data_10198 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C2H2 type zinc finger (region 423-455) of human Zinc finger protein 224 ; _BMRB_accession_number 10198 _BMRB_flat_file_name bmr10198.str _Entry_type original _Submission_date 2008-03-05 _Accession_date 2008-03-05 _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" 233 "13C chemical shifts" 169 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-05 original author . stop_ _Original_release_date 2009-03-05 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 423-455) 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 $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 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GSSGSSGSGEKPYKCVECGK GYKRRLDLDFHQRVHTGEKL SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 GLY 10 GLU 11 LYS 12 PRO 13 TYR 14 LYS 15 CYS 16 VAL 17 GLU 18 CYS 19 GLY 20 LYS 21 GLY 22 TYR 23 LYS 24 ARG 25 ARG 26 LEU 27 ASP 28 LEU 29 ASP 30 PHE 31 HIS 32 GLN 33 ARG 34 VAL 35 HIS 36 THR 37 GLY 38 GLU 39 LYS 40 LEU 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 2EM8 "Solution Structure Of The C2h2 Type Zinc Finger (Region 423- 455) Of Human Zinc Finger Protein 224" 100.00 46 100.00 100.00 4.86e-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 P061225-25 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 _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 1 GLY CA C 43.707 0.300 1 2 1 1 GLY HA3 H 3.886 0.030 1 3 1 1 GLY HA2 H 3.886 0.030 1 4 9 9 GLY CA C 45.254 0.300 1 5 9 9 GLY HA3 H 3.953 0.030 1 6 9 9 GLY C C 174.042 0.300 1 7 9 9 GLY HA2 H 3.953 0.030 1 8 10 10 GLU N N 120.168 0.300 1 9 10 10 GLU H H 8.189 0.030 1 10 10 10 GLU CA C 56.864 0.300 1 11 10 10 GLU HA H 4.190 0.030 1 12 10 10 GLU CB C 30.408 0.300 1 13 10 10 GLU HB3 H 1.995 0.030 2 14 10 10 GLU CG C 36.277 0.300 1 15 10 10 GLU HG3 H 2.268 0.030 2 16 10 10 GLU C C 176.310 0.300 1 17 10 10 GLU HB2 H 1.909 0.030 2 18 10 10 GLU HG2 H 2.212 0.030 2 19 11 11 LYS N N 121.384 0.300 1 20 11 11 LYS H H 8.303 0.030 1 21 11 11 LYS CA C 53.617 0.300 1 22 11 11 LYS HA H 4.442 0.030 1 23 11 11 LYS CB C 32.516 0.300 1 24 11 11 LYS HB3 H 1.409 0.030 2 25 11 11 LYS CG C 25.017 0.300 1 26 11 11 LYS HG3 H 1.302 0.030 2 27 11 11 LYS CD C 29.399 0.300 1 28 11 11 LYS HD3 H 1.511 0.030 2 29 11 11 LYS CE C 42.358 0.300 1 30 11 11 LYS HE3 H 2.906 0.030 1 31 11 11 LYS C C 174.008 0.300 1 32 11 11 LYS HB2 H 1.560 0.030 2 33 11 11 LYS HD2 H 1.425 0.030 2 34 11 11 LYS HE2 H 2.906 0.030 1 35 11 11 LYS HG2 H 1.127 0.030 2 36 12 12 PRO CA C 63.810 0.300 1 37 12 12 PRO HA H 4.209 0.030 1 38 12 12 PRO CB C 32.136 0.300 1 39 12 12 PRO HB3 H 2.020 0.030 2 40 12 12 PRO CG C 26.818 0.300 1 41 12 12 PRO HG3 H 1.870 0.030 2 42 12 12 PRO CD C 50.495 0.300 1 43 12 12 PRO HD3 H 3.691 0.030 2 44 12 12 PRO C C 176.465 0.300 1 45 12 12 PRO HB2 H 1.263 0.030 2 46 12 12 PRO HD2 H 3.606 0.030 2 47 12 12 PRO HG2 H 1.726 0.030 2 48 13 13 TYR N N 118.430 0.300 1 49 13 13 TYR H H 7.828 0.030 1 50 13 13 TYR CA C 57.575 0.300 1 51 13 13 TYR HA H 4.633 0.030 1 52 13 13 TYR CB C 38.137 0.300 1 53 13 13 TYR HB3 H 2.938 0.030 2 54 13 13 TYR CD1 C 133.240 0.300 1 55 13 13 TYR HD1 H 7.004 0.030 1 56 13 13 TYR CD2 C 133.240 0.300 1 57 13 13 TYR HD2 H 7.004 0.030 1 58 13 13 TYR CE1 C 118.398 0.300 1 59 13 13 TYR HE1 H 6.910 0.030 1 60 13 13 TYR CE2 C 118.398 0.300 1 61 13 13 TYR HE2 H 6.910 0.030 1 62 13 13 TYR C C 174.444 0.300 1 63 13 13 TYR HB2 H 2.785 0.030 2 64 14 14 LYS N N 124.304 0.300 1 65 14 14 LYS H H 8.454 0.030 1 66 14 14 LYS CA C 54.800 0.300 1 67 14 14 LYS HA H 5.039 0.030 1 68 14 14 LYS CB C 35.164 0.300 1 69 14 14 LYS HB3 H 1.626 0.030 2 70 14 14 LYS CG C 24.718 0.300 1 71 14 14 LYS HG3 H 1.248 0.030 2 72 14 14 LYS CD C 29.218 0.300 1 73 14 14 LYS HD3 H 1.581 0.030 1 74 14 14 LYS CE C 42.135 0.300 1 75 14 14 LYS HE3 H 2.953 0.030 1 76 14 14 LYS C C 175.455 0.300 1 77 14 14 LYS HB2 H 1.565 0.030 2 78 14 14 LYS HD2 H 1.581 0.030 1 79 14 14 LYS HE2 H 2.953 0.030 1 80 14 14 LYS HG2 H 1.162 0.030 2 81 15 15 CYS N N 126.669 0.300 1 82 15 15 CYS H H 9.138 0.030 1 83 15 15 CYS CA C 59.488 0.300 1 84 15 15 CYS HA H 4.611 0.030 1 85 15 15 CYS CB C 29.705 0.300 1 86 15 15 CYS HB3 H 3.385 0.030 2 87 15 15 CYS C C 177.944 0.300 1 88 15 15 CYS HB2 H 2.918 0.030 2 89 16 16 VAL N N 130.449 0.300 1 90 16 16 VAL H H 9.093 0.030 1 91 16 16 VAL CA C 64.724 0.300 1 92 16 16 VAL HA H 3.962 0.030 1 93 16 16 VAL CB C 31.834 0.300 1 94 16 16 VAL HB H 2.264 0.030 1 95 16 16 VAL CG1 C 20.783 0.300 2 96 16 16 VAL HG1 H 1.097 0.030 1 97 16 16 VAL CG2 C 21.131 0.300 2 98 16 16 VAL HG2 H 1.060 0.030 1 99 16 16 VAL C C 176.285 0.300 1 100 17 17 GLU N N 121.787 0.300 1 101 17 17 GLU H H 8.559 0.030 1 102 17 17 GLU CA C 58.471 0.300 1 103 17 17 GLU HA H 4.214 0.030 1 104 17 17 GLU CB C 29.377 0.300 1 105 17 17 GLU HB3 H 1.352 0.030 1 106 17 17 GLU CG C 35.592 0.300 1 107 17 17 GLU HG3 H 1.887 0.030 2 108 17 17 GLU C C 177.492 0.300 1 109 17 17 GLU HB2 H 1.352 0.030 1 110 17 17 GLU HG2 H 1.803 0.030 2 111 18 18 CYS N N 114.939 0.300 1 112 18 18 CYS H H 8.082 0.030 1 113 18 18 CYS CA C 58.471 0.300 1 114 18 18 CYS HA H 5.192 0.030 1 115 18 18 CYS CB C 32.509 0.300 1 116 18 18 CYS HB3 H 3.442 0.030 2 117 18 18 CYS C C 176.460 0.300 1 118 18 18 CYS HB2 H 2.857 0.030 2 119 19 19 GLY N N 113.538 0.300 1 120 19 19 GLY H H 8.196 0.030 1 121 19 19 GLY CA C 46.242 0.300 1 122 19 19 GLY HA3 H 4.259 0.030 2 123 19 19 GLY C C 173.676 0.300 1 124 19 19 GLY HA2 H 3.798 0.030 2 125 20 20 LYS N N 123.263 0.300 1 126 20 20 LYS H H 7.926 0.030 1 127 20 20 LYS CA C 58.523 0.300 1 128 20 20 LYS HA H 3.981 0.030 1 129 20 20 LYS CB C 33.810 0.300 1 130 20 20 LYS HB3 H 1.330 0.030 2 131 20 20 LYS CG C 26.277 0.300 1 132 20 20 LYS HG3 H 1.462 0.030 2 133 20 20 LYS CD C 29.258 0.300 1 134 20 20 LYS HD3 H 1.522 0.030 1 135 20 20 LYS CE C 42.364 0.300 1 136 20 20 LYS HE3 H 2.955 0.030 2 137 20 20 LYS C C 175.052 0.300 1 138 20 20 LYS HB2 H 1.481 0.030 2 139 20 20 LYS HD2 H 1.522 0.030 1 140 20 20 LYS HE2 H 2.906 0.030 2 141 20 20 LYS HG2 H 1.187 0.030 2 142 21 21 GLY N N 108.411 0.300 1 143 21 21 GLY H H 7.976 0.030 1 144 21 21 GLY CA C 44.194 0.300 1 145 21 21 GLY HA3 H 4.999 0.030 2 146 21 21 GLY C C 172.339 0.300 1 147 21 21 GLY HA2 H 3.313 0.030 2 148 22 22 TYR N N 118.701 0.300 1 149 22 22 TYR H H 8.712 0.030 1 150 22 22 TYR CA C 58.193 0.300 1 151 22 22 TYR HA H 4.627 0.030 1 152 22 22 TYR CB C 43.318 0.300 1 153 22 22 TYR HB3 H 2.594 0.030 2 154 22 22 TYR CD1 C 133.252 0.300 1 155 22 22 TYR HD1 H 7.105 0.030 1 156 22 22 TYR CD2 C 133.252 0.300 1 157 22 22 TYR HD2 H 7.105 0.030 1 158 22 22 TYR CE1 C 117.628 0.300 1 159 22 22 TYR HE1 H 6.328 0.030 1 160 22 22 TYR CE2 C 117.628 0.300 1 161 22 22 TYR HE2 H 6.328 0.030 1 162 22 22 TYR C C 175.114 0.300 1 163 22 22 TYR HB2 H 3.423 0.030 2 164 23 23 LYS N N 120.476 0.300 1 165 23 23 LYS H H 9.060 0.030 1 166 23 23 LYS CA C 58.595 0.300 1 167 23 23 LYS HA H 4.450 0.030 1 168 23 23 LYS CB C 33.830 0.300 1 169 23 23 LYS HB3 H 2.054 0.030 2 170 23 23 LYS CG C 25.814 0.300 1 171 23 23 LYS HG3 H 1.624 0.030 1 172 23 23 LYS CD C 29.431 0.300 1 173 23 23 LYS HD3 H 1.804 0.030 1 174 23 23 LYS CE C 42.180 0.300 1 175 23 23 LYS HE3 H 3.049 0.030 1 176 23 23 LYS C C 176.227 0.300 1 177 23 23 LYS HB2 H 2.002 0.030 2 178 23 23 LYS HD2 H 1.804 0.030 1 179 23 23 LYS HE2 H 3.049 0.030 1 180 23 23 LYS HG2 H 1.624 0.030 1 181 24 24 ARG N N 114.342 0.300 1 182 24 24 ARG H H 7.929 0.030 1 183 24 24 ARG CA C 53.954 0.300 1 184 24 24 ARG HA H 4.786 0.030 1 185 24 24 ARG CB C 32.890 0.300 1 186 24 24 ARG HB3 H 1.932 0.030 2 187 24 24 ARG CG C 26.669 0.300 1 188 24 24 ARG HG3 H 1.655 0.030 2 189 24 24 ARG CD C 43.594 0.300 1 190 24 24 ARG HD3 H 3.228 0.030 2 191 24 24 ARG C C 176.136 0.300 1 192 24 24 ARG HB2 H 1.839 0.030 2 193 24 24 ARG HD2 H 3.314 0.030 2 194 24 24 ARG HG2 H 1.722 0.030 2 195 25 25 ARG N N 127.212 0.300 1 196 25 25 ARG H H 8.379 0.030 1 197 25 25 ARG CA C 58.968 0.300 1 198 25 25 ARG HA H 3.047 0.030 1 199 25 25 ARG CB C 28.874 0.300 1 200 25 25 ARG HB3 H 1.088 0.030 2 201 25 25 ARG CG C 26.721 0.300 1 202 25 25 ARG HG3 H 1.473 0.030 2 203 25 25 ARG CD C 42.761 0.300 1 204 25 25 ARG HD3 H 3.082 0.030 2 205 25 25 ARG C C 178.039 0.300 1 206 25 25 ARG HB2 H 1.465 0.030 2 207 25 25 ARG HD2 H 3.008 0.030 2 208 25 25 ARG HG2 H 1.258 0.030 2 209 26 26 LEU N N 117.424 0.300 1 210 26 26 LEU H H 8.321 0.030 1 211 26 26 LEU CA C 57.922 0.300 1 212 26 26 LEU HA H 4.008 0.030 1 213 26 26 LEU CB C 42.295 0.300 1 214 26 26 LEU HB3 H 1.375 0.030 2 215 26 26 LEU CG C 26.870 0.300 1 216 26 26 LEU HG H 1.518 0.030 1 217 26 26 LEU CD1 C 24.667 0.300 1 218 26 26 LEU HD1 H 0.846 0.030 1 219 26 26 LEU CD2 C 24.667 0.300 1 220 26 26 LEU HD2 H 0.846 0.030 1 221 26 26 LEU C C 178.591 0.300 1 222 26 26 LEU HB2 H 1.524 0.030 2 223 27 27 ASP N N 116.153 0.300 1 224 27 27 ASP H H 6.677 0.030 1 225 27 27 ASP CA C 56.775 0.300 1 226 27 27 ASP HA H 4.419 0.030 1 227 27 27 ASP CB C 40.901 0.300 1 228 27 27 ASP HB3 H 2.818 0.030 2 229 27 27 ASP C C 178.564 0.300 1 230 27 27 ASP HB2 H 2.739 0.030 2 231 28 28 LEU N N 122.965 0.300 1 232 28 28 LEU H H 7.010 0.030 1 233 28 28 LEU CA C 57.793 0.300 1 234 28 28 LEU HA H 3.620 0.030 1 235 28 28 LEU CB C 40.261 0.300 1 236 28 28 LEU HB3 H 1.324 0.030 2 237 28 28 LEU CG C 27.467 0.300 1 238 28 28 LEU HG H 1.685 0.030 1 239 28 28 LEU CD1 C 26.609 0.300 2 240 28 28 LEU HD1 H 1.001 0.030 1 241 28 28 LEU CD2 C 22.769 0.300 2 242 28 28 LEU HD2 H 1.114 0.030 1 243 28 28 LEU C C 177.807 0.300 1 244 28 28 LEU HB2 H 2.020 0.030 2 245 29 29 ASP N N 120.296 0.300 1 246 29 29 ASP H H 8.371 0.030 1 247 29 29 ASP CA C 57.703 0.300 1 248 29 29 ASP HA H 4.299 0.030 1 249 29 29 ASP CB C 39.968 0.300 1 250 29 29 ASP HB3 H 2.685 0.030 2 251 29 29 ASP C C 179.252 0.300 1 252 29 29 ASP HB2 H 2.570 0.030 2 253 30 30 PHE N N 118.906 0.300 1 254 30 30 PHE H H 7.830 0.030 1 255 30 30 PHE CA C 60.984 0.300 1 256 30 30 PHE HA H 4.238 0.030 1 257 30 30 PHE CB C 38.859 0.300 1 258 30 30 PHE HB3 H 3.207 0.030 2 259 30 30 PHE CD1 C 131.486 0.300 1 260 30 30 PHE HD1 H 7.312 0.030 1 261 30 30 PHE CD2 C 131.486 0.300 1 262 30 30 PHE HD2 H 7.312 0.030 1 263 30 30 PHE CE1 C 131.489 0.300 1 264 30 30 PHE HE1 H 7.325 0.030 1 265 30 30 PHE CE2 C 131.489 0.300 1 266 30 30 PHE HE2 H 7.325 0.030 1 267 30 30 PHE CZ C 129.880 0.300 1 268 30 30 PHE HZ H 7.287 0.030 1 269 30 30 PHE C C 178.386 0.300 1 270 30 30 PHE HB2 H 3.108 0.030 2 271 31 31 HIS N N 119.537 0.300 1 272 31 31 HIS H H 7.773 0.030 1 273 31 31 HIS CA C 58.968 0.300 1 274 31 31 HIS HA H 4.244 0.030 1 275 31 31 HIS CB C 28.055 0.300 1 276 31 31 HIS HB3 H 3.115 0.030 2 277 31 31 HIS CD2 C 126.500 0.300 1 278 31 31 HIS HD2 H 6.942 0.030 1 279 31 31 HIS CE1 C 139.414 0.300 1 280 31 31 HIS HE1 H 7.886 0.030 1 281 31 31 HIS C C 176.042 0.300 1 282 31 31 HIS HB2 H 3.357 0.030 2 283 32 32 GLN N N 114.850 0.300 1 284 32 32 GLN H H 8.297 0.030 1 285 32 32 GLN CA C 59.097 0.300 1 286 32 32 GLN HA H 3.694 0.030 1 287 32 32 GLN CB C 28.158 0.300 1 288 32 32 GLN HB3 H 2.293 0.030 2 289 32 32 GLN CG C 34.986 0.300 1 290 32 32 GLN HG3 H 2.823 0.030 1 291 32 32 GLN NE2 N 112.357 0.300 1 292 32 32 GLN HE21 H 7.492 0.030 2 293 32 32 GLN HE22 H 7.091 0.030 2 294 32 32 GLN C C 177.287 0.300 1 295 32 32 GLN HB2 H 2.261 0.030 2 296 32 32 GLN HG2 H 2.823 0.030 1 297 33 33 ARG N N 117.557 0.300 1 298 33 33 ARG H H 7.132 0.030 1 299 33 33 ARG CA C 58.358 0.300 1 300 33 33 ARG HA H 4.101 0.030 1 301 33 33 ARG CB C 29.730 0.300 1 302 33 33 ARG HB3 H 1.789 0.030 2 303 33 33 ARG CG C 27.137 0.300 1 304 33 33 ARG HG3 H 1.707 0.030 2 305 33 33 ARG CD C 43.491 0.300 1 306 33 33 ARG HD3 H 2.998 0.030 1 307 33 33 ARG C C 178.499 0.300 1 308 33 33 ARG HB2 H 1.679 0.030 2 309 33 33 ARG HD2 H 2.998 0.030 1 310 33 33 ARG HG2 H 1.618 0.030 2 311 34 34 VAL N N 116.405 0.300 1 312 34 34 VAL H H 7.885 0.030 1 313 34 34 VAL CA C 63.968 0.300 1 314 34 34 VAL HA H 3.874 0.030 1 315 34 34 VAL CB C 31.122 0.300 1 316 34 34 VAL HB H 1.890 0.030 1 317 34 34 VAL CG1 C 19.947 0.300 2 318 34 34 VAL HG1 H 0.629 0.030 1 319 34 34 VAL CG2 C 19.654 0.300 2 320 34 34 VAL HG2 H 0.478 0.030 1 321 34 34 VAL C C 177.300 0.300 1 322 35 35 HIS N N 117.405 0.300 1 323 35 35 HIS H H 7.235 0.030 1 324 35 35 HIS CA C 55.330 0.300 1 325 35 35 HIS HA H 4.857 0.030 1 326 35 35 HIS CB C 28.661 0.300 1 327 35 35 HIS HB3 H 3.352 0.030 2 328 35 35 HIS CD2 C 127.642 0.300 1 329 35 35 HIS HD2 H 6.719 0.030 1 330 35 35 HIS CE1 C 139.924 0.300 1 331 35 35 HIS HE1 H 8.037 0.030 1 332 35 35 HIS C C 175.854 0.300 1 333 35 35 HIS HB2 H 3.195 0.030 2 334 36 36 THR N N 112.155 0.300 1 335 36 36 THR H H 7.788 0.030 1 336 36 36 THR CA C 62.772 0.300 1 337 36 36 THR HA H 4.328 0.030 1 338 36 36 THR CB C 69.799 0.300 1 339 36 36 THR HB H 4.313 0.030 1 340 36 36 THR CG2 C 21.642 0.300 1 341 36 36 THR HG2 H 1.239 0.030 1 342 36 36 THR C C 175.542 0.300 1 343 37 37 GLY N N 110.545 0.300 1 344 37 37 GLY H H 8.233 0.030 1 345 37 37 GLY CA C 45.526 0.300 1 346 37 37 GLY HA3 H 4.024 0.030 2 347 37 37 GLY C C 174.293 0.300 1 348 37 37 GLY HA2 H 3.942 0.030 2 349 38 38 GLU N N 120.757 0.300 1 350 38 38 GLU H H 8.087 0.030 1 351 38 38 GLU CA C 56.756 0.300 1 352 38 38 GLU HA H 4.226 0.030 1 353 38 38 GLU CB C 30.420 0.300 1 354 38 38 GLU HB3 H 2.008 0.030 2 355 38 38 GLU CG C 36.277 0.300 1 356 38 38 GLU HG3 H 2.286 0.030 2 357 38 38 GLU C C 176.480 0.300 1 358 38 38 GLU HB2 H 1.952 0.030 2 359 38 38 GLU HG2 H 2.222 0.030 2 360 39 39 LYS N N 122.154 0.300 1 361 39 39 LYS H H 8.322 0.030 1 362 39 39 LYS CA C 56.239 0.300 1 363 39 39 LYS HA H 4.315 0.030 1 364 39 39 LYS CB C 32.799 0.300 1 365 39 39 LYS HB3 H 1.842 0.030 2 366 39 39 LYS CG C 24.729 0.300 1 367 39 39 LYS HG3 H 1.463 0.030 2 368 39 39 LYS CD C 29.038 0.300 1 369 39 39 LYS HD3 H 1.672 0.030 1 370 39 39 LYS CE C 42.211 0.300 1 371 39 39 LYS HE3 H 2.992 0.030 1 372 39 39 LYS C C 176.535 0.300 1 373 39 39 LYS HB2 H 1.760 0.030 2 374 39 39 LYS HD2 H 1.672 0.030 1 375 39 39 LYS HE2 H 2.992 0.030 1 376 39 39 LYS HG2 H 1.410 0.030 2 377 40 40 LEU N N 123.630 0.300 1 378 40 40 LEU H H 8.299 0.030 1 379 40 40 LEU CA C 55.167 0.300 1 380 40 40 LEU HA H 4.398 0.030 1 381 40 40 LEU CB C 42.364 0.300 1 382 40 40 LEU HB3 H 1.671 0.030 2 383 40 40 LEU CG C 26.950 0.300 1 384 40 40 LEU HG H 1.632 0.030 1 385 40 40 LEU CD1 C 25.077 0.300 2 386 40 40 LEU HD1 H 0.912 0.030 1 387 40 40 LEU CD2 C 23.342 0.300 2 388 40 40 LEU HD2 H 0.852 0.030 1 389 40 40 LEU C C 177.392 0.300 1 390 40 40 LEU HB2 H 1.604 0.030 2 391 41 41 SER N N 116.506 0.300 1 392 41 41 SER H H 8.307 0.030 1 393 41 41 SER CA C 58.290 0.300 1 394 41 41 SER HA H 4.449 0.030 1 395 41 41 SER CB C 64.054 0.300 1 396 41 41 SER HB3 H 3.834 0.030 1 397 41 41 SER C C 174.470 0.300 1 398 41 41 SER HB2 H 3.834 0.030 1 399 42 42 GLY N N 110.630 0.300 1 400 42 42 GLY H H 8.215 0.030 1 401 42 42 GLY CA C 44.768 0.300 1 402 42 42 GLY HA3 H 4.145 0.030 1 403 42 42 GLY C C 171.726 0.300 1 404 42 42 GLY HA2 H 4.145 0.030 1 405 43 43 PRO CA C 63.300 0.300 1 406 43 43 PRO HA H 4.487 0.030 1 407 43 43 PRO CB C 32.225 0.300 1 408 43 43 PRO HB3 H 1.989 0.030 2 409 43 43 PRO CG C 27.168 0.300 1 410 43 43 PRO HG3 H 2.026 0.030 1 411 43 43 PRO CD C 49.807 0.300 1 412 43 43 PRO HD3 H 3.634 0.030 1 413 43 43 PRO C C 177.377 0.300 1 414 43 43 PRO HB2 H 2.307 0.030 2 415 43 43 PRO HD2 H 3.634 0.030 1 416 43 43 PRO HG2 H 2.026 0.030 1 417 44 44 SER N N 116.384 0.300 1 418 44 44 SER H H 8.538 0.030 1 419 44 44 SER CA C 58.396 0.300 1 420 44 44 SER HA H 4.462 0.030 1 421 44 44 SER CB C 63.785 0.300 1 422 44 44 SER HB3 H 3.871 0.030 1 423 44 44 SER C C 174.636 0.300 1 424 44 44 SER HB2 H 3.871 0.030 1 425 45 45 SER N N 117.830 0.300 1 426 45 45 SER H H 8.331 0.030 1 427 45 45 SER CA C 58.388 0.300 1 428 45 45 SER HA H 4.452 0.030 1 429 45 45 SER CB C 64.109 0.300 1 430 45 45 SER HB3 H 3.855 0.030 1 431 45 45 SER C C 173.898 0.300 1 432 45 45 SER HB2 H 3.855 0.030 1 433 46 46 GLY N N 116.868 0.300 1 434 46 46 GLY H H 8.055 0.030 1 435 46 46 GLY CA C 46.227 0.300 1 436 46 46 GLY HA3 H 3.808 0.030 2 437 46 46 GLY C C 178.968 0.300 1 438 46 46 GLY HA2 H 3.768 0.030 2 stop_ save_