data_30119 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30119 _Entry.Title ; Connexin 26 WT peptide NMR Structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-17 _Entry.Accession_date 2016-06-17 _Entry.Last_release_date 2016-09-23 _Entry.Original_release_date 2016-09-23 _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 T. Dowd T. L. . . 30119 2 T. Bargiello T. A. . . 30119 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Connexin26 NMR structure peptide' . 30119 'TRANSPORT PROTEIN' . 30119 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30119 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 30119 '1H chemical shifts' 133 30119 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 . . 2016-09-23 . original BMRB . 30119 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30120 'Connexin 26 G12R mutant' 30119 BMRB 30123 'Connexin 32 G12R N-Terminal Mutant' 30119 PDB 5KJ3 'BMRB Entry Tracking System' 30119 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30119 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.abb.2016.06.019 _Citation.PubMed_ID 27378082 _Citation.Full_citation . _Citation.Title ; Structural studies of N-terminal mutants of Connexin 26 and Connexin 32 using (1)H NMR spectroscopy. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume 608 _Citation.Journal_issue . _Citation.Journal_ASTM ABBIA4 _Citation.Journal_ISSN 1096-0384 _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 8 _Citation.Page_last 19 _Citation.Year 2016 _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 Y. Batir Y. . . . 30119 1 2 T. Bargiello T. A. . . 30119 1 3 T. Dowd T. L. . . 30119 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30119 _Assembly.ID 1 _Assembly.Name 'Gap junction beta-2 protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 . . . . . . 30119 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30119 _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 ; XMDWGTLQTILGGVNKHSTS IGK ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2372.720 _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 Connexin-26 na 30119 1 Cx26 na 30119 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 . ACE . 30119 1 2 . MET . 30119 1 3 . ASP . 30119 1 4 . TRP . 30119 1 5 . GLY . 30119 1 6 . THR . 30119 1 7 . LEU . 30119 1 8 . GLN . 30119 1 9 . THR . 30119 1 10 . ILE . 30119 1 11 . LEU . 30119 1 12 . GLY . 30119 1 13 . GLY . 30119 1 14 . VAL . 30119 1 15 . ASN . 30119 1 16 . LYS . 30119 1 17 . HIS . 30119 1 18 . SER . 30119 1 19 . THR . 30119 1 20 . SER . 30119 1 21 . ILE . 30119 1 22 . GLY . 30119 1 23 . LYS . 30119 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 . ACE 1 1 30119 1 . MET 2 2 30119 1 . ASP 3 3 30119 1 . TRP 4 4 30119 1 . GLY 5 5 30119 1 . THR 6 6 30119 1 . LEU 7 7 30119 1 . GLN 8 8 30119 1 . THR 9 9 30119 1 . ILE 10 10 30119 1 . LEU 11 11 30119 1 . GLY 12 12 30119 1 . GLY 13 13 30119 1 . VAL 14 14 30119 1 . ASN 15 15 30119 1 . LYS 16 16 30119 1 . HIS 17 17 30119 1 . SER 18 18 30119 1 . THR 19 19 30119 1 . SER 20 20 30119 1 . ILE 21 21 30119 1 . GLY 22 22 30119 1 . LYS 23 23 30119 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 30119 _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 . . . . . . . . . . . . . 30119 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 30119 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30119 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 30119 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 30119 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 30119 ACE CC=O SMILES_CANONICAL CACTVS 3.341 30119 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30119 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 30119 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 30119 ACE O=CC SMILES ACDLabs 10.04 30119 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 30119 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30119 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 30119 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 30119 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 30119 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 30119 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 30119 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 30119 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 30119 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 30119 ACE 2 . SING C CH3 no N 2 . 30119 ACE 3 . SING C H no N 3 . 30119 ACE 4 . SING CH3 H1 no N 4 . 30119 ACE 5 . SING CH3 H2 no N 5 . 30119 ACE 6 . SING CH3 H3 no N 6 . 30119 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30119 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM ACE-MET-ASP-TRP-GLY-THR-LEU-GLN-THR-ILE-LEU-GLY-GLY-VAL-ASN-LYS-HIS-SER-THR-SER-ILE-GLY-LYS, 100 mM KCl, 100 uM TSP, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM 0.1 . . . 30119 1 2 KCl 'natural abundance' . . . . . . 100 . . mM 0.1 . . . 30119 1 3 TSP 'natural abundance' . . . . . . 100 . . uM 2 . . . 30119 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30119 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 0.01 M 30119 1 pH 7.0 0.05 pH 30119 1 pressure 1 0.01 atm 30119 1 temperature 288 0.2 K 30119 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30119 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30119 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30119 1 'structure calculation' 30119 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30119 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30119 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30119 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30119 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30119 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30119 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30119 _Software.ID 4 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30119 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30119 4 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 30119 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30119 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 30119 _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 Varian INOVA . 600 . . . 30119 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 30119 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 30119 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30119 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30119 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30119 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 30119 _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 TSP 'methyl protons' . . . . ppm 4.78 internal direct 1.0 . . . . . 30119 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 30119 _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_2 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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-1H TOCSY' . . . 30119 1 2 '2D 1H-1H NOESY' . . . 30119 1 3 '2D 1H-13C HSQC' . . . 30119 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 2 2 MET HA H 1 4.3360 0.02 . 1 . . . A 1 MET HA . 30119 1 2 . 1 1 2 2 MET HB3 H 1 1.8140 0.02 . 1 . . . A 1 MET HB3 . 30119 1 3 . 1 1 2 2 MET HG3 H 1 2.3910 0.02 . 2 . . . A 1 MET HG3 . 30119 1 4 . 1 1 2 2 MET CA C 13 56.1200 0.02 . 1 . . . A 1 MET CA . 30119 1 5 . 1 1 2 2 MET CB C 13 32.9800 0.02 . 1 . . . A 1 MET CB . 30119 1 6 . 1 1 3 3 ASP H H 1 8.3800 0.02 . 1 . . . A 2 ASP H . 30119 1 7 . 1 1 3 3 ASP HA H 1 4.6330 0.02 . 1 . . . A 2 ASP HA . 30119 1 8 . 1 1 3 3 ASP HB2 H 1 2.6340 0.02 . 2 . . . A 2 ASP HB2 . 30119 1 9 . 1 1 3 3 ASP HB3 H 1 2.7040 0.02 . 2 . . . A 2 ASP HB3 . 30119 1 10 . 1 1 3 3 ASP CA C 13 53.7490 0.02 . 1 . . . A 2 ASP CA . 30119 1 11 . 1 1 3 3 ASP CB C 13 41.1620 0.02 . 1 . . . A 2 ASP CB . 30119 1 12 . 1 1 4 4 TRP H H 1 8.3420 0.02 . 1 . . . A 3 TRP H . 30119 1 13 . 1 1 4 4 TRP HA H 1 4.5520 0.02 . 1 . . . A 3 TRP HA . 30119 1 14 . 1 1 4 4 TRP HB2 H 1 3.3590 0.02 . 2 . . . A 3 TRP HB2 . 30119 1 15 . 1 1 4 4 TRP HB3 H 1 3.2900 0.02 . 2 . . . A 3 TRP HB3 . 30119 1 16 . 1 1 4 4 TRP HD1 H 1 7.2960 0.02 . 1 . . . A 3 TRP HD1 . 30119 1 17 . 1 1 4 4 TRP HE1 H 1 10.1560 0.02 . 1 . . . A 3 TRP HE1 . 30119 1 18 . 1 1 4 4 TRP HE3 H 1 7.6300 0.02 . 1 . . . A 3 TRP HE3 . 30119 1 19 . 1 1 4 4 TRP HZ2 H 1 7.4980 0.02 . 1 . . . A 3 TRP HZ2 . 30119 1 20 . 1 1 4 4 TRP HZ3 H 1 7.1580 0.02 . 1 . . . A 3 TRP HZ3 . 30119 1 21 . 1 1 4 4 TRP HH2 H 1 7.2410 0.02 . 1 . . . A 3 TRP HH2 . 30119 1 22 . 1 1 4 4 TRP CA C 13 58.4940 0.02 . 1 . . . A 3 TRP CA . 30119 1 23 . 1 1 4 4 TRP CB C 13 29.4280 0.02 . 1 . . . A 3 TRP CB . 30119 1 24 . 1 1 5 5 GLY H H 1 8.5190 0.02 . 1 . . . A 4 GLY H . 30119 1 25 . 1 1 5 5 GLY HA2 H 1 3.8510 0.02 . 2 . . . A 4 GLY HA2 . 30119 1 26 . 1 1 5 5 GLY HA3 H 1 3.9300 0.02 . 2 . . . A 4 GLY HA3 . 30119 1 27 . 1 1 5 5 GLY CA C 13 46.0630 0.02 . 1 . . . A 4 GLY CA . 30119 1 28 . 1 1 6 6 THR H H 1 8.0060 0.02 . 1 . . . A 5 THR H . 30119 1 29 . 1 1 6 6 THR HA H 1 4.2460 0.02 . 1 . . . A 5 THR HA . 30119 1 30 . 1 1 6 6 THR HB H 1 4.2400 0.02 . 1 . . . A 5 THR HB . 30119 1 31 . 1 1 6 6 THR HG21 H 1 1.2330 0.02 . 1 . . . A 5 THR HG21 . 30119 1 32 . 1 1 6 6 THR HG22 H 1 1.2330 0.02 . 1 . . . A 5 THR HG22 . 30119 1 33 . 1 1 6 6 THR HG23 H 1 1.2330 0.02 . 1 . . . A 5 THR HG23 . 30119 1 34 . 1 1 6 6 THR CA C 13 63.0470 0.02 . 1 . . . A 5 THR CA . 30119 1 35 . 1 1 6 6 THR CB C 13 69.6100 0.02 . 1 . . . A 5 THR CB . 30119 1 36 . 1 1 7 7 LEU H H 1 8.2270 0.02 . 1 . . . A 6 LEU H . 30119 1 37 . 1 1 7 7 LEU HA H 1 4.2760 0.02 . 1 . . . A 6 LEU HA . 30119 1 38 . 1 1 7 7 LEU HB3 H 1 1.6210 0.02 . 2 . . . A 6 LEU HB3 . 30119 1 39 . 1 1 7 7 LEU HG H 1 1.6870 0.02 . 1 . . . A 6 LEU HG . 30119 1 40 . 1 1 7 7 LEU HD11 H 1 0.8770 0.02 . 2 . . . A 6 LEU HD11 . 30119 1 41 . 1 1 7 7 LEU HD12 H 1 0.8770 0.02 . 2 . . . A 6 LEU HD12 . 30119 1 42 . 1 1 7 7 LEU HD13 H 1 0.8770 0.02 . 2 . . . A 6 LEU HD13 . 30119 1 43 . 1 1 7 7 LEU HD21 H 1 0.9150 0.02 . 2 . . . A 6 LEU HD21 . 30119 1 44 . 1 1 7 7 LEU HD22 H 1 0.9150 0.02 . 2 . . . A 6 LEU HD22 . 30119 1 45 . 1 1 7 7 LEU HD23 H 1 0.9150 0.02 . 2 . . . A 6 LEU HD23 . 30119 1 46 . 1 1 7 7 LEU CA C 13 56.2010 0.02 . 1 . . . A 6 LEU CA . 30119 1 47 . 1 1 7 7 LEU CB C 13 42.1200 0.02 . 1 . . . A 6 LEU CB . 30119 1 48 . 1 1 8 8 GLN H H 1 8.2910 0.02 . 1 . . . A 7 GLN H . 30119 1 49 . 1 1 8 8 GLN HA H 1 4.2240 0.02 . 1 . . . A 7 GLN HA . 30119 1 50 . 1 1 8 8 GLN HB2 H 1 2.0440 0.02 . 2 . . . A 7 GLN HB2 . 30119 1 51 . 1 1 8 8 GLN HB3 H 1 1.9490 0.02 . 2 . . . A 7 GLN HB3 . 30119 1 52 . 1 1 8 8 GLN HG3 H 1 2.2270 0.02 . 2 . . . A 7 GLN HG3 . 30119 1 53 . 1 1 8 8 GLN HE21 H 1 6.8300 0.02 . 2 . . . A 7 GLN HE21 . 30119 1 54 . 1 1 8 8 GLN HE22 H 1 7.2870 0.02 . 2 . . . A 7 GLN HE22 . 30119 1 55 . 1 1 8 8 GLN CA C 13 56.5640 0.02 . 1 . . . A 7 GLN CA . 30119 1 56 . 1 1 8 8 GLN CB C 13 29.0930 0.02 . 1 . . . A 7 GLN CB . 30119 1 57 . 1 1 9 9 THR H H 1 8.0870 0.02 . 1 . . . A 8 THR H . 30119 1 58 . 1 1 9 9 THR HA H 1 4.2630 0.02 . 1 . . . A 8 THR HA . 30119 1 59 . 1 1 9 9 THR HB H 1 4.2220 0.02 . 1 . . . A 8 THR HB . 30119 1 60 . 1 1 9 9 THR HG21 H 1 1.2030 0.02 . 1 . . . A 8 THR HG21 . 30119 1 61 . 1 1 9 9 THR HG22 H 1 1.2030 0.02 . 1 . . . A 8 THR HG22 . 30119 1 62 . 1 1 9 9 THR HG23 H 1 1.2030 0.02 . 1 . . . A 8 THR HG23 . 30119 1 63 . 1 1 9 9 THR CA C 13 62.9700 0.02 . 1 . . . A 8 THR CA . 30119 1 64 . 1 1 9 9 THR CB C 13 69.5880 0.02 . 1 . . . A 8 THR CB . 30119 1 65 . 1 1 10 10 ILE H H 1 8.1300 0.02 . 1 . . . A 9 ILE H . 30119 1 66 . 1 1 10 10 ILE HA H 1 4.1280 0.02 . 1 . . . A 9 ILE HA . 30119 1 67 . 1 1 10 10 ILE HB H 1 1.9000 0.02 . 1 . . . A 9 ILE HB . 30119 1 68 . 1 1 10 10 ILE HG12 H 1 1.5080 0.02 . 2 . . . A 9 ILE HG12 . 30119 1 69 . 1 1 10 10 ILE HG13 H 1 1.1900 0.02 . 2 . . . A 9 ILE HG13 . 30119 1 70 . 1 1 10 10 ILE HG21 H 1 0.8970 0.02 . 1 . . . A 9 ILE HG21 . 30119 1 71 . 1 1 10 10 ILE HG22 H 1 0.8970 0.02 . 1 . . . A 9 ILE HG22 . 30119 1 72 . 1 1 10 10 ILE HG23 H 1 0.8970 0.02 . 1 . . . A 9 ILE HG23 . 30119 1 73 . 1 1 10 10 ILE HD11 H 1 0.8490 0.02 . 1 . . . A 9 ILE HD11 . 30119 1 74 . 1 1 10 10 ILE HD12 H 1 0.8490 0.02 . 1 . . . A 9 ILE HD12 . 30119 1 75 . 1 1 10 10 ILE HD13 H 1 0.8490 0.02 . 1 . . . A 9 ILE HD13 . 30119 1 76 . 1 1 10 10 ILE CA C 13 61.8840 0.02 . 1 . . . A 9 ILE CA . 30119 1 77 . 1 1 10 10 ILE CB C 13 38.6650 0.02 . 1 . . . A 9 ILE CB . 30119 1 78 . 1 1 11 11 LEU H H 1 8.3780 0.02 . 1 . . . A 10 LEU H . 30119 1 79 . 1 1 11 11 LEU HA H 1 4.3320 0.02 . 1 . . . A 10 LEU HA . 30119 1 80 . 1 1 11 11 LEU HB2 H 1 1.5850 0.02 . 2 . . . A 10 LEU HB2 . 30119 1 81 . 1 1 11 11 LEU HB3 H 1 1.6870 0.02 . 2 . . . A 10 LEU HB3 . 30119 1 82 . 1 1 11 11 LEU HG H 1 1.6400 0.02 . 1 . . . A 10 LEU HG . 30119 1 83 . 1 1 11 11 LEU HD11 H 1 0.8700 0.02 . 2 . . . A 10 LEU HD11 . 30119 1 84 . 1 1 11 11 LEU HD12 H 1 0.8700 0.02 . 2 . . . A 10 LEU HD12 . 30119 1 85 . 1 1 11 11 LEU HD13 H 1 0.8700 0.02 . 2 . . . A 10 LEU HD13 . 30119 1 86 . 1 1 11 11 LEU HD21 H 1 0.9160 0.02 . 2 . . . A 10 LEU HD21 . 30119 1 87 . 1 1 11 11 LEU HD22 H 1 0.9160 0.02 . 2 . . . A 10 LEU HD22 . 30119 1 88 . 1 1 11 11 LEU HD23 H 1 0.9160 0.02 . 2 . . . A 10 LEU HD23 . 30119 1 89 . 1 1 11 11 LEU CA C 13 55.5460 0.02 . 1 . . . A 10 LEU CA . 30119 1 90 . 1 1 11 11 LEU CB C 13 42.1200 0.02 . 1 . . . A 10 LEU CB . 30119 1 91 . 1 1 12 12 GLY H H 1 8.3690 0.02 . 1 . . . A 11 GLY H . 30119 1 92 . 1 1 12 12 GLY HA3 H 1 3.9750 0.02 . 2 . . . A 11 GLY HA3 . 30119 1 93 . 1 1 12 12 GLY CA C 13 45.3570 0.02 . 1 . . . A 11 GLY CA . 30119 1 94 . 1 1 13 13 GLY H H 1 8.2290 0.02 . 1 . . . A 12 GLY H . 30119 1 95 . 1 1 13 13 GLY HA2 H 1 3.9890 0.02 . 2 . . . A 12 GLY HA2 . 30119 1 96 . 1 1 13 13 GLY CA C 13 45.2700 0.02 . 1 . . . A 12 GLY CA . 30119 1 97 . 1 1 14 14 VAL H H 1 8.0740 0.02 . 1 . . . A 13 VAL H . 30119 1 98 . 1 1 14 14 VAL HA H 1 4.1010 0.02 . 1 . . . A 13 VAL HA . 30119 1 99 . 1 1 14 14 VAL HB H 1 2.0990 0.02 . 1 . . . A 13 VAL HB . 30119 1 100 . 1 1 14 14 VAL HG11 H 1 0.9380 0.02 . 2 . . . A 13 VAL HG11 . 30119 1 101 . 1 1 14 14 VAL HG12 H 1 0.9380 0.02 . 2 . . . A 13 VAL HG12 . 30119 1 102 . 1 1 14 14 VAL HG13 H 1 0.9380 0.02 . 2 . . . A 13 VAL HG13 . 30119 1 103 . 1 1 14 14 VAL CA C 13 62.5480 0.02 . 1 . . . A 13 VAL CA . 30119 1 104 . 1 1 14 14 VAL CB C 13 32.8600 0.02 . 1 . . . A 13 VAL CB . 30119 1 105 . 1 1 15 15 ASN H H 1 8.5840 0.02 . 1 . . . A 14 ASN H . 30119 1 106 . 1 1 15 15 ASN HA H 1 4.7140 0.02 . 1 . . . A 14 ASN HA . 30119 1 107 . 1 1 15 15 ASN HB2 H 1 2.8330 0.02 . 2 . . . A 14 ASN HB2 . 30119 1 108 . 1 1 15 15 ASN HB3 H 1 2.7560 0.02 . 2 . . . A 14 ASN HB3 . 30119 1 109 . 1 1 15 15 ASN HD21 H 1 6.9990 0.02 . 2 . . . A 14 ASN HD21 . 30119 1 110 . 1 1 15 15 ASN HD22 H 1 7.6600 0.02 . 2 . . . A 14 ASN HD22 . 30119 1 111 . 1 1 15 15 ASN CA C 13 53.1950 0.02 . 1 . . . A 14 ASN CA . 30119 1 112 . 1 1 15 15 ASN CB C 13 38.8190 0.02 . 1 . . . A 14 ASN CB . 30119 1 113 . 1 1 16 16 LYS H H 1 8.3540 0.02 . 1 . . . A 15 LYS H . 30119 1 114 . 1 1 16 16 LYS HA H 1 4.2510 0.02 . 1 . . . A 15 LYS HA . 30119 1 115 . 1 1 16 16 LYS HB3 H 1 1.7730 0.02 . 2 . . . A 15 LYS HB3 . 30119 1 116 . 1 1 16 16 LYS HG2 H 1 1.3400 0.02 . 2 . . . A 15 LYS HG2 . 30119 1 117 . 1 1 16 16 LYS HD3 H 1 1.6580 0.02 . 1 . . . A 15 LYS HD3 . 30119 1 118 . 1 1 16 16 LYS HE3 H 1 2.9860 0.02 . 2 . . . A 15 LYS HE3 . 30119 1 119 . 1 1 16 16 LYS CA C 13 56.2330 0.02 . 1 . . . A 15 LYS CA . 30119 1 120 . 1 1 16 16 LYS CB C 13 32.8600 0.02 . 1 . . . A 15 LYS CB . 30119 1 121 . 1 1 17 17 HIS H H 1 8.4370 0.02 . 1 . . . A 16 HIS H . 30119 1 122 . 1 1 17 17 HIS HA H 1 4.6890 0.02 . 1 . . . A 16 HIS HA . 30119 1 123 . 1 1 17 17 HIS HB2 H 1 3.2060 0.02 . 2 . . . A 16 HIS HB2 . 30119 1 124 . 1 1 17 17 HIS HB3 H 1 3.1220 0.02 . 2 . . . A 16 HIS HB3 . 30119 1 125 . 1 1 17 17 HIS HD1 H 1 7.1620 0.02 . 1 . . . A 16 HIS HD1 . 30119 1 126 . 1 1 17 17 HIS HD2 H 1 7.1620 0.02 . 1 . . . A 16 HIS HD2 . 30119 1 127 . 1 1 17 17 HIS HE1 H 1 8.0910 0.02 . 1 . . . A 16 HIS HE1 . 30119 1 128 . 1 1 17 17 HIS CA C 13 56.0920 0.02 . 1 . . . A 16 HIS CA . 30119 1 129 . 1 1 17 17 HIS CB C 13 30.2750 0.02 . 1 . . . A 16 HIS CB . 30119 1 130 . 1 1 18 18 SER H H 1 8.3350 0.02 . 1 . . . A 17 SER H . 30119 1 131 . 1 1 18 18 SER HA H 1 4.5160 0.02 . 1 . . . A 17 SER HA . 30119 1 132 . 1 1 18 18 SER HB2 H 1 3.9150 0.02 . 2 . . . A 17 SER HB2 . 30119 1 133 . 1 1 18 18 SER HB3 H 1 3.8690 0.02 . 2 . . . A 17 SER HB3 . 30119 1 134 . 1 1 18 18 SER CA C 13 58.4030 0.02 . 1 . . . A 17 SER CA . 30119 1 135 . 1 1 18 18 SER CB C 13 63.8470 0.02 . 1 . . . A 17 SER CB . 30119 1 136 . 1 1 19 19 THR H H 1 8.3510 0.02 . 1 . . . A 18 THR H . 30119 1 137 . 1 1 19 19 THR HA H 1 4.4340 0.02 . 1 . . . A 18 THR HA . 30119 1 138 . 1 1 19 19 THR HB H 1 4.3190 0.02 . 1 . . . A 18 THR HB . 30119 1 139 . 1 1 19 19 THR HG21 H 1 1.2430 0.02 . 1 . . . A 18 THR HG21 . 30119 1 140 . 1 1 19 19 THR HG22 H 1 1.2430 0.02 . 1 . . . A 18 THR HG22 . 30119 1 141 . 1 1 19 19 THR HG23 H 1 1.2430 0.02 . 1 . . . A 18 THR HG23 . 30119 1 142 . 1 1 19 19 THR CA C 13 61.9270 0.02 . 1 . . . A 18 THR CA . 30119 1 143 . 1 1 19 19 THR CB C 13 69.8230 0.02 . 1 . . . A 18 THR CB . 30119 1 144 . 1 1 20 20 SER H H 1 8.3970 0.02 . 1 . . . A 19 SER H . 30119 1 145 . 1 1 20 20 SER HA H 1 4.5270 0.02 . 1 . . . A 19 SER HA . 30119 1 146 . 1 1 20 20 SER HB3 H 1 3.8700 0.02 . 2 . . . A 19 SER HB3 . 30119 1 147 . 1 1 20 20 SER CA C 13 58.3500 0.02 . 1 . . . A 19 SER CA . 30119 1 148 . 1 1 20 20 SER CB C 13 63.8500 0.02 . 1 . . . A 19 SER CB . 30119 1 149 . 1 1 21 21 ILE H H 1 8.2250 0.02 . 1 . . . A 20 ILE H . 30119 1 150 . 1 1 21 21 ILE HA H 1 4.2180 0.02 . 1 . . . A 20 ILE HA . 30119 1 151 . 1 1 21 21 ILE HB H 1 1.9050 0.02 . 1 . . . A 20 ILE HB . 30119 1 152 . 1 1 21 21 ILE HG12 H 1 1.2160 0.02 . 2 . . . A 20 ILE HG12 . 30119 1 153 . 1 1 21 21 ILE HG13 H 1 1.4920 0.02 . 2 . . . A 20 ILE HG13 . 30119 1 154 . 1 1 21 21 ILE HG21 H 1 0.9400 0.02 . 1 . . . A 20 ILE HG21 . 30119 1 155 . 1 1 21 21 ILE HG22 H 1 0.9400 0.02 . 1 . . . A 20 ILE HG22 . 30119 1 156 . 1 1 21 21 ILE HG23 H 1 0.9400 0.02 . 1 . . . A 20 ILE HG23 . 30119 1 157 . 1 1 21 21 ILE HD11 H 1 0.8720 0.02 . 1 . . . A 20 ILE HD11 . 30119 1 158 . 1 1 21 21 ILE HD12 H 1 0.8720 0.02 . 1 . . . A 20 ILE HD12 . 30119 1 159 . 1 1 21 21 ILE HD13 H 1 0.8720 0.02 . 1 . . . A 20 ILE HD13 . 30119 1 160 . 1 1 21 21 ILE CA C 13 61.5080 0.02 . 1 . . . A 20 ILE CA . 30119 1 161 . 1 1 21 21 ILE CB C 13 38.7200 0.02 . 1 . . . A 20 ILE CB . 30119 1 162 . 1 1 22 22 GLY H H 1 8.5400 0.02 . 1 . . . A 21 GLY H . 30119 1 163 . 1 1 22 22 GLY HA3 H 1 3.9490 0.02 . 2 . . . A 21 GLY HA3 . 30119 1 164 . 1 1 22 22 GLY CA C 13 45.3510 0.02 . 1 . . . A 21 GLY CA . 30119 1 165 . 1 1 23 23 LYS H H 1 7.8800 0.02 . 1 . . . A 22 LYS H . 30119 1 166 . 1 1 23 23 LYS HA H 1 4.2030 0.02 . 1 . . . A 22 LYS HA . 30119 1 167 . 1 1 23 23 LYS HB2 H 1 1.8450 0.02 . 2 . . . A 22 LYS HB2 . 30119 1 168 . 1 1 23 23 LYS HB3 H 1 1.8450 0.02 . 2 . . . A 22 LYS HB3 . 30119 1 169 . 1 1 23 23 LYS HG3 H 1 1.3940 0.02 . 2 . . . A 22 LYS HG3 . 30119 1 170 . 1 1 23 23 LYS HD3 H 1 1.6750 0.02 . 2 . . . A 22 LYS HD3 . 30119 1 171 . 1 1 23 23 LYS HE2 H 1 3.0030 0.02 . 2 . . . A 22 LYS HE2 . 30119 1 172 . 1 1 23 23 LYS CA C 13 57.5430 0.02 . 1 . . . A 22 LYS CA . 30119 1 173 . 1 1 23 23 LYS CB C 13 33.0000 0.02 . 1 . . . A 22 LYS CB . 30119 1 stop_ save_