data_15752 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15752 _Entry.Title ; Structure of a Glycosylphosphatidylinositol-anchored Domain from a Trypanosome Variant Surface Glycoprotein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-05-05 _Entry.Accession_date 2008-05-05 _Entry.Last_release_date 2008-11-12 _Entry.Original_release_date 2008-11-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Nicola Jones . G. . 15752 2 Daniel Nietlispach . . . 15752 3 Reuben Sharma . . . 15752 4 David Burke . F. . 15752 5 Isobel Eyres . . . 15752 6 Marsilius Mues . . . 15752 7 Helen Mott . R. . 15752 8 Mark Carrington . . . 15752 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 . 'not applicable' 'not applicable' . 15752 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Immune System' . 15752 'Membrane Protein' . 15752 'VSG type 1 C-terminal domain' . 15752 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15752 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 276 15752 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 . . 2008-11-12 2008-05-05 original author . 15752 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15753 'ILTat1.24 C1' 15752 PDB 1XU6 'Structure of the C-terminal domain from Trypanosoma brucei Variant Surface Glycoprotein MITat1.2' 15752 PDB 2JWH 'BMRB Entry Tracking System' 15752 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15752 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18003615 _Citation.Full_citation . _Citation.Title 'Structure of a glycosylphosphatidylinositol-anchored domain from a trypanosome variant surface glycoprotein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3584 _Citation.Page_last 3593 _Citation.Year 2008 _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 Nicola Jones . G. . 15752 1 2 Daniel Nietlispach . . . 15752 1 3 Reuben Sharma . . . 15752 1 4 David Burke . F. . 15752 1 5 Isobel Eyres . . . 15752 1 6 Marsilius Mues . . . 15752 1 7 Helen Mott . R. . 15752 1 8 Mark Carrington . . . 15752 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15752 _Assembly.ID 1 _Assembly.Name 'ILTat1.24 C2 domain' _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 entity 1 $Variant_Surface_Glycoprotein_ILTat1.24 A . yes native no no . . . 15752 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Variant_Surface_Glycoprotein_ILTat1.24 _Entity.Sf_category entity _Entity.Sf_framecode Variant_Surface_Glycoprotein_ILTat1.24 _Entity.Entry_ID 15752 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Variant_Surface_Glycoprotein_ILTat1.24 _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 ; GTKASKSGVPVTQTQTAGAD TTAEKCKGKGEKDCKSPDCK WEGGTCKD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residue G1 represents a residual non-native residue from affinity tag cleavage. This is the second C-terminal subdomain of the Variant Surface Glycoprotein ILTat1.24 ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5141.820 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 PDB 2JWH . "Structure Of A Glycosylphosphatidylinositol-Anchored Domain From A Trypanosome Variant Surface Glycoprotein" . . . . . 100.00 48 100.00 100.00 1.29e-22 . . . . 15752 1 2 no EMBL CAA39964 . "Variant Surface Glycoprotein [Trypanosoma brucei]" . . . . . 97.92 510 100.00 100.00 8.26e-22 . . . . 15752 1 3 no EMBL CAA40086 . "variant surface glycoprotein ILTat 1.24 [Trypanosoma brucei]" . . . . . 97.92 514 100.00 100.00 4.10e-22 . . . . 15752 1 4 no SP P26329 . "RecName: Full=Variant surface glycoprotein ILTAT 1.24; Short=VSG; Flags: Precursor" . . . . . 97.92 514 100.00 100.00 4.10e-22 . . . . 15752 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 1 421 GLY . 15752 1 2 422 THR . 15752 1 3 423 LYS . 15752 1 4 424 ALA . 15752 1 5 425 SER . 15752 1 6 426 LYS . 15752 1 7 427 SER . 15752 1 8 428 GLY . 15752 1 9 429 VAL . 15752 1 10 430 PRO . 15752 1 11 431 VAL . 15752 1 12 432 THR . 15752 1 13 433 GLN . 15752 1 14 434 THR . 15752 1 15 435 GLN . 15752 1 16 436 THR . 15752 1 17 437 ALA . 15752 1 18 438 GLY . 15752 1 19 439 ALA . 15752 1 20 440 ASP . 15752 1 21 441 THR . 15752 1 22 442 THR . 15752 1 23 443 ALA . 15752 1 24 444 GLU . 15752 1 25 445 LYS . 15752 1 26 446 CYS . 15752 1 27 447 LYS . 15752 1 28 448 GLY . 15752 1 29 449 LYS . 15752 1 30 450 GLY . 15752 1 31 451 GLU . 15752 1 32 452 LYS . 15752 1 33 453 ASP . 15752 1 34 454 CYS . 15752 1 35 455 LYS . 15752 1 36 456 SER . 15752 1 37 457 PRO . 15752 1 38 458 ASP . 15752 1 39 459 CYS . 15752 1 40 460 LYS . 15752 1 41 461 TRP . 15752 1 42 462 GLU . 15752 1 43 463 GLY . 15752 1 44 464 GLY . 15752 1 45 465 THR . 15752 1 46 466 CYS . 15752 1 47 467 LYS . 15752 1 48 468 ASP . 15752 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 15752 1 . THR 2 2 15752 1 . LYS 3 3 15752 1 . ALA 4 4 15752 1 . SER 5 5 15752 1 . LYS 6 6 15752 1 . SER 7 7 15752 1 . GLY 8 8 15752 1 . VAL 9 9 15752 1 . PRO 10 10 15752 1 . VAL 11 11 15752 1 . THR 12 12 15752 1 . GLN 13 13 15752 1 . THR 14 14 15752 1 . GLN 15 15 15752 1 . THR 16 16 15752 1 . ALA 17 17 15752 1 . GLY 18 18 15752 1 . ALA 19 19 15752 1 . ASP 20 20 15752 1 . THR 21 21 15752 1 . THR 22 22 15752 1 . ALA 23 23 15752 1 . GLU 24 24 15752 1 . LYS 25 25 15752 1 . CYS 26 26 15752 1 . LYS 27 27 15752 1 . GLY 28 28 15752 1 . LYS 29 29 15752 1 . GLY 30 30 15752 1 . GLU 31 31 15752 1 . LYS 32 32 15752 1 . ASP 33 33 15752 1 . CYS 34 34 15752 1 . LYS 35 35 15752 1 . SER 36 36 15752 1 . PRO 37 37 15752 1 . ASP 38 38 15752 1 . CYS 39 39 15752 1 . LYS 40 40 15752 1 . TRP 41 41 15752 1 . GLU 42 42 15752 1 . GLY 43 43 15752 1 . GLY 44 44 15752 1 . THR 45 45 15752 1 . CYS 46 46 15752 1 . LYS 47 47 15752 1 . ASP 48 48 15752 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 15752 _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 $Variant_Surface_Glycoprotein_ILTat1.24 . 5691 organism . 'Trypanosoma brucei' 'Trypanosoma brucei' . . Eukaryota . Trypanosoma brucei . . . . . . . . . . . . . . . . . . . . . 15752 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 15752 _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 $Variant_Surface_Glycoprotein_ILTat1.24 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 trxB' . . . . . . . . . . . . . . . pET15b . . . . . . 15752 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15752 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'ILTat1.24 C2-domain' 'natural abundance' . . 1 $Variant_Surface_Glycoprotein_ILTat1.24 . . 0.5 . . mM . . . . 15752 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15752 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 15752 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 15752 1 5 D2O . . . . . . . 10 . . % . . . . 15752 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15752 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 15752 _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 pH 6.0 . pH 15752 1 pressure 1 . atm 15752 1 temperature 298 . K 15752 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 15752 _Software.ID 1 _Software.Name AZARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 15752 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15752 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 15752 _Software.ID 2 _Software.Name ANSIG _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 15752 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15752 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15752 _Software.ID 3 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15752 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15752 3 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 15752 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15752 _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 Bruker DRX . 500 . . . 15752 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 15752 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15752 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 15752 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 15752 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 15752 _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-1H NOESY' . . . 15752 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 3 3 LYS H H 1 8.388445 0.0 . . . . . . 423 LYS H . 15752 1 2 . 1 1 3 3 LYS HA H 1 4.225 0.0 . . . . . . 423 LYS HA . 15752 1 3 . 1 1 3 3 LYS HB2 H 1 1.7319 0.0 . . . . . . 423 LYS HB1 . 15752 1 4 . 1 1 3 3 LYS HB3 H 1 1.654 0.0 . . . . . . 423 LYS HB2 . 15752 1 5 . 1 1 3 3 LYS HD2 H 1 1.582225 0.0 . . . . . . 423 LYS QD . 15752 1 6 . 1 1 3 3 LYS HD3 H 1 1.582225 0.0 . . . . . . 423 LYS QD . 15752 1 7 . 1 1 3 3 LYS HE2 H 1 2.899219 0.0 . . . . . . 423 LYS QE . 15752 1 8 . 1 1 3 3 LYS HE3 H 1 2.899219 0.0 . . . . . . 423 LYS QE . 15752 1 9 . 1 1 3 3 LYS HG2 H 1 1.347677 0.0 . . . . . . 423 LYS QG . 15752 1 10 . 1 1 3 3 LYS HG3 H 1 1.347677 0.0 . . . . . . 423 LYS QG . 15752 1 11 . 1 1 5 5 SER H H 1 8.21991 0.0 . . . . . . 425 SER H . 15752 1 12 . 1 1 5 5 SER HA H 1 4.336339 0.0 . . . . . . 425 SER HA . 15752 1 13 . 1 1 5 5 SER HB2 H 1 3.768259 0.0 . . . . . . 425 SER QB . 15752 1 14 . 1 1 5 5 SER HB3 H 1 3.768259 0.0 . . . . . . 425 SER QB . 15752 1 15 . 1 1 6 6 LYS H H 1 8.327222 0.0 . . . . . . 426 LYS H . 15752 1 16 . 1 1 6 6 LYS HA H 1 4.269 0.0 . . . . . . 426 LYS HA . 15752 1 17 . 1 1 6 6 LYS HB2 H 1 1.775753 0.0 . . . . . . 426 LYS QB . 15752 1 18 . 1 1 6 6 LYS HB3 H 1 1.775753 0.0 . . . . . . 426 LYS QB . 15752 1 19 . 1 1 6 6 LYS HD2 H 1 1.653044 0.0 . . . . . . 426 LYS QD . 15752 1 20 . 1 1 6 6 LYS HD3 H 1 1.653044 0.0 . . . . . . 426 LYS QD . 15752 1 21 . 1 1 6 6 LYS HE2 H 1 2.89487 0.0 . . . . . . 426 LYS QE . 15752 1 22 . 1 1 6 6 LYS HE3 H 1 2.89487 0.0 . . . . . . 426 LYS QE . 15752 1 23 . 1 1 6 6 LYS HG2 H 1 1.330447 0.0 . . . . . . 426 LYS QG . 15752 1 24 . 1 1 6 6 LYS HG3 H 1 1.330447 0.0 . . . . . . 426 LYS QG . 15752 1 25 . 1 1 7 7 SER H H 1 8.235 0.0 . . . . . . 427 SER H . 15752 1 26 . 1 1 7 7 SER HA H 1 4.342647 0.0 . . . . . . 427 SER HA . 15752 1 27 . 1 1 7 7 SER HB2 H 1 3.772052 0.0 . . . . . . 427 SER QB . 15752 1 28 . 1 1 7 7 SER HB3 H 1 3.772052 0.0 . . . . . . 427 SER QB . 15752 1 29 . 1 1 8 8 GLY H H 1 8.296894 0.0 . . . . . . 428 GLY H . 15752 1 30 . 1 1 8 8 GLY HA2 H 1 3.857 0.0 . . . . . . 428 GLY QA . 15752 1 31 . 1 1 8 8 GLY HA3 H 1 3.857 0.0 . . . . . . 428 GLY QA . 15752 1 32 . 1 1 9 9 VAL H H 1 7.813 0.0 . . . . . . 429 VAL H . 15752 1 33 . 1 1 9 9 VAL HA H 1 4.322 0.0 . . . . . . 429 VAL HA . 15752 1 34 . 1 1 9 9 VAL HB H 1 1.955 0.0 . . . . . . 429 VAL HB . 15752 1 35 . 1 1 9 9 VAL HG11 H 1 0.865 0.0 . . . . . . 429 VAL HG1 . 15752 1 36 . 1 1 9 9 VAL HG12 H 1 0.865 0.0 . . . . . . 429 VAL HG1 . 15752 1 37 . 1 1 9 9 VAL HG13 H 1 0.865 0.0 . . . . . . 429 VAL HG1 . 15752 1 38 . 1 1 9 9 VAL HG21 H 1 0.804 0.0 . . . . . . 429 VAL HG2 . 15752 1 39 . 1 1 9 9 VAL HG22 H 1 0.804 0.0 . . . . . . 429 VAL HG2 . 15752 1 40 . 1 1 9 9 VAL HG23 H 1 0.804 0.0 . . . . . . 429 VAL HG2 . 15752 1 41 . 1 1 10 10 PRO HA H 1 4.351 0.0 . . . . . . 430 PRO HA . 15752 1 42 . 1 1 10 10 PRO HB2 H 1 2.185 0.0 . . . . . . 430 PRO HB1 . 15752 1 43 . 1 1 10 10 PRO HB3 H 1 1.758 0.0 . . . . . . 430 PRO HB2 . 15752 1 44 . 1 1 10 10 PRO HD2 H 1 3.783 0.0 . . . . . . 430 PRO HD1 . 15752 1 45 . 1 1 10 10 PRO HD3 H 1 3.571 0.0 . . . . . . 430 PRO HD2 . 15752 1 46 . 1 1 10 10 PRO HG2 H 1 1.919 0.0 . . . . . . 430 PRO QG . 15752 1 47 . 1 1 10 10 PRO HG3 H 1 1.919 0.0 . . . . . . 430 PRO QG . 15752 1 48 . 1 1 11 11 VAL H H 1 8.213 0.0 . . . . . . 431 VAL H . 15752 1 49 . 1 1 11 11 VAL HA H 1 4.019 0.0 . . . . . . 431 VAL HA . 15752 1 50 . 1 1 11 11 VAL HB H 1 1.974 0.0 . . . . . . 431 VAL HB . 15752 1 51 . 1 1 11 11 VAL HG21 H 1 0.857 0.0 . . . . . . 431 VAL HG2 . 15752 1 52 . 1 1 11 11 VAL HG22 H 1 0.857 0.0 . . . . . . 431 VAL HG2 . 15752 1 53 . 1 1 11 11 VAL HG23 H 1 0.857 0.0 . . . . . . 431 VAL HG2 . 15752 1 54 . 1 1 12 12 THR H H 1 8.064 0.0 . . . . . . 432 THR H . 15752 1 55 . 1 1 12 12 THR HA H 1 4.222106 0.0 . . . . . . 432 THR HA . 15752 1 56 . 1 1 12 12 THR HB H 1 4.087 0.0 . . . . . . 432 THR HB . 15752 1 57 . 1 1 12 12 THR HG21 H 1 1.091841 0.0 . . . . . . 432 THR HG2 . 15752 1 58 . 1 1 12 12 THR HG22 H 1 1.091841 0.0 . . . . . . 432 THR HG2 . 15752 1 59 . 1 1 12 12 THR HG23 H 1 1.091841 0.0 . . . . . . 432 THR HG2 . 15752 1 60 . 1 1 13 13 GLN H H 1 8.337 0.0 . . . . . . 433 GLN H . 15752 1 61 . 1 1 13 13 GLN HA H 1 4.332642 0.0 . . . . . . 433 GLN HA . 15752 1 62 . 1 1 13 13 GLN HB2 H 1 2.006 0.0 . . . . . . 433 GLN HB1 . 15752 1 63 . 1 1 13 13 GLN HB3 H 1 1.89192 0.0 . . . . . . 433 GLN HB2 . 15752 1 64 . 1 1 13 13 GLN HE21 H 1 7.425764 0.0 . . . . . . 433 GLN HE21 . 15752 1 65 . 1 1 13 13 GLN HE22 H 1 6.755024 0.0 . . . . . . 433 GLN HE22 . 15752 1 66 . 1 1 13 13 GLN HG2 H 1 2.263255 0.0 . . . . . . 433 GLN QG . 15752 1 67 . 1 1 13 13 GLN HG3 H 1 2.263255 0.0 . . . . . . 433 GLN QG . 15752 1 68 . 1 1 14 14 THR H H 1 8.134 0.0 . . . . . . 434 THR H . 15752 1 69 . 1 1 14 14 THR HA H 1 4.198 0.0 . . . . . . 434 THR HA . 15752 1 70 . 1 1 14 14 THR HB H 1 4.09 0.0 . . . . . . 434 THR HB . 15752 1 71 . 1 1 14 14 THR HG21 H 1 1.08 0.0 . . . . . . 434 THR HG2 . 15752 1 72 . 1 1 14 14 THR HG22 H 1 1.08 0.0 . . . . . . 434 THR HG2 . 15752 1 73 . 1 1 14 14 THR HG23 H 1 1.08 0.0 . . . . . . 434 THR HG2 . 15752 1 74 . 1 1 15 15 GLN H H 1 8.373 0.0 . . . . . . 435 GLN H . 15752 1 75 . 1 1 15 15 GLN HA H 1 4.332 0.0 . . . . . . 435 GLN HA . 15752 1 76 . 1 1 15 15 GLN HB2 H 1 2.004 0.0 . . . . . . 435 GLN HB1 . 15752 1 77 . 1 1 15 15 GLN HB3 H 1 1.921 0.0 . . . . . . 435 GLN HB2 . 15752 1 78 . 1 1 15 15 GLN HE21 H 1 7.424142 0.0 . . . . . . 435 GLN HE21 . 15752 1 79 . 1 1 15 15 GLN HE22 H 1 6.752135 0.0 . . . . . . 435 GLN HE22 . 15752 1 80 . 1 1 15 15 GLN HG2 H 1 2.269866 0.0 . . . . . . 435 GLN QG . 15752 1 81 . 1 1 15 15 GLN HG3 H 1 2.269866 0.0 . . . . . . 435 GLN QG . 15752 1 82 . 1 1 16 16 THR H H 1 8.127364 0.0 . . . . . . 436 THR H . 15752 1 83 . 1 1 16 16 THR HA H 1 4.206944 0.0 . . . . . . 436 THR HA . 15752 1 84 . 1 1 16 16 THR HB H 1 4.096 0.0 . . . . . . 436 THR HB . 15752 1 85 . 1 1 16 16 THR HG21 H 1 1.082 0.0 . . . . . . 436 THR HG2 . 15752 1 86 . 1 1 16 16 THR HG22 H 1 1.082 0.0 . . . . . . 436 THR HG2 . 15752 1 87 . 1 1 16 16 THR HG23 H 1 1.082 0.0 . . . . . . 436 THR HG2 . 15752 1 88 . 1 1 17 17 ALA H H 1 8.306 0.0 . . . . . . 437 ALA H . 15752 1 89 . 1 1 17 17 ALA HA H 1 4.239218 0.0 . . . . . . 437 ALA HA . 15752 1 90 . 1 1 17 17 ALA HB1 H 1 1.296 0.0 . . . . . . 437 ALA HB . 15752 1 91 . 1 1 17 17 ALA HB2 H 1 1.296 0.0 . . . . . . 437 ALA HB . 15752 1 92 . 1 1 17 17 ALA HB3 H 1 1.296 0.0 . . . . . . 437 ALA HB . 15752 1 93 . 1 1 18 18 GLY H H 1 8.284767 0.0 . . . . . . 438 GLY H . 15752 1 94 . 1 1 18 18 GLY HA2 H 1 3.839 0.0 . . . . . . 438 GLY QA . 15752 1 95 . 1 1 18 18 GLY HA3 H 1 3.839 0.0 . . . . . . 438 GLY QA . 15752 1 96 . 1 1 19 19 ALA H H 1 8.056 0.0 . . . . . . 439 ALA H . 15752 1 97 . 1 1 19 19 ALA HA H 1 4.227223 0.0 . . . . . . 439 ALA HA . 15752 1 98 . 1 1 19 19 ALA HB1 H 1 1.272 0.0 . . . . . . 439 ALA HB . 15752 1 99 . 1 1 19 19 ALA HB2 H 1 1.272 0.0 . . . . . . 439 ALA HB . 15752 1 100 . 1 1 19 19 ALA HB3 H 1 1.272 0.0 . . . . . . 439 ALA HB . 15752 1 101 . 1 1 20 20 ASP H H 1 8.325 0.0 . . . . . . 440 ASP H . 15752 1 102 . 1 1 20 20 ASP HA H 1 4.56707 0.0 . . . . . . 440 ASP HA . 15752 1 103 . 1 1 20 20 ASP HB2 H 1 2.629 0.0 . . . . . . 440 ASP HB1 . 15752 1 104 . 1 1 20 20 ASP HB3 H 1 2.557 0.0 . . . . . . 440 ASP HB2 . 15752 1 105 . 1 1 21 21 THR H H 1 8.067 0.0 . . . . . . 441 THR H . 15752 1 106 . 1 1 21 21 THR HA H 1 4.3 0.0 . . . . . . 441 THR HA . 15752 1 107 . 1 1 21 21 THR HB H 1 4.234752 0.0 . . . . . . 441 THR HB . 15752 1 108 . 1 1 21 21 THR HG21 H 1 1.101 0.0 . . . . . . 441 THR HG2 . 15752 1 109 . 1 1 21 21 THR HG22 H 1 1.101 0.0 . . . . . . 441 THR HG2 . 15752 1 110 . 1 1 21 21 THR HG23 H 1 1.101 0.0 . . . . . . 441 THR HG2 . 15752 1 111 . 1 1 22 22 THR H H 1 8.130549 0.0 . . . . . . 442 THR H . 15752 1 112 . 1 1 22 22 THR HA H 1 4.176358 0.0 . . . . . . 442 THR HA . 15752 1 113 . 1 1 22 22 THR HB H 1 4.115011 0.0 . . . . . . 442 THR HB . 15752 1 114 . 1 1 22 22 THR HG21 H 1 1.124 0.0 . . . . . . 442 THR HG2 . 15752 1 115 . 1 1 22 22 THR HG22 H 1 1.124 0.0 . . . . . . 442 THR HG2 . 15752 1 116 . 1 1 22 22 THR HG23 H 1 1.124 0.0 . . . . . . 442 THR HG2 . 15752 1 117 . 1 1 23 23 ALA H H 1 8.147 0.0 . . . . . . 443 ALA H . 15752 1 118 . 1 1 23 23 ALA HA H 1 4.179 0.0 . . . . . . 443 ALA HA . 15752 1 119 . 1 1 23 23 ALA HB1 H 1 1.282 0.0 . . . . . . 443 ALA HB . 15752 1 120 . 1 1 23 23 ALA HB2 H 1 1.282 0.0 . . . . . . 443 ALA HB . 15752 1 121 . 1 1 23 23 ALA HB3 H 1 1.282 0.0 . . . . . . 443 ALA HB . 15752 1 122 . 1 1 24 24 GLU H H 1 8.193 0.0 . . . . . . 444 GLU H . 15752 1 123 . 1 1 24 24 GLU HA H 1 4.206 0.0 . . . . . . 444 GLU HA . 15752 1 124 . 1 1 24 24 GLU HB2 H 1 1.974 0.0 . . . . . . 444 GLU HB1 . 15752 1 125 . 1 1 24 24 GLU HB3 H 1 1.857 0.0 . . . . . . 444 GLU HB2 . 15752 1 126 . 1 1 24 24 GLU HG2 H 1 2.196 0.0 . . . . . . 444 GLU QG . 15752 1 127 . 1 1 24 24 GLU HG3 H 1 2.196 0.0 . . . . . . 444 GLU QG . 15752 1 128 . 1 1 25 25 LYS H H 1 8.525 0.0 . . . . . . 445 LYS H . 15752 1 129 . 1 1 25 25 LYS HA H 1 4.088 0.0 . . . . . . 445 LYS HA . 15752 1 130 . 1 1 25 25 LYS HB2 H 1 1.792 0.0 . . . . . . 445 LYS QB . 15752 1 131 . 1 1 25 25 LYS HB3 H 1 1.792 0.0 . . . . . . 445 LYS QB . 15752 1 132 . 1 1 25 25 LYS HD2 H 1 1.586 0.0 . . . . . . 445 LYS QD . 15752 1 133 . 1 1 25 25 LYS HD3 H 1 1.586 0.0 . . . . . . 445 LYS QD . 15752 1 134 . 1 1 25 25 LYS HE2 H 1 2.908164 0.0 . . . . . . 445 LYS QE . 15752 1 135 . 1 1 25 25 LYS HE3 H 1 2.908164 0.0 . . . . . . 445 LYS QE . 15752 1 136 . 1 1 25 25 LYS HG2 H 1 1.433 0.0 . . . . . . 445 LYS HG1 . 15752 1 137 . 1 1 25 25 LYS HG3 H 1 1.368 0.0 . . . . . . 445 LYS HG2 . 15752 1 138 . 1 1 26 26 CYS H H 1 8.624 0.0 . . . . . . 446 CYS H . 15752 1 139 . 1 1 26 26 CYS HA H 1 4.56 0.0 . . . . . . 446 CYS HA . 15752 1 140 . 1 1 26 26 CYS HB2 H 1 2.939 0.0 . . . . . . 446 CYS HB1 . 15752 1 141 . 1 1 26 26 CYS HB3 H 1 2.413 0.0 . . . . . . 446 CYS HB2 . 15752 1 142 . 1 1 27 27 LYS H H 1 7.925 0.0 . . . . . . 447 LYS H . 15752 1 143 . 1 1 27 27 LYS HA H 1 4.019 0.0 . . . . . . 447 LYS HA . 15752 1 144 . 1 1 27 27 LYS HB2 H 1 1.63 0.0 . . . . . . 447 LYS HB1 . 15752 1 145 . 1 1 27 27 LYS HB3 H 1 1.586 0.0 . . . . . . 447 LYS HB2 . 15752 1 146 . 1 1 27 27 LYS HD2 H 1 1.45 0.0 . . . . . . 447 LYS QD . 15752 1 147 . 1 1 27 27 LYS HD3 H 1 1.45 0.0 . . . . . . 447 LYS QD . 15752 1 148 . 1 1 27 27 LYS HE2 H 1 2.896 0.0 . . . . . . 447 LYS QE . 15752 1 149 . 1 1 27 27 LYS HE3 H 1 2.896 0.0 . . . . . . 447 LYS QE . 15752 1 150 . 1 1 27 27 LYS HG2 H 1 1.309 0.0 . . . . . . 447 LYS QG . 15752 1 151 . 1 1 27 27 LYS HG3 H 1 1.309 0.0 . . . . . . 447 LYS QG . 15752 1 152 . 1 1 28 28 GLY H H 1 8.873 0.0 . . . . . . 448 GLY H . 15752 1 153 . 1 1 28 28 GLY HA2 H 1 4.094 0.0 . . . . . . 448 GLY HA1 . 15752 1 154 . 1 1 28 28 GLY HA3 H 1 3.665 0.0 . . . . . . 448 GLY HA2 . 15752 1 155 . 1 1 29 29 LYS H H 1 7.462 0.0 . . . . . . 449 LYS H . 15752 1 156 . 1 1 29 29 LYS HA H 1 4.22 0.0 . . . . . . 449 LYS HA . 15752 1 157 . 1 1 29 29 LYS HB2 H 1 2.121 0.0 . . . . . . 449 LYS QB . 15752 1 158 . 1 1 29 29 LYS HB3 H 1 2.121 0.0 . . . . . . 449 LYS QB . 15752 1 159 . 1 1 29 29 LYS HD2 H 1 1.453 0.0 . . . . . . 449 LYS HD1 . 15752 1 160 . 1 1 29 29 LYS HD3 H 1 1.225 0.0 . . . . . . 449 LYS HD2 . 15752 1 161 . 1 1 29 29 LYS HE2 H 1 2.942 0.0 . . . . . . 449 LYS HE1 . 15752 1 162 . 1 1 29 29 LYS HE3 H 1 1.686 0.0 . . . . . . 449 LYS HE2 . 15752 1 163 . 1 1 29 29 LYS HG2 H 1 1.542 0.0 . . . . . . 449 LYS QG . 15752 1 164 . 1 1 29 29 LYS HG3 H 1 1.542 0.0 . . . . . . 449 LYS QG . 15752 1 165 . 1 1 30 30 GLY H H 1 8.669 0.0 . . . . . . 450 GLY H . 15752 1 166 . 1 1 30 30 GLY HA2 H 1 4.212 0.0 . . . . . . 450 GLY HA1 . 15752 1 167 . 1 1 30 30 GLY HA3 H 1 3.563 0.0 . . . . . . 450 GLY HA2 . 15752 1 168 . 1 1 31 31 GLU H H 1 7.724 0.0 . . . . . . 451 GLU H . 15752 1 169 . 1 1 31 31 GLU HA H 1 1.968 0.0 . . . . . . 451 GLU HA . 15752 1 170 . 1 1 31 31 GLU HB2 H 1 1.018 0.0 . . . . . . 451 GLU HB1 . 15752 1 171 . 1 1 31 31 GLU HB3 H 1 0.556 0.0 . . . . . . 451 GLU HB2 . 15752 1 172 . 1 1 31 31 GLU HG2 H 1 1.191 0.0 . . . . . . 451 GLU QG . 15752 1 173 . 1 1 31 31 GLU HG3 H 1 1.191 0.0 . . . . . . 451 GLU QG . 15752 1 174 . 1 1 32 32 LYS H H 1 8.012 0.0 . . . . . . 452 LYS H . 15752 1 175 . 1 1 32 32 LYS HA H 1 3.712 0.0 . . . . . . 452 LYS HA . 15752 1 176 . 1 1 32 32 LYS HB2 H 1 1.543 0.0 . . . . . . 452 LYS QB . 15752 1 177 . 1 1 32 32 LYS HB3 H 1 1.543 0.0 . . . . . . 452 LYS QB . 15752 1 178 . 1 1 32 32 LYS HD2 H 1 1.435 0.0 . . . . . . 452 LYS QD . 15752 1 179 . 1 1 32 32 LYS HD3 H 1 1.435 0.0 . . . . . . 452 LYS QD . 15752 1 180 . 1 1 32 32 LYS HE2 H 1 2.810293 0.0 . . . . . . 452 LYS QE . 15752 1 181 . 1 1 32 32 LYS HE3 H 1 2.810293 0.0 . . . . . . 452 LYS QE . 15752 1 182 . 1 1 32 32 LYS HG2 H 1 1.192 0.0 . . . . . . 452 LYS HG1 . 15752 1 183 . 1 1 32 32 LYS HG3 H 1 1.127 0.0 . . . . . . 452 LYS HG2 . 15752 1 184 . 1 1 33 33 ASP H H 1 7.057 0.0 . . . . . . 453 ASP H . 15752 1 185 . 1 1 33 33 ASP HA H 1 4.67767 0.0 . . . . . . 453 ASP HA . 15752 1 186 . 1 1 33 33 ASP HB2 H 1 2.745 0.0 . . . . . . 453 ASP HB1 . 15752 1 187 . 1 1 33 33 ASP HB3 H 1 2.252 0.0 . . . . . . 453 ASP HB2 . 15752 1 188 . 1 1 34 34 CYS H H 1 7.329 0.0 . . . . . . 454 CYS H . 15752 1 189 . 1 1 34 34 CYS HA H 1 4.35 0.0 . . . . . . 454 CYS HA . 15752 1 190 . 1 1 34 34 CYS HB2 H 1 3.218 0.0 . . . . . . 454 CYS HB1 . 15752 1 191 . 1 1 34 34 CYS HB3 H 1 2.563 0.0 . . . . . . 454 CYS HB2 . 15752 1 192 . 1 1 35 35 LYS H H 1 7.892 0.0 . . . . . . 455 LYS H . 15752 1 193 . 1 1 35 35 LYS HA H 1 4.457 0.0 . . . . . . 455 LYS HA . 15752 1 194 . 1 1 35 35 LYS HB2 H 1 1.772 0.0 . . . . . . 455 LYS QB . 15752 1 195 . 1 1 35 35 LYS HB3 H 1 1.772 0.0 . . . . . . 455 LYS QB . 15752 1 196 . 1 1 35 35 LYS HD2 H 1 1.63 0.0 . . . . . . 455 LYS QD . 15752 1 197 . 1 1 35 35 LYS HD3 H 1 1.63 0.0 . . . . . . 455 LYS QD . 15752 1 198 . 1 1 35 35 LYS HE2 H 1 2.924427 0.0 . . . . . . 455 LYS QE . 15752 1 199 . 1 1 35 35 LYS HE3 H 1 2.924427 0.0 . . . . . . 455 LYS QE . 15752 1 200 . 1 1 35 35 LYS HG2 H 1 1.211 0.0 . . . . . . 455 LYS QG . 15752 1 201 . 1 1 35 35 LYS HG3 H 1 1.211 0.0 . . . . . . 455 LYS QG . 15752 1 202 . 1 1 36 36 SER H H 1 8.47 0.0 . . . . . . 456 SER H . 15752 1 203 . 1 1 36 36 SER HA H 1 4.624 0.0 . . . . . . 456 SER HA . 15752 1 204 . 1 1 36 36 SER HB2 H 1 3.879 0.0 . . . . . . 456 SER QB . 15752 1 205 . 1 1 36 36 SER HB3 H 1 3.879 0.0 . . . . . . 456 SER QB . 15752 1 206 . 1 1 37 37 PRO HA H 1 4.723 0.0 . . . . . . 457 PRO HA . 15752 1 207 . 1 1 37 37 PRO HB2 H 1 2.153 0.0 . . . . . . 457 PRO QB . 15752 1 208 . 1 1 37 37 PRO HB3 H 1 2.153 0.0 . . . . . . 457 PRO QB . 15752 1 209 . 1 1 37 37 PRO HD2 H 1 3.573 0.0 . . . . . . 457 PRO HD1 . 15752 1 210 . 1 1 37 37 PRO HD3 H 1 3.42 0.0 . . . . . . 457 PRO HD2 . 15752 1 211 . 1 1 37 37 PRO HG2 H 1 1.878 0.0 . . . . . . 457 PRO HG1 . 15752 1 212 . 1 1 37 37 PRO HG3 H 1 1.696 0.0 . . . . . . 457 PRO HG2 . 15752 1 213 . 1 1 38 38 ASP H H 1 8.115 0.0 . . . . . . 458 ASP H . 15752 1 214 . 1 1 38 38 ASP HA H 1 4.23 0.0 . . . . . . 458 ASP HA . 15752 1 215 . 1 1 38 38 ASP HB2 H 1 2.676 0.0 . . . . . . 458 ASP HB1 . 15752 1 216 . 1 1 38 38 ASP HB3 H 1 2.585 0.0 . . . . . . 458 ASP HB2 . 15752 1 217 . 1 1 39 39 CYS H H 1 7.993 0.0 . . . . . . 459 CYS H . 15752 1 218 . 1 1 39 39 CYS HA H 1 5.259 0.0 . . . . . . 459 CYS HA . 15752 1 219 . 1 1 39 39 CYS HB2 H 1 3.203 0.0 . . . . . . 459 CYS HB1 . 15752 1 220 . 1 1 39 39 CYS HB3 H 1 2.317 0.0 . . . . . . 459 CYS HB2 . 15752 1 221 . 1 1 40 40 LYS H H 1 9.018 0.0 . . . . . . 460 LYS H . 15752 1 222 . 1 1 40 40 LYS HA H 1 4.441 0.0 . . . . . . 460 LYS HA . 15752 1 223 . 1 1 40 40 LYS HB2 H 1 1.57 0.0 . . . . . . 460 LYS QB . 15752 1 224 . 1 1 40 40 LYS HB3 H 1 1.57 0.0 . . . . . . 460 LYS QB . 15752 1 225 . 1 1 40 40 LYS HD2 H 1 1.49 0.0 . . . . . . 460 LYS QD . 15752 1 226 . 1 1 40 40 LYS HD3 H 1 1.49 0.0 . . . . . . 460 LYS QD . 15752 1 227 . 1 1 40 40 LYS HE2 H 1 2.76808 0.0 . . . . . . 460 LYS QE . 15752 1 228 . 1 1 40 40 LYS HE3 H 1 2.76808 0.0 . . . . . . 460 LYS QE . 15752 1 229 . 1 1 40 40 LYS HG2 H 1 1.188 0.0 . . . . . . 460 LYS QG . 15752 1 230 . 1 1 40 40 LYS HG3 H 1 1.188 0.0 . . . . . . 460 LYS QG . 15752 1 231 . 1 1 41 41 TRP H H 1 8.511 0.0 . . . . . . 461 TRP H . 15752 1 232 . 1 1 41 41 TRP HA H 1 5.205 0.0 . . . . . . 461 TRP HA . 15752 1 233 . 1 1 41 41 TRP HB2 H 1 3.245 0.0 . . . . . . 461 TRP HB1 . 15752 1 234 . 1 1 41 41 TRP HB3 H 1 2.814 0.0 . . . . . . 461 TRP HB2 . 15752 1 235 . 1 1 41 41 TRP HD1 H 1 6.994 0.0 . . . . . . 461 TRP HD1 . 15752 1 236 . 1 1 41 41 TRP HE1 H 1 9.737 0.0 . . . . . . 461 TRP HE1 . 15752 1 237 . 1 1 41 41 TRP HE3 H 1 7.337 0.0 . . . . . . 461 TRP HE3 . 15752 1 238 . 1 1 41 41 TRP HH2 H 1 7.01 0.0 . . . . . . 461 TRP HH2 . 15752 1 239 . 1 1 41 41 TRP HZ2 H 1 7.234 0.0 . . . . . . 461 TRP HZ2 . 15752 1 240 . 1 1 41 41 TRP HZ3 H 1 7.107 0.0 . . . . . . 461 TRP HZ3 . 15752 1 241 . 1 1 42 42 GLU H H 1 8.31 0.0 . . . . . . 462 GLU H . 15752 1 242 . 1 1 42 42 GLU HA H 1 4.308 0.0 . . . . . . 462 GLU HA . 15752 1 243 . 1 1 42 42 GLU HB2 H 1 1.601 0.0 . . . . . . 462 GLU QB . 15752 1 244 . 1 1 42 42 GLU HB3 H 1 1.601 0.0 . . . . . . 462 GLU QB . 15752 1 245 . 1 1 42 42 GLU HG2 H 1 1.959 0.0 . . . . . . 462 GLU HG1 . 15752 1 246 . 1 1 42 42 GLU HG3 H 1 1.868702 0.0 . . . . . . 462 GLU HG2 . 15752 1 247 . 1 1 43 43 GLY H H 1 8.73 0.0 . . . . . . 463 GLY H . 15752 1 248 . 1 1 43 43 GLY HA2 H 1 3.569 0.0 . . . . . . 463 GLY QA . 15752 1 249 . 1 1 43 43 GLY HA3 H 1 3.569 0.0 . . . . . . 463 GLY QA . 15752 1 250 . 1 1 44 44 GLY H H 1 7.73 0.0 . . . . . . 464 GLY H . 15752 1 251 . 1 1 44 44 GLY HA2 H 1 3.713 0.0 . . . . . . 464 GLY HA1 . 15752 1 252 . 1 1 44 44 GLY HA3 H 1 3.139 0.0 . . . . . . 464 GLY HA2 . 15752 1 253 . 1 1 45 45 THR H H 1 6.343 0.0 . . . . . . 465 THR H . 15752 1 254 . 1 1 45 45 THR HA H 1 3.821 0.0 . . . . . . 465 THR HA . 15752 1 255 . 1 1 45 45 THR HB H 1 3.633 0.0 . . . . . . 465 THR HB . 15752 1 256 . 1 1 45 45 THR HG21 H 1 0.863 0.0 . . . . . . 465 THR HG2 . 15752 1 257 . 1 1 45 45 THR HG22 H 1 0.863 0.0 . . . . . . 465 THR HG2 . 15752 1 258 . 1 1 45 45 THR HG23 H 1 0.863 0.0 . . . . . . 465 THR HG2 . 15752 1 259 . 1 1 46 46 CYS H H 1 8.406 0.0 . . . . . . 466 CYS H . 15752 1 260 . 1 1 46 46 CYS HA H 1 5.281 0.0 . . . . . . 466 CYS HA . 15752 1 261 . 1 1 46 46 CYS HB2 H 1 3.44 0.0 . . . . . . 466 CYS HB1 . 15752 1 262 . 1 1 46 46 CYS HB3 H 1 3.08 0.0 . . . . . . 466 CYS HB2 . 15752 1 263 . 1 1 47 47 LYS H H 1 9.363 0.0 . . . . . . 467 LYS H . 15752 1 264 . 1 1 47 47 LYS HA H 1 4.547 0.0 . . . . . . 467 LYS HA . 15752 1 265 . 1 1 47 47 LYS HB2 H 1 1.816 0.0 . . . . . . 467 LYS HB1 . 15752 1 266 . 1 1 47 47 LYS HB3 H 1 1.697 0.0 . . . . . . 467 LYS HB2 . 15752 1 267 . 1 1 47 47 LYS HD2 H 1 1.484 0.0 . . . . . . 467 LYS QD . 15752 1 268 . 1 1 47 47 LYS HD3 H 1 1.484 0.0 . . . . . . 467 LYS QD . 15752 1 269 . 1 1 47 47 LYS HE2 H 1 2.745 0.0 . . . . . . 467 LYS QE . 15752 1 270 . 1 1 47 47 LYS HE3 H 1 2.745 0.0 . . . . . . 467 LYS QE . 15752 1 271 . 1 1 47 47 LYS HG2 H 1 1.335 0.0 . . . . . . 467 LYS HG1 . 15752 1 272 . 1 1 47 47 LYS HG3 H 1 1.23 0.0 . . . . . . 467 LYS HG2 . 15752 1 273 . 1 1 48 48 ASP H H 1 7.69 0.0 . . . . . . 468 ASP H . 15752 1 274 . 1 1 48 48 ASP HA H 1 4.626 0.0 . . . . . . 468 ASP HA . 15752 1 275 . 1 1 48 48 ASP HB2 H 1 2.579 0.0 . . . . . . 468 ASP HB1 . 15752 1 276 . 1 1 48 48 ASP HB3 H 1 2.446 0.0 . . . . . . 468 ASP HB2 . 15752 1 stop_ save_