data_50228 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50228 _Entry.Title ; 1H, 13C and 15N resonance assignments for the microtubule binding region of the kinetoplastid kinetochore protein KKT4 145-232 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-09 _Entry.Accession_date 2020-04-09 _Entry.Last_release_date 2020-04-09 _Entry.Original_release_date 2020-04-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 '1H, 13C and 15N resonance assignments for the microtubule binding region of the kinetoplastid kinetochore protein KKT4 145-232' _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 Patryk Ludzia . . . 0000-0002-1678-6875 50228 2 Bungo Akiyoshi . . . 0000-0001-6010-394X 50228 3 Christina Redfield . . . 0000-0001-7297-7708 50228 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Oxford, Department of Biochemistry' . 50228 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50228 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 249 50228 '15N chemical shifts' 92 50228 '1H chemical shifts' 100 50228 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-11-18 2020-04-09 update BMRB 'update entry citation' 50228 1 . . 2020-07-24 2020-04-09 original author 'original release' 50228 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50215 'kinetoplastid kinetochore protein KKT4 115-174' 50228 BMRB 50229 'kinetoplastid kinetochore protein KKT4 115-343' 50228 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50228 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32696260 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1 H, 13 C and 15 N resonance assignments for the microtubule-binding domain of the kinetoplastid kinetochore protein KKT4 from Trypanosoma brucei ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 2 _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 309 _Citation.Page_last 315 _Citation.Year 2020 _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 Patryk Ludzia . . . . 50228 1 2 Bungo Akiyoshi . . . . 50228 1 3 Christina Redfield . . . . 50228 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID KKT4 50228 1 'NMR resonance assignments' 50228 1 Trypanosome 50228 1 kinetochore 50228 1 kinetoplastids 50228 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50228 _Assembly.ID 1 _Assembly.Name KKT4_145_232 _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 20671.42 _Assembly.Enzyme_commission_number . _Assembly.Details '20671.42 is molecular mass of a dimer' _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 'KKT4 145-232' 1 $entity_1 . . yes native no no . . . 50228 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'kinetochore protein' 50228 1 microtubule-binding 50228 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50228 _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 ; SMRSEPVVDTQRVLDLEEEV ARLKRTIGHLQGVVEEKESA LEKHATQHNLEVHEMKKNYE LKIKSLTQTHEAAVRKLVSA QELVTAARNY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 145R 146S 147E ; _Entity.Polymer_author_seq_details 'Residues 1-2 (143S, 144M) represent part of a remained linker 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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10335.71 _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 UniProt A0A3L6L4L8 . KKT4 . . . . . . . . . . . . . . 50228 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'kinetoplastid kinetochore protein' 50228 1 microtubule-binding 50228 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 1 143 SER . 50228 1 2 144 MET . 50228 1 3 145 ARG . 50228 1 4 146 SER . 50228 1 5 147 GLU . 50228 1 6 148 PRO . 50228 1 7 149 VAL . 50228 1 8 150 VAL . 50228 1 9 151 ASP . 50228 1 10 152 THR . 50228 1 11 153 GLN . 50228 1 12 154 ARG . 50228 1 13 155 VAL . 50228 1 14 156 LEU . 50228 1 15 157 ASP . 50228 1 16 158 LEU . 50228 1 17 159 GLU . 50228 1 18 160 GLU . 50228 1 19 161 GLU . 50228 1 20 162 VAL . 50228 1 21 163 ALA . 50228 1 22 164 ARG . 50228 1 23 165 LEU . 50228 1 24 166 LYS . 50228 1 25 167 ARG . 50228 1 26 168 THR . 50228 1 27 169 ILE . 50228 1 28 170 GLY . 50228 1 29 171 HIS . 50228 1 30 172 LEU . 50228 1 31 173 GLN . 50228 1 32 174 GLY . 50228 1 33 175 VAL . 50228 1 34 176 VAL . 50228 1 35 177 GLU . 50228 1 36 178 GLU . 50228 1 37 179 LYS . 50228 1 38 180 GLU . 50228 1 39 181 SER . 50228 1 40 182 ALA . 50228 1 41 183 LEU . 50228 1 42 184 GLU . 50228 1 43 185 LYS . 50228 1 44 186 HIS . 50228 1 45 187 ALA . 50228 1 46 188 THR . 50228 1 47 189 GLN . 50228 1 48 190 HIS . 50228 1 49 191 ASN . 50228 1 50 192 LEU . 50228 1 51 193 GLU . 50228 1 52 194 VAL . 50228 1 53 195 HIS . 50228 1 54 196 GLU . 50228 1 55 197 MET . 50228 1 56 198 LYS . 50228 1 57 199 LYS . 50228 1 58 200 ASN . 50228 1 59 201 TYR . 50228 1 60 202 GLU . 50228 1 61 203 LEU . 50228 1 62 204 LYS . 50228 1 63 205 ILE . 50228 1 64 206 LYS . 50228 1 65 207 SER . 50228 1 66 208 LEU . 50228 1 67 209 THR . 50228 1 68 210 GLN . 50228 1 69 211 THR . 50228 1 70 212 HIS . 50228 1 71 213 GLU . 50228 1 72 214 ALA . 50228 1 73 215 ALA . 50228 1 74 216 VAL . 50228 1 75 217 ARG . 50228 1 76 218 LYS . 50228 1 77 219 LEU . 50228 1 78 220 VAL . 50228 1 79 221 SER . 50228 1 80 222 ALA . 50228 1 81 223 GLN . 50228 1 82 224 GLU . 50228 1 83 225 LEU . 50228 1 84 226 VAL . 50228 1 85 227 THR . 50228 1 86 228 ALA . 50228 1 87 229 ALA . 50228 1 88 230 ARG . 50228 1 89 231 ASN . 50228 1 90 232 TYR . 50228 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 . SER 1 1 50228 1 . MET 2 2 50228 1 . ARG 3 3 50228 1 . SER 4 4 50228 1 . GLU 5 5 50228 1 . PRO 6 6 50228 1 . VAL 7 7 50228 1 . VAL 8 8 50228 1 . ASP 9 9 50228 1 . THR 10 10 50228 1 . GLN 11 11 50228 1 . ARG 12 12 50228 1 . VAL 13 13 50228 1 . LEU 14 14 50228 1 . ASP 15 15 50228 1 . LEU 16 16 50228 1 . GLU 17 17 50228 1 . GLU 18 18 50228 1 . GLU 19 19 50228 1 . VAL 20 20 50228 1 . ALA 21 21 50228 1 . ARG 22 22 50228 1 . LEU 23 23 50228 1 . LYS 24 24 50228 1 . ARG 25 25 50228 1 . THR 26 26 50228 1 . ILE 27 27 50228 1 . GLY 28 28 50228 1 . HIS 29 29 50228 1 . LEU 30 30 50228 1 . GLN 31 31 50228 1 . GLY 32 32 50228 1 . VAL 33 33 50228 1 . VAL 34 34 50228 1 . GLU 35 35 50228 1 . GLU 36 36 50228 1 . LYS 37 37 50228 1 . GLU 38 38 50228 1 . SER 39 39 50228 1 . ALA 40 40 50228 1 . LEU 41 41 50228 1 . GLU 42 42 50228 1 . LYS 43 43 50228 1 . HIS 44 44 50228 1 . ALA 45 45 50228 1 . THR 46 46 50228 1 . GLN 47 47 50228 1 . HIS 48 48 50228 1 . ASN 49 49 50228 1 . LEU 50 50 50228 1 . GLU 51 51 50228 1 . VAL 52 52 50228 1 . HIS 53 53 50228 1 . GLU 54 54 50228 1 . MET 55 55 50228 1 . LYS 56 56 50228 1 . LYS 57 57 50228 1 . ASN 58 58 50228 1 . TYR 59 59 50228 1 . GLU 60 60 50228 1 . LEU 61 61 50228 1 . LYS 62 62 50228 1 . ILE 63 63 50228 1 . LYS 64 64 50228 1 . SER 65 65 50228 1 . LEU 66 66 50228 1 . THR 67 67 50228 1 . GLN 68 68 50228 1 . THR 69 69 50228 1 . HIS 70 70 50228 1 . GLU 71 71 50228 1 . ALA 72 72 50228 1 . ALA 73 73 50228 1 . VAL 74 74 50228 1 . ARG 75 75 50228 1 . LYS 76 76 50228 1 . LEU 77 77 50228 1 . VAL 78 78 50228 1 . SER 79 79 50228 1 . ALA 80 80 50228 1 . GLN 81 81 50228 1 . GLU 82 82 50228 1 . LEU 83 83 50228 1 . VAL 84 84 50228 1 . THR 85 85 50228 1 . ALA 86 86 50228 1 . ALA 87 87 50228 1 . ARG 88 88 50228 1 . ASN 89 89 50228 1 . TYR 90 90 50228 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 50228 _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 . 5691 organism . 'Trypanosoma brucei brucei' 'Trypanosoma brucei brucei' . . Eukaryota . Trypanosoma brucei TREU927 . . . . . . . . . . Tb927.8.3680 . 50228 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 50228 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pRSF_Duet-1 . . . 50228 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50228 _Sample.ID 1 _Sample.Name 2H/13C/15N-KKT4_145_232 _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 2H/13C/15N-KKT4_145_232 '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.35 . . mM 0.02 . . . 50228 1 2 HEPES 'natural abundance' . . . . . . 25 . . mM 0 . . . 50228 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 0 . . . 50228 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM 0 . . . 50228 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50228 _Sample.ID 2 _Sample.Name 13C/15N-KKT4_145_232 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 13C/15N-KKT4_145_232 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.35 . . mM 0.02 . . . 50228 2 2 HEPES 'natural abundance' . . . . . . 25 . . mM 0 . . . 50228 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 0 . . . 50228 2 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM 0 . . . 50228 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50228 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_set1 _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' 150 . mM 50228 1 pH 7.2 0.1 pH 50228 1 pressure 1 . atm 50228 1 temperature 303.15 0.5 K 50228 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50228 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50228 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50228 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 9.7 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50228 2 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50228 _Software.ID 3 _Software.Type . _Software.Name hmsIST _Software.Version v211_64b _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50228 3 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50228 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50228 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 50228 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 750 _NMR_spectrometer.Details 'with TCI 5mm cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50228 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 950 _NMR_spectrometer.Details 'with TCI 5mm cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 50228 _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 BEST TROSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 1 2 '2D BEST TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 1 3 '2D BEST TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50228 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 1 6 '3D BT HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50228 1 7 '3D BT HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 1 8 '3D BT HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 1 9 '3D BT HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 1 10 '3D BT HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 1 11 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50228 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 50228 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.0 internal direct 1 . . . . . 50228 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 50228 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.101329 . . . . . 50228 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 50228 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 BEST TROSY' . . . 50228 1 2 '2D BEST TROSY' . . . 50228 1 3 '2D BEST TROSY' . . . 50228 1 4 '3D 1H-15N TOCSY' . . . 50228 1 5 '3D 1H-15N NOESY' . . . 50228 1 6 '3D BT HNCA' . . . 50228 1 7 '3D BT HN(CO)CACB' . . . 50228 1 8 '3D BT HNCACB' . . . 50228 1 9 '3D BT HNCO' . . . 50228 1 10 '3D BT HN(CA)CO' . . . 50228 1 11 '2D 1H-13C HSQC aliphatic' . . . 50228 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 1 $software_1 . . 50228 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 ARG H H 1 8.417 0.002 . 1 . . . . . 145 ARG H . 50228 1 2 . 1 . 1 3 3 ARG N N 15 122.510 0.020 . 1 . . . . . 145 ARG N . 50228 1 3 . 1 . 1 4 4 SER H H 1 8.366 0.002 . 1 . . . . . 146 SER H . 50228 1 4 . 1 . 1 4 4 SER C C 13 174.004 0.020 . 1 . . . . . 146 SER C . 50228 1 5 . 1 . 1 4 4 SER CA C 13 57.770 0.020 . 1 . . . . . 146 SER CA . 50228 1 6 . 1 . 1 4 4 SER CB C 13 63.523 0.016 . 1 . . . . . 146 SER CB . 50228 1 7 . 1 . 1 4 4 SER N N 15 117.665 0.020 . 1 . . . . . 146 SER N . 50228 1 8 . 1 . 1 5 5 GLU H H 1 8.326 0.001 . 1 . . . . . 147 GLU H . 50228 1 9 . 1 . 1 5 5 GLU C C 13 174.458 0.020 . 1 . . . . . 147 GLU C . 50228 1 10 . 1 . 1 5 5 GLU CA C 13 53.970 0.020 . 1 . . . . . 147 GLU CA . 50228 1 11 . 1 . 1 5 5 GLU CB C 13 29.016 0.020 . 1 . . . . . 147 GLU CB . 50228 1 12 . 1 . 1 5 5 GLU N N 15 123.860 0.018 . 1 . . . . . 147 GLU N . 50228 1 13 . 1 . 1 6 6 PRO C C 13 176.690 0.020 . 1 . . . . . 148 PRO C . 50228 1 14 . 1 . 1 6 6 PRO CA C 13 62.720 0.020 . 1 . . . . . 148 PRO CA . 50228 1 15 . 1 . 1 6 6 PRO CB C 13 31.204 0.020 . 1 . . . . . 148 PRO CB . 50228 1 16 . 1 . 1 7 7 VAL H H 1 8.236 0.001 . 1 . . . . . 149 VAL H . 50228 1 17 . 1 . 1 7 7 VAL C C 13 176.230 0.016 . 1 . . . . . 149 VAL C . 50228 1 18 . 1 . 1 7 7 VAL CA C 13 61.782 0.046 . 1 . . . . . 149 VAL CA . 50228 1 19 . 1 . 1 7 7 VAL CB C 13 32.001 0.020 . 1 . . . . . 149 VAL CB . 50228 1 20 . 1 . 1 7 7 VAL N N 15 120.786 0.014 . 1 . . . . . 149 VAL N . 50228 1 21 . 1 . 1 8 8 VAL H H 1 8.231 0.001 . 1 . . . . . 150 VAL H . 50228 1 22 . 1 . 1 8 8 VAL C C 13 175.528 0.008 . 1 . . . . . 150 VAL C . 50228 1 23 . 1 . 1 8 8 VAL CA C 13 61.714 0.022 . 1 . . . . . 150 VAL CA . 50228 1 24 . 1 . 1 8 8 VAL CB C 13 32.059 0.005 . 1 . . . . . 150 VAL CB . 50228 1 25 . 1 . 1 8 8 VAL N N 15 123.721 0.007 . 1 . . . . . 150 VAL N . 50228 1 26 . 1 . 1 9 9 ASP H H 1 8.255 0.001 . 1 . . . . . 151 ASP H . 50228 1 27 . 1 . 1 9 9 ASP C C 13 176.511 0.001 . 1 . . . . . 151 ASP C . 50228 1 28 . 1 . 1 9 9 ASP CA C 13 53.730 0.005 . 1 . . . . . 151 ASP CA . 50228 1 29 . 1 . 1 9 9 ASP CB C 13 40.826 0.030 . 1 . . . . . 151 ASP CB . 50228 1 30 . 1 . 1 9 9 ASP N N 15 124.423 0.036 . 1 . . . . . 151 ASP N . 50228 1 31 . 1 . 1 10 10 THR H H 1 8.062 0.001 . 1 . . . . . 152 THR H . 50228 1 32 . 1 . 1 10 10 THR C C 13 175.888 0.013 . 1 . . . . . 152 THR C . 50228 1 33 . 1 . 1 10 10 THR CA C 13 64.060 0.013 . 1 . . . . . 152 THR CA . 50228 1 34 . 1 . 1 10 10 THR CB C 13 68.636 0.015 . 1 . . . . . 152 THR CB . 50228 1 35 . 1 . 1 10 10 THR N N 15 115.005 0.028 . 1 . . . . . 152 THR N . 50228 1 36 . 1 . 1 11 11 GLN H H 1 8.297 0.001 . 1 . . . . . 153 GLN H . 50228 1 37 . 1 . 1 11 11 GLN HE21 H 1 7.913 0.005 . 1 . . . . . 153 GLN HE21 . 50228 1 38 . 1 . 1 11 11 GLN HE22 H 1 6.869 0.005 . 1 . . . . . 153 GLN HE22 . 50228 1 39 . 1 . 1 11 11 GLN C C 13 176.892 0.005 . 1 . . . . . 153 GLN C . 50228 1 40 . 1 . 1 11 11 GLN CA C 13 57.477 0.012 . 1 . . . . . 153 GLN CA . 50228 1 41 . 1 . 1 11 11 GLN CB C 13 27.740 0.012 . 1 . . . . . 153 GLN CB . 50228 1 42 . 1 . 1 11 11 GLN N N 15 121.548 0.021 . 1 . . . . . 153 GLN N . 50228 1 43 . 1 . 1 11 11 GLN NE2 N 15 115.993 0.020 . 1 . . . . . 153 GLN NE2 . 50228 1 44 . 1 . 1 12 12 ARG H H 1 7.915 0.002 . 1 . . . . . 154 ARG H . 50228 1 45 . 1 . 1 12 12 ARG C C 13 178.541 0.007 . 1 . . . . . 154 ARG C . 50228 1 46 . 1 . 1 12 12 ARG CA C 13 58.065 0.009 . 1 . . . . . 154 ARG CA . 50228 1 47 . 1 . 1 12 12 ARG CB C 13 29.037 0.007 . 1 . . . . . 154 ARG CB . 50228 1 48 . 1 . 1 12 12 ARG N N 15 118.971 0.038 . 1 . . . . . 154 ARG N . 50228 1 49 . 1 . 1 13 13 VAL H H 1 7.501 0.002 . 1 . . . . . 155 VAL H . 50228 1 50 . 1 . 1 13 13 VAL C C 13 177.109 0.012 . 1 . . . . . 155 VAL C . 50228 1 51 . 1 . 1 13 13 VAL CA C 13 66.419 0.010 . 1 . . . . . 155 VAL CA . 50228 1 52 . 1 . 1 13 13 VAL CB C 13 30.856 0.065 . 1 . . . . . 155 VAL CB . 50228 1 53 . 1 . 1 13 13 VAL N N 15 117.278 0.026 . 1 . . . . . 155 VAL N . 50228 1 54 . 1 . 1 14 14 LEU H H 1 7.682 0.001 . 1 . . . . . 156 LEU H . 50228 1 55 . 1 . 1 14 14 LEU C C 13 180.335 0.013 . 1 . . . . . 156 LEU C . 50228 1 56 . 1 . 1 14 14 LEU CA C 13 57.725 0.038 . 1 . . . . . 156 LEU CA . 50228 1 57 . 1 . 1 14 14 LEU CB C 13 40.248 0.031 . 1 . . . . . 156 LEU CB . 50228 1 58 . 1 . 1 14 14 LEU N N 15 119.563 0.033 . 1 . . . . . 156 LEU N . 50228 1 59 . 1 . 1 15 15 ASP H H 1 8.608 0.001 . 1 . . . . . 157 ASP H . 50228 1 60 . 1 . 1 15 15 ASP C C 13 180.279 0.020 . 1 . . . . . 157 ASP C . 50228 1 61 . 1 . 1 15 15 ASP CA C 13 56.934 0.039 . 1 . . . . . 157 ASP CA . 50228 1 62 . 1 . 1 15 15 ASP CB C 13 39.549 0.088 . 1 . . . . . 157 ASP CB . 50228 1 63 . 1 . 1 15 15 ASP N N 15 119.927 0.016 . 1 . . . . . 157 ASP N . 50228 1 64 . 1 . 1 16 16 LEU H H 1 8.251 0.003 . 1 . . . . . 158 LEU H . 50228 1 65 . 1 . 1 16 16 LEU C C 13 178.887 0.020 . 1 . . . . . 158 LEU C . 50228 1 66 . 1 . 1 16 16 LEU CA C 13 57.606 0.034 . 1 . . . . . 158 LEU CA . 50228 1 67 . 1 . 1 16 16 LEU CB C 13 42.872 0.010 . 1 . . . . . 158 LEU CB . 50228 1 68 . 1 . 1 16 16 LEU N N 15 122.957 0.066 . 1 . . . . . 158 LEU N . 50228 1 69 . 1 . 1 17 17 GLU H H 1 8.853 0.001 . 1 . . . . . 159 GLU H . 50228 1 70 . 1 . 1 17 17 GLU C C 13 180.823 0.010 . 1 . . . . . 159 GLU C . 50228 1 71 . 1 . 1 17 17 GLU CA C 13 59.831 0.014 . 1 . . . . . 159 GLU CA . 50228 1 72 . 1 . 1 17 17 GLU CB C 13 28.593 0.020 . 1 . . . . . 159 GLU CB . 50228 1 73 . 1 . 1 17 17 GLU N N 15 119.555 0.022 . 1 . . . . . 159 GLU N . 50228 1 74 . 1 . 1 18 18 GLU H H 1 8.183 0.002 . 1 . . . . . 160 GLU H . 50228 1 75 . 1 . 1 18 18 GLU C C 13 178.648 0.023 . 1 . . . . . 160 GLU C . 50228 1 76 . 1 . 1 18 18 GLU CA C 13 58.716 0.062 . 1 . . . . . 160 GLU CA . 50228 1 77 . 1 . 1 18 18 GLU CB C 13 29.564 0.020 . 1 . . . . . 160 GLU CB . 50228 1 78 . 1 . 1 18 18 GLU N N 15 120.597 0.016 . 1 . . . . . 160 GLU N . 50228 1 79 . 1 . 1 19 19 GLU H H 1 8.030 0.003 . 1 . . . . . 161 GLU H . 50228 1 80 . 1 . 1 19 19 GLU C C 13 178.532 0.020 . 1 . . . . . 161 GLU C . 50228 1 81 . 1 . 1 19 19 GLU CA C 13 59.196 0.007 . 1 . . . . . 161 GLU CA . 50228 1 82 . 1 . 1 19 19 GLU CB C 13 28.469 0.028 . 1 . . . . . 161 GLU CB . 50228 1 83 . 1 . 1 19 19 GLU N N 15 123.005 0.026 . 1 . . . . . 161 GLU N . 50228 1 84 . 1 . 1 20 20 VAL H H 1 8.742 0.001 . 1 . . . . . 162 VAL H . 50228 1 85 . 1 . 1 20 20 VAL C C 13 177.629 0.020 . 1 . . . . . 162 VAL C . 50228 1 86 . 1 . 1 20 20 VAL CA C 13 67.126 0.017 . 1 . . . . . 162 VAL CA . 50228 1 87 . 1 . 1 20 20 VAL CB C 13 30.856 0.085 . 1 . . . . . 162 VAL CB . 50228 1 88 . 1 . 1 20 20 VAL N N 15 119.229 0.035 . 1 . . . . . 162 VAL N . 50228 1 89 . 1 . 1 21 21 ALA H H 1 7.641 0.001 . 1 . . . . . 163 ALA H . 50228 1 90 . 1 . 1 21 21 ALA C C 13 181.040 0.007 . 1 . . . . . 163 ALA C . 50228 1 91 . 1 . 1 21 21 ALA CA C 13 55.044 0.040 . 1 . . . . . 163 ALA CA . 50228 1 92 . 1 . 1 21 21 ALA CB C 13 17.172 0.020 . 1 . . . . . 163 ALA CB . 50228 1 93 . 1 . 1 21 21 ALA N N 15 119.750 0.041 . 1 . . . . . 163 ALA N . 50228 1 94 . 1 . 1 22 22 ARG H H 1 8.235 0.003 . 1 . . . . . 164 ARG H . 50228 1 95 . 1 . 1 22 22 ARG C C 13 179.924 0.013 . 1 . . . . . 164 ARG C . 50228 1 96 . 1 . 1 22 22 ARG CA C 13 59.401 0.016 . 1 . . . . . 164 ARG CA . 50228 1 97 . 1 . 1 22 22 ARG CB C 13 29.653 0.020 . 1 . . . . . 164 ARG CB . 50228 1 98 . 1 . 1 22 22 ARG N N 15 120.081 0.127 . 1 . . . . . 164 ARG N . 50228 1 99 . 1 . 1 23 23 LEU H H 1 8.911 0.002 . 1 . . . . . 165 LEU H . 50228 1 100 . 1 . 1 23 23 LEU C C 13 179.923 0.020 . 1 . . . . . 165 LEU C . 50228 1 101 . 1 . 1 23 23 LEU CA C 13 57.636 0.020 . 1 . . . . . 165 LEU CA . 50228 1 102 . 1 . 1 23 23 LEU CB C 13 40.904 0.009 . 1 . . . . . 165 LEU CB . 50228 1 103 . 1 . 1 23 23 LEU N N 15 122.036 0.029 . 1 . . . . . 165 LEU N . 50228 1 104 . 1 . 1 24 24 LYS H H 1 8.678 0.001 . 1 . . . . . 166 LYS H . 50228 1 105 . 1 . 1 24 24 LYS C C 13 180.532 0.008 . 1 . . . . . 166 LYS C . 50228 1 106 . 1 . 1 24 24 LYS CA C 13 60.504 0.009 . 1 . . . . . 166 LYS CA . 50228 1 107 . 1 . 1 24 24 LYS CB C 13 31.595 0.020 . 1 . . . . . 166 LYS CB . 50228 1 108 . 1 . 1 24 24 LYS N N 15 118.576 0.028 . 1 . . . . . 166 LYS N . 50228 1 109 . 1 . 1 25 25 ARG H H 1 7.856 0.002 . 1 . . . . . 167 ARG H . 50228 1 110 . 1 . 1 25 25 ARG C C 13 179.674 0.030 . 1 . . . . . 167 ARG C . 50228 1 111 . 1 . 1 25 25 ARG CA C 13 59.270 0.011 . 1 . . . . . 167 ARG CA . 50228 1 112 . 1 . 1 25 25 ARG CB C 13 28.860 0.020 . 1 . . . . . 167 ARG CB . 50228 1 113 . 1 . 1 25 25 ARG N N 15 120.808 0.028 . 1 . . . . . 167 ARG N . 50228 1 114 . 1 . 1 26 26 THR H H 1 8.195 0.004 . 1 . . . . . 168 THR H . 50228 1 115 . 1 . 1 26 26 THR C C 13 176.186 0.005 . 1 . . . . . 168 THR C . 50228 1 116 . 1 . 1 26 26 THR CA C 13 66.796 0.030 . 1 . . . . . 168 THR CA . 50228 1 117 . 1 . 1 26 26 THR CB C 13 67.934 0.002 . 1 . . . . . 168 THR CB . 50228 1 118 . 1 . 1 26 26 THR N N 15 120.002 0.083 . 1 . . . . . 168 THR N . 50228 1 119 . 1 . 1 27 27 ILE H H 1 8.406 0.002 . 1 . . . . . 169 ILE H . 50228 1 120 . 1 . 1 27 27 ILE C C 13 177.273 0.002 . 1 . . . . . 169 ILE C . 50228 1 121 . 1 . 1 27 27 ILE CA C 13 66.294 0.021 . 1 . . . . . 169 ILE CA . 50228 1 122 . 1 . 1 27 27 ILE CB C 13 37.294 0.068 . 1 . . . . . 169 ILE CB . 50228 1 123 . 1 . 1 27 27 ILE N N 15 122.908 0.032 . 1 . . . . . 169 ILE N . 50228 1 124 . 1 . 1 28 28 GLY H H 1 7.965 0.002 . 1 . . . . . 170 GLY H . 50228 1 125 . 1 . 1 28 28 GLY CA C 13 46.844 0.016 . 1 . . . . . 170 GLY CA . 50228 1 126 . 1 . 1 28 28 GLY N N 15 105.563 0.024 . 1 . . . . . 170 GLY N . 50228 1 127 . 1 . 1 29 29 HIS H H 1 8.062 0.002 . 1 . . . . . 171 HIS H . 50228 1 128 . 1 . 1 29 29 HIS C C 13 178.520 0.045 . 1 . . . . . 171 HIS C . 50228 1 129 . 1 . 1 29 29 HIS CA C 13 59.203 0.102 . 1 . . . . . 171 HIS CA . 50228 1 130 . 1 . 1 29 29 HIS CB C 13 29.785 0.020 . 1 . . . . . 171 HIS CB . 50228 1 131 . 1 . 1 29 29 HIS N N 15 121.976 0.063 . 1 . . . . . 171 HIS N . 50228 1 132 . 1 . 1 30 30 LEU H H 1 8.726 0.002 . 1 . . . . . 172 LEU H . 50228 1 133 . 1 . 1 30 30 LEU C C 13 179.004 0.005 . 1 . . . . . 172 LEU C . 50228 1 134 . 1 . 1 30 30 LEU CA C 13 57.604 0.014 . 1 . . . . . 172 LEU CA . 50228 1 135 . 1 . 1 30 30 LEU CB C 13 42.423 0.056 . 1 . . . . . 172 LEU CB . 50228 1 136 . 1 . 1 30 30 LEU N N 15 120.483 0.026 . 1 . . . . . 172 LEU N . 50228 1 137 . 1 . 1 31 31 GLN H H 1 8.899 0.001 . 1 . . . . . 173 GLN H . 50228 1 138 . 1 . 1 31 31 GLN HE21 H 1 7.415 0.005 . 1 . . . . . 173 GLN HE21 . 50228 1 139 . 1 . 1 31 31 GLN HE22 H 1 6.697 0.005 . 1 . . . . . 173 GLN HE22 . 50228 1 140 . 1 . 1 31 31 GLN C C 13 179.453 0.004 . 1 . . . . . 173 GLN C . 50228 1 141 . 1 . 1 31 31 GLN CA C 13 58.933 0.001 . 1 . . . . . 173 GLN CA . 50228 1 142 . 1 . 1 31 31 GLN CB C 13 27.171 0.033 . 1 . . . . . 173 GLN CB . 50228 1 143 . 1 . 1 31 31 GLN N N 15 118.068 0.027 . 1 . . . . . 173 GLN N . 50228 1 144 . 1 . 1 31 31 GLN NE2 N 15 110.651 0.020 . 1 . . . . . 173 GLN NE2 . 50228 1 145 . 1 . 1 32 32 GLY H H 1 7.657 0.001 . 1 . . . . . 174 GLY H . 50228 1 146 . 1 . 1 32 32 GLY C C 13 176.552 0.021 . 1 . . . . . 174 GLY C . 50228 1 147 . 1 . 1 32 32 GLY CA C 13 46.570 0.001 . 1 . . . . . 174 GLY CA . 50228 1 148 . 1 . 1 32 32 GLY N N 15 106.687 0.024 . 1 . . . . . 174 GLY N . 50228 1 149 . 1 . 1 33 33 VAL H H 1 7.874 0.002 . 1 . . . . . 175 VAL H . 50228 1 150 . 1 . 1 33 33 VAL C C 13 178.538 0.010 . 1 . . . . . 175 VAL C . 50228 1 151 . 1 . 1 33 33 VAL CA C 13 65.948 0.040 . 1 . . . . . 175 VAL CA . 50228 1 152 . 1 . 1 33 33 VAL CB C 13 30.813 0.020 . 1 . . . . . 175 VAL CB . 50228 1 153 . 1 . 1 33 33 VAL N N 15 124.836 0.022 . 1 . . . . . 175 VAL N . 50228 1 154 . 1 . 1 34 34 VAL H H 1 8.436 0.002 . 1 . . . . . 176 VAL H . 50228 1 155 . 1 . 1 34 34 VAL C C 13 177.891 0.006 . 1 . . . . . 176 VAL C . 50228 1 156 . 1 . 1 34 34 VAL CA C 13 67.982 0.005 . 1 . . . . . 176 VAL CA . 50228 1 157 . 1 . 1 34 34 VAL CB C 13 30.866 0.094 . 1 . . . . . 176 VAL CB . 50228 1 158 . 1 . 1 34 34 VAL N N 15 120.097 0.033 . 1 . . . . . 176 VAL N . 50228 1 159 . 1 . 1 35 35 GLU H H 1 7.639 0.002 . 1 . . . . . 177 GLU H . 50228 1 160 . 1 . 1 35 35 GLU C C 13 179.693 0.004 . 1 . . . . . 177 GLU C . 50228 1 161 . 1 . 1 35 35 GLU CA C 13 59.090 0.044 . 1 . . . . . 177 GLU CA . 50228 1 162 . 1 . 1 35 35 GLU CB C 13 28.477 0.054 . 1 . . . . . 177 GLU CB . 50228 1 163 . 1 . 1 35 35 GLU N N 15 117.296 0.029 . 1 . . . . . 177 GLU N . 50228 1 164 . 1 . 1 36 36 GLU H H 1 8.198 0.004 . 1 . . . . . 178 GLU H . 50228 1 165 . 1 . 1 36 36 GLU C C 13 180.146 0.020 . 1 . . . . . 178 GLU C . 50228 1 166 . 1 . 1 36 36 GLU CA C 13 59.159 0.025 . 1 . . . . . 178 GLU CA . 50228 1 167 . 1 . 1 36 36 GLU CB C 13 28.709 0.020 . 1 . . . . . 178 GLU CB . 50228 1 168 . 1 . 1 36 36 GLU N N 15 121.384 0.085 . 1 . . . . . 178 GLU N . 50228 1 169 . 1 . 1 37 37 LYS H H 1 8.663 0.003 . 1 . . . . . 179 LYS H . 50228 1 170 . 1 . 1 37 37 LYS C C 13 179.504 0.018 . 1 . . . . . 179 LYS C . 50228 1 171 . 1 . 1 37 37 LYS CA C 13 57.687 0.015 . 1 . . . . . 179 LYS CA . 50228 1 172 . 1 . 1 37 37 LYS CB C 13 30.970 0.116 . 1 . . . . . 179 LYS CB . 50228 1 173 . 1 . 1 37 37 LYS N N 15 119.373 0.049 . 1 . . . . . 179 LYS N . 50228 1 174 . 1 . 1 38 38 GLU H H 1 8.714 0.003 . 1 . . . . . 180 GLU H . 50228 1 175 . 1 . 1 38 38 GLU C C 13 179.712 0.046 . 1 . . . . . 180 GLU C . 50228 1 176 . 1 . 1 38 38 GLU CA C 13 59.261 0.014 . 1 . . . . . 180 GLU CA . 50228 1 177 . 1 . 1 38 38 GLU CB C 13 28.933 0.020 . 1 . . . . . 180 GLU CB . 50228 1 178 . 1 . 1 38 38 GLU N N 15 120.480 0.018 . 1 . . . . . 180 GLU N . 50228 1 179 . 1 . 1 39 39 SER H H 1 8.331 0.002 . 1 . . . . . 181 SER H . 50228 1 180 . 1 . 1 39 39 SER C C 13 177.060 0.002 . 1 . . . . . 181 SER C . 50228 1 181 . 1 . 1 39 39 SER CA C 13 61.039 0.127 . 1 . . . . . 181 SER CA . 50228 1 182 . 1 . 1 39 39 SER CB C 13 62.207 0.020 . 1 . . . . . 181 SER CB . 50228 1 183 . 1 . 1 39 39 SER N N 15 115.653 0.041 . 1 . . . . . 181 SER N . 50228 1 184 . 1 . 1 40 40 ALA H H 1 8.183 0.002 . 1 . . . . . 182 ALA H . 50228 1 185 . 1 . 1 40 40 ALA C C 13 179.933 0.009 . 1 . . . . . 182 ALA C . 50228 1 186 . 1 . 1 40 40 ALA CA C 13 54.682 0.001 . 1 . . . . . 182 ALA CA . 50228 1 187 . 1 . 1 40 40 ALA CB C 13 17.644 0.081 . 1 . . . . . 182 ALA CB . 50228 1 188 . 1 . 1 40 40 ALA N N 15 124.134 0.041 . 1 . . . . . 182 ALA N . 50228 1 189 . 1 . 1 41 41 LEU H H 1 7.962 0.002 . 1 . . . . . 183 LEU H . 50228 1 190 . 1 . 1 41 41 LEU C C 13 179.318 0.005 . 1 . . . . . 183 LEU C . 50228 1 191 . 1 . 1 41 41 LEU CA C 13 58.193 0.045 . 1 . . . . . 183 LEU CA . 50228 1 192 . 1 . 1 41 41 LEU CB C 13 40.832 0.020 . 1 . . . . . 183 LEU CB . 50228 1 193 . 1 . 1 41 41 LEU N N 15 120.016 0.042 . 1 . . . . . 183 LEU N . 50228 1 194 . 1 . 1 42 42 GLU H H 1 7.720 0.002 . 1 . . . . . 184 GLU H . 50228 1 195 . 1 . 1 42 42 GLU C C 13 179.247 0.011 . 1 . . . . . 184 GLU C . 50228 1 196 . 1 . 1 42 42 GLU CA C 13 58.862 0.020 . 1 . . . . . 184 GLU CA . 50228 1 197 . 1 . 1 42 42 GLU CB C 13 28.826 0.020 . 1 . . . . . 184 GLU CB . 50228 1 198 . 1 . 1 42 42 GLU N N 15 119.808 0.069 . 1 . . . . . 184 GLU N . 50228 1 199 . 1 . 1 43 43 LYS H H 1 8.332 0.001 . 1 . . . . . 185 LYS H . 50228 1 200 . 1 . 1 43 43 LYS C C 13 179.636 0.026 . 1 . . . . . 185 LYS C . 50228 1 201 . 1 . 1 43 43 LYS CA C 13 59.075 0.061 . 1 . . . . . 185 LYS CA . 50228 1 202 . 1 . 1 43 43 LYS CB C 13 31.486 0.081 . 1 . . . . . 185 LYS CB . 50228 1 203 . 1 . 1 43 43 LYS N N 15 120.611 0.022 . 1 . . . . . 185 LYS N . 50228 1 204 . 1 . 1 44 44 HIS H H 1 8.520 0.001 . 1 . . . . . 186 HIS H . 50228 1 205 . 1 . 1 44 44 HIS C C 13 177.571 0.006 . 1 . . . . . 186 HIS C . 50228 1 206 . 1 . 1 44 44 HIS CA C 13 59.052 0.005 . 1 . . . . . 186 HIS CA . 50228 1 207 . 1 . 1 44 44 HIS CB C 13 29.185 0.063 . 1 . . . . . 186 HIS CB . 50228 1 208 . 1 . 1 44 44 HIS N N 15 118.649 0.012 . 1 . . . . . 186 HIS N . 50228 1 209 . 1 . 1 45 45 ALA H H 1 8.148 0.002 . 1 . . . . . 187 ALA H . 50228 1 210 . 1 . 1 45 45 ALA C C 13 180.339 0.012 . 1 . . . . . 187 ALA C . 50228 1 211 . 1 . 1 45 45 ALA CA C 13 55.195 0.009 . 1 . . . . . 187 ALA CA . 50228 1 212 . 1 . 1 45 45 ALA CB C 13 17.130 0.020 . 1 . . . . . 187 ALA CB . 50228 1 213 . 1 . 1 45 45 ALA N N 15 121.961 0.061 . 1 . . . . . 187 ALA N . 50228 1 214 . 1 . 1 46 46 THR H H 1 8.186 0.001 . 1 . . . . . 188 THR H . 50228 1 215 . 1 . 1 46 46 THR C C 13 176.702 0.020 . 1 . . . . . 188 THR C . 50228 1 216 . 1 . 1 46 46 THR CA C 13 66.019 0.004 . 1 . . . . . 188 THR CA . 50228 1 217 . 1 . 1 46 46 THR CB C 13 68.360 0.074 . 1 . . . . . 188 THR CB . 50228 1 218 . 1 . 1 46 46 THR N N 15 115.382 0.028 . 1 . . . . . 188 THR N . 50228 1 219 . 1 . 1 47 47 GLN H H 1 8.130 0.002 . 1 . . . . . 189 GLN H . 50228 1 220 . 1 . 1 47 47 GLN HE21 H 1 7.733 0.005 . 1 . . . . . 189 GLN HE21 . 50228 1 221 . 1 . 1 47 47 GLN HE22 H 1 6.796 0.005 . 1 . . . . . 189 GLN HE22 . 50228 1 222 . 1 . 1 47 47 GLN C C 13 178.368 0.011 . 1 . . . . . 189 GLN C . 50228 1 223 . 1 . 1 47 47 GLN CA C 13 58.446 0.037 . 1 . . . . . 189 GLN CA . 50228 1 224 . 1 . 1 47 47 GLN CB C 13 27.149 0.001 . 1 . . . . . 189 GLN CB . 50228 1 225 . 1 . 1 47 47 GLN N N 15 121.778 0.023 . 1 . . . . . 189 GLN N . 50228 1 226 . 1 . 1 47 47 GLN NE2 N 15 111.901 0.020 . 1 . . . . . 189 GLN NE2 . 50228 1 227 . 1 . 1 48 48 HIS H H 1 8.568 0.001 . 1 . . . . . 190 HIS H . 50228 1 228 . 1 . 1 48 48 HIS C C 13 176.563 0.020 . 1 . . . . . 190 HIS C . 50228 1 229 . 1 . 1 48 48 HIS CA C 13 58.483 0.020 . 1 . . . . . 190 HIS CA . 50228 1 230 . 1 . 1 48 48 HIS CB C 13 28.896 0.020 . 1 . . . . . 190 HIS CB . 50228 1 231 . 1 . 1 48 48 HIS N N 15 119.356 0.042 . 1 . . . . . 190 HIS N . 50228 1 232 . 1 . 1 49 49 ASN HD21 H 1 7.643 0.005 . 1 . . . . . 191 ASN HD21 . 50228 1 233 . 1 . 1 49 49 ASN HD22 H 1 6.962 0.005 . 1 . . . . . 191 ASN HD22 . 50228 1 234 . 1 . 1 49 49 ASN C C 13 178.229 0.020 . 1 . . . . . 191 ASN C . 50228 1 235 . 1 . 1 49 49 ASN CA C 13 55.869 0.020 . 1 . . . . . 191 ASN CA . 50228 1 236 . 1 . 1 49 49 ASN ND2 N 15 112.423 0.020 . 1 . . . . . 191 ASN ND2 . 50228 1 237 . 1 . 1 50 50 LEU H H 1 7.897 0.002 . 1 . . . . . 192 LEU H . 50228 1 238 . 1 . 1 50 50 LEU C C 13 179.200 0.020 . 1 . . . . . 192 LEU C . 50228 1 239 . 1 . 1 50 50 LEU CA C 13 57.816 0.003 . 1 . . . . . 192 LEU CA . 50228 1 240 . 1 . 1 50 50 LEU N N 15 120.992 0.055 . 1 . . . . . 192 LEU N . 50228 1 241 . 1 . 1 51 51 GLU H H 1 8.310 0.003 . 1 . . . . . 193 GLU H . 50228 1 242 . 1 . 1 51 51 GLU C C 13 180.193 0.033 . 1 . . . . . 193 GLU C . 50228 1 243 . 1 . 1 51 51 GLU CA C 13 59.280 0.001 . 1 . . . . . 193 GLU CA . 50228 1 244 . 1 . 1 51 51 GLU CB C 13 29.148 0.061 . 1 . . . . . 193 GLU CB . 50228 1 245 . 1 . 1 51 51 GLU N N 15 120.404 0.052 . 1 . . . . . 193 GLU N . 50228 1 246 . 1 . 1 52 52 VAL H H 1 8.366 0.003 . 1 . . . . . 194 VAL H . 50228 1 247 . 1 . 1 52 52 VAL C C 13 177.761 0.020 . 1 . . . . . 194 VAL C . 50228 1 248 . 1 . 1 52 52 VAL CA C 13 66.474 0.010 . 1 . . . . . 194 VAL CA . 50228 1 249 . 1 . 1 52 52 VAL N N 15 118.759 0.030 . 1 . . . . . 194 VAL N . 50228 1 250 . 1 . 1 53 53 HIS H H 1 7.988 0.002 . 1 . . . . . 195 HIS H . 50228 1 251 . 1 . 1 53 53 HIS C C 13 178.287 0.020 . 1 . . . . . 195 HIS C . 50228 1 252 . 1 . 1 53 53 HIS CA C 13 60.003 0.013 . 1 . . . . . 195 HIS CA . 50228 1 253 . 1 . 1 53 53 HIS CB C 13 29.489 0.049 . 1 . . . . . 195 HIS CB . 50228 1 254 . 1 . 1 53 53 HIS N N 15 119.467 0.017 . 1 . . . . . 195 HIS N . 50228 1 255 . 1 . 1 54 54 GLU H H 1 8.409 0.001 . 1 . . . . . 196 GLU H . 50228 1 256 . 1 . 1 54 54 GLU C C 13 178.536 0.020 . 1 . . . . . 196 GLU C . 50228 1 257 . 1 . 1 54 54 GLU CA C 13 58.700 0.020 . 1 . . . . . 196 GLU CA . 50228 1 258 . 1 . 1 54 54 GLU CB C 13 28.647 0.020 . 1 . . . . . 196 GLU CB . 50228 1 259 . 1 . 1 54 54 GLU N N 15 118.947 0.029 . 1 . . . . . 196 GLU N . 50228 1 260 . 1 . 1 55 55 MET H H 1 8.219 0.002 . 1 . . . . . 197 MET H . 50228 1 261 . 1 . 1 55 55 MET C C 13 178.367 0.020 . 1 . . . . . 197 MET C . 50228 1 262 . 1 . 1 55 55 MET CA C 13 58.743 0.020 . 1 . . . . . 197 MET CA . 50228 1 263 . 1 . 1 55 55 MET N N 15 119.769 0.002 . 1 . . . . . 197 MET N . 50228 1 264 . 1 . 1 56 56 LYS H H 1 8.333 0.002 . 1 . . . . . 198 LYS H . 50228 1 265 . 1 . 1 56 56 LYS C C 13 178.187 0.011 . 1 . . . . . 198 LYS C . 50228 1 266 . 1 . 1 56 56 LYS CA C 13 59.925 0.021 . 1 . . . . . 198 LYS CA . 50228 1 267 . 1 . 1 56 56 LYS N N 15 119.813 0.055 . 1 . . . . . 198 LYS N . 50228 1 268 . 1 . 1 57 57 LYS H H 1 7.907 0.002 . 1 . . . . . 199 LYS H . 50228 1 269 . 1 . 1 57 57 LYS C C 13 179.273 0.035 . 1 . . . . . 199 LYS C . 50228 1 270 . 1 . 1 57 57 LYS CA C 13 58.778 0.034 . 1 . . . . . 199 LYS CA . 50228 1 271 . 1 . 1 57 57 LYS CB C 13 31.186 0.037 . 1 . . . . . 199 LYS CB . 50228 1 272 . 1 . 1 57 57 LYS N N 15 118.312 0.049 . 1 . . . . . 199 LYS N . 50228 1 273 . 1 . 1 58 58 ASN H H 1 8.117 0.002 . 1 . . . . . 200 ASN H . 50228 1 274 . 1 . 1 58 58 ASN HD21 H 1 7.280 0.005 . 1 . . . . . 200 ASN HD21 . 50228 1 275 . 1 . 1 58 58 ASN HD22 H 1 6.921 0.005 . 1 . . . . . 200 ASN HD22 . 50228 1 276 . 1 . 1 58 58 ASN C C 13 178.723 0.009 . 1 . . . . . 200 ASN C . 50228 1 277 . 1 . 1 58 58 ASN CA C 13 55.917 0.011 . 1 . . . . . 200 ASN CA . 50228 1 278 . 1 . 1 58 58 ASN CB C 13 37.806 0.020 . 1 . . . . . 200 ASN CB . 50228 1 279 . 1 . 1 58 58 ASN N N 15 117.225 0.018 . 1 . . . . . 200 ASN N . 50228 1 280 . 1 . 1 58 58 ASN ND2 N 15 112.551 0.020 . 1 . . . . . 200 ASN ND2 . 50228 1 281 . 1 . 1 59 59 TYR H H 1 8.270 0.003 . 1 . . . . . 201 TYR H . 50228 1 282 . 1 . 1 59 59 TYR C C 13 178.321 0.010 . 1 . . . . . 201 TYR C . 50228 1 283 . 1 . 1 59 59 TYR CA C 13 62.079 0.068 . 1 . . . . . 201 TYR CA . 50228 1 284 . 1 . 1 59 59 TYR N N 15 120.157 0.036 . 1 . . . . . 201 TYR N . 50228 1 285 . 1 . 1 60 60 GLU H H 1 8.583 0.001 . 1 . . . . . 202 GLU H . 50228 1 286 . 1 . 1 60 60 GLU C C 13 180.332 0.014 . 1 . . . . . 202 GLU C . 50228 1 287 . 1 . 1 60 60 GLU CA C 13 59.384 0.035 . 1 . . . . . 202 GLU CA . 50228 1 288 . 1 . 1 60 60 GLU N N 15 118.791 0.024 . 1 . . . . . 202 GLU N . 50228 1 289 . 1 . 1 61 61 LEU H H 1 8.037 0.004 . 1 . . . . . 203 LEU H . 50228 1 290 . 1 . 1 61 61 LEU C C 13 179.725 0.027 . 1 . . . . . 203 LEU C . 50228 1 291 . 1 . 1 61 61 LEU CA C 13 57.545 0.021 . 1 . . . . . 203 LEU CA . 50228 1 292 . 1 . 1 61 61 LEU CB C 13 40.647 0.020 . 1 . . . . . 203 LEU CB . 50228 1 293 . 1 . 1 61 61 LEU N N 15 120.882 0.055 . 1 . . . . . 203 LEU N . 50228 1 294 . 1 . 1 62 62 LYS H H 1 7.836 0.002 . 1 . . . . . 204 LYS H . 50228 1 295 . 1 . 1 62 62 LYS C C 13 179.403 0.008 . 1 . . . . . 204 LYS C . 50228 1 296 . 1 . 1 62 62 LYS CA C 13 58.941 0.020 . 1 . . . . . 204 LYS CA . 50228 1 297 . 1 . 1 62 62 LYS CB C 13 31.223 0.088 . 1 . . . . . 204 LYS CB . 50228 1 298 . 1 . 1 62 62 LYS N N 15 121.878 0.052 . 1 . . . . . 204 LYS N . 50228 1 299 . 1 . 1 63 63 ILE H H 1 8.421 0.002 . 1 . . . . . 205 ILE H . 50228 1 300 . 1 . 1 63 63 ILE C C 13 178.642 0.030 . 1 . . . . . 205 ILE C . 50228 1 301 . 1 . 1 63 63 ILE CA C 13 65.150 0.021 . 1 . . . . . 205 ILE CA . 50228 1 302 . 1 . 1 63 63 ILE CB C 13 36.823 0.020 . 1 . . . . . 205 ILE CB . 50228 1 303 . 1 . 1 63 63 ILE N N 15 120.059 0.068 . 1 . . . . . 205 ILE N . 50228 1 304 . 1 . 1 64 64 LYS H H 1 8.216 0.007 . 1 . . . . . 206 LYS H . 50228 1 305 . 1 . 1 64 64 LYS C C 13 178.924 0.025 . 1 . . . . . 206 LYS C . 50228 1 306 . 1 . 1 64 64 LYS CA C 13 59.375 0.010 . 1 . . . . . 206 LYS CA . 50228 1 307 . 1 . 1 64 64 LYS CB C 13 31.472 0.046 . 1 . . . . . 206 LYS CB . 50228 1 308 . 1 . 1 64 64 LYS N N 15 122.600 0.047 . 1 . . . . . 206 LYS N . 50228 1 309 . 1 . 1 65 65 SER H H 1 8.295 0.003 . 1 . . . . . 207 SER H . 50228 1 310 . 1 . 1 65 65 SER C C 13 177.358 0.001 . 1 . . . . . 207 SER C . 50228 1 311 . 1 . 1 65 65 SER CA C 13 61.189 0.003 . 1 . . . . . 207 SER CA . 50228 1 312 . 1 . 1 65 65 SER CB C 13 62.209 0.032 . 1 . . . . . 207 SER CB . 50228 1 313 . 1 . 1 65 65 SER N N 15 114.834 0.042 . 1 . . . . . 207 SER N . 50228 1 314 . 1 . 1 66 66 LEU H H 1 8.393 0.001 . 1 . . . . . 208 LEU H . 50228 1 315 . 1 . 1 66 66 LEU C C 13 179.225 0.011 . 1 . . . . . 208 LEU C . 50228 1 316 . 1 . 1 66 66 LEU CA C 13 57.464 0.007 . 1 . . . . . 208 LEU CA . 50228 1 317 . 1 . 1 66 66 LEU CB C 13 41.723 0.020 . 1 . . . . . 208 LEU CB . 50228 1 318 . 1 . 1 66 66 LEU N N 15 123.264 0.059 . 1 . . . . . 208 LEU N . 50228 1 319 . 1 . 1 67 67 THR H H 1 8.311 0.001 . 1 . . . . . 209 THR H . 50228 1 320 . 1 . 1 67 67 THR CA C 13 66.376 0.020 . 1 . . . . . 209 THR CA . 50228 1 321 . 1 . 1 67 67 THR N N 15 114.449 0.054 . 1 . . . . . 209 THR N . 50228 1 322 . 1 . 1 68 68 GLN H H 1 8.229 0.004 . 1 . . . . . 210 GLN H . 50228 1 323 . 1 . 1 68 68 GLN HE21 H 1 7.482 0.005 . 1 . . . . . 210 GLN HE21 . 50228 1 324 . 1 . 1 68 68 GLN HE22 H 1 6.841 0.005 . 1 . . . . . 210 GLN HE22 . 50228 1 325 . 1 . 1 68 68 GLN C C 13 179.160 0.020 . 1 . . . . . 210 GLN C . 50228 1 326 . 1 . 1 68 68 GLN CA C 13 58.604 0.006 . 1 . . . . . 210 GLN CA . 50228 1 327 . 1 . 1 68 68 GLN CB C 13 27.898 0.020 . 1 . . . . . 210 GLN CB . 50228 1 328 . 1 . 1 68 68 GLN N N 15 121.481 0.033 . 1 . . . . . 210 GLN N . 50228 1 329 . 1 . 1 68 68 GLN NE2 N 15 111.411 0.020 . 1 . . . . . 210 GLN NE2 . 50228 1 330 . 1 . 1 69 69 THR H H 1 8.279 0.002 . 1 . . . . . 211 THR H . 50228 1 331 . 1 . 1 69 69 THR C C 13 176.759 0.020 . 1 . . . . . 211 THR C . 50228 1 332 . 1 . 1 69 69 THR CA C 13 65.758 0.020 . 1 . . . . . 211 THR CA . 50228 1 333 . 1 . 1 69 69 THR CB C 13 68.258 0.020 . 1 . . . . . 211 THR CB . 50228 1 334 . 1 . 1 69 69 THR N N 15 117.467 0.040 . 1 . . . . . 211 THR N . 50228 1 335 . 1 . 1 70 70 HIS C C 13 176.908 0.020 . 1 . . . . . 212 HIS C . 50228 1 336 . 1 . 1 70 70 HIS CA C 13 58.285 0.020 . 1 . . . . . 212 HIS CA . 50228 1 337 . 1 . 1 70 70 HIS CB C 13 29.527 0.020 . 1 . . . . . 212 HIS CB . 50228 1 338 . 1 . 1 71 71 GLU H H 1 8.371 0.001 . 1 . . . . . 213 GLU H . 50228 1 339 . 1 . 1 71 71 GLU C C 13 179.249 0.008 . 1 . . . . . 213 GLU C . 50228 1 340 . 1 . 1 71 71 GLU CA C 13 58.882 0.012 . 1 . . . . . 213 GLU CA . 50228 1 341 . 1 . 1 71 71 GLU CB C 13 28.675 0.020 . 1 . . . . . 213 GLU CB . 50228 1 342 . 1 . 1 71 71 GLU N N 15 118.489 0.034 . 1 . . . . . 213 GLU N . 50228 1 343 . 1 . 1 72 72 ALA H H 1 7.860 0.001 . 1 . . . . . 214 ALA H . 50228 1 344 . 1 . 1 72 72 ALA C C 13 179.821 0.002 . 1 . . . . . 214 ALA C . 50228 1 345 . 1 . 1 72 72 ALA CA C 13 54.212 0.020 . 1 . . . . . 214 ALA CA . 50228 1 346 . 1 . 1 72 72 ALA CB C 13 17.524 0.063 . 1 . . . . . 214 ALA CB . 50228 1 347 . 1 . 1 72 72 ALA N N 15 120.777 0.026 . 1 . . . . . 214 ALA N . 50228 1 348 . 1 . 1 73 73 ALA H H 1 7.956 0.001 . 1 . . . . . 215 ALA H . 50228 1 349 . 1 . 1 73 73 ALA C C 13 180.766 0.024 . 1 . . . . . 215 ALA C . 50228 1 350 . 1 . 1 73 73 ALA CA C 13 54.352 0.020 . 1 . . . . . 215 ALA CA . 50228 1 351 . 1 . 1 73 73 ALA CB C 13 17.346 0.020 . 1 . . . . . 215 ALA CB . 50228 1 352 . 1 . 1 73 73 ALA N N 15 122.024 0.052 . 1 . . . . . 215 ALA N . 50228 1 353 . 1 . 1 74 74 VAL H H 1 8.206 0.001 . 1 . . . . . 216 VAL H . 50228 1 354 . 1 . 1 74 74 VAL C C 13 177.696 0.003 . 1 . . . . . 216 VAL C . 50228 1 355 . 1 . 1 74 74 VAL CA C 13 65.844 0.022 . 1 . . . . . 216 VAL CA . 50228 1 356 . 1 . 1 74 74 VAL CB C 13 30.987 0.020 . 1 . . . . . 216 VAL CB . 50228 1 357 . 1 . 1 74 74 VAL N N 15 118.034 0.025 . 1 . . . . . 216 VAL N . 50228 1 358 . 1 . 1 75 75 ARG H H 1 7.921 0.003 . 1 . . . . . 217 ARG H . 50228 1 359 . 1 . 1 75 75 ARG C C 13 178.850 0.015 . 1 . . . . . 217 ARG C . 50228 1 360 . 1 . 1 75 75 ARG CA C 13 58.615 0.018 . 1 . . . . . 217 ARG CA . 50228 1 361 . 1 . 1 75 75 ARG CB C 13 29.106 0.047 . 1 . . . . . 217 ARG CB . 50228 1 362 . 1 . 1 75 75 ARG N N 15 119.006 0.014 . 1 . . . . . 217 ARG N . 50228 1 363 . 1 . 1 76 76 LYS H H 1 7.700 0.003 . 1 . . . . . 218 LYS H . 50228 1 364 . 1 . 1 76 76 LYS C C 13 178.443 0.015 . 1 . . . . . 218 LYS C . 50228 1 365 . 1 . 1 76 76 LYS CA C 13 58.183 0.015 . 1 . . . . . 218 LYS CA . 50228 1 366 . 1 . 1 76 76 LYS CB C 13 31.743 0.014 . 1 . . . . . 218 LYS CB . 50228 1 367 . 1 . 1 76 76 LYS N N 15 118.633 0.026 . 1 . . . . . 218 LYS N . 50228 1 368 . 1 . 1 77 77 LEU H H 1 7.758 0.001 . 1 . . . . . 219 LEU H . 50228 1 369 . 1 . 1 77 77 LEU C C 13 178.970 0.009 . 1 . . . . . 219 LEU C . 50228 1 370 . 1 . 1 77 77 LEU CA C 13 56.709 0.002 . 1 . . . . . 219 LEU CA . 50228 1 371 . 1 . 1 77 77 LEU CB C 13 41.912 0.060 . 1 . . . . . 219 LEU CB . 50228 1 372 . 1 . 1 77 77 LEU N N 15 120.533 0.022 . 1 . . . . . 219 LEU N . 50228 1 373 . 1 . 1 78 78 VAL H H 1 8.252 0.005 . 1 . . . . . 220 VAL H . 50228 1 374 . 1 . 1 78 78 VAL C C 13 177.797 0.009 . 1 . . . . . 220 VAL C . 50228 1 375 . 1 . 1 78 78 VAL CA C 13 63.912 0.069 . 1 . . . . . 220 VAL CA . 50228 1 376 . 1 . 1 78 78 VAL CB C 13 31.272 0.020 . 1 . . . . . 220 VAL CB . 50228 1 377 . 1 . 1 78 78 VAL N N 15 118.006 0.033 . 1 . . . . . 220 VAL N . 50228 1 378 . 1 . 1 79 79 SER H H 1 8.069 0.001 . 1 . . . . . 221 SER H . 50228 1 379 . 1 . 1 79 79 SER C C 13 175.360 0.001 . 1 . . . . . 221 SER C . 50228 1 380 . 1 . 1 79 79 SER CA C 13 59.629 0.012 . 1 . . . . . 221 SER CA . 50228 1 381 . 1 . 1 79 79 SER CB C 13 63.046 0.020 . 1 . . . . . 221 SER CB . 50228 1 382 . 1 . 1 79 79 SER N N 15 116.313 0.069 . 1 . . . . . 221 SER N . 50228 1 383 . 1 . 1 80 80 ALA H H 1 7.949 0.005 . 1 . . . . . 222 ALA H . 50228 1 384 . 1 . 1 80 80 ALA C C 13 178.713 0.013 . 1 . . . . . 222 ALA C . 50228 1 385 . 1 . 1 80 80 ALA CA C 13 53.241 0.002 . 1 . . . . . 222 ALA CA . 50228 1 386 . 1 . 1 80 80 ALA CB C 13 17.989 0.028 . 1 . . . . . 222 ALA CB . 50228 1 387 . 1 . 1 80 80 ALA N N 15 124.149 0.057 . 1 . . . . . 222 ALA N . 50228 1 388 . 1 . 1 81 81 GLN H H 1 8.032 0.003 . 1 . . . . . 223 GLN H . 50228 1 389 . 1 . 1 81 81 GLN HE21 H 1 7.486 0.005 . 1 . . . . . 223 GLN HE21 . 50228 1 390 . 1 . 1 81 81 GLN HE22 H 1 6.743 0.005 . 1 . . . . . 223 GLN HE22 . 50228 1 391 . 1 . 1 81 81 GLN C C 13 176.952 0.014 . 1 . . . . . 223 GLN C . 50228 1 392 . 1 . 1 81 81 GLN CA C 13 56.505 0.024 . 1 . . . . . 223 GLN CA . 50228 1 393 . 1 . 1 81 81 GLN CB C 13 28.258 0.011 . 1 . . . . . 223 GLN CB . 50228 1 394 . 1 . 1 81 81 GLN N N 15 117.866 0.034 . 1 . . . . . 223 GLN N . 50228 1 395 . 1 . 1 81 81 GLN NE2 N 15 111.273 0.020 . 1 . . . . . 223 GLN NE2 . 50228 1 396 . 1 . 1 82 82 GLU H H 1 8.174 0.002 . 1 . . . . . 224 GLU H . 50228 1 397 . 1 . 1 82 82 GLU C C 13 177.066 0.020 . 1 . . . . . 224 GLU C . 50228 1 398 . 1 . 1 82 82 GLU CA C 13 56.954 0.005 . 1 . . . . . 224 GLU CA . 50228 1 399 . 1 . 1 82 82 GLU CB C 13 29.175 0.032 . 1 . . . . . 224 GLU CB . 50228 1 400 . 1 . 1 82 82 GLU N N 15 120.457 0.011 . 1 . . . . . 224 GLU N . 50228 1 401 . 1 . 1 83 83 LEU H H 1 7.959 0.002 . 1 . . . . . 225 LEU H . 50228 1 402 . 1 . 1 83 83 LEU C C 13 177.929 0.009 . 1 . . . . . 225 LEU C . 50228 1 403 . 1 . 1 83 83 LEU CA C 13 55.453 0.001 . 1 . . . . . 225 LEU CA . 50228 1 404 . 1 . 1 83 83 LEU CB C 13 41.270 0.003 . 1 . . . . . 225 LEU CB . 50228 1 405 . 1 . 1 83 83 LEU N N 15 121.424 0.009 . 1 . . . . . 225 LEU N . 50228 1 406 . 1 . 1 84 84 VAL H H 1 7.928 0.002 . 1 . . . . . 226 VAL H . 50228 1 407 . 1 . 1 84 84 VAL C C 13 176.866 0.020 . 1 . . . . . 226 VAL C . 50228 1 408 . 1 . 1 84 84 VAL CA C 13 62.752 0.035 . 1 . . . . . 226 VAL CA . 50228 1 409 . 1 . 1 84 84 VAL CB C 13 31.541 0.026 . 1 . . . . . 226 VAL CB . 50228 1 410 . 1 . 1 84 84 VAL N N 15 120.128 0.010 . 1 . . . . . 226 VAL N . 50228 1 411 . 1 . 1 85 85 THR H H 1 8.061 0.001 . 1 . . . . . 227 THR H . 50228 1 412 . 1 . 1 85 85 THR C C 13 174.596 0.016 . 1 . . . . . 227 THR C . 50228 1 413 . 1 . 1 85 85 THR CA C 13 62.049 0.002 . 1 . . . . . 227 THR CA . 50228 1 414 . 1 . 1 85 85 THR CB C 13 69.104 0.044 . 1 . . . . . 227 THR CB . 50228 1 415 . 1 . 1 85 85 THR N N 15 116.571 0.027 . 1 . . . . . 227 THR N . 50228 1 416 . 1 . 1 86 86 ALA H H 1 8.088 0.001 . 1 . . . . . 228 ALA H . 50228 1 417 . 1 . 1 86 86 ALA C C 13 177.504 0.014 . 1 . . . . . 228 ALA C . 50228 1 418 . 1 . 1 86 86 ALA CA C 13 52.242 0.086 . 1 . . . . . 228 ALA CA . 50228 1 419 . 1 . 1 86 86 ALA CB C 13 18.401 0.004 . 1 . . . . . 228 ALA CB . 50228 1 420 . 1 . 1 86 86 ALA N N 15 125.583 0.016 . 1 . . . . . 228 ALA N . 50228 1 421 . 1 . 1 87 87 ALA H H 1 8.058 0.002 . 1 . . . . . 229 ALA H . 50228 1 422 . 1 . 1 87 87 ALA C C 13 177.571 0.020 . 1 . . . . . 229 ALA C . 50228 1 423 . 1 . 1 87 87 ALA CA C 13 52.133 0.024 . 1 . . . . . 229 ALA CA . 50228 1 424 . 1 . 1 87 87 ALA CB C 13 18.351 0.015 . 1 . . . . . 229 ALA CB . 50228 1 425 . 1 . 1 87 87 ALA N N 15 122.448 0.015 . 1 . . . . . 229 ALA N . 50228 1 426 . 1 . 1 88 88 ARG H H 1 8.066 0.001 . 1 . . . . . 230 ARG H . 50228 1 427 . 1 . 1 88 88 ARG C C 13 175.658 0.020 . 1 . . . . . 230 ARG C . 50228 1 428 . 1 . 1 88 88 ARG CA C 13 55.462 0.020 . 1 . . . . . 230 ARG CA . 50228 1 429 . 1 . 1 88 88 ARG CB C 13 30.047 0.020 . 1 . . . . . 230 ARG CB . 50228 1 430 . 1 . 1 88 88 ARG N N 15 119.479 0.014 . 1 . . . . . 230 ARG N . 50228 1 431 . 1 . 1 89 89 ASN HD21 H 1 7.513 0.005 . 1 . . . . . 231 ASN HD21 . 50228 1 432 . 1 . 1 89 89 ASN HD22 H 1 6.831 0.005 . 1 . . . . . 231 ASN HD22 . 50228 1 433 . 1 . 1 89 89 ASN C C 13 173.646 0.020 . 1 . . . . . 231 ASN C . 50228 1 434 . 1 . 1 89 89 ASN CA C 13 52.753 0.020 . 1 . . . . . 231 ASN CA . 50228 1 435 . 1 . 1 89 89 ASN CB C 13 38.567 0.040 . 1 . . . . . 231 ASN CB . 50228 1 436 . 1 . 1 89 89 ASN ND2 N 15 112.505 0.020 . 1 . . . . . 231 ASN ND2 . 50228 1 437 . 1 . 1 90 90 TYR H H 1 7.550 0.001 . 1 . . . . . 232 TYR H . 50228 1 438 . 1 . 1 90 90 TYR C C 13 180.112 0.020 . 1 . . . . . 232 TYR C . 50228 1 439 . 1 . 1 90 90 TYR CA C 13 58.637 0.020 . 1 . . . . . 232 TYR CA . 50228 1 440 . 1 . 1 90 90 TYR CB C 13 38.606 0.020 . 1 . . . . . 232 TYR CB . 50228 1 441 . 1 . 1 90 90 TYR N N 15 124.639 0.015 . 1 . . . . . 232 TYR N . 50228 1 stop_ save_