data_25511 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25511 _Entry.Title ; Structure and dynamics of the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-03 _Entry.Accession_date 2015-03-03 _Entry.Last_release_date 2016-06-30 _Entry.Original_release_date 2016-06-30 _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 . _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 Sandra 'Pineda Sanabria' . E . . 25511 2 Ian Robertson . M. . . 25511 3 Brian Sykes . D. . . 25511 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25511 heteronucl_T1_relaxation 2 25511 heteronucl_T2_relaxation 2 25511 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 91 25511 '1H chemical shifts' 91 25511 'T1 relaxation values' 176 25511 'T2 relaxation values' 168 25511 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-06-30 . original BMRB . 25511 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25034 'cChimera Ca2+ bound' 25511 BMRB 25035 'cChimeraX Ca2+ bound' 25511 BMRB 25495 'cNTnC-cTnIA162H, chemical shifts' 25511 PDB 2MZP 'cNTnC-cTnIA162H structure' 25511 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25511 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25996354 _Citation.Full_citation . _Citation.Title ; Structure and Dynamics of the Acidosis-Resistant A162H Mutant of the Switch Region of Troponin I Bound to the Regulatory Domain of Troponin C ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 23 _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 3583 _Citation.Page_last 3593 _Citation.Year 2015 _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 Sandra 'Pineda Sanabria' . E . . 25511 1 2 Ian Robertson . M. . . 25511 1 3 Brian Sykes . D. . . 25511 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25511 _Assembly.ID 1 _Assembly.Name 'cChimeraX-A162H, Ca2+ bound' _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 . _Assembly.Enzyme_commission_number . _Assembly.Details ; The structure corresponds to the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C. The relaxation data was obtained using cChimeraA162H, a chimera protein that contains the acidosis-resistant a162H mutant of the switch region of troponin I attached to the regulatory domain of troponin C through a flexible linker. See Pineda-Sanabria et al (2014) ACS Chem. Biol. 9, 2121-2130 for reference on the wildtype cChimera protein. ; _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 cChimeraX-A162H 1 $cChimeraX-A162H A . yes native no no . . . 25511 1 2 'CALCIUM ION' 2 $entity_CA B . no native no no . . . 25511 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cChimeraX-A162H _Entity.Sf_category entity _Entity.Sf_framecode cChimeraX-A162H _Entity.Entry_ID 25511 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cChimeraX-A162H _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 ; MHHHHHHGGLVPRGSMDDIY KAAVEQLTEEQKNEFKAAFD IFVLGAEDGSISTKELGKVM RMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVRCM KDDSENLYFQGRRVRISADA MMQALLGARHKESLDLRAHL K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues -15 to -7 correspond to the His tag. Residues -6 to -1 correspond to the thrombin cleavage site. Residues 1 to 89 correspond to residues 1 to 89 of cNTnC. Residues 90 to 96 correspond to the thrombin cleavage site. Residues 144 to 173 correspond to 144 to 173 of cTnI. ; _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 141 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'N-domain of human cardiac troponin C (cNTnC) attached to human cardiac troponin I (cTnI) residues 44-173.' _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 'Cardiac muscle contraction' 25511 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 -15 MET . 25511 1 2 -14 HIS . 25511 1 3 -13 HIS . 25511 1 4 -12 HIS . 25511 1 5 -11 HIS . 25511 1 6 -10 HIS . 25511 1 7 -9 HIS . 25511 1 8 -8 GLY . 25511 1 9 -7 GLY . 25511 1 10 -6 LEU . 25511 1 11 -5 VAL . 25511 1 12 -4 PRO . 25511 1 13 -3 ARG . 25511 1 14 -2 GLY . 25511 1 15 -1 SER . 25511 1 16 1 MET . 25511 1 17 2 ASP . 25511 1 18 3 ASP . 25511 1 19 4 ILE . 25511 1 20 5 TYR . 25511 1 21 6 LYS . 25511 1 22 7 ALA . 25511 1 23 8 ALA . 25511 1 24 9 VAL . 25511 1 25 10 GLU . 25511 1 26 11 GLN . 25511 1 27 12 LEU . 25511 1 28 13 THR . 25511 1 29 14 GLU . 25511 1 30 15 GLU . 25511 1 31 16 GLN . 25511 1 32 17 LYS . 25511 1 33 18 ASN . 25511 1 34 19 GLU . 25511 1 35 20 PHE . 25511 1 36 21 LYS . 25511 1 37 22 ALA . 25511 1 38 23 ALA . 25511 1 39 24 PHE . 25511 1 40 25 ASP . 25511 1 41 26 ILE . 25511 1 42 27 PHE . 25511 1 43 28 VAL . 25511 1 44 29 LEU . 25511 1 45 30 GLY . 25511 1 46 31 ALA . 25511 1 47 32 GLU . 25511 1 48 33 ASP . 25511 1 49 34 GLY . 25511 1 50 35 SER . 25511 1 51 36 ILE . 25511 1 52 37 SER . 25511 1 53 38 THR . 25511 1 54 39 LYS . 25511 1 55 40 GLU . 25511 1 56 41 LEU . 25511 1 57 42 GLY . 25511 1 58 43 LYS . 25511 1 59 44 VAL . 25511 1 60 45 MET . 25511 1 61 46 ARG . 25511 1 62 47 MET . 25511 1 63 48 LEU . 25511 1 64 49 GLY . 25511 1 65 50 GLN . 25511 1 66 51 ASN . 25511 1 67 52 PRO . 25511 1 68 53 THR . 25511 1 69 54 PRO . 25511 1 70 55 GLU . 25511 1 71 56 GLU . 25511 1 72 57 LEU . 25511 1 73 58 GLN . 25511 1 74 59 GLU . 25511 1 75 60 MET . 25511 1 76 61 ILE . 25511 1 77 62 ASP . 25511 1 78 63 GLU . 25511 1 79 64 VAL . 25511 1 80 65 ASP . 25511 1 81 66 GLU . 25511 1 82 67 ASP . 25511 1 83 68 GLY . 25511 1 84 69 SER . 25511 1 85 70 GLY . 25511 1 86 71 THR . 25511 1 87 72 VAL . 25511 1 88 73 ASP . 25511 1 89 74 PHE . 25511 1 90 75 ASP . 25511 1 91 76 GLU . 25511 1 92 77 PHE . 25511 1 93 78 LEU . 25511 1 94 79 VAL . 25511 1 95 80 MET . 25511 1 96 81 MET . 25511 1 97 82 VAL . 25511 1 98 83 ARG . 25511 1 99 84 CYS . 25511 1 100 85 MET . 25511 1 101 86 LYS . 25511 1 102 87 ASP . 25511 1 103 88 ASP . 25511 1 104 89 SER . 25511 1 105 90 GLU . 25511 1 106 91 ASN . 25511 1 107 92 LEU . 25511 1 108 93 TYR . 25511 1 109 94 PHE . 25511 1 110 95 GLN . 25511 1 111 96 GLY . 25511 1 112 144 ARG . 25511 1 113 145 ARG . 25511 1 114 146 VAL . 25511 1 115 147 ARG . 25511 1 116 148 ILE . 25511 1 117 149 SER . 25511 1 118 150 ALA . 25511 1 119 151 ASP . 25511 1 120 152 ALA . 25511 1 121 153 MET . 25511 1 122 154 MET . 25511 1 123 155 GLN . 25511 1 124 156 ALA . 25511 1 125 157 LEU . 25511 1 126 158 LEU . 25511 1 127 159 GLY . 25511 1 128 160 ALA . 25511 1 129 161 ARG . 25511 1 130 162 HIS . 25511 1 131 163 LYS . 25511 1 132 164 GLU . 25511 1 133 165 SER . 25511 1 134 166 LEU . 25511 1 135 167 ASP . 25511 1 136 168 LEU . 25511 1 137 169 ARG . 25511 1 138 170 ALA . 25511 1 139 171 HIS . 25511 1 140 172 LEU . 25511 1 141 173 LYS . 25511 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 . MET 1 1 25511 1 . HIS 2 2 25511 1 . HIS 3 3 25511 1 . HIS 4 4 25511 1 . HIS 5 5 25511 1 . HIS 6 6 25511 1 . HIS 7 7 25511 1 . GLY 8 8 25511 1 . GLY 9 9 25511 1 . LEU 10 10 25511 1 . VAL 11 11 25511 1 . PRO 12 12 25511 1 . ARG 13 13 25511 1 . GLY 14 14 25511 1 . SER 15 15 25511 1 . MET 16 16 25511 1 . ASP 17 17 25511 1 . ASP 18 18 25511 1 . ILE 19 19 25511 1 . TYR 20 20 25511 1 . LYS 21 21 25511 1 . ALA 22 22 25511 1 . ALA 23 23 25511 1 . VAL 24 24 25511 1 . GLU 25 25 25511 1 . GLN 26 26 25511 1 . LEU 27 27 25511 1 . THR 28 28 25511 1 . GLU 29 29 25511 1 . GLU 30 30 25511 1 . GLN 31 31 25511 1 . LYS 32 32 25511 1 . ASN 33 33 25511 1 . GLU 34 34 25511 1 . PHE 35 35 25511 1 . LYS 36 36 25511 1 . ALA 37 37 25511 1 . ALA 38 38 25511 1 . PHE 39 39 25511 1 . ASP 40 40 25511 1 . ILE 41 41 25511 1 . PHE 42 42 25511 1 . VAL 43 43 25511 1 . LEU 44 44 25511 1 . GLY 45 45 25511 1 . ALA 46 46 25511 1 . GLU 47 47 25511 1 . ASP 48 48 25511 1 . GLY 49 49 25511 1 . SER 50 50 25511 1 . ILE 51 51 25511 1 . SER 52 52 25511 1 . THR 53 53 25511 1 . LYS 54 54 25511 1 . GLU 55 55 25511 1 . LEU 56 56 25511 1 . GLY 57 57 25511 1 . LYS 58 58 25511 1 . VAL 59 59 25511 1 . MET 60 60 25511 1 . ARG 61 61 25511 1 . MET 62 62 25511 1 . LEU 63 63 25511 1 . GLY 64 64 25511 1 . GLN 65 65 25511 1 . ASN 66 66 25511 1 . PRO 67 67 25511 1 . THR 68 68 25511 1 . PRO 69 69 25511 1 . GLU 70 70 25511 1 . GLU 71 71 25511 1 . LEU 72 72 25511 1 . GLN 73 73 25511 1 . GLU 74 74 25511 1 . MET 75 75 25511 1 . ILE 76 76 25511 1 . ASP 77 77 25511 1 . GLU 78 78 25511 1 . VAL 79 79 25511 1 . ASP 80 80 25511 1 . GLU 81 81 25511 1 . ASP 82 82 25511 1 . GLY 83 83 25511 1 . SER 84 84 25511 1 . GLY 85 85 25511 1 . THR 86 86 25511 1 . VAL 87 87 25511 1 . ASP 88 88 25511 1 . PHE 89 89 25511 1 . ASP 90 90 25511 1 . GLU 91 91 25511 1 . PHE 92 92 25511 1 . LEU 93 93 25511 1 . VAL 94 94 25511 1 . MET 95 95 25511 1 . MET 96 96 25511 1 . VAL 97 97 25511 1 . ARG 98 98 25511 1 . CYS 99 99 25511 1 . MET 100 100 25511 1 . LYS 101 101 25511 1 . ASP 102 102 25511 1 . ASP 103 103 25511 1 . SER 104 104 25511 1 . GLU 105 105 25511 1 . ASN 106 106 25511 1 . LEU 107 107 25511 1 . TYR 108 108 25511 1 . PHE 109 109 25511 1 . GLN 110 110 25511 1 . GLY 111 111 25511 1 . ARG 112 112 25511 1 . ARG 113 113 25511 1 . VAL 114 114 25511 1 . ARG 115 115 25511 1 . ILE 116 116 25511 1 . SER 117 117 25511 1 . ALA 118 118 25511 1 . ASP 119 119 25511 1 . ALA 120 120 25511 1 . MET 121 121 25511 1 . MET 122 122 25511 1 . GLN 123 123 25511 1 . ALA 124 124 25511 1 . LEU 125 125 25511 1 . LEU 126 126 25511 1 . GLY 127 127 25511 1 . ALA 128 128 25511 1 . ARG 129 129 25511 1 . HIS 130 130 25511 1 . LYS 131 131 25511 1 . GLU 132 132 25511 1 . SER 133 133 25511 1 . LEU 134 134 25511 1 . ASP 135 135 25511 1 . LEU 136 136 25511 1 . ARG 137 137 25511 1 . ALA 138 138 25511 1 . HIS 139 139 25511 1 . LEU 140 140 25511 1 . LYS 141 141 25511 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25511 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 25511 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 25511 2 CA 'Three letter code' 25511 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 1 CA $chem_comp_CA 25511 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 25511 _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 $cChimeraX-A162H . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25511 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 25511 _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 $cChimeraX-A162H . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet3a . . . 25511 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 25511 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 25511 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25511 CA [Ca++] SMILES CACTVS 3.341 25511 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25511 CA [Ca+2] SMILES ACDLabs 10.04 25511 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25511 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25511 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 25511 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25511 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25511 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25511 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 cChimeraX-A162H '[U-100% 15N]' . . 1 $cChimeraX-A162H . . . 0.5 0.8 mM 0.1 . . . 25511 1 2 Ca2+ 'natural abundance' . . 2 $entity_CA . . 2 . . mM . . . . 25511 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 25511 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25511 1 5 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 25511 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25511 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 25511 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 25511 1 pH 7.4 . pH 25511 1 pressure 1 . atm 25511 1 temperature 303 . K 25511 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25511 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 25511 2 pH 6.4 . pH 25511 2 pressure 1 . atm 25511 2 temperature 303 . K 25511 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25511 _Software.ID 1 _Software.Name NMRView _Software.Version 8.2.33 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25511 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25511 1 'data analysis' 25511 1 'peak picking' 25511 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25511 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25511 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25511 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25511 _Software.ID 3 _Software.Name NMRPipe _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' . . 25511 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25511 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25511 _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' . . 25511 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25511 4 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 25511 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25511 _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 . . . 25511 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 25511 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 25511 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25511 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 25511 _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' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25511 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25511 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25511 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 25511 _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' . . . 25511 1 2 '2D 1H-15N HSQC' . . . 25511 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 10 10 LEU N N 15 121.6713 0.0142 . 1 . . . . -6 LEU N . 25511 1 2 . 1 1 10 10 LEU H H 1 8.0834 0.0146 . 1 . . . . -6 LEU HN . 25511 1 3 . 1 1 13 13 ARG N N 15 122.1220 0.0000 . 1 . . . . -3 ARG N . 25511 1 4 . 1 1 13 13 ARG H H 1 8.4684 0.0136 . 1 . . . . -3 ARG HN . 25511 1 5 . 1 1 19 19 ILE N N 15 120.8939 0.0000 . 1 . . . . 4 ILE N . 25511 1 6 . 1 1 19 19 ILE H H 1 7.8403 0.0000 . 1 . . . . 4 ILE HN . 25511 1 7 . 1 1 20 20 TYR N N 15 120.9191 0.0000 . 1 . . . . 5 TYR N . 25511 1 8 . 1 1 20 20 TYR H H 1 7.9112 0.0000 . 1 . . . . 5 TYR HN . 25511 1 9 . 1 1 22 22 ALA N N 15 120.9142 0.0266 . 1 . . . . 7 ALA N . 25511 1 10 . 1 1 22 22 ALA H H 1 7.8466 0.0202 . 1 . . . . 7 ALA HN . 25511 1 11 . 1 1 23 23 ALA N N 15 120.3406 0.0161 . 1 . . . . 8 ALA N . 25511 1 12 . 1 1 23 23 ALA H H 1 7.6283 0.0081 . 1 . . . . 8 ALA HN . 25511 1 13 . 1 1 24 24 VAL N N 15 119.3289 0.0202 . 1 . . . . 9 VAL N . 25511 1 14 . 1 1 24 24 VAL H H 1 8.0096 0.0087 . 1 . . . . 9 VAL HN . 25511 1 15 . 1 1 25 25 GLU N N 15 118.3833 0.0163 . 1 . . . . 10 GLU N . 25511 1 16 . 1 1 25 25 GLU H H 1 7.7061 0.0066 . 1 . . . . 10 GLU HN . 25511 1 17 . 1 1 26 26 GLN N N 15 114.8589 0.0264 . 1 . . . . 11 GLN N . 25511 1 18 . 1 1 26 26 GLN H H 1 7.4022 0.0097 . 1 . . . . 11 GLN HN . 25511 1 19 . 1 1 27 27 LEU N N 15 120.8627 0.0126 . 1 . . . . 12 LEU N . 25511 1 20 . 1 1 27 27 LEU H H 1 7.3956 0.0133 . 1 . . . . 12 LEU HN . 25511 1 21 . 1 1 28 28 THR N N 15 113.9229 0.0000 . 1 . . . . 13 THR N . 25511 1 22 . 1 1 28 28 THR H H 1 8.9114 0.0164 . 1 . . . . 13 THR HN . 25511 1 23 . 1 1 29 29 GLU N N 15 121.7068 0.0109 . 1 . . . . 14 GLU N . 25511 1 24 . 1 1 29 29 GLU H H 1 9.0258 0.0148 . 1 . . . . 14 GLU HN . 25511 1 25 . 1 1 30 30 GLU N N 15 117.7853 0.0172 . 1 . . . . 15 GLU N . 25511 1 26 . 1 1 30 30 GLU H H 1 8.6392 0.0150 . 1 . . . . 15 GLU HN . 25511 1 27 . 1 1 31 31 GLN N N 15 119.4336 0.0173 . 1 . . . . 16 GLN N . 25511 1 28 . 1 1 31 31 GLN H H 1 7.8764 0.0125 . 1 . . . . 16 GLN HN . 25511 1 29 . 1 1 32 32 LYS N N 15 118.8552 0.0202 . 1 . . . . 17 LYS N . 25511 1 30 . 1 1 32 32 LYS H H 1 8.5894 0.0138 . 1 . . . . 17 LYS HN . 25511 1 31 . 1 1 33 33 ASN N N 15 117.9078 0.0226 . 1 . . . . 18 ASN N . 25511 1 32 . 1 1 33 33 ASN H H 1 8.5756 0.0113 . 1 . . . . 18 ASN HN . 25511 1 33 . 1 1 34 34 GLU N N 15 123.4703 0.0443 . 1 . . . . 19 GLU N . 25511 1 34 . 1 1 34 34 GLU H H 1 8.0113 0.0088 . 1 . . . . 19 GLU HN . 25511 1 35 . 1 1 35 35 PHE N N 15 117.6961 0.0104 . 1 . . . . 20 PHE N . 25511 1 36 . 1 1 35 35 PHE H H 1 8.4642 0.0088 . 1 . . . . 20 PHE HN . 25511 1 37 . 1 1 36 36 LYS N N 15 122.7293 0.0000 . 1 . . . . 21 LYS N . 25511 1 38 . 1 1 36 36 LYS H H 1 8.9472 0.0154 . 1 . . . . 21 LYS HN . 25511 1 39 . 1 1 39 39 PHE N N 15 121.5905 0.0155 . 1 . . . . 24 PHE N . 25511 1 40 . 1 1 39 39 PHE H H 1 9.0190 0.0166 . 1 . . . . 24 PHE HN . 25511 1 41 . 1 1 40 40 ASP N N 15 116.7599 0.0249 . 1 . . . . 25 ASP N . 25511 1 42 . 1 1 40 40 ASP H H 1 8.5899 0.0145 . 1 . . . . 25 ASP HN . 25511 1 43 . 1 1 41 41 ILE N N 15 119.3423 0.0120 . 1 . . . . 26 ILE N . 25511 1 44 . 1 1 41 41 ILE H H 1 7.2651 0.0145 . 1 . . . . 26 ILE HN . 25511 1 45 . 1 1 43 43 VAL N N 15 106.1766 0.0958 . 1 . . . . 28 VAL N . 25511 1 46 . 1 1 43 43 VAL H H 1 7.5571 0.0112 . 1 . . . . 28 VAL HN . 25511 1 47 . 1 1 44 44 LEU N N 15 125.8693 0.0658 . 1 . . . . 29 LEU N . 25511 1 48 . 1 1 44 44 LEU H H 1 7.3024 0.0097 . 1 . . . . 29 LEU HN . 25511 1 49 . 1 1 46 46 ALA N N 15 124.2233 0.0299 . 1 . . . . 31 ALA N . 25511 1 50 . 1 1 46 46 ALA H H 1 8.0085 0.0176 . 1 . . . . 31 ALA HN . 25511 1 51 . 1 1 48 48 ASP N N 15 115.8895 0.0715 . 1 . . . . 33 ASP N . 25511 1 52 . 1 1 48 48 ASP H H 1 8.1888 0.0048 . 1 . . . . 33 ASP HN . 25511 1 53 . 1 1 49 49 GLY N N 15 105.7011 0.0113 . 1 . . . . 34 GLY N . 25511 1 54 . 1 1 49 49 GLY H H 1 7.6230 0.0068 . 1 . . . . 34 GLY HN . 25511 1 55 . 1 1 50 50 SER N N 15 113.3256 0.0433 . 1 . . . . 35 SER N . 25511 1 56 . 1 1 50 50 SER H H 1 7.5734 0.0092 . 1 . . . . 35 SER HN . 25511 1 57 . 1 1 51 51 ILE N N 15 119.4677 0.0141 . 1 . . . . 36 ILE N . 25511 1 58 . 1 1 51 51 ILE H H 1 8.7987 0.0109 . 1 . . . . 36 ILE HN . 25511 1 59 . 1 1 52 52 SER N N 15 126.0450 0.0633 . 1 . . . . 37 SER N . 25511 1 60 . 1 1 52 52 SER H H 1 9.4703 0.0200 . 1 . . . . 37 SER HN . 25511 1 61 . 1 1 53 53 THR N N 15 111.9368 0.0743 . 1 . . . . 38 THR N . 25511 1 62 . 1 1 53 53 THR H H 1 8.8305 0.0182 . 1 . . . . 38 THR HN . 25511 1 63 . 1 1 55 55 GLU N N 15 119.4595 0.0611 . 1 . . . . 40 GLU N . 25511 1 64 . 1 1 55 55 GLU H H 1 7.7139 0.0105 . 1 . . . . 40 GLU HN . 25511 1 65 . 1 1 56 56 LEU N N 15 119.3196 0.0104 . 1 . . . . 41 LEU N . 25511 1 66 . 1 1 56 56 LEU H H 1 8.3417 0.0158 . 1 . . . . 41 LEU HN . 25511 1 67 . 1 1 57 57 GLY N N 15 106.0692 0.0177 . 1 . . . . 42 GLY N . 25511 1 68 . 1 1 57 57 GLY H H 1 8.5214 0.0133 . 1 . . . . 42 GLY HN . 25511 1 69 . 1 1 58 58 LYS N N 15 120.9488 0.0063 . 1 . . . . 43 LYS N . 25511 1 70 . 1 1 58 58 LYS H H 1 7.3327 0.0137 . 1 . . . . 43 LYS HN . 25511 1 71 . 1 1 59 59 VAL N N 15 119.5745 0.0364 . 1 . . . . 44 VAL N . 25511 1 72 . 1 1 59 59 VAL H H 1 7.5600 0.0149 . 1 . . . . 44 VAL HN . 25511 1 73 . 1 1 60 60 MET N N 15 116.8970 0.0456 . 1 . . . . 45 MET N . 25511 1 74 . 1 1 60 60 MET H H 1 8.4330 0.0157 . 1 . . . . 45 MET HN . 25511 1 75 . 1 1 61 61 ARG N N 15 118.7908 0.0100 . 1 . . . . 46 ARG N . 25511 1 76 . 1 1 61 61 ARG H H 1 8.1445 0.0127 . 1 . . . . 46 ARG HN . 25511 1 77 . 1 1 62 62 MET N N 15 122.3223 0.0291 . 1 . . . . 47 MET N . 25511 1 78 . 1 1 62 62 MET H H 1 7.8897 0.0098 . 1 . . . . 47 MET HN . 25511 1 79 . 1 1 63 63 LEU N N 15 117.6215 0.0377 . 1 . . . . 48 LEU N . 25511 1 80 . 1 1 63 63 LEU H H 1 7.5118 0.0134 . 1 . . . . 48 LEU HN . 25511 1 81 . 1 1 64 64 GLY N N 15 107.4684 0.0235 . 1 . . . . 49 GLY N . 25511 1 82 . 1 1 64 64 GLY H H 1 7.8761 0.0130 . 1 . . . . 49 GLY HN . 25511 1 83 . 1 1 65 65 GLN N N 15 118.1933 0.0168 . 1 . . . . 50 GLN N . 25511 1 84 . 1 1 65 65 GLN H H 1 8.0455 0.0157 . 1 . . . . 50 GLN HN . 25511 1 85 . 1 1 68 68 THR N N 15 113.9989 0.0110 . 1 . . . . 53 THR N . 25511 1 86 . 1 1 68 68 THR H H 1 8.9459 0.0143 . 1 . . . . 53 THR HN . 25511 1 87 . 1 1 70 70 GLU N N 15 117.3596 0.0036 . 1 . . . . 55 GLU N . 25511 1 88 . 1 1 70 70 GLU H H 1 8.7892 0.0201 . 1 . . . . 55 GLU HN . 25511 1 89 . 1 1 71 71 GLU N N 15 121.5978 0.0172 . 1 . . . . 56 GLU N . 25511 1 90 . 1 1 71 71 GLU H H 1 7.8217 0.0132 . 1 . . . . 56 GLU HN . 25511 1 91 . 1 1 73 73 GLN N N 15 118.0675 0.0378 . 1 . . . . 58 GLN N . 25511 1 92 . 1 1 73 73 GLN H H 1 8.0144 0.0148 . 1 . . . . 58 GLN HN . 25511 1 93 . 1 1 74 74 GLU N N 15 119.1522 0.0157 . 1 . . . . 59 GLU N . 25511 1 94 . 1 1 74 74 GLU H H 1 7.9190 0.0133 . 1 . . . . 59 GLU HN . 25511 1 95 . 1 1 75 75 MET N N 15 117.5992 0.0166 . 1 . . . . 60 MET N . 25511 1 96 . 1 1 75 75 MET H H 1 7.6405 0.0053 . 1 . . . . 60 MET HN . 25511 1 97 . 1 1 76 76 ILE N N 15 118.1397 0.0000 . 1 . . . . 61 ILE N . 25511 1 98 . 1 1 76 76 ILE H H 1 7.3808 0.0054 . 1 . . . . 61 ILE HN . 25511 1 99 . 1 1 77 77 ASP N N 15 119.4016 0.0215 . 1 . . . . 62 ASP N . 25511 1 100 . 1 1 77 77 ASP H H 1 8.7432 0.0196 . 1 . . . . 62 ASP HN . 25511 1 101 . 1 1 78 78 GLU N N 15 116.1198 0.0189 . 1 . . . . 63 GLU N . 25511 1 102 . 1 1 78 78 GLU H H 1 7.5878 0.0047 . 1 . . . . 63 GLU HN . 25511 1 103 . 1 1 79 79 VAL N N 15 107.5301 0.0590 . 1 . . . . 64 VAL N . 25511 1 104 . 1 1 79 79 VAL H H 1 7.2395 0.0011 . 1 . . . . 64 VAL HN . 25511 1 105 . 1 1 80 80 ASP N N 15 121.8759 0.0262 . 1 . . . . 65 ASP N . 25511 1 106 . 1 1 80 80 ASP H H 1 7.5963 0.0065 . 1 . . . . 65 ASP HN . 25511 1 107 . 1 1 81 81 GLU N N 15 128.3516 0.0093 . 1 . . . . 66 GLU N . 25511 1 108 . 1 1 81 81 GLU H H 1 8.5280 0.0188 . 1 . . . . 66 GLU HN . 25511 1 109 . 1 1 82 82 ASP N N 15 114.4940 0.0140 . 1 . . . . 67 ASP N . 25511 1 110 . 1 1 82 82 ASP H H 1 7.9934 0.0232 . 1 . . . . 67 ASP HN . 25511 1 111 . 1 1 83 83 GLY N N 15 108.9777 0.0076 . 1 . . . . 68 GLY N . 25511 1 112 . 1 1 83 83 GLY H H 1 7.7506 0.0108 . 1 . . . . 68 GLY HN . 25511 1 113 . 1 1 84 84 SER N N 15 116.6857 0.0241 . 1 . . . . 69 SER N . 25511 1 114 . 1 1 84 84 SER H H 1 8.4947 0.0122 . 1 . . . . 69 SER HN . 25511 1 115 . 1 1 85 85 GLY N N 15 116.5168 0.0063 . 1 . . . . 70 GLY N . 25511 1 116 . 1 1 85 85 GLY H H 1 10.8386 0.0129 . 1 . . . . 70 GLY HN . 25511 1 117 . 1 1 86 86 THR N N 15 107.6355 0.0401 . 1 . . . . 71 THR N . 25511 1 118 . 1 1 86 86 THR H H 1 7.6432 0.0082 . 1 . . . . 71 THR HN . 25511 1 119 . 1 1 87 87 VAL N N 15 127.2617 0.0276 . 1 . . . . 72 VAL N . 25511 1 120 . 1 1 87 87 VAL H H 1 9.7562 0.0094 . 1 . . . . 72 VAL HN . 25511 1 121 . 1 1 88 88 ASP N N 15 129.0569 0.0527 . 1 . . . . 73 ASP N . 25511 1 122 . 1 1 88 88 ASP H H 1 8.8250 0.0352 . 1 . . . . 73 ASP HN . 25511 1 123 . 1 1 89 89 PHE N N 15 118.1936 0.0274 . 1 . . . . 74 PHE N . 25511 1 124 . 1 1 89 89 PHE H H 1 8.5623 0.0088 . 1 . . . . 74 PHE HN . 25511 1 125 . 1 1 90 90 ASP N N 15 117.1010 0.1465 . 1 . . . . 75 ASP N . 25511 1 126 . 1 1 90 90 ASP H H 1 7.6260 0.0100 . 1 . . . . 75 ASP HN . 25511 1 127 . 1 1 92 92 PHE N N 15 123.1317 0.0267 . 1 . . . . 77 PHE N . 25511 1 128 . 1 1 92 92 PHE H H 1 9.0109 0.0138 . 1 . . . . 77 PHE HN . 25511 1 129 . 1 1 94 94 VAL N N 15 117.7535 0.0076 . 1 . . . . 79 VAL N . 25511 1 130 . 1 1 94 94 VAL H H 1 6.8640 0.0160 . 1 . . . . 79 VAL HN . 25511 1 131 . 1 1 96 96 MET N N 15 116.5243 0.0112 . 1 . . . . 81 MET N . 25511 1 132 . 1 1 96 96 MET H H 1 8.1541 0.0121 . 1 . . . . 81 MET HN . 25511 1 133 . 1 1 97 97 VAL N N 15 117.5989 0.0487 . 1 . . . . 82 VAL N . 25511 1 134 . 1 1 97 97 VAL H H 1 8.0627 0.0162 . 1 . . . . 82 VAL HN . 25511 1 135 . 1 1 99 99 CYS N N 15 115.8589 0.0225 . 1 . . . . 84 CYS N . 25511 1 136 . 1 1 99 99 CYS H H 1 7.7592 0.0158 . 1 . . . . 84 CYS HN . 25511 1 137 . 1 1 103 103 ASP N N 15 121.7079 0.0273 . 1 . . . . 88 ASP N . 25511 1 138 . 1 1 103 103 ASP H H 1 8.2827 0.0124 . 1 . . . . 88 ASP HN . 25511 1 139 . 1 1 104 104 SER N N 15 115.6958 0.0000 . 1 . . . . 89 SER N . 25511 1 140 . 1 1 104 104 SER H H 1 8.2907 0.0000 . 1 . . . . 89 SER HN . 25511 1 141 . 1 1 105 105 GLU N N 15 120.9078 0.0152 . 1 . . . . 90 GLU N . 25511 1 142 . 1 1 105 105 GLU H H 1 8.2876 0.0145 . 1 . . . . 90 GLU HN . 25511 1 143 . 1 1 115 115 ARG N N 15 125.0517 0.0337 . 1 . . . . 147 ARG N . 25511 1 144 . 1 1 115 115 ARG H H 1 8.3053 0.0116 . 1 . . . . 147 ARG HN . 25511 1 145 . 1 1 118 118 ALA N N 15 128.4702 0.0300 . 1 . . . . 150 ALA N . 25511 1 146 . 1 1 118 118 ALA H H 1 8.7030 0.0111 . 1 . . . . 150 ALA HN . 25511 1 147 . 1 1 119 119 ASP N N 15 116.4472 0.0427 . 1 . . . . 151 ASP N . 25511 1 148 . 1 1 119 119 ASP H H 1 8.5066 0.0164 . 1 . . . . 151 ASP HN . 25511 1 149 . 1 1 120 120 ALA N N 15 122.3288 0.0076 . 1 . . . . 152 ALA N . 25511 1 150 . 1 1 120 120 ALA H H 1 7.8187 0.0092 . 1 . . . . 152 ALA HN . 25511 1 151 . 1 1 121 121 MET N N 15 118.5888 0.0000 . 1 . . . . 153 MET N . 25511 1 152 . 1 1 121 121 MET H H 1 8.2095 0.0000 . 1 . . . . 153 MET HN . 25511 1 153 . 1 1 122 122 MET N N 15 117.2630 0.0206 . 1 . . . . 154 MET N . 25511 1 154 . 1 1 122 122 MET H H 1 8.4501 0.0183 . 1 . . . . 154 MET HN . 25511 1 155 . 1 1 123 123 GLN N N 15 118.4752 0.0675 . 1 . . . . 155 GLN N . 25511 1 156 . 1 1 123 123 GLN H H 1 8.1843 0.0107 . 1 . . . . 155 GLN HN . 25511 1 157 . 1 1 124 124 ALA N N 15 121.4469 0.0000 . 1 . . . . 156 ALA N . 25511 1 158 . 1 1 124 124 ALA H H 1 7.8533 0.0130 . 1 . . . . 156 ALA HN . 25511 1 159 . 1 1 125 125 LEU N N 15 116.0906 0.0286 . 1 . . . . 157 LEU N . 25511 1 160 . 1 1 125 125 LEU H H 1 7.9713 0.0147 . 1 . . . . 157 LEU HN . 25511 1 161 . 1 1 127 127 GLY N N 15 108.7232 0.0707 . 1 . . . . 159 GLY N . 25511 1 162 . 1 1 127 127 GLY H H 1 7.8891 0.0091 . 1 . . . . 159 GLY HN . 25511 1 163 . 1 1 128 128 ALA N N 15 123.1511 0.0203 . 1 . . . . 160 ALA N . 25511 1 164 . 1 1 128 128 ALA H H 1 7.9006 0.0135 . 1 . . . . 160 ALA HN . 25511 1 165 . 1 1 129 129 ARG N N 15 118.0962 0.0386 . 1 . . . . 161 ARG N . 25511 1 166 . 1 1 129 129 ARG H H 1 8.0242 0.0046 . 1 . . . . 161 ARG HN . 25511 1 167 . 1 1 132 132 GLU N N 15 120.9788 0.0340 . 1 . . . . 164 GLU N . 25511 1 168 . 1 1 132 132 GLU H H 1 8.3745 0.0096 . 1 . . . . 164 GLU HN . 25511 1 169 . 1 1 133 133 SER N N 15 116.0312 0.0169 . 1 . . . . 165 SER N . 25511 1 170 . 1 1 133 133 SER H H 1 8.2680 0.0204 . 1 . . . . 165 SER HN . 25511 1 171 . 1 1 134 134 LEU N N 15 124.4171 0.0561 . 1 . . . . 166 LEU N . 25511 1 172 . 1 1 134 134 LEU H H 1 8.2858 0.0023 . 1 . . . . 166 LEU HN . 25511 1 173 . 1 1 135 135 ASP N N 15 120.8213 0.0000 . 1 . . . . 167 ASP N . 25511 1 174 . 1 1 135 135 ASP H H 1 8.2246 0.0347 . 1 . . . . 167 ASP HN . 25511 1 175 . 1 1 136 136 LEU N N 15 123.2340 0.0315 . 1 . . . . 168 LEU N . 25511 1 176 . 1 1 136 136 LEU H H 1 8.2031 0.0111 . 1 . . . . 168 LEU HN . 25511 1 177 . 1 1 137 137 ARG N N 15 119.7109 0.0170 . 1 . . . . 169 ARG N . 25511 1 178 . 1 1 137 137 ARG H H 1 8.2048 0.0112 . 1 . . . . 169 ARG HN . 25511 1 179 . 1 1 138 138 ALA N N 15 123.2345 0.0370 . 1 . . . . 170 ALA N . 25511 1 180 . 1 1 138 138 ALA H H 1 8.0584 0.0140 . 1 . . . . 170 ALA HN . 25511 1 181 . 1 1 141 141 LYS N N 15 126.7415 0.0065 . 1 . . . . 173 LYS N . 25511 1 182 . 1 1 141 141 LYS H H 1 7.7355 0.0110 . 1 . . . . 173 LYS HN . 25511 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 25511 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 25511 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $NMRView . . 25511 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 10 10 LEU N N 15 507.614 10.3069 . . -6 LEU . 25511 1 2 . 1 1 13 13 ARG N N 15 478.469 9.1573 . . -3 ARG . 25511 1 3 . 1 1 19 19 ILE N N 15 588.235 6.92042 . . 4 ILE . 25511 1 4 . 1 1 20 20 TYR N N 15 476.19 45.3515 . . 5 TYR . 25511 1 5 . 1 1 22 22 ALA N N 15 588.235 6.92042 . . 7 ALA . 25511 1 6 . 1 1 23 23 ALA N N 15 621.118 27.0051 . . 8 ALA . 25511 1 7 . 1 1 24 24 VAL N N 15 606.061 22.0386 . . 9 VAL . 25511 1 8 . 1 1 25 25 GLU N N 15 657.895 12.9848 . . 10 GLU . 25511 1 9 . 1 1 26 26 GLN N N 15 657.895 17.313 . . 11 GLN . 25511 1 10 . 1 1 27 27 LEU N N 15 662.252 8.77155 . . 12 LEU . 25511 1 11 . 1 1 28 28 THR N N 15 606.061 25.7117 . . 13 THR . 25511 1 12 . 1 1 29 29 GLU N N 15 540.541 20.4529 . . 14 GLU . 25511 1 13 . 1 1 30 30 GLU N N 15 628.931 15.8222 . . 15 GLU . 25511 1 14 . 1 1 31 31 GLN N N 15 561.798 18.937 . . 16 GLN . 25511 1 15 . 1 1 32 32 LYS N N 15 645.161 16.6493 . . 17 LYS . 25511 1 16 . 1 1 33 33 ASN N N 15 657.895 12.9848 . . 18 ASN . 25511 1 17 . 1 1 34 34 GLU N N 15 595.238 17.7154 . . 19 GLU . 25511 1 18 . 1 1 35 35 PHE N N 15 625 31.25 . . 20 PHE . 25511 1 19 . 1 1 36 36 LYS N N 15 595.238 14.1723 . . 21 LYS . 25511 1 20 . 1 1 39 39 PHE N N 15 540.541 20.4529 . . 24 PHE . 25511 1 21 . 1 1 40 40 ASP N N 15 606.061 22.0386 . . 25 ASP . 25511 1 22 . 1 1 41 41 ILE N N 15 653.595 12.8156 . . 26 ILE . 25511 1 23 . 1 1 43 43 VAL N N 15 625 156.25 . . 28 VAL . 25511 1 24 . 1 1 44 44 LEU N N 15 564.972 22.3435 . . 29 LEU . 25511 1 25 . 1 1 46 46 ALA N N 15 549.451 9.05688 . . 31 ALA . 25511 1 26 . 1 1 48 48 ASP N N 15 561.798 25.2493 . . 33 ASP . 25511 1 27 . 1 1 49 49 GLY N N 15 543.478 32.4905 . . 34 GLY . 25511 1 28 . 1 1 50 50 SER N N 15 606.061 14.6924 . . 35 SER . 25511 1 29 . 1 1 51 51 ILE N N 15 578.035 33.4124 . . 36 ILE . 25511 1 30 . 1 1 52 52 SER N N 15 609.756 29.7442 . . 37 SER . 25511 1 31 . 1 1 53 53 THR N N 15 584.795 27.3588 . . 38 THR . 25511 1 32 . 1 1 55 55 GLU N N 15 558.659 9.363 . . 40 GLU . 25511 1 33 . 1 1 56 56 LEU N N 15 617.284 45.7247 . . 41 LEU . 25511 1 34 . 1 1 57 57 GLY N N 15 609.756 14.8721 . . 42 GLY . 25511 1 35 . 1 1 58 58 LYS N N 15 645.161 16.6493 . . 43 LYS . 25511 1 36 . 1 1 59 59 VAL N N 15 531.915 22.6347 . . 44 VAL . 25511 1 37 . 1 1 60 60 MET N N 15 558.659 24.968 . . 45 MET . 25511 1 38 . 1 1 61 61 ARG N N 15 584.795 20.5191 . . 46 ARG . 25511 1 39 . 1 1 62 62 MET N N 15 571.429 26.1224 . . 47 MET . 25511 1 40 . 1 1 63 63 LEU N N 15 689.655 23.7812 . . 48 LEU . 25511 1 41 . 1 1 64 64 GLY N N 15 666.667 13.3333 . . 49 GLY . 25511 1 42 . 1 1 65 65 GLN N N 15 552.486 15.262 . . 50 GLN . 25511 1 43 . 1 1 68 68 THR N N 15 621.118 23.1473 . . 53 THR . 25511 1 44 . 1 1 70 70 GLU N N 15 606.061 22.0386 . . 55 GLU . 25511 1 45 . 1 1 71 71 GLU N N 15 613.497 7.52757 . . 56 GLU . 25511 1 46 . 1 1 73 73 GLN N N 15 558.659 9.363 . . 58 GLN . 25511 1 47 . 1 1 74 74 GLU N N 15 584.795 17.0993 . . 59 GLU . 25511 1 48 . 1 1 75 75 MET N N 15 591.716 38.5141 . . 60 MET . 25511 1 49 . 1 1 76 76 ILE N N 15 714.286 102.041 . . 61 ILE . 25511 1 50 . 1 1 77 77 ASP N N 15 609.756 40.8983 . . 62 ASP . 25511 1 51 . 1 1 78 78 GLU N N 15 666.667 8.88889 . . 63 GLU . 25511 1 52 . 1 1 80 80 ASP N N 15 609.756 52.0523 . . 65 ASP . 25511 1 53 . 1 1 81 81 GLU N N 15 877.193 15.3894 . . 66 GLU . 25511 1 54 . 1 1 82 82 ASP N N 15 641.026 28.764 . . 67 ASP . 25511 1 55 . 1 1 83 83 GLY N N 15 606.061 11.0193 . . 68 GLY . 25511 1 56 . 1 1 84 84 SER N N 15 584.795 13.6794 . . 69 SER . 25511 1 57 . 1 1 85 85 GLY N N 15 561.798 9.4685 . . 70 GLY . 25511 1 58 . 1 1 86 86 THR N N 15 584.795 30.7787 . . 71 THR . 25511 1 59 . 1 1 87 87 VAL N N 15 584.795 34.1986 . . 72 VAL . 25511 1 60 . 1 1 88 88 ASP N N 15 729.927 37.2955 . . 73 ASP . 25511 1 61 . 1 1 89 89 PHE N N 15 662.252 17.5431 . . 74 PHE . 25511 1 62 . 1 1 90 90 ASP N N 15 653.595 17.0874 . . 75 ASP . 25511 1 63 . 1 1 92 92 PHE N N 15 613.497 30.1103 . . 77 PHE . 25511 1 64 . 1 1 94 94 VAL N N 15 526.316 55.4017 . . 79 VAL . 25511 1 65 . 1 1 96 96 MET N N 15 416.667 34.7222 . . 81 MET . 25511 1 66 . 1 1 97 97 VAL N N 15 434.783 37.8072 . . 82 VAL . 25511 1 67 . 1 1 99 99 CYS N N 15 526.316 55.4017 . . 84 CYS . 25511 1 68 . 1 1 103 103 ASP N N 15 416.667 52.0833 . . 88 ASP . 25511 1 69 . 1 1 105 105 GLU N N 15 502.513 15.1511 . . 90 GLU . 25511 1 70 . 1 1 115 115 ARG N N 15 490.196 21.6263 . . 147 ARG . 25511 1 71 . 1 1 118 118 ALA N N 15 555.556 92.5926 . . 150 ALA . 25511 1 72 . 1 1 119 119 ASP N N 15 584.795 17.0993 . . 151 ASP . 25511 1 73 . 1 1 120 120 ALA N N 15 584.795 20.5191 . . 152 ALA . 25511 1 74 . 1 1 122 122 MET N N 15 591.716 17.5064 . . 154 MET . 25511 1 75 . 1 1 123 123 GLN N N 15 574.713 16.5147 . . 155 GLN . 25511 1 76 . 1 1 124 124 ALA N N 15 613.497 7.52757 . . 156 ALA . 25511 1 77 . 1 1 125 125 LEU N N 15 555.556 61.7284 . . 157 LEU . 25511 1 78 . 1 1 127 127 GLY N N 15 507.614 25.7672 . . 159 GLY . 25511 1 79 . 1 1 128 128 ALA N N 15 595.238 17.7154 . . 160 ALA . 25511 1 80 . 1 1 129 129 ARG N N 15 558.659 12.484 . . 161 ARG . 25511 1 81 . 1 1 132 132 GLU N N 15 505.051 12.7538 . . 164 GLU . 25511 1 82 . 1 1 133 133 SER N N 15 588.235 41.5225 . . 165 SER . 25511 1 83 . 1 1 134 134 LEU N N 15 625 78.125 . . 166 LEU . 25511 1 84 . 1 1 135 135 ASP N N 15 543.478 5.90737 . . 167 ASP . 25511 1 85 . 1 1 136 136 LEU N N 15 469.484 13.2249 . . 168 LEU . 25511 1 86 . 1 1 137 137 ARG N N 15 454.545 12.3967 . . 169 ARG . 25511 1 87 . 1 1 138 138 ALA N N 15 497.512 14.8511 . . 170 ALA . 25511 1 88 . 1 1 141 141 LYS N N 15 833.333 13.8889 . . 173 LYS . 25511 1 stop_ save_ save_heteronuclear_T1_list_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_2 _Heteronucl_T1_list.Entry_ID 25511 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 25511 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $NMRView . . 25511 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 8 8 GLY N N 15 454.545 123.967 . . -8 GLY . 25511 2 2 . 1 1 9 9 GLY N N 15 625 78.125 . . -7 GLY . 25511 2 3 . 1 1 10 10 LEU N N 15 555.556 30.8642 . . -6 LEU . 25511 2 4 . 1 1 13 13 ARG N N 15 561.798 34.7178 . . -3 ARG . 25511 2 5 . 1 1 14 14 GLY N N 15 588.235 69.2042 . . -2 GLY . 25511 2 6 . 1 1 19 19 ILE N N 15 574.713 36.3324 . . 4 ILE . 25511 2 7 . 1 1 22 22 ALA N N 15 613.497 15.0551 . . 7 ALA . 25511 2 8 . 1 1 23 23 ALA N N 15 628.931 27.6888 . . 8 ALA . 25511 2 9 . 1 1 24 24 VAL N N 15 621.118 38.5788 . . 9 VAL . 25511 2 10 . 1 1 25 25 GLU N N 15 641.026 12.3274 . . 10 GLU . 25511 2 11 . 1 1 26 26 GLN N N 15 684.932 9.38262 . . 11 GLN . 25511 2 12 . 1 1 27 27 LEU N N 15 662.252 13.1573 . . 12 LEU . 25511 2 13 . 1 1 28 28 THR N N 15 613.497 15.0551 . . 13 THR . 25511 2 14 . 1 1 29 29 GLU N N 15 598.802 17.9282 . . 14 GLU . 25511 2 15 . 1 1 30 30 GLU N N 15 546.448 29.8606 . . 15 GLU . 25511 2 16 . 1 1 31 31 GLN N N 15 588.235 10.3806 . . 16 GLN . 25511 2 17 . 1 1 32 32 LYS N N 15 666.667 88.8889 . . 17 LYS . 25511 2 18 . 1 1 33 33 ASN N N 15 689.655 9.51249 . . 18 ASN . 25511 2 19 . 1 1 34 34 GLU N N 15 581.395 6.76041 . . 19 GLU . 25511 2 20 . 1 1 35 35 PHE N N 15 632.911 36.0519 . . 20 PHE . 25511 2 21 . 1 1 36 36 LYS N N 15 621.118 27.0051 . . 21 LYS . 25511 2 22 . 1 1 39 39 PHE N N 15 602.41 36.2897 . . 24 PHE . 25511 2 23 . 1 1 40 40 ASP N N 15 625 78.125 . . 25 ASP . 25511 2 24 . 1 1 41 41 ILE N N 15 657.895 12.9848 . . 26 ILE . 25511 2 25 . 1 1 44 44 LEU N N 15 540.541 17.531 . . 29 LEU . 25511 2 26 . 1 1 46 46 ALA N N 15 555.556 24.6914 . . 31 ALA . 25511 2 27 . 1 1 47 47 GLU N N 15 666.667 88.8889 . . 32 GLU . 25511 2 28 . 1 1 48 48 ASP N N 15 460.829 21.2364 . . 33 ASP . 25511 2 29 . 1 1 49 49 GLY N N 15 617.284 49.5351 . . 34 GLY . 25511 2 30 . 1 1 50 50 SER N N 15 543.478 20.6758 . . 35 SER . 25511 2 31 . 1 1 51 51 ILE N N 15 606.061 25.7117 . . 36 ILE . 25511 2 32 . 1 1 52 52 SER N N 15 384.615 29.5858 . . 37 SER . 25511 2 33 . 1 1 53 53 THR N N 15 495.05 34.3104 . . 38 THR . 25511 2 34 . 1 1 55 55 GLU N N 15 502.513 15.1511 . . 40 GLU . 25511 2 35 . 1 1 56 56 LEU N N 15 476.19 45.3515 . . 41 LEU . 25511 2 36 . 1 1 57 57 GLY N N 15 523.56 21.9292 . . 42 GLY . 25511 2 37 . 1 1 58 58 LYS N N 15 584.795 27.3588 . . 43 LYS . 25511 2 38 . 1 1 59 59 VAL N N 15 574.713 26.4236 . . 44 VAL . 25511 2 39 . 1 1 60 60 MET N N 15 574.713 46.2412 . . 45 MET . 25511 2 40 . 1 1 61 61 ARG N N 15 476.19 45.3515 . . 46 ARG . 25511 2 41 . 1 1 62 62 MET N N 15 591.716 7.00256 . . 47 MET . 25511 2 42 . 1 1 63 63 LEU N N 15 598.802 21.5139 . . 48 LEU . 25511 2 43 . 1 1 64 64 GLY N N 15 664.011 5.73183 . . 49 GLY . 25511 2 44 . 1 1 65 65 GLN N N 15 552.486 18.3145 . . 50 GLN . 25511 2 45 . 1 1 66 66 ASN N N 15 714.286 102.041 . . 51 ASN . 25511 2 46 . 1 1 68 68 THR N N 15 613.497 15.0551 . . 53 THR . 25511 2 47 . 1 1 70 70 GLU N N 15 625 78.125 . . 55 GLU . 25511 2 48 . 1 1 71 71 GLU N N 15 591.716 14.0051 . . 56 GLU . 25511 2 49 . 1 1 73 73 GLN N N 15 540.541 23.3747 . . 58 GLN . 25511 2 50 . 1 1 74 74 GLU N N 15 485.437 14.1389 . . 59 GLU . 25511 2 51 . 1 1 75 75 MET N N 15 649.351 25.2994 . . 60 MET . 25511 2 52 . 1 1 77 77 ASP N N 15 456.621 29.1904 . . 62 ASP . 25511 2 53 . 1 1 78 78 GLU N N 15 649.351 8.43313 . . 63 GLU . 25511 2 54 . 1 1 81 81 GLU N N 15 671.141 63.0602 . . 66 GLU . 25511 2 55 . 1 1 82 82 ASP N N 15 568.182 22.5981 . . 67 ASP . 25511 2 56 . 1 1 83 83 GLY N N 15 595.238 17.7154 . . 68 GLY . 25511 2 57 . 1 1 84 84 SER N N 15 561.798 22.0932 . . 69 SER . 25511 2 58 . 1 1 85 85 GLY N N 15 581.395 20.2812 . . 70 GLY . 25511 2 59 . 1 1 86 86 THR N N 15 507.614 36.0741 . . 71 THR . 25511 2 60 . 1 1 87 87 VAL N N 15 578.035 20.0474 . . 72 VAL . 25511 2 61 . 1 1 88 88 ASP N N 15 636.943 48.6835 . . 73 ASP . 25511 2 62 . 1 1 89 89 PHE N N 15 666.667 88.8889 . . 74 PHE . 25511 2 63 . 1 1 90 90 ASP N N 15 568.182 25.8264 . . 75 ASP . 25511 2 64 . 1 1 92 92 PHE N N 15 574.713 33.0295 . . 77 PHE . 25511 2 65 . 1 1 94 94 VAL N N 15 523.56 30.1527 . . 79 VAL . 25511 2 66 . 1 1 96 96 MET N N 15 581.395 23.6614 . . 81 MET . 25511 2 67 . 1 1 97 97 VAL N N 15 537.634 23.1241 . . 82 VAL . 25511 2 68 . 1 1 99 99 CYS N N 15 526.316 55.4017 . . 84 CYS . 25511 2 69 . 1 1 103 103 ASP N N 15 613.497 48.9292 . . 88 ASP . 25511 2 70 . 1 1 105 105 GLU N N 15 990.099 107.833 . . 90 GLU . 25511 2 71 . 1 1 115 115 ARG N N 15 505.051 22.9568 . . 147 ARG . 25511 2 72 . 1 1 118 118 ALA N N 15 526.316 55.4017 . . 150 ALA . 25511 2 73 . 1 1 120 120 ALA N N 15 568.182 32.2831 . . 152 ALA . 25511 2 74 . 1 1 121 121 MET N N 15 555.556 21.6049 . . 153 MET . 25511 2 75 . 1 1 122 122 MET N N 15 500 50 . . 154 MET . 25511 2 76 . 1 1 123 123 GLN N N 15 628.931 15.8222 . . 155 GLN . 25511 2 77 . 1 1 124 124 ALA N N 15 555.556 27.7778 . . 156 ALA . 25511 2 78 . 1 1 125 125 LEU N N 15 526.316 55.4017 . . 157 LEU . 25511 2 79 . 1 1 127 127 GLY N N 15 552.486 33.5765 . . 159 GLY . 25511 2 80 . 1 1 129 129 ARG N N 15 534.759 37.1758 . . 161 ARG . 25511 2 81 . 1 1 132 132 GLU N N 15 476.19 45.3515 . . 164 GLU . 25511 2 82 . 1 1 133 133 SER N N 15 588.235 69.2042 . . 165 SER . 25511 2 83 . 1 1 134 134 LEU N N 15 500 75 . . 166 LEU . 25511 2 84 . 1 1 135 135 ASP N N 15 552.486 27.4717 . . 167 ASP . 25511 2 85 . 1 1 136 136 LEU N N 15 497.512 32.1774 . . 168 LEU . 25511 2 86 . 1 1 137 137 ARG N N 15 476.19 31.746 . . 169 ARG . 25511 2 87 . 1 1 139 139 HIS N N 15 625 156.25 . . 171 HIS . 25511 2 88 . 1 1 141 141 LYS N N 15 555.556 154.321 . . 173 LYS . 25511 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 25511 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 25511 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $NMRView . . 25511 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 10 10 LEU N N 15 153.846 7.10059 . . . . -6 LEU . 25511 1 2 . 1 1 13 13 ARG N N 15 147.059 6.48789 . . . . -3 ARG . 25511 1 3 . 1 1 22 22 ALA N N 15 78.125 1.2207 . . . . 7 ALA . 25511 1 4 . 1 1 23 23 ALA N N 15 76.3359 1.74815 . . . . 8 ALA . 25511 1 5 . 1 1 24 24 VAL N N 15 58.8235 1.7301 . . . . 9 VAL . 25511 1 6 . 1 1 25 25 GLU N N 15 78.7402 1.24 . . . . 10 GLU . 25511 1 7 . 1 1 26 26 GLN N N 15 91.7431 4.2084 . . . . 11 GLN . 25511 1 8 . 1 1 27 27 LEU N N 15 80 1.28 . . . . 12 LEU . 25511 1 9 . 1 1 28 28 THR N N 15 91.7431 2.52504 . . . . 13 THR . 25511 1 10 . 1 1 29 29 GLU N N 15 71.9424 2.07029 . . . . 14 GLU . 25511 1 11 . 1 1 30 30 GLU N N 15 80.6452 1.95109 . . . . 15 GLU . 25511 1 12 . 1 1 31 31 GLN N N 15 69.4444 0.964506 . . . . 16 GLN . 25511 1 13 . 1 1 32 32 LYS N N 15 75.7002 0.630358 . . . . 17 LYS . 25511 1 14 . 1 1 33 33 ASN N N 15 71.9424 1.55271 . . . . 18 ASN . 25511 1 15 . 1 1 34 34 GLU N N 15 84.7458 1.43637 . . . . 19 GLU . 25511 1 16 . 1 1 35 35 PHE N N 15 64.1026 2.05457 . . . . 20 PHE . 25511 1 17 . 1 1 36 36 LYS N N 15 62.8931 1.18666 . . . . 21 LYS . 25511 1 18 . 1 1 39 39 PHE N N 15 71.9424 2.58786 . . . . 24 PHE . 25511 1 19 . 1 1 40 40 ASP N N 15 70.4225 2.9756 . . . . 25 ASP . 25511 1 20 . 1 1 41 41 ILE N N 15 79.6178 0.69729 . . . . 26 ILE . 25511 1 21 . 1 1 43 43 VAL N N 15 26.3158 1.38504 . . . . 28 VAL . 25511 1 22 . 1 1 44 44 LEU N N 15 49.0196 1.68205 . . . . 29 LEU . 25511 1 23 . 1 1 46 46 ALA N N 15 86.2069 2.97265 . . . . 31 ALA . 25511 1 24 . 1 1 48 48 ASP N N 15 68.9655 2.37812 . . . . 33 ASP . 25511 1 25 . 1 1 49 49 GLY N N 15 80 2.56 . . . . 34 GLY . 25511 1 26 . 1 1 50 50 SER N N 15 81.3008 3.30491 . . . . 35 SER . 25511 1 27 . 1 1 51 51 ILE N N 15 64.9351 2.95159 . . . . 36 ILE . 25511 1 28 . 1 1 52 52 SER N N 15 50 5 . . . . 37 SER . 25511 1 29 . 1 1 55 55 GLU N N 15 57.1429 1.95918 . . . . 40 GLU . 25511 1 30 . 1 1 56 56 LEU N N 15 58.4795 3.41986 . . . . 41 LEU . 25511 1 31 . 1 1 57 57 GLY N N 15 67.5676 2.28269 . . . . 42 GLY . 25511 1 32 . 1 1 58 58 LYS N N 15 68.4932 1.40739 . . . . 43 LYS . 25511 1 33 . 1 1 59 59 VAL N N 15 66.2252 1.75431 . . . . 44 VAL . 25511 1 34 . 1 1 60 60 MET N N 15 68.4932 2.34566 . . . . 45 MET . 25511 1 35 . 1 1 61 61 ARG N N 15 69.4444 0.964506 . . . . 46 ARG . 25511 1 36 . 1 1 62 62 MET N N 15 71.4286 2.04082 . . . . 47 MET . 25511 1 37 . 1 1 63 63 LEU N N 15 80 1.28 . . . . 48 LEU . 25511 1 38 . 1 1 64 64 GLY N N 15 83.3333 2.77778 . . . . 49 GLY . 25511 1 39 . 1 1 65 65 GLN N N 15 75.7576 1.14784 . . . . 50 GLN . 25511 1 40 . 1 1 68 68 THR N N 15 89.2857 2.39158 . . . . 53 THR . 25511 1 41 . 1 1 70 70 GLU N N 15 84.0336 2.82466 . . . . 55 GLU . 25511 1 42 . 1 1 71 71 GLU N N 15 68.9655 0.951249 . . . . 56 GLU . 25511 1 43 . 1 1 73 73 GLN N N 15 76.3359 1.74815 . . . . 58 GLN . 25511 1 44 . 1 1 74 74 GLU N N 15 72.4638 1.0502 . . . . 59 GLU . 25511 1 45 . 1 1 75 75 MET N N 15 73.5294 2.16263 . . . . 60 MET . 25511 1 46 . 1 1 76 76 ILE N N 15 56.8182 2.25981 . . . . 61 ILE . 25511 1 47 . 1 1 77 77 ASP N N 15 66.2252 2.63146 . . . . 62 ASP . 25511 1 48 . 1 1 78 78 GLU N N 15 85.4701 2.19154 . . . . 63 GLU . 25511 1 49 . 1 1 80 80 ASP N N 15 61.7284 3.81039 . . . . 65 ASP . 25511 1 50 . 1 1 81 81 GLU N N 15 95.2381 2.72109 . . . . 66 GLU . 25511 1 51 . 1 1 82 82 ASP N N 15 72.9927 2.13117 . . . . 67 ASP . 25511 1 52 . 1 1 83 83 GLY N N 15 75.7576 1.14784 . . . . 68 GLY . 25511 1 53 . 1 1 84 84 SER N N 15 77.5194 2.4037 . . . . 69 SER . 25511 1 54 . 1 1 85 85 GLY N N 15 79.3651 1.88964 . . . . 70 GLY . 25511 1 55 . 1 1 86 86 THR N N 15 62.5 1.5625 . . . . 71 THR . 25511 1 56 . 1 1 87 87 VAL N N 15 72.9927 4.26235 . . . . 72 VAL . 25511 1 57 . 1 1 88 88 ASP N N 15 75.7576 3.44353 . . . . 73 ASP . 25511 1 58 . 1 1 89 89 PHE N N 15 70.922 1.00599 . . . . 74 PHE . 25511 1 59 . 1 1 90 90 ASP N N 15 80.5153 0.90758 . . . . 75 ASP . 25511 1 60 . 1 1 92 92 PHE N N 15 64.9351 3.79491 . . . . 77 PHE . 25511 1 61 . 1 1 94 94 VAL N N 15 71.9424 3.10543 . . . . 79 VAL . 25511 1 62 . 1 1 96 96 MET N N 15 58.8235 2.76817 . . . . 81 MET . 25511 1 63 . 1 1 97 97 VAL N N 15 43.8596 1.92367 . . . . 82 VAL . 25511 1 64 . 1 1 99 99 CYS N N 15 65.3595 2.9903 . . . . 84 CYS . 25511 1 65 . 1 1 103 103 ASP N N 15 55.8659 4.6815 . . . . 88 ASP . 25511 1 66 . 1 1 105 105 GLU N N 15 98.0392 3.84468 . . . . 90 GLU . 25511 1 67 . 1 1 115 115 ARG N N 15 47.619 4.53515 . . . . 147 ARG . 25511 1 68 . 1 1 118 118 ALA N N 15 45.4545 6.19835 . . . . 150 ALA . 25511 1 69 . 1 1 119 119 ASP N N 15 102.041 5.20616 . . . . 151 ASP . 25511 1 70 . 1 1 120 120 ALA N N 15 64.9351 0.843313 . . . . 152 ALA . 25511 1 71 . 1 1 122 122 MET N N 15 67.1141 4.05387 . . . . 154 MET . 25511 1 72 . 1 1 123 123 GLN N N 15 67.5676 1.36961 . . . . 155 GLN . 25511 1 73 . 1 1 124 124 ALA N N 15 65.3595 0.854372 . . . . 156 ALA . 25511 1 74 . 1 1 125 125 LEU N N 15 58.4795 3.41986 . . . . 157 LEU . 25511 1 75 . 1 1 127 127 GLY N N 15 67.5676 1.36961 . . . . 159 GLY . 25511 1 76 . 1 1 129 129 ARG N N 15 76.9231 1.77515 . . . . 161 ARG . 25511 1 77 . 1 1 132 132 GLU N N 15 97.0874 4.71298 . . . . 164 GLU . 25511 1 78 . 1 1 133 133 SER N N 15 81.9672 3.35931 . . . . 165 SER . 25511 1 79 . 1 1 134 134 LEU N N 15 102.041 13.536 . . . . 166 LEU . 25511 1 80 . 1 1 135 135 ASP N N 15 84.7458 1.43637 . . . . 167 ASP . 25511 1 81 . 1 1 136 136 LEU N N 15 126.263 1.27538 . . . . 168 LEU . 25511 1 82 . 1 1 137 137 ARG N N 15 99.0099 3.92118 . . . . 169 ARG . 25511 1 83 . 1 1 141 141 LYS N N 15 370.37 54.8697 . . . . 173 LYS . 25511 1 stop_ save_ save_heteronuclear_T2_list_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_2 _Heteronucl_T2_list.Entry_ID 25511 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 '2D 1H-15N HSQC' . . . 25511 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $NMRView . . 25511 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 9 9 GLY N N 15 147.059 8.65052 . . . . -7 GLY . 25511 2 2 . 1 1 10 10 LEU N N 15 128.205 3.28731 . . . . -6 LEU . 25511 2 3 . 1 1 13 13 ARG N N 15 129.87 5.05988 . . . . -3 ARG . 25511 2 4 . 1 1 14 14 GLY N N 15 126.582 9.61384 . . . . -2 GLY . 25511 2 5 . 1 1 22 22 ALA N N 15 55.8659 2.1847 . . . . 7 ALA . 25511 2 6 . 1 1 23 23 ALA N N 15 50 5 . . . . 8 ALA . 25511 2 7 . 1 1 24 24 VAL N N 15 41.6667 5.20833 . . . . 9 VAL . 25511 2 8 . 1 1 25 25 GLU N N 15 55.5556 6.17284 . . . . 10 GLU . 25511 2 9 . 1 1 26 26 GLN N N 15 69.9301 4.89021 . . . . 11 GLN . 25511 2 10 . 1 1 27 27 LEU N N 15 57.8035 4.34361 . . . . 12 LEU . 25511 2 11 . 1 1 28 28 THR N N 15 64.5161 4.9948 . . . . 13 THR . 25511 2 12 . 1 1 29 29 GLU N N 15 58.8235 6.92042 . . . . 14 GLU . 25511 2 13 . 1 1 30 30 GLU N N 15 52.6316 5.54017 . . . . 15 GLU . 25511 2 14 . 1 1 31 31 GLN N N 15 54.3478 4.43053 . . . . 16 GLN . 25511 2 15 . 1 1 32 32 LYS N N 15 52.6316 5.54017 . . . . 17 LYS . 25511 2 16 . 1 1 33 33 ASN N N 15 62.1118 3.85788 . . . . 18 ASN . 25511 2 17 . 1 1 35 35 PHE N N 15 55.5556 6.17284 . . . . 20 PHE . 25511 2 18 . 1 1 36 36 LYS N N 15 50 10 . . . . 21 LYS . 25511 2 19 . 1 1 39 39 PHE N N 15 60.241 5.44346 . . . . 24 PHE . 25511 2 20 . 1 1 40 40 ASP N N 15 45.4545 4.13223 . . . . 25 ASP . 25511 2 21 . 1 1 41 41 ILE N N 15 52.6316 5.54017 . . . . 26 ILE . 25511 2 22 . 1 1 44 44 LEU N N 15 43.4783 7.56144 . . . . 29 LEU . 25511 2 23 . 1 1 46 46 ALA N N 15 58.8235 6.92042 . . . . 31 ALA . 25511 2 24 . 1 1 47 47 GLU N N 15 66.6667 8.88889 . . . . 32 GLU . 25511 2 25 . 1 1 48 48 ASP N N 15 58.4795 4.44581 . . . . 33 ASP . 25511 2 26 . 1 1 49 49 GLY N N 15 66.6667 8.88889 . . . . 34 GLY . 25511 2 27 . 1 1 50 50 SER N N 15 58.8235 6.92042 . . . . 35 SER . 25511 2 28 . 1 1 51 51 ILE N N 15 66.6667 13.3333 . . . . 36 ILE . 25511 2 29 . 1 1 52 52 SER N N 15 43.4783 5.67108 . . . . 37 SER . 25511 2 30 . 1 1 53 53 THR N N 15 26.3158 2.77008 . . . . 38 THR . 25511 2 31 . 1 1 55 55 GLU N N 15 43.4783 7.56144 . . . . 40 GLU . 25511 2 32 . 1 1 56 56 LEU N N 15 35.7143 10.2041 . . . . 41 LEU . 25511 2 33 . 1 1 57 57 GLY N N 15 55.5556 12.3457 . . . . 42 GLY . 25511 2 34 . 1 1 58 58 LYS N N 15 52.6316 5.54017 . . . . 43 LYS . 25511 2 35 . 1 1 59 59 VAL N N 15 52.6316 8.31025 . . . . 44 VAL . 25511 2 36 . 1 1 60 60 MET N N 15 47.619 11.3379 . . . . 45 MET . 25511 2 37 . 1 1 61 61 ARG N N 15 63.2911 3.60519 . . . . 46 ARG . 25511 2 38 . 1 1 62 62 MET N N 15 45.4545 6.19835 . . . . 47 MET . 25511 2 39 . 1 1 63 63 LEU N N 15 58.8235 10.3806 . . . . 48 LEU . 25511 2 40 . 1 1 64 64 GLY N N 15 62.8931 5.93331 . . . . 49 GLY . 25511 2 41 . 1 1 65 65 GLN N N 15 51.5464 3.71984 . . . . 50 GLN . 25511 2 42 . 1 1 66 66 ASN N N 15 74.6269 7.23992 . . . . 51 ASN . 25511 2 43 . 1 1 68 68 THR N N 15 64.5161 4.9948 . . . . 53 THR . 25511 2 44 . 1 1 70 70 GLU N N 15 61.3497 4.89292 . . . . 55 GLU . 25511 2 45 . 1 1 71 71 GLU N N 15 51.8135 2.41617 . . . . 56 GLU . 25511 2 46 . 1 1 73 73 GLN N N 15 51.5464 3.98555 . . . . 58 GLN . 25511 2 47 . 1 1 74 74 GLU N N 15 47.619 4.53515 . . . . 59 GLU . 25511 2 48 . 1 1 75 75 MET N N 15 52.6316 8.31025 . . . . 60 MET . 25511 2 49 . 1 1 77 77 ASP N N 15 37.037 9.60219 . . . . 62 ASP . 25511 2 50 . 1 1 78 78 GLU N N 15 57.8035 4.67774 . . . . 63 GLU . 25511 2 51 . 1 1 81 81 GLU N N 15 66.6667 17.7778 . . . . 66 GLU . 25511 2 52 . 1 1 82 82 ASP N N 15 55.5556 6.17284 . . . . 67 ASP . 25511 2 53 . 1 1 84 84 SER N N 15 54.9451 4.22654 . . . . 69 SER . 25511 2 54 . 1 1 85 85 GLY N N 15 55.5556 6.17284 . . . . 70 GLY . 25511 2 55 . 1 1 86 86 THR N N 15 47.619 11.3379 . . . . 71 THR . 25511 2 56 . 1 1 87 87 VAL N N 15 62.5 15.625 . . . . 72 VAL . 25511 2 57 . 1 1 88 88 ASP N N 15 47.619 11.3379 . . . . 73 ASP . 25511 2 58 . 1 1 89 89 PHE N N 15 58.8235 6.92042 . . . . 74 PHE . 25511 2 59 . 1 1 90 90 ASP N N 15 52.6316 5.54017 . . . . 75 ASP . 25511 2 60 . 1 1 92 92 PHE N N 15 55.5556 15.4321 . . . . 77 PHE . 25511 2 61 . 1 1 94 94 VAL N N 15 52.6316 8.31025 . . . . 79 VAL . 25511 2 62 . 1 1 96 96 MET N N 15 40 11.2 . . . . 81 MET . 25511 2 63 . 1 1 97 97 VAL N N 15 50 7.5 . . . . 82 VAL . 25511 2 64 . 1 1 99 99 CYS N N 15 38.3142 2.05517 . . . . 84 CYS . 25511 2 65 . 1 1 103 103 ASP N N 15 58.8235 6.92042 . . . . 88 ASP . 25511 2 66 . 1 1 105 105 GLU N N 15 97.0874 6.59817 . . . . 90 GLU . 25511 2 67 . 1 1 115 115 ARG N N 15 37.037 2.74348 . . . . 147 ARG . 25511 2 68 . 1 1 118 118 ALA N N 15 50 7.5 . . . . 150 ALA . 25511 2 69 . 1 1 119 119 ASP N N 15 45.4545 6.19835 . . . . 151 ASP . 25511 2 70 . 1 1 120 120 ALA N N 15 47.619 6.80272 . . . . 152 ALA . 25511 2 71 . 1 1 121 121 MET N N 15 50 5 . . . . 153 MET . 25511 2 72 . 1 1 122 122 MET N N 15 41.6667 12.1528 . . . . 154 MET . 25511 2 73 . 1 1 123 123 GLN N N 15 76.9231 4.14201 . . . . 155 GLN . 25511 2 74 . 1 1 124 124 ALA N N 15 45.4545 4.13223 . . . . 156 ALA . 25511 2 75 . 1 1 125 125 LEU N N 15 25.641 3.94477 . . . . 157 LEU . 25511 2 76 . 1 1 127 127 GLY N N 15 32.2581 2.08117 . . . . 159 GLY . 25511 2 77 . 1 1 129 129 ARG N N 15 55.5556 6.17284 . . . . 161 ARG . 25511 2 78 . 1 1 132 132 GLU N N 15 91.7431 5.05008 . . . . 164 GLU . 25511 2 79 . 1 1 133 133 SER N N 15 105.263 4.43213 . . . . 165 SER . 25511 2 80 . 1 1 135 135 ASP N N 15 92.5926 2.57202 . . . . 167 ASP . 25511 2 81 . 1 1 136 136 LEU N N 15 101.01 6.12182 . . . . 168 LEU . 25511 2 82 . 1 1 137 137 ARG N N 15 86.2069 4.45898 . . . . 169 ARG . 25511 2 83 . 1 1 138 138 ALA N N 15 95.2381 2.72109 . . . . 170 ALA . 25511 2 84 . 1 1 139 139 HIS N N 15 136.986 18.7652 . . . . 171 HIS . 25511 2 85 . 1 1 141 141 LYS N N 15 350.877 9.84918 . . . . 173 LYS . 25511 2 stop_ save_