data_39 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H-NMR assignments in rat-liver metallothionein-2 ; _BMRB_accession_number 39 _BMRB_flat_file_name bmr39.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Worgotter Erich . . 2 Wagner Gerhard . . 3 Vasak Milan . . 4 Kagi Jeremias H.R. . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 220 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-10 revision BMRB 'Complete natural source information' 2008-07-10 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 2008-03-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Worgotter, Erich, Wagner, Gerhard, Vasak, Milan, Kagi, Jeremias H.R., Wuthrich, Kurt, "Sequence-specific 1H-NMR assignments in rat-liver metallothionein-2," Eur. J. Biochem. 167, 457-466 (1987). ; _Citation_title 'Sequence-specific 1H-NMR assignments in rat-liver metallothionein-2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Worgotter Erich . . 2 Wagner Gerhard . . 3 Vasak Milan . . 4 Kagi Jeremias H.R. . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 167 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 457 _Page_last 466 _Year 1987 _Details . save_ ################################## # Molecular system description # ################################## save_system_metallothionein-2 _Saveframe_category molecular_system _Mol_system_name metallothionein-2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label metallothionein-2 $metallothionein-2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_metallothionein-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common metallothionein-2 _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; XMDPNCSCATDGSCSCAGSC KCKQCKKTSCKKSCCSCCPV GCAKCSQGCICKEASDKCSC CA ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 MET 3 ASP 4 PRO 5 ASN 6 CYS 7 SER 8 CYS 9 ALA 10 THR 11 ASP 12 GLY 13 SER 14 CYS 15 SER 16 CYS 17 ALA 18 GLY 19 SER 20 CYS 21 LYS 22 CYS 23 LYS 24 GLN 25 CYS 26 LYS 27 LYS 28 THR 29 SER 30 CYS 31 LYS 32 LYS 33 SER 34 CYS 35 CYS 36 SER 37 CYS 38 CYS 39 PRO 40 VAL 41 GLY 42 CYS 43 ALA 44 LYS 45 CYS 46 SER 47 GLN 48 GLY 49 CYS 50 ILE 51 CYS 52 LYS 53 GLU 54 ALA 55 SER 56 ASP 57 LYS 58 CYS 59 SER 60 CYS 61 CYS 62 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 4MT2 "Comparison Of The Nmr Solution Structure And The X-ray Crystal Structure Of Rat Metallothionein-2" 98.39 62 98.36 98.36 5.59e-26 GB AAA41640 "metallothionein 2 [Rattus norvegicus]" 98.39 61 98.36 98.36 5.46e-26 GB AAI68768 "Mt2A protein [Rattus norvegicus]" 98.39 61 98.36 98.36 5.46e-26 PRF 1615345A "metallothionein II" 98.39 61 98.36 98.36 5.46e-26 REF NP_001131036 "metallothionein 2A [Rattus norvegicus]" 98.39 61 98.36 98.36 5.46e-26 SP P04355 "RecName: Full=Metallothionein-2; Short=MT-2; AltName: Full=Metallothionein-II; Short=MT-II" 98.39 61 98.36 98.36 5.46e-26 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ ############# # Ligands # ############# save_ACE _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ACETYL GROUP' _Molecular_mass 44.053 _Details . _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 _Strain _Tissue $metallothionein-2 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus generic liver 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 $metallothionein-2 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . na temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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 TSP H . . ppm 0 . . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name metallothionein-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 ACE H21 H 2.05 . 1 2 . 1 ACE H22 H 2.05 . 1 3 . 1 ACE H23 H 2.05 . 1 4 . 2 MET H H 8.32 . 1 5 . 2 MET HA H 4.43 . 1 6 . 2 MET HB2 H 2.07 . 2 7 . 2 MET HB3 H 1.95 . 2 8 . 2 MET HG2 H 2.59 . 1 9 . 2 MET HG3 H 2.59 . 1 10 . 2 MET HE H 2.11 . 1 11 . 3 ASP HA H 4.92 . 1 12 . 3 ASP HB2 H 2.6 . 2 13 . 3 ASP HB3 H 3.18 . 2 14 . 4 PRO HA H 4.4 . 1 15 . 4 PRO HB2 H 1.95 . 2 16 . 4 PRO HB3 H 2.33 . 2 17 . 4 PRO HG2 H 1.95 . 2 18 . 4 PRO HG3 H 2.05 . 2 19 . 4 PRO HD2 H 3.9 . 1 20 . 4 PRO HD3 H 3.9 . 1 21 . 5 ASN HA H 4.74 . 1 22 . 5 ASN HB2 H 2.78 . 2 23 . 5 ASN HB3 H 2.95 . 2 24 . 5 ASN HD21 H 7.07 . 2 25 . 5 ASN HD22 H 8 . 2 26 . 6 CYS H H 7.53 . 1 27 . 6 CYS HA H 5.36 . 1 28 . 6 CYS HB2 H 3.36 . 2 29 . 6 CYS HB3 H 2.87 . 2 30 . 7 SER H H 8.7 . 1 31 . 7 SER HA H 4.8 . 1 32 . 7 SER HB2 H 3.9 . 2 33 . 7 SER HB3 H 4.19 . 2 34 . 8 CYS H H 8.52 . 1 35 . 8 CYS HA H 4.27 . 1 36 . 8 CYS HB2 H 3.04 . 2 37 . 8 CYS HB3 H 2.9 . 2 38 . 9 ALA H H 8.76 . 1 39 . 9 ALA HA H 4.48 . 1 40 . 9 ALA HB H 1.49 . 1 41 . 10 THR HA H 4.45 . 1 42 . 10 THR HB H 4.54 . 1 43 . 10 THR HG2 H 1.24 . 1 44 . 11 ASP H H 7.96 . 1 45 . 11 ASP HA H 4.67 . 1 46 . 11 ASP HB2 H 2.68 . 2 47 . 11 ASP HB3 H 2.99 . 2 48 . 12 GLY H H 8.4 . 1 49 . 12 GLY HA2 H 3.89 . 2 50 . 12 GLY HA3 H 4.26 . 2 51 . 13 SER H H 8.16 . 1 52 . 13 SER HA H 4.42 . 1 53 . 13 SER HB2 H 3.81 . 2 54 . 13 SER HB3 H 3.95 . 2 55 . 14 CYS H H 8.1 . 1 56 . 14 CYS HA H 4.45 . 1 57 . 15 SER HA H 4.78 . 1 58 . 16 CYS H H 8.6 . 1 59 . 16 CYS HA H 4.41 . 1 60 . 16 CYS HB2 H 3.32 . 2 61 . 16 CYS HB3 H 3.05 . 2 62 . 17 ALA H H 8.1 . 1 63 . 17 ALA HA H 4.12 . 1 64 . 17 ALA HB H 1.4 . 1 65 . 18 GLY HA2 H 3.86 . 2 66 . 18 GLY HA3 H 4.14 . 2 67 . 19 SER HA H 4.55 . 1 68 . 20 CYS H H 8.22 . 1 69 . 20 CYS HA H 4.34 . 1 70 . 20 CYS HB2 H 3.14 . 2 71 . 20 CYS HB3 H 2.95 . 2 72 . 21 LYS H H 9.04 . 1 73 . 21 LYS HA H 4.66 . 1 74 . 21 LYS HB2 H 1.78 . 2 75 . 21 LYS HB3 H 2.12 . 2 76 . 22 CYS H H 8.62 . 1 77 . 22 CYS HA H 4.05 . 1 78 . 22 CYS HB2 H 3.65 . 2 79 . 22 CYS HB3 H 3 . 2 80 . 23 LYS HA H 4.12 . 1 81 . 24 GLN H H 8.89 . 1 82 . 24 GLN HA H 4.39 . 1 83 . 24 GLN HB2 H 1.78 . 2 84 . 24 GLN HB3 H 1.95 . 2 85 . 24 GLN HG2 H 2.21 . 1 86 . 24 GLN HG3 H 2.21 . 1 87 . 24 GLN HE21 H 6.9 . 2 88 . 24 GLN HE22 H 7.6 . 2 89 . 25 CYS H H 8.87 . 1 90 . 25 CYS HA H 4.24 . 1 91 . 25 CYS HB2 H 2.86 . 2 92 . 25 CYS HB3 H 3.08 . 2 93 . 26 LYS H H 9.41 . 1 94 . 26 LYS HA H 4.38 . 1 95 . 27 LYS H H 8.61 . 1 96 . 27 LYS HA H 4.22 . 1 97 . 27 LYS HB2 H 3.02 . 2 98 . 27 LYS HB3 H 3.17 . 2 99 . 28 THR HA H 4.04 . 1 100 . 28 THR HB H 4.3 . 1 101 . 28 THR HG2 H 1.32 . 1 102 . 29 SER HA H 4.25 . 1 103 . 29 SER HB2 H 3.94 . 2 104 . 29 SER HB3 H 4.04 . 2 105 . 30 CYS H H 7.4 . 1 106 . 30 CYS HA H 4.39 . 1 107 . 30 CYS HB2 H 2.86 . 2 108 . 30 CYS HB3 H 3.11 . 2 109 . 31 LYS H H 7.58 . 1 110 . 31 LYS HA H 4.36 . 1 111 . 32 LYS H H 8.33 . 1 112 . 32 LYS HA H 4.52 . 1 113 . 33 SER HA H 4.45 . 1 114 . 33 SER HB2 H 3.93 . 2 115 . 33 SER HB3 H 4.05 . 2 116 . 34 CYS H H 8.19 . 1 117 . 34 CYS HA H 4.47 . 1 118 . 34 CYS HB2 H 3.15 . 2 119 . 34 CYS HB3 H 3.29 . 2 120 . 35 CYS H H 8.33 . 1 121 . 35 CYS HA H 5.09 . 1 122 . 36 SER HA H 4.42 . 1 123 . 36 SER HB2 H 3.88 . 2 124 . 36 SER HB3 H 4 . 2 125 . 37 CYS H H 8.55 . 1 126 . 37 CYS HA H 4.53 . 1 127 . 37 CYS HB2 H 2.83 . 2 128 . 37 CYS HB3 H 3.23 . 2 129 . 38 CYS H H 7.26 . 1 130 . 38 CYS HA H 5.16 . 1 131 . 39 PRO HA H 4.71 . 1 132 . 39 PRO HB2 H 2.07 . 2 133 . 39 PRO HB3 H 2.33 . 2 134 . 39 PRO HG2 H 1.86 . 2 135 . 39 PRO HG3 H 2.09 . 2 136 . 39 PRO HD2 H 3.78 . 2 137 . 39 PRO HD3 H 3.83 . 2 138 . 40 VAL H H 8.49 . 1 139 . 40 VAL HA H 3.82 . 1 140 . 40 VAL HB H 1.95 . 1 141 . 40 VAL HG1 H .92 . 2 142 . 40 VAL HG2 H .98 . 2 143 . 41 GLY H H 8.88 . 1 144 . 41 GLY HA2 H 3.67 . 2 145 . 41 GLY HA3 H 4.1 . 2 146 . 42 CYS H H 7.07 . 1 147 . 42 CYS HA H 4.08 . 1 148 . 43 ALA H H 9.34 . 1 149 . 43 ALA HA H 4.17 . 1 150 . 43 ALA HB H 1.58 . 1 151 . 44 LYS H H 8.37 . 1 152 . 44 LYS HA H 4.23 . 1 153 . 45 CYS H H 7.69 . 1 154 . 45 CYS HA H 4.7 . 1 155 . 45 CYS HB2 H 2.65 . 2 156 . 45 CYS HB3 H 3.77 . 2 157 . 46 SER H H 7.36 . 1 158 . 46 SER HA H 4.18 . 1 159 . 47 GLN H H 8.25 . 1 160 . 47 GLN HA H 4.63 . 1 161 . 47 GLN HB2 H 2.44 . 2 162 . 47 GLN HB3 H 1.94 . 2 163 . 47 GLN HG2 H 2.35 . 1 164 . 47 GLN HG3 H 2.35 . 1 165 . 47 GLN HE21 H 6.93 . 2 166 . 47 GLN HE22 H 7.62 . 2 167 . 48 GLY H H 7.39 . 1 168 . 48 GLY HA2 H 3.62 . 2 169 . 48 GLY HA3 H 4.4 . 2 170 . 49 CYS H H 8.77 . 1 171 . 49 CYS HA H 4.36 . 1 172 . 49 CYS HB2 H 2.91 . 2 173 . 49 CYS HB3 H 2.98 . 2 174 . 50 ILE H H 7.21 . 1 175 . 50 ILE HA H 4.69 . 1 176 . 50 ILE HB H 2.26 . 1 177 . 50 ILE HG12 H 1.03 . 2 178 . 50 ILE HG13 H 1.44 . 2 179 . 50 ILE HG2 H 1.05 . 1 180 . 50 ILE HD1 H .96 . 1 181 . 51 CYS H H 9.15 . 1 182 . 51 CYS HA H 4.42 . 1 183 . 51 CYS HB2 H 2.73 . 2 184 . 51 CYS HB3 H 3.1 . 2 185 . 52 LYS H H 8.44 . 1 186 . 52 LYS HA H 4.24 . 1 187 . 53 GLU H H 8.39 . 1 188 . 53 GLU HA H 4.32 . 1 189 . 53 GLU HB2 H 2.02 . 2 190 . 53 GLU HB3 H 2.11 . 2 191 . 53 GLU HG2 H 2.27 . 1 192 . 53 GLU HG3 H 2.27 . 1 193 . 54 ALA H H 8.33 . 1 194 . 54 ALA HA H 4.45 . 1 195 . 54 ALA HB H 1.44 . 1 196 . 55 SER H H 8.09 . 1 197 . 55 SER HA H 4.64 . 1 198 . 55 SER HB2 H 3.85 . 2 199 . 55 SER HB3 H 3.93 . 2 200 . 56 ASP HA H 4.42 . 1 201 . 56 ASP HB2 H 2.73 . 1 202 . 56 ASP HB3 H 2.73 . 1 203 . 57 LYS H H 7.83 . 1 204 . 57 LYS HA H 4.68 . 1 205 . 57 LYS HB2 H 1.73 . 2 206 . 57 LYS HB3 H 1.82 . 2 207 . 58 CYS H H 8.46 . 1 208 . 58 CYS HA H 5.18 . 1 209 . 59 SER HA H 4.67 . 1 210 . 59 SER HB2 H 3.91 . 2 211 . 59 SER HB3 H 3.99 . 2 212 . 60 CYS H H 8.44 . 1 213 . 60 CYS HA H 4.6 . 1 214 . 61 CYS H H 7.72 . 1 215 . 61 CYS HA H 4.74 . 1 216 . 61 CYS HB2 H 2.66 . 2 217 . 61 CYS HB3 H 3.14 . 2 218 . 62 ALA H H 7.18 . 1 219 . 62 ALA HA H 4.13 . 1 220 . 62 ALA HB H 1.41 . 1 stop_ save_