data_4728 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4728 _Entry.Title ; 1H assignments of the EGF-like module 3 from vitamin K-dependent protein S ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-04-28 _Entry.Accession_date 2000-05-01 _Entry.Last_release_date 2000-05-01 _Entry.Original_release_date 2000-05-01 _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 Andreas Muranyi . . . . 4728 2 Johan Evenas . . . . 4728 3 Yvonne Stenberg . . . . 4728 4 Johan Stenflo . . . . 4728 5 Torbjorn Drakenberg . . . . 4728 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4728 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 514 4728 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 . . 2000-05-11 . original BMRB . 4728 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4728 _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 ; 1H, 15N and 13C assignments and secondary structure of the EGF-like module pair 3-4 from vitamin K-dependent protein S ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _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 Andreas Muranyi . . . . 4728 1 2 Johan Evenas . . . . 4728 1 3 Yvonne Stenberg . . . . 4728 1 4 Johan Stenflo . . . . 4728 1 5 Torbjorn Drakenberg . . . . 4728 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_pS_EGF_3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_pS_EGF_3 _Assembly.Entry_ID 4728 _Assembly.ID 1 _Assembly.Name 'EGF 3 module from human vitamin K-dependent protein S' _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_ _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 'pS EGF 3' 1 $pS_EGF_3 . . yes native . . . . . 4728 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 dilsulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 4728 1 2 dilsulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 4728 1 3 dilsulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 4728 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'EGF 3 module from human vitamin K-dependent protein S' system 4728 1 'pS EGF 3' abbreviation 4728 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID anticoagulant 4728 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pS_EGF_3 _Entity.Sf_category entity _Entity.Sf_framecode pS_EGF_3 _Entity.Entry_ID 4728 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'EGF 3 module from human vitamin K-dependent protein S' _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 ; KDVDECSLKPSICGTAVCKN IPGDFECECPEGYRYNLKSK SCEDI ; _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 45 _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 ; The sequence of the protein in this study comprises residues 159-203 of human protein S. In the wild-type protein residue 178 is a beta-hydroxylated aspargine (Hyn). The protein used in this study was synthesised with Asn in position 178. ; _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 BMRB 4729 . 'EGF-like module pair 3-4 from human vitamin K-dependent protein S' . . . . . 100.00 89 100.00 100.00 1.29e-17 . . . . 4728 1 2 no PDB 1Z6C . 'Solution Structure Of An Egf Pair (Egf34) From Vitamin K- Dependent Protein S' . . . . . 100.00 87 100.00 100.00 1.48e-17 . . . . 4728 1 3 no DBJ BAF85683 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 676 100.00 100.00 1.03e-18 . . . . 4728 1 4 no EMBL CAA68687 . 'preproprotein S [Homo sapiens]' . . . . . 100.00 676 100.00 100.00 1.03e-18 . . . . 4728 1 5 no GenBank AAA36479 . 'S plasma protein' . . . . . 100.00 676 100.00 100.00 9.68e-19 . . . . 4728 1 6 no GenBank AAA60180 . 'protein S alpha [Homo sapiens]' . . . . . 100.00 650 100.00 100.00 9.68e-19 . . . . 4728 1 7 no GenBank AAA60357 . 'S protein' . . . . . 100.00 676 100.00 100.00 1.03e-18 . . . . 4728 1 8 no GenBank AAH15801 . 'PROS1 protein [Homo sapiens]' . . . . . 100.00 676 100.00 100.00 1.03e-18 . . . . 4728 1 9 no GenBank AAP45054 . 'protein S (alpha) [Homo sapiens]' . . . . . 100.00 497 100.00 100.00 2.55e-18 . . . . 4728 1 10 no REF NP_000304 . 'protein S, alpha [Homo sapiens]' . . . . . 100.00 676 100.00 100.00 1.03e-18 . . . . 4728 1 11 no REF XP_516603 . 'PREDICTED: protein S (alpha) [Pan troglodytes]' . . . . . 100.00 813 100.00 100.00 8.26e-19 . . . . 4728 1 12 no SWISS-PROT P07225 . 'Vitamin K-dependent protein S precursor' . . . . . 100.00 676 100.00 100.00 1.03e-18 . . . . 4728 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'EGF 3 module from human vitamin K-dependent protein S' common 4728 1 'pS EGF 3' abbreviation 4728 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 1 159 LYS . 4728 1 2 160 ASP . 4728 1 3 161 VAL . 4728 1 4 162 ASP . 4728 1 5 163 GLU . 4728 1 6 164 CYS . 4728 1 7 165 SER . 4728 1 8 166 LEU . 4728 1 9 167 LYS . 4728 1 10 168 PRO . 4728 1 11 169 SER . 4728 1 12 170 ILE . 4728 1 13 171 CYS . 4728 1 14 172 GLY . 4728 1 15 173 THR . 4728 1 16 174 ALA . 4728 1 17 175 VAL . 4728 1 18 176 CYS . 4728 1 19 177 LYS . 4728 1 20 178 ASN . 4728 1 21 179 ILE . 4728 1 22 180 PRO . 4728 1 23 181 GLY . 4728 1 24 182 ASP . 4728 1 25 183 PHE . 4728 1 26 184 GLU . 4728 1 27 185 CYS . 4728 1 28 186 GLU . 4728 1 29 187 CYS . 4728 1 30 188 PRO . 4728 1 31 189 GLU . 4728 1 32 190 GLY . 4728 1 33 191 TYR . 4728 1 34 192 ARG . 4728 1 35 193 TYR . 4728 1 36 194 ASN . 4728 1 37 195 LEU . 4728 1 38 196 LYS . 4728 1 39 197 SER . 4728 1 40 198 LYS . 4728 1 41 199 SER . 4728 1 42 200 CYS . 4728 1 43 201 GLU . 4728 1 44 202 ASP . 4728 1 45 203 ILE . 4728 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 . LYS 1 1 4728 1 . ASP 2 2 4728 1 . VAL 3 3 4728 1 . ASP 4 4 4728 1 . GLU 5 5 4728 1 . CYS 6 6 4728 1 . SER 7 7 4728 1 . LEU 8 8 4728 1 . LYS 9 9 4728 1 . PRO 10 10 4728 1 . SER 11 11 4728 1 . ILE 12 12 4728 1 . CYS 13 13 4728 1 . GLY 14 14 4728 1 . THR 15 15 4728 1 . ALA 16 16 4728 1 . VAL 17 17 4728 1 . CYS 18 18 4728 1 . LYS 19 19 4728 1 . ASN 20 20 4728 1 . ILE 21 21 4728 1 . PRO 22 22 4728 1 . GLY 23 23 4728 1 . ASP 24 24 4728 1 . PHE 25 25 4728 1 . GLU 26 26 4728 1 . CYS 27 27 4728 1 . GLU 28 28 4728 1 . CYS 29 29 4728 1 . PRO 30 30 4728 1 . GLU 31 31 4728 1 . GLY 32 32 4728 1 . TYR 33 33 4728 1 . ARG 34 34 4728 1 . TYR 35 35 4728 1 . ASN 36 36 4728 1 . LEU 37 37 4728 1 . LYS 38 38 4728 1 . SER 39 39 4728 1 . LYS 40 40 4728 1 . SER 41 41 4728 1 . CYS 42 42 4728 1 . GLU 43 43 4728 1 . ASP 44 44 4728 1 . ILE 45 45 4728 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 4728 _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 $pS_EGF_3 . 9606 . . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 4728 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 4728 _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 $pS_EGF_3 . 'chemical synthesis' . . . . . . . . . . . . . . . . 4728 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4728 _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 'EGF 3 module from human vitamin K-dependent protein S' . . . 1 $pS_EGF_3 . . 2 . . mM . . . . 4728 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4728 _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 6.0 0.1 n/a 4728 1 temperature 309 1 K 4728 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4728 _Software.ID 1 _Software.Type . _Software.Name FELIX _Software.Version 98.0 _Software.DOI . _Software.Details . 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 4728 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-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 4728 _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 Unity-Inova . 600 . . . 4728 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 4728 _Experiment_list.ID 1 _Experiment_list.Details ; 1H NOESY, with mixing times 80 and 150 ms. 1H TOCSY, with DIPSI isotropic mixing times of 40 and 110 ms. ; 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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4728 1 2 '1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4728 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 4728 _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 . . . . . 4728 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_pS_EGF_3_major_form _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode pS_EGF_3_major_form _Assigned_chem_shift_list.Entry_ID 4728 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 'Major form, in which the Lys 167 - Pro 168 peptide bond is trans.' _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 NOESY' 1 $sample_1 . 4728 1 2 '1H TOCSY' 1 $sample_1 . 4728 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 LYS H H 1 8.54 0.015 . 1 . . . . . . . . . 4728 1 2 . 1 1 1 1 LYS HA H 1 4.31 0.015 . 1 . . . . . . . . . 4728 1 3 . 1 1 1 1 LYS HB2 H 1 1.81 0.015 . 1 . . . . . . . . . 4728 1 4 . 1 1 1 1 LYS HB3 H 1 1.81 0.015 . 1 . . . . . . . . . 4728 1 5 . 1 1 3 3 VAL H H 1 8.05 0.015 . 1 . . . . . . . . . 4728 1 6 . 1 1 3 3 VAL HA H 1 4.09 0.015 . 1 . . . . . . . . . 4728 1 7 . 1 1 3 3 VAL HB H 1 2.02 0.015 . 1 . . . . . . . . . 4728 1 8 . 1 1 3 3 VAL HG11 H 1 0.86 0.015 . 2 . . . . . . . . . 4728 1 9 . 1 1 3 3 VAL HG12 H 1 0.86 0.015 . 2 . . . . . . . . . 4728 1 10 . 1 1 3 3 VAL HG13 H 1 0.86 0.015 . 2 . . . . . . . . . 4728 1 11 . 1 1 3 3 VAL HG21 H 1 0.91 0.015 . 2 . . . . . . . . . 4728 1 12 . 1 1 3 3 VAL HG22 H 1 0.91 0.015 . 2 . . . . . . . . . 4728 1 13 . 1 1 3 3 VAL HG23 H 1 0.91 0.015 . 2 . . . . . . . . . 4728 1 14 . 1 1 4 4 ASP H H 1 8.27 0.015 . 1 . . . . . . . . . 4728 1 15 . 1 1 4 4 ASP HB2 H 1 2.59 0.015 . 2 . . . . . . . . . 4728 1 16 . 1 1 4 4 ASP HB3 H 1 2.80 0.015 . 2 . . . . . . . . . 4728 1 17 . 1 1 5 5 GLU H H 1 8.51 0.015 . 1 . . . . . . . . . 4728 1 18 . 1 1 5 5 GLU HA H 1 4.01 0.015 . 1 . . . . . . . . . 4728 1 19 . 1 1 5 5 GLU HB2 H 1 1.95 0.015 . 1 . . . . . . . . . 4728 1 20 . 1 1 5 5 GLU HB3 H 1 1.95 0.015 . 1 . . . . . . . . . 4728 1 21 . 1 1 5 5 GLU HG2 H 1 2.27 0.015 . 1 . . . . . . . . . 4728 1 22 . 1 1 5 5 GLU HG3 H 1 2.27 0.015 . 1 . . . . . . . . . 4728 1 23 . 1 1 6 6 CYS H H 1 8.44 0.015 . 1 . . . . . . . . . 4728 1 24 . 1 1 6 6 CYS HA H 1 4.16 0.015 . 1 . . . . . . . . . 4728 1 25 . 1 1 6 6 CYS HB2 H 1 2.95 0.015 . 1 . . . . . . . . . 4728 1 26 . 1 1 6 6 CYS HB3 H 1 2.95 0.015 . 1 . . . . . . . . . 4728 1 27 . 1 1 7 7 SER H H 1 7.76 0.015 . 1 . . . . . . . . . 4728 1 28 . 1 1 7 7 SER HA H 1 4.25 0.015 . 1 . . . . . . . . . 4728 1 29 . 1 1 7 7 SER HB2 H 1 3.82 0.015 . 1 . . . . . . . . . 4728 1 30 . 1 1 7 7 SER HB3 H 1 3.82 0.015 . 1 . . . . . . . . . 4728 1 31 . 1 1 8 8 LEU H H 1 7.45 0.015 . 1 . . . . . . . . . 4728 1 32 . 1 1 8 8 LEU HA H 1 4.20 0.015 . 1 . . . . . . . . . 4728 1 33 . 1 1 8 8 LEU HB2 H 1 1.58 0.015 . 2 . . . . . . . . . 4728 1 34 . 1 1 8 8 LEU HB3 H 1 1.73 0.015 . 2 . . . . . . . . . 4728 1 35 . 1 1 8 8 LEU HG H 1 1.67 0.015 . 1 . . . . . . . . . 4728 1 36 . 1 1 8 8 LEU HD11 H 1 0.83 0.015 . 2 . . . . . . . . . 4728 1 37 . 1 1 8 8 LEU HD12 H 1 0.83 0.015 . 2 . . . . . . . . . 4728 1 38 . 1 1 8 8 LEU HD13 H 1 0.83 0.015 . 2 . . . . . . . . . 4728 1 39 . 1 1 8 8 LEU HD21 H 1 0.86 0.015 . 2 . . . . . . . . . 4728 1 40 . 1 1 8 8 LEU HD22 H 1 0.86 0.015 . 2 . . . . . . . . . 4728 1 41 . 1 1 8 8 LEU HD23 H 1 0.86 0.015 . 2 . . . . . . . . . 4728 1 42 . 1 1 9 9 LYS H H 1 7.44 0.015 . 1 . . . . . . . . . 4728 1 43 . 1 1 9 9 LYS HA H 1 4.68 0.015 . 1 . . . . . . . . . 4728 1 44 . 1 1 9 9 LYS HB2 H 1 1.50 0.015 . 4 . . . . . . . . . 4728 1 45 . 1 1 9 9 LYS HB3 H 1 1.50 0.015 . 4 . . . . . . . . . 4728 1 46 . 1 1 9 9 LYS HG2 H 1 1.26 0.015 . 1 . . . . . . . . . 4728 1 47 . 1 1 9 9 LYS HG3 H 1 1.26 0.015 . 1 . . . . . . . . . 4728 1 48 . 1 1 9 9 LYS HD2 H 1 1.50 0.015 . 4 . . . . . . . . . 4728 1 49 . 1 1 9 9 LYS HD3 H 1 1.50 0.015 . 4 . . . . . . . . . 4728 1 50 . 1 1 9 9 LYS HE2 H 1 2.92 0.015 . 1 . . . . . . . . . 4728 1 51 . 1 1 9 9 LYS HE3 H 1 2.92 0.015 . 1 . . . . . . . . . 4728 1 52 . 1 1 10 10 PRO HA H 1 4.43 0.015 . 1 . . . . . . . . . 4728 1 53 . 1 1 10 10 PRO HB2 H 1 2.30 0.015 . 1 . . . . . . . . . 4728 1 54 . 1 1 10 10 PRO HB3 H 1 2.30 0.015 . 1 . . . . . . . . . 4728 1 55 . 1 1 10 10 PRO HG2 H 1 1.99 0.015 . 1 . . . . . . . . . 4728 1 56 . 1 1 10 10 PRO HG3 H 1 1.99 0.015 . 1 . . . . . . . . . 4728 1 57 . 1 1 10 10 PRO HD2 H 1 3.48 0.015 . 2 . . . . . . . . . 4728 1 58 . 1 1 10 10 PRO HD3 H 1 3.58 0.015 . 2 . . . . . . . . . 4728 1 59 . 1 1 11 11 SER H H 1 8.38 0.015 . 1 . . . . . . . . . 4728 1 60 . 1 1 11 11 SER HA H 1 4.59 0.015 . 1 . . . . . . . . . 4728 1 61 . 1 1 11 11 SER HB2 H 1 4.01 0.015 . 2 . . . . . . . . . 4728 1 62 . 1 1 11 11 SER HB3 H 1 4.52 0.015 . 2 . . . . . . . . . 4728 1 63 . 1 1 12 12 ILE H H 1 7.75 0.015 . 1 . . . . . . . . . 4728 1 64 . 1 1 12 12 ILE HA H 1 4.02 0.015 . 1 . . . . . . . . . 4728 1 65 . 1 1 12 12 ILE HB H 1 1.79 0.015 . 1 . . . . . . . . . 4728 1 66 . 1 1 12 12 ILE HG12 H 1 1.25 0.015 . 2 . . . . . . . . . 4728 1 67 . 1 1 12 12 ILE HG13 H 1 1.65 0.015 . 2 . . . . . . . . . 4728 1 68 . 1 1 12 12 ILE HG21 H 1 0.97 0.015 . 1 . . . . . . . . . 4728 1 69 . 1 1 12 12 ILE HG22 H 1 0.97 0.015 . 1 . . . . . . . . . 4728 1 70 . 1 1 12 12 ILE HG23 H 1 0.97 0.015 . 1 . . . . . . . . . 4728 1 71 . 1 1 12 12 ILE HD11 H 1 0.64 0.015 . 1 . . . . . . . . . 4728 1 72 . 1 1 12 12 ILE HD12 H 1 0.64 0.015 . 1 . . . . . . . . . 4728 1 73 . 1 1 12 12 ILE HD13 H 1 0.64 0.015 . 1 . . . . . . . . . 4728 1 74 . 1 1 13 13 CYS H H 1 8.43 0.015 . 1 . . . . . . . . . 4728 1 75 . 1 1 13 13 CYS HA H 1 5.11 0.015 . 1 . . . . . . . . . 4728 1 76 . 1 1 13 13 CYS HB2 H 1 2.34 0.015 . 2 . . . . . . . . . 4728 1 77 . 1 1 13 13 CYS HB3 H 1 2.87 0.015 . 2 . . . . . . . . . 4728 1 78 . 1 1 14 14 GLY H H 1 7.94 0.015 . 1 . . . . . . . . . 4728 1 79 . 1 1 14 14 GLY HA2 H 1 3.76 0.015 . 2 . . . . . . . . . 4728 1 80 . 1 1 14 14 GLY HA3 H 1 4.68 0.015 . 2 . . . . . . . . . 4728 1 81 . 1 1 15 15 THR H H 1 8.44 0.015 . 1 . . . . . . . . . 4728 1 82 . 1 1 15 15 THR HA H 1 4.43 0.015 . 1 . . . . . . . . . 4728 1 83 . 1 1 15 15 THR HG21 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 1 84 . 1 1 15 15 THR HG22 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 1 85 . 1 1 15 15 THR HG23 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 1 86 . 1 1 16 16 ALA H H 1 8.24 0.015 . 1 . . . . . . . . . 4728 1 87 . 1 1 16 16 ALA HA H 1 4.56 0.015 . 1 . . . . . . . . . 4728 1 88 . 1 1 16 16 ALA HB1 H 1 1.44 0.015 . 1 . . . . . . . . . 4728 1 89 . 1 1 16 16 ALA HB2 H 1 1.44 0.015 . 1 . . . . . . . . . 4728 1 90 . 1 1 16 16 ALA HB3 H 1 1.44 0.015 . 1 . . . . . . . . . 4728 1 91 . 1 1 17 17 VAL H H 1 7.87 0.015 . 1 . . . . . . . . . 4728 1 92 . 1 1 17 17 VAL HA H 1 4.01 0.015 . 1 . . . . . . . . . 4728 1 93 . 1 1 17 17 VAL HB H 1 1.93 0.015 . 1 . . . . . . . . . 4728 1 94 . 1 1 17 17 VAL HG11 H 1 0.85 0.015 . 2 . . . . . . . . . 4728 1 95 . 1 1 17 17 VAL HG12 H 1 0.85 0.015 . 2 . . . . . . . . . 4728 1 96 . 1 1 17 17 VAL HG13 H 1 0.85 0.015 . 2 . . . . . . . . . 4728 1 97 . 1 1 17 17 VAL HG21 H 1 0.93 0.015 . 2 . . . . . . . . . 4728 1 98 . 1 1 17 17 VAL HG22 H 1 0.93 0.015 . 2 . . . . . . . . . 4728 1 99 . 1 1 17 17 VAL HG23 H 1 0.93 0.015 . 2 . . . . . . . . . 4728 1 100 . 1 1 18 18 CYS H H 1 8.50 0.015 . 1 . . . . . . . . . 4728 1 101 . 1 1 18 18 CYS HA H 1 5.04 0.015 . 1 . . . . . . . . . 4728 1 102 . 1 1 18 18 CYS HB2 H 1 2.59 0.015 . 2 . . . . . . . . . 4728 1 103 . 1 1 18 18 CYS HB3 H 1 3.03 0.015 . 2 . . . . . . . . . 4728 1 104 . 1 1 19 19 LYS HA H 1 4.59 0.015 . 1 . . . . . . . . . 4728 1 105 . 1 1 19 19 LYS HB2 H 1 1.80 0.015 . 1 . . . . . . . . . 4728 1 106 . 1 1 19 19 LYS HB3 H 1 1.80 0.015 . 1 . . . . . . . . . 4728 1 107 . 1 1 19 19 LYS HG2 H 1 1.28 0.015 . 2 . . . . . . . . . 4728 1 108 . 1 1 19 19 LYS HG3 H 1 1.41 0.015 . 2 . . . . . . . . . 4728 1 109 . 1 1 19 19 LYS HD2 H 1 1.65 0.015 . 1 . . . . . . . . . 4728 1 110 . 1 1 19 19 LYS HD3 H 1 1.65 0.015 . 1 . . . . . . . . . 4728 1 111 . 1 1 20 20 ASN H H 1 8.63 0.015 . 1 . . . . . . . . . 4728 1 112 . 1 1 20 20 ASN HA H 1 4.87 0.015 . 1 . . . . . . . . . 4728 1 113 . 1 1 20 20 ASN HB2 H 1 2.70 0.015 . 2 . . . . . . . . . 4728 1 114 . 1 1 20 20 ASN HB3 H 1 2.80 0.015 . 2 . . . . . . . . . 4728 1 115 . 1 1 20 20 ASN HD21 H 1 7.28 0.015 . 2 . . . . . . . . . 4728 1 116 . 1 1 20 20 ASN HD22 H 1 7.41 0.015 . 2 . . . . . . . . . 4728 1 117 . 1 1 21 21 ILE H H 1 7.95 0.015 . 1 . . . . . . . . . 4728 1 118 . 1 1 21 21 ILE HB H 1 1.95 0.015 . 1 . . . . . . . . . 4728 1 119 . 1 1 21 21 ILE HG21 H 1 0.74 0.015 . 1 . . . . . . . . . 4728 1 120 . 1 1 21 21 ILE HG22 H 1 0.74 0.015 . 1 . . . . . . . . . 4728 1 121 . 1 1 21 21 ILE HG23 H 1 0.74 0.015 . 1 . . . . . . . . . 4728 1 122 . 1 1 21 21 ILE HD11 H 1 0.58 0.015 . 1 . . . . . . . . . 4728 1 123 . 1 1 21 21 ILE HD12 H 1 0.58 0.015 . 1 . . . . . . . . . 4728 1 124 . 1 1 21 21 ILE HD13 H 1 0.58 0.015 . 1 . . . . . . . . . 4728 1 125 . 1 1 22 22 PRO HA H 1 4.31 0.015 . 1 . . . . . . . . . 4728 1 126 . 1 1 22 22 PRO HB2 H 1 2.24 0.015 . 2 . . . . . . . . . 4728 1 127 . 1 1 22 22 PRO HB3 H 1 2.13 0.015 . 2 . . . . . . . . . 4728 1 128 . 1 1 22 22 PRO HG2 H 1 1.93 0.015 . 1 . . . . . . . . . 4728 1 129 . 1 1 22 22 PRO HG3 H 1 1.93 0.015 . 1 . . . . . . . . . 4728 1 130 . 1 1 22 22 PRO HD2 H 1 3.54 0.015 . 2 . . . . . . . . . 4728 1 131 . 1 1 22 22 PRO HD3 H 1 3.76 0.015 . 2 . . . . . . . . . 4728 1 132 . 1 1 23 23 GLY H H 1 8.75 0.015 . 1 . . . . . . . . . 4728 1 133 . 1 1 23 23 GLY HA2 H 1 3.88 0.015 . 2 . . . . . . . . . 4728 1 134 . 1 1 23 23 GLY HA3 H 1 4.04 0.015 . 2 . . . . . . . . . 4728 1 135 . 1 1 24 24 ASP H H 1 8.32 0.015 . 1 . . . . . . . . . 4728 1 136 . 1 1 24 24 ASP HA H 1 4.86 0.015 . 1 . . . . . . . . . 4728 1 137 . 1 1 24 24 ASP HB2 H 1 2.44 0.015 . 2 . . . . . . . . . 4728 1 138 . 1 1 24 24 ASP HB3 H 1 2.54 0.015 . 2 . . . . . . . . . 4728 1 139 . 1 1 25 25 PHE H H 1 8.74 0.015 . 1 . . . . . . . . . 4728 1 140 . 1 1 25 25 PHE HA H 1 5.32 0.015 . 1 . . . . . . . . . 4728 1 141 . 1 1 25 25 PHE HB2 H 1 2.93 0.015 . 2 . . . . . . . . . 4728 1 142 . 1 1 25 25 PHE HB3 H 1 3.05 0.015 . 2 . . . . . . . . . 4728 1 143 . 1 1 25 25 PHE HD1 H 1 6.94 0.015 . 1 . . . . . . . . . 4728 1 144 . 1 1 25 25 PHE HD2 H 1 6.94 0.015 . 1 . . . . . . . . . 4728 1 145 . 1 1 25 25 PHE HE1 H 1 7.21 0.015 . 1 . . . . . . . . . 4728 1 146 . 1 1 25 25 PHE HE2 H 1 7.21 0.015 . 1 . . . . . . . . . 4728 1 147 . 1 1 26 26 GLU H H 1 9.04 0.015 . 1 . . . . . . . . . 4728 1 148 . 1 1 26 26 GLU HA H 1 4.37 0.015 . 1 . . . . . . . . . 4728 1 149 . 1 1 26 26 GLU HB2 H 1 1.82 0.015 . 1 . . . . . . . . . 4728 1 150 . 1 1 26 26 GLU HB3 H 1 1.82 0.015 . 1 . . . . . . . . . 4728 1 151 . 1 1 26 26 GLU HG2 H 1 2.07 0.015 . 1 . . . . . . . . . 4728 1 152 . 1 1 26 26 GLU HG3 H 1 2.07 0.015 . 1 . . . . . . . . . 4728 1 153 . 1 1 27 27 CYS H H 1 8.06 0.015 . 1 . . . . . . . . . 4728 1 154 . 1 1 27 27 CYS HA H 1 5.25 0.015 . 1 . . . . . . . . . 4728 1 155 . 1 1 28 28 GLU H H 1 9.36 0.015 . 1 . . . . . . . . . 4728 1 156 . 1 1 28 28 GLU HA H 1 4.53 0.015 . 1 . . . . . . . . . 4728 1 157 . 1 1 28 28 GLU HB2 H 1 1.84 0.015 . 2 . . . . . . . . . 4728 1 158 . 1 1 28 28 GLU HB3 H 1 1.96 0.015 . 2 . . . . . . . . . 4728 1 159 . 1 1 28 28 GLU HG2 H 1 2.07 0.015 . 2 . . . . . . . . . 4728 1 160 . 1 1 28 28 GLU HG3 H 1 2.19 0.015 . 2 . . . . . . . . . 4728 1 161 . 1 1 29 29 CYS H H 1 8.67 0.015 . 1 . . . . . . . . . 4728 1 162 . 1 1 29 29 CYS HA H 1 5.24 0.015 . 1 . . . . . . . . . 4728 1 163 . 1 1 29 29 CYS HB2 H 1 2.57 0.015 . 2 . . . . . . . . . 4728 1 164 . 1 1 29 29 CYS HB3 H 1 2.96 0.015 . 2 . . . . . . . . . 4728 1 165 . 1 1 30 30 PRO HA H 1 4.55 0.015 . 1 . . . . . . . . . 4728 1 166 . 1 1 30 30 PRO HB2 H 1 1.87 0.015 . 2 . . . . . . . . . 4728 1 167 . 1 1 30 30 PRO HB3 H 1 2.40 0.015 . 2 . . . . . . . . . 4728 1 168 . 1 1 30 30 PRO HG2 H 1 1.72 0.015 . 2 . . . . . . . . . 4728 1 169 . 1 1 30 30 PRO HG3 H 1 1.83 0.015 . 2 . . . . . . . . . 4728 1 170 . 1 1 30 30 PRO HD2 H 1 3.11 0.015 . 2 . . . . . . . . . 4728 1 171 . 1 1 30 30 PRO HD3 H 1 3.92 0.015 . 2 . . . . . . . . . 4728 1 172 . 1 1 31 31 GLU H H 1 8.38 0.015 . 1 . . . . . . . . . 4728 1 173 . 1 1 31 31 GLU HA H 1 4.15 0.015 . 1 . . . . . . . . . 4728 1 174 . 1 1 31 31 GLU HB2 H 1 1.99 0.015 . 2 . . . . . . . . . 4728 1 175 . 1 1 31 31 GLU HB3 H 1 2.06 0.015 . 2 . . . . . . . . . 4728 1 176 . 1 1 31 31 GLU HG2 H 1 2.33 0.015 . 1 . . . . . . . . . 4728 1 177 . 1 1 31 31 GLU HG3 H 1 2.33 0.015 . 1 . . . . . . . . . 4728 1 178 . 1 1 32 32 GLY H H 1 8.88 0.015 . 1 . . . . . . . . . 4728 1 179 . 1 1 32 32 GLY HA2 H 1 3.54 0.015 . 2 . . . . . . . . . 4728 1 180 . 1 1 32 32 GLY HA3 H 1 4.25 0.015 . 2 . . . . . . . . . 4728 1 181 . 1 1 33 33 TYR H H 1 8.20 0.015 . 1 . . . . . . . . . 4728 1 182 . 1 1 33 33 TYR HA H 1 5.11 0.015 . 1 . . . . . . . . . 4728 1 183 . 1 1 33 33 TYR HB2 H 1 2.67 0.015 . 2 . . . . . . . . . 4728 1 184 . 1 1 33 33 TYR HB3 H 1 3.07 0.015 . 2 . . . . . . . . . 4728 1 185 . 1 1 33 33 TYR HD1 H 1 6.74 0.015 . 1 . . . . . . . . . 4728 1 186 . 1 1 33 33 TYR HD2 H 1 6.74 0.015 . 1 . . . . . . . . . 4728 1 187 . 1 1 33 33 TYR HE1 H 1 6.80 0.015 . 1 . . . . . . . . . 4728 1 188 . 1 1 33 33 TYR HE2 H 1 6.80 0.015 . 1 . . . . . . . . . 4728 1 189 . 1 1 34 34 ARG H H 1 9.41 0.015 . 1 . . . . . . . . . 4728 1 190 . 1 1 34 34 ARG HA H 1 4.79 0.015 . 1 . . . . . . . . . 4728 1 191 . 1 1 34 34 ARG HB2 H 1 1.78 0.015 . 1 . . . . . . . . . 4728 1 192 . 1 1 34 34 ARG HB3 H 1 1.78 0.015 . 1 . . . . . . . . . 4728 1 193 . 1 1 34 34 ARG HG2 H 1 1.61 0.015 . 1 . . . . . . . . . 4728 1 194 . 1 1 34 34 ARG HG3 H 1 1.61 0.015 . 1 . . . . . . . . . 4728 1 195 . 1 1 34 34 ARG HD2 H 1 3.22 0.015 . 1 . . . . . . . . . 4728 1 196 . 1 1 34 34 ARG HD3 H 1 3.22 0.015 . 1 . . . . . . . . . 4728 1 197 . 1 1 34 34 ARG HE H 1 7.37 0.015 . 1 . . . . . . . . . 4728 1 198 . 1 1 35 35 TYR H H 1 9.07 0.015 . 1 . . . . . . . . . 4728 1 199 . 1 1 35 35 TYR HA H 1 4.55 0.015 . 1 . . . . . . . . . 4728 1 200 . 1 1 35 35 TYR HB2 H 1 2.79 0.015 . 2 . . . . . . . . . 4728 1 201 . 1 1 35 35 TYR HB3 H 1 2.99 0.015 . 2 . . . . . . . . . 4728 1 202 . 1 1 35 35 TYR HD1 H 1 6.75 0.015 . 1 . . . . . . . . . 4728 1 203 . 1 1 35 35 TYR HD2 H 1 6.75 0.015 . 1 . . . . . . . . . 4728 1 204 . 1 1 35 35 TYR HE1 H 1 6.59 0.015 . 1 . . . . . . . . . 4728 1 205 . 1 1 35 35 TYR HE2 H 1 6.59 0.015 . 1 . . . . . . . . . 4728 1 206 . 1 1 36 36 ASN H H 1 8.33 0.015 . 4 . . . . . . . . . 4728 1 207 . 1 1 36 36 ASN HA H 1 4.66 0.015 . 4 . . . . . . . . . 4728 1 208 . 1 1 36 36 ASN HB2 H 1 2.27 0.015 . 4 . . . . . . . . . 4728 1 209 . 1 1 36 36 ASN HB3 H 1 3.12 0.015 . 4 . . . . . . . . . 4728 1 210 . 1 1 36 36 ASN HD21 H 1 6.78 0.015 . 4 . . . . . . . . . 4728 1 211 . 1 1 36 36 ASN HD22 H 1 8.06 0.015 . 4 . . . . . . . . . 4728 1 212 . 1 1 37 37 LEU H H 1 8.33 0.015 . 4 . . . . . . . . . 4728 1 213 . 1 1 37 37 LEU HA H 1 3.79 0.015 . 4 . . . . . . . . . 4728 1 214 . 1 1 37 37 LEU HD11 H 1 1.05 0.015 . 4 . . . . . . . . . 4728 1 215 . 1 1 37 37 LEU HD12 H 1 1.05 0.015 . 4 . . . . . . . . . 4728 1 216 . 1 1 37 37 LEU HD13 H 1 1.05 0.015 . 4 . . . . . . . . . 4728 1 217 . 1 1 37 37 LEU HD21 H 1 1.05 0.015 . 4 . . . . . . . . . 4728 1 218 . 1 1 37 37 LEU HD22 H 1 1.05 0.015 . 4 . . . . . . . . . 4728 1 219 . 1 1 37 37 LEU HD23 H 1 1.05 0.015 . 4 . . . . . . . . . 4728 1 220 . 1 1 38 38 LYS H H 1 8.12 0.015 . 1 . . . . . . . . . 4728 1 221 . 1 1 38 38 LYS HA H 1 4.11 0.015 . 1 . . . . . . . . . 4728 1 222 . 1 1 38 38 LYS HB2 H 1 1.87 0.015 . 1 . . . . . . . . . 4728 1 223 . 1 1 38 38 LYS HB3 H 1 1.87 0.015 . 1 . . . . . . . . . 4728 1 224 . 1 1 38 38 LYS HG2 H 1 1.39 0.015 . 2 . . . . . . . . . 4728 1 225 . 1 1 38 38 LYS HG3 H 1 1.50 0.015 . 2 . . . . . . . . . 4728 1 226 . 1 1 38 38 LYS HD2 H 1 1.70 0.015 . 1 . . . . . . . . . 4728 1 227 . 1 1 38 38 LYS HD3 H 1 1.70 0.015 . 1 . . . . . . . . . 4728 1 228 . 1 1 38 38 LYS HE2 H 1 3.00 0.015 . 1 . . . . . . . . . 4728 1 229 . 1 1 38 38 LYS HE3 H 1 3.00 0.015 . 1 . . . . . . . . . 4728 1 230 . 1 1 39 39 SER H H 1 7.42 0.015 . 1 . . . . . . . . . 4728 1 231 . 1 1 39 39 SER HA H 1 4.35 0.015 . 1 . . . . . . . . . 4728 1 232 . 1 1 39 39 SER HB2 H 1 3.58 0.015 . 2 . . . . . . . . . 4728 1 233 . 1 1 39 39 SER HB3 H 1 3.96 0.015 . 2 . . . . . . . . . 4728 1 234 . 1 1 40 40 LYS H H 1 8.01 0.015 . 4 . . . . . . . . . 4728 1 235 . 1 1 40 40 LYS HA H 1 3.84 0.015 . 4 . . . . . . . . . 4728 1 236 . 1 1 40 40 LYS HB2 H 1 2.12 0.015 . 4 . . . . . . . . . 4728 1 237 . 1 1 40 40 LYS HB3 H 1 2.12 0.015 . 4 . . . . . . . . . 4728 1 238 . 1 1 40 40 LYS HG2 H 1 1.39 0.015 . 4 . . . . . . . . . 4728 1 239 . 1 1 40 40 LYS HG3 H 1 1.39 0.015 . 4 . . . . . . . . . 4728 1 240 . 1 1 40 40 LYS HD2 H 1 1.74 0.015 . 4 . . . . . . . . . 4728 1 241 . 1 1 40 40 LYS HD3 H 1 1.74 0.015 . 4 . . . . . . . . . 4728 1 242 . 1 1 40 40 LYS HE2 H 1 3.07 0.015 . 4 . . . . . . . . . 4728 1 243 . 1 1 40 40 LYS HE3 H 1 3.07 0.015 . 4 . . . . . . . . . 4728 1 244 . 1 1 41 41 SER H H 1 7.21 0.015 . 4 . . . . . . . . . 4728 1 245 . 1 1 41 41 SER HA H 1 4.92 0.015 . 4 . . . . . . . . . 4728 1 246 . 1 1 41 41 SER HB2 H 1 3.72 0.015 . 4 . . . . . . . . . 4728 1 247 . 1 1 41 41 SER HB3 H 1 3.72 0.015 . 4 . . . . . . . . . 4728 1 248 . 1 1 42 42 CYS H H 1 8.57 0.015 . 1 . . . . . . . . . 4728 1 249 . 1 1 42 42 CYS HA H 1 5.25 0.015 . 1 . . . . . . . . . 4728 1 250 . 1 1 42 42 CYS HB2 H 1 2.70 0.015 . 2 . . . . . . . . . 4728 1 251 . 1 1 42 42 CYS HB3 H 1 2.92 0.015 . 2 . . . . . . . . . 4728 1 252 . 1 1 43 43 GLU H H 1 9.30 0.015 . 1 . . . . . . . . . 4728 1 253 . 1 1 43 43 GLU HA H 1 4.95 0.015 . 1 . . . . . . . . . 4728 1 254 . 1 1 43 43 GLU HB2 H 1 2.01 0.015 . 2 . . . . . . . . . 4728 1 255 . 1 1 43 43 GLU HB3 H 1 2.15 0.015 . 2 . . . . . . . . . 4728 1 256 . 1 1 43 43 GLU HG2 H 1 2.24 0.015 . 2 . . . . . . . . . 4728 1 257 . 1 1 43 43 GLU HG3 H 1 2.28 0.015 . 2 . . . . . . . . . 4728 1 258 . 1 1 44 44 ASP H H 1 8.75 0.015 . 1 . . . . . . . . . 4728 1 259 . 1 1 44 44 ASP HA H 1 4.18 0.015 . 1 . . . . . . . . . 4728 1 260 . 1 1 44 44 ASP HB2 H 1 2.37 0.015 . 1 . . . . . . . . . 4728 1 261 . 1 1 44 44 ASP HB3 H 1 2.37 0.015 . 1 . . . . . . . . . 4728 1 262 . 1 1 45 45 ILE H H 1 7.33 0.015 . 1 . . . . . . . . . 4728 1 263 . 1 1 45 45 ILE HA H 1 3.90 0.015 . 1 . . . . . . . . . 4728 1 264 . 1 1 45 45 ILE HB H 1 1.65 0.015 . 1 . . . . . . . . . 4728 1 265 . 1 1 45 45 ILE HG12 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 1 266 . 1 1 45 45 ILE HG13 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 1 267 . 1 1 45 45 ILE HG21 H 1 0.93 0.015 . 1 . . . . . . . . . 4728 1 268 . 1 1 45 45 ILE HG22 H 1 0.93 0.015 . 1 . . . . . . . . . 4728 1 269 . 1 1 45 45 ILE HG23 H 1 0.93 0.015 . 1 . . . . . . . . . 4728 1 270 . 1 1 45 45 ILE HD11 H 1 0.80 0.015 . 1 . . . . . . . . . 4728 1 271 . 1 1 45 45 ILE HD12 H 1 0.80 0.015 . 1 . . . . . . . . . 4728 1 272 . 1 1 45 45 ILE HD13 H 1 0.80 0.015 . 1 . . . . . . . . . 4728 1 stop_ save_ save_pS_EGF_3_minor_form _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode pS_EGF_3_minor_form _Assigned_chem_shift_list.Entry_ID 4728 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 'Minor form, in which the Lys 167 - Pro 168 peptide bond is cis.' _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 NOESY' 1 $sample_1 . 4728 2 2 '1H TOCSY' 1 $sample_1 . 4728 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 LYS H H 1 8.54 0.015 . 1 . . . . . . . . . 4728 2 2 . 1 1 1 1 LYS HA H 1 4.31 0.015 . 1 . . . . . . . . . 4728 2 3 . 1 1 1 1 LYS HB2 H 1 1.81 0.015 . 1 . . . . . . . . . 4728 2 4 . 1 1 1 1 LYS HB3 H 1 1.81 0.015 . 1 . . . . . . . . . 4728 2 5 . 1 1 3 3 VAL H H 1 8.26 0.015 . 1 . . . . . . . . . 4728 2 6 . 1 1 3 3 VAL HA H 1 4.10 0.015 . 1 . . . . . . . . . 4728 2 7 . 1 1 3 3 VAL HB H 1 2.06 0.015 . 1 . . . . . . . . . 4728 2 8 . 1 1 3 3 VAL HG11 H 1 0.90 0.015 . 1 . . . . . . . . . 4728 2 9 . 1 1 3 3 VAL HG12 H 1 0.90 0.015 . 1 . . . . . . . . . 4728 2 10 . 1 1 3 3 VAL HG13 H 1 0.90 0.015 . 1 . . . . . . . . . 4728 2 11 . 1 1 3 3 VAL HG21 H 1 0.90 0.015 . 1 . . . . . . . . . 4728 2 12 . 1 1 3 3 VAL HG22 H 1 0.90 0.015 . 1 . . . . . . . . . 4728 2 13 . 1 1 3 3 VAL HG23 H 1 0.90 0.015 . 1 . . . . . . . . . 4728 2 14 . 1 1 4 4 ASP H H 1 8.36 0.015 . 1 . . . . . . . . . 4728 2 15 . 1 1 4 4 ASP HB2 H 1 2.62 0.015 . 2 . . . . . . . . . 4728 2 16 . 1 1 4 4 ASP HB3 H 1 2.74 0.015 . 2 . . . . . . . . . 4728 2 17 . 1 1 6 6 CYS H H 1 8.26 0.015 . 1 . . . . . . . . . 4728 2 18 . 1 1 6 6 CYS HB2 H 1 3.01 0.015 . 2 . . . . . . . . . 4728 2 19 . 1 1 6 6 CYS HB3 H 1 3.23 0.015 . 2 . . . . . . . . . 4728 2 20 . 1 1 7 7 SER H H 1 7.86 0.015 . 1 . . . . . . . . . 4728 2 21 . 1 1 7 7 SER HA H 1 4.43 0.015 . 1 . . . . . . . . . 4728 2 22 . 1 1 7 7 SER HB2 H 1 3.88 0.015 . 2 . . . . . . . . . 4728 2 23 . 1 1 7 7 SER HB3 H 1 3.94 0.015 . 2 . . . . . . . . . 4728 2 24 . 1 1 8 8 LEU H H 1 6.91 0.015 . 1 . . . . . . . . . 4728 2 25 . 1 1 8 8 LEU HA H 1 4.19 0.015 . 1 . . . . . . . . . 4728 2 26 . 1 1 8 8 LEU HD11 H 1 0.81 0.015 . 2 . . . . . . . . . 4728 2 27 . 1 1 8 8 LEU HD12 H 1 0.81 0.015 . 2 . . . . . . . . . 4728 2 28 . 1 1 8 8 LEU HD13 H 1 0.81 0.015 . 2 . . . . . . . . . 4728 2 29 . 1 1 8 8 LEU HD21 H 1 0.89 0.015 . 2 . . . . . . . . . 4728 2 30 . 1 1 8 8 LEU HD22 H 1 0.89 0.015 . 2 . . . . . . . . . 4728 2 31 . 1 1 8 8 LEU HD23 H 1 0.89 0.015 . 2 . . . . . . . . . 4728 2 32 . 1 1 9 9 LYS H H 1 8.19 0.015 . 1 . . . . . . . . . 4728 2 33 . 1 1 9 9 LYS HA H 1 4.42 0.015 . 1 . . . . . . . . . 4728 2 34 . 1 1 9 9 LYS HB2 H 1 1.67 0.015 . 4 . . . . . . . . . 4728 2 35 . 1 1 9 9 LYS HB3 H 1 1.67 0.015 . 4 . . . . . . . . . 4728 2 36 . 1 1 9 9 LYS HG2 H 1 1.33 0.015 . 2 . . . . . . . . . 4728 2 37 . 1 1 9 9 LYS HG3 H 1 1.45 0.015 . 2 . . . . . . . . . 4728 2 38 . 1 1 9 9 LYS HD2 H 1 1.67 0.015 . 4 . . . . . . . . . 4728 2 39 . 1 1 9 9 LYS HD3 H 1 1.67 0.015 . 4 . . . . . . . . . 4728 2 40 . 1 1 9 9 LYS HE2 H 1 3.00 0.015 . 1 . . . . . . . . . 4728 2 41 . 1 1 9 9 LYS HE3 H 1 3.00 0.015 . 1 . . . . . . . . . 4728 2 42 . 1 1 10 10 PRO HB2 H 1 2.41 0.015 . 1 . . . . . . . . . 4728 2 43 . 1 1 10 10 PRO HB3 H 1 2.41 0.015 . 1 . . . . . . . . . 4728 2 44 . 1 1 10 10 PRO HG2 H 1 1.85 0.015 . 1 . . . . . . . . . 4728 2 45 . 1 1 10 10 PRO HG3 H 1 1.85 0.015 . 1 . . . . . . . . . 4728 2 46 . 1 1 10 10 PRO HD2 H 1 3.47 0.015 . 2 . . . . . . . . . 4728 2 47 . 1 1 10 10 PRO HD3 H 1 3.56 0.015 . 2 . . . . . . . . . 4728 2 48 . 1 1 11 11 SER H H 1 8.38 0.015 . 1 . . . . . . . . . 4728 2 49 . 1 1 11 11 SER HA H 1 4.59 0.015 . 1 . . . . . . . . . 4728 2 50 . 1 1 11 11 SER HB2 H 1 4.01 0.015 . 2 . . . . . . . . . 4728 2 51 . 1 1 11 11 SER HB3 H 1 4.52 0.015 . 2 . . . . . . . . . 4728 2 52 . 1 1 12 12 ILE H H 1 7.75 0.015 . 1 . . . . . . . . . 4728 2 53 . 1 1 12 12 ILE HA H 1 4.02 0.015 . 1 . . . . . . . . . 4728 2 54 . 1 1 12 12 ILE HB H 1 1.79 0.015 . 1 . . . . . . . . . 4728 2 55 . 1 1 12 12 ILE HG12 H 1 1.25 0.015 . 2 . . . . . . . . . 4728 2 56 . 1 1 12 12 ILE HG13 H 1 1.65 0.015 . 2 . . . . . . . . . 4728 2 57 . 1 1 12 12 ILE HG21 H 1 0.97 0.015 . 1 . . . . . . . . . 4728 2 58 . 1 1 12 12 ILE HG22 H 1 0.97 0.015 . 1 . . . . . . . . . 4728 2 59 . 1 1 12 12 ILE HG23 H 1 0.97 0.015 . 1 . . . . . . . . . 4728 2 60 . 1 1 12 12 ILE HD11 H 1 0.64 0.015 . 1 . . . . . . . . . 4728 2 61 . 1 1 12 12 ILE HD12 H 1 0.64 0.015 . 1 . . . . . . . . . 4728 2 62 . 1 1 12 12 ILE HD13 H 1 0.64 0.015 . 1 . . . . . . . . . 4728 2 63 . 1 1 13 13 CYS H H 1 8.43 0.015 . 1 . . . . . . . . . 4728 2 64 . 1 1 13 13 CYS HA H 1 5.11 0.015 . 1 . . . . . . . . . 4728 2 65 . 1 1 13 13 CYS HB2 H 1 2.34 0.015 . 2 . . . . . . . . . 4728 2 66 . 1 1 13 13 CYS HB3 H 1 2.87 0.015 . 2 . . . . . . . . . 4728 2 67 . 1 1 14 14 GLY H H 1 7.94 0.015 . 1 . . . . . . . . . 4728 2 68 . 1 1 14 14 GLY HA2 H 1 3.76 0.015 . 2 . . . . . . . . . 4728 2 69 . 1 1 14 14 GLY HA3 H 1 4.68 0.015 . 2 . . . . . . . . . 4728 2 70 . 1 1 15 15 THR H H 1 8.44 0.015 . 1 . . . . . . . . . 4728 2 71 . 1 1 15 15 THR HA H 1 4.43 0.015 . 1 . . . . . . . . . 4728 2 72 . 1 1 15 15 THR HG21 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 2 73 . 1 1 15 15 THR HG22 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 2 74 . 1 1 15 15 THR HG23 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 2 75 . 1 1 16 16 ALA H H 1 8.17 0.015 . 1 . . . . . . . . . 4728 2 76 . 1 1 16 16 ALA HA H 1 4.57 0.015 . 1 . . . . . . . . . 4728 2 77 . 1 1 16 16 ALA HB1 H 1 1.43 0.015 . 1 . . . . . . . . . 4728 2 78 . 1 1 16 16 ALA HB2 H 1 1.43 0.015 . 1 . . . . . . . . . 4728 2 79 . 1 1 16 16 ALA HB3 H 1 1.43 0.015 . 1 . . . . . . . . . 4728 2 80 . 1 1 17 17 VAL H H 1 7.95 0.015 . 1 . . . . . . . . . 4728 2 81 . 1 1 17 17 VAL HA H 1 3.93 0.015 . 1 . . . . . . . . . 4728 2 82 . 1 1 18 18 CYS H H 1 8.49 0.015 . 1 . . . . . . . . . 4728 2 83 . 1 1 18 18 CYS HA H 1 5.12 0.015 . 1 . . . . . . . . . 4728 2 84 . 1 1 18 18 CYS HB2 H 1 2.40 0.015 . 2 . . . . . . . . . 4728 2 85 . 1 1 18 18 CYS HB3 H 1 3.07 0.015 . 2 . . . . . . . . . 4728 2 86 . 1 1 19 19 LYS HA H 1 4.59 0.015 . 1 . . . . . . . . . 4728 2 87 . 1 1 19 19 LYS HB2 H 1 1.80 0.015 . 1 . . . . . . . . . 4728 2 88 . 1 1 19 19 LYS HB3 H 1 1.80 0.015 . 1 . . . . . . . . . 4728 2 89 . 1 1 19 19 LYS HG2 H 1 1.28 0.015 . 2 . . . . . . . . . 4728 2 90 . 1 1 19 19 LYS HG3 H 1 1.41 0.015 . 2 . . . . . . . . . 4728 2 91 . 1 1 19 19 LYS HD2 H 1 1.65 0.015 . 1 . . . . . . . . . 4728 2 92 . 1 1 19 19 LYS HD3 H 1 1.65 0.015 . 1 . . . . . . . . . 4728 2 93 . 1 1 20 20 ASN H H 1 8.61 0.015 . 1 . . . . . . . . . 4728 2 94 . 1 1 20 20 ASN HA H 1 4.86 0.015 . 1 . . . . . . . . . 4728 2 95 . 1 1 20 20 ASN HB2 H 1 2.65 0.015 . 2 . . . . . . . . . 4728 2 96 . 1 1 20 20 ASN HB3 H 1 2.79 0.015 . 2 . . . . . . . . . 4728 2 97 . 1 1 21 21 ILE H H 1 7.91 0.015 . 1 . . . . . . . . . 4728 2 98 . 1 1 21 21 ILE HG12 H 1 0.83 0.015 . 2 . . . . . . . . . 4728 2 99 . 1 1 21 21 ILE HG13 H 1 0.95 0.015 . 2 . . . . . . . . . 4728 2 100 . 1 1 21 21 ILE HD11 H 1 0.58 0.015 . 1 . . . . . . . . . 4728 2 101 . 1 1 21 21 ILE HD12 H 1 0.58 0.015 . 1 . . . . . . . . . 4728 2 102 . 1 1 21 21 ILE HD13 H 1 0.58 0.015 . 1 . . . . . . . . . 4728 2 103 . 1 1 22 22 PRO HA H 1 4.31 0.015 . 1 . . . . . . . . . 4728 2 104 . 1 1 22 22 PRO HB2 H 1 2.24 0.015 . 2 . . . . . . . . . 4728 2 105 . 1 1 22 22 PRO HB3 H 1 2.13 0.015 . 2 . . . . . . . . . 4728 2 106 . 1 1 22 22 PRO HG2 H 1 1.93 0.015 . 1 . . . . . . . . . 4728 2 107 . 1 1 22 22 PRO HG3 H 1 1.93 0.015 . 1 . . . . . . . . . 4728 2 108 . 1 1 22 22 PRO HD2 H 1 3.54 0.015 . 2 . . . . . . . . . 4728 2 109 . 1 1 22 22 PRO HD3 H 1 3.76 0.015 . 2 . . . . . . . . . 4728 2 110 . 1 1 23 23 GLY H H 1 8.75 0.015 . 1 . . . . . . . . . 4728 2 111 . 1 1 23 23 GLY HA2 H 1 3.88 0.015 . 2 . . . . . . . . . 4728 2 112 . 1 1 23 23 GLY HA3 H 1 4.04 0.015 . 2 . . . . . . . . . 4728 2 113 . 1 1 24 24 ASP H H 1 8.28 0.015 . 1 . . . . . . . . . 4728 2 114 . 1 1 24 24 ASP HA H 1 4.91 0.015 . 1 . . . . . . . . . 4728 2 115 . 1 1 24 24 ASP HB2 H 1 2.44 0.015 . 2 . . . . . . . . . 4728 2 116 . 1 1 24 24 ASP HB3 H 1 2.53 0.015 . 2 . . . . . . . . . 4728 2 117 . 1 1 25 25 PHE H H 1 8.80 0.015 . 1 . . . . . . . . . 4728 2 118 . 1 1 25 25 PHE HA H 1 5.32 0.015 . 1 . . . . . . . . . 4728 2 119 . 1 1 26 26 GLU H H 1 8.98 0.015 . 4 . . . . . . . . . 4728 2 120 . 1 1 26 26 GLU HA H 1 4.37 0.015 . 4 . . . . . . . . . 4728 2 121 . 1 1 26 26 GLU HB2 H 1 1.82 0.015 . 4 . . . . . . . . . 4728 2 122 . 1 1 26 26 GLU HB3 H 1 1.82 0.015 . 4 . . . . . . . . . 4728 2 123 . 1 1 27 27 CYS H H 1 8.06 0.015 . 4 . . . . . . . . . 4728 2 124 . 1 1 27 27 CYS HA H 1 5.25 0.015 . 4 . . . . . . . . . 4728 2 125 . 1 1 28 28 GLU H H 1 9.36 0.015 . 1 . . . . . . . . . 4728 2 126 . 1 1 28 28 GLU HA H 1 4.53 0.015 . 1 . . . . . . . . . 4728 2 127 . 1 1 28 28 GLU HB2 H 1 1.84 0.015 . 2 . . . . . . . . . 4728 2 128 . 1 1 28 28 GLU HB3 H 1 1.96 0.015 . 2 . . . . . . . . . 4728 2 129 . 1 1 28 28 GLU HG2 H 1 2.07 0.015 . 2 . . . . . . . . . 4728 2 130 . 1 1 28 28 GLU HG3 H 1 2.19 0.015 . 2 . . . . . . . . . 4728 2 131 . 1 1 29 29 CYS H H 1 8.67 0.015 . 1 . . . . . . . . . 4728 2 132 . 1 1 29 29 CYS HA H 1 5.24 0.015 . 1 . . . . . . . . . 4728 2 133 . 1 1 29 29 CYS HB2 H 1 2.57 0.015 . 2 . . . . . . . . . 4728 2 134 . 1 1 29 29 CYS HB3 H 1 2.96 0.015 . 2 . . . . . . . . . 4728 2 135 . 1 1 30 30 PRO HA H 1 4.55 0.015 . 4 . . . . . . . . . 4728 2 136 . 1 1 30 30 PRO HB2 H 1 1.87 0.015 . 4 . . . . . . . . . 4728 2 137 . 1 1 30 30 PRO HB3 H 1 2.40 0.015 . 4 . . . . . . . . . 4728 2 138 . 1 1 30 30 PRO HG2 H 1 1.72 0.015 . 4 . . . . . . . . . 4728 2 139 . 1 1 30 30 PRO HG3 H 1 1.83 0.015 . 4 . . . . . . . . . 4728 2 140 . 1 1 30 30 PRO HD2 H 1 3.11 0.015 . 4 . . . . . . . . . 4728 2 141 . 1 1 30 30 PRO HD3 H 1 3.92 0.015 . 4 . . . . . . . . . 4728 2 142 . 1 1 31 31 GLU H H 1 8.38 0.015 . 4 . . . . . . . . . 4728 2 143 . 1 1 31 31 GLU HA H 1 4.15 0.015 . 4 . . . . . . . . . 4728 2 144 . 1 1 31 31 GLU HB2 H 1 1.99 0.015 . 4 . . . . . . . . . 4728 2 145 . 1 1 31 31 GLU HB3 H 1 2.06 0.015 . 4 . . . . . . . . . 4728 2 146 . 1 1 31 31 GLU HG2 H 1 2.33 0.015 . 4 . . . . . . . . . 4728 2 147 . 1 1 31 31 GLU HG3 H 1 2.33 0.015 . 4 . . . . . . . . . 4728 2 148 . 1 1 32 32 GLY H H 1 8.88 0.015 . 1 . . . . . . . . . 4728 2 149 . 1 1 32 32 GLY HA2 H 1 3.54 0.015 . 2 . . . . . . . . . 4728 2 150 . 1 1 32 32 GLY HA3 H 1 4.25 0.015 . 2 . . . . . . . . . 4728 2 151 . 1 1 33 33 TYR H H 1 8.20 0.015 . 1 . . . . . . . . . 4728 2 152 . 1 1 33 33 TYR HA H 1 5.11 0.015 . 1 . . . . . . . . . 4728 2 153 . 1 1 33 33 TYR HB2 H 1 2.67 0.015 . 2 . . . . . . . . . 4728 2 154 . 1 1 33 33 TYR HB3 H 1 3.07 0.015 . 2 . . . . . . . . . 4728 2 155 . 1 1 33 33 TYR HD1 H 1 6.74 0.015 . 1 . . . . . . . . . 4728 2 156 . 1 1 33 33 TYR HD2 H 1 6.74 0.015 . 1 . . . . . . . . . 4728 2 157 . 1 1 33 33 TYR HE1 H 1 6.80 0.015 . 1 . . . . . . . . . 4728 2 158 . 1 1 33 33 TYR HE2 H 1 6.80 0.015 . 1 . . . . . . . . . 4728 2 159 . 1 1 34 34 ARG H H 1 9.41 0.015 . 1 . . . . . . . . . 4728 2 160 . 1 1 34 34 ARG HA H 1 4.79 0.015 . 1 . . . . . . . . . 4728 2 161 . 1 1 34 34 ARG HB2 H 1 1.78 0.015 . 1 . . . . . . . . . 4728 2 162 . 1 1 34 34 ARG HB3 H 1 1.78 0.015 . 1 . . . . . . . . . 4728 2 163 . 1 1 34 34 ARG HG2 H 1 1.61 0.015 . 1 . . . . . . . . . 4728 2 164 . 1 1 34 34 ARG HG3 H 1 1.61 0.015 . 1 . . . . . . . . . 4728 2 165 . 1 1 34 34 ARG HD2 H 1 3.22 0.015 . 1 . . . . . . . . . 4728 2 166 . 1 1 34 34 ARG HD3 H 1 3.22 0.015 . 1 . . . . . . . . . 4728 2 167 . 1 1 34 34 ARG HE H 1 7.37 0.015 . 1 . . . . . . . . . 4728 2 168 . 1 1 35 35 TYR H H 1 9.07 0.015 . 1 . . . . . . . . . 4728 2 169 . 1 1 35 35 TYR HA H 1 4.55 0.015 . 1 . . . . . . . . . 4728 2 170 . 1 1 35 35 TYR HB2 H 1 2.79 0.015 . 2 . . . . . . . . . 4728 2 171 . 1 1 35 35 TYR HB3 H 1 2.99 0.015 . 2 . . . . . . . . . 4728 2 172 . 1 1 35 35 TYR HD1 H 1 6.75 0.015 . 1 . . . . . . . . . 4728 2 173 . 1 1 35 35 TYR HD2 H 1 6.75 0.015 . 1 . . . . . . . . . 4728 2 174 . 1 1 35 35 TYR HE1 H 1 6.59 0.015 . 1 . . . . . . . . . 4728 2 175 . 1 1 35 35 TYR HE2 H 1 6.59 0.015 . 1 . . . . . . . . . 4728 2 176 . 1 1 36 36 ASN H H 1 8.33 0.015 . 1 . . . . . . . . . 4728 2 177 . 1 1 36 36 ASN HA H 1 4.66 0.015 . 1 . . . . . . . . . 4728 2 178 . 1 1 36 36 ASN HB2 H 1 2.27 0.015 . 2 . . . . . . . . . 4728 2 179 . 1 1 36 36 ASN HB3 H 1 3.12 0.015 . 2 . . . . . . . . . 4728 2 180 . 1 1 36 36 ASN HD21 H 1 6.78 0.015 . 2 . . . . . . . . . 4728 2 181 . 1 1 36 36 ASN HD22 H 1 8.06 0.015 . 2 . . . . . . . . . 4728 2 182 . 1 1 37 37 LEU H H 1 8.33 0.015 . 1 . . . . . . . . . 4728 2 183 . 1 1 37 37 LEU HA H 1 3.79 0.015 . 1 . . . . . . . . . 4728 2 184 . 1 1 37 37 LEU HD11 H 1 1.05 0.015 . 1 . . . . . . . . . 4728 2 185 . 1 1 37 37 LEU HD12 H 1 1.05 0.015 . 1 . . . . . . . . . 4728 2 186 . 1 1 37 37 LEU HD13 H 1 1.05 0.015 . 1 . . . . . . . . . 4728 2 187 . 1 1 37 37 LEU HD21 H 1 1.05 0.015 . 1 . . . . . . . . . 4728 2 188 . 1 1 37 37 LEU HD22 H 1 1.05 0.015 . 1 . . . . . . . . . 4728 2 189 . 1 1 37 37 LEU HD23 H 1 1.05 0.015 . 1 . . . . . . . . . 4728 2 190 . 1 1 38 38 LYS H H 1 8.12 0.015 . 1 . . . . . . . . . 4728 2 191 . 1 1 38 38 LYS HA H 1 4.11 0.015 . 1 . . . . . . . . . 4728 2 192 . 1 1 38 38 LYS HB2 H 1 1.87 0.015 . 1 . . . . . . . . . 4728 2 193 . 1 1 38 38 LYS HB3 H 1 1.87 0.015 . 1 . . . . . . . . . 4728 2 194 . 1 1 38 38 LYS HG2 H 1 1.39 0.015 . 2 . . . . . . . . . 4728 2 195 . 1 1 38 38 LYS HG3 H 1 1.50 0.015 . 2 . . . . . . . . . 4728 2 196 . 1 1 38 38 LYS HD2 H 1 1.70 0.015 . 1 . . . . . . . . . 4728 2 197 . 1 1 38 38 LYS HD3 H 1 1.70 0.015 . 1 . . . . . . . . . 4728 2 198 . 1 1 38 38 LYS HE2 H 1 3.00 0.015 . 1 . . . . . . . . . 4728 2 199 . 1 1 38 38 LYS HE3 H 1 3.00 0.015 . 1 . . . . . . . . . 4728 2 200 . 1 1 39 39 SER H H 1 7.42 0.015 . 1 . . . . . . . . . 4728 2 201 . 1 1 39 39 SER HA H 1 4.35 0.015 . 1 . . . . . . . . . 4728 2 202 . 1 1 39 39 SER HB2 H 1 3.58 0.015 . 2 . . . . . . . . . 4728 2 203 . 1 1 39 39 SER HB3 H 1 3.96 0.015 . 2 . . . . . . . . . 4728 2 204 . 1 1 40 40 LYS H H 1 8.01 0.015 . 1 . . . . . . . . . 4728 2 205 . 1 1 40 40 LYS HA H 1 3.84 0.015 . 1 . . . . . . . . . 4728 2 206 . 1 1 40 40 LYS HB2 H 1 2.12 0.015 . 1 . . . . . . . . . 4728 2 207 . 1 1 40 40 LYS HB3 H 1 2.12 0.015 . 1 . . . . . . . . . 4728 2 208 . 1 1 40 40 LYS HG2 H 1 1.39 0.015 . 1 . . . . . . . . . 4728 2 209 . 1 1 40 40 LYS HG3 H 1 1.39 0.015 . 1 . . . . . . . . . 4728 2 210 . 1 1 40 40 LYS HD2 H 1 1.74 0.015 . 1 . . . . . . . . . 4728 2 211 . 1 1 40 40 LYS HD3 H 1 1.74 0.015 . 1 . . . . . . . . . 4728 2 212 . 1 1 40 40 LYS HE2 H 1 3.07 0.015 . 1 . . . . . . . . . 4728 2 213 . 1 1 40 40 LYS HE3 H 1 3.07 0.015 . 1 . . . . . . . . . 4728 2 214 . 1 1 41 41 SER H H 1 7.21 0.015 . 1 . . . . . . . . . 4728 2 215 . 1 1 41 41 SER HA H 1 4.92 0.015 . 1 . . . . . . . . . 4728 2 216 . 1 1 41 41 SER HB2 H 1 3.72 0.015 . 1 . . . . . . . . . 4728 2 217 . 1 1 41 41 SER HB3 H 1 3.72 0.015 . 1 . . . . . . . . . 4728 2 218 . 1 1 42 42 CYS H H 1 8.57 0.015 . 1 . . . . . . . . . 4728 2 219 . 1 1 42 42 CYS HA H 1 5.25 0.015 . 1 . . . . . . . . . 4728 2 220 . 1 1 42 42 CYS HB2 H 1 2.70 0.015 . 2 . . . . . . . . . 4728 2 221 . 1 1 42 42 CYS HB3 H 1 2.92 0.015 . 2 . . . . . . . . . 4728 2 222 . 1 1 43 43 GLU H H 1 9.30 0.015 . 1 . . . . . . . . . 4728 2 223 . 1 1 43 43 GLU HA H 1 4.95 0.015 . 1 . . . . . . . . . 4728 2 224 . 1 1 43 43 GLU HB2 H 1 2.01 0.015 . 2 . . . . . . . . . 4728 2 225 . 1 1 43 43 GLU HB3 H 1 2.15 0.015 . 2 . . . . . . . . . 4728 2 226 . 1 1 43 43 GLU HG2 H 1 2.24 0.015 . 2 . . . . . . . . . 4728 2 227 . 1 1 43 43 GLU HG3 H 1 2.28 0.015 . 2 . . . . . . . . . 4728 2 228 . 1 1 44 44 ASP H H 1 8.75 0.015 . 1 . . . . . . . . . 4728 2 229 . 1 1 44 44 ASP HA H 1 4.18 0.015 . 1 . . . . . . . . . 4728 2 230 . 1 1 44 44 ASP HB2 H 1 2.37 0.015 . 1 . . . . . . . . . 4728 2 231 . 1 1 44 44 ASP HB3 H 1 2.37 0.015 . 1 . . . . . . . . . 4728 2 232 . 1 1 45 45 ILE H H 1 7.33 0.015 . 1 . . . . . . . . . 4728 2 233 . 1 1 45 45 ILE HA H 1 3.90 0.015 . 1 . . . . . . . . . 4728 2 234 . 1 1 45 45 ILE HB H 1 1.65 0.015 . 1 . . . . . . . . . 4728 2 235 . 1 1 45 45 ILE HG12 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 2 236 . 1 1 45 45 ILE HG13 H 1 1.30 0.015 . 1 . . . . . . . . . 4728 2 237 . 1 1 45 45 ILE HG21 H 1 0.93 0.015 . 1 . . . . . . . . . 4728 2 238 . 1 1 45 45 ILE HG22 H 1 0.93 0.015 . 1 . . . . . . . . . 4728 2 239 . 1 1 45 45 ILE HG23 H 1 0.93 0.015 . 1 . . . . . . . . . 4728 2 240 . 1 1 45 45 ILE HD11 H 1 0.80 0.015 . 1 . . . . . . . . . 4728 2 241 . 1 1 45 45 ILE HD12 H 1 0.80 0.015 . 1 . . . . . . . . . 4728 2 242 . 1 1 45 45 ILE HD13 H 1 0.80 0.015 . 1 . . . . . . . . . 4728 2 stop_ save_