data_51622 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51622 _Entry.Title ; Asp-9 bivalirudin, a bivalirudin process impurity, in DMSO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-10 _Entry.Accession_date 2022-09-10 _Entry.Last_release_date 2022-09-12 _Entry.Original_release_date 2022-09-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 'A process impurity of bivalirudin the thrombin inhibitor which has an aspartate at the 9th position instead of asparagine.' _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 Subrata Mishra . H. . 0000-0002-1515-3427 51622 2 Sitaram Bhavaraju . . . 0000-0001-9551-8846 51622 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51622 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 51622 '15N chemical shifts' 17 51622 '1H chemical shifts' 130 51622 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 . . 2022-09-15 . original BMRB . 51622 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51618 'Bivalirudin in H2O' 51622 BMRB 51621 'Bivalirudin in DMSO' 51622 BMRB 51623 'desGlu13 bivalirudin, a bivalirudin process impurity, in DMSO' 51622 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51622 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Asp-9 bivalirudin, a bivalirudin process impurity, in DMSO ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Subrata Mishra . H. . . 51622 1 2 Sitaram Bhavaraju . . . . 51622 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51622 _Assembly.ID 1 _Assembly.Name 'Asp9 Bivalirudin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Asp9 bivalirudin' 1 $entity_1 . . yes non-native no no . . . 51622 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51622 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XPRPGGGGDGDFEEIPEEYL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details '1st amino acid is (D), the rest are all (L).' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 . DPN . 51622 1 2 . PRO . 51622 1 3 . ARG . 51622 1 4 . PRO . 51622 1 5 . GLY . 51622 1 6 . GLY . 51622 1 7 . GLY . 51622 1 8 . GLY . 51622 1 9 . ASP . 51622 1 10 . GLY . 51622 1 11 . ASP . 51622 1 12 . PHE . 51622 1 13 . GLU . 51622 1 14 . GLU . 51622 1 15 . ILE . 51622 1 16 . PRO . 51622 1 17 . GLU . 51622 1 18 . GLU . 51622 1 19 . TYR . 51622 1 20 . LEU . 51622 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 . DPN 1 1 51622 1 . PRO 2 2 51622 1 . ARG 3 3 51622 1 . PRO 4 4 51622 1 . GLY 5 5 51622 1 . GLY 6 6 51622 1 . GLY 7 7 51622 1 . GLY 8 8 51622 1 . ASP 9 9 51622 1 . GLY 10 10 51622 1 . ASP 11 11 51622 1 . PHE 12 12 51622 1 . GLU 13 13 51622 1 . GLU 14 14 51622 1 . ILE 15 15 51622 1 . PRO 16 16 51622 1 . GLU 17 17 51622 1 . GLU 18 18 51622 1 . TYR 19 19 51622 1 . LEU 20 20 51622 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51622 _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 . 6421 organism . 'Hirudo medicinalis' 'Hirudo medicinalis' . . Eukaryota Metazoa Hirudo medicinalis . . . . . . . . . . . . . 51622 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51622 _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' . . . . . . . . . . . . . . . . 51622 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 51622 _Chem_comp.ID DPN _Chem_comp.Provenance PDB _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPN _Chem_comp.PDB_code DPN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code DPN _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _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 Corina _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 COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 51622 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 51622 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 51622 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 51622 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 51622 DPN c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 51622 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51622 DPN 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-azanyl-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51622 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 51622 DPN 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 N N . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 51622 DPN CA CA CA CA . C . . R 0 . . . 1 N N . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 51622 DPN C C C C . C . . N 0 . . . 1 N N . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 51622 DPN O O O O . O . . N 0 . . . 1 N N . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 51622 DPN OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 51622 DPN CB CB CB CB . C . . N 0 . . . 1 N N . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 51622 DPN CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 51622 DPN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 51622 DPN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 51622 DPN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 51622 DPN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 51622 DPN CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 51622 DPN H H H H . H . . N 0 . . . 1 N N . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . 51622 DPN H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . 51622 DPN HA HA HA HA . H . . N 0 . . . 1 N N . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . 51622 DPN HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 51622 DPN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . 51622 DPN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . 51622 DPN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 51622 DPN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 51622 DPN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 51622 DPN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 51622 DPN HZ HZ HZ HZ . H . . N 0 . . . 1 N N . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 51622 DPN 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 N N 1 . 51622 DPN 2 . SING N H N N 2 . 51622 DPN 3 . SING N H2 N N 3 . 51622 DPN 4 . SING CA C N N 4 . 51622 DPN 5 . SING CA CB N N 5 . 51622 DPN 6 . SING CA HA N N 6 . 51622 DPN 7 . DOUB C O N N 7 . 51622 DPN 8 . SING C OXT N N 8 . 51622 DPN 9 . SING OXT HXT N N 9 . 51622 DPN 10 . SING CB CG N N 10 . 51622 DPN 11 . SING CB HB2 N N 11 . 51622 DPN 12 . SING CB HB3 N N 12 . 51622 DPN 13 . DOUB CG CD1 Y N 13 . 51622 DPN 14 . SING CG CD2 Y N 14 . 51622 DPN 15 . SING CD1 CE1 Y N 15 . 51622 DPN 16 . SING CD1 HD1 N N 16 . 51622 DPN 17 . DOUB CD2 CE2 Y N 17 . 51622 DPN 18 . SING CD2 HD2 N N 18 . 51622 DPN 19 . DOUB CE1 CZ Y N 19 . 51622 DPN 20 . SING CE1 HE1 N N 20 . 51622 DPN 21 . SING CE2 CZ Y N 21 . 51622 DPN 22 . SING CE2 HE2 N N 22 . 51622 DPN 23 . SING CZ HZ N N 23 . 51622 DPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51622 _Sample.ID 1 _Sample.Name 'Asp9 bivalirudin' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system DMSO _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 'Asp9 Bivalirudin' 'natural abundance' . . 1 $entity_1 . . 24 . . mg/mL . . . . 51622 1 2 DMSO [U-2H] . . . . . . 100 . . % . . . . 51622 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 51622 _Sample_condition_list.ID 1 _Sample_condition_list.Name '298 K' _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 . M 51622 1 pressure 1 . atm 51622 1 temperature 298 . K 51622 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51622 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51622 1 processing . 51622 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51622 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51622 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51622 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 51622 3 'structure solution' . 51622 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51622 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51622 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51622 1 2 '2D 1H-15N HSQC TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51622 1 3 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51622 1 4 '2D 1H-13C HSQC TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51622 1 5 '2D 1H-13C HMBC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51622 1 6 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51622 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 51622 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H 13C 15N Referencing' _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251450200 . . . . . 51622 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51622 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51622 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 51622 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51622 1 2 '2D 1H-15N HSQC TOCSY' . . . 51622 1 3 '2D 1H-13C HSQC' . . . 51622 1 4 '2D 1H-13C HSQC TOCSY' . . . 51622 1 5 '2D 1H-13C HMBC' . . . 51622 1 6 '2D 1H-1H NOESY' . . . 51622 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51622 1 2 $software_2 . . 51622 1 3 $software_3 . . 51622 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DPN H H 1 8.225 0.00 . 1 . . . . . 1 PHE HN . 51622 1 2 . 1 . 1 1 1 DPN HA H 1 4.354 0.00 . 1 . . . . . 1 PHE HA . 51622 1 3 . 1 . 1 1 1 DPN HB2 H 1 2.960 0.00 . 2 . . . . . 1 PHE HB2 . 51622 1 4 . 1 . 1 1 1 DPN HB3 H 1 3.070 0.00 . 2 . . . . . 1 PHE HB3 . 51622 1 5 . 1 . 1 1 1 DPN HD1 H 1 7.217 0.00 . 3 . . . . . 1 PHE HD . 51622 1 6 . 1 . 1 1 1 DPN HD2 H 1 7.217 0.00 . 3 . . . . . 1 PHE HD . 51622 1 7 . 1 . 1 1 1 DPN HE1 H 1 7.342 0.01 . 3 . . . . . 1 PHE HE . 51622 1 8 . 1 . 1 1 1 DPN HE2 H 1 7.342 0.01 . 3 . . . . . 1 PHE HE . 51622 1 9 . 1 . 1 1 1 DPN HZ H 1 7.306 0.00 . 1 . . . . . 1 PHE HZ . 51622 1 10 . 1 . 1 1 1 DPN C C 13 166.893 0.01 . 1 . . . . . 1 PHE C . 51622 1 11 . 1 . 1 1 1 DPN CA C 13 52.394 0.00 . 1 . . . . . 1 PHE CA . 51622 1 12 . 1 . 1 1 1 DPN CB C 13 37.248 0.00 . 1 . . . . . 1 PHE CB . 51622 1 13 . 1 . 1 1 1 DPN CG C 13 134.994 0.00 . 1 . . . . . 1 PHE CG . 51622 1 14 . 1 . 1 1 1 DPN CD1 C 13 129.959 0.00 . 3 . . . . . 1 PHE CD . 51622 1 15 . 1 . 1 1 1 DPN CD2 C 13 129.959 0.00 . 3 . . . . . 1 PHE CD . 51622 1 16 . 1 . 1 1 1 DPN CE1 C 13 129.030 0.00 . 3 . . . . . 1 PHE CE . 51622 1 17 . 1 . 1 1 1 DPN CE2 C 13 129.030 0.00 . 3 . . . . . 1 PHE CE . 51622 1 18 . 1 . 1 1 1 DPN CZ C 13 127.909 0.01 . 1 . . . . . 1 PHE CZ . 51622 1 19 . 1 . 1 2 2 PRO HA H 1 4.243 0.00 . 1 . . . . . 2 PRO HA . 51622 1 20 . 1 . 1 2 2 PRO HB2 H 1 1.685 0.00 . 2 . . . . . 2 PRO HB2 . 51622 1 21 . 1 . 1 2 2 PRO HB3 H 1 1.766 0.01 . 2 . . . . . 2 PRO HB3 . 51622 1 22 . 1 . 1 2 2 PRO HG2 H 1 1.417 0.00 . 2 . . . . . 2 PRO HG2 . 51622 1 23 . 1 . 1 2 2 PRO HG3 H 1 1.688 0.00 . 2 . . . . . 2 PRO HG3 . 51622 1 24 . 1 . 1 2 2 PRO HD2 H 1 2.700 0.00 . 2 . . . . . 2 PRO HD2 . 51622 1 25 . 1 . 1 2 2 PRO HD3 H 1 3.471 0.00 . 2 . . . . . 2 PRO HD3 . 51622 1 26 . 1 . 1 2 2 PRO C C 13 171.376 0.00 . 1 . . . . . 2 PRO C . 51622 1 27 . 1 . 1 2 2 PRO CA C 13 59.791 0.00 . 1 . . . . . 2 PRO CA . 51622 1 28 . 1 . 1 2 2 PRO CB C 13 29.696 0.00 . 1 . . . . . 2 PRO CB . 51622 1 29 . 1 . 1 2 2 PRO CG C 13 24.256 0.00 . 1 . . . . . 2 PRO CG . 51622 1 30 . 1 . 1 2 2 PRO CD C 13 47.193 0.00 . 1 . . . . . 2 PRO CD . 51622 1 31 . 1 . 1 3 3 ARG H H 1 8.147 0.00 . 1 . . . . . 3 ARG HN . 51622 1 32 . 1 . 1 3 3 ARG HA H 1 4.412 0.00 . 1 . . . . . 3 ARG HA . 51622 1 33 . 1 . 1 3 3 ARG HB2 H 1 1.516 0.00 . 2 . . . . . 3 ARG HB2 . 51622 1 34 . 1 . 1 3 3 ARG HB3 H 1 1.706 0.00 . 2 . . . . . 3 ARG HB3 . 51622 1 35 . 1 . 1 3 3 ARG HG2 H 1 1.554 0.01 . 2 . . . . . 3 ARG HG . 51622 1 36 . 1 . 1 3 3 ARG HG3 H 1 1.554 0.01 . 2 . . . . . 3 ARG HG . 51622 1 37 . 1 . 1 3 3 ARG HD2 H 1 3.089 0.01 . 2 . . . . . 3 ARG HD . 51622 1 38 . 1 . 1 3 3 ARG HD3 H 1 3.089 0.01 . 2 . . . . . 3 ARG HD . 51622 1 39 . 1 . 1 3 3 ARG HE H 1 7.584 0.00 . 1 . . . . . 3 ARG HE . 51622 1 40 . 1 . 1 3 3 ARG HH11 H 1 6.943 0.00 . 1 . . . . . 3 ARG HH1 . 51622 1 41 . 1 . 1 3 3 ARG HH12 H 1 6.943 0.00 . 1 . . . . . 3 ARG HH1 . 51622 1 42 . 1 . 1 3 3 ARG HH21 H 1 7.337 0.00 . 1 . . . . . 3 ARG HH2 . 51622 1 43 . 1 . 1 3 3 ARG HH22 H 1 7.337 0.00 . 1 . . . . . 3 ARG HH2 . 51622 1 44 . 1 . 1 3 3 ARG C C 13 170.245 0.00 . 1 . . . . . 3 ARG C . 51622 1 45 . 1 . 1 3 3 ARG CA C 13 50.704 0.01 . 1 . . . . . 3 ARG CA . 51622 1 46 . 1 . 1 3 3 ARG CB C 13 28.569 0.00 . 1 . . . . . 3 ARG CB . 51622 1 47 . 1 . 1 3 3 ARG CG C 13 25.117 0.00 . 1 . . . . . 3 ARG CG . 51622 1 48 . 1 . 1 3 3 ARG CD C 13 41.070 0.00 . 1 . . . . . 3 ARG CD . 51622 1 49 . 1 . 1 3 3 ARG CZ C 13 157.188 0.00 . 1 . . . . . 3 ARG CZ . 51622 1 50 . 1 . 1 3 3 ARG N N 15 117.812 0.00 . 1 . . . . . 3 ARG N . 51622 1 51 . 1 . 1 3 3 ARG NE N 15 84.80 0.01 . 1 . . . . . 3 ARG NE . 51622 1 52 . 1 . 1 4 4 PRO HA H 1 4.297 0.00 . 1 . . . . . 4 PRO HA . 51622 1 53 . 1 . 1 4 4 PRO HB2 H 1 1.836 0.01 . 2 . . . . . 4 PRO HB2 . 51622 1 54 . 1 . 1 4 4 PRO HB3 H 1 2.052 0.00 . 2 . . . . . 4 PRO HB3 . 51622 1 55 . 1 . 1 4 4 PRO HG2 H 1 1.831 0.00 . 2 . . . . . 4 PRO HG2 . 51622 1 56 . 1 . 1 4 4 PRO HG3 H 1 1.942 0.00 . 2 . . . . . 4 PRO HG3 . 51622 1 57 . 1 . 1 4 4 PRO HD2 H 1 3.526 0.00 . 2 . . . . . 4 PRO HD2 . 51622 1 58 . 1 . 1 4 4 PRO HD3 H 1 3.618 0.00 . 2 . . . . . 4 PRO HD3 . 51622 1 59 . 1 . 1 4 4 PRO C C 13 172.580 0.00 . 1 . . . . . 4 PRO C . 51622 1 60 . 1 . 1 4 4 PRO CA C 13 60.154 0.00 . 1 . . . . . 4 PRO CA . 51622 1 61 . 1 . 1 4 4 PRO CB C 13 29.599 0.00 . 1 . . . . . 4 PRO CB . 51622 1 62 . 1 . 1 4 4 PRO CG C 13 25.022 0.00 . 1 . . . . . 4 PRO CG . 51622 1 63 . 1 . 1 4 4 PRO CD C 13 47.255 0.00 . 1 . . . . . 4 PRO CD . 51622 1 64 . 1 . 1 5 5 GLY H H 1 8.251 0.00 . 1 . . . . . 5 GLY HN . 51622 1 65 . 1 . 1 5 5 GLY HA2 H 1 3.692 0.00 . 2 . . . . . 5 GLY HA2 . 51622 1 66 . 1 . 1 5 5 GLY HA3 H 1 3.761 0.00 . 2 . . . . . 5 GLY HA3 . 51622 1 67 . 1 . 1 5 5 GLY C C 13 169.692 0.00 . 1 . . . . . 5 GLY C . 51622 1 68 . 1 . 1 5 5 GLY CA C 13 42.523 0.00 . 1 . . . . . 5 GLY CA . 51622 1 69 . 1 . 1 5 5 GLY N N 15 105.761 0.00 . 1 . . . . . 5 GLY N . 51622 1 70 . 1 . 1 6 6 GLY H H 1 8.030 0.00 . 1 . . . . . 6 GLY HN . 51622 1 71 . 1 . 1 6 6 GLY HA2 H 1 3.757 0.00 . 2 . . . . . 6 GLY HA . 51622 1 72 . 1 . 1 6 6 GLY HA3 H 1 3.757 0.00 . 2 . . . . . 6 GLY HA . 51622 1 73 . 1 . 1 6 6 GLY C C 13 169.678 0.00 . 1 . . . . . 6 GLY C . 51622 1 74 . 1 . 1 6 6 GLY CA C 13 42.450 0.00 . 1 . . . . . 6 GLY CA . 51622 1 75 . 1 . 1 6 6 GLY N N 15 104.854 0.01 . 1 . . . . . 6 GLY N . 51622 1 76 . 1 . 1 7 7 GLY H H 1 8.149 0.00 . 1 . . . . . 7 GLY HN . 51622 1 77 . 1 . 1 7 7 GLY HA2 H 1 3.763 0.00 . 2 . . . . . 7 GLY HA . 51622 1 78 . 1 . 1 7 7 GLY HA3 H 1 3.763 0.00 . 2 . . . . . 7 GLY HA . 51622 1 79 . 1 . 1 7 7 GLY C C 13 169.560 0.00 . 1 . . . . . 7 GLY C . 51622 1 80 . 1 . 1 7 7 GLY CA C 13 42.414 0.00 . 1 . . . . . 7 GLY CA . 51622 1 81 . 1 . 1 7 7 GLY N N 15 105.596 0.00 . 1 . . . . . 7 GLY N . 51622 1 82 . 1 . 1 8 8 GLY H H 1 8.098 0.00 . 1 . . . . . 8 GLY HN . 51622 1 83 . 1 . 1 8 8 GLY HA2 H 1 3.738 0.00 . 2 . . . . . 8 GLY HA2 . 51622 1 84 . 1 . 1 8 8 GLY HA3 H 1 3.803 0.00 . 2 . . . . . 8 GLY HA3 . 51622 1 85 . 1 . 1 8 8 GLY C C 13 169.349 0.00 . 1 . . . . . 8 GLY C . 51622 1 86 . 1 . 1 8 8 GLY CA C 13 42.320 0.00 . 1 . . . . . 8 GLY CA . 51622 1 87 . 1 . 1 8 8 GLY N N 15 105.375 0.00 . 1 . . . . . 8 GLY N . 51622 1 88 . 1 . 1 9 9 ASP H H 1 8.250 0.00 . 1 . . . . . 9 ASP HN . 51622 1 89 . 1 . 1 9 9 ASP HA H 1 4.590 0.00 . 1 . . . . . 9 ASP HA . 51622 1 90 . 1 . 1 9 9 ASP HB2 H 1 2.526 0.00 . 2 . . . . . 9 ASP HB2 . 51622 1 91 . 1 . 1 9 9 ASP HB3 H 1 2.719 0.00 . 2 . . . . . 9 ASP HB3 . 51622 1 92 . 1 . 1 9 9 ASP C C 13 171.294 0.00 . 1 . . . . . 9 ASP C . 51622 1 93 . 1 . 1 9 9 ASP CA C 13 50.041 0.01 . 1 . . . . . 9 ASP CA . 51622 1 94 . 1 . 1 9 9 ASP CB C 13 36.637 0.00 . 1 . . . . . 9 ASP CB . 51622 1 95 . 1 . 1 9 9 ASP CG C 13 172.247 0.00 . 1 . . . . . 9 ASP CG . 51622 1 96 . 1 . 1 9 9 ASP N N 15 116.880 0.00 . 1 . . . . . 9 ASP N . 51622 1 97 . 1 . 1 10 10 GLY H H 1 8.058 0.00 . 1 . . . . . 10 GLY HN . 51622 1 98 . 1 . 1 10 10 GLY HA2 H 1 3.707 0.00 . 2 . . . . . 10 GLY HA2 . 51622 1 99 . 1 . 1 10 10 GLY HA3 H 1 3.640 0.00 . 2 . . . . . 10 GLY HA3 . 51622 1 100 . 1 . 1 10 10 GLY C C 13 168.963 0.00 . 1 . . . . . 10 GLY C . 51622 1 101 . 1 . 1 10 10 GLY CA C 13 42.494 0.00 . 1 . . . . . 10 GLY CA . 51622 1 102 . 1 . 1 10 10 GLY N N 15 105.253 0.01 . 1 . . . . . 10 GLY N . 51622 1 103 . 1 . 1 11 11 ASP H H 1 8.047 0.00 . 1 . . . . . 11 ASP HN . 51622 1 104 . 1 . 1 11 11 ASP HA H 1 4.560 0.00 . 1 . . . . . 11 ASP HA . 51622 1 105 . 1 . 1 11 11 ASP HB2 H 1 2.411 0.00 . 2 . . . . . 11 ASP HB2 . 51622 1 106 . 1 . 1 11 11 ASP HB3 H 1 2.657 0.00 . 2 . . . . . 11 ASP HB3 . 51622 1 107 . 1 . 1 11 11 ASP C C 13 170.824 0.00 . 1 . . . . . 11 ASP C . 51622 1 108 . 1 . 1 11 11 ASP CA C 13 49.778 0.00 . 1 . . . . . 11 ASP CA . 51622 1 109 . 1 . 1 11 11 ASP CB C 13 36.472 0.01 . 1 . . . . . 11 ASP CB . 51622 1 110 . 1 . 1 11 11 ASP CG C 13 172.152 0.00 . 1 . . . . . 11 ASP CG . 51622 1 111 . 1 . 1 11 11 ASP N N 15 116.574 0.01 . 1 . . . . . 11 ASP N . 51622 1 112 . 1 . 1 12 12 PHE H H 1 7.858 0.00 . 1 . . . . . 12 PHE HN . 51622 1 113 . 1 . 1 12 12 PHE HA H 1 4.474 0.00 . 1 . . . . . 12 PHE HA . 51622 1 114 . 1 . 1 12 12 PHE HB2 H 1 2.808 0.00 . 2 . . . . . 12 PHE HB2 . 51622 1 115 . 1 . 1 12 12 PHE HB3 H 1 3.008 0.00 . 2 . . . . . 12 PHE HB3 . 51622 1 116 . 1 . 1 12 12 PHE HD1 H 1 7.204 0.00 . 3 . . . . . 12 PHE HD . 51622 1 117 . 1 . 1 12 12 PHE HD2 H 1 7.204 0.00 . 3 . . . . . 12 PHE HD . 51622 1 118 . 1 . 1 12 12 PHE HE1 H 1 7.243 0.00 . 3 . . . . . 12 PHE HE . 51622 1 119 . 1 . 1 12 12 PHE HE2 H 1 7.243 0.00 . 3 . . . . . 12 PHE HE . 51622 1 120 . 1 . 1 12 12 PHE HZ H 1 7.175 0.01 . 1 . . . . . 12 PHE HZ . 51622 1 121 . 1 . 1 12 12 PHE C C 13 171.085 0.01 . 1 . . . . . 12 PHE C . 51622 1 122 . 1 . 1 12 12 PHE CA C 13 54.323 0.00 . 1 . . . . . 12 PHE CA . 51622 1 123 . 1 . 1 12 12 PHE CB C 13 37.687 0.01 . 1 . . . . . 12 PHE CB . 51622 1 124 . 1 . 1 12 12 PHE CG C 13 138.076 0.00 . 1 . . . . . 12 PHE CG . 51622 1 125 . 1 . 1 12 12 PHE CD1 C 13 129.711 0.00 . 3 . . . . . 12 PHE CD . 51622 1 126 . 1 . 1 12 12 PHE CD2 C 13 129.711 0.00 . 3 . . . . . 12 PHE CD . 51622 1 127 . 1 . 1 12 12 PHE CE1 C 13 128.487 0.00 . 3 . . . . . 12 PHE CE . 51622 1 128 . 1 . 1 12 12 PHE CE2 C 13 128.487 0.00 . 3 . . . . . 12 PHE CE . 51622 1 129 . 1 . 1 12 12 PHE CZ C 13 126.701 0.00 . 1 . . . . . 12 PHE CZ . 51622 1 130 . 1 . 1 12 12 PHE N N 15 116.029 0.01 . 1 . . . . . 12 PHE N . 51622 1 131 . 1 . 1 13 13 GLU H H 1 8.091 0.00 . 1 . . . . . 13 GLU HN . 51622 1 132 . 1 . 1 13 13 GLU HA H 1 4.269 0.00 . 1 . . . . . 13 GLU HA . 51622 1 133 . 1 . 1 13 13 GLU HB2 H 1 1.744 0.00 . 2 . . . . . 13 GLU HB2 . 51622 1 134 . 1 . 1 13 13 GLU HB3 H 1 1.878 0.00 . 2 . . . . . 13 GLU HB3 . 51622 1 135 . 1 . 1 13 13 GLU HG2 H 1 2.235 0.00 . 2 . . . . . 13 GLU HG . 51622 1 136 . 1 . 1 13 13 GLU HG3 H 1 2.235 0.00 . 2 . . . . . 13 GLU HG . 51622 1 137 . 1 . 1 13 13 GLU C C 13 171.297 0.00 . 1 . . . . . 13 GLU C . 51622 1 138 . 1 . 1 13 13 GLU CA C 13 52.281 0.00 . 1 . . . . . 13 GLU CA . 51622 1 139 . 1 . 1 13 13 GLU CB C 13 27.931 0.00 . 1 . . . . . 13 GLU CB . 51622 1 140 . 1 . 1 13 13 GLU CG C 13 30.618 0.00 . 1 . . . . . 13 GLU CG . 51622 1 141 . 1 . 1 13 13 GLU CD C 13 174.505 0.00 . 1 . . . . . 13 GLU CD . 51622 1 142 . 1 . 1 13 13 GLU N N 15 117.175 0.01 . 1 . . . . . 13 GLU N . 51622 1 143 . 1 . 1 14 14 GLU H H 1 7.968 0.00 . 1 . . . . . 14 GLU HN . 51622 1 144 . 1 . 1 14 14 GLU HA H 1 4.305 0.00 . 1 . . . . . 14 GLU HA . 51622 1 145 . 1 . 1 14 14 GLU HB2 H 1 1.698 0.00 . 2 . . . . . 14 GLU HB2 . 51622 1 146 . 1 . 1 14 14 GLU HB3 H 1 1.845 0.00 . 2 . . . . . 14 GLU HB3 . 51622 1 147 . 1 . 1 14 14 GLU HG2 H 1 2.172 0.00 . 2 . . . . . 14 GLU HG2 . 51622 1 148 . 1 . 1 14 14 GLU HG3 H 1 2.229 0.01 . 2 . . . . . 14 GLU HG3 . 51622 1 149 . 1 . 1 14 14 GLU C C 13 171.313 0.00 . 1 . . . . . 14 GLU C . 51622 1 150 . 1 . 1 14 14 GLU CA C 13 51.994 0.00 . 1 . . . . . 14 GLU CA . 51622 1 151 . 1 . 1 14 14 GLU CB C 13 28.049 0.00 . 1 . . . . . 14 GLU CB . 51622 1 152 . 1 . 1 14 14 GLU CG C 13 30.734 0.00 . 1 . . . . . 14 GLU CG . 51622 1 153 . 1 . 1 14 14 GLU CD C 13 174.446 0.00 . 1 . . . . . 14 GLU CD . 51622 1 154 . 1 . 1 14 14 GLU N N 15 117.810 0.01 . 1 . . . . . 14 GLU N . 51622 1 155 . 1 . 1 15 15 ILE H H 1 8.072 0.00 . 1 . . . . . 15 ILE HN . 51622 1 156 . 1 . 1 15 15 ILE HA H 1 4.315 0.00 . 1 . . . . . 15 ILE HA . 51622 1 157 . 1 . 1 15 15 ILE HB H 1 1.734 0.00 . 1 . . . . . 15 ILE HB . 51622 1 158 . 1 . 1 15 15 ILE HG12 H 1 1.057 0.00 . 2 . . . . . 15 ILE HG12 . 51622 1 159 . 1 . 1 15 15 ILE HG13 H 1 1.503 0.00 . 2 . . . . . 15 ILE HG13 . 51622 1 160 . 1 . 1 15 15 ILE HG21 H 1 0.871 0.00 . 1 . . . . . 15 ILE HG2 . 51622 1 161 . 1 . 1 15 15 ILE HG22 H 1 0.871 0.00 . 1 . . . . . 15 ILE HG2 . 51622 1 162 . 1 . 1 15 15 ILE HG23 H 1 0.871 0.00 . 1 . . . . . 15 ILE HG2 . 51622 1 163 . 1 . 1 15 15 ILE HD11 H 1 0.801 0.00 . 1 . . . . . 15 ILE HD1 . 51622 1 164 . 1 . 1 15 15 ILE HD12 H 1 0.801 0.00 . 1 . . . . . 15 ILE HD1 . 51622 1 165 . 1 . 1 15 15 ILE HD13 H 1 0.801 0.00 . 1 . . . . . 15 ILE HD1 . 51622 1 166 . 1 . 1 15 15 ILE C C 13 170.451 0.00 . 1 . . . . . 15 ILE C . 51622 1 167 . 1 . 1 15 15 ILE CA C 13 55.083 0.01 . 1 . . . . . 15 ILE CA . 51622 1 168 . 1 . 1 15 15 ILE CB C 13 36.632 0.01 . 1 . . . . . 15 ILE CB . 51622 1 169 . 1 . 1 15 15 ILE CG1 C 13 24.693 0.01 . 1 . . . . . 15 ILE CG1 . 51622 1 170 . 1 . 1 15 15 ILE CG2 C 13 15.349 0.01 . 1 . . . . . 15 ILE CG2 . 51622 1 171 . 1 . 1 15 15 ILE CD1 C 13 11.198 0.00 . 1 . . . . . 15 ILE CD1 . 51622 1 172 . 1 . 1 15 15 ILE N N 15 119.370 0.00 . 1 . . . . . 15 ILE N . 51622 1 173 . 1 . 1 16 16 PRO HA H 1 4.349 0.00 . 1 . . . . . 16 PRO HA . 51622 1 174 . 1 . 1 16 16 PRO HB2 H 1 1.795 0.00 . 2 . . . . . 16 PRO HB2 . 51622 1 175 . 1 . 1 16 16 PRO HB3 H 1 2.001 0.00 . 2 . . . . . 16 PRO HB3 . 51622 1 176 . 1 . 1 16 16 PRO HG2 H 1 1.792 0.00 . 2 . . . . . 16 PRO HG2 . 51622 1 177 . 1 . 1 16 16 PRO HG3 H 1 1.893 0.00 . 2 . . . . . 16 PRO HG3 . 51622 1 178 . 1 . 1 16 16 PRO HD2 H 1 3.536 0.00 . 2 . . . . . 16 PRO HD2 . 51622 1 179 . 1 . 1 16 16 PRO HD3 H 1 3.735 0.00 . 2 . . . . . 16 PRO HD3 . 51622 1 180 . 1 . 1 16 16 PRO C C 13 172.147 0.01 . 1 . . . . . 16 PRO C . 51622 1 181 . 1 . 1 16 16 PRO CA C 13 59.650 0.00 . 1 . . . . . 16 PRO CA . 51622 1 182 . 1 . 1 16 16 PRO CB C 13 29.486 0.00 . 1 . . . . . 16 PRO CB . 51622 1 183 . 1 . 1 16 16 PRO CG C 13 24.954 0.01 . 1 . . . . . 16 PRO CG . 51622 1 184 . 1 . 1 16 16 PRO CD C 13 47.674 0.00 . 1 . . . . . 16 PRO CD . 51622 1 185 . 1 . 1 17 17 GLU H H 1 8.076 0.00 . 1 . . . . . 17 GLU HN . 51622 1 186 . 1 . 1 17 17 GLU HA H 1 4.179 0.00 . 1 . . . . . 17 GLU HA . 51622 1 187 . 1 . 1 17 17 GLU HB2 H 1 1.737 0.00 . 2 . . . . . 17 GLU HB2 . 51622 1 188 . 1 . 1 17 17 GLU HB3 H 1 1.872 0.00 . 2 . . . . . 17 GLU HB3 . 51622 1 189 . 1 . 1 17 17 GLU HG2 H 1 2.247 0.01 . 2 . . . . . 17 GLU HG2 . 51622 1 190 . 1 . 1 17 17 GLU HG3 H 1 2.288 0.01 . 2 . . . . . 17 GLU HG3 . 51622 1 191 . 1 . 1 17 17 GLU C C 13 171.501 0.01 . 1 . . . . . 17 GLU C . 51622 1 192 . 1 . 1 17 17 GLU CA C 13 52.634 0.01 . 1 . . . . . 17 GLU CA . 51622 1 193 . 1 . 1 17 17 GLU CB C 13 27.536 0.00 . 1 . . . . . 17 GLU CB . 51622 1 194 . 1 . 1 17 17 GLU CG C 13 30.552 0.00 . 1 . . . . . 17 GLU CG . 51622 1 195 . 1 . 1 17 17 GLU CD C 13 174.526 0.00 . 1 . . . . . 17 GLU CD . 51622 1 196 . 1 . 1 17 17 GLU N N 15 117.501 0.01 . 1 . . . . . 17 GLU N . 51622 1 197 . 1 . 1 18 18 GLU H H 1 7.809 0.00 . 1 . . . . . 18 GLU HN . 51622 1 198 . 1 . 1 18 18 GLU HA H 1 4.208 0.00 . 1 . . . . . 18 GLU HA . 51622 1 199 . 1 . 1 18 18 GLU HB2 H 1 1.693 0.01 . 2 . . . . . 18 GLU HB2 . 51622 1 200 . 1 . 1 18 18 GLU HB3 H 1 1.833 0.00 . 2 . . . . . 18 GLU HB3 . 51622 1 201 . 1 . 1 18 18 GLU HG2 H 1 2.164 0.00 . 2 . . . . . 18 GLU HG . 51622 1 202 . 1 . 1 18 18 GLU HG3 H 1 2.164 0.00 . 2 . . . . . 18 GLU HG . 51622 1 203 . 1 . 1 18 18 GLU C C 13 171.086 0.00 . 1 . . . . . 18 GLU C . 51622 1 204 . 1 . 1 18 18 GLU CA C 13 52.204 0.01 . 1 . . . . . 18 GLU CA . 51622 1 205 . 1 . 1 18 18 GLU CB C 13 27.989 0.00 . 1 . . . . . 18 GLU CB . 51622 1 206 . 1 . 1 18 18 GLU CG C 13 30.343 0.00 . 1 . . . . . 18 GLU CG . 51622 1 207 . 1 . 1 18 18 GLU CD C 13 174.483 0.00 . 1 . . . . . 18 GLU CD . 51622 1 208 . 1 . 1 18 18 GLU N N 15 116.357 0.01 . 1 . . . . . 18 GLU N . 51622 1 209 . 1 . 1 19 19 TYR H H 1 7.928 0.00 . 1 . . . . . 19 TYR HN . 51622 1 210 . 1 . 1 19 19 TYR HA H 1 4.446 0.00 . 1 . . . . . 19 TYR HA . 51622 1 211 . 1 . 1 19 19 TYR HB2 H 1 2.669 0.00 . 2 . . . . . 19 TYR HB2 . 51622 1 212 . 1 . 1 19 19 TYR HB3 H 1 2.917 0.00 . 2 . . . . . 19 TYR HB3 . 51622 1 213 . 1 . 1 19 19 TYR HD1 H 1 7.017 0.00 . 3 . . . . . 19 TYR HD . 51622 1 214 . 1 . 1 19 19 TYR HD2 H 1 7.017 0.00 . 3 . . . . . 19 TYR HD . 51622 1 215 . 1 . 1 19 19 TYR HE1 H 1 6.623 0.00 . 3 . . . . . 19 TYR HE . 51622 1 216 . 1 . 1 19 19 TYR HE2 H 1 6.623 0.00 . 3 . . . . . 19 TYR HE . 51622 1 217 . 1 . 1 19 19 TYR HH H 1 9.135 0.00 . 1 . . . . . 19 TYR HH . 51622 1 218 . 1 . 1 19 19 TYR C C 13 171.467 0.00 . 1 . . . . . 19 TYR C . 51622 1 219 . 1 . 1 19 19 TYR CA C 13 54.292 0.00 . 1 . . . . . 19 TYR CA . 51622 1 220 . 1 . 1 19 19 TYR CB C 13 36.889 0.00 . 1 . . . . . 19 TYR CB . 51622 1 221 . 1 . 1 19 19 TYR CG C 13 128.120 0.00 . 1 . . . . . 19 TYR CG . 51622 1 222 . 1 . 1 19 19 TYR CD1 C 13 130.455 0.01 . 3 . . . . . 19 TYR CD . 51622 1 223 . 1 . 1 19 19 TYR CD2 C 13 130.455 0.01 . 3 . . . . . 19 TYR CD . 51622 1 224 . 1 . 1 19 19 TYR CE1 C 13 115.323 0.00 . 3 . . . . . 19 TYR CE . 51622 1 225 . 1 . 1 19 19 TYR CE2 C 13 115.323 0.00 . 3 . . . . . 19 TYR CE . 51622 1 226 . 1 . 1 19 19 TYR CZ C 13 156.227 0.00 . 1 . . . . . 19 TYR CZ . 51622 1 227 . 1 . 1 19 19 TYR N N 15 117.243 0.00 . 1 . . . . . 19 TYR N . 51622 1 228 . 1 . 1 20 20 LEU H H 1 8.106 0.00 . 1 . . . . . 20 LEU HN . 51622 1 229 . 1 . 1 20 20 LEU HA H 1 4.224 0.00 . 1 . . . . . 20 LEU HA . 51622 1 230 . 1 . 1 20 20 LEU HB2 H 1 1.499 0.00 . 2 . . . . . 20 LEU HB2 . 51622 1 231 . 1 . 1 20 20 LEU HB3 H 1 1.541 0.01 . 2 . . . . . 20 LEU HB3 . 51622 1 232 . 1 . 1 20 20 LEU HG H 1 1.630 0.00 . 1 . . . . . 20 LEU HG . 51622 1 233 . 1 . 1 20 20 LEU HD11 H 1 0.828 0.00 . 2 . . . . . 20 LEU HD1 . 51622 1 234 . 1 . 1 20 20 LEU HD12 H 1 0.828 0.00 . 2 . . . . . 20 LEU HD1 . 51622 1 235 . 1 . 1 20 20 LEU HD13 H 1 0.828 0.00 . 2 . . . . . 20 LEU HD1 . 51622 1 236 . 1 . 1 20 20 LEU HD21 H 1 0.883 0.00 . 2 . . . . . 20 LEU HD2 . 51622 1 237 . 1 . 1 20 20 LEU HD22 H 1 0.883 0.00 . 2 . . . . . 20 LEU HD2 . 51622 1 238 . 1 . 1 20 20 LEU HD23 H 1 0.883 0.00 . 2 . . . . . 20 LEU HD2 . 51622 1 239 . 1 . 1 20 20 LEU C C 13 174.328 0.00 . 1 . . . . . 20 LEU C . 51622 1 240 . 1 . 1 20 20 LEU CA C 13 50.652 0.01 . 1 . . . . . 20 LEU CA . 51622 1 241 . 1 . 1 20 20 LEU CB C 13 40.446 0.01 . 1 . . . . . 20 LEU CB . 51622 1 242 . 1 . 1 20 20 LEU CG C 13 24.644 0.01 . 1 . . . . . 20 LEU CG . 51622 1 243 . 1 . 1 20 20 LEU CD1 C 13 21.722 0.01 . 2 . . . . . 20 LEU CD1 . 51622 1 244 . 1 . 1 20 20 LEU CD2 C 13 23.343 0.00 . 2 . . . . . 20 LEU CD2 . 51622 1 245 . 1 . 1 20 20 LEU N N 15 118.452 0.01 . 1 . . . . . 20 LEU N . 51622 1 stop_ save_