data_30583 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30583 _Entry.Title ; Endoplasmic reticulum protein 29 (ERp29) C-terminal domain: Structure Determination from Backbone Amide Pseudocontact Shifts Generated by Double-histidine Cobalt Tags ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-06 _Entry.Accession_date 2019-03-06 _Entry.Last_release_date 2019-07-15 _Entry.Original_release_date 2019-07-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30583 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Bahramzadeh A. . . . 30583 2 T. Huber T. . . . 30583 3 G. Otting G. . . . 30583 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CHAPERONE . 30583 'GPS-Rosetta structure' . 30583 'Pseudocontact shifts' . 30583 dHis-Co2+ . 30583 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30583 spectral_peak_list 1 30583 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 297 30583 '15N chemical shifts' 103 30583 '1H chemical shifts' 103 30583 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-10-19 2019-03-06 update BMRB 'update entry citation' 30583 1 . . 2019-07-18 2019-03-06 original author 'original release' 30583 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6O6I . 30583 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30583 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31282649 _Citation.DOI 10.1021/acs.biochem.9b00404 _Citation.Full_citation . _Citation.Title ; 3D protein structure determination using pseudocontact shifts of backbone amide protons generated by double-histidine Co2+-binding motifs at multiple sites. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 58 _Citation.Journal_issue 30 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD 0033 _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 3243 _Citation.Page_last 3250 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Bahramzadeh A. . . . 30583 1 2 T. Huber T. . . . 30583 1 3 G. Otting G. . . . 30583 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30583 _Assembly.ID 1 _Assembly.Name 'Endoplasmic reticulum resident protein 29' _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 entity_1 1 $entity_1 A A yes . . . . . . 30583 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30583 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PGCLPAYDALAGQFIEASSR EARQAILKQGQDGLSGVKET DKKWASQYLKIMGKILDQGE DFPASELARISKLIENKMSE GKKEELQRSLNILTAFRKKG AEKEEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11787.470 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ERp29 na 30583 1 ERp31 na 30583 1 'Endoplasmic reticulum resident protein 31' na 30583 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 1 155 PRO . 30583 1 2 156 GLY . 30583 1 3 157 CYS . 30583 1 4 158 LEU . 30583 1 5 159 PRO . 30583 1 6 160 ALA . 30583 1 7 161 TYR . 30583 1 8 162 ASP . 30583 1 9 163 ALA . 30583 1 10 164 LEU . 30583 1 11 165 ALA . 30583 1 12 166 GLY . 30583 1 13 167 GLN . 30583 1 14 168 PHE . 30583 1 15 169 ILE . 30583 1 16 170 GLU . 30583 1 17 171 ALA . 30583 1 18 172 SER . 30583 1 19 173 SER . 30583 1 20 174 ARG . 30583 1 21 175 GLU . 30583 1 22 176 ALA . 30583 1 23 177 ARG . 30583 1 24 178 GLN . 30583 1 25 179 ALA . 30583 1 26 180 ILE . 30583 1 27 181 LEU . 30583 1 28 182 LYS . 30583 1 29 183 GLN . 30583 1 30 184 GLY . 30583 1 31 185 GLN . 30583 1 32 186 ASP . 30583 1 33 187 GLY . 30583 1 34 188 LEU . 30583 1 35 189 SER . 30583 1 36 190 GLY . 30583 1 37 191 VAL . 30583 1 38 192 LYS . 30583 1 39 193 GLU . 30583 1 40 194 THR . 30583 1 41 195 ASP . 30583 1 42 196 LYS . 30583 1 43 197 LYS . 30583 1 44 198 TRP . 30583 1 45 199 ALA . 30583 1 46 200 SER . 30583 1 47 201 GLN . 30583 1 48 202 TYR . 30583 1 49 203 LEU . 30583 1 50 204 LYS . 30583 1 51 205 ILE . 30583 1 52 206 MET . 30583 1 53 207 GLY . 30583 1 54 208 LYS . 30583 1 55 209 ILE . 30583 1 56 210 LEU . 30583 1 57 211 ASP . 30583 1 58 212 GLN . 30583 1 59 213 GLY . 30583 1 60 214 GLU . 30583 1 61 215 ASP . 30583 1 62 216 PHE . 30583 1 63 217 PRO . 30583 1 64 218 ALA . 30583 1 65 219 SER . 30583 1 66 220 GLU . 30583 1 67 221 LEU . 30583 1 68 222 ALA . 30583 1 69 223 ARG . 30583 1 70 224 ILE . 30583 1 71 225 SER . 30583 1 72 226 LYS . 30583 1 73 227 LEU . 30583 1 74 228 ILE . 30583 1 75 229 GLU . 30583 1 76 230 ASN . 30583 1 77 231 LYS . 30583 1 78 232 MET . 30583 1 79 233 SER . 30583 1 80 234 GLU . 30583 1 81 235 GLY . 30583 1 82 236 LYS . 30583 1 83 237 LYS . 30583 1 84 238 GLU . 30583 1 85 239 GLU . 30583 1 86 240 LEU . 30583 1 87 241 GLN . 30583 1 88 242 ARG . 30583 1 89 243 SER . 30583 1 90 244 LEU . 30583 1 91 245 ASN . 30583 1 92 246 ILE . 30583 1 93 247 LEU . 30583 1 94 248 THR . 30583 1 95 249 ALA . 30583 1 96 250 PHE . 30583 1 97 251 ARG . 30583 1 98 252 LYS . 30583 1 99 253 LYS . 30583 1 100 254 GLY . 30583 1 101 255 ALA . 30583 1 102 256 GLU . 30583 1 103 257 LYS . 30583 1 104 258 GLU . 30583 1 105 259 GLU . 30583 1 106 260 LEU . 30583 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 . PRO 1 1 30583 1 . GLY 2 2 30583 1 . CYS 3 3 30583 1 . LEU 4 4 30583 1 . PRO 5 5 30583 1 . ALA 6 6 30583 1 . TYR 7 7 30583 1 . ASP 8 8 30583 1 . ALA 9 9 30583 1 . LEU 10 10 30583 1 . ALA 11 11 30583 1 . GLY 12 12 30583 1 . GLN 13 13 30583 1 . PHE 14 14 30583 1 . ILE 15 15 30583 1 . GLU 16 16 30583 1 . ALA 17 17 30583 1 . SER 18 18 30583 1 . SER 19 19 30583 1 . ARG 20 20 30583 1 . GLU 21 21 30583 1 . ALA 22 22 30583 1 . ARG 23 23 30583 1 . GLN 24 24 30583 1 . ALA 25 25 30583 1 . ILE 26 26 30583 1 . LEU 27 27 30583 1 . LYS 28 28 30583 1 . GLN 29 29 30583 1 . GLY 30 30 30583 1 . GLN 31 31 30583 1 . ASP 32 32 30583 1 . GLY 33 33 30583 1 . LEU 34 34 30583 1 . SER 35 35 30583 1 . GLY 36 36 30583 1 . VAL 37 37 30583 1 . LYS 38 38 30583 1 . GLU 39 39 30583 1 . THR 40 40 30583 1 . ASP 41 41 30583 1 . LYS 42 42 30583 1 . LYS 43 43 30583 1 . TRP 44 44 30583 1 . ALA 45 45 30583 1 . SER 46 46 30583 1 . GLN 47 47 30583 1 . TYR 48 48 30583 1 . LEU 49 49 30583 1 . LYS 50 50 30583 1 . ILE 51 51 30583 1 . MET 52 52 30583 1 . GLY 53 53 30583 1 . LYS 54 54 30583 1 . ILE 55 55 30583 1 . LEU 56 56 30583 1 . ASP 57 57 30583 1 . GLN 58 58 30583 1 . GLY 59 59 30583 1 . GLU 60 60 30583 1 . ASP 61 61 30583 1 . PHE 62 62 30583 1 . PRO 63 63 30583 1 . ALA 64 64 30583 1 . SER 65 65 30583 1 . GLU 66 66 30583 1 . LEU 67 67 30583 1 . ALA 68 68 30583 1 . ARG 69 69 30583 1 . ILE 70 70 30583 1 . SER 71 71 30583 1 . LYS 72 72 30583 1 . LEU 73 73 30583 1 . ILE 74 74 30583 1 . GLU 75 75 30583 1 . ASN 76 76 30583 1 . LYS 77 77 30583 1 . MET 78 78 30583 1 . SER 79 79 30583 1 . GLU 80 80 30583 1 . GLY 81 81 30583 1 . LYS 82 82 30583 1 . LYS 83 83 30583 1 . GLU 84 84 30583 1 . GLU 85 85 30583 1 . LEU 86 86 30583 1 . GLN 87 87 30583 1 . ARG 88 88 30583 1 . SER 89 89 30583 1 . LEU 90 90 30583 1 . ASN 91 91 30583 1 . ILE 92 92 30583 1 . LEU 93 93 30583 1 . THR 94 94 30583 1 . ALA 95 95 30583 1 . PHE 96 96 30583 1 . ARG 97 97 30583 1 . LYS 98 98 30583 1 . LYS 99 99 30583 1 . GLY 100 100 30583 1 . ALA 101 101 30583 1 . GLU 102 102 30583 1 . LYS 103 103 30583 1 . GLU 104 104 30583 1 . GLU 105 105 30583 1 . LEU 106 106 30583 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 30583 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . Erp29 . 30583 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 30583 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . plasmid . . pETMCSI . . . 30583 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30583 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '.258 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 ERp29-C '[U-13C; U-15N]' . . 1 $entity_1 . . 0.258 . . mM 0.002 . . . 30583 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30583 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '.135 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 ERp29-C '[U-13C; U-15N]' . . 1 $entity_1 . . 0.135 . . mM 0.002 . . . 30583 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30583 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '.153 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 ERp29-C '[U-13C; U-15N]' . . 1 $entity_1 . . 0.153 . . mM 0.002 . . . 30583 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30583 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '.320 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 ERp29-C '[U-13C; U-15N]' . . 1 $entity_1 . . 0.320 . . mM 0.002 . . . 30583 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30583 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '.935 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 ERp29-C '[U-13C; U-15N]' . . 1 $entity_1 . . 0.935 . . mM 0.002 . . . 30583 5 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 30583 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 30583 1 pH 6.5 . pH 30583 1 pressure 1 . atm 30583 1 temperature 298 . K 30583 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30583 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30583 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30583 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30583 _Software.ID 2 _Software.Type . _Software.Name GPS-Rosetta _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas Huber' . . 30583 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30583 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30583 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30583 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30583 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30583 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30583 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30583 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30583 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30583 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE II' . 800 . . . 30583 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 30583 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 8 '3D HNCO' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 9 '3D HNCACO' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 10 '3D HNCA' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 11 '3D HNCACB' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 12 '3D HN(COCA)CB' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 14 '2D 1H-15N HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30583 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30583 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30583 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30583 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30583 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30583 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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' . . . 30583 1 2 '2D 1H-15N HSQC' . . . 30583 1 3 '2D 1H-15N HSQC' . . . 30583 1 4 '2D 1H-15N HSQC' . . . 30583 1 5 '2D 1H-15N HSQC' . . . 30583 1 6 '2D 1H-15N HSQC' . . . 30583 1 7 '2D 1H-15N HSQC' . . . 30583 1 8 '3D HNCO' . . . 30583 1 9 '3D HNCACO' . . . 30583 1 10 '3D HNCA' . . . 30583 1 11 '3D HNCACB' . . . 30583 1 12 '3D HN(COCA)CB' . . . 30583 1 13 '2D 1H-15N HSQC' . . . 30583 1 14 '2D 1H-15N HSQC' . . . 30583 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY H H 1 8.236 0.001 . . . . . . A 156 GLY H . 30583 1 2 . 1 . 1 2 2 GLY C C 13 172.490 0 . . . . . . A 156 GLY C . 30583 1 3 . 1 . 1 2 2 GLY CA C 13 44.820 0 . . . . . . A 156 GLY CA . 30583 1 4 . 1 . 1 2 2 GLY N N 15 111.696 0.024 . . . . . . A 156 GLY N . 30583 1 5 . 1 . 1 3 3 CYS H H 1 7.946 0.002 . . . . . . A 157 CYS H . 30583 1 6 . 1 . 1 3 3 CYS C C 13 175.090 0 . . . . . . A 157 CYS C . 30583 1 7 . 1 . 1 3 3 CYS CA C 13 60.360 0 . . . . . . A 157 CYS CA . 30583 1 8 . 1 . 1 3 3 CYS CB C 13 28.560 0 . . . . . . A 157 CYS CB . 30583 1 9 . 1 . 1 3 3 CYS N N 15 116.876 0.065 . . . . . . A 157 CYS N . 30583 1 10 . 1 . 1 4 4 LEU H H 1 8.196 0.002 . . . . . . A 158 LEU H . 30583 1 11 . 1 . 1 4 4 LEU C C 13 175.100 0 . . . . . . A 158 LEU C . 30583 1 12 . 1 . 1 4 4 LEU CA C 13 51.590 0 . . . . . . A 158 LEU CA . 30583 1 13 . 1 . 1 4 4 LEU CB C 13 44.020 0 . . . . . . A 158 LEU CB . 30583 1 14 . 1 . 1 4 4 LEU N N 15 123.056 0.032 . . . . . . A 158 LEU N . 30583 1 15 . 1 . 1 6 6 ALA H H 1 9.036 0.002 . . . . . . A 160 ALA H . 30583 1 16 . 1 . 1 6 6 ALA C C 13 180.710 0 . . . . . . A 160 ALA C . 30583 1 17 . 1 . 1 6 6 ALA CA C 13 54.990 0 . . . . . . A 160 ALA CA . 30583 1 18 . 1 . 1 6 6 ALA CB C 13 18.370 0 . . . . . . A 160 ALA CB . 30583 1 19 . 1 . 1 6 6 ALA N N 15 119.846 0.03 . . . . . . A 160 ALA N . 30583 1 20 . 1 . 1 7 7 TYR H H 1 7.146 0.002 . . . . . . A 161 TYR H . 30583 1 21 . 1 . 1 7 7 TYR C C 13 176.870 0 . . . . . . A 161 TYR C . 30583 1 22 . 1 . 1 7 7 TYR CA C 13 62.440 0 . . . . . . A 161 TYR CA . 30583 1 23 . 1 . 1 7 7 TYR CB C 13 35.210 0 . . . . . . A 161 TYR CB . 30583 1 24 . 1 . 1 7 7 TYR N N 15 117.716 0.059 . . . . . . A 161 TYR N . 30583 1 25 . 1 . 1 8 8 ASP H H 1 8.626 0.001 . . . . . . A 162 ASP H . 30583 1 26 . 1 . 1 8 8 ASP C C 13 179.970 0 . . . . . . A 162 ASP C . 30583 1 27 . 1 . 1 8 8 ASP CA C 13 58.230 0 . . . . . . A 162 ASP CA . 30583 1 28 . 1 . 1 8 8 ASP CB C 13 40.650 0 . . . . . . A 162 ASP CB . 30583 1 29 . 1 . 1 8 8 ASP N N 15 124.176 0.07 . . . . . . A 162 ASP N . 30583 1 30 . 1 . 1 9 9 ALA H H 1 7.636 0.002 . . . . . . A 163 ALA H . 30583 1 31 . 1 . 1 9 9 ALA C C 13 180.840 0 . . . . . . A 163 ALA C . 30583 1 32 . 1 . 1 9 9 ALA CA C 13 54.910 0 . . . . . . A 163 ALA CA . 30583 1 33 . 1 . 1 9 9 ALA CB C 13 17.660 0 . . . . . . A 163 ALA CB . 30583 1 34 . 1 . 1 9 9 ALA N N 15 122.486 0.016 . . . . . . A 163 ALA N . 30583 1 35 . 1 . 1 10 10 LEU H H 1 7.106 0.001 . . . . . . A 164 LEU H . 30583 1 36 . 1 . 1 10 10 LEU C C 13 178.500 0 . . . . . . A 164 LEU C . 30583 1 37 . 1 . 1 10 10 LEU CA C 13 58.010 0 . . . . . . A 164 LEU CA . 30583 1 38 . 1 . 1 10 10 LEU CB C 13 41.950 0 . . . . . . A 164 LEU CB . 30583 1 39 . 1 . 1 10 10 LEU N N 15 119.236 0.057 . . . . . . A 164 LEU N . 30583 1 40 . 1 . 1 11 11 ALA H H 1 8.616 0.001 . . . . . . A 165 ALA H . 30583 1 41 . 1 . 1 11 11 ALA C C 13 179.000 0 . . . . . . A 165 ALA C . 30583 1 42 . 1 . 1 11 11 ALA CA C 13 56.010 0 . . . . . . A 165 ALA CA . 30583 1 43 . 1 . 1 11 11 ALA CB C 13 17.700 0 . . . . . . A 165 ALA CB . 30583 1 44 . 1 . 1 11 11 ALA N N 15 122.656 0.057 . . . . . . A 165 ALA N . 30583 1 45 . 1 . 1 12 12 GLY H H 1 7.636 0.002 . . . . . . A 166 GLY H . 30583 1 46 . 1 . 1 12 12 GLY C C 13 176.720 0 . . . . . . A 166 GLY C . 30583 1 47 . 1 . 1 12 12 GLY CA C 13 47.250 0 . . . . . . A 166 GLY CA . 30583 1 48 . 1 . 1 12 12 GLY N N 15 103.756 0.016 . . . . . . A 166 GLY N . 30583 1 49 . 1 . 1 13 13 GLN H H 1 7.746 0.001 . . . . . . A 167 GLN H . 30583 1 50 . 1 . 1 13 13 GLN C C 13 178.790 0 . . . . . . A 167 GLN C . 30583 1 51 . 1 . 1 13 13 GLN CA C 13 58.960 0 . . . . . . A 167 GLN CA . 30583 1 52 . 1 . 1 13 13 GLN CB C 13 28.730 0 . . . . . . A 167 GLN CB . 30583 1 53 . 1 . 1 13 13 GLN N N 15 120.966 0.033 . . . . . . A 167 GLN N . 30583 1 54 . 1 . 1 14 14 PHE H H 1 9.126 0.001 . . . . . . A 168 PHE H . 30583 1 55 . 1 . 1 14 14 PHE C C 13 177.360 0 . . . . . . A 168 PHE C . 30583 1 56 . 1 . 1 14 14 PHE CA C 13 62.540 0 . . . . . . A 168 PHE CA . 30583 1 57 . 1 . 1 14 14 PHE CB C 13 40.440 0 . . . . . . A 168 PHE CB . 30583 1 58 . 1 . 1 14 14 PHE N N 15 121.566 0.021 . . . . . . A 168 PHE N . 30583 1 59 . 1 . 1 15 15 ILE H H 1 8.516 0.002 . . . . . . A 169 ILE H . 30583 1 60 . 1 . 1 15 15 ILE C C 13 177.590 0 . . . . . . A 169 ILE C . 30583 1 61 . 1 . 1 15 15 ILE CA C 13 61.580 0 . . . . . . A 169 ILE CA . 30583 1 62 . 1 . 1 15 15 ILE CB C 13 37.580 0 . . . . . . A 169 ILE CB . 30583 1 63 . 1 . 1 15 15 ILE N N 15 118.566 0.02 . . . . . . A 169 ILE N . 30583 1 64 . 1 . 1 16 16 GLU H H 1 7.536 0.001 . . . . . . A 170 GLU H . 30583 1 65 . 1 . 1 16 16 GLU C C 13 176.620 0 . . . . . . A 170 GLU C . 30583 1 66 . 1 . 1 16 16 GLU CA C 13 57.120 0 . . . . . . A 170 GLU CA . 30583 1 67 . 1 . 1 16 16 GLU CB C 13 30.510 0 . . . . . . A 170 GLU CB . 30583 1 68 . 1 . 1 16 16 GLU N N 15 119.266 0.06 . . . . . . A 170 GLU N . 30583 1 69 . 1 . 1 17 17 ALA H H 1 7.286 0.001 . . . . . . A 171 ALA H . 30583 1 70 . 1 . 1 17 17 ALA C C 13 177.930 0 . . . . . . A 171 ALA C . 30583 1 71 . 1 . 1 17 17 ALA CA C 13 52.720 0 . . . . . . A 171 ALA CA . 30583 1 72 . 1 . 1 17 17 ALA CB C 13 18.890 0 . . . . . . A 171 ALA CB . 30583 1 73 . 1 . 1 17 17 ALA N N 15 123.796 0.017 . . . . . . A 171 ALA N . 30583 1 74 . 1 . 1 18 18 SER H H 1 8.376 0.004 . . . . . . A 172 SER H . 30583 1 75 . 1 . 1 18 18 SER C C 13 174.400 0 . . . . . . A 172 SER C . 30583 1 76 . 1 . 1 18 18 SER CA C 13 58.620 0 . . . . . . A 172 SER CA . 30583 1 77 . 1 . 1 18 18 SER CB C 13 64.670 0 . . . . . . A 172 SER CB . 30583 1 78 . 1 . 1 18 18 SER N N 15 113.206 0.048 . . . . . . A 172 SER N . 30583 1 79 . 1 . 1 19 19 SER H H 1 7.446 0.001 . . . . . . A 173 SER H . 30583 1 80 . 1 . 1 19 19 SER C C 13 174.370 0 . . . . . . A 173 SER C . 30583 1 81 . 1 . 1 19 19 SER CA C 13 56.310 0 . . . . . . A 173 SER CA . 30583 1 82 . 1 . 1 19 19 SER CB C 13 66.680 0 . . . . . . A 173 SER CB . 30583 1 83 . 1 . 1 19 19 SER N N 15 114.586 0.018 . . . . . . A 173 SER N . 30583 1 84 . 1 . 1 20 20 ARG H H 1 9.016 0.003 . . . . . . A 174 ARG H . 30583 1 85 . 1 . 1 20 20 ARG C C 13 178.360 0 . . . . . . A 174 ARG C . 30583 1 86 . 1 . 1 20 20 ARG CA C 13 60.330 0 . . . . . . A 174 ARG CA . 30583 1 87 . 1 . 1 20 20 ARG CB C 13 29.550 0 . . . . . . A 174 ARG CB . 30583 1 88 . 1 . 1 20 20 ARG N N 15 125.356 0.048 . . . . . . A 174 ARG N . 30583 1 89 . 1 . 1 21 21 GLU H H 1 9.006 0.001 . . . . . . A 175 GLU H . 30583 1 90 . 1 . 1 21 21 GLU C C 13 179.690 0 . . . . . . A 175 GLU C . 30583 1 91 . 1 . 1 21 21 GLU CA C 13 60.370 0 . . . . . . A 175 GLU CA . 30583 1 92 . 1 . 1 21 21 GLU CB C 13 28.770 0 . . . . . . A 175 GLU CB . 30583 1 93 . 1 . 1 21 21 GLU N N 15 119.176 0.046 . . . . . . A 175 GLU N . 30583 1 94 . 1 . 1 22 22 ALA H H 1 7.946 0.001 . . . . . . A 176 ALA H . 30583 1 95 . 1 . 1 22 22 ALA C C 13 181.150 0 . . . . . . A 176 ALA C . 30583 1 96 . 1 . 1 22 22 ALA CA C 13 54.920 0 . . . . . . A 176 ALA CA . 30583 1 97 . 1 . 1 22 22 ALA CB C 13 18.880 0 . . . . . . A 176 ALA CB . 30583 1 98 . 1 . 1 22 22 ALA N N 15 123.896 0.043 . . . . . . A 176 ALA N . 30583 1 99 . 1 . 1 23 23 ARG H H 1 7.746 0.001 . . . . . . A 177 ARG H . 30583 1 100 . 1 . 1 23 23 ARG C C 13 178.590 0 . . . . . . A 177 ARG C . 30583 1 101 . 1 . 1 23 23 ARG CA C 13 61.400 0 . . . . . . A 177 ARG CA . 30583 1 102 . 1 . 1 23 23 ARG CB C 13 30.780 0 . . . . . . A 177 ARG CB . 30583 1 103 . 1 . 1 23 23 ARG N N 15 118.806 0.065 . . . . . . A 177 ARG N . 30583 1 104 . 1 . 1 24 24 GLN H H 1 8.896 0.001 . . . . . . A 178 GLN H . 30583 1 105 . 1 . 1 24 24 GLN C C 13 178.780 0 . . . . . . A 178 GLN C . 30583 1 106 . 1 . 1 24 24 GLN CA C 13 59.430 0 . . . . . . A 178 GLN CA . 30583 1 107 . 1 . 1 24 24 GLN CB C 13 28.500 0 . . . . . . A 178 GLN CB . 30583 1 108 . 1 . 1 24 24 GLN N N 15 119.706 0.058 . . . . . . A 178 GLN N . 30583 1 109 . 1 . 1 25 25 ALA H H 1 7.776 0.001 . . . . . . A 179 ALA H . 30583 1 110 . 1 . 1 25 25 ALA C C 13 180.630 0 . . . . . . A 179 ALA C . 30583 1 111 . 1 . 1 25 25 ALA CA C 13 55.020 0 . . . . . . A 179 ALA CA . 30583 1 112 . 1 . 1 25 25 ALA CB C 13 17.710 0 . . . . . . A 179 ALA CB . 30583 1 113 . 1 . 1 25 25 ALA N N 15 123.046 0.021 . . . . . . A 179 ALA N . 30583 1 114 . 1 . 1 26 26 ILE H H 1 7.776 0.004 . . . . . . A 180 ILE H . 30583 1 115 . 1 . 1 26 26 ILE C C 13 177.510 0 . . . . . . A 180 ILE C . 30583 1 116 . 1 . 1 26 26 ILE CA C 13 64.930 0 . . . . . . A 180 ILE CA . 30583 1 117 . 1 . 1 26 26 ILE CB C 13 38.510 0 . . . . . . A 180 ILE CB . 30583 1 118 . 1 . 1 26 26 ILE N N 15 123.026 0.03 . . . . . . A 180 ILE N . 30583 1 119 . 1 . 1 27 27 LEU H H 1 8.376 0.003 . . . . . . A 181 LEU H . 30583 1 120 . 1 . 1 27 27 LEU C C 13 178.690 0 . . . . . . A 181 LEU C . 30583 1 121 . 1 . 1 27 27 LEU CA C 13 59.250 0 . . . . . . A 181 LEU CA . 30583 1 122 . 1 . 1 27 27 LEU CB C 13 41.830 0 . . . . . . A 181 LEU CB . 30583 1 123 . 1 . 1 27 27 LEU N N 15 123.226 0.063 . . . . . . A 181 LEU N . 30583 1 124 . 1 . 1 28 28 LYS H H 1 8.006 0.001 . . . . . . A 182 LYS H . 30583 1 125 . 1 . 1 28 28 LYS C C 13 178.560 0 . . . . . . A 182 LYS C . 30583 1 126 . 1 . 1 28 28 LYS CA C 13 59.330 0 . . . . . . A 182 LYS CA . 30583 1 127 . 1 . 1 28 28 LYS CB C 13 31.950 0 . . . . . . A 182 LYS CB . 30583 1 128 . 1 . 1 28 28 LYS N N 15 120.056 0.011 . . . . . . A 182 LYS N . 30583 1 129 . 1 . 1 29 29 GLN H H 1 7.926 0.001 . . . . . . A 183 GLN H . 30583 1 130 . 1 . 1 29 29 GLN C C 13 180.660 0 . . . . . . A 183 GLN C . 30583 1 131 . 1 . 1 29 29 GLN CA C 13 59.320 0 . . . . . . A 183 GLN CA . 30583 1 132 . 1 . 1 29 29 GLN CB C 13 28.590 0 . . . . . . A 183 GLN CB . 30583 1 133 . 1 . 1 29 29 GLN N N 15 119.986 0.028 . . . . . . A 183 GLN N . 30583 1 134 . 1 . 1 30 30 GLY H H 1 8.716 0.001 . . . . . . A 184 GLY H . 30583 1 135 . 1 . 1 30 30 GLY C C 13 176.300 0 . . . . . . A 184 GLY C . 30583 1 136 . 1 . 1 30 30 GLY CA C 13 48.250 0 . . . . . . A 184 GLY CA . 30583 1 137 . 1 . 1 30 30 GLY N N 15 108.806 0.063 . . . . . . A 184 GLY N . 30583 1 138 . 1 . 1 31 31 GLN H H 1 8.946 0.001 . . . . . . A 185 GLN H . 30583 1 139 . 1 . 1 31 31 GLN C C 13 179.620 0 . . . . . . A 185 GLN C . 30583 1 140 . 1 . 1 31 31 GLN CA C 13 59.290 0 . . . . . . A 185 GLN CA . 30583 1 141 . 1 . 1 31 31 GLN CB C 13 28.520 0 . . . . . . A 185 GLN CB . 30583 1 142 . 1 . 1 31 31 GLN N N 15 125.996 0.015 . . . . . . A 185 GLN N . 30583 1 143 . 1 . 1 32 32 ASP H H 1 9.076 0.001 . . . . . . A 186 ASP H . 30583 1 144 . 1 . 1 32 32 ASP C C 13 178.900 0 . . . . . . A 186 ASP C . 30583 1 145 . 1 . 1 32 32 ASP CA C 13 57.100 0 . . . . . . A 186 ASP CA . 30583 1 146 . 1 . 1 32 32 ASP CB C 13 39.700 0 . . . . . . A 186 ASP CB . 30583 1 147 . 1 . 1 32 32 ASP N N 15 123.206 0.07 . . . . . . A 186 ASP N . 30583 1 148 . 1 . 1 33 33 GLY H H 1 7.916 0.001 . . . . . . A 187 GLY H . 30583 1 149 . 1 . 1 33 33 GLY C C 13 176.070 0 . . . . . . A 187 GLY C . 30583 1 150 . 1 . 1 33 33 GLY CA C 13 45.920 0 . . . . . . A 187 GLY CA . 30583 1 151 . 1 . 1 33 33 GLY N N 15 105.736 0.01 . . . . . . A 187 GLY N . 30583 1 152 . 1 . 1 34 34 LEU H H 1 7.436 0.001 . . . . . . A 188 LEU H . 30583 1 153 . 1 . 1 34 34 LEU C C 13 178.900 0 . . . . . . A 188 LEU C . 30583 1 154 . 1 . 1 34 34 LEU CA C 13 58.080 0 . . . . . . A 188 LEU CA . 30583 1 155 . 1 . 1 34 34 LEU CB C 13 42.720 0 . . . . . . A 188 LEU CB . 30583 1 156 . 1 . 1 34 34 LEU N N 15 123.306 0.023 . . . . . . A 188 LEU N . 30583 1 157 . 1 . 1 35 35 SER H H 1 7.686 0.001 . . . . . . A 189 SER H . 30583 1 158 . 1 . 1 35 35 SER C C 13 175.620 0 . . . . . . A 189 SER C . 30583 1 159 . 1 . 1 35 35 SER CA C 13 60.530 0 . . . . . . A 189 SER CA . 30583 1 160 . 1 . 1 35 35 SER CB C 13 62.750 0 . . . . . . A 189 SER CB . 30583 1 161 . 1 . 1 35 35 SER N N 15 111.556 0.04 . . . . . . A 189 SER N . 30583 1 162 . 1 . 1 36 36 GLY H H 1 7.836 0.002 . . . . . . A 190 GLY H . 30583 1 163 . 1 . 1 36 36 GLY C C 13 174.210 0 . . . . . . A 190 GLY C . 30583 1 164 . 1 . 1 36 36 GLY CA C 13 45.000 0 . . . . . . A 190 GLY CA . 30583 1 165 . 1 . 1 36 36 GLY N N 15 108.766 0.044 . . . . . . A 190 GLY N . 30583 1 166 . 1 . 1 37 37 VAL H H 1 7.366 0.001 . . . . . . A 191 VAL H . 30583 1 167 . 1 . 1 37 37 VAL C C 13 175.880 0 . . . . . . A 191 VAL C . 30583 1 168 . 1 . 1 37 37 VAL CA C 13 61.520 0 . . . . . . A 191 VAL CA . 30583 1 169 . 1 . 1 37 37 VAL CB C 13 32.950 0 . . . . . . A 191 VAL CB . 30583 1 170 . 1 . 1 37 37 VAL N N 15 122.896 0.056 . . . . . . A 191 VAL N . 30583 1 171 . 1 . 1 38 38 LYS H H 1 8.846 0.001 . . . . . . A 192 LYS H . 30583 1 172 . 1 . 1 38 38 LYS C C 13 178.600 0 . . . . . . A 192 LYS C . 30583 1 173 . 1 . 1 38 38 LYS CA C 13 57.090 0 . . . . . . A 192 LYS CA . 30583 1 174 . 1 . 1 38 38 LYS CB C 13 32.980 0 . . . . . . A 192 LYS CB . 30583 1 175 . 1 . 1 38 38 LYS N N 15 127.456 0.011 . . . . . . A 192 LYS N . 30583 1 176 . 1 . 1 39 39 GLU H H 1 8.856 0.001 . . . . . . A 193 GLU H . 30583 1 177 . 1 . 1 39 39 GLU C C 13 179.220 0 . . . . . . A 193 GLU C . 30583 1 178 . 1 . 1 39 39 GLU CA C 13 61.090 0 . . . . . . A 193 GLU CA . 30583 1 179 . 1 . 1 39 39 GLU CB C 13 29.690 0 . . . . . . A 193 GLU CB . 30583 1 180 . 1 . 1 39 39 GLU N N 15 123.706 0.079 . . . . . . A 193 GLU N . 30583 1 181 . 1 . 1 40 40 THR H H 1 7.886 0.002 . . . . . . A 194 THR H . 30583 1 182 . 1 . 1 40 40 THR C C 13 174.930 0 . . . . . . A 194 THR C . 30583 1 183 . 1 . 1 40 40 THR CA C 13 64.060 0 . . . . . . A 194 THR CA . 30583 1 184 . 1 . 1 40 40 THR CB C 13 68.870 0 . . . . . . A 194 THR CB . 30583 1 185 . 1 . 1 40 40 THR N N 15 107.726 0.014 . . . . . . A 194 THR N . 30583 1 186 . 1 . 1 41 41 ASP H H 1 7.746 0.002 . . . . . . A 195 ASP H . 30583 1 187 . 1 . 1 41 41 ASP C C 13 178.170 0 . . . . . . A 195 ASP C . 30583 1 188 . 1 . 1 41 41 ASP CA C 13 54.920 0 . . . . . . A 195 ASP CA . 30583 1 189 . 1 . 1 41 41 ASP CB C 13 42.940 0 . . . . . . A 195 ASP CB . 30583 1 190 . 1 . 1 41 41 ASP N N 15 119.576 0.023 . . . . . . A 195 ASP N . 30583 1 191 . 1 . 1 42 42 LYS H H 1 7.596 0.001 . . . . . . A 196 LYS H . 30583 1 192 . 1 . 1 42 42 LYS C C 13 178.420 0 . . . . . . A 196 LYS C . 30583 1 193 . 1 . 1 42 42 LYS CA C 13 61.490 0 . . . . . . A 196 LYS CA . 30583 1 194 . 1 . 1 42 42 LYS CB C 13 32.820 0 . . . . . . A 196 LYS CB . 30583 1 195 . 1 . 1 42 42 LYS N N 15 124.486 0.01 . . . . . . A 196 LYS N . 30583 1 196 . 1 . 1 43 43 LYS H H 1 8.336 0.001 . . . . . . A 197 LYS H . 30583 1 197 . 1 . 1 43 43 LYS C C 13 177.790 0 . . . . . . A 197 LYS C . 30583 1 198 . 1 . 1 43 43 LYS CA C 13 58.530 0 . . . . . . A 197 LYS CA . 30583 1 199 . 1 . 1 43 43 LYS CB C 13 30.900 0 . . . . . . A 197 LYS CB . 30583 1 200 . 1 . 1 43 43 LYS N N 15 117.996 0.037 . . . . . . A 197 LYS N . 30583 1 201 . 1 . 1 44 44 TRP H H 1 6.826 0.001 . . . . . . A 198 TRP H . 30583 1 202 . 1 . 1 44 44 TRP C C 13 178.550 0 . . . . . . A 198 TRP C . 30583 1 203 . 1 . 1 44 44 TRP CA C 13 58.180 0 . . . . . . A 198 TRP CA . 30583 1 204 . 1 . 1 44 44 TRP CB C 13 29.750 0 . . . . . . A 198 TRP CB . 30583 1 205 . 1 . 1 44 44 TRP N N 15 122.016 0.015 . . . . . . A 198 TRP N . 30583 1 206 . 1 . 1 45 45 ALA H H 1 7.956 0.004 . . . . . . A 199 ALA H . 30583 1 207 . 1 . 1 45 45 ALA C C 13 179.740 0 . . . . . . A 199 ALA C . 30583 1 208 . 1 . 1 45 45 ALA CA C 13 55.970 0 . . . . . . A 199 ALA CA . 30583 1 209 . 1 . 1 45 45 ALA CB C 13 18.180 0 . . . . . . A 199 ALA CB . 30583 1 210 . 1 . 1 45 45 ALA N N 15 123.196 0.018 . . . . . . A 199 ALA N . 30583 1 211 . 1 . 1 46 46 SER H H 1 8.476 0.001 . . . . . . A 200 SER H . 30583 1 212 . 1 . 1 46 46 SER C C 13 176.590 0 . . . . . . A 200 SER C . 30583 1 213 . 1 . 1 46 46 SER CA C 13 62.520 0 . . . . . . A 200 SER CA . 30583 1 214 . 1 . 1 46 46 SER N N 15 110.526 0.048 . . . . . . A 200 SER N . 30583 1 215 . 1 . 1 47 47 GLN H H 1 7.606 0.001 . . . . . . A 201 GLN H . 30583 1 216 . 1 . 1 47 47 GLN C C 13 179.080 0 . . . . . . A 201 GLN C . 30583 1 217 . 1 . 1 47 47 GLN CA C 13 60.280 0 . . . . . . A 201 GLN CA . 30583 1 218 . 1 . 1 47 47 GLN CB C 13 27.650 0 . . . . . . A 201 GLN CB . 30583 1 219 . 1 . 1 47 47 GLN N N 15 122.416 0.046 . . . . . . A 201 GLN N . 30583 1 220 . 1 . 1 48 48 TYR H H 1 7.736 0.003 . . . . . . A 202 TYR H . 30583 1 221 . 1 . 1 48 48 TYR C C 13 178.430 0 . . . . . . A 202 TYR C . 30583 1 222 . 1 . 1 48 48 TYR CA C 13 63.650 0 . . . . . . A 202 TYR CA . 30583 1 223 . 1 . 1 48 48 TYR CB C 13 38.680 0 . . . . . . A 202 TYR CB . 30583 1 224 . 1 . 1 48 48 TYR N N 15 117.106 0.017 . . . . . . A 202 TYR N . 30583 1 225 . 1 . 1 49 49 LEU H H 1 7.376 0.001 . . . . . . A 203 LEU H . 30583 1 226 . 1 . 1 49 49 LEU C C 13 180.270 0 . . . . . . A 203 LEU C . 30583 1 227 . 1 . 1 49 49 LEU CA C 13 57.140 0 . . . . . . A 203 LEU CA . 30583 1 228 . 1 . 1 49 49 LEU CB C 13 39.700 0 . . . . . . A 203 LEU CB . 30583 1 229 . 1 . 1 49 49 LEU N N 15 116.496 0.041 . . . . . . A 203 LEU N . 30583 1 230 . 1 . 1 50 50 LYS H H 1 8.306 0.001 . . . . . . A 204 LYS H . 30583 1 231 . 1 . 1 50 50 LYS C C 13 179.520 0 . . . . . . A 204 LYS C . 30583 1 232 . 1 . 1 50 50 LYS CA C 13 59.250 0 . . . . . . A 204 LYS CA . 30583 1 233 . 1 . 1 50 50 LYS CB C 13 32.000 0 . . . . . . A 204 LYS CB . 30583 1 234 . 1 . 1 50 50 LYS N N 15 122.996 0.013 . . . . . . A 204 LYS N . 30583 1 235 . 1 . 1 51 51 ILE H H 1 7.896 0.001 . . . . . . A 205 ILE H . 30583 1 236 . 1 . 1 51 51 ILE C C 13 177.320 0 . . . . . . A 205 ILE C . 30583 1 237 . 1 . 1 51 51 ILE CA C 13 65.780 0 . . . . . . A 205 ILE CA . 30583 1 238 . 1 . 1 51 51 ILE CB C 13 37.470 0 . . . . . . A 205 ILE CB . 30583 1 239 . 1 . 1 51 51 ILE N N 15 121.426 0.041 . . . . . . A 205 ILE N . 30583 1 240 . 1 . 1 52 52 MET H H 1 7.786 0.001 . . . . . . A 206 MET H . 30583 1 241 . 1 . 1 52 52 MET C C 13 177.860 0 . . . . . . A 206 MET C . 30583 1 242 . 1 . 1 52 52 MET CA C 13 60.360 0 . . . . . . A 206 MET CA . 30583 1 243 . 1 . 1 52 52 MET CB C 13 33.950 0 . . . . . . A 206 MET CB . 30583 1 244 . 1 . 1 52 52 MET N N 15 118.076 0.013 . . . . . . A 206 MET N . 30583 1 245 . 1 . 1 53 53 GLY H H 1 7.886 0.002 . . . . . . A 207 GLY H . 30583 1 246 . 1 . 1 53 53 GLY C C 13 176.080 0 . . . . . . A 207 GLY C . 30583 1 247 . 1 . 1 53 53 GLY CA C 13 47.260 0 . . . . . . A 207 GLY CA . 30583 1 248 . 1 . 1 53 53 GLY N N 15 104.316 0.029 . . . . . . A 207 GLY N . 30583 1 249 . 1 . 1 54 54 LYS H H 1 7.826 0.002 . . . . . . A 208 LYS H . 30583 1 250 . 1 . 1 54 54 LYS C C 13 179.370 0 . . . . . . A 208 LYS C . 30583 1 251 . 1 . 1 54 54 LYS CA C 13 58.120 0 . . . . . . A 208 LYS CA . 30583 1 252 . 1 . 1 54 54 LYS CB C 13 30.860 0 . . . . . . A 208 LYS CB . 30583 1 253 . 1 . 1 54 54 LYS N N 15 122.056 0.024 . . . . . . A 208 LYS N . 30583 1 254 . 1 . 1 55 55 ILE H H 1 8.326 0.001 . . . . . . A 209 ILE H . 30583 1 255 . 1 . 1 55 55 ILE C C 13 179.670 0 . . . . . . A 209 ILE C . 30583 1 256 . 1 . 1 55 55 ILE CA C 13 64.720 0 . . . . . . A 209 ILE CA . 30583 1 257 . 1 . 1 55 55 ILE CB C 13 38.230 0 . . . . . . A 209 ILE CB . 30583 1 258 . 1 . 1 55 55 ILE N N 15 122.246 0.056 . . . . . . A 209 ILE N . 30583 1 259 . 1 . 1 56 56 LEU H H 1 7.796 0 . . . . . . A 210 LEU H . 30583 1 260 . 1 . 1 56 56 LEU C C 13 178.440 0 . . . . . . A 210 LEU C . 30583 1 261 . 1 . 1 56 56 LEU CA C 13 58.210 0 . . . . . . A 210 LEU CA . 30583 1 262 . 1 . 1 56 56 LEU CB C 13 41.410 0 . . . . . . A 210 LEU CB . 30583 1 263 . 1 . 1 56 56 LEU N N 15 120.546 0.017 . . . . . . A 210 LEU N . 30583 1 264 . 1 . 1 57 57 ASP H H 1 7.806 0.001 . . . . . . A 211 ASP H . 30583 1 265 . 1 . 1 57 57 ASP C C 13 177.310 0 . . . . . . A 211 ASP C . 30583 1 266 . 1 . 1 57 57 ASP CA C 13 56.280 0 . . . . . . A 211 ASP CA . 30583 1 267 . 1 . 1 57 57 ASP CB C 13 42.680 0 . . . . . . A 211 ASP CB . 30583 1 268 . 1 . 1 57 57 ASP N N 15 117.656 0.038 . . . . . . A 211 ASP N . 30583 1 269 . 1 . 1 58 58 GLN H H 1 8.896 0.001 . . . . . . A 212 GLN H . 30583 1 270 . 1 . 1 58 58 GLN C C 13 176.920 0 . . . . . . A 212 GLN C . 30583 1 271 . 1 . 1 58 58 GLN CA C 13 56.670 0 . . . . . . A 212 GLN CA . 30583 1 272 . 1 . 1 58 58 GLN CB C 13 30.800 0 . . . . . . A 212 GLN CB . 30583 1 273 . 1 . 1 58 58 GLN N N 15 117.116 0.021 . . . . . . A 212 GLN N . 30583 1 274 . 1 . 1 59 59 GLY H H 1 8.046 0.002 . . . . . . A 213 GLY H . 30583 1 275 . 1 . 1 59 59 GLY C C 13 174.750 0 . . . . . . A 213 GLY C . 30583 1 276 . 1 . 1 59 59 GLY CA C 13 45.050 0 . . . . . . A 213 GLY CA . 30583 1 277 . 1 . 1 59 59 GLY N N 15 109.626 0.022 . . . . . . A 213 GLY N . 30583 1 278 . 1 . 1 60 60 GLU H H 1 8.516 0.002 . . . . . . A 214 GLU H . 30583 1 279 . 1 . 1 60 60 GLU C C 13 176.990 0 . . . . . . A 214 GLU C . 30583 1 280 . 1 . 1 60 60 GLU CA C 13 58.330 0 . . . . . . A 214 GLU CA . 30583 1 281 . 1 . 1 60 60 GLU CB C 13 29.940 0 . . . . . . A 214 GLU CB . 30583 1 282 . 1 . 1 60 60 GLU N N 15 116.416 0.028 . . . . . . A 214 GLU N . 30583 1 283 . 1 . 1 61 61 ASP H H 1 8.606 0.002 . . . . . . A 215 ASP H . 30583 1 284 . 1 . 1 61 61 ASP C C 13 176.770 0 . . . . . . A 215 ASP C . 30583 1 285 . 1 . 1 61 61 ASP CA C 13 54.830 0 . . . . . . A 215 ASP CA . 30583 1 286 . 1 . 1 61 61 ASP CB C 13 40.650 0 . . . . . . A 215 ASP CB . 30583 1 287 . 1 . 1 61 61 ASP N N 15 116.896 0.024 . . . . . . A 215 ASP N . 30583 1 288 . 1 . 1 62 62 PHE H H 1 7.786 0.003 . . . . . . A 216 PHE H . 30583 1 289 . 1 . 1 62 62 PHE C C 13 173.220 0 . . . . . . A 216 PHE C . 30583 1 290 . 1 . 1 62 62 PHE CA C 13 63.700 0 . . . . . . A 216 PHE CA . 30583 1 291 . 1 . 1 62 62 PHE CB C 13 37.290 0 . . . . . . A 216 PHE CB . 30583 1 292 . 1 . 1 62 62 PHE N N 15 120.606 0.046 . . . . . . A 216 PHE N . 30583 1 293 . 1 . 1 64 64 ALA H H 1 7.616 0.001 . . . . . . A 218 ALA H . 30583 1 294 . 1 . 1 64 64 ALA C C 13 181.080 0 . . . . . . A 218 ALA C . 30583 1 295 . 1 . 1 64 64 ALA CA C 13 55.190 0 . . . . . . A 218 ALA CA . 30583 1 296 . 1 . 1 64 64 ALA CB C 13 18.410 0 . . . . . . A 218 ALA CB . 30583 1 297 . 1 . 1 64 64 ALA N N 15 119.086 0.02 . . . . . . A 218 ALA N . 30583 1 298 . 1 . 1 65 65 SER H H 1 7.996 0.001 . . . . . . A 219 SER H . 30583 1 299 . 1 . 1 65 65 SER C C 13 177.170 0 . . . . . . A 219 SER C . 30583 1 300 . 1 . 1 65 65 SER CA C 13 61.460 0 . . . . . . A 219 SER CA . 30583 1 301 . 1 . 1 65 65 SER CB C 13 62.770 0 . . . . . . A 219 SER CB . 30583 1 302 . 1 . 1 65 65 SER N N 15 116.766 0.049 . . . . . . A 219 SER N . 30583 1 303 . 1 . 1 66 66 GLU H H 1 8.176 0.001 . . . . . . A 220 GLU H . 30583 1 304 . 1 . 1 66 66 GLU C C 13 178.310 0 . . . . . . A 220 GLU C . 30583 1 305 . 1 . 1 66 66 GLU CA C 13 57.960 0 . . . . . . A 220 GLU CA . 30583 1 306 . 1 . 1 66 66 GLU CB C 13 29.840 0 . . . . . . A 220 GLU CB . 30583 1 307 . 1 . 1 66 66 GLU N N 15 126.206 0.053 . . . . . . A 220 GLU N . 30583 1 308 . 1 . 1 67 67 LEU H H 1 8.386 0.001 . . . . . . A 221 LEU H . 30583 1 309 . 1 . 1 67 67 LEU C C 13 180.000 0 . . . . . . A 221 LEU C . 30583 1 310 . 1 . 1 67 67 LEU CA C 13 58.300 0 . . . . . . A 221 LEU CA . 30583 1 311 . 1 . 1 67 67 LEU CB C 13 41.950 0 . . . . . . A 221 LEU CB . 30583 1 312 . 1 . 1 67 67 LEU N N 15 122.046 0.013 . . . . . . A 221 LEU N . 30583 1 313 . 1 . 1 68 68 ALA H H 1 7.466 0.002 . . . . . . A 222 ALA H . 30583 1 314 . 1 . 1 68 68 ALA C C 13 179.720 0 . . . . . . A 222 ALA C . 30583 1 315 . 1 . 1 68 68 ALA CA C 13 54.960 0 . . . . . . A 222 ALA CA . 30583 1 316 . 1 . 1 68 68 ALA CB C 13 17.720 0 . . . . . . A 222 ALA CB . 30583 1 317 . 1 . 1 68 68 ALA N N 15 122.336 0.031 . . . . . . A 222 ALA N . 30583 1 318 . 1 . 1 69 69 ARG H H 1 7.856 0.003 . . . . . . A 223 ARG H . 30583 1 319 . 1 . 1 69 69 ARG C C 13 179.760 0 . . . . . . A 223 ARG C . 30583 1 320 . 1 . 1 69 69 ARG CA C 13 59.830 0 . . . . . . A 223 ARG CA . 30583 1 321 . 1 . 1 69 69 ARG CB C 13 31.610 0 . . . . . . A 223 ARG CB . 30583 1 322 . 1 . 1 69 69 ARG N N 15 120.226 0.107 . . . . . . A 223 ARG N . 30583 1 323 . 1 . 1 70 70 ILE H H 1 8.706 0.001 . . . . . . A 224 ILE H . 30583 1 324 . 1 . 1 70 70 ILE C C 13 177.890 0 . . . . . . A 224 ILE C . 30583 1 325 . 1 . 1 70 70 ILE CA C 13 64.850 0 . . . . . . A 224 ILE CA . 30583 1 326 . 1 . 1 70 70 ILE CB C 13 37.530 0 . . . . . . A 224 ILE CB . 30583 1 327 . 1 . 1 70 70 ILE N N 15 119.756 0.064 . . . . . . A 224 ILE N . 30583 1 328 . 1 . 1 71 71 SER H H 1 8.206 0.002 . . . . . . A 225 SER H . 30583 1 329 . 1 . 1 71 71 SER C C 13 176.220 0 . . . . . . A 225 SER C . 30583 1 330 . 1 . 1 71 71 SER CA C 13 62.660 0 . . . . . . A 225 SER CA . 30583 1 331 . 1 . 1 71 71 SER N N 15 115.996 0.041 . . . . . . A 225 SER N . 30583 1 332 . 1 . 1 72 72 LYS H H 1 7.236 0.001 . . . . . . A 226 LYS H . 30583 1 333 . 1 . 1 72 72 LYS C C 13 178.760 0 . . . . . . A 226 LYS C . 30583 1 334 . 1 . 1 72 72 LYS CA C 13 58.210 0 . . . . . . A 226 LYS CA . 30583 1 335 . 1 . 1 72 72 LYS CB C 13 32.030 0 . . . . . . A 226 LYS CB . 30583 1 336 . 1 . 1 72 72 LYS N N 15 119.946 0.042 . . . . . . A 226 LYS N . 30583 1 337 . 1 . 1 73 73 LEU H H 1 7.526 0.001 . . . . . . A 227 LEU H . 30583 1 338 . 1 . 1 73 73 LEU C C 13 179.440 0 . . . . . . A 227 LEU C . 30583 1 339 . 1 . 1 73 73 LEU CA C 13 57.320 0 . . . . . . A 227 LEU CA . 30583 1 340 . 1 . 1 73 73 LEU CB C 13 42.750 0 . . . . . . A 227 LEU CB . 30583 1 341 . 1 . 1 73 73 LEU N N 15 120.436 0.033 . . . . . . A 227 LEU N . 30583 1 342 . 1 . 1 74 74 ILE H H 1 7.766 0.002 . . . . . . A 228 ILE H . 30583 1 343 . 1 . 1 74 74 ILE C C 13 175.960 0 . . . . . . A 228 ILE C . 30583 1 344 . 1 . 1 74 74 ILE CA C 13 63.910 0 . . . . . . A 228 ILE CA . 30583 1 345 . 1 . 1 74 74 ILE CB C 13 38.530 0 . . . . . . A 228 ILE CB . 30583 1 346 . 1 . 1 74 74 ILE N N 15 116.926 0.042 . . . . . . A 228 ILE N . 30583 1 347 . 1 . 1 75 75 GLU H H 1 7.346 0.001 . . . . . . A 229 GLU H . 30583 1 348 . 1 . 1 75 75 GLU C C 13 177.090 0 . . . . . . A 229 GLU C . 30583 1 349 . 1 . 1 75 75 GLU CA C 13 57.060 0 . . . . . . A 229 GLU CA . 30583 1 350 . 1 . 1 75 75 GLU CB C 13 30.090 0 . . . . . . A 229 GLU CB . 30583 1 351 . 1 . 1 75 75 GLU N N 15 119.746 0.068 . . . . . . A 229 GLU N . 30583 1 352 . 1 . 1 76 76 ASN H H 1 7.736 0.001 . . . . . . A 230 ASN H . 30583 1 353 . 1 . 1 76 76 ASN C C 13 175.110 0 . . . . . . A 230 ASN C . 30583 1 354 . 1 . 1 76 76 ASN CA C 13 53.600 0 . . . . . . A 230 ASN CA . 30583 1 355 . 1 . 1 76 76 ASN CB C 13 39.610 0 . . . . . . A 230 ASN CB . 30583 1 356 . 1 . 1 76 76 ASN N N 15 118.526 0.018 . . . . . . A 230 ASN N . 30583 1 357 . 1 . 1 77 77 LYS H H 1 8.346 0.002 . . . . . . A 231 LYS H . 30583 1 358 . 1 . 1 77 77 LYS C C 13 176.700 0 . . . . . . A 231 LYS C . 30583 1 359 . 1 . 1 77 77 LYS CA C 13 57.090 0 . . . . . . A 231 LYS CA . 30583 1 360 . 1 . 1 77 77 LYS CB C 13 31.780 0 . . . . . . A 231 LYS CB . 30583 1 361 . 1 . 1 77 77 LYS N N 15 121.306 0.068 . . . . . . A 231 LYS N . 30583 1 362 . 1 . 1 78 78 MET H H 1 8.176 0.001 . . . . . . A 232 MET H . 30583 1 363 . 1 . 1 78 78 MET C C 13 175.410 0 . . . . . . A 232 MET C . 30583 1 364 . 1 . 1 78 78 MET CA C 13 55.300 0 . . . . . . A 232 MET CA . 30583 1 365 . 1 . 1 78 78 MET CB C 13 34.410 0 . . . . . . A 232 MET CB . 30583 1 366 . 1 . 1 78 78 MET N N 15 120.886 0.039 . . . . . . A 232 MET N . 30583 1 367 . 1 . 1 79 79 SER H H 1 8.416 0.001 . . . . . . A 233 SER H . 30583 1 368 . 1 . 1 79 79 SER C C 13 174.950 0 . . . . . . A 233 SER C . 30583 1 369 . 1 . 1 79 79 SER CA C 13 58.200 0 . . . . . . A 233 SER CA . 30583 1 370 . 1 . 1 79 79 SER CB C 13 64.010 0 . . . . . . A 233 SER CB . 30583 1 371 . 1 . 1 79 79 SER N N 15 116.616 0.023 . . . . . . A 233 SER N . 30583 1 372 . 1 . 1 80 80 GLU H H 1 8.806 0.001 . . . . . . A 234 GLU H . 30583 1 373 . 1 . 1 80 80 GLU C C 13 178.880 0 . . . . . . A 234 GLU C . 30583 1 374 . 1 . 1 80 80 GLU CA C 13 59.140 0 . . . . . . A 234 GLU CA . 30583 1 375 . 1 . 1 80 80 GLU CB C 13 29.690 0 . . . . . . A 234 GLU CB . 30583 1 376 . 1 . 1 80 80 GLU N N 15 123.346 0.032 . . . . . . A 234 GLU N . 30583 1 377 . 1 . 1 81 81 GLY H H 1 8.716 0.002 . . . . . . A 235 GLY H . 30583 1 378 . 1 . 1 81 81 GLY C C 13 176.260 0 . . . . . . A 235 GLY C . 30583 1 379 . 1 . 1 81 81 GLY CA C 13 46.590 0 . . . . . . A 235 GLY CA . 30583 1 380 . 1 . 1 81 81 GLY N N 15 108.446 0.012 . . . . . . A 235 GLY N . 30583 1 381 . 1 . 1 82 82 LYS H H 1 7.696 0.001 . . . . . . A 236 LYS H . 30583 1 382 . 1 . 1 82 82 LYS C C 13 178.250 0 . . . . . . A 236 LYS C . 30583 1 383 . 1 . 1 82 82 LYS CA C 13 57.290 0 . . . . . . A 236 LYS CA . 30583 1 384 . 1 . 1 82 82 LYS CB C 13 32.100 0 . . . . . . A 236 LYS CB . 30583 1 385 . 1 . 1 82 82 LYS N N 15 122.506 0.017 . . . . . . A 236 LYS N . 30583 1 386 . 1 . 1 83 83 LYS H H 1 8.116 0.003 . . . . . . A 237 LYS H . 30583 1 387 . 1 . 1 83 83 LYS C C 13 178.290 0 . . . . . . A 237 LYS C . 30583 1 388 . 1 . 1 83 83 LYS CA C 13 60.460 0 . . . . . . A 237 LYS CA . 30583 1 389 . 1 . 1 83 83 LYS CB C 13 32.060 0 . . . . . . A 237 LYS CB . 30583 1 390 . 1 . 1 83 83 LYS N N 15 121.886 0.063 . . . . . . A 237 LYS N . 30583 1 391 . 1 . 1 84 84 GLU H H 1 8.376 0.001 . . . . . . A 238 GLU H . 30583 1 392 . 1 . 1 84 84 GLU C C 13 179.120 0 . . . . . . A 238 GLU C . 30583 1 393 . 1 . 1 84 84 GLU CA C 13 59.820 0 . . . . . . A 238 GLU CA . 30583 1 394 . 1 . 1 84 84 GLU CB C 13 29.460 0 . . . . . . A 238 GLU CB . 30583 1 395 . 1 . 1 84 84 GLU N N 15 119.066 0.011 . . . . . . A 238 GLU N . 30583 1 396 . 1 . 1 85 85 GLU H H 1 7.696 0.001 . . . . . . A 239 GLU H . 30583 1 397 . 1 . 1 85 85 GLU C C 13 179.560 0 . . . . . . A 239 GLU C . 30583 1 398 . 1 . 1 85 85 GLU CA C 13 59.870 0 . . . . . . A 239 GLU CA . 30583 1 399 . 1 . 1 85 85 GLU CB C 13 29.700 0 . . . . . . A 239 GLU CB . 30583 1 400 . 1 . 1 85 85 GLU N N 15 119.956 0.039 . . . . . . A 239 GLU N . 30583 1 401 . 1 . 1 86 86 LEU H H 1 8.036 0.001 . . . . . . A 240 LEU H . 30583 1 402 . 1 . 1 86 86 LEU C C 13 179.030 0 . . . . . . A 240 LEU C . 30583 1 403 . 1 . 1 86 86 LEU CA C 13 58.210 0 . . . . . . A 240 LEU CA . 30583 1 404 . 1 . 1 86 86 LEU CB C 13 41.750 0 . . . . . . A 240 LEU CB . 30583 1 405 . 1 . 1 86 86 LEU N N 15 121.066 0.022 . . . . . . A 240 LEU N . 30583 1 406 . 1 . 1 87 87 GLN H H 1 8.646 0.001 . . . . . . A 241 GLN H . 30583 1 407 . 1 . 1 87 87 GLN C C 13 178.480 0 . . . . . . A 241 GLN C . 30583 1 408 . 1 . 1 87 87 GLN CA C 13 58.640 0 . . . . . . A 241 GLN CA . 30583 1 409 . 1 . 1 87 87 GLN CB C 13 28.630 0 . . . . . . A 241 GLN CB . 30583 1 410 . 1 . 1 87 87 GLN N N 15 120.046 0.033 . . . . . . A 241 GLN N . 30583 1 411 . 1 . 1 88 88 ARG H H 1 7.946 0.001 . . . . . . A 242 ARG H . 30583 1 412 . 1 . 1 88 88 ARG C C 13 178.480 0 . . . . . . A 242 ARG C . 30583 1 413 . 1 . 1 88 88 ARG CA C 13 60.080 0 . . . . . . A 242 ARG CA . 30583 1 414 . 1 . 1 88 88 ARG CB C 13 29.560 0 . . . . . . A 242 ARG CB . 30583 1 415 . 1 . 1 88 88 ARG N N 15 119.586 0.018 . . . . . . A 242 ARG N . 30583 1 416 . 1 . 1 89 89 SER H H 1 7.846 0.001 . . . . . . A 243 SER H . 30583 1 417 . 1 . 1 89 89 SER C C 13 176.510 0 . . . . . . A 243 SER C . 30583 1 418 . 1 . 1 89 89 SER CA C 13 63.610 0 . . . . . . A 243 SER CA . 30583 1 419 . 1 . 1 89 89 SER N N 15 115.236 0.062 . . . . . . A 243 SER N . 30583 1 420 . 1 . 1 90 90 LEU H H 1 8.146 0.004 . . . . . . A 244 LEU H . 30583 1 421 . 1 . 1 90 90 LEU C C 13 179.090 0 . . . . . . A 244 LEU C . 30583 1 422 . 1 . 1 90 90 LEU CA C 13 58.310 0 . . . . . . A 244 LEU CA . 30583 1 423 . 1 . 1 90 90 LEU CB C 13 41.710 0 . . . . . . A 244 LEU CB . 30583 1 424 . 1 . 1 90 90 LEU N N 15 123.416 0.093 . . . . . . A 244 LEU N . 30583 1 425 . 1 . 1 91 91 ASN H H 1 8.206 0.002 . . . . . . A 245 ASN H . 30583 1 426 . 1 . 1 91 91 ASN C C 13 178.180 0 . . . . . . A 245 ASN C . 30583 1 427 . 1 . 1 91 91 ASN CA C 13 56.020 0 . . . . . . A 245 ASN CA . 30583 1 428 . 1 . 1 91 91 ASN CB C 13 37.390 0 . . . . . . A 245 ASN CB . 30583 1 429 . 1 . 1 91 91 ASN N N 15 121.366 0.027 . . . . . . A 245 ASN N . 30583 1 430 . 1 . 1 92 92 ILE H H 1 7.966 0.001 . . . . . . A 246 ILE H . 30583 1 431 . 1 . 1 92 92 ILE C C 13 177.820 0 . . . . . . A 246 ILE C . 30583 1 432 . 1 . 1 92 92 ILE CA C 13 66.050 0 . . . . . . A 246 ILE CA . 30583 1 433 . 1 . 1 92 92 ILE CB C 13 38.350 0 . . . . . . A 246 ILE CB . 30583 1 434 . 1 . 1 92 92 ILE N N 15 124.026 0.029 . . . . . . A 246 ILE N . 30583 1 435 . 1 . 1 93 93 LEU H H 1 7.886 0.001 . . . . . . A 247 LEU H . 30583 1 436 . 1 . 1 93 93 LEU C C 13 180.410 0 . . . . . . A 247 LEU C . 30583 1 437 . 1 . 1 93 93 LEU CA C 13 59.090 0 . . . . . . A 247 LEU CA . 30583 1 438 . 1 . 1 93 93 LEU CB C 13 42.840 0 . . . . . . A 247 LEU CB . 30583 1 439 . 1 . 1 93 93 LEU N N 15 119.076 0.01 . . . . . . A 247 LEU N . 30583 1 440 . 1 . 1 94 94 THR H H 1 7.986 0.001 . . . . . . A 248 THR H . 30583 1 441 . 1 . 1 94 94 THR C C 13 175.700 0 . . . . . . A 248 THR C . 30583 1 442 . 1 . 1 94 94 THR CA C 13 66.210 0 . . . . . . A 248 THR CA . 30583 1 443 . 1 . 1 94 94 THR CB C 13 69.130 0 . . . . . . A 248 THR CB . 30583 1 444 . 1 . 1 94 94 THR N N 15 114.016 0.041 . . . . . . A 248 THR N . 30583 1 445 . 1 . 1 95 95 ALA H H 1 7.756 0.002 . . . . . . A 249 ALA H . 30583 1 446 . 1 . 1 95 95 ALA C C 13 178.150 0 . . . . . . A 249 ALA C . 30583 1 447 . 1 . 1 95 95 ALA CA C 13 54.060 0 . . . . . . A 249 ALA CA . 30583 1 448 . 1 . 1 95 95 ALA CB C 13 18.780 0 . . . . . . A 249 ALA CB . 30583 1 449 . 1 . 1 95 95 ALA N N 15 124.736 0.05 . . . . . . A 249 ALA N . 30583 1 450 . 1 . 1 96 96 PHE H H 1 7.796 0.001 . . . . . . A 250 PHE H . 30583 1 451 . 1 . 1 96 96 PHE C C 13 173.920 0 . . . . . . A 250 PHE C . 30583 1 452 . 1 . 1 96 96 PHE CA C 13 58.150 0 . . . . . . A 250 PHE CA . 30583 1 453 . 1 . 1 96 96 PHE CB C 13 38.440 0 . . . . . . A 250 PHE CB . 30583 1 454 . 1 . 1 96 96 PHE N N 15 114.826 0.066 . . . . . . A 250 PHE N . 30583 1 455 . 1 . 1 97 97 ARG H H 1 7.326 0.002 . . . . . . A 251 ARG H . 30583 1 456 . 1 . 1 97 97 ARG C C 13 175.600 0 . . . . . . A 251 ARG C . 30583 1 457 . 1 . 1 97 97 ARG CA C 13 55.960 0 . . . . . . A 251 ARG CA . 30583 1 458 . 1 . 1 97 97 ARG CB C 13 31.510 0 . . . . . . A 251 ARG CB . 30583 1 459 . 1 . 1 97 97 ARG N N 15 120.146 0.061 . . . . . . A 251 ARG N . 30583 1 460 . 1 . 1 98 98 LYS H H 1 8.566 0.001 . . . . . . A 252 LYS H . 30583 1 461 . 1 . 1 98 98 LYS C C 13 176.890 0 . . . . . . A 252 LYS C . 30583 1 462 . 1 . 1 98 98 LYS CA C 13 56.310 0 . . . . . . A 252 LYS CA . 30583 1 463 . 1 . 1 98 98 LYS CB C 13 32.970 0 . . . . . . A 252 LYS CB . 30583 1 464 . 1 . 1 98 98 LYS N N 15 125.126 0.054 . . . . . . A 252 LYS N . 30583 1 465 . 1 . 1 99 99 LYS H H 1 8.806 0.002 . . . . . . A 253 LYS H . 30583 1 466 . 1 . 1 99 99 LYS C C 13 177.470 0 . . . . . . A 253 LYS C . 30583 1 467 . 1 . 1 99 99 LYS CA C 13 57.030 0 . . . . . . A 253 LYS CA . 30583 1 468 . 1 . 1 99 99 LYS CB C 13 33.040 0 . . . . . . A 253 LYS CB . 30583 1 469 . 1 . 1 99 99 LYS N N 15 125.446 0.024 . . . . . . A 253 LYS N . 30583 1 470 . 1 . 1 100 100 GLY H H 1 8.546 0.002 . . . . . . A 254 GLY H . 30583 1 471 . 1 . 1 100 100 GLY C C 13 173.930 0 . . . . . . A 254 GLY C . 30583 1 472 . 1 . 1 100 100 GLY CA C 13 45.100 0 . . . . . . A 254 GLY CA . 30583 1 473 . 1 . 1 100 100 GLY N N 15 111.386 0.049 . . . . . . A 254 GLY N . 30583 1 474 . 1 . 1 101 101 ALA H H 1 8.156 0.004 . . . . . . A 255 ALA H . 30583 1 475 . 1 . 1 101 101 ALA C C 13 177.950 0 . . . . . . A 255 ALA C . 30583 1 476 . 1 . 1 101 101 ALA CA C 13 52.680 0 . . . . . . A 255 ALA CA . 30583 1 477 . 1 . 1 101 101 ALA CB C 13 19.650 0 . . . . . . A 255 ALA CB . 30583 1 478 . 1 . 1 101 101 ALA N N 15 124.426 0.092 . . . . . . A 255 ALA N . 30583 1 479 . 1 . 1 102 102 GLU H H 1 8.516 0.002 . . . . . . A 256 GLU H . 30583 1 480 . 1 . 1 102 102 GLU C C 13 176.530 0 . . . . . . A 256 GLU C . 30583 1 481 . 1 . 1 102 102 GLU CA C 13 57.030 0 . . . . . . A 256 GLU CA . 30583 1 482 . 1 . 1 102 102 GLU CB C 13 29.870 0 . . . . . . A 256 GLU CB . 30583 1 483 . 1 . 1 102 102 GLU N N 15 120.766 0.057 . . . . . . A 256 GLU N . 30583 1 484 . 1 . 1 103 103 LYS H H 1 8.256 0.002 . . . . . . A 257 LYS H . 30583 1 485 . 1 . 1 103 103 LYS C C 13 176.310 0 . . . . . . A 257 LYS C . 30583 1 486 . 1 . 1 103 103 LYS CA C 13 56.280 0 . . . . . . A 257 LYS CA . 30583 1 487 . 1 . 1 103 103 LYS CB C 13 33.080 0 . . . . . . A 257 LYS CB . 30583 1 488 . 1 . 1 103 103 LYS N N 15 122.256 0.048 . . . . . . A 257 LYS N . 30583 1 489 . 1 . 1 104 104 GLU H H 1 8.396 0.004 . . . . . . A 258 GLU H . 30583 1 490 . 1 . 1 104 104 GLU C C 13 176.190 0 . . . . . . A 258 GLU C . 30583 1 491 . 1 . 1 104 104 GLU CA C 13 56.490 0 . . . . . . A 258 GLU CA . 30583 1 492 . 1 . 1 104 104 GLU CB C 13 30.730 0 . . . . . . A 258 GLU CB . 30583 1 493 . 1 . 1 104 104 GLU N N 15 123.166 0.09 . . . . . . A 258 GLU N . 30583 1 494 . 1 . 1 105 105 GLU H H 1 8.346 0.003 . . . . . . A 259 GLU H . 30583 1 495 . 1 . 1 105 105 GLU C C 13 175.280 0 . . . . . . A 259 GLU C . 30583 1 496 . 1 . 1 105 105 GLU CA C 13 56.170 0 . . . . . . A 259 GLU CA . 30583 1 497 . 1 . 1 105 105 GLU CB C 13 30.730 0 . . . . . . A 259 GLU CB . 30583 1 498 . 1 . 1 105 105 GLU N N 15 123.356 0.07 . . . . . . A 259 GLU N . 30583 1 499 . 1 . 1 106 106 LEU H H 1 7.876 0.001 . . . . . . A 260 LEU H . 30583 1 500 . 1 . 1 106 106 LEU C C 13 182.490 0 . . . . . . A 260 LEU C . 30583 1 501 . 1 . 1 106 106 LEU CA C 13 56.770 0 . . . . . . A 260 LEU CA . 30583 1 502 . 1 . 1 106 106 LEU CB C 13 43.640 0 . . . . . . A 260 LEU CB . 30583 1 503 . 1 . 1 106 106 LEU N N 15 129.966 0.035 . . . . . . A 260 LEU N . 30583 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30583 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 5 _Spectral_peak_list.Sample_label $sample_5 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; H N C Ca Cb 156 G 8.236 111.6962 172.49 44.82 - 157 C 7.946 116.8762 175.09 60.36 28.56 158 L 8.196 123.0562 175.1 51.59 44.02 160 A 9.036 119.8462 180.71 54.99 18.37 161 Y 7.146 117.7162 176.87 62.44 35.21 162 D 8.626 124.1762 179.97 58.23 40.65 163 A 7.636 122.4862 180.84 54.91 17.66 164 L 7.106 119.2362 178.5 58.01 41.95 165 A 8.616 122.6562 179 56.01 17.7 166 G 7.636 103.7562 176.72 47.25 - 167 Q 7.746 120.9662 178.79 58.96 28.73 168 F 9.126 121.5662 177.36 62.54 40.44 169 I 8.516 118.5662 177.59 61.58 37.58 170 E 7.536 119.2662 176.62 57.12 30.51 171 A 7.286 123.7962 177.93 52.72 18.89 172 S 8.376 113.2062 174.4 58.62 64.67 173 S 7.446 114.5862 174.37 56.31 66.68 174 R 9.016 125.3562 178.36 60.33 29.55 175 E 9.006 119.1762 179.69 60.37 28.77 176 A 7.946 123.8962 181.15 54.92 18.88 177 R 7.746 118.8062 178.59 61.4 30.78 178 Q 8.896 119.7062 178.78 59.43 28.5 179 A 7.776 123.0462 180.63 55.02 17.71 180 I 7.776 123.0262 177.51 64.93 38.51 181 L 8.376 123.2262 178.69 59.25 41.83 182 K 8.006 120.0562 178.56 59.33 31.95 183 Q 7.926 119.9862 180.66 59.32 28.59 184 G 8.716 108.8062 176.3 48.25 - 185 Q 8.946 125.9962 179.62 59.29 28.52 186 D 9.076 123.2062 178.9 57.1 39.7 187 G 7.916 105.7362 176.07 45.92 - 188 L 7.436 123.3062 178.9 58.08 42.72 189 S 7.686 111.5562 175.62 60.53 62.75 190 G 7.836 108.7662 174.21 45 - 191 V 7.366 122.8962 175.88 61.52 32.95 192 K 8.846 127.4562 178.6 57.09 32.98 193 E 8.856 123.7062 179.22 61.09 29.69 194 T 7.886 107.7262 174.93 64.06 68.87 195 D 7.746 119.5762 178.17 54.92 42.94 196 K 7.596 124.4862 178.42 61.49 32.82 197 K 8.336 117.9962 177.79 58.53 30.9 198 W 6.826 122.0162 178.55 58.18 29.75 199 A 7.956 123.1962 179.74 55.97 18.18 200 S 8.476 110.5262 176.59 62.52 - 201 Q 7.606 122.4162 179.08 60.28 27.65 202 Y 7.736 117.1062 178.43 63.65 38.68 203 L 7.376 116.4962 180.27 57.14 39.7 204 K 8.306 122.9962 179.52 59.25 32 205 I 7.896 121.4262 177.32 65.78 37.47 206 M 7.786 118.0762 177.86 60.36 33.95 207 G 7.886 104.3162 176.08 47.26 - 208 K 7.826 122.0562 179.37 58.12 30.86 209 I 8.326 122.2462 179.67 64.72 38.23 210 L 7.796 120.5462 178.44 58.21 41.41 211 D 7.806 117.6562 177.31 56.28 42.68 212 Q 8.896 117.1162 176.92 56.67 30.8 213 G 8.046 109.6262 174.75 45.05 - 214 E 8.516 116.4162 176.99 58.33 29.94 215 D 8.606 116.8962 176.77 54.83 40.65 216 F 7.786 120.6062 173.22 63.7 37.29 218 A 7.616 119.0862 181.08 55.19 18.41 219 S 7.996 116.7662 177.17 61.46 62.77 220 E 8.176 126.2062 178.31 57.96 29.84 221 L 8.386 122.0462 180 58.3 41.95 222 A 7.466 122.3362 179.72 54.96 17.72 223 R 7.856 120.2262 179.76 59.83 31.61 224 I 8.706 119.7562 177.89 64.85 37.53 225 S 8.206 115.9962 176.22 62.66 - 226 K 7.236 119.9462 178.76 58.21 32.03 227 L 7.526 120.4362 179.44 57.32 42.75 228 I 7.766 116.9262 175.96 63.91 38.53 229 E 7.346 119.7462 177.09 57.06 30.09 230 N 7.736 118.5262 175.11 53.6 39.61 231 K 8.346 121.3062 176.7 57.09 31.78 232 M 8.176 120.8862 175.41 55.3 34.41 233 S 8.416 116.6162 174.95 58.2 64.01 234 E 8.806 123.3462 178.88 59.14 29.69 235 G 8.716 108.4462 176.26 46.59 - 236 K 7.696 122.5062 178.25 57.29 32.1 237 K 8.116 121.8862 178.29 60.46 32.06 238 E 8.376 119.0662 179.12 59.82 29.46 239 E 7.696 119.9562 179.56 59.87 29.7 240 L 8.036 121.0662 179.03 58.21 41.75 241 Q 8.646 120.0462 178.48 58.64 28.63 242 R 7.946 119.5862 178.48 60.08 29.56 243 S 7.846 115.2362 176.51 63.61 - 244 L 8.146 123.4162 179.09 58.31 41.71 245 N 8.206 121.3662 178.18 56.02 37.39 246 I 7.966 124.0262 177.82 66.05 38.35 247 L 7.886 119.0762 180.41 59.09 42.84 248 T 7.986 114.0162 175.7 66.21 69.13 249 A 7.756 124.7362 178.15 54.06 18.78 250 F 7.796 114.8262 173.92 58.15 38.44 251 R 7.326 120.1462 175.6 55.96 31.51 252 K 8.566 125.1262 176.89 56.31 32.97 253 K 8.806 125.4462 177.47 57.03 33.04 254 G 8.546 111.3862 173.93 45.1 - 255 A 8.156 124.4262 177.95 52.68 19.65 256 E 8.516 120.7662 176.53 57.03 29.87 257 K 8.256 122.2562 176.31 56.28 33.08 258 E 8.396 123.1662 176.19 56.49 30.73 259 E 8.346 123.3562 175.28 56.17 30.73 260 L 7.876 129.9662 182.49 56.77 43.64 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N 2 . 31 ppm . . . 116.1182 . . 30583 1 2 . . H 1 HN 1 . 12 ppm . . . 4.667 . . 30583 1 stop_ save_