data_34358 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34358 _Entry.Title ; NMR solution structure of LSR2 binding domain. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-30 _Entry.Accession_date 2019-01-30 _Entry.Last_release_date 2019-09-27 _Entry.Original_release_date 2019-09-27 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34358 stop_ 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 P. Barthe P. . . . 34358 2 M. Cohen-Gonsaud M. . . . 34358 3 G. Mukamolova G. V. . . 34358 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA BINDING PROTEIN' . 34358 'DNA organisation' . 34358 'PknB substrate' . 34358 'Transcriptional regulator' . 34358 Tuberculosis . 34358 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34358 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 53 34358 '1H chemical shifts' 301 34358 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-08-16 2019-01-30 update BMRB 'update entry citation' 34358 1 . . 2019-10-03 2019-01-30 original author 'original release' 34358 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QKP . 34358 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34358 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31562654 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Protein kinase B controls Mycobacterium tuberculosis growth via phosphorylation of the transcriptional regulator Lsr2 at threonine 112 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Microbiol.' _Citation.Journal_name_full 'Molecular microbiology' _Citation.Journal_volume 112 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1365-2958 _Citation.Journal_CSD 0353 _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 1847 _Citation.Page_last 1862 _Citation.Year 2019 _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 Kawther Alqaseer K. . . . 34358 1 2 Obolbek Turapov O. . . . 34358 1 3 Philippe Barthe P. . . . 34358 1 4 Heena Jagatia H. . . . 34358 1 5 Angelique 'De Visch' A. . . . 34358 1 6 Christian Roumestand C. . . . 34358 1 7 Malgorzata Wegrzyn M. . . . 34358 1 8 Iona Bartek I. L. . . 34358 1 9 Martin Voskuil M. I. . . 34358 1 10 Helen O'Hare H. M. . . 34358 1 11 Paul Ajuh P. . . . 34358 1 12 Andrew Bottrill A. R. . . 34358 1 13 Adam Witney A. A. . . 34358 1 14 Martin Cohen-Gonsaud M. . . . 34358 1 15 Simon Waddell S. J. . . 34358 1 16 Galina Mukamolova G. V. . . 34358 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34358 _Assembly.ID 1 _Assembly.Name 'Nucleoid-associated protein Lsr2' _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 . . . . . . 34358 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34358 _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 ; GHMSGSGRGRGAIDREQSAA IREWARRNGHNVSTRGRIPA DVIDAYHAAT ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5396.921 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 63 GLY . 34358 1 2 64 HIS . 34358 1 3 65 MET . 34358 1 4 66 SER . 34358 1 5 67 GLY . 34358 1 6 68 SER . 34358 1 7 69 GLY . 34358 1 8 70 ARG . 34358 1 9 71 GLY . 34358 1 10 72 ARG . 34358 1 11 73 GLY . 34358 1 12 74 ALA . 34358 1 13 75 ILE . 34358 1 14 76 ASP . 34358 1 15 77 ARG . 34358 1 16 78 GLU . 34358 1 17 79 GLN . 34358 1 18 80 SER . 34358 1 19 81 ALA . 34358 1 20 82 ALA . 34358 1 21 83 ILE . 34358 1 22 84 ARG . 34358 1 23 85 GLU . 34358 1 24 86 TRP . 34358 1 25 87 ALA . 34358 1 26 88 ARG . 34358 1 27 89 ARG . 34358 1 28 90 ASN . 34358 1 29 91 GLY . 34358 1 30 92 HIS . 34358 1 31 93 ASN . 34358 1 32 94 VAL . 34358 1 33 95 SER . 34358 1 34 96 THR . 34358 1 35 97 ARG . 34358 1 36 98 GLY . 34358 1 37 99 ARG . 34358 1 38 100 ILE . 34358 1 39 101 PRO . 34358 1 40 102 ALA . 34358 1 41 103 ASP . 34358 1 42 104 VAL . 34358 1 43 105 ILE . 34358 1 44 106 ASP . 34358 1 45 107 ALA . 34358 1 46 108 TYR . 34358 1 47 109 HIS . 34358 1 48 110 ALA . 34358 1 49 111 ALA . 34358 1 50 112 THR . 34358 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 34358 1 . HIS 2 2 34358 1 . MET 3 3 34358 1 . SER 4 4 34358 1 . GLY 5 5 34358 1 . SER 6 6 34358 1 . GLY 7 7 34358 1 . ARG 8 8 34358 1 . GLY 9 9 34358 1 . ARG 10 10 34358 1 . GLY 11 11 34358 1 . ALA 12 12 34358 1 . ILE 13 13 34358 1 . ASP 14 14 34358 1 . ARG 15 15 34358 1 . GLU 16 16 34358 1 . GLN 17 17 34358 1 . SER 18 18 34358 1 . ALA 19 19 34358 1 . ALA 20 20 34358 1 . ILE 21 21 34358 1 . ARG 22 22 34358 1 . GLU 23 23 34358 1 . TRP 24 24 34358 1 . ALA 25 25 34358 1 . ARG 26 26 34358 1 . ARG 27 27 34358 1 . ASN 28 28 34358 1 . GLY 29 29 34358 1 . HIS 30 30 34358 1 . ASN 31 31 34358 1 . VAL 32 32 34358 1 . SER 33 33 34358 1 . THR 34 34 34358 1 . ARG 35 35 34358 1 . GLY 36 36 34358 1 . ARG 37 37 34358 1 . ILE 38 38 34358 1 . PRO 39 39 34358 1 . ALA 40 40 34358 1 . ASP 41 41 34358 1 . VAL 42 42 34358 1 . ILE 43 43 34358 1 . ASP 44 44 34358 1 . ALA 45 45 34358 1 . TYR 46 46 34358 1 . HIS 47 47 34358 1 . ALA 48 48 34358 1 . ALA 49 49 34358 1 . THR 50 50 34358 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 34358 _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 . 83332 organism . 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . 'lsr2, Rv3597c, MTCY07H7B.25' . 34358 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 34358 _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' . . 562 Escherichia coli . . . . . . . . . . 34358 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34358 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-15N] LSR2 protein, 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 'LSR2 protein' [U-15N] . . 1 $entity_1 . . 0.5 . . mM . . . . 34358 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34358 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-15N] LSR2 protein, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'LSR2 protein' [U-15N] . . 1 $entity_1 . . 0.5 . . mM . . . . 34358 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34358 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 34358 1 pH 6.8 . pH 34358 1 pressure 1 . bar 34358 1 temperature 293 . K 34358 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34358 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34358 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34358 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34358 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34358 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34358 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34358 _Software.ID 3 _Software.Type . _Software.Name CINDY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Padilla . . 34358 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34358 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34358 _Software.ID 4 _Software.Type . _Software.Name Gifa _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Delsuc . . 34358 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34358 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34358 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34358 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34358 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'AVANCE III' . 800 . . . 34358 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 700 . . . 34358 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 34358 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34358 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34358 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34358 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34358 1 5 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34358 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 34358 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34358 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34358 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 34358 _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 1 '3D 1H-15N NOESY' . . . 34358 1 2 '3D 1H-15N TOCSY' . . . 34358 1 3 '2D 1H-1H NOESY' . . . 34358 1 4 '2D 1H-1H TOCSY' . . . 34358 1 5 '2D DQF-COSY' . . . 34358 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET HA H 1 4.507 0.000 . . . . . . A 65 MET HA . 34358 1 2 . 1 . 1 3 3 MET HB2 H 1 1.970 0.000 . . . . . . A 65 MET HB2 . 34358 1 3 . 1 . 1 3 3 MET HB3 H 1 2.071 0.000 . . . . . . A 65 MET HB3 . 34358 1 4 . 1 . 1 3 3 MET HG2 H 1 2.425 0.000 . . . . . . A 65 MET HG2 . 34358 1 5 . 1 . 1 3 3 MET HG3 H 1 2.518 0.000 . . . . . . A 65 MET HG3 . 34358 1 6 . 1 . 1 4 4 SER H H 1 8.475 0.000 . . . . . . A 66 SER H . 34358 1 7 . 1 . 1 4 4 SER HA H 1 4.441 0.000 . . . . . . A 66 SER HA . 34358 1 8 . 1 . 1 4 4 SER HB2 H 1 3.863 0.000 . . . . . . A 66 SER HB2 . 34358 1 9 . 1 . 1 4 4 SER HB3 H 1 3.891 0.000 . . . . . . A 66 SER HB3 . 34358 1 10 . 1 . 1 4 4 SER N N 15 117.740 0.000 . . . . . . A 66 SER N . 34358 1 11 . 1 . 1 5 5 GLY H H 1 8.589 0.000 . . . . . . A 67 GLY H . 34358 1 12 . 1 . 1 5 5 GLY HA2 H 1 4.030 0.000 . . . . . . A 67 GLY HA2 . 34358 1 13 . 1 . 1 5 5 GLY HA3 H 1 3.992 0.000 . . . . . . A 67 GLY HA3 . 34358 1 14 . 1 . 1 5 5 GLY N N 15 111.410 0.000 . . . . . . A 67 GLY N . 34358 1 15 . 1 . 1 6 6 SER H H 1 8.368 0.000 . . . . . . A 68 SER H . 34358 1 16 . 1 . 1 6 6 SER HA H 1 4.439 0.000 . . . . . . A 68 SER HA . 34358 1 17 . 1 . 1 6 6 SER HB2 H 1 3.870 0.000 . . . . . . A 68 SER HB2 . 34358 1 18 . 1 . 1 6 6 SER HB3 H 1 3.903 0.000 . . . . . . A 68 SER HB3 . 34358 1 19 . 1 . 1 6 6 SER N N 15 115.850 0.000 . . . . . . A 68 SER N . 34358 1 20 . 1 . 1 7 7 GLY H H 1 8.588 0.000 . . . . . . A 69 GLY H . 34358 1 21 . 1 . 1 7 7 GLY HA2 H 1 4.014 0.000 . . . . . . A 69 GLY HA2 . 34358 1 22 . 1 . 1 7 7 GLY HA3 H 1 3.973 0.000 . . . . . . A 69 GLY HA3 . 34358 1 23 . 1 . 1 7 7 GLY N N 15 111.160 0.000 . . . . . . A 69 GLY N . 34358 1 24 . 1 . 1 8 8 ARG H H 1 8.260 0.000 . . . . . . A 70 ARG H . 34358 1 25 . 1 . 1 8 8 ARG HA H 1 4.317 0.000 . . . . . . A 70 ARG HA . 34358 1 26 . 1 . 1 8 8 ARG HB2 H 1 1.757 0.000 . . . . . . A 70 ARG HB2 . 34358 1 27 . 1 . 1 8 8 ARG HB3 H 1 1.863 0.000 . . . . . . A 70 ARG HB3 . 34358 1 28 . 1 . 1 8 8 ARG HG2 H 1 1.599 0.000 . . . . . . A 70 ARG HG2 . 34358 1 29 . 1 . 1 8 8 ARG HG3 H 1 1.721 0.000 . . . . . . A 70 ARG HG3 . 34358 1 30 . 1 . 1 8 8 ARG HD2 H 1 3.145 0.000 . . . . . . A 70 ARG HD2 . 34358 1 31 . 1 . 1 8 8 ARG HD3 H 1 3.170 0.000 . . . . . . A 70 ARG HD3 . 34358 1 32 . 1 . 1 8 8 ARG N N 15 120.570 0.000 . . . . . . A 70 ARG N . 34358 1 33 . 1 . 1 9 9 GLY H H 1 8.554 0.000 . . . . . . A 71 GLY H . 34358 1 34 . 1 . 1 9 9 GLY HA2 H 1 3.974 0.000 . . . . . . A 71 GLY HA2 . 34358 1 35 . 1 . 1 9 9 GLY HA3 H 1 3.939 0.000 . . . . . . A 71 GLY HA3 . 34358 1 36 . 1 . 1 9 9 GLY N N 15 110.120 0.000 . . . . . . A 71 GLY N . 34358 1 37 . 1 . 1 10 10 ARG H H 1 8.340 0.000 . . . . . . A 72 ARG H . 34358 1 38 . 1 . 1 10 10 ARG HA H 1 4.309 0.000 . . . . . . A 72 ARG HA . 34358 1 39 . 1 . 1 10 10 ARG HB2 H 1 1.764 0.000 . . . . . . A 72 ARG HB2 . 34358 1 40 . 1 . 1 10 10 ARG HB3 H 1 1.873 0.000 . . . . . . A 72 ARG HB3 . 34358 1 41 . 1 . 1 10 10 ARG HG2 H 1 1.609 0.000 . . . . . . A 72 ARG HG2 . 34358 1 42 . 1 . 1 10 10 ARG HG3 H 1 1.734 0.000 . . . . . . A 72 ARG HG3 . 34358 1 43 . 1 . 1 10 10 ARG HD2 H 1 3.142 0.000 . . . . . . A 72 ARG HD2 . 34358 1 44 . 1 . 1 10 10 ARG HD3 H 1 3.160 0.000 . . . . . . A 72 ARG HD3 . 34358 1 45 . 1 . 1 10 10 ARG N N 15 120.740 0.000 . . . . . . A 72 ARG N . 34358 1 46 . 1 . 1 11 11 GLY H H 1 8.539 0.000 . . . . . . A 73 GLY H . 34358 1 47 . 1 . 1 11 11 GLY HA2 H 1 3.972 0.000 . . . . . . A 73 GLY HA2 . 34358 1 48 . 1 . 1 11 11 GLY HA3 H 1 3.929 0.000 . . . . . . A 73 GLY HA3 . 34358 1 49 . 1 . 1 11 11 GLY N N 15 109.960 0.000 . . . . . . A 73 GLY N . 34358 1 50 . 1 . 1 12 12 ALA H H 1 8.169 0.000 . . . . . . A 74 ALA H . 34358 1 51 . 1 . 1 12 12 ALA HA H 1 4.320 0.000 . . . . . . A 74 ALA HA . 34358 1 52 . 1 . 1 12 12 ALA HB1 H 1 1.370 0.000 . . . . . . A 74 ALA HB1 . 34358 1 53 . 1 . 1 12 12 ALA HB2 H 1 1.370 0.000 . . . . . . A 74 ALA HB2 . 34358 1 54 . 1 . 1 12 12 ALA HB3 H 1 1.370 0.000 . . . . . . A 74 ALA HB3 . 34358 1 55 . 1 . 1 12 12 ALA N N 15 124.050 0.000 . . . . . . A 74 ALA N . 34358 1 56 . 1 . 1 13 13 ILE H H 1 8.144 0.000 . . . . . . A 75 ILE H . 34358 1 57 . 1 . 1 13 13 ILE HA H 1 4.171 0.000 . . . . . . A 75 ILE HA . 34358 1 58 . 1 . 1 13 13 ILE HB H 1 1.863 0.000 . . . . . . A 75 ILE HB . 34358 1 59 . 1 . 1 13 13 ILE HG12 H 1 1.487 0.000 . . . . . . A 75 ILE HG12 . 34358 1 60 . 1 . 1 13 13 ILE HG13 H 1 1.198 0.000 . . . . . . A 75 ILE HG13 . 34358 1 61 . 1 . 1 13 13 ILE HG21 H 1 0.884 0.000 . . . . . . A 75 ILE HG21 . 34358 1 62 . 1 . 1 13 13 ILE HG22 H 1 0.884 0.000 . . . . . . A 75 ILE HG22 . 34358 1 63 . 1 . 1 13 13 ILE HG23 H 1 0.884 0.000 . . . . . . A 75 ILE HG23 . 34358 1 64 . 1 . 1 13 13 ILE HD11 H 1 0.825 0.000 . . . . . . A 75 ILE HD11 . 34358 1 65 . 1 . 1 13 13 ILE HD12 H 1 0.825 0.000 . . . . . . A 75 ILE HD12 . 34358 1 66 . 1 . 1 13 13 ILE HD13 H 1 0.825 0.000 . . . . . . A 75 ILE HD13 . 34358 1 67 . 1 . 1 13 13 ILE N N 15 119.800 0.000 . . . . . . A 75 ILE N . 34358 1 68 . 1 . 1 14 14 ASP H H 1 8.312 0.000 . . . . . . A 76 ASP H . 34358 1 69 . 1 . 1 14 14 ASP HA H 1 4.627 0.000 . . . . . . A 76 ASP HA . 34358 1 70 . 1 . 1 14 14 ASP HB2 H 1 2.736 0.000 . . . . . . A 76 ASP HB2 . 34358 1 71 . 1 . 1 14 14 ASP HB3 H 1 2.877 0.000 . . . . . . A 76 ASP HB3 . 34358 1 72 . 1 . 1 14 14 ASP N N 15 124.480 0.000 . . . . . . A 76 ASP N . 34358 1 73 . 1 . 1 15 15 ARG H H 1 8.456 0.000 . . . . . . A 77 ARG H . 34358 1 74 . 1 . 1 15 15 ARG HA H 1 4.160 0.000 . . . . . . A 77 ARG HA . 34358 1 75 . 1 . 1 15 15 ARG HB2 H 1 1.876 0.000 . . . . . . A 77 ARG HB2 . 34358 1 76 . 1 . 1 15 15 ARG HB3 H 1 1.923 0.000 . . . . . . A 77 ARG HB3 . 34358 1 77 . 1 . 1 15 15 ARG HG2 H 1 1.664 0.000 . . . . . . A 77 ARG HG2 . 34358 1 78 . 1 . 1 15 15 ARG HG3 H 1 1.749 0.000 . . . . . . A 77 ARG HG3 . 34358 1 79 . 1 . 1 15 15 ARG HD2 H 1 3.201 0.000 . . . . . . A 77 ARG HD2 . 34358 1 80 . 1 . 1 15 15 ARG HD3 H 1 3.226 0.000 . . . . . . A 77 ARG HD3 . 34358 1 81 . 1 . 1 15 15 ARG N N 15 121.170 0.000 . . . . . . A 77 ARG N . 34358 1 82 . 1 . 1 16 16 GLU H H 1 8.434 0.000 . . . . . . A 78 GLU H . 34358 1 83 . 1 . 1 16 16 GLU HA H 1 4.200 0.000 . . . . . . A 78 GLU HA . 34358 1 84 . 1 . 1 16 16 GLU HB2 H 1 2.099 0.000 . . . . . . A 78 GLU HB2 . 34358 1 85 . 1 . 1 16 16 GLU HB3 H 1 2.137 0.000 . . . . . . A 78 GLU HB3 . 34358 1 86 . 1 . 1 16 16 GLU HG2 H 1 2.312 0.000 . . . . . . A 78 GLU HG2 . 34358 1 87 . 1 . 1 16 16 GLU HG3 H 1 2.350 0.000 . . . . . . A 78 GLU HG3 . 34358 1 88 . 1 . 1 16 16 GLU N N 15 121.030 0.000 . . . . . . A 78 GLU N . 34358 1 89 . 1 . 1 17 17 GLN H H 1 8.556 0.000 . . . . . . A 79 GLN H . 34358 1 90 . 1 . 1 17 17 GLN HA H 1 4.257 0.000 . . . . . . A 79 GLN HA . 34358 1 91 . 1 . 1 17 17 GLN HB2 H 1 2.099 0.000 . . . . . . A 79 GLN HB2 . 34358 1 92 . 1 . 1 17 17 GLN HB3 H 1 2.140 0.000 . . . . . . A 79 GLN HB3 . 34358 1 93 . 1 . 1 17 17 GLN HG2 H 1 2.357 0.000 . . . . . . A 79 GLN HG2 . 34358 1 94 . 1 . 1 17 17 GLN HG3 H 1 2.490 0.000 . . . . . . A 79 GLN HG3 . 34358 1 95 . 1 . 1 17 17 GLN HE21 H 1 7.595 0.000 . . . . . . A 79 GLN HE21 . 34358 1 96 . 1 . 1 17 17 GLN HE22 H 1 6.978 0.000 . . . . . . A 79 GLN HE22 . 34358 1 97 . 1 . 1 17 17 GLN N N 15 121.170 0.000 . . . . . . A 79 GLN N . 34358 1 98 . 1 . 1 17 17 GLN NE2 N 15 112.170 0.000 . . . . . . A 79 GLN NE2 . 34358 1 99 . 1 . 1 18 18 SER H H 1 8.354 0.000 . . . . . . A 80 SER H . 34358 1 100 . 1 . 1 18 18 SER HA H 1 3.983 0.000 . . . . . . A 80 SER HA . 34358 1 101 . 1 . 1 18 18 SER HB2 H 1 3.861 0.000 . . . . . . A 80 SER HB2 . 34358 1 102 . 1 . 1 18 18 SER HB3 H 1 3.889 0.000 . . . . . . A 80 SER HB3 . 34358 1 103 . 1 . 1 18 18 SER N N 15 115.200 0.000 . . . . . . A 80 SER N . 34358 1 104 . 1 . 1 19 19 ALA H H 1 8.019 0.000 . . . . . . A 81 ALA H . 34358 1 105 . 1 . 1 19 19 ALA HA H 1 4.126 0.000 . . . . . . A 81 ALA HA . 34358 1 106 . 1 . 1 19 19 ALA HB1 H 1 1.523 0.000 . . . . . . A 81 ALA HB1 . 34358 1 107 . 1 . 1 19 19 ALA HB2 H 1 1.523 0.000 . . . . . . A 81 ALA HB2 . 34358 1 108 . 1 . 1 19 19 ALA HB3 H 1 1.523 0.000 . . . . . . A 81 ALA HB3 . 34358 1 109 . 1 . 1 19 19 ALA N N 15 123.710 0.000 . . . . . . A 81 ALA N . 34358 1 110 . 1 . 1 20 20 ALA H H 1 7.872 0.000 . . . . . . A 82 ALA H . 34358 1 111 . 1 . 1 20 20 ALA HA H 1 4.229 0.000 . . . . . . A 82 ALA HA . 34358 1 112 . 1 . 1 20 20 ALA HB1 H 1 1.548 0.000 . . . . . . A 82 ALA HB1 . 34358 1 113 . 1 . 1 20 20 ALA HB2 H 1 1.548 0.000 . . . . . . A 82 ALA HB2 . 34358 1 114 . 1 . 1 20 20 ALA HB3 H 1 1.548 0.000 . . . . . . A 82 ALA HB3 . 34358 1 115 . 1 . 1 20 20 ALA N N 15 121.690 0.000 . . . . . . A 82 ALA N . 34358 1 116 . 1 . 1 21 21 ILE H H 1 8.117 0.000 . . . . . . A 83 ILE H . 34358 1 117 . 1 . 1 21 21 ILE HA H 1 3.239 0.000 . . . . . . A 83 ILE HA . 34358 1 118 . 1 . 1 21 21 ILE HB H 1 1.546 0.000 . . . . . . A 83 ILE HB . 34358 1 119 . 1 . 1 21 21 ILE HG12 H 1 1.135 0.000 . . . . . . A 83 ILE HG12 . 34358 1 120 . 1 . 1 21 21 ILE HG13 H 1 -0.820 0.000 . . . . . . A 83 ILE HG13 . 34358 1 121 . 1 . 1 21 21 ILE HG21 H 1 0.578 0.000 . . . . . . A 83 ILE HG21 . 34358 1 122 . 1 . 1 21 21 ILE HG22 H 1 0.578 0.000 . . . . . . A 83 ILE HG22 . 34358 1 123 . 1 . 1 21 21 ILE HG23 H 1 0.578 0.000 . . . . . . A 83 ILE HG23 . 34358 1 124 . 1 . 1 21 21 ILE HD11 H 1 0.491 0.000 . . . . . . A 83 ILE HD11 . 34358 1 125 . 1 . 1 21 21 ILE HD12 H 1 0.491 0.000 . . . . . . A 83 ILE HD12 . 34358 1 126 . 1 . 1 21 21 ILE HD13 H 1 0.491 0.000 . . . . . . A 83 ILE HD13 . 34358 1 127 . 1 . 1 21 21 ILE N N 15 120.360 0.000 . . . . . . A 83 ILE N . 34358 1 128 . 1 . 1 22 22 ARG H H 1 8.239 0.000 . . . . . . A 84 ARG H . 34358 1 129 . 1 . 1 22 22 ARG HA H 1 3.815 0.000 . . . . . . A 84 ARG HA . 34358 1 130 . 1 . 1 22 22 ARG HB2 H 1 1.829 0.000 . . . . . . A 84 ARG HB2 . 34358 1 131 . 1 . 1 22 22 ARG HB3 H 1 1.898 0.000 . . . . . . A 84 ARG HB3 . 34358 1 132 . 1 . 1 22 22 ARG HG2 H 1 1.406 0.000 . . . . . . A 84 ARG HG2 . 34358 1 133 . 1 . 1 22 22 ARG HG3 H 1 1.435 0.000 . . . . . . A 84 ARG HG3 . 34358 1 134 . 1 . 1 22 22 ARG HD2 H 1 3.143 0.000 . . . . . . A 84 ARG HD2 . 34358 1 135 . 1 . 1 22 22 ARG HD3 H 1 3.327 0.000 . . . . . . A 84 ARG HD3 . 34358 1 136 . 1 . 1 22 22 ARG HE H 1 7.287 0.000 . . . . . . A 84 ARG HE . 34358 1 137 . 1 . 1 22 22 ARG N N 15 119.930 0.000 . . . . . . A 84 ARG N . 34358 1 138 . 1 . 1 22 22 ARG NE N 15 84.510 0.000 . . . . . . A 84 ARG NE . 34358 1 139 . 1 . 1 23 23 GLU H H 1 8.054 0.000 . . . . . . A 85 GLU H . 34358 1 140 . 1 . 1 23 23 GLU HA H 1 4.186 0.000 . . . . . . A 85 GLU HA . 34358 1 141 . 1 . 1 23 23 GLU HB2 H 1 2.117 0.000 . . . . . . A 85 GLU HB2 . 34358 1 142 . 1 . 1 23 23 GLU HB3 H 1 2.158 0.000 . . . . . . A 85 GLU HB3 . 34358 1 143 . 1 . 1 23 23 GLU HG2 H 1 2.369 0.000 . . . . . . A 85 GLU HG2 . 34358 1 144 . 1 . 1 23 23 GLU HG3 H 1 2.411 0.000 . . . . . . A 85 GLU HG3 . 34358 1 145 . 1 . 1 23 23 GLU N N 15 119.450 0.000 . . . . . . A 85 GLU N . 34358 1 146 . 1 . 1 24 24 TRP H H 1 8.155 0.000 . . . . . . A 86 TRP H . 34358 1 147 . 1 . 1 24 24 TRP HA H 1 4.059 0.000 . . . . . . A 86 TRP HA . 34358 1 148 . 1 . 1 24 24 TRP HB2 H 1 3.557 0.000 . . . . . . A 86 TRP HB2 . 34358 1 149 . 1 . 1 24 24 TRP HB3 H 1 3.677 0.000 . . . . . . A 86 TRP HB3 . 34358 1 150 . 1 . 1 24 24 TRP HD1 H 1 7.400 0.000 . . . . . . A 86 TRP HD1 . 34358 1 151 . 1 . 1 24 24 TRP HE1 H 1 10.230 0.000 . . . . . . A 86 TRP HE1 . 34358 1 152 . 1 . 1 24 24 TRP HE3 H 1 7.458 0.000 . . . . . . A 86 TRP HE3 . 34358 1 153 . 1 . 1 24 24 TRP HZ2 H 1 7.350 0.000 . . . . . . A 86 TRP HZ2 . 34358 1 154 . 1 . 1 24 24 TRP HZ3 H 1 6.793 0.000 . . . . . . A 86 TRP HZ3 . 34358 1 155 . 1 . 1 24 24 TRP HH2 H 1 7.040 0.000 . . . . . . A 86 TRP HH2 . 34358 1 156 . 1 . 1 24 24 TRP N N 15 120.960 0.000 . . . . . . A 86 TRP N . 34358 1 157 . 1 . 1 24 24 TRP NE1 N 15 131.370 0.000 . . . . . . A 86 TRP NE1 . 34358 1 158 . 1 . 1 25 25 ALA H H 1 9.383 0.000 . . . . . . A 87 ALA H . 34358 1 159 . 1 . 1 25 25 ALA HA H 1 3.589 0.000 . . . . . . A 87 ALA HA . 34358 1 160 . 1 . 1 25 25 ALA HB1 H 1 1.583 0.000 . . . . . . A 87 ALA HB1 . 34358 1 161 . 1 . 1 25 25 ALA HB2 H 1 1.583 0.000 . . . . . . A 87 ALA HB2 . 34358 1 162 . 1 . 1 25 25 ALA HB3 H 1 1.583 0.000 . . . . . . A 87 ALA HB3 . 34358 1 163 . 1 . 1 25 25 ALA N N 15 123.150 0.000 . . . . . . A 87 ALA N . 34358 1 164 . 1 . 1 26 26 ARG H H 1 7.935 0.000 . . . . . . A 88 ARG H . 34358 1 165 . 1 . 1 26 26 ARG HA H 1 4.155 0.000 . . . . . . A 88 ARG HA . 34358 1 166 . 1 . 1 26 26 ARG HB2 H 1 1.945 0.000 . . . . . . A 88 ARG HB2 . 34358 1 167 . 1 . 1 26 26 ARG HB3 H 1 1.985 0.000 . . . . . . A 88 ARG HB3 . 34358 1 168 . 1 . 1 26 26 ARG HG2 H 1 1.722 0.000 . . . . . . A 88 ARG HG2 . 34358 1 169 . 1 . 1 26 26 ARG HG3 H 1 1.800 0.000 . . . . . . A 88 ARG HG3 . 34358 1 170 . 1 . 1 26 26 ARG HD2 H 1 3.217 0.000 . . . . . . A 88 ARG HD2 . 34358 1 171 . 1 . 1 26 26 ARG HD3 H 1 3.241 0.000 . . . . . . A 88 ARG HD3 . 34358 1 172 . 1 . 1 26 26 ARG HE H 1 7.442 0.000 . . . . . . A 88 ARG HE . 34358 1 173 . 1 . 1 26 26 ARG N N 15 117.520 0.000 . . . . . . A 88 ARG N . 34358 1 174 . 1 . 1 26 26 ARG NE N 15 84.100 0.000 . . . . . . A 88 ARG NE . 34358 1 175 . 1 . 1 27 27 ARG H H 1 7.687 0.000 . . . . . . A 89 ARG H . 34358 1 176 . 1 . 1 27 27 ARG HA H 1 4.169 0.000 . . . . . . A 89 ARG HA . 34358 1 177 . 1 . 1 27 27 ARG HB2 H 1 1.753 0.000 . . . . . . A 89 ARG HB2 . 34358 1 178 . 1 . 1 27 27 ARG HB3 H 1 1.800 0.000 . . . . . . A 89 ARG HB3 . 34358 1 179 . 1 . 1 27 27 ARG HG2 H 1 1.602 0.000 . . . . . . A 89 ARG HG2 . 34358 1 180 . 1 . 1 27 27 ARG HG3 H 1 1.640 0.000 . . . . . . A 89 ARG HG3 . 34358 1 181 . 1 . 1 27 27 ARG HD2 H 1 3.182 0.000 . . . . . . A 89 ARG HD2 . 34358 1 182 . 1 . 1 27 27 ARG HD3 H 1 3.220 0.000 . . . . . . A 89 ARG HD3 . 34358 1 183 . 1 . 1 27 27 ARG HE H 1 7.617 0.000 . . . . . . A 89 ARG HE . 34358 1 184 . 1 . 1 27 27 ARG N N 15 118.290 0.000 . . . . . . A 89 ARG N . 34358 1 185 . 1 . 1 27 27 ARG NE N 15 84.290 0.000 . . . . . . A 89 ARG NE . 34358 1 186 . 1 . 1 28 28 ASN H H 1 7.366 0.000 . . . . . . A 90 ASN H . 34358 1 187 . 1 . 1 28 28 ASN HA H 1 4.553 0.000 . . . . . . A 90 ASN HA . 34358 1 188 . 1 . 1 28 28 ASN HB2 H 1 1.284 0.000 . . . . . . A 90 ASN HB2 . 34358 1 189 . 1 . 1 28 28 ASN HB3 H 1 2.377 0.000 . . . . . . A 90 ASN HB3 . 34358 1 190 . 1 . 1 28 28 ASN HD21 H 1 6.563 0.000 . . . . . . A 90 ASN HD21 . 34358 1 191 . 1 . 1 28 28 ASN HD22 H 1 6.543 0.000 . . . . . . A 90 ASN HD22 . 34358 1 192 . 1 . 1 28 28 ASN N N 15 116.100 0.000 . . . . . . A 90 ASN N . 34358 1 193 . 1 . 1 28 28 ASN ND2 N 15 115.720 0.000 . . . . . . A 90 ASN ND2 . 34358 1 194 . 1 . 1 29 29 GLY H H 1 7.542 0.000 . . . . . . A 91 GLY H . 34358 1 195 . 1 . 1 29 29 GLY HA2 H 1 3.814 0.000 . . . . . . A 91 GLY HA2 . 34358 1 196 . 1 . 1 29 29 GLY HA3 H 1 3.666 0.000 . . . . . . A 91 GLY HA3 . 34358 1 197 . 1 . 1 29 29 GLY N N 15 106.050 0.000 . . . . . . A 91 GLY N . 34358 1 198 . 1 . 1 30 30 HIS H H 1 8.008 0.000 . . . . . . A 92 HIS H . 34358 1 199 . 1 . 1 30 30 HIS HA H 1 4.603 0.000 . . . . . . A 92 HIS HA . 34358 1 200 . 1 . 1 30 30 HIS HB2 H 1 2.728 0.000 . . . . . . A 92 HIS HB2 . 34358 1 201 . 1 . 1 30 30 HIS HB3 H 1 2.864 0.000 . . . . . . A 92 HIS HB3 . 34358 1 202 . 1 . 1 30 30 HIS HD2 H 1 6.436 0.000 . . . . . . A 92 HIS HD2 . 34358 1 203 . 1 . 1 30 30 HIS HE1 H 1 7.770 0.000 . . . . . . A 92 HIS HE1 . 34358 1 204 . 1 . 1 30 30 HIS N N 15 119.110 0.000 . . . . . . A 92 HIS N . 34358 1 205 . 1 . 1 31 31 ASN H H 1 8.970 0.000 . . . . . . A 93 ASN H . 34358 1 206 . 1 . 1 31 31 ASN HA H 1 4.706 0.000 . . . . . . A 93 ASN HA . 34358 1 207 . 1 . 1 31 31 ASN HB2 H 1 2.714 0.000 . . . . . . A 93 ASN HB2 . 34358 1 208 . 1 . 1 31 31 ASN HB3 H 1 2.829 0.000 . . . . . . A 93 ASN HB3 . 34358 1 209 . 1 . 1 31 31 ASN HD21 H 1 7.637 0.000 . . . . . . A 93 ASN HD21 . 34358 1 210 . 1 . 1 31 31 ASN HD22 H 1 6.900 0.000 . . . . . . A 93 ASN HD22 . 34358 1 211 . 1 . 1 31 31 ASN N N 15 122.780 0.000 . . . . . . A 93 ASN N . 34358 1 212 . 1 . 1 31 31 ASN ND2 N 15 112.900 0.000 . . . . . . A 93 ASN ND2 . 34358 1 213 . 1 . 1 32 32 VAL H H 1 8.103 0.000 . . . . . . A 94 VAL H . 34358 1 214 . 1 . 1 32 32 VAL HA H 1 4.367 0.000 . . . . . . A 94 VAL HA . 34358 1 215 . 1 . 1 32 32 VAL HB H 1 2.133 0.000 . . . . . . A 94 VAL HB . 34358 1 216 . 1 . 1 32 32 VAL HG11 H 1 1.012 0.000 . . . . . . A 94 VAL HG11 . 34358 1 217 . 1 . 1 32 32 VAL HG12 H 1 1.012 0.000 . . . . . . A 94 VAL HG12 . 34358 1 218 . 1 . 1 32 32 VAL HG13 H 1 1.012 0.000 . . . . . . A 94 VAL HG13 . 34358 1 219 . 1 . 1 32 32 VAL HG21 H 1 0.949 0.000 . . . . . . A 94 VAL HG21 . 34358 1 220 . 1 . 1 32 32 VAL HG22 H 1 0.949 0.000 . . . . . . A 94 VAL HG22 . 34358 1 221 . 1 . 1 32 32 VAL HG23 H 1 0.949 0.000 . . . . . . A 94 VAL HG23 . 34358 1 222 . 1 . 1 32 32 VAL N N 15 121.860 0.000 . . . . . . A 94 VAL N . 34358 1 223 . 1 . 1 33 33 SER H H 1 8.766 0.000 . . . . . . A 95 SER H . 34358 1 224 . 1 . 1 33 33 SER HA H 1 4.566 0.000 . . . . . . A 95 SER HA . 34358 1 225 . 1 . 1 33 33 SER HB2 H 1 3.945 0.000 . . . . . . A 95 SER HB2 . 34358 1 226 . 1 . 1 33 33 SER HB3 H 1 4.120 0.000 . . . . . . A 95 SER HB3 . 34358 1 227 . 1 . 1 33 33 SER N N 15 121.300 0.000 . . . . . . A 95 SER N . 34358 1 228 . 1 . 1 34 34 THR H H 1 8.634 0.000 . . . . . . A 96 THR H . 34358 1 229 . 1 . 1 34 34 THR HA H 1 4.068 0.000 . . . . . . A 96 THR HA . 34358 1 230 . 1 . 1 34 34 THR HB H 1 4.263 0.000 . . . . . . A 96 THR HB . 34358 1 231 . 1 . 1 34 34 THR HG21 H 1 1.275 0.000 . . . . . . A 96 THR HG21 . 34358 1 232 . 1 . 1 34 34 THR HG22 H 1 1.275 0.000 . . . . . . A 96 THR HG22 . 34358 1 233 . 1 . 1 34 34 THR HG23 H 1 1.275 0.000 . . . . . . A 96 THR HG23 . 34358 1 234 . 1 . 1 34 34 THR N N 15 116.730 0.000 . . . . . . A 96 THR N . 34358 1 235 . 1 . 1 35 35 ARG H H 1 8.134 0.000 . . . . . . A 97 ARG H . 34358 1 236 . 1 . 1 35 35 ARG HA H 1 4.462 0.000 . . . . . . A 97 ARG HA . 34358 1 237 . 1 . 1 35 35 ARG HB2 H 1 1.697 0.000 . . . . . . A 97 ARG HB2 . 34358 1 238 . 1 . 1 35 35 ARG HB3 H 1 1.884 0.000 . . . . . . A 97 ARG HB3 . 34358 1 239 . 1 . 1 35 35 ARG HG2 H 1 1.561 0.000 . . . . . . A 97 ARG HG2 . 34358 1 240 . 1 . 1 35 35 ARG HG3 H 1 1.595 0.000 . . . . . . A 97 ARG HG3 . 34358 1 241 . 1 . 1 35 35 ARG HD2 H 1 3.151 0.000 . . . . . . A 97 ARG HD2 . 34358 1 242 . 1 . 1 35 35 ARG HD3 H 1 3.179 0.000 . . . . . . A 97 ARG HD3 . 34358 1 243 . 1 . 1 35 35 ARG N N 15 118.940 0.000 . . . . . . A 97 ARG N . 34358 1 244 . 1 . 1 36 36 GLY H H 1 8.214 0.000 . . . . . . A 98 GLY H . 34358 1 245 . 1 . 1 36 36 GLY HA2 H 1 4.023 0.000 . . . . . . A 98 GLY HA2 . 34358 1 246 . 1 . 1 36 36 GLY HA3 H 1 3.987 0.000 . . . . . . A 98 GLY HA3 . 34358 1 247 . 1 . 1 36 36 GLY N N 15 109.050 0.000 . . . . . . A 98 GLY N . 34358 1 248 . 1 . 1 37 37 ARG H H 1 8.392 0.000 . . . . . . A 99 ARG H . 34358 1 249 . 1 . 1 37 37 ARG HA H 1 4.239 0.000 . . . . . . A 99 ARG HA . 34358 1 250 . 1 . 1 37 37 ARG HB2 H 1 1.706 0.000 . . . . . . A 99 ARG HB2 . 34358 1 251 . 1 . 1 37 37 ARG HB3 H 1 1.747 0.000 . . . . . . A 99 ARG HB3 . 34358 1 252 . 1 . 1 37 37 ARG HG2 H 1 1.555 0.000 . . . . . . A 99 ARG HG2 . 34358 1 253 . 1 . 1 37 37 ARG HG3 H 1 1.596 0.000 . . . . . . A 99 ARG HG3 . 34358 1 254 . 1 . 1 37 37 ARG HD2 H 1 3.154 0.000 . . . . . . A 99 ARG HD2 . 34358 1 255 . 1 . 1 37 37 ARG HD3 H 1 3.179 0.000 . . . . . . A 99 ARG HD3 . 34358 1 256 . 1 . 1 37 37 ARG N N 15 120.490 0.000 . . . . . . A 99 ARG N . 34358 1 257 . 1 . 1 38 38 ILE H H 1 8.849 0.000 . . . . . . A 100 ILE H . 34358 1 258 . 1 . 1 38 38 ILE HA H 1 4.192 0.000 . . . . . . A 100 ILE HA . 34358 1 259 . 1 . 1 38 38 ILE HB H 1 1.713 0.000 . . . . . . A 100 ILE HB . 34358 1 260 . 1 . 1 38 38 ILE HG12 H 1 1.767 0.000 . . . . . . A 100 ILE HG12 . 34358 1 261 . 1 . 1 38 38 ILE HG13 H 1 1.592 0.000 . . . . . . A 100 ILE HG13 . 34358 1 262 . 1 . 1 38 38 ILE HG21 H 1 0.924 0.000 . . . . . . A 100 ILE HG21 . 34358 1 263 . 1 . 1 38 38 ILE HG22 H 1 0.924 0.000 . . . . . . A 100 ILE HG22 . 34358 1 264 . 1 . 1 38 38 ILE HG23 H 1 0.924 0.000 . . . . . . A 100 ILE HG23 . 34358 1 265 . 1 . 1 38 38 ILE HD11 H 1 0.817 0.000 . . . . . . A 100 ILE HD11 . 34358 1 266 . 1 . 1 38 38 ILE HD12 H 1 0.817 0.000 . . . . . . A 100 ILE HD12 . 34358 1 267 . 1 . 1 38 38 ILE HD13 H 1 0.817 0.000 . . . . . . A 100 ILE HD13 . 34358 1 268 . 1 . 1 38 38 ILE N N 15 127.920 0.000 . . . . . . A 100 ILE N . 34358 1 269 . 1 . 1 39 39 PRO HA H 1 4.409 0.000 . . . . . . A 101 PRO HA . 34358 1 270 . 1 . 1 39 39 PRO HB2 H 1 2.078 0.000 . . . . . . A 101 PRO HB2 . 34358 1 271 . 1 . 1 39 39 PRO HB3 H 1 2.537 0.000 . . . . . . A 101 PRO HB3 . 34358 1 272 . 1 . 1 39 39 PRO HG2 H 1 2.109 0.000 . . . . . . A 101 PRO HG2 . 34358 1 273 . 1 . 1 39 39 PRO HG3 H 1 2.250 0.000 . . . . . . A 101 PRO HG3 . 34358 1 274 . 1 . 1 39 39 PRO HD2 H 1 3.419 0.000 . . . . . . A 101 PRO HD2 . 34358 1 275 . 1 . 1 39 39 PRO HD3 H 1 4.217 0.000 . . . . . . A 101 PRO HD3 . 34358 1 276 . 1 . 1 40 40 ALA H H 1 8.818 0.000 . . . . . . A 102 ALA H . 34358 1 277 . 1 . 1 40 40 ALA HA H 1 3.953 0.000 . . . . . . A 102 ALA HA . 34358 1 278 . 1 . 1 40 40 ALA HB1 H 1 1.494 0.000 . . . . . . A 102 ALA HB1 . 34358 1 279 . 1 . 1 40 40 ALA HB2 H 1 1.494 0.000 . . . . . . A 102 ALA HB2 . 34358 1 280 . 1 . 1 40 40 ALA HB3 H 1 1.494 0.000 . . . . . . A 102 ALA HB3 . 34358 1 281 . 1 . 1 40 40 ALA N N 15 126.200 0.000 . . . . . . A 102 ALA N . 34358 1 282 . 1 . 1 41 41 ASP H H 1 8.811 0.000 . . . . . . A 103 ASP H . 34358 1 283 . 1 . 1 41 41 ASP HA H 1 4.400 0.000 . . . . . . A 103 ASP HA . 34358 1 284 . 1 . 1 41 41 ASP HB2 H 1 2.636 0.000 . . . . . . A 103 ASP HB2 . 34358 1 285 . 1 . 1 41 41 ASP HB3 H 1 2.746 0.000 . . . . . . A 103 ASP HB3 . 34358 1 286 . 1 . 1 41 41 ASP N N 15 113.870 0.000 . . . . . . A 103 ASP N . 34358 1 287 . 1 . 1 42 42 VAL H H 1 7.370 0.000 . . . . . . A 104 VAL H . 34358 1 288 . 1 . 1 42 42 VAL HA H 1 3.501 0.000 . . . . . . A 104 VAL HA . 34358 1 289 . 1 . 1 42 42 VAL HB H 1 2.098 0.000 . . . . . . A 104 VAL HB . 34358 1 290 . 1 . 1 42 42 VAL HG11 H 1 0.883 0.000 . . . . . . A 104 VAL HG11 . 34358 1 291 . 1 . 1 42 42 VAL HG12 H 1 0.883 0.000 . . . . . . A 104 VAL HG12 . 34358 1 292 . 1 . 1 42 42 VAL HG13 H 1 0.883 0.000 . . . . . . A 104 VAL HG13 . 34358 1 293 . 1 . 1 42 42 VAL HG21 H 1 0.726 0.000 . . . . . . A 104 VAL HG21 . 34358 1 294 . 1 . 1 42 42 VAL HG22 H 1 0.726 0.000 . . . . . . A 104 VAL HG22 . 34358 1 295 . 1 . 1 42 42 VAL HG23 H 1 0.726 0.000 . . . . . . A 104 VAL HG23 . 34358 1 296 . 1 . 1 42 42 VAL N N 15 122.760 0.000 . . . . . . A 104 VAL N . 34358 1 297 . 1 . 1 43 43 ILE H H 1 7.387 0.000 . . . . . . A 105 ILE H . 34358 1 298 . 1 . 1 43 43 ILE HA H 1 3.368 0.000 . . . . . . A 105 ILE HA . 34358 1 299 . 1 . 1 43 43 ILE HB H 1 1.952 0.000 . . . . . . A 105 ILE HB . 34358 1 300 . 1 . 1 43 43 ILE HG12 H 1 1.605 0.000 . . . . . . A 105 ILE HG12 . 34358 1 301 . 1 . 1 43 43 ILE HG13 H 1 1.546 0.000 . . . . . . A 105 ILE HG13 . 34358 1 302 . 1 . 1 43 43 ILE HG21 H 1 0.899 0.000 . . . . . . A 105 ILE HG21 . 34358 1 303 . 1 . 1 43 43 ILE HG22 H 1 0.899 0.000 . . . . . . A 105 ILE HG22 . 34358 1 304 . 1 . 1 43 43 ILE HG23 H 1 0.899 0.000 . . . . . . A 105 ILE HG23 . 34358 1 305 . 1 . 1 43 43 ILE HD11 H 1 0.802 0.000 . . . . . . A 105 ILE HD11 . 34358 1 306 . 1 . 1 43 43 ILE HD12 H 1 0.802 0.000 . . . . . . A 105 ILE HD12 . 34358 1 307 . 1 . 1 43 43 ILE HD13 H 1 0.802 0.000 . . . . . . A 105 ILE HD13 . 34358 1 308 . 1 . 1 43 43 ILE N N 15 121.040 0.000 . . . . . . A 105 ILE N . 34358 1 309 . 1 . 1 44 44 ASP H H 1 8.291 0.000 . . . . . . A 106 ASP H . 34358 1 310 . 1 . 1 44 44 ASP HA H 1 4.418 0.000 . . . . . . A 106 ASP HA . 34358 1 311 . 1 . 1 44 44 ASP HB2 H 1 2.654 0.000 . . . . . . A 106 ASP HB2 . 34358 1 312 . 1 . 1 44 44 ASP HB3 H 1 2.690 0.000 . . . . . . A 106 ASP HB3 . 34358 1 313 . 1 . 1 44 44 ASP N N 15 118.550 0.000 . . . . . . A 106 ASP N . 34358 1 314 . 1 . 1 45 45 ALA H H 1 7.673 0.000 . . . . . . A 107 ALA H . 34358 1 315 . 1 . 1 45 45 ALA HA H 1 4.131 0.000 . . . . . . A 107 ALA HA . 34358 1 316 . 1 . 1 45 45 ALA HB1 H 1 1.649 0.000 . . . . . . A 107 ALA HB1 . 34358 1 317 . 1 . 1 45 45 ALA HB2 H 1 1.649 0.000 . . . . . . A 107 ALA HB2 . 34358 1 318 . 1 . 1 45 45 ALA HB3 H 1 1.649 0.000 . . . . . . A 107 ALA HB3 . 34358 1 319 . 1 . 1 45 45 ALA N N 15 123.620 0.000 . . . . . . A 107 ALA N . 34358 1 320 . 1 . 1 46 46 TYR H H 1 8.162 0.000 . . . . . . A 108 TYR H . 34358 1 321 . 1 . 1 46 46 TYR HA H 1 2.180 0.000 . . . . . . A 108 TYR HA . 34358 1 322 . 1 . 1 46 46 TYR HB2 H 1 2.324 0.000 . . . . . . A 108 TYR HB2 . 34358 1 323 . 1 . 1 46 46 TYR HB3 H 1 2.718 0.000 . . . . . . A 108 TYR HB3 . 34358 1 324 . 1 . 1 46 46 TYR HD1 H 1 6.000 0.000 . . . . . . A 108 TYR HD1 . 34358 1 325 . 1 . 1 46 46 TYR HD2 H 1 6.000 0.000 . . . . . . A 108 TYR HD2 . 34358 1 326 . 1 . 1 46 46 TYR HE1 H 1 6.404 0.000 . . . . . . A 108 TYR HE1 . 34358 1 327 . 1 . 1 46 46 TYR HE2 H 1 6.404 0.000 . . . . . . A 108 TYR HE2 . 34358 1 328 . 1 . 1 46 46 TYR N N 15 121.560 0.000 . . . . . . A 108 TYR N . 34358 1 329 . 1 . 1 47 47 HIS H H 1 7.960 0.000 . . . . . . A 109 HIS H . 34358 1 330 . 1 . 1 47 47 HIS HA H 1 4.058 0.000 . . . . . . A 109 HIS HA . 34358 1 331 . 1 . 1 47 47 HIS HB2 H 1 3.054 0.000 . . . . . . A 109 HIS HB2 . 34358 1 332 . 1 . 1 47 47 HIS HB3 H 1 3.139 0.000 . . . . . . A 109 HIS HB3 . 34358 1 333 . 1 . 1 47 47 HIS HD2 H 1 7.131 0.000 . . . . . . A 109 HIS HD2 . 34358 1 334 . 1 . 1 47 47 HIS HE1 H 1 7.880 0.000 . . . . . . A 109 HIS HE1 . 34358 1 335 . 1 . 1 47 47 HIS N N 15 117.910 0.000 . . . . . . A 109 HIS N . 34358 1 336 . 1 . 1 48 48 ALA H H 1 7.687 0.000 . . . . . . A 110 ALA H . 34358 1 337 . 1 . 1 48 48 ALA HA H 1 4.245 0.000 . . . . . . A 110 ALA HA . 34358 1 338 . 1 . 1 48 48 ALA HB1 H 1 1.460 0.000 . . . . . . A 110 ALA HB1 . 34358 1 339 . 1 . 1 48 48 ALA HB2 H 1 1.460 0.000 . . . . . . A 110 ALA HB2 . 34358 1 340 . 1 . 1 48 48 ALA HB3 H 1 1.460 0.000 . . . . . . A 110 ALA HB3 . 34358 1 341 . 1 . 1 48 48 ALA N N 15 120.740 0.000 . . . . . . A 110 ALA N . 34358 1 342 . 1 . 1 49 49 ALA H H 1 7.283 0.000 . . . . . . A 111 ALA H . 34358 1 343 . 1 . 1 49 49 ALA HA H 1 4.414 0.000 . . . . . . A 111 ALA HA . 34358 1 344 . 1 . 1 49 49 ALA HB1 H 1 1.471 0.000 . . . . . . A 111 ALA HB1 . 34358 1 345 . 1 . 1 49 49 ALA HB2 H 1 1.471 0.000 . . . . . . A 111 ALA HB2 . 34358 1 346 . 1 . 1 49 49 ALA HB3 H 1 1.471 0.000 . . . . . . A 111 ALA HB3 . 34358 1 347 . 1 . 1 49 49 ALA N N 15 121.040 0.000 . . . . . . A 111 ALA N . 34358 1 348 . 1 . 1 50 50 THR H H 1 7.272 0.000 . . . . . . A 112 THR H . 34358 1 349 . 1 . 1 50 50 THR HA H 1 4.078 0.000 . . . . . . A 112 THR HA . 34358 1 350 . 1 . 1 50 50 THR HB H 1 4.039 0.000 . . . . . . A 112 THR HB . 34358 1 351 . 1 . 1 50 50 THR HG21 H 1 0.818 0.000 . . . . . . A 112 THR HG21 . 34358 1 352 . 1 . 1 50 50 THR HG22 H 1 0.818 0.000 . . . . . . A 112 THR HG22 . 34358 1 353 . 1 . 1 50 50 THR HG23 H 1 0.818 0.000 . . . . . . A 112 THR HG23 . 34358 1 354 . 1 . 1 50 50 THR N N 15 117.520 0.000 . . . . . . A 112 THR N . 34358 1 stop_ save_