data_25031 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25031 _Entry.Title ; NMR structure of spider toxin Mu-TRTX-Hhn2b ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-19 _Entry.Accession_date 2014-06-19 _Entry.Last_release_date 2015-07-13 _Entry.Original_release_date 2015-07-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Julie Klint . K. . 25031 2 Yanni Chin . K.Y. . 25031 3 Mehdi Mobli . . . 25031 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' . 25031 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NaV1.7 . 25031 'Spider toxin' . 25031 'Voltage gated ion channel' . 25031 peptide . 25031 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25031 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 140 25031 '15N chemical shifts' 35 25031 '1H chemical shifts' 217 25031 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 . . 2015-07-13 . original BMRB . 25031 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MQF 'BMRB Entry Tracking System' 25031 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25031 _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 ; Rational engineering defines a molecular switch that is essential for activity of spider-venom peptides against the analgesics target NaV1.7 ; _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 Julie Klint . K. . 25031 1 2 Yanni Chin . K.Y. . 25031 1 3 Glenn King . F. . 25031 1 4 Mehdi Mobli . . . 25031 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25031 _Assembly.ID 1 _Assembly.Name 'spider-venom peptides against the analgesics target NaV1' _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 Hhn2b 1 $Hhn2b A . yes native no no . . . 25031 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 25031 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 25031 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 25031 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hhn2b _Entity.Sf_category entity _Entity.Sf_framecode Hhn2b _Entity.Entry_ID 25031 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AECKGFGKSCVPGKNECCSG YACNSRDKWCKVLL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3691.338 _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 1NIX . "Three Dimensional Solution Structure Of Hainantoxin-I By 2d 1h-Nmr" . . . . . 97.06 34 100.00 100.00 9.20e-14 . . . . 25031 1 2 no PDB 2MQF . "Nmr Structure Of Spider Toxin-trtx-hhn2b" . . . . . 100.00 34 100.00 100.00 2.04e-14 . . . . 25031 1 3 no GB ADB56669 . "HNTX-I precursor [Haplopelma hainanum]" . . . . . 97.06 83 100.00 100.00 1.75e-14 . . . . 25031 1 4 no GB ADB56670 . "HNTX-I.2 precursor [Haplopelma hainanum]" . . . . . 97.06 83 100.00 100.00 1.77e-14 . . . . 25031 1 5 no GB ADB56671 . "HNTX-I.3 precursor [Haplopelma hainanum]" . . . . . 97.06 83 100.00 100.00 1.75e-14 . . . . 25031 1 6 no SP D2Y1X6 . "RecName: Full=Mu-theraphotoxin-Hhn2b; Short=Mu-TRTX-Hhn2b; AltName: Full=Hainantoxin-1; AltName: Full=Hainantoxin-I; Short=HnTx" . . . . . 97.06 83 100.00 100.00 1.75e-14 . . . . 25031 1 7 no SP D2Y1X7 . "RecName: Full=Mu-theraphotoxin-Hhn2b; Short=Mu-TRTX-Hhn2b; AltName: Full=Hainantoxin-1.2; AltName: Full=Hainantoxin-I.2; Short=" . . . . . 97.06 83 100.00 100.00 1.77e-14 . . . . 25031 1 8 no SP D2Y1X8 . "RecName: Full=Mu-theraphotoxin-Hhn2b; Short=Mu-TRTX-Hhn2b; AltName: Full=Hainantoxin-1.3; AltName: Full=Hainantoxin-I.3; Short=" . . . . . 97.06 83 100.00 100.00 1.75e-14 . . . . 25031 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 ALA . 25031 1 2 2 GLU . 25031 1 3 3 CYS . 25031 1 4 4 LYS . 25031 1 5 5 GLY . 25031 1 6 6 PHE . 25031 1 7 7 GLY . 25031 1 8 8 LYS . 25031 1 9 9 SER . 25031 1 10 10 CYS . 25031 1 11 11 VAL . 25031 1 12 12 PRO . 25031 1 13 13 GLY . 25031 1 14 14 LYS . 25031 1 15 15 ASN . 25031 1 16 16 GLU . 25031 1 17 17 CYS . 25031 1 18 18 CYS . 25031 1 19 19 SER . 25031 1 20 20 GLY . 25031 1 21 21 TYR . 25031 1 22 22 ALA . 25031 1 23 23 CYS . 25031 1 24 24 ASN . 25031 1 25 25 SER . 25031 1 26 26 ARG . 25031 1 27 27 ASP . 25031 1 28 28 LYS . 25031 1 29 29 TRP . 25031 1 30 30 CYS . 25031 1 31 31 LYS . 25031 1 32 32 VAL . 25031 1 33 33 LEU . 25031 1 34 34 LEU . 25031 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 . ALA 1 1 25031 1 . GLU 2 2 25031 1 . CYS 3 3 25031 1 . LYS 4 4 25031 1 . GLY 5 5 25031 1 . PHE 6 6 25031 1 . GLY 7 7 25031 1 . LYS 8 8 25031 1 . SER 9 9 25031 1 . CYS 10 10 25031 1 . VAL 11 11 25031 1 . PRO 12 12 25031 1 . GLY 13 13 25031 1 . LYS 14 14 25031 1 . ASN 15 15 25031 1 . GLU 16 16 25031 1 . CYS 17 17 25031 1 . CYS 18 18 25031 1 . SER 19 19 25031 1 . GLY 20 20 25031 1 . TYR 21 21 25031 1 . ALA 22 22 25031 1 . CYS 23 23 25031 1 . ASN 24 24 25031 1 . SER 25 25 25031 1 . ARG 26 26 25031 1 . ASP 27 27 25031 1 . LYS 28 28 25031 1 . TRP 29 29 25031 1 . CYS 30 30 25031 1 . LYS 31 31 25031 1 . VAL 32 32 25031 1 . LEU 33 33 25031 1 . LEU 34 34 25031 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 25031 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Hhn2b . 209901 organism . 'Haplopelma hainanum' 'Chinese bird spider' . . Eukaryota Metazoa Haplopelma hainanum . . . . . . . . . . . . . 25031 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 25031 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Hhn2b . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pR7 . . . 25031 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_Hhn2b _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_Hhn2b _Sample.Entry_ID 25031 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Hhn2b '[U-99% 13C; U-99% 15N]' . . 1 $Hhn2b . . 300 . . mM . . . . 25031 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 25031 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25031 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25031 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 25031 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 25031 1 pH 5 . pH 25031 1 pressure 1 . atm 25031 1 temperature 298 . K 25031 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25031 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25031 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25031 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 25031 _Software.ID 2 _Software.Name CcpNmr_Analysis _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25031 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25031 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25031 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25031 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25031 3 processing 25031 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25031 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25031 _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 . 900 . . . 25031 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 25031 _Experiment_list.ID 1 _Experiment_list.Details 'All non-NOESY, 3D/4D data acquired using NUS and processed using MaxEnt.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 1 3 '3D HNCACB' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 1 4 '3D HNCO' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 1 9 '4D HCC(CO)NH' no . . . . . . . . . . 1 $13C-15N_Hhn2b isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25031 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 25031 _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 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . . . . . 25031 1 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . . . . . 25031 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 25031 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 25031 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25031 1 2 '3D CBCA(CO)NH' . . . 25031 1 3 '3D HNCACB' . . . 25031 1 4 '3D HNCO' . . . 25031 1 5 '3D 1H-13C NOESY aliphatic' . . . 25031 1 6 '3D 1H-13C NOESY aromatic' . . . 25031 1 7 '3D 1H-15N NOESY' . . . 25031 1 8 '3D HBHA(CO)NH' . . . 25031 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CcpNmr_Analysis . . 25031 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 ALA HA H 1 4.112 0.001 . 1 . . . . 1 ALA HA . 25031 1 2 . 1 1 1 1 ALA HB1 H 1 1.532 0.010 . 0 . . . . 1 ALA HB1 . 25031 1 3 . 1 1 1 1 ALA HB2 H 1 1.532 0.010 . 0 . . . . 1 ALA HB2 . 25031 1 4 . 1 1 1 1 ALA HB3 H 1 1.532 0.010 . 0 . . . . 1 ALA HB3 . 25031 1 5 . 1 1 1 1 ALA C C 13 173.648 0.010 . 1 . . . . 1 ALA C . 25031 1 6 . 1 1 1 1 ALA CA C 13 51.890 0.010 . 1 . . . . 1 ALA CA . 25031 1 7 . 1 1 1 1 ALA CB C 13 19.475 0.010 . 1 . . . . 1 ALA CB . 25031 1 8 . 1 1 2 2 GLU H H 1 8.721 0.001 . 1 . . . . 2 GLU H . 25031 1 9 . 1 1 2 2 GLU HA H 1 4.437 0.003 . 1 . . . . 2 GLU HA . 25031 1 10 . 1 1 2 2 GLU HB2 H 1 2.086 0.009 . 2 . . . . 2 GLU HB2 . 25031 1 11 . 1 1 2 2 GLU HB3 H 1 1.946 0.005 . 2 . . . . 2 GLU HB3 . 25031 1 12 . 1 1 2 2 GLU HG2 H 1 2.333 0.010 . 2 . . . . 2 GLU HG2 . 25031 1 13 . 1 1 2 2 GLU HG3 H 1 2.333 0.010 . 2 . . . . 2 GLU HG3 . 25031 1 14 . 1 1 2 2 GLU C C 13 175.937 0.010 . 1 . . . . 2 GLU C . 25031 1 15 . 1 1 2 2 GLU CA C 13 56.215 0.010 . 1 . . . . 2 GLU CA . 25031 1 16 . 1 1 2 2 GLU CB C 13 30.366 0.010 . 1 . . . . 2 GLU CB . 25031 1 17 . 1 1 2 2 GLU CG C 13 36.014 0.010 . 1 . . . . 2 GLU CG . 25031 1 18 . 1 1 2 2 GLU N N 15 120.689 0.013 . 1 . . . . 2 GLU N . 25031 1 19 . 1 1 3 3 CYS H H 1 8.456 0.005 . 1 . . . . 3 CYS H . 25031 1 20 . 1 1 3 3 CYS HA H 1 4.845 0.004 . 1 . . . . 3 CYS HA . 25031 1 21 . 1 1 3 3 CYS HB2 H 1 3.002 0.004 . 2 . . . . 3 CYS HB2 . 25031 1 22 . 1 1 3 3 CYS HB3 H 1 3.248 0.001 . 2 . . . . 3 CYS HB3 . 25031 1 23 . 1 1 3 3 CYS C C 13 173.325 0.010 . 1 . . . . 3 CYS C . 25031 1 24 . 1 1 3 3 CYS CA C 13 54.752 0.010 . 1 . . . . 3 CYS CA . 25031 1 25 . 1 1 3 3 CYS CB C 13 42.565 0.010 . 1 . . . . 3 CYS CB . 25031 1 26 . 1 1 3 3 CYS N N 15 119.197 0.010 . 1 . . . . 3 CYS N . 25031 1 27 . 1 1 4 4 LYS H H 1 8.758 0.002 . 1 . . . . 4 LYS H . 25031 1 28 . 1 1 4 4 LYS HA H 1 4.301 0.005 . 1 . . . . 4 LYS HA . 25031 1 29 . 1 1 4 4 LYS HB2 H 1 1.746 0.010 . 2 . . . . 4 LYS HB2 . 25031 1 30 . 1 1 4 4 LYS HB3 H 1 1.676 0.010 . 2 . . . . 4 LYS HB3 . 25031 1 31 . 1 1 4 4 LYS HG2 H 1 1.525 0.008 . 2 . . . . 4 LYS HG2 . 25031 1 32 . 1 1 4 4 LYS HG3 H 1 1.329 0.006 . 2 . . . . 4 LYS HG3 . 25031 1 33 . 1 1 4 4 LYS HD2 H 1 1.756 0.010 . 2 . . . . 4 LYS HD2 . 25031 1 34 . 1 1 4 4 LYS HD3 H 1 1.419 0.010 . 2 . . . . 4 LYS HD3 . 25031 1 35 . 1 1 4 4 LYS HE2 H 1 2.959 0.005 . 2 . . . . 4 LYS HE2 . 25031 1 36 . 1 1 4 4 LYS HE3 H 1 2.959 0.005 . 2 . . . . 4 LYS HE3 . 25031 1 37 . 1 1 4 4 LYS C C 13 174.484 0.010 . 1 . . . . 4 LYS C . 25031 1 38 . 1 1 4 4 LYS CA C 13 56.248 0.010 . 1 . . . . 4 LYS CA . 25031 1 39 . 1 1 4 4 LYS CB C 13 34.919 0.010 . 1 . . . . 4 LYS CB . 25031 1 40 . 1 1 4 4 LYS CG C 13 25.478 0.010 . 1 . . . . 4 LYS CG . 25031 1 41 . 1 1 4 4 LYS CD C 13 29.336 0.010 . 1 . . . . 4 LYS CD . 25031 1 42 . 1 1 4 4 LYS CE C 13 42.544 0.002 . 1 . . . . 4 LYS CE . 25031 1 43 . 1 1 4 4 LYS N N 15 120.911 0.010 . 1 . . . . 4 LYS N . 25031 1 44 . 1 1 5 5 GLY H H 1 8.059 0.002 . 1 . . . . 5 GLY H . 25031 1 45 . 1 1 5 5 GLY HA2 H 1 3.709 0.004 . 2 . . . . 5 GLY HA2 . 25031 1 46 . 1 1 5 5 GLY HA3 H 1 3.444 0.004 . 2 . . . . 5 GLY HA3 . 25031 1 47 . 1 1 5 5 GLY C C 13 171.740 0.010 . 1 . . . . 5 GLY C . 25031 1 48 . 1 1 5 5 GLY CA C 13 42.566 0.010 . 1 . . . . 5 GLY CA . 25031 1 49 . 1 1 5 5 GLY N N 15 110.047 0.010 . 1 . . . . 5 GLY N . 25031 1 50 . 1 1 6 6 PHE H H 1 7.630 0.002 . 1 . . . . 6 PHE H . 25031 1 51 . 1 1 6 6 PHE HA H 1 3.676 0.004 . 1 . . . . 6 PHE HA . 25031 1 52 . 1 1 6 6 PHE HB2 H 1 3.027 0.011 . 2 . . . . 6 PHE HB2 . 25031 1 53 . 1 1 6 6 PHE HB3 H 1 2.678 0.007 . 2 . . . . 6 PHE HB3 . 25031 1 54 . 1 1 6 6 PHE HD1 H 1 7.268 0.004 . 3 . . . . 6 PHE HD1 . 25031 1 55 . 1 1 6 6 PHE HD2 H 1 7.268 0.004 . 3 . . . . 6 PHE HD2 . 25031 1 56 . 1 1 6 6 PHE HE1 H 1 7.596 0.006 . 3 . . . . 6 PHE HE1 . 25031 1 57 . 1 1 6 6 PHE HE2 H 1 7.596 0.006 . 3 . . . . 6 PHE HE2 . 25031 1 58 . 1 1 6 6 PHE HZ H 1 7.499 0.002 . 1 . . . . 6 PHE HZ . 25031 1 59 . 1 1 6 6 PHE C C 13 177.919 0.010 . 1 . . . . 6 PHE C . 25031 1 60 . 1 1 6 6 PHE CA C 13 59.138 0.010 . 1 . . . . 6 PHE CA . 25031 1 61 . 1 1 6 6 PHE CB C 13 39.088 0.010 . 1 . . . . 6 PHE CB . 25031 1 62 . 1 1 6 6 PHE CD1 C 13 131.994 0.010 . 1 . . . . 6 PHE CD1 . 25031 1 63 . 1 1 6 6 PHE CD2 C 13 131.994 0.010 . 1 . . . . 6 PHE CD2 . 25031 1 64 . 1 1 6 6 PHE CE1 C 13 131.619 0.005 . 1 . . . . 6 PHE CE1 . 25031 1 65 . 1 1 6 6 PHE CE2 C 13 131.619 0.005 . 1 . . . . 6 PHE CE2 . 25031 1 66 . 1 1 6 6 PHE CZ C 13 130.220 0.010 . 1 . . . . 6 PHE CZ . 25031 1 67 . 1 1 6 6 PHE N N 15 116.039 0.010 . 1 . . . . 6 PHE N . 25031 1 68 . 1 1 7 7 GLY H H 1 8.647 0.004 . 1 . . . . 7 GLY H . 25031 1 69 . 1 1 7 7 GLY HA2 H 1 3.490 0.004 . 2 . . . . 7 GLY HA2 . 25031 1 70 . 1 1 7 7 GLY HA3 H 1 2.933 0.004 . 2 . . . . 7 GLY HA3 . 25031 1 71 . 1 1 7 7 GLY C C 13 173.610 0.010 . 1 . . . . 7 GLY C . 25031 1 72 . 1 1 7 7 GLY CA C 13 45.062 0.010 . 1 . . . . 7 GLY CA . 25031 1 73 . 1 1 7 7 GLY N N 15 114.257 0.010 . 1 . . . . 7 GLY N . 25031 1 74 . 1 1 8 8 LYS H H 1 7.479 0.003 . 1 . . . . 8 LYS H . 25031 1 75 . 1 1 8 8 LYS HA H 1 4.330 0.001 . 1 . . . . 8 LYS HA . 25031 1 76 . 1 1 8 8 LYS HB2 H 1 1.932 0.007 . 2 . . . . 8 LYS HB2 . 25031 1 77 . 1 1 8 8 LYS HB3 H 1 1.733 0.006 . 2 . . . . 8 LYS HB3 . 25031 1 78 . 1 1 8 8 LYS HG2 H 1 1.151 0.010 . 2 . . . . 8 LYS HG2 . 25031 1 79 . 1 1 8 8 LYS HG3 H 1 1.405 0.007 . 2 . . . . 8 LYS HG3 . 25031 1 80 . 1 1 8 8 LYS HD2 H 1 1.562 0.001 . 2 . . . . 8 LYS HD2 . 25031 1 81 . 1 1 8 8 LYS HD3 H 1 1.562 0.001 . 2 . . . . 8 LYS HD3 . 25031 1 82 . 1 1 8 8 LYS HE2 H 1 2.972 0.008 . 2 . . . . 8 LYS HE2 . 25031 1 83 . 1 1 8 8 LYS HE3 H 1 2.922 0.010 . 2 . . . . 8 LYS HE3 . 25031 1 84 . 1 1 8 8 LYS C C 13 176.303 0.010 . 1 . . . . 8 LYS C . 25031 1 85 . 1 1 8 8 LYS CA C 13 54.297 0.010 . 1 . . . . 8 LYS CA . 25031 1 86 . 1 1 8 8 LYS CB C 13 32.906 0.010 . 1 . . . . 8 LYS CB . 25031 1 87 . 1 1 8 8 LYS CG C 13 24.290 0.010 . 1 . . . . 8 LYS CG . 25031 1 88 . 1 1 8 8 LYS CD C 13 27.837 0.010 . 1 . . . . 8 LYS CD . 25031 1 89 . 1 1 8 8 LYS CE C 13 42.547 0.010 . 1 . . . . 8 LYS CE . 25031 1 90 . 1 1 8 8 LYS N N 15 119.797 0.010 . 1 . . . . 8 LYS N . 25031 1 91 . 1 1 9 9 SER H H 1 8.481 0.002 . 1 . . . . 9 SER H . 25031 1 92 . 1 1 9 9 SER HA H 1 4.831 0.009 . 1 . . . . 9 SER HA . 25031 1 93 . 1 1 9 9 SER HB2 H 1 3.926 0.004 . 2 . . . . 9 SER HB2 . 25031 1 94 . 1 1 9 9 SER HB3 H 1 3.926 0.004 . 2 . . . . 9 SER HB3 . 25031 1 95 . 1 1 9 9 SER C C 13 172.848 0.010 . 1 . . . . 9 SER C . 25031 1 96 . 1 1 9 9 SER CA C 13 59.232 0.010 . 1 . . . . 9 SER CA . 25031 1 97 . 1 1 9 9 SER CB C 13 63.615 0.010 . 1 . . . . 9 SER CB . 25031 1 98 . 1 1 9 9 SER N N 15 117.076 0.010 . 1 . . . . 9 SER N . 25031 1 99 . 1 1 10 10 CYS H H 1 8.221 0.003 . 1 . . . . 10 CYS H . 25031 1 100 . 1 1 10 10 CYS HA H 1 4.995 0.003 . 1 . . . . 10 CYS HA . 25031 1 101 . 1 1 10 10 CYS HB2 H 1 3.172 0.004 . 2 . . . . 10 CYS HB2 . 25031 1 102 . 1 1 10 10 CYS HB3 H 1 3.002 0.005 . 2 . . . . 10 CYS HB3 . 25031 1 103 . 1 1 10 10 CYS C C 13 172.492 0.010 . 1 . . . . 10 CYS C . 25031 1 104 . 1 1 10 10 CYS CA C 13 53.233 0.010 . 1 . . . . 10 CYS CA . 25031 1 105 . 1 1 10 10 CYS CB C 13 47.364 0.010 . 1 . . . . 10 CYS CB . 25031 1 106 . 1 1 10 10 CYS N N 15 118.984 0.010 . 1 . . . . 10 CYS N . 25031 1 107 . 1 1 11 11 VAL H H 1 8.825 0.001 . 1 . . . . 11 VAL H . 25031 1 108 . 1 1 11 11 VAL HA H 1 4.336 0.003 . 1 . . . . 11 VAL HA . 25031 1 109 . 1 1 11 11 VAL HB H 1 1.798 0.001 . 1 . . . . 11 VAL HB . 25031 1 110 . 1 1 11 11 VAL HG11 H 1 0.889 0.010 . 0 . . . . 11 VAL HG11 . 25031 1 111 . 1 1 11 11 VAL HG12 H 1 0.889 0.010 . 0 . . . . 11 VAL HG12 . 25031 1 112 . 1 1 11 11 VAL HG13 H 1 0.889 0.010 . 0 . . . . 11 VAL HG13 . 25031 1 113 . 1 1 11 11 VAL HG21 H 1 0.948 0.010 . 0 . . . . 11 VAL HG21 . 25031 1 114 . 1 1 11 11 VAL HG22 H 1 0.948 0.010 . 0 . . . . 11 VAL HG22 . 25031 1 115 . 1 1 11 11 VAL HG23 H 1 0.948 0.010 . 0 . . . . 11 VAL HG23 . 25031 1 116 . 1 1 11 11 VAL CA C 13 59.551 0.002 . 1 . . . . 11 VAL CA . 25031 1 117 . 1 1 11 11 VAL CB C 13 32.890 0.010 . 1 . . . . 11 VAL CB . 25031 1 118 . 1 1 11 11 VAL CG1 C 13 20.814 0.010 . 2 . . . . 11 VAL CG1 . 25031 1 119 . 1 1 11 11 VAL CG2 C 13 21.278 0.013 . 2 . . . . 11 VAL CG2 . 25031 1 120 . 1 1 11 11 VAL N N 15 123.107 0.010 . 1 . . . . 11 VAL N . 25031 1 121 . 1 1 12 12 PRO HA H 1 3.972 0.003 . 1 . . . . 12 PRO HA . 25031 1 122 . 1 1 12 12 PRO HB2 H 1 2.197 0.010 . 2 . . . . 12 PRO HB2 . 25031 1 123 . 1 1 12 12 PRO HB3 H 1 1.923 0.008 . 2 . . . . 12 PRO HB3 . 25031 1 124 . 1 1 12 12 PRO HG2 H 1 2.111 0.007 . 2 . . . . 12 PRO HG2 . 25031 1 125 . 1 1 12 12 PRO HG3 H 1 1.707 0.005 . 2 . . . . 12 PRO HG3 . 25031 1 126 . 1 1 12 12 PRO HD2 H 1 3.763 0.004 . 2 . . . . 12 PRO HD2 . 25031 1 127 . 1 1 12 12 PRO HD3 H 1 4.118 0.007 . 2 . . . . 12 PRO HD3 . 25031 1 128 . 1 1 12 12 PRO C C 13 176.781 0.010 . 1 . . . . 12 PRO C . 25031 1 129 . 1 1 12 12 PRO CA C 13 64.377 0.010 . 1 . . . . 12 PRO CA . 25031 1 130 . 1 1 12 12 PRO CB C 13 31.902 0.010 . 1 . . . . 12 PRO CB . 25031 1 131 . 1 1 12 12 PRO CG C 13 28.333 0.010 . 1 . . . . 12 PRO CG . 25031 1 132 . 1 1 12 12 PRO CD C 13 51.378 0.010 . 1 . . . . 12 PRO CD . 25031 1 133 . 1 1 13 13 GLY H H 1 8.816 0.003 . 1 . . . . 13 GLY H . 25031 1 134 . 1 1 13 13 GLY HA2 H 1 4.299 0.005 . 2 . . . . 13 GLY HA2 . 25031 1 135 . 1 1 13 13 GLY HA3 H 1 3.774 0.005 . 2 . . . . 13 GLY HA3 . 25031 1 136 . 1 1 13 13 GLY C C 13 174.880 0.010 . 1 . . . . 13 GLY C . 25031 1 137 . 1 1 13 13 GLY CA C 13 45.487 0.010 . 1 . . . . 13 GLY CA . 25031 1 138 . 1 1 13 13 GLY N N 15 111.773 0.010 . 1 . . . . 13 GLY N . 25031 1 139 . 1 1 14 14 LYS H H 1 7.573 0.001 . 1 . . . . 14 LYS H . 25031 1 140 . 1 1 14 14 LYS HA H 1 4.493 0.003 . 1 . . . . 14 LYS HA . 25031 1 141 . 1 1 14 14 LYS HB2 H 1 1.809 0.002 . 2 . . . . 14 LYS HB2 . 25031 1 142 . 1 1 14 14 LYS HB3 H 1 2.008 0.001 . 2 . . . . 14 LYS HB3 . 25031 1 143 . 1 1 14 14 LYS HG2 H 1 1.421 0.003 . 2 . . . . 14 LYS HG2 . 25031 1 144 . 1 1 14 14 LYS HG3 H 1 1.277 0.002 . 2 . . . . 14 LYS HG3 . 25031 1 145 . 1 1 14 14 LYS HD2 H 1 1.574 0.004 . 2 . . . . 14 LYS HD2 . 25031 1 146 . 1 1 14 14 LYS HD3 H 1 1.603 0.010 . 2 . . . . 14 LYS HD3 . 25031 1 147 . 1 1 14 14 LYS HE2 H 1 2.974 0.010 . 2 . . . . 14 LYS HE2 . 25031 1 148 . 1 1 14 14 LYS HE3 H 1 2.927 0.002 . 2 . . . . 14 LYS HE3 . 25031 1 149 . 1 1 14 14 LYS C C 13 175.714 0.010 . 1 . . . . 14 LYS C . 25031 1 150 . 1 1 14 14 LYS CA C 13 55.255 0.010 . 1 . . . . 14 LYS CA . 25031 1 151 . 1 1 14 14 LYS CB C 13 32.898 0.010 . 1 . . . . 14 LYS CB . 25031 1 152 . 1 1 14 14 LYS CG C 13 25.299 0.010 . 1 . . . . 14 LYS CG . 25031 1 153 . 1 1 14 14 LYS CD C 13 28.319 0.010 . 1 . . . . 14 LYS CD . 25031 1 154 . 1 1 14 14 LYS CE C 13 42.045 0.014 . 1 . . . . 14 LYS CE . 25031 1 155 . 1 1 14 14 LYS N N 15 117.866 0.002 . 1 . . . . 14 LYS N . 25031 1 156 . 1 1 15 15 ASN H H 1 8.484 0.002 . 1 . . . . 15 ASN H . 25031 1 157 . 1 1 15 15 ASN HA H 1 4.682 0.002 . 1 . . . . 15 ASN HA . 25031 1 158 . 1 1 15 15 ASN HB2 H 1 3.048 0.004 . 2 . . . . 15 ASN HB2 . 25031 1 159 . 1 1 15 15 ASN HB3 H 1 2.713 0.003 . 2 . . . . 15 ASN HB3 . 25031 1 160 . 1 1 15 15 ASN HD21 H 1 7.604 0.003 . 2 . . . . 15 ASN HD21 . 25031 1 161 . 1 1 15 15 ASN HD22 H 1 6.890 0.004 . 2 . . . . 15 ASN HD22 . 25031 1 162 . 1 1 15 15 ASN C C 13 175.358 0.010 . 1 . . . . 15 ASN C . 25031 1 163 . 1 1 15 15 ASN CA C 13 53.760 0.010 . 1 . . . . 15 ASN CA . 25031 1 164 . 1 1 15 15 ASN CB C 13 37.482 0.010 . 1 . . . . 15 ASN CB . 25031 1 165 . 1 1 15 15 ASN N N 15 118.578 0.010 . 1 . . . . 15 ASN N . 25031 1 166 . 1 1 15 15 ASN ND2 N 15 113.264 0.004 . 1 . . . . 15 ASN ND2 . 25031 1 167 . 1 1 16 16 GLU H H 1 8.881 0.002 . 1 . . . . 16 GLU H . 25031 1 168 . 1 1 16 16 GLU HA H 1 4.275 0.001 . 1 . . . . 16 GLU HA . 25031 1 169 . 1 1 16 16 GLU HB2 H 1 2.005 0.001 . 2 . . . . 16 GLU HB2 . 25031 1 170 . 1 1 16 16 GLU HB3 H 1 2.076 0.007 . 2 . . . . 16 GLU HB3 . 25031 1 171 . 1 1 16 16 GLU HG2 H 1 2.213 0.004 . 2 . . . . 16 GLU HG2 . 25031 1 172 . 1 1 16 16 GLU HG3 H 1 2.147 0.010 . 2 . . . . 16 GLU HG3 . 25031 1 173 . 1 1 16 16 GLU C C 13 178.246 0.010 . 1 . . . . 16 GLU C . 25031 1 174 . 1 1 16 16 GLU CA C 13 57.736 0.010 . 1 . . . . 16 GLU CA . 25031 1 175 . 1 1 16 16 GLU CB C 13 32.688 0.105 . 1 . . . . 16 GLU CB . 25031 1 176 . 1 1 16 16 GLU CG C 13 37.482 0.010 . 1 . . . . 16 GLU CG . 25031 1 177 . 1 1 16 16 GLU N N 15 115.226 0.010 . 1 . . . . 16 GLU N . 25031 1 178 . 1 1 17 17 CYS H H 1 8.257 0.001 . 1 . . . . 17 CYS H . 25031 1 179 . 1 1 17 17 CYS HA H 1 5.245 0.005 . 1 . . . . 17 CYS HA . 25031 1 180 . 1 1 17 17 CYS HB2 H 1 2.791 0.008 . 2 . . . . 17 CYS HB2 . 25031 1 181 . 1 1 17 17 CYS HB3 H 1 3.082 0.006 . 2 . . . . 17 CYS HB3 . 25031 1 182 . 1 1 17 17 CYS C C 13 175.815 0.010 . 1 . . . . 17 CYS C . 25031 1 183 . 1 1 17 17 CYS CA C 13 55.489 0.010 . 1 . . . . 17 CYS CA . 25031 1 184 . 1 1 17 17 CYS CB C 13 40.003 0.010 . 1 . . . . 17 CYS CB . 25031 1 185 . 1 1 17 17 CYS N N 15 116.953 0.010 . 1 . . . . 17 CYS N . 25031 1 186 . 1 1 18 18 CYS H H 1 9.343 0.003 . 1 . . . . 18 CYS H . 25031 1 187 . 1 1 18 18 CYS HA H 1 4.592 0.009 . 1 . . . . 18 CYS HA . 25031 1 188 . 1 1 18 18 CYS HB2 H 1 2.527 0.007 . 2 . . . . 18 CYS HB2 . 25031 1 189 . 1 1 18 18 CYS HB3 H 1 3.558 0.003 . 2 . . . . 18 CYS HB3 . 25031 1 190 . 1 1 18 18 CYS C C 13 172.726 0.010 . 1 . . . . 18 CYS C . 25031 1 191 . 1 1 18 18 CYS CA C 13 54.300 0.010 . 1 . . . . 18 CYS CA . 25031 1 192 . 1 1 18 18 CYS CB C 13 41.500 0.010 . 1 . . . . 18 CYS CB . 25031 1 193 . 1 1 18 18 CYS N N 15 121.625 0.010 . 1 . . . . 18 CYS N . 25031 1 194 . 1 1 19 19 SER H H 1 8.492 0.002 . 1 . . . . 19 SER H . 25031 1 195 . 1 1 19 19 SER HA H 1 4.301 0.005 . 1 . . . . 19 SER HA . 25031 1 196 . 1 1 19 19 SER HB2 H 1 3.893 0.001 . 2 . . . . 19 SER HB2 . 25031 1 197 . 1 1 19 19 SER HB3 H 1 3.868 0.012 . 2 . . . . 19 SER HB3 . 25031 1 198 . 1 1 19 19 SER C C 13 175.124 0.010 . 1 . . . . 19 SER C . 25031 1 199 . 1 1 19 19 SER CA C 13 60.445 0.001 . 1 . . . . 19 SER CA . 25031 1 200 . 1 1 19 19 SER CB C 13 63.107 0.010 . 1 . . . . 19 SER CB . 25031 1 201 . 1 1 19 19 SER N N 15 114.312 0.010 . 1 . . . . 19 SER N . 25031 1 202 . 1 1 20 20 GLY H H 1 8.860 0.001 . 1 . . . . 20 GLY H . 25031 1 203 . 1 1 20 20 GLY HA2 H 1 3.488 0.007 . 2 . . . . 20 GLY HA2 . 25031 1 204 . 1 1 20 20 GLY HA3 H 1 4.121 0.001 . 2 . . . . 20 GLY HA3 . 25031 1 205 . 1 1 20 20 GLY C C 13 173.427 0.010 . 1 . . . . 20 GLY C . 25031 1 206 . 1 1 20 20 GLY CA C 13 44.661 0.010 . 1 . . . . 20 GLY CA . 25031 1 207 . 1 1 20 20 GLY N N 15 113.641 0.010 . 1 . . . . 20 GLY N . 25031 1 208 . 1 1 21 21 TYR H H 1 8.293 0.003 . 1 . . . . 21 TYR H . 25031 1 209 . 1 1 21 21 TYR HA H 1 5.285 0.003 . 1 . . . . 21 TYR HA . 25031 1 210 . 1 1 21 21 TYR HB2 H 1 2.812 0.003 . 2 . . . . 21 TYR HB2 . 25031 1 211 . 1 1 21 21 TYR HB3 H 1 3.150 0.006 . 2 . . . . 21 TYR HB3 . 25031 1 212 . 1 1 21 21 TYR HD1 H 1 6.826 0.004 . 3 . . . . 21 TYR HD1 . 25031 1 213 . 1 1 21 21 TYR HD2 H 1 6.826 0.004 . 3 . . . . 21 TYR HD2 . 25031 1 214 . 1 1 21 21 TYR HE1 H 1 6.823 0.003 . 3 . . . . 21 TYR HE1 . 25031 1 215 . 1 1 21 21 TYR HE2 H 1 6.823 0.003 . 3 . . . . 21 TYR HE2 . 25031 1 216 . 1 1 21 21 TYR C C 13 173.996 0.010 . 1 . . . . 21 TYR C . 25031 1 217 . 1 1 21 21 TYR CA C 13 56.508 0.011 . 1 . . . . 21 TYR CA . 25031 1 218 . 1 1 21 21 TYR CB C 13 41.300 0.010 . 1 . . . . 21 TYR CB . 25031 1 219 . 1 1 21 21 TYR CD1 C 13 132.701 0.010 . 1 . . . . 21 TYR CD1 . 25031 1 220 . 1 1 21 21 TYR CD2 C 13 132.701 0.010 . 1 . . . . 21 TYR CD2 . 25031 1 221 . 1 1 21 21 TYR CE1 C 13 118.151 0.010 . 1 . . . . 21 TYR CE1 . 25031 1 222 . 1 1 21 21 TYR CE2 C 13 118.151 0.010 . 1 . . . . 21 TYR CE2 . 25031 1 223 . 1 1 21 21 TYR N N 15 118.883 0.010 . 1 . . . . 21 TYR N . 25031 1 224 . 1 1 22 22 ALA H H 1 9.361 0.005 . 1 . . . . 22 ALA H . 25031 1 225 . 1 1 22 22 ALA HA H 1 4.646 0.004 . 1 . . . . 22 ALA HA . 25031 1 226 . 1 1 22 22 ALA HB1 H 1 1.389 0.002 . 0 . . . . 22 ALA HB1 . 25031 1 227 . 1 1 22 22 ALA HB2 H 1 1.389 0.002 . 0 . . . . 22 ALA HB2 . 25031 1 228 . 1 1 22 22 ALA HB3 H 1 1.389 0.002 . 0 . . . . 22 ALA HB3 . 25031 1 229 . 1 1 22 22 ALA C C 13 176.130 0.010 . 1 . . . . 22 ALA C . 25031 1 230 . 1 1 22 22 ALA CA C 13 51.173 0.010 . 1 . . . . 22 ALA CA . 25031 1 231 . 1 1 22 22 ALA CB C 13 23.152 0.010 . 1 . . . . 22 ALA CB . 25031 1 232 . 1 1 22 22 ALA N N 15 121.132 0.006 . 1 . . . . 22 ALA N . 25031 1 233 . 1 1 23 23 CYS H H 1 8.884 0.002 . 1 . . . . 23 CYS H . 25031 1 234 . 1 1 23 23 CYS HA H 1 4.592 0.009 . 1 . . . . 23 CYS HA . 25031 1 235 . 1 1 23 23 CYS HB2 H 1 3.041 0.004 . 2 . . . . 23 CYS HB2 . 25031 1 236 . 1 1 23 23 CYS HB3 H 1 3.100 0.006 . 2 . . . . 23 CYS HB3 . 25031 1 237 . 1 1 23 23 CYS C C 13 173.813 0.010 . 1 . . . . 23 CYS C . 25031 1 238 . 1 1 23 23 CYS CA C 13 55.570 0.010 . 1 . . . . 23 CYS CA . 25031 1 239 . 1 1 23 23 CYS CB C 13 42.520 0.010 . 1 . . . . 23 CYS CB . 25031 1 240 . 1 1 23 23 CYS N N 15 122.744 0.007 . 1 . . . . 23 CYS N . 25031 1 241 . 1 1 24 24 ASN H H 1 8.107 0.009 . 1 . . . . 24 ASN H . 25031 1 242 . 1 1 24 24 ASN HA H 1 4.586 0.008 . 1 . . . . 24 ASN HA . 25031 1 243 . 1 1 24 24 ASN HB2 H 1 2.804 0.004 . 2 . . . . 24 ASN HB2 . 25031 1 244 . 1 1 24 24 ASN HB3 H 1 2.509 0.008 . 2 . . . . 24 ASN HB3 . 25031 1 245 . 1 1 24 24 ASN HD21 H 1 7.900 0.003 . 2 . . . . 24 ASN HD21 . 25031 1 246 . 1 1 24 24 ASN HD22 H 1 7.248 0.009 . 2 . . . . 24 ASN HD22 . 25031 1 247 . 1 1 24 24 ASN C C 13 175.996 0.010 . 1 . . . . 24 ASN C . 25031 1 248 . 1 1 24 24 ASN CA C 13 54.300 0.010 . 1 . . . . 24 ASN CA . 25031 1 249 . 1 1 24 24 ASN CB C 13 41.016 0.010 . 1 . . . . 24 ASN CB . 25031 1 250 . 1 1 24 24 ASN N N 15 128.430 0.010 . 1 . . . . 24 ASN N . 25031 1 251 . 1 1 24 24 ASN ND2 N 15 114.890 0.008 . 1 . . . . 24 ASN ND2 . 25031 1 252 . 1 1 25 25 SER H H 1 8.988 0.010 . 1 . . . . 25 SER H . 25031 1 253 . 1 1 25 25 SER HA H 1 3.906 0.002 . 1 . . . . 25 SER HA . 25031 1 254 . 1 1 25 25 SER HB2 H 1 3.921 0.010 . 2 . . . . 25 SER HB2 . 25031 1 255 . 1 1 25 25 SER HB3 H 1 3.870 0.004 . 2 . . . . 25 SER HB3 . 25031 1 256 . 1 1 25 25 SER C C 13 174.189 0.010 . 1 . . . . 25 SER C . 25031 1 257 . 1 1 25 25 SER CA C 13 61.825 0.010 . 1 . . . . 25 SER CA . 25031 1 258 . 1 1 25 25 SER CB C 13 63.107 0.010 . 1 . . . . 25 SER CB . 25031 1 259 . 1 1 25 25 SER N N 15 121.130 0.010 . 1 . . . . 25 SER N . 25031 1 260 . 1 1 26 26 ARG H H 1 7.848 0.005 . 1 . . . . 26 ARG H . 25031 1 261 . 1 1 26 26 ARG HA H 1 4.220 0.003 . 1 . . . . 26 ARG HA . 25031 1 262 . 1 1 26 26 ARG HB2 H 1 1.812 0.010 . 2 . . . . 26 ARG HB2 . 25031 1 263 . 1 1 26 26 ARG HB3 H 1 1.770 0.010 . 2 . . . . 26 ARG HB3 . 25031 1 264 . 1 1 26 26 ARG HG2 H 1 1.642 0.006 . 2 . . . . 26 ARG HG2 . 25031 1 265 . 1 1 26 26 ARG HG3 H 1 1.491 0.001 . 2 . . . . 26 ARG HG3 . 25031 1 266 . 1 1 26 26 ARG HD2 H 1 3.184 0.010 . 2 . . . . 26 ARG HD2 . 25031 1 267 . 1 1 26 26 ARG HD3 H 1 3.150 0.010 . 2 . . . . 26 ARG HD3 . 25031 1 268 . 1 1 26 26 ARG HE H 1 7.220 0.002 . 1 . . . . 26 ARG HE . 25031 1 269 . 1 1 26 26 ARG C C 13 177.309 0.010 . 1 . . . . 26 ARG C . 25031 1 270 . 1 1 26 26 ARG CA C 13 58.036 0.010 . 1 . . . . 26 ARG CA . 25031 1 271 . 1 1 26 26 ARG CB C 13 30.378 0.027 . 1 . . . . 26 ARG CB . 25031 1 272 . 1 1 26 26 ARG CG C 13 26.833 0.010 . 1 . . . . 26 ARG CG . 25031 1 273 . 1 1 26 26 ARG CD C 13 43.048 0.010 . 1 . . . . 26 ARG CD . 25031 1 274 . 1 1 26 26 ARG N N 15 120.406 0.010 . 1 . . . . 26 ARG N . 25031 1 275 . 1 1 26 26 ARG NE N 15 85.012 0.009 . 1 . . . . 26 ARG NE . 25031 1 276 . 1 1 27 27 ASP H H 1 8.175 0.001 . 1 . . . . 27 ASP H . 25031 1 277 . 1 1 27 27 ASP HA H 1 4.435 0.009 . 1 . . . . 27 ASP HA . 25031 1 278 . 1 1 27 27 ASP HB2 H 1 1.855 0.003 . 2 . . . . 27 ASP HB2 . 25031 1 279 . 1 1 27 27 ASP HB3 H 1 1.751 0.002 . 2 . . . . 27 ASP HB3 . 25031 1 280 . 1 1 27 27 ASP CA C 13 55.489 0.010 . 1 . . . . 27 ASP CA . 25031 1 281 . 1 1 27 27 ASP CB C 13 41.008 0.036 . 1 . . . . 27 ASP CB . 25031 1 282 . 1 1 27 27 ASP N N 15 117.359 0.010 . 1 . . . . 27 ASP N . 25031 1 283 . 1 1 28 28 LYS H H 1 8.190 0.001 . 1 . . . . 28 LYS H . 25031 1 284 . 1 1 28 28 LYS HA H 1 3.879 0.008 . 1 . . . . 28 LYS HA . 25031 1 285 . 1 1 28 28 LYS HB2 H 1 2.068 0.003 . 2 . . . . 28 LYS HB2 . 25031 1 286 . 1 1 28 28 LYS HB3 H 1 2.295 0.006 . 2 . . . . 28 LYS HB3 . 25031 1 287 . 1 1 28 28 LYS HG2 H 1 1.173 0.008 . 2 . . . . 28 LYS HG2 . 25031 1 288 . 1 1 28 28 LYS HG3 H 1 1.215 0.010 . 2 . . . . 28 LYS HG3 . 25031 1 289 . 1 1 28 28 LYS HD2 H 1 1.757 0.001 . 2 . . . . 28 LYS HD2 . 25031 1 290 . 1 1 28 28 LYS HD3 H 1 1.657 0.010 . 2 . . . . 28 LYS HD3 . 25031 1 291 . 1 1 28 28 LYS HE2 H 1 3.022 0.006 . 2 . . . . 28 LYS HE2 . 25031 1 292 . 1 1 28 28 LYS HE3 H 1 3.022 0.006 . 2 . . . . 28 LYS HE3 . 25031 1 293 . 1 1 28 28 LYS C C 13 175.754 0.010 . 1 . . . . 28 LYS C . 25031 1 294 . 1 1 28 28 LYS CA C 13 57.775 0.010 . 1 . . . . 28 LYS CA . 25031 1 295 . 1 1 28 28 LYS CB C 13 28.437 0.022 . 1 . . . . 28 LYS CB . 25031 1 296 . 1 1 28 28 LYS CG C 13 25.272 0.010 . 1 . . . . 28 LYS CG . 25031 1 297 . 1 1 28 28 LYS CD C 13 29.632 0.059 . 1 . . . . 28 LYS CD . 25031 1 298 . 1 1 28 28 LYS CE C 13 42.539 0.010 . 1 . . . . 28 LYS CE . 25031 1 299 . 1 1 28 28 LYS N N 15 113.544 0.002 . 1 . . . . 28 LYS N . 25031 1 300 . 1 1 29 29 TRP HA H 1 5.359 0.005 . 1 . . . . 29 TRP HA . 25031 1 301 . 1 1 29 29 TRP HB2 H 1 2.543 0.007 . 2 . . . . 29 TRP HB2 . 25031 1 302 . 1 1 29 29 TRP HB3 H 1 3.021 0.003 . 2 . . . . 29 TRP HB3 . 25031 1 303 . 1 1 29 29 TRP HD1 H 1 6.958 0.006 . 1 . . . . 29 TRP HD1 . 25031 1 304 . 1 1 29 29 TRP HE1 H 1 10.182 0.006 . 1 . . . . 29 TRP HE1 . 25031 1 305 . 1 1 29 29 TRP HE3 H 1 7.194 0.010 . 1 . . . . 29 TRP HE3 . 25031 1 306 . 1 1 29 29 TRP HZ2 H 1 7.429 0.010 . 1 . . . . 29 TRP HZ2 . 25031 1 307 . 1 1 29 29 TRP HZ3 H 1 6.868 0.008 . 1 . . . . 29 TRP HZ3 . 25031 1 308 . 1 1 29 29 TRP HH2 H 1 7.213 0.004 . 1 . . . . 29 TRP HH2 . 25031 1 309 . 1 1 29 29 TRP C C 13 176.750 0.010 . 1 . . . . 29 TRP C . 25031 1 310 . 1 1 29 29 TRP CA C 13 56.269 0.010 . 1 . . . . 29 TRP CA . 25031 1 311 . 1 1 29 29 TRP CB C 13 31.156 0.010 . 1 . . . . 29 TRP CB . 25031 1 312 . 1 1 29 29 TRP CD1 C 13 128.693 0.010 . 1 . . . . 29 TRP CD1 . 25031 1 313 . 1 1 29 29 TRP CE3 C 13 121.514 0.107 . 1 . . . . 29 TRP CE3 . 25031 1 314 . 1 1 29 29 TRP CZ2 C 13 114.355 0.015 . 1 . . . . 29 TRP CZ2 . 25031 1 315 . 1 1 29 29 TRP CZ3 C 13 121.905 0.010 . 1 . . . . 29 TRP CZ3 . 25031 1 316 . 1 1 29 29 TRP CH2 C 13 124.180 0.010 . 1 . . . . 29 TRP CH2 . 25031 1 317 . 1 1 29 29 TRP NE1 N 15 129.286 0.010 . 1 . . . . 29 TRP NE1 . 25031 1 318 . 1 1 30 30 CYS H H 1 8.369 0.005 . 1 . . . . 30 CYS H . 25031 1 319 . 1 1 30 30 CYS HA H 1 4.819 0.002 . 1 . . . . 30 CYS HA . 25031 1 320 . 1 1 30 30 CYS HB2 H 1 3.181 0.001 . 2 . . . . 30 CYS HB2 . 25031 1 321 . 1 1 30 30 CYS HB3 H 1 2.521 0.004 . 2 . . . . 30 CYS HB3 . 25031 1 322 . 1 1 30 30 CYS C C 13 173.813 0.010 . 1 . . . . 30 CYS C . 25031 1 323 . 1 1 30 30 CYS CA C 13 55.631 0.010 . 1 . . . . 30 CYS CA . 25031 1 324 . 1 1 30 30 CYS CB C 13 40.015 0.002 . 1 . . . . 30 CYS CB . 25031 1 325 . 1 1 30 30 CYS N N 15 117.766 0.010 . 1 . . . . 30 CYS N . 25031 1 326 . 1 1 31 31 LYS H H 1 8.932 0.001 . 1 . . . . 31 LYS H . 25031 1 327 . 1 1 31 31 LYS HA H 1 5.007 0.004 . 1 . . . . 31 LYS HA . 25031 1 328 . 1 1 31 31 LYS HB2 H 1 1.930 0.002 . 2 . . . . 31 LYS HB2 . 25031 1 329 . 1 1 31 31 LYS HB3 H 1 1.648 0.005 . 2 . . . . 31 LYS HB3 . 25031 1 330 . 1 1 31 31 LYS HG2 H 1 1.069 0.006 . 2 . . . . 31 LYS HG2 . 25031 1 331 . 1 1 31 31 LYS HG3 H 1 1.243 0.004 . 2 . . . . 31 LYS HG3 . 25031 1 332 . 1 1 31 31 LYS HD2 H 1 1.474 0.010 . 2 . . . . 31 LYS HD2 . 25031 1 333 . 1 1 31 31 LYS HD3 H 1 1.401 0.009 . 2 . . . . 31 LYS HD3 . 25031 1 334 . 1 1 31 31 LYS HE2 H 1 2.522 0.010 . 2 . . . . 31 LYS HE2 . 25031 1 335 . 1 1 31 31 LYS HE3 H 1 2.453 0.012 . 2 . . . . 31 LYS HE3 . 25031 1 336 . 1 1 31 31 LYS C C 13 176.191 0.010 . 1 . . . . 31 LYS C . 25031 1 337 . 1 1 31 31 LYS CA C 13 55.254 0.004 . 1 . . . . 31 LYS CA . 25031 1 338 . 1 1 31 31 LYS CB C 13 35.945 0.010 . 1 . . . . 31 LYS CB . 25031 1 339 . 1 1 31 31 LYS CG C 13 24.869 0.010 . 1 . . . . 31 LYS CG . 25031 1 340 . 1 1 31 31 LYS CD C 13 29.418 0.010 . 1 . . . . 31 LYS CD . 25031 1 341 . 1 1 31 31 LYS CE C 13 41.522 0.031 . 1 . . . . 31 LYS CE . 25031 1 342 . 1 1 31 31 LYS N N 15 126.094 0.010 . 1 . . . . 31 LYS N . 25031 1 343 . 1 1 32 32 VAL H H 1 8.627 0.005 . 1 . . . . 32 VAL H . 25031 1 344 . 1 1 32 32 VAL HA H 1 3.846 0.003 . 1 . . . . 32 VAL HA . 25031 1 345 . 1 1 32 32 VAL HB H 1 2.039 0.003 . 1 . . . . 32 VAL HB . 25031 1 346 . 1 1 32 32 VAL HG11 H 1 0.913 0.001 . 0 . . . . 32 VAL HG11 . 25031 1 347 . 1 1 32 32 VAL HG12 H 1 0.913 0.001 . 0 . . . . 32 VAL HG12 . 25031 1 348 . 1 1 32 32 VAL HG13 H 1 0.913 0.001 . 0 . . . . 32 VAL HG13 . 25031 1 349 . 1 1 32 32 VAL HG21 H 1 1.046 0.006 . 0 . . . . 32 VAL HG21 . 25031 1 350 . 1 1 32 32 VAL HG22 H 1 1.046 0.006 . 0 . . . . 32 VAL HG22 . 25031 1 351 . 1 1 32 32 VAL HG23 H 1 1.046 0.006 . 0 . . . . 32 VAL HG23 . 25031 1 352 . 1 1 32 32 VAL C C 13 176.141 0.010 . 1 . . . . 32 VAL C . 25031 1 353 . 1 1 32 32 VAL CA C 13 64.374 0.010 . 1 . . . . 32 VAL CA . 25031 1 354 . 1 1 32 32 VAL CB C 13 32.388 0.010 . 1 . . . . 32 VAL CB . 25031 1 355 . 1 1 32 32 VAL CG1 C 13 20.956 0.010 . 2 . . . . 32 VAL CG1 . 25031 1 356 . 1 1 32 32 VAL CG2 C 13 22.479 0.010 . 2 . . . . 32 VAL CG2 . 25031 1 357 . 1 1 32 32 VAL N N 15 121.930 0.010 . 1 . . . . 32 VAL N . 25031 1 358 . 1 1 33 33 LEU H H 1 8.018 0.003 . 1 . . . . 33 LEU H . 25031 1 359 . 1 1 33 33 LEU HA H 1 4.257 0.004 . 1 . . . . 33 LEU HA . 25031 1 360 . 1 1 33 33 LEU HB2 H 1 1.254 0.001 . 2 . . . . 33 LEU HB2 . 25031 1 361 . 1 1 33 33 LEU HB3 H 1 1.495 0.004 . 2 . . . . 33 LEU HB3 . 25031 1 362 . 1 1 33 33 LEU HG H 1 1.429 0.005 . 1 . . . . 33 LEU HG . 25031 1 363 . 1 1 33 33 LEU HD11 H 1 0.836 0.005 . 0 . . . . 33 LEU HD11 . 25031 1 364 . 1 1 33 33 LEU HD12 H 1 0.836 0.005 . 0 . . . . 33 LEU HD12 . 25031 1 365 . 1 1 33 33 LEU HD13 H 1 0.836 0.005 . 0 . . . . 33 LEU HD13 . 25031 1 366 . 1 1 33 33 LEU HD21 H 1 0.832 0.010 . 0 . . . . 33 LEU HD21 . 25031 1 367 . 1 1 33 33 LEU HD22 H 1 0.832 0.010 . 0 . . . . 33 LEU HD22 . 25031 1 368 . 1 1 33 33 LEU HD23 H 1 0.832 0.010 . 0 . . . . 33 LEU HD23 . 25031 1 369 . 1 1 33 33 LEU C C 13 175.175 0.010 . 1 . . . . 33 LEU C . 25031 1 370 . 1 1 33 33 LEU CA C 13 55.751 0.016 . 1 . . . . 33 LEU CA . 25031 1 371 . 1 1 33 33 LEU CB C 13 42.599 0.004 . 1 . . . . 33 LEU CB . 25031 1 372 . 1 1 33 33 LEU CG C 13 27.024 0.010 . 1 . . . . 33 LEU CG . 25031 1 373 . 1 1 33 33 LEU CD1 C 13 24.810 0.010 . 2 . . . . 33 LEU CD1 . 25031 1 374 . 1 1 33 33 LEU CD2 C 13 24.504 0.010 . 2 . . . . 33 LEU CD2 . 25031 1 375 . 1 1 33 33 LEU N N 15 129.059 0.010 . 1 . . . . 33 LEU N . 25031 1 376 . 1 1 34 34 LEU H H 1 7.763 0.001 . 1 . . . . 34 LEU H . 25031 1 377 . 1 1 34 34 LEU HA H 1 4.186 0.004 . 1 . . . . 34 LEU HA . 25031 1 378 . 1 1 34 34 LEU HB2 H 1 1.549 0.007 . 2 . . . . 34 LEU HB2 . 25031 1 379 . 1 1 34 34 LEU HB3 H 1 1.549 0.007 . 2 . . . . 34 LEU HB3 . 25031 1 380 . 1 1 34 34 LEU HG H 1 1.578 0.010 . 1 . . . . 34 LEU HG . 25031 1 381 . 1 1 34 34 LEU HD11 H 1 0.844 0.010 . 0 . . . . 34 LEU HD11 . 25031 1 382 . 1 1 34 34 LEU HD12 H 1 0.844 0.010 . 0 . . . . 34 LEU HD12 . 25031 1 383 . 1 1 34 34 LEU HD13 H 1 0.844 0.010 . 0 . . . . 34 LEU HD13 . 25031 1 384 . 1 1 34 34 LEU HD21 H 1 0.890 0.003 . 0 . . . . 34 LEU HD21 . 25031 1 385 . 1 1 34 34 LEU HD22 H 1 0.890 0.003 . 0 . . . . 34 LEU HD22 . 25031 1 386 . 1 1 34 34 LEU HD23 H 1 0.890 0.003 . 0 . . . . 34 LEU HD23 . 25031 1 387 . 1 1 34 34 LEU CA C 13 56.543 0.016 . 1 . . . . 34 LEU CA . 25031 1 388 . 1 1 34 34 LEU CB C 13 43.587 0.010 . 1 . . . . 34 LEU CB . 25031 1 389 . 1 1 34 34 LEU CG C 13 26.796 0.010 . 1 . . . . 34 LEU CG . 25031 1 390 . 1 1 34 34 LEU CD1 C 13 23.709 0.010 . 2 . . . . 34 LEU CD1 . 25031 1 391 . 1 1 34 34 LEU CD2 C 13 25.456 0.010 . 2 . . . . 34 LEU CD2 . 25031 1 392 . 1 1 34 34 LEU N N 15 130.963 0.010 . 1 . . . . 34 LEU N . 25031 1 stop_ save_