARG HA . 19270 1 28 . 1 1 25 25 ARG CA C 13 57.2800 0.000 . 1 . . . . 119 ARG CA . 19270 1 29 . 1 1 25 25 ARG CB C 13 29.1350 0.000 . 1 . . . . 119 ARG CB . 19270 1 30 . 1 1 25 25 ARG N N 15 121.1610 0.000 . 1 . . . . 119 ARG N . 19270 1 31 . 1 1 26 26 TYR H H 1 7.8710 0.000 . 1 . . . . 120 TYR HN . 19270 1 32 . 1 1 26 26 TYR HA H 1 4.2762 0.000 . 1 . . . . 120 TYR HA . 19270 1 33 . 1 1 26 26 TYR C C 13 178.8030 0.000 . 1 . . . . 120 TYR C . 19270 1 34 . 1 1 26 26 TYR CA C 13 56.3460 0.000 . 1 . . . . 120 TYR CA . 19270 1 35 . 1 1 26 26 TYR CB C 13 41.1870 0.000 . 1 . . . . 120 TYR CB . 19270 1 36 . 1 1 26 26 TYR N N 15 121.4570 0.000 . 1 . . . . 120 TYR N . 19270 1 37 . 1 1 27 27 TRP H H 1 8.4630 0.000 . 1 . . . . 121 TRP HN . 19270 1 38 . 1 1 27 27 TRP HA H 1 4.2626 0.000 . 1 . . . . 121 TRP HA . 19270 1 39 . 1 1 27 27 TRP C C 13 177.9970 0.000 . 1 . . . . 121 TRP C . 19270 1 40 . 1 1 27 27 TRP CA C 13 59.0540 0.000 . 1 . . . . 121 TRP CA . 19270 1 41 . 1 1 27 27 TRP CB C 13 28.8960 0.000 . 1 . . . . 121 TRP CB . 19270 1 42 . 1 1 27 27 TRP N N 15 121.8540 0.000 . 1 . . . . 121 TRP N . 19270 1 43 . 1 1 28 28 ALA H H 1 7.7800 0.000 . 1 . . . . 122 ALA HN . 19270 1 44 . 1 1 28 28 ALA HA H 1 4.0262 0.000 . 1 . . . . 122 ALA HA . 19270 1 45 . 1 1 28 28 ALA HB1 H 1 1.3903 0.000 . 1 . . . . 122 ALA HB1 . 19270 1 46 . 1 1 28 28 ALA HB2 H 1 1.3903 0.000 . 1 . . . . 122 ALA HB1 . 19270 1 47 . 1 1 28 28 ALA HB3 H 1 1.3903 0.000 . 1 . . . . 122 ALA HB1 . 19270 1 48 . 1 1 28 28 ALA C C 13 179.1900 0.000 . 1 . . . . 122 ALA C . 19270 1 49 . 1 1 28 28 ALA CA C 13 54.4270 0.000 . 1 . . . . 122 ALA CA . 19270 1 50 . 1 1 28 28 ALA CB C 13 17.8480 0.000 . 1 . . . . 122 ALA CB . 19270 1 51 . 1 1 28 28 ALA N N 15 122.4120 0.000 . 1 . . . . 122 ALA N . 19270 1 52 . 1 1 29 29 GLU H H 1 7.8380 0.000 . 1 . . . . 123 GLU HN . 19270 1 53 . 1 1 29 29 GLU HA H 1 4.0202 0.000 . 1 . . . . 123 GLU HA . 19270 1 54 . 1 1 29 29 GLU C C 13 177.7360 0.000 . 1 . . . . 123 GLU C . 19270 1 55 . 1 1 29 29 GLU CA C 13 58.0100 0.000 . 1 . . . . 123 GLU CA . 19270 1 56 . 1 1 29 29 GLU CB C 13 28.7300 0.000 . 1 . . . . 123 GLU CB . 19270 1 57 . 1 1 29 29 GLU N N 15 117.2820 0.000 . 1 . . . . 123 GLU N . 19270 1 58 . 1 1 30 30 ILE H H 1 7.8460 0.000 . 1 . . . . 124 ILE HN . 19270 1 59 . 1 1 30 30 ILE HA H 1 4.4622 0.000 . 1 . . . . 124 ILE HA . 19270 1 60 . 1 1 30 30 ILE C C 13 177.6240 0.000 . 1 . . . . 124 ILE C . 19270 1 61 . 1 1 30 30 ILE CA C 13 63.4620 0.000 . 1 . . . . 124 ILE CA . 19270 1 62 . 1 1 30 30 ILE CB C 13 37.1080 0.000 . 1 . . . . 124 ILE CB . 19270 1 63 . 1 1 30 30 ILE N N 15 119.9800 0.000 . 1 . . . . 124 ILE N . 19270 1 64 . 1 1 31 31 SER H H 1 7.9660 0.000 . 1 . . . . 125 SER HN . 19270 1 65 . 1 1 31 31 SER HA H 1 4.2849 0.000 . 1 . . . . 125 SER HA . 19270 1 66 . 1 1 31 31 SER HB3 H 1 3.9370 0.000 . 2 . . . . 125 SER HB3 . 19270 1 67 . 1 1 31 31 SER C C 13 176.0840 0.000 . 1 . . . . 125 SER C . 19270 1 68 . 1 1 31 31 SER CA C 13 60.9780 0.000 . 1 . . . . 125 SER CA . 19270 1 69 . 1 1 31 31 SER CB C 13 62.5340 0.000 . 1 . . . . 125 SER CB . 19270 1 70 . 1 1 31 31 SER N N 15 116.6850 0.000 . 1 . . . . 125 SER N . 19270 1 71 . 1 1 32 32 ASP H H 1 7.9840 0.000 . 1 . . . . 126 ASP HN . 19270 1 72 . 1 1 32 32 ASP HA H 1 3.9956 0.000 . 1 . . . . 126 ASP HA . 19270 1 73 . 1 1 32 32 ASP C C 13 178.7320 0.000 . 1 . . . . 126 ASP C . 19270 1 74 . 1 1 32 32 ASP CA C 13 56.9380 0.000 . 1 . . . . 126 ASP CA . 19270 1 75 . 1 1 32 32 ASP CB C 13 40.6060 0.000 . 1 . . . . 126 ASP CB . 19270 1 76 . 1 1 32 32 ASP N N 15 121.1530 0.000 . 1 . . . . 126 ASP N . 19270 1 77 . 1 1 33 33 THR H H 1 7.7230 0.000 . 1 . . . . 127 THR HN . 19270 1 78 . 1 1 33 33 THR HA H 1 4.0878 0.000 . 1 . . . . 127 THR HA . 19270 1 79 . 1 1 33 33 THR HB H 1 4.6638 0.000 . 1 . . . . 127 THR HB . 19270 1 80 . 1 1 33 33 THR C C 13 176.6190 0.000 . 1 . . . . 127 THR C . 19270 1 81 . 1 1 33 33 THR CA C 13 65.4060 0.000 . 1 . . . . 127 THR CA . 19270 1 82 . 1 1 33 33 THR CB C 13 68.6510 0.000 . 1 . . . . 127 THR CB . 19270 1 83 . 1 1 33 33 THR N N 15 115.2640 0.000 . 1 . . . . 127 THR N . 19270 1 84 . 1 1 34 34 ILE H H 1 7.7940 0.000 . 1 . . . . 128 ILE HN . 19270 1 85 . 1 1 34 34 ILE C C 13 177.7620 0.000 . 1 . . . . 128 ILE C . 19270 1 86 . 1 1 34 34 ILE CA C 13 55.9770 0.000 . 1 . . . . 128 ILE CA . 19270 1 87 . 1 1 34 34 ILE CB C 13 41.4730 0.000 . 1 . . . . 128 ILE CB . 19270 1 88 . 1 1 34 34 ILE N N 15 121.3460 0.000 . 1 . . . . 128 ILE N . 19270 1 89 . 1 1 35 35 ILE H H 1 8.0830 0.000 . 1 . . . . 129 ILE HN . 19270 1 90 . 1 1 35 35 ILE HA H 1 3.8260 0.000 . 1 . . . . 129 ILE HA . 19270 1 91 . 1 1 35 35 ILE C C 13 177.7020 0.000 . 1 . . . . 129 ILE C . 19270 1 92 . 1 1 35 35 ILE CA C 13 63.7840 0.000 . 1 . . . . 129 ILE CA . 19270 1 93 . 1 1 35 35 ILE CB C 13 36.8230 0.000 . 1 . . . . 129 ILE CB . 19270 1 94 . 1 1 35 35 ILE N N 15 119.6940 0.000 . 1 . . . . 129 ILE N . 19270 1 95 . 1 1 36 36 SER H H 1 8.0110 0.000 . 1 . . . . 130 SER HN . 19270 1 96 . 1 1 36 36 SER HA H 1 4.2992 0.000 . 1 . . . . 130 SER HA . 19270 1 97 . 1 1 36 36 SER C C 13 176.4890 0.000 . 1 . . . . 130 SER C . 19270 1 98 . 1 1 36 36 SER CA C 13 60.0530 0.000 . 1 . . . . 130 SER CA . 19270 1 99 . 1 1 36 36 SER CB C 13 63.2700 0.000 . 1 . . . . 130 SER CB . 19270 1 100 . 1 1 36 36 SER N N 15 114.8320 0.000 . 1 . . . . 130 SER N . 19270 1 101 . 1 1 37 37 GLY H H 1 7.8740 0.000 . 1 . . . . 131 GLY HN . 19270 1 102 . 1 1 37 37 GLY HA3 H 1 3.9761 0.000 . 2 . . . . 131 GLY HA3 . 19270 1 103 . 1 1 37 37 GLY C C 13 175.3880 0.000 . 1 . . . . 131 GLY C . 19270 1 104 . 1 1 37 37 GLY CA C 13 46.1880 0.000 . 1 . . . . 131 GLY CA . 19270 1 105 . 1 1 37 37 GLY N N 15 109.5950 0.000 . 1 . . . . 131 GLY N . 19270 1 106 . 1 1 38 38 THR H H 1 7.7550 0.000 . 1 . . . . 132 THR HN . 19270 1 107 . 1 1 38 38 THR HA H 1 3.9456 0.000 . 1 . . . . 132 THR HA . 19270 1 108 . 1 1 38 38 THR C C 13 175.6390 0.000 . 1 . . . . 132 THR C . 19270 1 109 . 1 1 38 38 THR CA C 13 64.3690 0.000 . 1 . . . . 132 THR CA . 19270 1 110 . 1 1 38 38 THR CB C 13 68.4400 0.000 . 1 . . . . 132 THR CB . 19270 1 111 . 1 1 38 38 THR N N 15 115.6100 0.000 . 1 . . . . 132 THR N . 19270 1 112 . 1 1 39 39 PHE H H 1 8.0160 0.000 . 1 . . . . 133 PHE HN . 19270 1 113 . 1 1 39 39 PHE HA H 1 4.3104 0.000 . 1 . . . . 133 PHE HA . 19270 1 114 . 1 1 39 39 PHE CA C 13 59.8720 0.000 . 1 . . . . 133 PHE CA . 19270 1 115 . 1 1 39 39 PHE CB C 13 37.9530 0.000 . 1 . . . . 133 PHE CB . 19270 1 116 . 1 1 39 39 PHE N N 15 120.8040 0.000 . 1 . . . . 133 PHE N . 19270 1 117 . 1 1 40 40 HIS H H 1 7.9400 0.000 . 1 . . . . 134 HIS HN . 19270 1 118 . 1 1 40 40 HIS HA H 1 4.3727 0.000 . 1 . . . . 134 HIS HA . 19270 1 119 . 1 1 40 40 HIS C C 13 176.7170 0.000 . 1 . . . . 134 HIS C . 19270 1 120 . 1 1 40 40 HIS CA C 13 57.8300 0.000 . 1 . . . . 134 HIS CA . 19270 1 121 . 1 1 40 40 HIS CB C 13 28.9140 0.000 . 1 . . . . 134 HIS CB . 19270 1 122 . 1 1 40 40 HIS N N 15 119.2670 0.000 . 1 . . . . 134 HIS N . 19270 1 123 . 1 1 41 41 GLN H H 1 7.8850 0.000 . 1 . . . . 135 GLN HN . 19270 1 124 . 1 1 41 41 GLN HA H 1 4.3666 0.000 . 1 . . . . 135 GLN HA . 19270 1 125 . 1 1 41 41 GLN C C 13 177.6170 0.000 . 1 . . . . 135 GLN C . 19270 1 126 . 1 1 41 41 GLN CA C 13 57.3380 0.000 . 1 . . . . 135 GLN CA . 19270 1 127 . 1 1 41 41 GLN CB C 13 27.8900 0.000 . 1 . . . . 135 GLN CB . 19270 1 128 . 1 1 41 41 GLN N N 15 118.8120 0.000 . 1 . . . . 135 GLN N . 19270 1 129 . 1 1 42 42 TRP H H 1 7.9130 0.000 . 1 . . . . 136 TRP HN . 19270 1 130 . 1 1 42 42 TRP HA H 1 4.4619 0.000 . 1 . . . . 136 TRP HA . 19270 1 131 . 1 1 42 42 TRP C C 13 176.7560 0.000 . 1 . . . . 136 TRP C . 19270 1 132 . 1 1 42 42 TRP CA C 13 58.0540 0.000 . 1 . . . . 136 TRP CA . 19270 1 133 . 1 1 42 42 TRP CB C 13 28.9100 0.000 . 1 . . . . 136 TRP CB . 19270 1 134 . 1 1 42 42 TRP N N 15 121.4310 0.000 . 1 . . . . 136 TRP N . 19270 1 135 . 1 1 43 43 ARG H H 1 7.9490 0.000 . 1 . . . . 137 ARG HN . 19270 1 136 . 1 1 43 43 ARG C C 13 177.3520 0.000 . 1 . . . . 137 ARG C . 19270 1 137 . 1 1 43 43 ARG CA C 13 58.4640 0.000 . 1 . . . . 137 ARG CA . 19270 1 138 . 1 1 43 43 ARG CB C 13 28.6570 0.000 . 1 . . . . 137 ARG CB . 19270 1 139 . 1 1 43 43 ARG N N 15 118.3150 0.000 . 1 . . . . 137 ARG N . 19270 1 140 . 1 1 44 44 GLU H H 1 7.8070 0.000 . 1 . . . . 138 GLU HN . 19270 1 141 . 1 1 44 44 GLU HA H 1 4.0568 0.000 . 1 . . . . 138 GLU HA . 19270 1 142 . 1 1 44 44 GLU C C 13 177.7200 0.000 . 1 . . . . 138 GLU C . 19270 1 143 . 1 1 44 44 GLU CA C 13 56.9180 0.000 . 1 . . . . 138 GLU CA . 19270 1 144 . 1 1 44 44 GLU CB C 13 29.3680 0.000 . 1 . . . . 138 GLU CB . 19270 1 145 . 1 1 44 44 GLU N N 15 119.3450 0.000 . 1 . . . . 138 GLU N . 19270 1 146 . 1 1 45 45 GLY H H 1 7.9840 0.000 . 1 . . . . 139 GLY HN . 19270 1 147 . 1 1 45 45 GLY HA3 H 1 3.9556 0.000 . 2 . . . . 139 GLY HA3 . 19270 1 148 . 1 1 45 45 GLY C C 13 174.8610 0.000 . 1 . . . . 139 GLY C . 19270 1 149 . 1 1 45 45 GLY CA C 13 45.3080 0.000 . 1 . . . . 139 GLY CA . 19270 1 150 . 1 1 45 45 GLY N N 15 109.2000 0.000 . 1 . . . . 139 GLY N . 19270 1 151 . 1 1 46 46 THR H H 1 7.7820 0.000 . 1 . . . . 140 THR HN . 19270 1 152 . 1 1 46 46 THR HA H 1 4.3506 0.000 . 1 . . . . 140 THR HA . 19270 1 153 . 1 1 46 46 THR C C 13 175.3160 0.000 . 1 . . . . 140 THR C . 19270 1 154 . 1 1 46 46 THR CA C 13 61.8660 0.000 . 1 . . . . 140 THR CA . 19270 1 155 . 1 1 46 46 THR CB C 13 69.2950 0.000 . 1 . . . . 140 THR CB . 19270 1 156 . 1 1 46 46 THR N N 15 113.4560 0.000 . 1 . . . . 140 THR N . 19270 1 157 . 1 1 47 47 THR H H 1 7.9050 0.000 . 1 . . . . 141 THR HN . 19270 1 158 . 1 1 47 47 THR HA H 1 4.3106 0.000 . 1 . . . . 141 THR HA . 19270 1 159 . 1 1 47 47 THR C C 13 174.8590 0.000 . 1 . . . . 141 THR C . 19270 1 160 . 1 1 47 47 THR CA C 13 61.7750 0.000 . 1 . . . . 141 THR CA . 19270 1 161 . 1 1 47 47 THR CB C 13 69.3080 0.000 . 1 . . . . 141 THR CB . 19270 1 162 . 1 1 47 47 THR N N 15 116.5590 0.000 . 1 . . . . 141 THR N . 19270 1 163 . 1 1 48 48 LYS H H 1 8.1180 0.000 . 1 . . . . 142 LYS HN . 19270 1 164 . 1 1 48 48 LYS HA H 1 4.3193 0.000 . 1 . . . . 142 LYS HA . 19270 1 165 . 1 1 48 48 LYS C C 13 176.7830 0.000 . 1 . . . . 142 LYS C . 19270 1 166 . 1 1 48 48 LYS CA C 13 55.9770 0.000 . 1 . . . . 142 LYS CA . 19270 1 167 . 1 1 48 48 LYS CB C 13 32.0070 0.000 . 1 . . . . 142 LYS CB . 19270 1 168 . 1 1 48 48 LYS N N 15 124.0820 0.000 . 1 . . . . 142 LYS N . 19270 1 169 . 1 1 49 49 SER H H 1 8.0920 0.000 . 1 . . . . 143 SER HN . 19270 1 170 . 1 1 49 49 SER HA H 1 4.3719 0.000 . 1 . . . . 143 SER HA . 19270 1 171 . 1 1 49 49 SER HB2 H 1 3.8190 0.000 . 2 . . . . 143 SER HB2 . 19270 1 172 . 1 1 49 49 SER C C 13 174.8340 0.000 . 1 . . . . 143 SER C . 19270 1 173 . 1 1 49 49 SER CA C 13 58.2590 0.000 . 1 . . . . 143 SER CA . 19270 1 174 . 1 1 49 49 SER CB C 13 63.5430 0.000 . 1 . . . . 143 SER CB . 19270 1 175 . 1 1 49 49 SER N N 15 117.4750 0.000 . 1 . . . . 143 SER N . 19270 1 176 . 1 1 50 50 GLU H H 1 8.2350 0.000 . 1 . . . . 144 GLU HN . 19270 1 177 . 1 1 50 50 GLU HA H 1 4.2369 0.000 . 1 . . . . 144 GLU HA . 19270 1 178 . 1 1 50 50 GLU C C 13 177.2800 0.000 . 1 . . . . 144 GLU C . 19270 1 179 . 1 1 50 50 GLU CA C 13 56.2220 0.000 . 1 . . . . 144 GLU CA . 19270 1 180 . 1 1 50 50 GLU CB C 13 29.3600 0.000 . 1 . . . . 144 GLU CB . 19270 1 181 . 1 1 50 50 GLU N N 15 123.3090 0.000 . 1 . . . . 144 GLU N . 19270 1 182 . 1 1 51 51 VAL H H 1 7.7440 0.000 . 1 . . . . 145 VAL HN . 19270 1 183 . 1 1 51 51 VAL HA H 1 3.9526 0.000 . 1 . . . . 145 VAL HA . 19270 1 184 . 1 1 51 51 VAL C C 13 175.5400 0.000 . 1 . . . . 145 VAL C . 19270 1 185 . 1 1 51 51 VAL CA C 13 60.5450 0.000 . 1 . . . . 145 VAL CA . 19270 1 186 . 1 1 51 51 VAL CB C 13 35.6570 0.000 . 1 . . . . 145 VAL CB . 19270 1 187 . 1 1 51 51 VAL N N 15 120.3280 0.000 . 1 . . . . 145 VAL N . 19270 1 188 . 1 1 52 52 PHE H H 1 7.8650 0.000 . 1 . . . . 146 PHE HN . 19270 1 189 . 1 1 52 52 PHE HA H 1 4.5793 0.000 . 1 . . . . 146 PHE HA . 19270 1 190 . 1 1 52 52 PHE C C 13 174.8620 0.000 . 1 . . . . 146 PHE C . 19270 1 191 . 1 1 52 52 PHE CA C 13 57.3080 0.000 . 1 . . . . 146 PHE CA . 19270 1 192 . 1 1 52 52 PHE CB C 13 39.4770 0.000 . 1 . . . . 146 PHE CB . 19270 1 193 . 1 1 52 52 PHE N N 15 122.9930 0.000 . 1 . . . . 146 PHE N . 19270 1 194 . 1 1 53 53 TYR H H 1 7.9420 0.000 . 1 . . . . 147 TYR HN . 19270 1 195 . 1 1 53 53 TYR HA H 1 4.7375 0.000 . 1 . . . . 147 TYR HA . 19270 1 196 . 1 1 53 53 TYR CA C 13 55.1740 0.000 . 1 . . . . 147 TYR CA . 19270 1 197 . 1 1 53 53 TYR CB C 13 38.0350 0.000 . 1 . . . . 147 TYR CB . 19270 1 198 . 1 1 53 53 TYR N N 15 123.4480 0.000 . 1 . . . . 147 TYR N . 19270 1 199 . 1 1 54 54 PRO C C 13 178.1800 0.000 . 1 . . . . 148 PRO C . 19270 1 200 . 1 1 54 54 PRO CA C 13 63.3500 0.000 . 1 . . . . 148 PRO CA . 19270 1 201 . 1 1 54 54 PRO CB C 13 31.1850 0.000 . 1 . . . . 148 PRO CB . 19270 1 202 . 1 1 55 55 GLY H H 1 8.3240 0.000 . 1 . . . . 149 GLY HN . 19270 1 203 . 1 1 55 55 GLY HA3 H 1 3.9155 0.000 . 2 . . . . 149 GLY HA3 . 19270 1 204 . 1 1 55 55 GLY C C 13 174.5840 0.000 . 1 . . . . 149 GLY C . 19270 1 205 . 1 1 55 55 GLY CA C 13 45.0080 0.000 . 1 . . . . 149 GLY CA . 19270 1 206 . 1 1 55 55 GLY N N 15 109.8080 0.000 . 1 . . . . 149 GLY N . 19270 1 207 . 1 1 56 56 GLU H H 1 7.8610 0.000 . 1 . . . . 150 GLU HN . 19270 1 208 . 1 1 56 56 GLU HA H 1 4.2614 0.000 . 1 . . . . 150 GLU HA . 19270 1 209 . 1 1 56 56 GLU C C 13 177.0670 0.000 . 1 . . . . 150 GLU C . 19270 1 210 . 1 1 56 56 GLU CA C 13 56.2200 0.000 . 1 . . . . 150 GLU CA . 19270 1 211 . 1 1 56 56 GLU CB C 13 29.6830 0.000 . 1 . . . . 150 GLU CB . 19270 1 212 . 1 1 56 56 GLU N N 15 120.8950 0.000 . 1 . . . . 150 GLU N . 19270 1 213 . 1 1 57 57 THR H H 1 8.0580 0.000 . 1 . . . . 151 THR HN . 19270 1 214 . 1 1 57 57 THR HA H 1 4.2680 0.000 . 1 . . . . 151 THR HA . 19270 1 215 . 1 1 57 57 THR HB H 1 4.0753 0.000 . 1 . . . . 151 THR HB . 19270 1 216 . 1 1 57 57 THR C C 13 174.6610 0.000 . 1 . . . . 151 THR C . 19270 1 217 . 1 1 57 57 THR CA C 13 62.0010 0.000 . 1 . . . . 151 THR CA . 19270 1 218 . 1 1 57 57 THR CB C 13 69.2280 0.000 . 1 . . . . 151 THR CB . 19270 1 219 . 1 1 57 57 THR N N 15 116.4580 0.000 . 1 . . . . 151 THR N . 19270 1 220 . 1 1 58 58 VAL H H 1 7.8880 0.000 . 1 . . . . 152 VAL HN . 19270 1 221 . 1 1 58 58 VAL HA H 1 4.0636 0.000 . 1 . . . . 152 VAL HA . 19270 1 222 . 1 1 58 58 VAL C C 13 175.9970 0.000 . 1 . . . . 152 VAL C . 19270 1 223 . 1 1 58 58 VAL CA C 13 61.8590 0.000 . 1 . . . . 152 VAL CA . 19270 1 224 . 1 1 58 58 VAL CB C 13 31.9020 0.000 . 1 . . . . 152 VAL CB . 19270 1 225 . 1 1 58 58 VAL N N 15 123.7730 0.000 . 1 . . . . 152 VAL N . 19270 1 226 . 1 1 59 59 VAL H H 1 7.9380 0.000 . 1 . . . . 153 VAL HN . 19270 1 227 . 1 1 59 59 VAL HA H 1 4.0234 0.000 . 1 . . . . 153 VAL HA . 19270 1 228 . 1 1 59 59 VAL C C 13 175.5390 0.000 . 1 . . . . 153 VAL C . 19270 1 229 . 1 1 59 59 VAL CA C 13 62.1110 0.000 . 1 . . . . 153 VAL CA . 19270 1 230 . 1 1 59 59 VAL CB C 13 31.8070 0.000 . 1 . . . . 153 VAL CB . 19270 1 231 . 1 1 59 59 VAL N N 15 124.4820 0.000 . 1 . . . . 153 VAL N . 19270 1 232 . 1 1 60 60 HIS H H 1 7.6800 0.000 . 1 . . . . 154 HIS HN . 19270 1 233 . 1 1 60 60 HIS HA H 1 4.4085 0.000 . 1 . . . . 154 HIS HA . 19270 1 234 . 1 1 60 60 HIS C C 13 176.8600 0.000 . 1 . . . . 154 HIS C . 19270 1 235 . 1 1 60 60 HIS CA C 13 57.3550 0.000 . 1 . . . . 154 HIS CA . 19270 1 236 . 1 1 60 60 HIS CB C 13 30.3860 0.000 . 1 . . . . 154 HIS CB . 19270 1 237 . 1 1 60 60 HIS N N 15 127.2800 0.000 . 1 . . . . 154 HIS N . 19270 1 238 . 1 1 61 61 GLY H H 1 8.1370 0.000 . 1 . . . . 155 GLY HN . 19270 1 239 . 1 1 61 61 GLY HA2 H 1 3.9446 0.000 . 2 . . . . 155 GLY HA2 . 19270 1 240 . 1 1 61 61 GLY HA3 H 1 4.1648 0.000 . 2 . . . . 155 GLY HA3 . 19270 1 241 . 1 1 61 61 GLY N N 15 111.0590 0.000 . 1 . . . . 155 GLY N . 19270 1 242 . 1 1 62 62 PRO C C 13 177.5960 0.000 . 1 . . . . 156 PRO C . 19270 1 243 . 1 1 62 62 PRO CA C 13 63.2200 0.000 . 1 . . . . 156 PRO CA . 19270 1 244 . 1 1 62 62 PRO CB C 13 31.0770 0.000 . 1 . . . . 156 PRO CB . 19270 1 245 . 1 1 63 63 GLY H H 1 7.8030 0.000 . 1 . . . . 157 GLY HN . 19270 1 246 . 1 1 63 63 GLY HA3 H 1 3.9099 0.000 . 2 . . . . 157 GLY HA3 . 19270 1 247 . 1 1 63 63 GLY C C 13 174.0940 0.000 . 1 . . . . 157 GLY C . 19270 1 248 . 1 1 63 63 GLY CA C 13 44.9630 0.000 . 1 . . . . 157 GLY CA . 19270 1 249 . 1 1 63 63 GLY N N 15 109.0500 0.000 . 1 . . . . 157 GLY N . 19270 1 250 . 1 1 64 64 GLU H H 1 8.2140 0.000 . 1 . . . . 158 GLU HN . 19270 1 251 . 1 1 64 64 GLU HA H 1 4.2790 0.000 . 1 . . . . 158 GLU HA . 19270 1 252 . 1 1 64 64 GLU C C 13 176.7210 0.000 . 1 . . . . 158 GLU C . 19270 1 253 . 1 1 64 64 GLU CA C 13 56.0520 0.000 . 1 . . . . 158 GLU CA . 19270 1 254 . 1 1 64 64 GLU CB C 13 29.6080 0.000 . 1 . . . . 158 GLU CB . 19270 1 255 . 1 1 64 64 GLU N N 15 121.2410 0.000 . 1 . . . . 158 GLU N . 19270 1 256 . 1 1 65 65 ALA H H 1 8.1400 0.000 . 1 . . . . 159 ALA HN . 19270 1 257 . 1 1 65 65 ALA HA H 1 4.3007 0.000 . 1 . . . . 159 ALA HA . 19270 1 258 . 1 1 65 65 ALA C C 13 178.1030 0.000 . 1 . . . . 159 ALA C . 19270 1 259 . 1 1 65 65 ALA CA C 13 52.2970 0.000 . 1 . . . . 159 ALA CA . 19270 1 260 . 1 1 65 65 ALA CB C 13 18.4470 0.000 . 1 . . . . 159 ALA CB . 19270 1 261 . 1 1 65 65 ALA N N 15 125.3380 0.000 . 1 . . . . 159 ALA N . 19270 1 262 . 1 1 66 66 THR H H 1 7.8380 0.000 . 1 . . . . 160 THR HN . 19270 1 263 . 1 1 66 66 THR HA H 1 4.2499 0.000 . 1 . . . . 160 THR HA . 19270 1 264 . 1 1 66 66 THR C C 13 174.5790 0.000 . 1 . . . . 160 THR C . 19270 1 265 . 1 1 66 66 THR CA C 13 61.6330 0.000 . 1 . . . . 160 THR CA . 19270 1 266 . 1 1 66 66 THR CB C 13 69.3640 0.000 . 1 . . . . 160 THR CB . 19270 1 267 . 1 1 66 66 THR N N 15 113.7390 0.000 . 1 . . . . 160 THR N . 19270 1 268 . 1 1 67 67 ALA H H 1 8.0490 0.000 . 1 . . . . 161 ALA HN . 19270 1 269 . 1 1 67 67 ALA HA H 1 4.3187 0.000 . 1 . . . . 161 ALA HA . 19270 1 270 . 1 1 67 67 ALA C C 13 177.7360 0.000 . 1 . . . . 161 ALA C . 19270 1 271 . 1 1 67 67 ALA CA C 13 52.1570 0.000 . 1 . . . . 161 ALA CA . 19270 1 272 . 1 1 67 67 ALA CB C 13 18.6770 0.000 . 1 . . . . 161 ALA CB . 19270 1 273 . 1 1 67 67 ALA N N 15 126.8300 0.000 . 1 . . . . 161 ALA N . 19270 1 274 . 1 1 68 68 VAL H H 1 7.8280 0.000 . 1 . . . . 162 VAL HN . 19270 1 275 . 1 1 68 68 VAL HA H 1 4.0128 0.000 . 1 . . . . 162 VAL HA . 19270 1 276 . 1 1 68 68 VAL C C 13 176.1880 0.000 . 1 . . . . 162 VAL C . 19270 1 277 . 1 1 68 68 VAL CA C 13 61.7750 0.000 . 1 . . . . 162 VAL CA . 19270 1 278 . 1 1 68 68 VAL CB C 13 31.9050 0.000 . 1 . . . . 162 VAL CB . 19270 1 279 . 1 1 68 68 VAL N N 15 119.4250 0.000 . 1 . . . . 162 VAL N . 19270 1 280 . 1 1 69 69 GLU H H 1 8.1340 0.000 . 1 . . . . 163 GLU HN . 19270 1 281 . 1 1 69 69 GLU HA H 1 4.3007 0.000 . 1 . . . . 163 GLU HA . 19270 1 282 . 1 1 69 69 GLU C C 13 176.3020 0.000 . 1 . . . . 163 GLU C . 19270 1 283 . 1 1 69 69 GLU CA C 13 55.7060 0.000 . 1 . . . . 163 GLU CA . 19270 1 284 . 1 1 69 69 GLU CB C 13 29.6910 0.000 . 1 . . . . 163 GLU CB . 19270 1 285 . 1 1 69 69 GLU N N 15 124.7530 0.000 . 1 . . . . 163 GLU N . 19270 1 286 . 1 1 70 70 TRP H H 1 8.1580 0.000 . 1 . . . . 164 TRP HN . 19270 1 287 . 1 1 70 70 TRP HA H 1 4.6025 0.000 . 1 . . . . 164 TRP HA . 19270 1 288 . 1 1 70 70 TRP C C 13 176.5420 0.000 . 1 . . . . 164 TRP C . 19270 1 289 . 1 1 70 70 TRP CA C 13 57.1080 0.000 . 1 . . . . 164 TRP CA . 19270 1 290 . 1 1 70 70 TRP CB C 13 29.5210 0.000 . 1 . . . . 164 TRP CB . 19270 1 291 . 1 1 70 70 TRP N N 15 123.1920 0.000 . 1 . . . . 164 TRP N . 19270 1 292 . 1 1 71 71 GLY H H 1 7.9020 0.000 . 1 . . . . 165 GLY HN . 19270 1 293 . 1 1 71 71 GLY HA3 H 1 3.9227 0.000 . 2 . . . . 165 GLY HA3 . 19270 1 294 . 1 1 71 71 GLY CA C 13 44.6670 0.000 . 1 . . . . 165 GLY CA . 19270 1 295 . 1 1 71 71 GLY N N 15 110.5170 0.000 . 1 . . . . 165 GLY N . 19270 1 296 . 1 1 72 72 PRO C C 13 177.0280 0.000 . 1 . . . . 166 PRO C . 19270 1 297 . 1 1 72 72 PRO CA C 13 63.7060 0.000 . 1 . . . . 166 PRO CA . 19270 1 298 . 1 1 72 72 PRO CB C 13 31.1260 0.000 . 1 . . . . 166 PRO CB . 19270 1 299 . 1 1 73 73 ASN H H 1 8.1820 0.000 . 1 . . . . 167 ASN HN . 19270 1 300 . 1 1 73 73 ASN HA H 1 4.6607 0.000 . 1 . . . . 167 ASN HA . 19270 1 301 . 1 1 73 73 ASN C C 13 176.2970 0.000 . 1 . . . . 167 ASN C . 19270 1 302 . 1 1 73 73 ASN CA C 13 53.7820 0.000 . 1 . . . . 167 ASN CA . 19270 1 303 . 1 1 73 73 ASN CB C 13 38.2970 0.000 . 1 . . . . 167 ASN CB . 19270 1 304 . 1 1 73 73 ASN N N 15 116.6940 0.000 . 1 . . . . 167 ASN N . 19270 1 305 . 1 1 74 74 THR H H 1 7.7820 0.000 . 1 . . . . 168 THR HN . 19270 1 306 . 1 1 74 74 THR HA H 1 4.0519 0.000 . 1 . . . . 168 THR HA . 19270 1 307 . 1 1 74 74 THR C C 13 176.1420 0.000 . 1 . . . . 168 THR C . 19270 1 308 . 1 1 74 74 THR CA C 13 64.1420 0.000 . 1 . . . . 168 THR CA . 19270 1 309 . 1 1 74 74 THR CB C 13 68.7730 0.000 . 1 . . . . 168 THR CB . 19270 1 310 . 1 1 74 74 THR N N 15 114.7640 0.000 . 1 . . . . 168 THR N . 19270 1 311 . 1 1 75 75 TRP H H 1 7.9480 0.000 . 1 . . . . 169 TRP HN . 19270 1 312 . 1 1 75 75 TRP HA H 1 4.5039 0.000 . 1 . . . . 169 TRP HA . 19270 1 313 . 1 1 75 75 TRP C C 13 177.8550 0.000 . 1 . . . . 169 TRP C . 19270 1 314 . 1 1 75 75 TRP CA C 13 58.6450 0.000 . 1 . . . . 169 TRP CA . 19270 1 315 . 1 1 75 75 TRP CB C 13 28.0660 0.000 . 1 . . . . 169 TRP CB . 19270 1 316 . 1 1 75 75 TRP N N 15 122.1680 0.000 . 1 . . . . 169 TRP N . 19270 1 317 . 1 1 76 76 MET H H 1 7.4490 0.000 . 1 . . . . 170 MET HN . 19270 1 318 . 1 1 76 76 MET HA H 1 3.7803 0.000 . 1 . . . . 170 MET HA . 19270 1 319 . 1 1 76 76 MET C C 13 177.6150 0.000 . 1 . . . . 170 MET C . 19270 1 320 . 1 1 76 76 MET CA C 13 58.1910 0.000 . 1 . . . . 170 MET CA . 19270 1 321 . 1 1 76 76 MET CB C 13 31.5670 0.000 . 1 . . . . 170 MET CB . 19270 1 322 . 1 1 76 76 MET N N 15 119.7150 0.000 . 1 . . . . 170 MET N . 19270 1 323 . 1 1 77 77 VAL H H 1 7.2710 0.000 . 1 . . . . 171 VAL HN . 19270 1 324 . 1 1 77 77 VAL HA H 1 3.6522 0.000 . 1 . . . . 171 VAL HA . 19270 1 325 . 1 1 77 77 VAL C C 13 177.5440 0.000 . 1 . . . . 171 VAL C . 19270 1 326 . 1 1 77 77 VAL CA C 13 64.8670 0.000 . 1 . . . . 171 VAL CA . 19270 1 327 . 1 1 77 77 VAL CB C 13 31.0870 0.000 . 1 . . . . 171 VAL CB . 19270 1 328 . 1 1 77 77 VAL N N 15 118.2110 0.000 . 1 . . . . 171 VAL N . 19270 1 329 . 1 1 78 78 GLU H H 1 7.7990 0.000 . 1 . . . . 172 GLU HN . 19270 1 330 . 1 1 78 78 GLU C C 13 178.8190 0.000 . 1 . . . . 172 GLU C . 19270 1 331 . 1 1 78 78 GLU CA C 13 57.9410 0.000 . 1 . . . . 172 GLU CA . 19270 1 332 . 1 1 78 78 GLU CB C 13 28.8570 0.000 . 1 . . . . 172 GLU CB . 19270 1 333 . 1 1 78 78 GLU N N 15 119.5450 0.000 . 1 . . . . 172 GLU N . 19270 1 334 . 1 1 79 79 TYR H H 1 7.9590 0.000 . 1 . . . . 173 TYR HN . 19270 1 335 . 1 1 79 79 TYR HA H 1 4.1663 0.000 . 1 . . . . 173 TYR HA . 19270 1 336 . 1 1 79 79 TYR C C 13 177.8110 0.000 . 1 . . . . 173 TYR C . 19270 1 337 . 1 1 79 79 TYR CA C 13 59.7480 0.000 . 1 . . . . 173 TYR CA . 19270 1 338 . 1 1 79 79 TYR CB C 13 38.0270 0.000 . 1 . . . . 173 TYR CB . 19270 1 339 . 1 1 79 79 TYR N N 15 118.8710 0.000 . 1 . . . . 173 TYR N . 19270 1 340 . 1 1 80 80 GLY H H 1 7.9780 0.000 . 1 . . . . 174 GLY HN . 19270 1 341 . 1 1 80 80 GLY HA3 H 1 3.7996 0.000 . 2 . . . . 174 GLY HA3 . 19270 1 342 . 1 1 80 80 GLY C C 13 174.6890 0.000 . 1 . . . . 174 GLY C . 19270 1 343 . 1 1 80 80 GLY CA C 13 46.2270 0.000 . 1 . . . . 174 GLY CA . 19270 1 344 . 1 1 80 80 GLY N N 15 106.8110 0.000 . 1 . . . . 174 GLY N . 19270 1 345 . 1 1 81 81 ARG H H 1 7.8840 0.000 . 1 . . . . 175 ARG HN . 19270 1 346 . 1 1 81 81 ARG HA H 1 4.0913 0.000 . 1 . . . . 175 ARG HA . 19270 1 347 . 1 1 81 81 ARG C C 13 177.6070 0.000 . 1 . . . . 175 ARG C . 19270 1 348 . 1 1 81 81 ARG CA C 13 57.5950 0.000 . 1 . . . . 175 ARG CA . 19270 1 349 . 1 1 81 81 ARG CB C 13 29.2580 0.000 . 1 . . . . 175 ARG CB . 19270 1 350 . 1 1 81 81 ARG N N 15 119.2530 0.000 . 1 . . . . 175 ARG N . 19270 1 351 . 1 1 82 82 GLY H H 1 7.9390 0.000 . 1 . . . . 176 GLY HN . 19270 1 352 . 1 1 82 82 GLY HA3 H 1 3.9543 0.000 . 2 . . . . 176 GLY HA3 . 19270 1 353 . 1 1 82 82 GLY C C 13 174.9780 0.000 . 1 . . . . 176 GLY C . 19270 1 354 . 1 1 82 82 GLY CA C 13 45.4290 0.000 . 1 . . . . 176 GLY CA . 19270 1 355 . 1 1 82 82 GLY N N 15 107.1110 0.000 . 1 . . . . 176 GLY N . 19270 1 356 . 1 1 83 83 VAL H H 1 7.5410 0.000 . 1 . . . . 177 VAL HN . 19270 1 357 . 1 1 83 83 VAL HA H 1 4.1375 0.000 . 1 . . . . 177 VAL HA . 19270 1 358 . 1 1 83 83 VAL C C 13 175.9960 0.000 . 1 . . . . 177 VAL C . 19270 1 359 . 1 1 83 83 VAL CA C 13 62.2260 0.000 . 1 . . . . 177 VAL CA . 19270 1 360 . 1 1 83 83 VAL CB C 13 32.0890 0.000 . 1 . . . . 177 VAL CB . 19270 1 361 . 1 1 83 83 VAL N N 15 117.2740 0.000 . 1 . . . . 177 VAL N . 19270 1 362 . 1 1 84 84 ILE H H 1 7.6960 0.000 . 1 . . . . 178 ILE HN . 19270 1 363 . 1 1 84 84 ILE HA H 1 4.4947 0.000 . 1 . . . . 178 ILE HA . 19270 1 364 . 1 1 84 84 ILE N N 15 120.3300 0.000 . 1 . . . . 178 ILE N . 19270 1 365 . 1 1 86 86 SER C C 13 176.3410 0.000 . 1 . . . . 180 SER C . 19270 1 366 . 1 1 86 86 SER CA C 13 60.9610 0.000 . 1 . . . . 180 SER CA . 19270 1 367 . 1 1 86 86 SER CB C 13 62.6070 0.000 . 1 . . . . 180 SER CB . 19270 1 368 . 1 1 87 87 THR H H 1 7.8660 0.000 . 1 . . . . 181 THR HN . 19270 1 369 . 1 1 87 87 THR HA H 1 4.1228 0.000 . 1 . . . . 181 THR HA . 19270 1 370 . 1 1 87 87 THR C C 13 176.5060 0.000 . 1 . . . . 181 THR C . 19270 1 371 . 1 1 87 87 THR CA C 13 64.6260 0.000 . 1 . . . . 181 THR CA . 19270 1 372 . 1 1 87 87 THR CB C 13 68.3460 0.000 . 1 . . . . 181 THR CB . 19270 1 373 . 1 1 87 87 THR N N 15 115.0030 0.000 . 1 . . . . 181 THR N . 19270 1 374 . 1 1 88 88 LEU H H 1 7.4260 0.000 . 1 . . . . 182 LEU HN . 19270 1 375 . 1 1 88 88 LEU HA H 1 4.1510 0.000 . 1 . . . . 182 LEU HA . 19270 1 376 . 1 1 88 88 LEU C C 13 177.5760 0.000 . 1 . . . . 182 LEU C . 19270 1 377 . 1 1 88 88 LEU CA C 13 56.5920 0.000 . 1 . . . . 182 LEU CA . 19270 1 378 . 1 1 88 88 LEU CB C 13 41.0880 0.000 . 1 . . . . 182 LEU CB . 19270 1 379 . 1 1 88 88 LEU N N 15 121.6890 0.000 . 1 . . . . 182 LEU N . 19270 1 380 . 1 1 89 89 ALA H H 1 7.7560 0.000 . 1 . . . . 183 ALA HN . 19270 1 381 . 1 1 89 89 ALA HA H 1 3.9633 0.000 . 1 . . . . 183 ALA HA . 19270 1 382 . 1 1 89 89 ALA C C 13 179.3580 0.000 . 1 . . . . 183 ALA C . 19270 1 383 . 1 1 89 89 ALA CA C 13 54.5690 0.000 . 1 . . . . 183 ALA CA . 19270 1 384 . 1 1 89 89 ALA CB C 13 17.6490 0.000 . 1 . . . . 183 ALA CB . 19270 1 385 . 1 1 89 89 ALA N N 15 121.2460 0.000 . 1 . . . . 183 ALA N . 19270 1 386 . 1 1 90 90 PHE H H 1 7.8370 0.000 . 1 . . . . 184 PHE HN . 19270 1 387 . 1 1 90 90 PHE HA H 1 4.3688 0.000 . 1 . . . . 184 PHE HA . 19270 1 388 . 1 1 90 90 PHE C C 13 177.4320 0.000 . 1 . . . . 184 PHE C . 19270 1 389 . 1 1 90 90 PHE CA C 13 59.4770 0.000 . 1 . . . . 184 PHE CA . 19270 1 390 . 1 1 90 90 PHE CB C 13 38.1020 0.000 . 1 . . . . 184 PHE CB . 19270 1 391 . 1 1 90 90 PHE N N 15 116.4250 0.000 . 1 . . . . 184 PHE N . 19270 1 392 . 1 1 91 91 ALA H H 1 7.6690 0.000 . 1 . . . . 185 ALA HN . 19270 1 393 . 1 1 91 91 ALA HA H 1 4.1577 0.000 . 1 . . . . 185 ALA HA . 19270 1 394 . 1 1 91 91 ALA C C 13 179.2320 0.000 . 1 . . . . 185 ALA C . 19270 1 395 . 1 1 91 91 ALA CA C 13 54.8310 0.000 . 1 . . . . 185 ALA CA . 19270 1 396 . 1 1 91 91 ALA CB C 13 17.7680 0.000 . 1 . . . . 185 ALA CB . 19270 1 397 . 1 1 91 91 ALA N N 15 122.0750 0.000 . 1 . . . . 185 ALA N . 19270 1 398 . 1 1 92 92 LEU H H 1 7.7690 0.000 . 1 . . . . 186 LEU HN . 19270 1 399 . 1 1 92 92 LEU HA H 1 4.2269 0.000 . 1 . . . . 186 LEU HA . 19270 1 400 . 1 1 92 92 LEU C C 13 178.1590 0.000 . 1 . . . . 186 LEU C . 19270 1 401 . 1 1 92 92 LEU CA C 13 55.5750 0.000 . 1 . . . . 186 LEU CA . 19270 1 402 . 1 1 92 92 LEU CB C 13 41.1590 0.000 . 1 . . . . 186 LEU CB . 19270 1 403 . 1 1 92 92 LEU N N 15 117.1000 0.000 . 1 . . . . 186 LEU N . 19270 1 404 . 1 1 93 93 ALA H H 1 7.6000 0.000 . 1 . . . . 187 ALA HN . 19270 1 405 . 1 1 93 93 ALA C C 13 178.1910 0.000 . 1 . . . . 187 ALA C . 19270 1 406 . 1 1 93 93 ALA CA C 13 54.0190 0.000 . 1 . . . . 187 ALA CA . 19270 1 407 . 1 1 93 93 ALA CB C 13 18.0900 0.000 . 1 . . . . 187 ALA CB . 19270 1 408 . 1 1 93 93 ALA N N 15 121.9650 0.000 . 1 . . . . 187 ALA N . 19270 1 409 . 1 1 94 94 ASP H H 1 7.9360 0.000 . 1 . . . . 188 ASP HN . 19270 1 410 . 1 1 94 94 ASP HA H 1 4.0695 0.000 . 1 . . . . 188 ASP HA . 19270 1 411 . 1 1 94 94 ASP C C 13 176.9860 0.000 . 1 . . . . 188 ASP C . 19270 1 412 . 1 1 94 94 ASP CA C 13 55.0230 0.000 . 1 . . . . 188 ASP CA . 19270 1 413 . 1 1 94 94 ASP CB C 13 40.7600 0.000 . 1 . . . . 188 ASP CB . 19270 1 414 . 1 1 94 94 ASP N N 15 116.6710 0.000 . 1 . . . . 188 ASP N . 19270 1 415 . 1 1 95 95 THR H H 1 7.5000 0.000 . 1 . . . . 189 THR HN . 19270 1 416 . 1 1 95 95 THR HA H 1 4.2686 0.000 . 1 . . . . 189 THR HA . 19270 1 417 . 1 1 95 95 THR C C 13 175.1970 0.000 . 1 . . . . 189 THR C . 19270 1 418 . 1 1 95 95 THR CA C 13 64.4780 0.000 . 1 . . . . 189 THR CA . 19270 1 419 . 1 1 95 95 THR CB C 13 69.4920 0.000 . 1 . . . . 189 THR CB . 19270 1 420 . 1 1 95 95 THR N N 15 113.9290 0.000 . 1 . . . . 189 THR N . 19270 1 421 . 1 1 96 96 VAL H H 1 8.0210 0.000 . 1 . . . . 190 VAL HN . 19270 1 422 . 1 1 96 96 VAL HA H 1 4.1004 0.000 . 1 . . . . 190 VAL HA . 19270 1 423 . 1 1 96 96 VAL C C 13 176.2830 0.000 . 1 . . . . 190 VAL C . 19270 1 424 . 1 1 96 96 VAL CA C 13 62.9510 0.000 . 1 . . . . 190 VAL CA . 19270 1 425 . 1 1 96 96 VAL CB C 13 28.5080 0.000 . 1 . . . . 190 VAL CB . 19270 1 426 . 1 1 96 96 VAL N N 15 120.8060 0.000 . 1 . . . . 190 VAL N . 19270 1 427 . 1 1 97 97 PHE H H 1 7.8640 0.000 . 1 . . . . 191 PHE HN . 19270 1 428 . 1 1 97 97 PHE HA H 1 4.1283 0.000 . 1 . . . . 191 PHE HA . 19270 1 429 . 1 1 97 97 PHE C C 13 175.4860 0.000 . 1 . . . . 191 PHE C . 19270 1 430 . 1 1 97 97 PHE CA C 13 57.7020 0.000 . 1 . . . . 191 PHE CA . 19270 1 431 . 1 1 97 97 PHE CB C 13 39.3070 0.000 . 1 . . . . 191 PHE CB . 19270 1 432 . 1 1 97 97 PHE N N 15 121.2310 0.000 . 1 . . . . 191 PHE N . 19270 1 433 . 1 1 98 98 SER H H 1 8.3630 0.000 . 1 . . . . 192 SER HN . 19270 1 434 . 1 1 98 98 SER HA H 1 4.1542 0.000 . 1 . . . . 192 SER HA . 19270 1 435 . 1 1 98 98 SER HB3 H 1 3.9601 0.000 . 2 . . . . 192 SER HB3 . 19270 1 436 . 1 1 98 98 SER C C 13 175.7770 0.000 . 1 . . . . 192 SER C . 19270 1 437 . 1 1 98 98 SER CA C 13 57.5270 0.000 . 1 . . . . 192 SER CA . 19270 1 438 . 1 1 98 98 SER CB C 13 65.1320 0.000 . 1 . . . . 192 SER CB . 19270 1 439 . 1 1 98 98 SER N N 15 115.7650 0.000 . 1 . . . . 192 SER N . 19270 1 440 . 1 1 99 99 THR H H 1 8.3140 0.000 . 1 . . . . 193 THR HN . 19270 1 441 . 1 1 99 99 THR HA H 1 4.1764 0.000 . 1 . . . . 193 THR HA . 19270 1 442 . 1 1 99 99 THR C C 13 176.1430 0.000 . 1 . . . . 193 THR C . 19270 1 443 . 1 1 99 99 THR CA C 13 64.8130 0.000 . 1 . . . . 193 THR CA . 19270 1 444 . 1 1 99 99 THR CB C 13 68.5840 0.000 . 1 . . . . 193 THR CB . 19270 1 445 . 1 1 99 99 THR N N 15 116.4600 0.000 . 1 . . . . 193 THR N . 19270 1 446 . 1 1 100 100 GLN H H 1 8.1270 0.000 . 1 . . . . 194 GLN HN . 19270 1 447 . 1 1 100 100 GLN HA H 1 4.1740 0.000 . 1 . . . . 194 GLN HA . 19270 1 448 . 1 1 100 100 GLN CA C 13 57.5890 0.000 . 1 . . . . 194 GLN CA . 19270 1 449 . 1 1 100 100 GLN CB C 13 27.8220 0.000 . 1 . . . . 194 GLN CB . 19270 1 450 . 1 1 100 100 GLN N N 15 120.8920 0.000 . 1 . . . . 194 GLN N . 19270 1 451 . 1 1 101 101 ASP H H 1 7.7570 0.000 . 1 . . . . 195 ASP HN . 19270 1 452 . 1 1 101 101 ASP HA H 1 4.6986 0.000 . 1 . . . . 195 ASP HA . 19270 1 453 . 1 1 101 101 ASP C C 13 177.2070 0.000 . 1 . . . . 195 ASP C . 19270 1 454 . 1 1 101 101 ASP CA C 13 56.7550 0.000 . 1 . . . . 195 ASP CA . 19270 1 455 . 1 1 101 101 ASP CB C 13 40.2810 0.000 . 1 . . . . 195 ASP CB . 19270 1 456 . 1 1 101 101 ASP N N 15 120.3600 0.000 . 1 . . . . 195 ASP N . 19270 1 457 . 1 1 102 102 PHE H H 1 7.9210 0.000 . 1 . . . . 196 PHE HN . 19270 1 458 . 1 1 102 102 PHE HA H 1 4.1683 0.000 . 1 . . . . 196 PHE HA . 19270 1 459 . 1 1 102 102 PHE HB3 H 1 3.1029 0.000 . 2 . . . . 196 PHE HB3 . 19270 1 460 . 1 1 102 102 PHE CA C 13 61.2550 0.000 . 1 . . . . 196 PHE CA . 19270 1 461 . 1 1 102 102 PHE CB C 13 38.3480 0.000 . 1 . . . . 196 PHE CB . 19270 1 462 . 1 1 102 102 PHE N N 15 119.9500 0.000 . 1 . . . . 196 PHE N . 19270 1 463 . 1 1 103 103 LEU H H 1 8.0920 0.000 . 1 . . . . 197 LEU HN . 19270 1 464 . 1 1 103 103 LEU HA H 1 4.3545 0.000 . 1 . . . . 197 LEU HA . 19270 1 465 . 1 1 103 103 LEU C C 13 178.7440 0.000 . 1 . . . . 197 LEU C . 19270 1 466 . 1 1 103 103 LEU CA C 13 57.8280 0.000 . 1 . . . . 197 LEU CA . 19270 1 467 . 1 1 103 103 LEU CB C 13 40.0560 0.000 . 1 . . . . 197 LEU CB . 19270 1 468 . 1 1 103 103 LEU N N 15 120.6130 0.000 . 1 . . . . 197 LEU N . 19270 1 469 . 1 1 104 104 THR H H 1 7.9890 0.000 . 1 . . . . 198 THR HN . 19270 1 470 . 1 1 104 104 THR HA H 1 4.3009 0.000 . 1 . . . . 198 THR HA . 19270 1 471 . 1 1 104 104 THR HB H 1 3.9454 0.000 . 1 . . . . 198 THR HB . 19270 1 472 . 1 1 104 104 THR C C 13 177.8010 0.000 . 1 . . . . 198 THR C . 19270 1 473 . 1 1 104 104 THR CA C 13 66.3320 0.000 . 1 . . . . 198 THR CA . 19270 1 474 . 1 1 104 104 THR CB C 13 67.9680 0.000 . 1 . . . . 198 THR CB . 19270 1 475 . 1 1 104 104 THR N N 15 115.3910 0.000 . 1 . . . . 198 THR N . 19270 1 476 . 1 1 105 105 LEU H H 1 7.5990 0.000 . 1 . . . . 199 LEU HN . 19270 1 477 . 1 1 105 105 LEU HA H 1 4.0470 0.000 . 1 . . . . 199 LEU HA . 19270 1 478 . 1 1 105 105 LEU C C 13 178.5250 0.000 . 1 . . . . 199 LEU C . 19270 1 479 . 1 1 105 105 LEU CA C 13 57.9760 0.000 . 1 . . . . 199 LEU CA . 19270 1 480 . 1 1 105 105 LEU CB C 13 40.4260 0.000 . 1 . . . . 199 LEU CB . 19270 1 481 . 1 1 105 105 LEU N N 15 123.9460 0.000 . 1 . . . . 199 LEU N . 19270 1 482 . 1 1 106 106 PHE H H 1 8.2360 0.000 . 1 . . . . 200 PHE HN . 19270 1 483 . 1 1 106 106 PHE HA H 1 4.0258 0.000 . 1 . . . . 200 PHE HA . 19270 1 484 . 1 1 106 106 PHE C C 13 177.3070 0.000 . 1 . . . . 200 PHE C . 19270 1 485 . 1 1 106 106 PHE CA C 13 61.5450 0.000 . 1 . . . . 200 PHE CA . 19270 1 486 . 1 1 106 106 PHE CB C 13 37.8680 0.000 . 1 . . . . 200 PHE CB . 19270 1 487 . 1 1 106 106 PHE N N 15 120.0870 0.000 . 1 . . . . 200 PHE N . 19270 1 488 . 1 1 107 107 TYR H H 1 8.4740 0.000 . 1 . . . . 201 TYR HN . 19270 1 489 . 1 1 107 107 TYR HA H 1 4.1128 0.000 . 1 . . . . 201 TYR HA . 19270 1 490 . 1 1 107 107 TYR C C 13 180.0310 0.000 . 1 . . . . 201 TYR C . 19270 1 491 . 1 1 107 107 TYR CA C 13 60.1540 0.000 . 1 . . . . 201 TYR CA . 19270 1 492 . 1 1 107 107 TYR CB C 13 36.2470 0.000 . 1 . . . . 201 TYR CB . 19270 1 493 . 1 1 107 107 TYR N N 15 118.5310 0.000 . 1 . . . . 201 TYR N . 19270 1 494 . 1 1 108 108 THR H H 1 8.1260 0.000 . 1 . . . . 202 THR HN . 19270 1 495 . 1 1 108 108 THR HA H 1 4.3855 0.000 . 1 . . . . 202 THR HA . 19270 1 496 . 1 1 108 108 THR C C 13 176.7140 0.000 . 1 . . . . 202 THR C . 19270 1 497 . 1 1 108 108 THR CA C 13 66.5510 0.000 . 1 . . . . 202 THR CA . 19270 1 498 . 1 1 108 108 THR CB C 13 68.1010 0.000 . 1 . . . . 202 THR CB . 19270 1 499 . 1 1 108 108 THR N N 15 119.1050 0.000 . 1 . . . . 202 THR N . 19270 1 500 . 1 1 109 109 LEU H H 1 8.2440 0.000 . 1 . . . . 203 LEU HN . 19270 1 501 . 1 1 109 109 LEU HA H 1 4.0333 0.000 . 1 . . . . 203 LEU HA . 19270 1 502 . 1 1 109 109 LEU C C 13 178.7780 0.000 . 1 . . . . 203 LEU C . 19270 1 503 . 1 1 109 109 LEU CA C 13 57.8330 0.000 . 1 . . . . 203 LEU CA . 19270 1 504 . 1 1 109 109 LEU CB C 13 40.4600 0.000 . 1 . . . . 203 LEU CB . 19270 1 505 . 1 1 109 109 LEU N N 15 122.6010 0.000 . 1 . . . . 203 LEU N . 19270 1 506 . 1 1 110 110 ARG H H 1 8.3220 0.000 . 1 . . . . 204 ARG HN . 19270 1 507 . 1 1 110 110 ARG HA H 1 3.7036 0.000 . 1 . . . . 204 ARG HA . 19270 1 508 . 1 1 110 110 ARG C C 13 178.4020 0.000 . 1 . . . . 204 ARG C . 19270 1 509 . 1 1 110 110 ARG CA C 13 59.5260 0.000 . 1 . . . . 204 ARG CA . 19270 1 510 . 1 1 110 110 ARG CB C 13 28.9600 0.000 . 1 . . . . 204 ARG CB . 19270 1 511 . 1 1 110 110 ARG N N 15 118.9160 0.000 . 1 . . . . 204 ARG N . 19270 1 512 . 1 1 111 111 SER H H 1 7.6850 0.000 . 1 . . . . 205 SER HN . 19270 1 513 . 1 1 111 111 SER HA H 1 4.1274 0.000 . 1 . . . . 205 SER HA . 19270 1 514 . 1 1 111 111 SER C C 13 177.5870 0.000 . 1 . . . . 205 SER C . 19270 1 515 . 1 1 111 111 SER CA C 13 61.0510 0.000 . 1 . . . . 205 SER CA . 19270 1 516 . 1 1 111 111 SER CB C 13 62.3790 0.000 . 1 . . . . 205 SER CB . 19270 1 517 . 1 1 111 111 SER N N 15 115.0310 0.000 . 1 . . . . 205 SER N . 19270 1 518 . 1 1 112 112 TYR H H 1 7.8320 0.000 . 1 . . . . 206 TYR HN . 19270 1 519 . 1 1 112 112 TYR HA H 1 4.3609 0.000 . 1 . . . . 206 TYR HA . 19270 1 520 . 1 1 112 112 TYR C C 13 178.1810 0.000 . 1 . . . . 206 TYR C . 19270 1 521 . 1 1 112 112 TYR CA C 13 60.2080 0.000 . 1 . . . . 206 TYR CA . 19270 1 522 . 1 1 112 112 TYR CB C 13 37.7580 0.000 . 1 . . . . 206 TYR CB . 19270 1 523 . 1 1 112 112 TYR N N 15 122.2930 0.000 . 1 . . . . 206 TYR N . 19270 1 524 . 1 1 113 113 ALA H H 1 8.2440 0.000 . 1 . . . . 207 ALA HN . 19270 1 525 . 1 1 113 113 ALA HA H 1 4.0106 0.000 . 1 . . . . 207 ALA HA . 19270 1 526 . 1 1 113 113 ALA C C 13 179.3830 0.000 . 1 . . . . 207 ALA C . 19270 1 527 . 1 1 113 113 ALA CA C 13 54.3480 0.000 . 1 . . . . 207 ALA CA . 19270 1 528 . 1 1 113 113 ALA CB C 13 17.8480 0.000 . 1 . . . . 207 ALA CB . 19270 1 529 . 1 1 113 113 ALA N N 15 121.2700 0.000 . 1 . . . . 207 ALA N . 19270 1 530 . 1 1 114 114 ARG H H 1 7.7910 0.000 . 1 . . . . 208 ARG HN . 19270 1 531 . 1 1 114 114 ARG HA H 1 4.1121 0.000 . 1 . . . . 208 ARG HA . 19270 1 532 . 1 1 114 114 ARG C C 13 178.8420 0.000 . 1 . . . . 208 ARG C . 19270 1 533 . 1 1 114 114 ARG CA C 13 58.7380 0.000 . 1 . . . . 208 ARG CA . 19270 1 534 . 1 1 114 114 ARG CB C 13 29.2020 0.000 . 1 . . . . 208 ARG CB . 19270 1 535 . 1 1 114 114 ARG N N 15 117.6040 0.000 . 1 . . . . 208 ARG N . 19270 1 536 . 1 1 115 115 GLY H H 1 7.8660 0.000 . 1 . . . . 209 GLY HN . 19270 1 537 . 1 1 115 115 GLY HA3 H 1 4.0159 0.000 . 2 . . . . 209 GLY HA3 . 19270 1 538 . 1 1 115 115 GLY C C 13 175.7350 0.000 . 1 . . . . 209 GLY C . 19270 1 539 . 1 1 115 115 GLY CA C 13 46.0120 0.000 . 1 . . . . 209 GLY CA . 19270 1 540 . 1 1 115 115 GLY N N 15 107.5960 0.000 . 1 . . . . 209 GLY N . 19270 1 541 . 1 1 116 116 LEU H H 1 7.6420 0.000 . 1 . . . . 210 LEU HN . 19270 1 542 . 1 1 116 116 LEU HA H 1 4.0656 0.000 . 1 . . . . 210 LEU HA . 19270 1 543 . 1 1 116 116 LEU C C 13 176.1780 0.000 . 1 . . . . 210 LEU C . 19270 1 544 . 1 1 116 116 LEU CA C 13 60.7700 0.000 . 1 . . . . 210 LEU CA . 19270 1 545 . 1 1 116 116 LEU CB C 13 37.9900 0.000 . 1 . . . . 210 LEU CB . 19270 1 546 . 1 1 116 116 LEU N N 15 121.7640 0.000 . 1 . . . . 210 LEU N . 19270 1 547 . 1 1 117 117 ARG H H 1 8.2890 0.000 . 1 . . . . 211 ARG HN . 19270 1 548 . 1 1 117 117 ARG HA H 1 4.2320 0.000 . 1 . . . . 211 ARG HA . 19270 1 549 . 1 1 117 117 ARG C C 13 178.1410 0.000 . 1 . . . . 211 ARG C . 19270 1 550 . 1 1 117 117 ARG CA C 13 56.7550 0.000 . 1 . . . . 211 ARG CA . 19270 1 551 . 1 1 117 117 ARG CB C 13 29.6080 0.000 . 1 . . . . 211 ARG CB . 19270 1 552 . 1 1 117 117 ARG N N 15 125.4320 0.000 . 1 . . . . 211 ARG N . 19270 1 553 . 1 1 118 118 LEU H H 1 7.9100 0.000 . 1 . . . . 212 LEU HN . 19270 1 554 . 1 1 118 118 LEU HA H 1 4.1636 0.000 . 1 . . . . 212 LEU HA . 19270 1 555 . 1 1 118 118 LEU C C 13 177.5590 0.000 . 1 . . . . 212 LEU C . 19270 1 556 . 1 1 118 118 LEU CA C 13 61.2550 0.000 . 1 . . . . 212 LEU CA . 19270 1 557 . 1 1 118 118 LEU CB C 13 38.3480 0.000 . 1 . . . . 212 LEU CB . 19270 1 558 . 1 1 118 118 LEU N N 15 120.0640 0.000 . 1 . . . . 212 LEU N . 19270 1 559 . 1 1 119 119 GLU H H 1 8.1180 0.000 . 1 . . . . 213 GLU HN . 19270 1 560 . 1 1 119 119 GLU HA H 1 3.9981 0.000 . 1 . . . . 213 GLU HA . 19270 1 561 . 1 1 119 119 GLU C C 13 179.0280 0.000 . 1 . . . . 213 GLU C . 19270 1 562 . 1 1 119 119 GLU CA C 13 57.9090 0.000 . 1 . . . . 213 GLU CA . 19270 1 563 . 1 1 119 119 GLU CB C 13 28.3200 0.000 . 1 . . . . 213 GLU CB . 19270 1 564 . 1 1 119 119 GLU N N 15 120.7360 0.000 . 1 . . . . 213 GLU N . 19270 1 565 . 1 1 120 120 LEU H H 1 8.3810 0.000 . 1 . . . . 214 LEU HN . 19270 1 566 . 1 1 120 120 LEU HA H 1 4.1831 0.000 . 1 . . . . 214 LEU HA . 19270 1 567 . 1 1 120 120 LEU C C 13 178.8520 0.000 . 1 . . . . 214 LEU C . 19270 1 568 . 1 1 120 120 LEU CA C 13 49.4520 0.000 . 1 . . . . 214 LEU CA . 19270 1 569 . 1 1 120 120 LEU N N 15 120.2300 0.000 . 1 . . . . 214 LEU N . 19270 1 570 . 1 1 121 121 THR H H 1 8.0870 0.000 . 1 . . . . 215 THR HN . 19270 1 571 . 1 1 121 121 THR HA H 1 3.9531 0.000 . 1 . . . . 215 THR HA . 19270 1 572 . 1 1 121 121 THR C C 13 176.9660 0.000 . 1 . . . . 215 THR C . 19270 1 573 . 1 1 121 121 THR CA C 13 66.1530 0.000 . 1 . . . . 215 THR CA . 19270 1 574 . 1 1 121 121 THR CB C 13 68.0740 0.000 . 1 . . . . 215 THR CB . 19270 1 575 . 1 1 121 121 THR N N 15 112.3960 0.000 . 1 . . . . 215 THR N . 19270 1 576 . 1 1 122 122 THR H H 1 7.8330 0.000 . 1 . . . . 216 THR HN . 19270 1 577 . 1 1 122 122 THR HA H 1 4.0227 0.000 . 1 . . . . 216 THR HA . 19270 1 578 . 1 1 122 122 THR C C 13 176.5220 0.000 . 1 . . . . 216 THR C . 19270 1 579 . 1 1 122 122 THR CA C 13 65.4160 0.000 . 1 . . . . 216 THR CA . 19270 1 580 . 1 1 122 122 THR CB C 13 68.2940 0.000 . 1 . . . . 216 THR CB . 19270 1 581 . 1 1 122 122 THR N N 15 117.8670 0.000 . 1 . . . . 216 THR N . 19270 1 582 . 1 1 123 123 TYR H H 1 7.6070 0.000 . 1 . . . . 217 TYR HN . 19270 1 583 . 1 1 123 123 TYR HA H 1 4.2240 0.000 . 1 . . . . 217 TYR HA . 19270 1 584 . 1 1 123 123 TYR C C 13 176.8540 0.000 . 1 . . . . 217 TYR C . 19270 1 585 . 1 1 123 123 TYR CA C 13 60.4310 0.000 . 1 . . . . 217 TYR CA . 19270 1 586 . 1 1 123 123 TYR CB C 13 38.1740 0.000 . 1 . . . . 217 TYR CB . 19270 1 587 . 1 1 123 123 TYR N N 15 121.5260 0.000 . 1 . . . . 217 TYR N . 19270 1 588 . 1 1 124 124 LEU H H 1 7.6680 0.000 . 1 . . . . 218 LEU HN . 19270 1 589 . 1 1 124 124 LEU HA H 1 3.8467 0.000 . 1 . . . . 218 LEU HA . 19270 1 590 . 1 1 124 124 LEU C C 13 177.5400 0.000 . 1 . . . . 218 LEU C . 19270 1 591 . 1 1 124 124 LEU CA C 13 56.3420 0.000 . 1 . . . . 218 LEU CA . 19270 1 592 . 1 1 124 124 LEU CB C 13 41.9760 0.000 . 1 . . . . 218 LEU CB . 19270 1 593 . 1 1 124 124 LEU N N 15 115.8170 0.000 . 1 . . . . 218 LEU N . 19270 1 594 . 1 1 125 125 PHE H H 1 7.7500 0.000 . 1 . . . . 219 PHE HN . 19270 1 595 . 1 1 125 125 PHE HA H 1 4.7735 0.000 . 1 . . . . 219 PHE HA . 19270 1 596 . 1 1 125 125 PHE HB3 H 1 2.9894 0.000 . 2 . . . . 219 PHE HB3 . 19270 1 597 . 1 1 125 125 PHE C C 13 177.0560 0.000 . 1 . . . . 219 PHE C . 19270 1 598 . 1 1 125 125 PHE CA C 13 57.5170 0.000 . 1 . . . . 219 PHE CA . 19270 1 599 . 1 1 125 125 PHE CB C 13 39.3790 0.000 . 1 . . . . 219 PHE CB . 19270 1 600 . 1 1 125 125 PHE N N 15 113.4990 0.000 . 1 . . . . 219 PHE N . 19270 1 601 . 1 1 126 126 GLY H H 1 7.7780 0.000 . 1 . . . . 220 GLY HN . 19270 1 602 . 1 1 126 126 GLY HA3 H 1 4.0469 0.000 . 2 . . . . 220 GLY HA3 . 19270 1 603 . 1 1 126 126 GLY C C 13 173.7280 0.000 . 1 . . . . 220 GLY C . 19270 1 604 . 1 1 126 126 GLY CA C 13 45.5520 0.000 . 1 . . . . 220 GLY CA . 19270 1 605 . 1 1 126 126 GLY N N 15 109.5470 0.000 . 1 . . . . 220 GLY N . 19270 1 606 . 1 1 127 127 GLN H H 1 8.0210 0.000 . 1 . . . . 221 GLN HN . 19270 1 607 . 1 1 127 127 GLN HA H 1 4.3781 0.000 . 1 . . . . 221 GLN HA . 19270 1 608 . 1 1 127 127 GLN C C 13 175.8000 0.000 . 1 . . . . 221 GLN C . 19270 1 609 . 1 1 127 127 GLN CA C 13 55.4620 0.000 . 1 . . . . 221 GLN CA . 19270 1 610 . 1 1 127 127 GLN CB C 13 29.4980 0.000 . 1 . . . . 221 GLN CB . 19270 1 611 . 1 1 127 127 GLN N N 15 118.7420 0.000 . 1 . . . . 221 GLN N . 19270 1 612 . 1 1 128 128 ASP H H 1 8.2170 0.000 . 1 . . . . 222 ASP HN . 19270 1 613 . 1 1 128 128 ASP HA H 1 4.8174 0.000 . 1 . . . . 222 ASP HA . 19270 1 614 . 1 1 128 128 ASP CA C 13 53.2160 0.000 . 1 . . . . 222 ASP CA . 19270 1 615 . 1 1 128 128 ASP CB C 13 39.7410 0.000 . 1 . . . . 222 ASP CB . 19270 1 616 . 1 1 128 128 ASP N N 15 124.1230 0.000 . 1 . . . . 222 ASP N . 19270 1 stop_ save_