data_25901 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25901 _Entry.Title ; Structure of SUMO-2 bound to phosphorylated RAP80 SIM. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-19 _Entry.Accession_date 2016-01-19 _Entry.Last_release_date 2016-01-19 _Entry.Original_release_date 2016-01-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of SUMO-2 bound to phosphorylated RAP80 SIM.' _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 Anamika Anamika . . . . 25901 2 Leo Spyracopoulos . . . . 25901 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25901 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID SUMO-2-phosphoRAP80 . 25901 SUMO-2-phosphoSIM . 25901 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25901 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 230 25901 '15N chemical shifts' 81 25901 '1H chemical shifts' 81 25901 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 2 . . 2016-07-22 2015-11-15 update BMRB 'update entry citation' 25901 1 . . 2016-01-19 2015-11-15 original author 'original release' 25901 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N9E 'BMRB Entry Tracking System' 25901 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 25901 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26719330 _Citation.Full_citation . _Citation.Title ; Molecular Basis for Phosphorylation Dependent SUMO Recognition by the DNA Repair Protein RAP80 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 9 _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 4417 _Citation.Page_last 4428 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anamika Anamika . . . . 25901 1 2 Leo Spyracopoulos . . . . 25901 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25901 _Assembly.ID 1 _Assembly.Name 'SUMO-2 bound to phosphorylated RAP80 SIM' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . yes native no no . . . 25901 1 2 entity_2 2 $entity_2 B . yes native no no . . . 25901 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25901 _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 ; XEDAFIVIXDXDGEX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The polypeptide belongs to residues 37-49 of human RAP80.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'SUMO interacting motif' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1745.656 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI Q96RL1 . RAP80 . . . . . . . . . . . . . . 25901 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 25901 1 2 . GLU . 25901 1 3 . ASP . 25901 1 4 . ALA . 25901 1 5 . PHE . 25901 1 6 . ILE . 25901 1 7 . VAL . 25901 1 8 . ILE . 25901 1 9 . SEP . 25901 1 10 . ASP . 25901 1 11 . SEP . 25901 1 12 . ASP . 25901 1 13 . GLY . 25901 1 14 . GLU . 25901 1 15 . NH2 . 25901 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 25901 1 . GLU 2 2 25901 1 . ASP 3 3 25901 1 . ALA 4 4 25901 1 . PHE 5 5 25901 1 . ILE 6 6 25901 1 . VAL 7 7 25901 1 . ILE 8 8 25901 1 . SEP 9 9 25901 1 . ASP 10 10 25901 1 . SEP 11 11 25901 1 . ASP 12 12 25901 1 . GLY 13 13 25901 1 . GLU 14 14 25901 1 . NH2 15 15 25901 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25901 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MADEKPKEGVKTENNDHINL KVAGQDGSVVQFKIKRHTPL SKLMKAYCERQGLSMRQIRF RFDGQPINETDTPAQLEMED EDTIDVFQQQTGGVY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11502.955 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI P61956 . SUMO-2 . . . . . . . . . . . . . . 25901 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 25901 2 2 . ALA . 25901 2 3 . ASP . 25901 2 4 . GLU . 25901 2 5 . LYS . 25901 2 6 . PRO . 25901 2 7 . LYS . 25901 2 8 . GLU . 25901 2 9 . GLY . 25901 2 10 . VAL . 25901 2 11 . LYS . 25901 2 12 . THR . 25901 2 13 . GLU . 25901 2 14 . ASN . 25901 2 15 . ASN . 25901 2 16 . ASP . 25901 2 17 . HIS . 25901 2 18 . ILE . 25901 2 19 . ASN . 25901 2 20 . LEU . 25901 2 21 . LYS . 25901 2 22 . VAL . 25901 2 23 . ALA . 25901 2 24 . GLY . 25901 2 25 . GLN . 25901 2 26 . ASP . 25901 2 27 . GLY . 25901 2 28 . SER . 25901 2 29 . VAL . 25901 2 30 . VAL . 25901 2 31 . GLN . 25901 2 32 . PHE . 25901 2 33 . LYS . 25901 2 34 . ILE . 25901 2 35 . LYS . 25901 2 36 . ARG . 25901 2 37 . HIS . 25901 2 38 . THR . 25901 2 39 . PRO . 25901 2 40 . LEU . 25901 2 41 . SER . 25901 2 42 . LYS . 25901 2 43 . LEU . 25901 2 44 . MET . 25901 2 45 . LYS . 25901 2 46 . ALA . 25901 2 47 . TYR . 25901 2 48 . CYS . 25901 2 49 . GLU . 25901 2 50 . ARG . 25901 2 51 . GLN . 25901 2 52 . GLY . 25901 2 53 . LEU . 25901 2 54 . SER . 25901 2 55 . MET . 25901 2 56 . ARG . 25901 2 57 . GLN . 25901 2 58 . ILE . 25901 2 59 . ARG . 25901 2 60 . PHE . 25901 2 61 . ARG . 25901 2 62 . PHE . 25901 2 63 . ASP . 25901 2 64 . GLY . 25901 2 65 . GLN . 25901 2 66 . PRO . 25901 2 67 . ILE . 25901 2 68 . ASN . 25901 2 69 . GLU . 25901 2 70 . THR . 25901 2 71 . ASP . 25901 2 72 . THR . 25901 2 73 . PRO . 25901 2 74 . ALA . 25901 2 75 . GLN . 25901 2 76 . LEU . 25901 2 77 . GLU . 25901 2 78 . MET . 25901 2 79 . GLU . 25901 2 80 . ASP . 25901 2 81 . GLU . 25901 2 82 . ASP . 25901 2 83 . THR . 25901 2 84 . ILE . 25901 2 85 . ASP . 25901 2 86 . VAL . 25901 2 87 . PHE . 25901 2 88 . GLN . 25901 2 89 . GLN . 25901 2 90 . GLN . 25901 2 91 . THR . 25901 2 92 . GLY . 25901 2 93 . GLY . 25901 2 94 . VAL . 25901 2 95 . TYR . 25901 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25901 2 . ALA 2 2 25901 2 . ASP 3 3 25901 2 . GLU 4 4 25901 2 . LYS 5 5 25901 2 . PRO 6 6 25901 2 . LYS 7 7 25901 2 . GLU 8 8 25901 2 . GLY 9 9 25901 2 . VAL 10 10 25901 2 . LYS 11 11 25901 2 . THR 12 12 25901 2 . GLU 13 13 25901 2 . ASN 14 14 25901 2 . ASN 15 15 25901 2 . ASP 16 16 25901 2 . HIS 17 17 25901 2 . ILE 18 18 25901 2 . ASN 19 19 25901 2 . LEU 20 20 25901 2 . LYS 21 21 25901 2 . VAL 22 22 25901 2 . ALA 23 23 25901 2 . GLY 24 24 25901 2 . GLN 25 25 25901 2 . ASP 26 26 25901 2 . GLY 27 27 25901 2 . SER 28 28 25901 2 . VAL 29 29 25901 2 . VAL 30 30 25901 2 . GLN 31 31 25901 2 . PHE 32 32 25901 2 . LYS 33 33 25901 2 . ILE 34 34 25901 2 . LYS 35 35 25901 2 . ARG 36 36 25901 2 . HIS 37 37 25901 2 . THR 38 38 25901 2 . PRO 39 39 25901 2 . LEU 40 40 25901 2 . SER 41 41 25901 2 . LYS 42 42 25901 2 . LEU 43 43 25901 2 . MET 44 44 25901 2 . LYS 45 45 25901 2 . ALA 46 46 25901 2 . TYR 47 47 25901 2 . CYS 48 48 25901 2 . GLU 49 49 25901 2 . ARG 50 50 25901 2 . GLN 51 51 25901 2 . GLY 52 52 25901 2 . LEU 53 53 25901 2 . SER 54 54 25901 2 . MET 55 55 25901 2 . ARG 56 56 25901 2 . GLN 57 57 25901 2 . ILE 58 58 25901 2 . ARG 59 59 25901 2 . PHE 60 60 25901 2 . ARG 61 61 25901 2 . PHE 62 62 25901 2 . ASP 63 63 25901 2 . GLY 64 64 25901 2 . GLN 65 65 25901 2 . PRO 66 66 25901 2 . ILE 67 67 25901 2 . ASN 68 68 25901 2 . GLU 69 69 25901 2 . THR 70 70 25901 2 . ASP 71 71 25901 2 . THR 72 72 25901 2 . PRO 73 73 25901 2 . ALA 74 74 25901 2 . GLN 75 75 25901 2 . LEU 76 76 25901 2 . GLU 77 77 25901 2 . MET 78 78 25901 2 . GLU 79 79 25901 2 . ASP 80 80 25901 2 . GLU 81 81 25901 2 . ASP 82 82 25901 2 . THR 83 83 25901 2 . ILE 84 84 25901 2 . ASP 85 85 25901 2 . VAL 86 86 25901 2 . PHE 87 87 25901 2 . GLN 88 88 25901 2 . GLN 89 89 25901 2 . GLN 90 90 25901 2 . THR 91 91 25901 2 . GLY 92 92 25901 2 . GLY 93 93 25901 2 . VAL 94 94 25901 2 . TYR 95 95 25901 2 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 25901 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25901 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25901 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 25901 _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' . . . . . . . . . . . . . . . . 25901 1 2 2 $entity_2 . 'recombinant technology' . . . . . . BL21DE3 . . . . . . . . . 25901 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 25901 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 25901 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 25901 ACE CC=O SMILES_CANONICAL CACTVS 3.341 25901 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25901 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 25901 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 25901 ACE O=CC SMILES ACDLabs 10.04 25901 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 25901 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25901 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 . 25901 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 25901 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 25901 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 25901 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 25901 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 25901 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 25901 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 . 25901 ACE 2 . SING C CH3 no N 2 . 25901 ACE 3 . SING C H no N 3 . 25901 ACE 4 . SING CH3 H1 no N 4 . 25901 ACE 5 . SING CH3 H2 no N 5 . 25901 ACE 6 . SING CH3 H3 no N 6 . 25901 ACE stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 25901 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 25901 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 25901 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25901 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 25901 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 25901 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 25901 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 25901 SEP 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-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25901 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 25901 SEP 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 . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 25901 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 25901 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 25901 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 25901 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 25901 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 25901 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 25901 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 25901 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 25901 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 25901 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 25901 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 25901 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 25901 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 25901 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 25901 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 25901 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 25901 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 25901 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 25901 SEP 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 . 25901 SEP 2 . SING N H no N 2 . 25901 SEP 3 . SING N H2 no N 3 . 25901 SEP 4 . SING CA CB no N 4 . 25901 SEP 5 . SING CA C no N 5 . 25901 SEP 6 . SING CA HA no N 6 . 25901 SEP 7 . SING CB OG no N 7 . 25901 SEP 8 . SING CB HB2 no N 8 . 25901 SEP 9 . SING CB HB3 no N 9 . 25901 SEP 10 . SING OG P no N 10 . 25901 SEP 11 . DOUB C O no N 11 . 25901 SEP 12 . SING C OXT no N 12 . 25901 SEP 13 . SING OXT HXT no N 13 . 25901 SEP 14 . DOUB P O1P no N 14 . 25901 SEP 15 . SING P O2P no N 15 . 25901 SEP 16 . SING P O3P no N 16 . 25901 SEP 17 . SING O2P HOP2 no N 17 . 25901 SEP 18 . SING O3P HOP3 no N 18 . 25901 SEP stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 25901 _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.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 25901 NH2 N SMILES ACDLabs 10.04 25901 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25901 NH2 [NH2] SMILES CACTVS 3.341 25901 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25901 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25901 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25901 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 25901 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25901 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 . 25901 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25901 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25901 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 . 25901 NH2 2 . SING N HN2 no N 2 . 25901 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25901 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '[U-13C,15N]-SUMO-2 with pRAP80(37-49)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM . . . . 25901 1 2 entity_2 '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 0.4 . . mM . . . . 25901 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 25901 _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' 25 . mM 25901 1 pH 7.3 . pH 25901 1 pressure 1 . atm 25901 1 temperature 273 . K 25901 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25901 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25901 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25901 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25901 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25901 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25901 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25901 _Software.ID 3 _Software.Name AMBER _Software.Version 14 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25901 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25901 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25901 _Software.ID 4 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25901 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25901 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_IBD-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode IBD-600 _NMR_spectrometer.Entry_ID 25901 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NANUC-800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NANUC-800 _NMR_spectrometer.Entry_ID 25901 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25901 _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 IBD-600 Varian INOVA . 600 . . . 25901 1 2 NANUC-800 Varian INOVA . 800 . . . 25901 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 25901 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $IBD-600 . . . . . . . . . . . . . . . . 25901 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $IBD-600 . . . . . . . . . . . . . . . . 25901 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $IBD-600 . . . . . . . . . . . . . . . . 25901 1 4 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $IBD-600 . . . . . . . . . . . . . . . . 25901 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $IBD-600 . . . . . . . . . . . . . . . . 25901 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $IBD-600 . . . . . . . . . . . . . . . . 25901 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NANUC-800 . . . . . . . . . . . . . . . . 25901 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NANUC-800 . . . . . . . . . . . . . . . . 25901 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25901 _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 C 13 DSS 'methyl protons' . . . . Hz 1143.55 external indirect 0.25 'separate tube (no insert) similar to the experimental sample tube' cylindrical na . . 25901 1 H 1 DSS 'methyl protons' . . . . Hz 1143.55 external indirect 1.0 'separate tube (no insert) similar to the experimental sample tube' cylindrical na . . 25901 1 N 15 DSS 'methyl protons' . . . . Hz 1143.55 external indirect 0.4 'separate tube (no insert) similar to the experimental sample tube' cylindrical na . . 25901 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25901 _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 $chemical_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' . . . 25901 1 2 '3D CBCA(CO)NH' . . . 25901 1 3 '3D HNCO' . . . 25901 1 4 '3D HCACO' . . . 25901 1 5 '3D HNCACB' . . . 25901 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 $SPARKY . . 25901 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 3 3 ASP H H 1 8.399 0.020 . 1 . . . B 3 ASP H . 25901 1 2 . 2 2 3 3 ASP C C 13 175.850 0.3 . 1 . . . B 3 ASP C . 25901 1 3 . 2 2 3 3 ASP CA C 13 54.069 0.3 . 1 . . . B 3 ASP CA . 25901 1 4 . 2 2 3 3 ASP CB C 13 40.656 0.3 . 1 . . . B 3 ASP CB . 25901 1 5 . 2 2 3 3 ASP N N 15 119.836 0.3 . 1 . . . B 3 ASP N . 25901 1 6 . 2 2 4 4 GLU H H 1 8.290 0.020 . 1 . . . B 4 GLU H . 25901 1 7 . 2 2 4 4 GLU C C 13 176.046 0.3 . 1 . . . B 4 GLU C . 25901 1 8 . 2 2 4 4 GLU CA C 13 56.352 0.3 . 1 . . . B 4 GLU CA . 25901 1 9 . 2 2 4 4 GLU CB C 13 30.165 0.3 . 1 . . . B 4 GLU CB . 25901 1 10 . 2 2 4 4 GLU N N 15 121.245 0.3 . 1 . . . B 4 GLU N . 25901 1 11 . 2 2 5 5 LYS H H 1 8.360 0.020 . 1 . . . B 5 LYS H . 25901 1 12 . 2 2 5 5 LYS C C 13 173.494 0.3 . 1 . . . B 5 LYS C . 25901 1 13 . 2 2 5 5 LYS CA C 13 53.706 0.3 . 1 . . . B 5 LYS CA . 25901 1 14 . 2 2 5 5 LYS CB C 13 32.076 0.3 . 1 . . . B 5 LYS CB . 25901 1 15 . 2 2 5 5 LYS N N 15 124.018 0.3 . 1 . . . B 5 LYS N . 25901 1 16 . 2 2 6 6 PRO CA C 13 63.217 0.3 . 1 . . . B 6 PRO CA . 25901 1 17 . 2 2 6 6 PRO CB C 13 31.976 0.3 . 1 . . . B 6 PRO CB . 25901 1 18 . 2 2 7 7 LYS H H 1 8.474 0.020 . 1 . . . B 7 LYS H . 25901 1 19 . 2 2 7 7 LYS C C 13 176.627 0.3 . 1 . . . B 7 LYS C . 25901 1 20 . 2 2 7 7 LYS CA C 13 56.490 0.3 . 1 . . . B 7 LYS CA . 25901 1 21 . 2 2 7 7 LYS CB C 13 32.983 0.3 . 1 . . . B 7 LYS CB . 25901 1 22 . 2 2 7 7 LYS N N 15 122.274 0.3 . 1 . . . B 7 LYS N . 25901 1 23 . 2 2 8 8 GLU H H 1 8.447 0.020 . 1 . . . B 8 GLU H . 25901 1 24 . 2 2 8 8 GLU C C 13 176.817 0.3 . 1 . . . B 8 GLU C . 25901 1 25 . 2 2 8 8 GLU CA C 13 56.632 0.3 . 1 . . . B 8 GLU CA . 25901 1 26 . 2 2 8 8 GLU CB C 13 30.022 0.3 . 1 . . . B 8 GLU CB . 25901 1 27 . 2 2 8 8 GLU N N 15 122.009 0.3 . 1 . . . B 8 GLU N . 25901 1 28 . 2 2 9 9 GLY H H 1 8.438 0.020 . 1 . . . B 9 GLY H . 25901 1 29 . 2 2 9 9 GLY C C 13 173.805 0.3 . 1 . . . B 9 GLY C . 25901 1 30 . 2 2 9 9 GLY CA C 13 45.244 0.3 . 1 . . . B 9 GLY CA . 25901 1 31 . 2 2 9 9 GLY N N 15 110.232 0.3 . 1 . . . B 9 GLY N . 25901 1 32 . 2 2 10 10 VAL H H 1 7.950 0.020 . 1 . . . B 10 VAL H . 25901 1 33 . 2 2 10 10 VAL C C 13 176.098 0.3 . 1 . . . B 10 VAL C . 25901 1 34 . 2 2 10 10 VAL CA C 13 62.307 0.3 . 1 . . . B 10 VAL CA . 25901 1 35 . 2 2 10 10 VAL CB C 13 32.849 0.3 . 1 . . . B 10 VAL CB . 25901 1 36 . 2 2 10 10 VAL N N 15 119.495 0.3 . 1 . . . B 10 VAL N . 25901 1 37 . 2 2 11 11 LYS H H 1 8.489 0.020 . 1 . . . B 11 LYS H . 25901 1 38 . 2 2 11 11 LYS C C 13 176.516 0.3 . 1 . . . B 11 LYS C . 25901 1 39 . 2 2 11 11 LYS CA C 13 56.274 0.3 . 1 . . . B 11 LYS CA . 25901 1 40 . 2 2 11 11 LYS CB C 13 33.126 0.3 . 1 . . . B 11 LYS CB . 25901 1 41 . 2 2 11 11 LYS N N 15 125.835 0.3 . 1 . . . B 11 LYS N . 25901 1 42 . 2 2 12 12 THR H H 1 8.318 0.020 . 1 . . . B 12 THR H . 25901 1 43 . 2 2 12 12 THR C C 13 173.605 0.3 . 1 . . . B 12 THR C . 25901 1 44 . 2 2 12 12 THR CA C 13 61.319 0.3 . 1 . . . B 12 THR CA . 25901 1 45 . 2 2 12 12 THR CB C 13 69.476 0.3 . 1 . . . B 12 THR CB . 25901 1 46 . 2 2 12 12 THR N N 15 116.798 0.3 . 1 . . . B 12 THR N . 25901 1 47 . 2 2 13 13 GLU H H 1 8.523 0.020 . 1 . . . B 13 GLU H . 25901 1 48 . 2 2 13 13 GLU C C 13 175.936 0.3 . 1 . . . B 13 GLU C . 25901 1 49 . 2 2 13 13 GLU CA C 13 56.395 0.3 . 1 . . . B 13 GLU CA . 25901 1 50 . 2 2 13 13 GLU CB C 13 29.962 0.3 . 1 . . . B 13 GLU CB . 25901 1 51 . 2 2 13 13 GLU N N 15 123.087 0.3 . 1 . . . B 13 GLU N . 25901 1 52 . 2 2 16 16 ASP CA C 13 54.416 0.3 . 1 . . . B 16 ASP CA . 25901 1 53 . 2 2 16 16 ASP CB C 13 41.261 0.3 . 1 . . . B 16 ASP CB . 25901 1 54 . 2 2 17 17 HIS H H 1 8.183 0.020 . 1 . . . B 17 HIS H . 25901 1 55 . 2 2 17 17 HIS CA C 13 57.392 0.3 . 1 . . . B 17 HIS CA . 25901 1 56 . 2 2 17 17 HIS CB C 13 31.577 0.3 . 1 . . . B 17 HIS CB . 25901 1 57 . 2 2 17 17 HIS N N 15 116.263 0.3 . 1 . . . B 17 HIS N . 25901 1 58 . 2 2 18 18 ILE H H 1 9.052 0.020 . 1 . . . B 18 ILE H . 25901 1 59 . 2 2 18 18 ILE C C 13 173.224 0.3 . 1 . . . B 18 ILE C . 25901 1 60 . 2 2 18 18 ILE CA C 13 59.815 0.3 . 1 . . . B 18 ILE CA . 25901 1 61 . 2 2 18 18 ILE CB C 13 41.683 0.3 . 1 . . . B 18 ILE CB . 25901 1 62 . 2 2 18 18 ILE N N 15 117.595 0.3 . 1 . . . B 18 ILE N . 25901 1 63 . 2 2 19 19 ASN H H 1 8.917 0.020 . 1 . . . B 19 ASN H . 25901 1 64 . 2 2 19 19 ASN C C 13 175.146 0.3 . 1 . . . B 19 ASN C . 25901 1 65 . 2 2 19 19 ASN CA C 13 51.971 0.3 . 1 . . . B 19 ASN CA . 25901 1 66 . 2 2 19 19 ASN CB C 13 39.629 0.3 . 1 . . . B 19 ASN CB . 25901 1 67 . 2 2 19 19 ASN N N 15 121.644 0.3 . 1 . . . B 19 ASN N . 25901 1 68 . 2 2 20 20 LEU H H 1 9.061 0.020 . 1 . . . B 20 LEU H . 25901 1 69 . 2 2 20 20 LEU C C 13 175.776 0.3 . 1 . . . B 20 LEU C . 25901 1 70 . 2 2 20 20 LEU CA C 13 52.921 0.3 . 1 . . . B 20 LEU CA . 25901 1 71 . 2 2 20 20 LEU CB C 13 47.121 0.3 . 1 . . . B 20 LEU CB . 25901 1 72 . 2 2 20 20 LEU N N 15 122.465 0.3 . 1 . . . B 20 LEU N . 25901 1 73 . 2 2 21 21 LYS H H 1 8.660 0.020 . 1 . . . B 21 LYS H . 25901 1 74 . 2 2 21 21 LYS C C 13 175.246 0.3 . 1 . . . B 21 LYS C . 25901 1 75 . 2 2 21 21 LYS CA C 13 55.048 0.3 . 1 . . . B 21 LYS CA . 25901 1 76 . 2 2 21 21 LYS CB C 13 34.970 0.3 . 1 . . . B 21 LYS CB . 25901 1 77 . 2 2 21 21 LYS N N 15 120.498 0.3 . 1 . . . B 21 LYS N . 25901 1 78 . 2 2 22 22 VAL H H 1 9.170 0.020 . 1 . . . B 22 VAL H . 25901 1 79 . 2 2 22 22 VAL C C 13 175.156 0.3 . 1 . . . B 22 VAL C . 25901 1 80 . 2 2 22 22 VAL CA C 13 61.224 0.3 . 1 . . . B 22 VAL CA . 25901 1 81 . 2 2 22 22 VAL CB C 13 33.093 0.3 . 1 . . . B 22 VAL CB . 25901 1 82 . 2 2 22 22 VAL N N 15 121.334 0.3 . 1 . . . B 22 VAL N . 25901 1 83 . 2 2 23 23 ALA H H 1 9.220 0.020 . 1 . . . B 23 ALA H . 25901 1 84 . 2 2 23 23 ALA C C 13 176.907 0.3 . 1 . . . B 23 ALA C . 25901 1 85 . 2 2 23 23 ALA CA C 13 50.383 0.3 . 1 . . . B 23 ALA CA . 25901 1 86 . 2 2 23 23 ALA CB C 13 20.995 0.3 . 1 . . . B 23 ALA CB . 25901 1 87 . 2 2 23 23 ALA N N 15 132.962 0.3 . 1 . . . B 23 ALA N . 25901 1 88 . 2 2 24 24 GLY H H 1 8.644 0.020 . 1 . . . B 24 GLY H . 25901 1 89 . 2 2 24 24 GLY C C 13 175.936 0.3 . 1 . . . B 24 GLY C . 25901 1 90 . 2 2 24 24 GLY CA C 13 43.892 0.3 . 1 . . . B 24 GLY CA . 25901 1 91 . 2 2 24 24 GLY N N 15 109.802 0.3 . 1 . . . B 24 GLY N . 25901 1 92 . 2 2 25 25 GLN H H 1 8.983 0.020 . 1 . . . B 25 GLN H . 25901 1 93 . 2 2 25 25 GLN C C 13 175.876 0.3 . 1 . . . B 25 GLN C . 25901 1 94 . 2 2 25 25 GLN CA C 13 57.931 0.3 . 1 . . . B 25 GLN CA . 25901 1 95 . 2 2 25 25 GLN N N 15 120.934 0.3 . 1 . . . B 25 GLN N . 25901 1 96 . 2 2 26 26 ASP H H 1 8.300 0.020 . 1 . . . B 26 ASP H . 25901 1 97 . 2 2 26 26 ASP C C 13 176.817 0.3 . 1 . . . B 26 ASP C . 25901 1 98 . 2 2 26 26 ASP CA C 13 53.074 0.3 . 1 . . . B 26 ASP CA . 25901 1 99 . 2 2 26 26 ASP CB C 13 40.065 0.3 . 1 . . . B 26 ASP CB . 25901 1 100 . 2 2 26 26 ASP N N 15 116.814 0.3 . 1 . . . B 26 ASP N . 25901 1 101 . 2 2 27 27 GLY H H 1 7.895 0.020 . 1 . . . B 27 GLY H . 25901 1 102 . 2 2 27 27 GLY C C 13 175.091 0.3 . 1 . . . B 27 GLY C . 25901 1 103 . 2 2 27 27 GLY CA C 13 45.274 0.3 . 1 . . . B 27 GLY CA . 25901 1 104 . 2 2 27 27 GLY N N 15 108.232 0.3 . 1 . . . B 27 GLY N . 25901 1 105 . 2 2 28 28 SER H H 1 7.997 0.020 . 1 . . . B 28 SER H . 25901 1 106 . 2 2 28 28 SER C C 13 174.485 0.3 . 1 . . . B 28 SER C . 25901 1 107 . 2 2 28 28 SER CA C 13 58.574 0.3 . 1 . . . B 28 SER CA . 25901 1 108 . 2 2 28 28 SER CB C 13 64.557 0.3 . 1 . . . B 28 SER CB . 25901 1 109 . 2 2 28 28 SER N N 15 116.817 0.3 . 1 . . . B 28 SER N . 25901 1 110 . 2 2 29 29 VAL H H 1 8.560 0.020 . 1 . . . B 29 VAL H . 25901 1 111 . 2 2 29 29 VAL C C 13 175.436 0.3 . 1 . . . B 29 VAL C . 25901 1 112 . 2 2 29 29 VAL CA C 13 61.954 0.3 . 1 . . . B 29 VAL CA . 25901 1 113 . 2 2 29 29 VAL CB C 13 35.225 0.3 . 1 . . . B 29 VAL CB . 25901 1 114 . 2 2 29 29 VAL N N 15 122.283 0.3 . 1 . . . B 29 VAL N . 25901 1 115 . 2 2 30 30 VAL H H 1 8.624 0.020 . 1 . . . B 30 VAL H . 25901 1 116 . 2 2 30 30 VAL C C 13 174.365 0.3 . 1 . . . B 30 VAL C . 25901 1 117 . 2 2 30 30 VAL CA C 13 61.839 0.3 . 1 . . . B 30 VAL CA . 25901 1 118 . 2 2 30 30 VAL CB C 13 34.381 0.3 . 1 . . . B 30 VAL CB . 25901 1 119 . 2 2 30 30 VAL N N 15 127.669 0.3 . 1 . . . B 30 VAL N . 25901 1 120 . 2 2 31 31 GLN H H 1 8.529 0.020 . 1 . . . B 31 GLN H . 25901 1 121 . 2 2 31 31 GLN C C 13 176.637 0.3 . 1 . . . B 31 GLN C . 25901 1 122 . 2 2 31 31 GLN CA C 13 55.735 0.3 . 1 . . . B 31 GLN CA . 25901 1 123 . 2 2 31 31 GLN CB C 13 30.357 0.3 . 1 . . . B 31 GLN CB . 25901 1 124 . 2 2 31 31 GLN N N 15 125.649 0.3 . 1 . . . B 31 GLN N . 25901 1 125 . 2 2 32 32 PHE H H 1 9.229 0.020 . 1 . . . B 32 PHE H . 25901 1 126 . 2 2 32 32 PHE CB C 13 30.083 0.3 . 1 . . . B 32 PHE CB . 25901 1 127 . 2 2 32 32 PHE N N 15 119.866 0.3 . 1 . . . B 32 PHE N . 25901 1 128 . 2 2 34 34 ILE H H 1 9.060 0.020 . 1 . . . B 34 ILE H . 25901 1 129 . 2 2 34 34 ILE C C 13 172.714 0.3 . 1 . . . B 34 ILE C . 25901 1 130 . 2 2 34 34 ILE CA C 13 59.446 0.3 . 1 . . . B 34 ILE CA . 25901 1 131 . 2 2 34 34 ILE CB C 13 42.469 0.3 . 1 . . . B 34 ILE CB . 25901 1 132 . 2 2 34 34 ILE N N 15 122.883 0.3 . 1 . . . B 34 ILE N . 25901 1 133 . 2 2 37 37 HIS H H 1 7.793 0.020 . 1 . . . B 37 HIS H . 25901 1 134 . 2 2 37 37 HIS CA C 13 54.690 0.3 . 1 . . . B 37 HIS CA . 25901 1 135 . 2 2 37 37 HIS CB C 13 28.897 0.3 . 1 . . . B 37 HIS CB . 25901 1 136 . 2 2 37 37 HIS N N 15 110.951 0.3 . 1 . . . B 37 HIS N . 25901 1 137 . 2 2 38 38 THR H H 1 7.459 0.020 . 1 . . . B 38 THR H . 25901 1 138 . 2 2 38 38 THR N N 15 122.811 0.3 . 1 . . . B 38 THR N . 25901 1 139 . 2 2 39 39 PRO CA C 13 62.828 0.3 . 1 . . . B 39 PRO CA . 25901 1 140 . 2 2 39 39 PRO CB C 13 32.250 0.3 . 1 . . . B 39 PRO CB . 25901 1 141 . 2 2 40 40 LEU H H 1 9.073 0.020 . 1 . . . B 40 LEU H . 25901 1 142 . 2 2 40 40 LEU C C 13 178.067 0.3 . 1 . . . B 40 LEU C . 25901 1 143 . 2 2 40 40 LEU CA C 13 57.150 0.3 . 1 . . . B 40 LEU CA . 25901 1 144 . 2 2 40 40 LEU CB C 13 41.018 0.3 . 1 . . . B 40 LEU CB . 25901 1 145 . 2 2 40 40 LEU N N 15 121.350 0.3 . 1 . . . B 40 LEU N . 25901 1 146 . 2 2 41 41 SER H H 1 8.476 0.020 . 1 . . . B 41 SER H . 25901 1 147 . 2 2 41 41 SER CA C 13 61.147 0.3 . 1 . . . B 41 SER CA . 25901 1 148 . 2 2 41 41 SER N N 15 116.449 0.3 . 1 . . . B 41 SER N . 25901 1 149 . 2 2 42 42 LYS H H 1 7.720 0.020 . 1 . . . B 42 LYS H . 25901 1 150 . 2 2 42 42 LYS C C 13 179.348 0.3 . 1 . . . B 42 LYS C . 25901 1 151 . 2 2 42 42 LYS CA C 13 59.930 0.3 . 1 . . . B 42 LYS CA . 25901 1 152 . 2 2 42 42 LYS CB C 13 32.842 0.3 . 1 . . . B 42 LYS CB . 25901 1 153 . 2 2 42 42 LYS N N 15 118.883 0.3 . 1 . . . B 42 LYS N . 25901 1 154 . 2 2 43 43 LEU H H 1 6.761 0.020 . 1 . . . B 43 LEU H . 25901 1 155 . 2 2 43 43 LEU C C 13 176.961 0.3 . 1 . . . B 43 LEU C . 25901 1 156 . 2 2 43 43 LEU CA C 13 58.177 0.3 . 1 . . . B 43 LEU CA . 25901 1 157 . 2 2 43 43 LEU CB C 13 42.046 0.3 . 1 . . . B 43 LEU CB . 25901 1 158 . 2 2 43 43 LEU N N 15 121.231 0.3 . 1 . . . B 43 LEU N . 25901 1 159 . 2 2 44 44 MET H H 1 8.255 0.020 . 1 . . . B 44 MET H . 25901 1 160 . 2 2 44 44 MET C C 13 177.784 0.3 . 1 . . . B 44 MET C . 25901 1 161 . 2 2 44 44 MET CA C 13 59.396 0.3 . 1 . . . B 44 MET CA . 25901 1 162 . 2 2 44 44 MET CB C 13 32.620 0.3 . 1 . . . B 44 MET CB . 25901 1 163 . 2 2 44 44 MET N N 15 119.346 0.3 . 1 . . . B 44 MET N . 25901 1 164 . 2 2 45 45 LYS H H 1 8.198 0.020 . 1 . . . B 45 LYS H . 25901 1 165 . 2 2 45 45 LYS C C 13 178.571 0.3 . 1 . . . B 45 LYS C . 25901 1 166 . 2 2 45 45 LYS CA C 13 59.925 0.3 . 1 . . . B 45 LYS CA . 25901 1 167 . 2 2 45 45 LYS CB C 13 32.780 0.3 . 1 . . . B 45 LYS CB . 25901 1 168 . 2 2 45 45 LYS N N 15 118.699 0.3 . 1 . . . B 45 LYS N . 25901 1 169 . 2 2 46 46 ALA H H 1 7.422 0.020 . 1 . . . B 46 ALA H . 25901 1 170 . 2 2 46 46 ALA C C 13 180.659 0.3 . 1 . . . B 46 ALA C . 25901 1 171 . 2 2 46 46 ALA CA C 13 55.148 0.3 . 1 . . . B 46 ALA CA . 25901 1 172 . 2 2 46 46 ALA CB C 13 18.800 0.3 . 1 . . . B 46 ALA CB . 25901 1 173 . 2 2 46 46 ALA N N 15 121.171 0.3 . 1 . . . B 46 ALA N . 25901 1 174 . 2 2 47 47 TYR H H 1 8.877 0.020 . 1 . . . B 47 TYR H . 25901 1 175 . 2 2 47 47 TYR C C 13 176.817 0.3 . 1 . . . B 47 TYR C . 25901 1 176 . 2 2 47 47 TYR CA C 13 63.192 0.3 . 1 . . . B 47 TYR CA . 25901 1 177 . 2 2 47 47 TYR CB C 13 38.397 0.3 . 1 . . . B 47 TYR CB . 25901 1 178 . 2 2 47 47 TYR N N 15 119.309 0.3 . 1 . . . B 47 TYR N . 25901 1 179 . 2 2 48 48 CYS H H 1 8.438 0.020 . 1 . . . B 48 CYS H . 25901 1 180 . 2 2 48 48 CYS C C 13 177.207 0.3 . 1 . . . B 48 CYS C . 25901 1 181 . 2 2 48 48 CYS CA C 13 65.669 0.3 . 1 . . . B 48 CYS CA . 25901 1 182 . 2 2 48 48 CYS CB C 13 26.268 0.3 . 1 . . . B 48 CYS CB . 25901 1 183 . 2 2 48 48 CYS N N 15 116.931 0.3 . 1 . . . B 48 CYS N . 25901 1 184 . 2 2 49 49 GLU H H 1 8.323 0.020 . 1 . . . B 49 GLU H . 25901 1 185 . 2 2 49 49 GLU C C 13 179.168 0.3 . 1 . . . B 49 GLU C . 25901 1 186 . 2 2 49 49 GLU CA C 13 59.265 0.3 . 1 . . . B 49 GLU CA . 25901 1 187 . 2 2 49 49 GLU CB C 13 28.932 0.3 . 1 . . . B 49 GLU CB . 25901 1 188 . 2 2 49 49 GLU N N 15 118.738 0.3 . 1 . . . B 49 GLU N . 25901 1 189 . 2 2 50 50 ARG H H 1 7.928 0.020 . 1 . . . B 50 ARG H . 25901 1 190 . 2 2 50 50 ARG C C 13 177.887 0.3 . 1 . . . B 50 ARG C . 25901 1 191 . 2 2 50 50 ARG CA C 13 58.300 0.3 . 1 . . . B 50 ARG CA . 25901 1 192 . 2 2 50 50 ARG CB C 13 29.888 0.3 . 1 . . . B 50 ARG CB . 25901 1 193 . 2 2 50 50 ARG N N 15 119.476 0.3 . 1 . . . B 50 ARG N . 25901 1 194 . 2 2 51 51 GLN H H 1 7.760 0.020 . 1 . . . B 51 GLN H . 25901 1 195 . 2 2 51 51 GLN C C 13 176.116 0.3 . 1 . . . B 51 GLN C . 25901 1 196 . 2 2 51 51 GLN CA C 13 54.758 0.3 . 1 . . . B 51 GLN CA . 25901 1 197 . 2 2 51 51 GLN CB C 13 30.630 0.3 . 1 . . . B 51 GLN CB . 25901 1 198 . 2 2 51 51 GLN N N 15 112.624 0.3 . 1 . . . B 51 GLN N . 25901 1 199 . 2 2 52 52 GLY H H 1 7.713 0.020 . 1 . . . B 52 GLY H . 25901 1 200 . 2 2 52 52 GLY C C 13 174.575 0.3 . 1 . . . B 52 GLY C . 25901 1 201 . 2 2 52 52 GLY CA C 13 46.407 0.3 . 1 . . . B 52 GLY CA . 25901 1 202 . 2 2 52 52 GLY N N 15 109.792 0.3 . 1 . . . B 52 GLY N . 25901 1 203 . 2 2 53 53 LEU H H 1 8.060 0.020 . 1 . . . B 53 LEU H . 25901 1 204 . 2 2 53 53 LEU C C 13 175.756 0.3 . 1 . . . B 53 LEU C . 25901 1 205 . 2 2 53 53 LEU CA C 13 52.954 0.3 . 1 . . . B 53 LEU CA . 25901 1 206 . 2 2 53 53 LEU CB C 13 45.996 0.3 . 1 . . . B 53 LEU CB . 25901 1 207 . 2 2 53 53 LEU N N 15 119.042 0.3 . 1 . . . B 53 LEU N . 25901 1 208 . 2 2 54 54 SER H H 1 8.491 0.020 . 1 . . . B 54 SER H . 25901 1 209 . 2 2 54 54 SER C C 13 175.846 0.3 . 1 . . . B 54 SER C . 25901 1 210 . 2 2 54 54 SER CA C 13 56.360 0.3 . 1 . . . B 54 SER CA . 25901 1 211 . 2 2 54 54 SER CB C 13 64.501 0.3 . 1 . . . B 54 SER CB . 25901 1 212 . 2 2 54 54 SER N N 15 114.608 0.3 . 1 . . . B 54 SER N . 25901 1 213 . 2 2 55 55 MET H H 1 8.974 0.020 . 1 . . . B 55 MET H . 25901 1 214 . 2 2 55 55 MET C C 13 177.317 0.3 . 1 . . . B 55 MET C . 25901 1 215 . 2 2 55 55 MET CA C 13 58.043 0.3 . 1 . . . B 55 MET CA . 25901 1 216 . 2 2 55 55 MET CB C 13 32.407 0.3 . 1 . . . B 55 MET CB . 25901 1 217 . 2 2 55 55 MET N N 15 126.280 0.3 . 1 . . . B 55 MET N . 25901 1 218 . 2 2 56 56 ARG H H 1 8.015 0.020 . 1 . . . B 56 ARG H . 25901 1 219 . 2 2 56 56 ARG C C 13 177.347 0.3 . 1 . . . B 56 ARG C . 25901 1 220 . 2 2 56 56 ARG CA C 13 57.559 0.3 . 1 . . . B 56 ARG CA . 25901 1 221 . 2 2 56 56 ARG CB C 13 30.245 0.3 . 1 . . . B 56 ARG CB . 25901 1 222 . 2 2 56 56 ARG N N 15 114.182 0.3 . 1 . . . B 56 ARG N . 25901 1 223 . 2 2 57 57 GLN H H 1 7.816 0.020 . 1 . . . B 57 GLN H . 25901 1 224 . 2 2 57 57 GLN C C 13 175.136 0.3 . 1 . . . B 57 GLN C . 25901 1 225 . 2 2 57 57 GLN CA C 13 56.208 0.3 . 1 . . . B 57 GLN CA . 25901 1 226 . 2 2 57 57 GLN CB C 13 30.747 0.3 . 1 . . . B 57 GLN CB . 25901 1 227 . 2 2 57 57 GLN N N 15 115.652 0.3 . 1 . . . B 57 GLN N . 25901 1 228 . 2 2 58 58 ILE H H 1 7.316 0.020 . 1 . . . B 58 ILE H . 25901 1 229 . 2 2 58 58 ILE C C 13 174.135 0.3 . 1 . . . B 58 ILE C . 25901 1 230 . 2 2 58 58 ILE CA C 13 58.661 0.3 . 1 . . . B 58 ILE CA . 25901 1 231 . 2 2 58 58 ILE CB C 13 40.777 0.3 . 1 . . . B 58 ILE CB . 25901 1 232 . 2 2 58 58 ILE N N 15 115.146 0.3 . 1 . . . B 58 ILE N . 25901 1 233 . 2 2 59 59 ARG H H 1 8.442 0.020 . 1 . . . B 59 ARG H . 25901 1 234 . 2 2 59 59 ARG C C 13 173.602 0.3 . 1 . . . B 59 ARG C . 25901 1 235 . 2 2 59 59 ARG CA C 13 54.088 0.3 . 1 . . . B 59 ARG CA . 25901 1 236 . 2 2 59 59 ARG CB C 13 33.279 0.3 . 1 . . . B 59 ARG CB . 25901 1 237 . 2 2 59 59 ARG N N 15 121.095 0.3 . 1 . . . B 59 ARG N . 25901 1 238 . 2 2 60 60 PHE H H 1 8.986 0.020 . 1 . . . B 60 PHE H . 25901 1 239 . 2 2 60 60 PHE C C 13 175.876 0.3 . 1 . . . B 60 PHE C . 25901 1 240 . 2 2 60 60 PHE CA C 13 55.690 0.3 . 1 . . . B 60 PHE CA . 25901 1 241 . 2 2 60 60 PHE CB C 13 42.199 0.3 . 1 . . . B 60 PHE CB . 25901 1 242 . 2 2 60 60 PHE N N 15 120.637 0.3 . 1 . . . B 60 PHE N . 25901 1 243 . 2 2 61 61 ARG H H 1 9.530 0.020 . 1 . . . B 61 ARG H . 25901 1 244 . 2 2 61 61 ARG C C 13 173.694 0.3 . 1 . . . B 61 ARG C . 25901 1 245 . 2 2 61 61 ARG CA C 13 54.633 0.3 . 1 . . . B 61 ARG CA . 25901 1 246 . 2 2 61 61 ARG CB C 13 35.932 0.3 . 1 . . . B 61 ARG CB . 25901 1 247 . 2 2 61 61 ARG N N 15 122.078 0.3 . 1 . . . B 61 ARG N . 25901 1 248 . 2 2 62 62 PHE H H 1 8.984 0.020 . 1 . . . B 62 PHE H . 25901 1 249 . 2 2 62 62 PHE C C 13 175.915 0.3 . 1 . . . B 62 PHE C . 25901 1 250 . 2 2 62 62 PHE CA C 13 55.939 0.3 . 1 . . . B 62 PHE CA . 25901 1 251 . 2 2 62 62 PHE CB C 13 41.575 0.3 . 1 . . . B 62 PHE CB . 25901 1 252 . 2 2 62 62 PHE N N 15 120.216 0.3 . 1 . . . B 62 PHE N . 25901 1 253 . 2 2 63 63 ASP H H 1 9.401 0.020 . 1 . . . B 63 ASP H . 25901 1 254 . 2 2 63 63 ASP C C 13 175.846 0.3 . 1 . . . B 63 ASP C . 25901 1 255 . 2 2 63 63 ASP CA C 13 54.364 0.3 . 1 . . . B 63 ASP CA . 25901 1 256 . 2 2 63 63 ASP CB C 13 38.574 0.3 . 1 . . . B 63 ASP CB . 25901 1 257 . 2 2 63 63 ASP N N 15 131.810 0.3 . 1 . . . B 63 ASP N . 25901 1 258 . 2 2 64 64 GLY H H 1 8.660 0.020 . 1 . . . B 64 GLY H . 25901 1 259 . 2 2 64 64 GLY C C 13 173.995 0.3 . 1 . . . B 64 GLY C . 25901 1 260 . 2 2 64 64 GLY CA C 13 45.038 0.3 . 1 . . . B 64 GLY CA . 25901 1 261 . 2 2 64 64 GLY N N 15 102.412 0.3 . 1 . . . B 64 GLY N . 25901 1 262 . 2 2 65 65 GLN H H 1 7.893 0.020 . 1 . . . B 65 GLN H . 25901 1 263 . 2 2 65 65 GLN C C 13 173.294 0.3 . 1 . . . B 65 GLN C . 25901 1 264 . 2 2 65 65 GLN CA C 13 52.015 0.3 . 1 . . . B 65 GLN CA . 25901 1 265 . 2 2 65 65 GLN CB C 13 29.841 0.3 . 1 . . . B 65 GLN CB . 25901 1 266 . 2 2 65 65 GLN N N 15 120.724 0.3 . 1 . . . B 65 GLN N . 25901 1 267 . 2 2 67 67 ILE H H 1 7.907 0.020 . 1 . . . B 67 ILE H . 25901 1 268 . 2 2 67 67 ILE C C 13 175.256 0.3 . 1 . . . B 67 ILE C . 25901 1 269 . 2 2 67 67 ILE CA C 13 60.209 0.3 . 1 . . . B 67 ILE CA . 25901 1 270 . 2 2 67 67 ILE CB C 13 39.879 0.3 . 1 . . . B 67 ILE CB . 25901 1 271 . 2 2 67 67 ILE N N 15 120.061 0.3 . 1 . . . B 67 ILE N . 25901 1 272 . 2 2 68 68 ASN H H 1 9.209 0.020 . 1 . . . B 68 ASN H . 25901 1 273 . 2 2 68 68 ASN C C 13 176.026 0.3 . 1 . . . B 68 ASN C . 25901 1 274 . 2 2 68 68 ASN CA C 13 52.037 0.3 . 1 . . . B 68 ASN CA . 25901 1 275 . 2 2 68 68 ASN CB C 13 40.535 0.3 . 1 . . . B 68 ASN CB . 25901 1 276 . 2 2 68 68 ASN N N 15 124.602 0.3 . 1 . . . B 68 ASN N . 25901 1 277 . 2 2 69 69 GLU H H 1 9.059 0.020 . 1 . . . B 69 GLU H . 25901 1 278 . 2 2 69 69 GLU C C 13 175.926 0.3 . 1 . . . B 69 GLU C . 25901 1 279 . 2 2 69 69 GLU CA C 13 59.987 0.3 . 1 . . . B 69 GLU CA . 25901 1 280 . 2 2 69 69 GLU CB C 13 30.385 0.3 . 1 . . . B 69 GLU CB . 25901 1 281 . 2 2 69 69 GLU N N 15 120.207 0.3 . 1 . . . B 69 GLU N . 25901 1 282 . 2 2 70 70 THR H H 1 7.219 0.020 . 1 . . . B 70 THR H . 25901 1 283 . 2 2 70 70 THR C C 13 175.696 0.3 . 1 . . . B 70 THR C . 25901 1 284 . 2 2 70 70 THR CA C 13 60.972 0.3 . 1 . . . B 70 THR CA . 25901 1 285 . 2 2 70 70 THR CB C 13 68.796 0.3 . 1 . . . B 70 THR CB . 25901 1 286 . 2 2 70 70 THR N N 15 101.790 0.3 . 1 . . . B 70 THR N . 25901 1 287 . 2 2 71 71 ASP H H 1 7.530 0.020 . 1 . . . B 71 ASP H . 25901 1 288 . 2 2 71 71 ASP C C 13 174.945 0.3 . 1 . . . B 71 ASP C . 25901 1 289 . 2 2 71 71 ASP CA C 13 55.406 0.3 . 1 . . . B 71 ASP CA . 25901 1 290 . 2 2 71 71 ASP CB C 13 41.903 0.3 . 1 . . . B 71 ASP CB . 25901 1 291 . 2 2 71 71 ASP N N 15 123.115 0.3 . 1 . . . B 71 ASP N . 25901 1 292 . 2 2 72 72 THR H H 1 7.263 0.020 . 1 . . . B 72 THR H . 25901 1 293 . 2 2 72 72 THR C C 13 173.294 0.3 . 1 . . . B 72 THR C . 25901 1 294 . 2 2 72 72 THR CA C 13 57.150 0.3 . 1 . . . B 72 THR CA . 25901 1 295 . 2 2 72 72 THR CB C 13 69.113 0.3 . 1 . . . B 72 THR CB . 25901 1 296 . 2 2 72 72 THR N N 15 108.462 0.3 . 1 . . . B 72 THR N . 25901 1 297 . 2 2 74 74 ALA H H 1 8.369 0.020 . 1 . . . B 74 ALA H . 25901 1 298 . 2 2 74 74 ALA C C 13 181.275 0.3 . 1 . . . B 74 ALA C . 25901 1 299 . 2 2 74 74 ALA CA C 13 54.650 0.3 . 1 . . . B 74 ALA CA . 25901 1 300 . 2 2 74 74 ALA CB C 13 18.214 0.3 . 1 . . . B 74 ALA CB . 25901 1 301 . 2 2 74 74 ALA N N 15 116.773 0.3 . 1 . . . B 74 ALA N . 25901 1 302 . 2 2 75 75 GLN H H 1 7.921 0.020 . 1 . . . B 75 GLN H . 25901 1 303 . 2 2 75 75 GLN C C 13 177.749 0.3 . 1 . . . B 75 GLN C . 25901 1 304 . 2 2 75 75 GLN CA C 13 58.159 0.3 . 1 . . . B 75 GLN CA . 25901 1 305 . 2 2 75 75 GLN CB C 13 28.432 0.3 . 1 . . . B 75 GLN CB . 25901 1 306 . 2 2 75 75 GLN N N 15 120.065 0.3 . 1 . . . B 75 GLN N . 25901 1 307 . 2 2 76 76 LEU H H 1 7.365 0.020 . 1 . . . B 76 LEU H . 25901 1 308 . 2 2 76 76 LEU C C 13 174.745 0.3 . 1 . . . B 76 LEU C . 25901 1 309 . 2 2 76 76 LEU CA C 13 54.431 0.3 . 1 . . . B 76 LEU CA . 25901 1 310 . 2 2 76 76 LEU CB C 13 42.211 0.3 . 1 . . . B 76 LEU CB . 25901 1 311 . 2 2 76 76 LEU N N 15 116.700 0.3 . 1 . . . B 76 LEU N . 25901 1 312 . 2 2 77 77 GLU H H 1 7.705 0.020 . 1 . . . B 77 GLU H . 25901 1 313 . 2 2 77 77 GLU C C 13 176.066 0.3 . 1 . . . B 77 GLU C . 25901 1 314 . 2 2 77 77 GLU CA C 13 57.064 0.3 . 1 . . . B 77 GLU CA . 25901 1 315 . 2 2 77 77 GLU CB C 13 25.733 0.3 . 1 . . . B 77 GLU CB . 25901 1 316 . 2 2 77 77 GLU N N 15 114.281 0.3 . 1 . . . B 77 GLU N . 25901 1 317 . 2 2 78 78 MET H H 1 7.801 0.020 . 1 . . . B 78 MET H . 25901 1 318 . 2 2 78 78 MET C C 13 175.121 0.3 . 1 . . . B 78 MET C . 25901 1 319 . 2 2 78 78 MET CA C 13 56.294 0.3 . 1 . . . B 78 MET CA . 25901 1 320 . 2 2 78 78 MET CB C 13 34.312 0.3 . 1 . . . B 78 MET CB . 25901 1 321 . 2 2 78 78 MET N N 15 116.648 0.3 . 1 . . . B 78 MET N . 25901 1 322 . 2 2 79 79 GLU H H 1 9.306 0.020 . 1 . . . B 79 GLU H . 25901 1 323 . 2 2 79 79 GLU C C 13 174.445 0.3 . 1 . . . B 79 GLU C . 25901 1 324 . 2 2 79 79 GLU CA C 13 53.692 0.3 . 1 . . . B 79 GLU CA . 25901 1 325 . 2 2 79 79 GLU CB C 13 32.620 0.3 . 1 . . . B 79 GLU CB . 25901 1 326 . 2 2 79 79 GLU N N 15 121.820 0.3 . 1 . . . B 79 GLU N . 25901 1 327 . 2 2 80 80 ASP H H 1 8.403 0.020 . 1 . . . B 80 ASP H . 25901 1 328 . 2 2 80 80 ASP C C 13 177.427 0.3 . 1 . . . B 80 ASP C . 25901 1 329 . 2 2 80 80 ASP CA C 13 56.912 0.3 . 1 . . . B 80 ASP CA . 25901 1 330 . 2 2 80 80 ASP CB C 13 42.105 0.3 . 1 . . . B 80 ASP CB . 25901 1 331 . 2 2 80 80 ASP N N 15 117.870 0.3 . 1 . . . B 80 ASP N . 25901 1 332 . 2 2 81 81 GLU H H 1 9.547 0.020 . 1 . . . B 81 GLU H . 25901 1 333 . 2 2 81 81 GLU C C 13 175.486 0.3 . 1 . . . B 81 GLU C . 25901 1 334 . 2 2 81 81 GLU CA C 13 58.094 0.3 . 1 . . . B 81 GLU CA . 25901 1 335 . 2 2 81 81 GLU CB C 13 25.859 0.3 . 1 . . . B 81 GLU CB . 25901 1 336 . 2 2 81 81 GLU N N 15 116.432 0.3 . 1 . . . B 81 GLU N . 25901 1 337 . 2 2 82 82 ASP H H 1 8.052 0.020 . 1 . . . B 82 ASP H . 25901 1 338 . 2 2 82 82 ASP C C 13 174.565 0.3 . 1 . . . B 82 ASP C . 25901 1 339 . 2 2 82 82 ASP CA C 13 55.917 0.3 . 1 . . . B 82 ASP CA . 25901 1 340 . 2 2 82 82 ASP CB C 13 42.034 0.3 . 1 . . . B 82 ASP CB . 25901 1 341 . 2 2 82 82 ASP N N 15 120.771 0.3 . 1 . . . B 82 ASP N . 25901 1 342 . 2 2 83 83 THR H H 1 8.404 0.020 . 1 . . . B 83 THR H . 25901 1 343 . 2 2 83 83 THR C C 13 174.065 0.3 . 1 . . . B 83 THR C . 25901 1 344 . 2 2 83 83 THR CA C 13 62.251 0.3 . 1 . . . B 83 THR CA . 25901 1 345 . 2 2 83 83 THR CB C 13 71.611 0.3 . 1 . . . B 83 THR CB . 25901 1 346 . 2 2 83 83 THR N N 15 113.587 0.3 . 1 . . . B 83 THR N . 25901 1 347 . 2 2 84 84 ILE H H 1 9.468 0.020 . 1 . . . B 84 ILE H . 25901 1 348 . 2 2 84 84 ILE C C 13 173.685 0.3 . 1 . . . B 84 ILE C . 25901 1 349 . 2 2 84 84 ILE CA C 13 60.577 0.3 . 1 . . . B 84 ILE CA . 25901 1 350 . 2 2 84 84 ILE CB C 13 41.029 0.3 . 1 . . . B 84 ILE CB . 25901 1 351 . 2 2 84 84 ILE N N 15 127.562 0.3 . 1 . . . B 84 ILE N . 25901 1 352 . 2 2 85 85 ASP H H 1 8.994 0.020 . 1 . . . B 85 ASP H . 25901 1 353 . 2 2 85 85 ASP C C 13 174.875 0.3 . 1 . . . B 85 ASP C . 25901 1 354 . 2 2 85 85 ASP CA C 13 54.066 0.3 . 1 . . . B 85 ASP CA . 25901 1 355 . 2 2 85 85 ASP CB C 13 44.801 0.3 . 1 . . . B 85 ASP CB . 25901 1 356 . 2 2 85 85 ASP N N 15 126.510 0.3 . 1 . . . B 85 ASP N . 25901 1 357 . 2 2 86 86 VAL H H 1 7.759 0.020 . 1 . . . B 86 VAL H . 25901 1 358 . 2 2 86 86 VAL CA C 13 60.214 0.3 . 1 . . . B 86 VAL CA . 25901 1 359 . 2 2 86 86 VAL CB C 13 34.411 0.3 . 1 . . . B 86 VAL CB . 25901 1 360 . 2 2 86 86 VAL N N 15 118.449 0.3 . 1 . . . B 86 VAL N . 25901 1 361 . 2 2 87 87 PHE H H 1 8.610 0.020 . 1 . . . B 87 PHE H . 25901 1 362 . 2 2 87 87 PHE C C 13 174.075 0.3 . 1 . . . B 87 PHE C . 25901 1 363 . 2 2 87 87 PHE CA C 13 55.942 0.3 . 1 . . . B 87 PHE CA . 25901 1 364 . 2 2 87 87 PHE CB C 13 41.683 0.3 . 1 . . . B 87 PHE CB . 25901 1 365 . 2 2 87 87 PHE N N 15 124.187 0.3 . 1 . . . B 87 PHE N . 25901 1 366 . 2 2 88 88 GLN H H 1 8.604 0.020 . 1 . . . B 88 GLN H . 25901 1 367 . 2 2 88 88 GLN C C 13 175.586 0.3 . 1 . . . B 88 GLN C . 25901 1 368 . 2 2 88 88 GLN CA C 13 55.535 0.3 . 1 . . . B 88 GLN CA . 25901 1 369 . 2 2 88 88 GLN CB C 13 29.781 0.3 . 1 . . . B 88 GLN CB . 25901 1 370 . 2 2 88 88 GLN N N 15 121.406 0.3 . 1 . . . B 88 GLN N . 25901 1 371 . 2 2 89 89 GLN H H 1 8.422 0.020 . 1 . . . B 89 GLN H . 25901 1 372 . 2 2 89 89 GLN C C 13 175.356 0.3 . 1 . . . B 89 GLN C . 25901 1 373 . 2 2 89 89 GLN CA C 13 55.640 0.3 . 1 . . . B 89 GLN CA . 25901 1 374 . 2 2 89 89 GLN CB C 13 29.720 0.3 . 1 . . . B 89 GLN CB . 25901 1 375 . 2 2 89 89 GLN N N 15 123.607 0.3 . 1 . . . B 89 GLN N . 25901 1 376 . 2 2 90 90 GLN H H 1 8.647 0.020 . 1 . . . B 90 GLN H . 25901 1 377 . 2 2 90 90 GLN C C 13 176.106 0.3 . 1 . . . B 90 GLN C . 25901 1 378 . 2 2 90 90 GLN CA C 13 55.519 0.3 . 1 . . . B 90 GLN CA . 25901 1 379 . 2 2 90 90 GLN CB C 13 29.478 0.3 . 1 . . . B 90 GLN CB . 25901 1 380 . 2 2 90 90 GLN N N 15 123.051 0.3 . 1 . . . B 90 GLN N . 25901 1 381 . 2 2 91 91 THR H H 1 8.314 0.020 . 1 . . . B 91 THR H . 25901 1 382 . 2 2 91 91 THR C C 13 174.945 0.3 . 1 . . . B 91 THR C . 25901 1 383 . 2 2 91 91 THR CA C 13 61.682 0.3 . 1 . . . B 91 THR CA . 25901 1 384 . 2 2 91 91 THR CB C 13 69.596 0.3 . 1 . . . B 91 THR CB . 25901 1 385 . 2 2 91 91 THR N N 15 115.507 0.3 . 1 . . . B 91 THR N . 25901 1 386 . 2 2 92 92 GLY H H 1 8.472 0.020 . 1 . . . B 92 GLY H . 25901 1 387 . 2 2 92 92 GLY C C 13 173.595 0.3 . 1 . . . B 92 GLY C . 25901 1 388 . 2 2 92 92 GLY CA C 13 45.006 0.3 . 1 . . . B 92 GLY CA . 25901 1 389 . 2 2 92 92 GLY N N 15 111.794 0.3 . 1 . . . B 92 GLY N . 25901 1 390 . 2 2 93 93 GLY H H 1 7.987 0.020 . 1 . . . B 93 GLY H . 25901 1 391 . 2 2 93 93 GLY C C 13 179.058 0.3 . 1 . . . B 93 GLY C . 25901 1 392 . 2 2 93 93 GLY N N 15 115.128 0.3 . 1 . . . B 93 GLY N . 25901 1 stop_ save_