data_15476 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the folded N-terminal fragment of UPF0291 protein ynzC from Bacillus subtilis. Northeast Structural Genomics target SR384-1-46. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Sharma Seema . . 3 Huang Yuanpeng J. . 4 Zhao Li . . 5 Owens Leah A. . 6 Stokes Kate . . 7 Jiang Mei . . 8 Xiao Rong . . 9 Baran Micheal C. . 10 Swapna Gurla V.T. . 11 Acton Thomas B. . 12 Montelione Gaetano T. . stop_ _BMRB_accession_number 15476 _BMRB_flat_file_name bmr15476.str _Entry_type new _Submission_date 2007-09-18 _Accession_date 2007-09-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 356 "13C chemical shifts" 221 "15N chemical shifts" 52 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR structure of the folded N-terminal fragment of UPF0291 protein ynzC from Bacillus subtilis. Northeast Structural Genomics target SR384-1-46. ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Sharma Seema . . 3 Huang Yuanpeng J. . 4 Zhao Li . . 5 Owens Leah A. . 6 Stokes Kate . . 7 Jiang Mei . . 8 Xiao Rong . . 9 Baran Micheal C. . 10 Swapna Gurla V.T. . 11 Acton Thomas B. . 12 Montelione Gaetano T. . stop_ _Journal_abbreviation "Not known" _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword solution NMR structure "construct optimization" stop_ save_ save_assembly _Saveframe_category molecular_system _Mol_system_name SR384-1-46 loop_ _Mol_system_component_name _Mol_label SR384-1-46 $SR384-1-46 stop_ _System_molecular_weight 6290.30 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _Details monomer save_ save_SR384-1-46 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SR384-1-46 _Molecular_mass 6290.301 _Mol_thiol_state "not present" loop_ _Biological_function unknown stop_ _Residue_count 54 _Mol_residue_sequence ; MISNAKIARINELAAKAKAG VITEEEKAEQQKLRQEYLKG FRSSMKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 SER 4 ASN 5 ALA 6 LYS 7 ILE 8 ALA 9 ARG 10 ILE 11 ASN 12 GLU 13 LEU 14 ALA 15 ALA 16 LYS 17 ALA 18 LYS 19 ALA 20 GLY 21 VAL 22 ILE 23 THR 24 GLU 25 GLU 26 GLU 27 LYS 28 ALA 29 GLU 30 GLN 31 GLN 32 LYS 33 LEU 34 ARG 35 GLN 36 GLU 37 TYR 38 LEU 39 LYS 40 GLY 41 PHE 42 ARG 43 SER 44 SER 45 MET 46 LYS 47 LEU 48 GLU 49 HIS 50 HIS 51 HIS 52 HIS 53 HIS 54 HIS stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name SWS YNZC_BACSU ynzC stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SR384-1-46 "Bacillus subtilis" 1423 Bacteria ? Bacillus subtilis stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $SR384-1-46 "recombinant technology" ? Escherichia coli BL21(DE3)MGK SR384-1-46-21.1 "pET21 vector" stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SR384-1-46 1.36 mM "[U-100% 13C; U-100% 15N]" MES 20 mM "natural abundance" "sodium chloride" 100 mM "natural abundance" DTT 10 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SR384-1-46 1.1 mM "[U-5% 13C; U-100% 15N]" MES 20 mM "natural abundance" "sodium chloride" 100 mM "natural abundance" DTT 10 mM "natural abundance" "calcium chloride" 5 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" stop_ save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address "Bruker Biospin" ? ? stop_ loop_ _Task collection stop_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address "Zimmerman, Moseley, Kulikowski and Montelione" ? ? stop_ loop_ _Task "chemical shift assignment" stop_ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address "Guntert, Mumenthaler and Wuthrich" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address "Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax" ? ? stop_ loop_ _Task processing stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 loop_ _Vendor _Address _Electronic_address "Huang, Tejero, Powers and Montelione" ? ? stop_ loop_ _Task "data analysis" "RPF calculation" stop_ save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address "Bhattacharya and Montelione" ? ? stop_ loop_ _Task "structure validation" stop_ save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 5.0 loop_ _Vendor _Address _Electronic_address "Tejero and Montelione" ? ? stop_ loop_ _Task "PDB analysis" stop_ save_ save_Procheck _Saveframe_category software _Name Procheck loop_ _Vendor _Address _Electronic_address ; Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Th ; ? ? stop_ loop_ _Task "structure validation" stop_ save_ save_MolProbity _Saveframe_category software _Name MolProbity loop_ _Vendor _Address _Electronic_address Richardson ? ? stop_ loop_ _Task "structure validation" stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard ? ? stop_ loop_ _Task "peak picking" "data analysis" stop_ save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian ? ? stop_ loop_ _Task collection stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details TXI save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details "HCN cryoprobe" save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CA)CO" _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HN(CO)CACB" _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-COSY" _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CCH-TOCSY" _Sample_label $sample_1 save_ save_3D_simultaneous_CN-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D simultaneous CN-NOESY" _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNHA" _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_stereospecific_Leu/Val_methyl_12 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC stereospecific Leu/Val methyl" _Sample_label $sample_2 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 ? K pH 6.5 ? pH pressure 1 ? atm "ionic strength" 100 ? mM stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 0.00 internal direct cylindrical "separate tube (no insert) not similar to the experimental sample tube" parallel 1.000000000 DSS C 13 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $SPARKY 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 SR384-1-46 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 MET HA H 4.052 0.02 1 2 1 1 MET HB2 H 2.093 0.02 2 3 1 1 MET HB3 H 2.093 0.02 2 4 1 1 MET HG2 H 2.644 0.02 2 5 1 1 MET HG3 H 2.644 0.02 2 6 1 1 MET CA C 55.026 0.2 1 7 1 1 MET CB C 33.405 0.2 1 8 1 1 MET CG C 31.122 0.2 1 9 2 2 ILE HA H 4.350 0.02 1 10 2 2 ILE HB H 1.918 0.02 1 11 2 2 ILE HD1 H 0.866 0.02 1 12 2 2 ILE HG12 H 1.571 0.02 2 13 2 2 ILE HG13 H 1.347 0.02 2 14 2 2 ILE HG2 H 0.975 0.02 1 15 2 2 ILE C C 174.508 0.2 1 16 2 2 ILE CA C 61.095 0.2 1 17 2 2 ILE CB C 39.193 0.2 1 18 2 2 ILE CD1 C 13.882 0.2 1 19 2 2 ILE CG1 C 27.221 0.2 1 20 2 2 ILE CG2 C 17.466 0.2 1 21 3 3 SER H H 8.112 0.02 1 22 3 3 SER HA H 4.414 0.02 1 23 3 3 SER HB2 H 4.219 0.02 2 24 3 3 SER HB3 H 3.973 0.02 2 25 3 3 SER C C 174.652 0.2 1 26 3 3 SER CA C 57.714 0.2 1 27 3 3 SER CB C 64.725 0.2 1 28 3 3 SER N N 119.280 0.2 1 29 4 4 ASN H H 8.832 0.02 1 30 4 4 ASN HA H 4.511 0.02 1 31 4 4 ASN HB2 H 2.841 0.02 2 32 4 4 ASN HB3 H 2.841 0.02 2 33 4 4 ASN HD21 H 7.725 0.02 1 34 4 4 ASN HD22 H 7.000 0.02 1 35 4 4 ASN C C 177.606 0.2 1 36 4 4 ASN CA C 55.617 0.2 1 37 4 4 ASN CB C 37.972 0.2 1 38 4 4 ASN CG C 176.271 0.2 1 39 4 4 ASN N N 120.760 0.2 1 40 4 4 ASN ND2 N 112.906 0.2 1 41 5 5 ALA H H 8.504 0.02 1 42 5 5 ALA HA H 4.191 0.02 1 43 5 5 ALA HB H 1.437 0.02 1 44 5 5 ALA C C 180.504 0.2 1 45 5 5 ALA CA C 54.896 0.2 1 46 5 5 ALA CB C 18.468 0.2 1 47 5 5 ALA N N 123.401 0.2 1 48 6 6 LYS H H 7.844 0.02 1 49 6 6 LYS HA H 4.119 0.02 1 50 6 6 LYS HB2 H 2.000 0.02 2 51 6 6 LYS HB3 H 1.717 0.02 2 52 6 6 LYS HD2 H 1.731 0.02 2 53 6 6 LYS HD3 H 1.678 0.02 2 54 6 6 LYS HE2 H 2.983 0.02 2 55 6 6 LYS HE3 H 2.959 0.02 2 56 6 6 LYS HG2 H 1.522 0.02 2 57 6 6 LYS HG3 H 1.388 0.02 2 58 6 6 LYS C C 178.320 0.2 1 59 6 6 LYS CA C 59.550 0.2 1 60 6 6 LYS CB C 32.639 0.2 1 61 6 6 LYS CD C 29.350 0.2 1 62 6 6 LYS CE C 42.192 0.2 1 63 6 6 LYS CG C 26.773 0.2 1 64 6 6 LYS N N 119.908 0.2 1 65 7 7 ILE H H 7.887 0.02 1 66 7 7 ILE HA H 3.615 0.02 1 67 7 7 ILE HB H 1.928 0.02 1 68 7 7 ILE HD1 H 0.863 0.02 1 69 7 7 ILE HG12 H 1.655 0.02 2 70 7 7 ILE HG13 H 1.102 0.02 2 71 7 7 ILE HG2 H 0.896 0.02 1 72 7 7 ILE C C 177.784 0.2 1 73 7 7 ILE CA C 64.351 0.2 1 74 7 7 ILE CB C 37.623 0.2 1 75 7 7 ILE CD1 C 12.617 0.2 1 76 7 7 ILE CG1 C 28.999 0.2 1 77 7 7 ILE CG2 C 17.205 0.2 1 78 7 7 ILE N N 120.487 0.2 1 79 8 8 ALA H H 8.062 0.02 1 80 8 8 ALA HA H 4.160 0.02 1 81 8 8 ALA HB H 1.478 0.02 1 82 8 8 ALA C C 180.625 0.2 1 83 8 8 ALA CA C 55.102 0.2 1 84 8 8 ALA CB C 17.517 0.2 1 85 8 8 ALA N N 121.576 0.2 1 86 9 9 ARG H H 7.769 0.02 1 87 9 9 ARG HA H 4.226 0.02 1 88 9 9 ARG HB2 H 2.243 0.02 2 89 9 9 ARG HB3 H 1.969 0.02 2 90 9 9 ARG HD2 H 3.458 0.02 2 91 9 9 ARG HD3 H 2.994 0.02 2 92 9 9 ARG HE H 8.007 0.02 1 93 9 9 ARG HG2 H 1.841 0.02 2 94 9 9 ARG HG3 H 1.460 0.02 2 95 9 9 ARG C C 178.076 0.2 1 96 9 9 ARG CA C 57.517 0.2 1 97 9 9 ARG CB C 29.638 0.2 1 98 9 9 ARG CD C 43.191 0.2 1 99 9 9 ARG CG C 26.130 0.2 1 100 9 9 ARG N N 120.694 0.2 1 101 9 9 ARG NE N 85.585 0.2 1 102 10 10 ILE H H 8.462 0.02 1 103 10 10 ILE HA H 3.576 0.02 1 104 10 10 ILE HB H 2.041 0.02 1 105 10 10 ILE HD1 H 0.682 0.02 1 106 10 10 ILE HG12 H 1.905 0.02 2 107 10 10 ILE HG13 H 0.917 0.02 2 108 10 10 ILE HG2 H 0.794 0.02 1 109 10 10 ILE C C 179.221 0.2 1 110 10 10 ILE CA C 66.414 0.2 1 111 10 10 ILE CB C 37.872 0.2 1 112 10 10 ILE CD1 C 13.401 0.2 1 113 10 10 ILE CG1 C 31.233 0.2 1 114 10 10 ILE CG2 C 16.531 0.2 1 115 10 10 ILE N N 121.475 0.2 1 116 11 11 ASN H H 8.161 0.02 1 117 11 11 ASN HA H 4.485 0.02 1 118 11 11 ASN HB2 H 2.900 0.02 2 119 11 11 ASN HB3 H 2.811 0.02 2 120 11 11 ASN HD21 H 7.558 0.02 1 121 11 11 ASN HD22 H 6.881 0.02 1 122 11 11 ASN C C 178.124 0.2 1 123 11 11 ASN CA C 55.961 0.2 1 124 11 11 ASN CB C 37.642 0.2 1 125 11 11 ASN CG C 175.418 0.2 1 126 11 11 ASN N N 119.357 0.2 1 127 11 11 ASN ND2 N 112.248 0.2 1 128 12 12 GLU H H 8.528 0.02 1 129 12 12 GLU HA H 4.111 0.02 1 130 12 12 GLU HB2 H 2.264 0.02 2 131 12 12 GLU HB3 H 2.185 0.02 2 132 12 12 GLU HG2 H 2.388 0.02 2 133 12 12 GLU HG3 H 2.010 0.02 2 134 12 12 GLU C C 179.650 0.2 1 135 12 12 GLU CA C 59.252 0.2 1 136 12 12 GLU CB C 30.026 0.2 1 137 12 12 GLU CG C 36.091 0.2 1 138 12 12 GLU N N 124.689 0.2 1 139 13 13 LEU H H 8.669 0.02 1 140 13 13 LEU HA H 3.948 0.02 1 141 13 13 LEU HB2 H 1.939 0.02 2 142 13 13 LEU HB3 H 1.199 0.02 2 143 13 13 LEU HD1 H 0.778 0.02 1 144 13 13 LEU HD2 H 0.749 0.02 1 145 13 13 LEU HG H 1.772 0.02 1 146 13 13 LEU C C 178.491 0.2 1 147 13 13 LEU CA C 57.835 0.2 1 148 13 13 LEU CB C 41.160 0.2 1 149 13 13 LEU CD1 C 25.584 0.2 1 150 13 13 LEU CD2 C 21.656 0.2 1 151 13 13 LEU CG C 26.709 0.2 1 152 13 13 LEU N N 119.467 0.2 1 153 14 14 ALA H H 8.326 0.02 1 154 14 14 ALA HA H 4.076 0.02 1 155 14 14 ALA HB H 1.525 0.02 1 156 14 14 ALA C C 180.903 0.2 1 157 14 14 ALA CA C 55.100 0.2 1 158 14 14 ALA CB C 17.838 0.2 1 159 14 14 ALA N N 122.290 0.2 1 160 15 15 ALA H H 7.794 0.02 1 161 15 15 ALA HA H 4.176 0.02 1 162 15 15 ALA HB H 1.545 0.02 1 163 15 15 ALA C C 181.255 0.2 1 164 15 15 ALA CA C 55.196 0.2 1 165 15 15 ALA CB C 17.568 0.2 1 166 15 15 ALA N N 121.829 0.2 1 167 16 16 LYS H H 7.977 0.02 1 168 16 16 LYS HA H 4.026 0.02 1 169 16 16 LYS HB2 H 1.896 0.02 2 170 16 16 LYS HB3 H 1.514 0.02 2 171 16 16 LYS HD2 H 1.663 0.02 2 172 16 16 LYS HD3 H 1.548 0.02 2 173 16 16 LYS HE2 H 2.936 0.02 2 174 16 16 LYS HE3 H 2.859 0.02 2 175 16 16 LYS HG2 H 1.775 0.02 2 176 16 16 LYS HG3 H 1.320 0.02 2 177 16 16 LYS C C 179.086 0.2 1 178 16 16 LYS CA C 59.878 0.2 1 179 16 16 LYS CB C 32.727 0.2 1 180 16 16 LYS CD C 29.898 0.2 1 181 16 16 LYS CE C 42.030 0.2 1 182 16 16 LYS CG C 26.123 0.2 1 183 16 16 LYS N N 120.084 0.2 1 184 17 17 ALA H H 8.527 0.02 1 185 17 17 ALA HA H 4.026 0.02 1 186 17 17 ALA HB H 1.573 0.02 1 187 17 17 ALA C C 181.147 0.2 1 188 17 17 ALA CA C 54.993 0.2 1 189 17 17 ALA CB C 17.858 0.2 1 190 17 17 ALA N N 123.164 0.2 1 191 18 18 LYS H H 8.125 0.02 1 192 18 18 LYS HA H 4.053 0.02 1 193 18 18 LYS HB2 H 1.943 0.02 2 194 18 18 LYS HB3 H 1.930 0.02 2 195 18 18 LYS HD2 H 1.701 0.02 2 196 18 18 LYS HD3 H 1.701 0.02 2 197 18 18 LYS HE2 H 2.979 0.02 2 198 18 18 LYS HE3 H 2.979 0.02 2 199 18 18 LYS HG2 H 1.557 0.02 2 200 18 18 LYS HG3 H 1.476 0.02 2 201 18 18 LYS C C 177.994 0.2 1 202 18 18 LYS CA C 58.961 0.2 1 203 18 18 LYS CB C 32.400 0.2 1 204 18 18 LYS CD C 29.364 0.2 1 205 18 18 LYS CE C 42.185 0.2 1 206 18 18 LYS CG C 25.038 0.2 1 207 18 18 LYS N N 120.927 0.2 1 208 19 19 ALA H H 7.659 0.02 1 209 19 19 ALA HA H 4.355 0.02 1 210 19 19 ALA HB H 1.544 0.02 1 211 19 19 ALA C C 177.769 0.2 1 212 19 19 ALA CA C 52.453 0.2 1 213 19 19 ALA CB C 19.483 0.2 1 214 19 19 ALA N N 118.300 0.2 1 215 20 20 GLY H H 7.758 0.02 1 216 20 20 GLY HA2 H 4.180 0.02 2 217 20 20 GLY HA3 H 3.947 0.02 2 218 20 20 GLY C C 175.031 0.2 1 219 20 20 GLY CA C 45.907 0.2 1 220 20 20 GLY N N 105.949 0.2 1 221 21 21 VAL H H 7.678 0.02 1 222 21 21 VAL HA H 4.608 0.02 1 223 21 21 VAL HB H 2.424 0.02 1 224 21 21 VAL HG1 H 0.858 0.02 1 225 21 21 VAL HG2 H 0.859 0.02 1 226 21 21 VAL C C 175.837 0.2 1 227 21 21 VAL CA C 60.158 0.2 1 228 21 21 VAL CB C 32.525 0.2 1 229 21 21 VAL CG1 C 20.969 0.2 1 230 21 21 VAL CG2 C 18.785 0.2 1 231 21 21 VAL N N 109.739 0.2 1 232 22 22 ILE H H 6.842 0.02 1 233 22 22 ILE HA H 4.347 0.02 1 234 22 22 ILE HB H 1.287 0.02 1 235 22 22 ILE HD1 H 0.809 0.02 1 236 22 22 ILE HG12 H 1.799 0.02 2 237 22 22 ILE HG13 H 1.628 0.02 2 238 22 22 ILE HG2 H 0.870 0.02 1 239 22 22 ILE C C 174.145 0.2 1 240 22 22 ILE CA C 61.285 0.2 1 241 22 22 ILE CB C 40.142 0.2 1 242 22 22 ILE CD1 C 13.758 0.2 1 243 22 22 ILE CG1 C 30.502 0.2 1 244 22 22 ILE CG2 C 15.723 0.2 1 245 22 22 ILE N N 124.020 0.2 1 246 23 23 THR H H 9.104 0.02 1 247 23 23 THR HA H 4.597 0.02 1 248 23 23 THR HB H 4.798 0.02 1 249 23 23 THR HG2 H 1.323 0.02 1 250 23 23 THR C C 175.820 0.2 1 251 23 23 THR CA C 61.139 0.2 1 252 23 23 THR CB C 71.396 0.2 1 253 23 23 THR CG2 C 21.650 0.2 1 254 23 23 THR N N 120.184 0.2 1 255 24 24 GLU H H 9.011 0.02 1 256 24 24 GLU HA H 3.965 0.02 1 257 24 24 GLU HB2 H 2.100 0.02 2 258 24 24 GLU HB3 H 2.069 0.02 2 259 24 24 GLU HG2 H 2.421 0.02 2 260 24 24 GLU HG3 H 2.402 0.02 2 261 24 24 GLU C C 180.012 0.2 1 262 24 24 GLU CA C 60.049 0.2 1 263 24 24 GLU CB C 29.095 0.2 1 264 24 24 GLU CG C 36.489 0.2 1 265 24 24 GLU N N 120.289 0.2 1 266 25 25 GLU H H 8.917 0.02 1 267 25 25 GLU HA H 4.116 0.02 1 268 25 25 GLU HB2 H 2.040 0.02 2 269 25 25 GLU HB3 H 1.973 0.02 2 270 25 25 GLU HG2 H 2.414 0.02 2 271 25 25 GLU HG3 H 2.318 0.02 2 272 25 25 GLU C C 180.164 0.2 1 273 25 25 GLU CA C 60.042 0.2 1 274 25 25 GLU CB C 29.131 0.2 1 275 25 25 GLU CG C 36.837 0.2 1 276 25 25 GLU N N 120.676 0.2 1 277 26 26 GLU H H 7.837 0.02 1 278 26 26 GLU HA H 4.074 0.02 1 279 26 26 GLU HB2 H 2.460 0.02 2 280 26 26 GLU HB3 H 1.745 0.02 2 281 26 26 GLU HG2 H 2.354 0.02 2 282 26 26 GLU HG3 H 2.073 0.02 2 283 26 26 GLU C C 179.093 0.2 1 284 26 26 GLU CA C 58.684 0.2 1 285 26 26 GLU CB C 30.606 0.2 1 286 26 26 GLU CG C 37.538 0.2 1 287 26 26 GLU N N 121.997 0.2 1 288 27 27 LYS H H 8.659 0.02 1 289 27 27 LYS HA H 3.964 0.02 1 290 27 27 LYS HB2 H 1.951 0.02 2 291 27 27 LYS HB3 H 1.903 0.02 2 292 27 27 LYS HD2 H 1.664 0.02 2 293 27 27 LYS HD3 H 1.664 0.02 2 294 27 27 LYS HE2 H 2.876 0.02 2 295 27 27 LYS HE3 H 2.800 0.02 2 296 27 27 LYS HG2 H 1.664 0.02 2 297 27 27 LYS HG3 H 1.397 0.02 2 298 27 27 LYS C C 179.776 0.2 1 299 27 27 LYS CA C 60.129 0.2 1 300 27 27 LYS CB C 32.537 0.2 1 301 27 27 LYS CD C 29.901 0.2 1 302 27 27 LYS CE C 42.002 0.2 1 303 27 27 LYS CG C 26.074 0.2 1 304 27 27 LYS N N 121.367 0.2 1 305 28 28 ALA H H 7.648 0.02 1 306 28 28 ALA HA H 4.216 0.02 1 307 28 28 ALA HB H 1.534 0.02 1 308 28 28 ALA C C 180.525 0.2 1 309 28 28 ALA CA C 55.014 0.2 1 310 28 28 ALA CB C 17.610 0.2 1 311 28 28 ALA N N 122.685 0.2 1 312 29 29 GLU H H 7.915 0.02 1 313 29 29 GLU HA H 3.971 0.02 1 314 29 29 GLU HB2 H 2.258 0.02 2 315 29 29 GLU HB3 H 2.047 0.02 2 316 29 29 GLU HG2 H 2.385 0.02 2 317 29 29 GLU HG3 H 2.041 0.02 2 318 29 29 GLU C C 178.193 0.2 1 319 29 29 GLU CA C 59.269 0.2 1 320 29 29 GLU CB C 29.467 0.2 1 321 29 29 GLU CG C 35.082 0.2 1 322 29 29 GLU N N 122.691 0.2 1 323 30 30 GLN H H 8.891 0.02 1 324 30 30 GLN HA H 3.805 0.02 1 325 30 30 GLN HB2 H 2.398 0.02 2 326 30 30 GLN HB3 H 2.092 0.02 2 327 30 30 GLN HE21 H 7.659 0.02 1 328 30 30 GLN HE22 H 6.157 0.02 1 329 30 30 GLN HG2 H 2.358 0.02 2 330 30 30 GLN HG3 H 2.185 0.02 2 331 30 30 GLN C C 177.828 0.2 1 332 30 30 GLN CA C 59.703 0.2 1 333 30 30 GLN CB C 29.404 0.2 1 334 30 30 GLN CD C 178.653 0.2 1 335 30 30 GLN CG C 33.681 0.2 1 336 30 30 GLN N N 119.325 0.2 1 337 30 30 GLN NE2 N 108.422 0.2 1 338 31 31 GLN H H 7.874 0.02 1 339 31 31 GLN HA H 4.085 0.02 1 340 31 31 GLN HB2 H 2.216 0.02 2 341 31 31 GLN HB3 H 2.192 0.02 2 342 31 31 GLN HE21 H 7.489 0.02 1 343 31 31 GLN HE22 H 6.891 0.02 1 344 31 31 GLN HG2 H 2.511 0.02 2 345 31 31 GLN HG3 H 2.484 0.02 2 346 31 31 GLN C C 178.371 0.2 1 347 31 31 GLN CA C 58.842 0.2 1 348 31 31 GLN CB C 28.283 0.2 1 349 31 31 GLN CD C 180.088 0.2 1 350 31 31 GLN CG C 33.406 0.2 1 351 31 31 GLN N N 118.010 0.2 1 352 31 31 GLN NE2 N 111.900 0.2 1 353 32 32 LYS H H 7.739 0.02 1 354 32 32 LYS HA H 4.096 0.02 1 355 32 32 LYS HB2 H 2.028 0.02 2 356 32 32 LYS HB3 H 1.997 0.02 2 357 32 32 LYS HD2 H 1.694 0.02 2 358 32 32 LYS HD3 H 1.694 0.02 2 359 32 32 LYS HE2 H 2.979 0.02 2 360 32 32 LYS HE3 H 2.979 0.02 2 361 32 32 LYS HG2 H 1.608 0.02 2 362 32 32 LYS HG3 H 1.440 0.02 2 363 32 32 LYS C C 179.952 0.2 1 364 32 32 LYS CA C 59.708 0.2 1 365 32 32 LYS CB C 32.403 0.2 1 366 32 32 LYS CD C 29.333 0.2 1 367 32 32 LYS CE C 42.185 0.2 1 368 32 32 LYS CG C 25.051 0.2 1 369 32 32 LYS N N 120.842 0.2 1 370 33 33 LEU H H 8.617 0.02 1 371 33 33 LEU HA H 4.153 0.02 1 372 33 33 LEU HB2 H 1.918 0.02 2 373 33 33 LEU HB3 H 1.353 0.02 2 374 33 33 LEU HD1 H 0.922 0.02 1 375 33 33 LEU HD2 H 0.964 0.02 1 376 33 33 LEU HG H 1.904 0.02 1 377 33 33 LEU C C 179.446 0.2 1 378 33 33 LEU CA C 57.774 0.2 1 379 33 33 LEU CB C 42.585 0.2 1 380 33 33 LEU CD1 C 26.394 0.2 1 381 33 33 LEU CD2 C 22.690 0.2 1 382 33 33 LEU CG C 27.026 0.2 1 383 33 33 LEU N N 120.088 0.2 1 384 34 34 ARG H H 8.413 0.02 1 385 34 34 ARG HA H 4.009 0.02 1 386 34 34 ARG HB2 H 1.961 0.02 2 387 34 34 ARG HB3 H 1.939 0.02 2 388 34 34 ARG HD2 H 3.202 0.02 2 389 34 34 ARG HD3 H 3.147 0.02 2 390 34 34 ARG HG2 H 1.826 0.02 2 391 34 34 ARG HG3 H 1.607 0.02 2 392 34 34 ARG C C 178.614 0.2 1 393 34 34 ARG CA C 59.839 0.2 1 394 34 34 ARG CB C 29.772 0.2 1 395 34 34 ARG CD C 43.454 0.2 1 396 34 34 ARG CG C 27.894 0.2 1 397 34 34 ARG N N 119.206 0.2 1 398 35 35 GLN H H 7.850 0.02 1 399 35 35 GLN HA H 4.085 0.02 1 400 35 35 GLN HB2 H 2.279 0.02 2 401 35 35 GLN HB3 H 2.190 0.02 2 402 35 35 GLN HE21 H 7.492 0.02 1 403 35 35 GLN HE22 H 6.897 0.02 1 404 35 35 GLN HG2 H 2.574 0.02 2 405 35 35 GLN HG3 H 2.488 0.02 2 406 35 35 GLN C C 178.621 0.2 1 407 35 35 GLN CA C 58.771 0.2 1 408 35 35 GLN CB C 28.331 0.2 1 409 35 35 GLN CD C 180.198 0.2 1 410 35 35 GLN CG C 34.090 0.2 1 411 35 35 GLN N N 117.434 0.2 1 412 35 35 GLN NE2 N 111.993 0.2 1 413 36 36 GLU H H 7.939 0.02 1 414 36 36 GLU HA H 4.015 0.02 1 415 36 36 GLU HB2 H 2.172 0.02 2 416 36 36 GLU HB3 H 2.100 0.02 2 417 36 36 GLU HG2 H 2.449 0.02 2 418 36 36 GLU HG3 H 2.186 0.02 2 419 36 36 GLU C C 178.975 0.2 1 420 36 36 GLU CA C 59.271 0.2 1 421 36 36 GLU CB C 29.750 0.2 1 422 36 36 GLU CG C 36.473 0.2 1 423 36 36 GLU N N 119.554 0.2 1 424 37 37 TYR H H 8.578 0.02 1 425 37 37 TYR HA H 4.164 0.02 1 426 37 37 TYR HB2 H 3.252 0.02 2 427 37 37 TYR HB3 H 3.027 0.02 2 428 37 37 TYR HD1 H 7.026 0.02 3 429 37 37 TYR HD2 H 7.026 0.02 3 430 37 37 TYR HE1 H 6.763 0.02 3 431 37 37 TYR HE2 H 6.763 0.02 3 432 37 37 TYR C C 177.550 0.2 1 433 37 37 TYR CA C 60.590 0.2 1 434 37 37 TYR CB C 38.709 0.2 1 435 37 37 TYR CD1 C 132.917 0.2 3 436 37 37 TYR CD2 C 132.917 0.2 3 437 37 37 TYR CE1 C 118.294 0.2 3 438 37 37 TYR CE2 C 118.294 0.2 3 439 37 37 TYR N N 120.782 0.2 1 440 38 38 LEU H H 8.229 0.02 1 441 38 38 LEU HA H 4.072 0.02 1 442 38 38 LEU HB2 H 1.868 0.02 2 443 38 38 LEU HB3 H 1.585 0.02 2 444 38 38 LEU HD1 H 0.922 0.02 1 445 38 38 LEU HD2 H 0.888 0.02 1 446 38 38 LEU HG H 1.868 0.02 1 447 38 38 LEU C C 178.983 0.2 1 448 38 38 LEU CA C 57.053 0.2 1 449 38 38 LEU CB C 42.020 0.2 1 450 38 38 LEU CD1 C 25.277 0.2 1 451 38 38 LEU CD2 C 22.928 0.2 1 452 38 38 LEU CG C 27.095 0.2 1 453 38 38 LEU N N 119.275 0.2 1 454 39 39 LYS H H 7.790 0.02 1 455 39 39 LYS HA H 4.152 0.02 1 456 39 39 LYS HB2 H 1.886 0.02 2 457 39 39 LYS HB3 H 1.886 0.02 2 458 39 39 LYS HD2 H 1.689 0.02 2 459 39 39 LYS HD3 H 1.689 0.02 2 460 39 39 LYS HE2 H 2.975 0.02 2 461 39 39 LYS HE3 H 2.984 0.02 2 462 39 39 LYS HG2 H 1.574 0.02 2 463 39 39 LYS HG3 H 1.454 0.02 2 464 39 39 LYS C C 178.123 0.2 1 465 39 39 LYS CA C 58.197 0.2 1 466 39 39 LYS CB C 32.466 0.2 1 467 39 39 LYS CD C 29.213 0.2 1 468 39 39 LYS CE C 42.174 0.2 1 469 39 39 LYS CG C 25.057 0.2 1 470 39 39 LYS N N 118.917 0.2 1 471 40 40 GLY H H 7.885 0.02 1 472 40 40 GLY HA2 H 3.970 0.02 2 473 40 40 GLY HA3 H 3.768 0.02 2 474 40 40 GLY C C 174.349 0.2 1 475 40 40 GLY CA C 45.758 0.2 1 476 40 40 GLY N N 106.796 0.2 1 477 41 41 PHE H H 7.859 0.02 1 478 41 41 PHE HA H 4.455 0.02 1 479 41 41 PHE HB2 H 3.047 0.02 2 480 41 41 PHE HB3 H 2.891 0.02 2 481 41 41 PHE HD1 H 7.169 0.02 3 482 41 41 PHE HD2 H 7.169 0.02 3 483 41 41 PHE HE1 H 7.186 0.02 3 484 41 41 PHE HE2 H 7.186 0.02 3 485 41 41 PHE HZ H 7.238 0.02 1 486 41 41 PHE C C 176.028 0.2 1 487 41 41 PHE CA C 58.735 0.2 1 488 41 41 PHE CB C 39.408 0.2 1 489 41 41 PHE CD1 C 131.872 0.2 3 490 41 41 PHE CD2 C 131.872 0.2 3 491 41 41 PHE CE1 C 131.422 0.2 3 492 41 41 PHE CE2 C 131.422 0.2 3 493 41 41 PHE CZ C 129.740 0.2 1 494 41 41 PHE N N 120.317 0.2 1 495 42 42 ARG H H 8.044 0.02 1 496 42 42 ARG HA H 4.269 0.02 1 497 42 42 ARG HB2 H 1.850 0.02 2 498 42 42 ARG HB3 H 1.763 0.02 2 499 42 42 ARG HD2 H 3.171 0.02 2 500 42 42 ARG HD3 H 3.171 0.02 2 501 42 42 ARG HG2 H 1.618 0.02 2 502 42 42 ARG HG3 H 1.589 0.02 2 503 42 42 ARG C C 176.487 0.2 1 504 42 42 ARG CA C 56.505 0.2 1 505 42 42 ARG CB C 30.801 0.2 1 506 42 42 ARG CD C 43.437 0.2 1 507 42 42 ARG CG C 27.282 0.2 1 508 42 42 ARG N N 121.581 0.2 1 509 43 43 SER H H 8.218 0.02 1 510 43 43 SER HA H 4.389 0.02 1 511 43 43 SER HB2 H 3.926 0.02 2 512 43 43 SER HB3 H 3.870 0.02 2 513 43 43 SER C C 174.872 0.2 1 514 43 43 SER CA C 58.809 0.2 1 515 43 43 SER CB C 63.615 0.2 1 516 43 43 SER N N 116.338 0.2 1 517 44 44 SER H H 8.247 0.02 1 518 44 44 SER HA H 4.441 0.02 1 519 44 44 SER HB2 H 3.922 0.02 2 520 44 44 SER HB3 H 3.868 0.02 2 521 44 44 SER C C 174.653 0.2 1 522 44 44 SER CA C 58.697 0.2 1 523 44 44 SER CB C 63.743 0.2 1 524 44 44 SER N N 117.375 0.2 1 525 45 45 MET H H 8.194 0.02 1 526 45 45 MET HA H 4.417 0.02 1 527 45 45 MET HB2 H 2.055 0.02 2 528 45 45 MET HB3 H 1.975 0.02 2 529 45 45 MET HG2 H 2.542 0.02 2 530 45 45 MET HG3 H 2.473 0.02 2 531 45 45 MET C C 176.033 0.2 1 532 45 45 MET CA C 55.795 0.2 1 533 45 45 MET CB C 32.840 0.2 1 534 45 45 MET CG C 32.014 0.2 1 535 45 45 MET N N 122.021 0.2 1 536 46 46 LYS H H 8.220 0.02 1 537 46 46 LYS HA H 4.276 0.02 1 538 46 46 LYS HB2 H 1.801 0.02 2 539 46 46 LYS HB3 H 1.730 0.02 2 540 46 46 LYS HD2 H 1.659 0.02 2 541 46 46 LYS HD3 H 1.659 0.02 2 542 46 46 LYS HE2 H 2.975 0.02 2 543 46 46 LYS HE3 H 2.975 0.02 2 544 46 46 LYS HG2 H 1.428 0.02 2 545 46 46 LYS HG3 H 1.358 0.02 2 546 46 46 LYS C C 176.299 0.2 1 547 46 46 LYS CA C 56.399 0.2 1 548 46 46 LYS CB C 32.834 0.2 1 549 46 46 LYS CD C 29.089 0.2 1 550 46 46 LYS CE C 42.169 0.2 1 551 46 46 LYS CG C 24.800 0.2 1 552 46 46 LYS N N 122.277 0.2 1 553 47 47 LEU H H 8.210 0.02 1 554 47 47 LEU HA H 4.299 0.02 1 555 47 47 LEU HB2 H 1.573 0.02 2 556 47 47 LEU HB3 H 1.483 0.02 2 557 47 47 LEU HD1 H 0.881 0.02 1 558 47 47 LEU HD2 H 0.821 0.02 1 559 47 47 LEU HG H 1.561 0.02 1 560 47 47 LEU C C 177.189 0.2 1 561 47 47 LEU CA C 55.134 0.2 1 562 47 47 LEU CB C 42.301 0.2 1 563 47 47 LEU CD1 C 24.964 0.2 1 564 47 47 LEU CD2 C 23.522 0.2 1 565 47 47 LEU CG C 27.118 0.2 1 566 47 47 LEU N N 123.549 0.2 1 567 48 48 GLU H H 8.366 0.02 1 568 48 48 GLU HA H 4.211 0.02 1 569 48 48 GLU HB2 H 1.899 0.02 2 570 48 48 GLU HB3 H 1.840 0.02 2 571 48 48 GLU HG2 H 2.186 0.02 2 572 48 48 GLU HG3 H 2.125 0.02 2 573 48 48 GLU C C 176.152 0.2 1 574 48 48 GLU CA C 56.461 0.2 1 575 48 48 GLU CB C 30.428 0.2 1 576 48 48 GLU CG C 36.149 0.2 1 577 48 48 GLU N N 121.590 0.2 1 stop_ save_