data_30180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30180 _Entry.Title ; N-terminal microdomain of 34-mers from HsDHODH - N-t(DH) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-14 _Entry.Accession_date 2016-09-14 _Entry.Last_release_date 2016-11-11 _Entry.Original_release_date 2016-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 E. Crusca E. . . . 30180 2 C. Munte C. E. . . 30180 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID OXIDOREDUCTASE . 30180 micelles . 30180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 30180 '15N chemical shifts' 32 30180 '1H chemical shifts' 235 30180 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-09-11 . original BMRB . 30180 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5TCE 'BMRB Entry Tracking System' 30180 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30180 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jpcb.5b01706 _Citation.PubMed_ID 26086954 _Citation.Full_citation . _Citation.Title ; Conformational changes of the HsDHODH N-terminal Microdomain via DEER Spectroscopy. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full . _Citation.Journal_volume 119 _Citation.Journal_issue . _Citation.Journal_ASTM JPCBFK _Citation.Journal_ISSN 1520-5207 _Citation.Journal_CSD 1278 _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 8693 _Citation.Page_last 8697 _Citation.Year 2015 _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 E. Vicente E. F. . . 30180 1 2 I. Sahu I. D. . . 30180 1 3 A. Costa-Filho A. J. . . 30180 1 4 E. Cilli E. M. . . 30180 1 5 G. Lorigan G. A. . . 30180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30180 _Assembly.ID 1 _Assembly.Name 'Dihydroorotate dehydrogenase (quinone), mitochondrial (E.C.1.3.5.2)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Dihydroorotate dehydrogenase (quinone), mitochondrial' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDERFYAEHLMPTLQGLLDP ESAHRLAVRFTSLGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 32-65' _Entity.Mutation . _Entity.EC_number 1.3.5.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3831.320 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID DHOdehase na 30180 1 'Dihydroorotate oxidase' na 30180 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 30180 1 2 2 ASP . 30180 1 3 3 GLU . 30180 1 4 4 ARG . 30180 1 5 5 PHE . 30180 1 6 6 TYR . 30180 1 7 7 ALA . 30180 1 8 8 GLU . 30180 1 9 9 HIS . 30180 1 10 10 LEU . 30180 1 11 11 MET . 30180 1 12 12 PRO . 30180 1 13 13 THR . 30180 1 14 14 LEU . 30180 1 15 15 GLN . 30180 1 16 16 GLY . 30180 1 17 17 LEU . 30180 1 18 18 LEU . 30180 1 19 19 ASP . 30180 1 20 20 PRO . 30180 1 21 21 GLU . 30180 1 22 22 SER . 30180 1 23 23 ALA . 30180 1 24 24 HIS . 30180 1 25 25 ARG . 30180 1 26 26 LEU . 30180 1 27 27 ALA . 30180 1 28 28 VAL . 30180 1 29 29 ARG . 30180 1 30 30 PHE . 30180 1 31 31 THR . 30180 1 32 32 SER . 30180 1 33 33 LEU . 30180 1 34 34 GLY . 30180 1 35 35 NH2 . 30180 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30180 1 . ASP 2 2 30180 1 . GLU 3 3 30180 1 . ARG 4 4 30180 1 . PHE 5 5 30180 1 . TYR 6 6 30180 1 . ALA 7 7 30180 1 . GLU 8 8 30180 1 . HIS 9 9 30180 1 . LEU 10 10 30180 1 . MET 11 11 30180 1 . PRO 12 12 30180 1 . THR 13 13 30180 1 . LEU 14 14 30180 1 . GLN 15 15 30180 1 . GLY 16 16 30180 1 . LEU 17 17 30180 1 . LEU 18 18 30180 1 . ASP 19 19 30180 1 . PRO 20 20 30180 1 . GLU 21 21 30180 1 . SER 22 22 30180 1 . ALA 23 23 30180 1 . HIS 24 24 30180 1 . ARG 25 25 30180 1 . LEU 26 26 30180 1 . ALA 27 27 30180 1 . VAL 28 28 30180 1 . ARG 29 29 30180 1 . PHE 30 30 30180 1 . THR 31 31 30180 1 . SER 32 32 30180 1 . LEU 33 33 30180 1 . GLY 34 34 30180 1 . NH2 35 35 30180 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30180 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30180 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30180 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30180 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30180 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30180 NH2 N SMILES ACDLabs 10.04 30180 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30180 NH2 [NH2] SMILES CACTVS 3.341 30180 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30180 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30180 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30180 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30180 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30180 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30180 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30180 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30180 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30180 NH2 2 . SING N HN2 no N 2 . 30180 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30180 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '700 uM peptide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 700 . . uM . . . . 30180 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30180 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30180 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30180 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30180 1 pH 7.4 . pH 30180 1 pressure 1 . atm 30180 1 temperature 310 . K 30180 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30180 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30180 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30180 1 'structure calculation' 30180 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30180 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30180 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30180 2 'chemical shift calculation' 30180 2 'data analysis' 30180 2 'peak picking' 30180 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30180 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30180 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30180 3 processing 30180 3 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 30180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30180 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30180 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 30180 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 30180 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30180 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30180 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30180 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30180 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30180 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 30180 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30180 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30180 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30180 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 30180 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30180 1 2 '2D DQF-COSY' . . . 30180 1 3 '2D 1H-1H NOESY' . . . 30180 1 4 '2D 1H-15N HSQC' . . . 30180 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.917 0.002 . . . . . A 1 GLY HA2 . 30180 1 2 . 1 1 1 1 GLY HA3 H 1 3.917 0.002 . . . . . A 1 GLY HA3 . 30180 1 3 . 1 1 1 1 GLY H H 1 8.266 0.002 . . . . . A 1 GLY H . 30180 1 4 . 1 1 1 1 GLY CA C 13 44.939 0.400 . . . . . A 1 GLY CA . 30180 1 5 . 1 1 1 1 GLY N N 15 114.838 0.400 . . . . . A 1 GLY N . 30180 1 6 . 1 1 2 2 ASP H H 1 8.266 0.002 . . . . . A 2 ASP H . 30180 1 7 . 1 1 2 2 ASP HA H 1 4.678 0.002 . . . . . A 2 ASP HA . 30180 1 8 . 1 1 2 2 ASP HB2 H 1 2.818 0.002 . . . . . A 2 ASP HB2 . 30180 1 9 . 1 1 2 2 ASP HB3 H 1 2.909 0.002 . . . . . A 2 ASP HB3 . 30180 1 10 . 1 1 2 2 ASP N N 15 120.518 0.400 . . . . . A 2 ASP N . 30180 1 11 . 1 1 3 3 GLU H H 1 8.711 0.002 . . . . . A 3 GLU H . 30180 1 12 . 1 1 3 3 GLU HA H 1 4.139 0.002 . . . . . A 3 GLU HA . 30180 1 13 . 1 1 3 3 GLU HB2 H 1 2.154 0.002 . . . . . A 3 GLU HB2 . 30180 1 14 . 1 1 3 3 GLU HB3 H 1 2.154 0.002 . . . . . A 3 GLU HB3 . 30180 1 15 . 1 1 3 3 GLU HG2 H 1 2.518 0.002 . . . . . A 3 GLU HG2 . 30180 1 16 . 1 1 3 3 GLU HG3 H 1 2.436 0.002 . . . . . A 3 GLU HG3 . 30180 1 17 . 1 1 3 3 GLU CA C 13 59.230 0.400 . . . . . A 3 GLU CA . 30180 1 18 . 1 1 3 3 GLU N N 15 120.970 0.400 . . . . . A 3 GLU N . 30180 1 19 . 1 1 4 4 ARG H H 1 8.213 0.001 . . . . . A 4 ARG H . 30180 1 20 . 1 1 4 4 ARG HA H 1 4.006 0.002 . . . . . A 4 ARG HA . 30180 1 21 . 1 1 4 4 ARG HB2 H 1 1.830 0.002 . . . . . A 4 ARG HB2 . 30180 1 22 . 1 1 4 4 ARG HB3 H 1 1.830 0.002 . . . . . A 4 ARG HB3 . 30180 1 23 . 1 1 4 4 ARG HG2 H 1 1.598 0.001 . . . . . A 4 ARG HG2 . 30180 1 24 . 1 1 4 4 ARG HG3 H 1 1.598 0.002 . . . . . A 4 ARG HG3 . 30180 1 25 . 1 1 4 4 ARG HD2 H 1 3.199 0.002 . . . . . A 4 ARG HD2 . 30180 1 26 . 1 1 4 4 ARG HD3 H 1 3.199 0.002 . . . . . A 4 ARG HD3 . 30180 1 27 . 1 1 4 4 ARG HE H 1 7.463 0.002 . . . . . A 4 ARG HE . 30180 1 28 . 1 1 4 4 ARG CA C 13 58.807 0.400 . . . . . A 4 ARG CA . 30180 1 29 . 1 1 4 4 ARG N N 15 119.939 0.400 . . . . . A 4 ARG N . 30180 1 30 . 1 1 5 5 PHE H H 1 7.954 0.002 . . . . . A 5 PHE H . 30180 1 31 . 1 1 5 5 PHE HA H 1 4.283 0.002 . . . . . A 5 PHE HA . 30180 1 32 . 1 1 5 5 PHE HB2 H 1 3.023 0.002 . . . . . A 5 PHE HB2 . 30180 1 33 . 1 1 5 5 PHE HB3 H 1 3.181 0.002 . . . . . A 5 PHE HB3 . 30180 1 34 . 1 1 5 5 PHE HD1 H 1 6.877 0.002 . . . . . A 5 PHE HD1 . 30180 1 35 . 1 1 5 5 PHE HD2 H 1 6.877 0.002 . . . . . A 5 PHE HD2 . 30180 1 36 . 1 1 5 5 PHE HE1 H 1 7.126 0.002 . . . . . A 5 PHE HE1 . 30180 1 37 . 1 1 5 5 PHE HE2 H 1 7.126 0.002 . . . . . A 5 PHE HE2 . 30180 1 38 . 1 1 5 5 PHE HZ H 1 7.080 0.002 . . . . . A 5 PHE HZ . 30180 1 39 . 1 1 5 5 PHE CA C 13 60.772 0.400 . . . . . A 5 PHE CA . 30180 1 40 . 1 1 5 5 PHE N N 15 120.140 0.400 . . . . . A 5 PHE N . 30180 1 41 . 1 1 6 6 TYR H H 1 8.071 0.002 . . . . . A 6 TYR H . 30180 1 42 . 1 1 6 6 TYR HA H 1 4.136 0.001 . . . . . A 6 TYR HA . 30180 1 43 . 1 1 6 6 TYR HB2 H 1 3.039 0.002 . . . . . A 6 TYR HB2 . 30180 1 44 . 1 1 6 6 TYR HB3 H 1 3.039 0.002 . . . . . A 6 TYR HB3 . 30180 1 45 . 1 1 6 6 TYR HD1 H 1 7.113 0.002 . . . . . A 6 TYR HD1 . 30180 1 46 . 1 1 6 6 TYR HD2 H 1 7.113 0.002 . . . . . A 6 TYR HD2 . 30180 1 47 . 1 1 6 6 TYR HE1 H 1 6.834 0.002 . . . . . A 6 TYR HE1 . 30180 1 48 . 1 1 6 6 TYR HE2 H 1 6.824 0.002 . . . . . A 6 TYR HE2 . 30180 1 49 . 1 1 6 6 TYR CB C 13 38.361 0.400 . . . . . A 6 TYR CB . 30180 1 50 . 1 1 6 6 TYR N N 15 119.497 0.400 . . . . . A 6 TYR N . 30180 1 51 . 1 1 7 7 ALA H H 1 8.337 0.002 . . . . . A 7 ALA H . 30180 1 52 . 1 1 7 7 ALA HA H 1 3.994 0.002 . . . . . A 7 ALA HA . 30180 1 53 . 1 1 7 7 ALA HB1 H 1 1.497 0.003 . . . . . A 7 ALA HB1 . 30180 1 54 . 1 1 7 7 ALA HB2 H 1 1.497 0.003 . . . . . A 7 ALA HB2 . 30180 1 55 . 1 1 7 7 ALA HB3 H 1 1.497 0.003 . . . . . A 7 ALA HB3 . 30180 1 56 . 1 1 7 7 ALA CA C 13 55.242 0.400 . . . . . A 7 ALA CA . 30180 1 57 . 1 1 7 7 ALA CB C 13 18.393 0.400 . . . . . A 7 ALA CB . 30180 1 58 . 1 1 7 7 ALA N N 15 122.096 0.400 . . . . . A 7 ALA N . 30180 1 59 . 1 1 8 8 GLU H H 1 8.178 0.002 . . . . . A 8 GLU H . 30180 1 60 . 1 1 8 8 GLU HA H 1 4.025 0.002 . . . . . A 8 GLU HA . 30180 1 61 . 1 1 8 8 GLU HB2 H 1 1.884 0.002 . . . . . A 8 GLU HB2 . 30180 1 62 . 1 1 8 8 GLU HB3 H 1 2.009 0.002 . . . . . A 8 GLU HB3 . 30180 1 63 . 1 1 8 8 GLU HG2 H 1 2.347 0.002 . . . . . A 8 GLU HG2 . 30180 1 64 . 1 1 8 8 GLU HG3 H 1 2.431 0.002 . . . . . A 8 GLU HG3 . 30180 1 65 . 1 1 8 8 GLU CA C 13 57.888 0.400 . . . . . A 8 GLU CA . 30180 1 66 . 1 1 8 8 GLU N N 15 122.008 0.400 . . . . . A 8 GLU N . 30180 1 67 . 1 1 9 9 HIS H H 1 7.734 0.002 . . . . . A 9 HIS H . 30180 1 68 . 1 1 9 9 HIS HA H 1 4.502 0.002 . . . . . A 9 HIS HA . 30180 1 69 . 1 1 9 9 HIS HB2 H 1 3.174 0.002 . . . . . A 9 HIS HB2 . 30180 1 70 . 1 1 9 9 HIS HB3 H 1 2.818 0.001 . . . . . A 9 HIS HB3 . 30180 1 71 . 1 1 9 9 HIS HD2 H 1 6.997 0.002 . . . . . A 9 HIS HD2 . 30180 1 72 . 1 1 9 9 HIS CA C 13 56.857 0.400 . . . . . A 9 HIS CA . 30180 1 73 . 1 1 9 9 HIS CB C 13 29.029 0.400 . . . . . A 9 HIS CB . 30180 1 74 . 1 1 9 9 HIS N N 15 114.759 0.400 . . . . . A 9 HIS N . 30180 1 75 . 1 1 10 10 LEU H H 1 7.964 0.002 . . . . . A 10 LEU H . 30180 1 76 . 1 1 10 10 LEU HA H 1 4.311 0.002 . . . . . A 10 LEU HA . 30180 1 77 . 1 1 10 10 LEU HB2 H 1 1.794 0.001 . . . . . A 10 LEU HB2 . 30180 1 78 . 1 1 10 10 LEU HB3 H 1 1.736 0.002 . . . . . A 10 LEU HB3 . 30180 1 79 . 1 1 10 10 LEU HG H 1 1.650 0.001 . . . . . A 10 LEU HG . 30180 1 80 . 1 1 10 10 LEU HD11 H 1 0.938 0.002 . . . . . A 10 LEU HD11 . 30180 1 81 . 1 1 10 10 LEU HD12 H 1 0.938 0.002 . . . . . A 10 LEU HD12 . 30180 1 82 . 1 1 10 10 LEU HD13 H 1 0.938 0.002 . . . . . A 10 LEU HD13 . 30180 1 83 . 1 1 10 10 LEU HD21 H 1 0.904 0.002 . . . . . A 10 LEU HD21 . 30180 1 84 . 1 1 10 10 LEU HD22 H 1 0.904 0.002 . . . . . A 10 LEU HD22 . 30180 1 85 . 1 1 10 10 LEU HD23 H 1 0.904 0.002 . . . . . A 10 LEU HD23 . 30180 1 86 . 1 1 10 10 LEU CA C 13 56.829 0.400 . . . . . A 10 LEU CA . 30180 1 87 . 1 1 10 10 LEU CB C 13 42.213 0.002 . . . . . A 10 LEU CB . 30180 1 88 . 1 1 10 10 LEU N N 15 121.211 0.400 . . . . . A 10 LEU N . 30180 1 89 . 1 1 11 11 MET H H 1 8.223 0.002 . . . . . A 11 MET H . 30180 1 90 . 1 1 11 11 MET HA H 1 4.368 0.002 . . . . . A 11 MET HA . 30180 1 91 . 1 1 11 11 MET HB2 H 1 2.141 0.002 . . . . . A 11 MET HB2 . 30180 1 92 . 1 1 11 11 MET HB3 H 1 2.141 0.002 . . . . . A 11 MET HB3 . 30180 1 93 . 1 1 11 11 MET HG2 H 1 2.653 0.002 . . . . . A 11 MET HG2 . 30180 1 94 . 1 1 11 11 MET HG3 H 1 2.567 0.002 . . . . . A 11 MET HG3 . 30180 1 95 . 1 1 11 11 MET CA C 13 59.330 0.400 . . . . . A 11 MET CA . 30180 1 96 . 1 1 11 11 MET N N 15 119.050 0.400 . . . . . A 11 MET N . 30180 1 97 . 1 1 12 12 PRO HA H 1 4.374 0.002 . . . . . A 12 PRO HA . 30180 1 98 . 1 1 12 12 PRO HB2 H 1 2.323 0.002 . . . . . A 12 PRO HB2 . 30180 1 99 . 1 1 12 12 PRO HB3 H 1 1.845 0.002 . . . . . A 12 PRO HB3 . 30180 1 100 . 1 1 12 12 PRO HG2 H 1 1.924 0.002 . . . . . A 12 PRO HG2 . 30180 1 101 . 1 1 12 12 PRO HG3 H 1 2.046 0.002 . . . . . A 12 PRO HG3 . 30180 1 102 . 1 1 12 12 PRO HD2 H 1 3.647 0.002 . . . . . A 12 PRO HD2 . 30180 1 103 . 1 1 12 12 PRO HD3 H 1 3.452 0.002 . . . . . A 12 PRO HD3 . 30180 1 104 . 1 1 12 12 PRO CB C 13 31.217 0.400 . . . . . A 12 PRO CB . 30180 1 105 . 1 1 13 13 THR H H 1 7.340 0.002 . . . . . A 13 THR H . 30180 1 106 . 1 1 13 13 THR HA H 1 4.030 0.002 . . . . . A 13 THR HA . 30180 1 107 . 1 1 13 13 THR HB H 1 4.248 0.002 . . . . . A 13 THR HB . 30180 1 108 . 1 1 13 13 THR HG21 H 1 1.218 0.002 . . . . . A 13 THR HG21 . 30180 1 109 . 1 1 13 13 THR HG22 H 1 1.218 0.002 . . . . . A 13 THR HG22 . 30180 1 110 . 1 1 13 13 THR HG23 H 1 1.218 0.002 . . . . . A 13 THR HG23 . 30180 1 111 . 1 1 13 13 THR CA C 13 65.373 0.400 . . . . . A 13 THR CA . 30180 1 112 . 1 1 13 13 THR CB C 13 68.959 0.400 . . . . . A 13 THR CB . 30180 1 113 . 1 1 13 13 THR N N 15 114.709 0.400 . . . . . A 13 THR N . 30180 1 114 . 1 1 14 14 LEU H H 1 7.983 0.002 . . . . . A 14 LEU H . 30180 1 115 . 1 1 14 14 LEU HA H 1 4.061 0.002 . . . . . A 14 LEU HA . 30180 1 116 . 1 1 14 14 LEU HB2 H 1 1.850 0.002 . . . . . A 14 LEU HB2 . 30180 1 117 . 1 1 14 14 LEU HB3 H 1 1.555 0.002 . . . . . A 14 LEU HB3 . 30180 1 118 . 1 1 14 14 LEU HG H 1 1.794 0.001 . . . . . A 14 LEU HG . 30180 1 119 . 1 1 14 14 LEU HD11 H 1 0.817 0.002 . . . . . A 14 LEU HD11 . 30180 1 120 . 1 1 14 14 LEU HD12 H 1 0.817 0.002 . . . . . A 14 LEU HD12 . 30180 1 121 . 1 1 14 14 LEU HD13 H 1 0.817 0.002 . . . . . A 14 LEU HD13 . 30180 1 122 . 1 1 14 14 LEU HD21 H 1 0.878 0.002 . . . . . A 14 LEU HD21 . 30180 1 123 . 1 1 14 14 LEU HD22 H 1 0.878 0.002 . . . . . A 14 LEU HD22 . 30180 1 124 . 1 1 14 14 LEU HD23 H 1 0.878 0.002 . . . . . A 14 LEU HD23 . 30180 1 125 . 1 1 14 14 LEU CA C 13 57.263 0.400 . . . . . A 14 LEU CA . 30180 1 126 . 1 1 14 14 LEU CB C 13 42.321 0.400 . . . . . A 14 LEU CB . 30180 1 127 . 1 1 14 14 LEU N N 15 121.542 0.400 . . . . . A 14 LEU N . 30180 1 128 . 1 1 15 15 GLN H H 1 8.311 0.002 . . . . . A 15 GLN H . 30180 1 129 . 1 1 15 15 GLN HA H 1 3.950 0.002 . . . . . A 15 GLN HA . 30180 1 130 . 1 1 15 15 GLN HB2 H 1 2.099 0.002 . . . . . A 15 GLN HB2 . 30180 1 131 . 1 1 15 15 GLN HB3 H 1 2.099 0.002 . . . . . A 15 GLN HB3 . 30180 1 132 . 1 1 15 15 GLN HG2 H 1 2.360 0.002 . . . . . A 15 GLN HG2 . 30180 1 133 . 1 1 15 15 GLN HG3 H 1 2.412 0.002 . . . . . A 15 GLN HG3 . 30180 1 134 . 1 1 15 15 GLN HE21 H 1 7.383 0.002 . . . . . A 15 GLN HE21 . 30180 1 135 . 1 1 15 15 GLN HE22 H 1 6.730 0.002 . . . . . A 15 GLN HE22 . 30180 1 136 . 1 1 15 15 GLN CA C 13 58.658 0.400 . . . . . A 15 GLN CA . 30180 1 137 . 1 1 15 15 GLN N N 15 117.477 0.400 . . . . . A 15 GLN N . 30180 1 138 . 1 1 16 16 GLY H H 1 7.847 0.002 . . . . . A 16 GLY H . 30180 1 139 . 1 1 16 16 GLY HA2 H 1 3.886 0.002 . . . . . A 16 GLY HA2 . 30180 1 140 . 1 1 16 16 GLY HA3 H 1 4.051 0.002 . . . . . A 16 GLY HA3 . 30180 1 141 . 1 1 16 16 GLY CA C 13 45.624 0.400 . . . . . A 16 GLY CA . 30180 1 142 . 1 1 16 16 GLY N N 15 106.387 0.400 . . . . . A 16 GLY N . 30180 1 143 . 1 1 17 17 LEU H H 1 7.574 0.002 . . . . . A 17 LEU H . 30180 1 144 . 1 1 17 17 LEU HA H 1 4.294 0.002 . . . . . A 17 LEU HA . 30180 1 145 . 1 1 17 17 LEU HB2 H 1 1.568 0.001 . . . . . A 17 LEU HB2 . 30180 1 146 . 1 1 17 17 LEU HB3 H 1 1.850 0.001 . . . . . A 17 LEU HB3 . 30180 1 147 . 1 1 17 17 LEU HG H 1 1.850 0.002 . . . . . A 17 LEU HG . 30180 1 148 . 1 1 17 17 LEU HD11 H 1 0.875 0.002 . . . . . A 17 LEU HD11 . 30180 1 149 . 1 1 17 17 LEU HD12 H 1 0.875 0.002 . . . . . A 17 LEU HD12 . 30180 1 150 . 1 1 17 17 LEU HD13 H 1 0.875 0.002 . . . . . A 17 LEU HD13 . 30180 1 151 . 1 1 17 17 LEU HD21 H 1 0.875 0.002 . . . . . A 17 LEU HD21 . 30180 1 152 . 1 1 17 17 LEU HD22 H 1 0.875 0.002 . . . . . A 17 LEU HD22 . 30180 1 153 . 1 1 17 17 LEU HD23 H 1 0.875 0.002 . . . . . A 17 LEU HD23 . 30180 1 154 . 1 1 17 17 LEU CA C 13 55.945 0.400 . . . . . A 17 LEU CA . 30180 1 155 . 1 1 17 17 LEU N N 15 120.326 0.400 . . . . . A 17 LEU N . 30180 1 156 . 1 1 18 18 LEU H H 1 7.444 0.002 . . . . . A 18 LEU H . 30180 1 157 . 1 1 18 18 LEU HA H 1 4.495 0.002 . . . . . A 18 LEU HA . 30180 1 158 . 1 1 18 18 LEU HB2 H 1 1.563 0.002 . . . . . A 18 LEU HB2 . 30180 1 159 . 1 1 18 18 LEU HB3 H 1 1.712 0.002 . . . . . A 18 LEU HB3 . 30180 1 160 . 1 1 18 18 LEU HG H 1 1.631 0.002 . . . . . A 18 LEU HG . 30180 1 161 . 1 1 18 18 LEU HD11 H 1 0.838 0.002 . . . . . A 18 LEU HD11 . 30180 1 162 . 1 1 18 18 LEU HD12 H 1 0.838 0.002 . . . . . A 18 LEU HD12 . 30180 1 163 . 1 1 18 18 LEU HD13 H 1 0.838 0.002 . . . . . A 18 LEU HD13 . 30180 1 164 . 1 1 18 18 LEU HD21 H 1 0.838 0.002 . . . . . A 18 LEU HD21 . 30180 1 165 . 1 1 18 18 LEU HD22 H 1 0.838 0.002 . . . . . A 18 LEU HD22 . 30180 1 166 . 1 1 18 18 LEU HD23 H 1 0.838 0.002 . . . . . A 18 LEU HD23 . 30180 1 167 . 1 1 18 18 LEU CA C 13 53.507 0.400 . . . . . A 18 LEU CA . 30180 1 168 . 1 1 18 18 LEU N N 15 116.872 0.400 . . . . . A 18 LEU N . 30180 1 169 . 1 1 19 19 ASP H H 1 8.186 0.002 . . . . . A 19 ASP H . 30180 1 170 . 1 1 19 19 ASP HA H 1 4.873 0.002 . . . . . A 19 ASP HA . 30180 1 171 . 1 1 19 19 ASP HB2 H 1 2.874 0.002 . . . . . A 19 ASP HB2 . 30180 1 172 . 1 1 19 19 ASP HB3 H 1 2.971 0.002 . . . . . A 19 ASP HB3 . 30180 1 173 . 1 1 19 19 ASP CA C 13 51.952 0.400 . . . . . A 19 ASP CA . 30180 1 174 . 1 1 19 19 ASP CB C 13 37.672 0.400 . . . . . A 19 ASP CB . 30180 1 175 . 1 1 19 19 ASP N N 15 114.964 0.400 . . . . . A 19 ASP N . 30180 1 176 . 1 1 20 20 PRO HA H 1 4.246 0.002 . . . . . A 20 PRO HA . 30180 1 177 . 1 1 20 20 PRO HB2 H 1 2.404 0.002 . . . . . A 20 PRO HB2 . 30180 1 178 . 1 1 20 20 PRO HB3 H 1 1.993 0.002 . . . . . A 20 PRO HB3 . 30180 1 179 . 1 1 20 20 PRO HG2 H 1 2.049 0.002 . . . . . A 20 PRO HG2 . 30180 1 180 . 1 1 20 20 PRO HG3 H 1 2.211 0.002 . . . . . A 20 PRO HG3 . 30180 1 181 . 1 1 20 20 PRO HD2 H 1 3.948 0.002 . . . . . A 20 PRO HD2 . 30180 1 182 . 1 1 20 20 PRO HD3 H 1 3.880 0.002 . . . . . A 20 PRO HD3 . 30180 1 183 . 1 1 20 20 PRO CB C 13 32.515 0.400 . . . . . A 20 PRO CB . 30180 1 184 . 1 1 21 21 GLU H H 1 8.442 0.002 . . . . . A 21 GLU H . 30180 1 185 . 1 1 21 21 GLU HA H 1 4.279 0.002 . . . . . A 21 GLU HA . 30180 1 186 . 1 1 21 21 GLU HB2 H 1 2.154 0.002 . . . . . A 21 GLU HB2 . 30180 1 187 . 1 1 21 21 GLU HB3 H 1 2.154 0.002 . . . . . A 21 GLU HB3 . 30180 1 188 . 1 1 21 21 GLU HG2 H 1 2.466 0.001 . . . . . A 21 GLU HG2 . 30180 1 189 . 1 1 21 21 GLU HG3 H 1 2.466 0.002 . . . . . A 21 GLU HG3 . 30180 1 190 . 1 1 21 21 GLU CA C 13 58.785 0.400 . . . . . A 21 GLU CA . 30180 1 191 . 1 1 21 21 GLU N N 15 118.402 0.400 . . . . . A 21 GLU N . 30180 1 192 . 1 1 22 22 SER H H 1 8.221 0.002 . . . . . A 22 SER H . 30180 1 193 . 1 1 22 22 SER HA H 1 4.219 0.002 . . . . . A 22 SER HA . 30180 1 194 . 1 1 22 22 SER HB2 H 1 3.877 0.002 . . . . . A 22 SER HB2 . 30180 1 195 . 1 1 22 22 SER HB3 H 1 4.052 0.002 . . . . . A 22 SER HB3 . 30180 1 196 . 1 1 22 22 SER CA C 13 63.128 0.400 . . . . . A 22 SER CA . 30180 1 197 . 1 1 22 22 SER CB C 13 61.523 0.400 . . . . . A 22 SER CB . 30180 1 198 . 1 1 22 22 SER N N 15 118.854 0.400 . . . . . A 22 SER N . 30180 1 199 . 1 1 23 23 ALA H H 1 8.374 0.002 . . . . . A 23 ALA H . 30180 1 200 . 1 1 23 23 ALA HA H 1 3.987 0.002 . . . . . A 23 ALA HA . 30180 1 201 . 1 1 23 23 ALA HB1 H 1 1.448 0.002 . . . . . A 23 ALA HB1 . 30180 1 202 . 1 1 23 23 ALA HB2 H 1 1.448 0.002 . . . . . A 23 ALA HB2 . 30180 1 203 . 1 1 23 23 ALA HB3 H 1 1.448 0.002 . . . . . A 23 ALA HB3 . 30180 1 204 . 1 1 23 23 ALA CA C 13 55.227 0.400 . . . . . A 23 ALA CA . 30180 1 205 . 1 1 23 23 ALA CB C 13 18.687 0.400 . . . . . A 23 ALA CB . 30180 1 206 . 1 1 23 23 ALA N N 15 124.022 0.400 . . . . . A 23 ALA N . 30180 1 207 . 1 1 24 24 HIS H H 1 8.372 0.002 . . . . . A 24 HIS H . 30180 1 208 . 1 1 24 24 HIS HA H 1 4.388 0.002 . . . . . A 24 HIS HA . 30180 1 209 . 1 1 24 24 HIS HB2 H 1 3.389 0.002 . . . . . A 24 HIS HB2 . 30180 1 210 . 1 1 24 24 HIS HB3 H 1 3.389 0.002 . . . . . A 24 HIS HB3 . 30180 1 211 . 1 1 24 24 HIS HD2 H 1 7.291 0.002 . . . . . A 24 HIS HD2 . 30180 1 212 . 1 1 24 24 HIS CA C 13 58.768 0.400 . . . . . A 24 HIS CA . 30180 1 213 . 1 1 24 24 HIS CB C 13 28.304 0.400 . . . . . A 24 HIS CB . 30180 1 214 . 1 1 24 24 HIS N N 15 116.388 0.400 . . . . . A 24 HIS N . 30180 1 215 . 1 1 25 25 ARG H H 1 8.065 0.003 . . . . . A 25 ARG H . 30180 1 216 . 1 1 25 25 ARG HA H 1 3.914 0.002 . . . . . A 25 ARG HA . 30180 1 217 . 1 1 25 25 ARG HB2 H 1 2.014 0.002 . . . . . A 25 ARG HB2 . 30180 1 218 . 1 1 25 25 ARG HB3 H 1 1.919 0.002 . . . . . A 25 ARG HB3 . 30180 1 219 . 1 1 25 25 ARG HG2 H 1 1.657 0.002 . . . . . A 25 ARG HG2 . 30180 1 220 . 1 1 25 25 ARG HG3 H 1 1.657 0.002 . . . . . A 25 ARG HG3 . 30180 1 221 . 1 1 25 25 ARG HD2 H 1 3.248 0.002 . . . . . A 25 ARG HD2 . 30180 1 222 . 1 1 25 25 ARG HD3 H 1 3.248 0.002 . . . . . A 25 ARG HD3 . 30180 1 223 . 1 1 25 25 ARG HE H 1 7.538 0.002 . . . . . A 25 ARG HE . 30180 1 224 . 1 1 25 25 ARG CA C 13 59.291 0.400 . . . . . A 25 ARG CA . 30180 1 225 . 1 1 25 25 ARG CB C 13 30.500 0.002 . . . . . A 25 ARG CB . 30180 1 226 . 1 1 25 25 ARG N N 15 119.004 0.400 . . . . . A 25 ARG N . 30180 1 227 . 1 1 26 26 LEU H H 1 8.014 0.002 . . . . . A 26 LEU H . 30180 1 228 . 1 1 26 26 LEU HA H 1 4.042 0.002 . . . . . A 26 LEU HA . 30180 1 229 . 1 1 26 26 LEU HB2 H 1 1.857 0.002 . . . . . A 26 LEU HB2 . 30180 1 230 . 1 1 26 26 LEU HB3 H 1 1.610 0.002 . . . . . A 26 LEU HB3 . 30180 1 231 . 1 1 26 26 LEU HG H 1 1.790 0.002 . . . . . A 26 LEU HG . 30180 1 232 . 1 1 26 26 LEU HD11 H 1 0.899 0.002 . . . . . A 26 LEU HD11 . 30180 1 233 . 1 1 26 26 LEU HD12 H 1 0.899 0.002 . . . . . A 26 LEU HD12 . 30180 1 234 . 1 1 26 26 LEU HD13 H 1 0.899 0.002 . . . . . A 26 LEU HD13 . 30180 1 235 . 1 1 26 26 LEU HD21 H 1 0.899 0.002 . . . . . A 26 LEU HD21 . 30180 1 236 . 1 1 26 26 LEU HD22 H 1 0.899 0.002 . . . . . A 26 LEU HD22 . 30180 1 237 . 1 1 26 26 LEU HD23 H 1 0.899 0.002 . . . . . A 26 LEU HD23 . 30180 1 238 . 1 1 26 26 LEU CA C 13 57.779 0.400 . . . . . A 26 LEU CA . 30180 1 239 . 1 1 26 26 LEU CB C 13 43.493 0.400 . . . . . A 26 LEU CB . 30180 1 240 . 1 1 26 26 LEU N N 15 120.401 0.400 . . . . . A 26 LEU N . 30180 1 241 . 1 1 27 27 ALA H H 1 8.114 0.002 . . . . . A 27 ALA H . 30180 1 242 . 1 1 27 27 ALA HA H 1 4.016 0.002 . . . . . A 27 ALA HA . 30180 1 243 . 1 1 27 27 ALA HB1 H 1 1.518 0.002 . . . . . A 27 ALA HB1 . 30180 1 244 . 1 1 27 27 ALA HB2 H 1 1.518 0.002 . . . . . A 27 ALA HB2 . 30180 1 245 . 1 1 27 27 ALA HB3 H 1 1.518 0.002 . . . . . A 27 ALA HB3 . 30180 1 246 . 1 1 27 27 ALA CA C 13 55.329 0.400 . . . . . A 27 ALA CA . 30180 1 247 . 1 1 27 27 ALA CB C 13 18.998 0.002 . . . . . A 27 ALA CB . 30180 1 248 . 1 1 27 27 ALA N N 15 121.978 0.400 . . . . . A 27 ALA N . 30180 1 249 . 1 1 28 28 VAL H H 1 7.912 0.002 . . . . . A 28 VAL H . 30180 1 250 . 1 1 28 28 VAL HA H 1 3.750 0.002 . . . . . A 28 VAL HA . 30180 1 251 . 1 1 28 28 VAL HB H 1 2.029 0.002 . . . . . A 28 VAL HB . 30180 1 252 . 1 1 28 28 VAL HG11 H 1 0.859 0.002 . . . . . A 28 VAL HG11 . 30180 1 253 . 1 1 28 28 VAL HG12 H 1 0.859 0.002 . . . . . A 28 VAL HG12 . 30180 1 254 . 1 1 28 28 VAL HG13 H 1 0.859 0.002 . . . . . A 28 VAL HG13 . 30180 1 255 . 1 1 28 28 VAL HG21 H 1 0.818 0.002 . . . . . A 28 VAL HG21 . 30180 1 256 . 1 1 28 28 VAL HG22 H 1 0.818 0.002 . . . . . A 28 VAL HG22 . 30180 1 257 . 1 1 28 28 VAL HG23 H 1 0.818 0.002 . . . . . A 28 VAL HG23 . 30180 1 258 . 1 1 28 28 VAL CA C 13 61.656 0.400 . . . . . A 28 VAL CA . 30180 1 259 . 1 1 28 28 VAL CB C 13 32.038 0.400 . . . . . A 28 VAL CB . 30180 1 260 . 1 1 28 28 VAL N N 15 117.235 0.400 . . . . . A 28 VAL N . 30180 1 261 . 1 1 29 29 ARG H H 1 7.736 0.002 . . . . . A 29 ARG H . 30180 1 262 . 1 1 29 29 ARG HA H 1 4.106 0.002 . . . . . A 29 ARG HA . 30180 1 263 . 1 1 29 29 ARG HB2 H 1 1.880 0.002 . . . . . A 29 ARG HB2 . 30180 1 264 . 1 1 29 29 ARG HB3 H 1 1.772 0.002 . . . . . A 29 ARG HB3 . 30180 1 265 . 1 1 29 29 ARG HG2 H 1 1.493 0.002 . . . . . A 29 ARG HG2 . 30180 1 266 . 1 1 29 29 ARG HG3 H 1 1.493 0.002 . . . . . A 29 ARG HG3 . 30180 1 267 . 1 1 29 29 ARG HD2 H 1 3.041 0.002 . . . . . A 29 ARG HD2 . 30180 1 268 . 1 1 29 29 ARG HD3 H 1 3.127 0.002 . . . . . A 29 ARG HD3 . 30180 1 269 . 1 1 29 29 ARG HE H 1 7.542 0.002 . . . . . A 29 ARG HE . 30180 1 270 . 1 1 29 29 ARG CA C 13 57.824 0.400 . . . . . A 29 ARG CA . 30180 1 271 . 1 1 29 29 ARG CB C 13 30.142 0.400 . . . . . A 29 ARG CB . 30180 1 272 . 1 1 29 29 ARG N N 15 121.156 0.400 . . . . . A 29 ARG N . 30180 1 273 . 1 1 30 30 PHE H H 1 8.279 0.002 . . . . . A 30 PHE H . 30180 1 274 . 1 1 30 30 PHE HA H 1 4.466 0.002 . . . . . A 30 PHE HA . 30180 1 275 . 1 1 30 30 PHE HB2 H 1 3.271 0.002 . . . . . A 30 PHE HB2 . 30180 1 276 . 1 1 30 30 PHE HB3 H 1 3.054 0.002 . . . . . A 30 PHE HB3 . 30180 1 277 . 1 1 30 30 PHE HD1 H 1 7.228 0.002 . . . . . A 30 PHE HD1 . 30180 1 278 . 1 1 30 30 PHE HD2 H 1 7.228 0.002 . . . . . A 30 PHE HD2 . 30180 1 279 . 1 1 30 30 PHE HE1 H 1 7.239 0.002 . . . . . A 30 PHE HE1 . 30180 1 280 . 1 1 30 30 PHE HE2 H 1 7.239 0.002 . . . . . A 30 PHE HE2 . 30180 1 281 . 1 1 30 30 PHE HZ H 1 7.183 0.002 . . . . . A 30 PHE HZ . 30180 1 282 . 1 1 30 30 PHE CA C 13 59.783 0.400 . . . . . A 30 PHE CA . 30180 1 283 . 1 1 30 30 PHE CB C 13 39.756 0.400 . . . . . A 30 PHE CB . 30180 1 284 . 1 1 30 30 PHE N N 15 118.167 0.400 . . . . . A 30 PHE N . 30180 1 285 . 1 1 31 31 THR H H 1 8.048 0.002 . . . . . A 31 THR H . 30180 1 286 . 1 1 31 31 THR HA H 1 4.161 0.002 . . . . . A 31 THR HA . 30180 1 287 . 1 1 31 31 THR HB H 1 4.356 0.002 . . . . . A 31 THR HB . 30180 1 288 . 1 1 31 31 THR HG21 H 1 1.331 0.002 . . . . . A 31 THR HG21 . 30180 1 289 . 1 1 31 31 THR HG22 H 1 1.331 0.002 . . . . . A 31 THR HG22 . 30180 1 290 . 1 1 31 31 THR HG23 H 1 1.331 0.002 . . . . . A 31 THR HG23 . 30180 1 291 . 1 1 31 31 THR CA C 13 64.446 0.400 . . . . . A 31 THR CA . 30180 1 292 . 1 1 31 31 THR CB C 13 69.594 0.400 . . . . . A 31 THR CB . 30180 1 293 . 1 1 31 31 THR N N 15 112.576 0.002 . . . . . A 31 THR N . 30180 1 294 . 1 1 32 32 SER H H 1 8.091 0.002 . . . . . A 32 SER H . 30180 1 295 . 1 1 32 32 SER HA H 1 4.402 0.002 . . . . . A 32 SER HA . 30180 1 296 . 1 1 32 32 SER HB2 H 1 3.964 0.002 . . . . . A 32 SER HB2 . 30180 1 297 . 1 1 32 32 SER HB3 H 1 3.964 0.002 . . . . . A 32 SER HB3 . 30180 1 298 . 1 1 32 32 SER CA C 13 62.647 0.400 . . . . . A 32 SER CA . 30180 1 299 . 1 1 32 32 SER CB C 13 63.672 0.400 . . . . . A 32 SER CB . 30180 1 300 . 1 1 32 32 SER N N 15 117.477 0.400 . . . . . A 32 SER N . 30180 1 301 . 1 1 33 33 LEU H H 1 7.719 0.002 . . . . . A 33 LEU H . 30180 1 302 . 1 1 33 33 LEU HA H 1 3.835 0.002 . . . . . A 33 LEU HA . 30180 1 303 . 1 1 33 33 LEU HB2 H 1 1.544 0.002 . . . . . A 33 LEU HB2 . 30180 1 304 . 1 1 33 33 LEU HB3 H 1 1.774 0.002 . . . . . A 33 LEU HB3 . 30180 1 305 . 1 1 33 33 LEU HG H 1 1.774 0.002 . . . . . A 33 LEU HG . 30180 1 306 . 1 1 33 33 LEU HD11 H 1 0.896 0.002 . . . . . A 33 LEU HD11 . 30180 1 307 . 1 1 33 33 LEU HD12 H 1 0.896 0.002 . . . . . A 33 LEU HD12 . 30180 1 308 . 1 1 33 33 LEU HD13 H 1 0.896 0.002 . . . . . A 33 LEU HD13 . 30180 1 309 . 1 1 33 33 LEU HD21 H 1 0.868 0.002 . . . . . A 33 LEU HD21 . 30180 1 310 . 1 1 33 33 LEU HD22 H 1 0.868 0.002 . . . . . A 33 LEU HD22 . 30180 1 311 . 1 1 33 33 LEU HD23 H 1 0.868 0.002 . . . . . A 33 LEU HD23 . 30180 1 312 . 1 1 33 33 LEU CA C 13 55.889 0.400 . . . . . A 33 LEU CA . 30180 1 313 . 1 1 33 33 LEU CB C 13 42.630 0.400 . . . . . A 33 LEU CB . 30180 1 314 . 1 1 33 33 LEU N N 15 122.798 0.400 . . . . . A 33 LEU N . 30180 1 315 . 1 1 34 34 GLY H H 1 8.051 0.002 . . . . . A 34 GLY H . 30180 1 316 . 1 1 34 34 GLY HA2 H 1 3.835 0.002 . . . . . A 34 GLY HA2 . 30180 1 317 . 1 1 34 34 GLY HA3 H 1 3.835 0.002 . . . . . A 34 GLY HA3 . 30180 1 318 . 1 1 34 34 GLY CA C 13 45.625 0.400 . . . . . A 34 GLY CA . 30180 1 319 . 1 1 34 34 GLY N N 15 107.736 0.400 . . . . . A 34 GLY N . 30180 1 stop_ save_