data_2272 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2272 _Entry.Title ; Immunogenic Peptides Corresponding to the Dominant Antigenic Region Alanine-597 to Cysteine-619 in the Transmembrane Protein of Simian Immunodeficiency Virus Have a Propensity To Fold in Aqueous Solution ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 H. Dyson . Jane . 2272 2 Erling Norrby . . . 2272 3 Kenway Hoey . . . 2272 4 D. Parks . Elliot . 2272 5 Richard Lerner . A. . 2272 6 Peter Wright . E. . 2272 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2272 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 70 2272 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 . . . 2008-07-10 . revision BMRB 'Updating non-standard residue' 2272 . . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2272 . . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2272 . . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2272 . . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2272 1 . . 2008-03-24 . original author . 2272 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2272 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Dyson, H. Jane, Norrby, Erling, Hoey, Kenway, Parks, D. Elliot, Lerner, Richard A., Wright, Peter E., "Immunogenic Peptides Corresponding to the Dominant Antigenic Region Alanine-597 to Cysteine-619 in the Transmembrane Protein of Simian Immunodeficiency Virus Have a Propensity To Fold in Aqueous Solution," Biochemistry 31 (5), 1458-1463 (1992). ; _Citation.Title ; Immunogenic Peptides Corresponding to the Dominant Antigenic Region Alanine-597 to Cysteine-619 in the Transmembrane Protein of Simian Immunodeficiency Virus Have a Propensity To Fold in Aqueous Solution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 5 _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 1458 _Citation.Page_last 1463 _Citation.Year 1992 _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 H. Dyson . Jane . 2272 1 2 Erling Norrby . . . 2272 1 3 Kenway Hoey . . . 2272 1 4 D. Parks . Elliot . 2272 1 5 Richard Lerner . A. . 2272 1 6 Peter Wright . E. . 2272 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_immunogenic_peptide_A12-9 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_immunogenic_peptide_A12-9 _Assembly.Entry_ID 2272 _Assembly.ID 1 _Assembly.Name 'immunogenic peptide A12-9' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 'immunogenic peptide A12-9' 1 $immunogenic_peptide_A12-9 . . . . . . . . . 2272 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'immunogenic peptide A12-9' system 2272 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_immunogenic_peptide_A12-9 _Entity.Sf_category entity _Entity.Sf_framecode immunogenic_peptide_A12-9 _Entity.Entry_ID 2272 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'immunogenic peptide A12-9' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code LNAWGCAFRQVX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2005-11-24 _Entity.DB_query_revised_last_date 2002-02-02 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'immunogenic peptide A12-9' common 2272 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 . LEU . 2272 1 2 . ASN . 2272 1 3 . ALA . 2272 1 4 . TRP . 2272 1 5 . GLY . 2272 1 6 . CYS . 2272 1 7 . ALA . 2272 1 8 . PHE . 2272 1 9 . ARG . 2272 1 10 . GLN . 2272 1 11 . VAL . 2272 1 12 . SET . 2272 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 2272 _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 $immunogenic_peptide_A12-9 . . . . SIV SIV . . . . SIV . SIVmac . . . . . . . . . . . . . . . . . . . . 2272 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 2272 _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 $immunogenic_peptide_A12-9 . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2272 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SET _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SET _Chem_comp.Entry_ID 2272 _Chem_comp.ID SET _Chem_comp.Provenance PDB _Chem_comp.Name AMINOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SET _Chem_comp.PDB_code SET _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SET _Chem_comp.Number_atoms_all 15 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N2 O2' _Chem_comp.Formula_weight 104.108 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1A7C _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)N)N)O SMILES 'OpenEye OEToolkits' 1.5.0 2272 SET C([C@@H](C(=O)N)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2272 SET InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1 InChI InChI 1.03 2272 SET MGOGKPMIZGEGOZ-REOHCLBHSA-N InChIKey InChI 1.03 2272 SET N[C@@H](CO)C(N)=O SMILES_CANONICAL CACTVS 3.341 2272 SET N[CH](CO)C(N)=O SMILES CACTVS 3.341 2272 SET O=C(N)C(N)CO SMILES ACDLabs 10.04 2272 SET stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-3-hydroxy-propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2272 SET L-serinamide 'SYSTEMATIC NAME' ACDLabs 10.04 2272 SET stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 26.537 . 25.709 . -1.469 . 1.516 0.520 -0.575 1 . 2272 SET CA CA CA CA . C . . S 0 . . . 1 no no . . . . 26.511 . 25.877 . -2.918 . 0.089 0.469 -0.230 2 . 2272 SET CB CB CB CB . C . . N 0 . . . 1 no no . . . . 27.307 . 27.116 . -3.332 . -0.627 -0.503 -1.168 3 . 2272 SET OG OG OG OG . O . . N 0 . . . 1 no no . . . . 27.091 . 27.414 . -4.705 . -0.479 -0.060 -2.518 4 . 2272 SET NT NT NT NT . N . . N 0 . . . 1 no no . . . . 26.146 . 24.068 . -4.455 . -1.115 0.419 1.929 5 . 2272 SET C C C C . C . . N 0 . . . 1 no no . . . . 27.061 . 24.637 . -3.642 . -0.066 0.002 1.193 6 . 2272 SET O O O O . O . . N 0 . . . 1 no no . . . . 28.140 . 24.141 . -3.230 . 0.752 -0.750 1.678 7 . 2272 SET H H H 1HN . H . . N 0 . . . 1 no no . . . . 26.006 . 24.882 . -1.193 . 1.569 0.735 -1.560 8 . 2272 SET H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 26.212 . 26.546 . -0.985 . 1.875 -0.415 -0.464 9 . 2272 SET HA HA HA HA . H . . N 0 . . . 1 no no . . . . 25.445 . 26.009 . -3.217 . -0.345 1.463 -0.336 10 . 2272 SET HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 27.081 . 27.990 . -2.678 . -0.192 -1.497 -1.062 11 . 2272 SET HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.391 . 27.008 . -3.097 . -1.686 -0.541 -0.911 12 . 2272 SET HG HG HG HOG . H . . N 0 . . . 1 no no . . . . 27.585 . 28.183 . -4.962 . -0.945 -0.700 -3.075 13 . 2272 SET HNT1 HNT1 HNT1 1HNT . H . . N 0 . . . 0 no no . . . . 25.270 . 24.470 . -4.789 . -1.215 0.119 2.845 14 . 2272 SET HNT2 HNT2 HNT2 2HNT . H . . N 0 . . . 0 no no . . . . 26.510 . 23.245 . -4.935 . -1.770 1.021 1.541 15 . 2272 SET stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 2272 SET 2 . SING N H no N 2 . 2272 SET 3 . SING N H2 no N 3 . 2272 SET 4 . SING CA CB no N 4 . 2272 SET 5 . SING CA C no N 5 . 2272 SET 6 . SING CA HA no N 6 . 2272 SET 7 . SING CB OG no N 7 . 2272 SET 8 . SING CB HB2 no N 8 . 2272 SET 9 . SING CB HB3 no N 9 . 2272 SET 10 . SING OG HG no N 10 . 2272 SET 11 . SING NT C no N 11 . 2272 SET 12 . SING NT HNT1 no N 12 . 2272 SET 13 . SING NT HNT2 no N 13 . 2272 SET 14 . DOUB C O no N 14 . 2272 SET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2272 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2272 _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 4.41 . n/a 2272 1 temperature 278 . K 2272 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 2272 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2272 _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 . DSS . . . . . ppm 0 . . . . . . . . . . . . 2272 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2272 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 2272 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 LEU HA H 1 3.98 . . 1 . . . . . . . . 2272 1 2 . 1 1 1 1 LEU HB2 H 1 1.67 . . 1 . . . . . . . . 2272 1 3 . 1 1 1 1 LEU HB3 H 1 1.67 . . 1 . . . . . . . . 2272 1 4 . 1 1 1 1 LEU HG H 1 1.61 . . 1 . . . . . . . . 2272 1 5 . 1 1 1 1 LEU HD11 H 1 .93 . . 2 . . . . . . . . 2272 1 6 . 1 1 1 1 LEU HD12 H 1 .93 . . 2 . . . . . . . . 2272 1 7 . 1 1 1 1 LEU HD13 H 1 .93 . . 2 . . . . . . . . 2272 1 8 . 1 1 1 1 LEU HD21 H 1 .91 . . 2 . . . . . . . . 2272 1 9 . 1 1 1 1 LEU HD22 H 1 .91 . . 2 . . . . . . . . 2272 1 10 . 1 1 1 1 LEU HD23 H 1 .91 . . 2 . . . . . . . . 2272 1 11 . 1 1 2 2 ASN H H 1 8.92 . . 1 . . . . . . . . 2272 1 12 . 1 1 2 2 ASN HA H 1 4.64 . . 1 . . . . . . . . 2272 1 13 . 1 1 2 2 ASN HB2 H 1 2.5 . . 2 . . . . . . . . 2272 1 14 . 1 1 2 2 ASN HB3 H 1 2.6 . . 2 . . . . . . . . 2272 1 15 . 1 1 2 2 ASN HD21 H 1 7.02 . . 2 . . . . . . . . 2272 1 16 . 1 1 2 2 ASN HD22 H 1 7.65 . . 2 . . . . . . . . 2272 1 17 . 1 1 3 3 ALA H H 1 8.59 . . 1 . . . . . . . . 2272 1 18 . 1 1 3 3 ALA HA H 1 4.21 . . 1 . . . . . . . . 2272 1 19 . 1 1 3 3 ALA HB1 H 1 1.25 . . 1 . . . . . . . . 2272 1 20 . 1 1 3 3 ALA HB2 H 1 1.25 . . 1 . . . . . . . . 2272 1 21 . 1 1 3 3 ALA HB3 H 1 1.25 . . 1 . . . . . . . . 2272 1 22 . 1 1 4 4 TRP H H 1 8.15 . . 1 . . . . . . . . 2272 1 23 . 1 1 4 4 TRP HA H 1 4.63 . . 1 . . . . . . . . 2272 1 24 . 1 1 4 4 TRP HB2 H 1 3.27 . . 2 . . . . . . . . 2272 1 25 . 1 1 4 4 TRP HB3 H 1 3.33 . . 2 . . . . . . . . 2272 1 26 . 1 1 4 4 TRP HD1 H 1 7.26 . . 1 . . . . . . . . 2272 1 27 . 1 1 4 4 TRP HE1 H 1 10.21 . . 1 . . . . . . . . 2272 1 28 . 1 1 4 4 TRP HE3 H 1 7.61 . . 1 . . . . . . . . 2272 1 29 . 1 1 4 4 TRP HZ2 H 1 7.48 . . 1 . . . . . . . . 2272 1 30 . 1 1 4 4 TRP HZ3 H 1 7.16 . . 1 . . . . . . . . 2272 1 31 . 1 1 4 4 TRP HH2 H 1 7.23 . . 1 . . . . . . . . 2272 1 32 . 1 1 5 5 GLY H H 1 8.26 . . 1 . . . . . . . . 2272 1 33 . 1 1 5 5 GLY HA2 H 1 3.89 . . 2 . . . . . . . . 2272 1 34 . 1 1 5 5 GLY HA3 H 1 3.79 . . 2 . . . . . . . . 2272 1 35 . 1 1 6 6 CYS H H 1 8.19 . . 1 . . . . . . . . 2272 1 36 . 1 1 6 6 CYS HA H 1 4.44 . . 1 . . . . . . . . 2272 1 37 . 1 1 6 6 CYS HB2 H 1 2.88 . . 1 . . . . . . . . 2272 1 38 . 1 1 6 6 CYS HB3 H 1 2.88 . . 1 . . . . . . . . 2272 1 39 . 1 1 7 7 ALA H H 1 8.51 . . 1 . . . . . . . . 2272 1 40 . 1 1 7 7 ALA HA H 1 4.26 . . 1 . . . . . . . . 2272 1 41 . 1 1 7 7 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 2272 1 42 . 1 1 7 7 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 2272 1 43 . 1 1 7 7 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 2272 1 44 . 1 1 8 8 PHE H H 1 8.21 . . 1 . . . . . . . . 2272 1 45 . 1 1 8 8 PHE HA H 1 4.56 . . 1 . . . . . . . . 2272 1 46 . 1 1 8 8 PHE HB2 H 1 3.05 . . 1 . . . . . . . . 2272 1 47 . 1 1 8 8 PHE HB3 H 1 3.05 . . 1 . . . . . . . . 2272 1 48 . 1 1 8 8 PHE HD1 H 1 7.2 . . 1 . . . . . . . . 2272 1 49 . 1 1 8 8 PHE HD2 H 1 7.2 . . 1 . . . . . . . . 2272 1 50 . 1 1 8 8 PHE HE1 H 1 7.33 . . 1 . . . . . . . . 2272 1 51 . 1 1 8 8 PHE HE2 H 1 7.33 . . 1 . . . . . . . . 2272 1 52 . 1 1 8 8 PHE HZ H 1 7.27 . . 1 . . . . . . . . 2272 1 53 . 1 1 9 9 ARG H H 1 8.17 . . 1 . . . . . . . . 2272 1 54 . 1 1 9 9 ARG HA H 1 4.21 . . 1 . . . . . . . . 2272 1 55 . 1 1 9 9 ARG HB2 H 1 1.63 . . 1 . . . . . . . . 2272 1 56 . 1 1 9 9 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 2272 1 57 . 1 1 9 9 ARG HG2 H 1 1.47 . . 1 . . . . . . . . 2272 1 58 . 1 1 9 9 ARG HG3 H 1 1.47 . . 1 . . . . . . . . 2272 1 59 . 1 1 9 9 ARG HD2 H 1 3.1 . . 1 . . . . . . . . 2272 1 60 . 1 1 9 9 ARG HD3 H 1 3.1 . . 1 . . . . . . . . 2272 1 61 . 1 1 9 9 ARG HE H 1 7.17 . . 1 . . . . . . . . 2272 1 62 . 1 1 10 10 GLN H H 1 8.48 . . 1 . . . . . . . . 2272 1 63 . 1 1 10 10 GLN HA H 1 4.26 . . 1 . . . . . . . . 2272 1 64 . 1 1 10 10 GLN HB2 H 1 1.96 . . 2 . . . . . . . . 2272 1 65 . 1 1 10 10 GLN HB3 H 1 2.04 . . 2 . . . . . . . . 2272 1 66 . 1 1 10 10 GLN HG2 H 1 2.34 . . 1 . . . . . . . . 2272 1 67 . 1 1 10 10 GLN HG3 H 1 2.34 . . 1 . . . . . . . . 2272 1 68 . 1 1 10 10 GLN HE21 H 1 6.99 . . 2 . . . . . . . . 2272 1 69 . 1 1 10 10 GLN HE22 H 1 7.66 . . 2 . . . . . . . . 2272 1 70 . 1 1 11 11 VAL H H 1 8.46 . . 1 . . . . . . . . 2272 1 71 . 1 1 11 11 VAL HA H 1 4.15 . . 1 . . . . . . . . 2272 1 72 . 1 1 11 11 VAL HB H 1 2.1 . . 1 . . . . . . . . 2272 1 73 . 1 1 11 11 VAL HG11 H 1 .94 . . 1 . . . . . . . . 2272 1 74 . 1 1 11 11 VAL HG12 H 1 .94 . . 1 . . . . . . . . 2272 1 75 . 1 1 11 11 VAL HG13 H 1 .94 . . 1 . . . . . . . . 2272 1 76 . 1 1 11 11 VAL HG21 H 1 .94 . . 1 . . . . . . . . 2272 1 77 . 1 1 11 11 VAL HG22 H 1 .94 . . 1 . . . . . . . . 2272 1 78 . 1 1 11 11 VAL HG23 H 1 .94 . . 1 . . . . . . . . 2272 1 79 . 1 1 12 12 SET H H 1 8.52 . . 1 . . . . . . . . 2272 1 80 . 1 1 12 12 SET HA H 1 4.41 . . 1 . . . . . . . . 2272 1 81 . 1 1 12 12 SET HB2 H 1 3.85 . . 1 . . . . . . . . 2272 1 82 . 1 1 12 12 SET HB3 H 1 3.85 . . 1 . . . . . . . . 2272 1 stop_ save_