data_15191 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15191 _Entry.Title ; backbone and sidechain order parameters for CaM-nNOSp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-03-19 _Entry.Accession_date 2007-03-19 _Entry.Last_release_date 2015-07-23 _Entry.Original_release_date 2015-07-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.81 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; NMR derived squared order parameters of the backbone NH and sidechain methyl sites on the calmodulin complex with the calmodiulin binding domain of neuronal nitric oxide syntase ; _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 Kathleen Valentine . G. . . 15191 2 A Wand . J. . . 15191 3 Kendra Frederick . K. . . 15191 4 Michael Marlow . S. . . 15191 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID order_parameters 2 15191 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'order parameters' 194 15191 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 . . 2009-01-29 2007-03-19 update BMRB 'correction of residue codes' 15191 1 . . 2007-10-05 2007-03-19 original author 'original release' 15191 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2060 'X-ray structure CaM-nNOSp' 15191 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 15191 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17637663 _Citation.Full_citation . _Citation.Title ; Conformational entropy in molecular recognition by proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 448 _Citation.Journal_issue 7151 _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 325 _Citation.Page_last 329 _Citation.Year 2007 _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 Kendra Frederick . K. . . 15191 1 2 Michael Marlow . S. . . 15191 1 3 Kathleen Valentine . G. . . 15191 1 4 A Wand . J. . . 15191 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15191 _Assembly.ID 1 _Assembly.Name CaM-nNOSp _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 19269.64 _Assembly.Enzyme_commission_number . _Assembly.Details 'Calmodulin complexed to the calmodulin binding domain of neuronal nitric oxide synthase' _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 calmodulin 1 $Calmodulin A . yes native no no . 'binds peptide' . 15191 1 2 nNOSp 2 $nNOSp B . no native no no . 'binds calmodulin' . 15191 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2060 . . X-ray 1.55 'structure of the complex' . 15191 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Calmodulin _Entity.Sf_category entity _Entity.Sf_framecode Calmodulin _Entity.Entry_ID 15191 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Calmodulin _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 ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 GB 3415119 . calmodulin . . . . . . . . . . . . . . 15191 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Ca2+ binding protein' 15191 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 . ALA . 15191 1 2 . ASP . 15191 1 3 . GLN . 15191 1 4 . LEU . 15191 1 5 . THR . 15191 1 6 . GLU . 15191 1 7 . GLU . 15191 1 8 . GLN . 15191 1 9 . ILE . 15191 1 10 . ALA . 15191 1 11 . GLU . 15191 1 12 . PHE . 15191 1 13 . LYS . 15191 1 14 . GLU . 15191 1 15 . ALA . 15191 1 16 . PHE . 15191 1 17 . SER . 15191 1 18 . LEU . 15191 1 19 . PHE . 15191 1 20 . ASP . 15191 1 21 . LYS . 15191 1 22 . ASP . 15191 1 23 . GLY . 15191 1 24 . ASP . 15191 1 25 . GLY . 15191 1 26 . THR . 15191 1 27 . ILE . 15191 1 28 . THR . 15191 1 29 . THR . 15191 1 30 . LYS . 15191 1 31 . GLU . 15191 1 32 . LEU . 15191 1 33 . GLY . 15191 1 34 . THR . 15191 1 35 . VAL . 15191 1 36 . MET . 15191 1 37 . ARG . 15191 1 38 . SER . 15191 1 39 . LEU . 15191 1 40 . GLY . 15191 1 41 . GLN . 15191 1 42 . ASN . 15191 1 43 . PRO . 15191 1 44 . THR . 15191 1 45 . GLU . 15191 1 46 . ALA . 15191 1 47 . GLU . 15191 1 48 . LEU . 15191 1 49 . GLN . 15191 1 50 . ASP . 15191 1 51 . MET . 15191 1 52 . ILE . 15191 1 53 . ASN . 15191 1 54 . GLU . 15191 1 55 . VAL . 15191 1 56 . ASP . 15191 1 57 . ALA . 15191 1 58 . ASP . 15191 1 59 . GLY . 15191 1 60 . ASN . 15191 1 61 . GLY . 15191 1 62 . THR . 15191 1 63 . ILE . 15191 1 64 . ASP . 15191 1 65 . PHE . 15191 1 66 . PRO . 15191 1 67 . GLU . 15191 1 68 . PHE . 15191 1 69 . LEU . 15191 1 70 . THR . 15191 1 71 . MET . 15191 1 72 . MET . 15191 1 73 . ALA . 15191 1 74 . ARG . 15191 1 75 . LYS . 15191 1 76 . MET . 15191 1 77 . LYS . 15191 1 78 . ASP . 15191 1 79 . THR . 15191 1 80 . ASP . 15191 1 81 . SER . 15191 1 82 . GLU . 15191 1 83 . GLU . 15191 1 84 . GLU . 15191 1 85 . ILE . 15191 1 86 . ARG . 15191 1 87 . GLU . 15191 1 88 . ALA . 15191 1 89 . PHE . 15191 1 90 . ARG . 15191 1 91 . VAL . 15191 1 92 . PHE . 15191 1 93 . ASP . 15191 1 94 . LYS . 15191 1 95 . ASP . 15191 1 96 . GLY . 15191 1 97 . ASN . 15191 1 98 . GLY . 15191 1 99 . TYR . 15191 1 100 . ILE . 15191 1 101 . SER . 15191 1 102 . ALA . 15191 1 103 . ALA . 15191 1 104 . GLU . 15191 1 105 . LEU . 15191 1 106 . ARG . 15191 1 107 . HIS . 15191 1 108 . VAL . 15191 1 109 . MET . 15191 1 110 . THR . 15191 1 111 . ASN . 15191 1 112 . LEU . 15191 1 113 . GLY . 15191 1 114 . GLU . 15191 1 115 . LYS . 15191 1 116 . LEU . 15191 1 117 . THR . 15191 1 118 . ASP . 15191 1 119 . GLU . 15191 1 120 . GLU . 15191 1 121 . VAL . 15191 1 122 . ASP . 15191 1 123 . GLU . 15191 1 124 . MET . 15191 1 125 . ILE . 15191 1 126 . ARG . 15191 1 127 . GLU . 15191 1 128 . ALA . 15191 1 129 . ASP . 15191 1 130 . ILE . 15191 1 131 . ASP . 15191 1 132 . GLY . 15191 1 133 . ASP . 15191 1 134 . GLY . 15191 1 135 . GLN . 15191 1 136 . VAL . 15191 1 137 . ASN . 15191 1 138 . TYR . 15191 1 139 . GLU . 15191 1 140 . GLU . 15191 1 141 . PHE . 15191 1 142 . VAL . 15191 1 143 . GLN . 15191 1 144 . MET . 15191 1 145 . MET . 15191 1 146 . THR . 15191 1 147 . ALA . 15191 1 148 . LYS . 15191 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 . ALA 1 1 15191 1 . ASP 2 2 15191 1 . GLN 3 3 15191 1 . LEU 4 4 15191 1 . THR 5 5 15191 1 . GLU 6 6 15191 1 . GLU 7 7 15191 1 . GLN 8 8 15191 1 . ILE 9 9 15191 1 . ALA 10 10 15191 1 . GLU 11 11 15191 1 . PHE 12 12 15191 1 . LYS 13 13 15191 1 . GLU 14 14 15191 1 . ALA 15 15 15191 1 . PHE 16 16 15191 1 . SER 17 17 15191 1 . LEU 18 18 15191 1 . PHE 19 19 15191 1 . ASP 20 20 15191 1 . LYS 21 21 15191 1 . ASP 22 22 15191 1 . GLY 23 23 15191 1 . ASP 24 24 15191 1 . GLY 25 25 15191 1 . THR 26 26 15191 1 . ILE 27 27 15191 1 . THR 28 28 15191 1 . THR 29 29 15191 1 . LYS 30 30 15191 1 . GLU 31 31 15191 1 . LEU 32 32 15191 1 . GLY 33 33 15191 1 . THR 34 34 15191 1 . VAL 35 35 15191 1 . MET 36 36 15191 1 . ARG 37 37 15191 1 . SER 38 38 15191 1 . LEU 39 39 15191 1 . GLY 40 40 15191 1 . GLN 41 41 15191 1 . ASN 42 42 15191 1 . PRO 43 43 15191 1 . THR 44 44 15191 1 . GLU 45 45 15191 1 . ALA 46 46 15191 1 . GLU 47 47 15191 1 . LEU 48 48 15191 1 . GLN 49 49 15191 1 . ASP 50 50 15191 1 . MET 51 51 15191 1 . ILE 52 52 15191 1 . ASN 53 53 15191 1 . GLU 54 54 15191 1 . VAL 55 55 15191 1 . ASP 56 56 15191 1 . ALA 57 57 15191 1 . ASP 58 58 15191 1 . GLY 59 59 15191 1 . ASN 60 60 15191 1 . GLY 61 61 15191 1 . THR 62 62 15191 1 . ILE 63 63 15191 1 . ASP 64 64 15191 1 . PHE 65 65 15191 1 . PRO 66 66 15191 1 . GLU 67 67 15191 1 . PHE 68 68 15191 1 . LEU 69 69 15191 1 . THR 70 70 15191 1 . MET 71 71 15191 1 . MET 72 72 15191 1 . ALA 73 73 15191 1 . ARG 74 74 15191 1 . LYS 75 75 15191 1 . MET 76 76 15191 1 . LYS 77 77 15191 1 . ASP 78 78 15191 1 . THR 79 79 15191 1 . ASP 80 80 15191 1 . SER 81 81 15191 1 . GLU 82 82 15191 1 . GLU 83 83 15191 1 . GLU 84 84 15191 1 . ILE 85 85 15191 1 . ARG 86 86 15191 1 . GLU 87 87 15191 1 . ALA 88 88 15191 1 . PHE 89 89 15191 1 . ARG 90 90 15191 1 . VAL 91 91 15191 1 . PHE 92 92 15191 1 . ASP 93 93 15191 1 . LYS 94 94 15191 1 . ASP 95 95 15191 1 . GLY 96 96 15191 1 . ASN 97 97 15191 1 . GLY 98 98 15191 1 . TYR 99 99 15191 1 . ILE 100 100 15191 1 . SER 101 101 15191 1 . ALA 102 102 15191 1 . ALA 103 103 15191 1 . GLU 104 104 15191 1 . LEU 105 105 15191 1 . ARG 106 106 15191 1 . HIS 107 107 15191 1 . VAL 108 108 15191 1 . MET 109 109 15191 1 . THR 110 110 15191 1 . ASN 111 111 15191 1 . LEU 112 112 15191 1 . GLY 113 113 15191 1 . GLU 114 114 15191 1 . LYS 115 115 15191 1 . LEU 116 116 15191 1 . THR 117 117 15191 1 . ASP 118 118 15191 1 . GLU 119 119 15191 1 . GLU 120 120 15191 1 . VAL 121 121 15191 1 . ASP 122 122 15191 1 . GLU 123 123 15191 1 . MET 124 124 15191 1 . ILE 125 125 15191 1 . ARG 126 126 15191 1 . GLU 127 127 15191 1 . ALA 128 128 15191 1 . ASP 129 129 15191 1 . ILE 130 130 15191 1 . ASP 131 131 15191 1 . GLY 132 132 15191 1 . ASP 133 133 15191 1 . GLY 134 134 15191 1 . GLN 135 135 15191 1 . VAL 136 136 15191 1 . ASN 137 137 15191 1 . TYR 138 138 15191 1 . GLU 139 139 15191 1 . GLU 140 140 15191 1 . PHE 141 141 15191 1 . VAL 142 142 15191 1 . GLN 143 143 15191 1 . MET 144 144 15191 1 . MET 145 145 15191 1 . THR 146 146 15191 1 . ALA 147 147 15191 1 . LYS 148 148 15191 1 stop_ save_ save_nNOSp _Entity.Sf_category entity _Entity.Sf_framecode nNOSp _Entity.Entry_ID 15191 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name nNOSp _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 ; KRRAIGFKKLAEAVKFSAKL MGQ ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'CaM binding domain of neuronal nitric oxide synthase' 15191 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 . LYS . 15191 2 2 . ARG . 15191 2 3 . ARG . 15191 2 4 . ALA . 15191 2 5 . ILE . 15191 2 6 . GLY . 15191 2 7 . PHE . 15191 2 8 . LYS . 15191 2 9 . LYS . 15191 2 10 . LEU . 15191 2 11 . ALA . 15191 2 12 . GLU . 15191 2 13 . ALA . 15191 2 14 . VAL . 15191 2 15 . LYS . 15191 2 16 . PHE . 15191 2 17 . SER . 15191 2 18 . ALA . 15191 2 19 . LYS . 15191 2 20 . LEU . 15191 2 21 . MET . 15191 2 22 . GLY . 15191 2 23 . GLN . 15191 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 . LYS 1 1 15191 2 . ARG 2 2 15191 2 . ARG 3 3 15191 2 . ALA 4 4 15191 2 . ILE 5 5 15191 2 . GLY 6 6 15191 2 . PHE 7 7 15191 2 . LYS 8 8 15191 2 . LYS 9 9 15191 2 . LEU 10 10 15191 2 . ALA 11 11 15191 2 . GLU 12 12 15191 2 . ALA 13 13 15191 2 . VAL 14 14 15191 2 . LYS 15 15 15191 2 . PHE 16 16 15191 2 . SER 17 17 15191 2 . ALA 18 18 15191 2 . LYS 19 19 15191 2 . LEU 20 20 15191 2 . MET 21 21 15191 2 . GLY 22 22 15191 2 . GLN 23 23 15191 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 15191 _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 $Calmodulin . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 15191 1 2 2 $nNOSp . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 15191 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 15191 _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 $Calmodulin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 15191 1 2 2 $nNOSp . 'chemical synthesis' . . . . . . . . . . . . . . . . 15191 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15191 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Uniform 15N labeled calmodulin, unlabeled nNOSp peptide for backbone relaxation experiments' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Calmodulin '[U-100% 15N]' . . 1 $Calmodulin . . 1.0 . . mM . . . . 15191 1 2 nNOSp 'natural abundance' . . 2 $nNOSp . . 1.2 . . mM . . . . 15191 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15191 1 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 15191 1 5 'calcium chloride' 'natural abundance' . . . . . . 6 . . mM . . . . 15191 1 6 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 15191 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15191 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Uniform 15N/13C;55% 2H labeled Calmodulin bound to nNOSp for methyl relaxation experiments' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Calmodulin '[U-100% 13C; U-100% 15N; 55% 2H]' . . 1 $Calmodulin . . 1.0 . . mM . . . . 15191 2 2 nNOSp 'natural abundance' . . 2 $nNOSp . . 1.2 . . mM . . . . 15191 2 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15191 2 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 15191 2 5 'calcium chloride' 'natural abundance' . . . . . . 6 . . mM . . . . 15191 2 6 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 15191 2 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 15191 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20mM imidazole, pH 6.5, 100mM KCl, 6mM CaCl2, 3 mM Na_azide' 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' 112 . mM 15191 1 pH 6.5 . pH 15191 1 pressure 1 . atm 15191 1 temperature 308 . K 15191 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15191 _Software.ID 1 _Software.Name FELIX _Software.Version 'In house modified' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hare software' . . 15191 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 15191 1 processing 15191 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15191 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15191 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15191 _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 Varian INOVA . 600 . . . 15191 1 2 spectrometer_1 Varian INOVA . 500 . . . 15191 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 15191 _Experiment_list.ID 1 _Experiment_list.Details ; Backbone amide relaxation experiments T1, T2, NOE recorded as relaxation delays in 1H-15N HSQC spectra. Methyl relaxation IzCzDz, IzCzDy and IzCz recorded as relaxation delays in 13C-1H HSQC spectra. ; 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 . . . . . . . . . . . . . . . . . . . . . 15191 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15191 1 stop_ save_ ###################### # Order parameters # ###################### save_Backbone_order_parameters _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode Backbone_order_parameters _Order_parameter_list.Entry_ID 15191 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; NMR derived backbone N-H bond vector model-free squared generalized order parameters for Calmodulin in complex with nNOSp determined at 500 and 600 MHz (1H) ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '2D 1H-15N HSQC' . . . 15191 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $Felix . . 15191 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 3 3 GLN N N 15 0.631 0.02 5.00E-14 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 15191 1 2 . 1 1 4 4 LEU N N 15 0.674 0.03 4.33E-10 1.49E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 3 . 1 1 5 5 THR N N 15 0.835 0.015 8.81E-11 2.71E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 4 . 1 1 6 6 GLU N N 15 0.882 0.006 1.00E-09 3.44E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 5 . 1 1 7 7 GLU N N 15 0.91 0.005 1.00E-09 2.98E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 6 . 1 1 8 8 GLN N N 15 0.905 0.006 1.00E-09 6.13E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 7 . 1 1 9 9 ILE N N 15 0.92 0.012 9.01E-11 5.57E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 8 . 1 1 10 10 ALA N N 15 0.957 0.004 5.34E-10 1.83E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 9 . 1 1 11 11 GLU N N 15 0.939 0.004 8.47E-10 5.25E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 10 . 1 1 12 12 PHE N N 15 0.953 0.004 6.87E-10 2.79E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 11 . 1 1 13 13 LYS N N 15 0.962 0.004 9.06E-10 4.86E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 12 . 1 1 14 14 GLU N N 15 0.948 0.005 1.00E-09 6.55E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 13 . 1 1 15 15 ALA N N 15 0.934 0.008 7.44E-11 5.09E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 14 . 1 1 16 16 PHE N N 15 0.976 0.014 1.39E-10 1.71E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 15 . 1 1 17 17 SER N N 15 0.991 0.014 1.68E-10 1.71E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 16 . 1 1 18 18 LEU N N 15 0.972 0.005 1.00E-09 6.35E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 17 . 1 1 19 19 PHE N N 15 0.948 0.014 7.44E-11 2.45E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 18 . 1 1 20 20 ASP N N 15 0.896 0.018 3.92E-11 1.34E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 19 . 1 1 21 21 LYS N N 15 0.863 0.015 4.31E-11 1.57E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 20 . 1 1 22 22 ASP N N 15 0.962 0.016 2.35E-11 2.39E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 21 . 1 1 23 23 GLY N N 15 0.957 0.018 1.00E-09 6.19E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 22 . 1 1 24 24 ASP N N 15 0.962 0.018 3.33E-11 6.03E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 23 . 1 1 25 25 GLY N N 15 0.972 0.012 5.58E-10 2.14E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 24 . 1 1 26 26 THR N N 15 0.976 0.016 2.13E-10 2.26E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 25 . 1 1 27 27 ILE N N 15 0.924 0.03 5.00E-14 4.49E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 26 . 1 1 28 28 THR N N 15 0.967 0.023 1.00E-09 5.49E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 27 . 1 1 29 29 THR N N 15 0.939 0.026 2.74E-11 1.04E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 28 . 1 1 30 30 LYS N N 15 0.981 0.017 5.00E-14 5.37E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 29 . 1 1 31 31 GLU N N 15 0.943 0.019 4.11E-11 9.02E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 30 . 1 1 32 32 LEU N N 15 0.986 0.012 3.07E-10 1.73E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 31 . 1 1 33 33 GLY N N 15 0.976 0.02 5.00E-14 5.30E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 32 . 1 1 34 34 THR N N 15 0.948 0.017 2.16E-11 6.18E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 33 . 1 1 35 35 VAL N N 15 0.929 0.017 3.53E-11 5.99E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 34 . 1 1 36 36 MET N N 15 0.962 0.014 3.33E-11 2.90E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 35 . 1 1 38 38 SER N N 15 0.939 0.016 4.31E-11 4.89E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 36 . 1 1 39 39 LEU N N 15 0.939 0.016 2.55E-11 5.19E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 37 . 1 1 40 40 GLY N N 15 0.943 0.01 1.00E-09 5.98E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 38 . 1 1 42 42 ASN N N 15 0.83 0.024 5.48E-11 4.77E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 39 . 1 1 44 44 THR N N 15 0.91 0.025 5.29E-11 4.72E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 40 . 1 1 45 45 GLU N N 15 0.957 0.009 1.00E-09 5.06E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 41 . 1 1 47 47 GLU N N 15 0.934 0.013 4.51E-11 1.53E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 42 . 1 1 48 48 LEU N N 15 0.948 0.011 8.42E-11 6.00E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 43 . 1 1 50 50 ASP N N 15 0.929 0.005 1.00E-09 5.37E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 44 . 1 1 51 51 MET N N 15 0.957 0.01 5.68E-11 3.79E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 45 . 1 1 52 52 ILE N N 15 0.943 0.008 5.88E-11 5.61E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 46 . 1 1 54 54 GLU N N 15 0.92 0.008 5.29E-11 2.04E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 47 . 1 1 55 55 VAL N N 15 0.957 0.03 3.97E-10 3.43E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 48 . 1 1 56 56 ASP N N 15 0.934 0.011 6.66E-11 5.54E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 49 . 1 1 57 57 ALA N N 15 0.4 0 1.00E-09 8.19E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 50 . 1 1 58 58 ASP N N 15 0.939 0.019 5.48E-11 8.68E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 51 . 1 1 59 59 GLY N N 15 0.882 0.024 2.16E-11 1.96E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 52 . 1 1 60 60 ASN N N 15 0.943 0.022 3.14E-11 1.77E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 53 . 1 1 61 61 GLY N N 15 0.943 0.026 1.08E-10 2.90E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 54 . 1 1 62 62 THR N N 15 0.986 0.016 5.00E-14 5.19E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 55 . 1 1 63 63 ILE N N 15 0.953 0.024 3.92E-11 4.79E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 56 . 1 1 64 64 ASP N N 15 0.953 0.026 9.83E-12 4.81E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 57 . 1 1 65 65 PHE N N 15 0.943 0.024 1.23E-10 3.45E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 58 . 1 1 67 67 GLU N N 15 0.957 0.015 1.00E-09 6.74E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 59 . 1 1 68 68 PHE N N 15 0.962 0.02 3.53E-11 6.46E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 60 . 1 1 69 69 LEU N N 15 0.967 0.011 1.60E-10 1.49E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 61 . 1 1 70 70 THR N N 15 0.957 0.015 1.77E-11 1.35E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 62 . 1 1 71 71 MET N N 15 0.986 0.018 1.00E-09 4.18E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 63 . 1 1 74 74 ARG N N 15 0.901 0.01 1.47E-10 1.24E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 64 . 1 1 75 75 LYS N N 15 0.849 0.053 9.10E-10 4.11E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 65 . 1 1 76 76 MET N N 15 0.83 0.057 5.99E-10 2.50E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 66 . 1 1 79 79 THR N N 15 0.745 0.013 1.00E-09 2.00E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 67 . 1 1 80 80 ASP N N 15 0.764 0.012 1.00E-09 3.25E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 68 . 1 1 81 81 SER N N 15 0.854 0.011 1.00E-09 2.58E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 69 . 1 1 82 82 GLU N N 15 0.948 0.013 1.35E-10 7.98E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 70 . 1 1 83 83 GLU N N 15 0.915 0.007 9.84E-10 4.96E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 71 . 1 1 84 84 GLU N N 15 0.92 0.006 1.00E-09 2.02E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 72 . 1 1 85 85 ILE N N 15 0.943 0.006 9.80E-10 5.38E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 73 . 1 1 86 86 ARG N N 15 0.939 0.005 8.94E-10 3.55E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 74 . 1 1 87 87 GLU N N 15 0.962 0.011 3.92E-11 1.01E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 75 . 1 1 88 88 ALA N N 15 0.962 0.005 1.00E-09 5.10E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 76 . 1 1 89 89 PHE N N 15 0.981 0.009 2.47E-10 1.66E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 77 . 1 1 91 91 VAL N N 15 0.948 0.01 4.31E-11 6.50E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 78 . 1 1 92 92 PHE N N 15 0.943 0.014 4.70E-11 1.20E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 79 . 1 1 93 93 ASP N N 15 0.924 0.018 3.92E-11 7.94E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 80 . 1 1 94 94 LYS N N 15 0.882 0.015 1.57E-11 1.15E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 81 . 1 1 95 95 ASP N N 15 0.967 0.013 6.85E-11 6.62E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 82 . 1 1 96 96 GLY N N 15 0.957 0.019 9.83E-12 5.26E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 83 . 1 1 97 97 ASN N N 15 0.953 0.019 1.57E-11 4.77E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 84 . 1 1 98 98 GLY N N 15 0.953 0.03 2.16E-11 4.50E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 85 . 1 1 99 99 TYR N N 15 0.976 0.017 1.00E-09 6.88E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 86 . 1 1 100 100 ILE N N 15 0.896 0.026 2.55E-11 4.66E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 87 . 1 1 101 101 SER N N 15 0.962 0.038 1.77E-11 6.88E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 88 . 1 1 102 102 ALA N N 15 0.934 0.019 2.16E-11 6.04E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 89 . 1 1 103 103 ALA N N 15 0.972 0.012 3.53E-11 6.90E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 90 . 1 1 104 104 GLU N N 15 0.934 0.018 1.96E-11 6.43E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 91 . 1 1 105 105 LEU N N 15 0.972 0.01 1.16E-10 1.30E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 92 . 1 1 106 106 ARG N N 15 0.962 0.011 5.48E-11 2.13E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 93 . 1 1 107 107 HIS N N 15 0.967 0.011 7.44E-11 2.18E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 94 . 1 1 108 108 VAL N N 15 0.943 0.011 3.92E-11 1.44E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 95 . 1 1 109 109 MET N N 15 0.962 0.015 5.00E-14 3.04E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 96 . 1 1 110 110 THR N N 15 0.92 0.022 2.01E-12 8.91E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 97 . 1 1 111 111 ASN N N 15 0.967 0.016 5.00E-14 4.26E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 98 . 1 1 112 112 LEU N N 15 0.91 0.014 2.16E-11 2.30E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 99 . 1 1 113 113 GLY N N 15 0.91 0.018 5.29E-11 8.73E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 100 . 1 1 114 114 GLU N N 15 0.915 0.006 1.00E-09 5.71E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 101 . 1 1 115 115 LYS N N 15 0.693 0.012 7.44E-11 8.55E-12 . . . . . . . . . . . . . . . . . . . . . 15191 1 102 . 1 1 116 116 LEU N N 15 0.674 0.015 7.83E-11 1.67E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 103 . 1 1 117 117 THR N N 15 0.872 0.011 1.00E-09 5.39E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 104 . 1 1 118 118 ASP N N 15 0.915 0.029 5.48E-11 5.95E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 105 . 1 1 119 119 GLU N N 15 0.929 0.009 6.27E-11 6.05E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 106 . 1 1 120 120 GLU N N 15 0.924 0.013 4.31E-11 2.14E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 107 . 1 1 122 122 ASP N N 15 0.953 0.005 1.00E-09 4.04E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 108 . 1 1 123 123 GLU N N 15 0.948 0.007 8.03E-11 2.69E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 109 . 1 1 124 124 MET N N 15 0.948 0.008 1.25E-10 8.82E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 110 . 1 1 125 125 ILE N N 15 0.981 0.013 4.74E-10 3.05E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 111 . 1 1 126 126 ARG N N 15 0.986 0.006 1.00E-09 5.17E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 112 . 1 1 127 127 GLU N N 15 0.939 0.007 8.81E-11 3.48E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 113 . 1 1 128 128 ALA N N 15 0.934 0.014 4.70E-11 1.81E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 114 . 1 1 129 129 ASP N N 15 0.948 0.008 1.00E-09 6.79E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 115 . 1 1 131 131 ASP N N 15 0.92 0.016 4.90E-11 6.17E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 116 . 1 1 132 132 GLY N N 15 0.877 0.02 1.37E-11 1.32E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 117 . 1 1 133 133 ASP N N 15 0.92 0.02 5.00E-14 1.34E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 118 . 1 1 134 134 GLY N N 15 0.943 0.019 6.07E-11 5.03E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 119 . 1 1 135 135 GLN N N 15 0.957 0.01 4.31E-11 4.63E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 120 . 1 1 136 136 VAL N N 15 0.924 0.02 2.94E-11 1.45E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 121 . 1 1 137 137 ASN N N 15 0.953 0.025 3.96E-12 1.49E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 122 . 1 1 138 138 TYR N N 15 0.939 0.015 6.85E-11 1.94E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 123 . 1 1 139 139 GLU N N 15 0.939 0.009 1.18E-11 2.11E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 124 . 1 1 140 140 GLU N N 15 0.972 0.009 1.00E-09 5.92E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 125 . 1 1 141 141 PHE N N 15 0.957 0.008 1.00E-09 4.55E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 126 . 1 1 142 142 VAL N N 15 0.967 0.009 7.25E-11 2.37E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 127 . 1 1 144 144 MET N N 15 0.953 0.011 2.55E-11 7.99E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 128 . 1 1 145 145 MET N N 15 0.953 0.011 1.08E-10 1.57E-10 . . . . . . . . . . . . . . . . . . . . . 15191 1 129 . 1 1 146 146 THR N N 15 0.858 0.017 3.33E-11 1.61E-11 . . . . . . . . . . . . . . . . . . . . . 15191 1 130 . 1 1 147 147 ALA N N 15 0.74 0.005 1.00E-09 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 15191 1 131 . 1 1 148 148 LYS N N 15 0.594 0.005 1.12E-10 4.03E-12 . . . . . . . . . . . . . . . . . . . . . 15191 1 stop_ save_ save_methyl_order_parameters _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode methyl_order_parameters _Order_parameter_list.Entry_ID 15191 _Order_parameter_list.ID 2 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details ; NMR derived side-chain methyl model-free squared generalized order parameters for the symmetry axis of methyl groups of Calmodulin in complex with nNOSp determined with relaxation data obtained at 500 and 600 MHz (1H). ; _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 2 '2D 1H-13C HSQC' . . . 15191 2 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $Felix . . 15191 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 4 4 LEU CD1 C 13 0.362 0.003 4.84E-11 7.07E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 2 . 1 1 4 4 LEU CD2 C 13 0.744 0.017 1.95E-11 3.06E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 3 . 1 1 9 9 ILE CD1 C 13 0.419 0.003 1.95E-11 1.43E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 4 . 1 1 9 9 ILE CG2 C 13 0.715 0.01 2.52E-11 2.30E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 5 . 1 1 10 10 ALA CB C 13 0.822 0.013 3.40E-11 2.52E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 6 . 1 1 18 18 LEU CD1 C 13 0.221 0.002 3.52E-11 3.22E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 7 . 1 1 18 18 LEU CD2 C 13 0.27 0 3.65E-11 2.15E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 8 . 1 1 26 26 THR CG2 C 13 0.553 0.003 9.30E-11 6.70E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 9 . 1 1 27 27 ILE CD1 C 13 0.8 0.034 3.71E-11 1.09E-11 . . . . . . . . . . . . . . . . . . . . . 15191 2 10 . 1 1 27 27 ILE CG2 C 13 0.8 0.026 3.33E-11 5.96E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 11 . 1 1 29 29 THR CG2 C 13 0.355 0.005 6.72E-11 4.34E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 12 . 1 1 32 32 LEU CD1 C 13 0.433 0.007 3.40E-11 6.30E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 13 . 1 1 34 34 THR CG2 C 13 0.581 0.007 5.15E-11 3.82E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 14 . 1 1 35 35 VAL CG1 C 13 0.758 0.02 5.22E-11 7.81E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 15 . 1 1 36 36 MET CE C 13 0.249 0.004 1.33E-11 6.17E-13 . . . . . . . . . . . . . . . . . . . . . 15191 2 16 . 1 1 39 39 LEU CD2 C 13 0.779 0.034 3.21E-11 9.23E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 17 . 1 1 48 48 LEU CD1 C 13 0.602 0.027 6.53E-11 3.02E-11 . . . . . . . . . . . . . . . . . . . . . 15191 2 18 . 1 1 48 48 LEU CD2 C 13 0.631 0.015 4.34E-11 8.02E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 19 . 1 1 51 51 MET CE C 13 0.285 0.002 1.01E-11 6.08E-13 . . . . . . . . . . . . . . . . . . . . . 15191 2 20 . 1 1 52 52 ILE CD1 C 13 0.242 0.005 1.95E-11 1.32E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 21 . 1 1 52 52 ILE CG2 C 13 0.645 0.009 4.34E-11 3.87E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 22 . 1 1 55 55 VAL CG1 C 13 0.489 0.002 5.34E-11 3.61E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 23 . 1 1 55 55 VAL CG2 C 13 0.419 0.005 4.65E-11 5.61E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 24 . 1 1 57 57 ALA CB C 13 0.051 0.005 2.83E-11 9.68E-13 . . . . . . . . . . . . . . . . . . . . . 15191 2 25 . 1 1 62 62 THR CG2 C 13 0.871 0.009 8.98E-11 1.43E-11 . . . . . . . . . . . . . . . . . . . . . 15191 2 26 . 1 1 63 63 ILE CD1 C 13 0.652 0.015 2.02E-11 3.84E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 27 . 1 1 63 63 ILE CG2 C 13 0.744 0.018 2.83E-11 4.65E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 28 . 1 1 69 69 LEU CD1 C 13 0.376 0.009 3.84E-11 9.28E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 29 . 1 1 70 70 THR CG2 C 13 0.532 0.006 4.90E-11 3.14E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 30 . 1 1 71 71 MET CE C 13 0.193 0 1.52E-11 5.51E-13 . . . . . . . . . . . . . . . . . . . . . 15191 2 31 . 1 1 72 72 MET CE C 13 0.348 0.003 1.20E-11 1.11E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 32 . 1 1 73 73 ALA CB C 13 0.772 0.016 3.46E-11 3.82E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 33 . 1 1 76 76 MET CE C 13 0.178 0 1.33E-11 4.54E-13 . . . . . . . . . . . . . . . . . . . . . 15191 2 34 . 1 1 79 79 THR CG2 C 13 0.32 0 5.97E-11 2.04E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 35 . 1 1 85 85 ILE CD1 C 13 0.433 0.005 2.58E-11 2.40E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 36 . 1 1 85 85 ILE CG2 C 13 0.723 0.014 2.14E-11 3.65E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 37 . 1 1 88 88 ALA CB C 13 0.885 0.026 6.10E-11 1.17E-11 . . . . . . . . . . . . . . . . . . . . . 15191 2 38 . 1 1 91 91 VAL CG1 C 13 0.793 0.019 6.47E-11 1.22E-11 . . . . . . . . . . . . . . . . . . . . . 15191 2 39 . 1 1 100 100 ILE CG2 C 13 0.708 0.024 3.77E-11 8.95E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 40 . 1 1 100 100 ILE CG2 C 13 0.793 0.027 3.21E-11 5.51E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 41 . 1 1 102 102 ALA CB C 13 0.906 0.02 3.46E-11 3.31E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 42 . 1 1 105 105 LEU CD1 C 13 0.285 0.004 4.84E-11 3.84E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 43 . 1 1 105 105 LEU CD2 C 13 0.256 0.002 4.15E-11 3.67E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 44 . 1 1 108 108 VAL CG1 C 13 0.595 0.008 5.15E-11 5.10E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 45 . 1 1 108 108 VAL CG2 C 13 0.56 0.007 3.15E-11 2.88E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 46 . 1 1 109 109 MET CE C 13 0.334 0 1.70E-11 8.18E-13 . . . . . . . . . . . . . . . . . . . . . 15191 2 47 . 1 1 110 110 THR CG2 C 13 0.624 0.007 4.53E-11 2.83E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 48 . 1 1 112 112 LEU CD2 C 13 0.482 0.009 4.40E-11 6.55E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 49 . 1 1 116 116 LEU CD1 C 13 0.235 0.009 6.35E-11 8.09E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 50 . 1 1 116 116 LEU CD2 C 13 0.263 0.004 4.40E-11 3.43E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 51 . 1 1 121 121 VAL CG2 C 13 0.511 0.005 4.72E-11 3.30E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 52 . 1 1 124 124 MET CE C 13 0.383 0.005 1.39E-11 7.40E-13 . . . . . . . . . . . . . . . . . . . . . 15191 2 53 . 1 1 125 125 ILE CD1 C 13 0.306 0.002 2.71E-11 1.68E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 54 . 1 1 128 128 ALA CB C 13 0.963 0.022 3.84E-11 3.85E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 55 . 1 1 130 130 ILE CD1 C 13 0.306 0 2.77E-11 1.39E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 56 . 1 1 130 130 ILE CG2 C 13 0.518 0.004 3.77E-11 1.75E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 57 . 1 1 136 136 VAL CG2 C 13 0.814 0.025 3.46E-11 5.37E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 58 . 1 1 142 142 VAL CG1 C 13 0.574 0.005 6.22E-11 4.16E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 59 . 1 1 142 142 VAL CG2 C 13 0.574 0.007 2.27E-11 2.40E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 60 . 1 1 144 144 MET CE C 13 0.68 0.009 7.63E-12 1.40E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 61 . 1 1 145 145 MET CE C 13 0.454 0.004 1.58E-11 1.04E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 62 . 1 1 146 146 THR CG2 C 13 0.56 0.005 4.65E-11 2.64E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 63 . 1 1 147 147 ALA CB C 13 0.433 0.002 3.96E-11 1.55E-12 . . . . . . . . . . . . . . . . . . . . . 15191 2 stop_ save_