data_50115 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50115 _Entry.Title ; Backbone 13C, and 15N Chemical Shift Assignments for ChiZ N-terminal Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-06 _Entry.Accession_date 2019-12-06 _Entry.Last_release_date 2019-12-09 _Entry.Original_release_date 2019-12-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Cristian Escobar . A. . 0000-0002-4607-2996 50115 2 Timothy Cross . A. . . 50115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 1 50115 assigned_chemical_shifts 1 50115 heteronucl_NOEs 1 50115 heteronucl_T1_relaxation 1 50115 heteronucl_T2_relaxation 1 50115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 50115 '15N chemical shifts' 52 50115 '1H chemical shifts' 52 50115 'H exchange rates' 50 50115 'T1 relaxation values' 50 50115 'T2 relaxation values' 50 50115 'heteronuclear NOE values' 52 50115 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 . . 2020-06-23 . original BMRB . 50115 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50115 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.3390/biom10060946 _Citation.Full_citation . _Citation.Title ; Sequence-Dependent Correlated Segments in the Intrinsically Disordered Region of ChiZ ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 6 _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 946 _Citation.Page_last 946 _Citation.Year 2020 _Citation.Details https://www.mdpi.com/2218-273X/10/6/946/htm 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 Alan Hicks . . . . 50115 1 2 Cristian Escobar . A. . . 50115 1 3 Timothy Cross . A. . . 50115 1 4 Huan-Xiang Zhou . . . . 50115 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50115 _Assembly.ID 1 _Assembly.Name ChiZ1-64 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'N-terminal domain' 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 50115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50115 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNAMTPVRPPHTPDPLNLRG PLDGPRWRRAEPAQSRRPGR SRPGGAPLRYHRTGVGMSRT GHGSRPV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -2, S -1, N 0, A 1, M 2, T 3, P ..... 62, R 63, P 64, V ; _Entity.Polymer_author_seq_details ; ChiZ residues 1 to 64 plus first 3 residues (SNA) left from TEV protease cleavage site. Residues 1-64 correspond to the cytoplasmatic soluble domain of ChiZ membrane protein. ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'ChiZ N-terminal domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Involved in Mycobacterium tuberculosis cell division' 50115 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 -2 SER . 50115 1 2 -1 ASN . 50115 1 3 0 ALA . 50115 1 4 1 MET . 50115 1 5 2 THR . 50115 1 6 3 PRO . 50115 1 7 4 VAL . 50115 1 8 5 ARG . 50115 1 9 6 PRO . 50115 1 10 7 PRO . 50115 1 11 8 HIS . 50115 1 12 9 THR . 50115 1 13 10 PRO . 50115 1 14 11 ASP . 50115 1 15 12 PRO . 50115 1 16 13 LEU . 50115 1 17 14 ASN . 50115 1 18 15 LEU . 50115 1 19 16 ARG . 50115 1 20 17 GLY . 50115 1 21 18 PRO . 50115 1 22 19 LEU . 50115 1 23 20 ASP . 50115 1 24 21 GLY . 50115 1 25 22 PRO . 50115 1 26 23 ARG . 50115 1 27 24 TRP . 50115 1 28 25 ARG . 50115 1 29 26 ARG . 50115 1 30 27 ALA . 50115 1 31 28 GLU . 50115 1 32 29 PRO . 50115 1 33 30 ALA . 50115 1 34 31 GLN . 50115 1 35 32 SER . 50115 1 36 33 ARG . 50115 1 37 34 ARG . 50115 1 38 35 PRO . 50115 1 39 36 GLY . 50115 1 40 37 ARG . 50115 1 41 38 SER . 50115 1 42 39 ARG . 50115 1 43 40 PRO . 50115 1 44 41 GLY . 50115 1 45 42 GLY . 50115 1 46 43 ALA . 50115 1 47 44 PRO . 50115 1 48 45 LEU . 50115 1 49 46 ARG . 50115 1 50 47 TYR . 50115 1 51 48 HIS . 50115 1 52 49 ARG . 50115 1 53 50 THR . 50115 1 54 51 GLY . 50115 1 55 52 VAL . 50115 1 56 53 GLY . 50115 1 57 54 MET . 50115 1 58 55 SER . 50115 1 59 56 ARG . 50115 1 60 57 THR . 50115 1 61 58 GLY . 50115 1 62 59 HIS . 50115 1 63 60 GLY . 50115 1 64 61 SER . 50115 1 65 62 ARG . 50115 1 66 63 PRO . 50115 1 67 64 VAL . 50115 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 50115 1 . ASN 2 2 50115 1 . ALA 3 3 50115 1 . MET 4 4 50115 1 . THR 5 5 50115 1 . PRO 6 6 50115 1 . VAL 7 7 50115 1 . ARG 8 8 50115 1 . PRO 9 9 50115 1 . PRO 10 10 50115 1 . HIS 11 11 50115 1 . THR 12 12 50115 1 . PRO 13 13 50115 1 . ASP 14 14 50115 1 . PRO 15 15 50115 1 . LEU 16 16 50115 1 . ASN 17 17 50115 1 . LEU 18 18 50115 1 . ARG 19 19 50115 1 . GLY 20 20 50115 1 . PRO 21 21 50115 1 . LEU 22 22 50115 1 . ASP 23 23 50115 1 . GLY 24 24 50115 1 . PRO 25 25 50115 1 . ARG 26 26 50115 1 . TRP 27 27 50115 1 . ARG 28 28 50115 1 . ARG 29 29 50115 1 . ALA 30 30 50115 1 . GLU 31 31 50115 1 . PRO 32 32 50115 1 . ALA 33 33 50115 1 . GLN 34 34 50115 1 . SER 35 35 50115 1 . ARG 36 36 50115 1 . ARG 37 37 50115 1 . PRO 38 38 50115 1 . GLY 39 39 50115 1 . ARG 40 40 50115 1 . SER 41 41 50115 1 . ARG 42 42 50115 1 . PRO 43 43 50115 1 . GLY 44 44 50115 1 . GLY 45 45 50115 1 . ALA 46 46 50115 1 . PRO 47 47 50115 1 . LEU 48 48 50115 1 . ARG 49 49 50115 1 . TYR 50 50 50115 1 . HIS 51 51 50115 1 . ARG 52 52 50115 1 . THR 53 53 50115 1 . GLY 54 54 50115 1 . VAL 55 55 50115 1 . GLY 56 56 50115 1 . MET 57 57 50115 1 . SER 58 58 50115 1 . ARG 59 59 50115 1 . THR 60 60 50115 1 . GLY 61 61 50115 1 . HIS 62 62 50115 1 . GLY 63 63 50115 1 . SER 64 64 50115 1 . ARG 65 65 50115 1 . PRO 66 66 50115 1 . VAL 67 67 50115 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 50115 _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 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . 50115 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 50115 _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 . . pTBSG1 . . . 50115 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50115 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C-15N uniformly label ChiZ1-64 sample concentration was 1 mM at pH 7.0' _Sample.Aggregate_sample_number 1 _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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50115 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50115 1 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50115 1 4 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 50115 1 5 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 50115 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 50115 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details 'ChiZ1-64 sample' 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' 45 . mM 50115 1 pH 7.0 . pH 50115 1 pressure 1 . atm 50115 1 temperature 298 . K 50115 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50115 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50115 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50115 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50115 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50115 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50115 2 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 50115 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50115 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 1 5 HN(CA)CO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 1 6 '15N-(1H) NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 1 7 'Het. Nuc. T1 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 1 8 'Het. Nuc. T2 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 1 9 'CLEANEX-PM (15N-HSQC)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50115 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 50115 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.00 na indirect 0.251449530 . . . . . 50115 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50115 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50115 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 50115 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 2 '3D HNCO' . . . 50115 1 3 '3D HNCACB' . . . 50115 1 4 '3D CBCA(CO)NH' . . . 50115 1 5 HN(CA)CO . . . 50115 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 ASN C C 13 174.939 . . 1 . . . . . -1 N C . 50115 1 2 . 1 . 1 2 2 ASN CA C 13 53.232 . . 1 . . . . . -1 N CA . 50115 1 3 . 1 . 1 2 2 ASN CB C 13 39.112 . . 1 . . . . . -1 N CB . 50115 1 4 . 1 . 1 3 3 ALA H H 1 8.428 . . 1 . . . . . 0 A HN . 50115 1 5 . 1 . 1 3 3 ALA C C 13 177.635 . . 1 . . . . . 0 A C . 50115 1 6 . 1 . 1 3 3 ALA CA C 13 52.819 . . 1 . . . . . 0 A CA . 50115 1 7 . 1 . 1 3 3 ALA CB C 13 19.150 . . 1 . . . . . 0 A CB . 50115 1 8 . 1 . 1 3 3 ALA N N 15 124.529 . . 1 . . . . . 0 A N . 50115 1 9 . 1 . 1 4 4 MET H H 1 8.391 . . 1 . . . . . 1 M HN . 50115 1 10 . 1 . 1 4 4 MET C C 13 176.172 . . 1 . . . . . 1 M C . 50115 1 11 . 1 . 1 4 4 MET CA C 13 55.336 . . 1 . . . . . 1 M CA . 50115 1 12 . 1 . 1 4 4 MET CB C 13 32.786 . . 1 . . . . . 1 M CB . 50115 1 13 . 1 . 1 4 4 MET N N 15 119.421 . . 1 . . . . . 1 M N . 50115 1 14 . 1 . 1 5 5 THR H H 1 8.182 . . 1 . . . . . 2 T HN . 50115 1 15 . 1 . 1 5 5 THR C C 13 172.665 . . 1 . . . . . 2 T C . 50115 1 16 . 1 . 1 5 5 THR CA C 13 59.958 . . 1 . . . . . 2 T CA . 50115 1 17 . 1 . 1 5 5 THR CB C 13 69.782 . . 1 . . . . . 2 T CB . 50115 1 18 . 1 . 1 5 5 THR N N 15 119.702 . . 1 . . . . . 2 T N . 50115 1 19 . 1 . 1 6 6 PRO C C 13 176.799 . . 1 . . . . . 3 P C . 50115 1 20 . 1 . 1 6 6 PRO CA C 13 63.052 . . 1 . . . . . 3 P CA . 50115 1 21 . 1 . 1 6 6 PRO CB C 13 32.154 . . 1 . . . . . 3 P CB . 50115 1 22 . 1 . 1 7 7 VAL H H 1 8.296 . . 1 . . . . . 4 V HN . 50115 1 23 . 1 . 1 7 7 VAL C C 13 176.047 . . 1 . . . . . 4 V C . 50115 1 24 . 1 . 1 7 7 VAL CA C 13 62.353 . . 1 . . . . . 4 V CA . 50115 1 25 . 1 . 1 7 7 VAL CB C 13 32.702 . . 1 . . . . . 4 V CB . 50115 1 26 . 1 . 1 7 7 VAL N N 15 121.310 . . 1 . . . . . 4 V N . 50115 1 27 . 1 . 1 8 8 ARG H H 1 8.431 . . 1 . . . . . 5 R HN . 50115 1 28 . 1 . 1 8 8 ARG C C 13 173.621 . . 1 . . . . . 5 R C . 50115 1 29 . 1 . 1 8 8 ARG CA C 13 53.740 . . 1 . . . . . 5 R CA . 50115 1 30 . 1 . 1 8 8 ARG CB C 13 30.253 . . 1 . . . . . 5 R CB . 50115 1 31 . 1 . 1 8 8 ARG N N 15 126.551 . . 1 . . . . . 5 R N . 50115 1 32 . 1 . 1 10 10 PRO C C 13 176.579 . . 1 . . . . . 7 P C . 50115 1 33 . 1 . 1 10 10 PRO CA C 13 63.033 . . 1 . . . . . 7 P CA . 50115 1 34 . 1 . 1 10 10 PRO CB C 13 32.082 . . 1 . . . . . 7 P CB . 50115 1 35 . 1 . 1 11 11 HIS H H 1 8.374 . . 1 . . . . . 8 H HN . 50115 1 36 . 1 . 1 11 11 HIS C C 13 175.109 . . 1 . . . . . 8 H C . 50115 1 37 . 1 . 1 11 11 HIS CA C 13 56.200 . . 1 . . . . . 8 H CA . 50115 1 38 . 1 . 1 11 11 HIS CB C 13 30.487 . . 1 . . . . . 8 H CB . 50115 1 39 . 1 . 1 11 11 HIS N N 15 119.308 . . 1 . . . . . 8 H N . 50115 1 40 . 1 . 1 12 12 THR H H 1 8.123 . . 1 . . . . . 9 T HN . 50115 1 41 . 1 . 1 12 12 THR C C 13 172.364 . . 1 . . . . . 9 T C . 50115 1 42 . 1 . 1 12 12 THR CA C 13 59.614 . . 1 . . . . . 9 T CA . 50115 1 43 . 1 . 1 12 12 THR CB C 13 69.935 . . 1 . . . . . 9 T CB . 50115 1 44 . 1 . 1 12 12 THR N N 15 119.008 . . 1 . . . . . 9 T N . 50115 1 45 . 1 . 1 13 13 PRO C C 13 176.156 . . 1 . . . . . 10 P C . 50115 1 46 . 1 . 1 13 13 PRO CA C 13 62.908 . . 1 . . . . . 10 P CA . 50115 1 47 . 1 . 1 13 13 PRO CB C 13 32.164 . . 1 . . . . . 10 P CB . 50115 1 48 . 1 . 1 14 14 ASP H H 1 8.486 . . 1 . . . . . 11 D HN . 50115 1 49 . 1 . 1 14 14 ASP C C 13 175.111 . . 1 . . . . . 11 D C . 50115 1 50 . 1 . 1 14 14 ASP CA C 13 52.322 . . 1 . . . . . 11 D CA . 50115 1 51 . 1 . 1 14 14 ASP CB C 13 41.267 . . 1 . . . . . 11 D CB . 50115 1 52 . 1 . 1 14 14 ASP N N 15 122.305 . . 1 . . . . . 11 D N . 50115 1 53 . 1 . 1 15 15 PRO CA C 13 63.712 . . 1 . . . . . 12 P CA . 50115 1 54 . 1 . 1 15 15 PRO CB C 13 32.085 . . 1 . . . . . 12 P CB . 50115 1 55 . 1 . 1 16 16 LEU H H 1 8.403 . . 1 . . . . . 13 L HN . 50115 1 56 . 1 . 1 16 16 LEU C C 13 177.428 . . 1 . . . . . 13 L C . 50115 1 57 . 1 . 1 16 16 LEU CA C 13 55.561 . . 1 . . . . . 13 L CA . 50115 1 58 . 1 . 1 16 16 LEU CB C 13 41.699 . . 1 . . . . . 13 L CB . 50115 1 59 . 1 . 1 16 16 LEU N N 15 119.948 . . 1 . . . . . 13 L N . 50115 1 60 . 1 . 1 17 17 ASN H H 1 8.133 . . 1 . . . . . 14 N HN . 50115 1 61 . 1 . 1 17 17 ASN C C 13 175.058 . . 1 . . . . . 14 N C . 50115 1 62 . 1 . 1 17 17 ASN CA C 13 53.330 . . 1 . . . . . 14 N CA . 50115 1 63 . 1 . 1 17 17 ASN CB C 13 38.538 . . 1 . . . . . 14 N CB . 50115 1 64 . 1 . 1 17 17 ASN N N 15 118.207 . . 1 . . . . . 14 N N . 50115 1 65 . 1 . 1 18 18 LEU H H 1 8.193 . . 1 . . . . . 15 L HN . 50115 1 66 . 1 . 1 18 18 LEU C C 13 177.535 . . 1 . . . . . 15 L C . 50115 1 67 . 1 . 1 18 18 LEU CA C 13 55.557 . . 1 . . . . . 15 L CA . 50115 1 68 . 1 . 1 18 18 LEU CB C 13 42.254 . . 1 . . . . . 15 L CB . 50115 1 69 . 1 . 1 18 18 LEU N N 15 122.169 . . 1 . . . . . 15 L N . 50115 1 70 . 1 . 1 19 19 ARG H H 1 8.368 . . 1 . . . . . 16 R HN . 50115 1 71 . 1 . 1 19 19 ARG C C 13 176.480 . . 1 . . . . . 16 R C . 50115 1 72 . 1 . 1 19 19 ARG CA C 13 56.114 . . 1 . . . . . 16 R CA . 50115 1 73 . 1 . 1 19 19 ARG CB C 13 30.826 . . 1 . . . . . 16 R CB . 50115 1 74 . 1 . 1 19 19 ARG N N 15 120.879 . . 1 . . . . . 16 R N . 50115 1 75 . 1 . 1 20 20 GLY H H 1 8.278 . . 1 . . . . . 17 G HN . 50115 1 76 . 1 . 1 20 20 GLY C C 13 172.149 . . 1 . . . . . 17 G C . 50115 1 77 . 1 . 1 20 20 GLY CA C 13 44.684 . . 1 . . . . . 17 G CA . 50115 1 78 . 1 . 1 20 20 GLY N N 15 110.062 . . 1 . . . . . 17 G N . 50115 1 79 . 1 . 1 21 21 PRO C C 13 177.592 . . 1 . . . . . 18 P C . 50115 1 80 . 1 . 1 21 21 PRO CA C 13 63.487 . . 1 . . . . . 18 P CA . 50115 1 81 . 1 . 1 21 21 PRO CB C 13 32.127 . . 1 . . . . . 18 P CB . 50115 1 82 . 1 . 1 22 22 LEU H H 1 8.419 . . 1 . . . . . 19 L HN . 50115 1 83 . 1 . 1 22 22 LEU C C 13 177.137 . . 1 . . . . . 19 L C . 50115 1 84 . 1 . 1 22 22 LEU CA C 13 55.287 . . 1 . . . . . 19 L CA . 50115 1 85 . 1 . 1 22 22 LEU CB C 13 41.822 . . 1 . . . . . 19 L CB . 50115 1 86 . 1 . 1 22 22 LEU N N 15 121.183 . . 1 . . . . . 19 L N . 50115 1 87 . 1 . 1 23 23 ASP H H 1 8.066 . . 1 . . . . . 20 D HN . 50115 1 88 . 1 . 1 23 23 ASP C C 13 176.256 . . 1 . . . . . 20 D C . 50115 1 89 . 1 . 1 23 23 ASP CA C 13 54.222 . . 1 . . . . . 20 D CA . 50115 1 90 . 1 . 1 23 23 ASP CB C 13 41.526 . . 1 . . . . . 20 D CB . 50115 1 91 . 1 . 1 23 23 ASP N N 15 119.877 . . 1 . . . . . 20 D N . 50115 1 92 . 1 . 1 24 24 GLY H H 1 8.078 . . 1 . . . . . 21 G HN . 50115 1 93 . 1 . 1 24 24 GLY C C 13 171.998 . . 1 . . . . . 21 G C . 50115 1 94 . 1 . 1 24 24 GLY CA C 13 44.966 . . 1 . . . . . 21 G CA . 50115 1 95 . 1 . 1 24 24 GLY N N 15 108.664 . . 1 . . . . . 21 G N . 50115 1 96 . 1 . 1 25 25 PRO CA C 13 63.471 . . 1 . . . . . 22 P CA . 50115 1 97 . 1 . 1 25 25 PRO CB C 13 31.878 . . 1 . . . . . 22 P CB . 50115 1 98 . 1 . 1 26 26 ARG H H 1 8.396 . . 1 . . . . . 23 R HN . 50115 1 99 . 1 . 1 26 26 ARG C C 13 176.369 . . 1 . . . . . 23 R C . 50115 1 100 . 1 . 1 26 26 ARG CA C 13 56.729 . . 1 . . . . . 23 R CA . 50115 1 101 . 1 . 1 26 26 ARG CB C 13 30.367 . . 1 . . . . . 23 R CB . 50115 1 102 . 1 . 1 26 26 ARG N N 15 120.315 . . 1 . . . . . 23 R N . 50115 1 103 . 1 . 1 27 27 TRP H H 1 7.925 . . 1 . . . . . 24 W HN . 50115 1 104 . 1 . 1 27 27 TRP C C 13 175.968 . . 1 . . . . . 24 W C . 50115 1 105 . 1 . 1 27 27 TRP CA C 13 57.350 . . 1 . . . . . 24 W CA . 50115 1 106 . 1 . 1 27 27 TRP CB C 13 29.540 . . 1 . . . . . 24 W CB . 50115 1 107 . 1 . 1 27 27 TRP N N 15 120.550 . . 1 . . . . . 24 W N . 50115 1 108 . 1 . 1 28 28 ARG H H 1 7.913 . . 1 . . . . . 25 R HN . 50115 1 109 . 1 . 1 28 28 ARG C C 13 175.560 . . 1 . . . . . 25 R C . 50115 1 110 . 1 . 1 28 28 ARG CA C 13 55.865 . . 1 . . . . . 25 R CA . 50115 1 111 . 1 . 1 28 28 ARG CB C 13 31.081 . . 1 . . . . . 25 R CB . 50115 1 112 . 1 . 1 28 28 ARG N N 15 122.538 . . 1 . . . . . 25 R N . 50115 1 113 . 1 . 1 29 29 ARG H H 1 8.177 . . 1 . . . . . 26 R HN . 50115 1 114 . 1 . 1 29 29 ARG C C 13 175.775 . . 1 . . . . . 26 R C . 50115 1 115 . 1 . 1 29 29 ARG CA C 13 56.127 . . 1 . . . . . 26 R CA . 50115 1 116 . 1 . 1 29 29 ARG CB C 13 30.879 . . 1 . . . . . 26 R CB . 50115 1 117 . 1 . 1 29 29 ARG N N 15 122.431 . . 1 . . . . . 26 R N . 50115 1 118 . 1 . 1 30 30 ALA H H 1 8.345 . . 1 . . . . . 27 A HN . 50115 1 119 . 1 . 1 30 30 ALA C C 13 177.298 . . 1 . . . . . 27 A C . 50115 1 120 . 1 . 1 30 30 ALA CA C 13 52.298 . . 1 . . . . . 27 A CA . 50115 1 121 . 1 . 1 30 30 ALA CB C 13 19.298 . . 1 . . . . . 27 A CB . 50115 1 122 . 1 . 1 30 30 ALA N N 15 125.708 . . 1 . . . . . 27 A N . 50115 1 123 . 1 . 1 31 31 GLU H H 1 8.375 . . 1 . . . . . 28 E HN . 50115 1 124 . 1 . 1 31 31 GLU C C 13 174.680 . . 1 . . . . . 28 E C . 50115 1 125 . 1 . 1 31 31 GLU CA C 13 54.275 . . 1 . . . . . 28 E CA . 50115 1 126 . 1 . 1 31 31 GLU CB C 13 29.758 . . 1 . . . . . 28 E CB . 50115 1 127 . 1 . 1 31 31 GLU N N 15 122.053 . . 1 . . . . . 28 E N . 50115 1 128 . 1 . 1 32 32 PRO C C 13 176.866 . . 1 . . . . . 29 P C . 50115 1 129 . 1 . 1 32 32 PRO CA C 13 63.195 . . 1 . . . . . 29 P CA . 50115 1 130 . 1 . 1 32 32 PRO CB C 13 32.105 . . 1 . . . . . 29 P CB . 50115 1 131 . 1 . 1 33 33 ALA H H 1 8.495 . . 1 . . . . . 30 A HN . 50115 1 132 . 1 . 1 33 33 ALA C C 13 178.078 . . 1 . . . . . 30 A C . 50115 1 133 . 1 . 1 33 33 ALA CA C 13 52.820 . . 1 . . . . . 30 A CA . 50115 1 134 . 1 . 1 33 33 ALA CB C 13 18.990 . . 1 . . . . . 30 A CB . 50115 1 135 . 1 . 1 33 33 ALA N N 15 124.222 . . 1 . . . . . 30 A N . 50115 1 136 . 1 . 1 34 34 GLN H H 1 8.410 . . 1 . . . . . 31 Q HN . 50115 1 137 . 1 . 1 34 34 GLN C C 13 176.163 . . 1 . . . . . 31 Q C . 50115 1 138 . 1 . 1 34 34 GLN CA C 13 55.910 . . 1 . . . . . 31 Q CA . 50115 1 139 . 1 . 1 34 34 GLN CB C 13 29.470 . . 1 . . . . . 31 Q CB . 50115 1 140 . 1 . 1 34 34 GLN N N 15 119.146 . . 1 . . . . . 31 Q N . 50115 1 141 . 1 . 1 35 35 SER H H 1 8.338 . . 1 . . . . . 32 S HN . 50115 1 142 . 1 . 1 35 35 SER C C 13 174.493 . . 1 . . . . . 32 S C . 50115 1 143 . 1 . 1 35 35 SER CA C 13 58.465 . . 1 . . . . . 32 S CA . 50115 1 144 . 1 . 1 35 35 SER CB C 13 63.797 . . 1 . . . . . 32 S CB . 50115 1 145 . 1 . 1 35 35 SER N N 15 116.972 . . 1 . . . . . 32 S N . 50115 1 146 . 1 . 1 36 36 ARG H H 1 8.389 . . 1 . . . . . 33 R HN . 50115 1 147 . 1 . 1 36 36 ARG C C 13 176.051 . . 1 . . . . . 33 R C . 50115 1 148 . 1 . 1 36 36 ARG CA C 13 56.009 . . 1 . . . . . 33 R CA . 50115 1 149 . 1 . 1 36 36 ARG CB C 13 30.770 . . 1 . . . . . 33 R CB . 50115 1 150 . 1 . 1 36 36 ARG N N 15 122.983 . . 1 . . . . . 33 R N . 50115 1 151 . 1 . 1 37 37 ARG H H 1 8.412 . . 1 . . . . . 34 R HN . 50115 1 152 . 1 . 1 37 37 ARG C C 13 174.268 . . 1 . . . . . 34 R C . 50115 1 153 . 1 . 1 37 37 ARG CA C 13 54.089 . . 1 . . . . . 34 R CA . 50115 1 154 . 1 . 1 37 37 ARG CB C 13 30.144 . . 1 . . . . . 34 R CB . 50115 1 155 . 1 . 1 37 37 ARG N N 15 123.610 . . 1 . . . . . 34 R N . 50115 1 156 . 1 . 1 38 38 PRO C C 13 177.535 . . 1 . . . . . 35 P C . 50115 1 157 . 1 . 1 38 38 PRO CA C 13 63.438 . . 1 . . . . . 35 P CA . 50115 1 158 . 1 . 1 38 38 PRO CB C 13 32.171 . . 1 . . . . . 35 P CB . 50115 1 159 . 1 . 1 39 39 GLY H H 1 8.560 . . 1 . . . . . 36 G HN . 50115 1 160 . 1 . 1 39 39 GLY C C 13 174.150 . . 1 . . . . . 36 G C . 50115 1 161 . 1 . 1 39 39 GLY CA C 13 45.282 . . 1 . . . . . 36 G CA . 50115 1 162 . 1 . 1 39 39 GLY N N 15 109.552 . . 1 . . . . . 36 G N . 50115 1 163 . 1 . 1 40 40 ARG H H 1 8.315 . . 1 . . . . . 37 R HN . 50115 1 164 . 1 . 1 40 40 ARG C C 13 176.528 . . 1 . . . . . 37 R C . 50115 1 165 . 1 . 1 40 40 ARG CA C 13 55.988 . . 1 . . . . . 37 R CA . 50115 1 166 . 1 . 1 40 40 ARG CB C 13 30.911 . . 1 . . . . . 37 R CB . 50115 1 167 . 1 . 1 40 40 ARG N N 15 120.669 . . 1 . . . . . 37 R N . 50115 1 168 . 1 . 1 41 41 SER H H 1 8.502 . . 1 . . . . . 38 S HN . 50115 1 169 . 1 . 1 41 41 SER C C 13 174.116 . . 1 . . . . . 38 S C . 50115 1 170 . 1 . 1 41 41 SER CA C 13 58.391 . . 1 . . . . . 38 S CA . 50115 1 171 . 1 . 1 41 41 SER CB C 13 63.883 . . 1 . . . . . 38 S CB . 50115 1 172 . 1 . 1 41 41 SER N N 15 117.653 . . 1 . . . . . 38 S N . 50115 1 173 . 1 . 1 42 42 ARG H H 1 8.444 . . 1 . . . . . 39 R HN . 50115 1 174 . 1 . 1 42 42 ARG CA C 13 54.006 . . 1 . . . . . 39 R CA . 50115 1 175 . 1 . 1 42 42 ARG CB C 13 30.305 . . 1 . . . . . 39 R CB . 50115 1 176 . 1 . 1 42 42 ARG N N 15 123.734 . . 1 . . . . . 39 R N . 50115 1 177 . 1 . 1 43 43 PRO C C 13 177.631 . . 1 . . . . . 40 P C . 50115 1 178 . 1 . 1 43 43 PRO CA C 13 63.485 . . 1 . . . . . 40 P CA . 50115 1 179 . 1 . 1 43 43 PRO CB C 13 32.098 . . 1 . . . . . 40 P CB . 50115 1 180 . 1 . 1 44 44 GLY H H 1 8.605 . . 1 . . . . . 41 G HN . 50115 1 181 . 1 . 1 44 44 GLY C C 13 174.689 . . 1 . . . . . 41 G C . 50115 1 182 . 1 . 1 44 44 GLY CA C 13 45.358 . . 1 . . . . . 41 G CA . 50115 1 183 . 1 . 1 44 44 GLY N N 15 110.031 . . 1 . . . . . 41 G N . 50115 1 184 . 1 . 1 45 45 GLY H H 1 8.282 . . 1 . . . . . 42 G HN . 50115 1 185 . 1 . 1 45 45 GLY C C 13 173.514 . . 1 . . . . . 42 G C . 50115 1 186 . 1 . 1 45 45 GLY CA C 13 44.971 . . 1 . . . . . 42 G CA . 50115 1 187 . 1 . 1 45 45 GLY N N 15 108.681 . . 1 . . . . . 42 G N . 50115 1 188 . 1 . 1 46 46 ALA H H 1 8.219 . . 1 . . . . . 43 A HN . 50115 1 189 . 1 . 1 46 46 ALA C C 13 175.584 . . 1 . . . . . 43 A C . 50115 1 190 . 1 . 1 46 46 ALA CA C 13 50.651 . . 1 . . . . . 43 A CA . 50115 1 191 . 1 . 1 46 46 ALA CB C 13 18.174 . . 1 . . . . . 43 A CB . 50115 1 192 . 1 . 1 46 46 ALA N N 15 124.969 . . 1 . . . . . 43 A N . 50115 1 193 . 1 . 1 47 47 PRO C C 13 176.803 . . 1 . . . . . 44 P C . 50115 1 194 . 1 . 1 47 47 PRO CA C 13 62.919 . . 1 . . . . . 44 P CA . 50115 1 195 . 1 . 1 47 47 PRO CB C 13 32.101 . . 1 . . . . . 44 P CB . 50115 1 196 . 1 . 1 48 48 LEU H H 1 8.328 . . 1 . . . . . 45 L HN . 50115 1 197 . 1 . 1 48 48 LEU C C 13 177.237 . . 1 . . . . . 45 L C . 50115 1 198 . 1 . 1 48 48 LEU CA C 13 55.291 . . 1 . . . . . 45 L CA . 50115 1 199 . 1 . 1 48 48 LEU CB C 13 42.234 . . 1 . . . . . 45 L CB . 50115 1 200 . 1 . 1 48 48 LEU N N 15 122.458 . . 1 . . . . . 45 L N . 50115 1 201 . 1 . 1 49 49 ARG H H 1 8.251 . . 1 . . . . . 46 R HN . 50115 1 202 . 1 . 1 49 49 ARG C C 13 175.620 . . 1 . . . . . 46 R C . 50115 1 203 . 1 . 1 49 49 ARG CA C 13 55.883 . . 1 . . . . . 46 R CA . 50115 1 204 . 1 . 1 49 49 ARG CB C 13 30.954 . . 1 . . . . . 46 R CB . 50115 1 205 . 1 . 1 49 49 ARG N N 15 121.556 . . 1 . . . . . 46 R N . 50115 1 206 . 1 . 1 50 50 TYR H H 1 8.195 . . 1 . . . . . 47 Y HN . 50115 1 207 . 1 . 1 50 50 TYR C C 13 175.320 . . 1 . . . . . 47 Y C . 50115 1 208 . 1 . 1 50 50 TYR CA C 13 57.655 . . 1 . . . . . 47 Y CA . 50115 1 209 . 1 . 1 50 50 TYR CB C 13 38.970 . . 1 . . . . . 47 Y CB . 50115 1 210 . 1 . 1 50 50 TYR N N 15 121.125 . . 1 . . . . . 47 Y N . 50115 1 211 . 1 . 1 51 51 HIS H H 1 8.289 . . 1 . . . . . 48 H HN . 50115 1 212 . 1 . 1 51 51 HIS C C 13 174.900 . . 1 . . . . . 48 H C . 50115 1 213 . 1 . 1 51 51 HIS CA C 13 56.038 . . 1 . . . . . 48 H CA . 50115 1 214 . 1 . 1 51 51 HIS CB C 13 31.084 . . 1 . . . . . 48 H CB . 50115 1 215 . 1 . 1 51 51 HIS N N 15 122.049 . . 1 . . . . . 48 H N . 50115 1 216 . 1 . 1 52 52 ARG H H 1 8.435 . . 1 . . . . . 49 R HN . 50115 1 217 . 1 . 1 52 52 ARG C C 13 176.262 . . 1 . . . . . 49 R C . 50115 1 218 . 1 . 1 52 52 ARG CA C 13 56.181 . . 1 . . . . . 49 R CA . 50115 1 219 . 1 . 1 52 52 ARG CB C 13 30.927 . . 1 . . . . . 49 R CB . 50115 1 220 . 1 . 1 52 52 ARG N N 15 123.318 . . 1 . . . . . 49 R N . 50115 1 221 . 1 . 1 53 53 THR H H 1 8.284 . . 1 . . . . . 50 T HN . 50115 1 222 . 1 . 1 53 53 THR C C 13 175.001 . . 1 . . . . . 50 T C . 50115 1 223 . 1 . 1 53 53 THR CA C 13 62.005 . . 1 . . . . . 50 T CA . 50115 1 224 . 1 . 1 53 53 THR CB C 13 69.895 . . 1 . . . . . 50 T CB . 50115 1 225 . 1 . 1 53 53 THR N N 15 115.157 . . 1 . . . . . 50 T N . 50115 1 226 . 1 . 1 54 54 GLY H H 1 8.493 . . 1 . . . . . 51 G HN . 50115 1 227 . 1 . 1 54 54 GLY C C 13 174.166 . . 1 . . . . . 51 G C . 50115 1 228 . 1 . 1 54 54 GLY CA C 13 45.324 . . 1 . . . . . 51 G CA . 50115 1 229 . 1 . 1 54 54 GLY N N 15 111.306 . . 1 . . . . . 51 G N . 50115 1 230 . 1 . 1 55 55 VAL H H 1 8.084 . . 1 . . . . . 52 V HN . 50115 1 231 . 1 . 1 55 55 VAL C C 13 176.898 . . 1 . . . . . 52 V C . 50115 1 232 . 1 . 1 55 55 VAL CA C 13 62.474 . . 1 . . . . . 52 V CA . 50115 1 233 . 1 . 1 55 55 VAL CB C 13 32.570 . . 1 . . . . . 52 V CB . 50115 1 234 . 1 . 1 55 55 VAL N N 15 119.150 . . 1 . . . . . 52 V N . 50115 1 235 . 1 . 1 56 56 GLY H H 1 8.609 . . 1 . . . . . 53 G HN . 50115 1 236 . 1 . 1 56 56 GLY C C 13 174.261 . . 1 . . . . . 53 G C . 50115 1 237 . 1 . 1 56 56 GLY CA C 13 45.428 . . 1 . . . . . 53 G CA . 50115 1 238 . 1 . 1 56 56 GLY N N 15 112.607 . . 1 . . . . . 53 G N . 50115 1 239 . 1 . 1 57 57 MET H H 1 8.234 . . 1 . . . . . 54 M HN . 50115 1 240 . 1 . 1 57 57 MET C C 13 176.413 . . 1 . . . . . 54 M C . 50115 1 241 . 1 . 1 57 57 MET CA C 13 55.503 . . 1 . . . . . 54 M CA . 50115 1 242 . 1 . 1 57 57 MET CB C 13 32.991 . . 1 . . . . . 54 M CB . 50115 1 243 . 1 . 1 57 57 MET N N 15 119.910 . . 1 . . . . . 54 M N . 50115 1 244 . 1 . 1 58 58 SER H H 1 8.427 . . 1 . . . . . 55 S HN . 50115 1 245 . 1 . 1 58 58 SER C C 13 174.775 . . 1 . . . . . 55 S C . 50115 1 246 . 1 . 1 58 58 SER CA C 13 58.407 . . 1 . . . . . 55 S CA . 50115 1 247 . 1 . 1 58 58 SER CB C 13 63.789 . . 1 . . . . . 55 S CB . 50115 1 248 . 1 . 1 58 58 SER N N 15 117.156 . . 1 . . . . . 55 S N . 50115 1 249 . 1 . 1 59 59 ARG H H 1 8.573 . . 1 . . . . . 56 R HN . 50115 1 250 . 1 . 1 59 59 ARG C C 13 176.579 . . 1 . . . . . 56 R C . 50115 1 251 . 1 . 1 59 59 ARG CA C 13 56.392 . . 1 . . . . . 56 R CA . 50115 1 252 . 1 . 1 59 59 ARG CB C 13 30.771 . . 1 . . . . . 56 R CB . 50115 1 253 . 1 . 1 59 59 ARG N N 15 123.365 . . 1 . . . . . 56 R N . 50115 1 254 . 1 . 1 60 60 THR H H 1 8.206 . . 1 . . . . . 57 T HN . 50115 1 255 . 1 . 1 60 60 THR C C 13 175.109 . . 1 . . . . . 57 T C . 50115 1 256 . 1 . 1 60 60 THR CA C 13 62.024 . . 1 . . . . . 57 T CA . 50115 1 257 . 1 . 1 60 60 THR CB C 13 69.942 . . 1 . . . . . 57 T CB . 50115 1 258 . 1 . 1 60 60 THR N N 15 114.279 . . 1 . . . . . 57 T N . 50115 1 259 . 1 . 1 61 61 GLY H H 1 8.441 . . 1 . . . . . 58 G HN . 50115 1 260 . 1 . 1 61 61 GLY C C 13 174.099 . . 1 . . . . . 58 G C . 50115 1 261 . 1 . 1 61 61 GLY CA C 13 45.301 . . 1 . . . . . 58 G CA . 50115 1 262 . 1 . 1 61 61 GLY N N 15 111.084 . . 1 . . . . . 58 G N . 50115 1 263 . 1 . 1 62 62 HIS C C 13 176.095 . . 1 . . . . . 59 H C . 50115 1 264 . 1 . 1 62 62 HIS CA C 13 56.504 . . 1 . . . . . 59 H CA . 50115 1 265 . 1 . 1 62 62 HIS CB C 13 30.693 . . 1 . . . . . 59 H CB . 50115 1 266 . 1 . 1 63 63 GLY H H 1 8.557 . . 1 . . . . . 60 G HN . 50115 1 267 . 1 . 1 63 63 GLY C C 13 174.161 . . 1 . . . . . 60 G C . 50115 1 268 . 1 . 1 63 63 GLY CA C 13 45.392 . . 1 . . . . . 60 G CA . 50115 1 269 . 1 . 1 63 63 GLY N N 15 110.626 . . 1 . . . . . 60 G N . 50115 1 270 . 1 . 1 64 64 SER H H 1 8.299 . . 1 . . . . . 61 S HN . 50115 1 271 . 1 . 1 64 64 SER C C 13 174.187 . . 1 . . . . . 61 S C . 50115 1 272 . 1 . 1 64 64 SER CA C 13 58.313 . . 1 . . . . . 61 S CA . 50115 1 273 . 1 . 1 64 64 SER CB C 13 63.999 . . 1 . . . . . 61 S CB . 50115 1 274 . 1 . 1 64 64 SER N N 15 115.963 . . 1 . . . . . 61 S N . 50115 1 275 . 1 . 1 65 65 ARG H H 1 8.329 . . 1 . . . . . 62 R HN . 50115 1 276 . 1 . 1 65 65 ARG C C 13 174.187 . . 1 . . . . . 62 R C . 50115 1 277 . 1 . 1 65 65 ARG CA C 13 54.095 . . 1 . . . . . 62 R CA . 50115 1 278 . 1 . 1 65 65 ARG CB C 13 30.354 . . 1 . . . . . 62 R CB . 50115 1 279 . 1 . 1 65 65 ARG N N 15 123.734 . . 1 . . . . . 62 R N . 50115 1 280 . 1 . 1 66 66 PRO C C 13 176.106 . . 1 . . . . . 63 P C . 50115 1 281 . 1 . 1 66 66 PRO CA C 13 63.516 . . 1 . . . . . 63 P CA . 50115 1 282 . 1 . 1 66 66 PRO CB C 13 31.889 . . 1 . . . . . 63 P CB . 50115 1 283 . 1 . 1 67 67 VAL H H 1 7.767 . . 1 . . . . . 64 V HN . 50115 1 284 . 1 . 1 67 67 VAL C C 13 181.137 . . 1 . . . . . 64 V C . 50115 1 285 . 1 . 1 67 67 VAL CA C 13 63.516 . . 1 . . . . . 64 V CA . 50115 1 286 . 1 . 1 67 67 VAL CB C 13 33.162 . . 1 . . . . . 64 V CB . 50115 1 287 . 1 . 1 67 67 VAL N N 15 124.116 . . 1 . . . . . 64 V N . 50115 1 stop_ save_ ############################# # Hydrogen exchange rates # ############################# save_H_exch_rates_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_1 _H_exch_rate_list.Entry_ID 50115 _H_exch_rate_list.ID 1 _H_exch_rate_list.Name . _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details ; Bruker pulse sequence used: fhsqccxf3gpph. Spin lock times used: 10 ms, 15 ms, 20 ms, 25 ms, 30 ms, 40 ms, 50 ms, 75 ms, and 100 ms. relaxation delay of 3 s was used. ; _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 9 'CLEANEX-PM (15N-HSQC)' . . . 50115 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 3 3 ALA H H 1 14.24 . . 0.31 . . 0 ALA H 50115 1 2 . 1 1 4 4 MET H H 1 9.98 . . 0.14 . . 1 MET H 50115 1 3 . 1 1 5 5 THR H H 1 3.33 . . 0.06 . . 2 THR H 50115 1 4 . 1 1 7 7 VAL H H 1 0.64 . . 0.02 . . 4 VAL H 50115 1 5 . 1 1 8 8 ARG H H 1 1.17 . . 0.03 . . 5 ARG H 50115 1 6 . 1 1 12 12 THR H H 1 8.8 . . 0.26 . . 9 THR H 50115 1 7 . 1 1 14 14 ASP H H 1 2.41 . . 0.04 . . 11 ASP H 50115 1 8 . 1 1 16 16 LEU H H 1 0.75 . . 0.03 . . 13 LEU H 50115 1 9 . 1 1 17 17 ASN H H 1 2.43 . . 0.03 . . 14 ASN H 50115 1 10 . 1 1 18 18 LEU H H 1 3.06 . . 0.08 . . 15 LEU H 50115 1 11 . 1 1 19 19 ARG H H 1 2.06 . . 0.03 . . 16 ARG H 50115 1 12 . 1 1 20 20 GLY H H 1 8.34 . . 0.16 . . 17 GLY H 50115 1 13 . 1 1 22 22 LEU H H 1 1.31 . . 0.01 . . 19 LEU H 50115 1 14 . 1 1 23 23 ASP H H 1 1.11 . . 0.02 . . 20 ASP H 50115 1 15 . 1 1 24 24 GLY H H 1 0.83 . . 0.02 . . 21 GLY H 50115 1 16 . 1 1 26 26 ARG H H 1 5.92 . . 0.1 . . 23 ARG H 50115 1 17 . 1 1 27 27 TRP H H 1 2.29 . . 0.11 . . 24 TRP H 50115 1 18 . 1 1 28 28 ARG H H 1 3.2 . . 0.08 . . 25 ARG H 50115 1 19 . 1 1 29 29 ARG H H 1 4.37 . . 0.05 . . 26 ARG H 50115 1 20 . 1 1 30 30 ALA H H 1 3.39 . . 0.04 . . 27 ALA H 50115 1 21 . 1 1 31 31 GLU H H 1 1.37 . . 0.01 . . 28 GLU H 50115 1 22 . 1 1 33 33 ALA H H 1 3.58 . . 0.07 . . 30 ALA H 50115 1 23 . 1 1 34 34 GLN H H 1 7.25 . . 0.12 . . 31 GLN H 50115 1 24 . 1 1 35 35 SER H H 1 16.41 . . 0.22 . . 32 SER H 50115 1 25 . 1 1 36 36 ARG H H 1 12.54 . . 0.31 . . 33 ARG H 50115 1 26 . 1 1 37 37 ARG H H 1 8 . . 0.11 . . 34 ARG H 50115 1 27 . 1 1 39 39 GLY H H 1 10.82 . . 0.18 . . 36 GLY H 50115 1 28 . 1 1 40 40 ARG H H 1 13.9 . . 0.24 . . 37 ARG H 50115 1 29 . 1 1 41 41 SER H H 1 22.3 . . 0.87 . . 38 SER H 50115 1 30 . 1 1 42 42 ARG H H 1 9.34 . . 0.16 . . 39 ARG H 50115 1 31 . 1 1 44 44 GLY H H 1 12.24 . . 0.24 . . 41 GLY H 50115 1 32 . 1 1 45 45 GLY H H 1 9.5 . . 0.15 . . 42 GLY H 50115 1 33 . 1 1 46 46 ALA H H 1 3.47 . . 0.06 . . 43 ALA H 50115 1 34 . 1 1 48 48 LEU H H 1 1.04 . . 0.03 . . 45 LEU H 50115 1 35 . 1 1 49 49 ARG H H 1 4.46 . . 0.07 . . 46 ARG H 50115 1 36 . 1 1 50 50 TYR H H 1 4.9 . . 0.05 . . 47 TYR H 50115 1 37 . 1 1 51 51 HIS H H 1 19.33 . . 0.49 . . 48 HIS H 50115 1 38 . 1 1 52 52 ARG H H 1 21.49 . . 0.51 . . 49 ARG H 50115 1 39 . 1 1 53 53 THR H H 1 12.22 . . 0.21 . . 50 THR H 50115 1 40 . 1 1 54 54 GLY H H 1 16.64 . . 0.14 . . 51 GLY H 50115 1 41 . 1 1 55 55 VAL H H 1 4.45 . . 0.05 . . 52 VAL H 50115 1 42 . 1 1 56 56 GLY H H 1 7.18 . . 0.14 . . 53 GLY H 50115 1 43 . 1 1 57 57 MET H H 1 9.31 . . 0.17 . . 54 MET H 50115 1 44 . 1 1 58 58 SER H H 1 19.5 . . 0.32 . . 55 SER H 50115 1 45 . 1 1 59 59 ARG H H 1 23.06 . . 1.04 . . 56 ARG H 50115 1 46 . 1 1 60 60 THR H H 1 12.95 . . 0.3 . . 57 THR H 50115 1 47 . 1 1 61 61 GLY H H 1 17.9 . . 0.23 . . 58 GLY H 50115 1 48 . 1 1 63 63 GLY H H 1 25.55 . . 1.01 . . 60 GLY H 50115 1 49 . 1 1 64 64 SER H H 1 15.58 . . 0.51 . . 61 SER H 50115 1 50 . 1 1 65 65 ARG H H 1 4.2 . . 0.03 . . 62 ARG H 50115 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 50115 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name . _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details 'Bruker pulse sequence used hsqcnoef3gpsi.' _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 6 '15N-(1H) NOE' . . . 50115 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 ALA N N 15 . 1 1 3 3 ALA H H 1 -0.568355258 0.01690597 . . . 0 ALA N . 0 ALA H 50115 1 2 . 1 1 4 4 MET N N 15 . 1 1 4 4 MET H H 1 -0.177764187 0.001570941 . . . 1 MET N . 1 MET H 50115 1 3 . 1 1 5 5 THR N N 15 . 1 1 5 5 THR H H 1 -0.123780066 0.00784854 . . . 2 THR N . 2 THR H 50115 1 4 . 1 1 7 7 VAL N N 15 . 1 1 7 7 VAL H H 1 0.023465098 0.000744661 . . . 4 VAL N . 4 VAL H 50115 1 5 . 1 1 8 8 ARG N N 15 . 1 1 8 8 ARG H H 1 0.220341512 0.001574756 . . . 5 ARG N . 5 ARG H 50115 1 6 . 1 1 11 11 HIS N N 15 . 1 1 11 11 HIS H H 1 0.171034217 0.0547767 . . . 8 HIS N . 8 HIS H 50115 1 7 . 1 1 12 12 THR N N 15 . 1 1 12 12 THR H H 1 0.324830027 0.003080989 . . . 9 THR N . 9 THR H 50115 1 8 . 1 1 14 14 ASP N N 15 . 1 1 14 14 ASP H H 1 0.295022684 0.001042116 . . . 11 ASP N . 11 ASP H 50115 1 9 . 1 1 16 16 LEU N N 15 . 1 1 16 16 LEU H H 1 0.421153605 0.001775605 . . . 13 LEU N . 13 LEU H 50115 1 10 . 1 1 17 17 ASN N N 15 . 1 1 17 17 ASN H H 1 0.425169246 0.000304873 . . . 14 ASN N . 14 ASN H 50115 1 11 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.323108998 0.00063961 . . . 15 LEU N . 15 LEU H 50115 1 12 . 1 1 19 19 ARG N N 15 . 1 1 19 19 ARG H H 1 0.381970335 0.005768456 . . . 16 ARG N . 16 ARG H 50115 1 13 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.269921243 0.004643777 . . . 17 GLY N . 17 GLY H 50115 1 14 . 1 1 22 22 LEU N N 15 . 1 1 22 22 LEU H H 1 0.329330984 0.001836239 . . . 19 LEU N . 19 LEU H 50115 1 15 . 1 1 23 23 ASP N N 15 . 1 1 23 23 ASP H H 1 0.337199796 0.006823316 . . . 20 ASP N . 20 ASP H 50115 1 16 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.299853604 0.006058023 . . . 21 GLY N . 21 GLY H 50115 1 17 . 1 1 26 26 ARG N N 15 . 1 1 26 26 ARG H H 1 0.449797513 0.009260597 . . . 23 ARG N . 23 ARG H 50115 1 18 . 1 1 27 27 TRP N N 15 . 1 1 27 27 TRP H H 1 0.485942331 0.002854047 . . . 24 TRP N . 24 TRP H 50115 1 19 . 1 1 28 28 ARG N N 15 . 1 1 28 28 ARG H H 1 0.473602694 0.00150055 . . . 25 ARG N . 25 ARG H 50115 1 20 . 1 1 29 29 ARG N N 15 . 1 1 29 29 ARG H H 1 0.400644034 0.008691909 . . . 26 ARG N . 26 ARG H 50115 1 21 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.377175888 0.008405192 . . . 27 ALA N . 27 ALA H 50115 1 22 . 1 1 31 31 GLU N N 15 . 1 1 31 31 GLU H H 1 0.322995963 0.007304838 . . . 28 GLU N . 28 GLU H 50115 1 23 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.238085717 0.002975584 . . . 30 ALA N . 30 ALA H 50115 1 24 . 1 1 34 34 GLN N N 15 . 1 1 34 34 GLN H H 1 0.252649997 0.004900584 . . . 31 GLN N . 31 GLN H 50115 1 25 . 1 1 35 35 SER N N 15 . 1 1 35 35 SER H H 1 0.240155988 0.007161383 . . . 32 SER N . 32 SER H 50115 1 26 . 1 1 36 36 ARG N N 15 . 1 1 36 36 ARG H H 1 0.282545297 0.003187269 . . . 33 ARG N . 33 ARG H 50115 1 27 . 1 1 37 37 ARG N N 15 . 1 1 37 37 ARG H H 1 0.300083087 0.00512462 . . . 34 ARG N . 34 ARG H 50115 1 28 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.266372369 0.004840164 . . . 36 GLY N . 36 GLY H 50115 1 29 . 1 1 40 40 ARG N N 15 . 1 1 40 40 ARG H H 1 0.310895586 0.007847337 . . . 37 ARG N . 37 ARG H 50115 1 30 . 1 1 41 41 SER N N 15 . 1 1 41 41 SER H H 1 0.213799758 0.00723066 . . . 38 SER N . 38 SER H 50115 1 31 . 1 1 42 42 ARG N N 15 . 1 1 42 42 ARG H H 1 0.259162788 0.00316471 . . . 39 ARG N . 39 ARG H 50115 1 32 . 1 1 44 44 GLY N N 15 . 1 1 44 44 GLY H H 1 0.203542714 0.006035989 . . . 41 GLY N . 41 GLY H 50115 1 33 . 1 1 45 45 GLY N N 15 . 1 1 45 45 GLY H H 1 0.177720153 0.001819841 . . . 42 GLY N . 42 GLY H 50115 1 34 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 0.202861105 0.000174365 . . . 43 ALA N . 43 ALA H 50115 1 35 . 1 1 48 48 LEU N N 15 . 1 1 48 48 LEU H H 1 0.273299299 0.000566736 . . . 45 LEU N . 45 LEU H 50115 1 36 . 1 1 49 49 ARG N N 15 . 1 1 49 49 ARG H H 1 0.292816951 0.001490737 . . . 46 ARG N . 46 ARG H 50115 1 37 . 1 1 50 50 TYR N N 15 . 1 1 50 50 TYR H H 1 0.392084258 0.010920257 . . . 47 TYR N . 47 TYR H 50115 1 38 . 1 1 51 51 HIS N N 15 . 1 1 51 51 HIS H H 1 0.403293499 0.006917514 . . . 48 HIS N . 48 HIS H 50115 1 39 . 1 1 52 52 ARG N N 15 . 1 1 52 52 ARG H H 1 0.328024883 0.001713005 . . . 49 ARG N . 49 ARG H 50115 1 40 . 1 1 53 53 THR N N 15 . 1 1 53 53 THR H H 1 0.313528742 0.002754613 . . . 50 THR N . 50 THR H 50115 1 41 . 1 1 54 54 GLY N N 15 . 1 1 54 54 GLY H H 1 0.267660614 0.000482354 . . . 51 GLY N . 51 GLY H 50115 1 42 . 1 1 55 55 VAL N N 15 . 1 1 55 55 VAL H H 1 0.30493628 0.007692115 . . . 52 VAL N . 52 VAL H 50115 1 43 . 1 1 56 56 GLY N N 15 . 1 1 56 56 GLY H H 1 0.219241515 0.003709537 . . . 53 GLY N . 53 GLY H 50115 1 44 . 1 1 57 57 MET N N 15 . 1 1 57 57 MET H H 1 0.221203741 0.000367736 . . . 54 MET N . 54 MET H 50115 1 45 . 1 1 58 58 SER N N 15 . 1 1 58 58 SER H H 1 0.174383881 0.007861537 . . . 55 SER N . 55 SER H 50115 1 46 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.206375885 0.011168771 . . . 56 ARG N . 56 ARG H 50115 1 47 . 1 1 60 60 THR N N 15 . 1 1 60 60 THR H H 1 0.203341493 0.004662129 . . . 57 THR N . 57 THR H 50115 1 48 . 1 1 61 61 GLY N N 15 . 1 1 61 61 GLY H H 1 0.172898463 0.007670177 . . . 58 GLY N . 58 GLY H 50115 1 49 . 1 1 63 63 GLY N N 15 . 1 1 63 63 GLY H H 1 0.044091746 0.006315449 . . . 60 GLY N . 60 GLY H 50115 1 50 . 1 1 64 64 SER N N 15 . 1 1 64 64 SER H H 1 0.066487153 0.002588903 . . . 61 SER N . 61 SER H 50115 1 51 . 1 1 65 65 ARG N N 15 . 1 1 65 65 ARG H H 1 -0.060217776 0.002108636 . . . 62 ARG N . 62 ARG H 50115 1 52 . 1 1 67 67 VAL N N 15 . 1 1 67 67 VAL H H 1 -0.669888228 0.00555573 . . . 64 VAL N . 64 VAL H 50115 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 50115 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name . _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details ; Bruker pulse sequence used hsqct1etf3gpsi with the following delays: 10 ms, 62.5 ms, 125 ms, 250 ms, 500 ms, 750 ms, 1000 ms, and 1500 ms. Relaxation delay between scans: 6 s ; _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 7 'Het. Nuc. T1 relaxation' . . . 50115 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 ALA N N 15 1198.02 51.98 . . 0 ALA N 50115 1 2 . 1 1 4 4 MET N N 15 824.71 26.27 . . 1 MET N 50115 1 3 . 1 1 5 5 THR N N 15 771.63 13.84 . . 2 THR N 50115 1 4 . 1 1 7 7 VAL N N 15 712.32 5.52 . . 4 VAL N 50115 1 5 . 1 1 8 8 ARG N N 15 599.2 3.57 . . 5 ARG N 50115 1 6 . 1 1 12 12 THR N N 15 597.36 13.24 . . 9 THR N 50115 1 7 . 1 1 14 14 ASP N N 15 583.97 7.77 . . 11 ASP N 50115 1 8 . 1 1 16 16 LEU N N 15 550.62 10.07 . . 13 LEU N 50115 1 9 . 1 1 17 17 ASN N N 15 544.24 8.04 . . 14 ASN N 50115 1 10 . 1 1 18 18 LEU N N 15 572.21 7.46 . . 15 LEU N 50115 1 11 . 1 1 19 19 ARG N N 15 562.16 6.57 . . 16 ARG N 50115 1 12 . 1 1 20 20 GLY N N 15 593.01 6.38 . . 17 GLY N 50115 1 13 . 1 1 22 22 LEU N N 15 572.05 10.81 . . 19 LEU N 50115 1 14 . 1 1 23 23 ASP N N 15 573.56 7.23 . . 20 ASP N 50115 1 15 . 1 1 24 24 GLY N N 15 611.09 6.93 . . 21 GLY N 50115 1 16 . 1 1 26 26 ARG N N 15 530.96 14.06 . . 23 ARG N 50115 1 17 . 1 1 27 27 TRP N N 15 523.07 10.65 . . 24 TRP N 50115 1 18 . 1 1 28 28 ARG N N 15 502.02 14.4 . . 25 ARG N 50115 1 19 . 1 1 29 29 ARG N N 15 549.4 16.28 . . 26 ARG N 50115 1 20 . 1 1 30 30 ALA N N 15 561.22 8.08 . . 27 ALA N 50115 1 21 . 1 1 31 31 GLU N N 15 644.71 5.16 . . 28 GLU N 50115 1 22 . 1 1 33 33 ALA N N 15 598.78 8.68 . . 30 ALA N 50115 1 23 . 1 1 34 34 GLN N N 15 620.97 14.01 . . 31 GLN N 50115 1 24 . 1 1 35 35 SER N N 15 590.64 10.73 . . 32 SER N 50115 1 25 . 1 1 36 36 ARG N N 15 541.04 20.03 . . 33 ARG N 50115 1 26 . 1 1 37 37 ARG N N 15 569.55 9.52 . . 34 ARG N 50115 1 27 . 1 1 39 39 GLY N N 15 575.4 11.09 . . 36 GLY N 50115 1 28 . 1 1 40 40 ARG N N 15 540.03 28.9 . . 37 ARG N 50115 1 29 . 1 1 41 41 SER N N 15 586.41 14.63 . . 38 SER N 50115 1 30 . 1 1 42 42 ARG N N 15 597.68 10.92 . . 39 ARG N 50115 1 31 . 1 1 44 44 GLY N N 15 620.06 8.92 . . 41 GLY N 50115 1 32 . 1 1 45 45 GLY N N 15 666.16 3.66 . . 42 GLY N 50115 1 33 . 1 1 46 46 ALA N N 15 672.42 6.31 . . 43 ALA N 50115 1 34 . 1 1 48 48 LEU N N 15 597.58 2.97 . . 45 LEU N 50115 1 35 . 1 1 49 49 ARG N N 15 552.92 13.8 . . 46 ARG N 50115 1 36 . 1 1 50 50 TYR N N 15 534.32 12.37 . . 47 TYR N 50115 1 37 . 1 1 52 52 ARG N N 15 526.06 26.8 . . 49 ARG N 50115 1 38 . 1 1 53 53 THR N N 15 520.8 11.61 . . 50 THR N 50115 1 39 . 1 1 54 54 GLY N N 15 552.3 12.32 . . 51 GLY N 50115 1 40 . 1 1 55 55 VAL N N 15 590.92 8.24 . . 52 VAL N 50115 1 41 . 1 1 56 56 GLY N N 15 601.41 11.79 . . 53 GLY N 50115 1 42 . 1 1 57 57 MET N N 15 573.88 14.43 . . 54 MET N 50115 1 43 . 1 1 58 58 SER N N 15 596.55 11.49 . . 55 SER N 50115 1 44 . 1 1 59 59 ARG N N 15 529.81 28.78 . . 56 ARG N 50115 1 45 . 1 1 60 60 THR N N 15 569.27 12.89 . . 57 THR N 50115 1 46 . 1 1 61 61 GLY N N 15 597.11 12.85 . . 58 GLY N 50115 1 47 . 1 1 63 63 GLY N N 15 674.38 16.65 . . 60 GLY N 50115 1 48 . 1 1 64 64 SER N N 15 658.09 20.9 . . 61 SER N 50115 1 49 . 1 1 65 65 ARG N N 15 728.12 22.17 . . 62 ARG N 50115 1 50 . 1 1 67 67 VAL N N 15 1014.49 12.68 . . 64 VAL N 50115 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50115 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name . _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method - _Heteronucl_T2_list.Temp_control_method 'Loop for compensation of heating effects.' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details ; Bruker pulse sequence used hsqct2etf3gpsi with the following delays: 5 ms, 30 ms, 62.5 ms, 125 ms, 187.5 ms, 250 ms, 312.5 ms and 375 ms. Relaxation delay between scans: 4 s ; _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 'Het. Nuc. T2 relaxation' . . . 50115 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 ALA N N 15 301.66 23.52 . . . . 0 ALA N 50115 1 2 . 1 1 4 4 MET N N 15 359.83 23.36 . . . . 1 MET N 50115 1 3 . 1 1 5 5 THR N N 15 345.49 23.01 . . . . 2 THR N 50115 1 4 . 1 1 7 7 VAL N N 15 378.31 10.88 . . . . 4 VAL N 50115 1 5 . 1 1 8 8 ARG N N 15 242.69 10.23 . . . . 5 ARG N 50115 1 6 . 1 1 12 12 THR N N 15 210.8 15.55 . . . . 9 THR N 50115 1 7 . 1 1 14 14 ASP N N 15 182.5 6.66 . . . . 11 ASP N 50115 1 8 . 1 1 16 16 LEU N N 15 222.49 6.08 . . . . 13 LEU N 50115 1 9 . 1 1 17 17 ASN N N 15 211.65 9.52 . . . . 14 ASN N 50115 1 10 . 1 1 18 18 LEU N N 15 192.69 8.78 . . . . 15 LEU N 50115 1 11 . 1 1 19 19 ARG N N 15 248.05 8.7 . . . . 16 ARG N 50115 1 12 . 1 1 20 20 GLY N N 15 260.39 12.74 . . . . 17 GLY N 50115 1 13 . 1 1 22 22 LEU N N 15 246.15 7.21 . . . . 19 LEU N 50115 1 14 . 1 1 23 23 ASP N N 15 242.83 8.16 . . . . 20 ASP N 50115 1 15 . 1 1 24 24 GLY N N 15 241.61 10.49 . . . . 21 GLY N 50115 1 16 . 1 1 26 26 ARG N N 15 196.78 9.49 . . . . 23 ARG N 50115 1 17 . 1 1 27 27 TRP N N 15 200.01 7.02 . . . . 24 TRP N 50115 1 18 . 1 1 28 28 ARG N N 15 151.52 6.13 . . . . 25 ARG N 50115 1 19 . 1 1 29 29 ARG N N 15 162.63 7.38 . . . . 26 ARG N 50115 1 20 . 1 1 30 30 ALA N N 15 169.47 6.68 . . . . 27 ALA N 50115 1 21 . 1 1 31 31 GLU N N 15 204.65 6.15 . . . . 28 GLU N 50115 1 22 . 1 1 33 33 ALA N N 15 182.63 10.15 . . . . 30 ALA N 50115 1 23 . 1 1 34 34 GLN N N 15 243.38 13.37 . . . . 31 GLN N 50115 1 24 . 1 1 35 35 SER N N 15 222.98 9.99 . . . . 32 SER N 50115 1 25 . 1 1 36 36 ARG N N 15 191.42 9.07 . . . . 33 ARG N 50115 1 26 . 1 1 37 37 ARG N N 15 194.95 9.89 . . . . 34 ARG N 50115 1 27 . 1 1 39 39 GLY N N 15 244.78 13.29 . . . . 36 GLY N 50115 1 28 . 1 1 40 40 ARG N N 15 246.72 10.4 . . . . 37 ARG N 50115 1 29 . 1 1 41 41 SER N N 15 237.95 10.29 . . . . 38 SER N 50115 1 30 . 1 1 42 42 ARG N N 15 198.12 12.18 . . . . 39 ARG N 50115 1 31 . 1 1 44 44 GLY N N 15 279.46 15.13 . . . . 41 GLY N 50115 1 32 . 1 1 45 45 GLY N N 15 267.62 14.77 . . . . 42 GLY N 50115 1 33 . 1 1 46 46 ALA N N 15 209.69 10.76 . . . . 43 ALA N 50115 1 34 . 1 1 48 48 LEU N N 15 177.09 3.9 . . . . 45 LEU N 50115 1 35 . 1 1 49 49 ARG N N 15 234.83 9.64 . . . . 46 ARG N 50115 1 36 . 1 1 50 50 TYR N N 15 223.94 10.05 . . . . 47 TYR N 50115 1 37 . 1 1 52 52 ARG N N 15 196.54 14.53 . . . . 49 ARG N 50115 1 38 . 1 1 53 53 THR N N 15 216.52 10.68 . . . . 50 THR N 50115 1 39 . 1 1 54 54 GLY N N 15 257.17 15.74 . . . . 51 GLY N 50115 1 40 . 1 1 55 55 VAL N N 15 280.06 15.55 . . . . 52 VAL N 50115 1 41 . 1 1 56 56 GLY N N 15 268.14 18.78 . . . . 53 GLY N 50115 1 42 . 1 1 57 57 MET N N 15 284.16 17.16 . . . . 54 MET N 50115 1 43 . 1 1 58 58 SER N N 15 271.42 11.99 . . . . 55 SER N 50115 1 44 . 1 1 59 59 ARG N N 15 208.05 8.42 . . . . 56 ARG N 50115 1 45 . 1 1 60 60 THR N N 15 261.14 12.89 . . . . 57 THR N 50115 1 46 . 1 1 61 61 GLY N N 15 287.12 14.08 . . . . 58 GLY N 50115 1 47 . 1 1 63 63 GLY N N 15 311.45 18.63 . . . . 60 GLY N 50115 1 48 . 1 1 64 64 SER N N 15 292.4 15.04 . . . . 61 SER N 50115 1 49 . 1 1 65 65 ARG N N 15 257.15 18.11 . . . . 62 ARG N 50115 1 50 . 1 1 67 67 VAL N N 15 426.9 20.21 . . . . 64 VAL N 50115 1 stop_ save_