data_7370 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N chemical shift assignments of D. crassirhizoma Plastocyanin ; _BMRB_accession_number 7370 _BMRB_flat_file_name bmr7370.str _Entry_type original _Submission_date 2007-02-08 _Accession_date 2007-02-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hulsker Rinske . . 2 Ubbink Marcellus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-05-04 original author . stop_ _Original_release_date 2007-05-04 save_ ############################# # Citation for this entry # ############################# save_fern_Pc _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protonation of a histidine copper ligand in fern plastocyanin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17367139 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hulsker Rinske . . 2 Mery Annabelle . . 3 Thomassen Ellen A. . 4 Ranieri Antonio . . 5 Sola Marco . . 6 Verbeet Martin Ph. . 7 Kohzuma Takamitsu . . 8 Ubbink Marcellus . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 129 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4423 _Page_last 4429 _Year 2007 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_Ansig _Saveframe_category citation _Citation_full . _Citation_title 'Ansig for Windows: an interactive computer program for semiautomatic assignment of protein NMR spectra.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11200527 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Helgstrand M. . . 2 Kraulis P. . . 3 Allard P. . . 4 Hard T. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 18 _Journal_issue 4 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 329 _Page_last 336 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Fern plastocyanin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label plastocyanin $plastocyanin 'COPPER (I) ION' $CU1 stop_ _System_molecular_weight 10776 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'free and other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_plastocyanin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common plastocyanin _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; AKVEVGDEVGNFKFYPDSIT VSAGEAVEFTLVGETGHNIV FDIPAGAPGTVASELKAASM DENDLLSEDEPSFKAKVSTP GTYTFYCTPHKSANMKGTLT VK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LYS 3 VAL 4 GLU 5 VAL 6 GLY 7 ASP 8 GLU 9 VAL 10 GLY 11 ASN 12 PHE 13 LYS 14 PHE 15 TYR 16 PRO 17 ASP 18 SER 19 ILE 20 THR 21 VAL 22 SER 23 ALA 24 GLY 25 GLU 26 ALA 27 VAL 28 GLU 29 PHE 30 THR 31 LEU 32 VAL 33 GLY 34 GLU 35 THR 36 GLY 37 HIS 38 ASN 39 ILE 40 VAL 41 PHE 42 ASP 43 ILE 44 PRO 45 ALA 46 GLY 47 ALA 48 PRO 49 GLY 50 THR 51 VAL 52 ALA 53 SER 54 GLU 55 LEU 56 LYS 57 ALA 58 ALA 59 SER 60 MET 61 ASP 62 GLU 63 ASN 64 ASP 65 LEU 66 LEU 67 SER 68 GLU 69 ASP 70 GLU 71 PRO 72 SER 73 PHE 74 LYS 75 ALA 76 LYS 77 VAL 78 SER 79 THR 80 PRO 81 GLY 82 THR 83 TYR 84 THR 85 PHE 86 TYR 87 CYS 88 THR 89 PRO 90 HIS 91 LYS 92 SER 93 ALA 94 ASN 95 MET 96 LYS 97 GLY 98 THR 99 LEU 100 THR 101 VAL 102 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU1 (COPPER (I) ION)" _BMRB_code . _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 12:54:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $plastocyanin fern . Eukaryota Viridiplantae Dryopteris crassirhizoma stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Vendor_name $plastocyanin 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pETDPc Novagen stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $plastocyanin 1 mM '[U-15N; U-13C]' 'sodium phosphate' 10 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task Acquisition stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address freeware . www.bio.cam.ac.uk/azara/ stop_ loop_ _Task Processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Ansig-for-Windows _Version . loop_ _Vendor _Address _Electronic_address freeware . www.ocms.ox.ac.uk/docs/ansig/ansig.html stop_ loop_ _Task Assignment stop_ _Details . _Citation_label $Ansig save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 0.2 mM pH 6.5 0.05 pH temperature 300 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.704 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name plastocyanin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS H H 8.602 0.01 1 2 2 2 LYS N N 123.013 0.1 1 3 3 3 VAL H H 8.537 0.01 1 4 3 3 VAL N N 125.376 0.1 1 5 4 4 GLU H H 9.176 0.01 1 6 4 4 GLU N N 126.507 0.1 1 7 5 5 VAL H H 8.941 0.01 1 8 5 5 VAL N N 125.475 0.1 1 9 6 6 GLY H H 7.791 0.01 1 10 6 6 GLY N N 111.988 0.1 1 11 7 7 ASP H H 7.175 0.01 1 12 7 7 ASP N N 109.778 0.1 1 13 8 8 GLU H H 8.781 0.01 1 14 8 8 GLU N N 116.260 0.1 1 15 9 9 VAL H H 7.397 0.01 1 16 9 9 VAL N N 113.077 0.1 1 17 10 10 GLY H H 7.735 0.01 1 18 10 10 GLY N N 108.387 0.1 1 19 11 11 ASN H H 9.047 0.01 1 20 11 11 ASN N N 118.958 0.1 1 21 12 12 PHE H H 8.508 0.01 1 22 12 12 PHE N N 125.012 0.1 1 23 13 13 LYS H H 6.38 0.01 1 24 13 13 LYS N N 117.141 0.1 1 25 14 14 PHE H H 8.281 0.01 1 26 14 14 PHE N N 119.300 0.1 1 27 15 15 TYR H H 9.338 0.01 1 28 15 15 TYR N N 118.330 0.1 1 29 17 17 ASP H H 7.786 0.01 1 30 17 17 ASP N N 110.377 0.1 1 31 18 18 SER H H 7.139 0.01 1 32 18 18 SER N N 114.458 0.1 1 33 19 19 ILE H H 8.608 0.01 1 34 19 19 ILE N N 125.310 0.1 1 35 20 20 THR H H 8.466 0.01 1 36 20 20 THR N N 124.513 0.1 1 37 21 21 VAL H H 9.066 0.01 1 38 21 21 VAL N N 119.163 0.1 1 39 22 22 SER H H 8.073 0.01 1 40 22 22 SER N N 116.087 0.1 1 41 23 23 ALA H H 8.657 0.01 1 42 23 23 ALA N N 125.384 0.1 1 43 24 24 GLY H H 8.747 0.01 1 44 24 24 GLY N N 112.943 0.1 1 45 25 25 GLU H H 8.116 0.01 1 46 25 25 GLU N N 123.106 0.1 1 47 26 26 ALA H H 8.497 0.01 1 48 26 26 ALA N N 127.440 0.1 1 49 27 27 VAL H H 8.862 0.01 1 50 27 27 VAL N N 121.845 0.1 1 51 28 28 GLU H H 8.449 0.01 1 52 28 28 GLU N N 126.497 0.1 1 53 29 29 PHE H H 9.379 0.01 1 54 29 29 PHE N N 127.468 0.1 1 55 30 30 THR H H 8.812 0.01 1 56 30 30 THR N N 118.141 0.1 1 57 31 31 LEU H H 9.252 0.01 1 58 31 31 LEU N N 129.938 0.1 1 59 32 32 VAL H H 8.74 0.01 1 60 32 32 VAL N N 130.266 0.1 1 61 33 33 GLY H H 8.289 0.01 1 62 33 33 GLY N N 112.151 0.1 1 63 34 34 GLU H H 7.97 0.01 1 64 34 34 GLU N N 113.881 0.1 1 65 35 35 THR H H 7.815 0.01 1 66 35 35 THR N N 119.095 0.1 1 67 36 36 GLY H H 8.189 0.01 1 68 36 36 GLY N N 111.062 0.1 1 69 37 37 HIS H H 6.176 0.01 1 70 37 37 HIS N N 117.243 0.1 1 71 38 38 ASN H H 10.378 0.01 1 72 38 38 ASN N N 123.951 0.1 1 73 39 39 ILE H H 5.998 0.01 1 74 39 39 ILE N N 112.582 0.1 1 75 40 40 VAL H H 8.607 0.01 1 76 40 40 VAL N N 125.166 0.1 1 77 41 41 PHE H H 8.023 0.01 1 78 41 41 PHE N N 121.638 0.1 1 79 42 42 ASP H H 8.777 0.01 1 80 42 42 ASP N N 121.863 0.1 1 81 43 43 ILE H H 8.568 0.01 1 82 43 43 ILE N N 123.923 0.1 1 83 45 45 ALA H H 8.602 0.01 1 84 45 45 ALA N N 126.517 0.1 1 85 46 46 GLY H H 8.751 0.01 1 86 46 46 GLY N N 109.931 0.1 1 87 47 47 ALA H H 7.432 0.01 1 88 47 47 ALA N N 123.059 0.1 1 89 49 49 GLY H H 8.864 0.01 1 90 49 49 GLY N N 110.658 0.1 1 91 50 50 THR H H 8.022 0.01 1 92 50 50 THR N N 111.834 0.1 1 93 51 51 VAL H H 6.927 0.01 1 94 51 51 VAL N N 123.744 0.1 1 95 52 52 ALA H H 8.217 0.01 1 96 52 52 ALA N N 121.648 0.1 1 97 53 53 SER H H 8.151 0.01 1 98 53 53 SER N N 111.567 0.1 1 99 54 54 GLU H H 7.655 0.01 1 100 54 54 GLU N N 124.614 0.1 1 101 55 55 LEU H H 8.352 0.01 1 102 55 55 LEU N N 119.620 0.1 1 103 56 56 LYS H H 8.105 0.01 1 104 56 56 LYS N N 121.472 0.1 1 105 57 57 ALA H H 7.725 0.01 1 106 57 57 ALA N N 120.516 0.1 1 107 58 58 ALA H H 7.166 0.01 1 108 58 58 ALA N N 120.976 0.1 1 109 59 59 SER H H 7.086 0.01 1 110 59 59 SER N N 107.932 0.1 1 111 60 60 MET H H 8.545 0.01 1 112 60 60 MET N N 123.473 0.1 1 113 61 61 ASP H H 8.471 0.01 1 114 61 61 ASP N N 120.239 0.1 1 115 62 62 GLU H H 8.367 0.01 1 116 62 62 GLU N N 122.728 0.1 1 117 63 63 ASN H H 8.481 0.01 1 118 63 63 ASN N N 114.163 0.1 1 119 64 64 ASP H H 7.65 0.01 1 120 64 64 ASP N N 121.815 0.1 1 121 65 65 LEU H H 7.986 0.01 1 122 65 65 LEU N N 118.377 0.1 1 123 66 66 LEU H H 8.891 0.01 1 124 66 66 LEU N N 121.722 0.1 1 125 67 67 SER H H 7.97 0.01 1 126 67 67 SER N N 115.484 0.1 1 127 68 68 GLU H H 8.67 0.01 1 128 68 68 GLU N N 117.979 0.1 1 129 69 69 ASP H H 7.723 0.01 1 130 69 69 ASP N N 114.806 0.1 1 131 70 70 GLU H H 7.221 0.01 1 132 70 70 GLU N N 119.705 0.1 1 133 72 72 SER H H 7.846 0.01 1 134 72 72 SER N N 113.749 0.1 1 135 73 73 PHE H H 8.986 0.01 1 136 73 73 PHE N N 124.938 0.1 1 137 74 74 LYS H H 7.54 0.01 1 138 74 74 LYS N N 127.183 0.1 1 139 75 75 ALA H H 8.729 0.01 1 140 75 75 ALA N N 125.605 0.1 1 141 76 76 LYS H H 8.361 0.01 1 142 76 76 LYS N N 122.270 0.1 1 143 77 77 VAL H H 8.8 0.01 1 144 77 77 VAL N N 128.000 0.1 1 145 78 78 SER H H 9.262 0.01 1 146 78 78 SER N N 122.661 0.1 1 147 79 79 THR H H 8.096 0.01 1 148 79 79 THR N N 123.249 0.1 1 149 81 81 GLY H H 8.575 0.01 1 150 81 81 GLY N N 110.060 0.1 1 151 82 82 THR H H 7.631 0.01 1 152 82 82 THR N N 114.907 0.1 1 153 83 83 TYR H H 9.617 0.01 1 154 83 83 TYR N N 127.823 0.1 1 155 84 84 THR H H 9.437 0.01 1 156 84 84 THR N N 115.794 0.1 1 157 85 85 PHE H H 7.966 0.01 1 158 85 85 PHE N N 118.681 0.1 1 159 86 86 TYR H H 9.026 0.01 1 160 86 86 TYR N N 117.404 0.1 1 161 87 87 CYS H H 7.39 0.01 1 162 87 87 CYS N N 122.197 0.1 1 163 88 88 THR H H 9.289 0.01 1 164 88 88 THR N N 123.948 0.1 1 165 90 90 HIS H H 7.777 0.01 1 166 90 90 HIS N N 116.316 0.1 1 167 91 91 LYS H H 7.835 0.01 1 168 91 91 LYS N N 128.642 0.1 1 169 92 92 SER H H 8.859 0.01 1 170 92 92 SER N N 113.942 0.1 1 171 93 93 ALA H H 7.479 0.01 1 172 93 93 ALA N N 124.214 0.1 1 173 94 94 ASN H H 8.146 0.01 1 174 94 94 ASN N N 113.231 0.1 1 175 95 95 MET H H 7.235 0.01 1 176 95 95 MET N N 119.335 0.1 1 177 96 96 LYS H H 7.409 0.01 1 178 96 96 LYS N N 125.827 0.1 1 179 97 97 GLY H H 8.051 0.01 1 180 97 97 GLY N N 110.438 0.1 1 181 98 98 THR H H 8.104 0.01 1 182 98 98 THR N N 113.617 0.1 1 183 99 99 LEU H H 9.631 0.01 1 184 99 99 LEU N N 128.793 0.1 1 185 100 100 THR H H 9.368 0.01 1 186 100 100 THR N N 125.808 0.1 1 187 101 101 VAL H H 9.278 0.01 1 188 101 101 VAL N N 128.464 0.1 1 189 102 102 LYS H H 8.791 0.01 1 190 102 102 LYS N N 133.268 0.1 1 stop_ save_