data_19500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19500 _Entry.Title ; HuR RRM3 S318D mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-16 _Entry.Accession_date 2013-09-16 _Entry.Last_release_date 2015-02-05 _Entry.Original_release_date 2015-02-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'HUMAN HUR PROTEIN RRM3 AND DOMAIN MUTANTS S318D AND S318D' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisco Blanco . . Sr. 19500 2 Rafael Scheiba . . Sr. 19500 3 Alain 'Ibanez de Opakua' . . . 19500 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'CIC bioGUNE: Center for Cooperative Research in Biosciences' . 19500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 311 19500 '15N chemical shifts' 110 19500 '1H chemical shifts' 224 19500 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-02-05 2013-09-16 original author . 19500 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19494 'HuR RRM3 WT' 19500 BMRB 19499 'HuR RRM3 W261E mutant' 19500 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19500 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25584704 _Citation.Full_citation . _Citation.Title 'The C-terminal RNA binding motif of HuR is a multi-functional domain leading to HuR oligomerization and binding to U-rich RNA targets' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RNA Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1250 _Citation.Page_last 1261 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rafael Scheiba . M. . 19500 1 2 Alain 'Ibanez de Opakua' . . . 19500 1 3 Antonio Diaz-Quintana . . . 19500 1 4 Isabel Cruz-Gallardo . . . 19500 1 5 Luis Martinez-Cruz . A. . 19500 1 6 Maria Martinez-Chantar . L. . 19500 1 7 Francisco Blanco . J. . 19500 1 8 Irene Diaz-Moreno . . . 19500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 19500 _Assembly.ID 1 _Assembly.Name 'HUR RRM3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14063 _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 'HUR RRM3 S318D mutant' 1 $HUR_RRM3_S318D_mutant A . yes native no no . . . 19500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HUR_RRM3_S318D_mutant _Entity.Sf_category entity _Entity.Sf_framecode HUR_RRM3_S318D_mutant _Entity.Entry_ID 19500 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HUR_RRM3_S318D_mutant _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 ; MKHHHHHHPMSDYDIPTTEI SGRENLYFQSGSEFPAETPS GWCIFIYNLGQDADEGILWQ MFGPFGAVTNVKVIRDFNTN KCKGFGFVTMTNYEEAAMAI ASLNGYRLGDKILQVDFKTN KSHK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-41 represent a non-native linker with an affinity 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 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'HuR RRM3 S318D mutant' _Entity.Mutation S318D _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19494 . HUR_RRM3_polypeptide . . . . . 100.00 124 99.19 99.19 2.10e-87 . . . . 19500 1 2 no BMRB 19499 . HUR_RRM3_W261E_mutant . . . . . 100.00 124 98.39 98.39 7.22e-86 . . . . 19500 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 1 MET . 19500 1 2 2 LYS . 19500 1 3 3 HIS . 19500 1 4 4 HIS . 19500 1 5 5 HIS . 19500 1 6 6 HIS . 19500 1 7 7 HIS . 19500 1 8 8 HIS . 19500 1 9 9 PRO . 19500 1 10 10 MET . 19500 1 11 11 SER . 19500 1 12 12 ASP . 19500 1 13 13 TYR . 19500 1 14 14 ASP . 19500 1 15 15 ILE . 19500 1 16 16 PRO . 19500 1 17 17 THR . 19500 1 18 18 THR . 19500 1 19 19 GLU . 19500 1 20 20 ILE . 19500 1 21 21 SER . 19500 1 22 22 GLY . 19500 1 23 23 ARG . 19500 1 24 24 GLU . 19500 1 25 25 ASN . 19500 1 26 26 LEU . 19500 1 27 27 TYR . 19500 1 28 28 PHE . 19500 1 29 29 GLN . 19500 1 30 30 SER . 19500 1 31 31 GLY . 19500 1 32 32 SER . 19500 1 33 33 GLU . 19500 1 34 34 PHE . 19500 1 35 35 PRO . 19500 1 36 36 ALA . 19500 1 37 37 GLU . 19500 1 38 38 THR . 19500 1 39 39 PRO . 19500 1 40 40 SER . 19500 1 41 41 GLY . 19500 1 42 244 TRP . 19500 1 43 245 CYS . 19500 1 44 246 ILE . 19500 1 45 247 PHE . 19500 1 46 248 ILE . 19500 1 47 249 TYR . 19500 1 48 250 ASN . 19500 1 49 251 LEU . 19500 1 50 252 GLY . 19500 1 51 253 GLN . 19500 1 52 254 ASP . 19500 1 53 255 ALA . 19500 1 54 256 ASP . 19500 1 55 257 GLU . 19500 1 56 258 GLY . 19500 1 57 259 ILE . 19500 1 58 260 LEU . 19500 1 59 261 TRP . 19500 1 60 262 GLN . 19500 1 61 263 MET . 19500 1 62 264 PHE . 19500 1 63 265 GLY . 19500 1 64 266 PRO . 19500 1 65 267 PHE . 19500 1 66 268 GLY . 19500 1 67 269 ALA . 19500 1 68 270 VAL . 19500 1 69 271 THR . 19500 1 70 272 ASN . 19500 1 71 273 VAL . 19500 1 72 274 LYS . 19500 1 73 275 VAL . 19500 1 74 276 ILE . 19500 1 75 277 ARG . 19500 1 76 278 ASP . 19500 1 77 279 PHE . 19500 1 78 280 ASN . 19500 1 79 281 THR . 19500 1 80 282 ASN . 19500 1 81 283 LYS . 19500 1 82 284 CYS . 19500 1 83 285 LYS . 19500 1 84 286 GLY . 19500 1 85 287 PHE . 19500 1 86 288 GLY . 19500 1 87 289 PHE . 19500 1 88 290 VAL . 19500 1 89 291 THR . 19500 1 90 292 MET . 19500 1 91 293 THR . 19500 1 92 294 ASN . 19500 1 93 295 TYR . 19500 1 94 296 GLU . 19500 1 95 297 GLU . 19500 1 96 298 ALA . 19500 1 97 299 ALA . 19500 1 98 300 MET . 19500 1 99 301 ALA . 19500 1 100 302 ILE . 19500 1 101 303 ALA . 19500 1 102 304 SER . 19500 1 103 305 LEU . 19500 1 104 306 ASN . 19500 1 105 307 GLY . 19500 1 106 308 TYR . 19500 1 107 309 ARG . 19500 1 108 310 LEU . 19500 1 109 311 GLY . 19500 1 110 312 ASP . 19500 1 111 313 LYS . 19500 1 112 314 ILE . 19500 1 113 315 LEU . 19500 1 114 316 GLN . 19500 1 115 317 VAL . 19500 1 116 318 ASP . 19500 1 117 319 PHE . 19500 1 118 320 LYS . 19500 1 119 321 THR . 19500 1 120 322 ASN . 19500 1 121 323 LYS . 19500 1 122 324 SER . 19500 1 123 325 HIS . 19500 1 124 326 LYS . 19500 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 19500 1 . LYS 2 2 19500 1 . HIS 3 3 19500 1 . HIS 4 4 19500 1 . HIS 5 5 19500 1 . HIS 6 6 19500 1 . HIS 7 7 19500 1 . HIS 8 8 19500 1 . PRO 9 9 19500 1 . MET 10 10 19500 1 . SER 11 11 19500 1 . ASP 12 12 19500 1 . TYR 13 13 19500 1 . ASP 14 14 19500 1 . ILE 15 15 19500 1 . PRO 16 16 19500 1 . THR 17 17 19500 1 . THR 18 18 19500 1 . GLU 19 19 19500 1 . ILE 20 20 19500 1 . SER 21 21 19500 1 . GLY 22 22 19500 1 . ARG 23 23 19500 1 . GLU 24 24 19500 1 . ASN 25 25 19500 1 . LEU 26 26 19500 1 . TYR 27 27 19500 1 . PHE 28 28 19500 1 . GLN 29 29 19500 1 . SER 30 30 19500 1 . GLY 31 31 19500 1 . SER 32 32 19500 1 . GLU 33 33 19500 1 . PHE 34 34 19500 1 . PRO 35 35 19500 1 . ALA 36 36 19500 1 . GLU 37 37 19500 1 . THR 38 38 19500 1 . PRO 39 39 19500 1 . SER 40 40 19500 1 . GLY 41 41 19500 1 . TRP 42 42 19500 1 . CYS 43 43 19500 1 . ILE 44 44 19500 1 . PHE 45 45 19500 1 . ILE 46 46 19500 1 . TYR 47 47 19500 1 . ASN 48 48 19500 1 . LEU 49 49 19500 1 . GLY 50 50 19500 1 . GLN 51 51 19500 1 . ASP 52 52 19500 1 . ALA 53 53 19500 1 . ASP 54 54 19500 1 . GLU 55 55 19500 1 . GLY 56 56 19500 1 . ILE 57 57 19500 1 . LEU 58 58 19500 1 . TRP 59 59 19500 1 . GLN 60 60 19500 1 . MET 61 61 19500 1 . PHE 62 62 19500 1 . GLY 63 63 19500 1 . PRO 64 64 19500 1 . PHE 65 65 19500 1 . GLY 66 66 19500 1 . ALA 67 67 19500 1 . VAL 68 68 19500 1 . THR 69 69 19500 1 . ASN 70 70 19500 1 . VAL 71 71 19500 1 . LYS 72 72 19500 1 . VAL 73 73 19500 1 . ILE 74 74 19500 1 . ARG 75 75 19500 1 . ASP 76 76 19500 1 . PHE 77 77 19500 1 . ASN 78 78 19500 1 . THR 79 79 19500 1 . ASN 80 80 19500 1 . LYS 81 81 19500 1 . CYS 82 82 19500 1 . LYS 83 83 19500 1 . GLY 84 84 19500 1 . PHE 85 85 19500 1 . GLY 86 86 19500 1 . PHE 87 87 19500 1 . VAL 88 88 19500 1 . THR 89 89 19500 1 . MET 90 90 19500 1 . THR 91 91 19500 1 . ASN 92 92 19500 1 . TYR 93 93 19500 1 . GLU 94 94 19500 1 . GLU 95 95 19500 1 . ALA 96 96 19500 1 . ALA 97 97 19500 1 . MET 98 98 19500 1 . ALA 99 99 19500 1 . ILE 100 100 19500 1 . ALA 101 101 19500 1 . SER 102 102 19500 1 . LEU 103 103 19500 1 . ASN 104 104 19500 1 . GLY 105 105 19500 1 . TYR 106 106 19500 1 . ARG 107 107 19500 1 . LEU 108 108 19500 1 . GLY 109 109 19500 1 . ASP 110 110 19500 1 . LYS 111 111 19500 1 . ILE 112 112 19500 1 . LEU 113 113 19500 1 . GLN 114 114 19500 1 . VAL 115 115 19500 1 . ASP 116 116 19500 1 . PHE 117 117 19500 1 . LYS 118 118 19500 1 . THR 119 119 19500 1 . ASN 120 120 19500 1 . LYS 121 121 19500 1 . SER 122 122 19500 1 . HIS 123 123 19500 1 . LYS 124 124 19500 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 19500 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HUR_RRM3_S318D_mutant . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19500 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 19500 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HUR_RRM3_S318D_mutant . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . 'pET M11' . . . . . . 19500 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19500 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HUR RRM3 S318D mutant' '[U-99% 13C; U-99% 15N]' . . 1 $HUR_RRM3_S318D_mutant . . 179 . . uM . . . . 19500 1 2 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 19500 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19500 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19500 1 5 DSS 'natural abundance' . . . . . . 30 . . uM . . . . 19500 1 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19500 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 19500 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.3 . pH 19500 1 pressure 1 . atm 19500 1 temperature 298 . K 19500 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19500 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19500 1 processing 19500 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19500 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19500 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19500 2 'peak picking' 19500 2 stop_ save_ save_MARS _Software.Sf_category software _Software.Sf_framecode MARS _Software.Entry_ID 19500 _Software.ID 3 _Software.Name MARS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(MARS) Zweckstetter' . . 19500 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19500 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19500 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19500 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19500 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 19500 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 3 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 4 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 5 '3D HN(CO)CACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 6 '3D HN(COCA)HA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 7 '3D HN(CA)HA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 8 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 9 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 10 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19500 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19500 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19500 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19500 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19500 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19500 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 19500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19500 1 2 '2D 1H-13C HSQC' . . . 19500 1 3 '3D HNCO' . . . 19500 1 4 '3D HNCA' . . . 19500 1 5 '3D HN(CO)CACB' . . . 19500 1 6 '3D HN(COCA)HA' . . . 19500 1 7 '3D HN(CA)HA' . . . 19500 1 8 '3D HN(CO)CA' . . . 19500 1 9 '3D HN(CA)CO' . . . 19500 1 10 '3D HNCACB' . . . 19500 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.427 0.01 . 1 . . . . 1 MET HA . 19500 1 2 . 1 1 1 1 MET C C 13 177.157 0.05 . 1 . . . . 1 MET C . 19500 1 3 . 1 1 1 1 MET CA C 13 54.829 0.1 . 1 . . . . 1 MET CA . 19500 1 4 . 1 1 1 1 MET CB C 13 31.527 0.1 . 1 . . . . 1 MET CB . 19500 1 5 . 1 1 2 2 LYS H H 1 8.141 0.01 . 1 . . . . 2 LYS H . 19500 1 6 . 1 1 2 2 LYS HA H 1 4.273 0.01 . 1 . . . . 2 LYS HA . 19500 1 7 . 1 1 2 2 LYS C C 13 175.582 0.05 . 1 . . . . 2 LYS C . 19500 1 8 . 1 1 2 2 LYS CA C 13 55.648 0.1 . 1 . . . . 2 LYS CA . 19500 1 9 . 1 1 2 2 LYS CB C 13 31.096 0.1 . 1 . . . . 2 LYS CB . 19500 1 10 . 1 1 2 2 LYS N N 15 119.819 0.05 . 1 . . . . 2 LYS N . 19500 1 11 . 1 1 9 9 PRO HA H 1 4.36 0.01 . 1 . . . . 9 PRO HA . 19500 1 12 . 1 1 9 9 PRO C C 13 177.066 0.05 . 1 . . . . 9 PRO C . 19500 1 13 . 1 1 9 9 PRO CA C 13 63.506 0.1 . 1 . . . . 9 PRO CA . 19500 1 14 . 1 1 9 9 PRO CB C 13 32.084 0.1 . 1 . . . . 9 PRO CB . 19500 1 15 . 1 1 10 10 MET H H 1 8.747 0.01 . 1 . . . . 10 MET H . 19500 1 16 . 1 1 10 10 MET HA H 1 4.479 0.01 . 1 . . . . 10 MET HA . 19500 1 17 . 1 1 10 10 MET C C 13 176.424 0.05 . 1 . . . . 10 MET C . 19500 1 18 . 1 1 10 10 MET CA C 13 55.628 0.1 . 1 . . . . 10 MET CA . 19500 1 19 . 1 1 10 10 MET CB C 13 32.917 0.1 . 1 . . . . 10 MET CB . 19500 1 20 . 1 1 10 10 MET N N 15 120.096 0.05 . 1 . . . . 10 MET N . 19500 1 21 . 1 1 11 11 SER H H 1 8.251 0.01 . 1 . . . . 11 SER H . 19500 1 22 . 1 1 11 11 SER HA H 1 4.402 0.01 . 1 . . . . 11 SER HA . 19500 1 23 . 1 1 11 11 SER C C 13 174.318 0.05 . 1 . . . . 11 SER C . 19500 1 24 . 1 1 11 11 SER CA C 13 58.563 0.1 . 1 . . . . 11 SER CA . 19500 1 25 . 1 1 11 11 SER CB C 13 64.012 0.1 . 1 . . . . 11 SER CB . 19500 1 26 . 1 1 11 11 SER N N 15 116.164 0.05 . 1 . . . . 11 SER N . 19500 1 27 . 1 1 12 12 ASP H H 1 8.305 0.01 . 1 . . . . 12 ASP H . 19500 1 28 . 1 1 12 12 ASP HA H 1 4.519 0.01 . 1 . . . . 12 ASP HA . 19500 1 29 . 1 1 12 12 ASP C C 13 175.85 0.05 . 1 . . . . 12 ASP C . 19500 1 30 . 1 1 12 12 ASP CA C 13 54.807 0.1 . 1 . . . . 12 ASP CA . 19500 1 31 . 1 1 12 12 ASP CB C 13 40.914 0.1 . 1 . . . . 12 ASP CB . 19500 1 32 . 1 1 12 12 ASP N N 15 121.631 0.05 . 1 . . . . 12 ASP N . 19500 1 33 . 1 1 13 13 TYR H H 1 7.875 0.01 . 1 . . . . 13 TYR H . 19500 1 34 . 1 1 13 13 TYR HA H 1 4.504 0.01 . 1 . . . . 13 TYR HA . 19500 1 35 . 1 1 13 13 TYR C C 13 175.246 0.05 . 1 . . . . 13 TYR C . 19500 1 36 . 1 1 13 13 TYR CA C 13 57.687 0.1 . 1 . . . . 13 TYR CA . 19500 1 37 . 1 1 13 13 TYR CB C 13 38.894 0.1 . 1 . . . . 13 TYR CB . 19500 1 38 . 1 1 13 13 TYR N N 15 118.742 0.05 . 1 . . . . 13 TYR N . 19500 1 39 . 1 1 14 14 ASP H H 1 8.114 0.01 . 1 . . . . 14 ASP H . 19500 1 40 . 1 1 14 14 ASP HA H 1 4.593 0.01 . 1 . . . . 14 ASP HA . 19500 1 41 . 1 1 14 14 ASP C C 13 175.397 0.05 . 1 . . . . 14 ASP C . 19500 1 42 . 1 1 14 14 ASP CA C 13 54.174 0.1 . 1 . . . . 14 ASP CA . 19500 1 43 . 1 1 14 14 ASP CB C 13 41.344 0.1 . 1 . . . . 14 ASP CB . 19500 1 44 . 1 1 14 14 ASP N N 15 121.525 0.05 . 1 . . . . 14 ASP N . 19500 1 45 . 1 1 15 15 ILE H H 1 7.897 0.01 . 1 . . . . 15 ILE H . 19500 1 46 . 1 1 15 15 ILE HA H 1 4.354 0.01 . 1 . . . . 15 ILE HA . 19500 1 47 . 1 1 15 15 ILE C C 13 174.555 0.05 . 1 . . . . 15 ILE C . 19500 1 48 . 1 1 15 15 ILE CA C 13 58.817 0.1 . 1 . . . . 15 ILE CA . 19500 1 49 . 1 1 15 15 ILE CB C 13 38.739 0.1 . 1 . . . . 15 ILE CB . 19500 1 50 . 1 1 15 15 ILE N N 15 122.118 0.05 . 1 . . . . 15 ILE N . 19500 1 51 . 1 1 16 16 PRO HA H 1 4.479 0.01 . 1 . . . . 16 PRO HA . 19500 1 52 . 1 1 16 16 PRO C C 13 177.211 0.05 . 1 . . . . 16 PRO C . 19500 1 53 . 1 1 16 16 PRO CA C 13 63.243 0.1 . 1 . . . . 16 PRO CA . 19500 1 54 . 1 1 16 16 PRO CB C 13 32.179 0.1 . 1 . . . . 16 PRO CB . 19500 1 55 . 1 1 17 17 THR H H 1 8.283 0.01 . 1 . . . . 17 THR H . 19500 1 56 . 1 1 17 17 THR HA H 1 4.339 0.01 . 1 . . . . 17 THR HA . 19500 1 57 . 1 1 17 17 THR C C 13 174.958 0.05 . 1 . . . . 17 THR C . 19500 1 58 . 1 1 17 17 THR CA C 13 62.138 0.1 . 1 . . . . 17 THR CA . 19500 1 59 . 1 1 17 17 THR CB C 13 69.68 0.1 . 1 . . . . 17 THR CB . 19500 1 60 . 1 1 17 17 THR N N 15 114.485 0.05 . 1 . . . . 17 THR N . 19500 1 61 . 1 1 18 18 THR H H 1 8.045 0.01 . 1 . . . . 18 THR H . 19500 1 62 . 1 1 18 18 THR HA H 1 4.32 0.01 . 1 . . . . 18 THR HA . 19500 1 63 . 1 1 18 18 THR C C 13 174.646 0.05 . 1 . . . . 18 THR C . 19500 1 64 . 1 1 18 18 THR CA C 13 62.045 0.1 . 1 . . . . 18 THR CA . 19500 1 65 . 1 1 18 18 THR CB C 13 69.665 0.1 . 1 . . . . 18 THR CB . 19500 1 66 . 1 1 18 18 THR N N 15 115.095 0.05 . 1 . . . . 18 THR N . 19500 1 67 . 1 1 19 19 GLU H H 1 8.372 0.01 . 1 . . . . 19 GLU H . 19500 1 68 . 1 1 19 19 GLU HA H 1 4.307 0.01 . 1 . . . . 19 GLU HA . 19500 1 69 . 1 1 19 19 GLU C C 13 176.529 0.05 . 1 . . . . 19 GLU C . 19500 1 70 . 1 1 19 19 GLU CA C 13 56.724 0.1 . 1 . . . . 19 GLU CA . 19500 1 71 . 1 1 19 19 GLU CB C 13 30.273 0.1 . 1 . . . . 19 GLU CB . 19500 1 72 . 1 1 19 19 GLU N N 15 122.98 0.05 . 1 . . . . 19 GLU N . 19500 1 73 . 1 1 20 20 ILE H H 1 8.115 0.01 . 1 . . . . 20 ILE H . 19500 1 74 . 1 1 20 20 ILE HA H 1 4.154 0.01 . 1 . . . . 20 ILE HA . 19500 1 75 . 1 1 20 20 ILE C C 13 176.413 0.05 . 1 . . . . 20 ILE C . 19500 1 76 . 1 1 20 20 ILE CA C 13 61.429 0.1 . 1 . . . . 20 ILE CA . 19500 1 77 . 1 1 20 20 ILE CB C 13 38.732 0.1 . 1 . . . . 20 ILE CB . 19500 1 78 . 1 1 20 20 ILE N N 15 121.365 0.05 . 1 . . . . 20 ILE N . 19500 1 79 . 1 1 21 21 SER H H 1 8.411 0.01 . 1 . . . . 21 SER H . 19500 1 80 . 1 1 21 21 SER HA H 1 4.427 0.01 . 1 . . . . 21 SER HA . 19500 1 81 . 1 1 21 21 SER C C 13 175.297 0.05 . 1 . . . . 21 SER C . 19500 1 82 . 1 1 21 21 SER CA C 13 58.814 0.1 . 1 . . . . 21 SER CA . 19500 1 83 . 1 1 21 21 SER CB C 13 63.895 0.1 . 1 . . . . 21 SER CB . 19500 1 84 . 1 1 21 21 SER N N 15 119.367 0.05 . 1 . . . . 21 SER N . 19500 1 85 . 1 1 22 22 GLY H H 1 8.522 0.01 . 1 . . . . 22 GLY H . 19500 1 86 . 1 1 22 22 GLY C C 13 174.55 0.05 . 1 . . . . 22 GLY C . 19500 1 87 . 1 1 22 22 GLY CA C 13 45.658 0.1 . 1 . . . . 22 GLY CA . 19500 1 88 . 1 1 22 22 GLY N N 15 111.158 0.05 . 1 . . . . 22 GLY N . 19500 1 89 . 1 1 23 23 ARG H H 1 8.126 0.01 . 1 . . . . 23 ARG H . 19500 1 90 . 1 1 23 23 ARG HA H 1 4.259 0.01 . 1 . . . . 23 ARG HA . 19500 1 91 . 1 1 23 23 ARG C C 13 176.537 0.05 . 1 . . . . 23 ARG C . 19500 1 92 . 1 1 23 23 ARG CA C 13 56.456 0.1 . 1 . . . . 23 ARG CA . 19500 1 93 . 1 1 23 23 ARG CB C 13 30.698 0.1 . 1 . . . . 23 ARG CB . 19500 1 94 . 1 1 23 23 ARG N N 15 120.103 0.05 . 1 . . . . 23 ARG N . 19500 1 95 . 1 1 24 24 GLU H H 1 8.656 0.01 . 1 . . . . 24 GLU H . 19500 1 96 . 1 1 24 24 GLU HA H 1 4.148 0.01 . 1 . . . . 24 GLU HA . 19500 1 97 . 1 1 24 24 GLU C C 13 176.451 0.05 . 1 . . . . 24 GLU C . 19500 1 98 . 1 1 24 24 GLU CA C 13 57.508 0.1 . 1 . . . . 24 GLU CA . 19500 1 99 . 1 1 24 24 GLU CB C 13 29.8 0.1 . 1 . . . . 24 GLU CB . 19500 1 100 . 1 1 24 24 GLU N N 15 120.706 0.05 . 1 . . . . 24 GLU N . 19500 1 101 . 1 1 25 25 ASN H H 1 8.318 0.01 . 1 . . . . 25 ASN H . 19500 1 102 . 1 1 25 25 ASN HA H 1 4.6 0.01 . 1 . . . . 25 ASN HA . 19500 1 103 . 1 1 25 25 ASN HD21 H 1 6.865 0.01 . 2 . . . . 25 ASN HD21 . 19500 1 104 . 1 1 25 25 ASN HD22 H 1 7.553 0.01 . 2 . . . . 25 ASN HD22 . 19500 1 105 . 1 1 25 25 ASN C C 13 175.222 0.05 . 1 . . . . 25 ASN C . 19500 1 106 . 1 1 25 25 ASN CA C 13 53.574 0.1 . 1 . . . . 25 ASN CA . 19500 1 107 . 1 1 25 25 ASN CB C 13 38.787 0.1 . 1 . . . . 25 ASN CB . 19500 1 108 . 1 1 25 25 ASN CG C 13 176.925 0.1 . 1 . . . . 25 ASN CG . 19500 1 109 . 1 1 25 25 ASN N N 15 118.436 0.05 . 1 . . . . 25 ASN N . 19500 1 110 . 1 1 25 25 ASN ND2 N 15 112.658 0.05 . 1 . . . . 25 ASN ND2 . 19500 1 111 . 1 1 26 26 LEU H H 1 7.977 0.01 . 1 . . . . 26 LEU H . 19500 1 112 . 1 1 26 26 LEU HA H 1 4.157 0.01 . 1 . . . . 26 LEU HA . 19500 1 113 . 1 1 26 26 LEU C C 13 177.122 0.05 . 1 . . . . 26 LEU C . 19500 1 114 . 1 1 26 26 LEU CA C 13 55.664 0.1 . 1 . . . . 26 LEU CA . 19500 1 115 . 1 1 26 26 LEU CB C 13 42.211 0.1 . 1 . . . . 26 LEU CB . 19500 1 116 . 1 1 26 26 LEU N N 15 121.552 0.05 . 1 . . . . 26 LEU N . 19500 1 117 . 1 1 27 27 TYR H H 1 7.931 0.01 . 1 . . . . 27 TYR H . 19500 1 118 . 1 1 27 27 TYR HA H 1 4.405 0.01 . 1 . . . . 27 TYR HA . 19500 1 119 . 1 1 27 27 TYR C C 13 175.612 0.05 . 1 . . . . 27 TYR C . 19500 1 120 . 1 1 27 27 TYR CA C 13 58.108 0.1 . 1 . . . . 27 TYR CA . 19500 1 121 . 1 1 27 27 TYR CB C 13 38.624 0.1 . 1 . . . . 27 TYR CB . 19500 1 122 . 1 1 27 27 TYR N N 15 119.033 0.05 . 1 . . . . 27 TYR N . 19500 1 123 . 1 1 28 28 PHE H H 1 7.88 0.01 . 1 . . . . 28 PHE H . 19500 1 124 . 1 1 28 28 PHE HA H 1 4.494 0.01 . 1 . . . . 28 PHE HA . 19500 1 125 . 1 1 28 28 PHE C C 13 175.464 0.05 . 1 . . . . 28 PHE C . 19500 1 126 . 1 1 28 28 PHE CA C 13 57.812 0.1 . 1 . . . . 28 PHE CA . 19500 1 127 . 1 1 28 28 PHE CB C 13 39.562 0.1 . 1 . . . . 28 PHE CB . 19500 1 128 . 1 1 28 28 PHE N N 15 120.281 0.05 . 1 . . . . 28 PHE N . 19500 1 129 . 1 1 29 29 GLN H H 1 8.153 0.01 . 1 . . . . 29 GLN H . 19500 1 130 . 1 1 29 29 GLN HA H 1 4.32 0.01 . 1 . . . . 29 GLN HA . 19500 1 131 . 1 1 29 29 GLN HE21 H 1 6.816 0.01 . 2 . . . . 29 GLN HE21 . 19500 1 132 . 1 1 29 29 GLN HE22 H 1 7.446 0.01 . 2 . . . . 29 GLN HE22 . 19500 1 133 . 1 1 29 29 GLN C C 13 175.755 0.05 . 1 . . . . 29 GLN C . 19500 1 134 . 1 1 29 29 GLN CA C 13 55.765 0.1 . 1 . . . . 29 GLN CA . 19500 1 135 . 1 1 29 29 GLN CB C 13 29.934 0.1 . 1 . . . . 29 GLN CB . 19500 1 136 . 1 1 29 29 GLN CG C 13 33.83 0.1 . 1 . . . . 29 GLN CG . 19500 1 137 . 1 1 29 29 GLN CD C 13 180.353 0.1 . 1 . . . . 29 GLN CD . 19500 1 138 . 1 1 29 29 GLN N N 15 121.391 0.05 . 1 . . . . 29 GLN N . 19500 1 139 . 1 1 29 29 GLN NE2 N 15 112.045 0.05 . 1 . . . . 29 GLN NE2 . 19500 1 140 . 1 1 30 30 SER H H 1 7.947 0.01 . 1 . . . . 30 SER H . 19500 1 141 . 1 1 30 30 SER N N 15 123.399 0.05 . 1 . . . . 30 SER N . 19500 1 142 . 1 1 31 31 GLY C C 13 174.311 0.05 . 1 . . . . 31 GLY C . 19500 1 143 . 1 1 31 31 GLY CA C 13 45.533 0.1 . 1 . . . . 31 GLY CA . 19500 1 144 . 1 1 32 32 SER H H 1 8.127 0.01 . 1 . . . . 32 SER H . 19500 1 145 . 1 1 32 32 SER HA H 1 4.395 0.01 . 1 . . . . 32 SER HA . 19500 1 146 . 1 1 32 32 SER C C 13 174.33 0.05 . 1 . . . . 32 SER C . 19500 1 147 . 1 1 32 32 SER CA C 13 58.503 0.1 . 1 . . . . 32 SER CA . 19500 1 148 . 1 1 32 32 SER CB C 13 63.978 0.1 . 1 . . . . 32 SER CB . 19500 1 149 . 1 1 32 32 SER N N 15 115.173 0.05 . 1 . . . . 32 SER N . 19500 1 150 . 1 1 33 33 GLU H H 1 8.44 0.01 . 1 . . . . 33 GLU H . 19500 1 151 . 1 1 33 33 GLU HA H 1 4.159 0.01 . 1 . . . . 33 GLU HA . 19500 1 152 . 1 1 33 33 GLU C C 13 175.633 0.05 . 1 . . . . 33 GLU C . 19500 1 153 . 1 1 33 33 GLU CA C 13 56.775 0.1 . 1 . . . . 33 GLU CA . 19500 1 154 . 1 1 33 33 GLU CB C 13 30.194 0.1 . 1 . . . . 33 GLU CB . 19500 1 155 . 1 1 33 33 GLU N N 15 121.887 0.05 . 1 . . . . 33 GLU N . 19500 1 156 . 1 1 34 34 PHE H H 1 8.057 0.01 . 1 . . . . 34 PHE H . 19500 1 157 . 1 1 34 34 PHE HA H 1 4.767 0.01 . 1 . . . . 34 PHE HA . 19500 1 158 . 1 1 34 34 PHE C C 13 173.717 0.05 . 1 . . . . 34 PHE C . 19500 1 159 . 1 1 34 34 PHE CA C 13 55.447 0.1 . 1 . . . . 34 PHE CA . 19500 1 160 . 1 1 34 34 PHE CB C 13 39.126 0.1 . 1 . . . . 34 PHE CB . 19500 1 161 . 1 1 34 34 PHE N N 15 120.688 0.05 . 1 . . . . 34 PHE N . 19500 1 162 . 1 1 35 35 PRO HA H 1 4.35 0.01 . 1 . . . . 35 PRO HA . 19500 1 163 . 1 1 35 35 PRO C C 13 176.306 0.05 . 1 . . . . 35 PRO C . 19500 1 164 . 1 1 35 35 PRO CA C 13 63.088 0.1 . 1 . . . . 35 PRO CA . 19500 1 165 . 1 1 35 35 PRO CB C 13 31.933 0.1 . 1 . . . . 35 PRO CB . 19500 1 166 . 1 1 36 36 ALA H H 1 8.307 0.01 . 1 . . . . 36 ALA H . 19500 1 167 . 1 1 36 36 ALA HA H 1 4.255 0.01 . 1 . . . . 36 ALA HA . 19500 1 168 . 1 1 36 36 ALA C C 13 177.54 0.05 . 1 . . . . 36 ALA C . 19500 1 169 . 1 1 36 36 ALA CA C 13 52.538 0.1 . 1 . . . . 36 ALA CA . 19500 1 170 . 1 1 36 36 ALA CB C 13 19.444 0.1 . 1 . . . . 36 ALA CB . 19500 1 171 . 1 1 36 36 ALA N N 15 124.114 0.05 . 1 . . . . 36 ALA N . 19500 1 172 . 1 1 37 37 GLU H H 1 8.269 0.01 . 1 . . . . 37 GLU H . 19500 1 173 . 1 1 37 37 GLU HA H 1 4.185 0.01 . 1 . . . . 37 GLU HA . 19500 1 174 . 1 1 37 37 GLU C C 13 176.159 0.05 . 1 . . . . 37 GLU C . 19500 1 175 . 1 1 37 37 GLU CA C 13 56.373 0.1 . 1 . . . . 37 GLU CA . 19500 1 176 . 1 1 37 37 GLU CB C 13 30.435 0.1 . 1 . . . . 37 GLU CB . 19500 1 177 . 1 1 37 37 GLU N N 15 119.437 0.05 . 1 . . . . 37 GLU N . 19500 1 178 . 1 1 38 38 THR H H 1 8.163 0.01 . 1 . . . . 38 THR H . 19500 1 179 . 1 1 38 38 THR HA H 1 4.552 0.01 . 1 . . . . 38 THR HA . 19500 1 180 . 1 1 38 38 THR C C 13 172.947 0.05 . 1 . . . . 38 THR C . 19500 1 181 . 1 1 38 38 THR CA C 13 59.584 0.1 . 1 . . . . 38 THR CA . 19500 1 182 . 1 1 38 38 THR CB C 13 69.778 0.1 . 1 . . . . 38 THR CB . 19500 1 183 . 1 1 38 38 THR N N 15 117.39 0.05 . 1 . . . . 38 THR N . 19500 1 184 . 1 1 39 39 PRO HA H 1 4.355 0.01 . 1 . . . . 39 PRO HA . 19500 1 185 . 1 1 39 39 PRO C C 13 176.635 0.05 . 1 . . . . 39 PRO C . 19500 1 186 . 1 1 39 39 PRO CA C 13 63.462 0.1 . 1 . . . . 39 PRO CA . 19500 1 187 . 1 1 39 39 PRO CB C 13 32.081 0.1 . 1 . . . . 39 PRO CB . 19500 1 188 . 1 1 40 40 SER H H 1 8.122 0.01 . 1 . . . . 40 SER H . 19500 1 189 . 1 1 40 40 SER HA H 1 4.352 0.01 . 1 . . . . 40 SER HA . 19500 1 190 . 1 1 40 40 SER C C 13 174.049 0.05 . 1 . . . . 40 SER C . 19500 1 191 . 1 1 40 40 SER CA C 13 58.115 0.1 . 1 . . . . 40 SER CA . 19500 1 192 . 1 1 40 40 SER CB C 13 63.89 0.1 . 1 . . . . 40 SER CB . 19500 1 193 . 1 1 40 40 SER N N 15 114.773 0.05 . 1 . . . . 40 SER N . 19500 1 194 . 1 1 41 41 GLY H H 1 7.814 0.01 . 1 . . . . 41 GLY H . 19500 1 195 . 1 1 41 41 GLY HA2 H 1 3.793 0.01 . 2 . . . . 41 GLY HA2 . 19500 1 196 . 1 1 41 41 GLY HA3 H 1 3.979 0.01 . 2 . . . . 41 GLY HA3 . 19500 1 197 . 1 1 41 41 GLY C C 13 172.361 0.05 . 1 . . . . 41 GLY C . 19500 1 198 . 1 1 41 41 GLY CA C 13 44.629 0.1 . 1 . . . . 41 GLY CA . 19500 1 199 . 1 1 41 41 GLY N N 15 109.482 0.05 . 1 . . . . 41 GLY N . 19500 1 200 . 1 1 42 42 TRP H H 1 8.941 0.01 . 1 . . . . 244 TRP H . 19500 1 201 . 1 1 42 42 TRP HA H 1 4.616 0.01 . 1 . . . . 244 TRP HA . 19500 1 202 . 1 1 42 42 TRP HE1 H 1 10.184 0.01 . 1 . . . . 244 TRP HE1 . 19500 1 203 . 1 1 42 42 TRP C C 13 174.464 0.05 . 1 . . . . 244 TRP C . 19500 1 204 . 1 1 42 42 TRP CA C 13 56.723 0.1 . 1 . . . . 244 TRP CA . 19500 1 205 . 1 1 42 42 TRP N N 15 122.203 0.05 . 1 . . . . 244 TRP N . 19500 1 206 . 1 1 42 42 TRP NE1 N 15 128.709 0.05 . 1 . . . . 244 TRP NE1 . 19500 1 207 . 1 1 43 43 CYS H H 1 9.068 0.01 . 1 . . . . 245 CYS H . 19500 1 208 . 1 1 43 43 CYS HA H 1 4.982 0.01 . 1 . . . . 245 CYS HA . 19500 1 209 . 1 1 43 43 CYS C C 13 173.481 0.05 . 1 . . . . 245 CYS C . 19500 1 210 . 1 1 43 43 CYS CA C 13 58.919 0.1 . 1 . . . . 245 CYS CA . 19500 1 211 . 1 1 43 43 CYS CB C 13 28.089 0.1 . 1 . . . . 245 CYS CB . 19500 1 212 . 1 1 43 43 CYS N N 15 124.062 0.05 . 1 . . . . 245 CYS N . 19500 1 213 . 1 1 44 44 ILE H H 1 9.788 0.01 . 1 . . . . 246 ILE H . 19500 1 214 . 1 1 44 44 ILE HA H 1 4.354 0.01 . 1 . . . . 246 ILE HA . 19500 1 215 . 1 1 44 44 ILE C C 13 174.509 0.05 . 1 . . . . 246 ILE C . 19500 1 216 . 1 1 44 44 ILE CA C 13 61.223 0.1 . 1 . . . . 246 ILE CA . 19500 1 217 . 1 1 44 44 ILE CB C 13 40.631 0.1 . 1 . . . . 246 ILE CB . 19500 1 218 . 1 1 44 44 ILE N N 15 132.604 0.05 . 1 . . . . 246 ILE N . 19500 1 219 . 1 1 45 45 PHE H H 1 9.331 0.01 . 1 . . . . 247 PHE H . 19500 1 220 . 1 1 45 45 PHE HA H 1 5.186 0.01 . 1 . . . . 247 PHE HA . 19500 1 221 . 1 1 45 45 PHE C C 13 173.492 0.05 . 1 . . . . 247 PHE C . 19500 1 222 . 1 1 45 45 PHE CA C 13 55.748 0.1 . 1 . . . . 247 PHE CA . 19500 1 223 . 1 1 45 45 PHE CB C 13 42.236 0.1 . 1 . . . . 247 PHE CB . 19500 1 224 . 1 1 45 45 PHE N N 15 126.889 0.05 . 1 . . . . 247 PHE N . 19500 1 225 . 1 1 46 46 ILE H H 1 8.304 0.01 . 1 . . . . 248 ILE H . 19500 1 226 . 1 1 46 46 ILE HA H 1 4.939 0.01 . 1 . . . . 248 ILE HA . 19500 1 227 . 1 1 46 46 ILE C C 13 173.39 0.05 . 1 . . . . 248 ILE C . 19500 1 228 . 1 1 46 46 ILE CA C 13 60.534 0.1 . 1 . . . . 248 ILE CA . 19500 1 229 . 1 1 46 46 ILE CB C 13 41.394 0.1 . 1 . . . . 248 ILE CB . 19500 1 230 . 1 1 46 46 ILE N N 15 123.554 0.05 . 1 . . . . 248 ILE N . 19500 1 231 . 1 1 47 47 TYR H H 1 9.21 0.01 . 1 . . . . 249 TYR H . 19500 1 232 . 1 1 47 47 TYR HA H 1 5.095 0.01 . 1 . . . . 249 TYR HA . 19500 1 233 . 1 1 47 47 TYR C C 13 174.522 0.05 . 1 . . . . 249 TYR C . 19500 1 234 . 1 1 47 47 TYR CA C 13 56.203 0.1 . 1 . . . . 249 TYR CA . 19500 1 235 . 1 1 47 47 TYR CB C 13 41.646 0.1 . 1 . . . . 249 TYR CB . 19500 1 236 . 1 1 47 47 TYR N N 15 123.913 0.05 . 1 . . . . 249 TYR N . 19500 1 237 . 1 1 48 48 ASN H H 1 7.77 0.01 . 1 . . . . 250 ASN H . 19500 1 238 . 1 1 48 48 ASN HA H 1 4.279 0.01 . 1 . . . . 250 ASN HA . 19500 1 239 . 1 1 48 48 ASN HD21 H 1 6.881 0.01 . 2 . . . . 250 ASN HD21 . 19500 1 240 . 1 1 48 48 ASN HD22 H 1 7.932 0.01 . 2 . . . . 250 ASN HD22 . 19500 1 241 . 1 1 48 48 ASN C C 13 174.501 0.05 . 1 . . . . 250 ASN C . 19500 1 242 . 1 1 48 48 ASN CA C 13 54.195 0.1 . 1 . . . . 250 ASN CA . 19500 1 243 . 1 1 48 48 ASN CB C 13 36.858 0.1 . 1 . . . . 250 ASN CB . 19500 1 244 . 1 1 48 48 ASN CG C 13 178.71 0.1 . 1 . . . . 250 ASN CG . 19500 1 245 . 1 1 48 48 ASN N N 15 115.866 0.05 . 1 . . . . 250 ASN N . 19500 1 246 . 1 1 48 48 ASN ND2 N 15 111.501 0.05 . 1 . . . . 250 ASN ND2 . 19500 1 247 . 1 1 49 49 LEU H H 1 7.305 0.01 . 1 . . . . 251 LEU H . 19500 1 248 . 1 1 49 49 LEU HA H 1 3.907 0.01 . 1 . . . . 251 LEU HA . 19500 1 249 . 1 1 49 49 LEU C C 13 178.152 0.05 . 1 . . . . 251 LEU C . 19500 1 250 . 1 1 49 49 LEU CA C 13 54.592 0.1 . 1 . . . . 251 LEU CA . 19500 1 251 . 1 1 49 49 LEU CB C 13 44.282 0.1 . 1 . . . . 251 LEU CB . 19500 1 252 . 1 1 49 49 LEU N N 15 113.664 0.05 . 1 . . . . 251 LEU N . 19500 1 253 . 1 1 50 50 GLY H H 1 8.412 0.01 . 1 . . . . 252 GLY H . 19500 1 254 . 1 1 50 50 GLY HA2 H 1 3.9 0.01 . 9 . . . . 252 GLY HA2 . 19500 1 255 . 1 1 50 50 GLY HA3 H 1 4.036 0.01 . 9 . . . . 252 GLY HA3 . 19500 1 256 . 1 1 50 50 GLY C C 13 174.377 0.05 . 1 . . . . 252 GLY C . 19500 1 257 . 1 1 50 50 GLY CA C 13 44.23 0.1 . 1 . . . . 252 GLY CA . 19500 1 258 . 1 1 50 50 GLY N N 15 107.715 0.05 . 1 . . . . 252 GLY N . 19500 1 259 . 1 1 51 51 GLN H H 1 8.529 0.01 . 1 . . . . 253 GLN H . 19500 1 260 . 1 1 51 51 GLN HA H 1 4.339 0.01 . 1 . . . . 253 GLN HA . 19500 1 261 . 1 1 51 51 GLN HE21 H 1 6.871 0.01 . 2 . . . . 253 GLN HE21 . 19500 1 262 . 1 1 51 51 GLN HE22 H 1 7.435 0.01 . 2 . . . . 253 GLN HE22 . 19500 1 263 . 1 1 51 51 GLN C C 13 176.518 0.05 . 1 . . . . 253 GLN C . 19500 1 264 . 1 1 51 51 GLN CA C 13 58.315 0.1 . 1 . . . . 253 GLN CA . 19500 1 265 . 1 1 51 51 GLN CB C 13 29.04 0.1 . 1 . . . . 253 GLN CB . 19500 1 266 . 1 1 51 51 GLN CG C 13 34.33 0.1 . 1 . . . . 253 GLN CG . 19500 1 267 . 1 1 51 51 GLN CD C 13 180.385 0.1 . 1 . . . . 253 GLN CD . 19500 1 268 . 1 1 51 51 GLN N N 15 116.163 0.05 . 1 . . . . 253 GLN N . 19500 1 269 . 1 1 51 51 GLN NE2 N 15 111.531 0.05 . 1 . . . . 253 GLN NE2 . 19500 1 270 . 1 1 52 52 ASP H H 1 8.592 0.01 . 1 . . . . 254 ASP H . 19500 1 271 . 1 1 52 52 ASP HA H 1 4.801 0.01 . 1 . . . . 254 ASP HA . 19500 1 272 . 1 1 52 52 ASP C C 13 175.989 0.05 . 1 . . . . 254 ASP C . 19500 1 273 . 1 1 52 52 ASP CA C 13 53.23 0.1 . 1 . . . . 254 ASP CA . 19500 1 274 . 1 1 52 52 ASP CB C 13 40.504 0.1 . 1 . . . . 254 ASP CB . 19500 1 275 . 1 1 52 52 ASP N N 15 116.558 0.05 . 1 . . . . 254 ASP N . 19500 1 276 . 1 1 53 53 ALA H H 1 7.181 0.01 . 1 . . . . 255 ALA H . 19500 1 277 . 1 1 53 53 ALA HA H 1 4.06 0.01 . 1 . . . . 255 ALA HA . 19500 1 278 . 1 1 53 53 ALA C C 13 175.102 0.05 . 1 . . . . 255 ALA C . 19500 1 279 . 1 1 53 53 ALA CA C 13 53.622 0.1 . 1 . . . . 255 ALA CA . 19500 1 280 . 1 1 53 53 ALA CB C 13 20.432 0.1 . 1 . . . . 255 ALA CB . 19500 1 281 . 1 1 53 53 ALA N N 15 123.284 0.05 . 1 . . . . 255 ALA N . 19500 1 282 . 1 1 54 54 ASP H H 1 7.1 0.01 . 1 . . . . 256 ASP H . 19500 1 283 . 1 1 54 54 ASP HA H 1 4.587 0.01 . 1 . . . . 256 ASP HA . 19500 1 284 . 1 1 54 54 ASP C C 13 174.738 0.05 . 1 . . . . 256 ASP C . 19500 1 285 . 1 1 54 54 ASP CA C 13 52.175 0.1 . 1 . . . . 256 ASP CA . 19500 1 286 . 1 1 54 54 ASP CB C 13 44.071 0.1 . 1 . . . . 256 ASP CB . 19500 1 287 . 1 1 54 54 ASP N N 15 116.343 0.05 . 1 . . . . 256 ASP N . 19500 1 288 . 1 1 55 55 GLU H H 1 9.653 0.01 . 1 . . . . 257 GLU H . 19500 1 289 . 1 1 55 55 GLU HA H 1 3.537 0.01 . 1 . . . . 257 GLU HA . 19500 1 290 . 1 1 55 55 GLU C C 13 177.974 0.05 . 1 . . . . 257 GLU C . 19500 1 291 . 1 1 55 55 GLU CA C 13 61.935 0.1 . 1 . . . . 257 GLU CA . 19500 1 292 . 1 1 55 55 GLU CB C 13 28.455 0.1 . 1 . . . . 257 GLU CB . 19500 1 293 . 1 1 55 55 GLU N N 15 118.907 0.05 . 1 . . . . 257 GLU N . 19500 1 294 . 1 1 56 56 GLY H H 1 8.577 0.01 . 1 . . . . 258 GLY H . 19500 1 295 . 1 1 56 56 GLY HA2 H 1 3.973 0.01 . 9 . . . . 258 GLY HA2 . 19500 1 296 . 1 1 56 56 GLY HA3 H 1 4.104 0.01 . 9 . . . . 258 GLY HA3 . 19500 1 297 . 1 1 56 56 GLY C C 13 176.846 0.05 . 1 . . . . 258 GLY C . 19500 1 298 . 1 1 56 56 GLY CA C 13 47.867 0.1 . 1 . . . . 258 GLY CA . 19500 1 299 . 1 1 56 56 GLY N N 15 106.56 0.05 . 1 . . . . 258 GLY N . 19500 1 300 . 1 1 57 57 ILE H H 1 7.739 0.01 . 1 . . . . 259 ILE H . 19500 1 301 . 1 1 57 57 ILE HA H 1 4.103 0.01 . 1 . . . . 259 ILE HA . 19500 1 302 . 1 1 57 57 ILE C C 13 177.788 0.05 . 1 . . . . 259 ILE C . 19500 1 303 . 1 1 57 57 ILE CA C 13 62.785 0.1 . 1 . . . . 259 ILE CA . 19500 1 304 . 1 1 57 57 ILE N N 15 120.851 0.05 . 1 . . . . 259 ILE N . 19500 1 305 . 1 1 58 58 LEU H H 1 7.107 0.01 . 1 . . . . 260 LEU H . 19500 1 306 . 1 1 58 58 LEU HA H 1 4.302 0.01 . 1 . . . . 260 LEU HA . 19500 1 307 . 1 1 58 58 LEU CA C 13 58.04 0.1 . 1 . . . . 260 LEU CA . 19500 1 308 . 1 1 58 58 LEU N N 15 119.771 0.05 . 1 . . . . 260 LEU N . 19500 1 309 . 1 1 59 59 TRP HE1 H 1 10.281 0.01 . 1 . . . . 261 TRP HE1 . 19500 1 310 . 1 1 59 59 TRP NE1 N 15 128.803 0.05 . 1 . . . . 261 TRP NE1 . 19500 1 311 . 1 1 60 60 GLN HE21 H 1 6.937 0.01 . 2 . . . . 262 GLN HE21 . 19500 1 312 . 1 1 60 60 GLN HE22 H 1 7.637 0.01 . 2 . . . . 262 GLN HE22 . 19500 1 313 . 1 1 60 60 GLN CG C 13 33.95 0.1 . 1 . . . . 262 GLN CG . 19500 1 314 . 1 1 60 60 GLN CD C 13 180.42 0.1 . 1 . . . . 262 GLN CD . 19500 1 315 . 1 1 60 60 GLN NE2 N 15 112.143 0.05 . 1 . . . . 262 GLN NE2 . 19500 1 316 . 1 1 61 61 MET C C 13 177.136 0.05 . 1 . . . . 263 MET C . 19500 1 317 . 1 1 61 61 MET CA C 13 58.512 0.1 . 1 . . . . 263 MET CA . 19500 1 318 . 1 1 62 62 PHE H H 1 8.211 0.01 . 1 . . . . 264 PHE H . 19500 1 319 . 1 1 62 62 PHE CA C 13 61.296 0.1 . 1 . . . . 264 PHE CA . 19500 1 320 . 1 1 62 62 PHE N N 15 113.554 0.05 . 1 . . . . 264 PHE N . 19500 1 321 . 1 1 69 69 THR HA H 1 4.633 0.01 . 1 . . . . 271 THR HA . 19500 1 322 . 1 1 69 69 THR C C 13 175.35 0.05 . 1 . . . . 271 THR C . 19500 1 323 . 1 1 69 69 THR CA C 13 61.648 0.1 . 1 . . . . 271 THR CA . 19500 1 324 . 1 1 69 69 THR CB C 13 69.637 0.1 . 1 . . . . 271 THR CB . 19500 1 325 . 1 1 70 70 ASN H H 1 7.317 0.01 . 1 . . . . 272 ASN H . 19500 1 326 . 1 1 70 70 ASN HA H 1 4.846 0.01 . 1 . . . . 272 ASN HA . 19500 1 327 . 1 1 70 70 ASN HD21 H 1 6.833 0.01 . 2 . . . . 272 ASN HD21 . 19500 1 328 . 1 1 70 70 ASN HD22 H 1 7.637 0.01 . 2 . . . . 272 ASN HD22 . 19500 1 329 . 1 1 70 70 ASN C C 13 172.252 0.05 . 1 . . . . 272 ASN C . 19500 1 330 . 1 1 70 70 ASN CA C 13 53.882 0.1 . 1 . . . . 272 ASN CA . 19500 1 331 . 1 1 70 70 ASN CB C 13 41.978 0.1 . 1 . . . . 272 ASN CB . 19500 1 332 . 1 1 70 70 ASN CG C 13 176.716 0.1 . 1 . . . . 272 ASN CG . 19500 1 333 . 1 1 70 70 ASN N N 15 118.132 0.05 . 1 . . . . 272 ASN N . 19500 1 334 . 1 1 70 70 ASN ND2 N 15 112.158 0.05 . 1 . . . . 272 ASN ND2 . 19500 1 335 . 1 1 71 71 VAL H H 1 7.905 0.01 . 1 . . . . 273 VAL H . 19500 1 336 . 1 1 71 71 VAL HA H 1 4.412 0.01 . 1 . . . . 273 VAL HA . 19500 1 337 . 1 1 71 71 VAL C C 13 174.008 0.05 . 1 . . . . 273 VAL C . 19500 1 338 . 1 1 71 71 VAL CA C 13 60.769 0.1 . 1 . . . . 273 VAL CA . 19500 1 339 . 1 1 71 71 VAL CB C 13 35.377 0.1 . 1 . . . . 273 VAL CB . 19500 1 340 . 1 1 71 71 VAL N N 15 119.234 0.05 . 1 . . . . 273 VAL N . 19500 1 341 . 1 1 72 72 LYS H H 1 8.69 0.01 . 1 . . . . 274 LYS H . 19500 1 342 . 1 1 72 72 LYS HA H 1 4.693 0.01 . 1 . . . . 274 LYS HA . 19500 1 343 . 1 1 72 72 LYS C C 13 174.57 0.05 . 1 . . . . 274 LYS C . 19500 1 344 . 1 1 72 72 LYS CA C 13 55.34 0.1 . 1 . . . . 274 LYS CA . 19500 1 345 . 1 1 72 72 LYS CB C 13 36.467 0.1 . 1 . . . . 274 LYS CB . 19500 1 346 . 1 1 72 72 LYS N N 15 124.201 0.05 . 1 . . . . 274 LYS N . 19500 1 347 . 1 1 73 73 VAL H H 1 8.601 0.01 . 1 . . . . 275 VAL H . 19500 1 348 . 1 1 73 73 VAL HA H 1 4.131 0.01 . 1 . . . . 275 VAL HA . 19500 1 349 . 1 1 73 73 VAL C C 13 174.526 0.05 . 1 . . . . 275 VAL C . 19500 1 350 . 1 1 73 73 VAL CA C 13 61.54 0.1 . 1 . . . . 275 VAL CA . 19500 1 351 . 1 1 73 73 VAL CB C 13 33.602 0.1 . 1 . . . . 275 VAL CB . 19500 1 352 . 1 1 73 73 VAL N N 15 122.895 0.05 . 1 . . . . 275 VAL N . 19500 1 353 . 1 1 74 74 ILE H H 1 7.925 0.01 . 1 . . . . 276 ILE H . 19500 1 354 . 1 1 74 74 ILE HA H 1 4.158 0.01 . 1 . . . . 276 ILE HA . 19500 1 355 . 1 1 74 74 ILE C C 13 175.707 0.05 . 1 . . . . 276 ILE C . 19500 1 356 . 1 1 74 74 ILE CA C 13 59.396 0.1 . 1 . . . . 276 ILE CA . 19500 1 357 . 1 1 74 74 ILE CB C 13 34.502 0.1 . 1 . . . . 276 ILE CB . 19500 1 358 . 1 1 74 74 ILE N N 15 126.112 0.05 . 1 . . . . 276 ILE N . 19500 1 359 . 1 1 75 75 ARG H H 1 8.672 0.01 . 1 . . . . 277 ARG H . 19500 1 360 . 1 1 75 75 ARG HA H 1 4.86 0.01 . 1 . . . . 277 ARG HA . 19500 1 361 . 1 1 75 75 ARG C C 13 175.687 0.05 . 1 . . . . 277 ARG C . 19500 1 362 . 1 1 75 75 ARG CA C 13 54.501 0.1 . 1 . . . . 277 ARG CA . 19500 1 363 . 1 1 75 75 ARG CB C 13 33.539 0.1 . 1 . . . . 277 ARG CB . 19500 1 364 . 1 1 75 75 ARG N N 15 127.214 0.05 . 1 . . . . 277 ARG N . 19500 1 365 . 1 1 76 76 ASP H H 1 8.47 0.01 . 1 . . . . 278 ASP H . 19500 1 366 . 1 1 76 76 ASP HA H 1 4.55 0.01 . 1 . . . . 278 ASP HA . 19500 1 367 . 1 1 76 76 ASP C C 13 177.386 0.05 . 1 . . . . 278 ASP C . 19500 1 368 . 1 1 76 76 ASP CA C 13 53.849 0.1 . 1 . . . . 278 ASP CA . 19500 1 369 . 1 1 76 76 ASP CB C 13 43.243 0.1 . 1 . . . . 278 ASP CB . 19500 1 370 . 1 1 76 76 ASP N N 15 121.575 0.05 . 1 . . . . 278 ASP N . 19500 1 371 . 1 1 77 77 PHE HA H 1 4.352 0.01 . 1 . . . . 279 PHE HA . 19500 1 372 . 1 1 77 77 PHE C C 13 176.388 0.05 . 1 . . . . 279 PHE C . 19500 1 373 . 1 1 77 77 PHE CA C 13 60.225 0.1 . 1 . . . . 279 PHE CA . 19500 1 374 . 1 1 77 77 PHE CB C 13 39.214 0.1 . 1 . . . . 279 PHE CB . 19500 1 375 . 1 1 78 78 ASN H H 1 8.689 0.01 . 1 . . . . 280 ASN H . 19500 1 376 . 1 1 78 78 ASN HA H 1 4.585 0.01 . 1 . . . . 280 ASN HA . 19500 1 377 . 1 1 78 78 ASN HD21 H 1 7.016 0.01 . 2 . . . . 280 ASN HD21 . 19500 1 378 . 1 1 78 78 ASN HD22 H 1 7.886 0.01 . 2 . . . . 280 ASN HD22 . 19500 1 379 . 1 1 78 78 ASN C C 13 176.821 0.05 . 1 . . . . 280 ASN C . 19500 1 380 . 1 1 78 78 ASN CA C 13 55.425 0.1 . 1 . . . . 280 ASN CA . 19500 1 381 . 1 1 78 78 ASN CB C 13 39.321 0.1 . 1 . . . . 280 ASN CB . 19500 1 382 . 1 1 78 78 ASN CG C 13 176.672 0.1 . 1 . . . . 280 ASN CG . 19500 1 383 . 1 1 78 78 ASN N N 15 115.785 0.05 . 1 . . . . 280 ASN N . 19500 1 384 . 1 1 78 78 ASN ND2 N 15 114.058 0.05 . 1 . . . . 280 ASN ND2 . 19500 1 385 . 1 1 79 79 THR H H 1 8.163 0.01 . 1 . . . . 281 THR H . 19500 1 386 . 1 1 79 79 THR HA H 1 4.386 0.01 . 1 . . . . 281 THR HA . 19500 1 387 . 1 1 79 79 THR C C 13 175.625 0.05 . 1 . . . . 281 THR C . 19500 1 388 . 1 1 79 79 THR CA C 13 61.683 0.1 . 1 . . . . 281 THR CA . 19500 1 389 . 1 1 79 79 THR CB C 13 71.05 0.1 . 1 . . . . 281 THR CB . 19500 1 390 . 1 1 79 79 THR N N 15 107.773 0.05 . 1 . . . . 281 THR N . 19500 1 391 . 1 1 80 80 ASN H H 1 8.394 0.01 . 1 . . . . 282 ASN H . 19500 1 392 . 1 1 80 80 ASN HA H 1 4.474 0.01 . 1 . . . . 282 ASN HA . 19500 1 393 . 1 1 80 80 ASN HD21 H 1 6.805 0.01 . 2 . . . . 282 ASN HD21 . 19500 1 394 . 1 1 80 80 ASN HD22 H 1 7.521 0.01 . 2 . . . . 282 ASN HD22 . 19500 1 395 . 1 1 80 80 ASN C C 13 174.327 0.05 . 1 . . . . 282 ASN C . 19500 1 396 . 1 1 80 80 ASN CA C 13 54.804 0.1 . 1 . . . . 282 ASN CA . 19500 1 397 . 1 1 80 80 ASN CB C 13 38.674 0.1 . 1 . . . . 282 ASN CB . 19500 1 398 . 1 1 80 80 ASN CG C 13 178.13 0.1 . 1 . . . . 282 ASN CG . 19500 1 399 . 1 1 80 80 ASN N N 15 117.125 0.05 . 1 . . . . 282 ASN N . 19500 1 400 . 1 1 80 80 ASN ND2 N 15 111.919 0.05 . 1 . . . . 282 ASN ND2 . 19500 1 401 . 1 1 81 81 LYS H H 1 7.729 0.01 . 1 . . . . 283 LYS H . 19500 1 402 . 1 1 81 81 LYS HA H 1 4.577 0.01 . 1 . . . . 283 LYS HA . 19500 1 403 . 1 1 81 81 LYS C C 13 176.395 0.05 . 1 . . . . 283 LYS C . 19500 1 404 . 1 1 81 81 LYS CA C 13 54.638 0.1 . 1 . . . . 283 LYS CA . 19500 1 405 . 1 1 81 81 LYS CB C 13 33.662 0.1 . 1 . . . . 283 LYS CB . 19500 1 406 . 1 1 81 81 LYS N N 15 116.77 0.05 . 1 . . . . 283 LYS N . 19500 1 407 . 1 1 82 82 CYS H H 1 8.884 0.01 . 1 . . . . 284 CYS H . 19500 1 408 . 1 1 82 82 CYS HA H 1 4.306 0.01 . 1 . . . . 284 CYS HA . 19500 1 409 . 1 1 82 82 CYS C C 13 176.084 0.05 . 1 . . . . 284 CYS C . 19500 1 410 . 1 1 82 82 CYS CA C 13 59.249 0.1 . 1 . . . . 284 CYS CA . 19500 1 411 . 1 1 82 82 CYS CB C 13 27.136 0.1 . 1 . . . . 284 CYS CB . 19500 1 412 . 1 1 82 82 CYS N N 15 121.571 0.05 . 1 . . . . 284 CYS N . 19500 1 413 . 1 1 83 83 LYS H H 1 9.096 0.01 . 1 . . . . 285 LYS H . 19500 1 414 . 1 1 83 83 LYS HA H 1 4.282 0.01 . 1 . . . . 285 LYS HA . 19500 1 415 . 1 1 83 83 LYS C C 13 175.814 0.05 . 1 . . . . 285 LYS C . 19500 1 416 . 1 1 83 83 LYS CA C 13 57.17 0.1 . 1 . . . . 285 LYS CA . 19500 1 417 . 1 1 83 83 LYS CB C 13 33.434 0.1 . 1 . . . . 285 LYS CB . 19500 1 418 . 1 1 83 83 LYS N N 15 128.639 0.05 . 1 . . . . 285 LYS N . 19500 1 419 . 1 1 84 84 GLY H H 1 8.488 0.01 . 1 . . . . 286 GLY H . 19500 1 420 . 1 1 84 84 GLY C C 13 172.798 0.05 . 1 . . . . 286 GLY C . 19500 1 421 . 1 1 84 84 GLY CA C 13 44.092 0.1 . 1 . . . . 286 GLY CA . 19500 1 422 . 1 1 84 84 GLY N N 15 107.157 0.05 . 1 . . . . 286 GLY N . 19500 1 423 . 1 1 85 85 PHE H H 1 6.773 0.01 . 1 . . . . 287 PHE H . 19500 1 424 . 1 1 85 85 PHE HA H 1 5.615 0.01 . 1 . . . . 287 PHE HA . 19500 1 425 . 1 1 85 85 PHE C C 13 173.071 0.05 . 1 . . . . 287 PHE C . 19500 1 426 . 1 1 85 85 PHE CA C 13 54.509 0.1 . 1 . . . . 287 PHE CA . 19500 1 427 . 1 1 85 85 PHE CB C 13 42.462 0.1 . 1 . . . . 287 PHE CB . 19500 1 428 . 1 1 85 85 PHE N N 15 115.567 0.05 . 1 . . . . 287 PHE N . 19500 1 429 . 1 1 86 86 GLY H H 1 8.61 0.01 . 1 . . . . 288 GLY H . 19500 1 430 . 1 1 86 86 GLY HA2 H 1 3.666 0.01 . 9 . . . . 288 GLY HA2 . 19500 1 431 . 1 1 86 86 GLY HA3 H 1 4.187 0.01 . 9 . . . . 288 GLY HA3 . 19500 1 432 . 1 1 86 86 GLY C C 13 169.335 0.05 . 1 . . . . 288 GLY C . 19500 1 433 . 1 1 86 86 GLY CA C 13 45.092 0.1 . 1 . . . . 288 GLY CA . 19500 1 434 . 1 1 86 86 GLY N N 15 105.947 0.05 . 1 . . . . 288 GLY N . 19500 1 435 . 1 1 87 87 PHE H H 1 8.947 0.01 . 1 . . . . 289 PHE H . 19500 1 436 . 1 1 87 87 PHE HA H 1 5.784 0.01 . 1 . . . . 289 PHE HA . 19500 1 437 . 1 1 87 87 PHE C C 13 174.219 0.05 . 1 . . . . 289 PHE C . 19500 1 438 . 1 1 87 87 PHE CA C 13 56.158 0.1 . 1 . . . . 289 PHE CA . 19500 1 439 . 1 1 87 87 PHE CB C 13 43.724 0.1 . 1 . . . . 289 PHE CB . 19500 1 440 . 1 1 87 87 PHE N N 15 114.298 0.05 . 1 . . . . 289 PHE N . 19500 1 441 . 1 1 88 88 VAL H H 1 8.913 0.01 . 1 . . . . 290 VAL H . 19500 1 442 . 1 1 88 88 VAL HA H 1 4.481 0.01 . 1 . . . . 290 VAL HA . 19500 1 443 . 1 1 88 88 VAL C C 13 174.341 0.05 . 1 . . . . 290 VAL C . 19500 1 444 . 1 1 88 88 VAL CA C 13 60.102 0.1 . 1 . . . . 290 VAL CA . 19500 1 445 . 1 1 88 88 VAL CB C 13 35.943 0.1 . 1 . . . . 290 VAL CB . 19500 1 446 . 1 1 88 88 VAL N N 15 119.791 0.05 . 1 . . . . 290 VAL N . 19500 1 447 . 1 1 89 89 THR H H 1 8.593 0.01 . 1 . . . . 291 THR H . 19500 1 448 . 1 1 89 89 THR HA H 1 5.281 0.01 . 1 . . . . 291 THR HA . 19500 1 449 . 1 1 89 89 THR C C 13 173.821 0.05 . 1 . . . . 291 THR C . 19500 1 450 . 1 1 89 89 THR CA C 13 61.176 0.1 . 1 . . . . 291 THR CA . 19500 1 451 . 1 1 89 89 THR CB C 13 69.794 0.1 . 1 . . . . 291 THR CB . 19500 1 452 . 1 1 89 89 THR N N 15 120.023 0.05 . 1 . . . . 291 THR N . 19500 1 453 . 1 1 90 90 MET H H 1 8.848 0.01 . 1 . . . . 292 MET H . 19500 1 454 . 1 1 90 90 MET HA H 1 5.255 0.01 . 1 . . . . 292 MET HA . 19500 1 455 . 1 1 90 90 MET C C 13 175.705 0.05 . 1 . . . . 292 MET C . 19500 1 456 . 1 1 90 90 MET CA C 13 55.059 0.1 . 1 . . . . 292 MET CA . 19500 1 457 . 1 1 90 90 MET N N 15 124.148 0.05 . 1 . . . . 292 MET N . 19500 1 458 . 1 1 91 91 THR H H 1 7.374 0.01 . 1 . . . . 293 THR H . 19500 1 459 . 1 1 91 91 THR HA H 1 4.15 0.01 . 1 . . . . 293 THR HA . 19500 1 460 . 1 1 91 91 THR C C 13 174.33 0.05 . 1 . . . . 293 THR C . 19500 1 461 . 1 1 91 91 THR CA C 13 66.116 0.1 . 1 . . . . 293 THR CA . 19500 1 462 . 1 1 91 91 THR CB C 13 69.957 0.1 . 1 . . . . 293 THR CB . 19500 1 463 . 1 1 91 91 THR N N 15 117.059 0.05 . 1 . . . . 293 THR N . 19500 1 464 . 1 1 92 92 ASN H H 1 9.932 0.01 . 1 . . . . 294 ASN H . 19500 1 465 . 1 1 92 92 ASN HA H 1 5.319 0.01 . 1 . . . . 294 ASN HA . 19500 1 466 . 1 1 92 92 ASN HD21 H 1 7.255 0.01 . 2 . . . . 294 ASN HD21 . 19500 1 467 . 1 1 92 92 ASN HD22 H 1 7.945 0.01 . 2 . . . . 294 ASN HD22 . 19500 1 468 . 1 1 92 92 ASN C C 13 174.823 0.05 . 1 . . . . 294 ASN C . 19500 1 469 . 1 1 92 92 ASN CA C 13 52.796 0.1 . 1 . . . . 294 ASN CA . 19500 1 470 . 1 1 92 92 ASN CB C 13 40.12 0.1 . 1 . . . . 294 ASN CB . 19500 1 471 . 1 1 92 92 ASN CG C 13 176.54 0.1 . 1 . . . . 294 ASN CG . 19500 1 472 . 1 1 92 92 ASN N N 15 119.975 0.05 . 1 . . . . 294 ASN N . 19500 1 473 . 1 1 92 92 ASN ND2 N 15 115.659 0.05 . 1 . . . . 294 ASN ND2 . 19500 1 474 . 1 1 93 93 TYR H H 1 9.135 0.01 . 1 . . . . 295 TYR H . 19500 1 475 . 1 1 93 93 TYR HA H 1 2.876 0.01 . 1 . . . . 295 TYR HA . 19500 1 476 . 1 1 93 93 TYR C C 13 175.832 0.05 . 1 . . . . 295 TYR C . 19500 1 477 . 1 1 93 93 TYR CA C 13 62.628 0.1 . 1 . . . . 295 TYR CA . 19500 1 478 . 1 1 93 93 TYR CB C 13 38.387 0.1 . 1 . . . . 295 TYR CB . 19500 1 479 . 1 1 93 93 TYR N N 15 128.359 0.05 . 1 . . . . 295 TYR N . 19500 1 480 . 1 1 94 94 GLU H H 1 9.083 0.01 . 1 . . . . 296 GLU H . 19500 1 481 . 1 1 94 94 GLU HA H 1 3.77 0.01 . 1 . . . . 296 GLU HA . 19500 1 482 . 1 1 94 94 GLU C C 13 179.926 0.05 . 1 . . . . 296 GLU C . 19500 1 483 . 1 1 94 94 GLU CA C 13 59.894 0.1 . 1 . . . . 296 GLU CA . 19500 1 484 . 1 1 94 94 GLU CB C 13 28.875 0.1 . 1 . . . . 296 GLU CB . 19500 1 485 . 1 1 94 94 GLU N N 15 115.484 0.05 . 1 . . . . 296 GLU N . 19500 1 486 . 1 1 95 95 GLU H H 1 7.091 0.01 . 1 . . . . 297 GLU H . 19500 1 487 . 1 1 95 95 GLU HA H 1 4.143 0.01 . 1 . . . . 297 GLU HA . 19500 1 488 . 1 1 95 95 GLU C C 13 177.735 0.05 . 1 . . . . 297 GLU C . 19500 1 489 . 1 1 95 95 GLU CA C 13 58.916 0.1 . 1 . . . . 297 GLU CA . 19500 1 490 . 1 1 95 95 GLU CB C 13 29.258 0.1 . 1 . . . . 297 GLU CB . 19500 1 491 . 1 1 95 95 GLU N N 15 119.423 0.05 . 1 . . . . 297 GLU N . 19500 1 492 . 1 1 96 96 ALA H H 1 7.95 0.01 . 1 . . . . 298 ALA H . 19500 1 493 . 1 1 96 96 ALA HA H 1 4.379 0.01 . 1 . . . . 298 ALA HA . 19500 1 494 . 1 1 96 96 ALA C C 13 179 0.05 . 1 . . . . 298 ALA C . 19500 1 495 . 1 1 96 96 ALA CA C 13 54.475 0.1 . 1 . . . . 298 ALA CA . 19500 1 496 . 1 1 96 96 ALA CB C 13 18.252 0.1 . 1 . . . . 298 ALA CB . 19500 1 497 . 1 1 96 96 ALA N N 15 122.71 0.05 . 1 . . . . 298 ALA N . 19500 1 498 . 1 1 97 97 ALA H H 1 8.696 0.01 . 1 . . . . 299 ALA H . 19500 1 499 . 1 1 97 97 ALA HA H 1 3.666 0.01 . 1 . . . . 299 ALA HA . 19500 1 500 . 1 1 97 97 ALA C C 13 181.03 0.05 . 1 . . . . 299 ALA C . 19500 1 501 . 1 1 97 97 ALA CA C 13 54.908 0.1 . 1 . . . . 299 ALA CA . 19500 1 502 . 1 1 97 97 ALA CB C 13 17.218 0.1 . 1 . . . . 299 ALA CB . 19500 1 503 . 1 1 97 97 ALA N N 15 118.223 0.05 . 1 . . . . 299 ALA N . 19500 1 504 . 1 1 98 98 MET H H 1 7.542 0.01 . 1 . . . . 300 MET H . 19500 1 505 . 1 1 98 98 MET HA H 1 4.183 0.01 . 1 . . . . 300 MET HA . 19500 1 506 . 1 1 98 98 MET C C 13 178.275 0.05 . 1 . . . . 300 MET C . 19500 1 507 . 1 1 98 98 MET CA C 13 57.868 0.1 . 1 . . . . 300 MET CA . 19500 1 508 . 1 1 98 98 MET CB C 13 32.216 0.1 . 1 . . . . 300 MET CB . 19500 1 509 . 1 1 98 98 MET N N 15 119.092 0.05 . 1 . . . . 300 MET N . 19500 1 510 . 1 1 99 99 ALA H H 1 7.986 0.01 . 1 . . . . 301 ALA H . 19500 1 511 . 1 1 99 99 ALA HA H 1 2.047 0.01 . 1 . . . . 301 ALA HA . 19500 1 512 . 1 1 99 99 ALA C C 13 179.07 0.05 . 1 . . . . 301 ALA C . 19500 1 513 . 1 1 99 99 ALA CA C 13 54.74 0.1 . 1 . . . . 301 ALA CA . 19500 1 514 . 1 1 99 99 ALA CB C 13 17.979 0.1 . 1 . . . . 301 ALA CB . 19500 1 515 . 1 1 99 99 ALA N N 15 125.25 0.05 . 1 . . . . 301 ALA N . 19500 1 516 . 1 1 100 100 ILE H H 1 8.075 0.01 . 1 . . . . 302 ILE H . 19500 1 517 . 1 1 100 100 ILE HA H 1 3.055 0.01 . 1 . . . . 302 ILE HA . 19500 1 518 . 1 1 100 100 ILE C C 13 177.445 0.05 . 1 . . . . 302 ILE C . 19500 1 519 . 1 1 100 100 ILE CA C 13 65.861 0.1 . 1 . . . . 302 ILE CA . 19500 1 520 . 1 1 100 100 ILE CB C 13 38.607 0.1 . 1 . . . . 302 ILE CB . 19500 1 521 . 1 1 100 100 ILE N N 15 117.361 0.05 . 1 . . . . 302 ILE N . 19500 1 522 . 1 1 101 101 ALA H H 1 7.614 0.01 . 1 . . . . 303 ALA H . 19500 1 523 . 1 1 101 101 ALA HA H 1 4.031 0.01 . 1 . . . . 303 ALA HA . 19500 1 524 . 1 1 101 101 ALA C C 13 180.287 0.05 . 1 . . . . 303 ALA C . 19500 1 525 . 1 1 101 101 ALA CA C 13 54.534 0.1 . 1 . . . . 303 ALA CA . 19500 1 526 . 1 1 101 101 ALA CB C 13 18.206 0.1 . 1 . . . . 303 ALA CB . 19500 1 527 . 1 1 101 101 ALA N N 15 118.784 0.05 . 1 . . . . 303 ALA N . 19500 1 528 . 1 1 102 102 SER H H 1 7.435 0.01 . 1 . . . . 304 SER H . 19500 1 529 . 1 1 102 102 SER HA H 1 4.364 0.01 . 1 . . . . 304 SER HA . 19500 1 530 . 1 1 102 102 SER C C 13 175.381 0.05 . 1 . . . . 304 SER C . 19500 1 531 . 1 1 102 102 SER CA C 13 60.908 0.1 . 1 . . . . 304 SER CA . 19500 1 532 . 1 1 102 102 SER CB C 13 64.552 0.1 . 1 . . . . 304 SER CB . 19500 1 533 . 1 1 102 102 SER N N 15 110.721 0.05 . 1 . . . . 304 SER N . 19500 1 534 . 1 1 103 103 LEU H H 1 8.122 0.01 . 1 . . . . 305 LEU H . 19500 1 535 . 1 1 103 103 LEU HA H 1 4.301 0.01 . 1 . . . . 305 LEU HA . 19500 1 536 . 1 1 103 103 LEU C C 13 177.324 0.05 . 1 . . . . 305 LEU C . 19500 1 537 . 1 1 103 103 LEU CA C 13 55.227 0.1 . 1 . . . . 305 LEU CA . 19500 1 538 . 1 1 103 103 LEU CB C 13 43.116 0.1 . 1 . . . . 305 LEU CB . 19500 1 539 . 1 1 103 103 LEU N N 15 118.888 0.05 . 1 . . . . 305 LEU N . 19500 1 540 . 1 1 104 104 ASN H H 1 8.082 0.01 . 1 . . . . 306 ASN H . 19500 1 541 . 1 1 104 104 ASN HA H 1 4.335 0.01 . 1 . . . . 306 ASN HA . 19500 1 542 . 1 1 104 104 ASN HD21 H 1 6.926 0.01 . 2 . . . . 306 ASN HD21 . 19500 1 543 . 1 1 104 104 ASN HD22 H 1 7.649 0.01 . 2 . . . . 306 ASN HD22 . 19500 1 544 . 1 1 104 104 ASN C C 13 176.765 0.05 . 1 . . . . 306 ASN C . 19500 1 545 . 1 1 104 104 ASN CA C 13 56.633 0.1 . 1 . . . . 306 ASN CA . 19500 1 546 . 1 1 104 104 ASN CB C 13 38.308 0.1 . 1 . . . . 306 ASN CB . 19500 1 547 . 1 1 104 104 ASN CG C 13 176.87 0.1 . 1 . . . . 306 ASN CG . 19500 1 548 . 1 1 104 104 ASN N N 15 117.511 0.05 . 1 . . . . 306 ASN N . 19500 1 549 . 1 1 104 104 ASN ND2 N 15 114.469 0.05 . 1 . . . . 306 ASN ND2 . 19500 1 550 . 1 1 105 105 GLY H H 1 8.609 0.01 . 1 . . . . 307 GLY H . 19500 1 551 . 1 1 105 105 GLY C C 13 173.251 0.05 . 1 . . . . 307 GLY C . 19500 1 552 . 1 1 105 105 GLY CA C 13 45.524 0.1 . 1 . . . . 307 GLY CA . 19500 1 553 . 1 1 105 105 GLY N N 15 117.14 0.05 . 1 . . . . 307 GLY N . 19500 1 554 . 1 1 106 106 TYR H H 1 7.954 0.01 . 1 . . . . 308 TYR H . 19500 1 555 . 1 1 106 106 TYR HA H 1 4.09 0.01 . 1 . . . . 308 TYR HA . 19500 1 556 . 1 1 106 106 TYR C C 13 174.098 0.05 . 1 . . . . 308 TYR C . 19500 1 557 . 1 1 106 106 TYR CA C 13 58.907 0.1 . 1 . . . . 308 TYR CA . 19500 1 558 . 1 1 106 106 TYR CB C 13 40.093 0.1 . 1 . . . . 308 TYR CB . 19500 1 559 . 1 1 106 106 TYR N N 15 123.339 0.05 . 1 . . . . 308 TYR N . 19500 1 560 . 1 1 107 107 ARG H H 1 7.578 0.01 . 1 . . . . 309 ARG H . 19500 1 561 . 1 1 107 107 ARG HA H 1 4.715 0.01 . 1 . . . . 309 ARG HA . 19500 1 562 . 1 1 107 107 ARG C C 13 173.519 0.05 . 1 . . . . 309 ARG C . 19500 1 563 . 1 1 107 107 ARG CA C 13 55.166 0.1 . 1 . . . . 309 ARG CA . 19500 1 564 . 1 1 107 107 ARG CB C 13 30.097 0.1 . 1 . . . . 309 ARG CB . 19500 1 565 . 1 1 107 107 ARG N N 15 127.225 0.05 . 1 . . . . 309 ARG N . 19500 1 566 . 1 1 108 108 LEU H H 1 8.518 0.01 . 1 . . . . 310 LEU H . 19500 1 567 . 1 1 108 108 LEU HA H 1 4.646 0.01 . 1 . . . . 310 LEU HA . 19500 1 568 . 1 1 108 108 LEU C C 13 176.593 0.05 . 1 . . . . 310 LEU C . 19500 1 569 . 1 1 108 108 LEU CA C 13 53.111 0.1 . 1 . . . . 310 LEU CA . 19500 1 570 . 1 1 108 108 LEU CB C 13 43.644 0.1 . 1 . . . . 310 LEU CB . 19500 1 571 . 1 1 108 108 LEU N N 15 130.006 0.05 . 1 . . . . 310 LEU N . 19500 1 572 . 1 1 109 109 GLY H H 1 8.998 0.01 . 1 . . . . 311 GLY H . 19500 1 573 . 1 1 109 109 GLY N N 15 118.214 0.05 . 1 . . . . 311 GLY N . 19500 1 574 . 1 1 110 110 ASP HA H 1 4.572 0.01 . 1 . . . . 312 ASP HA . 19500 1 575 . 1 1 110 110 ASP C C 13 175.507 0.05 . 1 . . . . 312 ASP C . 19500 1 576 . 1 1 110 110 ASP CA C 13 53.912 0.1 . 1 . . . . 312 ASP CA . 19500 1 577 . 1 1 110 110 ASP CB C 13 40.857 0.1 . 1 . . . . 312 ASP CB . 19500 1 578 . 1 1 111 111 LYS H H 1 7.723 0.01 . 1 . . . . 313 LYS H . 19500 1 579 . 1 1 111 111 LYS HA H 1 4.509 0.01 . 1 . . . . 313 LYS HA . 19500 1 580 . 1 1 111 111 LYS C C 13 174.727 0.05 . 1 . . . . 313 LYS C . 19500 1 581 . 1 1 111 111 LYS CA C 13 54.402 0.1 . 1 . . . . 313 LYS CA . 19500 1 582 . 1 1 111 111 LYS CB C 13 35.225 0.1 . 1 . . . . 313 LYS CB . 19500 1 583 . 1 1 111 111 LYS N N 15 119.649 0.05 . 1 . . . . 313 LYS N . 19500 1 584 . 1 1 112 112 ILE H H 1 8.123 0.01 . 1 . . . . 314 ILE H . 19500 1 585 . 1 1 112 112 ILE HA H 1 4.327 0.01 . 1 . . . . 314 ILE HA . 19500 1 586 . 1 1 112 112 ILE C C 13 176.961 0.05 . 1 . . . . 314 ILE C . 19500 1 587 . 1 1 112 112 ILE CA C 13 59.745 0.1 . 1 . . . . 314 ILE CA . 19500 1 588 . 1 1 112 112 ILE CB C 13 37.406 0.1 . 1 . . . . 314 ILE CB . 19500 1 589 . 1 1 112 112 ILE N N 15 120.711 0.05 . 1 . . . . 314 ILE N . 19500 1 590 . 1 1 113 113 LEU H H 1 9.209 0.01 . 1 . . . . 315 LEU H . 19500 1 591 . 1 1 113 113 LEU HA H 1 4.506 0.01 . 1 . . . . 315 LEU HA . 19500 1 592 . 1 1 113 113 LEU C C 13 177.466 0.05 . 1 . . . . 315 LEU C . 19500 1 593 . 1 1 113 113 LEU CA C 13 55.712 0.1 . 1 . . . . 315 LEU CA . 19500 1 594 . 1 1 113 113 LEU CB C 13 42.823 0.1 . 1 . . . . 315 LEU CB . 19500 1 595 . 1 1 113 113 LEU N N 15 128.19 0.05 . 1 . . . . 315 LEU N . 19500 1 596 . 1 1 114 114 GLN H H 1 8.114 0.01 . 1 . . . . 316 GLN H . 19500 1 597 . 1 1 114 114 GLN HA H 1 5 0.01 . 1 . . . . 316 GLN HA . 19500 1 598 . 1 1 114 114 GLN HE21 H 1 6.784 0.01 . 2 . . . . 316 GLN HE21 . 19500 1 599 . 1 1 114 114 GLN HE22 H 1 7.523 0.01 . 2 . . . . 316 GLN HE22 . 19500 1 600 . 1 1 114 114 GLN C C 13 174.423 0.05 . 1 . . . . 316 GLN C . 19500 1 601 . 1 1 114 114 GLN CA C 13 54.379 0.1 . 1 . . . . 316 GLN CA . 19500 1 602 . 1 1 114 114 GLN CB C 13 30.515 0.1 . 1 . . . . 316 GLN CB . 19500 1 603 . 1 1 114 114 GLN CG C 13 33.62 0.1 . 1 . . . . 316 GLN CG . 19500 1 604 . 1 1 114 114 GLN CD C 13 180.095 0.1 . 1 . . . . 316 GLN CD . 19500 1 605 . 1 1 114 114 GLN N N 15 122.202 0.05 . 1 . . . . 316 GLN N . 19500 1 606 . 1 1 114 114 GLN NE2 N 15 111.223 0.05 . 1 . . . . 316 GLN NE2 . 19500 1 607 . 1 1 115 115 VAL H H 1 8.755 0.01 . 1 . . . . 317 VAL H . 19500 1 608 . 1 1 115 115 VAL HA H 1 5.055 0.01 . 1 . . . . 317 VAL HA . 19500 1 609 . 1 1 115 115 VAL C C 13 173.451 0.05 . 1 . . . . 317 VAL C . 19500 1 610 . 1 1 115 115 VAL CA C 13 60.69 0.1 . 1 . . . . 317 VAL CA . 19500 1 611 . 1 1 115 115 VAL CB C 13 35.642 0.1 . 1 . . . . 317 VAL CB . 19500 1 612 . 1 1 115 115 VAL N N 15 125.172 0.05 . 1 . . . . 317 VAL N . 19500 1 613 . 1 1 116 116 ASP H H 1 8.37 0.01 . 1 . . . . 318 ASP H . 19500 1 614 . 1 1 116 116 ASP HA H 1 4.685 0.01 . 1 . . . . 318 ASP HA . 19500 1 615 . 1 1 116 116 ASP C C 13 175.054 0.05 . 1 . . . . 318 ASP C . 19500 1 616 . 1 1 116 116 ASP CA C 13 52.766 0.1 . 1 . . . . 318 ASP CA . 19500 1 617 . 1 1 116 116 ASP CB C 13 44.264 0.1 . 1 . . . . 318 ASP CB . 19500 1 618 . 1 1 116 116 ASP N N 15 122.182 0.05 . 1 . . . . 318 ASP N . 19500 1 619 . 1 1 117 117 PHE H H 1 9.38 0.01 . 1 . . . . 319 PHE H . 19500 1 620 . 1 1 117 117 PHE HA H 1 4.828 0.01 . 1 . . . . 319 PHE HA . 19500 1 621 . 1 1 117 117 PHE C C 13 177.044 0.05 . 1 . . . . 319 PHE C . 19500 1 622 . 1 1 117 117 PHE CA C 13 60.033 0.1 . 1 . . . . 319 PHE CA . 19500 1 623 . 1 1 117 117 PHE CB C 13 40.314 0.1 . 1 . . . . 319 PHE CB . 19500 1 624 . 1 1 117 117 PHE N N 15 120.365 0.05 . 1 . . . . 319 PHE N . 19500 1 625 . 1 1 118 118 LYS H H 1 8.974 0.01 . 1 . . . . 320 LYS H . 19500 1 626 . 1 1 118 118 LYS HA H 1 4.358 0.01 . 1 . . . . 320 LYS HA . 19500 1 627 . 1 1 118 118 LYS C C 13 176.4 0.05 . 1 . . . . 320 LYS C . 19500 1 628 . 1 1 118 118 LYS CA C 13 57.281 0.1 . 1 . . . . 320 LYS CA . 19500 1 629 . 1 1 118 118 LYS N N 15 122.926 0.05 . 1 . . . . 320 LYS N . 19500 1 630 . 1 1 119 119 THR H H 1 8.374 0.01 . 1 . . . . 321 THR H . 19500 1 631 . 1 1 119 119 THR N N 15 116.464 0.05 . 1 . . . . 321 THR N . 19500 1 632 . 1 1 120 120 ASN HD21 H 1 6.94 0.01 . 2 . . . . 322 ASN HD21 . 19500 1 633 . 1 1 120 120 ASN HD22 H 1 7.684 0.01 . 2 . . . . 322 ASN HD22 . 19500 1 634 . 1 1 120 120 ASN CG C 13 176.949 0.1 . 1 . . . . 322 ASN CG . 19500 1 635 . 1 1 120 120 ASN ND2 N 15 112.784 0.05 . 1 . . . . 322 ASN ND2 . 19500 1 636 . 1 1 123 123 HIS HA H 1 4.566 0.01 . 1 . . . . 325 HIS HA . 19500 1 637 . 1 1 123 123 HIS C C 13 174.225 0.05 . 1 . . . . 325 HIS C . 19500 1 638 . 1 1 123 123 HIS CA C 13 56.351 0.1 . 1 . . . . 325 HIS CA . 19500 1 639 . 1 1 123 123 HIS CB C 13 31.035 0.1 . 1 . . . . 325 HIS CB . 19500 1 640 . 1 1 124 124 LYS H H 1 7.807 0.01 . 1 . . . . 326 LYS H . 19500 1 641 . 1 1 124 124 LYS HA H 1 4.086 0.01 . 1 . . . . 326 LYS HA . 19500 1 642 . 1 1 124 124 LYS C C 13 181.103 0.05 . 1 . . . . 326 LYS C . 19500 1 643 . 1 1 124 124 LYS CA C 13 57.73 0.1 . 1 . . . . 326 LYS CA . 19500 1 644 . 1 1 124 124 LYS CB C 13 33.747 0.1 . 1 . . . . 326 LYS CB . 19500 1 645 . 1 1 124 124 LYS N N 15 127.101 0.05 . 1 . . . . 326 LYS N . 19500 1 stop_ save_