data_19583 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19583 _Entry.Title ; NMR assignment and structure of a peptide derived from the membrane proximal external region of HIV-1 gp41 in the presence of dodecylphosphocholine micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-24 _Entry.Accession_date 2013-10-24 _Entry.Last_release_date 2015-03-23 _Entry.Original_release_date 2015-03-23 _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 'NMR, 20 STRUCTURES' _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 Soraya Serrano . . . 19583 2 Beatriz Apellaniz . . . 19583 3 Nerea Huarte . . . 19583 4 Jose Nieva . L. . 19583 5 'M. Angeles' Jimenez . . . 19583 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' . 19583 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 gp41 protein' . 19583 MPER . 19583 'neutralizing epitope' . 19583 peptide . 19583 'peptide vaccine' . 19583 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19583 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 19583 '1H chemical shifts' 243 19583 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 . . 2015-03-23 2013-10-24 original author . 19583 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19582 'peptide derived from the membrane proximal external region of HIV-1 gp41 in the presence of hexafluoroisopropanol' 19583 PDB 2MG3 'BMRB Entry Tracking System' 19583 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19583 _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 'The Atomic Structure of the HIV-1 gp41 Transmembrane Domain and its Connection to the Inmmunogenic Membrane-proximal External Region' _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 Soraya Serrano . . . 19583 1 2 Beatriz Apellaniz . . . 19583 1 3 Nerea Huarte . . . 19583 1 4 'M. Angeles' Jimenez . . . 19583 1 5 Jose Nieva . L. . 19583 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19583 _Assembly.ID 1 _Assembly.Name 'peptide derived from the membrane proximal external region of HIV-1 gp41' _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 CpreTM 1 $CpreTM A . yes native no no . . . 19583 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CpreTM _Entity.Sf_category entity _Entity.Sf_framecode CpreTM _Entity.Entry_ID 19583 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CpreTM _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 ; KKKNWFDITNWLWYIKLFIM IVGGLVKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The sequence NWFDITNWLWYIKLFIMIVGGLVK corresponds to residues 656-683 of glycoprotein gp41 from HIV. The three N-terminal residues (KKK) and the C-terminal K were added to the native sequence to improve peptide solubility. ; _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 28 _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 3489.345 _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 19582 . CpreTM . . . . . 100.00 28 100.00 100.00 7.98e-09 . . . . 19583 1 2 no PDB 2MG2 . "Nmr Assignment And Structure Of A Peptide Derived From The Membrane Proximal External Region Of Hiv-1 Gp41 In The Presence Of H" . . . . . 100.00 28 100.00 100.00 7.98e-09 . . . . 19583 1 3 no PDB 2MG3 . "Nmr Assignment And Structure Of A Peptide Derived From The Membrane Proximal External Region Of Hiv-1 Gp41 In The Presence Of D" . . . . . 100.00 28 100.00 100.00 7.98e-09 . . . . 19583 1 4 no GB AAC58893 . "envelope glycoprotein [Human immunodeficiency virus 1]" . . . . . 82.14 859 100.00 100.00 4.51e-06 . . . . 19583 1 5 no GB AAD12142 . "envelope glycoprotein [Simian-Human immunodeficiency virus]" . . . . . 82.14 856 100.00 100.00 6.19e-06 . . . . 19583 1 6 no GB AAS72624 . "envelope glycoprotein, partial [Human immunodeficiency virus 1]" . . . . . 50.00 130 100.00 100.00 4.02e+00 . . . . 19583 1 7 no GB AAV28703 . "env [Simian-Human immunodeficiency virus]" . . . . . 82.14 856 100.00 100.00 6.37e-06 . . . . 19583 1 8 no GB AAV39368 . "envelope glycoprotein [Human immunodeficiency virus 1]" . . . . . 71.43 143 100.00 100.00 2.46e-04 . . . . 19583 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 1 LYS . 19583 1 2 2 LYS . 19583 1 3 3 LYS . 19583 1 4 4 ASN . 19583 1 5 5 TRP . 19583 1 6 6 PHE . 19583 1 7 7 ASP . 19583 1 8 8 ILE . 19583 1 9 9 THR . 19583 1 10 10 ASN . 19583 1 11 11 TRP . 19583 1 12 12 LEU . 19583 1 13 13 TRP . 19583 1 14 14 TYR . 19583 1 15 15 ILE . 19583 1 16 16 LYS . 19583 1 17 17 LEU . 19583 1 18 18 PHE . 19583 1 19 19 ILE . 19583 1 20 20 MET . 19583 1 21 21 ILE . 19583 1 22 22 VAL . 19583 1 23 23 GLY . 19583 1 24 24 GLY . 19583 1 25 25 LEU . 19583 1 26 26 VAL . 19583 1 27 27 LYS . 19583 1 28 28 LYS . 19583 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 . LYS 1 1 19583 1 . LYS 2 2 19583 1 . LYS 3 3 19583 1 . ASN 4 4 19583 1 . TRP 5 5 19583 1 . PHE 6 6 19583 1 . ASP 7 7 19583 1 . ILE 8 8 19583 1 . THR 9 9 19583 1 . ASN 10 10 19583 1 . TRP 11 11 19583 1 . LEU 12 12 19583 1 . TRP 13 13 19583 1 . TYR 14 14 19583 1 . ILE 15 15 19583 1 . LYS 16 16 19583 1 . LEU 17 17 19583 1 . PHE 18 18 19583 1 . ILE 19 19 19583 1 . MET 20 20 19583 1 . ILE 21 21 19583 1 . VAL 22 22 19583 1 . GLY 23 23 19583 1 . GLY 24 24 19583 1 . LEU 25 25 19583 1 . VAL 26 26 19583 1 . LYS 27 27 19583 1 . LYS 28 28 19583 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 19583 _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 $CpreTM . 12721 virus . 'Human immunodeficiency virus' HIV . . Viruses . Lentivirus 'Human immunodeficiency virus' . . . . . . . . . . . . . . . . . . . . . 19583 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 19583 _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 $CpreTM . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19583 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19583 _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 CpreTM 'natural abundance' . . 1 $CpreTM . . 0.5 . . mM . . . . 19583 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19583 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19583 1 4 DPC '[U-99% 2H]' . . . . . . 20 . . mM . . . . 19583 1 5 HEPES 'natural abundance' . . . . . . 2 . . mM . . . . 19583 1 6 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 19583 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 19583 _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' 2 . mM 19583 1 pH 7.0 . pH 19583 1 pressure 1 . atm 19583 1 temperature 298 . K 19583 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19583 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19583 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19583 1 processing 19583 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19583 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19583 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19583 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19583 _Software.ID 3 _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' . . 19583 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19583 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19583 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19583 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19583 4 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 19583 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19583 _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 Avance . 600 . . . 19583 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 19583 _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 COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19583 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19583 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19583 1 4 '2D 1H-13C HSQC aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19583 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19583 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19583 _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 . . . . . . . . . 19583 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19583 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 19583 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 COSY' . . . 19583 1 2 '2D 1H-1H TOCSY' . . . 19583 1 3 '2D 1H-1H NOESY' . . . 19583 1 4 '2D 1H-13C HSQC aliphatic' . . . 19583 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 LYS HA H 1 3.75 0.010 . 1 . . . A 1 LYS HA . 19583 1 2 . 1 1 1 1 LYS HB2 H 1 1.76 0.010 . 2 . . . A 1 LYS HB2 . 19583 1 3 . 1 1 1 1 LYS HB3 H 1 1.76 0.010 . 2 . . . A 1 LYS HB3 . 19583 1 4 . 1 1 1 1 LYS HG2 H 1 1.41 0.010 . 2 . . . A 1 LYS HG2 . 19583 1 5 . 1 1 1 1 LYS HG3 H 1 1.41 0.010 . 2 . . . A 1 LYS HG3 . 19583 1 6 . 1 1 1 1 LYS HD2 H 1 1.68 0.010 . 2 . . . A 1 LYS HD2 . 19583 1 7 . 1 1 1 1 LYS HD3 H 1 1.68 0.010 . 2 . . . A 1 LYS HD3 . 19583 1 8 . 1 1 2 2 LYS HA H 1 4.30 0.010 . 1 . . . A 2 LYS HA . 19583 1 9 . 1 1 2 2 LYS HB2 H 1 1.75 0.010 . 2 . . . A 2 LYS HB2 . 19583 1 10 . 1 1 2 2 LYS HB3 H 1 1.79 0.010 . 2 . . . A 2 LYS HB3 . 19583 1 11 . 1 1 2 2 LYS HG2 H 1 1.42 0.010 . 2 . . . A 2 LYS HG2 . 19583 1 12 . 1 1 2 2 LYS HG3 H 1 1.42 0.010 . 2 . . . A 2 LYS HG3 . 19583 1 13 . 1 1 2 2 LYS HD2 H 1 1.67 0.010 . 2 . . . A 2 LYS HD2 . 19583 1 14 . 1 1 2 2 LYS HD3 H 1 1.67 0.010 . 2 . . . A 2 LYS HD3 . 19583 1 15 . 1 1 2 2 LYS HE2 H 1 2.98 0.010 . 2 . . . A 2 LYS HE2 . 19583 1 16 . 1 1 2 2 LYS HE3 H 1 2.98 0.010 . 2 . . . A 2 LYS HE3 . 19583 1 17 . 1 1 3 3 LYS H H 1 8.19 0.010 . 1 . . . A 3 LYS H . 19583 1 18 . 1 1 3 3 LYS HA H 1 4.27 0.010 . 1 . . . A 3 LYS HA . 19583 1 19 . 1 1 3 3 LYS HB2 H 1 1.67 0.010 . 2 . . . A 3 LYS HB2 . 19583 1 20 . 1 1 3 3 LYS HB3 H 1 1.67 0.010 . 2 . . . A 3 LYS HB3 . 19583 1 21 . 1 1 3 3 LYS HG2 H 1 1.33 0.010 . 2 . . . A 3 LYS HG2 . 19583 1 22 . 1 1 3 3 LYS HG3 H 1 1.38 0.010 . 2 . . . A 3 LYS HG3 . 19583 1 23 . 1 1 3 3 LYS HD2 H 1 1.61 0.010 . 2 . . . A 3 LYS HD2 . 19583 1 24 . 1 1 3 3 LYS HD3 H 1 1.61 0.010 . 2 . . . A 3 LYS HD3 . 19583 1 25 . 1 1 3 3 LYS HE2 H 1 2.91 0.010 . 2 . . . A 3 LYS HE2 . 19583 1 26 . 1 1 3 3 LYS HE3 H 1 2.91 0.010 . 2 . . . A 3 LYS HE3 . 19583 1 27 . 1 1 4 4 ASN H H 1 8.56 0.010 . 1 . . . A 4 ASN H . 19583 1 28 . 1 1 4 4 ASN HA H 1 4.74 0.010 . 1 . . . A 4 ASN HA . 19583 1 29 . 1 1 4 4 ASN HB2 H 1 2.62 0.010 . 2 . . . A 4 ASN HB2 . 19583 1 30 . 1 1 4 4 ASN HB3 H 1 2.62 0.010 . 2 . . . A 4 ASN HB3 . 19583 1 31 . 1 1 4 4 ASN HD21 H 1 7.72 0.010 . 2 . . . A 4 ASN HD21 . 19583 1 32 . 1 1 4 4 ASN HD22 H 1 6.96 0.010 . 2 . . . A 4 ASN HD22 . 19583 1 33 . 1 1 5 5 TRP H H 1 8.54 0.010 . 1 . . . A 5 TRP H . 19583 1 34 . 1 1 5 5 TRP HA H 1 4.40 0.010 . 1 . . . A 5 TRP HA . 19583 1 35 . 1 1 5 5 TRP HB2 H 1 3.19 0.010 . 2 . . . A 5 TRP HB2 . 19583 1 36 . 1 1 5 5 TRP HB3 H 1 3.25 0.010 . 2 . . . A 5 TRP HB3 . 19583 1 37 . 1 1 5 5 TRP HD1 H 1 7.38 0.010 . 1 . . . A 5 TRP HD1 . 19583 1 38 . 1 1 5 5 TRP HE1 H 1 10.74 0.010 . 1 . . . A 5 TRP HE1 . 19583 1 39 . 1 1 5 5 TRP HE3 H 1 7.50 0.010 . 1 . . . A 5 TRP HE3 . 19583 1 40 . 1 1 5 5 TRP HZ2 H 1 7.50 0.010 . 1 . . . A 5 TRP HZ2 . 19583 1 41 . 1 1 5 5 TRP HZ3 H 1 6.99 0.010 . 1 . . . A 5 TRP HZ3 . 19583 1 42 . 1 1 5 5 TRP HH2 H 1 7.09 0.010 . 1 . . . A 5 TRP HH2 . 19583 1 43 . 1 1 6 6 PHE H H 1 7.48 0.010 . 1 . . . A 6 PHE H . 19583 1 44 . 1 1 6 6 PHE HA H 1 4.41 0.010 . 1 . . . A 6 PHE HA . 19583 1 45 . 1 1 6 6 PHE HB2 H 1 2.69 0.010 . 2 . . . A 6 PHE HB2 . 19583 1 46 . 1 1 6 6 PHE HB3 H 1 2.74 0.010 . 2 . . . A 6 PHE HB3 . 19583 1 47 . 1 1 6 6 PHE HD1 H 1 6.91 0.010 . 3 . . . A 6 PHE HD1 . 19583 1 48 . 1 1 6 6 PHE HD2 H 1 6.91 0.010 . 3 . . . A 6 PHE HD2 . 19583 1 49 . 1 1 6 6 PHE HE1 H 1 7.14 0.010 . 3 . . . A 6 PHE HE1 . 19583 1 50 . 1 1 6 6 PHE HE2 H 1 7.14 0.010 . 3 . . . A 6 PHE HE2 . 19583 1 51 . 1 1 6 6 PHE HZ H 1 7.08 0.010 . 1 . . . A 6 PHE HZ . 19583 1 52 . 1 1 7 7 ASP H H 1 7.82 0.010 . 1 . . . A 7 ASP H . 19583 1 53 . 1 1 7 7 ASP HA H 1 4.64 0.010 . 1 . . . A 7 ASP HA . 19583 1 54 . 1 1 7 7 ASP HB2 H 1 2.54 0.010 . 2 . . . A 7 ASP HB2 . 19583 1 55 . 1 1 7 7 ASP HB3 H 1 2.82 0.010 . 2 . . . A 7 ASP HB3 . 19583 1 56 . 1 1 8 8 ILE H H 1 8.19 0.010 . 1 . . . A 8 ILE H . 19583 1 57 . 1 1 8 8 ILE HA H 1 3.94 0.010 . 1 . . . A 8 ILE HA . 19583 1 58 . 1 1 8 8 ILE HB H 1 1.93 0.010 . 1 . . . A 8 ILE HB . 19583 1 59 . 1 1 8 8 ILE HG12 H 1 1.26 0.010 . 2 . . . A 8 ILE HG12 . 19583 1 60 . 1 1 8 8 ILE HG13 H 1 1.46 0.010 . 2 . . . A 8 ILE HG13 . 19583 1 61 . 1 1 8 8 ILE HG21 H 1 0.86 0.010 . 1 . . . A 8 ILE HG21 . 19583 1 62 . 1 1 8 8 ILE HG22 H 1 0.86 0.010 . 1 . . . A 8 ILE HG22 . 19583 1 63 . 1 1 8 8 ILE HG23 H 1 0.86 0.010 . 1 . . . A 8 ILE HG23 . 19583 1 64 . 1 1 8 8 ILE HD11 H 1 0.88 0.010 . 1 . . . A 8 ILE HD11 . 19583 1 65 . 1 1 8 8 ILE HD12 H 1 0.88 0.010 . 1 . . . A 8 ILE HD12 . 19583 1 66 . 1 1 8 8 ILE HD13 H 1 0.88 0.010 . 1 . . . A 8 ILE HD13 . 19583 1 67 . 1 1 8 8 ILE CG2 C 13 17.9 0.100 . 1 . . . A 8 ILE CG2 . 19583 1 68 . 1 1 8 8 ILE CD1 C 13 14.2 0.100 . 1 . . . A 8 ILE CD1 . 19583 1 69 . 1 1 9 9 THR H H 1 8.21 0.010 . 1 . . . A 9 THR H . 19583 1 70 . 1 1 9 9 THR HA H 1 3.94 0.010 . 1 . . . A 9 THR HA . 19583 1 71 . 1 1 9 9 THR HB H 1 4.16 0.010 . 1 . . . A 9 THR HB . 19583 1 72 . 1 1 9 9 THR HG21 H 1 1.23 0.010 . 1 . . . A 9 THR HG21 . 19583 1 73 . 1 1 9 9 THR HG22 H 1 1.23 0.010 . 1 . . . A 9 THR HG22 . 19583 1 74 . 1 1 9 9 THR HG23 H 1 1.23 0.010 . 1 . . . A 9 THR HG23 . 19583 1 75 . 1 1 9 9 THR CG2 C 13 22.0 0.100 . 1 . . . A 9 THR CG2 . 19583 1 76 . 1 1 10 10 ASN H H 1 8.28 0.010 . 1 . . . A 10 ASN H . 19583 1 77 . 1 1 10 10 ASN HA H 1 4.66 0.010 . 1 . . . A 10 ASN HA . 19583 1 78 . 1 1 10 10 ASN HB2 H 1 2.71 0.010 . 2 . . . A 10 ASN HB2 . 19583 1 79 . 1 1 10 10 ASN HB3 H 1 2.77 0.010 . 2 . . . A 10 ASN HB3 . 19583 1 80 . 1 1 10 10 ASN HD21 H 1 7.76 0.010 . 2 . . . A 10 ASN HD21 . 19583 1 81 . 1 1 10 10 ASN HD22 H 1 6.91 0.010 . 2 . . . A 10 ASN HD22 . 19583 1 82 . 1 1 11 11 TRP H H 1 8.04 0.010 . 1 . . . A 11 TRP H . 19583 1 83 . 1 1 11 11 TRP HA H 1 4.74 0.010 . 1 . . . A 11 TRP HA . 19583 1 84 . 1 1 11 11 TRP HB2 H 1 3.33 0.010 . 2 . . . A 11 TRP HB2 . 19583 1 85 . 1 1 11 11 TRP HB3 H 1 3.46 0.010 . 2 . . . A 11 TRP HB3 . 19583 1 86 . 1 1 11 11 TRP HD1 H 1 7.33 0.010 . 1 . . . A 11 TRP HD1 . 19583 1 87 . 1 1 11 11 TRP HE1 H 1 10.62 0.010 . 1 . . . A 11 TRP HE1 . 19583 1 88 . 1 1 11 11 TRP HE3 H 1 7.43 0.010 . 1 . . . A 11 TRP HE3 . 19583 1 89 . 1 1 11 11 TRP HZ2 H 1 7.46 0.010 . 1 . . . A 11 TRP HZ2 . 19583 1 90 . 1 1 11 11 TRP HZ3 H 1 6.85 0.010 . 1 . . . A 11 TRP HZ3 . 19583 1 91 . 1 1 11 11 TRP HH2 H 1 7.04 0.010 . 1 . . . A 11 TRP HH2 . 19583 1 92 . 1 1 12 12 LEU H H 1 8.13 0.010 . 1 . . . A 12 LEU H . 19583 1 93 . 1 1 12 12 LEU HA H 1 4.07 0.010 . 1 . . . A 12 LEU HA . 19583 1 94 . 1 1 12 12 LEU HB2 H 1 1.67 0.010 . 2 . . . A 12 LEU HB2 . 19583 1 95 . 1 1 12 12 LEU HB3 H 1 1.90 0.010 . 2 . . . A 12 LEU HB3 . 19583 1 96 . 1 1 12 12 LEU HG H 1 1.84 0.010 . 1 . . . A 12 LEU HG . 19583 1 97 . 1 1 12 12 LEU HD11 H 1 0.93 0.010 . 2 . . . A 12 LEU HD11 . 19583 1 98 . 1 1 12 12 LEU HD12 H 1 0.93 0.010 . 2 . . . A 12 LEU HD12 . 19583 1 99 . 1 1 12 12 LEU HD13 H 1 0.93 0.010 . 2 . . . A 12 LEU HD13 . 19583 1 100 . 1 1 12 12 LEU HD21 H 1 1.00 0.010 . 2 . . . A 12 LEU HD21 . 19583 1 101 . 1 1 12 12 LEU HD22 H 1 1.00 0.010 . 2 . . . A 12 LEU HD22 . 19583 1 102 . 1 1 12 12 LEU HD23 H 1 1.00 0.010 . 2 . . . A 12 LEU HD23 . 19583 1 103 . 1 1 12 12 LEU CD1 C 13 24.2 0.100 . 1 . . . A 12 LEU CD1 . 19583 1 104 . 1 1 12 12 LEU CD2 C 13 25.0 0.100 . 1 . . . A 12 LEU CD2 . 19583 1 105 . 1 1 13 13 TRP H H 1 8.27 0.010 . 1 . . . A 13 TRP H . 19583 1 106 . 1 1 13 13 TRP HA H 1 4.06 0.010 . 1 . . . A 13 TRP HA . 19583 1 107 . 1 1 13 13 TRP HB2 H 1 3.14 0.010 . 2 . . . A 13 TRP HB2 . 19583 1 108 . 1 1 13 13 TRP HB3 H 1 3.31 0.010 . 2 . . . A 13 TRP HB3 . 19583 1 109 . 1 1 13 13 TRP HD1 H 1 7.25 0.010 . 1 . . . A 13 TRP HD1 . 19583 1 110 . 1 1 13 13 TRP HE1 H 1 10.55 0.010 . 1 . . . A 13 TRP HE1 . 19583 1 111 . 1 1 13 13 TRP HE3 H 1 6.46 0.010 . 1 . . . A 13 TRP HE3 . 19583 1 112 . 1 1 13 13 TRP HZ2 H 1 7.43 0.010 . 1 . . . A 13 TRP HZ2 . 19583 1 113 . 1 1 13 13 TRP HZ3 H 1 6.74 0.010 . 1 . . . A 13 TRP HZ3 . 19583 1 114 . 1 1 13 13 TRP HH2 H 1 7.00 0.010 . 1 . . . A 13 TRP HH2 . 19583 1 115 . 1 1 14 14 TYR H H 1 7.62 0.010 . 1 . . . A 14 TYR H . 19583 1 116 . 1 1 14 14 TYR HA H 1 4.05 0.010 . 1 . . . A 14 TYR HA . 19583 1 117 . 1 1 14 14 TYR HB2 H 1 3.08 0.010 . 2 . . . A 14 TYR HB2 . 19583 1 118 . 1 1 14 14 TYR HB3 H 1 3.25 0.010 . 2 . . . A 14 TYR HB3 . 19583 1 119 . 1 1 14 14 TYR HD1 H 1 7.24 0.010 . 3 . . . A 14 TYR HD1 . 19583 1 120 . 1 1 14 14 TYR HD2 H 1 7.24 0.010 . 3 . . . A 14 TYR HD2 . 19583 1 121 . 1 1 14 14 TYR HE1 H 1 6.88 0.010 . 3 . . . A 14 TYR HE1 . 19583 1 122 . 1 1 14 14 TYR HE2 H 1 6.88 0.010 . 3 . . . A 14 TYR HE2 . 19583 1 123 . 1 1 15 15 ILE H H 1 8.22 0.010 . 1 . . . A 15 ILE H . 19583 1 124 . 1 1 15 15 ILE HA H 1 3.77 0.010 . 1 . . . A 15 ILE HA . 19583 1 125 . 1 1 15 15 ILE HB H 1 2.13 0.010 . 1 . . . A 15 ILE HB . 19583 1 126 . 1 1 15 15 ILE HG12 H 1 1.19 0.010 . 2 . . . A 15 ILE HG12 . 19583 1 127 . 1 1 15 15 ILE HG13 H 1 2.02 0.010 . 2 . . . A 15 ILE HG13 . 19583 1 128 . 1 1 15 15 ILE HG21 H 1 1.01 0.010 . 1 . . . A 15 ILE HG21 . 19583 1 129 . 1 1 15 15 ILE HG22 H 1 1.01 0.010 . 1 . . . A 15 ILE HG22 . 19583 1 130 . 1 1 15 15 ILE HG23 H 1 1.01 0.010 . 1 . . . A 15 ILE HG23 . 19583 1 131 . 1 1 15 15 ILE HD11 H 1 0.98 0.010 . 1 . . . A 15 ILE HD11 . 19583 1 132 . 1 1 15 15 ILE HD12 H 1 0.98 0.010 . 1 . . . A 15 ILE HD12 . 19583 1 133 . 1 1 15 15 ILE HD13 H 1 0.98 0.010 . 1 . . . A 15 ILE HD13 . 19583 1 134 . 1 1 15 15 ILE CG2 C 13 17.8 0.100 . 1 . . . A 15 ILE CG2 . 19583 1 135 . 1 1 15 15 ILE CD1 C 13 13.5 0.100 . 1 . . . A 15 ILE CD1 . 19583 1 136 . 1 1 16 16 LYS H H 1 8.43 0.010 . 1 . . . A 16 LYS H . 19583 1 137 . 1 1 16 16 LYS HA H 1 3.83 0.010 . 1 . . . A 16 LYS HA . 19583 1 138 . 1 1 16 16 LYS HB2 H 1 1.82 0.010 . 2 . . . A 16 LYS HB2 . 19583 1 139 . 1 1 16 16 LYS HB3 H 1 1.82 0.010 . 2 . . . A 16 LYS HB3 . 19583 1 140 . 1 1 16 16 LYS HG2 H 1 1.31 0.010 . 2 . . . A 16 LYS HG2 . 19583 1 141 . 1 1 16 16 LYS HG3 H 1 1.57 0.010 . 2 . . . A 16 LYS HG3 . 19583 1 142 . 1 1 16 16 LYS HD2 H 1 1.68 0.010 . 2 . . . A 16 LYS HD2 . 19583 1 143 . 1 1 16 16 LYS HD3 H 1 1.68 0.010 . 2 . . . A 16 LYS HD3 . 19583 1 144 . 1 1 16 16 LYS HE2 H 1 2.83 0.010 . 2 . . . A 16 LYS HE2 . 19583 1 145 . 1 1 16 16 LYS HE3 H 1 2.89 0.010 . 2 . . . A 16 LYS HE3 . 19583 1 146 . 1 1 17 17 LEU H H 1 7.73 0.010 . 1 . . . A 17 LEU H . 19583 1 147 . 1 1 17 17 LEU HA H 1 3.87 0.010 . 1 . . . A 17 LEU HA . 19583 1 148 . 1 1 17 17 LEU HB2 H 1 1.08 0.010 . 2 . . . A 17 LEU HB2 . 19583 1 149 . 1 1 17 17 LEU HB3 H 1 1.59 0.010 . 2 . . . A 17 LEU HB3 . 19583 1 150 . 1 1 17 17 LEU HG H 1 1.37 0.010 . 1 . . . A 17 LEU HG . 19583 1 151 . 1 1 17 17 LEU HD11 H 1 0.59 0.010 . 2 . . . A 17 LEU HD11 . 19583 1 152 . 1 1 17 17 LEU HD12 H 1 0.59 0.010 . 2 . . . A 17 LEU HD12 . 19583 1 153 . 1 1 17 17 LEU HD13 H 1 0.59 0.010 . 2 . . . A 17 LEU HD13 . 19583 1 154 . 1 1 17 17 LEU HD21 H 1 0.73 0.010 . 2 . . . A 17 LEU HD21 . 19583 1 155 . 1 1 17 17 LEU HD22 H 1 0.73 0.010 . 2 . . . A 17 LEU HD22 . 19583 1 156 . 1 1 17 17 LEU HD23 H 1 0.73 0.010 . 2 . . . A 17 LEU HD23 . 19583 1 157 . 1 1 17 17 LEU CD1 C 13 23.9 0.100 . 1 . . . A 17 LEU CD1 . 19583 1 158 . 1 1 17 17 LEU CD2 C 13 25.4 0.100 . 1 . . . A 17 LEU CD2 . 19583 1 159 . 1 1 18 18 PHE H H 1 8.37 0.010 . 1 . . . A 18 PHE H . 19583 1 160 . 1 1 18 18 PHE HA H 1 4.06 0.010 . 1 . . . A 18 PHE HA . 19583 1 161 . 1 1 18 18 PHE HB2 H 1 3.20 0.010 . 2 . . . A 18 PHE HB2 . 19583 1 162 . 1 1 18 18 PHE HB3 H 1 3.41 0.010 . 2 . . . A 18 PHE HB3 . 19583 1 163 . 1 1 18 18 PHE HD1 H 1 7.06 0.010 . 3 . . . A 18 PHE HD1 . 19583 1 164 . 1 1 18 18 PHE HD2 H 1 7.06 0.010 . 3 . . . A 18 PHE HD2 . 19583 1 165 . 1 1 18 18 PHE HE1 H 1 7.03 0.010 . 3 . . . A 18 PHE HE1 . 19583 1 166 . 1 1 18 18 PHE HE2 H 1 7.03 0.010 . 3 . . . A 18 PHE HE2 . 19583 1 167 . 1 1 18 18 PHE HZ H 1 6.96 0.010 . 1 . . . A 18 PHE HZ . 19583 1 168 . 1 1 19 19 ILE H H 1 8.48 0.010 . 1 . . . A 19 ILE H . 19583 1 169 . 1 1 19 19 ILE HA H 1 3.45 0.010 . 1 . . . A 19 ILE HA . 19583 1 170 . 1 1 19 19 ILE HB H 1 2.02 0.010 . 1 . . . A 19 ILE HB . 19583 1 171 . 1 1 19 19 ILE HG12 H 1 1.19 0.010 . 2 . . . A 19 ILE HG12 . 19583 1 172 . 1 1 19 19 ILE HG13 H 1 2.00 0.010 . 2 . . . A 19 ILE HG13 . 19583 1 173 . 1 1 19 19 ILE HG21 H 1 0.91 0.010 . 1 . . . A 19 ILE HG21 . 19583 1 174 . 1 1 19 19 ILE HG22 H 1 0.91 0.010 . 1 . . . A 19 ILE HG22 . 19583 1 175 . 1 1 19 19 ILE HG23 H 1 0.91 0.010 . 1 . . . A 19 ILE HG23 . 19583 1 176 . 1 1 19 19 ILE HD11 H 1 0.88 0.010 . 1 . . . A 19 ILE HD11 . 19583 1 177 . 1 1 19 19 ILE HD12 H 1 0.88 0.010 . 1 . . . A 19 ILE HD12 . 19583 1 178 . 1 1 19 19 ILE HD13 H 1 0.88 0.010 . 1 . . . A 19 ILE HD13 . 19583 1 179 . 1 1 19 19 ILE CG2 C 13 17.6 0.100 . 1 . . . A 19 ILE CG2 . 19583 1 180 . 1 1 19 19 ILE CD1 C 13 14.0 0.100 . 1 . . . A 19 ILE CD1 . 19583 1 181 . 1 1 20 20 MET H H 1 8.14 0.010 . 1 . . . A 20 MET H . 19583 1 182 . 1 1 20 20 MET HA H 1 4.06 0.010 . 1 . . . A 20 MET HA . 19583 1 183 . 1 1 20 20 MET HB2 H 1 2.14 0.010 . 2 . . . A 20 MET HB2 . 19583 1 184 . 1 1 20 20 MET HB3 H 1 2.27 0.010 . 2 . . . A 20 MET HB3 . 19583 1 185 . 1 1 20 20 MET HG2 H 1 2.46 0.010 . 2 . . . A 20 MET HG2 . 19583 1 186 . 1 1 20 20 MET HG3 H 1 2.73 0.010 . 2 . . . A 20 MET HG3 . 19583 1 187 . 1 1 20 20 MET HE1 H 1 2.03 0.010 . 1 . . . A 20 MET HE1 . 19583 1 188 . 1 1 20 20 MET HE2 H 1 2.03 0.010 . 1 . . . A 20 MET HE2 . 19583 1 189 . 1 1 20 20 MET HE3 H 1 2.03 0.010 . 1 . . . A 20 MET HE3 . 19583 1 190 . 1 1 20 20 MET CE C 13 17.0 0.100 . 1 . . . A 20 MET CE . 19583 1 191 . 1 1 21 21 ILE H H 1 8.34 0.010 . 1 . . . A 21 ILE H . 19583 1 192 . 1 1 21 21 ILE HA H 1 3.67 0.010 . 1 . . . A 21 ILE HA . 19583 1 193 . 1 1 21 21 ILE HB H 1 1.88 0.010 . 1 . . . A 21 ILE HB . 19583 1 194 . 1 1 21 21 ILE HG12 H 1 1.03 0.010 . 2 . . . A 21 ILE HG12 . 19583 1 195 . 1 1 21 21 ILE HG21 H 1 0.80 0.010 . 1 . . . A 21 ILE HG21 . 19583 1 196 . 1 1 21 21 ILE HG22 H 1 0.80 0.010 . 1 . . . A 21 ILE HG22 . 19583 1 197 . 1 1 21 21 ILE HG23 H 1 0.80 0.010 . 1 . . . A 21 ILE HG23 . 19583 1 198 . 1 1 21 21 ILE HD11 H 1 0.81 0.010 . 1 . . . A 21 ILE HD11 . 19583 1 199 . 1 1 21 21 ILE HD12 H 1 0.81 0.010 . 1 . . . A 21 ILE HD12 . 19583 1 200 . 1 1 21 21 ILE HD13 H 1 0.81 0.010 . 1 . . . A 21 ILE HD13 . 19583 1 201 . 1 1 21 21 ILE CG2 C 13 17.0 0.100 . 1 . . . A 21 ILE CG2 . 19583 1 202 . 1 1 21 21 ILE CD1 C 13 13.7 0.100 . 1 . . . A 21 ILE CD1 . 19583 1 203 . 1 1 22 22 VAL H H 1 8.40 0.010 . 1 . . . A 22 VAL H . 19583 1 204 . 1 1 22 22 VAL HA H 1 3.40 0.010 . 1 . . . A 22 VAL HA . 19583 1 205 . 1 1 22 22 VAL HB H 1 1.77 0.010 . 1 . . . A 22 VAL HB . 19583 1 206 . 1 1 22 22 VAL HG11 H 1 0.48 0.010 . 2 . . . A 22 VAL HG11 . 19583 1 207 . 1 1 22 22 VAL HG12 H 1 0.48 0.010 . 2 . . . A 22 VAL HG12 . 19583 1 208 . 1 1 22 22 VAL HG13 H 1 0.48 0.010 . 2 . . . A 22 VAL HG13 . 19583 1 209 . 1 1 22 22 VAL HG21 H 1 0.72 0.010 . 2 . . . A 22 VAL HG21 . 19583 1 210 . 1 1 22 22 VAL HG22 H 1 0.72 0.010 . 2 . . . A 22 VAL HG22 . 19583 1 211 . 1 1 22 22 VAL HG23 H 1 0.72 0.010 . 2 . . . A 22 VAL HG23 . 19583 1 212 . 1 1 22 22 VAL CG1 C 13 22.9 0.100 . 1 . . . A 22 VAL CG1 . 19583 1 213 . 1 1 22 22 VAL CG2 C 13 22.1 0.100 . 1 . . . A 22 VAL CG2 . 19583 1 214 . 1 1 23 23 GLY H H 1 8.57 0.010 . 1 . . . A 23 GLY H . 19583 1 215 . 1 1 23 23 GLY HA2 H 1 3.63 0.010 . 2 . . . A 23 GLY HA2 . 19583 1 216 . 1 1 23 23 GLY HA3 H 1 3.88 0.010 . 2 . . . A 23 GLY HA3 . 19583 1 217 . 1 1 24 24 GLY H H 1 7.86 0.010 . 1 . . . A 24 GLY H . 19583 1 218 . 1 1 24 24 GLY HA2 H 1 3.71 0.010 . 2 . . . A 24 GLY HA2 . 19583 1 219 . 1 1 24 24 GLY HA3 H 1 3.89 . . 2 . . . A 24 GLY HA2 . 19583 1 220 . 1 1 25 25 LEU H H 1 8.00 0.010 . 1 . . . A 25 LEU H . 19583 1 221 . 1 1 25 25 LEU HA H 1 4.11 0.010 . 1 . . . A 25 LEU HA . 19583 1 222 . 1 1 25 25 LEU HB2 H 1 1.43 0.010 . 2 . . . A 25 LEU HB2 . 19583 1 223 . 1 1 25 25 LEU HB3 H 1 1.98 0.010 . 2 . . . A 25 LEU HB3 . 19583 1 224 . 1 1 25 25 LEU HG H 1 1.90 0.010 . 1 . . . A 25 LEU HG . 19583 1 225 . 1 1 25 25 LEU HD11 H 1 0.83 0.010 . 2 . . . A 25 LEU HD11 . 19583 1 226 . 1 1 25 25 LEU HD12 H 1 0.83 0.010 . 2 . . . A 25 LEU HD12 . 19583 1 227 . 1 1 25 25 LEU HD13 H 1 0.83 0.010 . 2 . . . A 25 LEU HD13 . 19583 1 228 . 1 1 25 25 LEU HD21 H 1 0.83 0.010 . 2 . . . A 25 LEU HD21 . 19583 1 229 . 1 1 25 25 LEU HD22 H 1 0.83 0.010 . 2 . . . A 25 LEU HD22 . 19583 1 230 . 1 1 25 25 LEU HD23 H 1 0.83 0.010 . 2 . . . A 25 LEU HD23 . 19583 1 231 . 1 1 25 25 LEU CD1 C 13 23.5 0.100 . 1 . . . A 25 LEU CD1 . 19583 1 232 . 1 1 25 25 LEU CD2 C 13 26.0 0.100 . 1 . . . A 25 LEU CD2 . 19583 1 233 . 1 1 26 26 VAL H H 1 8.19 0.010 . 1 . . . A 26 VAL H . 19583 1 234 . 1 1 26 26 VAL HA H 1 3.72 0.010 . 1 . . . A 26 VAL HA . 19583 1 235 . 1 1 26 26 VAL HB H 1 2.19 0.010 . 1 . . . A 26 VAL HB . 19583 1 236 . 1 1 26 26 VAL HG11 H 1 0.93 0.010 . 2 . . . A 26 VAL HG11 . 19583 1 237 . 1 1 26 26 VAL HG12 H 1 0.93 0.010 . 2 . . . A 26 VAL HG12 . 19583 1 238 . 1 1 26 26 VAL HG13 H 1 0.93 0.010 . 2 . . . A 26 VAL HG13 . 19583 1 239 . 1 1 26 26 VAL HG21 H 1 1.01 0.010 . 2 . . . A 26 VAL HG21 . 19583 1 240 . 1 1 26 26 VAL HG22 H 1 1.01 0.010 . 2 . . . A 26 VAL HG22 . 19583 1 241 . 1 1 26 26 VAL HG23 H 1 1.01 0.010 . 2 . . . A 26 VAL HG23 . 19583 1 242 . 1 1 26 26 VAL CG1 C 13 21.8 0.100 . 1 . . . A 26 VAL CG1 . 19583 1 243 . 1 1 26 26 VAL CG2 C 13 22.7 0.100 . 1 . . . A 26 VAL CG2 . 19583 1 244 . 1 1 27 27 LYS H H 1 7.73 0.010 . 1 . . . A 27 LYS H . 19583 1 245 . 1 1 27 27 LYS HA H 1 4.08 0.010 . 1 . . . A 27 LYS HA . 19583 1 246 . 1 1 27 27 LYS HB2 H 1 1.91 0.010 . 2 . . . A 27 LYS HB2 . 19583 1 247 . 1 1 27 27 LYS HB3 H 1 1.91 0.010 . 2 . . . A 27 LYS HB3 . 19583 1 248 . 1 1 27 27 LYS HG2 H 1 1.49 0.010 . 2 . . . A 27 LYS HG2 . 19583 1 249 . 1 1 27 27 LYS HG3 H 1 1.58 0.010 . 2 . . . A 27 LYS HG3 . 19583 1 250 . 1 1 27 27 LYS HD2 H 1 1.68 0.010 . 2 . . . A 27 LYS HD2 . 19583 1 251 . 1 1 27 27 LYS HD3 H 1 1.68 0.010 . 2 . . . A 27 LYS HD3 . 19583 1 252 . 1 1 27 27 LYS HE2 H 1 2.94 0.010 . 2 . . . A 27 LYS HE2 . 19583 1 253 . 1 1 27 27 LYS HE3 H 1 2.94 0.010 . 2 . . . A 27 LYS HE3 . 19583 1 254 . 1 1 28 28 LYS H H 1 7.71 0.010 . 1 . . . A 28 LYS H . 19583 1 255 . 1 1 28 28 LYS HA H 1 4.15 0.010 . 1 . . . A 28 LYS HA . 19583 1 256 . 1 1 28 28 LYS HB2 H 1 1.91 0.010 . 2 . . . A 28 LYS HB2 . 19583 1 257 . 1 1 28 28 LYS HB3 H 1 1.91 0.010 . 2 . . . A 28 LYS HB3 . 19583 1 258 . 1 1 28 28 LYS HG2 H 1 1.53 0.010 . 2 . . . A 28 LYS HG2 . 19583 1 259 . 1 1 28 28 LYS HG3 H 1 1.53 0.010 . 2 . . . A 28 LYS HG3 . 19583 1 260 . 1 1 28 28 LYS HD2 H 1 1.69 0.010 . 2 . . . A 28 LYS HD2 . 19583 1 261 . 1 1 28 28 LYS HD3 H 1 1.69 0.010 . 2 . . . A 28 LYS HD3 . 19583 1 262 . 1 1 28 28 LYS HE2 H 1 2.94 0.010 . 2 . . . A 28 LYS HE2 . 19583 1 263 . 1 1 28 28 LYS HE3 H 1 2.94 0.010 . 2 . . . A 28 LYS HE3 . 19583 1 stop_ save_