data_4322 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4322 _Entry.Title ; 1H Chemical Shift Assignment for the Complete Consensus V3 Loop Peptide of the Envelope Protein gp120 of HIV-1 in 20% Trifluoroethanol/Water. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-03-19 _Entry.Accession_date 1999-03-19 _Entry.Last_release_date 1999-03-19 _Entry.Original_release_date 1999-03-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Wim Vranken . F. . . 4322 2 Milos Budesinsky . . . . 4322 3 Franky Fant . . . . 4322 4 Kris Boulez . . . . 4322 5 Frans Borremans . A.M. . . 4322 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4322 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 480 4322 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 . . 2007-03-26 . original BMRB . 4322 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4298 'V3 loop peptide of RF HIV-1 gp120 envelope protein' 4322 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4322 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96049568 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Vranken, W. F., Budesinsky, M., Fant, F., Boulez, K., and Borremans, F. A. M., "The Complete Consensus V3 Loop Peptide of the Envelope Protein gp120 of HIV-1 Shows Pronounced Helical Character in Solution," FEBS Lett. 374, 117-121 (1995). ; _Citation.Title ; The Complete Consensus V3 Loop Peptide of the Envelope Protein gp120 of HIV-1 Shows Pronounced Helical Character in Solution. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS Letters' _Citation.Journal_volume 374 _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 117 _Citation.Page_last 121 _Citation.Year 1995 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wim Vranken . F. . . 4322 1 2 Milos Budesinsky . . . . 4322 1 3 Franky Fant . . . . 4322 1 4 Kris Boulez . . . . 4322 1 5 Frans Borremans . A.M. . . 4322 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Consenus sequence V3 loop' 4322 1 'amphipathic helix' 4322 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Consensus_V3_loop _Assembly.Sf_category assembly _Assembly.Sf_framecode Consensus_V3_loop _Assembly.Entry_ID 4322 _Assembly.ID 1 _Assembly.Name 'consensus V3 loop peptide' _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 4322 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 'Consensus V3 loop' 1 $V3_loop . . . native . . . . . 4322 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_asym_ID_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_asym_ID_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 . . . . . . . . . . . . 4322 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1ce4 . 'V3 Loop Of Hiv-1 Envelope Protein' . . . . 4322 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Consensus V3 loop' abbreviation 4322 1 'consensus V3 loop peptide' system 4322 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' 4322 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_V3_loop _Entity.Sf_category entity _Entity.Sf_framecode V3_loop _Entity.Entry_ID 4322 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'consensus 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 ; CTRPNNNTRKSIHIGPGRAF YTTGEIIGDIRQAHC ; _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 3895.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 DBJ BAA21202 . 'envelope glycoprotein [Human immunodeficiency virus 1]' . . . . . 100.00 229 100.00 100.00 2.98e-13 . . . . 4322 1 2 no DBJ BAF35886 . 'envelope glycoprotein gp120 [Human immunodeficiency virus 1]' . . . . . 100.00 76 100.00 100.00 3.83e-13 . . . . 4322 1 3 no EMBL CAA08295 . 'envelope protein [Human immunodeficiency virus 1]' . . . . . 100.00 109 100.00 100.00 1.97e-13 . . . . 4322 1 4 no EMBL CAA08296 . 'envelope protein [Human immunodeficiency virus 1]' . . . . . 100.00 109 100.00 100.00 1.85e-13 . . . . 4322 1 5 no EMBL CAA12785 . 'gp120 [Human immunodeficiency virus 1]' . . . . . 100.00 85 100.00 100.00 1.93e-13 . . . . 4322 1 6 no EMBL CAA12814 . 'gp120 [Human immunodeficiency virus 1]' . . . . . 100.00 84 100.00 100.00 2.59e-13 . . . . 4322 1 7 no EMBL CAA82418 . 'envelope protein [Human immunodeficiency virus 1]' . . . . . 100.00 92 100.00 100.00 1.87e-13 . . . . 4322 1 8 no GenBank AAA19836 . 'envelope glycoprotein' . . . . . 100.00 92 100.00 100.00 2.29e-13 . . . . 4322 1 9 no GenBank AAA19841 . 'envelope glycoprotein' . . . . . 100.00 92 100.00 100.00 2.27e-13 . . . . 4322 1 10 no GenBank AAA19848 . 'envelope glycoprotein' . . . . . 100.00 93 100.00 100.00 1.90e-13 . . . . 4322 1 11 no GenBank AAA44191 . env . . . . . 100.00 855 100.00 100.00 6.64e-15 . . . . 4322 1 12 no GenBank AAA44789 . 'envelope glycoprotein' . . . . . 100.00 213 100.00 100.00 4.06e-13 . . . . 4322 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Consensus variant 4322 1 'V3 loop' abbreviation 4322 1 'consensus V3 loop' common 4322 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 . 4322 1 2 . THR . 4322 1 3 . ARG . 4322 1 4 . PRO . 4322 1 5 . ASN . 4322 1 6 . ASN . 4322 1 7 . ASN . 4322 1 8 . THR . 4322 1 9 . ARG . 4322 1 10 . LYS . 4322 1 11 . SER . 4322 1 12 . ILE . 4322 1 13 . HIS . 4322 1 14 . ILE . 4322 1 15 . GLY . 4322 1 16 . PRO . 4322 1 17 . GLY . 4322 1 18 . ARG . 4322 1 19 . ALA . 4322 1 20 . PHE . 4322 1 21 . TYR . 4322 1 22 . THR . 4322 1 23 . THR . 4322 1 24 . GLY . 4322 1 25 . GLU . 4322 1 26 . ILE . 4322 1 27 . ILE . 4322 1 28 . GLY . 4322 1 29 . ASP . 4322 1 30 . ILE . 4322 1 31 . ARG . 4322 1 32 . GLN . 4322 1 33 . ALA . 4322 1 34 . HIS . 4322 1 35 . CYS . 4322 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 4322 1 . THR 2 2 4322 1 . ARG 3 3 4322 1 . PRO 4 4 4322 1 . ASN 5 5 4322 1 . ASN 6 6 4322 1 . ASN 7 7 4322 1 . THR 8 8 4322 1 . ARG 9 9 4322 1 . LYS 10 10 4322 1 . SER 11 11 4322 1 . ILE 12 12 4322 1 . HIS 13 13 4322 1 . ILE 14 14 4322 1 . GLY 15 15 4322 1 . PRO 16 16 4322 1 . GLY 17 17 4322 1 . ARG 18 18 4322 1 . ALA 19 19 4322 1 . PHE 20 20 4322 1 . TYR 21 21 4322 1 . THR 22 22 4322 1 . THR 23 23 4322 1 . GLY 24 24 4322 1 . GLU 25 25 4322 1 . ILE 26 26 4322 1 . ILE 27 27 4322 1 . GLY 28 28 4322 1 . ASP 29 29 4322 1 . ILE 30 30 4322 1 . ARG 31 31 4322 1 . GLN 32 32 4322 1 . ALA 33 33 4322 1 . HIS 34 34 4322 1 . CYS 35 35 4322 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 4322 _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 $V3_loop . 11676 . . 'Lentivirus Human immunodeficiency virus type 1' HIV-1 . . . . Lentivirus 'Human immunodeficiency virus type 1' . consensus . . . . . . . . . ENV . 4322 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 4322 _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 $V3_loop . vendor . . . . . . . . . . . . . . . ; Synthesized at Neosystem Laboratoire (Strasbourg, France) ; 4322 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_water_sample _Sample.Sf_category sample _Sample.Sf_framecode water_sample _Sample.Entry_ID 4322 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Solvent water' _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 'consensus V3 loop' . . . 1 $V3_loop . . 4.0 . . mM . . . . 4322 1 2 H2O . . . . . . . 90 . . % . . . . 4322 1 3 D2O . . . . . . . 10 . . % . . . . 4322 1 stop_ save_ save_20%_TFE_sample _Sample.Sf_category sample _Sample.Sf_framecode 20%_TFE_sample _Sample.Entry_ID 4322 _Sample.ID 2 _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 'consensus V3 loop' . . . 1 $V3_loop . . 3.4 . . mM . . . . 4322 2 2 TFE . . . . . . . 20 . . % . . . . 4322 2 3 H2O . . . . . . . 70 . . % . . . . 4322 2 4 D2O . . . . . . . 10 . . % . . . . 4322 2 stop_ save_ ####################### # Sample conditions # ####################### save_lowT _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode lowT _Sample_condition_list.Entry_ID 4322 _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 na 4322 1 temperature 275 0.1 K 4322 1 stop_ save_ save_highT _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode highT _Sample_condition_list.Entry_ID 4322 _Sample_condition_list.ID 2 _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 na 4322 2 temperature 290 0.1 K 4322 2 stop_ save_ ############################ # Computer software used # ############################ save_PRONTO _Software.Sf_category software _Software.Sf_framecode PRONTO _Software.Entry_ID 4322 _Software.ID 1 _Software.Type . _Software.Name PRONTO _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Analysis of spectra' 4322 1 stop_ save_ save_UXNMR _Software.Sf_category software _Software.Sf_framecode UXNMR _Software.Entry_ID 4322 _Software.ID 2 _Software.Type . _Software.Name UXNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Processing of spectra' 4322 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4322 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 4322 _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 Bruker AMX . 500 . . . 4322 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 4322 _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 '1H magnitude COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4322 1 2 '1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4322 1 3 '1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4322 1 4 '1H ROESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4322 1 5 '1H CT-NOE spectra' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4322 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4322 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4322 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_shifts_water _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_water _Assigned_chem_shift_list.Entry_ID 4322 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $lowT _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H magnitude COSY' 1 $water_sample . 4322 1 2 '1H TOCSY' 1 $water_sample . 4322 1 3 '1H NOESY' 1 $water_sample . 4322 1 4 '1H ROESY' 1 $water_sample . 4322 1 5 '1H CT-NOE spectra' 1 $water_sample . 4322 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.Ambiguity_set_ID _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 HA H 1 4.48 0.01 . 1 . . . . . . . . . 4322 1 2 . 1 1 1 1 CYS HB2 H 1 3.37 0.01 . 2 . . . . . . . . . 4322 1 3 . 1 1 1 1 CYS HB3 H 1 3.14 0.01 . 2 . . . . . . . . . 4322 1 4 . 1 1 2 2 THR H H 1 9.11 0.01 . 1 . . . . . . . . . 4322 1 5 . 1 1 2 2 THR HA H 1 4.44 0.01 . 1 . . . . . . . . . 4322 1 6 . 1 1 2 2 THR HB H 1 4.13 0.01 . 1 . . . . . . . . . 4322 1 7 . 1 1 2 2 THR HG21 H 1 1.23 0.01 . 1 . . . . . . . . . 4322 1 8 . 1 1 2 2 THR HG22 H 1 1.23 0.01 . 1 . . . . . . . . . 4322 1 9 . 1 1 2 2 THR HG23 H 1 1.23 0.01 . 1 . . . . . . . . . 4322 1 10 . 1 1 3 3 ARG H H 1 8.79 0.01 . 1 . . . . . . . . . 4322 1 11 . 1 1 3 3 ARG HA H 1 4.63 0.01 . 1 . . . . . . . . . 4322 1 12 . 1 1 3 3 ARG HB2 H 1 1.86 0.01 . 2 . . . . . . . . . 4322 1 13 . 1 1 3 3 ARG HB3 H 1 1.76 0.01 . 2 . . . . . . . . . 4322 1 14 . 1 1 3 3 ARG HG2 H 1 1.70 0.01 . 1 . . . . . . . . . 4322 1 15 . 1 1 3 3 ARG HG3 H 1 1.70 0.01 . 1 . . . . . . . . . 4322 1 16 . 1 1 3 3 ARG HD2 H 1 3.21 0.01 . 1 . . . . . . . . . 4322 1 17 . 1 1 3 3 ARG HD3 H 1 3.21 0.01 . 1 . . . . . . . . . 4322 1 18 . 1 1 3 3 ARG HE H 1 7.31 0.01 . 1 . . . . . . . . . 4322 1 19 . 1 1 4 4 PRO HA H 1 4.41 0.01 . 1 . . . . . . . . . 4322 1 20 . 1 1 4 4 PRO HB2 H 1 2.29 0.01 . 2 . . . . . . . . . 4322 1 21 . 1 1 4 4 PRO HB3 H 1 1.91 0.01 . 2 . . . . . . . . . 4322 1 22 . 1 1 4 4 PRO HG2 H 1 2.02 0.01 . 1 . . . . . . . . . 4322 1 23 . 1 1 4 4 PRO HG3 H 1 2.02 0.01 . 1 . . . . . . . . . 4322 1 24 . 1 1 4 4 PRO HD2 H 1 3.84 0.01 . 2 . . . . . . . . . 4322 1 25 . 1 1 4 4 PRO HD3 H 1 3.65 0.01 . 2 . . . . . . . . . 4322 1 26 . 1 1 5 5 ASN H H 1 8.75 0.01 . 1 . . . . . . . . . 4322 1 27 . 1 1 5 5 ASN HA H 1 4.68 0.01 . 1 . . . . . . . . . 4322 1 28 . 1 1 5 5 ASN HB2 H 1 2.85 0.01 . 2 . . . . . . . . . 4322 1 29 . 1 1 5 5 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . . 4322 1 30 . 1 1 5 5 ASN HD21 H 1 7.79 0.01 . 2 . . . . . . . . . 4322 1 31 . 1 1 5 5 ASN HD22 H 1 7.08 0.01 . 2 . . . . . . . . . 4322 1 32 . 1 1 6 6 ASN H H 1 8.67 0.01 . 1 . . . . . . . . . 4322 1 33 . 1 1 6 6 ASN HA H 1 4.73 0.01 . 1 . . . . . . . . . 4322 1 34 . 1 1 6 6 ASN HB2 H 1 2.87 0.01 . 2 . . . . . . . . . 4322 1 35 . 1 1 6 6 ASN HB3 H 1 2.79 0.01 . 2 . . . . . . . . . 4322 1 36 . 1 1 6 6 ASN HD21 H 1 7.79 0.01 . 2 . . . . . . . . . 4322 1 37 . 1 1 6 6 ASN HD22 H 1 7.07 0.02 . 2 . . . . . . . . . 4322 1 38 . 1 1 7 7 ASN H H 1 8.65 0.01 . 1 . . . . . . . . . 4322 1 39 . 1 1 7 7 ASN HA H 1 4.77 0.01 . 1 . . . . . . . . . 4322 1 40 . 1 1 7 7 ASN HB2 H 1 2.89 0.01 . 2 . . . . . . . . . 4322 1 41 . 1 1 7 7 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . . 4322 1 42 . 1 1 7 7 ASN HD21 H 1 7.75 0.01 . 2 . . . . . . . . . 4322 1 43 . 1 1 7 7 ASN HD22 H 1 7.06 0.01 . 2 . . . . . . . . . 4322 1 44 . 1 1 8 8 THR H H 1 8.26 0.01 . 1 . . . . . . . . . 4322 1 45 . 1 1 8 8 THR HA H 1 4.31 0.01 . 1 . . . . . . . . . 4322 1 46 . 1 1 8 8 THR HB H 1 4.28 0.01 . 1 . . . . . . . . . 4322 1 47 . 1 1 8 8 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . . 4322 1 48 . 1 1 8 8 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . . 4322 1 49 . 1 1 8 8 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . . 4322 1 50 . 1 1 9 9 ARG H H 1 8.47 0.01 . 1 . . . . . . . . . 4322 1 51 . 1 1 9 9 ARG HA H 1 4.33 0.01 . 1 . . . . . . . . . 4322 1 52 . 1 1 9 9 ARG HB2 H 1 1.86 0.01 . 2 . . . . . . . . . 4322 1 53 . 1 1 9 9 ARG HB3 H 1 1.79 0.01 . 2 . . . . . . . . . 4322 1 54 . 1 1 9 9 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . . 4322 1 55 . 1 1 9 9 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . . 4322 1 56 . 1 1 9 9 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . . 4322 1 57 . 1 1 9 9 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . . 4322 1 58 . 1 1 9 9 ARG HE H 1 7.26 0.01 . 1 . . . . . . . . . 4322 1 59 . 1 1 10 10 LYS H H 1 8.50 0.01 . 1 . . . . . . . . . 4322 1 60 . 1 1 10 10 LYS HA H 1 4.34 0.01 . 1 . . . . . . . . . 4322 1 61 . 1 1 10 10 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . . 4322 1 62 . 1 1 10 10 LYS HB3 H 1 1.76 0.01 . 2 . . . . . . . . . 4322 1 63 . 1 1 10 10 LYS HG2 H 1 1.47 0.01 . 2 . . . . . . . . . 4322 1 64 . 1 1 10 10 LYS HG3 H 1 1.42 0.01 . 2 . . . . . . . . . 4322 1 65 . 1 1 10 10 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . . 4322 1 66 . 1 1 10 10 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . . 4322 1 67 . 1 1 10 10 LYS HE2 H 1 2.99 0.01 . 1 . . . . . . . . . 4322 1 68 . 1 1 10 10 LYS HE3 H 1 2.99 0.01 . 1 . . . . . . . . . 4322 1 69 . 1 1 10 10 LYS HZ1 H 1 7.64 0.01 . 1 . . . . . . . . . 4322 1 70 . 1 1 10 10 LYS HZ2 H 1 7.64 0.01 . 1 . . . . . . . . . 4322 1 71 . 1 1 10 10 LYS HZ3 H 1 7.64 0.01 . 1 . . . . . . . . . 4322 1 72 . 1 1 11 11 SER H H 1 8.47 0.01 . 1 . . . . . . . . . 4322 1 73 . 1 1 11 11 SER HA H 1 4.47 0.01 . 1 . . . . . . . . . 4322 1 74 . 1 1 11 11 SER HB2 H 1 3.83 0.01 . 1 . . . . . . . . . 4322 1 75 . 1 1 11 11 SER HB3 H 1 3.83 0.01 . 1 . . . . . . . . . 4322 1 76 . 1 1 12 12 ILE H H 1 8.33 0.01 . 1 . . . . . . . . . 4322 1 77 . 1 1 12 12 ILE HA H 1 4.19 0.01 . 1 . . . . . . . . . 4322 1 78 . 1 1 12 12 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . . 4322 1 79 . 1 1 12 12 ILE HG12 H 1 1.34 0.01 . 2 . . . . . . . . . 4322 1 80 . 1 1 12 12 ILE HG13 H 1 1.13 0.01 . 2 . . . . . . . . . 4322 1 81 . 1 1 12 12 ILE HG21 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 1 82 . 1 1 12 12 ILE HG22 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 1 83 . 1 1 12 12 ILE HG23 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 1 84 . 1 1 12 12 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 85 . 1 1 12 12 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 86 . 1 1 12 12 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 87 . 1 1 13 13 HIS H H 1 8.77 0.01 . 1 . . . . . . . . . 4322 1 88 . 1 1 13 13 HIS HA H 1 4.73 0.01 . 1 . . . . . . . . . 4322 1 89 . 1 1 13 13 HIS HB2 H 1 3.18 0.01 . 2 . . . . . . . . . 4322 1 90 . 1 1 13 13 HIS HB3 H 1 3.10 0.01 . 2 . . . . . . . . . 4322 1 91 . 1 1 13 13 HIS HD2 H 1 7.23 0.01 . 1 . . . . . . . . . 4322 1 92 . 1 1 13 13 HIS HE1 H 1 8.57 0.01 . 1 . . . . . . . . . 4322 1 93 . 1 1 14 14 ILE H H 1 8.44 0.01 . 1 . . . . . . . . . 4322 1 94 . 1 1 14 14 ILE HA H 1 4.23 0.01 . 1 . . . . . . . . . 4322 1 95 . 1 1 14 14 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . . 4322 1 96 . 1 1 14 14 ILE HG12 H 1 1.45 0.01 . 2 . . . . . . . . . 4322 1 97 . 1 1 14 14 ILE HG13 H 1 1.14 0.01 . 2 . . . . . . . . . 4322 1 98 . 1 1 14 14 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 99 . 1 1 14 14 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 100 . 1 1 14 14 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 101 . 1 1 14 14 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 102 . 1 1 14 14 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 103 . 1 1 14 14 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 104 . 1 1 15 15 GLY H H 1 8.54 0.01 . 1 . . . . . . . . . 4322 1 105 . 1 1 15 15 GLY HA2 H 1 4.12 0.01 . 1 . . . . . . . . . 4322 1 106 . 1 1 15 15 GLY HA3 H 1 4.12 0.01 . 1 . . . . . . . . . 4322 1 107 . 1 1 16 16 PRO HA H 1 4.47 0.01 . 1 . . . . . . . . . 4322 1 108 . 1 1 16 16 PRO HB2 H 1 2.28 0.01 . 2 . . . . . . . . . 4322 1 109 . 1 1 16 16 PRO HB3 H 1 1.99 0.02 . 2 . . . . . . . . . 4322 1 110 . 1 1 16 16 PRO HG2 H 1 2.03 0.01 . 1 . . . . . . . . . 4322 1 111 . 1 1 16 16 PRO HG3 H 1 2.03 0.01 . 1 . . . . . . . . . 4322 1 112 . 1 1 16 16 PRO HD2 H 1 3.67 0.01 . 2 . . . . . . . . . 4322 1 113 . 1 1 16 16 PRO HD3 H 1 3.64 0.01 . 2 . . . . . . . . . 4322 1 114 . 1 1 17 17 GLY H H 1 8.72 0.01 . 1 . . . . . . . . . 4322 1 115 . 1 1 17 17 GLY HA2 H 1 3.97 0.01 . 1 . . . . . . . . . 4322 1 116 . 1 1 17 17 GLY HA3 H 1 3.97 0.01 . 1 . . . . . . . . . 4322 1 117 . 1 1 18 18 ARG H H 1 8.30 0.01 . 1 . . . . . . . . . 4322 1 118 . 1 1 18 18 ARG HA H 1 4.26 0.01 . 1 . . . . . . . . . 4322 1 119 . 1 1 18 18 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . . 4322 1 120 . 1 1 18 18 ARG HB3 H 1 1.70 0.01 . 2 . . . . . . . . . 4322 1 121 . 1 1 18 18 ARG HG2 H 1 1.57 0.01 . 1 . . . . . . . . . 4322 1 122 . 1 1 18 18 ARG HG3 H 1 1.57 0.01 . 1 . . . . . . . . . 4322 1 123 . 1 1 18 18 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . . 4322 1 124 . 1 1 18 18 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . . 4322 1 125 . 1 1 18 18 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . . 4322 1 126 . 1 1 19 19 ALA H H 1 8.43 0.01 . 1 . . . . . . . . . 4322 1 127 . 1 1 19 19 ALA HA H 1 4.24 0.01 . 1 . . . . . . . . . 4322 1 128 . 1 1 19 19 ALA HB1 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 129 . 1 1 19 19 ALA HB2 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 130 . 1 1 19 19 ALA HB3 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 131 . 1 1 20 20 PHE H H 1 8.26 0.01 . 1 . . . . . . . . . 4322 1 132 . 1 1 20 20 PHE HA H 1 4.56 0.01 . 1 . . . . . . . . . 4322 1 133 . 1 1 20 20 PHE HB2 H 1 2.99 0.01 . 1 . . . . . . . . . 4322 1 134 . 1 1 20 20 PHE HB3 H 1 2.99 0.01 . 1 . . . . . . . . . 4322 1 135 . 1 1 20 20 PHE HD1 H 1 7.29 0.01 . 1 . . . . . . . . . 4322 1 136 . 1 1 20 20 PHE HD2 H 1 7.29 0.01 . 1 . . . . . . . . . 4322 1 137 . 1 1 20 20 PHE HE1 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 1 138 . 1 1 20 20 PHE HE2 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 1 139 . 1 1 20 20 PHE HZ H 1 7.29 0.01 . 1 . . . . . . . . . 4322 1 140 . 1 1 21 21 TYR H H 1 8.26 0.01 . 1 . . . . . . . . . 4322 1 141 . 1 1 21 21 TYR HA H 1 4.68 0.01 . 1 . . . . . . . . . 4322 1 142 . 1 1 21 21 TYR HB2 H 1 3.03 0.01 . 2 . . . . . . . . . 4322 1 143 . 1 1 21 21 TYR HB3 H 1 2.89 0.01 . 2 . . . . . . . . . 4322 1 144 . 1 1 21 21 TYR HD1 H 1 7.08 0.01 . 1 . . . . . . . . . 4322 1 145 . 1 1 21 21 TYR HD2 H 1 7.08 0.01 . 1 . . . . . . . . . 4322 1 146 . 1 1 21 21 TYR HE1 H 1 6.78 0.01 . 1 . . . . . . . . . 4322 1 147 . 1 1 21 21 TYR HE2 H 1 6.78 0.01 . 1 . . . . . . . . . 4322 1 148 . 1 1 22 22 THR H H 1 8.20 0.01 . 1 . . . . . . . . . 4322 1 149 . 1 1 22 22 THR HA H 1 4.43 0.01 . 1 . . . . . . . . . 4322 1 150 . 1 1 22 22 THR HB H 1 4.25 0.01 . 1 . . . . . . . . . 4322 1 151 . 1 1 22 22 THR HG21 H 1 1.21 0.01 . 1 . . . . . . . . . 4322 1 152 . 1 1 22 22 THR HG22 H 1 1.21 0.01 . 1 . . . . . . . . . 4322 1 153 . 1 1 22 22 THR HG23 H 1 1.21 0.01 . 1 . . . . . . . . . 4322 1 154 . 1 1 23 23 THR H H 1 8.35 0.01 . 1 . . . . . . . . . 4322 1 155 . 1 1 23 23 THR HA H 1 4.29 0.01 . 1 . . . . . . . . . 4322 1 156 . 1 1 23 23 THR HB H 1 4.24 0.01 . 1 . . . . . . . . . 4322 1 157 . 1 1 23 23 THR HG21 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 158 . 1 1 23 23 THR HG22 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 159 . 1 1 23 23 THR HG23 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 160 . 1 1 24 24 GLY H H 1 8.64 0.01 . 1 . . . . . . . . . 4322 1 161 . 1 1 24 24 GLY HA2 H 1 4.01 0.01 . 2 . . . . . . . . . 4322 1 162 . 1 1 24 24 GLY HA3 H 1 3.92 0.01 . 2 . . . . . . . . . 4322 1 163 . 1 1 25 25 GLU H H 1 8.23 0.01 . 1 . . . . . . . . . 4322 1 164 . 1 1 25 25 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . . 4322 1 165 . 1 1 25 25 GLU HB2 H 1 2.03 0.01 . 1 . . . . . . . . . 4322 1 166 . 1 1 25 25 GLU HB3 H 1 2.03 0.01 . 1 . . . . . . . . . 4322 1 167 . 1 1 25 25 GLU HG2 H 1 2.43 0.01 . 1 . . . . . . . . . 4322 1 168 . 1 1 25 25 GLU HG3 H 1 2.43 0.01 . 1 . . . . . . . . . 4322 1 169 . 1 1 26 26 ILE H H 1 8.47 0.01 . 1 . . . . . . . . . 4322 1 170 . 1 1 26 26 ILE HA H 1 4.15 0.01 . 1 . . . . . . . . . 4322 1 171 . 1 1 26 26 ILE HB H 1 1.86 0.01 . 1 . . . . . . . . . 4322 1 172 . 1 1 26 26 ILE HG12 H 1 1.50 0.01 . 2 . . . . . . . . . 4322 1 173 . 1 1 26 26 ILE HG13 H 1 1.16 0.01 . 2 . . . . . . . . . 4322 1 174 . 1 1 26 26 ILE HG21 H 1 0.87 0.02 . 1 . . . . . . . . . 4322 1 175 . 1 1 26 26 ILE HG22 H 1 0.87 0.02 . 1 . . . . . . . . . 4322 1 176 . 1 1 26 26 ILE HG23 H 1 0.87 0.02 . 1 . . . . . . . . . 4322 1 177 . 1 1 26 26 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . . 4322 1 178 . 1 1 26 26 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . . 4322 1 179 . 1 1 26 26 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . . 4322 1 180 . 1 1 27 27 ILE H H 1 8.48 0.01 . 1 . . . . . . . . . 4322 1 181 . 1 1 27 27 ILE HA H 1 4.10 0.01 . 1 . . . . . . . . . 4322 1 182 . 1 1 27 27 ILE HB H 1 1.84 0.01 . 1 . . . . . . . . . 4322 1 183 . 1 1 27 27 ILE HG12 H 1 1.50 0.01 . 2 . . . . . . . . . 4322 1 184 . 1 1 27 27 ILE HG13 H 1 1.17 0.01 . 2 . . . . . . . . . 4322 1 185 . 1 1 27 27 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 186 . 1 1 27 27 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 187 . 1 1 27 27 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 188 . 1 1 27 27 ILE HD11 H 1 0.84 0.01 . 1 . . . . . . . . . 4322 1 189 . 1 1 27 27 ILE HD12 H 1 0.84 0.01 . 1 . . . . . . . . . 4322 1 190 . 1 1 27 27 ILE HD13 H 1 0.84 0.01 . 1 . . . . . . . . . 4322 1 191 . 1 1 28 28 GLY H H 1 8.63 0.01 . 1 . . . . . . . . . 4322 1 192 . 1 1 28 28 GLY HA2 H 1 3.95 0.01 . 2 . . . . . . . . . 4322 1 193 . 1 1 28 28 GLY HA3 H 1 3.85 0.01 . 2 . . . . . . . . . 4322 1 194 . 1 1 29 29 ASP H H 1 8.41 0.01 . 1 . . . . . . . . . 4322 1 195 . 1 1 29 29 ASP HA H 1 4.73 0.01 . 1 . . . . . . . . . 4322 1 196 . 1 1 29 29 ASP HB2 H 1 2.93 0.01 . 2 . . . . . . . . . 4322 1 197 . 1 1 29 29 ASP HB3 H 1 2.84 0.01 . 2 . . . . . . . . . 4322 1 198 . 1 1 30 30 ILE H H 1 8.28 0.01 . 1 . . . . . . . . . 4322 1 199 . 1 1 30 30 ILE HA H 1 4.15 0.01 . 1 . . . . . . . . . 4322 1 200 . 1 1 30 30 ILE HB H 1 1.92 0.01 . 1 . . . . . . . . . 4322 1 201 . 1 1 30 30 ILE HG12 H 1 1.49 0.01 . 2 . . . . . . . . . 4322 1 202 . 1 1 30 30 ILE HG13 H 1 1.21 0.01 . 2 . . . . . . . . . 4322 1 203 . 1 1 30 30 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 204 . 1 1 30 30 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 205 . 1 1 30 30 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 206 . 1 1 30 30 ILE HD11 H 1 0.87 0.01 . 1 . . . . . . . . . 4322 1 207 . 1 1 30 30 ILE HD12 H 1 0.87 0.01 . 1 . . . . . . . . . 4322 1 208 . 1 1 30 30 ILE HD13 H 1 0.87 0.01 . 1 . . . . . . . . . 4322 1 209 . 1 1 31 31 ARG H H 1 8.56 0.01 . 1 . . . . . . . . . 4322 1 210 . 1 1 31 31 ARG HA H 1 4.31 0.01 . 1 . . . . . . . . . 4322 1 211 . 1 1 31 31 ARG HB2 H 1 1.84 0.01 . 2 . . . . . . . . . 4322 1 212 . 1 1 31 31 ARG HB3 H 1 1.78 0.01 . 2 . . . . . . . . . 4322 1 213 . 1 1 31 31 ARG HG2 H 1 1.67 0.01 . 2 . . . . . . . . . 4322 1 214 . 1 1 31 31 ARG HG3 H 1 1.61 0.01 . 2 . . . . . . . . . 4322 1 215 . 1 1 31 31 ARG HD2 H 1 3.20 0.01 . 1 . . . . . . . . . 4322 1 216 . 1 1 31 31 ARG HD3 H 1 3.20 0.01 . 1 . . . . . . . . . 4322 1 217 . 1 1 31 31 ARG HE H 1 7.31 0.01 . 1 . . . . . . . . . 4322 1 218 . 1 1 32 32 GLN H H 1 8.44 0.01 . 1 . . . . . . . . . 4322 1 219 . 1 1 32 32 GLN HA H 1 4.31 0.01 . 1 . . . . . . . . . 4322 1 220 . 1 1 32 32 GLN HB2 H 1 2.10 0.01 . 2 . . . . . . . . . 4322 1 221 . 1 1 32 32 GLN HB3 H 1 1.97 0.01 . 2 . . . . . . . . . 4322 1 222 . 1 1 32 32 GLN HG2 H 1 2.37 0.01 . 1 . . . . . . . . . 4322 1 223 . 1 1 32 32 GLN HG3 H 1 2.37 0.01 . 1 . . . . . . . . . 4322 1 224 . 1 1 32 32 GLN HE21 H 1 7.68 0.01 . 1 . . . . . . . . . 4322 1 225 . 1 1 32 32 GLN HE22 H 1 7.05 0.01 . 1 . . . . . . . . . 4322 1 226 . 1 1 33 33 ALA H H 1 8.52 0.01 . 1 . . . . . . . . . 4322 1 227 . 1 1 33 33 ALA HA H 1 4.27 0.01 . 1 . . . . . . . . . 4322 1 228 . 1 1 33 33 ALA HB1 H 1 1.36 0.01 . 1 . . . . . . . . . 4322 1 229 . 1 1 33 33 ALA HB2 H 1 1.36 0.01 . 1 . . . . . . . . . 4322 1 230 . 1 1 33 33 ALA HB3 H 1 1.36 0.01 . 1 . . . . . . . . . 4322 1 231 . 1 1 34 34 HIS H H 1 8.62 0.01 . 1 . . . . . . . . . 4322 1 232 . 1 1 34 34 HIS HA H 1 4.75 0.01 . 1 . . . . . . . . . 4322 1 233 . 1 1 34 34 HIS HB2 H 1 3.30 0.01 . 2 . . . . . . . . . 4322 1 234 . 1 1 34 34 HIS HB3 H 1 3.27 0.01 . 2 . . . . . . . . . 4322 1 235 . 1 1 34 34 HIS HD2 H 1 7.35 0.01 . 1 . . . . . . . . . 4322 1 236 . 1 1 34 34 HIS HE1 H 1 8.63 0.01 . 1 . . . . . . . . . 4322 1 237 . 1 1 35 35 CYS H H 1 8.66 0.01 . 1 . . . . . . . . . 4322 1 238 . 1 1 35 35 CYS HA H 1 4.60 0.01 . 1 . . . . . . . . . 4322 1 239 . 1 1 35 35 CYS HB2 H 1 3.34 0.01 . 2 . . . . . . . . . 4322 1 240 . 1 1 35 35 CYS HB3 H 1 3.04 0.01 . 2 . . . . . . . . . 4322 1 stop_ save_ save_shifts_TFE _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_TFE _Assigned_chem_shift_list.Entry_ID 4322 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $highT _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H magnitude COSY' 2 $20%_TFE_sample . 4322 2 2 '1H TOCSY' 2 $20%_TFE_sample . 4322 2 3 '1H NOESY' 2 $20%_TFE_sample . 4322 2 4 '1H ROESY' 2 $20%_TFE_sample . 4322 2 5 '1H CT-NOE spectra' 2 $20%_TFE_sample . 4322 2 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.Ambiguity_set_ID _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 HA H 1 4.53 0.01 . 1 . . . . . . . . . 4322 2 2 . 1 1 1 1 CYS HB2 H 1 3.41 0.01 . 2 . . . . . . . . . 4322 2 3 . 1 1 1 1 CYS HB3 H 1 3.22 0.01 . 2 . . . . . . . . . 4322 2 4 . 1 1 2 2 THR H H 1 9.03 0.01 . 1 . . . . . . . . . 4322 2 5 . 1 1 2 2 THR HA H 1 4.50 0.01 . 1 . . . . . . . . . 4322 2 6 . 1 1 2 2 THR HB H 1 4.21 0.01 . 1 . . . . . . . . . 4322 2 7 . 1 1 2 2 THR HG21 H 1 1.29 0.01 . 1 . . . . . . . . . 4322 2 8 . 1 1 2 2 THR HG22 H 1 1.29 0.01 . 1 . . . . . . . . . 4322 2 9 . 1 1 2 2 THR HG23 H 1 1.29 0.01 . 1 . . . . . . . . . 4322 2 10 . 1 1 3 3 ARG H H 1 8.55 0.01 . 1 . . . . . . . . . 4322 2 11 . 1 1 3 3 ARG HA H 1 4.70 0.01 . 1 . . . . . . . . . 4322 2 12 . 1 1 3 3 ARG HB2 H 1 1.92 0.01 . 2 . . . . . . . . . 4322 2 13 . 1 1 3 3 ARG HB3 H 1 1.78 0.01 . 2 . . . . . . . . . 4322 2 14 . 1 1 3 3 ARG HG2 H 1 1.74 0.01 . 1 . . . . . . . . . 4322 2 15 . 1 1 3 3 ARG HG3 H 1 1.74 0.01 . 1 . . . . . . . . . 4322 2 16 . 1 1 3 3 ARG HD2 H 1 3.27 0.01 . 1 . . . . . . . . . 4322 2 17 . 1 1 3 3 ARG HD3 H 1 3.27 0.01 . 1 . . . . . . . . . 4322 2 18 . 1 1 3 3 ARG HE H 1 7.35 0.01 . 1 . . . . . . . . . 4322 2 19 . 1 1 4 4 PRO HA H 1 4.47 0.01 . 1 . . . . . . . . . 4322 2 20 . 1 1 4 4 PRO HB2 H 1 2.31 0.01 . 2 . . . . . . . . . 4322 2 21 . 1 1 4 4 PRO HB3 H 1 1.96 0.01 . 2 . . . . . . . . . 4322 2 22 . 1 1 4 4 PRO HG2 H 1 2.09 0.02 . 2 . . . . . . . . . 4322 2 23 . 1 1 4 4 PRO HG3 H 1 2.04 0.02 . 2 . . . . . . . . . 4322 2 24 . 1 1 4 4 PRO HD2 H 1 3.85 0.01 . 2 . . . . . . . . . 4322 2 25 . 1 1 4 4 PRO HD3 H 1 3.69 0.01 . 2 . . . . . . . . . 4322 2 26 . 1 1 5 5 ASN H H 1 8.58 0.01 . 1 . . . . . . . . . 4322 2 27 . 1 1 5 5 ASN HA H 1 4.77 0.01 . 1 . . . . . . . . . 4322 2 28 . 1 1 5 5 ASN HB2 H 1 2.93 0.01 . 1 . . . . . . . . . 4322 2 29 . 1 1 5 5 ASN HB3 H 1 2.93 0.01 . 1 . . . . . . . . . 4322 2 30 . 1 1 5 5 ASN HD21 H 1 7.79 0.01 . 2 . . . . . . . . . 4322 2 31 . 1 1 5 5 ASN HD22 H 1 7.03 0.01 . 2 . . . . . . . . . 4322 2 32 . 1 1 6 6 ASN H H 1 8.64 0.01 . 1 . . . . . . . . . 4322 2 33 . 1 1 6 6 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . . 4322 2 34 . 1 1 6 6 ASN HB2 H 1 2.87 0.01 . 1 . . . . . . . . . 4322 2 35 . 1 1 6 6 ASN HB3 H 1 2.87 0.01 . 1 . . . . . . . . . 4322 2 36 . 1 1 6 6 ASN HD21 H 1 7.75 0.01 . 2 . . . . . . . . . 4322 2 37 . 1 1 6 6 ASN HD22 H 1 7.01 0.01 . 2 . . . . . . . . . 4322 2 38 . 1 1 7 7 ASN H H 1 8.63 0.01 . 1 . . . . . . . . . 4322 2 39 . 1 1 7 7 ASN HA H 1 4.78 0.01 . 1 . . . . . . . . . 4322 2 40 . 1 1 7 7 ASN HB2 H 1 2.90 0.01 . 1 . . . . . . . . . 4322 2 41 . 1 1 7 7 ASN HB3 H 1 2.90 0.01 . 1 . . . . . . . . . 4322 2 42 . 1 1 7 7 ASN HD21 H 1 7.72 0.01 . 2 . . . . . . . . . 4322 2 43 . 1 1 7 7 ASN HD22 H 1 7.00 0.01 . 2 . . . . . . . . . 4322 2 44 . 1 1 8 8 THR H H 1 8.20 0.01 . 1 . . . . . . . . . 4322 2 45 . 1 1 8 8 THR HA H 1 4.32 0.01 . 1 . . . . . . . . . 4322 2 46 . 1 1 8 8 THR HB H 1 4.27 0.01 . 1 . . . . . . . . . 4322 2 47 . 1 1 8 8 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . . 4322 2 48 . 1 1 8 8 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . . 4322 2 49 . 1 1 8 8 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . . 4322 2 50 . 1 1 9 9 ARG H H 1 8.33 0.01 . 1 . . . . . . . . . 4322 2 51 . 1 1 9 9 ARG HA H 1 4.28 0.01 . 1 . . . . . . . . . 4322 2 52 . 1 1 9 9 ARG HB2 H 1 1.93 0.01 . 2 . . . . . . . . . 4322 2 53 . 1 1 9 9 ARG HB3 H 1 1.88 0.01 . 2 . . . . . . . . . 4322 2 54 . 1 1 9 9 ARG HG2 H 1 1.74 0.01 . 2 . . . . . . . . . 4322 2 55 . 1 1 9 9 ARG HG3 H 1 1.68 0.01 . 2 . . . . . . . . . 4322 2 56 . 1 1 9 9 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . . 4322 2 57 . 1 1 9 9 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . . 4322 2 58 . 1 1 9 9 ARG HE H 1 7.29 0.01 . 1 . . . . . . . . . 4322 2 59 . 1 1 10 10 LYS H H 1 8.21 0.01 . 1 . . . . . . . . . 4322 2 60 . 1 1 10 10 LYS HA H 1 4.35 0.01 . 1 . . . . . . . . . 4322 2 61 . 1 1 10 10 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . . 4322 2 62 . 1 1 10 10 LYS HB3 H 1 1.85 0.01 . 2 . . . . . . . . . 4322 2 63 . 1 1 10 10 LYS HG2 H 1 1.54 0.01 . 2 . . . . . . . . . 4322 2 64 . 1 1 10 10 LYS HG3 H 1 1.48 0.01 . 2 . . . . . . . . . 4322 2 65 . 1 1 10 10 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . . 4322 2 66 . 1 1 10 10 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . . 4322 2 67 . 1 1 10 10 LYS HE2 H 1 3.03 0.01 . 1 . . . . . . . . . 4322 2 68 . 1 1 10 10 LYS HE3 H 1 3.03 0.01 . 1 . . . . . . . . . 4322 2 69 . 1 1 10 10 LYS HZ1 H 1 7.70 0.01 . 1 . . . . . . . . . 4322 2 70 . 1 1 10 10 LYS HZ2 H 1 7.70 0.01 . 1 . . . . . . . . . 4322 2 71 . 1 1 10 10 LYS HZ3 H 1 7.70 0.01 . 1 . . . . . . . . . 4322 2 72 . 1 1 11 11 SER H H 1 8.16 0.01 . 1 . . . . . . . . . 4322 2 73 . 1 1 11 11 SER HA H 1 4.49 0.01 . 1 . . . . . . . . . 4322 2 74 . 1 1 11 11 SER HB2 H 1 3.91 0.01 . 1 . . . . . . . . . 4322 2 75 . 1 1 11 11 SER HB3 H 1 3.91 0.01 . 1 . . . . . . . . . 4322 2 76 . 1 1 12 12 ILE H H 1 7.93 0.01 . 1 . . . . . . . . . 4322 2 77 . 1 1 12 12 ILE HA H 1 4.18 0.01 . 1 . . . . . . . . . 4322 2 78 . 1 1 12 12 ILE HB H 1 1.84 0.01 . 1 . . . . . . . . . 4322 2 79 . 1 1 12 12 ILE HG12 H 1 1.45 0.01 . 2 . . . . . . . . . 4322 2 80 . 1 1 12 12 ILE HG13 H 1 1.15 0.01 . 2 . . . . . . . . . 4322 2 81 . 1 1 12 12 ILE HG21 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 82 . 1 1 12 12 ILE HG22 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 83 . 1 1 12 12 ILE HG23 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 84 . 1 1 12 12 ILE HD11 H 1 0.83 0.02 . 1 . . . . . . . . . 4322 2 85 . 1 1 12 12 ILE HD12 H 1 0.83 0.02 . 1 . . . . . . . . . 4322 2 86 . 1 1 12 12 ILE HD13 H 1 0.83 0.02 . 1 . . . . . . . . . 4322 2 87 . 1 1 13 13 HIS H H 1 8.48 0.01 . 1 . . . . . . . . . 4322 2 88 . 1 1 13 13 HIS HA H 1 4.78 0.01 . 1 . . . . . . . . . 4322 2 89 . 1 1 13 13 HIS HB2 H 1 3.24 0.01 . 2 . . . . . . . . . 4322 2 90 . 1 1 13 13 HIS HB3 H 1 3.12 0.01 . 2 . . . . . . . . . 4322 2 91 . 1 1 13 13 HIS HD2 H 1 7.27 0.01 . 1 . . . . . . . . . 4322 2 92 . 1 1 13 13 HIS HE1 H 1 8.59 0.01 . 1 . . . . . . . . . 4322 2 93 . 1 1 14 14 ILE H H 1 8.22 0.01 . 1 . . . . . . . . . 4322 2 94 . 1 1 14 14 ILE HA H 1 4.30 0.01 . 1 . . . . . . . . . 4322 2 95 . 1 1 14 14 ILE HB H 1 1.87 0.01 . 1 . . . . . . . . . 4322 2 96 . 1 1 14 14 ILE HG12 H 1 1.49 0.01 . 2 . . . . . . . . . 4322 2 97 . 1 1 14 14 ILE HG13 H 1 1.17 0.01 . 2 . . . . . . . . . 4322 2 98 . 1 1 14 14 ILE HG21 H 1 0.94 0.01 . 1 . . . . . . . . . 4322 2 99 . 1 1 14 14 ILE HG22 H 1 0.94 0.01 . 1 . . . . . . . . . 4322 2 100 . 1 1 14 14 ILE HG23 H 1 0.94 0.01 . 1 . . . . . . . . . 4322 2 101 . 1 1 14 14 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . . 4322 2 102 . 1 1 14 14 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . . 4322 2 103 . 1 1 14 14 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . . 4322 2 104 . 1 1 15 15 GLY H H 1 8.19 0.01 . 1 . . . . . . . . . 4322 2 105 . 1 1 15 15 GLY HA2 H 1 4.12 0.01 . 1 . . . . . . . . . 4322 2 106 . 1 1 15 15 GLY HA3 H 1 4.12 0.01 . 1 . . . . . . . . . 4322 2 107 . 1 1 16 16 PRO HA H 1 4.48 0.01 . 1 . . . . . . . . . 4322 2 108 . 1 1 16 16 PRO HB2 H 1 2.29 0.01 . 2 . . . . . . . . . 4322 2 109 . 1 1 16 16 PRO HB3 H 1 2.04 0.02 . 2 . . . . . . . . . 4322 2 110 . 1 1 16 16 PRO HG2 H 1 2.06 0.01 . 1 . . . . . . . . . 4322 2 111 . 1 1 16 16 PRO HG3 H 1 2.06 0.01 . 1 . . . . . . . . . 4322 2 112 . 1 1 16 16 PRO HD2 H 1 3.71 0.01 . 2 . . . . . . . . . 4322 2 113 . 1 1 16 16 PRO HD3 H 1 3.62 0.01 . 2 . . . . . . . . . 4322 2 114 . 1 1 17 17 GLY H H 1 8.58 0.01 . 1 . . . . . . . . . 4322 2 115 . 1 1 17 17 GLY HA2 H 1 4.08 0.01 . 2 . . . . . . . . . 4322 2 116 . 1 1 17 17 GLY HA3 H 1 3.97 0.01 . 2 . . . . . . . . . 4322 2 117 . 1 1 18 18 ARG H H 1 8.21 0.01 . 1 . . . . . . . . . 4322 2 118 . 1 1 18 18 ARG HA H 1 4.29 0.01 . 1 . . . . . . . . . 4322 2 119 . 1 1 18 18 ARG HB2 H 1 1.89 0.01 . 2 . . . . . . . . . 4322 2 120 . 1 1 18 18 ARG HB3 H 1 1.83 0.01 . 2 . . . . . . . . . 4322 2 121 . 1 1 18 18 ARG HG2 H 1 1.66 0.01 . 1 . . . . . . . . . 4322 2 122 . 1 1 18 18 ARG HG3 H 1 1.66 0.01 . 1 . . . . . . . . . 4322 2 123 . 1 1 18 18 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . . 4322 2 124 . 1 1 18 18 ARG HD3 H 1 3.22 0.01 . 1 . . . . . . . . . 4322 2 125 . 1 1 18 18 ARG HE H 1 7.27 0.01 . 1 . . . . . . . . . 4322 2 126 . 1 1 19 19 ALA H H 1 8.31 0.01 . 1 . . . . . . . . . 4322 2 127 . 1 1 19 19 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . . 4322 2 128 . 1 1 19 19 ALA HB1 H 1 1.34 0.01 . 1 . . . . . . . . . 4322 2 129 . 1 1 19 19 ALA HB2 H 1 1.34 0.01 . 1 . . . . . . . . . 4322 2 130 . 1 1 19 19 ALA HB3 H 1 1.34 0.01 . 1 . . . . . . . . . 4322 2 131 . 1 1 20 20 PHE H H 1 8.09 0.01 . 1 . . . . . . . . . 4322 2 132 . 1 1 20 20 PHE HA H 1 4.51 0.01 . 1 . . . . . . . . . 4322 2 133 . 1 1 20 20 PHE HB2 H 1 3.08 0.01 . 1 . . . . . . . . . 4322 2 134 . 1 1 20 20 PHE HB3 H 1 3.08 0.01 . 1 . . . . . . . . . 4322 2 135 . 1 1 20 20 PHE HD1 H 1 7.31 0.01 . 1 . . . . . . . . . 4322 2 136 . 1 1 20 20 PHE HD2 H 1 7.31 0.01 . 1 . . . . . . . . . 4322 2 137 . 1 1 20 20 PHE HE1 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 2 138 . 1 1 20 20 PHE HE2 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 2 139 . 1 1 20 20 PHE HZ H 1 7.31 0.01 . 1 . . . . . . . . . 4322 2 140 . 1 1 21 21 TYR H H 1 7.95 0.01 . 1 . . . . . . . . . 4322 2 141 . 1 1 21 21 TYR HA H 1 4.64 0.01 . 1 . . . . . . . . . 4322 2 142 . 1 1 21 21 TYR HB2 H 1 3.13 0.01 . 2 . . . . . . . . . 4322 2 143 . 1 1 21 21 TYR HB3 H 1 2.96 0.01 . 2 . . . . . . . . . 4322 2 144 . 1 1 21 21 TYR HD1 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 2 145 . 1 1 21 21 TYR HD2 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 2 146 . 1 1 21 21 TYR HE1 H 1 6.84 0.01 . 1 . . . . . . . . . 4322 2 147 . 1 1 21 21 TYR HE2 H 1 6.84 0.01 . 1 . . . . . . . . . 4322 2 148 . 1 1 22 22 THR H H 1 8.12 0.01 . 1 . . . . . . . . . 4322 2 149 . 1 1 22 22 THR HA H 1 4.40 0.01 . 1 . . . . . . . . . 4322 2 150 . 1 1 22 22 THR HB H 1 4.46 0.01 . 1 . . . . . . . . . 4322 2 151 . 1 1 22 22 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . . 4322 2 152 . 1 1 22 22 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . . 4322 2 153 . 1 1 22 22 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . . 4322 2 154 . 1 1 23 23 THR H H 1 8.42 0.01 . 1 . . . . . . . . . 4322 2 155 . 1 1 23 23 THR HA H 1 4.01 0.01 . 1 . . . . . . . . . 4322 2 156 . 1 1 23 23 THR HB H 1 4.21 0.01 . 1 . . . . . . . . . 4322 2 157 . 1 1 23 23 THR HG21 H 1 1.30 0.01 . 1 . . . . . . . . . 4322 2 158 . 1 1 23 23 THR HG22 H 1 1.30 0.01 . 1 . . . . . . . . . 4322 2 159 . 1 1 23 23 THR HG23 H 1 1.30 0.01 . 1 . . . . . . . . . 4322 2 160 . 1 1 24 24 GLY H H 1 8.34 0.02 . 1 . . . . . . . . . 4322 2 161 . 1 1 24 24 GLY HA2 H 1 3.89 0.01 . 2 . . . . . . . . . 4322 2 162 . 1 1 24 24 GLY HA3 H 1 3.79 0.01 . 2 . . . . . . . . . 4322 2 163 . 1 1 25 25 GLU H H 1 7.93 0.01 . 1 . . . . . . . . . 4322 2 164 . 1 1 25 25 GLU HA H 1 4.15 0.01 . 1 . . . . . . . . . 4322 2 165 . 1 1 25 25 GLU HB2 H 1 2.32 0.01 . 2 . . . . . . . . . 4322 2 166 . 1 1 25 25 GLU HB3 H 1 2.18 0.01 . 2 . . . . . . . . . 4322 2 167 . 1 1 25 25 GLU HG2 H 1 2.53 0.01 . 2 . . . . . . . . . 4322 2 168 . 1 1 25 25 GLU HG3 H 1 2.42 0.01 . 2 . . . . . . . . . 4322 2 169 . 1 1 26 26 ILE H H 1 8.05 0.01 . 1 . . . . . . . . . 4322 2 170 . 1 1 26 26 ILE HA H 1 3.83 0.01 . 1 . . . . . . . . . 4322 2 171 . 1 1 26 26 ILE HB H 1 2.03 0.01 . 1 . . . . . . . . . 4322 2 172 . 1 1 26 26 ILE HG12 H 1 1.71 0.01 . 2 . . . . . . . . . 4322 2 173 . 1 1 26 26 ILE HG13 H 1 1.14 0.01 . 2 . . . . . . . . . 4322 2 174 . 1 1 26 26 ILE HG21 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 175 . 1 1 26 26 ILE HG22 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 176 . 1 1 26 26 ILE HG23 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 177 . 1 1 26 26 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 2 178 . 1 1 26 26 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 2 179 . 1 1 26 26 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 2 180 . 1 1 27 27 ILE H H 1 8.43 0.01 . 1 . . . . . . . . . 4322 2 181 . 1 1 27 27 ILE HA H 1 3.81 0.01 . 1 . . . . . . . . . 4322 2 182 . 1 1 27 27 ILE HB H 1 1.91 0.01 . 1 . . . . . . . . . 4322 2 183 . 1 1 27 27 ILE HG12 H 1 1.72 0.01 . 2 . . . . . . . . . 4322 2 184 . 1 1 27 27 ILE HG13 H 1 1.24 0.01 . 2 . . . . . . . . . 4322 2 185 . 1 1 27 27 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . . 4322 2 186 . 1 1 27 27 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . . 4322 2 187 . 1 1 27 27 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . . 4322 2 188 . 1 1 27 27 ILE HD11 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 2 189 . 1 1 27 27 ILE HD12 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 2 190 . 1 1 27 27 ILE HD13 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 2 191 . 1 1 28 28 GLY H H 1 8.16 0.02 . 1 . . . . . . . . . 4322 2 192 . 1 1 28 28 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . . 4322 2 193 . 1 1 28 28 GLY HA3 H 1 3.83 0.02 . 2 . . . . . . . . . 4322 2 194 . 1 1 29 29 ASP H H 1 8.16 0.01 . 1 . . . . . . . . . 4322 2 195 . 1 1 29 29 ASP HA H 1 4.59 0.01 . 1 . . . . . . . . . 4322 2 196 . 1 1 29 29 ASP HB2 H 1 3.20 0.01 . 2 . . . . . . . . . 4322 2 197 . 1 1 29 29 ASP HB3 H 1 2.90 0.01 . 2 . . . . . . . . . 4322 2 198 . 1 1 30 30 ILE H H 1 8.48 0.01 . 1 . . . . . . . . . 4322 2 199 . 1 1 30 30 ILE HA H 1 3.83 0.01 . 1 . . . . . . . . . 4322 2 200 . 1 1 30 30 ILE HB H 1 2.05 0.01 . 1 . . . . . . . . . 4322 2 201 . 1 1 30 30 ILE HG12 H 1 1.85 0.01 . 2 . . . . . . . . . 4322 2 202 . 1 1 30 30 ILE HG13 H 1 1.16 0.02 . 2 . . . . . . . . . 4322 2 203 . 1 1 30 30 ILE HG21 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 204 . 1 1 30 30 ILE HG22 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 205 . 1 1 30 30 ILE HG23 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 206 . 1 1 30 30 ILE HD11 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 207 . 1 1 30 30 ILE HD12 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 208 . 1 1 30 30 ILE HD13 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 209 . 1 1 31 31 ARG H H 1 8.60 0.01 . 1 . . . . . . . . . 4322 2 210 . 1 1 31 31 ARG HA H 1 4.15 0.01 . 1 . . . . . . . . . 4322 2 211 . 1 1 31 31 ARG HB2 H 1 1.99 0.01 . 2 . . . . . . . . . 4322 2 212 . 1 1 31 31 ARG HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 4322 2 213 . 1 1 31 31 ARG HG2 H 1 1.93 0.02 . 2 . . . . . . . . . 4322 2 214 . 1 1 31 31 ARG HG3 H 1 1.69 0.01 . 2 . . . . . . . . . 4322 2 215 . 1 1 31 31 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . . 4322 2 216 . 1 1 31 31 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . . 4322 2 217 . 1 1 31 31 ARG HE H 1 7.24 0.01 . 1 . . . . . . . . . 4322 2 218 . 1 1 32 32 GLN H H 1 8.04 0.01 . 1 . . . . . . . . . 4322 2 219 . 1 1 32 32 GLN HA H 1 4.30 0.01 . 1 . . . . . . . . . 4322 2 220 . 1 1 32 32 GLN HB2 H 1 2.24 0.01 . 2 . . . . . . . . . 4322 2 221 . 1 1 32 32 GLN HB3 H 1 2.21 0.01 . 2 . . . . . . . . . 4322 2 222 . 1 1 32 32 GLN HG2 H 1 2.55 0.01 . 2 . . . . . . . . . 4322 2 223 . 1 1 32 32 GLN HG3 H 1 2.48 0.01 . 2 . . . . . . . . . 4322 2 224 . 1 1 32 32 GLN HE21 H 1 7.51 0.01 . 1 . . . . . . . . . 4322 2 225 . 1 1 32 32 GLN HE22 H 1 6.91 0.01 . 1 . . . . . . . . . 4322 2 226 . 1 1 33 33 ALA H H 1 7.96 0.01 . 1 . . . . . . . . . 4322 2 227 . 1 1 33 33 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . . 4322 2 228 . 1 1 33 33 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . . 4322 2 229 . 1 1 33 33 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . . 4322 2 230 . 1 1 33 33 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . . 4322 2 231 . 1 1 34 34 HIS H H 1 8.20 0.01 . 1 . . . . . . . . . 4322 2 232 . 1 1 34 34 HIS HA H 1 4.74 0.01 . 1 . . . . . . . . . 4322 2 233 . 1 1 34 34 HIS HB2 H 1 3.46 0.01 . 2 . . . . . . . . . 4322 2 234 . 1 1 34 34 HIS HB3 H 1 3.29 0.01 . 2 . . . . . . . . . 4322 2 235 . 1 1 34 34 HIS HD2 H 1 7.43 0.01 . 1 . . . . . . . . . 4322 2 236 . 1 1 34 34 HIS HE1 H 1 8.61 0.01 . 1 . . . . . . . . . 4322 2 237 . 1 1 35 35 CYS H H 1 8.35 0.01 . 1 . . . . . . . . . 4322 2 238 . 1 1 35 35 CYS HA H 1 4.64 0.01 . 1 . . . . . . . . . 4322 2 239 . 1 1 35 35 CYS HB2 H 1 3.41 0.01 . 2 . . . . . . . . . 4322 2 240 . 1 1 35 35 CYS HB3 H 1 3.17 0.01 . 2 . . . . . . . . . 4322 2 stop_ save_