data_50680 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50680 _Entry.Title ; Red1 backbone chemical shift assignments for residues 288-322 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-22 _Entry.Accession_date 2020-12-22 _Entry.Last_release_date 2020-12-22 _Entry.Original_release_date 2020-12-22 _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 'The protein is N-terminally tagged with GB1 and harbors a C-terminal 6xHis tag' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Komal Soni . . . 0000-0002-7160-3189 50680 2 Irmgard Sinning . . . . 50680 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50680 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 305 50680 '15N chemical shifts' 106 50680 '1H chemical shifts' 105 50680 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 . . 2023-03-10 2020-12-22 update BMRB 'update entry citation' 50680 1 . . 2022-11-30 2020-12-22 original author 'original release' 50680 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50680 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36774373 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mechanistic insights into RNA surveillance by the canonical poly(A) polymerase Pla1 of the MTREC complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 772 _Citation.Page_last 772 _Citation.Year 2023 _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 Komal Soni K. . . . 50680 1 2 Anusree Sivadas A. . . . 50680 1 3 Attila Horvath A. . . . 50680 1 4 Nikolay Dobrev N. . . . 50680 1 5 Rippei Hayashi R. . . . 50680 1 6 Leo Kiss L. . . . 50680 1 7 Bernd Simon B. . . . 50680 1 8 Klemens Wild K. . . . 50680 1 9 Irmgard Sinning I. . . . 50680 1 10 Tamas Fischer T. . . . 50680 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50680 _Assembly.ID 1 _Assembly.Name GB1-TEV-Red1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12600 _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 GB1-TEV-Red1 1 $entity_1 . . yes native no no . . . 50680 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50680 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKQYKLILNGKTLKGETTTE AVDAATAEKVFKQYANDNGV DGEWTYDDATKTFTVTEGSG SGSENLYFQGAMGISLPLLK QDDWLSSSKPFGSSTPNVVI EFDSDDDGSHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 215,MET 216,LYS 217,GLN ...... 327,HIS 328,HIS 329,HIS ; _Entity.Polymer_author_seq_details ; The sequence contains GB1-tag and TEV protease cleavage site at the N-terminus followed by Red1 residues 288-322 and a C-terminal 6xHis-tag. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 215 MET . 50680 1 2 216 LYS . 50680 1 3 217 GLN . 50680 1 4 218 TYR . 50680 1 5 219 LYS . 50680 1 6 220 LEU . 50680 1 7 221 ILE . 50680 1 8 222 LEU . 50680 1 9 223 ASN . 50680 1 10 224 GLY . 50680 1 11 225 LYS . 50680 1 12 226 THR . 50680 1 13 227 LEU . 50680 1 14 228 LYS . 50680 1 15 229 GLY . 50680 1 16 230 GLU . 50680 1 17 231 THR . 50680 1 18 232 THR . 50680 1 19 233 THR . 50680 1 20 234 GLU . 50680 1 21 235 ALA . 50680 1 22 236 VAL . 50680 1 23 237 ASP . 50680 1 24 238 ALA . 50680 1 25 239 ALA . 50680 1 26 240 THR . 50680 1 27 241 ALA . 50680 1 28 242 GLU . 50680 1 29 243 LYS . 50680 1 30 244 VAL . 50680 1 31 245 PHE . 50680 1 32 246 LYS . 50680 1 33 247 GLN . 50680 1 34 248 TYR . 50680 1 35 249 ALA . 50680 1 36 250 ASN . 50680 1 37 251 ASP . 50680 1 38 252 ASN . 50680 1 39 253 GLY . 50680 1 40 254 VAL . 50680 1 41 255 ASP . 50680 1 42 256 GLY . 50680 1 43 257 GLU . 50680 1 44 258 TRP . 50680 1 45 259 THR . 50680 1 46 260 TYR . 50680 1 47 261 ASP . 50680 1 48 262 ASP . 50680 1 49 263 ALA . 50680 1 50 264 THR . 50680 1 51 265 LYS . 50680 1 52 266 THR . 50680 1 53 267 PHE . 50680 1 54 268 THR . 50680 1 55 269 VAL . 50680 1 56 270 THR . 50680 1 57 271 GLU . 50680 1 58 272 GLY . 50680 1 59 273 SER . 50680 1 60 274 GLY . 50680 1 61 275 SER . 50680 1 62 276 GLY . 50680 1 63 277 SER . 50680 1 64 278 GLU . 50680 1 65 279 ASN . 50680 1 66 280 LEU . 50680 1 67 281 TYR . 50680 1 68 282 PHE . 50680 1 69 283 GLN . 50680 1 70 284 GLY . 50680 1 71 285 ALA . 50680 1 72 286 MET . 50680 1 73 287 GLY . 50680 1 74 288 ILE . 50680 1 75 289 SER . 50680 1 76 290 LEU . 50680 1 77 291 PRO . 50680 1 78 292 LEU . 50680 1 79 293 LEU . 50680 1 80 294 LYS . 50680 1 81 295 GLN . 50680 1 82 296 ASP . 50680 1 83 297 ASP . 50680 1 84 298 TRP . 50680 1 85 299 LEU . 50680 1 86 300 SER . 50680 1 87 301 SER . 50680 1 88 302 SER . 50680 1 89 303 LYS . 50680 1 90 304 PRO . 50680 1 91 305 PHE . 50680 1 92 306 GLY . 50680 1 93 307 SER . 50680 1 94 308 SER . 50680 1 95 309 THR . 50680 1 96 310 PRO . 50680 1 97 311 ASN . 50680 1 98 312 VAL . 50680 1 99 313 VAL . 50680 1 100 314 ILE . 50680 1 101 315 GLU . 50680 1 102 316 PHE . 50680 1 103 317 ASP . 50680 1 104 318 SER . 50680 1 105 319 ASP . 50680 1 106 320 ASP . 50680 1 107 321 ASP . 50680 1 108 322 GLY . 50680 1 109 323 SER . 50680 1 110 324 HIS . 50680 1 111 325 HIS . 50680 1 112 326 HIS . 50680 1 113 327 HIS . 50680 1 114 328 HIS . 50680 1 115 329 HIS . 50680 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 50680 1 . LYS 2 2 50680 1 . GLN 3 3 50680 1 . TYR 4 4 50680 1 . LYS 5 5 50680 1 . LEU 6 6 50680 1 . ILE 7 7 50680 1 . LEU 8 8 50680 1 . ASN 9 9 50680 1 . GLY 10 10 50680 1 . LYS 11 11 50680 1 . THR 12 12 50680 1 . LEU 13 13 50680 1 . LYS 14 14 50680 1 . GLY 15 15 50680 1 . GLU 16 16 50680 1 . THR 17 17 50680 1 . THR 18 18 50680 1 . THR 19 19 50680 1 . GLU 20 20 50680 1 . ALA 21 21 50680 1 . VAL 22 22 50680 1 . ASP 23 23 50680 1 . ALA 24 24 50680 1 . ALA 25 25 50680 1 . THR 26 26 50680 1 . ALA 27 27 50680 1 . GLU 28 28 50680 1 . LYS 29 29 50680 1 . VAL 30 30 50680 1 . PHE 31 31 50680 1 . LYS 32 32 50680 1 . GLN 33 33 50680 1 . TYR 34 34 50680 1 . ALA 35 35 50680 1 . ASN 36 36 50680 1 . ASP 37 37 50680 1 . ASN 38 38 50680 1 . GLY 39 39 50680 1 . VAL 40 40 50680 1 . ASP 41 41 50680 1 . GLY 42 42 50680 1 . GLU 43 43 50680 1 . TRP 44 44 50680 1 . THR 45 45 50680 1 . TYR 46 46 50680 1 . ASP 47 47 50680 1 . ASP 48 48 50680 1 . ALA 49 49 50680 1 . THR 50 50 50680 1 . LYS 51 51 50680 1 . THR 52 52 50680 1 . PHE 53 53 50680 1 . THR 54 54 50680 1 . VAL 55 55 50680 1 . THR 56 56 50680 1 . GLU 57 57 50680 1 . GLY 58 58 50680 1 . SER 59 59 50680 1 . GLY 60 60 50680 1 . SER 61 61 50680 1 . GLY 62 62 50680 1 . SER 63 63 50680 1 . GLU 64 64 50680 1 . ASN 65 65 50680 1 . LEU 66 66 50680 1 . TYR 67 67 50680 1 . PHE 68 68 50680 1 . GLN 69 69 50680 1 . GLY 70 70 50680 1 . ALA 71 71 50680 1 . MET 72 72 50680 1 . GLY 73 73 50680 1 . ILE 74 74 50680 1 . SER 75 75 50680 1 . LEU 76 76 50680 1 . PRO 77 77 50680 1 . LEU 78 78 50680 1 . LEU 79 79 50680 1 . LYS 80 80 50680 1 . GLN 81 81 50680 1 . ASP 82 82 50680 1 . ASP 83 83 50680 1 . TRP 84 84 50680 1 . LEU 85 85 50680 1 . SER 86 86 50680 1 . SER 87 87 50680 1 . SER 88 88 50680 1 . LYS 89 89 50680 1 . PRO 90 90 50680 1 . PHE 91 91 50680 1 . GLY 92 92 50680 1 . SER 93 93 50680 1 . SER 94 94 50680 1 . THR 95 95 50680 1 . PRO 96 96 50680 1 . ASN 97 97 50680 1 . VAL 98 98 50680 1 . VAL 99 99 50680 1 . ILE 100 100 50680 1 . GLU 101 101 50680 1 . PHE 102 102 50680 1 . ASP 103 103 50680 1 . SER 104 104 50680 1 . ASP 105 105 50680 1 . ASP 106 106 50680 1 . ASP 107 107 50680 1 . GLY 108 108 50680 1 . SER 109 109 50680 1 . HIS 110 110 50680 1 . HIS 111 111 50680 1 . HIS 112 112 50680 1 . HIS 113 113 50680 1 . HIS 114 114 50680 1 . HIS 115 115 50680 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50680 _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 . 1893 organism . 'Schizosaccharomyces pombe' 'fission yeast' . . Eukaryota Fungi Schizosaccharomyces pombe . . . . . . . . . . . SPAC1006.03c . 50680 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50680 _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' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pet21d . . ; Vector modified to contain GB1-tag and TEV protease cleavage site at the N-terminus and 6x-His tag at the C-terminus of Redi residues 288 to 322 ; 50680 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50680 _Sample.ID 1 _Sample.Name 'Red1 residues 288-322' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 GB1-TEV-Red1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50680 1 2 'Sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50680 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50680 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50680 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard NMR conditions' _Sample_condition_list.Details '20 mM Sodium phosphate pH 6.5, 100 mM NaCl' 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' 100 . mM 50680 1 pH 6.5 . pH 50680 1 temperature 293 . K 50680 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50680 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50680 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50680 _Software.ID 2 _Software.Type . _Software.Name ANALYSIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50680 2 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 50680 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details '700 MHz spectrometer equipped with room temperature triple resonance probes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50680 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50680 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50680 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50680 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50680 1 5 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50680 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 50680 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name complete-GB1-Tev-Red1.str _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.698 internal indirect . . . . . . 50680 1 H 1 water protons . . . . ppm 4.698 internal direct 1 . . . . . 50680 1 N 15 water protons . . . . ppm 4.698 internal indirect . . . . . . 50680 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 50680 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name complete-GB1-Tev-Red1 _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 . _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 HNCACB' . . . 50680 1 3 '3D HNCO' . . . 50680 1 4 '3D HNCA' . . . 50680 1 5 '3D HN(CO)CACB' . . . 50680 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50680 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLN H H 1 7.936 0.004 . . . . . . . 217 Q H . 50680 1 2 . 1 . 1 3 3 GLN C C 13 170.905 0.000 . . . . . . . 217 Q C . 50680 1 3 . 1 . 1 3 3 GLN CA C 13 55.273 0.000 . . . . . . . 217 Q CA . 50680 1 4 . 1 . 1 3 3 GLN CB C 13 30.905 0.000 . . . . . . . 217 Q CB . 50680 1 5 . 1 . 1 3 3 GLN N N 15 119.150 0.053 . . . . . . . 217 Q N . 50680 1 6 . 1 . 1 4 4 TYR H H 1 9.050 0.003 . . . . . . . 218 Y H . 50680 1 7 . 1 . 1 4 4 TYR C C 13 172.279 0.000 . . . . . . . 218 Y C . 50680 1 8 . 1 . 1 4 4 TYR CA C 13 57.233 0.000 . . . . . . . 218 Y CA . 50680 1 9 . 1 . 1 4 4 TYR CB C 13 43.497 0.000 . . . . . . . 218 Y CB . 50680 1 10 . 1 . 1 4 4 TYR N N 15 124.397 0.026 . . . . . . . 218 Y N . 50680 1 11 . 1 . 1 5 5 LYS H H 1 9.025 0.004 . . . . . . . 219 K H . 50680 1 12 . 1 . 1 5 5 LYS C C 13 172.001 0.000 . . . . . . . 219 K C . 50680 1 13 . 1 . 1 5 5 LYS CA C 13 55.249 0.000 . . . . . . . 219 K CA . 50680 1 14 . 1 . 1 5 5 LYS CB C 13 36.005 0.000 . . . . . . . 219 K CB . 50680 1 15 . 1 . 1 5 5 LYS N N 15 122.540 0.023 . . . . . . . 219 K N . 50680 1 16 . 1 . 1 6 6 LEU H H 1 8.516 0.004 . . . . . . . 220 L H . 50680 1 17 . 1 . 1 6 6 LEU C C 13 170.031 0.000 . . . . . . . 220 L C . 50680 1 18 . 1 . 1 6 6 LEU CA C 13 52.752 0.000 . . . . . . . 220 L CA . 50680 1 19 . 1 . 1 6 6 LEU CB C 13 42.615 0.000 . . . . . . . 220 L CB . 50680 1 20 . 1 . 1 6 6 LEU N N 15 126.487 0.011 . . . . . . . 220 L N . 50680 1 21 . 1 . 1 7 7 ILE H H 1 8.970 0.003 . . . . . . . 221 I H . 50680 1 22 . 1 . 1 7 7 ILE C C 13 171.864 0.000 . . . . . . . 221 I C . 50680 1 23 . 1 . 1 7 7 ILE CA C 13 60.223 0.000 . . . . . . . 221 I CA . 50680 1 24 . 1 . 1 7 7 ILE CB C 13 38.246 0.000 . . . . . . . 221 I CB . 50680 1 25 . 1 . 1 7 7 ILE N N 15 126.237 0.010 . . . . . . . 221 I N . 50680 1 26 . 1 . 1 8 8 LEU H H 1 8.616 0.003 . . . . . . . 222 L H . 50680 1 27 . 1 . 1 8 8 LEU C C 13 171.988 0.000 . . . . . . . 222 L C . 50680 1 28 . 1 . 1 8 8 LEU CA C 13 54.497 0.000 . . . . . . . 222 L CA . 50680 1 29 . 1 . 1 8 8 LEU CB C 13 42.282 0.000 . . . . . . . 222 L CB . 50680 1 30 . 1 . 1 8 8 LEU N N 15 125.735 0.032 . . . . . . . 222 L N . 50680 1 31 . 1 . 1 9 9 ASN H H 1 8.729 0.003 . . . . . . . 223 N H . 50680 1 32 . 1 . 1 9 9 ASN C C 13 172.152 0.000 . . . . . . . 223 N C . 50680 1 33 . 1 . 1 9 9 ASN CA C 13 51.171 0.000 . . . . . . . 223 N CA . 50680 1 34 . 1 . 1 9 9 ASN CB C 13 38.192 0.000 . . . . . . . 223 N CB . 50680 1 35 . 1 . 1 9 9 ASN N N 15 125.396 0.076 . . . . . . . 223 N N . 50680 1 36 . 1 . 1 10 10 GLY H H 1 7.821 0.001 . . . . . . . 224 G H . 50680 1 37 . 1 . 1 10 10 GLY C C 13 172.716 0.000 . . . . . . . 224 G C . 50680 1 38 . 1 . 1 10 10 GLY CA C 13 44.860 0.000 . . . . . . . 224 G CA . 50680 1 39 . 1 . 1 10 10 GLY N N 15 109.914 0.008 . . . . . . . 224 G N . 50680 1 40 . 1 . 1 11 11 LYS H H 1 9.152 0.004 . . . . . . . 225 K H . 50680 1 41 . 1 . 1 11 11 LYS C C 13 170.608 0.000 . . . . . . . 225 K C . 50680 1 42 . 1 . 1 11 11 LYS CA C 13 59.268 0.000 . . . . . . . 225 K CA . 50680 1 43 . 1 . 1 11 11 LYS CB C 13 32.511 0.000 . . . . . . . 225 K CB . 50680 1 44 . 1 . 1 11 11 LYS N N 15 121.271 0.098 . . . . . . . 225 K N . 50680 1 45 . 1 . 1 12 12 THR H H 1 8.725 0.002 . . . . . . . 226 T H . 50680 1 46 . 1 . 1 12 12 THR C C 13 176.029 0.000 . . . . . . . 226 T C . 50680 1 47 . 1 . 1 12 12 THR CA C 13 62.065 0.000 . . . . . . . 226 T CA . 50680 1 48 . 1 . 1 12 12 THR CB C 13 69.616 0.000 . . . . . . . 226 T CB . 50680 1 49 . 1 . 1 12 12 THR N N 15 108.792 0.040 . . . . . . . 226 T N . 50680 1 50 . 1 . 1 13 13 LEU H H 1 7.225 0.006 . . . . . . . 227 L H . 50680 1 51 . 1 . 1 13 13 LEU C C 13 171.014 0.000 . . . . . . . 227 L C . 50680 1 52 . 1 . 1 13 13 LEU CA C 13 55.070 0.000 . . . . . . . 227 L CA . 50680 1 53 . 1 . 1 13 13 LEU CB C 13 43.521 0.000 . . . . . . . 227 L CB . 50680 1 54 . 1 . 1 13 13 LEU N N 15 124.818 0.146 . . . . . . . 227 L N . 50680 1 55 . 1 . 1 14 14 LYS H H 1 8.004 0.005 . . . . . . . 228 K H . 50680 1 56 . 1 . 1 14 14 LYS C C 13 170.595 0.000 . . . . . . . 228 K C . 50680 1 57 . 1 . 1 14 14 LYS CA C 13 53.910 0.000 . . . . . . . 228 K CA . 50680 1 58 . 1 . 1 14 14 LYS CB C 13 34.886 0.000 . . . . . . . 228 K CB . 50680 1 59 . 1 . 1 14 14 LYS N N 15 123.727 0.002 . . . . . . . 228 K N . 50680 1 60 . 1 . 1 15 15 GLY H H 1 8.306 0.003 . . . . . . . 229 G H . 50680 1 61 . 1 . 1 15 15 GLY C C 13 173.627 0.000 . . . . . . . 229 G C . 50680 1 62 . 1 . 1 15 15 GLY CA C 13 45.208 0.000 . . . . . . . 229 G CA . 50680 1 63 . 1 . 1 15 15 GLY N N 15 109.442 0.002 . . . . . . . 229 G N . 50680 1 64 . 1 . 1 16 16 GLU H H 1 8.298 0.003 . . . . . . . 230 E H . 50680 1 65 . 1 . 1 16 16 GLU C C 13 168.589 0.000 . . . . . . . 230 E C . 50680 1 66 . 1 . 1 16 16 GLU CA C 13 54.576 0.000 . . . . . . . 230 E CA . 50680 1 67 . 1 . 1 16 16 GLU CB C 13 33.965 0.000 . . . . . . . 230 E CB . 50680 1 68 . 1 . 1 16 16 GLU N N 15 118.559 0.015 . . . . . . . 230 E N . 50680 1 69 . 1 . 1 17 17 THR H H 1 8.651 0.008 . . . . . . . 231 T H . 50680 1 70 . 1 . 1 17 17 THR C C 13 172.502 0.000 . . . . . . . 231 T C . 50680 1 71 . 1 . 1 17 17 THR CA C 13 60.726 0.000 . . . . . . . 231 T CA . 50680 1 72 . 1 . 1 17 17 THR CB C 13 69.525 0.000 . . . . . . . 231 T CB . 50680 1 73 . 1 . 1 17 17 THR N N 15 116.047 0.047 . . . . . . . 231 T N . 50680 1 74 . 1 . 1 18 18 THR H H 1 7.976 0.004 . . . . . . . 232 T H . 50680 1 75 . 1 . 1 18 18 THR C C 13 169.211 0.000 . . . . . . . 232 T C . 50680 1 76 . 1 . 1 18 18 THR CA C 13 59.952 0.000 . . . . . . . 232 T CA . 50680 1 77 . 1 . 1 18 18 THR CB C 13 73.316 0.000 . . . . . . . 232 T CB . 50680 1 78 . 1 . 1 18 18 THR N N 15 112.071 0.038 . . . . . . . 232 T N . 50680 1 79 . 1 . 1 19 19 THR H H 1 8.875 0.001 . . . . . . . 233 T H . 50680 1 80 . 1 . 1 19 19 THR C C 13 171.309 0.000 . . . . . . . 233 T C . 50680 1 81 . 1 . 1 19 19 THR CA C 13 62.810 0.000 . . . . . . . 233 T CA . 50680 1 82 . 1 . 1 19 19 THR CB C 13 69.971 0.000 . . . . . . . 233 T CB . 50680 1 83 . 1 . 1 19 19 THR N N 15 114.773 0.022 . . . . . . . 233 T N . 50680 1 84 . 1 . 1 20 20 GLU H H 1 7.934 0.002 . . . . . . . 234 E H . 50680 1 85 . 1 . 1 20 20 GLU C C 13 168.534 0.000 . . . . . . . 234 E C . 50680 1 86 . 1 . 1 20 20 GLU CA C 13 55.052 0.000 . . . . . . . 234 E CA . 50680 1 87 . 1 . 1 20 20 GLU CB C 13 31.341 0.000 . . . . . . . 234 E CB . 50680 1 88 . 1 . 1 20 20 GLU N N 15 124.370 0.028 . . . . . . . 234 E N . 50680 1 89 . 1 . 1 21 21 ALA H H 1 9.105 0.000 . . . . . . . 235 A H . 50680 1 90 . 1 . 1 21 21 ALA C C 13 173.309 0.000 . . . . . . . 235 A C . 50680 1 91 . 1 . 1 21 21 ALA CA C 13 51.288 0.000 . . . . . . . 235 A CA . 50680 1 92 . 1 . 1 21 21 ALA CB C 13 23.669 0.000 . . . . . . . 235 A CB . 50680 1 93 . 1 . 1 21 21 ALA N N 15 124.603 0.004 . . . . . . . 235 A N . 50680 1 94 . 1 . 1 22 22 VAL H H 1 8.621 0.002 . . . . . . . 236 V H . 50680 1 95 . 1 . 1 22 22 VAL C C 13 174.865 0.000 . . . . . . . 236 V C . 50680 1 96 . 1 . 1 22 22 VAL CA C 13 64.258 0.000 . . . . . . . 236 V CA . 50680 1 97 . 1 . 1 22 22 VAL CB C 13 32.189 0.000 . . . . . . . 236 V CB . 50680 1 98 . 1 . 1 22 22 VAL N N 15 115.772 0.032 . . . . . . . 236 V N . 50680 1 99 . 1 . 1 23 23 ASP H H 1 7.218 0.003 . . . . . . . 237 D H . 50680 1 100 . 1 . 1 23 23 ASP C C 13 172.106 0.000 . . . . . . . 237 D C . 50680 1 101 . 1 . 1 23 23 ASP CA C 13 52.501 0.000 . . . . . . . 237 D CA . 50680 1 102 . 1 . 1 23 23 ASP CB C 13 41.953 0.000 . . . . . . . 237 D CB . 50680 1 103 . 1 . 1 23 23 ASP N N 15 115.020 0.007 . . . . . . . 237 D N . 50680 1 104 . 1 . 1 24 24 ALA H H 1 8.179 0.005 . . . . . . . 238 A H . 50680 1 105 . 1 . 1 24 24 ALA C C 13 171.869 0.000 . . . . . . . 238 A C . 50680 1 106 . 1 . 1 24 24 ALA CA C 13 54.790 0.000 . . . . . . . 238 A CA . 50680 1 107 . 1 . 1 24 24 ALA CB C 13 17.504 0.000 . . . . . . . 238 A CB . 50680 1 108 . 1 . 1 24 24 ALA N N 15 121.149 0.057 . . . . . . . 238 A N . 50680 1 109 . 1 . 1 25 25 ALA H H 1 7.942 0.003 . . . . . . . 239 A H . 50680 1 110 . 1 . 1 25 25 ALA C C 13 176.392 0.000 . . . . . . . 239 A C . 50680 1 111 . 1 . 1 25 25 ALA CA C 13 54.983 0.000 . . . . . . . 239 A CA . 50680 1 112 . 1 . 1 25 25 ALA CB C 13 17.990 0.000 . . . . . . . 239 A CB . 50680 1 113 . 1 . 1 25 25 ALA N N 15 120.373 0.004 . . . . . . . 239 A N . 50680 1 114 . 1 . 1 26 26 THR H H 1 8.174 0.001 . . . . . . . 240 T H . 50680 1 115 . 1 . 1 26 26 THR C C 13 178.175 0.000 . . . . . . . 240 T C . 50680 1 116 . 1 . 1 26 26 THR CA C 13 66.879 0.000 . . . . . . . 240 T CA . 50680 1 117 . 1 . 1 26 26 THR CB C 13 67.909 0.000 . . . . . . . 240 T CB . 50680 1 118 . 1 . 1 26 26 THR N N 15 116.279 0.002 . . . . . . . 240 T N . 50680 1 119 . 1 . 1 27 27 ALA H H 1 7.031 0.004 . . . . . . . 241 A H . 50680 1 120 . 1 . 1 27 27 ALA C C 13 173.413 0.000 . . . . . . . 241 A C . 50680 1 121 . 1 . 1 27 27 ALA CA C 13 54.954 0.000 . . . . . . . 241 A CA . 50680 1 122 . 1 . 1 27 27 ALA CB C 13 17.414 0.000 . . . . . . . 241 A CB . 50680 1 123 . 1 . 1 27 27 ALA N N 15 123.911 0.008 . . . . . . . 241 A N . 50680 1 124 . 1 . 1 28 28 GLU H H 1 8.224 0.000 . . . . . . . 242 E H . 50680 1 125 . 1 . 1 28 28 GLU C C 13 174.400 0.000 . . . . . . . 242 E C . 50680 1 126 . 1 . 1 28 28 GLU CA C 13 59.712 0.000 . . . . . . . 242 E CA . 50680 1 127 . 1 . 1 28 28 GLU CB C 13 29.167 0.000 . . . . . . . 242 E CB . 50680 1 128 . 1 . 1 28 28 GLU N N 15 116.643 0.020 . . . . . . . 242 E N . 50680 1 129 . 1 . 1 29 29 LYS H H 1 6.812 0.002 . . . . . . . 243 K H . 50680 1 130 . 1 . 1 29 29 LYS C C 13 174.576 0.000 . . . . . . . 243 K C . 50680 1 131 . 1 . 1 29 29 LYS CA C 13 59.816 0.000 . . . . . . . 243 K CA . 50680 1 132 . 1 . 1 29 29 LYS CB C 13 32.248 0.000 . . . . . . . 243 K CB . 50680 1 133 . 1 . 1 29 29 LYS N N 15 116.619 0.014 . . . . . . . 243 K N . 50680 1 134 . 1 . 1 30 30 VAL H H 1 7.192 0.001 . . . . . . . 244 V H . 50680 1 135 . 1 . 1 30 30 VAL C C 13 177.284 0.000 . . . . . . . 244 V C . 50680 1 136 . 1 . 1 30 30 VAL CA C 13 66.214 0.000 . . . . . . . 244 V CA . 50680 1 137 . 1 . 1 30 30 VAL CB C 13 31.613 0.000 . . . . . . . 244 V CB . 50680 1 138 . 1 . 1 30 30 VAL N N 15 120.718 0.003 . . . . . . . 244 V N . 50680 1 139 . 1 . 1 31 31 PHE H H 1 8.361 0.002 . . . . . . . 245 F H . 50680 1 140 . 1 . 1 31 31 PHE C C 13 177.081 0.000 . . . . . . . 245 F C . 50680 1 141 . 1 . 1 31 31 PHE CA C 13 56.688 0.000 . . . . . . . 245 F CA . 50680 1 142 . 1 . 1 31 31 PHE CB C 13 37.357 0.000 . . . . . . . 245 F CB . 50680 1 143 . 1 . 1 31 31 PHE N N 15 120.471 0.035 . . . . . . . 245 F N . 50680 1 144 . 1 . 1 32 32 LYS H H 1 8.997 0.003 . . . . . . . 246 K H . 50680 1 145 . 1 . 1 32 32 LYS C C 13 175.570 0.000 . . . . . . . 246 K C . 50680 1 146 . 1 . 1 32 32 LYS CA C 13 59.900 0.000 . . . . . . . 246 K CA . 50680 1 147 . 1 . 1 32 32 LYS CB C 13 31.613 0.000 . . . . . . . 246 K CB . 50680 1 148 . 1 . 1 32 32 LYS N N 15 122.779 0.009 . . . . . . . 246 K N . 50680 1 149 . 1 . 1 33 33 GLN H H 1 7.348 0.003 . . . . . . . 247 Q H . 50680 1 150 . 1 . 1 33 33 GLN C C 13 176.807 0.000 . . . . . . . 247 Q C . 50680 1 151 . 1 . 1 33 33 GLN CA C 13 58.603 0.000 . . . . . . . 247 Q CA . 50680 1 152 . 1 . 1 33 33 GLN CB C 13 28.155 0.000 . . . . . . . 247 Q CB . 50680 1 153 . 1 . 1 33 33 GLN N N 15 119.610 0.029 . . . . . . . 247 Q N . 50680 1 154 . 1 . 1 34 34 TYR H H 1 8.114 0.003 . . . . . . . 248 Y H . 50680 1 155 . 1 . 1 34 34 TYR C C 13 174.293 0.000 . . . . . . . 248 Y C . 50680 1 156 . 1 . 1 34 34 TYR CA C 13 61.876 0.000 . . . . . . . 248 Y CA . 50680 1 157 . 1 . 1 34 34 TYR CB C 13 38.530 0.000 . . . . . . . 248 Y CB . 50680 1 158 . 1 . 1 34 34 TYR N N 15 120.912 0.000 . . . . . . . 248 Y N . 50680 1 159 . 1 . 1 35 35 ALA H H 1 9.069 0.000 . . . . . . . 249 A H . 50680 1 160 . 1 . 1 35 35 ALA C C 13 176.276 0.000 . . . . . . . 249 A C . 50680 1 161 . 1 . 1 35 35 ALA CA C 13 56.465 0.000 . . . . . . . 249 A CA . 50680 1 162 . 1 . 1 35 35 ALA CB C 13 17.851 0.000 . . . . . . . 249 A CB . 50680 1 163 . 1 . 1 35 35 ALA N N 15 122.553 0.047 . . . . . . . 249 A N . 50680 1 164 . 1 . 1 36 36 ASN H H 1 8.157 0.003 . . . . . . . 250 N H . 50680 1 165 . 1 . 1 36 36 ASN C C 13 176.596 0.000 . . . . . . . 250 N C . 50680 1 166 . 1 . 1 36 36 ASN CA C 13 56.976 0.000 . . . . . . . 250 N CA . 50680 1 167 . 1 . 1 36 36 ASN CB C 13 38.991 0.000 . . . . . . . 250 N CB . 50680 1 168 . 1 . 1 36 36 ASN N N 15 117.617 0.018 . . . . . . . 250 N N . 50680 1 169 . 1 . 1 37 37 ASP H H 1 8.828 0.003 . . . . . . . 251 D H . 50680 1 170 . 1 . 1 37 37 ASP C C 13 176.624 0.000 . . . . . . . 251 D C . 50680 1 171 . 1 . 1 37 37 ASP CA C 13 57.039 0.000 . . . . . . . 251 D CA . 50680 1 172 . 1 . 1 37 37 ASP CB C 13 40.052 0.000 . . . . . . . 251 D CB . 50680 1 173 . 1 . 1 37 37 ASP N N 15 121.466 0.001 . . . . . . . 251 D N . 50680 1 174 . 1 . 1 38 38 ASN H H 1 7.264 0.000 . . . . . . . 252 N H . 50680 1 175 . 1 . 1 38 38 ASN C C 13 174.387 0.000 . . . . . . . 252 N C . 50680 1 176 . 1 . 1 38 38 ASN CA C 13 53.604 0.000 . . . . . . . 252 N CA . 50680 1 177 . 1 . 1 38 38 ASN CB C 13 40.052 0.000 . . . . . . . 252 N CB . 50680 1 178 . 1 . 1 38 38 ASN N N 15 115.313 0.003 . . . . . . . 252 N N . 50680 1 179 . 1 . 1 39 39 GLY H H 1 7.682 0.003 . . . . . . . 253 G H . 50680 1 180 . 1 . 1 39 39 GLY C C 13 171.181 0.000 . . . . . . . 253 G C . 50680 1 181 . 1 . 1 39 39 GLY CA C 13 46.984 0.000 . . . . . . . 253 G CA . 50680 1 182 . 1 . 1 39 39 GLY N N 15 108.171 0.029 . . . . . . . 253 G N . 50680 1 183 . 1 . 1 40 40 VAL H H 1 8.012 0.007 . . . . . . . 254 V H . 50680 1 184 . 1 . 1 40 40 VAL C C 13 171.420 0.000 . . . . . . . 254 V C . 50680 1 185 . 1 . 1 40 40 VAL CA C 13 61.992 0.000 . . . . . . . 254 V CA . 50680 1 186 . 1 . 1 40 40 VAL CB C 13 33.249 0.000 . . . . . . . 254 V CB . 50680 1 187 . 1 . 1 40 40 VAL N N 15 120.792 0.000 . . . . . . . 254 V N . 50680 1 188 . 1 . 1 41 41 ASP H H 1 8.370 0.002 . . . . . . . 255 D H . 50680 1 189 . 1 . 1 41 41 ASP C C 13 170.940 0.000 . . . . . . . 255 D C . 50680 1 190 . 1 . 1 41 41 ASP CA C 13 52.430 0.000 . . . . . . . 255 D CA . 50680 1 191 . 1 . 1 41 41 ASP CB C 13 43.229 0.000 . . . . . . . 255 D CB . 50680 1 192 . 1 . 1 41 41 ASP N N 15 127.397 0.027 . . . . . . . 255 D N . 50680 1 193 . 1 . 1 42 42 GLY H H 1 7.859 0.001 . . . . . . . 256 G H . 50680 1 194 . 1 . 1 42 42 GLY C C 13 171.887 0.000 . . . . . . . 256 G C . 50680 1 195 . 1 . 1 42 42 GLY CA C 13 45.526 0.000 . . . . . . . 256 G CA . 50680 1 196 . 1 . 1 42 42 GLY N N 15 107.523 0.077 . . . . . . . 256 G N . 50680 1 197 . 1 . 1 43 43 GLU H H 1 7.904 0.002 . . . . . . . 257 E H . 50680 1 198 . 1 . 1 43 43 GLU C C 13 169.036 0.000 . . . . . . . 257 E C . 50680 1 199 . 1 . 1 43 43 GLU CA C 13 55.555 0.000 . . . . . . . 257 E CA . 50680 1 200 . 1 . 1 43 43 GLU CB C 13 31.512 0.000 . . . . . . . 257 E CB . 50680 1 201 . 1 . 1 43 43 GLU N N 15 120.546 0.005 . . . . . . . 257 E N . 50680 1 202 . 1 . 1 44 44 TRP H H 1 9.226 0.001 . . . . . . . 258 W H . 50680 1 203 . 1 . 1 44 44 TRP C C 13 174.198 0.000 . . . . . . . 258 W C . 50680 1 204 . 1 . 1 44 44 TRP CA C 13 57.980 0.000 . . . . . . . 258 W CA . 50680 1 205 . 1 . 1 44 44 TRP CB C 13 30.457 0.000 . . . . . . . 258 W CB . 50680 1 206 . 1 . 1 44 44 TRP N N 15 128.239 0.012 . . . . . . . 258 W N . 50680 1 207 . 1 . 1 45 45 THR H H 1 9.147 0.002 . . . . . . . 259 T H . 50680 1 208 . 1 . 1 45 45 THR C C 13 174.296 0.000 . . . . . . . 259 T C . 50680 1 209 . 1 . 1 45 45 THR CA C 13 60.601 0.000 . . . . . . . 259 T CA . 50680 1 210 . 1 . 1 45 45 THR CB C 13 72.373 0.000 . . . . . . . 259 T CB . 50680 1 211 . 1 . 1 45 45 THR N N 15 114.364 0.008 . . . . . . . 259 T N . 50680 1 212 . 1 . 1 46 46 TYR H H 1 8.488 0.002 . . . . . . . 260 Y H . 50680 1 213 . 1 . 1 46 46 TYR C C 13 169.989 0.000 . . . . . . . 260 Y C . 50680 1 214 . 1 . 1 46 46 TYR CA C 13 56.918 0.000 . . . . . . . 260 Y CA . 50680 1 215 . 1 . 1 46 46 TYR CB C 13 41.583 0.000 . . . . . . . 260 Y CB . 50680 1 216 . 1 . 1 46 46 TYR N N 15 120.450 0.005 . . . . . . . 260 Y N . 50680 1 217 . 1 . 1 47 47 ASP H H 1 7.501 0.002 . . . . . . . 261 D H . 50680 1 218 . 1 . 1 47 47 ASP C C 13 170.453 0.000 . . . . . . . 261 D C . 50680 1 219 . 1 . 1 47 47 ASP CA C 13 51.834 0.000 . . . . . . . 261 D CA . 50680 1 220 . 1 . 1 47 47 ASP CB C 13 42.980 0.000 . . . . . . . 261 D CB . 50680 1 221 . 1 . 1 47 47 ASP N N 15 128.437 0.035 . . . . . . . 261 D N . 50680 1 222 . 1 . 1 48 48 ASP H H 1 8.461 0.001 . . . . . . . 262 D H . 50680 1 223 . 1 . 1 48 48 ASP C C 13 171.792 0.000 . . . . . . . 262 D C . 50680 1 224 . 1 . 1 48 48 ASP CA C 13 56.457 0.000 . . . . . . . 262 D CA . 50680 1 225 . 1 . 1 48 48 ASP CB C 13 42.097 0.000 . . . . . . . 262 D CB . 50680 1 226 . 1 . 1 48 48 ASP N N 15 124.796 0.080 . . . . . . . 262 D N . 50680 1 227 . 1 . 1 49 49 ALA H H 1 8.233 0.002 . . . . . . . 263 A H . 50680 1 228 . 1 . 1 49 49 ALA C C 13 175.403 0.000 . . . . . . . 263 A C . 50680 1 229 . 1 . 1 49 49 ALA CA C 13 55.130 0.000 . . . . . . . 263 A CA . 50680 1 230 . 1 . 1 49 49 ALA CB C 13 18.339 0.000 . . . . . . . 263 A CB . 50680 1 231 . 1 . 1 49 49 ALA N N 15 120.011 0.011 . . . . . . . 263 A N . 50680 1 232 . 1 . 1 50 50 THR H H 1 6.893 0.005 . . . . . . . 264 T H . 50680 1 233 . 1 . 1 50 50 THR C C 13 177.127 0.000 . . . . . . . 264 T C . 50680 1 234 . 1 . 1 50 50 THR CA C 13 60.530 0.000 . . . . . . . 264 T CA . 50680 1 235 . 1 . 1 50 50 THR CB C 13 70.278 0.000 . . . . . . . 264 T CB . 50680 1 236 . 1 . 1 50 50 THR N N 15 131.422 0.022 . . . . . . . 264 T N . 50680 1 237 . 1 . 1 51 51 LYS H H 1 7.760 0.000 . . . . . . . 265 K H . 50680 1 238 . 1 . 1 51 51 LYS C C 13 172.481 0.000 . . . . . . . 265 K C . 50680 1 239 . 1 . 1 51 51 LYS CA C 13 57.114 0.000 . . . . . . . 265 K CA . 50680 1 240 . 1 . 1 51 51 LYS CB C 13 29.597 0.000 . . . . . . . 265 K CB . 50680 1 241 . 1 . 1 51 51 LYS N N 15 123.535 0.049 . . . . . . . 265 K N . 50680 1 242 . 1 . 1 52 52 THR H H 1 7.248 0.002 . . . . . . . 266 T H . 50680 1 243 . 1 . 1 52 52 THR C C 13 172.197 0.000 . . . . . . . 266 T C . 50680 1 244 . 1 . 1 52 52 THR CA C 13 62.424 0.000 . . . . . . . 266 T CA . 50680 1 245 . 1 . 1 52 52 THR CB C 13 71.962 0.000 . . . . . . . 266 T CB . 50680 1 246 . 1 . 1 52 52 THR N N 15 110.973 0.024 . . . . . . . 266 T N . 50680 1 247 . 1 . 1 53 53 PHE H H 1 10.301 0.002 . . . . . . . 267 F H . 50680 1 248 . 1 . 1 53 53 PHE C C 13 172.100 0.000 . . . . . . . 267 F C . 50680 1 249 . 1 . 1 53 53 PHE CA C 13 57.206 0.000 . . . . . . . 267 F CA . 50680 1 250 . 1 . 1 53 53 PHE CB C 13 42.615 0.000 . . . . . . . 267 F CB . 50680 1 251 . 1 . 1 53 53 PHE N N 15 131.017 0.034 . . . . . . . 267 F N . 50680 1 252 . 1 . 1 54 54 THR H H 1 8.970 0.002 . . . . . . . 268 T H . 50680 1 253 . 1 . 1 54 54 THR C C 13 171.847 0.000 . . . . . . . 268 T C . 50680 1 254 . 1 . 1 54 54 THR CA C 13 61.482 0.000 . . . . . . . 268 T CA . 50680 1 255 . 1 . 1 54 54 THR CB C 13 71.056 0.000 . . . . . . . 268 T CB . 50680 1 256 . 1 . 1 54 54 THR N N 15 116.939 0.022 . . . . . . . 268 T N . 50680 1 257 . 1 . 1 55 55 VAL H H 1 8.081 0.000 . . . . . . . 269 V H . 50680 1 258 . 1 . 1 55 55 VAL C C 13 169.878 0.000 . . . . . . . 269 V C . 50680 1 259 . 1 . 1 55 55 VAL CA C 13 58.082 0.000 . . . . . . . 269 V CA . 50680 1 260 . 1 . 1 55 55 VAL CB C 13 32.401 0.000 . . . . . . . 269 V CB . 50680 1 261 . 1 . 1 55 55 VAL N N 15 123.118 0.003 . . . . . . . 269 V N . 50680 1 262 . 1 . 1 56 56 THR H H 1 8.219 0.005 . . . . . . . 270 T H . 50680 1 263 . 1 . 1 56 56 THR C C 13 170.542 0.000 . . . . . . . 270 T C . 50680 1 264 . 1 . 1 56 56 THR CA C 13 61.124 0.000 . . . . . . . 270 T CA . 50680 1 265 . 1 . 1 56 56 THR CB C 13 70.340 0.000 . . . . . . . 270 T CB . 50680 1 266 . 1 . 1 56 56 THR N N 15 123.404 0.015 . . . . . . . 270 T N . 50680 1 267 . 1 . 1 57 57 GLU H H 1 8.010 0.007 . . . . . . . 271 E H . 50680 1 268 . 1 . 1 57 57 GLU C C 13 171.779 0.000 . . . . . . . 271 E C . 50680 1 269 . 1 . 1 57 57 GLU CA C 13 56.471 0.000 . . . . . . . 271 E CA . 50680 1 270 . 1 . 1 57 57 GLU CB C 13 32.043 0.000 . . . . . . . 271 E CB . 50680 1 271 . 1 . 1 57 57 GLU N N 15 128.877 0.000 . . . . . . . 271 E N . 50680 1 272 . 1 . 1 58 58 GLY H H 1 8.698 0.001 . . . . . . . 272 G H . 50680 1 273 . 1 . 1 58 58 GLY C C 13 173.422 0.000 . . . . . . . 272 G C . 50680 1 274 . 1 . 1 58 58 GLY CA C 13 45.332 0.000 . . . . . . . 272 G CA . 50680 1 275 . 1 . 1 58 58 GLY N N 15 112.670 0.030 . . . . . . . 272 G N . 50680 1 276 . 1 . 1 59 59 SER H H 1 8.315 0.011 . . . . . . . 273 S H . 50680 1 277 . 1 . 1 59 59 SER C C 13 171.091 0.000 . . . . . . . 273 S C . 50680 1 278 . 1 . 1 59 59 SER CA C 13 58.545 0.000 . . . . . . . 273 S CA . 50680 1 279 . 1 . 1 59 59 SER CB C 13 64.042 0.000 . . . . . . . 273 S CB . 50680 1 280 . 1 . 1 59 59 SER N N 15 115.526 0.024 . . . . . . . 273 S N . 50680 1 281 . 1 . 1 60 60 GLY H H 1 8.473 0.000 . . . . . . . 274 G H . 50680 1 282 . 1 . 1 60 60 GLY C C 13 172.513 0.000 . . . . . . . 274 G C . 50680 1 283 . 1 . 1 60 60 GLY CA C 13 45.410 0.000 . . . . . . . 274 G CA . 50680 1 284 . 1 . 1 60 60 GLY N N 15 110.945 0.007 . . . . . . . 274 G N . 50680 1 285 . 1 . 1 61 61 SER H H 1 8.292 0.003 . . . . . . . 275 S H . 50680 1 286 . 1 . 1 61 61 SER C C 13 171.573 0.000 . . . . . . . 275 S C . 50680 1 287 . 1 . 1 61 61 SER CA C 13 58.472 0.000 . . . . . . . 275 S CA . 50680 1 288 . 1 . 1 61 61 SER CB C 13 64.071 0.000 . . . . . . . 275 S CB . 50680 1 289 . 1 . 1 61 61 SER N N 15 115.786 0.004 . . . . . . . 275 S N . 50680 1 290 . 1 . 1 62 62 GLY H H 1 8.525 0.001 . . . . . . . 276 G H . 50680 1 291 . 1 . 1 62 62 GLY C C 13 172.530 0.000 . . . . . . . 276 G C . 50680 1 292 . 1 . 1 62 62 GLY CA C 13 45.451 0.000 . . . . . . . 276 G CA . 50680 1 293 . 1 . 1 62 62 GLY N N 15 111.416 0.006 . . . . . . . 276 G N . 50680 1 294 . 1 . 1 63 63 SER H H 1 8.155 0.002 . . . . . . . 277 S H . 50680 1 295 . 1 . 1 63 63 SER C C 13 171.754 0.000 . . . . . . . 277 S C . 50680 1 296 . 1 . 1 63 63 SER CA C 13 58.579 0.000 . . . . . . . 277 S CA . 50680 1 297 . 1 . 1 63 63 SER CB C 13 63.843 0.000 . . . . . . . 277 S CB . 50680 1 298 . 1 . 1 63 63 SER N N 15 115.676 0.020 . . . . . . . 277 S N . 50680 1 299 . 1 . 1 64 64 GLU H H 1 8.519 0.002 . . . . . . . 278 E H . 50680 1 300 . 1 . 1 64 64 GLU C C 13 171.996 0.000 . . . . . . . 278 E C . 50680 1 301 . 1 . 1 64 64 GLU CA C 13 57.068 0.000 . . . . . . . 278 E CA . 50680 1 302 . 1 . 1 64 64 GLU CB C 13 29.878 0.000 . . . . . . . 278 E CB . 50680 1 303 . 1 . 1 64 64 GLU N N 15 122.352 0.009 . . . . . . . 278 E N . 50680 1 304 . 1 . 1 65 65 ASN H H 1 8.251 0.003 . . . . . . . 279 N H . 50680 1 305 . 1 . 1 65 65 ASN C C 13 173.478 0.000 . . . . . . . 279 N C . 50680 1 306 . 1 . 1 65 65 ASN CA C 13 53.320 0.000 . . . . . . . 279 N CA . 50680 1 307 . 1 . 1 65 65 ASN CB C 13 38.770 0.000 . . . . . . . 279 N CB . 50680 1 308 . 1 . 1 65 65 ASN N N 15 118.902 0.010 . . . . . . . 279 N N . 50680 1 309 . 1 . 1 66 66 LEU H H 1 7.969 0.004 . . . . . . . 280 L H . 50680 1 310 . 1 . 1 66 66 LEU C C 13 172.271 0.000 . . . . . . . 280 L C . 50680 1 311 . 1 . 1 66 66 LEU CA C 13 55.393 0.000 . . . . . . . 280 L CA . 50680 1 312 . 1 . 1 66 66 LEU CB C 13 42.260 0.000 . . . . . . . 280 L CB . 50680 1 313 . 1 . 1 66 66 LEU N N 15 122.120 0.034 . . . . . . . 280 L N . 50680 1 314 . 1 . 1 67 67 TYR H H 1 7.968 0.003 . . . . . . . 281 Y H . 50680 1 315 . 1 . 1 67 67 TYR C C 13 174.256 0.000 . . . . . . . 281 Y C . 50680 1 316 . 1 . 1 67 67 TYR CA C 13 57.944 0.000 . . . . . . . 281 Y CA . 50680 1 317 . 1 . 1 67 67 TYR CB C 13 38.570 0.000 . . . . . . . 281 Y CB . 50680 1 318 . 1 . 1 67 67 TYR N N 15 119.723 0.039 . . . . . . . 281 Y N . 50680 1 319 . 1 . 1 68 68 PHE H H 1 7.935 0.002 . . . . . . . 282 F H . 50680 1 320 . 1 . 1 68 68 PHE C C 13 172.873 0.000 . . . . . . . 282 F C . 50680 1 321 . 1 . 1 68 68 PHE CA C 13 57.845 0.000 . . . . . . . 282 F CA . 50680 1 322 . 1 . 1 68 68 PHE CB C 13 39.544 0.000 . . . . . . . 282 F CB . 50680 1 323 . 1 . 1 68 68 PHE N N 15 121.386 0.036 . . . . . . . 282 F N . 50680 1 324 . 1 . 1 69 69 GLN H H 1 8.149 0.004 . . . . . . . 283 Q H . 50680 1 325 . 1 . 1 69 69 GLN CA C 13 56.263 0.000 . . . . . . . 283 Q CA . 50680 1 326 . 1 . 1 69 69 GLN CB C 13 29.325 0.000 . . . . . . . 283 Q CB . 50680 1 327 . 1 . 1 69 69 GLN N N 15 122.208 0.079 . . . . . . . 283 Q N . 50680 1 328 . 1 . 1 70 70 GLY H H 1 7.784 0.000 . . . . . . . 284 G H . 50680 1 329 . 1 . 1 70 70 GLY C C 13 173.299 0.000 . . . . . . . 284 G C . 50680 1 330 . 1 . 1 70 70 GLY CA C 13 45.352 0.000 . . . . . . . 284 G CA . 50680 1 331 . 1 . 1 70 70 GLY N N 15 109.274 0.032 . . . . . . . 284 G N . 50680 1 332 . 1 . 1 71 71 ALA H H 1 8.047 0.003 . . . . . . . 285 A H . 50680 1 333 . 1 . 1 71 71 ALA CA C 13 52.659 0.000 . . . . . . . 285 A CA . 50680 1 334 . 1 . 1 71 71 ALA CB C 13 19.315 0.000 . . . . . . . 285 A CB . 50680 1 335 . 1 . 1 71 71 ALA N N 15 123.528 0.011 . . . . . . . 285 A N . 50680 1 336 . 1 . 1 72 72 MET H H 1 8.231 0.008 . . . . . . . 286 M H . 50680 1 337 . 1 . 1 72 72 MET C C 13 175.113 0.000 . . . . . . . 286 M C . 50680 1 338 . 1 . 1 72 72 MET CA C 13 55.597 0.000 . . . . . . . 286 M CA . 50680 1 339 . 1 . 1 72 72 MET CB C 13 32.724 0.000 . . . . . . . 286 M CB . 50680 1 340 . 1 . 1 72 72 MET N N 15 118.698 0.030 . . . . . . . 286 M N . 50680 1 341 . 1 . 1 73 73 GLY H H 1 8.191 0.006 . . . . . . . 287 G H . 50680 1 342 . 1 . 1 73 73 GLY C C 13 174.014 0.000 . . . . . . . 287 G C . 50680 1 343 . 1 . 1 73 73 GLY CA C 13 45.501 0.000 . . . . . . . 287 G CA . 50680 1 344 . 1 . 1 73 73 GLY N N 15 109.599 0.007 . . . . . . . 287 G N . 50680 1 345 . 1 . 1 74 74 ILE C C 13 171.094 0.000 . . . . . . . 288 I C . 50680 1 346 . 1 . 1 74 74 ILE CA C 13 60.997 0.000 . . . . . . . 288 I CA . 50680 1 347 . 1 . 1 74 74 ILE CB C 13 39.093 0.000 . . . . . . . 288 I CB . 50680 1 348 . 1 . 1 74 74 ILE N N 15 119.537 0.011 . . . . . . . 288 I N . 50680 1 349 . 1 . 1 75 75 SER H H 1 8.271 0.001 . . . . . . . 289 S H . 50680 1 350 . 1 . 1 75 75 SER C C 13 173.316 0.000 . . . . . . . 289 S C . 50680 1 351 . 1 . 1 75 75 SER CA C 13 58.078 0.000 . . . . . . . 289 S CA . 50680 1 352 . 1 . 1 75 75 SER CB C 13 63.790 0.000 . . . . . . . 289 S CB . 50680 1 353 . 1 . 1 75 75 SER N N 15 119.997 0.014 . . . . . . . 289 S N . 50680 1 354 . 1 . 1 76 76 LEU H H 1 8.168 0.000 . . . . . . . 290 L H . 50680 1 355 . 1 . 1 76 76 LEU CA C 13 53.311 0.000 . . . . . . . 290 L CA . 50680 1 356 . 1 . 1 76 76 LEU CB C 13 41.737 0.000 . . . . . . . 290 L CB . 50680 1 357 . 1 . 1 76 76 LEU N N 15 125.706 0.006 . . . . . . . 290 L N . 50680 1 358 . 1 . 1 77 77 PRO CA C 13 63.089 0.000 . . . . . . . 291 P CA . 50680 1 359 . 1 . 1 77 77 PRO CB C 13 31.936 0.000 . . . . . . . 291 P CB . 50680 1 360 . 1 . 1 78 78 LEU H H 1 8.128 0.000 . . . . . . . 292 L H . 50680 1 361 . 1 . 1 78 78 LEU C C 13 173.837 0.000 . . . . . . . 292 L C . 50680 1 362 . 1 . 1 78 78 LEU CA C 13 55.230 0.000 . . . . . . . 292 L CA . 50680 1 363 . 1 . 1 78 78 LEU CB C 13 42.268 0.000 . . . . . . . 292 L CB . 50680 1 364 . 1 . 1 78 78 LEU N N 15 122.015 0.013 . . . . . . . 292 L N . 50680 1 365 . 1 . 1 79 79 LEU H H 1 8.072 0.000 . . . . . . . 293 L H . 50680 1 366 . 1 . 1 79 79 LEU C C 13 174.463 0.000 . . . . . . . 293 L C . 50680 1 367 . 1 . 1 79 79 LEU CA C 13 55.028 0.000 . . . . . . . 293 L CA . 50680 1 368 . 1 . 1 79 79 LEU CB C 13 42.372 0.000 . . . . . . . 293 L CB . 50680 1 369 . 1 . 1 79 79 LEU N N 15 123.141 0.001 . . . . . . . 293 L N . 50680 1 370 . 1 . 1 80 80 LYS H H 1 8.263 0.002 . . . . . . . 294 K H . 50680 1 371 . 1 . 1 80 80 LYS C C 13 174.230 0.000 . . . . . . . 294 K C . 50680 1 372 . 1 . 1 80 80 LYS CA C 13 56.124 0.000 . . . . . . . 294 K CA . 50680 1 373 . 1 . 1 80 80 LYS CB C 13 32.971 0.000 . . . . . . . 294 K CB . 50680 1 374 . 1 . 1 80 80 LYS N N 15 122.821 0.008 . . . . . . . 294 K N . 50680 1 375 . 1 . 1 81 81 GLN H H 1 8.339 0.001 . . . . . . . 295 Q H . 50680 1 376 . 1 . 1 81 81 GLN C C 13 172.475 0.000 . . . . . . . 295 Q C . 50680 1 377 . 1 . 1 81 81 GLN CA C 13 56.176 0.001 . . . . . . . 295 Q CA . 50680 1 378 . 1 . 1 81 81 GLN CB C 13 29.486 0.001 . . . . . . . 295 Q CB . 50680 1 379 . 1 . 1 81 81 GLN N N 15 122.393 0.008 . . . . . . . 295 Q N . 50680 1 380 . 1 . 1 82 82 ASP H H 1 8.277 0.003 . . . . . . . 296 D H . 50680 1 381 . 1 . 1 82 82 ASP C C 13 173.053 0.000 . . . . . . . 296 D C . 50680 1 382 . 1 . 1 82 82 ASP CA C 13 54.893 0.000 . . . . . . . 296 D CA . 50680 1 383 . 1 . 1 82 82 ASP CB C 13 40.914 0.000 . . . . . . . 296 D CB . 50680 1 384 . 1 . 1 82 82 ASP N N 15 120.897 0.012 . . . . . . . 296 D N . 50680 1 385 . 1 . 1 83 83 ASP H H 1 8.112 0.003 . . . . . . . 297 D H . 50680 1 386 . 1 . 1 83 83 ASP C C 13 173.462 0.000 . . . . . . . 297 D C . 50680 1 387 . 1 . 1 83 83 ASP CA C 13 54.661 0.000 . . . . . . . 297 D CA . 50680 1 388 . 1 . 1 83 83 ASP CB C 13 40.820 0.000 . . . . . . . 297 D CB . 50680 1 389 . 1 . 1 83 83 ASP N N 15 120.170 0.001 . . . . . . . 297 D N . 50680 1 390 . 1 . 1 84 84 TRP H H 1 7.913 0.001 . . . . . . . 298 W H . 50680 1 391 . 1 . 1 84 84 TRP HE1 H 1 10.050 0.000 . . . . . . . 298 W HE1 . 50680 1 392 . 1 . 1 84 84 TRP C C 13 172.112 0.000 . . . . . . . 298 W C . 50680 1 393 . 1 . 1 84 84 TRP CA C 13 58.085 0.000 . . . . . . . 298 W CA . 50680 1 394 . 1 . 1 84 84 TRP CB C 13 29.046 0.000 . . . . . . . 298 W CB . 50680 1 395 . 1 . 1 84 84 TRP N N 15 120.839 0.014 . . . . . . . 298 W N . 50680 1 396 . 1 . 1 84 84 TRP NE1 N 15 129.420 0.000 . . . . . . . 298 W NE1 . 50680 1 397 . 1 . 1 85 85 LEU H H 1 7.790 0.000 . . . . . . . 299 L H . 50680 1 398 . 1 . 1 85 85 LEU C C 13 173.998 0.000 . . . . . . . 299 L C . 50680 1 399 . 1 . 1 85 85 LEU CA C 13 55.759 0.000 . . . . . . . 299 L CA . 50680 1 400 . 1 . 1 85 85 LEU CB C 13 42.044 0.000 . . . . . . . 299 L CB . 50680 1 401 . 1 . 1 85 85 LEU N N 15 122.138 0.004 . . . . . . . 299 L N . 50680 1 402 . 1 . 1 86 86 SER H H 1 7.947 0.001 . . . . . . . 300 S H . 50680 1 403 . 1 . 1 86 86 SER C C 13 174.964 0.000 . . . . . . . 300 S C . 50680 1 404 . 1 . 1 86 86 SER CA C 13 58.841 0.000 . . . . . . . 300 S CA . 50680 1 405 . 1 . 1 86 86 SER CB C 13 63.529 0.000 . . . . . . . 300 S CB . 50680 1 406 . 1 . 1 86 86 SER N N 15 115.394 0.015 . . . . . . . 300 S N . 50680 1 407 . 1 . 1 87 87 SER H H 1 8.020 0.004 . . . . . . . 301 S H . 50680 1 408 . 1 . 1 87 87 SER C C 13 172.138 0.000 . . . . . . . 301 S C . 50680 1 409 . 1 . 1 87 87 SER CA C 13 58.672 0.000 . . . . . . . 301 S CA . 50680 1 410 . 1 . 1 87 87 SER CB C 13 63.776 0.000 . . . . . . . 301 S CB . 50680 1 411 . 1 . 1 87 87 SER N N 15 116.782 0.008 . . . . . . . 301 S N . 50680 1 412 . 1 . 1 88 88 SER H H 1 8.067 0.001 . . . . . . . 302 S H . 50680 1 413 . 1 . 1 88 88 SER C C 13 171.800 0.000 . . . . . . . 302 S C . 50680 1 414 . 1 . 1 88 88 SER CA C 13 58.453 0.000 . . . . . . . 302 S CA . 50680 1 415 . 1 . 1 88 88 SER CB C 13 63.807 0.000 . . . . . . . 302 S CB . 50680 1 416 . 1 . 1 88 88 SER N N 15 117.279 0.021 . . . . . . . 302 S N . 50680 1 417 . 1 . 1 89 89 LYS H H 1 8.018 0.004 . . . . . . . 303 K H . 50680 1 418 . 1 . 1 89 89 LYS C C 13 171.231 0.000 . . . . . . . 303 K C . 50680 1 419 . 1 . 1 89 89 LYS CA C 13 54.263 0.000 . . . . . . . 303 K CA . 50680 1 420 . 1 . 1 89 89 LYS CB C 13 32.536 0.000 . . . . . . . 303 K CB . 50680 1 421 . 1 . 1 89 89 LYS N N 15 123.667 0.009 . . . . . . . 303 K N . 50680 1 422 . 1 . 1 90 90 PRO CA C 13 63.203 0.000 . . . . . . . 304 P CA . 50680 1 423 . 1 . 1 90 90 PRO CB C 13 31.897 0.000 . . . . . . . 304 P CB . 50680 1 424 . 1 . 1 91 91 PHE H H 1 8.226 0.002 . . . . . . . 305 F H . 50680 1 425 . 1 . 1 91 91 PHE C C 13 174.015 0.000 . . . . . . . 305 F C . 50680 1 426 . 1 . 1 91 91 PHE CA C 13 58.109 0.000 . . . . . . . 305 F CA . 50680 1 427 . 1 . 1 91 91 PHE CB C 13 39.368 0.000 . . . . . . . 305 F CB . 50680 1 428 . 1 . 1 91 91 PHE N N 15 120.492 0.015 . . . . . . . 305 F N . 50680 1 429 . 1 . 1 92 92 GLY H H 1 8.134 0.003 . . . . . . . 306 G H . 50680 1 430 . 1 . 1 92 92 GLY C C 13 173.699 0.000 . . . . . . . 306 G C . 50680 1 431 . 1 . 1 92 92 GLY CA C 13 45.344 0.000 . . . . . . . 306 G CA . 50680 1 432 . 1 . 1 92 92 GLY N N 15 110.982 0.001 . . . . . . . 306 G N . 50680 1 433 . 1 . 1 93 93 SER H H 1 8.059 0.002 . . . . . . . 307 S H . 50680 1 434 . 1 . 1 93 93 SER C C 13 171.306 0.000 . . . . . . . 307 S C . 50680 1 435 . 1 . 1 93 93 SER CA C 13 58.304 0.000 . . . . . . . 307 S CA . 50680 1 436 . 1 . 1 93 93 SER CB C 13 63.944 0.000 . . . . . . . 307 S CB . 50680 1 437 . 1 . 1 93 93 SER N N 15 115.491 0.036 . . . . . . . 307 S N . 50680 1 438 . 1 . 1 94 94 SER H H 1 8.320 0.001 . . . . . . . 308 S H . 50680 1 439 . 1 . 1 94 94 SER C C 13 171.863 0.000 . . . . . . . 308 S C . 50680 1 440 . 1 . 1 94 94 SER CA C 13 58.286 0.000 . . . . . . . 308 S CA . 50680 1 441 . 1 . 1 94 94 SER CB C 13 63.826 0.000 . . . . . . . 308 S CB . 50680 1 442 . 1 . 1 94 94 SER N N 15 117.757 0.001 . . . . . . . 308 S N . 50680 1 443 . 1 . 1 95 95 THR H H 1 8.103 0.001 . . . . . . . 309 T H . 50680 1 444 . 1 . 1 95 95 THR C C 13 171.435 0.000 . . . . . . . 309 T C . 50680 1 445 . 1 . 1 95 95 THR CA C 13 59.772 0.000 . . . . . . . 309 T CA . 50680 1 446 . 1 . 1 95 95 THR CB C 13 69.799 0.000 . . . . . . . 309 T CB . 50680 1 447 . 1 . 1 95 95 THR N N 15 118.048 0.034 . . . . . . . 309 T N . 50680 1 448 . 1 . 1 96 96 PRO CA C 13 63.244 0.000 . . . . . . . 310 P CA . 50680 1 449 . 1 . 1 96 96 PRO CB C 13 32.168 0.000 . . . . . . . 310 P CB . 50680 1 450 . 1 . 1 97 97 ASN H H 1 8.390 0.001 . . . . . . . 311 N H . 50680 1 451 . 1 . 1 97 97 ASN C C 13 173.732 0.000 . . . . . . . 311 N C . 50680 1 452 . 1 . 1 97 97 ASN CA C 13 53.431 0.000 . . . . . . . 311 N CA . 50680 1 453 . 1 . 1 97 97 ASN CB C 13 38.759 0.000 . . . . . . . 311 N CB . 50680 1 454 . 1 . 1 97 97 ASN N N 15 118.954 0.017 . . . . . . . 311 N N . 50680 1 455 . 1 . 1 98 98 VAL H H 1 7.924 0.002 . . . . . . . 312 V H . 50680 1 456 . 1 . 1 98 98 VAL C C 13 173.813 0.000 . . . . . . . 312 V C . 50680 1 457 . 1 . 1 98 98 VAL CA C 13 62.209 0.000 . . . . . . . 312 V CA . 50680 1 458 . 1 . 1 98 98 VAL CB C 13 32.917 0.000 . . . . . . . 312 V CB . 50680 1 459 . 1 . 1 98 98 VAL N N 15 120.814 0.001 . . . . . . . 312 V N . 50680 1 460 . 1 . 1 99 99 VAL H H 1 8.187 0.003 . . . . . . . 313 V H . 50680 1 461 . 1 . 1 99 99 VAL C C 13 172.877 0.000 . . . . . . . 313 V C . 50680 1 462 . 1 . 1 99 99 VAL CA C 13 62.309 0.000 . . . . . . . 313 V CA . 50680 1 463 . 1 . 1 99 99 VAL CB C 13 32.618 0.000 . . . . . . . 313 V CB . 50680 1 464 . 1 . 1 99 99 VAL N N 15 125.535 0.013 . . . . . . . 313 V N . 50680 1 465 . 1 . 1 100 100 ILE H H 1 8.154 0.004 . . . . . . . 314 I H . 50680 1 466 . 1 . 1 100 100 ILE C C 13 172.991 0.000 . . . . . . . 314 I C . 50680 1 467 . 1 . 1 100 100 ILE CA C 13 60.680 0.000 . . . . . . . 314 I CA . 50680 1 468 . 1 . 1 100 100 ILE CB C 13 38.618 0.000 . . . . . . . 314 I CB . 50680 1 469 . 1 . 1 100 100 ILE N N 15 126.107 0.059 . . . . . . . 314 I N . 50680 1 470 . 1 . 1 101 101 GLU H H 1 8.259 0.002 . . . . . . . 315 E H . 50680 1 471 . 1 . 1 101 101 GLU C C 13 172.937 0.000 . . . . . . . 315 E C . 50680 1 472 . 1 . 1 101 101 GLU CA C 13 56.257 0.000 . . . . . . . 315 E CA . 50680 1 473 . 1 . 1 101 101 GLU CB C 13 30.638 0.000 . . . . . . . 315 E CB . 50680 1 474 . 1 . 1 101 101 GLU N N 15 125.474 0.011 . . . . . . . 315 E N . 50680 1 475 . 1 . 1 102 102 PHE H H 1 8.156 0.002 . . . . . . . 316 F H . 50680 1 476 . 1 . 1 102 102 PHE C C 13 172.947 0.000 . . . . . . . 316 F C . 50680 1 477 . 1 . 1 102 102 PHE CA C 13 57.523 0.000 . . . . . . . 316 F CA . 50680 1 478 . 1 . 1 102 102 PHE CB C 13 40.112 0.000 . . . . . . . 316 F CB . 50680 1 479 . 1 . 1 102 102 PHE N N 15 121.254 0.103 . . . . . . . 316 F N . 50680 1 480 . 1 . 1 103 103 ASP H H 1 8.342 0.001 . . . . . . . 317 D H . 50680 1 481 . 1 . 1 103 103 ASP CA C 13 54.052 0.000 . . . . . . . 317 D CA . 50680 1 482 . 1 . 1 103 103 ASP CB C 13 41.335 0.000 . . . . . . . 317 D CB . 50680 1 483 . 1 . 1 103 103 ASP N N 15 122.222 0.021 . . . . . . . 317 D N . 50680 1 484 . 1 . 1 104 104 SER H H 1 8.157 0.002 . . . . . . . 318 S H . 50680 1 485 . 1 . 1 104 104 SER C C 13 173.291 0.000 . . . . . . . 318 S C . 50680 1 486 . 1 . 1 104 104 SER CA C 13 58.525 0.000 . . . . . . . 318 S CA . 50680 1 487 . 1 . 1 104 104 SER CB C 13 63.933 0.000 . . . . . . . 318 S CB . 50680 1 488 . 1 . 1 104 104 SER N N 15 116.371 0.014 . . . . . . . 318 S N . 50680 1 489 . 1 . 1 105 105 ASP H H 1 8.323 0.000 . . . . . . . 319 D H . 50680 1 490 . 1 . 1 105 105 ASP C C 13 171.638 0.000 . . . . . . . 319 D C . 50680 1 491 . 1 . 1 105 105 ASP CB C 13 41.175 0.000 . . . . . . . 319 D CB . 50680 1 492 . 1 . 1 105 105 ASP N N 15 122.109 0.007 . . . . . . . 319 D N . 50680 1 493 . 1 . 1 106 106 ASP H H 1 8.067 0.002 . . . . . . . 320 D H . 50680 1 494 . 1 . 1 106 106 ASP C C 13 173.264 0.000 . . . . . . . 320 D C . 50680 1 495 . 1 . 1 106 106 ASP CA C 13 54.410 0.000 . . . . . . . 320 D CA . 50680 1 496 . 1 . 1 106 106 ASP CB C 13 41.378 0.000 . . . . . . . 320 D CB . 50680 1 497 . 1 . 1 106 106 ASP N N 15 120.547 0.005 . . . . . . . 320 D N . 50680 1 498 . 1 . 1 107 107 ASP H H 1 8.204 0.002 . . . . . . . 321 D H . 50680 1 499 . 1 . 1 107 107 ASP C C 13 173.430 0.000 . . . . . . . 321 D C . 50680 1 500 . 1 . 1 107 107 ASP CA C 13 54.123 0.000 . . . . . . . 321 D CA . 50680 1 501 . 1 . 1 107 107 ASP CB C 13 40.863 0.000 . . . . . . . 321 D CB . 50680 1 502 . 1 . 1 107 107 ASP N N 15 121.573 0.020 . . . . . . . 321 D N . 50680 1 503 . 1 . 1 108 108 GLY H H 1 8.403 0.001 . . . . . . . 322 G H . 50680 1 504 . 1 . 1 108 108 GLY C C 13 174.568 0.000 . . . . . . . 322 G C . 50680 1 505 . 1 . 1 108 108 GLY CA C 13 45.806 0.000 . . . . . . . 322 G CA . 50680 1 506 . 1 . 1 108 108 GLY N N 15 109.337 0.000 . . . . . . . 322 G N . 50680 1 507 . 1 . 1 109 109 SER H H 1 8.110 0.000 . . . . . . . 323 S H . 50680 1 508 . 1 . 1 109 109 SER C C 13 172.206 0.000 . . . . . . . 323 S C . 50680 1 509 . 1 . 1 109 109 SER CA C 13 59.295 0.000 . . . . . . . 323 S CA . 50680 1 510 . 1 . 1 109 109 SER CB C 13 63.674 0.000 . . . . . . . 323 S CB . 50680 1 511 . 1 . 1 109 109 SER N N 15 115.604 0.034 . . . . . . . 323 S N . 50680 1 512 . 1 . 1 110 110 HIS H H 1 8.334 0.000 . . . . . . . 324 H H . 50680 1 513 . 1 . 1 110 110 HIS C C 13 172.034 0.000 . . . . . . . 324 H C . 50680 1 514 . 1 . 1 110 110 HIS CA C 13 55.661 0.000 . . . . . . . 324 H CA . 50680 1 515 . 1 . 1 110 110 HIS CB C 13 28.859 0.000 . . . . . . . 324 H CB . 50680 1 516 . 1 . 1 110 110 HIS N N 15 119.492 0.007 . . . . . . . 324 H N . 50680 1 stop_ save_