data_30147 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30147 _Entry.Title ; Notch1 transmembrane and associated juxtamembrane segment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-25 _Entry.Accession_date 2016-07-25 _Entry.Last_release_date 2016-12-09 _Entry.Original_release_date 2016-12-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Deatherage C. L. . . 30147 2 Z. Lu Z. . . . 30147 3 B. Kroncke B. . . . 30147 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Notch . 30147 TRANSCRIPTION . 30147 'membrane protein' . 30147 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30147 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 137 30147 '15N chemical shifts' 46 30147 '1H chemical shifts' 45 30147 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 . . 2017-05-04 . original BMRB . 30147 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5KZO 'BMRB Entry Tracking System' 30147 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30147 _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 ; Structural and Biochemical Differences Between the Transmembrane Domains of Notch1 and the Amyloid Precursor Protein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 C. Deatherage C. L. . . 30147 1 2 S. Ma S. . . . 30147 1 3 B. Kronke B. M. . . 30147 1 4 J. Smith J. A. . . 30147 1 5 Z. Lu Z. . . . 30147 1 6 M. Voehler M. . . . 30147 1 7 R. McFeeters R. L. . . 30147 1 8 C. Sanders C. R. . . 30147 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30147 _Assembly.ID 1 _Assembly.Name 'Neurogenic locus notch homolog protein 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 entity_1 1 $entity_1 A A yes . . . . . . 30147 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30147 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGHHHHHHVQSETVEPPPPA QLHFMYVAAAAFVLLFFVGC GVLLSRKRRRQHGQLWFPE ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 1721-1771' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6849.948 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Translocation-associated notch protein TAN-1' na 30147 1 hN1 na 30147 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 1 MET . 30147 1 2 2 GLY . 30147 1 3 3 HIS . 30147 1 4 4 HIS . 30147 1 5 5 HIS . 30147 1 6 6 HIS . 30147 1 7 7 HIS . 30147 1 8 8 HIS . 30147 1 9 1721 VAL . 30147 1 10 1722 GLN . 30147 1 11 1723 SER . 30147 1 12 1724 GLU . 30147 1 13 1725 THR . 30147 1 14 1726 VAL . 30147 1 15 1727 GLU . 30147 1 16 1728 PRO . 30147 1 17 1729 PRO . 30147 1 18 1730 PRO . 30147 1 19 1731 PRO . 30147 1 20 1732 ALA . 30147 1 21 1733 GLN . 30147 1 22 1734 LEU . 30147 1 23 1735 HIS . 30147 1 24 1736 PHE . 30147 1 25 1737 MET . 30147 1 26 1738 TYR . 30147 1 27 1739 VAL . 30147 1 28 1740 ALA . 30147 1 29 1741 ALA . 30147 1 30 1742 ALA . 30147 1 31 1743 ALA . 30147 1 32 1744 PHE . 30147 1 33 1745 VAL . 30147 1 34 1746 LEU . 30147 1 35 1747 LEU . 30147 1 36 1748 PHE . 30147 1 37 1749 PHE . 30147 1 38 1750 VAL . 30147 1 39 1751 GLY . 30147 1 40 1752 CYS . 30147 1 41 1753 GLY . 30147 1 42 1754 VAL . 30147 1 43 1755 LEU . 30147 1 44 1756 LEU . 30147 1 45 1757 SER . 30147 1 46 1758 ARG . 30147 1 47 1759 LYS . 30147 1 48 1760 ARG . 30147 1 49 1761 ARG . 30147 1 50 1762 ARG . 30147 1 51 1763 GLN . 30147 1 52 1764 HIS . 30147 1 53 1765 GLY . 30147 1 54 1766 GLN . 30147 1 55 1767 LEU . 30147 1 56 1768 TRP . 30147 1 57 1769 PHE . 30147 1 58 1770 PRO . 30147 1 59 1771 GLU . 30147 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 . MET 1 1 30147 1 . GLY 2 2 30147 1 . HIS 3 3 30147 1 . HIS 4 4 30147 1 . HIS 5 5 30147 1 . HIS 6 6 30147 1 . HIS 7 7 30147 1 . HIS 8 8 30147 1 . VAL 9 9 30147 1 . GLN 10 10 30147 1 . SER 11 11 30147 1 . GLU 12 12 30147 1 . THR 13 13 30147 1 . VAL 14 14 30147 1 . GLU 15 15 30147 1 . PRO 16 16 30147 1 . PRO 17 17 30147 1 . PRO 18 18 30147 1 . PRO 19 19 30147 1 . ALA 20 20 30147 1 . GLN 21 21 30147 1 . LEU 22 22 30147 1 . HIS 23 23 30147 1 . PHE 24 24 30147 1 . MET 25 25 30147 1 . TYR 26 26 30147 1 . VAL 27 27 30147 1 . ALA 28 28 30147 1 . ALA 29 29 30147 1 . ALA 30 30 30147 1 . ALA 31 31 30147 1 . PHE 32 32 30147 1 . VAL 33 33 30147 1 . LEU 34 34 30147 1 . LEU 35 35 30147 1 . PHE 36 36 30147 1 . PHE 37 37 30147 1 . VAL 38 38 30147 1 . GLY 39 39 30147 1 . CYS 40 40 30147 1 . GLY 41 41 30147 1 . VAL 42 42 30147 1 . LEU 43 43 30147 1 . LEU 44 44 30147 1 . SER 45 45 30147 1 . ARG 46 46 30147 1 . LYS 47 47 30147 1 . ARG 48 48 30147 1 . ARG 49 49 30147 1 . ARG 50 50 30147 1 . GLN 51 51 30147 1 . HIS 52 52 30147 1 . GLY 53 53 30147 1 . GLN 54 54 30147 1 . LEU 55 55 30147 1 . TRP 56 56 30147 1 . PHE 57 57 30147 1 . PRO 58 58 30147 1 . GLU 59 59 30147 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 30147 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'NOTCH1, TAN1' . 30147 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 30147 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli 'BL21 (DE3)' . . pTrcHis . . . . . . 30147 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30147 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '350 uM [U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC bicelle, 1 mM EDTA, 65 mM imidazole, 2 mM DTT, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'DHPC/DMPC bicelle' 'natural abundance' . . . . . . 150 . . mg/mL . . . . 30147 1 2 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 30147 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 30147 1 4 Notch1 '[U-99% 15N]' . . 1 $entity_1 . . 350 . . uM . . . . 30147 1 5 imidazole 'natural abundance' . . . . . . 65 . . mM . . . . 30147 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30147 _Sample.ID 2 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '500 uM [U-99% 13C; U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC bicelle, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 'DHPC/DMPC bicelle' 'natural abundance' . . . . . . 150 . . mg/mL . . . . 30147 2 2 Notch1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 30147 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30147 _Sample.ID 3 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '500 uM [U-99% 13C; U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC, 1 mM EDTA, 65 mM imidazole, 2 mM DTT, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 DHPC/DMPC 'natural abundance' . . . . . . 150 . . mg/mL . . . . 30147 3 2 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 30147 3 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 30147 3 4 Notch1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 30147 3 5 imidazole 'natural abundance' . . . . . . 65 . . mM . . . . 30147 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30147 _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' 65 . mM 30147 1 pH 5.5 . pH 30147 1 pressure 1 . atm 30147 1 temperature 318 . K 30147 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30147 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30147 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30147 1 'peak picking' 30147 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30147 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30147 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 30147 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30147 _Software.ID 3 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 30147 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30147 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30147 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30147 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30147 _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_1 Bruker AvanceIII . 900 . . . 30147 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 30147 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 30147 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30147 1 2 '3D C(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30147 1 3 '3D H(CCO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30147 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30147 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30147 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30147 _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 water protons . . . . ppm 4.72 internal direct 1.0 . . . . . 30147 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30147 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 30147 1 2 '3D C(CO)NH' . . . 30147 1 3 '3D H(CCO)NH' . . . 30147 1 4 '3D HCCH-TOCSY' . . . 30147 1 5 '3D 1H-15N NOESY' . . . 30147 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 8 8 HIS C C 13 174.2291 0.25 . 1 . . . A 8 HIS C . 30147 1 2 . 1 1 8 8 HIS CA C 13 55.6598 0.25 . 1 . . . A 8 HIS CA . 30147 1 3 . 1 1 8 8 HIS CB C 13 29.6729 0.25 . 1 . . . A 8 HIS CB . 30147 1 4 . 1 1 9 9 VAL C C 13 175.7654 0.25 . 1 . . . A 1721 VAL C . 30147 1 5 . 1 1 9 9 VAL CA C 13 62.2113 0.25 . 1 . . . A 1721 VAL CA . 30147 1 6 . 1 1 9 9 VAL CB C 13 32.9197 0.25 . 1 . . . A 1721 VAL CB . 30147 1 7 . 1 1 9 9 VAL N N 15 122.2672 0.09 . 1 . . . A 1721 VAL N . 30147 1 8 . 1 1 10 10 GLN H H 1 8.3211 0.005 . 1 . . . A 1722 GLN H . 30147 1 9 . 1 1 10 10 GLN C C 13 175.7525 0.25 . 1 . . . A 1722 GLN C . 30147 1 10 . 1 1 10 10 GLN CA C 13 56.1130 0.25 . 1 . . . A 1722 GLN CA . 30147 1 11 . 1 1 10 10 GLN CB C 13 29.4359 0.25 . 1 . . . A 1722 GLN CB . 30147 1 12 . 1 1 10 10 GLN N N 15 124.4606 0.09 . 1 . . . A 1722 GLN N . 30147 1 13 . 1 1 11 11 SER H H 1 8.1068 0.005 . 1 . . . A 1723 SER H . 30147 1 14 . 1 1 11 11 SER C C 13 174.2601 0.25 . 1 . . . A 1723 SER C . 30147 1 15 . 1 1 11 11 SER CA C 13 58.4797 0.25 . 1 . . . A 1723 SER CA . 30147 1 16 . 1 1 11 11 SER CB C 13 63.8551 0.25 . 1 . . . A 1723 SER CB . 30147 1 17 . 1 1 11 11 SER N N 15 117.3477 0.09 . 1 . . . A 1723 SER N . 30147 1 18 . 1 1 12 12 GLU H H 1 8.2855 0.005 . 1 . . . A 1724 GLU H . 30147 1 19 . 1 1 12 12 GLU C C 13 176.3393 0.25 . 1 . . . A 1724 GLU C . 30147 1 20 . 1 1 12 12 GLU CA C 13 56.6732 0.25 . 1 . . . A 1724 GLU CA . 30147 1 21 . 1 1 12 12 GLU CB C 13 30.3036 0.25 . 1 . . . A 1724 GLU CB . 30147 1 22 . 1 1 12 12 GLU N N 15 122.9389 0.09 . 1 . . . A 1724 GLU N . 30147 1 23 . 1 1 13 13 THR H H 1 8.0022 0.005 . 1 . . . A 1725 THR H . 30147 1 24 . 1 1 13 13 THR C C 13 174.1499 0.25 . 1 . . . A 1725 THR C . 30147 1 25 . 1 1 13 13 THR CA C 13 61.8790 0.25 . 1 . . . A 1725 THR CA . 30147 1 26 . 1 1 13 13 THR CB C 13 69.8853 0.25 . 1 . . . A 1725 THR CB . 30147 1 27 . 1 1 13 13 THR N N 15 115.8112 0.09 . 1 . . . A 1725 THR N . 30147 1 28 . 1 1 14 14 VAL H H 1 7.9234 0.005 . 1 . . . A 1726 VAL H . 30147 1 29 . 1 1 14 14 VAL C C 13 175.4486 0.25 . 1 . . . A 1726 VAL C . 30147 1 30 . 1 1 14 14 VAL CA C 13 61.9496 0.25 . 1 . . . A 1726 VAL CA . 30147 1 31 . 1 1 14 14 VAL CB C 13 32.9150 0.25 . 1 . . . A 1726 VAL CB . 30147 1 32 . 1 1 14 14 VAL N N 15 122.8659 0.09 . 1 . . . A 1726 VAL N . 30147 1 33 . 1 1 15 15 GLU H H 1 8.1921 0.005 . 1 . . . A 1727 GLU H . 30147 1 34 . 1 1 15 15 GLU CA C 13 54.0448 0.25 . 1 . . . A 1727 GLU CA . 30147 1 35 . 1 1 15 15 GLU CB C 13 29.8170 0.25 . 1 . . . A 1727 GLU CB . 30147 1 36 . 1 1 15 15 GLU N N 15 126.4479 0.09 . 1 . . . A 1727 GLU N . 30147 1 37 . 1 1 19 19 PRO C C 13 177.3264 0.25 . 1 . . . A 1731 PRO C . 30147 1 38 . 1 1 19 19 PRO CA C 13 63.8753 0.25 . 1 . . . A 1731 PRO CA . 30147 1 39 . 1 1 19 19 PRO CB C 13 31.8882 0.25 . 1 . . . A 1731 PRO CB . 30147 1 40 . 1 1 20 20 ALA H H 1 8.2550 0.005 . 1 . . . A 1732 ALA H . 30147 1 41 . 1 1 20 20 ALA C C 13 178.6393 0.25 . 1 . . . A 1732 ALA C . 30147 1 42 . 1 1 20 20 ALA CA C 13 53.8175 0.25 . 1 . . . A 1732 ALA CA . 30147 1 43 . 1 1 20 20 ALA CB C 13 19.0202 0.25 . 1 . . . A 1732 ALA CB . 30147 1 44 . 1 1 20 20 ALA N N 15 122.5653 0.09 . 1 . . . A 1732 ALA N . 30147 1 45 . 1 1 21 21 GLN H H 1 8.0089 0.005 . 1 . . . A 1733 GLN H . 30147 1 46 . 1 1 21 21 GLN C C 13 176.9502 0.25 . 1 . . . A 1733 GLN C . 30147 1 47 . 1 1 21 21 GLN CA C 13 57.1714 0.25 . 1 . . . A 1733 GLN CA . 30147 1 48 . 1 1 21 21 GLN CB C 13 29.0309 0.25 . 1 . . . A 1733 GLN CB . 30147 1 49 . 1 1 21 21 GLN N N 15 117.7537 0.09 . 1 . . . A 1733 GLN N . 30147 1 50 . 1 1 22 22 LEU H H 1 7.7829 0.005 . 1 . . . A 1734 LEU H . 30147 1 51 . 1 1 22 22 LEU C C 13 177.4190 0.25 . 1 . . . A 1734 LEU C . 30147 1 52 . 1 1 22 22 LEU CA C 13 56.7854 0.25 . 1 . . . A 1734 LEU CA . 30147 1 53 . 1 1 22 22 LEU CB C 13 42.0306 0.25 . 1 . . . A 1734 LEU CB . 30147 1 54 . 1 1 22 22 LEU N N 15 120.9312 0.09 . 1 . . . A 1734 LEU N . 30147 1 55 . 1 1 23 23 HIS H H 1 8.0803 0.005 . 1 . . . A 1735 HIS H . 30147 1 56 . 1 1 23 23 HIS C C 13 176.7604 0.25 . 1 . . . A 1735 HIS C . 30147 1 57 . 1 1 23 23 HIS CA C 13 58.3900 0.25 . 1 . . . A 1735 HIS CA . 30147 1 58 . 1 1 23 23 HIS CB C 13 29.3239 0.25 . 1 . . . A 1735 HIS CB . 30147 1 59 . 1 1 23 23 HIS N N 15 117.7411 0.09 . 1 . . . A 1735 HIS N . 30147 1 60 . 1 1 24 24 PHE H H 1 8.1122 0.005 . 1 . . . A 1736 PHE H . 30147 1 61 . 1 1 24 24 PHE C C 13 176.8991 0.25 . 1 . . . A 1736 PHE C . 30147 1 62 . 1 1 24 24 PHE CA C 13 61.1328 0.25 . 1 . . . A 1736 PHE CA . 30147 1 63 . 1 1 24 24 PHE CB C 13 38.7809 0.25 . 1 . . . A 1736 PHE CB . 30147 1 64 . 1 1 24 24 PHE N N 15 119.3114 0.09 . 1 . . . A 1736 PHE N . 30147 1 65 . 1 1 25 25 MET H H 1 8.2293 0.005 . 1 . . . A 1737 MET H . 30147 1 66 . 1 1 25 25 MET C C 13 177.7557 0.25 . 1 . . . A 1737 MET C . 30147 1 67 . 1 1 25 25 MET CA C 13 58.8660 0.25 . 1 . . . A 1737 MET CA . 30147 1 68 . 1 1 25 25 MET CB C 13 32.1222 0.25 . 1 . . . A 1737 MET CB . 30147 1 69 . 1 1 25 25 MET N N 15 118.5353 0.09 . 1 . . . A 1737 MET N . 30147 1 70 . 1 1 26 26 TYR H H 1 7.8404 0.005 . 1 . . . A 1738 TYR H . 30147 1 71 . 1 1 26 26 TYR C C 13 177.7948 0.25 . 1 . . . A 1738 TYR C . 30147 1 72 . 1 1 26 26 TYR CA C 13 60.4143 0.25 . 1 . . . A 1738 TYR CA . 30147 1 73 . 1 1 26 26 TYR CB C 13 37.7341 0.25 . 1 . . . A 1738 TYR CB . 30147 1 74 . 1 1 26 26 TYR N N 15 117.9139 0.09 . 1 . . . A 1738 TYR N . 30147 1 75 . 1 1 27 27 VAL H H 1 7.6770 0.005 . 1 . . . A 1739 VAL H . 30147 1 76 . 1 1 27 27 VAL C C 13 177.1475 0.25 . 1 . . . A 1739 VAL C . 30147 1 77 . 1 1 27 27 VAL CA C 13 66.7191 0.25 . 1 . . . A 1739 VAL CA . 30147 1 78 . 1 1 27 27 VAL CB C 13 31.4246 0.25 . 1 . . . A 1739 VAL CB . 30147 1 79 . 1 1 27 27 VAL N N 15 118.5196 0.09 . 1 . . . A 1739 VAL N . 30147 1 80 . 1 1 28 28 ALA H H 1 8.2165 0.005 . 1 . . . A 1740 ALA H . 30147 1 81 . 1 1 28 28 ALA C C 13 178.7659 0.25 . 1 . . . A 1740 ALA C . 30147 1 82 . 1 1 28 28 ALA CA C 13 55.3214 0.25 . 1 . . . A 1740 ALA CA . 30147 1 83 . 1 1 28 28 ALA CB C 13 17.8573 0.25 . 1 . . . A 1740 ALA CB . 30147 1 84 . 1 1 28 28 ALA N N 15 121.3142 0.09 . 1 . . . A 1740 ALA N . 30147 1 85 . 1 1 29 29 ALA H H 1 8.0648 0.005 . 1 . . . A 1741 ALA H . 30147 1 86 . 1 1 29 29 ALA C C 13 178.5788 0.25 . 1 . . . A 1741 ALA C . 30147 1 87 . 1 1 29 29 ALA CA C 13 55.4714 0.25 . 1 . . . A 1741 ALA CA . 30147 1 88 . 1 1 29 29 ALA CB C 13 18.1537 0.25 . 1 . . . A 1741 ALA CB . 30147 1 89 . 1 1 29 29 ALA N N 15 119.1342 0.09 . 1 . . . A 1741 ALA N . 30147 1 90 . 1 1 30 30 ALA H H 1 8.1860 0.005 . 1 . . . A 1742 ALA H . 30147 1 91 . 1 1 30 30 ALA C C 13 178.5853 0.25 . 1 . . . A 1742 ALA C . 30147 1 92 . 1 1 30 30 ALA CA C 13 55.5019 0.25 . 1 . . . A 1742 ALA CA . 30147 1 93 . 1 1 30 30 ALA CB C 13 18.1355 0.25 . 1 . . . A 1742 ALA CB . 30147 1 94 . 1 1 30 30 ALA N N 15 118.6171 0.09 . 1 . . . A 1742 ALA N . 30147 1 95 . 1 1 31 31 ALA H H 1 8.3528 0.005 . 1 . . . A 1743 ALA H . 30147 1 96 . 1 1 31 31 ALA C C 13 178.7082 0.25 . 1 . . . A 1743 ALA C . 30147 1 97 . 1 1 31 31 ALA CA C 13 55.4891 0.25 . 1 . . . A 1743 ALA CA . 30147 1 98 . 1 1 31 31 ALA CB C 13 17.8649 0.25 . 1 . . . A 1743 ALA CB . 30147 1 99 . 1 1 31 31 ALA N N 15 119.0190 0.09 . 1 . . . A 1743 ALA N . 30147 1 100 . 1 1 32 32 PHE H H 1 8.2685 0.005 . 1 . . . A 1744 PHE H . 30147 1 101 . 1 1 32 32 PHE C C 13 176.9921 0.25 . 1 . . . A 1744 PHE C . 30147 1 102 . 1 1 32 32 PHE CA C 13 61.8810 0.25 . 1 . . . A 1744 PHE CA . 30147 1 103 . 1 1 32 32 PHE CB C 13 39.0086 0.25 . 1 . . . A 1744 PHE CB . 30147 1 104 . 1 1 32 32 PHE N N 15 117.0612 0.09 . 1 . . . A 1744 PHE N . 30147 1 105 . 1 1 33 33 VAL H H 1 8.1860 0.005 . 1 . . . A 1745 VAL H . 30147 1 106 . 1 1 33 33 VAL C C 13 177.3581 0.25 . 1 . . . A 1745 VAL C . 30147 1 107 . 1 1 33 33 VAL CA C 13 67.3702 0.25 . 1 . . . A 1745 VAL CA . 30147 1 108 . 1 1 33 33 VAL CB C 13 31.3113 0.25 . 1 . . . A 1745 VAL CB . 30147 1 109 . 1 1 33 33 VAL N N 15 118.6171 0.09 . 1 . . . A 1745 VAL N . 30147 1 110 . 1 1 34 34 LEU H H 1 8.1538 0.005 . 1 . . . A 1746 LEU H . 30147 1 111 . 1 1 34 34 LEU C C 13 178.3724 0.25 . 1 . . . A 1746 LEU C . 30147 1 112 . 1 1 34 34 LEU CA C 13 58.8407 0.25 . 1 . . . A 1746 LEU CA . 30147 1 113 . 1 1 34 34 LEU CB C 13 41.7846 0.25 . 1 . . . A 1746 LEU CB . 30147 1 114 . 1 1 34 34 LEU N N 15 119.3846 0.09 . 1 . . . A 1746 LEU N . 30147 1 115 . 1 1 35 35 LEU H H 1 8.2697 0.005 . 1 . . . A 1747 LEU H . 30147 1 116 . 1 1 35 35 LEU CA C 13 58.3810 0.25 . 1 . . . A 1747 LEU CA . 30147 1 117 . 1 1 35 35 LEU CB C 13 41.6400 0.25 . 1 . . . A 1747 LEU CB . 30147 1 118 . 1 1 35 35 LEU N N 15 118.5962 0.09 . 1 . . . A 1747 LEU N . 30147 1 119 . 1 1 36 36 PHE H H 1 8.3536 0.005 . 1 . . . A 1748 PHE H . 30147 1 120 . 1 1 36 36 PHE C C 13 177.3252 0.25 . 1 . . . A 1748 PHE C . 30147 1 121 . 1 1 36 36 PHE CA C 13 61.8365 0.25 . 1 . . . A 1748 PHE CA . 30147 1 122 . 1 1 36 36 PHE CB C 13 38.7933 0.25 . 1 . . . A 1748 PHE CB . 30147 1 123 . 1 1 36 36 PHE N N 15 119.7792 0.09 . 1 . . . A 1748 PHE N . 30147 1 124 . 1 1 37 37 PHE H H 1 8.3528 0.005 . 1 . . . A 1749 PHE H . 30147 1 125 . 1 1 37 37 PHE C C 13 177.9521 0.25 . 1 . . . A 1749 PHE C . 30147 1 126 . 1 1 37 37 PHE CA C 13 62.0856 0.25 . 1 . . . A 1749 PHE CA . 30147 1 127 . 1 1 37 37 PHE CB C 13 38.8039 0.25 . 1 . . . A 1749 PHE CB . 30147 1 128 . 1 1 37 37 PHE N N 15 119.0190 0.09 . 1 . . . A 1749 PHE N . 30147 1 129 . 1 1 38 38 VAL H H 1 8.4780 0.005 . 1 . . . A 1750 VAL H . 30147 1 130 . 1 1 38 38 VAL C C 13 177.8393 0.25 . 1 . . . A 1750 VAL C . 30147 1 131 . 1 1 38 38 VAL CA C 13 66.9484 0.25 . 1 . . . A 1750 VAL CA . 30147 1 132 . 1 1 38 38 VAL CB C 13 31.3496 0.25 . 1 . . . A 1750 VAL CB . 30147 1 133 . 1 1 38 38 VAL N N 15 119.1186 0.09 . 1 . . . A 1750 VAL N . 30147 1 134 . 1 1 39 39 GLY H H 1 8.6110 0.005 . 1 . . . A 1751 GLY H . 30147 1 135 . 1 1 39 39 GLY C C 13 174.8709 0.25 . 1 . . . A 1751 GLY C . 30147 1 136 . 1 1 39 39 GLY CA C 13 47.6247 0.25 . 1 . . . A 1751 GLY CA . 30147 1 137 . 1 1 39 39 GLY N N 15 107.3790 0.09 . 1 . . . A 1751 GLY N . 30147 1 138 . 1 1 40 40 CYS H H 1 8.1130 0.005 . 1 . . . A 1752 CYS H . 30147 1 139 . 1 1 40 40 CYS C C 13 176.4704 0.25 . 1 . . . A 1752 CYS C . 30147 1 140 . 1 1 40 40 CYS CA C 13 64.5269 0.25 . 1 . . . A 1752 CYS CA . 30147 1 141 . 1 1 40 40 CYS CB C 13 26.8053 0.25 . 1 . . . A 1752 CYS CB . 30147 1 142 . 1 1 40 40 CYS N N 15 118.8160 0.09 . 1 . . . A 1752 CYS N . 30147 1 143 . 1 1 41 41 GLY H H 1 8.1245 0.005 . 1 . . . A 1753 GLY H . 30147 1 144 . 1 1 41 41 GLY C C 13 175.3739 0.25 . 1 . . . A 1753 GLY C . 30147 1 145 . 1 1 41 41 GLY CA C 13 47.5383 0.25 . 1 . . . A 1753 GLY CA . 30147 1 146 . 1 1 41 41 GLY N N 15 107.0459 0.09 . 1 . . . A 1753 GLY N . 30147 1 147 . 1 1 42 42 VAL H H 1 8.2606 0.005 . 1 . . . A 1754 VAL H . 30147 1 148 . 1 1 42 42 VAL C C 13 178.2195 0.25 . 1 . . . A 1754 VAL C . 30147 1 149 . 1 1 42 42 VAL CA C 13 66.4633 0.25 . 1 . . . A 1754 VAL CA . 30147 1 150 . 1 1 42 42 VAL N N 15 121.9400 0.09 . 1 . . . A 1754 VAL N . 30147 1 151 . 1 1 43 43 LEU H H 1 7.8237 0.005 . 1 . . . A 1755 LEU H . 30147 1 152 . 1 1 43 43 LEU C C 13 179.1146 0.25 . 1 . . . A 1755 LEU C . 30147 1 153 . 1 1 43 43 LEU N N 15 120.1048 0.09 . 1 . . . A 1755 LEU N . 30147 1 154 . 1 1 44 44 LEU H H 1 8.1390 0.005 . 1 . . . A 1756 LEU H . 30147 1 155 . 1 1 44 44 LEU C C 13 178.2898 0.25 . 1 . . . A 1756 LEU C . 30147 1 156 . 1 1 44 44 LEU CA C 13 57.1246 0.25 . 1 . . . A 1756 LEU CA . 30147 1 157 . 1 1 44 44 LEU CB C 13 41.9701 0.25 . 1 . . . A 1756 LEU CB . 30147 1 158 . 1 1 44 44 LEU N N 15 118.1051 0.09 . 1 . . . A 1756 LEU N . 30147 1 159 . 1 1 45 45 SER H H 1 7.7272 0.005 . 1 . . . A 1757 SER H . 30147 1 160 . 1 1 45 45 SER C C 13 175.7242 0.25 . 1 . . . A 1757 SER C . 30147 1 161 . 1 1 45 45 SER CA C 13 60.7150 0.25 . 1 . . . A 1757 SER CA . 30147 1 162 . 1 1 45 45 SER CB C 13 63.6001 0.25 . 1 . . . A 1757 SER CB . 30147 1 163 . 1 1 45 45 SER N N 15 114.1808 0.09 . 1 . . . A 1757 SER N . 30147 1 164 . 1 1 46 46 ARG H H 1 7.6909 0.005 . 1 . . . A 1758 ARG H . 30147 1 165 . 1 1 46 46 ARG C C 13 177.1557 0.25 . 1 . . . A 1758 ARG C . 30147 1 166 . 1 1 46 46 ARG CA C 13 57.6027 0.25 . 1 . . . A 1758 ARG CA . 30147 1 167 . 1 1 46 46 ARG CB C 13 30.5127 0.25 . 1 . . . A 1758 ARG CB . 30147 1 168 . 1 1 46 46 ARG N N 15 121.0586 0.09 . 1 . . . A 1758 ARG N . 30147 1 169 . 1 1 47 47 LYS H H 1 7.8237 0.005 . 1 . . . A 1759 LYS H . 30147 1 170 . 1 1 47 47 LYS C C 13 176.9984 0.25 . 1 . . . A 1759 LYS C . 30147 1 171 . 1 1 47 47 LYS CA C 13 57.3325 0.25 . 1 . . . A 1759 LYS CA . 30147 1 172 . 1 1 47 47 LYS CB C 13 32.7040 0.25 . 1 . . . A 1759 LYS CB . 30147 1 173 . 1 1 47 47 LYS N N 15 120.1048 0.09 . 1 . . . A 1759 LYS N . 30147 1 174 . 1 1 48 48 ARG H H 1 7.8824 0.005 . 1 . . . A 1760 ARG H . 30147 1 175 . 1 1 48 48 ARG C C 13 176.5053 0.25 . 1 . . . A 1760 ARG C . 30147 1 176 . 1 1 48 48 ARG CA C 13 56.8631 0.25 . 1 . . . A 1760 ARG CA . 30147 1 177 . 1 1 48 48 ARG CB C 13 30.6437 0.25 . 1 . . . A 1760 ARG CB . 30147 1 178 . 1 1 48 48 ARG N N 15 120.2304 0.09 . 1 . . . A 1760 ARG N . 30147 1 179 . 1 1 49 49 ARG H H 1 7.9693 0.005 . 1 . . . A 1761 ARG H . 30147 1 180 . 1 1 49 49 ARG C C 13 176.3997 0.25 . 1 . . . A 1761 ARG C . 30147 1 181 . 1 1 49 49 ARG CA C 13 56.7160 0.25 . 1 . . . A 1761 ARG CA . 30147 1 182 . 1 1 49 49 ARG CB C 13 30.7581 0.25 . 1 . . . A 1761 ARG CB . 30147 1 183 . 1 1 49 49 ARG N N 15 121.0306 0.09 . 1 . . . A 1761 ARG N . 30147 1 184 . 1 1 50 50 ARG H H 1 8.0658 0.005 . 1 . . . A 1762 ARG H . 30147 1 185 . 1 1 50 50 ARG C C 13 176.2058 0.25 . 1 . . . A 1762 ARG C . 30147 1 186 . 1 1 50 50 ARG CA C 13 56.4842 0.25 . 1 . . . A 1762 ARG CA . 30147 1 187 . 1 1 50 50 ARG CB C 13 30.7609 0.25 . 1 . . . A 1762 ARG CB . 30147 1 188 . 1 1 50 50 ARG N N 15 121.3536 0.09 . 1 . . . A 1762 ARG N . 30147 1 189 . 1 1 51 51 GLN H H 1 8.0891 0.005 . 1 . . . A 1763 GLN H . 30147 1 190 . 1 1 51 51 GLN C C 13 175.6810 0.25 . 1 . . . A 1763 GLN C . 30147 1 191 . 1 1 51 51 GLN CA C 13 56.1482 0.25 . 1 . . . A 1763 GLN CA . 30147 1 192 . 1 1 51 51 GLN CB C 13 29.4302 0.25 . 1 . . . A 1763 GLN CB . 30147 1 193 . 1 1 51 51 GLN N N 15 120.8144 0.09 . 1 . . . A 1763 GLN N . 30147 1 194 . 1 1 52 52 HIS H H 1 8.2512 0.005 . 1 . . . A 1764 HIS H . 30147 1 195 . 1 1 52 52 HIS C C 13 174.9845 0.25 . 1 . . . A 1764 HIS C . 30147 1 196 . 1 1 52 52 HIS CA C 13 55.8380 0.25 . 1 . . . A 1764 HIS CA . 30147 1 197 . 1 1 52 52 HIS CB C 13 29.3982 0.25 . 1 . . . A 1764 HIS CB . 30147 1 198 . 1 1 52 52 HIS N N 15 119.3142 0.09 . 1 . . . A 1764 HIS N . 30147 1 199 . 1 1 53 53 GLY H H 1 8.2682 0.005 . 1 . . . A 1765 GLY H . 30147 1 200 . 1 1 53 53 GLY C C 13 173.7442 0.25 . 1 . . . A 1765 GLY C . 30147 1 201 . 1 1 53 53 GLY CA C 13 45.5020 0.25 . 1 . . . A 1765 GLY CA . 30147 1 202 . 1 1 53 53 GLY N N 15 110.0127 0.09 . 1 . . . A 1765 GLY N . 30147 1 203 . 1 1 54 54 GLN H H 1 8.0371 0.005 . 1 . . . A 1766 GLN H . 30147 1 204 . 1 1 54 54 GLN C C 13 175.5279 0.25 . 1 . . . A 1766 GLN C . 30147 1 205 . 1 1 54 54 GLN CA C 13 55.8368 0.25 . 1 . . . A 1766 GLN CA . 30147 1 206 . 1 1 54 54 GLN CB C 13 29.6699 0.25 . 1 . . . A 1766 GLN CB . 30147 1 207 . 1 1 54 54 GLN N N 15 119.9602 0.09 . 1 . . . A 1766 GLN N . 30147 1 208 . 1 1 55 55 LEU H H 1 8.0613 0.005 . 1 . . . A 1767 LEU H . 30147 1 209 . 1 1 55 55 LEU C C 13 176.1160 0.25 . 1 . . . A 1767 LEU C . 30147 1 210 . 1 1 55 55 LEU CA C 13 55.4128 0.25 . 1 . . . A 1767 LEU CA . 30147 1 211 . 1 1 55 55 LEU CB C 13 42.5915 0.25 . 1 . . . A 1767 LEU CB . 30147 1 212 . 1 1 55 55 LEU N N 15 122.5179 0.09 . 1 . . . A 1767 LEU N . 30147 1 213 . 1 1 56 56 TRP H H 1 7.7326 0.005 . 1 . . . A 1768 TRP H . 30147 1 214 . 1 1 56 56 TRP C C 13 174.5698 0.25 . 1 . . . A 1768 TRP C . 30147 1 215 . 1 1 56 56 TRP CA C 13 57.2801 0.25 . 1 . . . A 1768 TRP CA . 30147 1 216 . 1 1 56 56 TRP CB C 13 29.9751 0.25 . 1 . . . A 1768 TRP CB . 30147 1 217 . 1 1 56 56 TRP N N 15 120.3762 0.09 . 1 . . . A 1768 TRP N . 30147 1 218 . 1 1 57 57 PHE H H 1 7.5280 0.005 . 1 . . . A 1769 PHE H . 30147 1 219 . 1 1 57 57 PHE CA C 13 55.2301 0.25 . 1 . . . A 1769 PHE CA . 30147 1 220 . 1 1 57 57 PHE CB C 13 39.6401 0.25 . 1 . . . A 1769 PHE CB . 30147 1 221 . 1 1 57 57 PHE N N 15 121.2243 0.09 . 1 . . . A 1769 PHE N . 30147 1 222 . 1 1 58 58 PRO C C 13 175.5141 0.25 . 1 . . . A 1770 PRO C . 30147 1 223 . 1 1 58 58 PRO CA C 13 63.3046 0.25 . 1 . . . A 1770 PRO CA . 30147 1 224 . 1 1 58 58 PRO CB C 13 31.46 0.25 . 1 . . . A 1770 PRO CB . 30147 1 225 . 1 1 59 59 GLU H H 1 7.6645 0.005 . 1 . . . A 1771 GLU H . 30147 1 226 . 1 1 59 59 GLU CA C 13 57.8649 0.25 . 1 . . . A 1771 GLU CA . 30147 1 227 . 1 1 59 59 GLU CB C 13 31.4557 0.25 . 1 . . . A 1771 GLU CB . 30147 1 228 . 1 1 59 59 GLU N N 15 125.6644 0.09 . 1 . . . A 1771 GLU N . 30147 1 stop_ save_