data_10232 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C2H2 type zinc finger (region 796-828) of human Zinc finger protein 95 homolog ; _BMRB_accession_number 10232 _BMRB_flat_file_name bmr10232.str _Entry_type new _Submission_date 2008-08-19 _Accession_date 2008-08-20 _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 Tochio N. . . 2 Tomizawa T. . . 3 Abe H. . . 4 Saito K. . . 5 Li H. . . 6 Sato M. . . 7 Koshiba S. . . 8 Kobayashi N. . . 9 Kigawa T. . . 10 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 226 "13C chemical shifts" 163 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-19 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the C2H2 type zinc finger (region 796-828) of human Zinc finger protein 95 homolog ; _Citation_status 'in preparation' _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 Tochio N. . . 2 Tomizawa T. . . 3 Abe H. . . 4 Saito K. . . 5 Li H. . . 6 Sato M. . . 7 Koshiba S. . . 8 Kobayashi N. . . 9 Kigawa T. . . 10 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Zinc finger protein 95 homolog' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label zf-C2H2 $entity_1 'ZINC ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common zf-C2H2 _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GSSGSSGTGEKPFQCKECGM NFSWSCSLFKHLRSHERTDP SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 GLY 10 GLU 11 LYS 12 PRO 13 PHE 14 GLN 15 CYS 16 LYS 17 GLU 18 CYS 19 GLY 20 MET 21 ASN 22 PHE 23 SER 24 TRP 25 SER 26 CYS 27 SER 28 LEU 29 PHE 30 LYS 31 HIS 32 LEU 33 ARG 34 SER 35 HIS 36 GLU 37 ARG 38 THR 39 ASP 40 PRO 41 SER 42 GLY 43 PRO 44 SER 45 SER 46 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2EN3 "Solution Structure Of The C2h2 Type Zinc Finger (Region 796- 828) Of Human Zinc Finger Protein 95 Homolog" 100.00 46 100.00 100.00 3.44e-23 DBJ BAM63490 "zinc finger protein with KRAB and SCAN domains 5, partial [Macaca fascicularis]" 71.74 72 100.00 100.00 7.82e-16 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination zf-C2H2 15 CYS SG 'ZINC ION' . . ZN single coordination zf-C2H2 18 CYS SG 'ZINC ION' . . ZN single coordination zf-C2H2 31 HIS NE2 'ZINC ION' . . ZN single coordination zf-C2H2 35 HIS NE2 'ZINC ION' . . ZN stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name zf-C2H2 15 CYS HG zf-C2H2 18 CYS HG zf-C2H2 31 HIS HE2 zf-C2H2 35 HIS HE2 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens 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 $entity_1 'cell free synthesis' . . . . plasmid P061225-16 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 $entity_1 1.0 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . ZnCl2 0.05 mM . IDA 1 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRVIEW _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.9820 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guentert, P.' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name zf-C2H2 _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 4 4 GLY HA2 H 4.452 0.030 1 2 4 4 GLY HA3 H 4.452 0.030 1 3 4 4 GLY C C 177.372 0.300 1 4 5 5 SER H H 8.514 0.030 1 5 5 5 SER HA H 4.517 0.030 1 6 5 5 SER HB2 H 3.898 0.030 1 7 5 5 SER HB3 H 3.898 0.030 1 8 5 5 SER C C 174.470 0.300 1 9 5 5 SER CA C 58.246 0.300 1 10 5 5 SER CB C 63.845 0.300 1 11 5 5 SER N N 116.459 0.300 1 12 6 6 SER C C 173.892 0.300 1 13 6 6 SER CA C 58.410 0.300 1 14 6 6 SER CB C 64.048 0.300 1 15 6 6 SER N N 118.058 0.300 1 16 7 7 GLY HA2 H 4.032 0.030 1 17 7 7 GLY HA3 H 4.032 0.030 1 18 7 7 GLY C C 174.503 0.300 1 19 7 7 GLY CA C 45.426 0.300 1 20 7 7 GLY N N 117.426 0.300 1 21 8 8 THR H H 8.134 0.030 1 22 8 8 THR HA H 4.361 0.030 1 23 8 8 THR HB H 4.289 0.030 1 24 8 8 THR HG2 H 1.176 0.030 1 25 8 8 THR C C 175.191 0.300 1 26 8 8 THR CA C 61.847 0.300 1 27 8 8 THR CB C 69.840 0.300 1 28 8 8 THR CG2 C 21.631 0.300 1 29 8 8 THR N N 112.760 0.300 1 30 9 9 GLY H H 8.413 0.030 1 31 9 9 GLY HA2 H 3.947 0.030 2 32 9 9 GLY HA3 H 3.900 0.030 2 33 9 9 GLY C C 174.023 0.300 1 34 9 9 GLY CA C 45.259 0.300 1 35 9 9 GLY N N 110.903 0.300 1 36 10 10 GLU H H 8.200 0.030 1 37 10 10 GLU HA H 4.168 0.030 1 38 10 10 GLU HB2 H 1.944 0.030 2 39 10 10 GLU HB3 H 1.881 0.030 2 40 10 10 GLU HG2 H 2.177 0.030 1 41 10 10 GLU HG3 H 2.177 0.030 1 42 10 10 GLU C C 176.430 0.300 1 43 10 10 GLU CA C 56.773 0.300 1 44 10 10 GLU CB C 30.405 0.300 1 45 10 10 GLU CG C 36.254 0.300 1 46 10 10 GLU N N 120.140 0.300 1 47 11 11 LYS H H 8.325 0.030 1 48 11 11 LYS HA H 4.496 0.030 1 49 11 11 LYS HB2 H 1.575 0.030 2 50 11 11 LYS HB3 H 1.458 0.030 2 51 11 11 LYS HD2 H 1.461 0.030 1 52 11 11 LYS HD3 H 1.461 0.030 1 53 11 11 LYS HE2 H 2.871 0.030 1 54 11 11 LYS HE3 H 2.871 0.030 1 55 11 11 LYS HG2 H 1.279 0.030 2 56 11 11 LYS HG3 H 1.201 0.030 2 57 11 11 LYS C C 174.166 0.300 1 58 11 11 LYS CA C 53.920 0.300 1 59 11 11 LYS CB C 33.107 0.300 1 60 11 11 LYS CD C 29.436 0.300 1 61 11 11 LYS CE C 42.284 0.300 1 62 11 11 LYS CG C 24.672 0.300 1 63 11 11 LYS N N 122.011 0.300 1 64 12 12 PRO HA H 4.242 0.030 1 65 12 12 PRO HB2 H 1.960 0.030 2 66 12 12 PRO HB3 H 1.290 0.030 2 67 12 12 PRO HD2 H 3.611 0.030 2 68 12 12 PRO HD3 H 3.564 0.030 2 69 12 12 PRO HG2 H 1.766 0.030 2 70 12 12 PRO HG3 H 1.542 0.030 2 71 12 12 PRO C C 176.359 0.300 1 72 12 12 PRO CA C 63.623 0.300 1 73 12 12 PRO CB C 32.138 0.300 1 74 12 12 PRO CD C 50.326 0.300 1 75 12 12 PRO CG C 26.524 0.300 1 76 13 13 PHE H H 7.984 0.030 1 77 13 13 PHE HA H 4.695 0.030 1 78 13 13 PHE HB2 H 3.035 0.030 2 79 13 13 PHE HB3 H 2.923 0.030 2 80 13 13 PHE HD1 H 7.102 0.030 1 81 13 13 PHE HD2 H 7.102 0.030 1 82 13 13 PHE HE1 H 7.428 0.030 1 83 13 13 PHE HE2 H 7.428 0.030 1 84 13 13 PHE HZ H 7.408 0.030 1 85 13 13 PHE C C 174.248 0.300 1 86 13 13 PHE CA C 56.993 0.300 1 87 13 13 PHE CB C 39.591 0.300 1 88 13 13 PHE CD1 C 131.701 0.300 1 89 13 13 PHE CD2 C 131.701 0.300 1 90 13 13 PHE CE1 C 131.726 0.300 1 91 13 13 PHE CE2 C 131.726 0.300 1 92 13 13 PHE CZ C 130.037 0.300 1 93 13 13 PHE N N 118.237 0.300 1 94 14 14 GLN H H 8.591 0.030 1 95 14 14 GLN HA H 5.175 0.030 1 96 14 14 GLN HB2 H 1.905 0.030 2 97 14 14 GLN HB3 H 1.860 0.030 2 98 14 14 GLN HE21 H 7.719 0.030 2 99 14 14 GLN HE22 H 6.742 0.030 2 100 14 14 GLN HG2 H 2.095 0.030 2 101 14 14 GLN HG3 H 1.948 0.030 2 102 14 14 GLN C C 174.744 0.300 1 103 14 14 GLN CA C 54.668 0.300 1 104 14 14 GLN CB C 32.675 0.300 1 105 14 14 GLN CG C 34.148 0.300 1 106 14 14 GLN N N 123.552 0.300 1 107 14 14 GLN NE2 N 112.540 0.300 1 108 15 15 CYS H H 9.221 0.030 1 109 15 15 CYS HA H 4.576 0.030 1 110 15 15 CYS HB2 H 2.862 0.030 2 111 15 15 CYS HB3 H 3.356 0.030 2 112 15 15 CYS C C 177.443 0.300 1 113 15 15 CYS CA C 59.565 0.300 1 114 15 15 CYS CB C 29.940 0.300 1 115 15 15 CYS N N 128.096 0.300 1 116 16 16 LYS H H 9.439 0.030 1 117 16 16 LYS HA H 4.204 0.030 1 118 16 16 LYS HB2 H 1.947 0.030 1 119 16 16 LYS HB3 H 1.947 0.030 1 120 16 16 LYS HD2 H 1.723 0.030 1 121 16 16 LYS HD3 H 1.723 0.030 1 122 16 16 LYS HE2 H 3.054 0.030 1 123 16 16 LYS HE3 H 3.054 0.030 1 124 16 16 LYS HG2 H 1.559 0.030 1 125 16 16 LYS HG3 H 1.559 0.030 1 126 16 16 LYS C C 176.882 0.300 1 127 16 16 LYS CA C 58.170 0.300 1 128 16 16 LYS CB C 32.153 0.300 1 129 16 16 LYS CD C 29.001 0.300 1 130 16 16 LYS CE C 42.203 0.300 1 131 16 16 LYS CG C 24.839 0.300 1 132 16 16 LYS N N 132.264 0.300 1 133 17 17 GLU H H 8.836 0.030 1 134 17 17 GLU HA H 4.201 0.030 1 135 17 17 GLU HB2 H 1.377 0.030 1 136 17 17 GLU HB3 H 1.377 0.030 1 137 17 17 GLU HG2 H 1.869 0.030 2 138 17 17 GLU HG3 H 1.787 0.030 2 139 17 17 GLU C C 177.524 0.300 1 140 17 17 GLU CA C 58.138 0.300 1 141 17 17 GLU CB C 29.276 0.300 1 142 17 17 GLU CG C 35.195 0.300 1 143 17 17 GLU N N 120.919 0.300 1 144 18 18 CYS H H 8.312 0.030 1 145 18 18 CYS HA H 5.162 0.030 1 146 18 18 CYS HB2 H 3.411 0.030 2 147 18 18 CYS HB3 H 2.834 0.030 2 148 18 18 CYS C C 176.325 0.300 1 149 18 18 CYS CA C 58.284 0.300 1 150 18 18 CYS CB C 32.594 0.300 1 151 18 18 CYS N N 115.693 0.300 1 152 19 19 GLY H H 8.106 0.030 1 153 19 19 GLY HA2 H 4.219 0.030 2 154 19 19 GLY HA3 H 3.757 0.030 2 155 19 19 GLY C C 173.852 0.300 1 156 19 19 GLY CA C 46.048 0.300 1 157 19 19 GLY N N 113.172 0.300 1 158 20 20 MET H H 7.952 0.030 1 159 20 20 MET HA H 3.997 0.030 1 160 20 20 MET HB2 H 1.710 0.030 2 161 20 20 MET HB3 H 1.367 0.030 2 162 20 20 MET HE H 2.019 0.030 1 163 20 20 MET HG2 H 2.469 0.030 2 164 20 20 MET HG3 H 2.027 0.030 2 165 20 20 MET C C 173.729 0.300 1 166 20 20 MET CA C 57.756 0.300 1 167 20 20 MET CB C 33.879 0.300 1 168 20 20 MET CE C 16.905 0.300 1 169 20 20 MET CG C 32.870 0.300 1 170 20 20 MET N N 122.129 0.300 1 171 21 21 ASN H H 7.960 0.030 1 172 21 21 ASN HA H 5.375 0.030 1 173 21 21 ASN HB2 H 2.517 0.030 2 174 21 21 ASN HB3 H 2.457 0.030 2 175 21 21 ASN HD21 H 7.236 0.030 2 176 21 21 ASN HD22 H 6.736 0.030 2 177 21 21 ASN C C 173.981 0.300 1 178 21 21 ASN CA C 52.027 0.300 1 179 21 21 ASN CB C 41.679 0.300 1 180 21 21 ASN N N 119.653 0.300 1 181 21 21 ASN ND2 N 112.078 0.300 1 182 22 22 PHE H H 8.724 0.030 1 183 22 22 PHE HA H 4.722 0.030 1 184 22 22 PHE HB2 H 3.389 0.030 2 185 22 22 PHE HB3 H 2.678 0.030 2 186 22 22 PHE HD1 H 7.180 0.030 1 187 22 22 PHE HD2 H 7.180 0.030 1 188 22 22 PHE HE1 H 6.855 0.030 1 189 22 22 PHE HE2 H 6.855 0.030 1 190 22 22 PHE HZ H 6.326 0.030 1 191 22 22 PHE C C 175.430 0.300 1 192 22 22 PHE CA C 57.156 0.300 1 193 22 22 PHE CB C 43.843 0.300 1 194 22 22 PHE CD1 C 132.241 0.300 1 195 22 22 PHE CD2 C 132.241 0.300 1 196 22 22 PHE CE1 C 130.692 0.300 1 197 22 22 PHE CE2 C 130.692 0.300 1 198 22 22 PHE CZ C 129.280 0.300 1 199 22 22 PHE N N 116.386 0.300 1 200 23 23 SER HA H 4.470 0.030 1 201 23 23 SER HB2 H 3.335 0.030 2 202 23 23 SER HB3 H 3.208 0.030 2 203 23 23 SER CA C 60.762 0.300 1 204 23 23 SER CB C 63.389 0.300 1 205 24 24 TRP H H 7.303 0.030 1 206 24 24 TRP HA H 5.114 0.030 1 207 24 24 TRP HB2 H 3.590 0.030 2 208 24 24 TRP HB3 H 3.186 0.030 2 209 24 24 TRP HD1 H 7.390 0.030 1 210 24 24 TRP HE1 H 10.236 0.030 1 211 24 24 TRP HE3 H 7.771 0.030 1 212 24 24 TRP HH2 H 7.278 0.030 1 213 24 24 TRP HZ2 H 7.539 0.030 1 214 24 24 TRP HZ3 H 7.223 0.030 1 215 24 24 TRP CA C 54.989 0.300 1 216 24 24 TRP CB C 32.901 0.300 1 217 24 24 TRP CD1 C 127.177 0.300 1 218 24 24 TRP CE3 C 121.177 0.300 1 219 24 24 TRP CH2 C 124.798 0.300 1 220 24 24 TRP CZ2 C 114.734 0.300 1 221 24 24 TRP CZ3 C 122.132 0.300 1 222 24 24 TRP N N 116.709 0.300 1 223 24 24 TRP NE1 N 129.346 0.300 1 224 25 25 SER HA H 2.990 0.030 1 225 25 25 SER HB2 H 3.398 0.030 2 226 25 25 SER HB3 H 3.271 0.030 2 227 25 25 SER CA C 61.025 0.300 1 228 25 25 SER CB C 61.769 0.300 1 229 26 26 CYS HA H 4.272 0.030 1 230 26 26 CYS HB2 H 2.852 0.030 1 231 26 26 CYS HB3 H 2.852 0.030 1 232 26 26 CYS CA C 60.467 0.300 1 233 26 26 CYS CB C 26.503 0.300 1 234 26 26 CYS N N 116.694 0.300 1 235 27 27 SER HA H 4.265 0.030 1 236 27 27 SER HB2 H 4.119 0.030 1 237 27 27 SER HB3 H 4.119 0.030 1 238 27 27 SER C C 176.277 0.300 1 239 27 27 SER CA C 60.808 0.300 1 240 27 27 SER CB C 62.592 0.300 1 241 27 27 SER N N 115.000 0.300 1 242 28 28 LEU H H 6.993 0.030 1 243 28 28 LEU HA H 3.081 0.030 1 244 28 28 LEU HB2 H 1.808 0.030 2 245 28 28 LEU HB3 H 1.117 0.030 2 246 28 28 LEU HD1 H 0.966 0.030 1 247 28 28 LEU HD2 H 0.924 0.030 1 248 28 28 LEU HG H 1.371 0.030 1 249 28 28 LEU C C 177.247 0.300 1 250 28 28 LEU CA C 57.825 0.300 1 251 28 28 LEU CB C 40.078 0.300 1 252 28 28 LEU CD1 C 26.286 0.300 2 253 28 28 LEU CD2 C 22.578 0.300 2 254 28 28 LEU CG C 27.681 0.300 1 255 28 28 LEU N N 124.148 0.300 1 256 29 29 PHE H H 8.208 0.030 1 257 29 29 PHE HA H 4.178 0.030 1 258 29 29 PHE HB2 H 3.171 0.030 2 259 29 29 PHE HB3 H 3.064 0.030 2 260 29 29 PHE HD1 H 7.195 0.030 1 261 29 29 PHE HD2 H 7.195 0.030 1 262 29 29 PHE HE1 H 7.304 0.030 1 263 29 29 PHE HE2 H 7.304 0.030 1 264 29 29 PHE HZ H 7.276 0.030 1 265 29 29 PHE C C 178.527 0.300 1 266 29 29 PHE CA C 61.303 0.300 1 267 29 29 PHE CB C 37.971 0.300 1 268 29 29 PHE CD1 C 131.439 0.300 1 269 29 29 PHE CD2 C 131.439 0.300 1 270 29 29 PHE CE1 C 131.364 0.300 1 271 29 29 PHE CE2 C 131.364 0.300 1 272 29 29 PHE CZ C 129.882 0.300 1 273 29 29 PHE N N 118.075 0.300 1 274 30 30 LYS H H 7.660 0.030 1 275 30 30 LYS HA H 3.959 0.030 1 276 30 30 LYS HB2 H 1.868 0.030 1 277 30 30 LYS HB3 H 1.868 0.030 1 278 30 30 LYS HD2 H 1.709 0.030 1 279 30 30 LYS HD3 H 1.709 0.030 1 280 30 30 LYS HE2 H 2.983 0.030 1 281 30 30 LYS HE3 H 2.983 0.030 1 282 30 30 LYS HG2 H 1.443 0.030 2 283 30 30 LYS HG3 H 1.595 0.030 2 284 30 30 LYS C C 179.126 0.300 1 285 30 30 LYS CA C 59.586 0.300 1 286 30 30 LYS CB C 32.503 0.300 1 287 30 30 LYS CD C 29.385 0.300 1 288 30 30 LYS CE C 42.133 0.300 1 289 30 30 LYS CG C 25.277 0.300 1 290 30 30 LYS N N 118.194 0.300 1 291 31 31 HIS H H 7.637 0.030 1 292 31 31 HIS HA H 4.205 0.030 1 293 31 31 HIS HB2 H 3.194 0.030 2 294 31 31 HIS HB3 H 2.906 0.030 2 295 31 31 HIS HD2 H 6.950 0.030 1 296 31 31 HIS HE1 H 7.969 0.030 1 297 31 31 HIS C C 177.985 0.300 1 298 31 31 HIS CA C 59.463 0.300 1 299 31 31 HIS CB C 28.534 0.300 1 300 31 31 HIS CD2 C 126.967 0.300 1 301 31 31 HIS CE1 C 140.363 0.300 1 302 31 31 HIS N N 119.604 0.300 1 303 32 32 LEU H H 8.690 0.030 1 304 32 32 LEU HA H 3.861 0.030 1 305 32 32 LEU HB2 H 1.921 0.030 2 306 32 32 LEU HB3 H 1.559 0.030 2 307 32 32 LEU HD1 H 0.986 0.030 1 308 32 32 LEU HD2 H 1.254 0.030 1 309 32 32 LEU HG H 1.995 0.030 1 310 32 32 LEU C C 179.506 0.300 1 311 32 32 LEU CA C 58.447 0.300 1 312 32 32 LEU CB C 41.560 0.300 1 313 32 32 LEU CD1 C 25.667 0.300 2 314 32 32 LEU CD2 C 24.534 0.300 2 315 32 32 LEU CG C 26.932 0.300 1 316 32 32 LEU N N 121.283 0.300 1 317 33 33 ARG H H 7.178 0.030 1 318 33 33 ARG HA H 4.071 0.030 1 319 33 33 ARG HB2 H 1.897 0.030 2 320 33 33 ARG HB3 H 1.851 0.030 2 321 33 33 ARG HD2 H 3.163 0.030 1 322 33 33 ARG HD3 H 3.163 0.030 1 323 33 33 ARG HG2 H 1.666 0.030 2 324 33 33 ARG HG3 H 1.768 0.030 2 325 33 33 ARG C C 178.314 0.300 1 326 33 33 ARG CA C 58.320 0.300 1 327 33 33 ARG CB C 29.531 0.300 1 328 33 33 ARG CD C 43.281 0.300 1 329 33 33 ARG CG C 27.057 0.300 1 330 33 33 ARG N N 117.400 0.300 1 331 34 34 SER H H 7.837 0.030 1 332 34 34 SER HA H 4.196 0.030 1 333 34 34 SER HB2 H 3.785 0.030 2 334 34 34 SER HB3 H 3.705 0.030 2 335 34 34 SER C C 174.873 0.300 1 336 34 34 SER CA C 60.482 0.300 1 337 34 34 SER CB C 63.140 0.300 1 338 34 34 SER N N 114.440 0.300 1 339 35 35 HIS H H 7.204 0.030 1 340 35 35 HIS HA H 4.773 0.030 1 341 35 35 HIS HB2 H 3.080 0.030 2 342 35 35 HIS HB3 H 3.344 0.030 2 343 35 35 HIS HD2 H 6.614 0.030 1 344 35 35 HIS HE1 H 7.975 0.030 1 345 35 35 HIS C C 174.959 0.300 1 346 35 35 HIS CA C 55.192 0.300 1 347 35 35 HIS CB C 29.005 0.300 1 348 35 35 HIS CD2 C 126.925 0.300 1 349 35 35 HIS CE1 C 139.835 0.300 1 350 35 35 HIS N N 118.479 0.300 1 351 36 36 GLU H H 7.583 0.030 1 352 36 36 GLU HA H 4.256 0.030 1 353 36 36 GLU HB2 H 2.043 0.030 1 354 36 36 GLU HB3 H 2.043 0.030 1 355 36 36 GLU HG2 H 2.358 0.030 2 356 36 36 GLU HG3 H 2.258 0.030 2 357 36 36 GLU C C 176.328 0.300 1 358 36 36 GLU CA C 56.841 0.300 1 359 36 36 GLU CB C 30.329 0.300 1 360 36 36 GLU CG C 36.373 0.300 1 361 36 36 GLU N N 120.262 0.300 1 362 37 37 ARG H H 8.387 0.030 1 363 37 37 ARG HA H 4.453 0.030 1 364 37 37 ARG HB2 H 1.884 0.030 2 365 37 37 ARG HB3 H 1.789 0.030 2 366 37 37 ARG HD2 H 3.215 0.030 1 367 37 37 ARG HD3 H 3.215 0.030 1 368 37 37 ARG HG2 H 1.648 0.030 1 369 37 37 ARG HG3 H 1.648 0.030 1 370 37 37 ARG C C 176.254 0.300 1 371 37 37 ARG CA C 55.900 0.300 1 372 37 37 ARG CB C 30.906 0.300 1 373 37 37 ARG CD C 43.306 0.300 1 374 37 37 ARG CG C 27.028 0.300 1 375 37 37 ARG N N 122.086 0.300 1 376 38 38 THR H H 8.275 0.030 1 377 38 38 THR HA H 4.328 0.030 1 378 38 38 THR HB H 4.169 0.030 1 379 38 38 THR HG2 H 1.167 0.030 1 380 38 38 THR C C 174.006 0.300 1 381 38 38 THR CA C 61.731 0.300 1 382 38 38 THR CB C 69.937 0.300 1 383 38 38 THR CG2 C 21.628 0.300 1 384 38 38 THR N N 115.922 0.300 1 385 39 39 ASP H H 8.437 0.030 1 386 39 39 ASP HA H 4.900 0.030 1 387 39 39 ASP HB2 H 2.758 0.030 2 388 39 39 ASP HB3 H 2.551 0.030 2 389 39 39 ASP C C 174.780 0.300 1 390 39 39 ASP CA C 52.198 0.300 1 391 39 39 ASP CB C 41.197 0.300 1 392 39 39 ASP N N 124.343 0.300 1 393 40 40 PRO HA H 4.467 0.030 1 394 40 40 PRO HB2 H 2.287 0.030 2 395 40 40 PRO HB3 H 2.010 0.030 2 396 40 40 PRO HD2 H 3.873 0.030 2 397 40 40 PRO HD3 H 3.797 0.030 2 398 40 40 PRO HG2 H 2.021 0.030 1 399 40 40 PRO HG3 H 2.021 0.030 1 400 40 40 PRO CA C 63.632 0.300 1 401 40 40 PRO CB C 32.113 0.300 1 402 40 40 PRO CD C 50.839 0.300 1 403 40 40 PRO CG C 27.136 0.300 1 404 41 41 SER H H 8.481 0.030 1 405 41 41 SER HA H 4.463 0.030 1 406 41 41 SER HB2 H 3.894 0.030 1 407 41 41 SER HB3 H 3.894 0.030 1 408 41 41 SER CA C 58.677 0.300 1 409 41 41 SER CB C 63.874 0.300 1 410 41 41 SER N N 115.801 0.300 1 411 42 42 GLY H H 8.086 0.030 1 412 42 42 GLY HA2 H 4.173 0.030 2 413 42 42 GLY HA3 H 4.065 0.030 2 414 42 42 GLY CA C 44.752 0.300 1 415 42 42 GLY N N 110.426 0.300 1 416 43 43 PRO HA H 4.488 0.030 1 417 43 43 PRO HB2 H 2.283 0.030 1 418 43 43 PRO HB3 H 2.283 0.030 1 419 43 43 PRO HD2 H 3.629 0.030 1 420 43 43 PRO HD3 H 3.629 0.030 1 421 43 43 PRO HG2 H 2.006 0.030 1 422 43 43 PRO HG3 H 2.006 0.030 1 423 43 43 PRO CA C 63.241 0.300 1 424 43 43 PRO CB C 32.157 0.300 1 425 43 43 PRO CD C 49.835 0.300 1 426 43 43 PRO CG C 27.225 0.300 1 stop_ save_