data_19342 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19342 _Entry.Title ; Transmembrane-cytosolic part of Trop2 explored by NMR and Molecular Dynamics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-08 _Entry.Accession_date 2013-07-08 _Entry.Last_release_date 2014-07-07 _Entry.Original_release_date 2014-07-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Tilen Vidmar . . . 19342 2 Miha 'Pav i' . . . 19342 3 Gregor Ilc . . . 19342 4 Janez Plavec . . . 19342 5 Brigita 'Lenar i' . . . 19342 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19342 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Transmembrane-cytosolic part of Trop2' . 19342 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19342 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 79 19342 '15N chemical shifts' 25 19342 '1H chemical shifts' 193 19342 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 . . 2014-07-07 2013-07-08 original author . 19342 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19341 'Transmembrane-cytosolic part of Trop2 (by chemical sythesis)' 19342 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19342 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Transmembrane-cytosolic part of Trop2 explored by NMR and Molecular Dynamics' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 Tilen Vidmar . . . 19342 1 2 Miha 'Pav i' . . . 19342 1 3 Gregor Ilc . . . 19342 1 4 Janez Plavec . . . 19342 1 5 Brigita 'Lenar i' . . . 19342 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19342 _Assembly.ID 1 _Assembly.Name 'Transmembrane-cytosolic part of Trop2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'Transmembrane-cytosolic part of Trop2' 1 $entity A . yes native no no . . . 19342 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2mac . . . . . . 19342 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19342 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; TNRRKSGKYKKVEIKELGEL RKEPSL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3096.678 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25274 . entity . . . . . 100.00 26 100.00 100.00 3.96e-07 . . . . 19342 1 2 no PDB 2MVL . "Solution Structure Of Cytosolic Part Of Trop2" . . . . . 100.00 26 100.00 100.00 3.96e-07 . . . . 19342 1 3 no EMBL CAA31781 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 323 100.00 100.00 9.56e-07 . . . . 19342 1 4 no EMBL CAA54799 . "gp50/Trop-2 [Homo sapiens]" . . . . . 100.00 323 100.00 100.00 1.09e-06 . . . . 19342 1 5 no EMBL CAA54801 . "gp50/TROP-2 [Homo sapiens]" . . . . . 100.00 323 100.00 100.00 9.56e-07 . . . . 19342 1 6 no EMBL CAG47056 . "TACSTD2 [Homo sapiens]" . . . . . 100.00 323 100.00 100.00 8.40e-07 . . . . 19342 1 7 no GB AAA52505 . "GA733-1 protein precursor [Homo sapiens]" . . . . . 100.00 323 100.00 100.00 9.56e-07 . . . . 19342 1 8 no GB AAH09409 . "Tumor-associated calcium signal transducer 2 [Homo sapiens]" . . . . . 100.00 323 100.00 100.00 9.56e-07 . . . . 19342 1 9 no GB AAP35919 . "tumor-associated calcium signal transducer 2 [Homo sapiens]" . . . . . 100.00 323 100.00 100.00 9.56e-07 . . . . 19342 1 10 no GB AAP88905 . "tumor-associated calcium signal transducer 2 [synthetic construct]" . . . . . 100.00 324 100.00 100.00 8.44e-07 . . . . 19342 1 11 no GB AAX29730 . "tumor-associated calcium signal transducer 2, partial [synthetic construct]" . . . . . 100.00 324 100.00 100.00 8.44e-07 . . . . 19342 1 12 no REF NP_002344 . "tumor-associated calcium signal transducer 2 precursor [Homo sapiens]" . . . . . 100.00 323 100.00 100.00 9.56e-07 . . . . 19342 1 13 no REF XP_002810812 . "PREDICTED: tumor-associated calcium signal transducer 2 [Pongo abelii]" . . . . . 100.00 323 100.00 100.00 9.47e-07 . . . . 19342 1 14 no REF XP_003265191 . "PREDICTED: tumor-associated calcium signal transducer 2 [Nomascus leucogenys]" . . . . . 100.00 460 100.00 100.00 4.86e-06 . . . . 19342 1 15 no REF XP_003824268 . "PREDICTED: tumor-associated calcium signal transducer 2 [Pan paniscus]" . . . . . 100.00 323 100.00 100.00 9.56e-07 . . . . 19342 1 16 no REF XP_003892008 . "PREDICTED: tumor-associated calcium signal transducer 2 [Papio anubis]" . . . . . 100.00 330 100.00 100.00 1.03e-06 . . . . 19342 1 17 no SP P09758 . "RecName: Full=Tumor-associated calcium signal transducer 2; AltName: Full=Cell surface glycoprotein Trop-2; AltName: Full=Membr" . . . . . 100.00 323 100.00 100.00 9.56e-07 . . . . 19342 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 1 298 THR . 19342 1 2 299 ASN . 19342 1 3 300 ARG . 19342 1 4 301 ARG . 19342 1 5 302 LYS . 19342 1 6 303 SER . 19342 1 7 304 GLY . 19342 1 8 305 LYS . 19342 1 9 306 TYR . 19342 1 10 307 LYS . 19342 1 11 308 LYS . 19342 1 12 309 VAL . 19342 1 13 310 GLU . 19342 1 14 311 ILE . 19342 1 15 312 LYS . 19342 1 16 313 GLU . 19342 1 17 314 LEU . 19342 1 18 315 GLY . 19342 1 19 316 GLU . 19342 1 20 317 LEU . 19342 1 21 318 ARG . 19342 1 22 319 LYS . 19342 1 23 320 GLU . 19342 1 24 321 PRO . 19342 1 25 322 SER . 19342 1 26 323 LEU . 19342 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 . THR 1 1 19342 1 . ASN 2 2 19342 1 . ARG 3 3 19342 1 . ARG 4 4 19342 1 . LYS 5 5 19342 1 . SER 6 6 19342 1 . GLY 7 7 19342 1 . LYS 8 8 19342 1 . TYR 9 9 19342 1 . LYS 10 10 19342 1 . LYS 11 11 19342 1 . VAL 12 12 19342 1 . GLU 13 13 19342 1 . ILE 14 14 19342 1 . LYS 15 15 19342 1 . GLU 16 16 19342 1 . LEU 17 17 19342 1 . GLY 18 18 19342 1 . GLU 19 19 19342 1 . LEU 20 20 19342 1 . ARG 21 21 19342 1 . LYS 22 22 19342 1 . GLU 23 23 19342 1 . PRO 24 24 19342 1 . SER 25 25 19342 1 . LEU 26 26 19342 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 19342 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19342 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 19342 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . none . . none . . . . . . 19342 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19342 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '30%H2O/70% trifluoroethanol' _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 'natural abundance' . . 1 $entity . . . . . mM . . . . 19342 1 2 DSS 'natural abundance' . . . . . . 5.5 . . mM . . . . 19342 1 3 TFE 'natural abundance' . . . . . . 70 . . % . . . . 19342 1 4 H2O 'natural abundance' . . . . . . 30 . . % . . . . 19342 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 19342 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 19342 1 pH 7.4 . pH 19342 1 pressure 1 . atm 19342 1 temperature 298 . K 19342 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19342 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19342 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19342 1 stop_ save_ save_YASARA _Software.Sf_category software _Software.Sf_framecode YASARA _Software.Entry_ID 19342 _Software.ID 2 _Software.Name YASARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Krieger E.' . http://www.yasara.org/ 19342 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19342 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19342 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 19342 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian VNMRS . 900 . . . 19342 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 19342 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 19342 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19342 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19342 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19342 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19342 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19342 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19342 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 0 . . . . . . . . . 19342 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19342 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19342 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19342 1 2 '2D 1H-13C HSQC aliphatic' . . . 19342 1 3 '2D 1H-13C HSQC aromatic' . . . 19342 1 4 '2D 1H-1H TOCSY' . . . 19342 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR HA H 1 4.295 0.003 . 1 . . . A 298 THR HA . 19342 1 2 . 1 1 1 1 THR HB H 1 4.206 0.005 . 1 . . . A 298 THR HB . 19342 1 3 . 1 1 1 1 THR HG21 H 1 1.267 0.002 . 1 . . . A 298 THR HG21 . 19342 1 4 . 1 1 1 1 THR HG22 H 1 1.267 0.002 . 1 . . . A 298 THR HG22 . 19342 1 5 . 1 1 1 1 THR HG23 H 1 1.267 0.002 . 1 . . . A 298 THR HG23 . 19342 1 6 . 1 1 1 1 THR H H 1 7.892 0.002 . 1 . . . A 298 THR H1 . 19342 1 7 . 1 1 1 1 THR CA C 13 72.579 0.000 . 1 . . . A 298 THR CA . 19342 1 8 . 1 1 1 1 THR CB C 13 62.268 0.000 . 1 . . . A 298 THR CB . 19342 1 9 . 1 1 1 1 THR CG2 C 13 23.933 0.000 . 1 . . . A 298 THR CG2 . 19342 1 10 . 1 1 1 1 THR N N 15 118.419 0.000 . 1 . . . A 298 THR N . 19342 1 11 . 1 1 2 2 ASN H H 1 8.393 0.001 . 1 . . . A 299 ASN H . 19342 1 12 . 1 1 2 2 ASN HA H 1 4.761 0.002 . 1 . . . A 299 ASN HA . 19342 1 13 . 1 1 2 2 ASN HB2 H 1 2.901 0.006 . 2 . . . A 299 ASN HB2 . 19342 1 14 . 1 1 2 2 ASN HB3 H 1 2.883 0.003 . 2 . . . A 299 ASN HB3 . 19342 1 15 . 1 1 2 2 ASN HD21 H 1 7.489 0.000 . 2 . . . A 299 ASN HD21 . 19342 1 16 . 1 1 2 2 ASN HD22 H 1 6.697 0.001 . 2 . . . A 299 ASN HD22 . 19342 1 17 . 1 1 2 2 ASN CA C 13 56.500 0.000 . 1 . . . A 299 ASN CA . 19342 1 18 . 1 1 2 2 ASN CB C 13 41.171 0.001 . 1 . . . A 299 ASN CB . 19342 1 19 . 1 1 2 2 ASN N N 15 120.008 0.000 . 1 . . . A 299 ASN N . 19342 1 20 . 1 1 2 2 ASN ND2 N 15 111.820 0.004 . 1 . . . A 299 ASN ND2 . 19342 1 21 . 1 1 3 3 ARG H H 1 8.131 0.002 . 1 . . . A 300 ARG H . 19342 1 22 . 1 1 3 3 ARG HA H 1 4.365 0.002 . 1 . . . A 300 ARG HA . 19342 1 23 . 1 1 3 3 ARG HB2 H 1 1.971 0.003 . 2 . . . A 300 ARG HB2 . 19342 1 24 . 1 1 3 3 ARG HB3 H 1 1.849 0.001 . 2 . . . A 300 ARG HB3 . 19342 1 25 . 1 1 3 3 ARG HG2 H 1 1.710 0.002 . 1 . . . A 300 ARG HG2 . 19342 1 26 . 1 1 3 3 ARG HG3 H 1 1.710 0.002 . 1 . . . A 300 ARG HG3 . 19342 1 27 . 1 1 3 3 ARG HD2 H 1 3.240 0.001 . 1 . . . A 300 ARG HD2 . 19342 1 28 . 1 1 3 3 ARG HD3 H 1 3.240 0.001 . 1 . . . A 300 ARG HD3 . 19342 1 29 . 1 1 3 3 ARG CA C 13 59.583 0.000 . 1 . . . A 300 ARG CA . 19342 1 30 . 1 1 3 3 ARG N N 15 121.296 0.000 . 1 . . . A 300 ARG N . 19342 1 31 . 1 1 4 4 ARG H H 1 7.871 0.001 . 1 . . . A 301 ARG H . 19342 1 32 . 1 1 4 4 ARG HA H 1 4.296 0.005 . 1 . . . A 301 ARG HA . 19342 1 33 . 1 1 4 4 ARG HB2 H 1 2.024 0.005 . 2 . . . A 301 ARG HB2 . 19342 1 34 . 1 1 4 4 ARG HB3 H 1 1.920 0.002 . 2 . . . A 301 ARG HB3 . 19342 1 35 . 1 1 4 4 ARG HG2 H 1 1.827 0.002 . 2 . . . A 301 ARG HG2 . 19342 1 36 . 1 1 4 4 ARG HG3 H 1 1.744 0.009 . 2 . . . A 301 ARG HG3 . 19342 1 37 . 1 1 4 4 ARG HD2 H 1 3.231 0.000 . 2 . . . A 301 ARG HD2 . 19342 1 38 . 1 1 4 4 ARG HD3 H 1 3.223 0.000 . 2 . . . A 301 ARG HD3 . 19342 1 39 . 1 1 4 4 ARG CA C 13 63.089 2.383 . 1 . . . A 301 ARG CA . 19342 1 40 . 1 1 4 4 ARG CB C 13 33.412 0.000 . 1 . . . A 301 ARG CB . 19342 1 41 . 1 1 4 4 ARG CG C 13 30.159 0.056 . 1 . . . A 301 ARG CG . 19342 1 42 . 1 1 4 4 ARG CD C 13 46.130 0.000 . 1 . . . A 301 ARG CD . 19342 1 43 . 1 1 4 4 ARG N N 15 117.866 0.000 . 1 . . . A 301 ARG N . 19342 1 44 . 1 1 5 5 LYS H H 1 7.948 0.002 . 1 . . . A 302 LYS H . 19342 1 45 . 1 1 5 5 LYS HA H 1 4.114 0.003 . 1 . . . A 302 LYS HA . 19342 1 46 . 1 1 5 5 LYS HB2 H 1 2.070 0.005 . 2 . . . A 302 LYS HB2 . 19342 1 47 . 1 1 5 5 LYS HB3 H 1 1.695 0.007 . 2 . . . A 302 LYS HB3 . 19342 1 48 . 1 1 5 5 LYS HG2 H 1 1.326 0.000 . 2 . . . A 302 LYS HG2 . 19342 1 49 . 1 1 5 5 LYS HG3 H 1 1.324 0.000 . 2 . . . A 302 LYS HG3 . 19342 1 50 . 1 1 5 5 LYS HD2 H 1 1.500 0.003 . 2 . . . A 302 LYS HD2 . 19342 1 51 . 1 1 5 5 LYS HD3 H 1 1.505 0.000 . 2 . . . A 302 LYS HD3 . 19342 1 52 . 1 1 5 5 LYS HE2 H 1 3.045 0.061 . 2 . . . A 302 LYS HE2 . 19342 1 53 . 1 1 5 5 LYS HE3 H 1 3.009 0.004 . 2 . . . A 302 LYS HE3 . 19342 1 54 . 1 1 5 5 LYS CA C 13 61.909 0.000 . 1 . . . A 302 LYS CA . 19342 1 55 . 1 1 5 5 LYS CB C 13 30.029 0.074 . 1 . . . A 302 LYS CB . 19342 1 56 . 1 1 5 5 LYS CE C 13 45.126 0.000 . 1 . . . A 302 LYS CE . 19342 1 57 . 1 1 5 5 LYS N N 15 122.188 0.000 . 1 . . . A 302 LYS N . 19342 1 58 . 1 1 6 6 SER CA C 13 61.231 0.000 . 1 . . . A 303 SEP CA . 19342 1 59 . 1 1 6 6 SER CB C 13 69.542 0.005 . 1 . . . A 303 SEP CB . 19342 1 60 . 1 1 6 6 SER H H 1 8.484 0.002 . 1 . . . A 303 SEP H . 19342 1 61 . 1 1 6 6 SER HA H 1 4.547 0.002 . 1 . . . A 303 SEP HA . 19342 1 62 . 1 1 6 6 SER HB2 H 1 4.328 0.004 . 2 . . . A 303 SEP HB2 . 19342 1 63 . 1 1 6 6 SER HB3 H 1 4.246 0.003 . 2 . . . A 303 SEP HB3 . 19342 1 64 . 1 1 6 6 SER N N 15 115.278 0.000 . 1 . . . A 303 SEP N . 19342 1 65 . 1 1 7 7 GLY H H 1 8.417 0.001 . 1 . . . A 304 GLY H . 19342 1 66 . 1 1 7 7 GLY HA2 H 1 4.011 0.002 . 2 . . . A 304 GLY HA2 . 19342 1 67 . 1 1 7 7 GLY HA3 H 1 3.992 0.008 . 2 . . . A 304 GLY HA3 . 19342 1 68 . 1 1 7 7 GLY CA C 13 49.704 0.003 . 1 . . . A 304 GLY CA . 19342 1 69 . 1 1 7 7 GLY N N 15 110.844 0.000 . 1 . . . A 304 GLY N . 19342 1 70 . 1 1 8 8 LYS H H 1 7.998 0.001 . 1 . . . A 305 LYS H . 19342 1 71 . 1 1 8 8 LYS HA H 1 4.117 0.001 . 1 . . . A 305 LYS HA . 19342 1 72 . 1 1 8 8 LYS HB2 H 1 1.869 0.001 . 2 . . . A 305 LYS HB2 . 19342 1 73 . 1 1 8 8 LYS HB3 H 1 1.797 0.009 . 2 . . . A 305 LYS HB3 . 19342 1 74 . 1 1 8 8 LYS HG2 H 1 1.313 0.005 . 2 . . . A 305 LYS HG2 . 19342 1 75 . 1 1 8 8 LYS HG3 H 1 1.310 0.003 . 2 . . . A 305 LYS HG3 . 19342 1 76 . 1 1 8 8 LYS HD2 H 1 1.682 0.000 . 1 . . . A 305 LYS HD2 . 19342 1 77 . 1 1 8 8 LYS HD3 H 1 1.683 0.000 . 1 . . . A 305 LYS HD3 . 19342 1 78 . 1 1 8 8 LYS HE2 H 1 2.962 0.005 . 2 . . . A 305 LYS HE2 . 19342 1 79 . 1 1 8 8 LYS HE3 H 1 2.958 0.000 . 2 . . . A 305 LYS HE3 . 19342 1 80 . 1 1 8 8 LYS CA C 13 62.171 0.000 . 1 . . . A 305 LYS CA . 19342 1 81 . 1 1 8 8 LYS CG C 13 23.971 0.000 . 1 . . . A 305 LYS CG . 19342 1 82 . 1 1 8 8 LYS CE C 13 45.070 0.000 . 1 . . . A 305 LYS CE . 19342 1 83 . 1 1 8 8 LYS N N 15 121.459 0.000 . 1 . . . A 305 LYS N . 19342 1 84 . 1 1 9 9 TYR H H 1 7.780 0.000 . 1 . . . A 306 TYR H . 19342 1 85 . 1 1 9 9 TYR HA H 1 4.412 0.002 . 1 . . . A 306 TYR HA . 19342 1 86 . 1 1 9 9 TYR HB2 H 1 3.085 0.002 . 2 . . . A 306 TYR HB2 . 19342 1 87 . 1 1 9 9 TYR HB3 H 1 3.188 0.005 . 2 . . . A 306 TYR HB3 . 19342 1 88 . 1 1 9 9 TYR HD1 H 1 7.152 0.000 . 1 . . . A 306 TYR HD1 . 19342 1 89 . 1 1 9 9 TYR HD2 H 1 7.151 0.001 . 1 . . . A 306 TYR HD2 . 19342 1 90 . 1 1 9 9 TYR HE1 H 1 6.873 0.000 . 1 . . . A 306 TYR HE1 . 19342 1 91 . 1 1 9 9 TYR HE2 H 1 6.873 0.001 . 1 . . . A 306 TYR HE2 . 19342 1 92 . 1 1 9 9 TYR CA C 13 62.792 0.000 . 1 . . . A 306 TYR CA . 19342 1 93 . 1 1 9 9 TYR CB C 13 40.818 0.001 . 1 . . . A 306 TYR CB . 19342 1 94 . 1 1 9 9 TYR CD1 C 13 136.693 0.000 . 1 . . . A 306 TYR CD1 . 19342 1 95 . 1 1 9 9 TYR CD2 C 13 136.693 0.000 . 1 . . . A 306 TYR CD2 . 19342 1 96 . 1 1 9 9 TYR CE1 C 13 121.993 0.000 . 1 . . . A 306 TYR CE1 . 19342 1 97 . 1 1 9 9 TYR CE2 C 13 121.993 0.000 . 1 . . . A 306 TYR CE2 . 19342 1 98 . 1 1 9 9 TYR N N 15 117.845 0.000 . 1 . . . A 306 TYR N . 19342 1 99 . 1 1 10 10 LYS H H 1 7.819 0.001 . 1 . . . A 307 LYS H . 19342 1 100 . 1 1 10 10 LYS HA H 1 4.132 0.003 . 1 . . . A 307 LYS HA . 19342 1 101 . 1 1 10 10 LYS HB2 H 1 1.934 0.006 . 2 . . . A 307 LYS HB2 . 19342 1 102 . 1 1 10 10 LYS HB3 H 1 1.790 0.012 . 2 . . . A 307 LYS HB3 . 19342 1 103 . 1 1 10 10 LYS HG2 H 1 1.512 0.002 . 1 . . . A 307 LYS HG2 . 19342 1 104 . 1 1 10 10 LYS HG3 H 1 1.511 0.000 . 1 . . . A 307 LYS HG3 . 19342 1 105 . 1 1 10 10 LYS HD2 H 1 1.605 0.001 . 2 . . . A 307 LYS HD2 . 19342 1 106 . 1 1 10 10 LYS HD3 H 1 1.585 0.000 . 2 . . . A 307 LYS HD3 . 19342 1 107 . 1 1 10 10 LYS HE2 H 1 3.019 0.003 . 1 . . . A 307 LYS HE2 . 19342 1 108 . 1 1 10 10 LYS HE3 H 1 3.018 0.000 . 1 . . . A 307 LYS HE3 . 19342 1 109 . 1 1 10 10 LYS CA C 13 62.066 0.000 . 1 . . . A 307 LYS CA . 19342 1 110 . 1 1 10 10 LYS CB C 13 33.394 0.018 . 1 . . . A 307 LYS CB . 19342 1 111 . 1 1 10 10 LYS CD C 13 27.945 0.000 . 1 . . . A 307 LYS CD . 19342 1 112 . 1 1 10 10 LYS N N 15 120.607 0.000 . 1 . . . A 307 LYS N . 19342 1 113 . 1 1 11 11 LYS H H 1 7.794 0.001 . 1 . . . A 308 LYS H . 19342 1 114 . 1 1 11 11 LYS HA H 1 4.038 0.002 . 1 . . . A 308 LYS HA . 19342 1 115 . 1 1 11 11 LYS HB2 H 1 1.989 0.006 . 2 . . . A 308 LYS HB2 . 19342 1 116 . 1 1 11 11 LYS HB3 H 1 1.930 0.003 . 2 . . . A 308 LYS HB3 . 19342 1 117 . 1 1 11 11 LYS HD2 H 1 1.646 0.004 . 2 . . . A 308 LYS HD2 . 19342 1 118 . 1 1 11 11 LYS HD3 H 1 1.467 0.002 . 2 . . . A 308 LYS HD3 . 19342 1 119 . 1 1 11 11 LYS HE2 H 1 3.004 0.000 . 2 . . . A 308 LYS HE2 . 19342 1 120 . 1 1 11 11 LYS HE3 H 1 2.997 0.000 . 2 . . . A 308 LYS HE3 . 19342 1 121 . 1 1 11 11 LYS CA C 13 62.745 0.000 . 1 . . . A 308 LYS CA . 19342 1 122 . 1 1 11 11 LYS CB C 13 33.356 0.019 . 1 . . . A 308 LYS CB . 19342 1 123 . 1 1 11 11 LYS CD C 13 28.523 0.055 . 1 . . . A 308 LYS CD . 19342 1 124 . 1 1 11 11 LYS N N 15 117.577 0.000 . 1 . . . A 308 LYS N . 19342 1 125 . 1 1 12 12 VAL H H 1 7.620 0.001 . 1 . . . A 309 VAL H . 19342 1 126 . 1 1 12 12 VAL HA H 1 3.698 0.002 . 1 . . . A 309 VAL HA . 19342 1 127 . 1 1 12 12 VAL HB H 1 2.244 0.002 . 1 . . . A 309 VAL HB . 19342 1 128 . 1 1 12 12 VAL HG11 H 1 0.992 0.003 . 2 . . . A 309 VAL HG11 . 19342 1 129 . 1 1 12 12 VAL HG12 H 1 0.992 0.003 . 2 . . . A 309 VAL HG12 . 19342 1 130 . 1 1 12 12 VAL HG13 H 1 0.992 0.003 . 2 . . . A 309 VAL HG13 . 19342 1 131 . 1 1 12 12 VAL HG21 H 1 1.099 0.002 . 2 . . . A 309 VAL HG21 . 19342 1 132 . 1 1 12 12 VAL HG22 H 1 1.099 0.002 . 2 . . . A 309 VAL HG22 . 19342 1 133 . 1 1 12 12 VAL HG23 H 1 1.099 0.002 . 2 . . . A 309 VAL HG23 . 19342 1 134 . 1 1 12 12 VAL CA C 13 69.162 0.000 . 1 . . . A 309 VAL CA . 19342 1 135 . 1 1 12 12 VAL CB C 13 34.749 0.000 . 1 . . . A 309 VAL CB . 19342 1 136 . 1 1 12 12 VAL CG1 C 13 23.615 0.000 . 1 . . . A 309 VAL CG1 . 19342 1 137 . 1 1 12 12 VAL CG2 C 13 24.788 0.000 . 1 . . . A 309 VAL CG2 . 19342 1 138 . 1 1 12 12 VAL N N 15 119.426 0.000 . 1 . . . A 309 VAL N . 19342 1 139 . 1 1 13 13 GLU H H 1 7.897 0.000 . 1 . . . A 310 GLU H . 19342 1 140 . 1 1 13 13 GLU HA H 1 4.290 0.006 . 1 . . . A 310 GLU HA . 19342 1 141 . 1 1 13 13 GLU HB2 H 1 2.305 0.002 . 2 . . . A 310 GLU HB2 . 19342 1 142 . 1 1 13 13 GLU HB3 H 1 2.257 0.003 . 2 . . . A 310 GLU HB3 . 19342 1 143 . 1 1 13 13 GLU HG2 H 1 2.648 0.002 . 2 . . . A 310 GLU HG2 . 19342 1 144 . 1 1 13 13 GLU HG3 H 1 2.568 0.002 . 2 . . . A 310 GLU HG3 . 19342 1 145 . 1 1 13 13 GLU CA C 13 62.540 2.930 . 1 . . . A 310 GLU CA . 19342 1 146 . 1 1 13 13 GLU CB C 13 31.174 0.000 . 1 . . . A 310 GLU CB . 19342 1 147 . 1 1 13 13 GLU CG C 13 36.127 0.013 . 1 . . . A 310 GLU CG . 19342 1 148 . 1 1 13 13 GLU N N 15 120.337 0.000 . 1 . . . A 310 GLU N . 19342 1 149 . 1 1 14 14 ILE H H 1 8.071 0.001 . 1 . . . A 311 ILE H . 19342 1 150 . 1 1 14 14 ILE HA H 1 4.235 0.001 . 1 . . . A 311 ILE HA . 19342 1 151 . 1 1 14 14 ILE HB H 1 1.930 0.002 . 1 . . . A 311 ILE HB . 19342 1 152 . 1 1 14 14 ILE HG12 H 1 1.673 0.004 . 2 . . . A 311 ILE HG12 . 19342 1 153 . 1 1 14 14 ILE HG13 H 1 1.654 0.001 . 2 . . . A 311 ILE HG13 . 19342 1 154 . 1 1 14 14 ILE HG21 H 1 0.975 0.007 . 1 . . . A 311 ILE HG21 . 19342 1 155 . 1 1 14 14 ILE HG22 H 1 0.975 0.007 . 1 . . . A 311 ILE HG22 . 19342 1 156 . 1 1 14 14 ILE HG23 H 1 0.975 0.007 . 1 . . . A 311 ILE HG23 . 19342 1 157 . 1 1 14 14 ILE HD11 H 1 0.918 0.024 . 1 . . . A 311 ILE HD11 . 19342 1 158 . 1 1 14 14 ILE HD12 H 1 0.918 0.024 . 1 . . . A 311 ILE HD12 . 19342 1 159 . 1 1 14 14 ILE HD13 H 1 0.918 0.024 . 1 . . . A 311 ILE HD13 . 19342 1 160 . 1 1 14 14 ILE CA C 13 59.992 0.000 . 1 . . . A 311 ILE CA . 19342 1 161 . 1 1 14 14 ILE CB C 13 35.179 0.000 . 1 . . . A 311 ILE CB . 19342 1 162 . 1 1 14 14 ILE CG1 C 13 28.498 0.006 . 1 . . . A 311 ILE CG1 . 19342 1 163 . 1 1 14 14 ILE CG2 C 13 19.820 0.000 . 1 . . . A 311 ILE CG2 . 19342 1 164 . 1 1 14 14 ILE CD1 C 13 15.241 0.000 . 1 . . . A 311 ILE CD1 . 19342 1 165 . 1 1 14 14 ILE N N 15 120.833 0.000 . 1 . . . A 311 ILE N . 19342 1 166 . 1 1 15 15 LYS H H 1 8.227 0.000 . 1 . . . A 312 LYS H . 19342 1 167 . 1 1 15 15 LYS HA H 1 4.337 0.003 . 1 . . . A 312 LYS HA . 19342 1 168 . 1 1 15 15 LYS HB2 H 1 1.890 0.004 . 2 . . . A 312 LYS HB2 . 19342 1 169 . 1 1 15 15 LYS HB3 H 1 1.948 0.006 . 2 . . . A 312 LYS HB3 . 19342 1 170 . 1 1 15 15 LYS HG2 H 1 1.547 0.002 . 2 . . . A 312 LYS HG2 . 19342 1 171 . 1 1 15 15 LYS HG3 H 1 1.482 0.005 . 2 . . . A 312 LYS HG3 . 19342 1 172 . 1 1 15 15 LYS HD2 H 1 1.762 0.005 . 2 . . . A 312 LYS HD2 . 19342 1 173 . 1 1 15 15 LYS HD3 H 1 1.759 0.000 . 2 . . . A 312 LYS HD3 . 19342 1 174 . 1 1 15 15 LYS HE2 H 1 3.046 0.002 . 1 . . . A 312 LYS HE2 . 19342 1 175 . 1 1 15 15 LYS HE3 H 1 3.047 0.002 . 1 . . . A 312 LYS HE3 . 19342 1 176 . 1 1 15 15 LYS CA C 13 59.758 0.000 . 1 . . . A 312 LYS CA . 19342 1 177 . 1 1 15 15 LYS CB C 13 33.375 0.019 . 1 . . . A 312 LYS CB . 19342 1 178 . 1 1 15 15 LYS CG C 13 27.779 0.037 . 1 . . . A 312 LYS CG . 19342 1 179 . 1 1 15 15 LYS CD C 13 32.092 0.000 . 1 . . . A 312 LYS CD . 19342 1 180 . 1 1 15 15 LYS CE C 13 45.181 0.000 . 1 . . . A 312 LYS CE . 19342 1 181 . 1 1 15 15 LYS N N 15 122.113 0.000 . 1 . . . A 312 LYS N . 19342 1 182 . 1 1 16 16 GLU H H 1 7.985 0.001 . 1 . . . A 313 GLU H . 19342 1 183 . 1 1 16 16 GLU HA H 1 4.054 0.001 . 1 . . . A 313 GLU HA . 19342 1 184 . 1 1 16 16 GLU HB2 H 1 2.289 0.000 . 2 . . . A 313 GLU HB2 . 19342 1 185 . 1 1 16 16 GLU HB3 H 1 2.175 0.001 . 2 . . . A 313 GLU HB3 . 19342 1 186 . 1 1 16 16 GLU HG2 H 1 2.542 0.001 . 2 . . . A 313 GLU HG2 . 19342 1 187 . 1 1 16 16 GLU HG3 H 1 2.371 0.000 . 2 . . . A 313 GLU HG3 . 19342 1 188 . 1 1 16 16 GLU CA C 13 62.277 0.000 . 1 . . . A 313 GLU CA . 19342 1 189 . 1 1 16 16 GLU CB C 13 31.213 0.000 . 1 . . . A 313 GLU CB . 19342 1 190 . 1 1 16 16 GLU CG C 13 36.127 0.026 . 1 . . . A 313 GLU CG . 19342 1 191 . 1 1 16 16 GLU N N 15 120.155 0.000 . 1 . . . A 313 GLU N . 19342 1 192 . 1 1 17 17 LEU H H 1 7.755 0.001 . 1 . . . A 314 LEU H . 19342 1 193 . 1 1 17 17 LEU HA H 1 4.451 0.003 . 1 . . . A 314 LEU HA . 19342 1 194 . 1 1 17 17 LEU HB2 H 1 1.695 0.002 . 1 . . . A 314 LEU HB2 . 19342 1 195 . 1 1 17 17 LEU HB3 H 1 1.695 0.002 . 1 . . . A 314 LEU HB3 . 19342 1 196 . 1 1 17 17 LEU HG H 1 1.687 0.006 . 1 . . . A 314 LEU HG . 19342 1 197 . 1 1 17 17 LEU HD11 H 1 0.956 0.001 . 2 . . . A 314 LEU HD11 . 19342 1 198 . 1 1 17 17 LEU HD12 H 1 0.956 0.001 . 2 . . . A 314 LEU HD12 . 19342 1 199 . 1 1 17 17 LEU HD13 H 1 0.956 0.001 . 2 . . . A 314 LEU HD13 . 19342 1 200 . 1 1 17 17 LEU HD21 H 1 0.926 0.003 . 2 . . . A 314 LEU HD21 . 19342 1 201 . 1 1 17 17 LEU HD22 H 1 0.926 0.003 . 2 . . . A 314 LEU HD22 . 19342 1 202 . 1 1 17 17 LEU HD23 H 1 0.926 0.003 . 2 . . . A 314 LEU HD23 . 19342 1 203 . 1 1 17 17 LEU CA C 13 57.620 0.000 . 1 . . . A 314 LEU CA . 19342 1 204 . 1 1 17 17 LEU CB C 13 45.776 0.000 . 1 . . . A 314 LEU CB . 19342 1 205 . 1 1 17 17 LEU CG C 13 30.140 0.000 . 1 . . . A 314 LEU CG . 19342 1 206 . 1 1 17 17 LEU CD1 C 13 25.717 0.000 . 1 . . . A 314 LEU CD1 . 19342 1 207 . 1 1 17 17 LEU CD2 C 13 25.510 0.000 . 1 . . . A 314 LEU CD2 . 19342 1 208 . 1 1 17 17 LEU N N 15 124.697 0.000 . 1 . . . A 314 LEU N . 19342 1 209 . 1 1 18 18 GLY H H 1 8.174 0.001 . 1 . . . A 315 GLY H . 19342 1 210 . 1 1 18 18 GLY HA2 H 1 3.955 0.003 . 2 . . . A 315 GLY HA2 . 19342 1 211 . 1 1 18 18 GLY HA3 H 1 3.918 0.001 . 2 . . . A 315 GLY HA3 . 19342 1 212 . 1 1 18 18 GLY CA C 13 49.700 0.018 . 1 . . . A 315 GLY CA . 19342 1 213 . 1 1 18 18 GLY N N 15 106.124 0.000 . 1 . . . A 315 GLY N . 19342 1 214 . 1 1 19 19 GLU H H 1 8.479 0.004 . 1 . . . A 316 GLU H . 19342 1 215 . 1 1 19 19 GLU HA H 1 4.109 0.002 . 1 . . . A 316 GLU HA . 19342 1 216 . 1 1 19 19 GLU HB2 H 1 2.333 0.001 . 2 . . . A 316 GLU HB2 . 19342 1 217 . 1 1 19 19 GLU HB3 H 1 2.164 0.006 . 2 . . . A 316 GLU HB3 . 19342 1 218 . 1 1 19 19 GLU HG2 H 1 2.669 0.002 . 2 . . . A 316 GLU HG2 . 19342 1 219 . 1 1 19 19 GLU HG3 H 1 2.470 0.002 . 2 . . . A 316 GLU HG3 . 19342 1 220 . 1 1 19 19 GLU CA C 13 62.040 0.000 . 1 . . . A 316 GLU CA . 19342 1 221 . 1 1 19 19 GLU N N 15 119.475 0.000 . 1 . . . A 316 GLU N . 19342 1 222 . 1 1 20 20 LEU H H 1 8.198 0.001 . 1 . . . A 317 LEU H . 19342 1 223 . 1 1 20 20 LEU HA H 1 3.804 0.001 . 1 . . . A 317 LEU HA . 19342 1 224 . 1 1 20 20 LEU HB2 H 1 1.988 0.000 . 1 . . . A 317 LEU HB2 . 19342 1 225 . 1 1 20 20 LEU HB3 H 1 1.988 0.000 . 1 . . . A 317 LEU HB3 . 19342 1 226 . 1 1 20 20 LEU HD11 H 1 0.980 0.003 . 1 . . . A 317 LEU HD11 . 19342 1 227 . 1 1 20 20 LEU HD12 H 1 0.980 0.003 . 1 . . . A 317 LEU HD12 . 19342 1 228 . 1 1 20 20 LEU HD13 H 1 0.980 0.003 . 1 . . . A 317 LEU HD13 . 19342 1 229 . 1 1 20 20 LEU CA C 13 67.880 0.000 . 1 . . . A 317 LEU CA . 19342 1 230 . 1 1 20 20 LEU CB C 13 40.866 0.000 . 1 . . . A 317 LEU CB . 19342 1 231 . 1 1 20 20 LEU CD1 C 13 27.450 0.000 . 1 . . . A 317 LEU CD1 . 19342 1 232 . 1 1 20 20 LEU N N 15 119.181 0.000 . 1 . . . A 317 LEU N . 19342 1 233 . 1 1 21 21 ARG H H 1 7.293 0.002 . 1 . . . A 318 ARG H . 19342 1 234 . 1 1 21 21 ARG HA H 1 4.359 0.006 . 1 . . . A 318 ARG HA . 19342 1 235 . 1 1 21 21 ARG HB2 H 1 1.977 0.000 . 2 . . . A 318 ARG HB2 . 19342 1 236 . 1 1 21 21 ARG HB3 H 1 1.856 0.000 . 2 . . . A 318 ARG HB3 . 19342 1 237 . 1 1 21 21 ARG HG2 H 1 1.741 0.003 . 2 . . . A 318 ARG HG2 . 19342 1 238 . 1 1 21 21 ARG HG3 H 1 1.695 0.011 . 2 . . . A 318 ARG HG3 . 19342 1 239 . 1 1 21 21 ARG HD2 H 1 3.252 0.003 . 2 . . . A 318 ARG HD2 . 19342 1 240 . 1 1 21 21 ARG HD3 H 1 3.230 0.003 . 2 . . . A 318 ARG HD3 . 19342 1 241 . 1 1 21 21 ARG CA C 13 59.803 0.000 . 1 . . . A 318 ARG CA . 19342 1 242 . 1 1 21 21 ARG CG C 13 31.181 1.004 . 1 . . . A 318 ARG CG . 19342 1 243 . 1 1 21 21 ARG CD C 13 46.189 0.000 . 1 . . . A 318 ARG CD . 19342 1 244 . 1 1 22 22 LYS H H 1 7.734 0.001 . 1 . . . A 319 LYS H . 19342 1 245 . 1 1 22 22 LYS HA H 1 4.319 0.011 . 1 . . . A 319 LYS HA . 19342 1 246 . 1 1 22 22 LYS HB2 H 1 1.946 0.006 . 2 . . . A 319 LYS HB2 . 19342 1 247 . 1 1 22 22 LYS HB3 H 1 1.913 0.011 . 2 . . . A 319 LYS HB3 . 19342 1 248 . 1 1 22 22 LYS HG2 H 1 1.531 0.022 . 2 . . . A 319 LYS HG2 . 19342 1 249 . 1 1 22 22 LYS HG3 H 1 1.489 0.003 . 2 . . . A 319 LYS HG3 . 19342 1 250 . 1 1 22 22 LYS HD2 H 1 1.737 0.018 . 2 . . . A 319 LYS HD2 . 19342 1 251 . 1 1 22 22 LYS HD3 H 1 1.696 0.008 . 2 . . . A 319 LYS HD3 . 19342 1 252 . 1 1 22 22 LYS HE2 H 1 3.071 0.008 . 2 . . . A 319 LYS HE2 . 19342 1 253 . 1 1 22 22 LYS HE3 H 1 3.051 0.007 . 2 . . . A 319 LYS HE3 . 19342 1 254 . 1 1 22 22 LYS CA C 13 59.591 0.000 . 1 . . . A 319 LYS CA . 19342 1 255 . 1 1 22 22 LYS CB C 13 33.360 0.022 . 1 . . . A 319 LYS CB . 19342 1 256 . 1 1 22 22 LYS CD C 13 30.142 0.078 . 1 . . . A 319 LYS CD . 19342 1 257 . 1 1 22 22 LYS CE C 13 45.274 0.000 . 1 . . . A 319 LYS CE . 19342 1 258 . 1 1 22 22 LYS N N 15 119.759 0.000 . 1 . . . A 319 LYS N . 19342 1 259 . 1 1 23 23 GLU H H 1 7.913 0.003 . 1 . . . A 320 GLU H . 19342 1 260 . 1 1 23 23 GLU HA H 1 4.729 0.002 . 1 . . . A 320 GLU HA . 19342 1 261 . 1 1 23 23 GLU HB2 H 1 2.205 0.003 . 2 . . . A 320 GLU HB2 . 19342 1 262 . 1 1 23 23 GLU HB3 H 1 2.037 0.004 . 2 . . . A 320 GLU HB3 . 19342 1 263 . 1 1 23 23 GLU HG2 H 1 2.586 0.003 . 2 . . . A 320 GLU HG2 . 19342 1 264 . 1 1 23 23 GLU HG3 H 1 2.552 0.002 . 2 . . . A 320 GLU HG3 . 19342 1 265 . 1 1 23 23 GLU CA C 13 56.852 0.000 . 1 . . . A 320 GLU CA . 19342 1 266 . 1 1 23 23 GLU CB C 13 31.330 0.000 . 1 . . . A 320 GLU CB . 19342 1 267 . 1 1 23 23 GLU CG C 13 36.125 0.002 . 1 . . . A 320 GLU CG . 19342 1 268 . 1 1 23 23 GLU N N 15 120.700 0.000 . 1 . . . A 320 GLU N . 19342 1 269 . 1 1 24 24 PRO HA H 1 4.881 0.002 . 1 . . . A 321 PRO HA . 19342 1 270 . 1 1 24 24 PRO HB2 H 1 2.199 0.002 . 2 . . . A 321 PRO HB2 . 19342 1 271 . 1 1 24 24 PRO HB3 H 1 2.396 0.002 . 2 . . . A 321 PRO HB3 . 19342 1 272 . 1 1 24 24 PRO HG2 H 1 1.975 0.001 . 1 . . . A 321 PRO HG2 . 19342 1 273 . 1 1 24 24 PRO HG3 H 1 1.976 0.000 . 1 . . . A 321 PRO HG3 . 19342 1 274 . 1 1 24 24 PRO HD2 H 1 3.663 0.001 . 2 . . . A 321 PRO HD2 . 19342 1 275 . 1 1 24 24 PRO HD3 H 1 3.530 0.001 . 2 . . . A 321 PRO HD3 . 19342 1 276 . 1 1 24 24 PRO CA C 13 65.677 0.000 . 1 . . . A 321 PRO CA . 19342 1 277 . 1 1 24 24 PRO CB C 13 37.046 0.016 . 1 . . . A 321 PRO CB . 19342 1 278 . 1 1 24 24 PRO CG C 13 27.309 0.000 . 1 . . . A 321 PRO CG . 19342 1 279 . 1 1 24 24 PRO CD C 13 52.809 0.005 . 1 . . . A 321 PRO CD . 19342 1 280 . 1 1 25 25 SER H H 1 7.945 0.001 . 1 . . . A 322 SER H . 19342 1 281 . 1 1 25 25 SER HA H 1 4.535 0.002 . 1 . . . A 322 SER HA . 19342 1 282 . 1 1 25 25 SER HB2 H 1 3.931 0.007 . 2 . . . A 322 SER HB2 . 19342 1 283 . 1 1 25 25 SER HB3 H 1 3.908 0.005 . 2 . . . A 322 SER HB3 . 19342 1 284 . 1 1 25 25 SER CA C 13 60.882 0.000 . 1 . . . A 322 SER CA . 19342 1 285 . 1 1 25 25 SER CB C 13 65.094 0.000 . 1 . . . A 322 SER CB . 19342 1 286 . 1 1 25 25 SER N N 15 115.108 0.000 . 1 . . . A 322 SER N . 19342 1 287 . 1 1 26 26 LEU H H 1 8.504 0.001 . 1 . . . A 323 LEU H . 19342 1 288 . 1 1 26 26 LEU HA H 1 4.175 0.001 . 1 . . . A 323 LEU HA . 19342 1 289 . 1 1 26 26 LEU HB2 H 1 1.936 0.001 . 2 . . . A 323 LEU HB2 . 19342 1 290 . 1 1 26 26 LEU HB3 H 1 1.880 0.024 . 2 . . . A 323 LEU HB3 . 19342 1 291 . 1 1 26 26 LEU HG H 1 1.628 0.001 . 1 . . . A 323 LEU HG . 19342 1 292 . 1 1 26 26 LEU HD11 H 1 0.940 0.006 . 1 . . . A 323 LEU HD11 . 19342 1 293 . 1 1 26 26 LEU HD12 H 1 0.940 0.006 . 1 . . . A 323 LEU HD12 . 19342 1 294 . 1 1 26 26 LEU HD13 H 1 0.940 0.006 . 1 . . . A 323 LEU HD13 . 19342 1 295 . 1 1 26 26 LEU CA C 13 60.988 0.000 . 1 . . . A 323 LEU CA . 19342 1 296 . 1 1 26 26 LEU CD1 C 13 27.170 0.000 . 1 . . . A 323 LEU CD1 . 19342 1 297 . 1 1 26 26 LEU N N 15 120.913 0.000 . 1 . . . A 323 LEU N . 19342 1 stop_ save_