data_53441 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53441 _Entry.Title ; HEXIM1 central region BR-L-AR protein assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-24 _Entry.Accession_date 2025-11-24 _Entry.Last_release_date 2025-11-24 _Entry.Original_release_date 2025-11-24 _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 'Free Larger central region construct BR-L-AR protein only' _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 Yuan Yang . . . 0000-0002-9538-6369 53441 2 Juli Feigon . . . 0000-0003-3376-435X 53441 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53441 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 194 53441 '15N chemical shifts' 102 53441 '1H chemical shifts' 102 53441 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 . . 2025-12-16 . original BMRB . 53441 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53442 '7SK Site1 RNA bound HEXIM1 central region BR-L-AR protein assignments' 53441 BMRB 53443 '7SK Site1 RNA SL1-dI' 53441 BMRB 53444 '7SK Site1 RNA SL1-dI' 53441 BMRB 53445 '7SK Site1 RNA SL1-dI-deltaU' 53441 BMRB 53446 'Hexim1 central region BR-L' 53441 BMRB 53447 'Hexim1 RNA-binding motif basic region BR' 53441 BMRB 53448 '7SK Site4 SL1-dII RNA' 53441 BMRB 53449 '7SK Sites1,4 SL1-d RNA' 53441 BMRB 53450 '7SK Sites2,4 SL1-dIIm RNA' 53441 BMRB 53451 '7SK Site5 SL1-p RNA' 53441 BMRB 53452 '7SK Sites2,5 SL1-mp RNA' 53441 BMRB 53453 '7SK SL1-pII RNA' 53441 BMRB 53454 '7SK SL1alt-UUCG RNA' 53441 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53441 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; HEXIM1 inter-monomer autoinhibition governs 7SK RNA binding specificity and P-TEFb inactivation ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Nat. Comm.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2025 _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 Yuan Yang . . . . 53441 1 2 Maria Murrali . G. . . 53441 1 3 Sabrina Galvan . . . . 53441 1 4 Yaqiang Wang . . . . 53441 1 5 Christine Stephen . . . . 53441 1 6 Neha Ajjampore . . . . 53441 1 7 Xiaoyu Wang . . . . 53441 1 8 Juli Feigon . . . . 53441 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hexim1, RNA-binding protein, IDP, 7SK RNP, P-TEFb, Pol II pause release' 53441 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53441 _Assembly.ID 1 _Assembly.Name 'Hexim1 BR-L-AR' _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 . _Assembly.Enzyme_commission_number . _Assembly.Details 'Assigned the monomeric form, but exists as dimer, trimer and higher-order soluble oligomers in solution.' _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 BR-L-AR 1 $entity_1 . . yes native no no . . . 53441 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Hexim1 BR-L-AR is the central monomeric region of the homodimeric Hexim1 protein.' 53441 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53441 _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 ; GGQQQRQLGKKKHRRRPSKK KRHWKPYYKLTWEEKKKFDE KQSLRASRIRAEMFAKGQPV APYNTTQFLMDDHDQEEPDL KTGLYSKRAAAKSDDTSDDD FMEEGGEEDGGSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 141, G 142, G ; _Entity.Polymer_author_seq_details ; Amino acids 142 through 253 from human Hexim1. A non-native glycine remains at the N-terminus of the final full-length BR-L-AR after TEV protease cleavage. ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_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 yes NCBI NP_006451.1 . Hexim1 . . . . . . . . . . . . . . 53441 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Hexim1 is a dynamic protein component of 7SK ribonucleoprotein complex (RNP), and it inhibits the kinase activity of positive transcription elongation factor b (P-TEFb) by sequestering P-TEFb in 7SK RNP by simultaneously binding 7SK RNA and the two subunits of P-TEFb (Cdk9 and CycT1). ; 53441 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 1 141 GLY . 53441 1 2 142 GLY . 53441 1 3 143 GLN . 53441 1 4 144 GLN . 53441 1 5 145 GLN . 53441 1 6 146 ARG . 53441 1 7 147 GLN . 53441 1 8 148 LEU . 53441 1 9 149 GLY . 53441 1 10 150 LYS . 53441 1 11 151 LYS . 53441 1 12 152 LYS . 53441 1 13 153 HIS . 53441 1 14 154 ARG . 53441 1 15 155 ARG . 53441 1 16 156 ARG . 53441 1 17 157 PRO . 53441 1 18 158 SER . 53441 1 19 159 LYS . 53441 1 20 160 LYS . 53441 1 21 161 LYS . 53441 1 22 162 ARG . 53441 1 23 163 HIS . 53441 1 24 164 TRP . 53441 1 25 165 LYS . 53441 1 26 166 PRO . 53441 1 27 167 TYR . 53441 1 28 168 TYR . 53441 1 29 169 LYS . 53441 1 30 170 LEU . 53441 1 31 171 THR . 53441 1 32 172 TRP . 53441 1 33 173 GLU . 53441 1 34 174 GLU . 53441 1 35 175 LYS . 53441 1 36 176 LYS . 53441 1 37 177 LYS . 53441 1 38 178 PHE . 53441 1 39 179 ASP . 53441 1 40 180 GLU . 53441 1 41 181 LYS . 53441 1 42 182 GLN . 53441 1 43 183 SER . 53441 1 44 184 LEU . 53441 1 45 185 ARG . 53441 1 46 186 ALA . 53441 1 47 187 SER . 53441 1 48 188 ARG . 53441 1 49 189 ILE . 53441 1 50 190 ARG . 53441 1 51 191 ALA . 53441 1 52 192 GLU . 53441 1 53 193 MET . 53441 1 54 194 PHE . 53441 1 55 195 ALA . 53441 1 56 196 LYS . 53441 1 57 197 GLY . 53441 1 58 198 GLN . 53441 1 59 199 PRO . 53441 1 60 200 VAL . 53441 1 61 201 ALA . 53441 1 62 202 PRO . 53441 1 63 203 TYR . 53441 1 64 204 ASN . 53441 1 65 205 THR . 53441 1 66 206 THR . 53441 1 67 207 GLN . 53441 1 68 208 PHE . 53441 1 69 209 LEU . 53441 1 70 210 MET . 53441 1 71 211 ASP . 53441 1 72 212 ASP . 53441 1 73 213 HIS . 53441 1 74 214 ASP . 53441 1 75 215 GLN . 53441 1 76 216 GLU . 53441 1 77 217 GLU . 53441 1 78 218 PRO . 53441 1 79 219 ASP . 53441 1 80 220 LEU . 53441 1 81 221 LYS . 53441 1 82 222 THR . 53441 1 83 223 GLY . 53441 1 84 224 LEU . 53441 1 85 225 TYR . 53441 1 86 226 SER . 53441 1 87 227 LYS . 53441 1 88 228 ARG . 53441 1 89 229 ALA . 53441 1 90 230 ALA . 53441 1 91 231 ALA . 53441 1 92 232 LYS . 53441 1 93 233 SER . 53441 1 94 234 ASP . 53441 1 95 235 ASP . 53441 1 96 236 THR . 53441 1 97 237 SER . 53441 1 98 238 ASP . 53441 1 99 239 ASP . 53441 1 100 240 ASP . 53441 1 101 241 PHE . 53441 1 102 242 MET . 53441 1 103 243 GLU . 53441 1 104 244 GLU . 53441 1 105 245 GLY . 53441 1 106 246 GLY . 53441 1 107 247 GLU . 53441 1 108 248 GLU . 53441 1 109 249 ASP . 53441 1 110 250 GLY . 53441 1 111 251 GLY . 53441 1 112 252 SER . 53441 1 113 253 ASP . 53441 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 . GLY 1 1 53441 1 . GLY 2 2 53441 1 . GLN 3 3 53441 1 . GLN 4 4 53441 1 . GLN 5 5 53441 1 . ARG 6 6 53441 1 . GLN 7 7 53441 1 . LEU 8 8 53441 1 . GLY 9 9 53441 1 . LYS 10 10 53441 1 . LYS 11 11 53441 1 . LYS 12 12 53441 1 . HIS 13 13 53441 1 . ARG 14 14 53441 1 . ARG 15 15 53441 1 . ARG 16 16 53441 1 . PRO 17 17 53441 1 . SER 18 18 53441 1 . LYS 19 19 53441 1 . LYS 20 20 53441 1 . LYS 21 21 53441 1 . ARG 22 22 53441 1 . HIS 23 23 53441 1 . TRP 24 24 53441 1 . LYS 25 25 53441 1 . PRO 26 26 53441 1 . TYR 27 27 53441 1 . TYR 28 28 53441 1 . LYS 29 29 53441 1 . LEU 30 30 53441 1 . THR 31 31 53441 1 . TRP 32 32 53441 1 . GLU 33 33 53441 1 . GLU 34 34 53441 1 . LYS 35 35 53441 1 . LYS 36 36 53441 1 . LYS 37 37 53441 1 . PHE 38 38 53441 1 . ASP 39 39 53441 1 . GLU 40 40 53441 1 . LYS 41 41 53441 1 . GLN 42 42 53441 1 . SER 43 43 53441 1 . LEU 44 44 53441 1 . ARG 45 45 53441 1 . ALA 46 46 53441 1 . SER 47 47 53441 1 . ARG 48 48 53441 1 . ILE 49 49 53441 1 . ARG 50 50 53441 1 . ALA 51 51 53441 1 . GLU 52 52 53441 1 . MET 53 53 53441 1 . PHE 54 54 53441 1 . ALA 55 55 53441 1 . LYS 56 56 53441 1 . GLY 57 57 53441 1 . GLN 58 58 53441 1 . PRO 59 59 53441 1 . VAL 60 60 53441 1 . ALA 61 61 53441 1 . PRO 62 62 53441 1 . TYR 63 63 53441 1 . ASN 64 64 53441 1 . THR 65 65 53441 1 . THR 66 66 53441 1 . GLN 67 67 53441 1 . PHE 68 68 53441 1 . LEU 69 69 53441 1 . MET 70 70 53441 1 . ASP 71 71 53441 1 . ASP 72 72 53441 1 . HIS 73 73 53441 1 . ASP 74 74 53441 1 . GLN 75 75 53441 1 . GLU 76 76 53441 1 . GLU 77 77 53441 1 . PRO 78 78 53441 1 . ASP 79 79 53441 1 . LEU 80 80 53441 1 . LYS 81 81 53441 1 . THR 82 82 53441 1 . GLY 83 83 53441 1 . LEU 84 84 53441 1 . TYR 85 85 53441 1 . SER 86 86 53441 1 . LYS 87 87 53441 1 . ARG 88 88 53441 1 . ALA 89 89 53441 1 . ALA 90 90 53441 1 . ALA 91 91 53441 1 . LYS 92 92 53441 1 . SER 93 93 53441 1 . ASP 94 94 53441 1 . ASP 95 95 53441 1 . THR 96 96 53441 1 . SER 97 97 53441 1 . ASP 98 98 53441 1 . ASP 99 99 53441 1 . ASP 100 100 53441 1 . PHE 101 101 53441 1 . MET 102 102 53441 1 . GLU 103 103 53441 1 . GLU 104 104 53441 1 . GLY 105 105 53441 1 . GLY 106 106 53441 1 . GLU 107 107 53441 1 . GLU 108 108 53441 1 . ASP 109 109 53441 1 . GLY 110 110 53441 1 . GLY 111 111 53441 1 . SER 112 112 53441 1 . ASP 113 113 53441 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 53441 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53441 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 53441 _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-GOLD(DE3) . . plasmid . . pETDuet-1 . . . 53441 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53441 _Sample.ID 1 _Sample.Name 'BR-L-AR only' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Hexim1 BR-L-AR' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.07 . . mM . . . . 53441 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 53441 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 53441 1 4 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 53441 1 5 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53441 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 53441 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'BR-L-AR only sample conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 53441 1 pH 6.2 . pH 53441 1 pressure 1 . atm 53441 1 temperature 298.15 . K 53441 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53441 _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 . 53441 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53441 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53441 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53441 _Software.ID 3 _Software.Type . _Software.Name istHMS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53441 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53441 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53441 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53441 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD 600MHz spectrometer equipped with QCI HCNP cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 53441 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53441 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53441 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53441 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 53441 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Water reference' _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 H2O protons . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53441 1 H 1 H2O protons . . . . ppm 4.7546 internal direct 1.000000000 . . . . . 53441 1 N 15 H2O protons . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53441 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 53441 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Hexim1 BR-L-AR backbone assignments' _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 1 '2D 1H-15N HSQC' . . . 53441 1 2 '3D CBCA(CO)NH' . . . 53441 1 3 '3D HNCA' . . . 53441 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 4 $software_4 . . 53441 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 CA C 13 56.171 0.00 . . . . . . . 143 GLN CA . 53441 1 2 . 1 . 1 3 3 GLN CB C 13 29.430 0.00 . . . . . . . 143 GLN CB . 53441 1 3 . 1 . 1 4 4 GLN H H 1 8.543 0.00 . . . . . . . 144 GLN HN . 53441 1 4 . 1 . 1 4 4 GLN CA C 13 56.311 0.03 . . . . . . . 144 GLN CA . 53441 1 5 . 1 . 1 4 4 GLN CB C 13 29.298 0.00 . . . . . . . 144 GLN CB . 53441 1 6 . 1 . 1 4 4 GLN N N 15 121.797 0.09 . . . . . . . 144 GLN N . 53441 1 7 . 1 . 1 5 5 GLN H H 1 8.469 0.00 . . . . . . . 145 GLN HN . 53441 1 8 . 1 . 1 5 5 GLN CA C 13 56.127 0.02 . . . . . . . 145 GLN CA . 53441 1 9 . 1 . 1 5 5 GLN CB C 13 29.395 0.00 . . . . . . . 145 GLN CB . 53441 1 10 . 1 . 1 5 5 GLN N N 15 121.890 0.10 . . . . . . . 145 GLN N . 53441 1 11 . 1 . 1 6 6 ARG H H 1 8.389 0.00 . . . . . . . 146 ARG HN . 53441 1 12 . 1 . 1 6 6 ARG CB C 13 30.881 0.00 . . . . . . . 146 ARG CB . 53441 1 13 . 1 . 1 6 6 ARG N N 15 122.526 0.11 . . . . . . . 146 ARG N . 53441 1 14 . 1 . 1 7 7 GLN H H 1 8.470 0.00 . . . . . . . 147 GLN HN . 53441 1 15 . 1 . 1 7 7 GLN CA C 13 55.791 0.00 . . . . . . . 147 GLN CA . 53441 1 16 . 1 . 1 7 7 GLN CB C 13 29.293 0.00 . . . . . . . 147 GLN CB . 53441 1 17 . 1 . 1 7 7 GLN N N 15 121.719 0.09 . . . . . . . 147 GLN N . 53441 1 18 . 1 . 1 8 8 LEU H H 1 8.329 0.00 . . . . . . . 148 LEU HN . 53441 1 19 . 1 . 1 8 8 LEU CA C 13 55.496 0.06 . . . . . . . 148 LEU CA . 53441 1 20 . 1 . 1 8 8 LEU CB C 13 42.527 0.00 . . . . . . . 148 LEU CB . 53441 1 21 . 1 . 1 8 8 LEU N N 15 124.011 0.10 . . . . . . . 148 LEU N . 53441 1 22 . 1 . 1 9 9 GLY H H 1 8.422 0.00 . . . . . . . 149 GLY HN . 53441 1 23 . 1 . 1 9 9 GLY CA C 13 45.377 0.02 . . . . . . . 149 GLY CA . 53441 1 24 . 1 . 1 9 9 GLY N N 15 109.715 0.09 . . . . . . . 149 GLY N . 53441 1 25 . 1 . 1 10 10 LYS H H 1 8.154 0.00 . . . . . . . 150 LYS HN . 53441 1 26 . 1 . 1 10 10 LYS CA C 13 56.202 0.03 . . . . . . . 150 LYS CA . 53441 1 27 . 1 . 1 10 10 LYS CB C 13 33.229 0.00 . . . . . . . 150 LYS CB . 53441 1 28 . 1 . 1 10 10 LYS N N 15 121.041 0.09 . . . . . . . 150 LYS N . 53441 1 29 . 1 . 1 11 11 LYS H H 1 8.488 0.00 . . . . . . . 151 LYS HN . 53441 1 30 . 1 . 1 11 11 LYS CA C 13 55.736 0.05 . . . . . . . 151 LYS CA . 53441 1 31 . 1 . 1 11 11 LYS N N 15 120.742 0.10 . . . . . . . 151 LYS N . 53441 1 32 . 1 . 1 12 12 LYS H H 1 8.359 0.00 . . . . . . . 152 LYS HN . 53441 1 33 . 1 . 1 12 12 LYS CA C 13 55.719 0.00 . . . . . . . 152 LYS CA . 53441 1 34 . 1 . 1 12 12 LYS N N 15 122.409 0.08 . . . . . . . 152 LYS N . 53441 1 35 . 1 . 1 13 13 HIS CB C 13 30.200 0.00 . . . . . . . 153 HIS CB . 53441 1 36 . 1 . 1 14 14 ARG H H 1 8.535 0.00 . . . . . . . 154 ARG HN . 53441 1 37 . 1 . 1 14 14 ARG CA C 13 55.900 0.00 . . . . . . . 154 ARG CA . 53441 1 38 . 1 . 1 14 14 ARG CB C 13 30.998 0.00 . . . . . . . 154 ARG CB . 53441 1 39 . 1 . 1 14 14 ARG N N 15 123.454 0.10 . . . . . . . 154 ARG N . 53441 1 40 . 1 . 1 15 15 ARG H H 1 8.547 0.00 . . . . . . . 155 ARG HN . 53441 1 41 . 1 . 1 15 15 ARG CA C 13 56.090 0.00 . . . . . . . 155 ARG CA . 53441 1 42 . 1 . 1 15 15 ARG CB C 13 30.955 0.00 . . . . . . . 155 ARG CB . 53441 1 43 . 1 . 1 15 15 ARG N N 15 123.458 0.18 . . . . . . . 155 ARG N . 53441 1 44 . 1 . 1 16 16 ARG H H 1 8.5195 0.00 . . . . . . . 156 ARG H . 53441 1 45 . 1 . 1 16 16 ARG CA C 13 54.034 0.00 . . . . . . . 156 ARG CA . 53441 1 46 . 1 . 1 16 16 ARG N N 15 124.286 0.14 . . . . . . . 156 ARG N . 53441 1 47 . 1 . 1 17 17 PRO CA C 13 63.156 0.01 . . . . . . . 157 PRO CA . 53441 1 48 . 1 . 1 17 17 PRO CB C 13 32.182 0.00 . . . . . . . 157 PRO CB . 53441 1 49 . 1 . 1 18 18 SER H H 1 8.466 0.00 . . . . . . . 158 SER HN . 53441 1 50 . 1 . 1 18 18 SER CA C 13 58.297 0.06 . . . . . . . 158 SER CA . 53441 1 51 . 1 . 1 18 18 SER CB C 13 64.024 0.00 . . . . . . . 158 SER CB . 53441 1 52 . 1 . 1 18 18 SER N N 15 116.814 0.11 . . . . . . . 158 SER N . 53441 1 53 . 1 . 1 19 19 LYS H H 1 8.468 0.00 . . . . . . . 159 LYS HN . 53441 1 54 . 1 . 1 19 19 LYS CA C 13 56.427 0.02 . . . . . . . 159 LYS CA . 53441 1 55 . 1 . 1 19 19 LYS N N 15 123.841 0.13 . . . . . . . 159 LYS N . 53441 1 56 . 1 . 1 20 20 LYS H H 1 8.307 0.00 . . . . . . . 160 LYS HN . 53441 1 57 . 1 . 1 20 20 LYS CA C 13 56.486 0.00 . . . . . . . 160 LYS CA . 53441 1 58 . 1 . 1 20 20 LYS CB C 13 33.140 0.00 . . . . . . . 160 LYS CB . 53441 1 59 . 1 . 1 20 20 LYS N N 15 122.980 0.08 . . . . . . . 160 LYS N . 53441 1 60 . 1 . 1 21 21 LYS H H 1 8.288 0.00 . . . . . . . 161 LYS HN . 53441 1 61 . 1 . 1 21 21 LYS CA C 13 56.335 0.04 . . . . . . . 161 LYS CA . 53441 1 62 . 1 . 1 21 21 LYS CB C 13 33.197 0.00 . . . . . . . 161 LYS CB . 53441 1 63 . 1 . 1 21 21 LYS N N 15 122.337 0.09 . . . . . . . 161 LYS N . 53441 1 64 . 1 . 1 22 22 ARG H H 1 8.345 0.00 . . . . . . . 162 ARG HN . 53441 1 65 . 1 . 1 22 22 ARG CA C 13 56.322 0.00 . . . . . . . 162 ARG CA . 53441 1 66 . 1 . 1 22 22 ARG N N 15 122.859 0.10 . . . . . . . 162 ARG N . 53441 1 67 . 1 . 1 23 23 HIS CA C 13 55.529 0.09 . . . . . . . 163 HIS CA . 53441 1 68 . 1 . 1 23 23 HIS CB C 13 30.011 0.00 . . . . . . . 163 HIS CB . 53441 1 69 . 1 . 1 24 24 TRP H H 1 8.233 0.01 . . . . . . . 164 TRP HN . 53441 1 70 . 1 . 1 24 24 TRP CA C 13 57.636 0.08 . . . . . . . 164 TRP CA . 53441 1 71 . 1 . 1 24 24 TRP CB C 13 30.103 0.00 . . . . . . . 164 TRP CB . 53441 1 72 . 1 . 1 24 24 TRP N N 15 123.416 0.15 . . . . . . . 164 TRP N . 53441 1 73 . 1 . 1 25 25 LYS H H 1 7.866 0.00 . . . . . . . 165 LYS HN . 53441 1 74 . 1 . 1 25 25 LYS N N 15 124.792 0.09 . . . . . . . 165 LYS N . 53441 1 75 . 1 . 1 26 26 PRO CA C 13 62.963 0.00 . . . . . . . 166 PRO CA . 53441 1 76 . 1 . 1 26 26 PRO CB C 13 32.140 0.00 . . . . . . . 166 PRO CB . 53441 1 77 . 1 . 1 27 27 TYR H H 1 8.065 0.00 . . . . . . . 167 TYR HN . 53441 1 78 . 1 . 1 27 27 TYR CA C 13 59.391 0.00 . . . . . . . 167 TYR CA . 53441 1 79 . 1 . 1 27 27 TYR CB C 13 38.863 0.00 . . . . . . . 167 TYR CB . 53441 1 80 . 1 . 1 27 27 TYR N N 15 120.462 0.10 . . . . . . . 167 TYR N . 53441 1 81 . 1 . 1 28 28 TYR H H 1 7.627 0.00 . . . . . . . 168 TYR HN . 53441 1 82 . 1 . 1 28 28 TYR CA C 13 58.126 0.03 . . . . . . . 168 TYR CA . 53441 1 83 . 1 . 1 28 28 TYR CB C 13 37.709 0.00 . . . . . . . 168 TYR CB . 53441 1 84 . 1 . 1 28 28 TYR N N 15 116.200 0.12 . . . . . . . 168 TYR N . 53441 1 85 . 1 . 1 29 29 LYS H H 1 7.684 0.00 . . . . . . . 169 LYS HN . 53441 1 86 . 1 . 1 29 29 LYS CA C 13 55.870 0.07 . . . . . . . 169 LYS CA . 53441 1 87 . 1 . 1 29 29 LYS CB C 13 33.199 0.00 . . . . . . . 169 LYS CB . 53441 1 88 . 1 . 1 29 29 LYS N N 15 121.105 0.10 . . . . . . . 169 LYS N . 53441 1 89 . 1 . 1 30 30 LEU H H 1 7.582 0.00 . . . . . . . 170 LEU HN . 53441 1 90 . 1 . 1 30 30 LEU CA C 13 54.974 0.07 . . . . . . . 170 LEU CA . 53441 1 91 . 1 . 1 30 30 LEU CB C 13 42.218 0.00 . . . . . . . 170 LEU CB . 53441 1 92 . 1 . 1 30 30 LEU N N 15 122.088 0.09 . . . . . . . 170 LEU N . 53441 1 93 . 1 . 1 31 31 THR H H 1 8.587 0.00 . . . . . . . 171 THR HN . 53441 1 94 . 1 . 1 31 31 THR CA C 13 61.454 0.06 . . . . . . . 171 THR CA . 53441 1 95 . 1 . 1 31 31 THR CB C 13 70.721 0.00 . . . . . . . 171 THR CB . 53441 1 96 . 1 . 1 31 31 THR N N 15 113.843 0.09 . . . . . . . 171 THR N . 53441 1 97 . 1 . 1 32 32 TRP H H 1 8.688 0.00 . . . . . . . 172 TRP HN . 53441 1 98 . 1 . 1 32 32 TRP CA C 13 60.420 0.01 . . . . . . . 172 TRP CA . 53441 1 99 . 1 . 1 32 32 TRP CB C 13 29.016 0.00 . . . . . . . 172 TRP CB . 53441 1 100 . 1 . 1 32 32 TRP N N 15 122.051 0.11 . . . . . . . 172 TRP N . 53441 1 101 . 1 . 1 33 33 GLU H H 1 8.438 0.00 . . . . . . . 173 GLU HN . 53441 1 102 . 1 . 1 33 33 GLU CA C 13 59.192 0.00 . . . . . . . 173 GLU CA . 53441 1 103 . 1 . 1 33 33 GLU CB C 13 29.633 0.00 . . . . . . . 173 GLU CB . 53441 1 104 . 1 . 1 33 33 GLU N N 15 119.255 0.10 . . . . . . . 173 GLU N . 53441 1 105 . 1 . 1 34 34 GLU H H 1 7.734 0.00 . . . . . . . 174 GLU HN . 53441 1 106 . 1 . 1 34 34 GLU CA C 13 58.410 0.01 . . . . . . . 174 GLU CA . 53441 1 107 . 1 . 1 34 34 GLU CB C 13 30.663 0.00 . . . . . . . 174 GLU CB . 53441 1 108 . 1 . 1 34 34 GLU N N 15 120.158 0.08 . . . . . . . 174 GLU N . 53441 1 109 . 1 . 1 35 35 LYS H H 1 8.614 0.00 . . . . . . . 175 LYS HN . 53441 1 110 . 1 . 1 35 35 LYS CA C 13 59.264 0.04 . . . . . . . 175 LYS CA . 53441 1 111 . 1 . 1 35 35 LYS CB C 13 32.639 0.00 . . . . . . . 175 LYS CB . 53441 1 112 . 1 . 1 35 35 LYS N N 15 122.116 0.09 . . . . . . . 175 LYS N . 53441 1 113 . 1 . 1 36 36 LYS H H 1 7.816 0.00 . . . . . . . 176 LYS HN . 53441 1 114 . 1 . 1 36 36 LYS CA C 13 58.517 0.02 . . . . . . . 176 LYS CA . 53441 1 115 . 1 . 1 36 36 LYS CB C 13 32.259 0.00 . . . . . . . 176 LYS CB . 53441 1 116 . 1 . 1 36 36 LYS N N 15 119.353 0.11 . . . . . . . 176 LYS N . 53441 1 117 . 1 . 1 37 37 LYS H H 1 7.615 0.00 . . . . . . . 177 LYS HN . 53441 1 118 . 1 . 1 37 37 LYS CA C 13 58.183 0.00 . . . . . . . 177 LYS CA . 53441 1 119 . 1 . 1 37 37 LYS CB C 13 32.455 0.00 . . . . . . . 177 LYS CB . 53441 1 120 . 1 . 1 37 37 LYS N N 15 119.037 0.09 . . . . . . . 177 LYS N . 53441 1 121 . 1 . 1 38 38 PHE H H 1 8.205 0.00 . . . . . . . 178 PHE HN . 53441 1 122 . 1 . 1 38 38 PHE CA C 13 60.270 0.09 . . . . . . . 178 PHE CA . 53441 1 123 . 1 . 1 38 38 PHE CB C 13 39.450 0.00 . . . . . . . 178 PHE CB . 53441 1 124 . 1 . 1 38 38 PHE N N 15 121.541 0.13 . . . . . . . 178 PHE N . 53441 1 125 . 1 . 1 39 39 ASP H H 1 8.689 0.00 . . . . . . . 179 ASP HN . 53441 1 126 . 1 . 1 39 39 ASP CA C 13 56.073 0.06 . . . . . . . 179 ASP CA . 53441 1 127 . 1 . 1 39 39 ASP CB C 13 40.683 0.00 . . . . . . . 179 ASP CB . 53441 1 128 . 1 . 1 39 39 ASP N N 15 121.376 0.11 . . . . . . . 179 ASP N . 53441 1 129 . 1 . 1 40 40 GLU H H 1 8.205 0.00 . . . . . . . 180 GLU HN . 53441 1 130 . 1 . 1 40 40 GLU CA C 13 58.483 0.02 . . . . . . . 180 GLU CA . 53441 1 131 . 1 . 1 40 40 GLU CB C 13 29.871 0.00 . . . . . . . 180 GLU CB . 53441 1 132 . 1 . 1 40 40 GLU N N 15 121.535 0.11 . . . . . . . 180 GLU N . 53441 1 133 . 1 . 1 41 41 LYS H H 1 8.014 0.00 . . . . . . . 181 LYS HN . 53441 1 134 . 1 . 1 41 41 LYS CA C 13 58.224 0.08 . . . . . . . 181 LYS CA . 53441 1 135 . 1 . 1 41 41 LYS CB C 13 32.264 0.00 . . . . . . . 181 LYS CB . 53441 1 136 . 1 . 1 41 41 LYS N N 15 120.258 0.15 . . . . . . . 181 LYS N . 53441 1 137 . 1 . 1 42 42 GLN H H 1 8.193 0.00 . . . . . . . 182 GLN HN . 53441 1 138 . 1 . 1 42 42 GLN CA C 13 57.370 0.04 . . . . . . . 182 GLN CA . 53441 1 139 . 1 . 1 42 42 GLN CB C 13 28.799 0.00 . . . . . . . 182 GLN CB . 53441 1 140 . 1 . 1 42 42 GLN N N 15 119.434 0.10 . . . . . . . 182 GLN N . 53441 1 141 . 1 . 1 43 43 SER H H 1 8.162 0.00 . . . . . . . 183 SER HN . 53441 1 142 . 1 . 1 43 43 SER CA C 13 60.088 0.11 . . . . . . . 183 SER CA . 53441 1 143 . 1 . 1 43 43 SER CB C 13 63.399 0.00 . . . . . . . 183 SER CB . 53441 1 144 . 1 . 1 43 43 SER N N 15 116.039 0.08 . . . . . . . 183 SER N . 53441 1 145 . 1 . 1 44 44 LEU H H 1 8.031 0.00 . . . . . . . 184 LEU HN . 53441 1 146 . 1 . 1 44 44 LEU CA C 13 56.866 0.00 . . . . . . . 184 LEU CA . 53441 1 147 . 1 . 1 44 44 LEU CB C 13 41.955 0.00 . . . . . . . 184 LEU CB . 53441 1 148 . 1 . 1 44 44 LEU N N 15 123.588 0.09 . . . . . . . 184 LEU N . 53441 1 149 . 1 . 1 45 45 ARG H H 1 8.020 0.00 . . . . . . . 185 ARG HN . 53441 1 150 . 1 . 1 45 45 ARG CA C 13 57.763 0.00 . . . . . . . 185 ARG CA . 53441 1 151 . 1 . 1 45 45 ARG CB C 13 30.515 0.00 . . . . . . . 185 ARG CB . 53441 1 152 . 1 . 1 45 45 ARG N N 15 120.528 0.10 . . . . . . . 185 ARG N . 53441 1 153 . 1 . 1 46 46 ALA H H 1 8.110 0.01 . . . . . . . 186 ALA HN . 53441 1 154 . 1 . 1 46 46 ALA CA C 13 54.011 0.07 . . . . . . . 186 ALA CA . 53441 1 155 . 1 . 1 46 46 ALA CB C 13 18.851 0.00 . . . . . . . 186 ALA CB . 53441 1 156 . 1 . 1 46 46 ALA N N 15 123.146 0.13 . . . . . . . 186 ALA N . 53441 1 157 . 1 . 1 47 47 SER H H 1 8.124 0.00 . . . . . . . 187 SER HN . 53441 1 158 . 1 . 1 47 47 SER CA C 13 60.025 0.08 . . . . . . . 187 SER CA . 53441 1 159 . 1 . 1 47 47 SER CB C 13 63.427 0.00 . . . . . . . 187 SER CB . 53441 1 160 . 1 . 1 47 47 SER N N 15 114.161 0.10 . . . . . . . 187 SER N . 53441 1 161 . 1 . 1 48 48 ARG H H 1 8.102 0.00 . . . . . . . 188 ARG HN . 53441 1 162 . 1 . 1 48 48 ARG CA C 13 57.721 0.11 . . . . . . . 188 ARG CA . 53441 1 163 . 1 . 1 48 48 ARG CB C 13 30.176 0.00 . . . . . . . 188 ARG CB . 53441 1 164 . 1 . 1 48 48 ARG N N 15 123.260 0.09 . . . . . . . 188 ARG N . 53441 1 165 . 1 . 1 49 49 ILE H H 1 8.025 0.00 . . . . . . . 189 ILE HN . 53441 1 166 . 1 . 1 49 49 ILE CA C 13 62.938 0.07 . . . . . . . 189 ILE CA . 53441 1 167 . 1 . 1 49 49 ILE CB C 13 38.133 0.00 . . . . . . . 189 ILE CB . 53441 1 168 . 1 . 1 49 49 ILE N N 15 120.720 0.10 . . . . . . . 189 ILE N . 53441 1 169 . 1 . 1 50 50 ARG H H 1 8.124 0.00 . . . . . . . 190 ARG HN . 53441 1 170 . 1 . 1 50 50 ARG CA C 13 57.933 0.04 . . . . . . . 190 ARG CA . 53441 1 171 . 1 . 1 50 50 ARG CB C 13 30.320 0.00 . . . . . . . 190 ARG CB . 53441 1 172 . 1 . 1 50 50 ARG N N 15 122.643 0.15 . . . . . . . 190 ARG N . 53441 1 173 . 1 . 1 51 51 ALA H H 1 8.158 0.00 . . . . . . . 191 ALA HN . 53441 1 174 . 1 . 1 51 51 ALA CA C 13 53.963 0.02 . . . . . . . 191 ALA CA . 53441 1 175 . 1 . 1 51 51 ALA CB C 13 18.824 0.00 . . . . . . . 191 ALA CB . 53441 1 176 . 1 . 1 51 51 ALA N N 15 122.462 0.14 . . . . . . . 191 ALA N . 53441 1 177 . 1 . 1 52 52 GLU H H 1 8.301 0.00 . . . . . . . 192 GLU HN . 53441 1 178 . 1 . 1 52 52 GLU CA C 13 57.831 0.04 . . . . . . . 192 GLU CA . 53441 1 179 . 1 . 1 52 52 GLU CB C 13 29.805 0.00 . . . . . . . 192 GLU CB . 53441 1 180 . 1 . 1 52 52 GLU N N 15 119.099 0.07 . . . . . . . 192 GLU N . 53441 1 181 . 1 . 1 53 53 MET H H 1 8.129 0.00 . . . . . . . 193 MET HN . 53441 1 182 . 1 . 1 53 53 MET CA C 13 56.921 0.01 . . . . . . . 193 MET CA . 53441 1 183 . 1 . 1 53 53 MET CB C 13 32.526 0.00 . . . . . . . 193 MET CB . 53441 1 184 . 1 . 1 53 53 MET N N 15 119.362 0.10 . . . . . . . 193 MET N . 53441 1 185 . 1 . 1 54 54 PHE H H 1 8.080 0.00 . . . . . . . 194 PHE HN . 53441 1 186 . 1 . 1 54 54 PHE CA C 13 58.456 0.04 . . . . . . . 194 PHE CA . 53441 1 187 . 1 . 1 54 54 PHE CB C 13 39.367 0.00 . . . . . . . 194 PHE CB . 53441 1 188 . 1 . 1 54 54 PHE N N 15 119.772 0.10 . . . . . . . 194 PHE N . 53441 1 189 . 1 . 1 55 55 ALA H H 1 8.060 0.00 . . . . . . . 195 ALA HN . 53441 1 190 . 1 . 1 55 55 ALA CA C 13 53.103 0.06 . . . . . . . 195 ALA CA . 53441 1 191 . 1 . 1 55 55 ALA CB C 13 19.164 0.00 . . . . . . . 195 ALA CB . 53441 1 192 . 1 . 1 55 55 ALA N N 15 123.958 0.09 . . . . . . . 195 ALA N . 53441 1 193 . 1 . 1 56 56 LYS H H 1 8.103 0.00 . . . . . . . 196 LYS HN . 53441 1 194 . 1 . 1 56 56 LYS CA C 13 56.737 0.07 . . . . . . . 196 LYS CA . 53441 1 195 . 1 . 1 56 56 LYS CB C 13 32.813 0.00 . . . . . . . 196 LYS CB . 53441 1 196 . 1 . 1 56 56 LYS N N 15 119.174 0.09 . . . . . . . 196 LYS N . 53441 1 197 . 1 . 1 57 57 GLY H H 1 8.258 0.00 . . . . . . . 197 GLY HN . 53441 1 198 . 1 . 1 57 57 GLY CA C 13 45.292 0.07 . . . . . . . 197 GLY CA . 53441 1 199 . 1 . 1 57 57 GLY N N 15 109.452 0.10 . . . . . . . 197 GLY N . 53441 1 200 . 1 . 1 58 58 GLN H H 1 8.516 0.00 . . . . . . . 198 GLN HN . 53441 1 201 . 1 . 1 58 58 GLN CA C 13 56.195 0.00 . . . . . . . 198 GLN CA . 53441 1 202 . 1 . 1 58 58 GLN N N 15 120.358 0.08 . . . . . . . 198 GLN N . 53441 1 203 . 1 . 1 59 59 PRO CA C 13 63.118 0.02 . . . . . . . 199 PRO CA . 53441 1 204 . 1 . 1 59 59 PRO CB C 13 32.076 0.00 . . . . . . . 199 PRO CB . 53441 1 205 . 1 . 1 60 60 VAL H H 1 8.137 0.00 . . . . . . . 200 VAL HN . 53441 1 206 . 1 . 1 60 60 VAL CA C 13 61.913 0.03 . . . . . . . 200 VAL CA . 53441 1 207 . 1 . 1 60 60 VAL CB C 13 32.915 0.00 . . . . . . . 200 VAL CB . 53441 1 208 . 1 . 1 60 60 VAL N N 15 120.234 0.09 . . . . . . . 200 VAL N . 53441 1 209 . 1 . 1 61 61 ALA H H 1 8.269 0.00 . . . . . . . 201 ALA HN . 53441 1 210 . 1 . 1 61 61 ALA CA C 13 50.357 0.00 . . . . . . . 201 ALA CA . 53441 1 211 . 1 . 1 61 61 ALA N N 15 128.949 0.13 . . . . . . . 201 ALA N . 53441 1 212 . 1 . 1 62 62 PRO CA C 13 63.201 0.02 . . . . . . . 202 PRO CA . 53441 1 213 . 1 . 1 62 62 PRO CB C 13 31.892 0.00 . . . . . . . 202 PRO CB . 53441 1 214 . 1 . 1 63 63 TYR H H 1 7.939 0.00 . . . . . . . 203 TYR HN . 53441 1 215 . 1 . 1 63 63 TYR CA C 13 57.689 0.02 . . . . . . . 203 TYR CA . 53441 1 216 . 1 . 1 63 63 TYR CB C 13 38.596 0.00 . . . . . . . 203 TYR CB . 53441 1 217 . 1 . 1 63 63 TYR N N 15 119.256 0.09 . . . . . . . 203 TYR N . 53441 1 218 . 1 . 1 64 64 ASN H H 1 8.215 0.08 . . . . . . . 204 ASN HN . 53441 1 219 . 1 . 1 64 64 ASN CA C 13 53.263 0.11 . . . . . . . 204 ASN CA . 53441 1 220 . 1 . 1 64 64 ASN CB C 13 39.057 0.00 . . . . . . . 204 ASN CB . 53441 1 221 . 1 . 1 64 64 ASN N N 15 120.348 0.13 . . . . . . . 204 ASN N . 53441 1 222 . 1 . 1 65 65 THR H H 1 8.089 0.00 . . . . . . . 205 THR HN . 53441 1 223 . 1 . 1 65 65 THR CA C 13 62.331 0.05 . . . . . . . 205 THR CA . 53441 1 224 . 1 . 1 65 65 THR CB C 13 69.693 0.00 . . . . . . . 205 THR CB . 53441 1 225 . 1 . 1 65 65 THR N N 15 114.011 0.09 . . . . . . . 205 THR N . 53441 1 226 . 1 . 1 66 66 THR H H 1 8.117 0.00 . . . . . . . 206 THR HN . 53441 1 227 . 1 . 1 66 66 THR CA C 13 62.678 0.08 . . . . . . . 206 THR CA . 53441 1 228 . 1 . 1 66 66 THR CB C 13 69.563 0.00 . . . . . . . 206 THR CB . 53441 1 229 . 1 . 1 66 66 THR N N 15 115.727 0.10 . . . . . . . 206 THR N . 53441 1 230 . 1 . 1 67 67 GLN H H 1 8.177 0.00 . . . . . . . 207 GLN HN . 53441 1 231 . 1 . 1 67 67 GLN CA C 13 56.309 0.07 . . . . . . . 207 GLN CA . 53441 1 232 . 1 . 1 67 67 GLN CB C 13 29.422 0.00 . . . . . . . 207 GLN CB . 53441 1 233 . 1 . 1 67 67 GLN N N 15 122.071 0.09 . . . . . . . 207 GLN N . 53441 1 234 . 1 . 1 68 68 PHE H H 1 8.096 0.00 . . . . . . . 208 PHE HN . 53441 1 235 . 1 . 1 68 68 PHE CA C 13 57.704 0.00 . . . . . . . 208 PHE CA . 53441 1 236 . 1 . 1 68 68 PHE CB C 13 39.453 0.00 . . . . . . . 208 PHE CB . 53441 1 237 . 1 . 1 68 68 PHE N N 15 120.560 0.15 . . . . . . . 208 PHE N . 53441 1 238 . 1 . 1 69 69 LEU H H 1 8.100 0.00 . . . . . . . 209 LEU HN . 53441 1 239 . 1 . 1 69 69 LEU CA C 13 55.139 0.01 . . . . . . . 209 LEU CA . 53441 1 240 . 1 . 1 69 69 LEU CB C 13 42.516 0.00 . . . . . . . 209 LEU CB . 53441 1 241 . 1 . 1 69 69 LEU N N 15 123.097 0.09 . . . . . . . 209 LEU N . 53441 1 242 . 1 . 1 70 70 MET H H 1 8.246 0.00 . . . . . . . 210 MET HN . 53441 1 243 . 1 . 1 70 70 MET CA C 13 55.462 0.04 . . . . . . . 210 MET CA . 53441 1 244 . 1 . 1 70 70 MET CB C 13 33.030 0.00 . . . . . . . 210 MET CB . 53441 1 245 . 1 . 1 70 70 MET N N 15 120.849 0.09 . . . . . . . 210 MET N . 53441 1 246 . 1 . 1 71 71 ASP H H 1 8.279 0.00 . . . . . . . 211 ASP HN . 53441 1 247 . 1 . 1 71 71 ASP CB C 13 41.329 0.00 . . . . . . . 211 ASP CB . 53441 1 248 . 1 . 1 71 71 ASP N N 15 121.526 0.14 . . . . . . . 211 ASP N . 53441 1 249 . 1 . 1 72 72 ASP H H 1 8.271 0.00 . . . . . . . 212 ASP HN . 53441 1 250 . 1 . 1 72 72 ASP CA C 13 54.307 0.07 . . . . . . . 212 ASP CA . 53441 1 251 . 1 . 1 72 72 ASP CB C 13 41.068 0.00 . . . . . . . 212 ASP CB . 53441 1 252 . 1 . 1 72 72 ASP N N 15 120.780 0.08 . . . . . . . 212 ASP N . 53441 1 253 . 1 . 1 73 73 HIS H H 1 8.383 0.00 . . . . . . . 213 HIS HN . 53441 1 254 . 1 . 1 73 73 HIS CA C 13 55.966 0.03 . . . . . . . 213 HIS CA . 53441 1 255 . 1 . 1 73 73 HIS CB C 13 29.162 0.00 . . . . . . . 213 HIS CB . 53441 1 256 . 1 . 1 73 73 HIS N N 15 118.669 0.08 . . . . . . . 213 HIS N . 53441 1 257 . 1 . 1 74 74 ASP H H 1 8.423 0.00 . . . . . . . 214 ASP HN . 53441 1 258 . 1 . 1 74 74 ASP CA C 13 54.827 0.03 . . . . . . . 214 ASP CA . 53441 1 259 . 1 . 1 74 74 ASP N N 15 121.178 0.08 . . . . . . . 214 ASP N . 53441 1 260 . 1 . 1 75 75 GLN H H 1 8.274 0.00 . . . . . . . 215 GLN HN . 53441 1 261 . 1 . 1 75 75 GLN CA C 13 55.755 0.08 . . . . . . . 215 GLN CA . 53441 1 262 . 1 . 1 75 75 GLN CB C 13 29.565 0.00 . . . . . . . 215 GLN CB . 53441 1 263 . 1 . 1 75 75 GLN N N 15 119.939 0.11 . . . . . . . 215 GLN N . 53441 1 264 . 1 . 1 76 76 GLU H H 1 8.359 0.00 . . . . . . . 216 GLU HN . 53441 1 265 . 1 . 1 76 76 GLU CA C 13 56.401 0.07 . . . . . . . 216 GLU CA . 53441 1 266 . 1 . 1 76 76 GLU CB C 13 30.621 0.00 . . . . . . . 216 GLU CB . 53441 1 267 . 1 . 1 76 76 GLU N N 15 121.806 0.10 . . . . . . . 216 GLU N . 53441 1 268 . 1 . 1 77 77 GLU H H 1 8.410 0.00 . . . . . . . 217 GLU HN . 53441 1 269 . 1 . 1 77 77 GLU CA C 13 54.403 0.00 . . . . . . . 217 GLU CA . 53441 1 270 . 1 . 1 77 77 GLU N N 15 123.058 0.09 . . . . . . . 217 GLU N . 53441 1 271 . 1 . 1 78 78 PRO CA C 13 63.420 0.04 . . . . . . . 218 PRO CA . 53441 1 272 . 1 . 1 78 78 PRO CB C 13 32.066 0.00 . . . . . . . 218 PRO CB . 53441 1 273 . 1 . 1 79 79 ASP H H 1 8.399 0.00 . . . . . . . 219 ASP HN . 53441 1 274 . 1 . 1 79 79 ASP CA C 13 54.345 0.08 . . . . . . . 219 ASP CA . 53441 1 275 . 1 . 1 79 79 ASP CB C 13 41.135 0.00 . . . . . . . 219 ASP CB . 53441 1 276 . 1 . 1 79 79 ASP N N 15 119.977 0.08 . . . . . . . 219 ASP N . 53441 1 277 . 1 . 1 80 80 LEU H H 1 8.171 0.00 . . . . . . . 220 LEU HN . 53441 1 278 . 1 . 1 80 80 LEU CA C 13 55.762 0.02 . . . . . . . 220 LEU CA . 53441 1 279 . 1 . 1 80 80 LEU CB C 13 42.133 0.00 . . . . . . . 220 LEU CB . 53441 1 280 . 1 . 1 80 80 LEU N N 15 123.268 0.09 . . . . . . . 220 LEU N . 53441 1 281 . 1 . 1 81 81 LYS H H 1 8.347 0.00 . . . . . . . 221 LYS HN . 53441 1 282 . 1 . 1 81 81 LYS CA C 13 57.060 0.04 . . . . . . . 221 LYS CA . 53441 1 283 . 1 . 1 81 81 LYS CB C 13 32.611 0.00 . . . . . . . 221 LYS CB . 53441 1 284 . 1 . 1 81 81 LYS N N 15 120.534 0.08 . . . . . . . 221 LYS N . 53441 1 285 . 1 . 1 82 82 THR H H 1 7.985 0.00 . . . . . . . 222 THR HN . 53441 1 286 . 1 . 1 82 82 THR CA C 13 62.257 0.03 . . . . . . . 222 THR CA . 53441 1 287 . 1 . 1 82 82 THR CB C 13 69.933 0.00 . . . . . . . 222 THR CB . 53441 1 288 . 1 . 1 82 82 THR N N 15 112.649 0.09 . . . . . . . 222 THR N . 53441 1 289 . 1 . 1 83 83 GLY H H 1 8.319 0.00 . . . . . . . 223 GLY HN . 53441 1 290 . 1 . 1 83 83 GLY CA C 13 45.610 0.03 . . . . . . . 223 GLY CA . 53441 1 291 . 1 . 1 83 83 GLY N N 15 110.746 0.10 . . . . . . . 223 GLY N . 53441 1 292 . 1 . 1 84 84 LEU H H 1 7.982 0.00 . . . . . . . 224 LEU HN . 53441 1 293 . 1 . 1 84 84 LEU CA C 13 55.615 0.03 . . . . . . . 224 LEU CA . 53441 1 294 . 1 . 1 84 84 LEU CB C 13 42.551 0.00 . . . . . . . 224 LEU CB . 53441 1 295 . 1 . 1 84 84 LEU N N 15 121.528 0.08 . . . . . . . 224 LEU N . 53441 1 296 . 1 . 1 85 85 TYR H H 1 8.188 0.00 . . . . . . . 225 TYR HN . 53441 1 297 . 1 . 1 85 85 TYR CA C 13 58.019 0.05 . . . . . . . 225 TYR CA . 53441 1 298 . 1 . 1 85 85 TYR CB C 13 38.559 0.00 . . . . . . . 225 TYR CB . 53441 1 299 . 1 . 1 85 85 TYR N N 15 119.773 0.09 . . . . . . . 225 TYR N . 53441 1 300 . 1 . 1 86 86 SER H H 1 8.089 0.00 . . . . . . . 226 SER HN . 53441 1 301 . 1 . 1 86 86 SER CA C 13 58.478 0.02 . . . . . . . 226 SER CA . 53441 1 302 . 1 . 1 86 86 SER CB C 13 63.944 0.00 . . . . . . . 226 SER CB . 53441 1 303 . 1 . 1 86 86 SER N N 15 116.876 0.09 . . . . . . . 226 SER N . 53441 1 304 . 1 . 1 87 87 LYS H H 1 8.268 0.00 . . . . . . . 227 LYS HN . 53441 1 305 . 1 . 1 87 87 LYS CA C 13 56.699 0.01 . . . . . . . 227 LYS CA . 53441 1 306 . 1 . 1 87 87 LYS CB C 13 32.894 0.00 . . . . . . . 227 LYS CB . 53441 1 307 . 1 . 1 87 87 LYS N N 15 123.331 0.10 . . . . . . . 227 LYS N . 53441 1 308 . 1 . 1 88 88 ARG H H 1 8.237 0.00 . . . . . . . 228 ARG HN . 53441 1 309 . 1 . 1 88 88 ARG CA C 13 56.323 0.07 . . . . . . . 228 ARG CA . 53441 1 310 . 1 . 1 88 88 ARG CB C 13 30.890 0.00 . . . . . . . 228 ARG CB . 53441 1 311 . 1 . 1 88 88 ARG N N 15 122.063 0.10 . . . . . . . 228 ARG N . 53441 1 312 . 1 . 1 89 89 ALA H H 1 8.277 0.00 . . . . . . . 229 ALA HN . 53441 1 313 . 1 . 1 89 89 ALA CA C 13 52.569 0.10 . . . . . . . 229 ALA CA . 53441 1 314 . 1 . 1 89 89 ALA CB C 13 19.316 0.00 . . . . . . . 229 ALA CB . 53441 1 315 . 1 . 1 89 89 ALA N N 15 125.401 0.11 . . . . . . . 229 ALA N . 53441 1 316 . 1 . 1 90 90 ALA H H 1 8.170 0.00 . . . . . . . 230 ALA HN . 53441 1 317 . 1 . 1 90 90 ALA CA C 13 52.434 0.00 . . . . . . . 230 ALA CA . 53441 1 318 . 1 . 1 90 90 ALA N N 15 123.264 0.09 . . . . . . . 230 ALA N . 53441 1 319 . 1 . 1 91 91 ALA CA C 13 52.468 0.00 . . . . . . . 231 ALA CA . 53441 1 320 . 1 . 1 91 91 ALA CB C 13 19.434 0.00 . . . . . . . 231 ALA CB . 53441 1 321 . 1 . 1 92 92 LYS H H 1 8.273 0.00 . . . . . . . 232 LYS HN . 53441 1 322 . 1 . 1 92 92 LYS CA C 13 56.318 0.08 . . . . . . . 232 LYS CA . 53441 1 323 . 1 . 1 92 92 LYS CB C 13 33.152 0.00 . . . . . . . 232 LYS CB . 53441 1 324 . 1 . 1 92 92 LYS N N 15 120.809 0.08 . . . . . . . 232 LYS N . 53441 1 325 . 1 . 1 93 93 SER H H 1 8.357 0.00 . . . . . . . 233 SER HN . 53441 1 326 . 1 . 1 93 93 SER CA C 13 58.357 0.04 . . . . . . . 233 SER CA . 53441 1 327 . 1 . 1 93 93 SER CB C 13 63.973 0.00 . . . . . . . 233 SER CB . 53441 1 328 . 1 . 1 93 93 SER N N 15 117.141 0.08 . . . . . . . 233 SER N . 53441 1 329 . 1 . 1 94 94 ASP H H 1 8.377 0.00 . . . . . . . 234 ASP HN . 53441 1 330 . 1 . 1 94 94 ASP CA C 13 54.367 0.03 . . . . . . . 234 ASP CA . 53441 1 331 . 1 . 1 94 94 ASP N N 15 122.213 0.09 . . . . . . . 234 ASP N . 53441 1 332 . 1 . 1 95 95 ASP H H 1 8.278 0.00 . . . . . . . 235 ASP HN . 53441 1 333 . 1 . 1 95 95 ASP CA C 13 54.399 0.05 . . . . . . . 235 ASP CA . 53441 1 334 . 1 . 1 95 95 ASP CB C 13 41.185 0.00 . . . . . . . 235 ASP CB . 53441 1 335 . 1 . 1 95 95 ASP N N 15 120.550 0.08 . . . . . . . 235 ASP N . 53441 1 336 . 1 . 1 96 96 THR H H 1 8.151 0.00 . . . . . . . 236 THR HN . 53441 1 337 . 1 . 1 96 96 THR CA C 13 61.846 0.09 . . . . . . . 236 THR CA . 53441 1 338 . 1 . 1 96 96 THR CB C 13 69.902 0.00 . . . . . . . 236 THR CB . 53441 1 339 . 1 . 1 96 96 THR N N 15 113.983 0.08 . . . . . . . 236 THR N . 53441 1 340 . 1 . 1 97 97 SER H H 1 8.383 0.00 . . . . . . . 237 SER HN . 53441 1 341 . 1 . 1 97 97 SER CA C 13 58.639 0.03 . . . . . . . 237 SER CA . 53441 1 342 . 1 . 1 97 97 SER CB C 13 64.150 0.00 . . . . . . . 237 SER CB . 53441 1 343 . 1 . 1 97 97 SER N N 15 118.350 0.12 . . . . . . . 237 SER N . 53441 1 344 . 1 . 1 98 98 ASP H H 1 8.416 0.00 . . . . . . . 238 ASP HN . 53441 1 345 . 1 . 1 98 98 ASP N N 15 122.748 0.12 . . . . . . . 238 ASP N . 53441 1 346 . 1 . 1 99 99 ASP H H 1 8.201 0.00 . . . . . . . 239 ASP HN . 53441 1 347 . 1 . 1 99 99 ASP CA C 13 54.697 0.03 . . . . . . . 239 ASP CA . 53441 1 348 . 1 . 1 99 99 ASP CB C 13 41.266 0.00 . . . . . . . 239 ASP CB . 53441 1 349 . 1 . 1 99 99 ASP N N 15 120.310 0.10 . . . . . . . 239 ASP N . 53441 1 350 . 1 . 1 100 100 ASP H H 1 8.202 0.00 . . . . . . . 240 ASP HN . 53441 1 351 . 1 . 1 100 100 ASP CA C 13 54.490 0.00 . . . . . . . 240 ASP CA . 53441 1 352 . 1 . 1 100 100 ASP CB C 13 41.101 0.00 . . . . . . . 240 ASP CB . 53441 1 353 . 1 . 1 100 100 ASP N N 15 120.334 0.09 . . . . . . . 240 ASP N . 53441 1 354 . 1 . 1 101 101 PHE H H 1 8.067 0.00 . . . . . . . 241 PHE HN . 53441 1 355 . 1 . 1 101 101 PHE CA C 13 57.954 0.05 . . . . . . . 241 PHE CA . 53441 1 356 . 1 . 1 101 101 PHE CB C 13 39.446 0.00 . . . . . . . 241 PHE CB . 53441 1 357 . 1 . 1 101 101 PHE N N 15 119.910 0.13 . . . . . . . 241 PHE N . 53441 1 358 . 1 . 1 102 102 MET H H 1 8.134 0.00 . . . . . . . 242 MET HN . 53441 1 359 . 1 . 1 102 102 MET CA C 13 55.303 0.04 . . . . . . . 242 MET CA . 53441 1 360 . 1 . 1 102 102 MET N N 15 121.785 0.09 . . . . . . . 242 MET N . 53441 1 361 . 1 . 1 103 103 GLU H H 1 8.350 0.00 . . . . . . . 243 GLU HN . 53441 1 362 . 1 . 1 103 103 GLU CA C 13 56.473 0.00 . . . . . . . 243 GLU CA . 53441 1 363 . 1 . 1 103 103 GLU CB C 13 30.531 0.00 . . . . . . . 243 GLU CB . 53441 1 364 . 1 . 1 103 103 GLU N N 15 122.712 0.09 . . . . . . . 243 GLU N . 53441 1 365 . 1 . 1 104 104 GLU H H 1 8.508 0.00 . . . . . . . 244 GLU HN . 53441 1 366 . 1 . 1 104 104 GLU CA C 13 56.658 0.03 . . . . . . . 244 GLU CA . 53441 1 367 . 1 . 1 104 104 GLU CB C 13 30.541 0.00 . . . . . . . 244 GLU CB . 53441 1 368 . 1 . 1 104 104 GLU N N 15 122.380 0.09 . . . . . . . 244 GLU N . 53441 1 369 . 1 . 1 105 105 GLY H H 1 8.527 0.00 . . . . . . . 245 GLY HN . 53441 1 370 . 1 . 1 105 105 GLY CA C 13 45.419 0.00 . . . . . . . 245 GLY CA . 53441 1 371 . 1 . 1 105 105 GLY N N 15 110.437 0.11 . . . . . . . 245 GLY N . 53441 1 372 . 1 . 1 106 106 GLY H H 1 8.326 0.00 . . . . . . . 246 GLY HN . 53441 1 373 . 1 . 1 106 106 GLY CA C 13 45.183 0.02 . . . . . . . 246 GLY CA . 53441 1 374 . 1 . 1 106 106 GLY N N 15 108.865 0.09 . . . . . . . 246 GLY N . 53441 1 375 . 1 . 1 107 107 GLU H H 1 8.483 0.00 . . . . . . . 247 GLU HN . 53441 1 376 . 1 . 1 107 107 GLU CA C 13 56.709 0.01 . . . . . . . 247 GLU CA . 53441 1 377 . 1 . 1 107 107 GLU CB C 13 30.379 0.00 . . . . . . . 247 GLU CB . 53441 1 378 . 1 . 1 107 107 GLU N N 15 120.593 0.09 . . . . . . . 247 GLU N . 53441 1 379 . 1 . 1 108 108 GLU H H 1 8.586 0.00 . . . . . . . 248 GLU HN . 53441 1 380 . 1 . 1 108 108 GLU CA C 13 56.706 0.01 . . . . . . . 248 GLU CA . 53441 1 381 . 1 . 1 108 108 GLU CB C 13 30.253 0.00 . . . . . . . 248 GLU CB . 53441 1 382 . 1 . 1 108 108 GLU N N 15 121.768 0.09 . . . . . . . 248 GLU N . 53441 1 383 . 1 . 1 109 109 ASP H H 1 8.382 0.00 . . . . . . . 249 ASP HN . 53441 1 384 . 1 . 1 109 109 ASP CA C 13 54.417 0.01 . . . . . . . 249 ASP CA . 53441 1 385 . 1 . 1 109 109 ASP CB C 13 41.384 0.00 . . . . . . . 249 ASP CB . 53441 1 386 . 1 . 1 109 109 ASP N N 15 121.738 0.14 . . . . . . . 249 ASP N . 53441 1 387 . 1 . 1 110 110 GLY H H 1 8.399 0.00 . . . . . . . 250 GLY HN . 53441 1 388 . 1 . 1 110 110 GLY CA C 13 45.511 0.03 . . . . . . . 250 GLY CA . 53441 1 389 . 1 . 1 110 110 GLY N N 15 109.823 0.09 . . . . . . . 250 GLY N . 53441 1 390 . 1 . 1 111 111 GLY H H 1 8.340 0.00 . . . . . . . 251 GLY HN . 53441 1 391 . 1 . 1 111 111 GLY CA C 13 45.392 0.06 . . . . . . . 251 GLY CA . 53441 1 392 . 1 . 1 111 111 GLY N N 15 109.000 0.10 . . . . . . . 251 GLY N . 53441 1 393 . 1 . 1 112 112 SER H H 1 8.269 0.00 . . . . . . . 252 SER HN . 53441 1 394 . 1 . 1 112 112 SER CA C 13 58.111 0.02 . . . . . . . 252 SER CA . 53441 1 395 . 1 . 1 112 112 SER CB C 13 64.428 0.00 . . . . . . . 252 SER CB . 53441 1 396 . 1 . 1 112 112 SER N N 15 115.723 0.09 . . . . . . . 252 SER N . 53441 1 397 . 1 . 1 113 113 ASP H H 1 8.093 0.00 . . . . . . . 253 ASP HN . 53441 1 398 . 1 . 1 113 113 ASP N N 15 127.679 0.10 . . . . . . . 253 ASP N . 53441 1 stop_ save_