data_4363 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Sea Urchin (Strongylocentrotus purpuratus) Metallothionein MTA ; _BMRB_accession_number 4363 _BMRB_flat_file_name bmr4363.str _Entry_type original _Submission_date 1999-06-24 _Accession_date 1999-06-24 _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 Riek Roland . . 2 Precheur Benedicte . . 3 Wang Yunyuan . . 4 Mackay Elaine A. . 5 Wider Gerhard . . 6 Guntert Peter . . 7 Liu Aizhuo . . 8 Kaegi Jeremias H.R. . 9 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 8 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 285 "113Cd chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-10-08 original author . stop_ _Original_release_date 1999-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Riek, R., Precheur, B., Wang, Y., Mackay, E. A., Wider, G., Guntert, P., Liu, A., Kaegi, J. H. R.., and Wuthrich, K., "NMR Structure of the Sea Urchin (Strongylocentrotus purpuratus) Metallothionein MTA," J. Mol. Biol., 291,417-428 (1999). ; _Citation_title ; NMR Structure of the Sea Urchin (Strongylocentrotus purpuratus) Metallothionein MTA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99370086 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Riek Roland . . 2 Precheur Benedicte . . 3 Wang Yunyuan . . 4 Mackay Elaine A. . 5 Wider Gerhard . . 6 Guntert Peter . . 7 Liu Aizhuo . . 8 Kaegi Jeremias H.R. . 9 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 291 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 417 _Page_last 428 _Year 1999 _Details . save_ ################################## # Molecular system description # ################################## save_Metallothionein_MTA _Saveframe_category molecular_system _Mol_system_name 'Metallothionein MTA' _Abbreviation_common 'Metallothionein MTA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Metallothionein MTA' $MTA CdII-1 $CD CdII-2 $CD CdII-3 $CD CdII-4 $CD CdII-5 $CD CdII-6 $CD CdII-7 $CD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MTA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Metallothionein MTA' _Abbreviation_common 'Metallothionein MTA' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; PDVKCVCCTEGKECACFGQD CCVTGECCKDGTCCGICTNA ACKCANGCKCGSGCSCTEGN CAC ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 ASP 3 VAL 4 LYS 5 CYS 6 VAL 7 CYS 8 CYS 9 THR 10 GLU 11 GLY 12 LYS 13 GLU 14 CYS 15 ALA 16 CYS 17 PHE 18 GLY 19 GLN 20 ASP 21 CYS 22 CYS 23 VAL 24 THR 25 GLY 26 GLU 27 CYS 28 CYS 29 LYS 30 ASP 31 GLY 32 THR 33 CYS 34 CYS 35 GLY 36 ILE 37 CYS 38 THR 39 ASN 40 ALA 41 ALA 42 CYS 43 LYS 44 CYS 45 ALA 46 ASN 47 GLY 48 CYS 49 LYS 50 CYS 51 GLY 52 SER 53 GLY 54 CYS 55 SER 56 CYS 57 THR 58 GLU 59 GLY 60 ASN 61 CYS 62 ALA 63 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1QJK "Metallothionein Mta From Sea Urchin (Alpha Domain)" 57.14 36 100.00 100.00 3.13e-13 GB AAA30061 "metallothionein [Strongylocentrotus purpuratus]" 100.00 64 100.00 100.00 4.12e-30 REF NP_999742 "metallothionein-A [Strongylocentrotus purpuratus]" 100.00 64 100.00 100.00 4.12e-30 stop_ save_ ############# # Ligands # ############# save_CD _Saveframe_category ligand _Mol_type non-polymer _Name_common "CD (CADMIUM ION)" _BMRB_code . _PDB_code CD _Molecular_mass 112.411 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 14:32:25 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CD CD CD . 2 . ? 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 $MTA 'purple urchin' 7668 Eukaryota Metazoa Strongylocentrotus purpuratus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $MTA 'recombinant technology' . . . . . 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 $MTA 4 mM [U-113Cd] stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.1 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity+ _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details 'NOESY, TOCSY, E.COSY, COSY, [113Cd,1H]-HMQC' save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 288 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS Cd 113 'methyl protons' ppm 0.0 internal indirect . . . 0.221931730 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Metallothionein MTA' _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 ASP HA H 4.65 . 1 2 . 2 ASP HB2 H 2.66 . 2 3 . 3 VAL H H 8.03 . 1 4 . 3 VAL HA H 4.38 . 1 5 . 3 VAL HB H 2.06 . 1 6 . 3 VAL HG1 H 0.83 . 2 7 . 3 VAL HG2 H 0.78 . 2 8 . 4 LYS H H 7.38 . 1 9 . 4 LYS HA H 4.34 . 1 10 . 4 LYS HB2 H 1.78 . 2 11 . 4 LYS HB3 H 1.59 . 2 12 . 4 LYS HG2 H 1.35 . 2 13 . 4 LYS HG3 H 1.16 . 2 14 . 4 LYS HD2 H 1.47 . 1 15 . 4 LYS HD3 H 1.47 . 1 16 . 5 CYS H H 7.81 . 1 17 . 5 CYS HA H 4.91 . 1 18 . 5 CYS HB2 H 3.32 . 1 19 . 5 CYS HB3 H 2.85 . 1 20 . 6 VAL H H 9.68 . 1 21 . 6 VAL HA H 3.71 . 1 22 . 6 VAL HB H 2.23 . 1 23 . 6 VAL HG1 H 1.19 . 2 24 . 6 VAL HG2 H 0.94 . 2 25 . 7 CYS H H 7.67 . 1 26 . 7 CYS HA H 3.62 . 1 27 . 7 CYS HB2 H 3.07 . 1 28 . 7 CYS HB3 H 3.03 . 1 29 . 8 CYS H H 7.15 . 1 30 . 8 CYS HA H 4.22 . 1 31 . 8 CYS HB2 H 3.23 . 2 32 . 8 CYS HB3 H 2.65 . 2 33 . 9 THR H H 8.54 . 1 34 . 9 THR HA H 3.93 . 1 35 . 9 THR HB H 4.26 . 1 36 . 9 THR HG2 H 1.17 . 1 37 . 10 GLU H H 7.87 . 1 38 . 10 GLU HA H 4.25 . 1 39 . 10 GLU HB2 H 1.88 . 2 40 . 10 GLU HB3 H 2.16 . 2 41 . 10 GLU HG2 H 2.23 . 2 42 . 10 GLU HG3 H 2.44 . 2 43 . 11 GLY H H 7.63 . 1 44 . 11 GLY HA2 H 3.93 . 2 45 . 11 GLY HA3 H 3.80 . 2 46 . 12 LYS H H 8.25 . 1 47 . 12 LYS HA H 4.28 . 1 48 . 12 LYS HB2 H 1.86 . 2 49 . 12 LYS HB3 H 1.63 . 2 50 . 12 LYS HG2 H 1.36 . 1 51 . 12 LYS HG3 H 1.36 . 1 52 . 12 LYS HD2 H 1.58 . 1 53 . 12 LYS HD3 H 1.58 . 1 54 . 12 LYS HE2 H 2.93 . 1 55 . 12 LYS HE3 H 2.93 . 1 56 . 13 GLU H H 8.30 . 1 57 . 13 GLU HA H 3.88 . 1 58 . 13 GLU HB2 H 2.10 . 2 59 . 13 GLU HB3 H 2.12 . 2 60 . 13 GLU HG2 H 1.79 . 1 61 . 13 GLU HG3 H 1.79 . 1 62 . 14 CYS H H 8.40 . 1 63 . 14 CYS HA H 5.25 . 1 64 . 14 CYS HB2 H 2.58 . 1 65 . 14 CYS HB3 H 2.77 . 1 66 . 15 ALA H H 9.61 . 1 67 . 15 ALA HA H 4.22 . 1 68 . 15 ALA HB H 1.55 . 1 69 . 16 CYS H H 8.16 . 1 70 . 16 CYS HA H 4.70 . 1 71 . 16 CYS HB2 H 3.03 . 2 72 . 16 CYS HB3 H 2.45 . 2 73 . 17 PHE H H 6.95 . 1 74 . 17 PHE HA H 4.09 . 1 75 . 17 PHE HB2 H 3.33 . 1 76 . 17 PHE HB3 H 2.78 . 1 77 . 17 PHE HD1 H 7.33 . 1 78 . 17 PHE HD2 H 7.33 . 1 79 . 17 PHE HE1 H 7.26 . 1 80 . 17 PHE HE2 H 7.26 . 1 81 . 18 GLY H H 8.36 . 1 82 . 18 GLY HA2 H 3.78 . 2 83 . 18 GLY HA3 H 3.10 . 2 84 . 19 GLN H H 7.82 . 1 85 . 19 GLN HA H 4.55 . 1 86 . 19 GLN HB2 H 2.79 . 1 87 . 19 GLN HB3 H 2.41 . 1 88 . 19 GLN HG2 H 2.20 . 1 89 . 19 GLN HG3 H 2.20 . 1 90 . 19 GLN HE21 H 7.40 . 2 91 . 19 GLN HE22 H 6.91 . 2 92 . 20 ASP H H 9.20 . 1 93 . 20 ASP HA H 4.30 . 1 94 . 20 ASP HB2 H 2.67 . 1 95 . 20 ASP HB3 H 2.67 . 1 96 . 21 CYS H H 7.99 . 1 97 . 21 CYS HA H 4.51 . 1 98 . 21 CYS HB2 H 2.63 . 1 99 . 21 CYS HB3 H 3.14 . 1 100 . 22 CYS H H 7.45 . 1 101 . 22 CYS HA H 4.15 . 1 102 . 22 CYS HB2 H 3.07 . 2 103 . 22 CYS HB3 H 3.19 . 2 104 . 23 VAL H H 7.54 . 1 105 . 23 VAL HA H 3.71 . 1 106 . 23 VAL HB H 2.46 . 1 107 . 23 VAL HG1 H 0.99 . 2 108 . 23 VAL HG2 H 0.92 . 2 109 . 24 THR H H 7.73 . 1 110 . 24 THR HA H 4.10 . 1 111 . 24 THR HB H 4.37 . 1 112 . 24 THR HG2 H 1.26 . 1 113 . 25 GLY H H 8.29 . 1 114 . 25 GLY HA2 H 4.13 . 2 115 . 25 GLY HA3 H 3.22 . 2 116 . 26 GLU H H 8.54 . 1 117 . 26 GLU HA H 4.00 . 1 118 . 26 GLU HB2 H 1.89 . 2 119 . 26 GLU HB3 H 2.03 . 2 120 . 26 GLU HG2 H 2.21 . 1 121 . 26 GLU HG3 H 2.21 . 1 122 . 27 CYS H H 7.45 . 1 123 . 27 CYS HA H 4.57 . 1 124 . 27 CYS HB2 H 3.61 . 2 125 . 27 CYS HB3 H 3.06 . 2 126 . 28 CYS H H 7.49 . 1 127 . 28 CYS HA H 4.59 . 1 128 . 28 CYS HB2 H 3.32 . 2 129 . 28 CYS HB3 H 2.93 . 2 130 . 29 LYS H H 7.58 . 1 131 . 29 LYS HA H 4.18 . 1 132 . 29 LYS HB2 H 1.82 . 2 133 . 29 LYS HB3 H 1.72 . 2 134 . 29 LYS HG2 H 1.38 . 2 135 . 29 LYS HG3 H 1.34 . 2 136 . 30 ASP H H 8.75 . 1 137 . 30 ASP HA H 4.69 . 1 138 . 30 ASP HB2 H 2.85 . 2 139 . 30 ASP HB3 H 2.59 . 2 140 . 31 GLY H H 8.11 . 1 141 . 31 GLY HA2 H 4.19 . 2 142 . 31 GLY HA3 H 3.74 . 2 143 . 32 THR H H 7.70 . 1 144 . 32 THR HA H 4.70 . 1 145 . 32 THR HB H 4.11 . 1 146 . 32 THR HG2 H 1.04 . 1 147 . 33 CYS H H 8.51 . 1 148 . 33 CYS HA H 4.54 . 1 149 . 33 CYS HB2 H 3.40 . 2 150 . 33 CYS HB3 H 2.75 . 2 151 . 34 CYS H H 8.64 . 1 152 . 34 CYS HA H 4.40 . 1 153 . 34 CYS HB2 H 3.31 . 1 154 . 34 CYS HB3 H 3.31 . 1 155 . 35 GLY H H 8.55 . 1 156 . 35 GLY HA2 H 3.86 . 1 157 . 35 GLY HA3 H 3.86 . 1 158 . 36 ILE H H 7.78 . 1 159 . 36 ILE HA H 4.25 . 1 160 . 36 ILE HB H 1.81 . 1 161 . 36 ILE HG2 H 0.81 . 1 162 . 36 ILE HG12 H 1.35 . 2 163 . 36 ILE HG13 H 1.13 . 2 164 . 36 ILE HD1 H 0.76 . 1 165 . 37 CYS H H 8.48 . 1 166 . 37 CYS HA H 4.28 . 1 167 . 37 CYS HB2 H 3.04 . 1 168 . 37 CYS HB3 H 2.68 . 1 169 . 38 THR H H 8.57 . 1 170 . 38 THR HA H 4.54 . 1 171 . 38 THR HB H 4.38 . 1 172 . 38 THR HG2 H 1.15 . 1 173 . 39 ASN H H 9.54 . 1 174 . 39 ASN HA H 4.53 . 1 175 . 39 ASN HB2 H 2.82 . 1 176 . 39 ASN HB3 H 3.53 . 1 177 . 39 ASN HD21 H 7.80 . 2 178 . 39 ASN HD22 H 7.03 . 2 179 . 40 ALA H H 9.21 . 1 180 . 40 ALA HA H 4.09 . 1 181 . 40 ALA HB H 1.43 . 1 182 . 41 ALA H H 8.03 . 1 183 . 41 ALA HA H 4.03 . 1 184 . 41 ALA HB H 1.00 . 1 185 . 42 CYS H H 7.22 . 1 186 . 42 CYS HA H 4.91 . 1 187 . 42 CYS HB2 H 2.85 . 2 188 . 42 CYS HB3 H 3.98 . 2 189 . 43 LYS H H 8.53 . 1 190 . 43 LYS HA H 4.54 . 1 191 . 43 LYS HB2 H 1.83 . 1 192 . 43 LYS HB3 H 1.83 . 1 193 . 43 LYS HG2 H 1.30 . 1 194 . 43 LYS HG3 H 1.30 . 1 195 . 43 LYS HD2 H 1.66 . 1 196 . 43 LYS HD3 H 1.66 . 1 197 . 43 LYS HE2 H 2.95 . 1 198 . 43 LYS HE3 H 2.95 . 1 199 . 44 CYS H H 8.10 . 1 200 . 44 CYS HA H 4.24 . 1 201 . 44 CYS HB2 H 2.86 . 1 202 . 44 CYS HB3 H 3.07 . 1 203 . 45 ALA H H 8.57 . 1 204 . 45 ALA HA H 4.45 . 1 205 . 45 ALA HB H 1.38 . 1 206 . 46 ASN H H 8.53 . 1 207 . 46 ASN HA H 4.36 . 1 208 . 46 ASN HB2 H 2.69 . 1 209 . 46 ASN HB3 H 2.69 . 1 210 . 46 ASN HD21 H 6.99 . 2 211 . 46 ASN HD22 H 7.69 . 2 212 . 47 GLY H H 8.93 . 1 213 . 47 GLY HA2 H 4.10 . 2 214 . 47 GLY HA3 H 3.67 . 2 215 . 48 CYS H H 7.50 . 1 216 . 48 CYS HA H 4.07 . 1 217 . 48 CYS HB2 H 3.33 . 2 218 . 48 CYS HB3 H 3.04 . 2 219 . 49 LYS H H 8.71 . 1 220 . 49 LYS HA H 4.53 . 1 221 . 49 LYS HB2 H 2.08 . 1 222 . 49 LYS HB3 H 1.79 . 1 223 . 49 LYS HG2 H 1.51 . 1 224 . 49 LYS HG3 H 1.51 . 1 225 . 49 LYS HD2 H 1.67 . 1 226 . 49 LYS HD3 H 1.67 . 1 227 . 49 LYS HE2 H 3.02 . 1 228 . 49 LYS HE3 H 3.02 . 1 229 . 50 CYS H H 8.52 . 1 230 . 50 CYS HA H 4.40 . 1 231 . 50 CYS HB2 H 3.10 . 1 232 . 50 CYS HB3 H 3.39 . 1 233 . 51 GLY H H 8.26 . 1 234 . 51 GLY HA2 H 3.80 . 2 235 . 51 GLY HA3 H 3.72 . 2 236 . 52 SER H H 7.94 . 1 237 . 52 SER HA H 4.34 . 1 238 . 52 SER HB2 H 3.92 . 1 239 . 52 SER HB3 H 3.92 . 1 240 . 53 GLY H H 8.30 . 1 241 . 53 GLY HA2 H 3.87 . 2 242 . 53 GLY HA3 H 3.77 . 2 243 . 54 CYS H H 7.95 . 1 244 . 54 CYS HA H 4.20 . 1 245 . 54 CYS HB2 H 3.09 . 2 246 . 54 CYS HB3 H 2.89 . 2 247 . 55 SER H H 8.92 . 1 248 . 55 SER HA H 4.68 . 1 249 . 55 SER HB2 H 3.77 . 2 250 . 55 SER HB3 H 4.05 . 2 251 . 56 CYS H H 8.31 . 1 252 . 56 CYS HA H 4.19 . 1 253 . 56 CYS HB2 H 2.68 . 1 254 . 56 CYS HB3 H 2.68 . 1 255 . 57 THR H H 7.30 . 1 256 . 57 THR HA H 4.60 . 1 257 . 57 THR HB H 4.29 . 1 258 . 57 THR HG2 H 1.15 . 1 259 . 57 THR HG1 H 5.82 . 1 260 . 58 GLU H H 8.71 . 1 261 . 58 GLU HA H 3.90 . 1 262 . 58 GLU HB2 H 1.88 . 1 263 . 58 GLU HB3 H 1.97 . 1 264 . 58 GLU HG2 H 2.17 . 1 265 . 58 GLU HG3 H 2.17 . 1 266 . 59 GLY H H 9.09 . 1 267 . 59 GLY HA2 H 4.12 . 2 268 . 59 GLY HA3 H 3.69 . 2 269 . 60 ASN H H 8.69 . 1 270 . 60 ASN HA H 4.87 . 1 271 . 60 ASN HB2 H 2.68 . 2 272 . 60 ASN HB3 H 2.40 . 2 273 . 60 ASN HD21 H 6.78 . 2 274 . 60 ASN HD22 H 7.10 . 2 275 . 61 CYS H H 8.52 . 1 276 . 61 CYS HA H 4.99 . 1 277 . 61 CYS HB2 H 3.06 . 1 278 . 61 CYS HB3 H 2.95 . 1 279 . 62 ALA H H 9.42 . 1 280 . 62 ALA HA H 4.60 . 1 281 . 62 ALA HB H 1.40 . 1 282 . 63 CYS H H 8.85 . 1 283 . 63 CYS HA H 3.90 . 1 284 . 63 CYS HB2 H 3.25 . 1 285 . 63 CYS HB3 H 2.94 . 1 stop_ save_ save_CDII-1_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CdII-1 _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 . 1 CD CD Cd 691 . 1 stop_ save_ save_CDII-2_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CdII-2 _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 . 1 CD CD Cd 672 . 1 stop_ save_ save_CDII-3_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CdII-3 _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 . 1 CD CD Cd 662 . 1 stop_ save_ save_CDII-4_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CdII-4 _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 . 1 CD CD Cd 643 . 1 stop_ save_ save_CDII-5_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CdII-5 _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 . 1 CD CD Cd 634 . 1 stop_ save_ save_CDII-6_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CdII-6 _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 . 1 CD CD Cd 632 . 1 stop_ save_ save_CDII-7_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name CdII-7 _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 . 1 CD CD Cd 605 . 1 stop_ save_