data_16699 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16699 _Entry.Title ; 1H Chemical Shift Assignments for gH617-644 fusion peptide from HSV-1 gH protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-01 _Entry.Accession_date 2010-02-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Luigi Russo . . . 16699 2 Carla Isernia . . . 16699 3 Stefania Galdiero . . . 16699 4 Annarita Falanga . . . 16699 5 Mariateresa Vitiello . . . 16699 6 Luca Raiola . . . 16699 7 Carlo Pedone . . . 16699 8 Massimiliano Galdiero . . . 16699 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Department of Environmental Sciences, II University of Naples, via Vivaldi 43, 81100 Caserta, Italy' . 16699 . . 'Division of Virology - Department of Pathology- University of Cambridge Cambridge, UK' . 16699 . . 'Istituto di Biostrutture e Bioimmagini CNR, Via Mezzocannone 16, 80134, Napoli, Italy' . 16699 . . 'Department of Biological Sciences, Division of Biostructures and CIRPB - University of Naples Federico II' . 16699 1 . 'Department of Experimental Medicine - II University of Naples, Via De Crecchio 7, 80138, Napoli, Italy' . 16699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 207 16699 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 2 . . 2010-05-25 2010-02-01 update BMRB 'complete entry citation' 16699 1 . . 2010-05-05 2010-02-01 original author 'original release' 16699 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16699 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20348105 _Citation.Full_citation . _Citation.Title 'The Presence of a Single N-terminal Histidine Residue Enhances the Fusogenic Properties of a Membranotropic Peptide Derived from Herpes Simplex Virus Type 1 Glycoprotein H.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 22 _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 17123 _Citation.Page_last 17136 _Citation.Year 2010 _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 Stefania Galdiero . . . 16699 1 2 Annarita Falanga . . . 16699 1 3 Mariateresa Vitiello . . . 16699 1 4 Luca Raiola . . . 16699 1 5 Luigi Russo . . . 16699 1 6 Carlo Pedone . . . 16699 1 7 Carla Isernia . . . 16699 1 8 Massimiliano Galdiero . . . 16699 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Fusion peptide' 16699 1 'HSV-1 glycoprotein H' 16699 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16699 _Assembly.ID 1 _Assembly.Name 'HSV-1 gH protein, gH617-644 fusion peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3167.6 _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 'HSV-1 gH protein, gH617-644 fusion peptide' 1 $HSV-1_gH_protein_gH617-644_fusion_peptide A . yes native no no 1 . . 16699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HSV-1_gH_protein_gH617-644_fusion_peptide _Entity.Sf_category entity _Entity.Sf_framecode HSV-1_gH_protein_gH617-644_fusion_peptide _Entity.Entry_ID 16699 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HSV-1_gH_protein,_gH617-644_fusion_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VEVLAQQTHGLASTLTRWAH YNALIRAF ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment gH617-644 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3167.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15647 . HSV-1_gH_protein,_gH626-644_fusion_peptide . . . . . 67.86 19 100.00 100.00 2.03e-03 . . . . 16699 1 2 no BMRB 18335 . entity_1 . . . . . 71.43 20 100.00 100.00 2.45e-04 . . . . 16699 1 3 no PDB 2LQY . "Structure And Orientation Of The Gh625-644 Membrane Interacting Region Of Herpes Simplex Virus Type 1 In A Membrane Mimetic Sys" . . . . . 71.43 20 100.00 100.00 2.45e-04 . . . . 16699 1 4 no DBJ BAM73371 . "envelope glycoprotein H [Herpes simplex virus (type 1 /strain RH2)]" . . . . . 100.00 838 100.00 100.00 8.43e-09 . . . . 16699 1 5 no EMBL CAA27534 . "unnamed protein product [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 8.94e-09 . . . . 16699 1 6 no EMBL CAA32335 . "virion glycoprotein H [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 8.94e-09 . . . . 16699 1 7 no GB AAA45815 . "glycoprotein H precursor [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 8.68e-09 . . . . 16699 1 8 no GB AAG17895 . "glycoprotein H [human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 8.68e-09 . . . . 16699 1 9 no GB ABI63484 . "UL22 [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 8.68e-09 . . . . 16699 1 10 no GB ACM62244 . "envelope glycoprotein H [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 8.94e-09 . . . . 16699 1 11 no GB ADD59995 . "envelope glycoprotein H [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 8.43e-09 . . . . 16699 1 12 no REF YP_009137096 . "envelope glycoprotein H [Human herpesvirus 1]" . . . . . 100.00 838 100.00 100.00 8.94e-09 . . . . 16699 1 13 no SP P06477 . "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor" . . . . . 100.00 838 100.00 100.00 8.94e-09 . . . . 16699 1 14 no SP P08356 . "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor" . . . . . 100.00 838 100.00 100.00 8.68e-09 . . . . 16699 1 15 no SP Q9DHD5 . "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor [Herpes simplex virus (type 1 / strain F)]" . . . . . 100.00 838 100.00 100.00 8.68e-09 . . . . 16699 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'membrane fusion peptide' 16699 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 1 617 VAL . 16699 1 2 618 GLU . 16699 1 3 619 VAL . 16699 1 4 620 LEU . 16699 1 5 621 ALA . 16699 1 6 622 GLN . 16699 1 7 623 GLN . 16699 1 8 624 THR . 16699 1 9 625 HIS . 16699 1 10 626 GLY . 16699 1 11 627 LEU . 16699 1 12 628 ALA . 16699 1 13 629 SER . 16699 1 14 630 THR . 16699 1 15 631 LEU . 16699 1 16 632 THR . 16699 1 17 633 ARG . 16699 1 18 634 TRP . 16699 1 19 635 ALA . 16699 1 20 636 HIS . 16699 1 21 637 TYR . 16699 1 22 638 ASN . 16699 1 23 639 ALA . 16699 1 24 640 LEU . 16699 1 25 641 ILE . 16699 1 26 642 ARG . 16699 1 27 643 ALA . 16699 1 28 644 PHE . 16699 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 . VAL 1 1 16699 1 . GLU 2 2 16699 1 . VAL 3 3 16699 1 . LEU 4 4 16699 1 . ALA 5 5 16699 1 . GLN 6 6 16699 1 . GLN 7 7 16699 1 . THR 8 8 16699 1 . HIS 9 9 16699 1 . GLY 10 10 16699 1 . LEU 11 11 16699 1 . ALA 12 12 16699 1 . SER 13 13 16699 1 . THR 14 14 16699 1 . LEU 15 15 16699 1 . THR 16 16 16699 1 . ARG 17 17 16699 1 . TRP 18 18 16699 1 . ALA 19 19 16699 1 . HIS 20 20 16699 1 . TYR 21 21 16699 1 . ASN 22 22 16699 1 . ALA 23 23 16699 1 . LEU 24 24 16699 1 . ILE 25 25 16699 1 . ARG 26 26 16699 1 . ALA 27 27 16699 1 . PHE 28 28 16699 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 16699 _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 $HSV-1_gH_protein_gH617-644_fusion_peptide . 10298 virus . 'Human herpesvirus 1' 'Human herpesvirus 1' . . Viruses . Simplexvirus 'Human herpesvirus 1' . . . . . . . . . . . . . . . . . . . . . 16699 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 16699 _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 $HSV-1_gH_protein_gH617-644_fusion_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16699 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_gH617-644 _Sample.Sf_category sample _Sample.Sf_framecode sample_gH617-644 _Sample.Entry_ID 16699 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/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 'HSV-1 gH protein, gH617-644 fusion peptide' 'natural abundance' . . 1 $HSV-1_gH_protein_gH617-644_fusion_peptide . . 1 . . mM . . . . 16699 1 2 TFE '[U-99% 2H]' . . . . . . 80 . . '% v/v' . . . . 16699 1 3 H2O 'natural abundance' . . . . . . 20 . . '% v/v' . . . . 16699 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_gH617-644 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_gH617-644 _Sample_condition_list.Entry_ID 16699 _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 pressure 1 . atm 16699 1 temperature 300 . K 16699 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16699 _Software.ID 1 _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' . . 16699 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16699 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16699 _Software.ID 2 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16699 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16699 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16699 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16699 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16699 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 16699 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16699 _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 Varian Unity . 500 . . . 16699 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 16699 _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 TOCSY' no . . . . . . . . . . 1 $sample_gH617-644 isotropic . . 1 $sample_condition_gH617-644 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16699 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_gH617-644 isotropic . . 1 $sample_condition_gH617-644 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16699 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_gH617-644 isotropic . . 1 $sample_condition_gH617-644 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16699 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_gH617-644 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_gH617-644 _Chem_shift_reference.Entry_ID 16699 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TFE 'methylene protons' . . . . ppm 3.88 internal direct 1 . . . . . . . . . 16699 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_gH617-644 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Assigned_chem_shift_list_gH617-644 _Assigned_chem_shift_list.Entry_ID 16699 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_gH617-644 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_gH617-644 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 16699 1 2 '2D 1H-1H NOESY' . . . 16699 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 3 $XEASY . . 16699 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 VAL HA H 1 3.82 0.01 . 1 . . . . 617 V HA . 16699 1 2 . 1 1 1 1 VAL HB H 1 2.25 0.01 . 1 . . . . 617 V HB . 16699 1 3 . 1 1 1 1 VAL HG11 H 1 1.08 0.01 . 1 . . . . 617 V HG1 . 16699 1 4 . 1 1 1 1 VAL HG12 H 1 1.08 0.01 . 1 . . . . 617 V HG1 . 16699 1 5 . 1 1 1 1 VAL HG13 H 1 1.08 0.01 . 1 . . . . 617 V HG1 . 16699 1 6 . 1 1 1 1 VAL HG21 H 1 1.08 0.01 . 1 . . . . 617 V HG2 . 16699 1 7 . 1 1 1 1 VAL HG22 H 1 1.08 0.01 . 1 . . . . 617 V HG2 . 16699 1 8 . 1 1 1 1 VAL HG23 H 1 1.08 0.01 . 1 . . . . 617 V HG2 . 16699 1 9 . 1 1 2 2 GLU H H 1 8.45 0.01 . 1 . . . . 618 E H . 16699 1 10 . 1 1 2 2 GLU HA H 1 4.60 0.01 . 1 . . . . 618 E HA . 16699 1 11 . 1 1 2 2 GLU HB2 H 1 2.24 0.01 . 2 . . . . 618 E HB2 . 16699 1 12 . 1 1 2 2 GLU HB3 H 1 2.10 0.01 . 2 . . . . 618 E HB3 . 16699 1 13 . 1 1 2 2 GLU HG2 H 1 2.52 0.01 . 1 . . . . 618 E HG2 . 16699 1 14 . 1 1 2 2 GLU HG3 H 1 2.52 0.01 . 1 . . . . 618 E HG3 . 16699 1 15 . 1 1 3 3 VAL H H 1 7.98 0.01 . 1 . . . . 619 V H . 16699 1 16 . 1 1 3 3 VAL HA H 1 4.09 0.01 . 1 . . . . 619 V HA . 16699 1 17 . 1 1 3 3 VAL HB H 1 2.18 0.01 . 1 . . . . 619 V HB . 16699 1 18 . 1 1 3 3 VAL HG11 H 1 1.04 0.01 . 2 . . . . 619 V HG1 . 16699 1 19 . 1 1 3 3 VAL HG12 H 1 1.04 0.01 . 2 . . . . 619 V HG1 . 16699 1 20 . 1 1 3 3 VAL HG13 H 1 1.04 0.01 . 2 . . . . 619 V HG1 . 16699 1 21 . 1 1 3 3 VAL HG21 H 1 1.03 0.01 . 2 . . . . 619 V HG2 . 16699 1 22 . 1 1 3 3 VAL HG22 H 1 1.03 0.01 . 2 . . . . 619 V HG2 . 16699 1 23 . 1 1 3 3 VAL HG23 H 1 1.03 0.01 . 2 . . . . 619 V HG2 . 16699 1 24 . 1 1 4 4 LEU H H 1 7.83 0.01 . 1 . . . . 620 L H . 16699 1 25 . 1 1 4 4 LEU HA H 1 4.36 0.01 . 1 . . . . 620 L HA . 16699 1 26 . 1 1 4 4 LEU HB2 H 1 1.73 0.01 . 1 . . . . 620 L HB2 . 16699 1 27 . 1 1 4 4 LEU HB3 H 1 1.73 0.01 . 1 . . . . 620 L HB3 . 16699 1 28 . 1 1 4 4 LEU HD11 H 1 0.99 0.01 . 1 . . . . 620 L HD1 . 16699 1 29 . 1 1 4 4 LEU HD12 H 1 0.99 0.01 . 1 . . . . 620 L HD1 . 16699 1 30 . 1 1 4 4 LEU HD13 H 1 0.99 0.01 . 1 . . . . 620 L HD1 . 16699 1 31 . 1 1 4 4 LEU HD21 H 1 0.99 0.01 . 1 . . . . 620 L HD2 . 16699 1 32 . 1 1 4 4 LEU HD22 H 1 0.99 0.01 . 1 . . . . 620 L HD2 . 16699 1 33 . 1 1 4 4 LEU HD23 H 1 0.99 0.01 . 1 . . . . 620 L HD2 . 16699 1 34 . 1 1 4 4 LEU HG H 1 1.73 0.01 . 1 . . . . 620 L HG . 16699 1 35 . 1 1 5 5 ALA H H 1 7.89 0.01 . 1 . . . . 621 A H . 16699 1 36 . 1 1 5 5 ALA HA H 1 4.17 0.01 . 1 . . . . 621 A HA . 16699 1 37 . 1 1 5 5 ALA HB1 H 1 1.52 0.01 . 1 . . . . 621 A HB . 16699 1 38 . 1 1 5 5 ALA HB2 H 1 1.52 0.01 . 1 . . . . 621 A HB . 16699 1 39 . 1 1 5 5 ALA HB3 H 1 1.52 0.01 . 1 . . . . 621 A HB . 16699 1 40 . 1 1 6 6 GLN H H 1 8.31 0.01 . 1 . . . . 622 Q H . 16699 1 41 . 1 1 6 6 GLN HA H 1 4.14 0.01 . 1 . . . . 622 Q HA . 16699 1 42 . 1 1 6 6 GLN HB2 H 1 2.24 0.01 . 1 . . . . 622 Q HB2 . 16699 1 43 . 1 1 6 6 GLN HB3 H 1 2.24 0.01 . 1 . . . . 622 Q HB3 . 16699 1 44 . 1 1 6 6 GLN HE21 H 1 6.99 0.01 . 2 . . . . 622 Q HE21 . 16699 1 45 . 1 1 6 6 GLN HE22 H 1 6.33 0.01 . 2 . . . . 622 Q HE22 . 16699 1 46 . 1 1 6 6 GLN HG2 H 1 2.47 0.01 . 1 . . . . 622 Q HG2 . 16699 1 47 . 1 1 6 6 GLN HG3 H 1 2.47 0.01 . 1 . . . . 622 Q HG3 . 16699 1 48 . 1 1 7 7 GLN H H 1 8.54 0.01 . 1 . . . . 623 Q H . 16699 1 49 . 1 1 7 7 GLN HA H 1 4.23 0.01 . 1 . . . . 623 Q HA . 16699 1 50 . 1 1 7 7 GLN HB2 H 1 2.29 0.01 . 1 . . . . 623 Q HB2 . 16699 1 51 . 1 1 7 7 GLN HB3 H 1 2.29 0.01 . 1 . . . . 623 Q HB3 . 16699 1 52 . 1 1 7 7 GLN HE21 H 1 7.05 0.01 . 2 . . . . 623 Q HE21 . 16699 1 53 . 1 1 7 7 GLN HE22 H 1 6.39 0.01 . 2 . . . . 623 Q HE22 . 16699 1 54 . 1 1 7 7 GLN HG2 H 1 2.50 0.01 . 1 . . . . 623 Q HG2 . 16699 1 55 . 1 1 7 7 GLN HG3 H 1 2.50 0.01 . 1 . . . . 623 Q HG3 . 16699 1 56 . 1 1 8 8 THR H H 1 8.19 0.01 . 1 . . . . 624 T H . 16699 1 57 . 1 1 8 8 THR HA H 1 4.13 0.01 . 1 . . . . 624 T HA . 16699 1 58 . 1 1 8 8 THR HB H 1 4.34 0.01 . 1 . . . . 624 T HB . 16699 1 59 . 1 1 8 8 THR HG21 H 1 1.35 0.01 . 1 . . . . 624 T HG2 . 16699 1 60 . 1 1 8 8 THR HG22 H 1 1.35 0.01 . 1 . . . . 624 T HG2 . 16699 1 61 . 1 1 8 8 THR HG23 H 1 1.35 0.01 . 1 . . . . 624 T HG2 . 16699 1 62 . 1 1 9 9 HIS H H 1 8.19 0.01 . 1 . . . . 625 H H . 16699 1 63 . 1 1 9 9 HIS HA H 1 4.47 0.01 . 1 . . . . 625 H HA . 16699 1 64 . 1 1 9 9 HIS HB2 H 1 3.42 0.01 . 1 . . . . 625 H HB2 . 16699 1 65 . 1 1 9 9 HIS HB3 H 1 3.42 0.01 . 1 . . . . 625 H HB3 . 16699 1 66 . 1 1 9 9 HIS HD2 H 1 7.32 0.01 . 1 . . . . 625 H HD2 . 16699 1 67 . 1 1 9 9 HIS HE1 H 1 8.46 0.01 . 1 . . . . 625 H HE1 . 16699 1 68 . 1 1 10 10 GLY H H 1 8.51 0.01 . 1 . . . . 626 G H . 16699 1 69 . 1 1 10 10 GLY HA2 H 1 4.01 0.01 . 2 . . . . 626 G HA1 . 16699 1 70 . 1 1 10 10 GLY HA3 H 1 3.91 0.01 . 2 . . . . 626 G HA2 . 16699 1 71 . 1 1 11 11 LEU H H 1 8.31 0.01 . 1 . . . . 627 L H . 16699 1 72 . 1 1 11 11 LEU HA H 1 4.22 0.01 . 1 . . . . 627 L HA . 16699 1 73 . 1 1 11 11 LEU HB2 H 1 1.88 0.01 . 1 . . . . 627 L HB2 . 16699 1 74 . 1 1 11 11 LEU HB3 H 1 1.88 0.01 . 1 . . . . 627 L HB3 . 16699 1 75 . 1 1 11 11 LEU HD11 H 1 0.97 0.01 . 1 . . . . 627 L HD1 . 16699 1 76 . 1 1 11 11 LEU HD12 H 1 0.97 0.01 . 1 . . . . 627 L HD1 . 16699 1 77 . 1 1 11 11 LEU HD13 H 1 0.97 0.01 . 1 . . . . 627 L HD1 . 16699 1 78 . 1 1 11 11 LEU HD21 H 1 0.97 0.01 . 1 . . . . 627 L HD2 . 16699 1 79 . 1 1 11 11 LEU HD22 H 1 0.97 0.01 . 1 . . . . 627 L HD2 . 16699 1 80 . 1 1 11 11 LEU HD23 H 1 0.97 0.01 . 1 . . . . 627 L HD2 . 16699 1 81 . 1 1 11 11 LEU HG H 1 1.79 0.01 . 1 . . . . 627 L HG . 16699 1 82 . 1 1 12 12 ALA H H 1 8.48 0.01 . 1 . . . . 628 A H . 16699 1 83 . 1 1 12 12 ALA HA H 1 4.14 0.01 . 1 . . . . 628 A HA . 16699 1 84 . 1 1 12 12 ALA HB1 H 1 1.54 0.01 . 1 . . . . 628 A HB . 16699 1 85 . 1 1 12 12 ALA HB2 H 1 1.54 0.01 . 1 . . . . 628 A HB . 16699 1 86 . 1 1 12 12 ALA HB3 H 1 1.54 0.01 . 1 . . . . 628 A HB . 16699 1 87 . 1 1 13 13 SER H H 1 8.36 0.01 . 1 . . . . 629 S H . 16699 1 88 . 1 1 13 13 SER HA H 1 4.20 0.01 . 1 . . . . 629 S HA . 16699 1 89 . 1 1 13 13 SER HB2 H 1 4.07 0.01 . 2 . . . . 629 S HB2 . 16699 1 90 . 1 1 13 13 SER HB3 H 1 3.98 0.01 . 2 . . . . 629 S HB3 . 16699 1 91 . 1 1 14 14 THR H H 1 7.98 0.01 . 1 . . . . 630 T H . 16699 1 92 . 1 1 14 14 THR HA H 1 4.01 0.01 . 1 . . . . 630 T HA . 16699 1 93 . 1 1 14 14 THR HB H 1 4.46 0.01 . 1 . . . . 630 T HB . 16699 1 94 . 1 1 14 14 THR HG21 H 1 1.23 0.01 . 1 . . . . 630 T HG2 . 16699 1 95 . 1 1 14 14 THR HG22 H 1 1.23 0.01 . 1 . . . . 630 T HG2 . 16699 1 96 . 1 1 14 14 THR HG23 H 1 1.23 0.01 . 1 . . . . 630 T HG2 . 16699 1 97 . 1 1 15 15 LEU H H 1 8.70 0.01 . 1 . . . . 631 L H . 16699 1 98 . 1 1 15 15 LEU HA H 1 4.30 0.01 . 1 . . . . 631 L HA . 16699 1 99 . 1 1 15 15 LEU HB2 H 1 1.95 0.01 . 1 . . . . 631 L HB2 . 16699 1 100 . 1 1 15 15 LEU HB3 H 1 1.95 0.01 . 1 . . . . 631 L HB3 . 16699 1 101 . 1 1 15 15 LEU HD11 H 1 0.91 0.01 . 1 . . . . 631 L HD1 . 16699 1 102 . 1 1 15 15 LEU HD12 H 1 0.91 0.01 . 1 . . . . 631 L HD1 . 16699 1 103 . 1 1 15 15 LEU HD13 H 1 0.91 0.01 . 1 . . . . 631 L HD1 . 16699 1 104 . 1 1 15 15 LEU HD21 H 1 0.91 0.01 . 1 . . . . 631 L HD2 . 16699 1 105 . 1 1 15 15 LEU HD22 H 1 0.91 0.01 . 1 . . . . 631 L HD2 . 16699 1 106 . 1 1 15 15 LEU HD23 H 1 0.91 0.01 . 1 . . . . 631 L HD2 . 16699 1 107 . 1 1 15 15 LEU HG H 1 1.71 0.01 . 1 . . . . 631 L HG . 16699 1 108 . 1 1 16 16 THR H H 1 8.14 0.01 . 1 . . . . 632 T H . 16699 1 109 . 1 1 16 16 THR HA H 1 4.11 0.01 . 1 . . . . 632 T HA . 16699 1 110 . 1 1 16 16 THR HB H 1 4.38 0.01 . 1 . . . . 632 T HB . 16699 1 111 . 1 1 16 16 THR HG21 H 1 1.35 0.01 . 1 . . . . 632 T HG2 . 16699 1 112 . 1 1 16 16 THR HG22 H 1 1.35 0.01 . 1 . . . . 632 T HG2 . 16699 1 113 . 1 1 16 16 THR HG23 H 1 1.35 0.01 . 1 . . . . 632 T HG2 . 16699 1 114 . 1 1 17 17 ARG H H 1 8.04 0.01 . 1 . . . . 633 R H . 16699 1 115 . 1 1 17 17 ARG HA H 1 4.12 0.01 . 1 . . . . 633 R HA . 16699 1 116 . 1 1 17 17 ARG HB2 H 1 2.14 0.01 . 2 . . . . 633 R HB2 . 16699 1 117 . 1 1 17 17 ARG HB3 H 1 2.08 0.01 . 2 . . . . 633 R HB3 . 16699 1 118 . 1 1 17 17 ARG HD2 H 1 3.25 0.01 . 1 . . . . 633 R HD2 . 16699 1 119 . 1 1 17 17 ARG HD3 H 1 3.25 0.01 . 1 . . . . 633 R HD3 . 16699 1 120 . 1 1 17 17 ARG HE H 1 6.98 0.01 . 1 . . . . 633 R HE . 16699 1 121 . 1 1 17 17 ARG HG2 H 1 1.92 0.01 . 2 . . . . 633 R HG2 . 16699 1 122 . 1 1 17 17 ARG HG3 H 1 1.67 0.01 . 2 . . . . 633 R HG3 . 16699 1 123 . 1 1 18 18 TRP H H 1 8.64 0.01 . 1 . . . . 634 W H . 16699 1 124 . 1 1 18 18 TRP HA H 1 4.57 0.01 . 1 . . . . 634 W HA . 16699 1 125 . 1 1 18 18 TRP HB2 H 1 3.61 0.01 . 2 . . . . 634 W HB2 . 16699 1 126 . 1 1 18 18 TRP HB3 H 1 3.48 0.01 . 2 . . . . 634 W HB3 . 16699 1 127 . 1 1 18 18 TRP HD1 H 1 7.20 0.01 . 1 . . . . 634 W HD1 . 16699 1 128 . 1 1 18 18 TRP HE1 H 1 9.53 0.01 . 1 . . . . 634 W HE1 . 16699 1 129 . 1 1 18 18 TRP HE3 H 1 7.67 0.01 . 1 . . . . 634 W HE3 . 16699 1 130 . 1 1 18 18 TRP HH2 H 1 7.24 0.01 . 1 . . . . 634 W HH2 . 16699 1 131 . 1 1 18 18 TRP HZ2 H 1 7.47 0.01 . 1 . . . . 634 W HZ2 . 16699 1 132 . 1 1 18 18 TRP HZ3 H 1 7.09 0.01 . 1 . . . . 634 W HZ3 . 16699 1 133 . 1 1 19 19 ALA H H 1 9.00 0.01 . 1 . . . . 635 A H . 16699 1 134 . 1 1 19 19 ALA HA H 1 3.97 0.01 . 1 . . . . 635 A HA . 16699 1 135 . 1 1 19 19 ALA HB1 H 1 1.62 0.01 . 1 . . . . 635 A HB . 16699 1 136 . 1 1 19 19 ALA HB2 H 1 1.62 0.01 . 1 . . . . 635 A HB . 16699 1 137 . 1 1 19 19 ALA HB3 H 1 1.62 0.01 . 1 . . . . 635 A HB . 16699 1 138 . 1 1 20 20 HIS H H 1 8.12 0.01 . 1 . . . . 636 H H . 16699 1 139 . 1 1 20 20 HIS HA H 1 4.37 0.01 . 1 . . . . 636 H HA . 16699 1 140 . 1 1 20 20 HIS HB2 H 1 3.37 0.01 . 1 . . . . 636 H HB2 . 16699 1 141 . 1 1 20 20 HIS HB3 H 1 3.37 0.01 . 1 . . . . 636 H HB3 . 16699 1 142 . 1 1 20 20 HIS HD2 H 1 7.26 0.01 . 1 . . . . 636 H HD2 . 16699 1 143 . 1 1 20 20 HIS HE1 H 1 8.44 0.01 . 1 . . . . 636 H HE1 . 16699 1 144 . 1 1 21 21 TYR H H 1 8.63 0.01 . 1 . . . . 637 Y H . 16699 1 145 . 1 1 21 21 TYR HA H 1 4.30 0.01 . 1 . . . . 637 Y HA . 16699 1 146 . 1 1 21 21 TYR HB2 H 1 3.19 0.01 . 2 . . . . 637 Y HB2 . 16699 1 147 . 1 1 21 21 TYR HB3 H 1 3.12 0.01 . 2 . . . . 637 Y HB3 . 16699 1 148 . 1 1 21 21 TYR HD1 H 1 7.02 0.01 . 1 . . . . 637 Y HD1 . 16699 1 149 . 1 1 21 21 TYR HD2 H 1 7.02 0.01 . 1 . . . . 637 Y HD2 . 16699 1 150 . 1 1 21 21 TYR HE1 H 1 6.75 0.01 . 1 . . . . 637 Y HE1 . 16699 1 151 . 1 1 21 21 TYR HE2 H 1 6.75 0.01 . 1 . . . . 637 Y HE2 . 16699 1 152 . 1 1 22 22 ASN H H 1 8.05 0.01 . 1 . . . . 638 N H . 16699 1 153 . 1 1 22 22 ASN HA H 1 4.10 0.01 . 1 . . . . 638 N HA . 16699 1 154 . 1 1 22 22 ASN HB2 H 1 2.43 0.01 . 2 . . . . 638 N HB2 . 16699 1 155 . 1 1 22 22 ASN HB3 H 1 2.33 0.01 . 2 . . . . 638 N HB3 . 16699 1 156 . 1 1 22 22 ASN HD21 H 1 4.99 0.01 . 2 . . . . 638 N HD21 . 16699 1 157 . 1 1 22 22 ASN HD22 H 1 6.58 0.01 . 2 . . . . 638 N HD22 . 16699 1 158 . 1 1 23 23 ALA H H 1 7.67 0.01 . 1 . . . . 639 A H . 16699 1 159 . 1 1 23 23 ALA HA H 1 4.09 0.01 . 1 . . . . 639 A HA . 16699 1 160 . 1 1 23 23 ALA HB1 H 1 1.48 0.01 . 1 . . . . 639 A HB . 16699 1 161 . 1 1 23 23 ALA HB2 H 1 1.48 0.01 . 1 . . . . 639 A HB . 16699 1 162 . 1 1 23 23 ALA HB3 H 1 1.48 0.01 . 1 . . . . 639 A HB . 16699 1 163 . 1 1 24 24 LEU H H 1 7.80 0.01 . 1 . . . . 640 L H . 16699 1 164 . 1 1 24 24 LEU HA H 1 4.13 0.01 . 1 . . . . 640 L HA . 16699 1 165 . 1 1 24 24 LEU HB2 H 1 1.80 0.01 . 1 . . . . 640 L HB2 . 16699 1 166 . 1 1 24 24 LEU HB3 H 1 1.80 0.01 . 1 . . . . 640 L HB3 . 16699 1 167 . 1 1 24 24 LEU HD11 H 1 0.92 0.01 . 1 . . . . 640 L HD1 . 16699 1 168 . 1 1 24 24 LEU HD12 H 1 0.92 0.01 . 1 . . . . 640 L HD1 . 16699 1 169 . 1 1 24 24 LEU HD13 H 1 0.92 0.01 . 1 . . . . 640 L HD1 . 16699 1 170 . 1 1 24 24 LEU HD21 H 1 0.92 0.01 . 1 . . . . 640 L HD2 . 16699 1 171 . 1 1 24 24 LEU HD22 H 1 0.92 0.01 . 1 . . . . 640 L HD2 . 16699 1 172 . 1 1 24 24 LEU HD23 H 1 0.92 0.01 . 1 . . . . 640 L HD2 . 16699 1 173 . 1 1 24 24 LEU HG H 1 1.70 0.01 . 1 . . . . 640 L HG . 16699 1 174 . 1 1 25 25 ILE H H 1 7.73 0.01 . 1 . . . . 641 I H . 16699 1 175 . 1 1 25 25 ILE HA H 1 3.97 0.01 . 1 . . . . 641 I HA . 16699 1 176 . 1 1 25 25 ILE HB H 1 1.86 0.01 . 1 . . . . 641 I HB . 16699 1 177 . 1 1 25 25 ILE HD11 H 1 0.75 0.01 . 1 . . . . 641 I HD1 . 16699 1 178 . 1 1 25 25 ILE HD12 H 1 0.75 0.01 . 1 . . . . 641 I HD1 . 16699 1 179 . 1 1 25 25 ILE HD13 H 1 0.75 0.01 . 1 . . . . 641 I HD1 . 16699 1 180 . 1 1 25 25 ILE HG12 H 1 1.18 0.01 . 2 . . . . 641 I HG12 . 16699 1 181 . 1 1 25 25 ILE HG13 H 1 1.34 0.01 . 2 . . . . 641 I HG13 . 16699 1 182 . 1 1 25 25 ILE HG21 H 1 0.80 0.01 . 1 . . . . 641 I HG2 . 16699 1 183 . 1 1 25 25 ILE HG22 H 1 0.80 0.01 . 1 . . . . 641 I HG2 . 16699 1 184 . 1 1 25 25 ILE HG23 H 1 0.80 0.01 . 1 . . . . 641 I HG2 . 16699 1 185 . 1 1 26 26 ARG H H 1 7.41 0.01 . 1 . . . . 642 R H . 16699 1 186 . 1 1 26 26 ARG HA H 1 4.25 0.01 . 1 . . . . 642 R HA . 16699 1 187 . 1 1 26 26 ARG HB2 H 1 1.93 0.01 . 1 . . . . 642 R HB2 . 16699 1 188 . 1 1 26 26 ARG HB3 H 1 1.93 0.01 . 1 . . . . 642 R HB3 . 16699 1 189 . 1 1 26 26 ARG HD2 H 1 3.16 0.01 . 1 . . . . 642 R HD2 . 16699 1 190 . 1 1 26 26 ARG HD3 H 1 3.16 0.01 . 1 . . . . 642 R HD3 . 16699 1 191 . 1 1 26 26 ARG HE H 1 7.06 0.01 . 1 . . . . 642 R HE . 16699 1 192 . 1 1 26 26 ARG HG2 H 1 1.77 0.01 . 2 . . . . 642 R HG2 . 16699 1 193 . 1 1 26 26 ARG HG3 H 1 1.64 0.01 . 2 . . . . 642 R HG3 . 16699 1 194 . 1 1 27 27 ALA H H 1 7.71 0.01 . 1 . . . . 643 A H . 16699 1 195 . 1 1 27 27 ALA HA H 1 4.25 0.01 . 1 . . . . 643 A HA . 16699 1 196 . 1 1 27 27 ALA HB1 H 1 1.36 0.01 . 1 . . . . 643 A HB . 16699 1 197 . 1 1 27 27 ALA HB2 H 1 1.36 0.01 . 1 . . . . 643 A HB . 16699 1 198 . 1 1 27 27 ALA HB3 H 1 1.36 0.01 . 1 . . . . 643 A HB . 16699 1 199 . 1 1 28 28 PHE H H 1 7.59 0.01 . 1 . . . . 644 F H . 16699 1 200 . 1 1 28 28 PHE HA H 1 4.71 0.01 . 1 . . . . 644 F HA . 16699 1 201 . 1 1 28 28 PHE HB2 H 1 3.24 0.01 . 2 . . . . 644 F HB2 . 16699 1 202 . 1 1 28 28 PHE HB3 H 1 3.10 0.01 . 2 . . . . 644 F HB3 . 16699 1 203 . 1 1 28 28 PHE HD1 H 1 7.29 0.01 . 1 . . . . 644 F HD1 . 16699 1 204 . 1 1 28 28 PHE HD2 H 1 7.29 0.01 . 1 . . . . 644 F HD2 . 16699 1 205 . 1 1 28 28 PHE HE1 H 1 7.20 0.01 . 1 . . . . 644 F HE1 . 16699 1 206 . 1 1 28 28 PHE HE2 H 1 7.20 0.01 . 1 . . . . 644 F HE2 . 16699 1 207 . 1 1 28 28 PHE HZ H 1 7.20 0.01 . 1 . . . . 644 F HZ . 16699 1 stop_ save_