data_10180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C2H2 type zinc finger (region 339-371) of human Zinc finger protein 224 ; _BMRB_accession_number 10180 _BMRB_flat_file_name bmr10180.str _Entry_type original _Submission_date 2008-02-06 _Accession_date 2008-02-07 _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 Tomizawa T. . . 2 Tochio N. . . 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" 212 "13C chemical shifts" 156 "15N chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-26 original author . stop_ _Original_release_date 2009-02-26 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 339-371) of human Zinc finger protein 224 ; _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 224' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'zf-C2H2 domain' $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 domain' _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GSSGSSGTGEKPYKCEECGK GFICRRDLYTHHMVHTGEKP 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 TYR 14 LYS 15 CYS 16 GLU 17 GLU 18 CYS 19 GLY 20 LYS 21 GLY 22 PHE 23 ILE 24 CYS 25 ARG 26 ARG 27 ASP 28 LEU 29 TYR 30 THR 31 HIS 32 HIS 33 MET 34 VAL 35 HIS 36 THR 37 GLY 38 GLU 39 LYS 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 2014-05-12 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 2EM7 "Solution Structure Of The C2h2 Type Zinc Finger (Region 339- 371) Of Human Zinc Finger Protein 224" 100.00 46 100.00 100.00 1.68e-23 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 05:48:03 2006 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 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 $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 P061225-22 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 TOPSPIN _Version 1.3 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 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength 900 _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 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 domain' _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 8 8 THR N N 112.844 0.300 1 2 8 8 THR H H 8.151 0.030 1 3 8 8 THR CA C 61.903 0.300 1 4 8 8 THR HA H 4.363 0.030 1 5 8 8 THR CB C 69.727 0.300 1 6 8 8 THR HB H 4.296 0.030 1 7 8 8 THR CG2 C 21.510 0.300 1 8 8 8 THR HG2 H 1.193 0.030 1 9 8 8 THR C C 175.240 0.300 1 10 9 9 GLY N N 111.083 0.300 1 11 9 9 GLY H H 8.440 0.030 1 12 9 9 GLY CA C 45.249 0.300 1 13 9 9 GLY HA3 H 3.973 0.030 2 14 9 9 GLY C C 174.005 0.300 1 15 9 9 GLY HA2 H 3.925 0.030 2 16 10 10 GLU N N 120.520 0.300 1 17 10 10 GLU H H 8.187 0.030 1 18 10 10 GLU CA C 56.547 0.300 1 19 10 10 GLU HA H 4.204 0.030 1 20 10 10 GLU CB C 30.461 0.300 1 21 10 10 GLU HB3 H 1.955 0.030 2 22 10 10 GLU CG C 36.194 0.300 1 23 10 10 GLU HG3 H 2.236 0.030 2 24 10 10 GLU HB2 H 1.872 0.030 2 25 10 10 GLU HG2 H 2.187 0.030 2 26 11 11 LYS N N 122.559 0.300 1 27 11 11 LYS H H 8.393 0.030 1 28 11 11 LYS CA C 53.799 0.300 1 29 11 11 LYS HA H 4.462 0.030 1 30 11 11 LYS CB C 32.248 0.300 1 31 11 11 LYS HB3 H 1.541 0.030 1 32 11 11 LYS CG C 25.151 0.300 1 33 11 11 LYS HG3 H 1.328 0.030 2 34 11 11 LYS CD C 29.317 0.300 1 35 11 11 LYS HD3 H 1.372 0.030 2 36 11 11 LYS CE C 42.337 0.300 1 37 11 11 LYS HE3 H 2.885 0.030 1 38 11 11 LYS HB2 H 1.541 0.030 1 39 11 11 LYS HD2 H 1.466 0.030 2 40 11 11 LYS HE2 H 2.885 0.030 1 41 11 11 LYS HG2 H 1.200 0.030 2 42 12 12 PRO CA C 63.975 0.300 1 43 12 12 PRO HA H 4.191 0.030 1 44 12 12 PRO CB C 32.032 0.300 1 45 12 12 PRO HB3 H 2.035 0.030 2 46 12 12 PRO CG C 26.961 0.300 1 47 12 12 PRO HG3 H 1.926 0.030 2 48 12 12 PRO CD C 50.685 0.300 1 49 12 12 PRO C C 176.302 0.300 1 50 12 12 PRO HB2 H 1.295 0.030 2 51 12 12 PRO HD2 H 3.689 0.030 2 52 12 12 PRO HG2 H 1.814 0.030 2 53 13 13 TYR N N 117.435 0.300 1 54 13 13 TYR H H 7.669 0.030 1 55 13 13 TYR CA C 57.269 0.300 1 56 13 13 TYR HA H 4.691 0.030 1 57 13 13 TYR CB C 38.999 0.300 1 58 13 13 TYR HB3 H 2.916 0.030 2 59 13 13 TYR CD1 C 132.989 0.300 1 60 13 13 TYR HD1 H 6.952 0.030 1 61 13 13 TYR CD2 C 132.989 0.300 1 62 13 13 TYR HD2 H 6.952 0.030 1 63 13 13 TYR CE1 C 118.242 0.300 1 64 13 13 TYR HE1 H 6.833 0.030 1 65 13 13 TYR CE2 C 118.242 0.300 1 66 13 13 TYR HE2 H 6.833 0.030 1 67 13 13 TYR C C 174.478 0.300 1 68 13 13 TYR HB2 H 2.709 0.030 2 69 14 14 LYS N N 123.791 0.300 1 70 14 14 LYS H H 8.654 0.030 1 71 14 14 LYS CA C 54.812 0.300 1 72 14 14 LYS HA H 5.127 0.030 1 73 14 14 LYS CB C 35.391 0.300 1 74 14 14 LYS HB3 H 1.646 0.030 2 75 14 14 LYS CG C 24.567 0.300 1 76 14 14 LYS HG3 H 1.235 0.030 2 77 14 14 LYS CD C 29.235 0.300 1 78 14 14 LYS HD3 H 1.581 0.030 1 79 14 14 LYS CE C 42.117 0.300 1 80 14 14 LYS C C 175.398 0.300 1 81 14 14 LYS HB2 H 1.591 0.030 2 82 14 14 LYS HD2 H 1.581 0.030 1 83 14 14 LYS HE2 H 2.929 0.030 2 84 14 14 LYS HG2 H 1.170 0.030 2 85 15 15 CYS N N 126.096 0.300 1 86 15 15 CYS H H 9.178 0.030 1 87 15 15 CYS CA C 59.645 0.300 1 88 15 15 CYS HA H 4.650 0.030 1 89 15 15 CYS CB C 30.010 0.300 1 90 15 15 CYS HB3 H 3.407 0.030 2 91 15 15 CYS C C 177.625 0.300 1 92 15 15 CYS HB2 H 2.938 0.030 2 93 16 16 GLU N N 115.168 0.300 1 94 16 16 GLU H H 9.873 0.030 1 95 16 16 GLU CA C 58.804 0.300 1 96 16 16 GLU HA H 4.169 0.030 1 97 16 16 GLU CB C 29.630 0.300 1 98 16 16 GLU HB3 H 2.211 0.030 2 99 16 16 GLU CG C 36.461 0.300 1 100 16 16 GLU HG3 H 2.500 0.030 2 101 16 16 GLU C C 176.727 0.300 1 102 16 16 GLU HB2 H 2.106 0.030 2 103 16 16 GLU HG2 H 2.398 0.030 2 104 17 17 GLU N N 120.669 0.300 1 105 17 17 GLU H H 8.841 0.030 1 106 17 17 GLU CA C 58.374 0.300 1 107 17 17 GLU HA H 4.246 0.030 1 108 17 17 GLU CB C 29.475 0.300 1 109 17 17 GLU HB3 H 1.378 0.030 1 110 17 17 GLU CG C 35.575 0.300 1 111 17 17 GLU HG3 H 1.874 0.030 2 112 17 17 GLU C C 177.380 0.300 1 113 17 17 GLU HB2 H 1.378 0.030 1 114 17 17 GLU HG2 H 1.795 0.030 2 115 18 18 CYS N N 114.881 0.300 1 116 18 18 CYS H H 8.097 0.030 1 117 18 18 CYS CA C 58.406 0.300 1 118 18 18 CYS HA H 5.201 0.030 1 119 18 18 CYS CB C 32.573 0.300 1 120 18 18 CYS HB3 H 3.467 0.030 2 121 18 18 CYS C C 176.431 0.300 1 122 18 18 CYS HB2 H 2.887 0.030 2 123 19 19 GLY N N 113.739 0.300 1 124 19 19 GLY H H 8.213 0.030 1 125 19 19 GLY CA C 46.251 0.300 1 126 19 19 GLY HA3 H 4.264 0.030 2 127 19 19 GLY C C 173.590 0.300 1 128 19 19 GLY HA2 H 3.805 0.030 2 129 20 20 LYS N N 123.026 0.300 1 130 20 20 LYS H H 7.945 0.030 1 131 20 20 LYS CA C 58.313 0.300 1 132 20 20 LYS HA H 3.959 0.030 1 133 20 20 LYS CB C 33.856 0.300 1 134 20 20 LYS HB3 H 1.488 0.030 2 135 20 20 LYS CG C 26.232 0.300 1 136 20 20 LYS HG3 H 1.465 0.030 2 137 20 20 LYS CD C 29.452 0.300 1 138 20 20 LYS HD3 H 1.542 0.030 2 139 20 20 LYS CE C 42.110 0.300 1 140 20 20 LYS C C 174.525 0.300 1 141 20 20 LYS HB2 H 1.280 0.030 2 142 20 20 LYS HD2 H 1.465 0.030 2 143 20 20 LYS HE2 H 2.941 0.030 2 144 20 20 LYS HG2 H 1.086 0.030 2 145 21 21 GLY N N 108.257 0.300 1 146 21 21 GLY H H 7.930 0.030 1 147 21 21 GLY CA C 44.040 0.300 1 148 21 21 GLY HA3 H 4.917 0.030 2 149 21 21 GLY C C 172.346 0.300 1 150 21 21 GLY HA2 H 3.302 0.030 2 151 22 22 PHE N N 117.898 0.300 1 152 22 22 PHE H H 8.698 0.030 1 153 22 22 PHE CA C 57.478 0.300 1 154 22 22 PHE HA H 4.736 0.030 1 155 22 22 PHE CB C 43.762 0.300 1 156 22 22 PHE HB3 H 3.451 0.030 2 157 22 22 PHE CD1 C 132.358 0.300 1 158 22 22 PHE HD1 H 7.252 0.030 1 159 22 22 PHE CD2 C 132.358 0.300 1 160 22 22 PHE HD2 H 7.252 0.030 1 161 22 22 PHE CE1 C 130.744 0.300 1 162 22 22 PHE HE1 H 6.825 0.030 1 163 22 22 PHE CE2 C 130.744 0.300 1 164 22 22 PHE HE2 H 6.825 0.030 1 165 22 22 PHE CZ C 128.596 0.300 1 166 22 22 PHE HZ H 6.115 0.030 1 167 22 22 PHE C C 175.511 0.300 1 168 22 22 PHE HB2 H 2.627 0.030 2 169 23 23 ILE N N 117.272 0.300 1 170 23 23 ILE H H 9.358 0.030 1 171 23 23 ILE CA C 62.295 0.300 1 172 23 23 ILE HA H 4.392 0.030 1 173 23 23 ILE CB C 39.428 0.300 1 174 23 23 ILE HB H 2.139 0.030 1 175 23 23 ILE CG1 C 27.886 0.300 1 176 23 23 ILE HG13 H 1.552 0.030 2 177 23 23 ILE CG2 C 18.161 0.300 1 178 23 23 ILE HG2 H 1.082 0.030 1 179 23 23 ILE CD1 C 13.983 0.300 1 180 23 23 ILE HD1 H 0.978 0.030 1 181 23 23 ILE C C 175.245 0.300 1 182 23 23 ILE HG12 H 1.484 0.030 2 183 24 24 CYS N N 112.667 0.300 1 184 24 24 CYS H H 7.593 0.030 1 185 24 24 CYS CA C 55.415 0.300 1 186 24 24 CYS HA H 4.902 0.030 1 187 24 24 CYS CB C 30.722 0.300 1 188 24 24 CYS HB3 H 3.163 0.030 2 189 24 24 CYS C C 173.592 0.300 1 190 24 24 CYS HB2 H 3.058 0.030 2 191 25 25 ARG N N 124.960 0.300 1 192 25 25 ARG H H 8.413 0.030 1 193 25 25 ARG CA C 59.380 0.300 1 194 25 25 ARG HA H 3.000 0.030 1 195 25 25 ARG CB C 29.593 0.300 1 196 25 25 ARG HB3 H 1.364 0.030 2 197 25 25 ARG CG C 27.598 0.300 1 198 25 25 ARG HG3 H 1.065 0.030 2 199 25 25 ARG CD C 43.314 0.300 1 200 25 25 ARG HD3 H 3.049 0.030 1 201 25 25 ARG C C 177.723 0.300 1 202 25 25 ARG HB2 H 1.254 0.030 2 203 25 25 ARG HD2 H 3.049 0.030 1 204 25 25 ARG HG2 H 1.002 0.030 2 205 26 26 ARG N N 119.340 0.300 1 206 26 26 ARG H H 8.556 0.030 1 207 26 26 ARG CA C 59.426 0.300 1 208 26 26 ARG HA H 3.916 0.030 1 209 26 26 ARG CB C 29.598 0.300 1 210 26 26 ARG HB3 H 1.896 0.030 2 211 26 26 ARG CG C 26.952 0.300 1 212 26 26 ARG HG3 H 1.688 0.030 2 213 26 26 ARG CD C 43.238 0.300 1 214 26 26 ARG HD3 H 3.177 0.030 1 215 26 26 ARG C C 178.094 0.300 1 216 26 26 ARG HB2 H 1.763 0.030 2 217 26 26 ARG HD2 H 3.177 0.030 1 218 26 26 ARG HG2 H 1.601 0.030 2 219 27 27 ASP N N 119.260 0.300 1 220 27 27 ASP H H 7.230 0.030 1 221 27 27 ASP CA C 56.644 0.300 1 222 27 27 ASP HA H 4.313 0.030 1 223 27 27 ASP CB C 40.265 0.300 1 224 27 27 ASP HB3 H 2.830 0.030 1 225 27 27 ASP C C 178.277 0.300 1 226 27 27 ASP HB2 H 2.830 0.030 1 227 28 28 LEU N N 122.446 0.300 1 228 28 28 LEU H H 6.896 0.030 1 229 28 28 LEU CA C 57.691 0.300 1 230 28 28 LEU HA H 3.060 0.030 1 231 28 28 LEU CB C 40.529 0.300 1 232 28 28 LEU HB3 H 1.814 0.030 2 233 28 28 LEU CG C 27.324 0.300 1 234 28 28 LEU HG H 1.222 0.030 1 235 28 28 LEU CD1 C 26.497 0.300 2 236 28 28 LEU HD1 H 0.984 0.030 1 237 28 28 LEU CD2 C 22.662 0.300 2 238 28 28 LEU HD2 H 0.904 0.030 1 239 28 28 LEU C C 176.873 0.300 1 240 28 28 LEU HB2 H 1.085 0.030 2 241 29 29 TYR N N 118.891 0.300 1 242 29 29 TYR H H 8.132 0.030 1 243 29 29 TYR CA C 59.994 0.300 1 244 29 29 TYR HA H 4.244 0.030 1 245 29 29 TYR CB C 36.781 0.300 1 246 29 29 TYR HB3 H 3.136 0.030 2 247 29 29 TYR CD1 C 132.301 0.300 1 248 29 29 TYR HD1 H 7.027 0.030 1 249 29 29 TYR CD2 C 132.301 0.300 1 250 29 29 TYR HD2 H 7.027 0.030 1 251 29 29 TYR CE1 C 117.972 0.300 1 252 29 29 TYR HE1 H 6.764 0.030 1 253 29 29 TYR CE2 C 117.972 0.300 1 254 29 29 TYR HE2 H 6.764 0.030 1 255 29 29 TYR C C 179.157 0.300 1 256 29 29 TYR HB2 H 3.058 0.030 2 257 30 30 THR N N 115.895 0.300 1 258 30 30 THR H H 8.209 0.030 1 259 30 30 THR CA C 66.204 0.300 1 260 30 30 THR HA H 3.916 0.030 1 261 30 30 THR CB C 68.718 0.300 1 262 30 30 THR HB H 4.150 0.030 1 263 30 30 THR CG2 C 22.136 0.300 1 264 30 30 THR HG2 H 1.254 0.030 1 265 30 30 THR C C 176.781 0.300 1 266 31 31 HIS N N 122.097 0.300 1 267 31 31 HIS H H 7.587 0.030 1 268 31 31 HIS CA C 59.221 0.300 1 269 31 31 HIS HA H 4.204 0.030 1 270 31 31 HIS CB C 28.238 0.300 1 271 31 31 HIS HB3 H 3.078 0.030 2 272 31 31 HIS CD2 C 127.337 0.300 1 273 31 31 HIS HD2 H 6.973 0.030 1 274 31 31 HIS CE1 C 139.545 0.300 1 275 31 31 HIS HE1 H 8.016 0.030 1 276 31 31 HIS C C 176.085 0.300 1 277 31 31 HIS HB2 H 2.784 0.030 2 278 32 32 HIS N N 117.054 0.300 1 279 32 32 HIS H H 8.430 0.030 1 280 32 32 HIS CA C 59.270 0.300 1 281 32 32 HIS HA H 4.057 0.030 1 282 32 32 HIS CB C 30.135 0.300 1 283 32 32 HIS HB3 H 3.413 0.030 2 284 32 32 HIS CD2 C 119.442 0.300 1 285 32 32 HIS HD2 H 7.388 0.030 1 286 32 32 HIS CE1 C 137.866 0.300 1 287 32 32 HIS HE1 H 7.984 0.030 1 288 32 32 HIS C C 176.903 0.300 1 289 32 32 HIS HB2 H 3.150 0.030 2 290 33 33 MET N N 115.224 0.300 1 291 33 33 MET H H 7.167 0.030 1 292 33 33 MET CA C 57.787 0.300 1 293 33 33 MET HA H 4.232 0.030 1 294 33 33 MET CB C 32.279 0.300 1 295 33 33 MET HB3 H 2.084 0.030 1 296 33 33 MET CG C 32.276 0.300 1 297 33 33 MET HG3 H 2.707 0.030 2 298 33 33 MET CE C 17.220 0.300 1 299 33 33 MET HE H 2.065 0.030 1 300 33 33 MET C C 178.493 0.300 1 301 33 33 MET HB2 H 2.084 0.030 1 302 33 33 MET HG2 H 2.534 0.030 2 303 34 34 VAL N N 117.328 0.300 1 304 34 34 VAL H H 8.026 0.030 1 305 34 34 VAL CA C 64.228 0.300 1 306 34 34 VAL HA H 3.882 0.030 1 307 34 34 VAL CB C 31.061 0.300 1 308 34 34 VAL HB H 1.881 0.030 1 309 34 34 VAL CG1 C 19.983 0.300 2 310 34 34 VAL HG1 H 0.655 0.030 1 311 34 34 VAL CG2 C 19.901 0.300 2 312 34 34 VAL HG2 H 0.523 0.030 1 313 34 34 VAL C C 177.569 0.300 1 314 35 35 HIS N N 117.001 0.300 1 315 35 35 HIS H H 7.262 0.030 1 316 35 35 HIS CA C 55.398 0.300 1 317 35 35 HIS HA H 4.799 0.030 1 318 35 35 HIS CB C 28.605 0.300 1 319 35 35 HIS HB3 H 3.310 0.030 2 320 35 35 HIS CD2 C 127.549 0.300 1 321 35 35 HIS HD2 H 6.664 0.030 1 322 35 35 HIS CE1 C 139.965 0.300 1 323 35 35 HIS HE1 H 8.049 0.030 1 324 35 35 HIS C C 175.891 0.300 1 325 35 35 HIS HB2 H 3.012 0.030 2 326 36 36 THR N N 110.979 0.300 1 327 36 36 THR H H 7.665 0.030 1 328 36 36 THR CA C 62.565 0.300 1 329 36 36 THR HA H 4.329 0.030 1 330 36 36 THR CB C 69.832 0.300 1 331 36 36 THR HB H 4.324 0.030 1 332 36 36 THR CG2 C 21.719 0.300 1 333 36 36 THR HG2 H 1.191 0.030 1 334 36 36 THR C C 175.484 0.300 1 335 37 37 GLY N N 110.523 0.300 1 336 37 37 GLY H H 8.180 0.030 1 337 37 37 GLY CA C 45.329 0.300 1 338 37 37 GLY HA3 H 4.019 0.030 2 339 37 37 GLY C C 174.008 0.300 1 340 37 37 GLY HA2 H 3.962 0.030 2 341 38 38 GLU N N 120.488 0.300 1 342 38 38 GLU H H 8.069 0.030 1 343 38 38 GLU CA C 56.503 0.300 1 344 38 38 GLU HA H 4.246 0.030 1 345 38 38 GLU CB C 30.654 0.300 1 346 38 38 GLU HB3 H 2.003 0.030 2 347 38 38 GLU CG C 36.340 0.300 1 348 38 38 GLU HG3 H 2.275 0.030 2 349 38 38 GLU HB2 H 1.915 0.030 2 350 38 38 GLU HG2 H 2.219 0.030 2 351 39 39 LYS N N 123.332 0.300 1 352 39 39 LYS H H 8.335 0.030 1 353 39 39 LYS CA C 53.992 0.300 1 354 39 39 LYS HA H 4.632 0.030 1 355 39 39 LYS CB C 32.631 0.300 1 356 39 39 LYS HB3 H 1.817 0.030 2 357 39 39 LYS CG C 24.511 0.300 1 358 39 39 LYS HG3 H 1.468 0.030 1 359 39 39 LYS CD C 29.150 0.300 1 360 39 39 LYS HD3 H 1.690 0.030 1 361 39 39 LYS CE C 42.219 0.300 1 362 39 39 LYS HE3 H 3.002 0.030 1 363 39 39 LYS HB2 H 1.715 0.030 2 364 39 39 LYS HD2 H 1.690 0.030 1 365 39 39 LYS HE2 H 3.002 0.030 1 366 39 39 LYS HG2 H 1.468 0.030 1 367 40 40 PRO CA C 63.250 0.300 1 368 40 40 PRO HA H 4.474 0.030 1 369 40 40 PRO CB C 32.174 0.300 1 370 40 40 PRO HB3 H 1.947 0.030 2 371 40 40 PRO CG C 27.461 0.300 1 372 40 40 PRO HG3 H 2.017 0.030 1 373 40 40 PRO CD C 50.711 0.300 1 374 40 40 PRO HD3 H 3.829 0.030 2 375 40 40 PRO HB2 H 2.319 0.030 2 376 40 40 PRO HD2 H 3.630 0.030 2 377 40 40 PRO HG2 H 2.017 0.030 1 378 42 42 GLY CA C 44.688 0.300 1 379 42 42 GLY HA3 H 4.109 0.030 2 380 42 42 GLY HA2 H 4.169 0.030 2 381 43 43 PRO CA C 63.207 0.300 1 382 43 43 PRO HA H 4.465 0.030 1 383 43 43 PRO CB C 32.213 0.300 1 384 43 43 PRO HB3 H 1.983 0.030 2 385 43 43 PRO CG C 27.171 0.300 1 386 43 43 PRO HG3 H 2.024 0.030 1 387 43 43 PRO CD C 49.807 0.300 1 388 43 43 PRO HD3 H 3.636 0.030 1 389 43 43 PRO HB2 H 2.303 0.030 2 390 43 43 PRO HD2 H 3.636 0.030 1 391 43 43 PRO HG2 H 2.024 0.030 1 392 45 45 SER CA C 58.377 0.300 1 393 45 45 SER HA H 4.447 0.030 1 394 45 45 SER CB C 64.066 0.300 1 395 45 45 SER C C 173.889 0.300 1 396 45 45 SER HB2 H 3.861 0.030 2 397 46 46 GLY N N 116.854 0.300 1 398 46 46 GLY H H 8.053 0.030 1 399 46 46 GLY CA C 46.224 0.300 1 400 46 46 GLY C C 178.961 0.300 1 stop_ save_