data_50215 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50215 _Entry.Title ; 1H, 13C and 15N resonance assignments for the microtubule binding region of the kinetoplastid kinetochore protein KKT4 115-174 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-20 _Entry.Accession_date 2020-03-20 _Entry.Last_release_date 2020-03-20 _Entry.Original_release_date 2020-03-20 _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 residues 115-174 of the microtubule binding region of the kinetoplastid kinetochore protein KKT4 ; _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 50215 2 Christina Redfield . . . 0000-0001-7297-7708 50215 3 Bungo Akiyoshi . . . 0000-0001-6010-394X 50215 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' . 50215 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50215 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 50215 '15N chemical shifts' 63 50215 '1H chemical shifts' 325 50215 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 2020-03-20 update BMRB 'update entry citation' 50215 1 . . 2020-07-24 2020-03-20 original author 'original release' 50215 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50228 'kinetoplastid kinetochore protein KKT4 145-232' 50215 BMRB 50229 'kinetoplastid kinetochore protein KKT4 115-343' 50215 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50215 _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 . . . . 50215 1 2 Bungo Akiyoshi . . . . 50215 1 3 Christina Redfield . . . . 50215 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID KKT4 50215 1 'NMR resonance assignments' 50215 1 Trypanosome 50215 1 kinetochore 50215 1 kinetoplastids 50215 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50215 _Assembly.ID 1 _Assembly.Name KKT4_115_174 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 14304.28 _Assembly.Enzyme_commission_number . _Assembly.Details '14304.28 is the molecular mass of the 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_115_174, monomer 1' 1 $entity_1 . . yes native no no . . . 50215 1 2 'KKT4_115_174, monomer 2' 1 $entity_1 . . no native no no . . . 50215 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'kinetochore protein' 50215 1 microtubule-binding 50215 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50215 _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 ; SMKYGVVSVERYERLMARYK ELEKQSHRRQGKRSEPVVDT QRVLDLEEEVARLKRTIGHL QG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 115K 116Y 117G ; _Entity.Polymer_author_seq_details 'Residues 1-2 (113S, 114M) 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 62 _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 7152.14 _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 . . . . . . . . . . . . . . 50215 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'kinetoplastid kinetochore protein' 50215 1 microtubule-binding 50215 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 1 113 SER . 50215 1 2 114 MET . 50215 1 3 115 LYS . 50215 1 4 116 TYR . 50215 1 5 117 GLY . 50215 1 6 118 VAL . 50215 1 7 119 VAL . 50215 1 8 120 SER . 50215 1 9 121 VAL . 50215 1 10 122 GLU . 50215 1 11 123 ARG . 50215 1 12 124 TYR . 50215 1 13 125 GLU . 50215 1 14 126 ARG . 50215 1 15 127 LEU . 50215 1 16 128 MET . 50215 1 17 129 ALA . 50215 1 18 130 ARG . 50215 1 19 131 TYR . 50215 1 20 132 LYS . 50215 1 21 133 GLU . 50215 1 22 134 LEU . 50215 1 23 135 GLU . 50215 1 24 136 LYS . 50215 1 25 137 GLN . 50215 1 26 138 SER . 50215 1 27 139 HIS . 50215 1 28 140 ARG . 50215 1 29 141 ARG . 50215 1 30 142 GLN . 50215 1 31 143 GLY . 50215 1 32 144 LYS . 50215 1 33 145 ARG . 50215 1 34 146 SER . 50215 1 35 147 GLU . 50215 1 36 148 PRO . 50215 1 37 149 VAL . 50215 1 38 150 VAL . 50215 1 39 151 ASP . 50215 1 40 152 THR . 50215 1 41 153 GLN . 50215 1 42 154 ARG . 50215 1 43 155 VAL . 50215 1 44 156 LEU . 50215 1 45 157 ASP . 50215 1 46 158 LEU . 50215 1 47 159 GLU . 50215 1 48 160 GLU . 50215 1 49 161 GLU . 50215 1 50 162 VAL . 50215 1 51 163 ALA . 50215 1 52 164 ARG . 50215 1 53 165 LEU . 50215 1 54 166 LYS . 50215 1 55 167 ARG . 50215 1 56 168 THR . 50215 1 57 169 ILE . 50215 1 58 170 GLY . 50215 1 59 171 HIS . 50215 1 60 172 LEU . 50215 1 61 173 GLN . 50215 1 62 174 GLY . 50215 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 50215 1 . MET 2 2 50215 1 . LYS 3 3 50215 1 . TYR 4 4 50215 1 . GLY 5 5 50215 1 . VAL 6 6 50215 1 . VAL 7 7 50215 1 . SER 8 8 50215 1 . VAL 9 9 50215 1 . GLU 10 10 50215 1 . ARG 11 11 50215 1 . TYR 12 12 50215 1 . GLU 13 13 50215 1 . ARG 14 14 50215 1 . LEU 15 15 50215 1 . MET 16 16 50215 1 . ALA 17 17 50215 1 . ARG 18 18 50215 1 . TYR 19 19 50215 1 . LYS 20 20 50215 1 . GLU 21 21 50215 1 . LEU 22 22 50215 1 . GLU 23 23 50215 1 . LYS 24 24 50215 1 . GLN 25 25 50215 1 . SER 26 26 50215 1 . HIS 27 27 50215 1 . ARG 28 28 50215 1 . ARG 29 29 50215 1 . GLN 30 30 50215 1 . GLY 31 31 50215 1 . LYS 32 32 50215 1 . ARG 33 33 50215 1 . SER 34 34 50215 1 . GLU 35 35 50215 1 . PRO 36 36 50215 1 . VAL 37 37 50215 1 . VAL 38 38 50215 1 . ASP 39 39 50215 1 . THR 40 40 50215 1 . GLN 41 41 50215 1 . ARG 42 42 50215 1 . VAL 43 43 50215 1 . LEU 44 44 50215 1 . ASP 45 45 50215 1 . LEU 46 46 50215 1 . GLU 47 47 50215 1 . GLU 48 48 50215 1 . GLU 49 49 50215 1 . VAL 50 50 50215 1 . ALA 51 51 50215 1 . ARG 52 52 50215 1 . LEU 53 53 50215 1 . LYS 54 54 50215 1 . ARG 55 55 50215 1 . THR 56 56 50215 1 . ILE 57 57 50215 1 . GLY 58 58 50215 1 . HIS 59 59 50215 1 . LEU 60 60 50215 1 . GLN 61 61 50215 1 . GLY 62 62 50215 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 50215 _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' . . Eukaryota . Trypanosoma brucei TREU927 . . . . . . . . . . Tb927.8.3680 . 50215 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 50215 _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 . . . 50215 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50215 _Sample.ID 1 _Sample.Name 15N-KKT4_115_174 _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 15N-KKT4_115_174 [U-15N] . . 1 $entity_1 . . 0.35 . . mM 0.02 . . . 50215 1 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 50215 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50215 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50215 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50215 _Sample.ID 2 _Sample.Name 13C/15N-KKT4_115_174 _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_115_174 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.35 . . mM 0.02 . . . 50215 2 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 50215 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50215 2 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50215 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 50215 _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 50215 1 pH 7.2 0.1 pH 50215 1 pressure 1 . atm 50215 1 temperature 293.15 0.5 K 50215 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50215 _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' 50215 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50215 _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 50215 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50215 _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 50215 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50215 _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 50215 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 50215 _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 50215 _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 50215 _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 . . . . . . . . . . . . . . . . 50215 1 2 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50215 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50215 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50215 1 5 '3D BT HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50215 1 6 '3D BT HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50215 1 7 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50215 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50215 1 9 '3D CBCACONH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50215 1 10 '3D (H)CC(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50215 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50215 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 50215 _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 . . . . . 50215 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 50215 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.101329 . . . . . 50215 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 50215 _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' . . . 50215 1 2 '3D HBHA(CO)NH' . . . 50215 1 3 '3D 1H-15N TOCSY' . . . 50215 1 4 '3D 1H-15N NOESY' . . . 50215 1 5 '3D BT HNCA' . . . 50215 1 6 '3D BT HNCO' . . . 50215 1 7 '3D HN(CA)CO' . . . 50215 1 8 '2D 1H-13C HSQC aliphatic' . . . 50215 1 9 '3D CBCACONH' . . . 50215 1 10 '3D (H)CC(CO)NH' . . . 50215 1 11 '3D HCCH-TOCSY' . . . 50215 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 . . 50215 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 MET HA H 1 4.443 0.007 . 1 . . . . . 114 MET HA . 50215 1 2 . 1 . 1 2 2 MET HB2 H 1 1.956 0.011 . 2 . . . . . 114 MET HB2 . 50215 1 3 . 1 . 1 2 2 MET HB3 H 1 1.967 0.010 . 2 . . . . . 114 MET HB3 . 50215 1 4 . 1 . 1 2 2 MET HG2 H 1 2.489 0.007 . 2 . . . . . 114 MET HG2 . 50215 1 5 . 1 . 1 2 2 MET HG3 H 1 2.495 0.000 . 2 . . . . . 114 MET HG3 . 50215 1 6 . 1 . 1 2 2 MET HE1 H 1 2.050 0.000 . 1 . . . . . 114 MET HE1 . 50215 1 7 . 1 . 1 2 2 MET HE2 H 1 2.050 0.000 . 1 . . . . . 114 MET HE2 . 50215 1 8 . 1 . 1 2 2 MET HE3 H 1 2.050 0.000 . 1 . . . . . 114 MET HE3 . 50215 1 9 . 1 . 1 2 2 MET CA C 13 55.559 0.032 . 1 . . . . . 114 MET CA . 50215 1 10 . 1 . 1 2 2 MET CB C 13 32.875 0.038 . 1 . . . . . 114 MET CB . 50215 1 11 . 1 . 1 2 2 MET CG C 13 31.977 0.028 . 1 . . . . . 114 MET CG . 50215 1 12 . 1 . 1 2 2 MET CE C 13 17.009 0.000 . 1 . . . . . 114 MET CE . 50215 1 13 . 1 . 1 3 3 LYS H H 1 8.336 0.002 . 1 . . . . . 115 LYS H . 50215 1 14 . 1 . 1 3 3 LYS HA H 1 4.200 0.007 . 1 . . . . . 115 LYS HA . 50215 1 15 . 1 . 1 3 3 LYS HB2 H 1 1.606 0.007 . 2 . . . . . 115 LYS HB2 . 50215 1 16 . 1 . 1 3 3 LYS HB3 H 1 1.609 0.007 . 2 . . . . . 115 LYS HB3 . 50215 1 17 . 1 . 1 3 3 LYS HG2 H 1 1.181 0.004 . 2 . . . . . 115 LYS HG2 . 50215 1 18 . 1 . 1 3 3 LYS HG3 H 1 1.271 0.007 . 2 . . . . . 115 LYS HG3 . 50215 1 19 . 1 . 1 3 3 LYS HD2 H 1 1.580 0.007 . 2 . . . . . 115 LYS HD2 . 50215 1 20 . 1 . 1 3 3 LYS HD3 H 1 1.578 0.008 . 2 . . . . . 115 LYS HD3 . 50215 1 21 . 1 . 1 3 3 LYS HE2 H 1 2.938 0.030 . 2 . . . . . 115 LYS HE2 . 50215 1 22 . 1 . 1 3 3 LYS HE3 H 1 2.912 0.006 . 2 . . . . . 115 LYS HE3 . 50215 1 23 . 1 . 1 3 3 LYS C C 13 176.016 0.000 . 1 . . . . . 115 LYS C . 50215 1 24 . 1 . 1 3 3 LYS CA C 13 56.467 0.034 . 1 . . . . . 115 LYS CA . 50215 1 25 . 1 . 1 3 3 LYS CB C 13 33.125 0.030 . 1 . . . . . 115 LYS CB . 50215 1 26 . 1 . 1 3 3 LYS CG C 13 24.685 0.023 . 1 . . . . . 115 LYS CG . 50215 1 27 . 1 . 1 3 3 LYS CD C 13 29.077 0.020 . 1 . . . . . 115 LYS CD . 50215 1 28 . 1 . 1 3 3 LYS CE C 13 42.092 0.014 . 1 . . . . . 115 LYS CE . 50215 1 29 . 1 . 1 3 3 LYS N N 15 122.868 0.029 . 1 . . . . . 115 LYS N . 50215 1 30 . 1 . 1 4 4 TYR H H 1 8.169 0.006 . 1 . . . . . 116 TYR H . 50215 1 31 . 1 . 1 4 4 TYR HA H 1 4.614 0.009 . 1 . . . . . 116 TYR HA . 50215 1 32 . 1 . 1 4 4 TYR HB2 H 1 3.126 0.012 . 2 . . . . . 116 TYR HB2 . 50215 1 33 . 1 . 1 4 4 TYR HB3 H 1 2.934 0.012 . 2 . . . . . 116 TYR HB3 . 50215 1 34 . 1 . 1 4 4 TYR HD1 H 1 7.134 0.003 . 1 . . . . . 116 TYR HD1 . 50215 1 35 . 1 . 1 4 4 TYR HD2 H 1 7.134 0.003 . 1 . . . . . 116 TYR HD2 . 50215 1 36 . 1 . 1 4 4 TYR HE1 H 1 6.814 0.001 . 1 . . . . . 116 TYR HE1 . 50215 1 37 . 1 . 1 4 4 TYR HE2 H 1 6.814 0.001 . 1 . . . . . 116 TYR HE2 . 50215 1 38 . 1 . 1 4 4 TYR C C 13 176.117 0.000 . 1 . . . . . 116 TYR C . 50215 1 39 . 1 . 1 4 4 TYR CA C 13 57.701 0.058 . 1 . . . . . 116 TYR CA . 50215 1 40 . 1 . 1 4 4 TYR CB C 13 38.961 0.025 . 1 . . . . . 116 TYR CB . 50215 1 41 . 1 . 1 4 4 TYR CD1 C 13 133.226 0.000 . 1 . . . . . 116 TYR CD1 . 50215 1 42 . 1 . 1 4 4 TYR CD2 C 13 133.226 0.000 . 1 . . . . . 116 TYR CD2 . 50215 1 43 . 1 . 1 4 4 TYR CE1 C 13 118.191 0.000 . 1 . . . . . 116 TYR CE1 . 50215 1 44 . 1 . 1 4 4 TYR CE2 C 13 118.191 0.000 . 1 . . . . . 116 TYR CE2 . 50215 1 45 . 1 . 1 4 4 TYR N N 15 120.214 0.046 . 1 . . . . . 116 TYR N . 50215 1 46 . 1 . 1 5 5 GLY H H 1 8.370 0.005 . 1 . . . . . 117 GLY H . 50215 1 47 . 1 . 1 5 5 GLY HA2 H 1 3.992 0.006 . 2 . . . . . 117 GLY HA2 . 50215 1 48 . 1 . 1 5 5 GLY HA3 H 1 3.998 0.001 . 2 . . . . . 117 GLY HA3 . 50215 1 49 . 1 . 1 5 5 GLY C C 13 174.103 0.000 . 1 . . . . . 117 GLY C . 50215 1 50 . 1 . 1 5 5 GLY CA C 13 45.342 0.023 . 1 . . . . . 117 GLY CA . 50215 1 51 . 1 . 1 5 5 GLY N N 15 109.799 0.033 . 1 . . . . . 117 GLY N . 50215 1 52 . 1 . 1 6 6 VAL H H 1 8.007 0.004 . 1 . . . . . 118 VAL H . 50215 1 53 . 1 . 1 6 6 VAL HA H 1 5.000 0.004 . 1 . . . . . 118 VAL HA . 50215 1 54 . 1 . 1 6 6 VAL HB H 1 2.045 0.006 . 1 . . . . . 118 VAL HB . 50215 1 55 . 1 . 1 6 6 VAL HG11 H 1 0.734 0.004 . 2 . . . . . 118 VAL HG11 . 50215 1 56 . 1 . 1 6 6 VAL HG12 H 1 0.734 0.004 . 2 . . . . . 118 VAL HG12 . 50215 1 57 . 1 . 1 6 6 VAL HG13 H 1 0.734 0.004 . 2 . . . . . 118 VAL HG13 . 50215 1 58 . 1 . 1 6 6 VAL HG21 H 1 0.809 0.004 . 2 . . . . . 118 VAL HG21 . 50215 1 59 . 1 . 1 6 6 VAL HG22 H 1 0.809 0.004 . 2 . . . . . 118 VAL HG22 . 50215 1 60 . 1 . 1 6 6 VAL HG23 H 1 0.809 0.004 . 2 . . . . . 118 VAL HG23 . 50215 1 61 . 1 . 1 6 6 VAL C C 13 175.111 0.010 . 1 . . . . . 118 VAL C . 50215 1 62 . 1 . 1 6 6 VAL CA C 13 59.659 0.028 . 1 . . . . . 118 VAL CA . 50215 1 63 . 1 . 1 6 6 VAL CB C 13 36.143 0.037 . 1 . . . . . 118 VAL CB . 50215 1 64 . 1 . 1 6 6 VAL CG1 C 13 17.983 0.052 . 2 . . . . . 118 VAL CG1 . 50215 1 65 . 1 . 1 6 6 VAL CG2 C 13 21.771 0.000 . 2 . . . . . 118 VAL CG2 . 50215 1 66 . 1 . 1 6 6 VAL N N 15 114.373 0.026 . 1 . . . . . 118 VAL N . 50215 1 67 . 1 . 1 7 7 VAL H H 1 8.988 0.004 . 1 . . . . . 119 VAL H . 50215 1 68 . 1 . 1 7 7 VAL HA H 1 4.342 0.006 . 1 . . . . . 119 VAL HA . 50215 1 69 . 1 . 1 7 7 VAL HB H 1 1.724 0.003 . 1 . . . . . 119 VAL HB . 50215 1 70 . 1 . 1 7 7 VAL HG11 H 1 0.569 0.004 . 2 . . . . . 119 VAL HG11 . 50215 1 71 . 1 . 1 7 7 VAL HG12 H 1 0.569 0.004 . 2 . . . . . 119 VAL HG12 . 50215 1 72 . 1 . 1 7 7 VAL HG13 H 1 0.569 0.004 . 2 . . . . . 119 VAL HG13 . 50215 1 73 . 1 . 1 7 7 VAL HG21 H 1 0.535 0.007 . 2 . . . . . 119 VAL HG21 . 50215 1 74 . 1 . 1 7 7 VAL HG22 H 1 0.535 0.007 . 2 . . . . . 119 VAL HG22 . 50215 1 75 . 1 . 1 7 7 VAL HG23 H 1 0.535 0.007 . 2 . . . . . 119 VAL HG23 . 50215 1 76 . 1 . 1 7 7 VAL C C 13 174.432 0.000 . 1 . . . . . 119 VAL C . 50215 1 77 . 1 . 1 7 7 VAL CA C 13 59.756 0.015 . 1 . . . . . 119 VAL CA . 50215 1 78 . 1 . 1 7 7 VAL CB C 13 35.097 0.000 . 1 . . . . . 119 VAL CB . 50215 1 79 . 1 . 1 7 7 VAL CG1 C 13 19.996 0.139 . 2 . . . . . 119 VAL CG1 . 50215 1 80 . 1 . 1 7 7 VAL CG2 C 13 20.966 0.010 . 2 . . . . . 119 VAL CG2 . 50215 1 81 . 1 . 1 7 7 VAL N N 15 118.167 0.051 . 1 . . . . . 119 VAL N . 50215 1 82 . 1 . 1 8 8 SER H H 1 8.514 0.006 . 1 . . . . . 120 SER H . 50215 1 83 . 1 . 1 8 8 SER HA H 1 4.502 0.007 . 1 . . . . . 120 SER HA . 50215 1 84 . 1 . 1 8 8 SER HB2 H 1 4.002 0.005 . 2 . . . . . 120 SER HB2 . 50215 1 85 . 1 . 1 8 8 SER HB3 H 1 4.384 0.007 . 2 . . . . . 120 SER HB3 . 50215 1 86 . 1 . 1 8 8 SER C C 13 175.463 0.000 . 1 . . . . . 120 SER C . 50215 1 87 . 1 . 1 8 8 SER CA C 13 58.277 0.064 . 1 . . . . . 120 SER CA . 50215 1 88 . 1 . 1 8 8 SER CB C 13 64.185 0.057 . 1 . . . . . 120 SER CB . 50215 1 89 . 1 . 1 8 8 SER N N 15 119.097 0.052 . 1 . . . . . 120 SER N . 50215 1 90 . 1 . 1 9 9 VAL H H 1 8.389 0.003 . 1 . . . . . 121 VAL H . 50215 1 91 . 1 . 1 9 9 VAL HA H 1 3.785 0.006 . 1 . . . . . 121 VAL HA . 50215 1 92 . 1 . 1 9 9 VAL HB H 1 1.845 0.005 . 1 . . . . . 121 VAL HB . 50215 1 93 . 1 . 1 9 9 VAL HG11 H 1 0.950 0.001 . 2 . . . . . 121 VAL HG11 . 50215 1 94 . 1 . 1 9 9 VAL HG12 H 1 0.950 0.001 . 2 . . . . . 121 VAL HG12 . 50215 1 95 . 1 . 1 9 9 VAL HG13 H 1 0.950 0.001 . 2 . . . . . 121 VAL HG13 . 50215 1 96 . 1 . 1 9 9 VAL HG21 H 1 0.956 0.004 . 2 . . . . . 121 VAL HG21 . 50215 1 97 . 1 . 1 9 9 VAL HG22 H 1 0.956 0.004 . 2 . . . . . 121 VAL HG22 . 50215 1 98 . 1 . 1 9 9 VAL HG23 H 1 0.956 0.004 . 2 . . . . . 121 VAL HG23 . 50215 1 99 . 1 . 1 9 9 VAL C C 13 177.129 0.000 . 1 . . . . . 121 VAL C . 50215 1 100 . 1 . 1 9 9 VAL CA C 13 65.986 0.021 . 1 . . . . . 121 VAL CA . 50215 1 101 . 1 . 1 9 9 VAL CB C 13 31.898 0.000 . 1 . . . . . 121 VAL CB . 50215 1 102 . 1 . 1 9 9 VAL CG1 C 13 20.861 0.000 . 2 . . . . . 121 VAL CG1 . 50215 1 103 . 1 . 1 9 9 VAL CG2 C 13 23.025 0.039 . 2 . . . . . 121 VAL CG2 . 50215 1 104 . 1 . 1 9 9 VAL N N 15 123.473 0.029 . 1 . . . . . 121 VAL N . 50215 1 105 . 1 . 1 10 10 GLU H H 1 8.591 0.003 . 1 . . . . . 122 GLU H . 50215 1 106 . 1 . 1 10 10 GLU HA H 1 4.096 0.012 . 1 . . . . . 122 GLU HA . 50215 1 107 . 1 . 1 10 10 GLU C C 13 178.913 0.000 . 1 . . . . . 122 GLU C . 50215 1 108 . 1 . 1 10 10 GLU CA C 13 60.057 0.026 . 1 . . . . . 122 GLU CA . 50215 1 109 . 1 . 1 10 10 GLU CB C 13 29.104 0.000 . 1 . . . . . 122 GLU CB . 50215 1 110 . 1 . 1 10 10 GLU N N 15 120.289 0.021 . 1 . . . . . 122 GLU N . 50215 1 111 . 1 . 1 11 11 ARG H H 1 7.788 0.004 . 1 . . . . . 123 ARG H . 50215 1 112 . 1 . 1 11 11 ARG HA H 1 3.982 0.006 . 1 . . . . . 123 ARG HA . 50215 1 113 . 1 . 1 11 11 ARG C C 13 179.753 0.000 . 1 . . . . . 123 ARG C . 50215 1 114 . 1 . 1 11 11 ARG CA C 13 59.503 0.079 . 1 . . . . . 123 ARG CA . 50215 1 115 . 1 . 1 11 11 ARG CB C 13 30.335 0.000 . 1 . . . . . 123 ARG CB . 50215 1 116 . 1 . 1 11 11 ARG N N 15 119.997 0.042 . 1 . . . . . 123 ARG N . 50215 1 117 . 1 . 1 12 12 TYR H H 1 7.946 0.006 . 1 . . . . . 124 TYR H . 50215 1 118 . 1 . 1 12 12 TYR HA H 1 4.190 0.002 . 1 . . . . . 124 TYR HA . 50215 1 119 . 1 . 1 12 12 TYR HB2 H 1 3.294 0.003 . 2 . . . . . 124 TYR HB2 . 50215 1 120 . 1 . 1 12 12 TYR HB3 H 1 2.910 0.003 . 2 . . . . . 124 TYR HB3 . 50215 1 121 . 1 . 1 12 12 TYR HD1 H 1 6.990 0.002 . 1 . . . . . 124 TYR HD1 . 50215 1 122 . 1 . 1 12 12 TYR HD2 H 1 6.990 0.002 . 1 . . . . . 124 TYR HD2 . 50215 1 123 . 1 . 1 12 12 TYR HE1 H 1 6.698 0.001 . 1 . . . . . 124 TYR HE1 . 50215 1 124 . 1 . 1 12 12 TYR HE2 H 1 6.698 0.001 . 1 . . . . . 124 TYR HE2 . 50215 1 125 . 1 . 1 12 12 TYR C C 13 176.309 0.000 . 1 . . . . . 124 TYR C . 50215 1 126 . 1 . 1 12 12 TYR CA C 13 62.644 0.028 . 1 . . . . . 124 TYR CA . 50215 1 127 . 1 . 1 12 12 TYR CB C 13 39.506 0.051 . 1 . . . . . 124 TYR CB . 50215 1 128 . 1 . 1 12 12 TYR CD1 C 13 132.853 0.000 . 1 . . . . . 124 TYR CD1 . 50215 1 129 . 1 . 1 12 12 TYR CD2 C 13 132.853 0.000 . 1 . . . . . 124 TYR CD2 . 50215 1 130 . 1 . 1 12 12 TYR CE1 C 13 118.291 0.000 . 1 . . . . . 124 TYR CE1 . 50215 1 131 . 1 . 1 12 12 TYR CE2 C 13 118.291 0.000 . 1 . . . . . 124 TYR CE2 . 50215 1 132 . 1 . 1 12 12 TYR N N 15 121.733 0.019 . 1 . . . . . 124 TYR N . 50215 1 133 . 1 . 1 13 13 GLU H H 1 9.380 0.004 . 1 . . . . . 125 GLU H . 50215 1 134 . 1 . 1 13 13 GLU HA H 1 3.883 0.005 . 1 . . . . . 125 GLU HA . 50215 1 135 . 1 . 1 13 13 GLU C C 13 180.173 0.000 . 1 . . . . . 125 GLU C . 50215 1 136 . 1 . 1 13 13 GLU CA C 13 59.410 0.005 . 1 . . . . . 125 GLU CA . 50215 1 137 . 1 . 1 13 13 GLU CB C 13 29.149 0.000 . 1 . . . . . 125 GLU CB . 50215 1 138 . 1 . 1 13 13 GLU N N 15 118.335 0.059 . 1 . . . . . 125 GLU N . 50215 1 139 . 1 . 1 14 14 ARG H H 1 8.183 0.003 . 1 . . . . . 126 ARG H . 50215 1 140 . 1 . 1 14 14 ARG HA H 1 4.146 0.007 . 1 . . . . . 126 ARG HA . 50215 1 141 . 1 . 1 14 14 ARG C C 13 178.872 0.039 . 1 . . . . . 126 ARG C . 50215 1 142 . 1 . 1 14 14 ARG CA C 13 59.374 0.037 . 1 . . . . . 126 ARG CA . 50215 1 143 . 1 . 1 14 14 ARG CB C 13 30.210 0.000 . 1 . . . . . 126 ARG CB . 50215 1 144 . 1 . 1 14 14 ARG N N 15 121.057 0.086 . 1 . . . . . 126 ARG N . 50215 1 145 . 1 . 1 15 15 LEU H H 1 7.427 0.003 . 1 . . . . . 127 LEU H . 50215 1 146 . 1 . 1 15 15 LEU HA H 1 4.075 0.003 . 1 . . . . . 127 LEU HA . 50215 1 147 . 1 . 1 15 15 LEU HB2 H 1 1.882 0.000 . 2 . . . . . 127 LEU HB2 . 50215 1 148 . 1 . 1 15 15 LEU HB3 H 1 1.514 0.000 . 2 . . . . . 127 LEU HB3 . 50215 1 149 . 1 . 1 15 15 LEU HG H 1 1.141 0.000 . 1 . . . . . 127 LEU HG . 50215 1 150 . 1 . 1 15 15 LEU HD11 H 1 0.351 0.003 . 2 . . . . . 127 LEU HD11 . 50215 1 151 . 1 . 1 15 15 LEU HD12 H 1 0.351 0.003 . 2 . . . . . 127 LEU HD12 . 50215 1 152 . 1 . 1 15 15 LEU HD13 H 1 0.351 0.003 . 2 . . . . . 127 LEU HD13 . 50215 1 153 . 1 . 1 15 15 LEU HD21 H 1 0.510 0.005 . 2 . . . . . 127 LEU HD21 . 50215 1 154 . 1 . 1 15 15 LEU HD22 H 1 0.510 0.005 . 2 . . . . . 127 LEU HD22 . 50215 1 155 . 1 . 1 15 15 LEU HD23 H 1 0.510 0.005 . 2 . . . . . 127 LEU HD23 . 50215 1 156 . 1 . 1 15 15 LEU C C 13 178.129 0.000 . 1 . . . . . 127 LEU C . 50215 1 157 . 1 . 1 15 15 LEU CA C 13 57.561 0.011 . 1 . . . . . 127 LEU CA . 50215 1 158 . 1 . 1 15 15 LEU CB C 13 40.581 0.011 . 1 . . . . . 127 LEU CB . 50215 1 159 . 1 . 1 15 15 LEU CG C 13 27.370 0.000 . 1 . . . . . 127 LEU CG . 50215 1 160 . 1 . 1 15 15 LEU CD1 C 13 26.249 0.000 . 2 . . . . . 127 LEU CD1 . 50215 1 161 . 1 . 1 15 15 LEU CD2 C 13 21.811 0.000 . 2 . . . . . 127 LEU CD2 . 50215 1 162 . 1 . 1 15 15 LEU N N 15 121.900 0.026 . 1 . . . . . 127 LEU N . 50215 1 163 . 1 . 1 16 16 MET H H 1 8.568 0.004 . 1 . . . . . 128 MET H . 50215 1 164 . 1 . 1 16 16 MET HA H 1 4.246 0.003 . 1 . . . . . 128 MET HA . 50215 1 165 . 1 . 1 16 16 MET HE1 H 1 1.995 0.000 . 1 . . . . . 128 MET HE1 . 50215 1 166 . 1 . 1 16 16 MET HE2 H 1 1.995 0.000 . 1 . . . . . 128 MET HE2 . 50215 1 167 . 1 . 1 16 16 MET HE3 H 1 1.995 0.000 . 1 . . . . . 128 MET HE3 . 50215 1 168 . 1 . 1 16 16 MET C C 13 177.941 0.000 . 1 . . . . . 128 MET C . 50215 1 169 . 1 . 1 16 16 MET CA C 13 57.631 0.016 . 1 . . . . . 128 MET CA . 50215 1 170 . 1 . 1 16 16 MET CE C 13 17.581 0.000 . 1 . . . . . 128 MET CE . 50215 1 171 . 1 . 1 16 16 MET N N 15 119.858 0.040 . 1 . . . . . 128 MET N . 50215 1 172 . 1 . 1 17 17 ALA H H 1 8.155 0.004 . 1 . . . . . 129 ALA H . 50215 1 173 . 1 . 1 17 17 ALA HA H 1 4.147 0.013 . 1 . . . . . 129 ALA HA . 50215 1 174 . 1 . 1 17 17 ALA HB1 H 1 1.519 0.007 . 1 . . . . . 129 ALA HB1 . 50215 1 175 . 1 . 1 17 17 ALA HB2 H 1 1.519 0.007 . 1 . . . . . 129 ALA HB2 . 50215 1 176 . 1 . 1 17 17 ALA HB3 H 1 1.519 0.007 . 1 . . . . . 129 ALA HB3 . 50215 1 177 . 1 . 1 17 17 ALA C C 13 181.108 0.000 . 1 . . . . . 129 ALA C . 50215 1 178 . 1 . 1 17 17 ALA CA C 13 55.260 0.039 . 1 . . . . . 129 ALA CA . 50215 1 179 . 1 . 1 17 17 ALA CB C 13 17.757 0.006 . 1 . . . . . 129 ALA CB . 50215 1 180 . 1 . 1 17 17 ALA N N 15 121.502 0.070 . 1 . . . . . 129 ALA N . 50215 1 181 . 1 . 1 18 18 ARG H H 1 7.751 0.003 . 1 . . . . . 130 ARG H . 50215 1 182 . 1 . 1 18 18 ARG HA H 1 4.141 0.001 . 1 . . . . . 130 ARG HA . 50215 1 183 . 1 . 1 18 18 ARG C C 13 179.513 0.000 . 1 . . . . . 130 ARG C . 50215 1 184 . 1 . 1 18 18 ARG CA C 13 59.217 0.106 . 1 . . . . . 130 ARG CA . 50215 1 185 . 1 . 1 18 18 ARG N N 15 119.466 0.060 . 1 . . . . . 130 ARG N . 50215 1 186 . 1 . 1 19 19 TYR H H 1 9.067 0.004 . 1 . . . . . 131 TYR H . 50215 1 187 . 1 . 1 19 19 TYR HA H 1 4.087 0.010 . 1 . . . . . 131 TYR HA . 50215 1 188 . 1 . 1 19 19 TYR HB2 H 1 3.543 0.006 . 2 . . . . . 131 TYR HB2 . 50215 1 189 . 1 . 1 19 19 TYR HB3 H 1 2.961 0.035 . 2 . . . . . 131 TYR HB3 . 50215 1 190 . 1 . 1 19 19 TYR HD1 H 1 6.913 0.001 . 1 . . . . . 131 TYR HD1 . 50215 1 191 . 1 . 1 19 19 TYR HD2 H 1 6.913 0.001 . 1 . . . . . 131 TYR HD2 . 50215 1 192 . 1 . 1 19 19 TYR HE1 H 1 6.618 0.001 . 1 . . . . . 131 TYR HE1 . 50215 1 193 . 1 . 1 19 19 TYR HE2 H 1 6.618 0.001 . 1 . . . . . 131 TYR HE2 . 50215 1 194 . 1 . 1 19 19 TYR C C 13 176.541 0.000 . 1 . . . . . 131 TYR C . 50215 1 195 . 1 . 1 19 19 TYR CA C 13 62.639 0.074 . 1 . . . . . 131 TYR CA . 50215 1 196 . 1 . 1 19 19 TYR CB C 13 38.558 0.061 . 1 . . . . . 131 TYR CB . 50215 1 197 . 1 . 1 19 19 TYR CD1 C 13 132.361 0.000 . 1 . . . . . 131 TYR CD1 . 50215 1 198 . 1 . 1 19 19 TYR CD2 C 13 132.361 0.000 . 1 . . . . . 131 TYR CD2 . 50215 1 199 . 1 . 1 19 19 TYR CE1 C 13 118.428 0.000 . 1 . . . . . 131 TYR CE1 . 50215 1 200 . 1 . 1 19 19 TYR CE2 C 13 118.428 0.000 . 1 . . . . . 131 TYR CE2 . 50215 1 201 . 1 . 1 19 19 TYR N N 15 122.941 0.024 . 1 . . . . . 131 TYR N . 50215 1 202 . 1 . 1 20 20 LYS H H 1 8.815 0.004 . 1 . . . . . 132 LYS H . 50215 1 203 . 1 . 1 20 20 LYS HA H 1 3.978 0.000 . 1 . . . . . 132 LYS HA . 50215 1 204 . 1 . 1 20 20 LYS C C 13 179.829 0.000 . 1 . . . . . 132 LYS C . 50215 1 205 . 1 . 1 20 20 LYS CA C 13 59.105 0.047 . 1 . . . . . 132 LYS CA . 50215 1 206 . 1 . 1 20 20 LYS CB C 13 31.912 0.000 . 1 . . . . . 132 LYS CB . 50215 1 207 . 1 . 1 20 20 LYS N N 15 118.538 0.014 . 1 . . . . . 132 LYS N . 50215 1 208 . 1 . 1 21 21 GLU H H 1 7.794 0.002 . 1 . . . . . 133 GLU H . 50215 1 209 . 1 . 1 21 21 GLU HA H 1 4.112 0.003 . 1 . . . . . 133 GLU HA . 50215 1 210 . 1 . 1 21 21 GLU HB2 H 1 2.133 0.000 . 1 . . . . . 133 GLU HB2 . 50215 1 211 . 1 . 1 21 21 GLU C C 13 178.568 0.000 . 1 . . . . . 133 GLU C . 50215 1 212 . 1 . 1 21 21 GLU CA C 13 59.182 0.038 . 1 . . . . . 133 GLU CA . 50215 1 213 . 1 . 1 21 21 GLU CB C 13 29.512 0.000 . 1 . . . . . 133 GLU CB . 50215 1 214 . 1 . 1 21 21 GLU N N 15 119.393 0.057 . 1 . . . . . 133 GLU N . 50215 1 215 . 1 . 1 22 22 LEU H H 1 7.819 0.004 . 1 . . . . . 134 LEU H . 50215 1 216 . 1 . 1 22 22 LEU HA H 1 4.121 0.009 . 1 . . . . . 134 LEU HA . 50215 1 217 . 1 . 1 22 22 LEU HB2 H 1 1.634 0.007 . 2 . . . . . 134 LEU HB2 . 50215 1 218 . 1 . 1 22 22 LEU HB3 H 1 1.640 0.002 . 2 . . . . . 134 LEU HB3 . 50215 1 219 . 1 . 1 22 22 LEU HG H 1 1.366 0.004 . 1 . . . . . 134 LEU HG . 50215 1 220 . 1 . 1 22 22 LEU HD11 H 1 0.471 0.004 . 2 . . . . . 134 LEU HD11 . 50215 1 221 . 1 . 1 22 22 LEU HD12 H 1 0.471 0.004 . 2 . . . . . 134 LEU HD12 . 50215 1 222 . 1 . 1 22 22 LEU HD13 H 1 0.471 0.004 . 2 . . . . . 134 LEU HD13 . 50215 1 223 . 1 . 1 22 22 LEU HD21 H 1 0.739 0.006 . 2 . . . . . 134 LEU HD21 . 50215 1 224 . 1 . 1 22 22 LEU HD22 H 1 0.739 0.006 . 2 . . . . . 134 LEU HD22 . 50215 1 225 . 1 . 1 22 22 LEU HD23 H 1 0.739 0.006 . 2 . . . . . 134 LEU HD23 . 50215 1 226 . 1 . 1 22 22 LEU C C 13 179.786 0.000 . 1 . . . . . 134 LEU C . 50215 1 227 . 1 . 1 22 22 LEU CA C 13 57.479 0.041 . 1 . . . . . 134 LEU CA . 50215 1 228 . 1 . 1 22 22 LEU CB C 13 41.423 0.050 . 1 . . . . . 134 LEU CB . 50215 1 229 . 1 . 1 22 22 LEU CG C 13 26.876 0.057 . 1 . . . . . 134 LEU CG . 50215 1 230 . 1 . 1 22 22 LEU CD1 C 13 25.060 0.086 . 2 . . . . . 134 LEU CD1 . 50215 1 231 . 1 . 1 22 22 LEU CD2 C 13 23.933 0.055 . 2 . . . . . 134 LEU CD2 . 50215 1 232 . 1 . 1 22 22 LEU N N 15 121.370 0.019 . 1 . . . . . 134 LEU N . 50215 1 233 . 1 . 1 23 23 GLU H H 1 8.686 0.004 . 1 . . . . . 135 GLU H . 50215 1 234 . 1 . 1 23 23 GLU HA H 1 4.103 0.000 . 1 . . . . . 135 GLU HA . 50215 1 235 . 1 . 1 23 23 GLU C C 13 178.660 0.000 . 1 . . . . . 135 GLU C . 50215 1 236 . 1 . 1 23 23 GLU CA C 13 59.911 0.013 . 1 . . . . . 135 GLU CA . 50215 1 237 . 1 . 1 23 23 GLU CB C 13 29.921 0.000 . 1 . . . . . 135 GLU CB . 50215 1 238 . 1 . 1 23 23 GLU N N 15 121.937 0.017 . 1 . . . . . 135 GLU N . 50215 1 239 . 1 . 1 24 24 LYS H H 1 7.738 0.003 . 1 . . . . . 136 LYS H . 50215 1 240 . 1 . 1 24 24 LYS HA H 1 4.009 0.006 . 1 . . . . . 136 LYS HA . 50215 1 241 . 1 . 1 24 24 LYS C C 13 178.908 0.000 . 1 . . . . . 136 LYS C . 50215 1 242 . 1 . 1 24 24 LYS CA C 13 59.061 0.014 . 1 . . . . . 136 LYS CA . 50215 1 243 . 1 . 1 24 24 LYS CB C 13 32.531 0.000 . 1 . . . . . 136 LYS CB . 50215 1 244 . 1 . 1 24 24 LYS N N 15 118.858 0.043 . 1 . . . . . 136 LYS N . 50215 1 245 . 1 . 1 25 25 GLN H H 1 7.830 0.004 . 1 . . . . . 137 GLN H . 50215 1 246 . 1 . 1 25 25 GLN HA H 1 4.124 0.006 . 1 . . . . . 137 GLN HA . 50215 1 247 . 1 . 1 25 25 GLN HE21 H 1 7.610 0.005 . 1 . . . . . 137 GLN HE1 . 50215 1 248 . 1 . 1 25 25 GLN HE22 H 1 6.852 0.005 . 1 . . . . . 137 GLN HE2 . 50215 1 249 . 1 . 1 25 25 GLN C C 13 177.799 0.000 . 1 . . . . . 137 GLN C . 50215 1 250 . 1 . 1 25 25 GLN CA C 13 57.555 0.028 . 1 . . . . . 137 GLN CA . 50215 1 251 . 1 . 1 25 25 GLN CB C 13 28.434 0.000 . 1 . . . . . 137 GLN CB . 50215 1 252 . 1 . 1 25 25 GLN CG C 13 33.526 0.000 . 1 . . . . . 137 GLN CG . 50215 1 253 . 1 . 1 25 25 GLN N N 15 117.652 0.051 . 1 . . . . . 137 GLN N . 50215 1 254 . 1 . 1 25 25 GLN NE2 N 15 112.003 0.020 . 1 . . . . . 137 GLN NE2 . 50215 1 255 . 1 . 1 26 26 SER H H 1 7.998 0.005 . 1 . . . . . 138 SER H . 50215 1 256 . 1 . 1 26 26 SER HA H 1 4.242 0.010 . 1 . . . . . 138 SER HA . 50215 1 257 . 1 . 1 26 26 SER HB2 H 1 3.834 0.003 . 2 . . . . . 138 SER HB2 . 50215 1 258 . 1 . 1 26 26 SER HB3 H 1 3.832 0.000 . 2 . . . . . 138 SER HB3 . 50215 1 259 . 1 . 1 26 26 SER CA C 13 60.292 0.083 . 1 . . . . . 138 SER CA . 50215 1 260 . 1 . 1 26 26 SER CB C 13 63.307 0.080 . 1 . . . . . 138 SER CB . 50215 1 261 . 1 . 1 26 26 SER N N 15 115.051 0.012 . 1 . . . . . 138 SER N . 50215 1 262 . 1 . 1 27 27 HIS H H 1 7.858 0.005 . 1 . . . . . 139 HIS H . 50215 1 263 . 1 . 1 27 27 HIS HA H 1 4.558 0.006 . 1 . . . . . 139 HIS HA . 50215 1 264 . 1 . 1 27 27 HIS HB2 H 1 3.173 0.012 . 2 . . . . . 139 HIS HB2 . 50215 1 265 . 1 . 1 27 27 HIS HB3 H 1 3.123 0.026 . 2 . . . . . 139 HIS HB3 . 50215 1 266 . 1 . 1 27 27 HIS C C 13 176.291 0.000 . 1 . . . . . 139 HIS C . 50215 1 267 . 1 . 1 27 27 HIS CA C 13 57.042 0.049 . 1 . . . . . 139 HIS CA . 50215 1 268 . 1 . 1 27 27 HIS CB C 13 30.596 0.028 . 1 . . . . . 139 HIS CB . 50215 1 269 . 1 . 1 27 27 HIS N N 15 120.563 0.041 . 1 . . . . . 139 HIS N . 50215 1 270 . 1 . 1 28 28 ARG H H 1 7.935 0.002 . 1 . . . . . 140 ARG H . 50215 1 271 . 1 . 1 28 28 ARG HA H 1 4.268 0.002 . 1 . . . . . 140 ARG HA . 50215 1 272 . 1 . 1 28 28 ARG HB2 H 1 1.850 0.000 . 1 . . . . . 140 ARG HB2 . 50215 1 273 . 1 . 1 28 28 ARG HB3 H 1 1.850 0.000 . 1 . . . . . 140 ARG HB3 . 50215 1 274 . 1 . 1 28 28 ARG C C 13 176.730 0.000 . 1 . . . . . 140 ARG C . 50215 1 275 . 1 . 1 28 28 ARG CA C 13 56.878 0.046 . 1 . . . . . 140 ARG CA . 50215 1 276 . 1 . 1 28 28 ARG CB C 13 30.624 0.000 . 1 . . . . . 140 ARG CB . 50215 1 277 . 1 . 1 28 28 ARG N N 15 120.588 0.030 . 1 . . . . . 140 ARG N . 50215 1 278 . 1 . 1 29 29 ARG H H 1 8.248 0.006 . 1 . . . . . 141 ARG H . 50215 1 279 . 1 . 1 29 29 ARG HA H 1 4.301 0.003 . 1 . . . . . 141 ARG HA . 50215 1 280 . 1 . 1 29 29 ARG HB2 H 1 1.855 0.000 . 1 . . . . . 141 ARG HB2 . 50215 1 281 . 1 . 1 29 29 ARG HB3 H 1 1.855 0.000 . 1 . . . . . 141 ARG HB3 . 50215 1 282 . 1 . 1 29 29 ARG C C 13 176.506 0.000 . 1 . . . . . 141 ARG C . 50215 1 283 . 1 . 1 29 29 ARG CA C 13 56.488 0.000 . 1 . . . . . 141 ARG CA . 50215 1 284 . 1 . 1 29 29 ARG CB C 13 30.694 0.000 . 1 . . . . . 141 ARG CB . 50215 1 285 . 1 . 1 29 29 ARG N N 15 121.202 0.063 . 1 . . . . . 141 ARG N . 50215 1 286 . 1 . 1 30 30 GLN H H 1 8.310 0.006 . 1 . . . . . 142 GLN H . 50215 1 287 . 1 . 1 30 30 GLN HA H 1 4.303 0.003 . 1 . . . . . 142 GLN HA . 50215 1 288 . 1 . 1 30 30 GLN HB2 H 1 2.009 0.007 . 1 . . . . . 142 GLN HB2 . 50215 1 289 . 1 . 1 30 30 GLN HB3 H 1 2.009 0.007 . 1 . . . . . 142 GLN HB3 . 50215 1 290 . 1 . 1 30 30 GLN HG2 H 1 2.385 0.000 . 1 . . . . . 142 GLN HG2 . 50215 1 291 . 1 . 1 30 30 GLN HG3 H 1 2.385 0.000 . 1 . . . . . 142 GLN HG3 . 50215 1 292 . 1 . 1 30 30 GLN HE21 H 1 7.513 0.005 . 1 . . . . . 142 GLN HE1 . 50215 1 293 . 1 . 1 30 30 GLN HE22 H 1 6.885 0.005 . 1 . . . . . 142 GLN HE2 . 50215 1 294 . 1 . 1 30 30 GLN C C 13 176.506 0.000 . 1 . . . . . 142 GLN C . 50215 1 295 . 1 . 1 30 30 GLN CA C 13 56.191 0.048 . 1 . . . . . 142 GLN CA . 50215 1 296 . 1 . 1 30 30 GLN CB C 13 29.531 0.030 . 1 . . . . . 142 GLN CB . 50215 1 297 . 1 . 1 30 30 GLN CG C 13 33.837 0.007 . 1 . . . . . 142 GLN CG . 50215 1 298 . 1 . 1 30 30 GLN N N 15 120.695 0.025 . 1 . . . . . 142 GLN N . 50215 1 299 . 1 . 1 30 30 GLN NE2 N 15 112.453 0.020 . 1 . . . . . 142 GLN NE2 . 50215 1 300 . 1 . 1 31 31 GLY H H 1 8.378 0.004 . 1 . . . . . 143 GLY H . 50215 1 301 . 1 . 1 31 31 GLY HA2 H 1 3.957 0.001 . 1 . . . . . 143 GLY HA2 . 50215 1 302 . 1 . 1 31 31 GLY HA3 H 1 3.957 0.001 . 1 . . . . . 143 GLY HA3 . 50215 1 303 . 1 . 1 31 31 GLY C C 13 173.975 0.000 . 1 . . . . . 143 GLY C . 50215 1 304 . 1 . 1 31 31 GLY CA C 13 45.281 0.020 . 1 . . . . . 143 GLY CA . 50215 1 305 . 1 . 1 31 31 GLY N N 15 109.994 0.053 . 1 . . . . . 143 GLY N . 50215 1 306 . 1 . 1 32 32 LYS H H 1 8.206 0.003 . 1 . . . . . 144 LYS H . 50215 1 307 . 1 . 1 32 32 LYS HA H 1 4.309 0.005 . 1 . . . . . 144 LYS HA . 50215 1 308 . 1 . 1 32 32 LYS HB2 H 1 1.807 0.002 . 2 . . . . . 144 LYS HB2 . 50215 1 309 . 1 . 1 32 32 LYS HB3 H 1 1.744 0.043 . 2 . . . . . 144 LYS HB3 . 50215 1 310 . 1 . 1 32 32 LYS HE2 H 1 2.966 0.000 . 1 . . . . . 144 LYS HE2 . 50215 1 311 . 1 . 1 32 32 LYS HE3 H 1 2.966 0.000 . 1 . . . . . 144 LYS HE3 . 50215 1 312 . 1 . 1 32 32 LYS CA C 13 56.412 0.071 . 1 . . . . . 144 LYS CA . 50215 1 313 . 1 . 1 32 32 LYS CB C 13 33.142 0.041 . 1 . . . . . 144 LYS CB . 50215 1 314 . 1 . 1 32 32 LYS N N 15 121.134 0.089 . 1 . . . . . 144 LYS N . 50215 1 315 . 1 . 1 33 33 ARG H H 1 8.468 0.006 . 1 . . . . . 145 ARG H . 50215 1 316 . 1 . 1 33 33 ARG HA H 1 4.355 0.006 . 1 . . . . . 145 ARG HA . 50215 1 317 . 1 . 1 33 33 ARG HB2 H 1 1.796 0.021 . 2 . . . . . 145 ARG HB2 . 50215 1 318 . 1 . 1 33 33 ARG HB3 H 1 1.841 0.024 . 2 . . . . . 145 ARG HB3 . 50215 1 319 . 1 . 1 33 33 ARG HG2 H 1 1.619 0.002 . 1 . . . . . 145 ARG HG2 . 50215 1 320 . 1 . 1 33 33 ARG HG3 H 1 1.619 0.002 . 1 . . . . . 145 ARG HG3 . 50215 1 321 . 1 . 1 33 33 ARG HD2 H 1 3.185 0.006 . 1 . . . . . 145 ARG HD2 . 50215 1 322 . 1 . 1 33 33 ARG HD3 H 1 3.185 0.006 . 1 . . . . . 145 ARG HD3 . 50215 1 323 . 1 . 1 33 33 ARG CA C 13 56.200 0.040 . 1 . . . . . 145 ARG CA . 50215 1 324 . 1 . 1 33 33 ARG CB C 13 30.852 0.045 . 1 . . . . . 145 ARG CB . 50215 1 325 . 1 . 1 33 33 ARG CG C 13 27.158 0.051 . 1 . . . . . 145 ARG CG . 50215 1 326 . 1 . 1 33 33 ARG CD C 13 43.271 0.148 . 1 . . . . . 145 ARG CD . 50215 1 327 . 1 . 1 33 33 ARG N N 15 122.724 0.056 . 1 . . . . . 145 ARG N . 50215 1 328 . 1 . 1 34 34 SER H H 1 8.400 0.005 . 1 . . . . . 146 SER H . 50215 1 329 . 1 . 1 34 34 SER HA H 1 4.428 0.006 . 1 . . . . . 146 SER HA . 50215 1 330 . 1 . 1 34 34 SER HB2 H 1 3.832 0.005 . 2 . . . . . 146 SER HB2 . 50215 1 331 . 1 . 1 34 34 SER HB3 H 1 3.827 0.001 . 2 . . . . . 146 SER HB3 . 50215 1 332 . 1 . 1 34 34 SER C C 13 173.998 0.000 . 1 . . . . . 146 SER C . 50215 1 333 . 1 . 1 34 34 SER CA C 13 58.331 0.083 . 1 . . . . . 146 SER CA . 50215 1 334 . 1 . 1 34 34 SER CB C 13 63.818 0.040 . 1 . . . . . 146 SER CB . 50215 1 335 . 1 . 1 34 34 SER N N 15 117.463 0.033 . 1 . . . . . 146 SER N . 50215 1 336 . 1 . 1 35 35 GLU H H 1 8.346 0.002 . 1 . . . . . 147 GLU H . 50215 1 337 . 1 . 1 35 35 GLU HA H 1 4.599 0.006 . 1 . . . . . 147 GLU HA . 50215 1 338 . 1 . 1 35 35 GLU HB2 H 1 2.034 0.001 . 2 . . . . . 147 GLU HB2 . 50215 1 339 . 1 . 1 35 35 GLU HB3 H 1 1.861 0.007 . 2 . . . . . 147 GLU HB3 . 50215 1 340 . 1 . 1 35 35 GLU HG2 H 1 2.276 0.008 . 1 . . . . . 147 GLU HG2 . 50215 1 341 . 1 . 1 35 35 GLU C C 13 174.292 0.000 . 1 . . . . . 147 GLU C . 50215 1 342 . 1 . 1 35 35 GLU CA C 13 54.405 0.045 . 1 . . . . . 147 GLU CA . 50215 1 343 . 1 . 1 35 35 GLU CB C 13 29.593 0.107 . 1 . . . . . 147 GLU CB . 50215 1 344 . 1 . 1 35 35 GLU CG C 13 36.004 0.005 . 1 . . . . . 147 GLU CG . 50215 1 345 . 1 . 1 35 35 GLU N N 15 123.883 0.036 . 1 . . . . . 147 GLU N . 50215 1 346 . 1 . 1 36 36 PRO HA H 1 4.433 0.011 . 1 . . . . . 148 PRO HA . 50215 1 347 . 1 . 1 36 36 PRO HB2 H 1 2.245 0.006 . 2 . . . . . 148 PRO HB2 . 50215 1 348 . 1 . 1 36 36 PRO HB3 H 1 1.848 0.007 . 2 . . . . . 148 PRO HB3 . 50215 1 349 . 1 . 1 36 36 PRO HG2 H 1 1.980 0.009 . 2 . . . . . 148 PRO HG2 . 50215 1 350 . 1 . 1 36 36 PRO HG3 H 1 2.000 0.016 . 2 . . . . . 148 PRO HG3 . 50215 1 351 . 1 . 1 36 36 PRO HD2 H 1 3.686 0.005 . 2 . . . . . 148 PRO HD2 . 50215 1 352 . 1 . 1 36 36 PRO HD3 H 1 3.786 0.006 . 2 . . . . . 148 PRO HD3 . 50215 1 353 . 1 . 1 36 36 PRO C C 13 176.680 0.000 . 1 . . . . . 148 PRO C . 50215 1 354 . 1 . 1 36 36 PRO CA C 13 63.119 0.027 . 1 . . . . . 148 PRO CA . 50215 1 355 . 1 . 1 36 36 PRO CB C 13 32.125 0.067 . 1 . . . . . 148 PRO CB . 50215 1 356 . 1 . 1 36 36 PRO CG C 13 27.469 0.061 . 1 . . . . . 148 PRO CG . 50215 1 357 . 1 . 1 36 36 PRO CD C 13 50.625 0.004 . 1 . . . . . 148 PRO CD . 50215 1 358 . 1 . 1 37 37 VAL H H 1 8.339 0.004 . 1 . . . . . 149 VAL H . 50215 1 359 . 1 . 1 37 37 VAL HA H 1 4.104 0.007 . 1 . . . . . 149 VAL HA . 50215 1 360 . 1 . 1 37 37 VAL HB H 1 2.037 0.013 . 1 . . . . . 149 VAL HB . 50215 1 361 . 1 . 1 37 37 VAL HG11 H 1 0.922 0.001 . 1 . . . . . 149 VAL HG11 . 50215 1 362 . 1 . 1 37 37 VAL HG12 H 1 0.922 0.001 . 1 . . . . . 149 VAL HG12 . 50215 1 363 . 1 . 1 37 37 VAL HG13 H 1 0.922 0.001 . 1 . . . . . 149 VAL HG13 . 50215 1 364 . 1 . 1 37 37 VAL HG21 H 1 0.922 0.001 . 1 . . . . . 149 VAL HG21 . 50215 1 365 . 1 . 1 37 37 VAL HG22 H 1 0.922 0.001 . 1 . . . . . 149 VAL HG22 . 50215 1 366 . 1 . 1 37 37 VAL HG23 H 1 0.922 0.001 . 1 . . . . . 149 VAL HG23 . 50215 1 367 . 1 . 1 37 37 VAL C C 13 176.216 0.029 . 1 . . . . . 149 VAL C . 50215 1 368 . 1 . 1 37 37 VAL CA C 13 62.384 0.029 . 1 . . . . . 149 VAL CA . 50215 1 369 . 1 . 1 37 37 VAL CB C 13 32.801 0.000 . 1 . . . . . 149 VAL CB . 50215 1 370 . 1 . 1 37 37 VAL CG1 C 13 21.255 0.000 . 1 . . . . . 149 VAL CG1 . 50215 1 371 . 1 . 1 37 37 VAL CG2 C 13 21.255 0.000 . 1 . . . . . 149 VAL CG2 . 50215 1 372 . 1 . 1 37 37 VAL N N 15 121.138 0.067 . 1 . . . . . 149 VAL N . 50215 1 373 . 1 . 1 38 38 VAL H H 1 8.280 0.003 . 1 . . . . . 150 VAL H . 50215 1 374 . 1 . 1 38 38 VAL HA H 1 4.117 0.013 . 1 . . . . . 150 VAL HA . 50215 1 375 . 1 . 1 38 38 VAL HB H 1 2.041 0.018 . 1 . . . . . 150 VAL HB . 50215 1 376 . 1 . 1 38 38 VAL HG11 H 1 0.922 0.001 . 1 . . . . . 150 VAL HG11 . 50215 1 377 . 1 . 1 38 38 VAL HG12 H 1 0.922 0.001 . 1 . . . . . 150 VAL HG12 . 50215 1 378 . 1 . 1 38 38 VAL HG13 H 1 0.922 0.001 . 1 . . . . . 150 VAL HG13 . 50215 1 379 . 1 . 1 38 38 VAL HG21 H 1 0.922 0.001 . 1 . . . . . 150 VAL HG21 . 50215 1 380 . 1 . 1 38 38 VAL HG22 H 1 0.922 0.001 . 1 . . . . . 150 VAL HG22 . 50215 1 381 . 1 . 1 38 38 VAL HG23 H 1 0.922 0.001 . 1 . . . . . 150 VAL HG23 . 50215 1 382 . 1 . 1 38 38 VAL C C 13 175.631 0.015 . 1 . . . . . 150 VAL C . 50215 1 383 . 1 . 1 38 38 VAL CA C 13 62.245 0.068 . 1 . . . . . 150 VAL CA . 50215 1 384 . 1 . 1 38 38 VAL CB C 13 32.872 0.071 . 1 . . . . . 150 VAL CB . 50215 1 385 . 1 . 1 38 38 VAL CG1 C 13 21.255 0.000 . 1 . . . . . 150 VAL CG1 . 50215 1 386 . 1 . 1 38 38 VAL CG2 C 13 21.255 0.000 . 1 . . . . . 150 VAL CG2 . 50215 1 387 . 1 . 1 38 38 VAL N N 15 124.159 0.158 . 1 . . . . . 150 VAL N . 50215 1 388 . 1 . 1 39 39 ASP H H 1 8.390 0.004 . 1 . . . . . 151 ASP H . 50215 1 389 . 1 . 1 39 39 ASP HA H 1 4.685 0.012 . 1 . . . . . 151 ASP HA . 50215 1 390 . 1 . 1 39 39 ASP HB2 H 1 2.652 0.022 . 2 . . . . . 151 ASP HB2 . 50215 1 391 . 1 . 1 39 39 ASP HB3 H 1 2.699 0.015 . 2 . . . . . 151 ASP HB3 . 50215 1 392 . 1 . 1 39 39 ASP C C 13 176.438 0.008 . 1 . . . . . 151 ASP C . 50215 1 393 . 1 . 1 39 39 ASP CA C 13 54.104 0.042 . 1 . . . . . 151 ASP CA . 50215 1 394 . 1 . 1 39 39 ASP CB C 13 41.229 0.114 . 1 . . . . . 151 ASP CB . 50215 1 395 . 1 . 1 39 39 ASP N N 15 124.902 0.019 . 1 . . . . . 151 ASP N . 50215 1 396 . 1 . 1 40 40 THR H H 1 8.053 0.004 . 1 . . . . . 152 THR H . 50215 1 397 . 1 . 1 40 40 THR HA H 1 3.955 0.015 . 1 . . . . . 152 THR HA . 50215 1 398 . 1 . 1 40 40 THR HB H 1 4.237 0.006 . 1 . . . . . 152 THR HB . 50215 1 399 . 1 . 1 40 40 THR HG21 H 1 1.236 0.003 . 1 . . . . . 152 THR HG21 . 50215 1 400 . 1 . 1 40 40 THR HG22 H 1 1.236 0.003 . 1 . . . . . 152 THR HG22 . 50215 1 401 . 1 . 1 40 40 THR HG23 H 1 1.236 0.003 . 1 . . . . . 152 THR HG23 . 50215 1 402 . 1 . 1 40 40 THR C C 13 175.828 0.000 . 1 . . . . . 152 THR C . 50215 1 403 . 1 . 1 40 40 THR CA C 13 64.356 0.019 . 1 . . . . . 152 THR CA . 50215 1 404 . 1 . 1 40 40 THR CB C 13 69.298 0.060 . 1 . . . . . 152 THR CB . 50215 1 405 . 1 . 1 40 40 THR CG2 C 13 22.148 0.000 . 1 . . . . . 152 THR CG2 . 50215 1 406 . 1 . 1 40 40 THR N N 15 115.499 0.028 . 1 . . . . . 152 THR N . 50215 1 407 . 1 . 1 41 41 GLN H H 1 8.410 0.002 . 1 . . . . . 153 GLN H . 50215 1 408 . 1 . 1 41 41 GLN HA H 1 3.907 0.006 . 1 . . . . . 153 GLN HA . 50215 1 409 . 1 . 1 41 41 GLN HE21 H 1 7.951 0.005 . 1 . . . . . 153 GLN HE1 . 50215 1 410 . 1 . 1 41 41 GLN HE22 H 1 6.923 0.005 . 1 . . . . . 153 GLN HE2 . 50215 1 411 . 1 . 1 41 41 GLN C C 13 176.784 0.000 . 1 . . . . . 153 GLN C . 50215 1 412 . 1 . 1 41 41 GLN CA C 13 58.028 0.019 . 1 . . . . . 153 GLN CA . 50215 1 413 . 1 . 1 41 41 GLN N N 15 121.801 0.079 . 1 . . . . . 153 GLN N . 50215 1 414 . 1 . 1 41 41 GLN NE2 N 15 116.435 0.020 . 1 . . . . . 153 GLN NE2 . 50215 1 415 . 1 . 1 42 42 ARG H H 1 7.930 0.004 . 1 . . . . . 154 ARG H . 50215 1 416 . 1 . 1 42 42 ARG HA H 1 4.165 0.007 . 1 . . . . . 154 ARG HA . 50215 1 417 . 1 . 1 42 42 ARG CA C 13 58.616 0.085 . 1 . . . . . 154 ARG CA . 50215 1 418 . 1 . 1 42 42 ARG N N 15 119.107 0.041 . 1 . . . . . 154 ARG N . 50215 1 419 . 1 . 1 43 43 VAL H H 1 7.533 0.004 . 1 . . . . . 155 VAL H . 50215 1 420 . 1 . 1 43 43 VAL HA H 1 3.488 0.015 . 1 . . . . . 155 VAL HA . 50215 1 421 . 1 . 1 43 43 VAL HB H 1 2.113 0.010 . 1 . . . . . 155 VAL HB . 50215 1 422 . 1 . 1 43 43 VAL HG11 H 1 0.934 0.005 . 2 . . . . . 155 VAL HG11 . 50215 1 423 . 1 . 1 43 43 VAL HG12 H 1 0.934 0.005 . 2 . . . . . 155 VAL HG12 . 50215 1 424 . 1 . 1 43 43 VAL HG13 H 1 0.934 0.005 . 2 . . . . . 155 VAL HG13 . 50215 1 425 . 1 . 1 43 43 VAL HG21 H 1 0.845 0.006 . 2 . . . . . 155 VAL HG21 . 50215 1 426 . 1 . 1 43 43 VAL HG22 H 1 0.845 0.006 . 2 . . . . . 155 VAL HG22 . 50215 1 427 . 1 . 1 43 43 VAL HG23 H 1 0.845 0.006 . 2 . . . . . 155 VAL HG23 . 50215 1 428 . 1 . 1 43 43 VAL C C 13 176.304 0.000 . 1 . . . . . 155 VAL C . 50215 1 429 . 1 . 1 43 43 VAL CA C 13 67.062 0.024 . 1 . . . . . 155 VAL CA . 50215 1 430 . 1 . 1 43 43 VAL CB C 13 31.844 0.065 . 1 . . . . . 155 VAL CB . 50215 1 431 . 1 . 1 43 43 VAL CG1 C 13 23.933 0.017 . 1 . . . . . 155 VAL CG1 . 50215 1 432 . 1 . 1 43 43 VAL N N 15 117.659 0.026 . 1 . . . . . 155 VAL N . 50215 1 433 . 1 . 1 44 44 LEU H H 1 7.743 0.010 . 1 . . . . . 156 LEU H . 50215 1 434 . 1 . 1 44 44 LEU HA H 1 4.068 0.007 . 1 . . . . . 156 LEU HA . 50215 1 435 . 1 . 1 44 44 LEU HB2 H 1 1.869 0.001 . 2 . . . . . 156 LEU HB2 . 50215 1 436 . 1 . 1 44 44 LEU HB3 H 1 1.537 0.011 . 2 . . . . . 156 LEU HB3 . 50215 1 437 . 1 . 1 44 44 LEU C C 13 180.289 0.000 . 1 . . . . . 156 LEU C . 50215 1 438 . 1 . 1 44 44 LEU CA C 13 58.107 0.067 . 1 . . . . . 156 LEU CA . 50215 1 439 . 1 . 1 44 44 LEU CB C 13 41.258 0.007 . 1 . . . . . 156 LEU CB . 50215 1 440 . 1 . 1 44 44 LEU N N 15 119.830 0.077 . 1 . . . . . 156 LEU N . 50215 1 441 . 1 . 1 45 45 ASP H H 1 8.668 0.011 . 1 . . . . . 157 ASP H . 50215 1 442 . 1 . 1 45 45 ASP HA H 1 4.382 0.008 . 1 . . . . . 157 ASP HA . 50215 1 443 . 1 . 1 45 45 ASP HB2 H 1 2.886 0.005 . 2 . . . . . 157 ASP HB2 . 50215 1 444 . 1 . 1 45 45 ASP HB3 H 1 2.663 0.010 . 2 . . . . . 157 ASP HB3 . 50215 1 445 . 1 . 1 45 45 ASP C C 13 180.204 0.017 . 1 . . . . . 157 ASP C . 50215 1 446 . 1 . 1 45 45 ASP CA C 13 57.335 0.041 . 1 . . . . . 157 ASP CA . 50215 1 447 . 1 . 1 45 45 ASP CB C 13 39.962 0.082 . 1 . . . . . 157 ASP CB . 50215 1 448 . 1 . 1 45 45 ASP N N 15 120.254 0.064 . 1 . . . . . 157 ASP N . 50215 1 449 . 1 . 1 46 46 LEU H H 1 8.247 0.003 . 1 . . . . . 158 LEU H . 50215 1 450 . 1 . 1 46 46 LEU HA H 1 4.195 0.012 . 1 . . . . . 158 LEU HA . 50215 1 451 . 1 . 1 46 46 LEU HB2 H 1 1.343 0.007 . 2 . . . . . 158 LEU HB2 . 50215 1 452 . 1 . 1 46 46 LEU HB3 H 1 2.142 0.015 . 2 . . . . . 158 LEU HB3 . 50215 1 453 . 1 . 1 46 46 LEU C C 13 178.816 0.000 . 1 . . . . . 158 LEU C . 50215 1 454 . 1 . 1 46 46 LEU CA C 13 57.960 0.128 . 1 . . . . . 158 LEU CA . 50215 1 455 . 1 . 1 46 46 LEU CB C 13 44.005 0.107 . 1 . . . . . 158 LEU CB . 50215 1 456 . 1 . 1 46 46 LEU N N 15 123.343 0.020 . 1 . . . . . 158 LEU N . 50215 1 457 . 1 . 1 47 47 GLU H H 1 8.912 0.004 . 1 . . . . . 159 GLU H . 50215 1 458 . 1 . 1 47 47 GLU HA H 1 3.905 0.004 . 1 . . . . . 159 GLU HA . 50215 1 459 . 1 . 1 47 47 GLU C C 13 180.781 0.000 . 1 . . . . . 159 GLU C . 50215 1 460 . 1 . 1 47 47 GLU CA C 13 60.273 0.019 . 1 . . . . . 159 GLU CA . 50215 1 461 . 1 . 1 47 47 GLU CB C 13 29.602 0.000 . 1 . . . . . 159 GLU CB . 50215 1 462 . 1 . 1 47 47 GLU N N 15 119.794 0.050 . 1 . . . . . 159 GLU N . 50215 1 463 . 1 . 1 48 48 GLU H H 1 8.212 0.001 . 1 . . . . . 160 GLU H . 50215 1 464 . 1 . 1 48 48 GLU HA H 1 4.170 0.005 . 1 . . . . . 160 GLU HA . 50215 1 465 . 1 . 1 48 48 GLU HB2 H 1 2.177 0.000 . 1 . . . . . 160 GLU HB2 . 50215 1 466 . 1 . 1 48 48 GLU HB3 H 1 2.177 0.000 . 1 . . . . . 160 GLU HB3 . 50215 1 467 . 1 . 1 48 48 GLU C C 13 178.502 0.000 . 1 . . . . . 160 GLU C . 50215 1 468 . 1 . 1 48 48 GLU CA C 13 59.224 0.092 . 1 . . . . . 160 GLU CA . 50215 1 469 . 1 . 1 48 48 GLU CB C 13 29.116 0.000 . 1 . . . . . 160 GLU CB . 50215 1 470 . 1 . 1 48 48 GLU N N 15 120.825 0.059 . 1 . . . . . 160 GLU N . 50215 1 471 . 1 . 1 49 49 GLU H H 1 8.008 0.003 . 1 . . . . . 161 GLU H . 50215 1 472 . 1 . 1 49 49 GLU HA H 1 4.191 0.007 . 1 . . . . . 161 GLU HA . 50215 1 473 . 1 . 1 49 49 GLU C C 13 178.516 0.000 . 1 . . . . . 161 GLU C . 50215 1 474 . 1 . 1 49 49 GLU CA C 13 59.683 0.028 . 1 . . . . . 161 GLU CA . 50215 1 475 . 1 . 1 49 49 GLU N N 15 123.319 0.012 . 1 . . . . . 161 GLU N . 50215 1 476 . 1 . 1 50 50 VAL H H 1 8.726 0.002 . 1 . . . . . 162 VAL H . 50215 1 477 . 1 . 1 50 50 VAL HA H 1 3.418 0.004 . 1 . . . . . 162 VAL HA . 50215 1 478 . 1 . 1 50 50 VAL HB H 1 2.125 0.011 . 1 . . . . . 162 VAL HB . 50215 1 479 . 1 . 1 50 50 VAL HG11 H 1 0.896 0.005 . 2 . . . . . 162 VAL HG11 . 50215 1 480 . 1 . 1 50 50 VAL HG12 H 1 0.896 0.005 . 2 . . . . . 162 VAL HG12 . 50215 1 481 . 1 . 1 50 50 VAL HG13 H 1 0.896 0.005 . 2 . . . . . 162 VAL HG13 . 50215 1 482 . 1 . 1 50 50 VAL HG21 H 1 1.037 0.006 . 2 . . . . . 162 VAL HG21 . 50215 1 483 . 1 . 1 50 50 VAL HG22 H 1 1.037 0.006 . 2 . . . . . 162 VAL HG22 . 50215 1 484 . 1 . 1 50 50 VAL HG23 H 1 1.037 0.006 . 2 . . . . . 162 VAL HG23 . 50215 1 485 . 1 . 1 50 50 VAL C C 13 177.545 0.000 . 1 . . . . . 162 VAL C . 50215 1 486 . 1 . 1 50 50 VAL CA C 13 67.608 0.030 . 1 . . . . . 162 VAL CA . 50215 1 487 . 1 . 1 50 50 VAL CB C 13 31.881 0.071 . 1 . . . . . 162 VAL CB . 50215 1 488 . 1 . 1 50 50 VAL CG1 C 13 21.366 0.000 . 2 . . . . . 162 VAL CG1 . 50215 1 489 . 1 . 1 50 50 VAL CG2 C 13 24.808 0.091 . 2 . . . . . 162 VAL CG2 . 50215 1 490 . 1 . 1 50 50 VAL N N 15 119.538 0.045 . 1 . . . . . 162 VAL N . 50215 1 491 . 1 . 1 51 51 ALA H H 1 7.723 0.002 . 1 . . . . . 163 ALA H . 50215 1 492 . 1 . 1 51 51 ALA HA H 1 4.035 0.016 . 1 . . . . . 163 ALA HA . 50215 1 493 . 1 . 1 51 51 ALA HB1 H 1 1.500 0.011 . 1 . . . . . 163 ALA HB1 . 50215 1 494 . 1 . 1 51 51 ALA HB2 H 1 1.500 0.011 . 1 . . . . . 163 ALA HB2 . 50215 1 495 . 1 . 1 51 51 ALA HB3 H 1 1.500 0.011 . 1 . . . . . 163 ALA HB3 . 50215 1 496 . 1 . 1 51 51 ALA C C 13 180.866 0.000 . 1 . . . . . 163 ALA C . 50215 1 497 . 1 . 1 51 51 ALA CA C 13 55.397 0.032 . 1 . . . . . 163 ALA CA . 50215 1 498 . 1 . 1 51 51 ALA CB C 13 17.995 0.089 . 1 . . . . . 163 ALA CB . 50215 1 499 . 1 . 1 51 51 ALA N N 15 120.072 0.078 . 1 . . . . . 163 ALA N . 50215 1 500 . 1 . 1 52 52 ARG H H 1 8.303 0.003 . 1 . . . . . 164 ARG H . 50215 1 501 . 1 . 1 52 52 ARG HA H 1 3.972 0.001 . 1 . . . . . 164 ARG HA . 50215 1 502 . 1 . 1 52 52 ARG CA C 13 59.743 0.045 . 1 . . . . . 164 ARG CA . 50215 1 503 . 1 . 1 52 52 ARG N N 15 120.181 0.060 . 1 . . . . . 164 ARG N . 50215 1 504 . 1 . 1 53 53 LEU H H 1 8.759 0.002 . 1 . . . . . 165 LEU H . 50215 1 505 . 1 . 1 53 53 LEU HA H 1 4.052 0.011 . 1 . . . . . 165 LEU HA . 50215 1 506 . 1 . 1 53 53 LEU HB2 H 1 2.096 0.005 . 2 . . . . . 165 LEU HB2 . 50215 1 507 . 1 . 1 53 53 LEU HB3 H 1 1.285 0.000 . 2 . . . . . 165 LEU HB3 . 50215 1 508 . 1 . 1 53 53 LEU HD11 H 1 1.018 0.000 . 2 . . . . . 165 LEU HD11 . 50215 1 509 . 1 . 1 53 53 LEU HD12 H 1 1.018 0.000 . 2 . . . . . 165 LEU HD12 . 50215 1 510 . 1 . 1 53 53 LEU HD13 H 1 1.018 0.000 . 2 . . . . . 165 LEU HD13 . 50215 1 511 . 1 . 1 53 53 LEU HD21 H 1 0.828 0.000 . 2 . . . . . 165 LEU HD21 . 50215 1 512 . 1 . 1 53 53 LEU HD22 H 1 0.828 0.000 . 2 . . . . . 165 LEU HD22 . 50215 1 513 . 1 . 1 53 53 LEU HD23 H 1 0.828 0.000 . 2 . . . . . 165 LEU HD23 . 50215 1 514 . 1 . 1 53 53 LEU C C 13 179.627 0.000 . 1 . . . . . 165 LEU C . 50215 1 515 . 1 . 1 53 53 LEU CA C 13 58.151 0.008 . 1 . . . . . 165 LEU CA . 50215 1 516 . 1 . 1 53 53 LEU CB C 13 42.288 0.088 . 1 . . . . . 165 LEU CB . 50215 1 517 . 1 . 1 53 53 LEU CD1 C 13 28.660 0.000 . 2 . . . . . 165 LEU CD1 . 50215 1 518 . 1 . 1 53 53 LEU CD2 C 13 22.803 0.000 . 2 . . . . . 165 LEU CD2 . 50215 1 519 . 1 . 1 53 53 LEU N N 15 122.356 0.026 . 1 . . . . . 165 LEU N . 50215 1 520 . 1 . 1 54 54 LYS H H 1 8.668 0.002 . 1 . . . . . 166 LYS H . 50215 1 521 . 1 . 1 54 54 LYS HA H 1 3.921 0.007 . 1 . . . . . 166 LYS HA . 50215 1 522 . 1 . 1 54 54 LYS HB2 H 1 1.899 0.003 . 1 . . . . . 166 LYS HB2 . 50215 1 523 . 1 . 1 54 54 LYS C C 13 180.171 0.000 . 1 . . . . . 166 LYS C . 50215 1 524 . 1 . 1 54 54 LYS CA C 13 60.707 0.024 . 1 . . . . . 166 LYS CA . 50215 1 525 . 1 . 1 54 54 LYS CB C 13 32.368 0.120 . 1 . . . . . 166 LYS CB . 50215 1 526 . 1 . 1 54 54 LYS N N 15 118.736 0.050 . 1 . . . . . 166 LYS N . 50215 1 527 . 1 . 1 55 55 ARG H H 1 7.889 0.002 . 1 . . . . . 167 ARG H . 50215 1 528 . 1 . 1 55 55 ARG HA H 1 4.124 0.000 . 1 . . . . . 167 ARG HA . 50215 1 529 . 1 . 1 55 55 ARG C C 13 179.025 0.000 . 1 . . . . . 167 ARG C . 50215 1 530 . 1 . 1 55 55 ARG CA C 13 59.503 0.053 . 1 . . . . . 167 ARG CA . 50215 1 531 . 1 . 1 55 55 ARG N N 15 120.537 0.062 . 1 . . . . . 167 ARG N . 50215 1 532 . 1 . 1 56 56 THR H H 1 8.080 0.005 . 1 . . . . . 168 THR H . 50215 1 533 . 1 . 1 56 56 THR HA H 1 4.012 0.000 . 1 . . . . . 168 THR HA . 50215 1 534 . 1 . 1 56 56 THR HB H 1 4.455 0.001 . 1 . . . . . 168 THR HB . 50215 1 535 . 1 . 1 56 56 THR HG21 H 1 1.261 0.007 . 1 . . . . . 168 THR HG21 . 50215 1 536 . 1 . 1 56 56 THR HG22 H 1 1.261 0.007 . 1 . . . . . 168 THR HG22 . 50215 1 537 . 1 . 1 56 56 THR HG23 H 1 1.261 0.007 . 1 . . . . . 168 THR HG23 . 50215 1 538 . 1 . 1 56 56 THR C C 13 176.184 0.000 . 1 . . . . . 168 THR C . 50215 1 539 . 1 . 1 56 56 THR CA C 13 66.775 0.034 . 1 . . . . . 168 THR CA . 50215 1 540 . 1 . 1 56 56 THR CB C 13 68.814 0.000 . 1 . . . . . 168 THR CB . 50215 1 541 . 1 . 1 56 56 THR CG2 C 13 21.599 0.000 . 1 . . . . . 168 THR CG2 . 50215 1 542 . 1 . 1 56 56 THR N N 15 118.210 0.045 . 1 . . . . . 168 THR N . 50215 1 543 . 1 . 1 57 57 ILE H H 1 8.179 0.001 . 1 . . . . . 169 ILE H . 50215 1 544 . 1 . 1 57 57 ILE HA H 1 3.559 0.003 . 1 . . . . . 169 ILE HA . 50215 1 545 . 1 . 1 57 57 ILE HB H 1 1.812 0.005 . 1 . . . . . 169 ILE HB . 50215 1 546 . 1 . 1 57 57 ILE HG21 H 1 0.838 0.005 . 1 . . . . . 169 ILE HG21 . 50215 1 547 . 1 . 1 57 57 ILE HG22 H 1 0.838 0.005 . 1 . . . . . 169 ILE HG22 . 50215 1 548 . 1 . 1 57 57 ILE HG23 H 1 0.838 0.005 . 1 . . . . . 169 ILE HG23 . 50215 1 549 . 1 . 1 57 57 ILE HD11 H 1 0.939 0.000 . 1 . . . . . 169 ILE HD11 . 50215 1 550 . 1 . 1 57 57 ILE HD12 H 1 0.939 0.000 . 1 . . . . . 169 ILE HD12 . 50215 1 551 . 1 . 1 57 57 ILE HD13 H 1 0.939 0.000 . 1 . . . . . 169 ILE HD13 . 50215 1 552 . 1 . 1 57 57 ILE CA C 13 65.667 0.034 . 1 . . . . . 169 ILE CA . 50215 1 553 . 1 . 1 57 57 ILE CB C 13 38.454 0.025 . 1 . . . . . 169 ILE CB . 50215 1 554 . 1 . 1 57 57 ILE CG2 C 13 17.154 0.063 . 1 . . . . . 169 ILE CG2 . 50215 1 555 . 1 . 1 57 57 ILE CD1 C 13 14.942 0.000 . 1 . . . . . 169 ILE CD1 . 50215 1 556 . 1 . 1 57 57 ILE N N 15 121.862 0.023 . 1 . . . . . 169 ILE N . 50215 1 557 . 1 . 1 58 58 GLY H H 1 7.959 0.004 . 1 . . . . . 170 GLY H . 50215 1 558 . 1 . 1 58 58 GLY HA2 H 1 3.886 0.005 . 1 . . . . . 170 GLY HA2 . 50215 1 559 . 1 . 1 58 58 GLY HA3 H 1 3.886 0.005 . 1 . . . . . 170 GLY HA3 . 50215 1 560 . 1 . 1 58 58 GLY C C 13 175.936 0.000 . 1 . . . . . 170 GLY C . 50215 1 561 . 1 . 1 58 58 GLY CA C 13 46.744 0.034 . 1 . . . . . 170 GLY CA . 50215 1 562 . 1 . 1 58 58 GLY N N 15 106.565 0.024 . 1 . . . . . 170 GLY N . 50215 1 563 . 1 . 1 59 59 HIS H H 1 7.858 0.003 . 1 . . . . . 171 HIS H . 50215 1 564 . 1 . 1 59 59 HIS HA H 1 4.596 0.006 . 1 . . . . . 171 HIS HA . 50215 1 565 . 1 . 1 59 59 HIS HB2 H 1 3.271 0.008 . 2 . . . . . 171 HIS HB2 . 50215 1 566 . 1 . 1 59 59 HIS HB3 H 1 3.224 0.007 . 2 . . . . . 171 HIS HB3 . 50215 1 567 . 1 . 1 59 59 HIS C C 13 177.014 0.000 . 1 . . . . . 171 HIS C . 50215 1 568 . 1 . 1 59 59 HIS CA C 13 57.781 0.046 . 1 . . . . . 171 HIS CA . 50215 1 569 . 1 . 1 59 59 HIS CB C 13 30.431 0.014 . 1 . . . . . 171 HIS CB . 50215 1 570 . 1 . 1 59 59 HIS N N 15 119.781 0.050 . 1 . . . . . 171 HIS N . 50215 1 571 . 1 . 1 60 60 LEU H H 1 8.021 0.003 . 1 . . . . . 172 LEU H . 50215 1 572 . 1 . 1 60 60 LEU HA H 1 4.242 0.007 . 1 . . . . . 172 LEU HA . 50215 1 573 . 1 . 1 60 60 LEU HB2 H 1 1.840 0.009 . 2 . . . . . 172 LEU HB2 . 50215 1 574 . 1 . 1 60 60 LEU HB3 H 1 1.525 0.005 . 2 . . . . . 172 LEU HB3 . 50215 1 575 . 1 . 1 60 60 LEU HD11 H 1 0.872 0.005 . 2 . . . . . 172 LEU HD11 . 50215 1 576 . 1 . 1 60 60 LEU HD12 H 1 0.872 0.005 . 2 . . . . . 172 LEU HD12 . 50215 1 577 . 1 . 1 60 60 LEU HD13 H 1 0.872 0.005 . 2 . . . . . 172 LEU HD13 . 50215 1 578 . 1 . 1 60 60 LEU HD21 H 1 0.864 0.000 . 2 . . . . . 172 LEU HD21 . 50215 1 579 . 1 . 1 60 60 LEU HD22 H 1 0.864 0.000 . 2 . . . . . 172 LEU HD22 . 50215 1 580 . 1 . 1 60 60 LEU HD23 H 1 0.864 0.000 . 2 . . . . . 172 LEU HD23 . 50215 1 581 . 1 . 1 60 60 LEU C C 13 177.848 0.035 . 1 . . . . . 172 LEU C . 50215 1 582 . 1 . 1 60 60 LEU CA C 13 56.032 0.105 . 1 . . . . . 172 LEU CA . 50215 1 583 . 1 . 1 60 60 LEU CB C 13 43.112 0.074 . 1 . . . . . 172 LEU CB . 50215 1 584 . 1 . 1 60 60 LEU CD1 C 13 26.517 0.000 . 2 . . . . . 172 LEU CD1 . 50215 1 585 . 1 . 1 60 60 LEU CD2 C 13 23.145 0.000 . 2 . . . . . 172 LEU CD2 . 50215 1 586 . 1 . 1 60 60 LEU N N 15 120.304 0.031 . 1 . . . . . 172 LEU N . 50215 1 587 . 1 . 1 61 61 GLN H H 1 8.109 0.005 . 1 . . . . . 173 GLN H . 50215 1 588 . 1 . 1 61 61 GLN HA H 1 4.312 0.006 . 1 . . . . . 173 GLN HA . 50215 1 589 . 1 . 1 61 61 GLN HB2 H 1 2.145 0.018 . 2 . . . . . 173 GLN HB2 . 50215 1 590 . 1 . 1 61 61 GLN HB3 H 1 2.129 0.007 . 2 . . . . . 173 GLN HB3 . 50215 1 591 . 1 . 1 61 61 GLN HG2 H 1 2.365 0.003 . 2 . . . . . 173 GLN HG2 . 50215 1 592 . 1 . 1 61 61 GLN HG3 H 1 2.458 0.000 . 2 . . . . . 173 GLN HG3 . 50215 1 593 . 1 . 1 61 61 GLN HE21 H 1 7.411 0.005 . 1 . . . . . 173 GLN HE1 . 50215 1 594 . 1 . 1 61 61 GLN HE22 H 1 6.787 0.005 . 1 . . . . . 173 GLN HE2 . 50215 1 595 . 1 . 1 61 61 GLN C C 13 175.597 0.039 . 1 . . . . . 173 GLN C . 50215 1 596 . 1 . 1 61 61 GLN CA C 13 56.279 0.082 . 1 . . . . . 173 GLN CA . 50215 1 597 . 1 . 1 61 61 GLN CB C 13 29.559 0.032 . 1 . . . . . 173 GLN CB . 50215 1 598 . 1 . 1 61 61 GLN CG C 13 34.323 0.015 . 1 . . . . . 173 GLN CG . 50215 1 599 . 1 . 1 61 61 GLN N N 15 118.355 0.058 . 1 . . . . . 173 GLN N . 50215 1 600 . 1 . 1 61 61 GLN NE2 N 15 111.805 0.020 . 1 . . . . . 173 GLN NE2 . 50215 1 601 . 1 . 1 62 62 GLY H H 1 7.782 0.003 . 1 . . . . . 174 GLY H . 50215 1 602 . 1 . 1 62 62 GLY HA2 H 1 3.754 0.009 . 2 . . . . . 174 GLY HA2 . 50215 1 603 . 1 . 1 62 62 GLY HA3 H 1 3.772 0.009 . 2 . . . . . 174 GLY HA3 . 50215 1 604 . 1 . 1 62 62 GLY C C 13 179.019 0.000 . 1 . . . . . 174 GLY C . 50215 1 605 . 1 . 1 62 62 GLY CA C 13 46.284 0.037 . 1 . . . . . 174 GLY CA . 50215 1 606 . 1 . 1 62 62 GLY N N 15 115.117 0.026 . 1 . . . . . 174 GLY N . 50215 1 stop_ save_