data_11595 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Zalpha domain of goldfish ZBP-containing protein kinase ; _BMRB_accession_number 11595 _BMRB_flat_file_name bmr11595.str _Entry_type original _Submission_date 2015-07-07 _Accession_date 2015-07-12 _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 Lee Ae-Ree . . 2 Park Chin-Ju . . 3 Park Jin-Wan . . 4 Kwon Mun-Young . . 5 Choi Yong-Geun . . 6 Kim 'Kyeong Kyu' . . 7 Choi Byong-Seok . . 8 LEE Joon-Hwa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 348 "13C chemical shifts" 169 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-01 original BMRB . stop_ _Original_release_date 2016-02-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the Z-DNA binding domain of PKR-like protein kinase from Carassius auratus and quantitative analyses of the intermediate complex during B-Z transition ; _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 Lee Ae-Ree . . 2 Park Chin-Ju . . 3 Park Jin-Wan . . 4 Kwon Mun-Young . . 5 Choi Yong-Geun . . 6 Kim 'Kyeong Kyu' . . 7 Choi Byong-Seok . . 8 Lee Joon-Hwa . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _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 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Zalpha domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7458.576 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; MSAETQMERKIIDFLRQNGK SIALTIAKEIGLDKSTVNRH LYNLQRSNQVFNSNEKPPVW DLME ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 ALA 4 4 GLU 5 5 THR 6 6 GLN 7 7 MET 8 8 GLU 9 9 ARG 10 10 LYS 11 11 ILE 12 12 ILE 13 13 ASP 14 14 PHE 15 15 LEU 16 16 ARG 17 17 GLN 18 18 ASN 19 19 GLY 20 20 LYS 21 21 SER 22 22 ILE 23 23 ALA 24 24 LEU 25 25 THR 26 26 ILE 27 27 ALA 28 28 LYS 29 29 GLU 30 30 ILE 31 31 GLY 32 32 LEU 33 33 ASP 34 34 LYS 35 35 SER 36 36 THR 37 37 VAL 38 38 ASN 39 39 ARG 40 40 HIS 41 41 LEU 42 42 TYR 43 43 ASN 44 44 LEU 45 45 GLN 46 46 ARG 47 47 SER 48 48 ASN 49 49 GLN 50 50 VAL 51 51 PHE 52 52 ASN 53 53 SER 54 54 ASN 55 55 GLU 56 56 LYS 57 57 PRO 58 58 PRO 59 59 VAL 60 60 TRP 61 61 ASP 62 62 LEU 63 63 MET 64 64 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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 goldfish 7957 Eukaryota Metazoa Carassius auratus 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 $entity 'recombinant technology' . Escherichia coli . pET28a 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 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0 external direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external direct . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 3 3 ALA HA H 4.191 0.005 . 2 3 3 ALA HB H 1.461 0.002 . 3 3 3 ALA CA C 54.665 0.077 . 4 3 3 ALA CB C 18.651 0.199 . 5 4 4 GLU H H 8.446 0.004 . 6 4 4 GLU HA H 4.152 0.016 . 7 4 4 GLU HB2 H 2.359 0.001 . 8 4 4 GLU HB3 H 2.118 0.005 . 9 4 4 GLU CA C 59.635 0.001 . 10 4 4 GLU CB C 29.917 0.003 . 11 4 4 GLU N N 118.659 0.024 . 12 5 5 THR H H 7.867 0.004 . 13 5 5 THR HA H 3.991 0.008 . 14 5 5 THR HB H 4.148 0.002 . 15 5 5 THR HG2 H 1.276 0.002 . 16 5 5 THR CA C 65.283 0.320 . 17 5 5 THR CB C 69.084 0.041 . 18 5 5 THR N N 115.363 0.294 . 19 6 6 GLN H H 8.209 0.003 . 20 6 6 GLN HA H 4.014 0.010 . 21 6 6 GLN HB2 H 2.118 0.003 . 22 6 6 GLN HB3 H 2.118 0.003 . 23 6 6 GLN HG2 H 2.308 0.005 . 24 6 6 GLN HG3 H 2.435 0.003 . 25 6 6 GLN HE21 H 6.885 0.002 . 26 6 6 GLN HE22 H 7.332 0.001 . 27 6 6 GLN CA C 59.149 0.120 . 28 6 6 GLN CB C 28.845 0.008 . 29 6 6 GLN CG C 34.066 0.007 . 30 6 6 GLN N N 120.675 0.110 . 31 6 6 GLN NE2 N 111.637 0.085 . 32 7 7 MET H H 7.874 0.005 . 33 7 7 MET HA H 4.169 0.005 . 34 7 7 MET HB2 H 1.351 0.006 . 35 7 7 MET HB3 H 1.826 0.002 . 36 7 7 MET HG2 H 2.426 0.002 . 37 7 7 MET HG3 H 2.470 0.009 . 38 7 7 MET CA C 57.721 0.122 . 39 7 7 MET CB C 31.582 0.195 . 40 7 7 MET CG C 32.684 0.261 . 41 7 7 MET N N 118.963 0.088 . 42 8 8 GLU H H 7.881 0.002 . 43 8 8 GLU HA H 3.441 0.007 . 44 8 8 GLU HB2 H 1.949 0.004 . 45 8 8 GLU HB3 H 2.268 0.006 . 46 8 8 GLU HG2 H 2.039 0.002 . 47 8 8 GLU HG3 H 2.432 0.005 . 48 8 8 GLU CA C 60.698 0.153 . 49 8 8 GLU CB C 29.787 0.143 . 50 8 8 GLU CG C 37.550 0.169 . 51 8 8 GLU N N 118.788 0.071 . 52 9 9 ARG H H 7.918 0.002 . 53 9 9 ARG HA H 3.904 0.002 . 54 9 9 ARG HB2 H 1.931 0.001 . 55 9 9 ARG HB3 H 1.931 0.001 . 56 9 9 ARG HG2 H 1.749 0.002 . 57 9 9 ARG HG3 H 1.749 0.002 . 58 9 9 ARG HD2 H 3.163 0.002 . 59 9 9 ARG HD3 H 3.163 0.002 . 60 9 9 ARG CA C 58.773 0.082 . 61 9 9 ARG CB C 29.524 0.182 . 62 9 9 ARG CG C 26.764 0.023 . 63 9 9 ARG CD C 42.892 0.042 . 64 9 9 ARG N N 116.604 0.104 . 65 10 10 LYS H H 7.681 0.023 . 66 10 10 LYS HA H 4.119 0.007 . 67 10 10 LYS HB2 H 2.016 0.001 . 68 10 10 LYS HB3 H 1.819 0.002 . 69 10 10 LYS HG2 H 1.492 0.002 . 70 10 10 LYS HG3 H 1.694 0.012 . 71 10 10 LYS HE2 H 2.950 0.001 . 72 10 10 LYS HE3 H 3.166 0.002 . 73 10 10 LYS CA C 59.679 0.101 . 74 10 10 LYS CB C 32.831 0.200 . 75 10 10 LYS CG C 25.621 0.259 . 76 10 10 LYS CD C 29.347 0.005 . 77 10 10 LYS CE C 42.029 0.045 . 78 10 10 LYS N N 119.137 0.066 . 79 11 11 ILE H H 7.709 0.002 . 80 11 11 ILE HA H 3.411 0.006 . 81 11 11 ILE HB H 1.830 0.002 . 82 11 11 ILE HG12 H 1.674 0.002 . 83 11 11 ILE HG13 H 1.674 0.002 . 84 11 11 ILE HG2 H 0.748 0.007 . 85 11 11 ILE HD1 H 0.624 0.006 . 86 11 11 ILE CA C 66.271 0.096 . 87 11 11 ILE CB C 38.204 0.024 . 88 11 11 ILE CG1 C 30.057 0.005 . 89 11 11 ILE CD1 C 14.928 0.005 . 90 11 11 ILE N N 121.244 0.055 . 91 12 12 ILE H H 8.029 0.006 . 92 12 12 ILE HA H 3.604 0.002 . 93 12 12 ILE HB H 2.014 0.005 . 94 12 12 ILE HG12 H 1.246 0.003 . 95 12 12 ILE HG13 H 1.557 0.010 . 96 12 12 ILE HG2 H 0.957 0.001 . 97 12 12 ILE HD1 H 0.733 0.004 . 98 12 12 ILE CA C 64.515 0.125 . 99 12 12 ILE CB C 37.198 0.195 . 100 12 12 ILE CG1 C 28.307 0.170 . 101 12 12 ILE CD1 C 12.277 0.128 . 102 12 12 ILE N N 120.829 0.067 . 103 13 13 ASP H H 8.645 0.003 . 104 13 13 ASP HA H 4.362 0.003 . 105 13 13 ASP HB2 H 2.602 0.003 . 106 13 13 ASP HB3 H 2.782 0.004 . 107 13 13 ASP CA C 57.822 0.002 . 108 13 13 ASP CB C 40.622 0.045 . 109 13 13 ASP N N 118.931 0.076 . 110 14 14 PHE H H 8.066 0.004 . 111 14 14 PHE HA H 4.076 0.003 . 112 14 14 PHE HB2 H 3.152 0.006 . 113 14 14 PHE HB3 H 3.276 0.003 . 114 14 14 PHE HD1 H 7.067 0.008 . 115 14 14 PHE HD2 H 7.067 0.008 . 116 14 14 PHE HE1 H 7.272 0.001 . 117 14 14 PHE HE2 H 7.272 0.001 . 118 14 14 PHE CA C 62.790 0.006 . 119 14 14 PHE CB C 39.346 0.010 . 120 14 14 PHE N N 121.052 0.039 . 121 15 15 LEU H H 8.354 0.001 . 122 15 15 LEU HA H 4.117 0.009 . 123 15 15 LEU HB2 H 1.325 0.012 . 124 15 15 LEU HB3 H 2.105 0.006 . 125 15 15 LEU HG H 1.975 0.004 . 126 15 15 LEU HD1 H 1.026 0.001 . 127 15 15 LEU HD2 H 0.658 0.008 . 128 15 15 LEU CA C 57.552 0.115 . 129 15 15 LEU CB C 42.400 0.128 . 130 15 15 LEU CG C 26.123 0.005 . 131 15 15 LEU CD1 C 23.035 0.005 . 132 15 15 LEU N N 121.103 0.056 . 133 16 16 ARG H H 8.934 0.004 . 134 16 16 ARG HA H 3.838 0.003 . 135 16 16 ARG HB2 H 1.963 0.002 . 136 16 16 ARG HB3 H 1.963 0.002 . 137 16 16 ARG HG2 H 1.590 0.002 . 138 16 16 ARG HG3 H 1.715 0.002 . 139 16 16 ARG HD2 H 3.230 0.002 . 140 16 16 ARG HD3 H 3.230 0.002 . 141 16 16 ARG CA C 60.058 0.094 . 142 16 16 ARG CB C 30.155 0.138 . 143 16 16 ARG CG C 27.795 0.005 . 144 16 16 ARG CD C 43.019 0.017 . 145 16 16 ARG N N 122.293 0.088 . 146 17 17 GLN H H 7.709 0.005 . 147 17 17 GLN HA H 4.092 0.012 . 148 17 17 GLN HB2 H 1.934 0.009 . 149 17 17 GLN HB3 H 1.934 0.009 . 150 17 17 GLN HG2 H 2.341 0.013 . 151 17 17 GLN HG3 H 2.341 0.013 . 152 17 17 GLN HE21 H 6.795 0.002 . 153 17 17 GLN HE22 H 7.411 0.001 . 154 17 17 GLN CA C 57.884 0.026 . 155 17 17 GLN CB C 29.977 0.038 . 156 17 17 GLN N N 115.029 0.124 . 157 17 17 GLN NE2 N 111.581 0.040 . 158 18 18 ASN H H 8.310 0.005 . 159 18 18 ASN HA H 4.488 0.004 . 160 18 18 ASN HB2 H 2.138 0.005 . 161 18 18 ASN HB3 H 1.623 0.005 . 162 18 18 ASN HD21 H 6.120 0.003 . 163 18 18 ASN HD22 H 6.954 0.002 . 164 18 18 ASN CA C 54.530 0.134 . 165 18 18 ASN CB C 41.068 0.112 . 166 18 18 ASN N N 114.527 0.100 . 167 18 18 ASN ND2 N 117.713 0.082 . 168 19 19 GLY H H 7.933 0.003 . 169 19 19 GLY HA2 H 3.909 0.003 . 170 19 19 GLY HA3 H 4.210 0.004 . 171 19 19 GLY CA C 44.385 0.054 . 172 19 19 GLY N N 109.469 0.160 . 173 20 20 LYS H H 7.941 0.006 . 174 20 20 LYS HA H 4.647 0.003 . 175 20 20 LYS HB2 H 1.642 0.006 . 176 20 20 LYS HB3 H 1.642 0.006 . 177 20 20 LYS HG2 H 1.447 0.007 . 178 20 20 LYS HG3 H 1.447 0.007 . 179 20 20 LYS HD2 H 1.258 0.002 . 180 20 20 LYS HD3 H 1.258 0.002 . 181 20 20 LYS HE2 H 2.989 0.002 . 182 20 20 LYS HE3 H 2.989 0.002 . 183 20 20 LYS CA C 56.847 0.058 . 184 20 20 LYS CB C 32.271 0.005 . 185 20 20 LYS N N 117.664 0.036 . 186 21 21 SER H H 8.780 0.003 . 187 21 21 SER HA H 5.232 0.004 . 188 21 21 SER HB2 H 3.881 0.003 . 189 21 21 SER HB3 H 3.670 0.005 . 190 21 21 SER CA C 58.464 0.156 . 191 21 21 SER CB C 69.153 0.071 . 192 21 21 SER N N 117.273 0.055 . 193 22 22 ILE H H 8.548 0.005 . 194 22 22 ILE HA H 4.295 0.002 . 195 22 22 ILE HG12 H 1.425 0.002 . 196 22 22 ILE HG13 H 1.425 0.002 . 197 22 22 ILE HG2 H 1.024 0.002 . 198 22 22 ILE HD1 H 0.748 0.002 . 199 22 22 ILE CA C 61.026 0.002 . 200 22 22 ILE CB C 39.422 0.002 . 201 22 22 ILE N N 117.965 0.044 . 202 23 23 ALA H H 9.924 0.003 . 203 23 23 ALA HA H 3.759 0.007 . 204 23 23 ALA HB H 1.401 0.005 . 205 23 23 ALA CA C 56.410 0.053 . 206 23 23 ALA CB C 18.996 0.040 . 207 23 23 ALA N N 126.307 0.162 . 208 24 24 LEU H H 8.705 0.003 . 209 24 24 LEU HA H 3.871 0.004 . 210 24 24 LEU HB2 H 1.623 0.002 . 211 24 24 LEU HB3 H 1.662 0.008 . 212 24 24 LEU HG H 1.011 0.002 . 213 24 24 LEU HD1 H 0.633 0.002 . 214 24 24 LEU HD2 H 0.774 0.003 . 215 24 24 LEU CA C 58.778 0.004 . 216 24 24 LEU CB C 42.894 0.014 . 217 24 24 LEU N N 116.933 0.054 . 218 25 25 THR H H 6.930 0.006 . 219 25 25 THR HA H 3.867 0.006 . 220 25 25 THR HB H 4.297 0.003 . 221 25 25 THR HG1 H 5.236 0.002 . 222 25 25 THR HG2 H 1.409 0.007 . 223 25 25 THR CA C 66.066 0.032 . 224 25 25 THR CB C 69.173 0.179 . 225 25 25 THR CG2 C 22.731 0.214 . 226 25 25 THR N N 115.406 0.074 . 227 26 26 ILE H H 7.160 0.002 . 228 26 26 ILE HA H 3.788 0.070 . 229 26 26 ILE HB H 1.697 0.009 . 230 26 26 ILE HG12 H 1.747 0.002 . 231 26 26 ILE HG13 H 0.784 0.005 . 232 26 26 ILE HG2 H 0.476 0.006 . 233 26 26 ILE HD1 H 0.633 0.003 . 234 26 26 ILE CA C 65.394 0.012 . 235 26 26 ILE CB C 38.824 0.084 . 236 26 26 ILE CG1 C 27.410 0.246 . 237 26 26 ILE CG2 C 18.012 0.223 . 238 26 26 ILE CD1 C 13.959 0.049 . 239 26 26 ILE N N 119.577 0.040 . 240 27 27 ALA H H 8.301 0.003 . 241 27 27 ALA HA H 3.577 0.004 . 242 27 27 ALA HB H 1.349 0.005 . 243 27 27 ALA CA C 56.054 0.144 . 244 27 27 ALA CB C 17.715 0.178 . 245 27 27 ALA N N 118.316 0.097 . 246 28 28 LYS H H 7.791 0.004 . 247 28 28 LYS HA H 3.971 0.004 . 248 28 28 LYS HB2 H 1.951 0.008 . 249 28 28 LYS HB3 H 1.951 0.008 . 250 28 28 LYS HG2 H 1.415 0.002 . 251 28 28 LYS HG3 H 1.415 0.002 . 252 28 28 LYS CA C 59.108 0.106 . 253 28 28 LYS CB C 32.808 0.139 . 254 28 28 LYS N N 116.377 0.059 . 255 29 29 GLU H H 7.699 0.001 . 256 29 29 GLU HA H 4.151 0.010 . 257 29 29 GLU HB2 H 1.651 0.003 . 258 29 29 GLU HB3 H 1.982 0.013 . 259 29 29 GLU HG2 H 2.425 0.006 . 260 29 29 GLU HG3 H 2.425 0.006 . 261 29 29 GLU CA C 58.624 0.035 . 262 29 29 GLU CB C 30.296 0.123 . 263 29 29 GLU CG C 36.047 0.230 . 264 29 29 GLU N N 116.890 0.074 . 265 30 30 ILE H H 7.942 0.002 . 266 30 30 ILE HA H 4.403 0.002 . 267 30 30 ILE HB H 1.872 0.003 . 268 30 30 ILE HG12 H 1.098 0.006 . 269 30 30 ILE HG13 H 1.313 0.008 . 270 30 30 ILE HG2 H 0.755 0.005 . 271 30 30 ILE HD1 H 0.525 0.006 . 272 30 30 ILE CA C 61.564 0.124 . 273 30 30 ILE CB C 38.507 0.201 . 274 30 30 ILE CG1 C 26.010 0.177 . 275 30 30 ILE CG2 C 16.788 0.206 . 276 30 30 ILE CD1 C 15.184 0.216 . 277 30 30 ILE N N 111.697 0.161 . 278 31 31 GLY H H 7.686 0.003 . 279 31 31 GLY HA2 H 3.818 0.003 . 280 31 31 GLY HA3 H 3.993 0.007 . 281 31 31 GLY CA C 46.907 0.051 . 282 31 31 GLY N N 110.145 0.183 . 283 32 32 LEU H H 7.750 0.001 . 284 32 32 LEU HA H 3.578 0.002 . 285 32 32 LEU HB2 H 1.204 0.003 . 286 32 32 LEU HB3 H 1.486 0.011 . 287 32 32 LEU HG H 1.534 0.010 . 288 32 32 LEU HD1 H 0.825 0.003 . 289 32 32 LEU HD2 H 0.941 0.003 . 290 32 32 LEU CA C 52.563 0.182 . 291 32 32 LEU CB C 47.401 0.170 . 292 32 32 LEU CG C 27.119 0.055 . 293 32 32 LEU CD1 C 25.208 0.007 . 294 32 32 LEU CD2 C 23.559 0.087 . 295 32 32 LEU N N 120.320 0.048 . 296 33 33 ASP H H 8.044 0.003 . 297 33 33 ASP HA H 4.576 0.002 . 298 33 33 ASP HB2 H 2.666 0.001 . 299 33 33 ASP HB3 H 2.851 0.007 . 300 33 33 ASP CA C 53.672 0.116 . 301 33 33 ASP CB C 42.421 0.078 . 302 33 33 ASP N N 118.181 0.016 . 303 34 34 LYS H H 8.875 0.002 . 304 34 34 LYS HA H 3.588 0.005 . 305 34 34 LYS HB2 H 1.776 0.002 . 306 34 34 LYS HB3 H 1.776 0.002 . 307 34 34 LYS HG2 H 1.388 0.002 . 308 34 34 LYS HG3 H 1.388 0.002 . 309 34 34 LYS CA C 60.635 0.161 . 310 34 34 LYS CB C 32.271 0.021 . 311 34 34 LYS CG C 24.422 0.005 . 312 34 34 LYS N N 122.963 0.024 . 313 35 35 SER H H 8.534 0.003 . 314 35 35 SER HA H 3.933 0.005 . 315 35 35 SER HB2 H 4.241 0.007 . 316 35 35 SER HB3 H 4.241 0.007 . 317 35 35 SER CA C 59.988 0.005 . 318 35 35 SER CB C 62.126 0.083 . 319 35 35 SER N N 114.542 0.105 . 320 36 36 THR H H 7.862 0.002 . 321 36 36 THR HA H 3.812 0.009 . 322 36 36 THR HB H 4.202 0.004 . 323 36 36 THR HG2 H 1.283 0.004 . 324 36 36 THR CA C 66.786 0.066 . 325 36 36 THR CB C 68.266 0.394 . 326 36 36 THR CG2 C 22.857 0.005 . 327 36 36 THR N N 121.734 0.091 . 328 37 37 VAL H H 7.866 0.004 . 329 37 37 VAL HA H 3.376 0.002 . 330 37 37 VAL HB H 1.965 0.002 . 331 37 37 VAL HG1 H 0.758 0.001 . 332 37 37 VAL HG2 H 0.772 0.002 . 333 37 37 VAL CA C 67.951 0.045 . 334 37 37 VAL CB C 31.527 0.200 . 335 37 37 VAL CG1 C 24.770 0.103 . 336 37 37 VAL CG2 C 21.319 0.031 . 337 37 37 VAL N N 120.904 0.097 . 338 38 38 ASN H H 8.313 0.004 . 339 38 38 ASN HA H 4.267 0.007 . 340 38 38 ASN HB2 H 2.614 0.004 . 341 38 38 ASN HB3 H 2.800 0.005 . 342 38 38 ASN HD21 H 7.359 0.002 . 343 38 38 ASN HD22 H 6.720 0.004 . 344 38 38 ASN CA C 56.098 0.012 . 345 38 38 ASN CB C 37.945 0.033 . 346 38 38 ASN N N 117.527 0.140 . 347 38 38 ASN ND2 N 108.115 0.033 . 348 39 39 ARG H H 7.557 0.003 . 349 39 39 ARG HA H 3.982 0.002 . 350 39 39 ARG HB2 H 1.799 0.006 . 351 39 39 ARG HB3 H 1.799 0.006 . 352 39 39 ARG HG2 H 1.309 0.012 . 353 39 39 ARG HG3 H 1.589 0.003 . 354 39 39 ARG HD2 H 3.069 0.004 . 355 39 39 ARG HD3 H 3.155 0.008 . 356 39 39 ARG CA C 59.980 0.116 . 357 39 39 ARG CB C 29.810 0.144 . 358 39 39 ARG CG C 27.654 0.003 . 359 39 39 ARG CD C 43.605 0.094 . 360 39 39 ARG N N 120.346 0.049 . 361 40 40 HIS H H 7.570 0.002 . 362 40 40 HIS HA H 4.519 0.004 . 363 40 40 HIS HB2 H 2.662 0.002 . 364 40 40 HIS HB3 H 2.938 0.004 . 365 40 40 HIS HD2 H 6.527 0.003 . 366 40 40 HIS CA C 59.882 0.123 . 367 40 40 HIS CB C 31.338 0.121 . 368 40 40 HIS N N 116.933 0.064 . 369 41 41 LEU H H 8.598 0.001 . 370 41 41 LEU HA H 3.500 0.004 . 371 41 41 LEU HB2 H -0.908 0.006 . 372 41 41 LEU HB3 H 1.019 0.004 . 373 41 41 LEU HG H 1.176 0.003 . 374 41 41 LEU HD1 H -0.501 0.004 . 375 41 41 LEU HD2 H 0.043 0.008 . 376 41 41 LEU CA C 58.571 0.098 . 377 41 41 LEU CB C 39.445 0.203 . 378 41 41 LEU CG C 26.163 0.068 . 379 41 41 LEU CD1 C 24.413 0.112 . 380 41 41 LEU CD2 C 21.538 0.120 . 381 41 41 LEU N N 121.092 0.040 . 382 42 42 TYR H H 8.234 0.002 . 383 42 42 TYR HA H 4.385 0.002 . 384 42 42 TYR HB2 H 3.060 0.001 . 385 42 42 TYR HB3 H 3.194 0.007 . 386 42 42 TYR HD1 H 7.329 0.001 . 387 42 42 TYR HD2 H 7.329 0.001 . 388 42 42 TYR CA C 61.734 0.156 . 389 42 42 TYR CB C 37.058 0.153 . 390 42 42 TYR N N 117.276 0.091 . 391 43 43 ASN H H 7.814 0.004 . 392 43 43 ASN HA H 4.536 0.005 . 393 43 43 ASN HB2 H 2.982 0.003 . 394 43 43 ASN HB3 H 3.140 0.005 . 395 43 43 ASN HD21 H 8.607 0.003 . 396 43 43 ASN HD22 H 6.775 0.001 . 397 43 43 ASN CA C 56.603 0.102 . 398 43 43 ASN CB C 37.780 0.140 . 399 43 43 ASN N N 120.795 0.065 . 400 43 43 ASN ND2 N 113.835 0.076 . 401 44 44 LEU H H 8.780 0.005 . 402 44 44 LEU HA H 4.183 0.007 . 403 44 44 LEU HB2 H 1.203 0.007 . 404 44 44 LEU HB3 H 2.054 0.006 . 405 44 44 LEU HG H 1.835 0.004 . 406 44 44 LEU HD1 H 0.696 0.004 . 407 44 44 LEU HD2 H 0.784 0.003 . 408 44 44 LEU CA C 57.311 0.096 . 409 44 44 LEU CB C 43.783 0.125 . 410 44 44 LEU CG C 27.160 0.005 . 411 44 44 LEU CD1 C 25.101 0.022 . 412 44 44 LEU CD2 C 23.661 0.005 . 413 44 44 LEU N N 123.046 0.124 . 414 45 45 GLN H H 8.909 0.003 . 415 45 45 GLN HA H 4.503 0.010 . 416 45 45 GLN HB2 H 2.314 0.012 . 417 45 45 GLN HB3 H 2.694 0.010 . 418 45 45 GLN HG2 H 2.580 0.005 . 419 45 45 GLN HG3 H 2.734 0.004 . 420 45 45 GLN HE21 H 6.782 0.004 . 421 45 45 GLN HE22 H 7.804 0.003 . 422 45 45 GLN CA C 59.349 0.005 . 423 45 45 GLN CB C 29.739 0.052 . 424 45 45 GLN CG C 34.199 0.061 . 425 45 45 GLN N N 124.963 0.077 . 426 45 45 GLN NE2 N 110.445 0.069 . 427 46 46 ARG H H 8.079 0.003 . 428 46 46 ARG HA H 4.233 0.003 . 429 46 46 ARG HB2 H 2.074 0.005 . 430 46 46 ARG HB3 H 2.074 0.005 . 431 46 46 ARG HG2 H 1.753 0.003 . 432 46 46 ARG HG3 H 1.922 0.016 . 433 46 46 ARG HD2 H 3.269 0.002 . 434 46 46 ARG HD3 H 3.269 0.002 . 435 46 46 ARG HE H 6.605 0.001 . 436 46 46 ARG CA C 59.342 0.180 . 437 46 46 ARG CB C 30.145 0.175 . 438 46 46 ARG CG C 28.258 0.244 . 439 46 46 ARG CD C 43.444 0.034 . 440 46 46 ARG N N 122.599 0.080 . 441 47 47 SER H H 7.574 0.004 . 442 47 47 SER HA H 4.652 0.002 . 443 47 47 SER HB2 H 4.214 0.006 . 444 47 47 SER HB3 H 3.959 0.008 . 445 47 47 SER CA C 57.833 0.108 . 446 47 47 SER CB C 63.050 0.161 . 447 47 47 SER N N 110.733 0.173 . 448 48 48 ASN H H 8.209 0.004 . 449 48 48 ASN HA H 4.626 0.002 . 450 48 48 ASN HB2 H 3.164 0.001 . 451 48 48 ASN HB3 H 2.920 0.006 . 452 48 48 ASN HD21 H 6.838 0.002 . 453 48 48 ASN HD22 H 7.532 0.002 . 454 48 48 ASN CA C 55.041 0.126 . 455 48 48 ASN CB C 37.448 0.088 . 456 48 48 ASN N N 116.340 0.054 . 457 48 48 ASN ND2 N 111.975 0.011 . 458 49 49 GLN H H 8.611 0.004 . 459 49 49 GLN HA H 4.619 0.001 . 460 49 49 GLN HB2 H 1.942 0.002 . 461 49 49 GLN HB3 H 2.242 0.005 . 462 49 49 GLN HE21 H 6.791 0.002 . 463 49 49 GLN HE22 H 7.801 0.002 . 464 49 49 GLN CA C 57.682 0.059 . 465 49 49 GLN CB C 32.258 0.019 . 466 49 49 GLN N N 111.815 0.150 . 467 49 49 GLN NE2 N 110.499 0.005 . 468 50 50 VAL H H 7.271 0.003 . 469 50 50 VAL HA H 5.499 0.005 . 470 50 50 VAL HB H 2.415 0.003 . 471 50 50 VAL HG1 H 0.770 0.003 . 472 50 50 VAL HG2 H 0.780 0.002 . 473 50 50 VAL CA C 58.630 0.088 . 474 50 50 VAL CB C 36.763 0.176 . 475 50 50 VAL CG1 C 22.157 0.049 . 476 50 50 VAL CG2 C 20.292 0.059 . 477 50 50 VAL N N 109.293 0.140 . 478 51 51 PHE H H 9.129 0.002 . 479 51 51 PHE HA H 5.179 0.005 . 480 51 51 PHE HB2 H 3.168 0.007 . 481 51 51 PHE HB3 H 3.223 0.012 . 482 51 51 PHE HD1 H 6.902 0.002 . 483 51 51 PHE HD2 H 6.902 0.002 . 484 51 51 PHE HE1 H 7.085 0.004 . 485 51 51 PHE HE2 H 7.085 0.004 . 486 51 51 PHE CA C 56.366 0.073 . 487 51 51 PHE CB C 42.614 0.031 . 488 51 51 PHE N N 117.699 0.066 . 489 52 52 ASN H H 8.326 0.005 . 490 52 52 ASN HA H 4.909 0.006 . 491 52 52 ASN HB2 H 0.388 0.002 . 492 52 52 ASN HB3 H 1.514 0.006 . 493 52 52 ASN HD21 H 6.692 0.007 . 494 52 52 ASN CA C 51.202 0.129 . 495 52 52 ASN CB C 40.744 0.191 . 496 52 52 ASN N N 115.873 0.122 . 497 52 52 ASN ND2 N 113.789 0.023 . 498 53 53 SER H H 8.083 0.003 . 499 53 53 SER HA H 4.679 0.007 . 500 53 53 SER HB2 H 3.834 0.005 . 501 53 53 SER HB3 H 4.116 0.002 . 502 53 53 SER CA C 56.919 0.082 . 503 53 53 SER CB C 64.144 0.147 . 504 53 53 SER N N 115.284 0.065 . 505 54 54 ASN H H 8.817 0.007 . 506 54 54 ASN HA H 4.484 0.007 . 507 54 54 ASN HB2 H 2.767 0.003 . 508 54 54 ASN HB3 H 2.985 0.001 . 509 54 54 ASN HD21 H 6.830 0.002 . 510 54 54 ASN HD22 H 7.527 0.002 . 511 54 54 ASN CA C 54.053 0.056 . 512 54 54 ASN CB C 37.918 0.013 . 513 54 54 ASN N N 116.294 0.100 . 514 54 54 ASN ND2 N 112.401 0.035 . 515 55 55 GLU H H 7.771 0.007 . 516 55 55 GLU HA H 4.138 0.003 . 517 55 55 GLU HB2 H 1.846 0.005 . 518 55 55 GLU HB3 H 1.985 0.002 . 519 55 55 GLU HG2 H 2.254 0.001 . 520 55 55 GLU HG3 H 2.122 0.002 . 521 55 55 GLU CA C 56.497 0.096 . 522 55 55 GLU CB C 31.565 0.179 . 523 55 55 GLU CG C 37.175 0.126 . 524 55 55 GLU N N 117.973 0.077 . 525 56 56 LYS H H 8.137 0.005 . 526 56 56 LYS HA H 4.681 0.002 . 527 56 56 LYS HB2 H 1.688 0.002 . 528 56 56 LYS HB3 H 1.688 0.002 . 529 56 56 LYS HG2 H 1.252 0.007 . 530 56 56 LYS HG3 H 1.356 0.003 . 531 56 56 LYS CA C 52.632 0.113 . 532 56 56 LYS CB C 33.879 0.100 . 533 56 56 LYS CG C 24.821 0.093 . 534 56 56 LYS N N 118.797 0.039 . 535 58 58 PRO CA C 63.933 0.005 . 536 58 58 PRO CB C 32.239 0.005 . 537 59 59 VAL H H 7.586 0.004 . 538 59 59 VAL HA H 3.902 0.007 . 539 59 59 VAL HB H 1.751 0.003 . 540 59 59 VAL HG1 H 0.718 0.006 . 541 59 59 VAL HG2 H 0.781 0.005 . 542 59 59 VAL CA C 61.633 0.127 . 543 59 59 VAL CB C 32.422 0.103 . 544 59 59 VAL CG1 C 22.425 0.077 . 545 59 59 VAL CG2 C 21.333 0.019 . 546 59 59 VAL N N 120.888 0.093 . 547 60 60 TRP H H 8.773 0.002 . 548 60 60 TRP HA H 4.873 0.006 . 549 60 60 TRP HB2 H 3.069 0.002 . 550 60 60 TRP HB3 H 2.784 0.008 . 551 60 60 TRP HD1 H 7.186 0.018 . 552 60 60 TRP HE1 H 10.179 0.003 . 553 60 60 TRP CA C 56.713 0.031 . 554 60 60 TRP CB C 31.297 0.001 . 555 60 60 TRP N N 131.049 0.210 . 556 60 60 TRP NE1 N 129.907 0.075 . 557 61 61 ASP H H 8.251 0.004 . 558 61 61 ASP HA H 4.901 0.016 . 559 61 61 ASP HB2 H 2.192 0.002 . 560 61 61 ASP HB3 H 2.230 0.013 . 561 61 61 ASP CA C 51.649 0.177 . 562 61 61 ASP CB C 45.036 0.124 . 563 61 61 ASP N N 116.422 0.077 . 564 62 62 LEU H H 9.059 0.005 . 565 62 62 LEU HA H 4.617 0.002 . 566 62 62 LEU HB2 H 1.671 0.008 . 567 62 62 LEU HB3 H 1.671 0.008 . 568 62 62 LEU CA C 55.001 0.014 . 569 62 62 LEU CB C 43.473 0.037 . 570 62 62 LEU N N 120.209 0.031 . 571 63 63 MET H H 7.603 0.007 . 572 63 63 MET HA H 4.493 0.001 . 573 63 63 MET HB2 H 1.667 0.003 . 574 63 63 MET HB3 H 1.667 0.003 . 575 63 63 MET CA C 56.018 0.005 . 576 63 63 MET CB C 33.414 0.034 . 577 63 63 MET N N 120.182 0.029 . 578 64 64 GLU H H 8.453 0.004 . 579 64 64 GLU HA H 4.351 0.001 . 580 64 64 GLU HB2 H 2.009 0.008 . 581 64 64 GLU HB3 H 2.009 0.008 . 582 64 64 GLU HG2 H 2.210 0.005 . 583 64 64 GLU HG3 H 2.210 0.005 . 584 64 64 GLU CA C 56.660 0.005 . 585 64 64 GLU CB C 30.780 0.025 . 586 64 64 GLU CG C 36.679 0.005 . 587 64 64 GLU N N 121.939 0.136 . stop_ save_