data_4298 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4298 _Entry.Title ; A Synthetic Cyclic Peptide Corresponding to the Complete V3 Loop of the RF HIV-1 Strain in Water Solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-01-21 _Entry.Accession_date 1999-01-25 _Entry.Last_release_date 1999-03-10 _Entry.Original_release_date 1999-03-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Wim Vranken . F . 4298 2 Milos Budesinsky . . . 4298 3 Jose Martins . C . 4298 4 Franky Fant . . . 4298 5 Kris Boulez . . . 4298 6 Helene Gras-Masse . . . 4298 7 Frans Borremans . AM . 4298 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4298 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 255 4298 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 . . 1999-03-10 1999-01-21 original author . 4298 stop_ save_ ############### # Citations # ############### save_primary_citation _Citation.Sf_category citations _Citation.Sf_framecode primary_citation _Citation.Entry_ID 4298 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96184885 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Vranken, W. F., Budesinsky, M., Martins, J. C., Fant, F., Boulez, K., Gras-Masse, H., and Borremans, F. A. M., "Conformational Features of a Synthetic Cyclic Peptide Corresponding to the Complete V3 Loop of the RF HIV-1 Strain in Water and Water/Trifluoroethanol Solutions," Eur. J. Biochem. 236, 100-108 (1996). ; _Citation.Title ; Conformational Features of a Synthetic Cyclic Peptide Corresponding to the Complete V3 Loop of the RF HIV-1 Strain in Water and Water/Trifluoroethanol Solutions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European Journal of Biochemistry' _Citation.Journal_volume 236 _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 100 _Citation.Page_last 108 _Citation.Year 1996 _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 Wim Vranken . F . 4298 1 2 Milos Budesinsky . . . 4298 1 3 Jose Martins . C . 4298 1 4 Franky Fant . . . 4298 1 5 Kris Boulez . . . 4298 1 6 Helene Gras-Masse . . . 4298 1 7 Frans Borremans . AM . 4298 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amphipathic helix' 4298 1 CD 4298 1 'human immunodeficiency virus type 1' 4298 1 NMR 4298 1 'RF V3 loop' 4298 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4298 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 'D S' Wishart D. S. . 4298 2 2 'C G' Bigam C. G. . 4298 2 3 J Yao J. . . 4298 2 4 F Abildgaard F. . . 4298 2 5 'H J' Dyson H. J. . 4298 2 6 E Oldfield E. . . 4298 2 7 'J L' Markley J. L. . 4298 2 8 'B D' Sykes B. D. . 4298 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_RF_HIV-1_gp120_envelope_protein _Assembly.Sf_category assembly _Assembly.Sf_framecode RF_HIV-1_gp120_envelope_protein _Assembly.Entry_ID 4298 _Assembly.ID 1 _Assembly.Name 'V3 loop peptide of RF HIV-1 gp120 envelope protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4298 1 stop_ 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 V3_loop 1 $V3_loop . . . native . . . . . 4298 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 1 1 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 4298 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 1 1 HG . . . . 4298 1 2 . 1 1 CYS 35 35 HG . . . . 4298 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'V3 loop' abbreviation 4298 1 'V3 loop peptide of RF HIV-1 gp120 envelope protein' system 4298 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'crucial in viral infection process of HIV-1' 4298 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_V3_loop _Entity.Sf_category entity _Entity.Sf_framecode V3_loop _Entity.Entry_ID 4298 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'V3 loop' _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 ; CTRPNNNTRKSITKGPGRVI YATGQIIGDIRKAHC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3880.4 _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 GB AAA45057 . "envelope polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 865 100.00 100.00 2.65e-15 . . . . 4298 1 2 no GB AAA45315 . "envelope protein, partial [Human immunodeficiency virus 1]" . . . . . 100.00 35 97.14 97.14 1.15e-14 . . . . 4298 1 3 no GB AAC21522 . "envelope glycoprotein [Human immunodeficiency virus 1]" . . . . . 100.00 202 97.14 97.14 1.71e-14 . . . . 4298 1 4 no GB AAQ82893 . "envelope glycoprotein, partial [Human immunodeficiency virus 1]" . . . . . 100.00 76 100.00 100.00 2.67e-16 . . . . 4298 1 5 no GB AGI37066 . "envelope glycoprotein, partial [Human immunodeficiency virus 1]" . . . . . 100.00 395 100.00 100.00 2.08e-14 . . . . 4298 1 6 no SP P04579 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 100.00 865 100.00 100.00 2.65e-15 . . . . 4298 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID RF variant 4298 1 'V3 loop' abbreviation 4298 1 'V3 loop' common 4298 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 . CYS . 4298 1 2 . THR . 4298 1 3 . ARG . 4298 1 4 . PRO . 4298 1 5 . ASN . 4298 1 6 . ASN . 4298 1 7 . ASN . 4298 1 8 . THR . 4298 1 9 . ARG . 4298 1 10 . LYS . 4298 1 11 . SER . 4298 1 12 . ILE . 4298 1 13 . THR . 4298 1 14 . LYS . 4298 1 15 . GLY . 4298 1 16 . PRO . 4298 1 17 . GLY . 4298 1 18 . ARG . 4298 1 19 . VAL . 4298 1 20 . ILE . 4298 1 21 . TYR . 4298 1 22 . ALA . 4298 1 23 . THR . 4298 1 24 . GLY . 4298 1 25 . GLN . 4298 1 26 . ILE . 4298 1 27 . ILE . 4298 1 28 . GLY . 4298 1 29 . ASP . 4298 1 30 . ILE . 4298 1 31 . ARG . 4298 1 32 . LYS . 4298 1 33 . ALA . 4298 1 34 . HIS . 4298 1 35 . CYS . 4298 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 . CYS 1 1 4298 1 . THR 2 2 4298 1 . ARG 3 3 4298 1 . PRO 4 4 4298 1 . ASN 5 5 4298 1 . ASN 6 6 4298 1 . ASN 7 7 4298 1 . THR 8 8 4298 1 . ARG 9 9 4298 1 . LYS 10 10 4298 1 . SER 11 11 4298 1 . ILE 12 12 4298 1 . THR 13 13 4298 1 . LYS 14 14 4298 1 . GLY 15 15 4298 1 . PRO 16 16 4298 1 . GLY 17 17 4298 1 . ARG 18 18 4298 1 . VAL 19 19 4298 1 . ILE 20 20 4298 1 . TYR 21 21 4298 1 . ALA 22 22 4298 1 . THR 23 23 4298 1 . GLY 24 24 4298 1 . GLN 25 25 4298 1 . ILE 26 26 4298 1 . ILE 27 27 4298 1 . GLY 28 28 4298 1 . ASP 29 29 4298 1 . ILE 30 30 4298 1 . ARG 31 31 4298 1 . LYS 32 32 4298 1 . ALA 33 33 4298 1 . HIS 34 34 4298 1 . CYS 35 35 4298 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 4298 _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 $V3_loop . 12721 . . 'Lentivirus Human immunodeficiency virus' 'Human Immunodefiency Virus' . . . . Lentivirus 'Human immunodeficiency virus' . 'RF HIV-1' . . . . . . . . . . . . . . ENV . . . . 4298 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 4298 _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 $V3_loop . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4298 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4298 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'V3 loop' . . . 1 $V3_loop . . 4.0 . . mM . . . . 4298 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4298 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 2.5 0.1 n/a 4298 1 temperature 275 0.2 K 4298 1 stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 4298 _Software.ID 1 _Software.Name UXNMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 4298 1 stop_ save_ save_PRONTO _Software.Sf_category software _Software.Sf_framecode PRONTO _Software.Entry_ID 4298 _Software.ID 2 _Software.Name PRONTO _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Analysis of spectra' 4298 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4298 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AM-500 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4298 _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 NMR_spectrometer_one Bruker AM-500 . 500 . . . 4298 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 4298 _Experiment_list.ID 1 _Experiment_list.Details ; magnitude COSY TOCSY NOESY CT-NOESY The TOCSY was recorded with MLEV-17 preceded by a trim pulse CT-NOESY spectra are Constant-Time NOESY spectra where the amplitude of the cross peaks is modulated by the coupling constant. ; 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 'magnitude COSY' . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4298 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4298 1 3 NOESY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4298 1 4 CT-NOESY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4298 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4298 _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 DSS 'methyl protons' . . . . ppm 0.00 . direct 1.0 . . . 2 $citation_one . . . . 4298 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_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4298 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4298 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 CYS H H 1 8.70 0.01 . 1 . . . . . . . . 4298 1 2 . 1 1 1 1 CYS HA H 1 4.76 0.01 . 1 . . . . . . . . 4298 1 3 . 1 1 1 1 CYS HB2 H 1 3.22 0.01 . 2 . . . . . . . . 4298 1 4 . 1 1 1 1 CYS HB3 H 1 2.92 0.01 . 2 . . . . . . . . 4298 1 5 . 1 1 2 2 THR H H 1 8.64 0.01 . 1 . . . . . . . . 4298 1 6 . 1 1 2 2 THR HA H 1 4.38 0.01 . 1 . . . . . . . . 4298 1 7 . 1 1 2 2 THR HB H 1 4.19 0.01 . 1 . . . . . . . . 4298 1 8 . 1 1 2 2 THR HG21 H 1 1.20 0.01 . 1 . . . . . . . . 4298 1 9 . 1 1 2 2 THR HG22 H 1 1.20 0.01 . 1 . . . . . . . . 4298 1 10 . 1 1 2 2 THR HG23 H 1 1.20 0.01 . 1 . . . . . . . . 4298 1 11 . 1 1 3 3 ARG H H 1 8.64 0.01 . 1 . . . . . . . . 4298 1 12 . 1 1 3 3 ARG HA H 1 4.64 0.01 . 1 . . . . . . . . 4298 1 13 . 1 1 3 3 ARG HB2 H 1 1.85 0.01 . 2 . . . . . . . . 4298 1 14 . 1 1 3 3 ARG HB3 H 1 1.75 0.01 . 2 . . . . . . . . 4298 1 15 . 1 1 3 3 ARG HG2 H 1 1.69 0.01 . 1 . . . . . . . . 4298 1 16 . 1 1 3 3 ARG HG3 H 1 1.69 0.01 . 1 . . . . . . . . 4298 1 17 . 1 1 3 3 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . 4298 1 18 . 1 1 3 3 ARG HD3 H 1 3.22 0.01 . 1 . . . . . . . . 4298 1 19 . 1 1 3 3 ARG HE H 1 7.30 0.01 . 1 . . . . . . . . 4298 1 20 . 1 1 4 4 PRO HA H 1 4.41 0.01 . 1 . . . . . . . . 4298 1 21 . 1 1 4 4 PRO HB2 H 1 2.29 0.01 . 2 . . . . . . . . 4298 1 22 . 1 1 4 4 PRO HB3 H 1 2.02 0.01 . 2 . . . . . . . . 4298 1 23 . 1 1 4 4 PRO HG2 H 1 1.90 0.01 . 1 . . . . . . . . 4298 1 24 . 1 1 4 4 PRO HG3 H 1 1.90 0.01 . 1 . . . . . . . . 4298 1 25 . 1 1 4 4 PRO HD2 H 1 3.84 0.01 . 2 . . . . . . . . 4298 1 26 . 1 1 4 4 PRO HD3 H 1 3.65 0.01 . 2 . . . . . . . . 4298 1 27 . 1 1 5 5 ASN H H 1 8.76 0.01 . 1 . . . . . . . . 4298 1 28 . 1 1 5 5 ASN HA H 1 4.68 0.01 . 1 . . . . . . . . 4298 1 29 . 1 1 5 5 ASN HB2 H 1 2.85 0.01 . 2 . . . . . . . . 4298 1 30 . 1 1 5 5 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . 4298 1 31 . 1 1 5 5 ASN HD21 H 1 7.80 0.01 . 2 . . . . . . . . 4298 1 32 . 1 1 5 5 ASN HD22 H 1 7.07 0.02 . 2 . . . . . . . . 4298 1 33 . 1 1 6 6 ASN H H 1 8.65 0.01 . 1 . . . . . . . . 4298 1 34 . 1 1 6 6 ASN HA H 1 4.72 0.01 . 1 . . . . . . . . 4298 1 35 . 1 1 6 6 ASN HB2 H 1 2.87 0.02 . 2 . . . . . . . . 4298 1 36 . 1 1 6 6 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . 4298 1 37 . 1 1 6 6 ASN HD21 H 1 7.79 0.01 . 2 . . . . . . . . 4298 1 38 . 1 1 6 6 ASN HD22 H 1 7.07 0.02 . 2 . . . . . . . . 4298 1 39 . 1 1 7 7 ASN H H 1 8.65 0.01 . 1 . . . . . . . . 4298 1 40 . 1 1 7 7 ASN HA H 1 4.77 0.01 . 1 . . . . . . . . 4298 1 41 . 1 1 7 7 ASN HB2 H 1 2.88 0.02 . 2 . . . . . . . . 4298 1 42 . 1 1 7 7 ASN HB3 H 1 2.81 0.02 . 2 . . . . . . . . 4298 1 43 . 1 1 7 7 ASN HD21 H 1 7.75 0.01 . 2 . . . . . . . . 4298 1 44 . 1 1 7 7 ASN HD22 H 1 7.07 0.01 . 2 . . . . . . . . 4298 1 45 . 1 1 8 8 THR H H 1 8.26 0.01 . 1 . . . . . . . . 4298 1 46 . 1 1 8 8 THR HA H 1 4.29 0.01 . 1 . . . . . . . . 4298 1 47 . 1 1 8 8 THR HB H 1 4.27 0.01 . 1 . . . . . . . . 4298 1 48 . 1 1 8 8 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 4298 1 49 . 1 1 8 8 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 4298 1 50 . 1 1 8 8 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 4298 1 51 . 1 1 9 9 ARG H H 1 8.47 0.01 . 1 . . . . . . . . 4298 1 52 . 1 1 9 9 ARG HA H 1 4.33 0.01 . 1 . . . . . . . . 4298 1 53 . 1 1 9 9 ARG HB2 H 1 1.85 0.01 . 2 . . . . . . . . 4298 1 54 . 1 1 9 9 ARG HB3 H 1 1.78 0.01 . 2 . . . . . . . . 4298 1 55 . 1 1 9 9 ARG HG2 H 1 1.66 0.01 . 2 . . . . . . . . 4298 1 56 . 1 1 9 9 ARG HG3 H 1 1.63 0.01 . 2 . . . . . . . . 4298 1 57 . 1 1 9 9 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . 4298 1 58 . 1 1 9 9 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . 4298 1 59 . 1 1 9 9 ARG HE H 1 7.26 0.01 . 1 . . . . . . . . 4298 1 60 . 1 1 10 10 LYS H H 1 8.52 0.01 . 1 . . . . . . . . 4298 1 61 . 1 1 10 10 LYS HA H 1 4.33 0.01 . 1 . . . . . . . . 4298 1 62 . 1 1 10 10 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . 4298 1 63 . 1 1 10 10 LYS HB3 H 1 1.77 0.01 . 2 . . . . . . . . 4298 1 64 . 1 1 10 10 LYS HG2 H 1 1.47 0.02 . 1 . . . . . . . . 4298 1 65 . 1 1 10 10 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 4298 1 66 . 1 1 10 10 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 4298 1 67 . 1 1 10 10 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 4298 1 68 . 1 1 10 10 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4298 1 69 . 1 1 10 10 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4298 1 70 . 1 1 10 10 LYS HZ1 H 1 7.65 0.01 . 1 . . . . . . . . 4298 1 71 . 1 1 10 10 LYS HZ2 H 1 7.65 0.01 . 1 . . . . . . . . 4298 1 72 . 1 1 10 10 LYS HZ3 H 1 7.65 0.01 . 1 . . . . . . . . 4298 1 73 . 1 1 11 11 SER H H 1 8.52 0.01 . 1 . . . . . . . . 4298 1 74 . 1 1 11 11 SER HA H 1 4.47 0.01 . 1 . . . . . . . . 4298 1 75 . 1 1 11 11 SER HB2 H 1 3.85 0.01 . 1 . . . . . . . . 4298 1 76 . 1 1 11 11 SER HB3 H 1 3.85 0.01 . 1 . . . . . . . . 4298 1 77 . 1 1 12 12 ILE H H 1 8.50 0.01 . 1 . . . . . . . . 4298 1 78 . 1 1 12 12 ILE HA H 1 4.30 0.01 . 1 . . . . . . . . 4298 1 79 . 1 1 12 12 ILE HB H 1 1.92 0.01 . 1 . . . . . . . . 4298 1 80 . 1 1 12 12 ILE HG12 H 1 1.48 0.01 . 2 . . . . . . . . 4298 1 81 . 1 1 12 12 ILE HG13 H 1 1.19 0.01 . 2 . . . . . . . . 4298 1 82 . 1 1 12 12 ILE HG21 H 1 0.92 0.01 . 1 . . . . . . . . 4298 1 83 . 1 1 12 12 ILE HG22 H 1 0.92 0.01 . 1 . . . . . . . . 4298 1 84 . 1 1 12 12 ILE HG23 H 1 0.92 0.01 . 1 . . . . . . . . 4298 1 85 . 1 1 12 12 ILE HD11 H 1 0.87 0.02 . 1 . . . . . . . . 4298 1 86 . 1 1 12 12 ILE HD12 H 1 0.87 0.02 . 1 . . . . . . . . 4298 1 87 . 1 1 12 12 ILE HD13 H 1 0.87 0.02 . 1 . . . . . . . . 4298 1 88 . 1 1 13 13 THR H H 1 8.42 0.01 . 1 . . . . . . . . 4298 1 89 . 1 1 13 13 THR HA H 1 4.35 0.01 . 1 . . . . . . . . 4298 1 90 . 1 1 13 13 THR HB H 1 4.17 0.01 . 1 . . . . . . . . 4298 1 91 . 1 1 13 13 THR HG21 H 1 1.20 0.01 . 1 . . . . . . . . 4298 1 92 . 1 1 13 13 THR HG22 H 1 1.20 0.01 . 1 . . . . . . . . 4298 1 93 . 1 1 13 13 THR HG23 H 1 1.20 0.01 . 1 . . . . . . . . 4298 1 94 . 1 1 14 14 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 4298 1 95 . 1 1 14 14 LYS HA H 1 4.40 0.01 . 1 . . . . . . . . 4298 1 96 . 1 1 14 14 LYS HB2 H 1 1.86 0.01 . 2 . . . . . . . . 4298 1 97 . 1 1 14 14 LYS HB3 H 1 1.77 0.01 . 2 . . . . . . . . 4298 1 98 . 1 1 14 14 LYS HG2 H 1 1.46 0.01 . 1 . . . . . . . . 4298 1 99 . 1 1 14 14 LYS HG3 H 1 1.46 0.01 . 1 . . . . . . . . 4298 1 100 . 1 1 14 14 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 4298 1 101 . 1 1 14 14 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 4298 1 102 . 1 1 14 14 LYS HE2 H 1 2.99 0.01 . 1 . . . . . . . . 4298 1 103 . 1 1 14 14 LYS HE3 H 1 2.99 0.01 . 1 . . . . . . . . 4298 1 104 . 1 1 14 14 LYS HZ1 H 1 7.62 0.01 . 1 . . . . . . . . 4298 1 105 . 1 1 14 14 LYS HZ2 H 1 7.62 0.01 . 1 . . . . . . . . 4298 1 106 . 1 1 14 14 LYS HZ3 H 1 7.62 0.01 . 1 . . . . . . . . 4298 1 107 . 1 1 15 15 GLY H H 1 8.50 0.01 . 1 . . . . . . . . 4298 1 108 . 1 1 15 15 GLY HA2 H 1 4.12 0.01 . 1 . . . . . . . . 4298 1 109 . 1 1 15 15 GLY HA3 H 1 4.12 0.01 . 1 . . . . . . . . 4298 1 110 . 1 1 16 16 PRO HA H 1 4.46 0.01 . 1 . . . . . . . . 4298 1 111 . 1 1 16 16 PRO HB2 H 1 2.29 0.01 . 2 . . . . . . . . 4298 1 112 . 1 1 16 16 PRO HB3 H 1 2.01 0.02 . 2 . . . . . . . . 4298 1 113 . 1 1 16 16 PRO HG2 H 1 2.04 0.02 . 1 . . . . . . . . 4298 1 114 . 1 1 16 16 PRO HG3 H 1 2.04 0.02 . 1 . . . . . . . . 4298 1 115 . 1 1 16 16 PRO HD2 H 1 3.66 0.01 . 2 . . . . . . . . 4298 1 116 . 1 1 16 16 PRO HD3 H 1 3.63 0.01 . 2 . . . . . . . . 4298 1 117 . 1 1 17 17 GLY H H 1 8.69 0.01 . 1 . . . . . . . . 4298 1 118 . 1 1 17 17 GLY HA2 H 1 3.93 0.02 . 1 . . . . . . . . 4298 1 119 . 1 1 17 17 GLY HA3 H 1 3.93 0.02 . 1 . . . . . . . . 4298 1 120 . 1 1 18 18 ARG H H 1 8.31 0.01 . 1 . . . . . . . . 4298 1 121 . 1 1 18 18 ARG HA H 1 4.33 0.01 . 1 . . . . . . . . 4298 1 122 . 1 1 18 18 ARG HB2 H 1 1.79 0.01 . 2 . . . . . . . . 4298 1 123 . 1 1 18 18 ARG HB3 H 1 1.74 0.01 . 2 . . . . . . . . 4298 1 124 . 1 1 18 18 ARG HG2 H 1 1.59 0.01 . 2 . . . . . . . . 4298 1 125 . 1 1 18 18 ARG HG3 H 1 1.56 0.01 . 2 . . . . . . . . 4298 1 126 . 1 1 18 18 ARG HD2 H 1 3.17 0.01 . 1 . . . . . . . . 4298 1 127 . 1 1 18 18 ARG HD3 H 1 3.17 0.01 . 1 . . . . . . . . 4298 1 128 . 1 1 18 18 ARG HE H 1 7.26 0.01 . 1 . . . . . . . . 4298 1 129 . 1 1 19 19 VAL H H 1 8.38 0.01 . 1 . . . . . . . . 4298 1 130 . 1 1 19 19 VAL HA H 1 4.00 0.01 . 1 . . . . . . . . 4298 1 131 . 1 1 19 19 VAL HB H 1 1.93 0.01 . 1 . . . . . . . . 4298 1 132 . 1 1 19 19 VAL HG11 H 1 0.90 0.01 . 2 . . . . . . . . 4298 1 133 . 1 1 19 19 VAL HG12 H 1 0.90 0.01 . 2 . . . . . . . . 4298 1 134 . 1 1 19 19 VAL HG13 H 1 0.90 0.01 . 2 . . . . . . . . 4298 1 135 . 1 1 19 19 VAL HG21 H 1 0.76 0.01 . 2 . . . . . . . . 4298 1 136 . 1 1 19 19 VAL HG22 H 1 0.76 0.01 . 2 . . . . . . . . 4298 1 137 . 1 1 19 19 VAL HG23 H 1 0.76 0.01 . 2 . . . . . . . . 4298 1 138 . 1 1 20 20 ILE H H 1 8.48 0.01 . 1 . . . . . . . . 4298 1 139 . 1 1 20 20 ILE HA H 1 4.34 0.01 . 1 . . . . . . . . 4298 1 140 . 1 1 20 20 ILE HB H 1 1.52 0.02 . 2 . . . . . . . . 4298 1 141 . 1 1 20 20 ILE HG12 H 1 1.54 0.02 . 2 . . . . . . . . 4298 1 142 . 1 1 20 20 ILE HG13 H 1 1.42 0.01 . 2 . . . . . . . . 4298 1 143 . 1 1 20 20 ILE HG21 H 1 0.90 0.01 . 1 . . . . . . . . 4298 1 144 . 1 1 20 20 ILE HG22 H 1 0.90 0.01 . 1 . . . . . . . . 4298 1 145 . 1 1 20 20 ILE HG23 H 1 0.90 0.01 . 1 . . . . . . . . 4298 1 146 . 1 1 20 20 ILE HD11 H 1 0.81 0.01 . 1 . . . . . . . . 4298 1 147 . 1 1 20 20 ILE HD12 H 1 0.81 0.01 . 1 . . . . . . . . 4298 1 148 . 1 1 20 20 ILE HD13 H 1 0.81 0.01 . 1 . . . . . . . . 4298 1 149 . 1 1 21 21 TYR H H 1 8.36 0.01 . 1 . . . . . . . . 4298 1 150 . 1 1 21 21 TYR HA H 1 4.59 0.01 . 1 . . . . . . . . 4298 1 151 . 1 1 21 21 TYR HB2 H 1 3.05 0.01 . 2 . . . . . . . . 4298 1 152 . 1 1 21 21 TYR HB3 H 1 2.89 0.01 . 2 . . . . . . . . 4298 1 153 . 1 1 21 21 TYR HD1 H 1 7.10 0.01 . 1 . . . . . . . . 4298 1 154 . 1 1 21 21 TYR HD2 H 1 7.10 0.01 . 1 . . . . . . . . 4298 1 155 . 1 1 21 21 TYR HE1 H 1 6.79 0.01 . 1 . . . . . . . . 4298 1 156 . 1 1 21 21 TYR HE2 H 1 6.79 0.01 . 1 . . . . . . . . 4298 1 157 . 1 1 22 22 ALA H H 1 8.50 0.01 . 1 . . . . . . . . 4298 1 158 . 1 1 22 22 ALA HA H 1 4.39 0.01 . 1 . . . . . . . . 4298 1 159 . 1 1 22 22 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . 4298 1 160 . 1 1 22 22 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . 4298 1 161 . 1 1 22 22 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . 4298 1 162 . 1 1 23 23 THR H H 1 8.34 0.01 . 1 . . . . . . . . 4298 1 163 . 1 1 23 23 THR HA H 1 4.30 0.01 . 1 . . . . . . . . 4298 1 164 . 1 1 23 23 THR HB H 1 4.26 0.01 . 1 . . . . . . . . 4298 1 165 . 1 1 23 23 THR HG21 H 1 1.25 0.01 . 1 . . . . . . . . 4298 1 166 . 1 1 23 23 THR HG22 H 1 1.25 0.01 . 1 . . . . . . . . 4298 1 167 . 1 1 23 23 THR HG23 H 1 1.25 0.01 . 1 . . . . . . . . 4298 1 168 . 1 1 24 24 GLY H H 1 8.64 0.01 . 1 . . . . . . . . 4298 1 169 . 1 1 24 24 GLY HA2 H 1 4.02 0.01 . 2 . . . . . . . . 4298 1 170 . 1 1 24 24 GLY HA3 H 1 3.93 0.01 . 2 . . . . . . . . 4298 1 171 . 1 1 25 25 GLN H H 1 8.32 0.01 . 1 . . . . . . . . 4298 1 172 . 1 1 25 25 GLN HA H 1 4.31 0.01 . 1 . . . . . . . . 4298 1 173 . 1 1 25 25 GLN HB2 H 1 2.06 0.01 . 2 . . . . . . . . 4298 1 174 . 1 1 25 25 GLN HB3 H 1 1.98 0.01 . 2 . . . . . . . . 4298 1 175 . 1 1 25 25 GLN HG2 H 1 2.31 0.01 . 1 . . . . . . . . 4298 1 176 . 1 1 25 25 GLN HG3 H 1 2.31 0.01 . 1 . . . . . . . . 4298 1 177 . 1 1 25 25 GLN HE21 H 1 7.71 0.01 . 2 . . . . . . . . 4298 1 178 . 1 1 25 25 GLN HE22 H 1 7.02 0.01 . 2 . . . . . . . . 4298 1 179 . 1 1 26 26 ILE H H 1 8.50 0.01 . 1 . . . . . . . . 4298 1 180 . 1 1 26 26 ILE HA H 1 4.15 0.01 . 1 . . . . . . . . 4298 1 181 . 1 1 26 26 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 4298 1 182 . 1 1 26 26 ILE HG12 H 1 1.49 0.02 . 2 . . . . . . . . 4298 1 183 . 1 1 26 26 ILE HG13 H 1 1.17 0.02 . 2 . . . . . . . . 4298 1 184 . 1 1 26 26 ILE HG21 H 1 0.86 0.01 . 1 . . . . . . . . 4298 1 185 . 1 1 26 26 ILE HG22 H 1 0.86 0.01 . 1 . . . . . . . . 4298 1 186 . 1 1 26 26 ILE HG23 H 1 0.86 0.01 . 1 . . . . . . . . 4298 1 187 . 1 1 26 26 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4298 1 188 . 1 1 26 26 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4298 1 189 . 1 1 26 26 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4298 1 190 . 1 1 27 27 ILE H H 1 8.53 0.01 . 1 . . . . . . . . 4298 1 191 . 1 1 27 27 ILE HA H 1 4.10 0.01 . 1 . . . . . . . . 4298 1 192 . 1 1 27 27 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 4298 1 193 . 1 1 27 27 ILE HG12 H 1 1.49 0.02 . 2 . . . . . . . . 4298 1 194 . 1 1 27 27 ILE HG13 H 1 1.18 0.02 . 2 . . . . . . . . 4298 1 195 . 1 1 27 27 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4298 1 196 . 1 1 27 27 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4298 1 197 . 1 1 27 27 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4298 1 198 . 1 1 27 27 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4298 1 199 . 1 1 27 27 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4298 1 200 . 1 1 27 27 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4298 1 201 . 1 1 28 28 GLY H H 1 8.66 0.01 . 1 . . . . . . . . 4298 1 202 . 1 1 28 28 GLY HA2 H 1 3.94 0.02 . 1 . . . . . . . . 4298 1 203 . 1 1 28 28 GLY HA3 H 1 3.94 0.02 . 1 . . . . . . . . 4298 1 204 . 1 1 29 29 ASP H H 1 8.42 0.01 . 1 . . . . . . . . 4298 1 205 . 1 1 29 29 ASP HA H 1 4.71 0.01 . 1 . . . . . . . . 4298 1 206 . 1 1 29 29 ASP HB2 H 1 2.90 0.01 . 2 . . . . . . . . 4298 1 207 . 1 1 29 29 ASP HB3 H 1 2.80 0.01 . 2 . . . . . . . . 4298 1 208 . 1 1 30 30 ILE H H 1 8.32 0.01 . 1 . . . . . . . . 4298 1 209 . 1 1 30 30 ILE HA H 1 4.14 0.01 . 1 . . . . . . . . 4298 1 210 . 1 1 30 30 ILE HB H 1 1.91 0.01 . 1 . . . . . . . . 4298 1 211 . 1 1 30 30 ILE HG12 H 1 1.48 0.01 . 2 . . . . . . . . 4298 1 212 . 1 1 30 30 ILE HG13 H 1 1.20 0.01 . 2 . . . . . . . . 4298 1 213 . 1 1 30 30 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4298 1 214 . 1 1 30 30 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4298 1 215 . 1 1 30 30 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4298 1 216 . 1 1 30 30 ILE HD11 H 1 0.86 0.01 . 1 . . . . . . . . 4298 1 217 . 1 1 30 30 ILE HD12 H 1 0.86 0.01 . 1 . . . . . . . . 4298 1 218 . 1 1 30 30 ILE HD13 H 1 0.86 0.01 . 1 . . . . . . . . 4298 1 219 . 1 1 31 31 ARG H H 1 8.55 0.01 . 1 . . . . . . . . 4298 1 220 . 1 1 31 31 ARG HA H 1 4.33 0.01 . 1 . . . . . . . . 4298 1 221 . 1 1 31 31 ARG HB2 H 1 1.84 0.01 . 2 . . . . . . . . 4298 1 222 . 1 1 31 31 ARG HB3 H 1 1.77 0.01 . 2 . . . . . . . . 4298 1 223 . 1 1 31 31 ARG HG2 H 1 1.66 0.01 . 2 . . . . . . . . 4298 1 224 . 1 1 31 31 ARG HG3 H 1 1.62 0.01 . 2 . . . . . . . . 4298 1 225 . 1 1 31 31 ARG HD2 H 1 3.20 0.01 . 1 . . . . . . . . 4298 1 226 . 1 1 31 31 ARG HD3 H 1 3.20 0.01 . 1 . . . . . . . . 4298 1 227 . 1 1 31 31 ARG HE H 1 7.32 0.01 . 1 . . . . . . . . 4298 1 228 . 1 1 32 32 LYS H H 1 8.43 0.01 . 1 . . . . . . . . 4298 1 229 . 1 1 32 32 LYS HA H 1 4.28 0.02 . 1 . . . . . . . . 4298 1 230 . 1 1 32 32 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . 4298 1 231 . 1 1 32 32 LYS HB3 H 1 1.74 0.01 . 2 . . . . . . . . 4298 1 232 . 1 1 32 32 LYS HG2 H 1 1.46 0.01 . 1 . . . . . . . . 4298 1 233 . 1 1 32 32 LYS HG3 H 1 1.46 0.01 . 1 . . . . . . . . 4298 1 234 . 1 1 32 32 LYS HD2 H 1 1.69 0.01 . 1 . . . . . . . . 4298 1 235 . 1 1 32 32 LYS HD3 H 1 1.69 0.01 . 1 . . . . . . . . 4298 1 236 . 1 1 32 32 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4298 1 237 . 1 1 32 32 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4298 1 238 . 1 1 32 32 LYS HZ1 H 1 7.65 0.01 . 1 . . . . . . . . 4298 1 239 . 1 1 32 32 LYS HZ2 H 1 7.65 0.01 . 1 . . . . . . . . 4298 1 240 . 1 1 32 32 LYS HZ3 H 1 7.65 0.01 . 1 . . . . . . . . 4298 1 241 . 1 1 33 33 ALA H H 1 8.48 0.01 . 1 . . . . . . . . 4298 1 242 . 1 1 33 33 ALA HA H 1 4.26 0.01 . 1 . . . . . . . . 4298 1 243 . 1 1 33 33 ALA HB1 H 1 1.36 0.01 . 1 . . . . . . . . 4298 1 244 . 1 1 33 33 ALA HB2 H 1 1.36 0.01 . 1 . . . . . . . . 4298 1 245 . 1 1 33 33 ALA HB3 H 1 1.36 0.01 . 1 . . . . . . . . 4298 1 246 . 1 1 34 34 HIS H H 1 8.58 0.01 . 1 . . . . . . . . 4298 1 247 . 1 1 34 34 HIS HA H 1 4.71 0.01 . 1 . . . . . . . . 4298 1 248 . 1 1 34 34 HIS HB2 H 1 3.27 0.01 . 1 . . . . . . . . 4298 1 249 . 1 1 34 34 HIS HB3 H 1 3.27 0.01 . 1 . . . . . . . . 4298 1 250 . 1 1 34 34 HIS HD2 H 1 7.34 0.01 . 1 . . . . . . . . 4298 1 251 . 1 1 34 34 HIS HE1 H 1 8.36 0.01 . 1 . . . . . . . . 4298 1 252 . 1 1 35 35 CYS H H 1 8.62 0.01 . 1 . . . . . . . . 4298 1 253 . 1 1 35 35 CYS HA H 1 4.59 0.01 . 1 . . . . . . . . 4298 1 254 . 1 1 35 35 CYS HB2 H 1 3.32 0.01 . 2 . . . . . . . . 4298 1 255 . 1 1 35 35 CYS HB3 H 1 3.00 0.01 . 2 . . . . . . . . 4298 1 stop_ save_