data_2218 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2218 _Entry.Title ; NMR Study of the Molecular and Electronic Structure of the Heme Cavity of Aplysia Metmyoglobin. Resonance Assignments Based on Isotope Labeling and Proton Nuclear Overhauser Effect Measurements ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Usha Pande . . . 2218 2 Gerd 'La Mar' . N. . 2218 3 Juliette Lecomte . T.J. . 2218 4 Franca Ascoli . . . 2218 5 Maurizio Brunori . . . 2218 6 Kevin Smith . M. . 2218 7 Ravindra Pandey . K. . 2218 8 Daniel Parish . W. . 2218 9 V. Thanabal . . . 2218 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2218 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 6 2218 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 6 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2218 5 . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 2218 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2218 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2218 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2218 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2218 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2218 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Pande, Usha, La Mar, Gerd N., Lecomte, Juliette T.J., Ascoli, Franca, Brunori, Maurizio, Smith, Kevin M., Pandey, Ravindra K., Parish, Daniel W., Thanabal, V., "NMR Study of the Molecular and Electronic Structure of the Heme Cavity of Aplysia Metmyoglobin. Resonance Assignments Based on Isotope Labeling and Proton Nuclear Overhauser Effect Measurements," Biochemistry 25, 5638-5646 (1986). ; _Citation.Title ; NMR Study of the Molecular and Electronic Structure of the Heme Cavity of Aplysia Metmyoglobin. Resonance Assignments Based on Isotope Labeling and Proton Nuclear Overhauser Effect Measurements ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 25 _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 5638 _Citation.Page_last 5646 _Citation.Year 1986 _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.Entry_ID _Citation_author.Citation_ID 1 Usha Pande . . . 2218 1 2 Gerd 'La Mar' . N. . 2218 1 3 Juliette Lecomte . T.J. . 2218 1 4 Franca Ascoli . . . 2218 1 5 Maurizio Brunori . . . 2218 1 6 Kevin Smith . M. . 2218 1 7 Ravindra Pandey . K. . 2218 1 8 Daniel Parish . W. . 2218 1 9 V. Thanabal . . . 2218 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_myoglobin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_myoglobin _Assembly.Entry_ID 2218 _Assembly.ID 1 _Assembly.Name myoglobin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 myoglobin 1 $myoglobin . . . . . . . . . 2218 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID myoglobin system 2218 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_myoglobin _Entity.Sf_category entity _Entity.Sf_framecode myoglobin _Entity.Entry_ID 2218 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name myoglobin _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 ; XLSAAEADLAGKSWAPVFAN KNANGADFLVALFEKFPDSA NFFADFKGKSVADIKASPKL RDVSSRIFTRLNEFVNDAAN AGKMSAMLSQFAKEHVGFGV GSAQFENVRSMFPGFVASVA APPAGADAWKLFGLIIDALK AAGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 144 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2015-11-25 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 no BMRB 1099 . myoglobin . . . . . 99.31 144 100.00 100.00 1.18e-92 . . . . 2218 1 2 no BMRB 1100 . myoglobin . . . . . 99.31 144 100.00 100.00 1.18e-92 . . . . 2218 1 3 no PDB 1MBA . "Aplysia Limacina Myoglobin. Crystallographic Analysis At 1.6 Angstroms Resolution" . . . . . 100.00 147 97.22 97.92 3.95e-87 . . . . 2218 1 4 no PDB 2FAL . "X-Ray Crystal Structure Of Ferric Aplysia Limacina Myoglobin In Different Liganded States" . . . . . 100.00 147 97.22 97.92 3.95e-87 . . . . 2218 1 5 no PDB 2FAM . "X-Ray Crystal Structure Of Ferric Aplysia Limacina Myoglobin In Different Liganded States" . . . . . 100.69 147 97.24 97.93 9.14e-88 . . . . 2218 1 6 no PDB 3MBA . "Aplysia Limacina Myoglobin. Crystallographic Analysis At 1.6 Angstroms Resolution" . . . . . 100.00 147 97.22 97.92 3.95e-87 . . . . 2218 1 7 no PDB 4MBA . "Aplysia Limacina Myoglobin. Crystallographic Analysis At 1.6 Angstroms Resolution" . . . . . 100.00 147 97.22 97.92 3.95e-87 . . . . 2218 1 8 no PDB 5MBA . "Binding Mode Of Azide To Ferric Aplysia Limacina Myoglobin. Crystallographic Analysis At 1.9 Angstroms Resolution" . . . . . 100.00 147 97.22 97.92 3.95e-87 . . . . 2218 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID myoglobin common 2218 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 . SAC . 2218 1 2 . LEU . 2218 1 3 . SER . 2218 1 4 . ALA . 2218 1 5 . ALA . 2218 1 6 . GLU . 2218 1 7 . ALA . 2218 1 8 . ASP . 2218 1 9 . LEU . 2218 1 10 . ALA . 2218 1 11 . GLY . 2218 1 12 . LYS . 2218 1 13 . SER . 2218 1 14 . TRP . 2218 1 15 . ALA . 2218 1 16 . PRO . 2218 1 17 . VAL . 2218 1 18 . PHE . 2218 1 19 . ALA . 2218 1 20 . ASN . 2218 1 21 . LYS . 2218 1 22 . ASN . 2218 1 23 . ALA . 2218 1 24 . ASN . 2218 1 25 . GLY . 2218 1 26 . ALA . 2218 1 27 . ASP . 2218 1 28 . PHE . 2218 1 29 . LEU . 2218 1 30 . VAL . 2218 1 31 . ALA . 2218 1 32 . LEU . 2218 1 33 . PHE . 2218 1 34 . GLU . 2218 1 35 . LYS . 2218 1 36 . PHE . 2218 1 37 . PRO . 2218 1 38 . ASP . 2218 1 39 . SER . 2218 1 40 . ALA . 2218 1 41 . ASN . 2218 1 42 . PHE . 2218 1 43 . PHE . 2218 1 44 . ALA . 2218 1 45 . ASP . 2218 1 46 . PHE . 2218 1 47 . LYS . 2218 1 48 . GLY . 2218 1 49 . LYS . 2218 1 50 . SER . 2218 1 51 . VAL . 2218 1 52 . ALA . 2218 1 53 . ASP . 2218 1 54 . ILE . 2218 1 55 . LYS . 2218 1 56 . ALA . 2218 1 57 . SER . 2218 1 58 . PRO . 2218 1 59 . LYS . 2218 1 60 . LEU . 2218 1 61 . ARG . 2218 1 62 . ASP . 2218 1 63 . VAL . 2218 1 64 . SER . 2218 1 65 . SER . 2218 1 66 . ARG . 2218 1 67 . ILE . 2218 1 68 . PHE . 2218 1 69 . THR . 2218 1 70 . ARG . 2218 1 71 . LEU . 2218 1 72 . ASN . 2218 1 73 . GLU . 2218 1 74 . PHE . 2218 1 75 . VAL . 2218 1 76 . ASN . 2218 1 77 . ASP . 2218 1 78 . ALA . 2218 1 79 . ALA . 2218 1 80 . ASN . 2218 1 81 . ALA . 2218 1 82 . GLY . 2218 1 83 . LYS . 2218 1 84 . MET . 2218 1 85 . SER . 2218 1 86 . ALA . 2218 1 87 . MET . 2218 1 88 . LEU . 2218 1 89 . SER . 2218 1 90 . GLN . 2218 1 91 . PHE . 2218 1 92 . ALA . 2218 1 93 . LYS . 2218 1 94 . GLU . 2218 1 95 . HIS . 2218 1 96 . VAL . 2218 1 97 . GLY . 2218 1 98 . PHE . 2218 1 99 . GLY . 2218 1 100 . VAL . 2218 1 101 . GLY . 2218 1 102 . SER . 2218 1 103 . ALA . 2218 1 104 . GLN . 2218 1 105 . PHE . 2218 1 106 . GLU . 2218 1 107 . ASN . 2218 1 108 . VAL . 2218 1 109 . ARG . 2218 1 110 . SER . 2218 1 111 . MET . 2218 1 112 . PHE . 2218 1 113 . PRO . 2218 1 114 . GLY . 2218 1 115 . PHE . 2218 1 116 . VAL . 2218 1 117 . ALA . 2218 1 118 . SER . 2218 1 119 . VAL . 2218 1 120 . ALA . 2218 1 121 . ALA . 2218 1 122 . PRO . 2218 1 123 . PRO . 2218 1 124 . ALA . 2218 1 125 . GLY . 2218 1 126 . ALA . 2218 1 127 . ASP . 2218 1 128 . ALA . 2218 1 129 . TRP . 2218 1 130 . LYS . 2218 1 131 . LEU . 2218 1 132 . PHE . 2218 1 133 . GLY . 2218 1 134 . LEU . 2218 1 135 . ILE . 2218 1 136 . ILE . 2218 1 137 . ASP . 2218 1 138 . ALA . 2218 1 139 . LEU . 2218 1 140 . LYS . 2218 1 141 . ALA . 2218 1 142 . ALA . 2218 1 143 . GLY . 2218 1 144 . LYS . 2218 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 . SAC 1 1 2218 1 . LEU 2 2 2218 1 . SER 3 3 2218 1 . ALA 4 4 2218 1 . ALA 5 5 2218 1 . GLU 6 6 2218 1 . ALA 7 7 2218 1 . ASP 8 8 2218 1 . LEU 9 9 2218 1 . ALA 10 10 2218 1 . GLY 11 11 2218 1 . LYS 12 12 2218 1 . SER 13 13 2218 1 . TRP 14 14 2218 1 . ALA 15 15 2218 1 . PRO 16 16 2218 1 . VAL 17 17 2218 1 . PHE 18 18 2218 1 . ALA 19 19 2218 1 . ASN 20 20 2218 1 . LYS 21 21 2218 1 . ASN 22 22 2218 1 . ALA 23 23 2218 1 . ASN 24 24 2218 1 . GLY 25 25 2218 1 . ALA 26 26 2218 1 . ASP 27 27 2218 1 . PHE 28 28 2218 1 . LEU 29 29 2218 1 . VAL 30 30 2218 1 . ALA 31 31 2218 1 . LEU 32 32 2218 1 . PHE 33 33 2218 1 . GLU 34 34 2218 1 . LYS 35 35 2218 1 . PHE 36 36 2218 1 . PRO 37 37 2218 1 . ASP 38 38 2218 1 . SER 39 39 2218 1 . ALA 40 40 2218 1 . ASN 41 41 2218 1 . PHE 42 42 2218 1 . PHE 43 43 2218 1 . ALA 44 44 2218 1 . ASP 45 45 2218 1 . PHE 46 46 2218 1 . LYS 47 47 2218 1 . GLY 48 48 2218 1 . LYS 49 49 2218 1 . SER 50 50 2218 1 . VAL 51 51 2218 1 . ALA 52 52 2218 1 . ASP 53 53 2218 1 . ILE 54 54 2218 1 . LYS 55 55 2218 1 . ALA 56 56 2218 1 . SER 57 57 2218 1 . PRO 58 58 2218 1 . LYS 59 59 2218 1 . LEU 60 60 2218 1 . ARG 61 61 2218 1 . ASP 62 62 2218 1 . VAL 63 63 2218 1 . SER 64 64 2218 1 . SER 65 65 2218 1 . ARG 66 66 2218 1 . ILE 67 67 2218 1 . PHE 68 68 2218 1 . THR 69 69 2218 1 . ARG 70 70 2218 1 . LEU 71 71 2218 1 . ASN 72 72 2218 1 . GLU 73 73 2218 1 . PHE 74 74 2218 1 . VAL 75 75 2218 1 . ASN 76 76 2218 1 . ASP 77 77 2218 1 . ALA 78 78 2218 1 . ALA 79 79 2218 1 . ASN 80 80 2218 1 . ALA 81 81 2218 1 . GLY 82 82 2218 1 . LYS 83 83 2218 1 . MET 84 84 2218 1 . SER 85 85 2218 1 . ALA 86 86 2218 1 . MET 87 87 2218 1 . LEU 88 88 2218 1 . SER 89 89 2218 1 . GLN 90 90 2218 1 . PHE 91 91 2218 1 . ALA 92 92 2218 1 . LYS 93 93 2218 1 . GLU 94 94 2218 1 . HIS 95 95 2218 1 . VAL 96 96 2218 1 . GLY 97 97 2218 1 . PHE 98 98 2218 1 . GLY 99 99 2218 1 . VAL 100 100 2218 1 . GLY 101 101 2218 1 . SER 102 102 2218 1 . ALA 103 103 2218 1 . GLN 104 104 2218 1 . PHE 105 105 2218 1 . GLU 106 106 2218 1 . ASN 107 107 2218 1 . VAL 108 108 2218 1 . ARG 109 109 2218 1 . SER 110 110 2218 1 . MET 111 111 2218 1 . PHE 112 112 2218 1 . PRO 113 113 2218 1 . GLY 114 114 2218 1 . PHE 115 115 2218 1 . VAL 116 116 2218 1 . ALA 117 117 2218 1 . SER 118 118 2218 1 . VAL 119 119 2218 1 . ALA 120 120 2218 1 . ALA 121 121 2218 1 . PRO 122 122 2218 1 . PRO 123 123 2218 1 . ALA 124 124 2218 1 . GLY 125 125 2218 1 . ALA 126 126 2218 1 . ASP 127 127 2218 1 . ALA 128 128 2218 1 . TRP 129 129 2218 1 . LYS 130 130 2218 1 . LEU 131 131 2218 1 . PHE 132 132 2218 1 . GLY 133 133 2218 1 . LEU 134 134 2218 1 . ILE 135 135 2218 1 . ILE 136 136 2218 1 . ASP 137 137 2218 1 . ALA 138 138 2218 1 . LEU 139 139 2218 1 . LYS 140 140 2218 1 . ALA 141 141 2218 1 . ALA 142 142 2218 1 . GLY 143 143 2218 1 . LYS 144 144 2218 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 2218 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $myoglobin . 6502 organism . 'Aplysia limacina' 'sea hare' . . Eukaryota Metazoa Aplysia limacina . . . . muscle . . . . . . . . . . . . . . . . 2218 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 2218 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $myoglobin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2218 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SAC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAC _Chem_comp.Entry_ID 2218 _Chem_comp.ID SAC _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-SERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SAC _Chem_comp.PDB_code SAC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SAC _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 1EVU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC(CO)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 2218 SAC CC(=O)N[C@@H](CO)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2218 SAC CC(=O)N[C@@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 2218 SAC CC(=O)N[CH](CO)C(O)=O SMILES CACTVS 3.341 2218 SAC InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 InChI InChI 1.03 2218 SAC JJIHLJJYMXLCOY-BYPYZUCNSA-N InChIKey InChI 1.03 2218 SAC O=C(O)C(NC(=O)C)CO SMILES ACDLabs 10.04 2218 SAC 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-acetamido-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2218 SAC N-acetyl-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 2218 SAC 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 C1A C1A C1A C1A . C . . N 0 . . . 1 no no . . . . 28.800 . -20.442 . 52.184 . 0.209 0.164 2.017 1 . 2218 SAC C2A C2A C2A C2A . C . . N 0 . . . 1 no no . . . . 27.582 . -20.920 . 52.921 . 0.302 -0.529 3.351 2 . 2218 SAC OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . 29.486 . -19.404 . 52.332 . -0.139 1.324 1.960 3 . 2218 SAC N N N N . N . . N 0 . . . 1 no no . . . . 29.134 . -21.312 . 51.223 . 0.515 -0.504 0.887 4 . 2218 SAC CA CA CA CA . C . . S 0 . . . 1 no no . . . . 28.095 . -22.115 . 50.607 . 0.425 0.170 -0.409 5 . 2218 SAC C C C C . C . . N 0 . . . 1 no no . . . . 28.033 . -23.481 . 51.295 . -0.959 -0.012 -0.975 6 . 2218 SAC O O O O . O . . N 0 . . . 1 no no . . . . 28.600 . -23.731 . 52.381 . -1.434 0.834 -1.694 7 . 2218 SAC OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 27.550 . -24.489 . 50.589 . -1.665 -1.115 -0.681 8 . 2218 SAC CB CB CB CB . C . . N 0 . . . 1 no no . . . . 28.387 . -22.131 . 49.125 . 1.452 -0.432 -1.370 9 . 2218 SAC OG OG OG OG . O . . N 0 . . . 1 no no . . . . 27.634 . -21.367 . 48.257 . 1.364 0.225 -2.635 10 . 2218 SAC H2A1 H2A1 H2A1 1H2A . H . . N 0 . . . 0 no no . . . . 26.971 . -21.843 . 52.789 . 0.019 0.164 4.142 11 . 2218 SAC H2A2 H2A2 H2A2 2H2A . H . . N 0 . . . 0 no no . . . . 27.880 . -20.924 . 53.995 . -0.370 -1.387 3.363 12 . 2218 SAC H2A3 H2A3 H2A3 3H2A . H . . N 0 . . . 0 no no . . . . 26.852 . -20.080 . 52.843 . 1.325 -0.868 3.515 13 . 2218 SAC H H H HN . H . . N 0 . . . 1 no no . . . . 30.122 . -21.360 . 50.974 . 0.794 -1.432 0.933 14 . 2218 SAC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 27.067 . -21.701 . 50.733 . 0.628 1.233 -0.281 15 . 2218 SAC HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 27.511 . -25.336 . 51.016 . -2.553 -1.232 -1.044 16 . 2218 SAC HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 29.461 . -21.872 . 48.977 . 2.453 -0.300 -0.960 17 . 2218 SAC HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.359 . -23.189 . 48.774 . 1.249 -1.495 -1.498 18 . 2218 SAC HG HG HG HOG . H . . N 0 . . . 1 no no . . . . 27.817 . -21.377 . 47.325 . 2.026 -0.183 -3.209 19 . 2218 SAC 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 C1A C2A no N 1 . 2218 SAC 2 . DOUB C1A OAC no N 2 . 2218 SAC 3 . SING C1A N no N 3 . 2218 SAC 4 . SING C2A H2A1 no N 4 . 2218 SAC 5 . SING C2A H2A2 no N 5 . 2218 SAC 6 . SING C2A H2A3 no N 6 . 2218 SAC 7 . SING N CA no N 7 . 2218 SAC 8 . SING N H no N 8 . 2218 SAC 9 . SING CA C no N 9 . 2218 SAC 10 . SING CA CB no N 10 . 2218 SAC 11 . SING CA HA no N 11 . 2218 SAC 12 . DOUB C O no N 12 . 2218 SAC 13 . SING C OXT no N 13 . 2218 SAC 14 . SING OXT HXT no N 14 . 2218 SAC 15 . SING CB OG no N 15 . 2218 SAC 16 . SING CB HB2 no N 16 . 2218 SAC 17 . SING CB HB3 no N 17 . 2218 SAC 18 . SING OG HG no N 18 . 2218 SAC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2218 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2218 _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 pH 5.9 . n/a 2218 1 temperature 298 . K 2218 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2218 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 2218 _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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2218 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 2218 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2218 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2218 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2218 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2218 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 2218 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 63 63 VAL HG11 H 1 -27.2 . . 1 . . . . . . . . 2218 1 2 . 1 1 63 63 VAL HG12 H 1 -27.2 . . 1 . . . . . . . . 2218 1 3 . 1 1 63 63 VAL HG13 H 1 -27.2 . . 1 . . . . . . . . 2218 1 4 . 1 1 63 63 VAL HG21 H 1 -27.2 . . 1 . . . . . . . . 2218 1 5 . 1 1 63 63 VAL HG22 H 1 -27.2 . . 1 . . . . . . . . 2218 1 6 . 1 1 63 63 VAL HG23 H 1 -27.2 . . 1 . . . . . . . . 2218 1 stop_ save_