data_19581 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19581 _Entry.Title ; NMR assignment and structure of a peptide derived from the trans-membrane region of HIV-1 gp41 in the presence of hexafluoroisopropanol ; _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 . . . 19581 2 Beatriz Apellaniz . . . 19581 3 Nerea Huarte . L. . 19581 4 Jose Nieva . L. . 19581 5 'M. Angeles' Jimenez . . . 19581 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' . 19581 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 gp41 protein' . 19581 'neutralizing epitope' . 19581 peptide . 19581 'transmembrane domain' . 19581 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19581 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 19581 '1H chemical shifts' 231 19581 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 . 19581 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mg1 'BMRB Entry Tracking System' 19581 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19581 _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 . . . 19581 1 2 Beatriz Apellaniz . . . 19581 1 3 Nerea Huarte . . . 19581 1 4 'M. Angeles' Jimenez . . . 19581 1 5 Jose Nieva . L. . 19581 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19581 _Assembly.ID 1 _Assembly.Name 'peptide derived from the trans-membrane 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 'peptide derived from the trans-membrane region of HIV-1 gp41' 1 $TMDp A . yes native no no . . . 19581 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TMDp _Entity.Sf_category entity _Entity.Sf_framecode TMDp _Entity.Entry_ID 19581 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TMDp _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 ; KKKLFIMIVGGLVGLRIVFA VLSIKKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues KLFIMIVGGLVGLRIVFAVLSI correspond to residues 683-704 of glycoprotein gp41 from HIV. The two N-terminal residues (KK) and the three C-terminal residues (KKK) were added to increase 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 27 _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 3006.957 _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 PDB 2MG1 . "Nmr Assignment And Structure Of A Peptide Derived From The Trans- Membrane Region Of Hiv-1 Gp41 In The Presence Of Hexafluorois" . . . . . 100.00 27 100.00 100.00 4.54e-06 . . . . 19581 1 2 no DBJ BAD66665 . "envelope protein [Simian-Human immunodeficiency virus]" . . . . . 81.48 854 100.00 100.00 9.13e-04 . . . . 19581 1 3 no DBJ BAF34648 . "envelope polyprotein [HIV-1 vector pNL-DT5R]" . . . . . 81.48 854 100.00 100.00 9.13e-04 . . . . 19581 1 4 no DBJ BAK48604 . "envelop protein [Human immunodeficiency virus]" . . . . . 81.48 872 100.00 100.00 9.18e-04 . . . . 19581 1 5 no EMBL CAD10141 . "gp160 [Human immunodeficiency virus 1]" . . . . . 81.48 861 100.00 100.00 9.15e-04 . . . . 19581 1 6 no GB AAA44661 . "envelope protein precursor [Human immunodeficiency virus 1]" . . . . . 81.48 851 100.00 100.00 9.12e-04 . . . . 19581 1 7 no GB AAA44992 . "envelope polyprotein [Human immunodeficiency virus 1]" . . . . . 81.48 854 100.00 100.00 9.13e-04 . . . . 19581 1 8 no GB AAB50262 . "envelope polyprotein [Human immunodeficiency virus 1]" . . . . . 81.48 856 100.00 100.00 9.14e-04 . . . . 19581 1 9 no GB AAB59873 . "envelope polyprotein [Human immunodeficiency virus 1]" . . . . . 81.48 856 100.00 100.00 9.14e-04 . . . . 19581 1 10 no GB AAB60578 . "ENV polyprotein precursor [Human immunodeficiency virus 1]" . . . . . 81.48 854 100.00 100.00 9.13e-04 . . . . 19581 1 11 no PRF 1103299B . "env gene" . . . . . 81.48 856 100.00 100.00 9.14e-04 . . . . 19581 1 12 no REF NP_057856 . "Envelope surface glycoprotein gp160, precursor [Human immunodeficiency virus 1]" . . . . . 81.48 856 100.00 100.00 9.14e-04 . . . . 19581 1 13 no REF NP_579895 . "Envelope transmembrane glycoprotein gp41 [Human immunodeficiency virus 1]" . . . . . 81.48 345 100.00 100.00 6.15e-04 . . . . 19581 1 14 no SP P04578 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 81.48 856 100.00 100.00 9.14e-04 . . . . 19581 1 15 no SP P04582 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 81.48 851 100.00 100.00 9.12e-04 . . . . 19581 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 . LYS . 19581 1 2 . LYS . 19581 1 3 . LYS . 19581 1 4 . LEU . 19581 1 5 . PHE . 19581 1 6 . ILE . 19581 1 7 . MET . 19581 1 8 . ILE . 19581 1 9 . VAL . 19581 1 10 . GLY . 19581 1 11 . GLY . 19581 1 12 . LEU . 19581 1 13 . VAL . 19581 1 14 . GLY . 19581 1 15 . LEU . 19581 1 16 . ARG . 19581 1 17 . ILE . 19581 1 18 . VAL . 19581 1 19 . PHE . 19581 1 20 . ALA . 19581 1 21 . VAL . 19581 1 22 . LEU . 19581 1 23 . SER . 19581 1 24 . ILE . 19581 1 25 . LYS . 19581 1 26 . LYS . 19581 1 27 . LYS . 19581 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 19581 1 . LYS 2 2 19581 1 . LYS 3 3 19581 1 . LEU 4 4 19581 1 . PHE 5 5 19581 1 . ILE 6 6 19581 1 . MET 7 7 19581 1 . ILE 8 8 19581 1 . VAL 9 9 19581 1 . GLY 10 10 19581 1 . GLY 11 11 19581 1 . LEU 12 12 19581 1 . VAL 13 13 19581 1 . GLY 14 14 19581 1 . LEU 15 15 19581 1 . ARG 16 16 19581 1 . ILE 17 17 19581 1 . VAL 18 18 19581 1 . PHE 19 19 19581 1 . ALA 20 20 19581 1 . VAL 21 21 19581 1 . LEU 22 22 19581 1 . SER 23 23 19581 1 . ILE 24 24 19581 1 . LYS 25 25 19581 1 . LYS 26 26 19581 1 . LYS 27 27 19581 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 19581 _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 $TMDp . 12721 virus . 'Human immunodeficiency virus' HIV . . Viruses . Lentivirus 'Human immunodeficiency virus' . . . . . . . . . . . . . . . . . . . . . 19581 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 19581 _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 $TMDp . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19581 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19581 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system hexafluoroisopropanol/water _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 TMDp 'natural abundance' . . 1 $TMDp . . 0.5 . . mM . . . . 19581 1 2 H2O 'natural abundance' . . . . . . 67.5 . . % . . . . 19581 1 3 D2O '[U-100% 2H]' . . . . . . 7.5 . . % . . . . 19581 1 4 hexafluoroisopropanol 'natural abundance' . . . . . . 25 . . % . . . . 19581 1 5 HEPES 'natural abundance' . . . . . . 2 . . mM . . . . 19581 1 6 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 19581 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 19581 _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 19581 1 pH 7.0 . pH 19581 1 pressure 1 . atm 19581 1 temperature 298 . K 19581 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19581 _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' . . 19581 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19581 1 processing 19581 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19581 _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 . . 19581 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19581 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19581 _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' . . 19581 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19581 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19581 _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' . . 19581 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19581 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 19581 _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 19581 _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 . . . 19581 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 19581 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19581 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19581 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19581 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19581 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 19581 _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 . . . . . . . . . 19581 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19581 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 19581 _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' 1 $sample_1 . 19581 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19581 1 3 '2D 1H-1H NOESY' 1 $sample_1 . 19581 1 4 '2D 1H-13C HSQC aliphatic' 1 $sample_1 . 19581 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 3.60 0.01 . 1 . . . A 1 LYS HA . 19581 1 2 . 1 1 1 1 LYS HB2 H 1 1.67 0.01 . 2 . . . A 1 LYS HB2 . 19581 1 3 . 1 1 1 1 LYS HB3 H 1 1.94 0.01 . 2 . . . A 1 LYS HB3 . 19581 1 4 . 1 1 1 1 LYS HG2 H 1 1.53 0.01 . 2 . . . A 1 LYS HG2 . 19581 1 5 . 1 1 1 1 LYS HG3 H 1 1.58 0.01 . 2 . . . A 1 LYS HG3 . 19581 1 6 . 1 1 1 1 LYS HD2 H 1 1.76 0.01 . 2 . . . A 1 LYS HD2 . 19581 1 7 . 1 1 1 1 LYS HD3 H 1 1.76 0.01 . 2 . . . A 1 LYS HD3 . 19581 1 8 . 1 1 1 1 LYS HE2 H 1 3.06 0.01 . 2 . . . A 1 LYS HE2 . 19581 1 9 . 1 1 1 1 LYS HE3 H 1 3.06 0.01 . 2 . . . A 1 LYS HE3 . 19581 1 10 . 1 1 1 1 LYS CA C 13 57.0 0.10 . 1 . . . A 1 LYS CA . 19581 1 11 . 1 1 1 1 LYS CB C 13 35.9 0.10 . 1 . . . A 1 LYS CB . 19581 1 12 . 1 1 1 1 LYS CG C 13 25.1 0.10 . 1 . . . A 1 LYS CG . 19581 1 13 . 1 1 1 1 LYS CD C 13 29.4 0.10 . 1 . . . A 1 LYS CD . 19581 1 14 . 1 1 1 1 LYS CE C 13 42.2 0.10 . 1 . . . A 1 LYS CE . 19581 1 15 . 1 1 2 2 LYS HA H 1 4.21 0.01 . 1 . . . A 2 LYS HA . 19581 1 16 . 1 1 2 2 LYS HB2 H 1 1.90 0.01 . 2 . . . A 2 LYS HB2 . 19581 1 17 . 1 1 2 2 LYS HB3 H 1 1.90 0.01 . 2 . . . A 2 LYS HB3 . 19581 1 18 . 1 1 2 2 LYS HD2 H 1 1.77 0.01 . 2 . . . A 2 LYS HD2 . 19581 1 19 . 1 1 2 2 LYS HD3 H 1 1.77 0.01 . 2 . . . A 2 LYS HD3 . 19581 1 20 . 1 1 2 2 LYS HE2 H 1 3.03 0.01 . 2 . . . A 2 LYS HE2 . 19581 1 21 . 1 1 2 2 LYS HE3 H 1 3.03 0.01 . 2 . . . A 2 LYS HE3 . 19581 1 22 . 1 1 2 2 LYS CA C 13 58.8 0.10 . 1 . . . A 2 LYS CA . 19581 1 23 . 1 1 2 2 LYS CB C 13 33.1 0.10 . 1 . . . A 2 LYS CB . 19581 1 24 . 1 1 3 3 LYS H H 1 8.17 0.01 . 1 . . . A 3 LYS H . 19581 1 25 . 1 1 3 3 LYS HA H 1 4.09 0.01 . 1 . . . A 3 LYS HA . 19581 1 26 . 1 1 3 3 LYS HB2 H 1 1.82 0.01 . 2 . . . A 3 LYS HB2 . 19581 1 27 . 1 1 3 3 LYS HB3 H 1 1.82 0.01 . 2 . . . A 3 LYS HB3 . 19581 1 28 . 1 1 3 3 LYS HG2 H 1 1.49 0.01 . 2 . . . A 3 LYS HG2 . 19581 1 29 . 1 1 3 3 LYS HG3 H 1 1.56 0.01 . 2 . . . A 3 LYS HG3 . 19581 1 30 . 1 1 3 3 LYS HD2 H 1 1.76 0.01 . 2 . . . A 3 LYS HD2 . 19581 1 31 . 1 1 3 3 LYS HD3 H 1 1.76 0.01 . 2 . . . A 3 LYS HD3 . 19581 1 32 . 1 1 3 3 LYS HE2 H 1 3.03 0.01 . 2 . . . A 3 LYS HE2 . 19581 1 33 . 1 1 3 3 LYS HE3 H 1 3.03 0.01 . 2 . . . A 3 LYS HE3 . 19581 1 34 . 1 1 3 3 LYS CA C 13 59.1 0.10 . 1 . . . A 3 LYS CA . 19581 1 35 . 1 1 3 3 LYS CB C 13 32.7 0.10 . 1 . . . A 3 LYS CB . 19581 1 36 . 1 1 3 3 LYS CG C 13 25.3 0.10 . 1 . . . A 3 LYS CG . 19581 1 37 . 1 1 3 3 LYS CE C 13 42.1 0.10 . 1 . . . A 3 LYS CE . 19581 1 38 . 1 1 4 4 LEU H H 1 7.21 0.01 . 1 . . . A 4 LEU H . 19581 1 39 . 1 1 4 4 LEU HA H 1 4.29 0.01 . 1 . . . A 4 LEU HA . 19581 1 40 . 1 1 4 4 LEU HB2 H 1 1.65 0.01 . 2 . . . A 4 LEU HB2 . 19581 1 41 . 1 1 4 4 LEU HB3 H 1 1.75 0.01 . 2 . . . A 4 LEU HB3 . 19581 1 42 . 1 1 4 4 LEU HG H 1 1.66 0.01 . 1 . . . A 4 LEU HG . 19581 1 43 . 1 1 4 4 LEU HD11 H 1 0.99 0.01 . 2 . . . A 4 LEU HD11 . 19581 1 44 . 1 1 4 4 LEU HD12 H 1 0.99 0.01 . 2 . . . A 4 LEU HD12 . 19581 1 45 . 1 1 4 4 LEU HD13 H 1 0.99 0.01 . 2 . . . A 4 LEU HD13 . 19581 1 46 . 1 1 4 4 LEU HD21 H 1 0.92 0.01 . 2 . . . A 4 LEU HD21 . 19581 1 47 . 1 1 4 4 LEU HD22 H 1 0.92 0.01 . 2 . . . A 4 LEU HD22 . 19581 1 48 . 1 1 4 4 LEU HD23 H 1 0.92 0.01 . 2 . . . A 4 LEU HD23 . 19581 1 49 . 1 1 4 4 LEU CA C 13 57.4 0.10 . 1 . . . A 4 LEU CA . 19581 1 50 . 1 1 4 4 LEU CB C 13 42.3 0.10 . 1 . . . A 4 LEU CB . 19581 1 51 . 1 1 4 4 LEU CG C 13 27.1 0.10 . 1 . . . A 4 LEU CG . 19581 1 52 . 1 1 4 4 LEU CD1 C 13 23.0 0.10 . 1 . . . A 4 LEU CD1 . 19581 1 53 . 1 1 4 4 LEU CD2 C 13 24.3 0.10 . 1 . . . A 4 LEU CD2 . 19581 1 54 . 1 1 5 5 PHE H H 1 7.67 0.01 . 1 . . . A 5 PHE H . 19581 1 55 . 1 1 5 5 PHE HA H 1 4.29 0.01 . 1 . . . A 5 PHE HA . 19581 1 56 . 1 1 5 5 PHE HB2 H 1 3.20 0.01 . 2 . . . A 5 PHE HB2 . 19581 1 57 . 1 1 5 5 PHE HB3 H 1 3.26 0.01 . 2 . . . A 5 PHE HB3 . 19581 1 58 . 1 1 5 5 PHE HD1 H 1 7.18 0.01 . 3 . . . A 5 PHE HD1 . 19581 1 59 . 1 1 5 5 PHE HD2 H 1 7.18 0.01 . 3 . . . A 5 PHE HD2 . 19581 1 60 . 1 1 5 5 PHE HE1 H 1 7.28 0.01 . 3 . . . A 5 PHE HE1 . 19581 1 61 . 1 1 5 5 PHE HE2 H 1 7.28 0.01 . 3 . . . A 5 PHE HE2 . 19581 1 62 . 1 1 5 5 PHE HZ H 1 7.24 0.01 . 1 . . . A 5 PHE HZ . 19581 1 63 . 1 1 5 5 PHE CA C 13 61.3 0.10 . 1 . . . A 5 PHE CA . 19581 1 64 . 1 1 5 5 PHE CB C 13 38.9 0.10 . 1 . . . A 5 PHE CB . 19581 1 65 . 1 1 6 6 ILE H H 1 7.79 0.01 . 1 . . . A 6 ILE H . 19581 1 66 . 1 1 6 6 ILE HA H 1 3.72 0.01 . 1 . . . A 6 ILE HA . 19581 1 67 . 1 1 6 6 ILE HB H 1 1.97 0.01 . 1 . . . A 6 ILE HB . 19581 1 68 . 1 1 6 6 ILE HG12 H 1 1.34 0.01 . 2 . . . A 6 ILE HG12 . 19581 1 69 . 1 1 6 6 ILE HG13 H 1 1.74 0.01 . 2 . . . A 6 ILE HG13 . 19581 1 70 . 1 1 6 6 ILE HG21 H 1 0.97 0.01 . 1 . . . A 6 ILE HG21 . 19581 1 71 . 1 1 6 6 ILE HG22 H 1 0.97 0.01 . 1 . . . A 6 ILE HG22 . 19581 1 72 . 1 1 6 6 ILE HG23 H 1 0.97 0.01 . 1 . . . A 6 ILE HG23 . 19581 1 73 . 1 1 6 6 ILE HD11 H 1 0.92 0.01 . 1 . . . A 6 ILE HD11 . 19581 1 74 . 1 1 6 6 ILE HD12 H 1 0.92 0.01 . 1 . . . A 6 ILE HD12 . 19581 1 75 . 1 1 6 6 ILE HD13 H 1 0.92 0.01 . 1 . . . A 6 ILE HD13 . 19581 1 76 . 1 1 6 6 ILE CA C 13 64.4 0.10 . 1 . . . A 6 ILE CA . 19581 1 77 . 1 1 6 6 ILE CB C 13 38.0 0.10 . 1 . . . A 6 ILE CB . 19581 1 78 . 1 1 6 6 ILE CG1 C 13 28.5 0.10 . 1 . . . A 6 ILE CG1 . 19581 1 79 . 1 1 6 6 ILE CG2 C 13 16.7 0.10 . 1 . . . A 6 ILE CG2 . 19581 1 80 . 1 1 6 6 ILE CD1 C 13 12.1 0.10 . 1 . . . A 6 ILE CD1 . 19581 1 81 . 1 1 7 7 MET H H 1 7.80 0.01 . 1 . . . A 7 MET H . 19581 1 82 . 1 1 7 7 MET HA H 1 4.17 0.01 . 1 . . . A 7 MET HA . 19581 1 83 . 1 1 7 7 MET HB2 H 1 2.23 0.01 . 2 . . . A 7 MET HB2 . 19581 1 84 . 1 1 7 7 MET HB3 H 1 2.37 0.01 . 2 . . . A 7 MET HB3 . 19581 1 85 . 1 1 7 7 MET HG2 H 1 2.59 0.01 . 2 . . . A 7 MET HG2 . 19581 1 86 . 1 1 7 7 MET HG3 H 1 2.78 0.01 . 2 . . . A 7 MET HG3 . 19581 1 87 . 1 1 7 7 MET HE1 H 1 2.09 0.01 . 1 . . . A 7 MET HE1 . 19581 1 88 . 1 1 7 7 MET HE2 H 1 2.09 0.01 . 1 . . . A 7 MET HE2 . 19581 1 89 . 1 1 7 7 MET HE3 H 1 2.09 0.01 . 1 . . . A 7 MET HE3 . 19581 1 90 . 1 1 7 7 MET CA C 13 58.7 0.10 . 1 . . . A 7 MET CA . 19581 1 91 . 1 1 7 7 MET CB C 13 32.5 0.10 . 1 . . . A 7 MET CB . 19581 1 92 . 1 1 7 7 MET CG C 13 31.9 0.10 . 1 . . . A 7 MET CG . 19581 1 93 . 1 1 7 7 MET CE C 13 15.8 0.10 . 1 . . . A 7 MET CE . 19581 1 94 . 1 1 8 8 ILE H H 1 8.19 0.01 . 1 . . . A 8 ILE H . 19581 1 95 . 1 1 8 8 ILE HA H 1 3.83 0.01 . 1 . . . A 8 ILE HA . 19581 1 96 . 1 1 8 8 ILE HB H 1 1.98 0.01 . 1 . . . A 8 ILE HB . 19581 1 97 . 1 1 8 8 ILE HG12 H 1 1.15 0.01 . 2 . . . A 8 ILE HG12 . 19581 1 98 . 1 1 8 8 ILE HG13 H 1 1.80 0.01 . 2 . . . A 8 ILE HG13 . 19581 1 99 . 1 1 8 8 ILE HG21 H 1 0.91 0.01 . 1 . . . A 8 ILE HG21 . 19581 1 100 . 1 1 8 8 ILE HG22 H 1 0.91 0.01 . 1 . . . A 8 ILE HG22 . 19581 1 101 . 1 1 8 8 ILE HG23 H 1 0.91 0.01 . 1 . . . A 8 ILE HG23 . 19581 1 102 . 1 1 8 8 ILE HD11 H 1 0.88 0.01 . 1 . . . A 8 ILE HD11 . 19581 1 103 . 1 1 8 8 ILE HD12 H 1 0.88 0.01 . 1 . . . A 8 ILE HD12 . 19581 1 104 . 1 1 8 8 ILE HD13 H 1 0.88 0.01 . 1 . . . A 8 ILE HD13 . 19581 1 105 . 1 1 8 8 ILE CA C 13 65.1 0.10 . 1 . . . A 8 ILE CA . 19581 1 106 . 1 1 8 8 ILE CB C 13 38.4 0.10 . 1 . . . A 8 ILE CB . 19581 1 107 . 1 1 8 8 ILE CG1 C 13 28.5 0.10 . 1 . . . A 8 ILE CG1 . 19581 1 108 . 1 1 8 8 ILE CG2 C 13 15.9 0.10 . 1 . . . A 8 ILE CG2 . 19581 1 109 . 1 1 8 8 ILE CD1 C 13 12.1 0.10 . 1 . . . A 8 ILE CD1 . 19581 1 110 . 1 1 9 9 VAL H H 1 8.35 0.01 . 1 . . . A 9 VAL H . 19581 1 111 . 1 1 9 9 VAL HA H 1 3.64 0.01 . 1 . . . A 9 VAL HA . 19581 1 112 . 1 1 9 9 VAL HB H 1 1.89 0.01 . 1 . . . A 9 VAL HB . 19581 1 113 . 1 1 9 9 VAL HG11 H 1 0.85 0.01 . 2 . . . A 9 VAL HG11 . 19581 1 114 . 1 1 9 9 VAL HG12 H 1 0.85 0.01 . 2 . . . A 9 VAL HG12 . 19581 1 115 . 1 1 9 9 VAL HG13 H 1 0.85 0.01 . 2 . . . A 9 VAL HG13 . 19581 1 116 . 1 1 9 9 VAL HG21 H 1 0.77 0.01 . 2 . . . A 9 VAL HG21 . 19581 1 117 . 1 1 9 9 VAL HG22 H 1 0.77 0.01 . 2 . . . A 9 VAL HG22 . 19581 1 118 . 1 1 9 9 VAL HG23 H 1 0.77 0.01 . 2 . . . A 9 VAL HG23 . 19581 1 119 . 1 1 9 9 VAL CA C 13 67.0 0.10 . 1 . . . A 9 VAL CA . 19581 1 120 . 1 1 9 9 VAL CB C 13 31.5 0.10 . 1 . . . A 9 VAL CB . 19581 1 121 . 1 1 9 9 VAL CG1 C 13 20.4 0.10 . 1 . . . A 9 VAL CG1 . 19581 1 122 . 1 1 9 9 VAL CG2 C 13 21.8 0.10 . 1 . . . A 9 VAL CG2 . 19581 1 123 . 1 1 10 10 GLY H H 1 8.37 0.01 . 1 . . . A 10 GLY H . 19581 1 124 . 1 1 10 10 GLY HA2 H 1 3.83 0.01 . 2 . . . A 10 GLY HA2 . 19581 1 125 . 1 1 10 10 GLY HA3 H 1 3.90 0.01 . 2 . . . A 10 GLY HA3 . 19581 1 126 . 1 1 10 10 GLY CA C 13 46.9 0.10 . 1 . . . A 10 GLY CA . 19581 1 127 . 1 1 11 11 GLY H H 1 7.80 0.01 . 1 . . . A 11 GLY H . 19581 1 128 . 1 1 11 11 GLY HA2 H 1 3.94 0.01 . 2 . . . A 11 GLY HA2 . 19581 1 129 . 1 1 11 11 GLY HA3 H 1 4.01 0.01 . 2 . . . A 11 GLY HA3 . 19581 1 130 . 1 1 11 11 GLY CA C 13 46.3 0.10 . 1 . . . A 11 GLY CA . 19581 1 131 . 1 1 12 12 LEU H H 1 8.07 0.01 . 1 . . . A 12 LEU H . 19581 1 132 . 1 1 12 12 LEU HA H 1 4.26 0.01 . 1 . . . A 12 LEU HA . 19581 1 133 . 1 1 12 12 LEU HB2 H 1 1.59 0.01 . 2 . . . A 12 LEU HB2 . 19581 1 134 . 1 1 12 12 LEU HB3 H 1 2.04 0.01 . 2 . . . A 12 LEU HB3 . 19581 1 135 . 1 1 12 12 LEU HG H 1 1.87 0.01 . 1 . . . A 12 LEU HG . 19581 1 136 . 1 1 12 12 LEU HD11 H 1 0.88 0.01 . 2 . . . A 12 LEU HD11 . 19581 1 137 . 1 1 12 12 LEU HD12 H 1 0.88 0.01 . 2 . . . A 12 LEU HD12 . 19581 1 138 . 1 1 12 12 LEU HD13 H 1 0.88 0.01 . 2 . . . A 12 LEU HD13 . 19581 1 139 . 1 1 12 12 LEU HD21 H 1 0.91 0.01 . 2 . . . A 12 LEU HD21 . 19581 1 140 . 1 1 12 12 LEU HD22 H 1 0.91 0.01 . 2 . . . A 12 LEU HD22 . 19581 1 141 . 1 1 12 12 LEU HD23 H 1 0.91 0.01 . 2 . . . A 12 LEU HD23 . 19581 1 142 . 1 1 12 12 LEU CA C 13 57.8 0.10 . 1 . . . A 12 LEU CA . 19581 1 143 . 1 1 12 12 LEU CB C 13 42.1 0.10 . 1 . . . A 12 LEU CB . 19581 1 144 . 1 1 12 12 LEU CG C 13 26.7 0.10 . 1 . . . A 12 LEU CG . 19581 1 145 . 1 1 12 12 LEU CD1 C 13 22.0 0.10 . 1 . . . A 12 LEU CD1 . 19581 1 146 . 1 1 12 12 LEU CD2 C 13 24.2 0.10 . 1 . . . A 12 LEU CD2 . 19581 1 147 . 1 1 13 13 VAL H H 1 8.45 0.01 . 1 . . . A 13 VAL H . 19581 1 148 . 1 1 13 13 VAL HA H 1 3.70 0.01 . 1 . . . A 13 VAL HA . 19581 1 149 . 1 1 13 13 VAL HB H 1 2.19 0.01 . 1 . . . A 13 VAL HB . 19581 1 150 . 1 1 13 13 VAL HG11 H 1 0.99 0.01 . 2 . . . A 13 VAL HG11 . 19581 1 151 . 1 1 13 13 VAL HG12 H 1 0.99 0.01 . 2 . . . A 13 VAL HG12 . 19581 1 152 . 1 1 13 13 VAL HG13 H 1 0.99 0.01 . 2 . . . A 13 VAL HG13 . 19581 1 153 . 1 1 13 13 VAL HG21 H 1 1.07 0.01 . 2 . . . A 13 VAL HG21 . 19581 1 154 . 1 1 13 13 VAL HG22 H 1 1.07 0.01 . 2 . . . A 13 VAL HG22 . 19581 1 155 . 1 1 13 13 VAL HG23 H 1 1.07 0.01 . 2 . . . A 13 VAL HG23 . 19581 1 156 . 1 1 13 13 VAL CA C 13 66.7 0.10 . 1 . . . A 13 VAL CA . 19581 1 157 . 1 1 13 13 VAL CB C 13 31.9 0.10 . 1 . . . A 13 VAL CB . 19581 1 158 . 1 1 13 13 VAL CG1 C 13 20.4 0.10 . 1 . . . A 13 VAL CG1 . 19581 1 159 . 1 1 13 13 VAL CG2 C 13 21.8 0.10 . 1 . . . A 13 VAL CG2 . 19581 1 160 . 1 1 14 14 GLY H H 1 7.90 0.01 . 1 . . . A 14 GLY H . 19581 1 161 . 1 1 14 14 GLY HA2 H 1 3.88 0.01 . 2 . . . A 14 GLY HA2 . 19581 1 162 . 1 1 14 14 GLY HA3 H 1 3.88 0.01 . 2 . . . A 14 GLY HA3 . 19581 1 163 . 1 1 14 14 GLY CA C 13 47.0 0.10 . 1 . . . A 14 GLY CA . 19581 1 164 . 1 1 15 15 LEU H H 1 7.80 0.01 . 1 . . . A 15 LEU H . 19581 1 165 . 1 1 15 15 LEU HA H 1 4.12 0.01 . 1 . . . A 15 LEU HA . 19581 1 166 . 1 1 15 15 LEU HB2 H 1 1.63 0.01 . 2 . . . A 15 LEU HB2 . 19581 1 167 . 1 1 15 15 LEU HB3 H 1 1.83 0.01 . 2 . . . A 15 LEU HB3 . 19581 1 168 . 1 1 15 15 LEU HG H 1 1.73 0.01 . 1 . . . A 15 LEU HG . 19581 1 169 . 1 1 15 15 LEU HD11 H 1 0.88 0.01 . 2 . . . A 15 LEU HD11 . 19581 1 170 . 1 1 15 15 LEU HD12 H 1 0.88 0.01 . 2 . . . A 15 LEU HD12 . 19581 1 171 . 1 1 15 15 LEU HD13 H 1 0.88 0.01 . 2 . . . A 15 LEU HD13 . 19581 1 172 . 1 1 15 15 LEU HD21 H 1 0.92 0.01 . 2 . . . A 15 LEU HD21 . 19581 1 173 . 1 1 15 15 LEU HD22 H 1 0.92 0.01 . 2 . . . A 15 LEU HD22 . 19581 1 174 . 1 1 15 15 LEU HD23 H 1 0.92 0.01 . 2 . . . A 15 LEU HD23 . 19581 1 175 . 1 1 15 15 LEU CA C 13 57.7 0.10 . 1 . . . A 15 LEU CA . 19581 1 176 . 1 1 15 15 LEU CB C 13 42.0 0.10 . 1 . . . A 15 LEU CB . 19581 1 177 . 1 1 15 15 LEU CG C 13 26.7 0.10 . 1 . . . A 15 LEU CG . 19581 1 178 . 1 1 15 15 LEU CD1 C 13 22.7 0.10 . 1 . . . A 15 LEU CD1 . 19581 1 179 . 1 1 15 15 LEU CD2 C 13 23.7 0.10 . 1 . . . A 15 LEU CD2 . 19581 1 180 . 1 1 16 16 ARG H H 1 7.75 0.01 . 1 . . . A 16 ARG H . 19581 1 181 . 1 1 16 16 ARG HA H 1 4.11 0.01 . 1 . . . A 16 ARG HA . 19581 1 182 . 1 1 16 16 ARG HB2 H 1 2.09 0.01 . 2 . . . A 16 ARG HB2 . 19581 1 183 . 1 1 16 16 ARG HB3 H 1 2.14 0.01 . 2 . . . A 16 ARG HB3 . 19581 1 184 . 1 1 16 16 ARG HG2 H 1 1.81 0.01 . 2 . . . A 16 ARG HG2 . 19581 1 185 . 1 1 16 16 ARG HG3 H 1 1.93 0.01 . 2 . . . A 16 ARG HG3 . 19581 1 186 . 1 1 16 16 ARG HD2 H 1 3.21 0.01 . 2 . . . A 16 ARG HD2 . 19581 1 187 . 1 1 16 16 ARG HD3 H 1 3.26 0.01 . 2 . . . A 16 ARG HD3 . 19581 1 188 . 1 1 16 16 ARG HE H 1 7.10 0.01 . 1 . . . A 16 ARG HE . 19581 1 189 . 1 1 16 16 ARG CA C 13 59.2 0.10 . 1 . . . A 16 ARG CA . 19581 1 190 . 1 1 16 16 ARG CB C 13 29.4 0.10 . 1 . . . A 16 ARG CB . 19581 1 191 . 1 1 16 16 ARG CG C 13 27.3 0.10 . 1 . . . A 16 ARG CG . 19581 1 192 . 1 1 16 16 ARG CD C 13 43.2 0.10 . 1 . . . A 16 ARG CD . 19581 1 193 . 1 1 17 17 ILE H H 1 7.91 0.01 . 1 . . . A 17 ILE H . 19581 1 194 . 1 1 17 17 ILE HA H 1 3.87 0.01 . 1 . . . A 17 ILE HA . 19581 1 195 . 1 1 17 17 ILE HB H 1 2.14 0.01 . 1 . . . A 17 ILE HB . 19581 1 196 . 1 1 17 17 ILE HG12 H 1 1.18 0.01 . 2 . . . A 17 ILE HG12 . 19581 1 197 . 1 1 17 17 ILE HG13 H 1 1.80 0.01 . 2 . . . A 17 ILE HG13 . 19581 1 198 . 1 1 17 17 ILE HG21 H 1 0.97 0.01 . 1 . . . A 17 ILE HG21 . 19581 1 199 . 1 1 17 17 ILE HG22 H 1 0.97 0.01 . 1 . . . A 17 ILE HG22 . 19581 1 200 . 1 1 17 17 ILE HG23 H 1 0.97 0.01 . 1 . . . A 17 ILE HG23 . 19581 1 201 . 1 1 17 17 ILE HD11 H 1 0.89 0.01 . 1 . . . A 17 ILE HD11 . 19581 1 202 . 1 1 17 17 ILE HD12 H 1 0.89 0.01 . 1 . . . A 17 ILE HD12 . 19581 1 203 . 1 1 17 17 ILE HD13 H 1 0.89 0.01 . 1 . . . A 17 ILE HD13 . 19581 1 204 . 1 1 17 17 ILE CA C 13 65.0 0.10 . 1 . . . A 17 ILE CA . 19581 1 205 . 1 1 17 17 ILE CB C 13 37.9 0.10 . 1 . . . A 17 ILE CB . 19581 1 206 . 1 1 17 17 ILE CG1 C 13 28.5 0.10 . 1 . . . A 17 ILE CG1 . 19581 1 207 . 1 1 17 17 ILE CG2 C 13 16.3 0.10 . 1 . . . A 17 ILE CG2 . 19581 1 208 . 1 1 18 18 VAL H H 1 8.03 0.01 . 1 . . . A 18 VAL H . 19581 1 209 . 1 1 18 18 VAL HA H 1 3.56 0.01 . 1 . . . A 18 VAL HA . 19581 1 210 . 1 1 18 18 VAL HB H 1 2.19 0.01 . 1 . . . A 18 VAL HB . 19581 1 211 . 1 1 18 18 VAL HG11 H 1 0.90 0.01 . 2 . . . A 18 VAL HG11 . 19581 1 212 . 1 1 18 18 VAL HG12 H 1 0.90 0.01 . 2 . . . A 18 VAL HG12 . 19581 1 213 . 1 1 18 18 VAL HG13 H 1 0.90 0.01 . 2 . . . A 18 VAL HG13 . 19581 1 214 . 1 1 18 18 VAL HG21 H 1 1.07 0.01 . 2 . . . A 18 VAL HG21 . 19581 1 215 . 1 1 18 18 VAL HG22 H 1 1.07 0.01 . 2 . . . A 18 VAL HG22 . 19581 1 216 . 1 1 18 18 VAL HG23 H 1 1.07 0.01 . 2 . . . A 18 VAL HG23 . 19581 1 217 . 1 1 18 18 VAL CA C 13 67.5 0.10 . 1 . . . A 18 VAL CA . 19581 1 218 . 1 1 18 18 VAL CB C 13 31.6 0.10 . 1 . . . A 18 VAL CB . 19581 1 219 . 1 1 18 18 VAL CG1 C 13 20.2 0.10 . 1 . . . A 18 VAL CG1 . 19581 1 220 . 1 1 18 18 VAL CG2 C 13 22.0 0.10 . 1 . . . A 18 VAL CG2 . 19581 1 221 . 1 1 19 19 PHE H H 1 8.37 0.01 . 1 . . . A 19 PHE H . 19581 1 222 . 1 1 19 19 PHE HA H 1 4.34 0.01 . 1 . . . A 19 PHE HA . 19581 1 223 . 1 1 19 19 PHE HB2 H 1 3.24 0.01 . 2 . . . A 19 PHE HB2 . 19581 1 224 . 1 1 19 19 PHE HB3 H 1 3.24 0.01 . 2 . . . A 19 PHE HB3 . 19581 1 225 . 1 1 19 19 PHE HD1 H 1 7.25 0.01 . 3 . . . A 19 PHE HD1 . 19581 1 226 . 1 1 19 19 PHE HD2 H 1 7.25 0.01 . 3 . . . A 19 PHE HD2 . 19581 1 227 . 1 1 19 19 PHE HE1 H 1 7.27 0.01 . 3 . . . A 19 PHE HE1 . 19581 1 228 . 1 1 19 19 PHE HE2 H 1 7.27 0.01 . 3 . . . A 19 PHE HE2 . 19581 1 229 . 1 1 19 19 PHE CA C 13 61.0 0.10 . 1 . . . A 19 PHE CA . 19581 1 230 . 1 1 19 19 PHE CB C 13 38.4 0.10 . 1 . . . A 19 PHE CB . 19581 1 231 . 1 1 20 20 ALA H H 1 8.19 0.01 . 1 . . . A 20 ALA H . 19581 1 232 . 1 1 20 20 ALA HA H 1 4.15 0.01 . 1 . . . A 20 ALA HA . 19581 1 233 . 1 1 20 20 ALA HB1 H 1 1.69 0.01 . 1 . . . A 20 ALA HB1 . 19581 1 234 . 1 1 20 20 ALA HB2 H 1 1.69 0.01 . 1 . . . A 20 ALA HB2 . 19581 1 235 . 1 1 20 20 ALA HB3 H 1 1.69 0.01 . 1 . . . A 20 ALA HB3 . 19581 1 236 . 1 1 20 20 ALA CA C 13 55.9 0.10 . 1 . . . A 20 ALA CA . 19581 1 237 . 1 1 20 20 ALA CB C 13 17.4 0.10 . 1 . . . A 20 ALA CB . 19581 1 238 . 1 1 21 21 VAL H H 1 8.69 0.01 . 1 . . . A 21 VAL H . 19581 1 239 . 1 1 21 21 VAL HA H 1 3.63 0.01 . 1 . . . A 21 VAL HA . 19581 1 240 . 1 1 21 21 VAL HB H 1 2.29 0.01 . 1 . . . A 21 VAL HB . 19581 1 241 . 1 1 21 21 VAL HG11 H 1 0.96 0.01 . 2 . . . A 21 VAL HG11 . 19581 1 242 . 1 1 21 21 VAL HG12 H 1 0.96 0.01 . 2 . . . A 21 VAL HG12 . 19581 1 243 . 1 1 21 21 VAL HG13 H 1 0.96 0.01 . 2 . . . A 21 VAL HG13 . 19581 1 244 . 1 1 21 21 VAL HG21 H 1 1.12 0.01 . 2 . . . A 21 VAL HG21 . 19581 1 245 . 1 1 21 21 VAL HG22 H 1 1.12 0.01 . 2 . . . A 21 VAL HG22 . 19581 1 246 . 1 1 21 21 VAL HG23 H 1 1.12 0.01 . 2 . . . A 21 VAL HG23 . 19581 1 247 . 1 1 21 21 VAL CA C 13 67.3 0.10 . 1 . . . A 21 VAL CA . 19581 1 248 . 1 1 21 21 VAL CB C 13 31.7 0.10 . 1 . . . A 21 VAL CB . 19581 1 249 . 1 1 21 21 VAL CG1 C 13 20.5 0.10 . 1 . . . A 21 VAL CG1 . 19581 1 250 . 1 1 21 21 VAL CG2 C 13 21.8 0.10 . 1 . . . A 21 VAL CG2 . 19581 1 251 . 1 1 22 22 LEU H H 1 8.91 0.01 . 1 . . . A 22 LEU H . 19581 1 252 . 1 1 22 22 LEU HA H 1 4.05 0.01 . 1 . . . A 22 LEU HA . 19581 1 253 . 1 1 22 22 LEU HB2 H 1 1.46 0.01 . 2 . . . A 22 LEU HB2 . 19581 1 254 . 1 1 22 22 LEU HB3 H 1 1.94 0.01 . 2 . . . A 22 LEU HB3 . 19581 1 255 . 1 1 22 22 LEU HG H 1 1.94 0.01 . 1 . . . A 22 LEU HG . 19581 1 256 . 1 1 22 22 LEU HD11 H 1 0.86 0.01 . 2 . . . A 22 LEU HD11 . 19581 1 257 . 1 1 22 22 LEU HD12 H 1 0.86 0.01 . 2 . . . A 22 LEU HD12 . 19581 1 258 . 1 1 22 22 LEU HD13 H 1 0.86 0.01 . 2 . . . A 22 LEU HD13 . 19581 1 259 . 1 1 22 22 LEU HD21 H 1 0.85 0.01 . 2 . . . A 22 LEU HD21 . 19581 1 260 . 1 1 22 22 LEU HD22 H 1 0.85 0.01 . 2 . . . A 22 LEU HD22 . 19581 1 261 . 1 1 22 22 LEU HD23 H 1 0.85 0.01 . 2 . . . A 22 LEU HD23 . 19581 1 262 . 1 1 22 22 LEU CA C 13 58.4 0.10 . 1 . . . A 22 LEU CA . 19581 1 263 . 1 1 22 22 LEU CB C 13 41.7 0.10 . 1 . . . A 22 LEU CB . 19581 1 264 . 1 1 22 22 LEU CG C 13 26.6 0.10 . 1 . . . A 22 LEU CG . 19581 1 265 . 1 1 22 22 LEU CD1 C 13 21.8 0.10 . 1 . . . A 22 LEU CD1 . 19581 1 266 . 1 1 22 22 LEU CD2 C 13 24.5 0.10 . 1 . . . A 22 LEU CD2 . 19581 1 267 . 1 1 23 23 SER H H 1 8.07 0.01 . 1 . . . A 23 SER H . 19581 1 268 . 1 1 23 23 SER HA H 1 4.13 0.01 . 1 . . . A 23 SER HA . 19581 1 269 . 1 1 23 23 SER HB2 H 1 3.86 0.01 . 2 . . . A 23 SER HB2 . 19581 1 270 . 1 1 23 23 SER HB3 H 1 4.16 0.01 . 2 . . . A 23 SER HB3 . 19581 1 271 . 1 1 23 23 SER CA C 13 62.5 0.10 . 1 . . . A 23 SER CA . 19581 1 272 . 1 1 23 23 SER CB C 13 62.7 0.10 . 1 . . . A 23 SER CB . 19581 1 273 . 1 1 24 24 ILE H H 1 8.10 0.01 . 1 . . . A 24 ILE H . 19581 1 274 . 1 1 24 24 ILE HA H 1 3.83 0.01 . 1 . . . A 24 ILE HA . 19581 1 275 . 1 1 24 24 ILE HB H 1 2.09 0.01 . 1 . . . A 24 ILE HB . 19581 1 276 . 1 1 24 24 ILE HG12 H 1 1.16 0.01 . 2 . . . A 24 ILE HG12 . 19581 1 277 . 1 1 24 24 ILE HG13 H 1 1.85 0.01 . 2 . . . A 24 ILE HG13 . 19581 1 278 . 1 1 24 24 ILE HG21 H 1 0.97 0.01 . 1 . . . A 24 ILE HG21 . 19581 1 279 . 1 1 24 24 ILE HG22 H 1 0.97 0.01 . 1 . . . A 24 ILE HG22 . 19581 1 280 . 1 1 24 24 ILE HG23 H 1 0.97 0.01 . 1 . . . A 24 ILE HG23 . 19581 1 281 . 1 1 24 24 ILE HD11 H 1 0.90 0.01 . 1 . . . A 24 ILE HD11 . 19581 1 282 . 1 1 24 24 ILE HD12 H 1 0.90 0.01 . 1 . . . A 24 ILE HD12 . 19581 1 283 . 1 1 24 24 ILE HD13 H 1 0.90 0.01 . 1 . . . A 24 ILE HD13 . 19581 1 284 . 1 1 24 24 ILE CA C 13 64.9 0.10 . 1 . . . A 24 ILE CA . 19581 1 285 . 1 1 24 24 ILE CB C 13 38.3 0.10 . 1 . . . A 24 ILE CB . 19581 1 286 . 1 1 24 24 ILE CG1 C 13 28.8 0.10 . 1 . . . A 24 ILE CG1 . 19581 1 287 . 1 1 25 25 LYS H H 1 8.54 0.01 . 1 . . . A 25 LYS H . 19581 1 288 . 1 1 25 25 LYS HA H 1 4.12 0.01 . 1 . . . A 25 LYS HA . 19581 1 289 . 1 1 25 25 LYS HB2 H 1 1.96 0.01 . 2 . . . A 25 LYS HB2 . 19581 1 290 . 1 1 25 25 LYS HB3 H 1 2.05 0.01 . 2 . . . A 25 LYS HB3 . 19581 1 291 . 1 1 25 25 LYS HG2 H 1 1.58 0.01 . 2 . . . A 25 LYS HG2 . 19581 1 292 . 1 1 25 25 LYS HG3 H 1 1.63 0.01 . 2 . . . A 25 LYS HG3 . 19581 1 293 . 1 1 25 25 LYS HD2 H 1 1.71 0.01 . 2 . . . A 25 LYS HD2 . 19581 1 294 . 1 1 25 25 LYS HD3 H 1 1.71 0.01 . 2 . . . A 25 LYS HD3 . 19581 1 295 . 1 1 25 25 LYS HE2 H 1 2.96 0.01 . 2 . . . A 25 LYS HE2 . 19581 1 296 . 1 1 25 25 LYS HE3 H 1 2.96 0.01 . 2 . . . A 25 LYS HE3 . 19581 1 297 . 1 1 25 25 LYS CA C 13 58.6 0.10 . 1 . . . A 25 LYS CA . 19581 1 298 . 1 1 25 25 LYS CB C 13 32.0 0.10 . 1 . . . A 25 LYS CB . 19581 1 299 . 1 1 25 25 LYS CG C 13 24.8 0.10 . 1 . . . A 25 LYS CG . 19581 1 300 . 1 1 25 25 LYS CD C 13 28.8 0.10 . 1 . . . A 25 LYS CD . 19581 1 301 . 1 1 25 25 LYS CE C 13 42.0 0.10 . 1 . . . A 25 LYS CE . 19581 1 302 . 1 1 26 26 LYS H H 1 8.35 0.01 . 1 . . . A 26 LYS H . 19581 1 303 . 1 1 26 26 LYS HA H 1 4.20 0.01 . 1 . . . A 26 LYS HA . 19581 1 304 . 1 1 26 26 LYS HB2 H 1 1.99 0.01 . 2 . . . A 26 LYS HB2 . 19581 1 305 . 1 1 26 26 LYS HB3 H 1 1.99 0.01 . 2 . . . A 26 LYS HB3 . 19581 1 306 . 1 1 26 26 LYS HG2 H 1 1.58 0.01 . 2 . . . A 26 LYS HG2 . 19581 1 307 . 1 1 26 26 LYS HG3 H 1 1.58 0.01 . 2 . . . A 26 LYS HG3 . 19581 1 308 . 1 1 26 26 LYS HD2 H 1 1.75 0.01 . 2 . . . A 26 LYS HD2 . 19581 1 309 . 1 1 26 26 LYS HD3 H 1 1.75 0.01 . 2 . . . A 26 LYS HD3 . 19581 1 310 . 1 1 26 26 LYS CA C 13 57.8 0.10 . 1 . . . A 26 LYS CA . 19581 1 311 . 1 1 26 26 LYS CB C 13 32.4 0.10 . 1 . . . A 26 LYS CB . 19581 1 312 . 1 1 26 26 LYS CG C 13 24.8 0.10 . 1 . . . A 26 LYS CG . 19581 1 313 . 1 1 27 27 LYS H H 1 7.85 0.01 . 1 . . . A 27 LYS H . 19581 1 314 . 1 1 27 27 LYS HA H 1 4.21 0.01 . 1 . . . A 27 LYS HA . 19581 1 315 . 1 1 27 27 LYS HB2 H 1 2.01 0.01 . 2 . . . A 27 LYS HB2 . 19581 1 316 . 1 1 27 27 LYS HB3 H 1 2.01 0.01 . 2 . . . A 27 LYS HB3 . 19581 1 317 . 1 1 27 27 LYS HG2 H 1 1.58 0.01 . 2 . . . A 27 LYS HG2 . 19581 1 318 . 1 1 27 27 LYS HG3 H 1 1.65 0.01 . 2 . . . A 27 LYS HG3 . 19581 1 319 . 1 1 27 27 LYS HD2 H 1 1.76 0.01 . 2 . . . A 27 LYS HD2 . 19581 1 320 . 1 1 27 27 LYS HD3 H 1 1.76 0.01 . 2 . . . A 27 LYS HD3 . 19581 1 321 . 1 1 27 27 LYS HE2 H 1 3.06 0.01 . 2 . . . A 27 LYS HE2 . 19581 1 322 . 1 1 27 27 LYS HE3 H 1 3.06 0.01 . 2 . . . A 27 LYS HE3 . 19581 1 323 . 1 1 27 27 LYS CA C 13 57.3 0.10 . 1 . . . A 27 LYS CA . 19581 1 324 . 1 1 27 27 LYS CB C 13 32.7 0.10 . 1 . . . A 27 LYS CB . 19581 1 325 . 1 1 27 27 LYS CD C 13 29.0 0.10 . 1 . . . A 27 LYS CD . 19581 1 stop_ save_