data_5771 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5771 _Entry.Title ; Solution Structure of the disulphide-linked dimer of human intestinal trefoil factor (TFF3): the intermolecular orientation and interactions are markedly different from those of other dimeric trefoil proteins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-04-14 _Entry.Accession_date 2003-04-14 _Entry.Last_release_date 2003-04-14 _Entry.Original_release_date 2003-04-14 _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 Frederick Muskett . W. . . 5771 2 Felicity May . E.B. . . 5771 3 Bruce Westley . R. . . 5771 4 James Feeney . . . . 5771 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5771 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 57 5771 '1H chemical shifts' 310 5771 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 . . 2003-05-21 . original BMRB . 5771 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5771 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of the disulphide-linked dimer of human intestinal trefoil factor (TFF3): the intermolecular orientation and interactions are markedly different from those of other dimeric trefoil proteins ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Frederick Muskett . W. . . 5771 1 2 Felicity May . E.B. . . 5771 1 3 Bruce Westley . R. . . 5771 1 4 James Feeney . . . . 5771 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_tff3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_tff3 _Assembly.Entry_ID 5771 _Assembly.ID 1 _Assembly.Name 'tff3 dimer' _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 'all disulfide bound' _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 dimer 5771 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 'tff3 subunit 1' 1 $tff3 . . . native . . 1 . . 5771 1 2 'tff3 subunit 2' 1 $tff3 . . . native . . 1 . . 5771 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 disulphide single . 1 . 1 CYS 57 57 SG . 2 . 1 CYS 57 57 SG . . . . . . . . . . . . 5771 1 2 disulphide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 5771 1 3 disulphide single . 2 . 1 CYS 11 11 SG . 2 . 1 CYS 37 37 SG . . . . . . . . . . . . 5771 1 4 disulphide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 5771 1 5 disulphide single . 2 . 1 CYS 21 21 SG . 2 . 1 CYS 36 36 SG . . . . . . . . . . . . 5771 1 6 disulphide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 5771 1 7 disulphide single . 2 . 1 CYS 31 31 SG . 2 . 1 CYS 48 48 SG . . . . . . . . . . . . 5771 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 1E9T . . . . . 'This is the monomeric form of the protein' 5771 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID tff3 abbreviation 5771 1 'tff3 dimer' system 5771 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tff3 _Entity.Sf_category entity _Entity.Sf_framecode tff3 _Entity.Entry_ID 5771 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human intestinal trefoil factor 3' _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 ; EEYVGLSANQCAVPAKDRVD CGYPHVTPKECNNRGCCFDS RIPGVPWCFKPLQEAECTF ; _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . . PDB 1E9T . 'High Resolution Solution Structure Of Human Intestinal Trefoil Factor' . . . . . 98.31 59 100.00 100.00 7.74e-27 . . . . 5771 1 . . PDB 1PE3 . 'Solution Structure Of The Disulphide-Linked Dimer Of Human Intestinal Trefoil Factor (Tff3)' . . . . . 100.00 59 100.00 100.00 2.07e-27 . . . . 5771 1 . . DBJ BAA95531 . 'trefoil factor 3, HITF, human intestinal trefoil factor [Homo sapiens]' . . . . . 100.00 73 100.00 100.00 2.96e-28 . . . . 5771 1 . . DBJ BAB13731 . 'trefoil factor 3 [Homo sapiens]' . . . . . 100.00 73 100.00 100.00 2.96e-28 . . . . 5771 1 . . GenBank AAA59981 . 'secretory protein' . . . . . 100.00 80 100.00 100.00 1.77e-28 . . . . 5771 1 . . GenBank AAA83628 . 'intestinal trefoil factor' . . . . . 100.00 80 100.00 100.00 1.77e-28 . . . . 5771 1 . . GenBank AAH17859 . 'TFF3 protein [Homo sapiens]' . . . . . 100.00 73 100.00 100.00 2.96e-28 . . . . 5771 1 . . GenBank AAL28111 . 'trefoil factor 3 [Homo sapiens]' . . . . . 50.85 101 100.00 100.00 1.15e-09 . . . . 5771 1 . . GenBank AAX36110 . 'trefoil factor 3 [synthetic construct]' . . . . . 100.00 74 100.00 100.00 2.51e-28 . . . . 5771 1 . . REF NP_003217 . 'trefoil factor 3 precursor [Homo sapiens]' . . . . . 100.00 130 100.00 100.00 7.80e-29 . . . . 5771 1 . . REF XP_531572 . 'PREDICTED: trefoil factor 3 [Pan troglodytes]' . . . . . 100.00 130 98.31 98.31 3.28e-28 . . . . 5771 1 . . SWISS-PROT Q07654 . 'Trefoil factor 3 precursor (Intestinal trefoil factor) (hP1.B)' . . . . . 100.00 80 100.00 100.00 1.77e-28 . . . . 5771 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human intestinal trefoil factor 3' common 5771 1 tff3 abbreviation 5771 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 . GLU . 5771 1 2 . GLU . 5771 1 3 . TYR . 5771 1 4 . VAL . 5771 1 5 . GLY . 5771 1 6 . LEU . 5771 1 7 . SER . 5771 1 8 . ALA . 5771 1 9 . ASN . 5771 1 10 . GLN . 5771 1 11 . CYS . 5771 1 12 . ALA . 5771 1 13 . VAL . 5771 1 14 . PRO . 5771 1 15 . ALA . 5771 1 16 . LYS . 5771 1 17 . ASP . 5771 1 18 . ARG . 5771 1 19 . VAL . 5771 1 20 . ASP . 5771 1 21 . CYS . 5771 1 22 . GLY . 5771 1 23 . TYR . 5771 1 24 . PRO . 5771 1 25 . HIS . 5771 1 26 . VAL . 5771 1 27 . THR . 5771 1 28 . PRO . 5771 1 29 . LYS . 5771 1 30 . GLU . 5771 1 31 . CYS . 5771 1 32 . ASN . 5771 1 33 . ASN . 5771 1 34 . ARG . 5771 1 35 . GLY . 5771 1 36 . CYS . 5771 1 37 . CYS . 5771 1 38 . PHE . 5771 1 39 . ASP . 5771 1 40 . SER . 5771 1 41 . ARG . 5771 1 42 . ILE . 5771 1 43 . PRO . 5771 1 44 . GLY . 5771 1 45 . VAL . 5771 1 46 . PRO . 5771 1 47 . TRP . 5771 1 48 . CYS . 5771 1 49 . PHE . 5771 1 50 . LYS . 5771 1 51 . PRO . 5771 1 52 . LEU . 5771 1 53 . GLN . 5771 1 54 . GLU . 5771 1 55 . ALA . 5771 1 56 . GLU . 5771 1 57 . CYS . 5771 1 58 . THR . 5771 1 59 . PHE . 5771 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 . GLU 1 1 5771 1 . GLU 2 2 5771 1 . TYR 3 3 5771 1 . VAL 4 4 5771 1 . GLY 5 5 5771 1 . LEU 6 6 5771 1 . SER 7 7 5771 1 . ALA 8 8 5771 1 . ASN 9 9 5771 1 . GLN 10 10 5771 1 . CYS 11 11 5771 1 . ALA 12 12 5771 1 . VAL 13 13 5771 1 . PRO 14 14 5771 1 . ALA 15 15 5771 1 . LYS 16 16 5771 1 . ASP 17 17 5771 1 . ARG 18 18 5771 1 . VAL 19 19 5771 1 . ASP 20 20 5771 1 . CYS 21 21 5771 1 . GLY 22 22 5771 1 . TYR 23 23 5771 1 . PRO 24 24 5771 1 . HIS 25 25 5771 1 . VAL 26 26 5771 1 . THR 27 27 5771 1 . PRO 28 28 5771 1 . LYS 29 29 5771 1 . GLU 30 30 5771 1 . CYS 31 31 5771 1 . ASN 32 32 5771 1 . ASN 33 33 5771 1 . ARG 34 34 5771 1 . GLY 35 35 5771 1 . CYS 36 36 5771 1 . CYS 37 37 5771 1 . PHE 38 38 5771 1 . ASP 39 39 5771 1 . SER 40 40 5771 1 . ARG 41 41 5771 1 . ILE 42 42 5771 1 . PRO 43 43 5771 1 . GLY 44 44 5771 1 . VAL 45 45 5771 1 . PRO 46 46 5771 1 . TRP 47 47 5771 1 . CYS 48 48 5771 1 . PHE 49 49 5771 1 . LYS 50 50 5771 1 . PRO 51 51 5771 1 . LEU 52 52 5771 1 . GLN 53 53 5771 1 . GLU 54 54 5771 1 . ALA 55 55 5771 1 . GLU 56 56 5771 1 . CYS 57 57 5771 1 . THR 58 58 5771 1 . PHE 59 59 5771 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 5771 _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 $tff3 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5771 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 5771 _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 $tff3 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 CodonPlus-RP . . . . . . . . 5771 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5771 _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 'human intestinal trefoil factor 3' [U-15N] . . 1 $tff3 . . . 1.0 4.0 mM . . . . 5771 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 5771 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 0.01 M 5771 1 pH 6.8 0.1 n/a 5771 1 temperature 308 0.1 K 5771 1 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 5771 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5771 _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 VARIAN INOVA . 600 . . . 5771 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 5771 _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-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5771 1 2 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5771 1 3 '1H-1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5771 1 4 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5771 1 5 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5771 1 6 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5771 1 7 '1H-15N HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5771 1 8 '1H-15N (CLEANEX-PM)-FHSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5771 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 5771 _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 . . . . . 5771 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5771 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_tff3_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode tff3_set_1 _Assigned_chem_shift_list.Entry_ID 5771 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _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-1H NOESY' 1 $sample_1 . 5771 1 2 '1H-1H TOCSY' 1 $sample_1 . 5771 1 3 '1H-1H DQF-COSY' 1 $sample_1 . 5771 1 4 '1H-15N HSQC' 1 $sample_1 . 5771 1 5 '1H-15N NOESY-HSQC' 1 $sample_1 . 5771 1 6 '1H-15N TOCSY-HSQC' 1 $sample_1 . 5771 1 7 '1H-15N HNHA' 1 $sample_1 . 5771 1 8 '1H-15N (CLEANEX-PM)-FHSQC' 1 $sample_1 . 5771 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 2 2 GLU N N 15 122.3 . . 1 . . . . . . . . . 5771 1 2 . 1 1 2 2 GLU H H 1 8.31 . . 1 . . . . . . . . . 5771 1 3 . 1 1 2 2 GLU HA H 1 4.66 . . 1 . . . . . . . . . 5771 1 4 . 1 1 2 2 GLU HB2 H 1 2.95 . . 1 . . . . . . . . . 5771 1 5 . 1 1 2 2 GLU HB3 H 1 2.95 . . 1 . . . . . . . . . 5771 1 6 . 1 1 3 3 TYR N N 15 123.6 . . 1 . . . . . . . . . 5771 1 7 . 1 1 3 3 TYR H H 1 8.06 . . 1 . . . . . . . . . 5771 1 8 . 1 1 3 3 TYR HA H 1 4.04 . . 1 . . . . . . . . . 5771 1 9 . 1 1 3 3 TYR HB2 H 1 2.95 . . 2 . . . . . . . . . 5771 1 10 . 1 1 3 3 TYR HB3 H 1 1.98 . . 2 . . . . . . . . . 5771 1 11 . 1 1 3 3 TYR HD1 H 1 7.07 . . 1 . . . . . . . . . 5771 1 12 . 1 1 3 3 TYR HD2 H 1 7.07 . . 1 . . . . . . . . . 5771 1 13 . 1 1 4 4 VAL N N 15 112.3 . . 1 . . . . . . . . . 5771 1 14 . 1 1 4 4 VAL H H 1 7.93 . . 1 . . . . . . . . . 5771 1 15 . 1 1 4 4 VAL HA H 1 3.90 . . 1 . . . . . . . . . 5771 1 16 . 1 1 4 4 VAL HB H 1 2.00 . . 1 . . . . . . . . . 5771 1 17 . 1 1 4 4 VAL HG11 H 1 0.88 . . 1 . . . . . . . . . 5771 1 18 . 1 1 4 4 VAL HG12 H 1 0.88 . . 1 . . . . . . . . . 5771 1 19 . 1 1 4 4 VAL HG13 H 1 0.88 . . 1 . . . . . . . . . 5771 1 20 . 1 1 4 4 VAL HG21 H 1 0.88 . . 1 . . . . . . . . . 5771 1 21 . 1 1 4 4 VAL HG22 H 1 0.88 . . 1 . . . . . . . . . 5771 1 22 . 1 1 4 4 VAL HG23 H 1 0.88 . . 1 . . . . . . . . . 5771 1 23 . 1 1 6 6 LEU N N 15 121.8 . . 1 . . . . . . . . . 5771 1 24 . 1 1 6 6 LEU H H 1 7.87 . . 1 . . . . . . . . . 5771 1 25 . 1 1 6 6 LEU HA H 1 4.45 . . 1 . . . . . . . . . 5771 1 26 . 1 1 6 6 LEU HB2 H 1 1.53 . . 1 . . . . . . . . . 5771 1 27 . 1 1 6 6 LEU HB3 H 1 1.53 . . 1 . . . . . . . . . 5771 1 28 . 1 1 6 6 LEU HD11 H 1 0.74 . . 1 . . . . . . . . . 5771 1 29 . 1 1 6 6 LEU HD12 H 1 0.74 . . 1 . . . . . . . . . 5771 1 30 . 1 1 6 6 LEU HD13 H 1 0.74 . . 1 . . . . . . . . . 5771 1 31 . 1 1 6 6 LEU HD21 H 1 0.74 . . 1 . . . . . . . . . 5771 1 32 . 1 1 6 6 LEU HD22 H 1 0.74 . . 1 . . . . . . . . . 5771 1 33 . 1 1 6 6 LEU HD23 H 1 0.74 . . 1 . . . . . . . . . 5771 1 34 . 1 1 7 7 SER N N 15 117.5 . . 1 . . . . . . . . . 5771 1 35 . 1 1 7 7 SER H H 1 8.41 . . 1 . . . . . . . . . 5771 1 36 . 1 1 7 7 SER HA H 1 4.47 . . 1 . . . . . . . . . 5771 1 37 . 1 1 8 8 ALA N N 15 124.9 . . 1 . . . . . . . . . 5771 1 38 . 1 1 8 8 ALA H H 1 8.51 . . 1 . . . . . . . . . 5771 1 39 . 1 1 8 8 ALA HA H 1 4.09 . . 1 . . . . . . . . . 5771 1 40 . 1 1 8 8 ALA HB1 H 1 1.39 . . 1 . . . . . . . . . 5771 1 41 . 1 1 8 8 ALA HB2 H 1 1.39 . . 1 . . . . . . . . . 5771 1 42 . 1 1 8 8 ALA HB3 H 1 1.39 . . 1 . . . . . . . . . 5771 1 43 . 1 1 9 9 ASN N N 15 116.1 . . 1 . . . . . . . . . 5771 1 44 . 1 1 9 9 ASN H H 1 8.34 . . 1 . . . . . . . . . 5771 1 45 . 1 1 9 9 ASN HA H 1 4.50 . . 1 . . . . . . . . . 5771 1 46 . 1 1 9 9 ASN HB2 H 1 2.77 . . 1 . . . . . . . . . 5771 1 47 . 1 1 9 9 ASN HB3 H 1 2.77 . . 1 . . . . . . . . . 5771 1 48 . 1 1 9 9 ASN ND2 N 15 113.1 . . 1 . . . . . . . . . 5771 1 49 . 1 1 9 9 ASN HD21 H 1 7.62 . . 2 . . . . . . . . . 5771 1 50 . 1 1 9 9 ASN HD22 H 1 6.92 . . 2 . . . . . . . . . 5771 1 51 . 1 1 10 10 GLN N N 15 118.7 . . 1 . . . . . . . . . 5771 1 52 . 1 1 10 10 GLN H H 1 8.01 . . 1 . . . . . . . . . 5771 1 53 . 1 1 10 10 GLN HA H 1 4.22 . . 1 . . . . . . . . . 5771 1 54 . 1 1 10 10 GLN HB2 H 1 2.40 . . 2 . . . . . . . . . 5771 1 55 . 1 1 10 10 GLN HB3 H 1 2.19 . . 2 . . . . . . . . . 5771 1 56 . 1 1 10 10 GLN HG2 H 1 2.78 . . 1 . . . . . . . . . 5771 1 57 . 1 1 10 10 GLN HG3 H 1 2.78 . . 1 . . . . . . . . . 5771 1 58 . 1 1 10 10 GLN NE2 N 15 111.6 . . 1 . . . . . . . . . 5771 1 59 . 1 1 10 10 GLN HE21 H 1 7.50 . . 2 . . . . . . . . . 5771 1 60 . 1 1 10 10 GLN HE22 H 1 6.81 . . 2 . . . . . . . . . 5771 1 61 . 1 1 11 11 CYS N N 15 113.3 . . 1 . . . . . . . . . 5771 1 62 . 1 1 11 11 CYS H H 1 7.58 . . 1 . . . . . . . . . 5771 1 63 . 1 1 11 11 CYS HA H 1 5.33 . . 1 . . . . . . . . . 5771 1 64 . 1 1 11 11 CYS HB2 H 1 3.52 . . 2 . . . . . . . . . 5771 1 65 . 1 1 11 11 CYS HB3 H 1 2.70 . . 2 . . . . . . . . . 5771 1 66 . 1 1 12 12 ALA N N 15 129.1 . . 1 . . . . . . . . . 5771 1 67 . 1 1 12 12 ALA H H 1 7.32 . . 1 . . . . . . . . . 5771 1 68 . 1 1 12 12 ALA HA H 1 4.57 . . 1 . . . . . . . . . 5771 1 69 . 1 1 12 12 ALA HB1 H 1 1.38 . . 1 . . . . . . . . . 5771 1 70 . 1 1 12 12 ALA HB2 H 1 1.38 . . 1 . . . . . . . . . 5771 1 71 . 1 1 12 12 ALA HB3 H 1 1.38 . . 1 . . . . . . . . . 5771 1 72 . 1 1 13 13 VAL N N 15 123.7 . . 1 . . . . . . . . . 5771 1 73 . 1 1 13 13 VAL H H 1 7.56 . . 1 . . . . . . . . . 5771 1 74 . 1 1 13 13 VAL HA H 1 4.23 . . 1 . . . . . . . . . 5771 1 75 . 1 1 13 13 VAL HB H 1 1.79 . . 1 . . . . . . . . . 5771 1 76 . 1 1 13 13 VAL HG11 H 1 1.22 . . 2 . . . . . . . . . 5771 1 77 . 1 1 13 13 VAL HG12 H 1 1.22 . . 2 . . . . . . . . . 5771 1 78 . 1 1 13 13 VAL HG13 H 1 1.22 . . 2 . . . . . . . . . 5771 1 79 . 1 1 13 13 VAL HG21 H 1 0.94 . . 2 . . . . . . . . . 5771 1 80 . 1 1 13 13 VAL HG22 H 1 0.94 . . 2 . . . . . . . . . 5771 1 81 . 1 1 13 13 VAL HG23 H 1 0.94 . . 2 . . . . . . . . . 5771 1 82 . 1 1 14 14 PRO HD2 H 1 4.05 . . 2 . . . . . . . . . 5771 1 83 . 1 1 14 14 PRO HD3 H 1 3.73 . . 2 . . . . . . . . . 5771 1 84 . 1 1 15 15 ALA N N 15 125.9 . . 1 . . . . . . . . . 5771 1 85 . 1 1 15 15 ALA H H 1 8.52 . . 1 . . . . . . . . . 5771 1 86 . 1 1 15 15 ALA HA H 1 4.22 . . 1 . . . . . . . . . 5771 1 87 . 1 1 15 15 ALA HB1 H 1 1.34 . . 1 . . . . . . . . . 5771 1 88 . 1 1 15 15 ALA HB2 H 1 1.34 . . 1 . . . . . . . . . 5771 1 89 . 1 1 15 15 ALA HB3 H 1 1.34 . . 1 . . . . . . . . . 5771 1 90 . 1 1 16 16 LYS N N 15 112.8 . . 1 . . . . . . . . . 5771 1 91 . 1 1 16 16 LYS H H 1 8.30 . . 1 . . . . . . . . . 5771 1 92 . 1 1 16 16 LYS HA H 1 4.06 . . 1 . . . . . . . . . 5771 1 93 . 1 1 16 16 LYS HB2 H 1 1.74 . . 1 . . . . . . . . . 5771 1 94 . 1 1 16 16 LYS HB3 H 1 1.74 . . 1 . . . . . . . . . 5771 1 95 . 1 1 16 16 LYS HG2 H 1 1.35 . . 1 . . . . . . . . . 5771 1 96 . 1 1 16 16 LYS HG3 H 1 1.35 . . 1 . . . . . . . . . 5771 1 97 . 1 1 17 17 ASP N N 15 118.2 . . 1 . . . . . . . . . 5771 1 98 . 1 1 17 17 ASP H H 1 7.74 . . 1 . . . . . . . . . 5771 1 99 . 1 1 17 17 ASP HA H 1 4.75 . . 1 . . . . . . . . . 5771 1 100 . 1 1 17 17 ASP HB2 H 1 2.79 . . 2 . . . . . . . . . 5771 1 101 . 1 1 17 17 ASP HB3 H 1 2.33 . . 2 . . . . . . . . . 5771 1 102 . 1 1 18 18 ARG N N 15 119.7 . . 1 . . . . . . . . . 5771 1 103 . 1 1 18 18 ARG H H 1 6.90 . . 1 . . . . . . . . . 5771 1 104 . 1 1 18 18 ARG HA H 1 4.18 . . 1 . . . . . . . . . 5771 1 105 . 1 1 18 18 ARG HB2 H 1 1.50 . . 2 . . . . . . . . . 5771 1 106 . 1 1 18 18 ARG HB3 H 1 1.15 . . 2 . . . . . . . . . 5771 1 107 . 1 1 18 18 ARG HG2 H 1 1.60 . . 2 . . . . . . . . . 5771 1 108 . 1 1 18 18 ARG HG3 H 1 0.42 . . 2 . . . . . . . . . 5771 1 109 . 1 1 18 18 ARG HD2 H 1 2.33 . . 2 . . . . . . . . . 5771 1 110 . 1 1 18 18 ARG HD3 H 1 1.82 . . 2 . . . . . . . . . 5771 1 111 . 1 1 18 18 ARG NE N 15 107.7 . . 1 . . . . . . . . . 5771 1 112 . 1 1 18 18 ARG HE H 1 5.49 . . 1 . . . . . . . . . 5771 1 113 . 1 1 19 19 VAL N N 15 126.4 . . 1 . . . . . . . . . 5771 1 114 . 1 1 19 19 VAL H H 1 9.65 . . 1 . . . . . . . . . 5771 1 115 . 1 1 19 19 VAL HA H 1 4.17 . . 1 . . . . . . . . . 5771 1 116 . 1 1 19 19 VAL HB H 1 1.99 . . 1 . . . . . . . . . 5771 1 117 . 1 1 19 19 VAL HG11 H 1 0.99 . . 1 . . . . . . . . . 5771 1 118 . 1 1 19 19 VAL HG12 H 1 0.99 . . 1 . . . . . . . . . 5771 1 119 . 1 1 19 19 VAL HG13 H 1 0.99 . . 1 . . . . . . . . . 5771 1 120 . 1 1 19 19 VAL HG21 H 1 0.99 . . 1 . . . . . . . . . 5771 1 121 . 1 1 19 19 VAL HG22 H 1 0.99 . . 1 . . . . . . . . . 5771 1 122 . 1 1 19 19 VAL HG23 H 1 0.99 . . 1 . . . . . . . . . 5771 1 123 . 1 1 20 20 ASP N N 15 126.6 . . 1 . . . . . . . . . 5771 1 124 . 1 1 20 20 ASP H H 1 8.67 . . 1 . . . . . . . . . 5771 1 125 . 1 1 20 20 ASP HA H 1 4.48 . . 1 . . . . . . . . . 5771 1 126 . 1 1 20 20 ASP HB2 H 1 2.69 . . 2 . . . . . . . . . 5771 1 127 . 1 1 20 20 ASP HB3 H 1 2.54 . . 2 . . . . . . . . . 5771 1 128 . 1 1 21 21 CYS N N 15 125.5 . . 1 . . . . . . . . . 5771 1 129 . 1 1 21 21 CYS H H 1 8.99 . . 1 . . . . . . . . . 5771 1 130 . 1 1 21 21 CYS HA H 1 4.36 . . 1 . . . . . . . . . 5771 1 131 . 1 1 21 21 CYS HB2 H 1 3.32 . . 2 . . . . . . . . . 5771 1 132 . 1 1 21 21 CYS HB3 H 1 2.91 . . 2 . . . . . . . . . 5771 1 133 . 1 1 22 22 GLY N N 15 107.0 . . 1 . . . . . . . . . 5771 1 134 . 1 1 22 22 GLY H H 1 8.94 . . 1 . . . . . . . . . 5771 1 135 . 1 1 22 22 GLY HA2 H 1 3.68 . . 1 . . . . . . . . . 5771 1 136 . 1 1 22 22 GLY HA3 H 1 3.68 . . 1 . . . . . . . . . 5771 1 137 . 1 1 23 23 TYR N N 15 120.0 . . 1 . . . . . . . . . 5771 1 138 . 1 1 23 23 TYR H H 1 7.56 . . 1 . . . . . . . . . 5771 1 139 . 1 1 23 23 TYR HA H 1 4.95 . . 1 . . . . . . . . . 5771 1 140 . 1 1 23 23 TYR HD1 H 1 6.95 . . 1 . . . . . . . . . 5771 1 141 . 1 1 23 23 TYR HD2 H 1 6.95 . . 1 . . . . . . . . . 5771 1 142 . 1 1 24 24 PRO HD2 H 1 3.70 . . 2 . . . . . . . . . 5771 1 143 . 1 1 25 25 HIS N N 15 115.7 . . 1 . . . . . . . . . 5771 1 144 . 1 1 25 25 HIS H H 1 8.41 . . 1 . . . . . . . . . 5771 1 145 . 1 1 25 25 HIS HA H 1 4.49 . . 1 . . . . . . . . . 5771 1 146 . 1 1 25 25 HIS HB2 H 1 3.31 . . 1 . . . . . . . . . 5771 1 147 . 1 1 25 25 HIS HB3 H 1 3.31 . . 1 . . . . . . . . . 5771 1 148 . 1 1 26 26 VAL N N 15 117.8 . . 1 . . . . . . . . . 5771 1 149 . 1 1 26 26 VAL H H 1 7.41 . . 1 . . . . . . . . . 5771 1 150 . 1 1 26 26 VAL HA H 1 4.28 . . 1 . . . . . . . . . 5771 1 151 . 1 1 26 26 VAL HB H 1 1.89 . . 1 . . . . . . . . . 5771 1 152 . 1 1 26 26 VAL HG11 H 1 1.04 . . 1 . . . . . . . . . 5771 1 153 . 1 1 26 26 VAL HG12 H 1 1.04 . . 1 . . . . . . . . . 5771 1 154 . 1 1 26 26 VAL HG13 H 1 1.04 . . 1 . . . . . . . . . 5771 1 155 . 1 1 26 26 VAL HG21 H 1 1.04 . . 1 . . . . . . . . . 5771 1 156 . 1 1 26 26 VAL HG22 H 1 1.04 . . 1 . . . . . . . . . 5771 1 157 . 1 1 26 26 VAL HG23 H 1 1.04 . . 1 . . . . . . . . . 5771 1 158 . 1 1 27 27 THR N N 15 114.5 . . 1 . . . . . . . . . 5771 1 159 . 1 1 27 27 THR H H 1 7.67 . . 1 . . . . . . . . . 5771 1 160 . 1 1 27 27 THR HA H 1 4.66 . . 1 . . . . . . . . . 5771 1 161 . 1 1 27 27 THR HB H 1 4.30 . . 1 . . . . . . . . . 5771 1 162 . 1 1 27 27 THR HG21 H 1 1.06 . . 1 . . . . . . . . . 5771 1 163 . 1 1 27 27 THR HG22 H 1 1.06 . . 1 . . . . . . . . . 5771 1 164 . 1 1 27 27 THR HG23 H 1 1.06 . . 1 . . . . . . . . . 5771 1 165 . 1 1 28 28 PRO HA H 1 3.25 . . 1 . . . . . . . . . 5771 1 166 . 1 1 28 28 PRO HD2 H 1 3.60 . . 2 . . . . . . . . . 5771 1 167 . 1 1 29 29 LYS N N 15 115.7 . . 1 . . . . . . . . . 5771 1 168 . 1 1 29 29 LYS H H 1 7.67 . . 1 . . . . . . . . . 5771 1 169 . 1 1 29 29 LYS HA H 1 3.90 . . 1 . . . . . . . . . 5771 1 170 . 1 1 29 29 LYS HB2 H 1 1.75 . . 2 . . . . . . . . . 5771 1 171 . 1 1 29 29 LYS HB3 H 1 1.61 . . 2 . . . . . . . . . 5771 1 172 . 1 1 29 29 LYS HG2 H 1 1.35 . . 1 . . . . . . . . . 5771 1 173 . 1 1 29 29 LYS HG3 H 1 1.35 . . 1 . . . . . . . . . 5771 1 174 . 1 1 30 30 GLU N N 15 119.5 . . 1 . . . . . . . . . 5771 1 175 . 1 1 30 30 GLU H H 1 7.47 . . 1 . . . . . . . . . 5771 1 176 . 1 1 30 30 GLU HA H 1 3.98 . . 1 . . . . . . . . . 5771 1 177 . 1 1 30 30 GLU HB2 H 1 2.08 . . 2 . . . . . . . . . 5771 1 178 . 1 1 30 30 GLU HB3 H 1 1.88 . . 2 . . . . . . . . . 5771 1 179 . 1 1 30 30 GLU HG2 H 1 2.23 . . 1 . . . . . . . . . 5771 1 180 . 1 1 30 30 GLU HG3 H 1 2.23 . . 1 . . . . . . . . . 5771 1 181 . 1 1 31 31 CYS N N 15 118.0 . . 1 . . . . . . . . . 5771 1 182 . 1 1 31 31 CYS H H 1 8.38 . . 1 . . . . . . . . . 5771 1 183 . 1 1 31 31 CYS HA H 1 3.89 . . 1 . . . . . . . . . 5771 1 184 . 1 1 31 31 CYS HB2 H 1 3.36 . . 2 . . . . . . . . . 5771 1 185 . 1 1 31 31 CYS HB3 H 1 3.10 . . 2 . . . . . . . . . 5771 1 186 . 1 1 32 32 ASN N N 15 117.4 . . 1 . . . . . . . . . 5771 1 187 . 1 1 32 32 ASN H H 1 8.21 . . 1 . . . . . . . . . 5771 1 188 . 1 1 32 32 ASN HA H 1 4.87 . . 1 . . . . . . . . . 5771 1 189 . 1 1 32 32 ASN HB2 H 1 3.89 . . 2 . . . . . . . . . 5771 1 190 . 1 1 32 32 ASN HB3 H 1 2.78 . . 2 . . . . . . . . . 5771 1 191 . 1 1 32 32 ASN ND2 N 15 109.7 . . 1 . . . . . . . . . 5771 1 192 . 1 1 32 32 ASN HD21 H 1 7.75 . . 2 . . . . . . . . . 5771 1 193 . 1 1 32 32 ASN HD22 H 1 7.12 . . 2 . . . . . . . . . 5771 1 194 . 1 1 33 33 ASN N N 15 121.3 . . 1 . . . . . . . . . 5771 1 195 . 1 1 33 33 ASN H H 1 8.55 . . 1 . . . . . . . . . 5771 1 196 . 1 1 33 33 ASN HA H 1 4.49 . . 1 . . . . . . . . . 5771 1 197 . 1 1 33 33 ASN HB2 H 1 2.95 . . 2 . . . . . . . . . 5771 1 198 . 1 1 33 33 ASN HB3 H 1 2.83 . . 2 . . . . . . . . . 5771 1 199 . 1 1 33 33 ASN ND2 N 15 110.6 . . 1 . . . . . . . . . 5771 1 200 . 1 1 33 33 ASN HD21 H 1 7.49 . . 2 . . . . . . . . . 5771 1 201 . 1 1 33 33 ASN HD22 H 1 6.70 . . 2 . . . . . . . . . 5771 1 202 . 1 1 34 34 ARG N N 15 117.5 . . 1 . . . . . . . . . 5771 1 203 . 1 1 34 34 ARG H H 1 7.44 . . 1 . . . . . . . . . 5771 1 204 . 1 1 34 34 ARG HA H 1 4.32 . . 1 . . . . . . . . . 5771 1 205 . 1 1 34 34 ARG HB2 H 1 2.06 . . 2 . . . . . . . . . 5771 1 206 . 1 1 34 34 ARG HB3 H 1 1.80 . . 2 . . . . . . . . . 5771 1 207 . 1 1 34 34 ARG HG2 H 1 1.65 . . 2 . . . . . . . . . 5771 1 208 . 1 1 34 34 ARG HG3 H 1 1.51 . . 2 . . . . . . . . . 5771 1 209 . 1 1 34 34 ARG HD2 H 1 2.72 . . 1 . . . . . . . . . 5771 1 210 . 1 1 34 34 ARG HD3 H 1 2.72 . . 1 . . . . . . . . . 5771 1 211 . 1 1 35 35 GLY N N 15 107.2 . . 1 . . . . . . . . . 5771 1 212 . 1 1 35 35 GLY H H 1 8.05 . . 1 . . . . . . . . . 5771 1 213 . 1 1 35 35 GLY HA2 H 1 4.12 . . 2 . . . . . . . . . 5771 1 214 . 1 1 35 35 GLY HA3 H 1 3.71 . . 2 . . . . . . . . . 5771 1 215 . 1 1 36 36 CYS N N 15 117.0 . . 1 . . . . . . . . . 5771 1 216 . 1 1 36 36 CYS H H 1 7.59 . . 1 . . . . . . . . . 5771 1 217 . 1 1 36 36 CYS HA H 1 4.64 . . 1 . . . . . . . . . 5771 1 218 . 1 1 37 37 CYS N N 15 120.3 . . 1 . . . . . . . . . 5771 1 219 . 1 1 37 37 CYS H H 1 8.55 . . 1 . . . . . . . . . 5771 1 220 . 1 1 37 37 CYS HA H 1 4.12 . . 1 . . . . . . . . . 5771 1 221 . 1 1 37 37 CYS HB2 H 1 2.17 . . 2 . . . . . . . . . 5771 1 222 . 1 1 37 37 CYS HB3 H 1 1.03 . . 2 . . . . . . . . . 5771 1 223 . 1 1 38 38 PHE N N 15 121.8 . . 1 . . . . . . . . . 5771 1 224 . 1 1 38 38 PHE H H 1 8.50 . . 1 . . . . . . . . . 5771 1 225 . 1 1 38 38 PHE HA H 1 5.99 . . 1 . . . . . . . . . 5771 1 226 . 1 1 38 38 PHE HB2 H 1 3.08 . . 2 . . . . . . . . . 5771 1 227 . 1 1 38 38 PHE HB3 H 1 2.64 . . 2 . . . . . . . . . 5771 1 228 . 1 1 38 38 PHE HD1 H 1 7.12 . . 1 . . . . . . . . . 5771 1 229 . 1 1 38 38 PHE HD2 H 1 7.12 . . 1 . . . . . . . . . 5771 1 230 . 1 1 38 38 PHE HE1 H 1 7.38 . . 1 . . . . . . . . . 5771 1 231 . 1 1 38 38 PHE HE2 H 1 7.38 . . 1 . . . . . . . . . 5771 1 232 . 1 1 39 39 ASP N N 15 128.3 . . 1 . . . . . . . . . 5771 1 233 . 1 1 39 39 ASP H H 1 9.08 . . 1 . . . . . . . . . 5771 1 234 . 1 1 39 39 ASP HA H 1 4.54 . . 1 . . . . . . . . . 5771 1 235 . 1 1 39 39 ASP HB2 H 1 3.04 . . 2 . . . . . . . . . 5771 1 236 . 1 1 39 39 ASP HB3 H 1 2.85 . . 2 . . . . . . . . . 5771 1 237 . 1 1 41 41 ARG N N 15 120.2 . . 1 . . . . . . . . . 5771 1 238 . 1 1 41 41 ARG H H 1 7.76 . . 1 . . . . . . . . . 5771 1 239 . 1 1 41 41 ARG HA H 1 3.84 . . 1 . . . . . . . . . 5771 1 240 . 1 1 41 41 ARG HB2 H 1 1.92 . . 1 . . . . . . . . . 5771 1 241 . 1 1 41 41 ARG HB3 H 1 1.92 . . 1 . . . . . . . . . 5771 1 242 . 1 1 41 41 ARG HG2 H 1 1.80 . . 2 . . . . . . . . . 5771 1 243 . 1 1 41 41 ARG HG3 H 1 1.72 . . 2 . . . . . . . . . 5771 1 244 . 1 1 41 41 ARG HD2 H 1 3.16 . . 1 . . . . . . . . . 5771 1 245 . 1 1 41 41 ARG HD3 H 1 3.16 . . 1 . . . . . . . . . 5771 1 246 . 1 1 42 42 ILE N N 15 119.5 . . 1 . . . . . . . . . 5771 1 247 . 1 1 42 42 ILE H H 1 8.09 . . 1 . . . . . . . . . 5771 1 248 . 1 1 42 42 ILE HA H 1 4.63 . . 1 . . . . . . . . . 5771 1 249 . 1 1 42 42 ILE HB H 1 1.67 . . 1 . . . . . . . . . 5771 1 250 . 1 1 42 42 ILE HG21 H 1 0.86 . . 1 . . . . . . . . . 5771 1 251 . 1 1 42 42 ILE HG22 H 1 0.86 . . 1 . . . . . . . . . 5771 1 252 . 1 1 42 42 ILE HG23 H 1 0.86 . . 1 . . . . . . . . . 5771 1 253 . 1 1 42 42 ILE HG12 H 1 1.37 . . 2 . . . . . . . . . 5771 1 254 . 1 1 42 42 ILE HG13 H 1 0.97 . . 2 . . . . . . . . . 5771 1 255 . 1 1 42 42 ILE HD11 H 1 0.70 . . 1 . . . . . . . . . 5771 1 256 . 1 1 42 42 ILE HD12 H 1 0.70 . . 1 . . . . . . . . . 5771 1 257 . 1 1 42 42 ILE HD13 H 1 0.70 . . 1 . . . . . . . . . 5771 1 258 . 1 1 43 43 PRO HA H 1 4.77 . . 1 . . . . . . . . . 5771 1 259 . 1 1 43 43 PRO HB2 H 1 2.41 . . 2 . . . . . . . . . 5771 1 260 . 1 1 43 43 PRO HB3 H 1 2.01 . . 2 . . . . . . . . . 5771 1 261 . 1 1 43 43 PRO HG2 H 1 2.10 . . 2 . . . . . . . . . 5771 1 262 . 1 1 44 44 GLY N N 15 107.7 . . 1 . . . . . . . . . 5771 1 263 . 1 1 44 44 GLY H H 1 8.71 . . 1 . . . . . . . . . 5771 1 264 . 1 1 44 44 GLY HA2 H 1 3.99 . . 2 . . . . . . . . . 5771 1 265 . 1 1 44 44 GLY HA3 H 1 3.64 . . 2 . . . . . . . . . 5771 1 266 . 1 1 45 45 VAL N N 15 113.7 . . 1 . . . . . . . . . 5771 1 267 . 1 1 45 45 VAL H H 1 7.12 . . 1 . . . . . . . . . 5771 1 268 . 1 1 45 45 VAL HA H 1 4.68 . . 1 . . . . . . . . . 5771 1 269 . 1 1 45 45 VAL HG11 H 1 0.81 . . 2 . . . . . . . . . 5771 1 270 . 1 1 45 45 VAL HG12 H 1 0.81 . . 2 . . . . . . . . . 5771 1 271 . 1 1 45 45 VAL HG13 H 1 0.81 . . 2 . . . . . . . . . 5771 1 272 . 1 1 45 45 VAL HG21 H 1 0.67 . . 2 . . . . . . . . . 5771 1 273 . 1 1 45 45 VAL HG22 H 1 0.67 . . 2 . . . . . . . . . 5771 1 274 . 1 1 45 45 VAL HG23 H 1 0.67 . . 2 . . . . . . . . . 5771 1 275 . 1 1 46 46 PRO HA H 1 4.17 . . 1 . . . . . . . . . 5771 1 276 . 1 1 46 46 PRO HB2 H 1 2.34 . . 2 . . . . . . . . . 5771 1 277 . 1 1 46 46 PRO HB3 H 1 1.63 . . 2 . . . . . . . . . 5771 1 278 . 1 1 46 46 PRO HG2 H 1 1.92 . . 2 . . . . . . . . . 5771 1 279 . 1 1 46 46 PRO HG3 H 1 1.85 . . 2 . . . . . . . . . 5771 1 280 . 1 1 46 46 PRO HD2 H 1 3.75 . . 2 . . . . . . . . . 5771 1 281 . 1 1 46 46 PRO HD3 H 1 3.38 . . 2 . . . . . . . . . 5771 1 282 . 1 1 47 47 TRP N N 15 124.1 . . 1 . . . . . . . . . 5771 1 283 . 1 1 47 47 TRP H H 1 8.16 . . 1 . . . . . . . . . 5771 1 284 . 1 1 47 47 TRP HA H 1 5.06 . . 1 . . . . . . . . . 5771 1 285 . 1 1 47 47 TRP NE1 N 15 126.9 . . 1 . . . . . . . . . 5771 1 286 . 1 1 47 47 TRP HD1 H 1 7.12 . . 1 . . . . . . . . . 5771 1 287 . 1 1 47 47 TRP HE3 H 1 7.73 . . 1 . . . . . . . . . 5771 1 288 . 1 1 47 47 TRP HE1 H 1 9.72 . . 1 . . . . . . . . . 5771 1 289 . 1 1 47 47 TRP HZ3 H 1 7.31 . . 1 . . . . . . . . . 5771 1 290 . 1 1 47 47 TRP HZ2 H 1 7.44 . . 1 . . . . . . . . . 5771 1 291 . 1 1 48 48 CYS N N 15 118.3 . . 1 . . . . . . . . . 5771 1 292 . 1 1 48 48 CYS H H 1 8.47 . . 1 . . . . . . . . . 5771 1 293 . 1 1 48 48 CYS HA H 1 6.04 . . 1 . . . . . . . . . 5771 1 294 . 1 1 48 48 CYS HB2 H 1 3.55 . . 2 . . . . . . . . . 5771 1 295 . 1 1 48 48 CYS HB3 H 1 2.75 . . 2 . . . . . . . . . 5771 1 296 . 1 1 49 49 PHE N N 15 124.7 . . 1 . . . . . . . . . 5771 1 297 . 1 1 49 49 PHE H H 1 9.15 . . 1 . . . . . . . . . 5771 1 298 . 1 1 49 49 PHE HA H 1 5.84 . . 1 . . . . . . . . . 5771 1 299 . 1 1 49 49 PHE HB2 H 1 3.11 . . 2 . . . . . . . . . 5771 1 300 . 1 1 49 49 PHE HB3 H 1 2.54 . . 2 . . . . . . . . . 5771 1 301 . 1 1 49 49 PHE HD1 H 1 7.30 . . 1 . . . . . . . . . 5771 1 302 . 1 1 49 49 PHE HD2 H 1 6.86 . . 1 . . . . . . . . . 5771 1 303 . 1 1 50 50 LYS N N 15 121.6 . . 1 . . . . . . . . . 5771 1 304 . 1 1 50 50 LYS H H 1 8.42 . . 1 . . . . . . . . . 5771 1 305 . 1 1 50 50 LYS HA H 1 4.53 . . 1 . . . . . . . . . 5771 1 306 . 1 1 50 50 LYS HB2 H 1 2.00 . . 1 . . . . . . . . . 5771 1 307 . 1 1 50 50 LYS HB3 H 1 2.00 . . 1 . . . . . . . . . 5771 1 308 . 1 1 50 50 LYS HG2 H 1 1.59 . . 1 . . . . . . . . . 5771 1 309 . 1 1 50 50 LYS HG3 H 1 1.59 . . 1 . . . . . . . . . 5771 1 310 . 1 1 50 50 LYS HD2 H 1 1.78 . . 1 . . . . . . . . . 5771 1 311 . 1 1 50 50 LYS HD3 H 1 1.78 . . 1 . . . . . . . . . 5771 1 312 . 1 1 50 50 LYS HE2 H 1 3.11 . . 1 . . . . . . . . . 5771 1 313 . 1 1 50 50 LYS HE3 H 1 3.11 . . 1 . . . . . . . . . 5771 1 314 . 1 1 51 51 PRO HA H 1 4.76 . . 1 . . . . . . . . . 5771 1 315 . 1 1 51 51 PRO HD2 H 1 3.84 . . 2 . . . . . . . . . 5771 1 316 . 1 1 51 51 PRO HD3 H 1 3.73 . . 2 . . . . . . . . . 5771 1 317 . 1 1 52 52 LEU N N 15 120.0 . . 1 . . . . . . . . . 5771 1 318 . 1 1 52 52 LEU H H 1 8.61 . . 1 . . . . . . . . . 5771 1 319 . 1 1 52 52 LEU HA H 1 4.21 . . 1 . . . . . . . . . 5771 1 320 . 1 1 52 52 LEU HB2 H 1 1.77 . . 1 . . . . . . . . . 5771 1 321 . 1 1 52 52 LEU HB3 H 1 1.77 . . 1 . . . . . . . . . 5771 1 322 . 1 1 52 52 LEU HD11 H 1 0.95 . . 1 . . . . . . . . . 5771 1 323 . 1 1 52 52 LEU HD12 H 1 0.95 . . 1 . . . . . . . . . 5771 1 324 . 1 1 52 52 LEU HD13 H 1 0.95 . . 1 . . . . . . . . . 5771 1 325 . 1 1 52 52 LEU HD21 H 1 0.95 . . 1 . . . . . . . . . 5771 1 326 . 1 1 52 52 LEU HD22 H 1 0.95 . . 1 . . . . . . . . . 5771 1 327 . 1 1 52 52 LEU HD23 H 1 0.95 . . 1 . . . . . . . . . 5771 1 328 . 1 1 53 53 GLN N N 15 122.5 . . 1 . . . . . . . . . 5771 1 329 . 1 1 53 53 GLN H H 1 8.38 . . 1 . . . . . . . . . 5771 1 330 . 1 1 53 53 GLN HA H 1 4.27 . . 1 . . . . . . . . . 5771 1 331 . 1 1 53 53 GLN HB2 H 1 2.03 . . 2 . . . . . . . . . 5771 1 332 . 1 1 53 53 GLN HB3 H 1 1.89 . . 2 . . . . . . . . . 5771 1 333 . 1 1 53 53 GLN HG2 H 1 2.38 . . 2 . . . . . . . . . 5771 1 334 . 1 1 53 53 GLN HG3 H 1 2.23 . . 2 . . . . . . . . . 5771 1 335 . 1 1 53 53 GLN NE2 N 15 112.6 . . 1 . . . . . . . . . 5771 1 336 . 1 1 53 53 GLN HE21 H 1 7.52 . . 2 . . . . . . . . . 5771 1 337 . 1 1 53 53 GLN HE22 H 1 6.83 . . 2 . . . . . . . . . 5771 1 338 . 1 1 54 54 GLU N N 15 120.9 . . 1 . . . . . . . . . 5771 1 339 . 1 1 54 54 GLU H H 1 8.34 . . 1 . . . . . . . . . 5771 1 340 . 1 1 54 54 GLU HA H 1 4.29 . . 1 . . . . . . . . . 5771 1 341 . 1 1 54 54 GLU HB2 H 1 2.09 . . 2 . . . . . . . . . 5771 1 342 . 1 1 54 54 GLU HB3 H 1 1.97 . . 2 . . . . . . . . . 5771 1 343 . 1 1 55 55 ALA N N 15 125.3 . . 1 . . . . . . . . . 5771 1 344 . 1 1 55 55 ALA H H 1 8.27 . . 1 . . . . . . . . . 5771 1 345 . 1 1 55 55 ALA HA H 1 4.28 . . 1 . . . . . . . . . 5771 1 346 . 1 1 55 55 ALA HB1 H 1 1.33 . . 1 . . . . . . . . . 5771 1 347 . 1 1 55 55 ALA HB2 H 1 1.33 . . 1 . . . . . . . . . 5771 1 348 . 1 1 55 55 ALA HB3 H 1 1.33 . . 1 . . . . . . . . . 5771 1 349 . 1 1 56 56 GLU N N 15 121.2 . . 1 . . . . . . . . . 5771 1 350 . 1 1 56 56 GLU H H 1 8.48 . . 1 . . . . . . . . . 5771 1 351 . 1 1 57 57 CYS N N 15 120.1 . . 1 . . . . . . . . . 5771 1 352 . 1 1 57 57 CYS H H 1 8.38 . . 1 . . . . . . . . . 5771 1 353 . 1 1 57 57 CYS HA H 1 4.67 . . 1 . . . . . . . . . 5771 1 354 . 1 1 57 57 CYS HB2 H 1 3.06 . . 2 . . . . . . . . . 5771 1 355 . 1 1 57 57 CYS HB3 H 1 2.94 . . 2 . . . . . . . . . 5771 1 356 . 1 1 58 58 THR N N 15 116.5 . . 1 . . . . . . . . . 5771 1 357 . 1 1 58 58 THR H H 1 8.11 . . 1 . . . . . . . . . 5771 1 358 . 1 1 58 58 THR HA H 1 4.34 . . 1 . . . . . . . . . 5771 1 359 . 1 1 58 58 THR HB H 1 4.13 . . 1 . . . . . . . . . 5771 1 360 . 1 1 58 58 THR HG21 H 1 1.13 . . 1 . . . . . . . . . 5771 1 361 . 1 1 58 58 THR HG22 H 1 1.13 . . 1 . . . . . . . . . 5771 1 362 . 1 1 58 58 THR HG23 H 1 1.13 . . 1 . . . . . . . . . 5771 1 363 . 1 1 59 59 PHE N N 15 127.6 . . 1 . . . . . . . . . 5771 1 364 . 1 1 59 59 PHE H H 1 7.75 . . 1 . . . . . . . . . 5771 1 365 . 1 1 59 59 PHE HA H 1 4.44 . . 1 . . . . . . . . . 5771 1 366 . 1 1 59 59 PHE HB2 H 1 3.13 . . 2 . . . . . . . . . 5771 1 367 . 1 1 59 59 PHE HB3 H 1 2.91 . . 2 . . . . . . . . . 5771 1 stop_ save_