data_30453 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30453 _Entry.Title ; Trp-cage tr16b R16Nva : Elimination of pH Dependent Interactions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-14 _Entry.Accession_date 2018-04-14 _Entry.Last_release_date 2018-04-26 _Entry.Original_release_date 2018-04-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30453 stop_ 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 A. Byrne A. . . . 30453 2 N. Andersen N. H. . . 30453 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CIRCULAR PERMUTANT' . 30453 'DE NOVO PROTEIN' . 30453 MICROPROTEIN . 30453 MINIPROTEIN . 30453 TRP-CAGE . 30453 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30453 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 110 30453 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 . . 2019-03-07 . original BMRB . 30453 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6D37 . 30453 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30453 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30779444 _Citation.Full_citation . _Citation.Title ; Reversing the typical pH stability profile of the Trp-cage ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-0282 _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 e23260 _Citation.Page_last e23260 _Citation.Year 2019 _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 K. Graham K. A. . . 30453 1 2 A. Byrne A. . . . 30453 1 3 R. Son R. . . . 30453 1 4 N. Andersen N. H. . . 30453 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30453 _Assembly.ID 1 _Assembly.Name ALA-TYR-ALA-GLN-TRP-LEU-ALA-ASP-DAL-GLY-PRO-ALA-SER-DAL-NVA-PRO-PRO-PRO-SER _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 . . . . . . 30453 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30453 _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 ; XAYAQWLADXGPASXXPPPS X ; _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 21 _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 1893.083 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 30453 1 2 . ALA . 30453 1 3 . TYR . 30453 1 4 . ALA . 30453 1 5 . GLN . 30453 1 6 . TRP . 30453 1 7 . LEU . 30453 1 8 . ALA . 30453 1 9 . ASP . 30453 1 10 . DAL . 30453 1 11 . GLY . 30453 1 12 . PRO . 30453 1 13 . ALA . 30453 1 14 . SER . 30453 1 15 . DAL . 30453 1 16 . NVA . 30453 1 17 . PRO . 30453 1 18 . PRO . 30453 1 19 . PRO . 30453 1 20 . SER . 30453 1 21 . NH2 . 30453 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 30453 1 . ALA 2 2 30453 1 . TYR 3 3 30453 1 . ALA 4 4 30453 1 . GLN 5 5 30453 1 . TRP 6 6 30453 1 . LEU 7 7 30453 1 . ALA 8 8 30453 1 . ASP 9 9 30453 1 . DAL 10 10 30453 1 . GLY 11 11 30453 1 . PRO 12 12 30453 1 . ALA 13 13 30453 1 . SER 14 14 30453 1 . DAL 15 15 30453 1 . NVA 16 16 30453 1 . PRO 17 17 30453 1 . PRO 18 18 30453 1 . PRO 19 19 30453 1 . SER 20 20 30453 1 . NH2 21 21 30453 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 30453 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30453 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 30453 _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' . . . . . . . . . . . . . . . . 30453 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 30453 _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.Atom_nomenclature_source . _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 30453 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 30453 ACE CC=O SMILES_CANONICAL CACTVS 3.341 30453 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30453 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 30453 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 30453 ACE O=CC SMILES ACDLabs 10.04 30453 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 30453 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30453 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 . 30453 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 30453 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 30453 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 30453 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 30453 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 30453 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 30453 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 . 30453 ACE 2 . SING C CH3 no N 2 . 30453 ACE 3 . SING C H no N 3 . 30453 ACE 4 . SING CH3 H1 no N 4 . 30453 ACE 5 . SING CH3 H2 no N 5 . 30453 ACE 6 . SING CH3 H3 no N 6 . 30453 ACE stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 30453 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _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 . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 RCSB _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(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30453 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30453 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30453 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 30453 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30453 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 30453 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30453 DAL 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 '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30453 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30453 DAL 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 N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 30453 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30453 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30453 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30453 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30453 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30453 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30453 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30453 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30453 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30453 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30453 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30453 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30453 DAL 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 . SING N CA no N 1 . 30453 DAL 2 . SING N H no N 2 . 30453 DAL 3 . SING N H2 no N 3 . 30453 DAL 4 . SING CA CB no N 4 . 30453 DAL 5 . SING CA C no N 5 . 30453 DAL 6 . SING CA HA no N 6 . 30453 DAL 7 . SING CB HB1 no N 7 . 30453 DAL 8 . SING CB HB2 no N 8 . 30453 DAL 9 . SING CB HB3 no N 9 . 30453 DAL 10 . DOUB C O no N 10 . 30453 DAL 11 . SING C OXT no N 11 . 30453 DAL 12 . SING OXT HXT no N 12 . 30453 DAL stop_ save_ save_chem_comp_NVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NVA _Chem_comp.Entry_ID 30453 _Chem_comp.ID NVA _Chem_comp.Provenance PDB _Chem_comp.Name NORVALINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NVA _Chem_comp.PDB_code NVA _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 2PI _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code NVA _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 _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 VAL _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 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 1B6H _Chem_comp.Processing_site RCSB _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 CCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30453 NVA CCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30453 NVA CCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30453 NVA CCC[CH](N)C(O)=O SMILES CACTVS 3.341 30453 NVA InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 30453 NVA O=C(O)C(N)CCC SMILES ACDLabs 10.04 30453 NVA SNDPXSYFESPGGJ-BYPYZUCNSA-N InChIKey InChI 1.03 30453 NVA 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 '(2S)-2-aminopentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30453 NVA L-norvaline 'SYSTEMATIC NAME' ACDLabs 10.04 30453 NVA 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 N N N N . N . . N 0 . . . 1 no no . . . . 5.052 . 19.622 . 15.370 . -1.741 0.351 -0.140 1 . 30453 NVA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.957 . 20.256 . 16.086 . -0.286 0.521 -0.257 2 . 30453 NVA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.313 . 21.718 . 16.419 . 0.406 -0.225 0.884 3 . 30453 NVA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.354 . 21.645 . 17.583 . -0.067 0.339 2.225 4 . 30453 NVA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 5.527 . 22.988 . 18.243 . 0.626 -0.406 3.366 5 . 30453 NVA C C C C . C . . N 0 . . . 1 no no . . . . 2.649 . 20.239 . 15.314 . 0.179 -0.035 -1.577 6 . 30453 NVA O O O O . O . . N 0 . . . 1 no no . . . . 2.621 . 20.539 . 14.126 . -0.413 -0.955 -2.088 7 . 30453 NVA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.578 . 19.885 . 16.021 . 1.254 0.490 -2.185 8 . 30453 NVA H H H 1HN . H . . N 0 . . . 1 no no . . . . 4.816 . 18.654 . 15.149 . -1.993 0.640 0.793 9 . 30453 NVA H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.932 . 19.692 . 15.880 . -1.923 -0.639 -0.196 10 . 30453 NVA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.810 . 19.660 . 17.017 . -0.038 1.581 -0.201 11 . 30453 NVA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.667 . 22.303 . 15.538 . 1.485 -0.099 0.798 12 . 30453 NVA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.425 . 22.352 . 16.651 . 0.158 -1.285 0.829 13 . 30453 NVA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 5.086 . 20.855 . 18.323 . -1.146 0.214 2.311 14 . 30453 NVA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 6.328 . 21.230 . 17.235 . 0.180 1.399 2.280 15 . 30453 NVA HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 6.269 . 22.935 . 19.073 . 0.288 -0.004 4.321 16 . 30453 NVA HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 5.794 . 23.777 . 17.502 . 0.378 -1.466 3.311 17 . 30453 NVA HD3 HD3 HD3 3HD . H . . N 0 . . . 1 no no . . . . 4.552 . 23.403 . 18.590 . 1.705 -0.281 3.280 18 . 30453 NVA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.759 . 19.874 . 15.538 . 1.553 0.133 -3.033 19 . 30453 NVA 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 . SING N CA no N 1 . 30453 NVA 2 . SING N H no N 2 . 30453 NVA 3 . SING N H2 no N 3 . 30453 NVA 4 . SING CA CB no N 4 . 30453 NVA 5 . SING CA C no N 5 . 30453 NVA 6 . SING CA HA no N 6 . 30453 NVA 7 . SING CB CG no N 7 . 30453 NVA 8 . SING CB HB2 no N 8 . 30453 NVA 9 . SING CB HB3 no N 9 . 30453 NVA 10 . SING CG CD no N 10 . 30453 NVA 11 . SING CG HG2 no N 11 . 30453 NVA 12 . SING CG HG3 no N 12 . 30453 NVA 13 . SING CD HD1 no N 13 . 30453 NVA 14 . SING CD HD2 no N 14 . 30453 NVA 15 . SING CD HD3 no N 15 . 30453 NVA 16 . DOUB C O no N 16 . 30453 NVA 17 . SING C OXT no N 17 . 30453 NVA 18 . SING OXT HXT no N 18 . 30453 NVA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30453 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 30453 NH2 N SMILES ACDLabs 10.04 30453 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30453 NH2 [NH2] SMILES CACTVS 3.341 30453 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30453 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30453 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30453 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30453 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30453 NH2 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 N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30453 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30453 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30453 NH2 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 . SING N HN1 no N 1 . 30453 NH2 2 . SING N HN2 no N 2 . 30453 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30453 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM peptide, 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 peptide 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 30453 1 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 30453 _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' 0.019 0.001 M 30453 1 pH 2.5 .05 pH 30453 1 pressure 1 0.1 atm 30453 1 temperature 280 1 K 30453 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30453 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30453 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30453 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30453 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard & Kneller' . . 30453 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 30453 2 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 30453 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 30453 _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 Avance . 750 . . . 30453 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 30453 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30453 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30453 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 30453 _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 0.000 internal direct 1.0 . . . . . 30453 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 30453 _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-1H NOESY' . . . 30453 1 2 '2D 1H-1H TOCSY' . . . 30453 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.683 0.02 . 1 . . . . A 2 ALA H . 30453 1 2 . 1 1 2 2 ALA HA H 1 4.194 0.01 . 1 . . . . A 2 ALA HA . 30453 1 3 . 1 1 2 2 ALA HB1 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB1 . 30453 1 4 . 1 1 2 2 ALA HB2 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB2 . 30453 1 5 . 1 1 2 2 ALA HB3 H 1 1.480 0.01 . 1 . . . . A 2 ALA HB3 . 30453 1 6 . 1 1 3 3 TYR H H 1 9.111 0.02 . 1 . . . . A 3 TYR H . 30453 1 7 . 1 1 3 3 TYR HA H 1 4.062 0.01 . 1 . . . . A 3 TYR HA . 30453 1 8 . 1 1 3 3 TYR HB2 H 1 3.096 0.01 . . . . . . A 3 TYR HB2 . 30453 1 9 . 1 1 3 3 TYR HB3 H 1 3.096 0.01 . . . . . . A 3 TYR HB3 . 30453 1 10 . 1 1 3 3 TYR HD1 H 1 7.086 0.01 . . . . . . A 3 TYR HD1 . 30453 1 11 . 1 1 3 3 TYR HD2 H 1 7.086 0.01 . . . . . . A 3 TYR HD2 . 30453 1 12 . 1 1 3 3 TYR HE1 H 1 6.817 0.01 . . . . . . A 3 TYR HE1 . 30453 1 13 . 1 1 3 3 TYR HE2 H 1 6.817 0.01 . . . . . . A 3 TYR HE2 . 30453 1 14 . 1 1 4 4 ALA H H 1 8.546 0.02 . 1 . . . . A 4 ALA H . 30453 1 15 . 1 1 4 4 ALA HA H 1 4.124 0.01 . 1 . . . . A 4 ALA HA . 30453 1 16 . 1 1 4 4 ALA HB1 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB1 . 30453 1 17 . 1 1 4 4 ALA HB2 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB2 . 30453 1 18 . 1 1 4 4 ALA HB3 H 1 1.539 0.01 . 1 . . . . A 4 ALA HB3 . 30453 1 19 . 1 1 5 5 GLN H H 1 8.101 0.02 . 1 . . . . A 5 GLN H . 30453 1 20 . 1 1 5 5 GLN HA H 1 4.090 0.01 . 1 . . . . A 5 GLN HA . 30453 1 21 . 1 1 5 5 GLN HB2 H 1 2.167 0.01 . . . . . . A 5 GLN HB2 . 30453 1 22 . 1 1 5 5 GLN HB3 H 1 2.167 0.01 . . . . . . A 5 GLN HB3 . 30453 1 23 . 1 1 5 5 GLN HG2 H 1 2.389 0.01 . . . . . . A 5 GLN HG2 . 30453 1 24 . 1 1 5 5 GLN HG3 H 1 2.389 0.01 . . . . . . A 5 GLN HG3 . 30453 1 25 . 1 1 5 5 GLN HE21 H 1 7.112 0.01 . . . . . . A 5 GLN HE21 . 30453 1 26 . 1 1 5 5 GLN HE22 H 1 7.455 0.01 . . . . . . A 5 GLN HE22 . 30453 1 27 . 1 1 6 6 TRP H H 1 8.126 0.02 . 1 . . . . A 6 TRP H . 30453 1 28 . 1 1 6 6 TRP HA H 1 4.228 0.01 . 1 . . . . A 6 TRP HA . 30453 1 29 . 1 1 6 6 TRP HB2 H 1 3.163 0.01 . . . . . . A 6 TRP HB2 . 30453 1 30 . 1 1 6 6 TRP HB3 H 1 3.544 0.01 . . . . . . A 6 TRP HB3 . 30453 1 31 . 1 1 6 6 TRP HD1 H 1 7.096 0.01 . 1 . . . . A 6 TRP HD1 . 30453 1 32 . 1 1 6 6 TRP HE1 H 1 9.593 0.01 . 1 . . . . A 6 TRP HE1 . 30453 1 33 . 1 1 6 6 TRP HE3 H 1 6.952 0.01 . 1 . . . . A 6 TRP HE3 . 30453 1 34 . 1 1 6 6 TRP HZ2 H 1 7.197 0.01 . 1 . . . . A 6 TRP HZ2 . 30453 1 35 . 1 1 6 6 TRP HZ3 H 1 7.095 0.01 . 1 . . . . A 6 TRP HZ3 . 30453 1 36 . 1 1 6 6 TRP HH2 H 1 7.217 0.01 . 1 . . . . A 6 TRP HH2 . 30453 1 37 . 1 1 7 7 LEU H H 1 8.582 0.02 . 1 . . . . A 7 LEU H . 30453 1 38 . 1 1 7 7 LEU HA H 1 3.315 0.01 . 1 . . . . A 7 LEU HA . 30453 1 39 . 1 1 7 7 LEU HB2 H 1 1.814 0.01 . . . . . . A 7 LEU HB2 . 30453 1 40 . 1 1 7 7 LEU HB3 H 1 1.438 0.01 . . . . . . A 7 LEU HB3 . 30453 1 41 . 1 1 7 7 LEU HG H 1 1.603 0.01 . 1 . . . . A 7 LEU HG . 30453 1 42 . 1 1 7 7 LEU HD11 H 1 0.980 0.01 . . . . . . A 7 LEU HD11 . 30453 1 43 . 1 1 7 7 LEU HD12 H 1 0.980 0.01 . . . . . . A 7 LEU HD12 . 30453 1 44 . 1 1 7 7 LEU HD13 H 1 0.980 0.01 . . . . . . A 7 LEU HD13 . 30453 1 45 . 1 1 7 7 LEU HD21 H 1 0.901 0.01 . . . . . . A 7 LEU HD21 . 30453 1 46 . 1 1 7 7 LEU HD22 H 1 0.901 0.01 . . . . . . A 7 LEU HD22 . 30453 1 47 . 1 1 7 7 LEU HD23 H 1 0.901 0.01 . . . . . . A 7 LEU HD23 . 30453 1 48 . 1 1 8 8 ALA H H 1 8.189 0.02 . 1 . . . . A 8 ALA H . 30453 1 49 . 1 1 8 8 ALA HA H 1 4.070 0.01 . 1 . . . . A 8 ALA HA . 30453 1 50 . 1 1 8 8 ALA HB1 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB1 . 30453 1 51 . 1 1 8 8 ALA HB2 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB2 . 30453 1 52 . 1 1 8 8 ALA HB3 H 1 1.482 0.01 . 1 . . . . A 8 ALA HB3 . 30453 1 53 . 1 1 9 9 ASP H H 1 7.791 0.02 . 1 . . . . A 9 ASP H . 30453 1 54 . 1 1 9 9 ASP HA H 1 4.629 0.01 . 1 . . . . A 9 ASP HA . 30453 1 55 . 1 1 9 9 ASP HB2 H 1 2.986 0.01 . . . . . . A 9 ASP HB2 . 30453 1 56 . 1 1 9 9 ASP HB3 H 1 3.081 0.01 . . . . . . A 9 ASP HB3 . 30453 1 57 . 1 1 10 10 DAL H H 1 7.413 0.02 . 1 . . . . A 10 DAL H . 30453 1 58 . 1 1 10 10 DAL HA H 1 4.374 0.01 . 1 . . . . A 10 DAL HA . 30453 1 59 . 1 1 10 10 DAL HB1 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB1 . 30453 1 60 . 1 1 10 10 DAL HB2 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB2 . 30453 1 61 . 1 1 10 10 DAL HB3 H 1 1.268 0.01 . 1 . . . . A 10 DAL HB3 . 30453 1 62 . 1 1 11 11 GLY H H 1 8.311 0.02 . 1 . . . . A 11 GLY H . 30453 1 63 . 1 1 11 11 GLY HA2 H 1 0.752 0.01 . . . . . . A 11 GLY HA2 . 30453 1 64 . 1 1 11 11 GLY HA3 H 1 3.070 0.01 . . . . . . A 11 GLY HA3 . 30453 1 65 . 1 1 12 12 PRO HA H 1 4.617 0.01 . 1 . . . . A 12 PRO HA . 30453 1 66 . 1 1 12 12 PRO HB2 H 1 2.040 0.01 . . . . . . A 12 PRO HB2 . 30453 1 67 . 1 1 12 12 PRO HB3 H 1 2.541 0.01 . . . . . . A 12 PRO HB3 . 30453 1 68 . 1 1 12 12 PRO HG2 H 1 2.196 0.01 . . . . . . A 12 PRO HG2 . 30453 1 69 . 1 1 12 12 PRO HG3 H 1 2.189 0.01 . . . . . . A 12 PRO HG3 . 30453 1 70 . 1 1 12 12 PRO HD2 H 1 3.748 0.01 . . . . . . A 12 PRO HD2 . 30453 1 71 . 1 1 12 12 PRO HD3 H 1 3.452 0.01 . . . . . . A 12 PRO HD3 . 30453 1 72 . 1 1 13 13 ALA H H 1 7.350 0.02 . 1 . . . . A 13 ALA H . 30453 1 73 . 1 1 13 13 ALA HA H 1 4.228 0.01 . 1 . . . . A 13 ALA HA . 30453 1 74 . 1 1 13 13 ALA HB1 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB1 . 30453 1 75 . 1 1 13 13 ALA HB2 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB2 . 30453 1 76 . 1 1 13 13 ALA HB3 H 1 1.415 0.01 . 1 . . . . A 13 ALA HB3 . 30453 1 77 . 1 1 14 14 SER H H 1 8.092 0.02 . 1 . . . . A 14 SER H . 30453 1 78 . 1 1 14 14 SER HA H 1 4.165 0.01 . 1 . . . . A 14 SER HA . 30453 1 79 . 1 1 14 14 SER HB2 H 1 3.907 0.01 . . . . . . A 14 SER HB2 . 30453 1 80 . 1 1 14 14 SER HB3 H 1 3.569 0.01 . . . . . . A 14 SER HB3 . 30453 1 81 . 1 1 15 15 DAL H H 1 7.334 0.01 . 1 . . . . A 15 DAL H . 30453 1 82 . 1 1 15 15 DAL HA H 1 4.428 0.01 . 1 . . . . A 15 DAL HA . 30453 1 83 . 1 1 15 15 DAL HB1 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB1 . 30453 1 84 . 1 1 15 15 DAL HB2 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB2 . 30453 1 85 . 1 1 15 15 DAL HB3 H 1 1.502 0.01 . 1 . . . . A 15 DAL HB3 . 30453 1 86 . 1 1 17 17 PRO HA H 1 4.587 0.01 . 1 . . . . A 17 PRO HA . 30453 1 87 . 1 1 17 17 PRO HB2 H 1 1.748 0.01 . . . . . . A 17 PRO HB2 . 30453 1 88 . 1 1 17 17 PRO HB3 H 1 2.131 0.01 . . . . . . A 17 PRO HB3 . 30453 1 89 . 1 1 17 17 PRO HG2 H 1 1.992 0.01 . . . . . . A 17 PRO HG2 . 30453 1 90 . 1 1 17 17 PRO HG3 H 1 1.992 0.01 . . . . . . A 17 PRO HG3 . 30453 1 91 . 1 1 17 17 PRO HD2 H 1 3.692 0.01 . . . . . . A 17 PRO HD2 . 30453 1 92 . 1 1 17 17 PRO HD3 H 1 3.846 0.01 . . . . . . A 17 PRO HD3 . 30453 1 93 . 1 1 18 18 PRO HA H 1 2.559 0.01 . 1 . . . . A 18 PRO HA . 30453 1 94 . 1 1 18 18 PRO HB2 H 1 1.316 0.01 . . . . . . A 18 PRO HB2 . 30453 1 95 . 1 1 18 18 PRO HB3 H 1 0.444 0.01 . . . . . . A 18 PRO HB3 . 30453 1 96 . 1 1 18 18 PRO HG2 H 1 1.683 0.01 . . . . . . A 18 PRO HG2 . 30453 1 97 . 1 1 18 18 PRO HG3 H 1 1.733 0.01 . . . . . . A 18 PRO HG3 . 30453 1 98 . 1 1 18 18 PRO HD2 H 1 3.479 0.01 . . . . . . A 18 PRO HD2 . 30453 1 99 . 1 1 18 18 PRO HD3 H 1 3.479 0.01 . . . . . . A 18 PRO HD3 . 30453 1 100 . 1 1 19 19 PRO HA H 1 4.352 0.01 . 1 . . . . A 19 PRO HA . 30453 1 101 . 1 1 19 19 PRO HB2 H 1 2.249 0.01 . . . . . . A 19 PRO HB2 . 30453 1 102 . 1 1 19 19 PRO HB3 H 1 2.249 0.01 . . . . . . A 19 PRO HB3 . 30453 1 103 . 1 1 19 19 PRO HG2 H 1 1.839 0.01 . . . . . . A 19 PRO HG2 . 30453 1 104 . 1 1 19 19 PRO HG3 H 1 1.839 0.01 . . . . . . A 19 PRO HG3 . 30453 1 105 . 1 1 19 19 PRO HD2 H 1 2.915 0.01 . . . . . . A 19 PRO HD2 . 30453 1 106 . 1 1 19 19 PRO HD3 H 1 3.171 0.01 . . . . . . A 19 PRO HD3 . 30453 1 107 . 1 1 20 20 SER HA H 1 4.287 0.01 . 1 . . . . A 20 SER HA . 30453 1 108 . 1 1 20 20 SER HB2 H 1 3.820 0.01 . . . . . . A 20 SER HB2 . 30453 1 109 . 1 1 20 20 SER HB3 H 1 3.820 0.01 . . . . . . A 20 SER HB3 . 30453 1 110 . 1 1 21 21 NH2 HN1 H 1 8.381 0.02 . 1 . . . . A 21 NH2 HN2 . 30453 1 stop_ save_