data_15833 save_entry_information _Saveframe_category entry_information _Entry_title ; NMR CHEMICAL SHIFT ASSIGNMENTS OF PUTATIVE UNCHARACTERIZED PROTEIN. FROM METHANOCALDOCOCCUS JANNASCHII, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET GsR195 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 LIU GAOHUA . . 2 ZHAO LI . COLL 3 CICCOSANTI COLLEEN . . 4 JIANG MEI . . 5 XIAO RONG . . 6 SWAPNA G.V.T . . 7 NAIR RAJESH . . 8 EVERETT JOHN K. . 9 ACTON THOMAS B. . 10 ROST BURKHARD . . 11 Montelione GAETANO T. . stop_ _BMRB_accession_number 15833 _BMRB_flat_file_name bmr15833.str _Entry_type new _Submission_date 2008-06-27 _Accession_date 2008-06-27 _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' 459 '13C chemical shifts' 207 '15N chemical shifts' 77 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title N.A. _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 LIU GAOHUA . . 2 XIAO RONG . . 3 Montelione GAETANO . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . save_ save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 16006.114 _Mol_thiol_state 'all free' _Residue_count 146 _Mol_residue_sequence ; MTQKFTKDMTFAQALQTHPG VAGVLRSYNLGCIGCMGAQN ESLEQGANAHGLNVEDILRD LNALALEHHHHHHMTQKFTK DMTFAQALQTHPGVAGVLRS YNLGCIGCMGAQNESLEQGA NAHGLNVEDILRDLNALALE HHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 GLN 4 LYS 5 PHE 6 THR 7 LYS 8 ASP 9 MET 10 THR 11 PHE 12 ALA 13 GLN 14 ALA 15 LEU 16 GLN 17 THR 18 HIS 19 PRO 20 GLY 21 VAL 22 ALA 23 GLY 24 VAL 25 LEU 26 ARG 27 SER 28 TYR 29 ASN 30 LEU 31 GLY 32 CYS 33 ILE 34 GLY 35 CYS 36 MET 37 GLY 38 ALA 39 GLN 40 ASN 41 GLU 42 SER 43 LEU 44 GLU 45 GLN 46 GLY 47 ALA 48 ASN 49 ALA 50 HIS 51 GLY 52 LEU 53 ASN 54 VAL 55 GLU 56 ASP 57 ILE 58 LEU 59 ARG 60 ASP 61 LEU 62 ASN 63 ALA 64 LEU 65 ALA 66 LEU 67 GLU 68 HIS 69 HIS 70 HIS 71 HIS 72 HIS 73 HIS 74 MET 75 THR 76 GLN 77 LYS 78 PHE 79 THR 80 LYS 81 ASP 82 MET 83 THR 84 PHE 85 ALA 86 GLN 87 ALA 88 LEU 89 GLN 90 THR 91 HIS 92 PRO 93 GLY 94 VAL 95 ALA 96 GLY 97 VAL 98 LEU 99 ARG 100 SER 101 TYR 102 ASN 103 LEU 104 GLY 105 CYS 106 ILE 107 GLY 108 CYS 109 MET 110 GLY 111 ALA 112 GLN 113 ASN 114 GLU 115 SER 116 LEU 117 GLU 118 GLN 119 GLY 120 ALA 121 ASN 122 ALA 123 HIS 124 GLY 125 LEU 126 ASN 127 VAL 128 GLU 129 ASP 130 ILE 131 LEU 132 ARG 133 ASP 134 LEU 135 ASN 136 ALA 137 LEU 138 ALA 139 LEU 140 GLU 141 HIS 142 HIS 143 HIS 144 HIS 145 HIS 146 HIS stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Methanococcus jannaschii' 2190 Archaea . Methanococcus jannaschii stop_ save_ 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 . 'pET 21-23C' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 10% D2O, 50 uM DSS and protease inhibitors added NMR buffer pH 4.5 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.11 mM '[U-100% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'NMR buffer pH 4.5,10% D2O, 50 uM DSS, 1x protease inhibitors.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.48 mM '[U-10% 13C; U-100% 15N]' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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' 'geometry optimization' refinement stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 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_XEASY _Saveframe_category software _Name XEASY _Version 1.3.1 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ save_ save_VNMRJ _Saveframe_category software _Name VNMRJ 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 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 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_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_SIMULTANEOUS_CN-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D SIMULTANEOUS CN-NOESY' _Sample_label $sample_1 save_ save_4,3D_GFT_CABCACONHN_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT CABCACONHN' _Sample_label $sample_1 save_ save_4,3D_GFT_HNNCABCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HNNCABCA' _Sample_label $sample_1 save_ save_4,3D_GFT_HABCABCONHN_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4,3D GFT HABCABCONHN' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-COSY' _Sample_label $sample_1 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4.5 . pH pressure 1 . atm 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 ? ? ? 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 $CYANA 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 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 2 1 THR HA H 3.83 . 1 2 2 1 THR HB H 4.04 . 1 3 2 1 THR HG2 H 1.26 . 1 4 2 1 THR CA C 61.3 . 1 5 2 1 THR CB C 68.9 . 1 6 2 1 THR CG2 C 21.4 . 1 7 3 2 GLN H H 8.74 . 1 8 3 2 GLN HA H 4.31 . 1 9 3 2 GLN HB2 H 2.00 . 2 10 3 2 GLN HB3 H 1.86 . 2 11 3 2 GLN HE21 H 6.86 . 2 12 3 2 GLN HE22 H 7.50 . 2 13 3 2 GLN HG2 H 2.25 . 2 14 3 2 GLN HG3 H 2.25 . 2 15 3 2 GLN CA C 55.6 . 1 16 3 2 GLN CB C 29.2 . 1 17 3 2 GLN CG C 33.5 . 1 18 3 2 GLN N N 124.8 . 1 19 3 2 GLN NE2 N 112.4 . 1 20 4 3 LYS H H 8.27 . 1 21 4 3 LYS HA H 4.05 . 1 22 4 3 LYS HB2 H 1.63 . 2 23 4 3 LYS HB3 H 1.53 . 2 24 4 3 LYS HD2 H 1.56 . 2 25 4 3 LYS HD3 H 1.56 . 2 26 4 3 LYS HE2 H 2.90 . 2 27 4 3 LYS HE3 H 2.90 . 2 28 4 3 LYS HG2 H 1.21 . 2 29 4 3 LYS HG3 H 1.25 . 2 30 4 3 LYS CA C 56.5 . 1 31 4 3 LYS CB C 33.1 . 1 32 4 3 LYS CD C 28.5 . 1 33 4 3 LYS CE C 41.8 . 1 34 4 3 LYS CG C 24.5 . 1 35 4 3 LYS N N 122.2 . 1 36 5 4 PHE H H 8.91 . 1 37 5 4 PHE HA H 4.79 . 1 38 5 4 PHE HB2 H 2.61 . 2 39 5 4 PHE HB3 H 2.51 . 2 40 5 4 PHE HD1 H 7.18 . 3 41 5 4 PHE HD2 H 7.18 . 3 42 5 4 PHE HE1 H 7.28 . 3 43 5 4 PHE HE2 H 7.28 . 3 44 5 4 PHE HZ H 6.85 . 1 45 5 4 PHE CA C 57.4 . 1 46 5 4 PHE CB C 39.6 . 1 47 5 4 PHE CD1 C 132.5 . 1 48 5 4 PHE CE1 C 131.0 . 1 49 5 4 PHE CZ C 129.1 . 1 50 5 4 PHE N N 117.9 . 1 51 6 5 THR H H 7.65 . 1 52 6 5 THR HA H 4.65 . 1 53 6 5 THR HB H 4.40 . 1 54 6 5 THR HG2 H 1.06 . 1 55 6 5 THR CA C 59.2 . 1 56 6 5 THR CB C 71.6 . 1 57 6 5 THR CG2 C 21.6 . 1 58 6 5 THR N N 112.8 . 1 59 7 6 LYS H H 8.99 . 1 60 7 6 LYS HA H 3.78 . 1 61 7 6 LYS HB2 H 1.76 . 2 62 7 6 LYS HB3 H 1.68 . 2 63 7 6 LYS HD2 H 1.58 . 2 64 7 6 LYS HD3 H 1.44 . 2 65 7 6 LYS HE2 H 2.90 . 2 66 7 6 LYS HE3 H 2.96 . 2 67 7 6 LYS HG2 H 1.31 . 2 68 7 6 LYS HG3 H 1.37 . 2 69 7 6 LYS CA C 58.6 . 1 70 7 6 LYS CB C 32.8 . 1 71 7 6 LYS CD C 29.3 . 1 72 7 6 LYS CE C 41.7 . 1 73 7 6 LYS CG C 23.3 . 1 74 7 6 LYS N N 117.9 . 1 75 8 7 ASP H H 7.92 . 1 76 8 7 ASP HA H 4.64 . 1 77 8 7 ASP HB2 H 2.56 . 2 78 8 7 ASP HB3 H 2.71 . 2 79 8 7 ASP CA C 53.8 . 1 80 8 7 ASP CB C 41.0 . 1 81 8 7 ASP N N 113.6 . 1 82 9 8 MET H H 7.24 . 1 83 9 8 MET HA H 4.28 . 1 84 9 8 MET HB2 H 1.98 . 2 85 9 8 MET HB3 H 2.25 . 2 86 9 8 MET HE H 1.88 . 1 87 9 8 MET HG2 H 2.67 . 2 88 9 8 MET HG3 H 2.72 . 2 89 9 8 MET CA C 55.7 . 1 90 9 8 MET CB C 33.8 . 1 91 9 8 MET CE C 15.5 . 1 92 9 8 MET CG C 30.4 . 1 93 9 8 MET N N 121.6 . 1 94 10 9 THR H H 8.41 . 1 95 10 9 THR HA H 4.91 . 1 96 10 9 THR HB H 4.81 . 1 97 10 9 THR HG1 H 5.78 . 1 98 10 9 THR HG2 H 1.14 . 1 99 10 9 THR CA C 60.3 . 1 100 10 9 THR CB C 70.8 . 1 101 10 9 THR CG2 C 21.6 . 1 102 10 9 THR N N 110.9 . 1 103 11 10 PHE H H 8.25 . 1 104 11 10 PHE HA H 3.87 . 1 105 11 10 PHE HB2 H 2.86 . 2 106 11 10 PHE HB3 H 3.29 . 2 107 11 10 PHE HD1 H 7.26 . 3 108 11 10 PHE HD2 H 7.26 . 3 109 11 10 PHE HE1 H 7.19 . 3 110 11 10 PHE HE2 H 7.19 . 3 111 11 10 PHE HZ H 6.99 . 1 112 11 10 PHE CA C 63.1 . 1 113 11 10 PHE CB C 39.2 . 1 114 11 10 PHE CD1 C 131.6 . 1 115 11 10 PHE CE1 C 131.4 . 1 116 11 10 PHE CZ C 127.8 . 1 117 11 10 PHE N N 119.2 . 1 118 12 11 ALA H H 8.56 . 1 119 12 11 ALA HA H 4.10 . 1 120 12 11 ALA HB H 1.37 . 1 121 12 11 ALA CA C 55.3 . 1 122 12 11 ALA CB C 18.2 . 1 123 12 11 ALA N N 119.1 . 1 124 13 12 GLN H H 7.94 . 1 125 13 12 GLN HA H 3.91 . 1 126 13 12 GLN HB2 H 2.28 . 2 127 13 12 GLN HB3 H 1.89 . 2 128 13 12 GLN HE21 H 7.46 . 2 129 13 12 GLN HE22 H 6.82 . 2 130 13 12 GLN HG2 H 2.34 . 2 131 13 12 GLN HG3 H 2.39 . 2 132 13 12 GLN CA C 58.1 . 1 133 13 12 GLN CB C 28.4 . 1 134 13 12 GLN CG C 33.9 . 1 135 13 12 GLN N N 117.2 . 1 136 13 12 GLN NE2 N 111.2 . 1 137 14 13 ALA H H 8.90 . 1 138 14 13 ALA HA H 4.23 . 1 139 14 13 ALA HB H 1.58 . 1 140 14 13 ALA CA C 56.0 . 1 141 14 13 ALA CB C 17.3 . 1 142 14 13 ALA N N 123.9 . 1 143 15 14 LEU H H 8.83 . 1 144 15 14 LEU HA H 3.91 . 1 145 15 14 LEU HB2 H 1.54 . 2 146 15 14 LEU HB3 H 1.97 . 2 147 15 14 LEU HD1 H 0.90 . 1 148 15 14 LEU HD2 H 0.95 . 1 149 15 14 LEU HG H 1.71 . 1 150 15 14 LEU CA C 58.0 . 1 151 15 14 LEU CB C 42.2 . 1 152 15 14 LEU CD1 C 25.3 . 1 153 15 14 LEU CD2 C 23.3 . 1 154 15 14 LEU CG C 27.7 . 1 155 15 14 LEU N N 118.4 . 1 156 16 15 GLN H H 7.24 . 1 157 16 15 GLN HA H 4.25 . 1 158 16 15 GLN HB2 H 2.09 . 2 159 16 15 GLN HB3 H 2.16 . 2 160 16 15 GLN HE21 H 6.77 . 2 161 16 15 GLN HE22 H 7.34 . 2 162 16 15 GLN HG2 H 2.48 . 2 163 16 15 GLN HG3 H 2.48 . 2 164 16 15 GLN CA C 56.0 . 1 165 16 15 GLN CB C 29.0 . 1 166 16 15 GLN CG C 33.6 . 1 167 16 15 GLN N N 113.3 . 1 168 16 15 GLN NE2 N 111.5 . 1 169 17 16 THR H H 7.96 . 1 170 17 16 THR HA H 3.92 . 1 171 17 16 THR HB H 4.44 . 1 172 17 16 THR HG2 H 0.76 . 1 173 17 16 THR CA C 66.4 . 1 174 17 16 THR CB C 68.8 . 1 175 17 16 THR CG2 C 21.4 . 1 176 17 16 THR N N 116.1 . 1 177 18 17 HIS H H 7.15 . 1 178 18 17 HIS HA H 4.88 . 1 179 18 17 HIS HB2 H 2.97 . 2 180 18 17 HIS HB3 H 3.25 . 2 181 18 17 HIS HD2 H 7.24 . 1 182 18 17 HIS CA C 55.5 . 1 183 18 17 HIS CB C 34.0 . 1 184 18 17 HIS CD2 C 118.5 . 1 185 18 17 HIS CE1 C 135.8 . 1 186 18 17 HIS N N 119.2 . 1 187 19 18 PRO HA H 4.59 . 1 188 19 18 PRO HB2 H 1.97 . 2 189 19 18 PRO HB3 H 2.33 . 2 190 19 18 PRO HD2 H 2.43 . 2 191 19 18 PRO HD3 H 3.48 . 2 192 19 18 PRO HG2 H 1.75 . 2 193 19 18 PRO HG3 H 1.83 . 2 194 19 18 PRO CA C 64.6 . 1 195 19 18 PRO CB C 31.8 . 1 196 19 18 PRO CD C 50.8 . 1 197 19 18 PRO CG C 27.0 . 1 198 20 19 GLY H H 8.46 . 1 199 20 19 GLY HA2 H 3.89 . 2 200 20 19 GLY HA3 H 4.29 . 2 201 20 19 GLY CA C 45.4 . 1 202 20 19 GLY N N 112.1 . 1 203 21 20 VAL H H 7.88 . 1 204 21 20 VAL HA H 3.19 . 1 205 21 20 VAL HB H 2.40 . 1 206 21 20 VAL HG1 H 0.72 . 1 207 21 20 VAL HG2 H 1.31 . 1 208 21 20 VAL CA C 66.7 . 1 209 21 20 VAL CB C 31.3 . 1 210 21 20 VAL CG1 C 20.2 . 1 211 21 20 VAL CG2 C 24.8 . 1 212 21 20 VAL N N 122.8 . 1 213 22 21 ALA H H 8.42 . 1 214 22 21 ALA HA H 3.83 . 1 215 22 21 ALA HB H 1.42 . 1 216 22 21 ALA CA C 55.9 . 1 217 22 21 ALA CB C 17.3 . 1 218 22 21 ALA N N 121.9 . 1 219 23 22 GLY H H 8.46 . 1 220 23 22 GLY HA2 H 3.72 . 2 221 23 22 GLY HA3 H 3.89 . 2 222 23 22 GLY CA C 46.6 . 1 223 23 22 GLY N N 105.3 . 1 224 24 23 VAL H H 7.41 . 1 225 24 23 VAL HA H 3.79 . 1 226 24 23 VAL HB H 2.07 . 1 227 24 23 VAL HG1 H 0.89 . 1 228 24 23 VAL HG2 H 0.93 . 1 229 24 23 VAL CA C 66.0 . 1 230 24 23 VAL CB C 31.5 . 1 231 24 23 VAL CG1 C 21.8 . 1 232 24 23 VAL CG2 C 22.3 . 1 233 24 23 VAL N N 123.1 . 1 234 25 24 LEU H H 8.63 . 1 235 25 24 LEU HA H 3.98 . 1 236 25 24 LEU HB2 H 1.36 . 2 237 25 24 LEU HB3 H 1.92 . 2 238 25 24 LEU HD1 H 0.85 . 1 239 25 24 LEU HD2 H 0.62 . 1 240 25 24 LEU HG H 1.86 . 1 241 25 24 LEU CA C 58.4 . 1 242 25 24 LEU CB C 39.3 . 1 243 25 24 LEU CD1 C 26.1 . 1 244 25 24 LEU CD2 C 21.2 . 1 245 25 24 LEU CG C 26.0 . 1 246 25 24 LEU N N 118.6 . 1 247 26 25 ARG H H 8.45 . 1 248 26 25 ARG HA H 4.08 . 1 249 26 25 ARG HB2 H 1.91 . 2 250 26 25 ARG HB3 H 1.95 . 2 251 26 25 ARG HD2 H 3.17 . 2 252 26 25 ARG HD3 H 3.21 . 2 253 26 25 ARG HE H 7.26 . 1 254 26 25 ARG HG2 H 1.78 . 2 255 26 25 ARG HG3 H 1.59 . 2 256 26 25 ARG CA C 59.6 . 1 257 26 25 ARG CB C 29.8 . 1 258 26 25 ARG CD C 43.2 . 1 259 26 25 ARG CG C 27.8 . 1 260 26 25 ARG N N 119.5 . 1 261 26 25 ARG NE N 84.2 . 1 262 27 26 SER H H 7.78 . 1 263 27 26 SER HA H 4.20 . 1 264 27 26 SER HB2 H 3.89 . 2 265 27 26 SER HB3 H 3.85 . 2 266 27 26 SER CA C 61.3 . 1 267 27 26 SER CB C 62.4 . 1 268 27 26 SER N N 118.0 . 1 269 28 27 TYR H H 7.24 . 1 270 28 27 TYR HA H 4.35 . 1 271 28 27 TYR HB2 H 3.34 . 2 272 28 27 TYR HB3 H 2.43 . 2 273 28 27 TYR HD1 H 7.18 . 3 274 28 27 TYR HD2 H 7.18 . 3 275 28 27 TYR HE1 H 6.72 . 3 276 28 27 TYR HE2 H 6.72 . 3 277 28 27 TYR CA C 59.5 . 1 278 28 27 TYR CB C 39.0 . 1 279 28 27 TYR CD1 C 133.4 . 1 280 28 27 TYR CE1 C 117.2 . 1 281 28 27 TYR N N 119.5 . 1 282 29 28 ASN H H 8.14 . 1 283 29 28 ASN HA H 4.45 . 1 284 29 28 ASN HB2 H 2.80 . 2 285 29 28 ASN HB3 H 3.12 . 2 286 29 28 ASN HD21 H 6.85 . 2 287 29 28 ASN HD22 H 7.56 . 2 288 29 28 ASN CA C 54.1 . 1 289 29 28 ASN CB C 36.9 . 1 290 29 28 ASN N N 115.2 . 1 291 29 28 ASN ND2 N 112.7 . 1 292 30 29 LEU H H 7.71 . 1 293 30 29 LEU HA H 4.15 . 1 294 30 29 LEU HB2 H 1.42 . 2 295 30 29 LEU HB3 H 1.47 . 2 296 30 29 LEU HD1 H 0.68 . 1 297 30 29 LEU HD2 H 0.37 . 1 298 30 29 LEU HG H 1.43 . 1 299 30 29 LEU CA C 53.4 . 1 300 30 29 LEU CB C 42.6 . 1 301 30 29 LEU CD1 C 25.8 . 1 302 30 29 LEU CD2 C 22.5 . 1 303 30 29 LEU CG C 25.6 . 1 304 30 29 LEU N N 116.7 . 1 305 31 30 GLY H H 8.13 . 1 306 31 30 GLY HA2 H 3.72 . 2 307 31 30 GLY HA3 H 3.78 . 2 308 31 30 GLY CA C 45.4 . 1 309 31 30 GLY N N 107.7 . 1 310 32 31 CYS H H 8.09 . 1 311 32 31 CYS HA H 4.40 . 1 312 32 31 CYS HB2 H 2.77 . 2 313 32 31 CYS HB3 H 2.77 . 2 314 32 31 CYS CA C 57.9 . 1 315 32 31 CYS CB C 27.4 . 1 316 32 31 CYS N N 117.5 . 1 317 33 32 ILE H H 7.81 . 1 318 33 32 ILE HA H 3.88 . 1 319 33 32 ILE HB H 1.65 . 1 320 33 32 ILE HD1 H 0.58 . 1 321 33 32 ILE HG12 H 1.20 . 2 322 33 32 ILE HG13 H 1.00 . 2 323 33 32 ILE HG2 H 0.61 . 1 324 33 32 ILE CA C 61.7 . 1 325 33 32 ILE CB C 37.6 . 1 326 33 32 ILE CD1 C 12.6 . 1 327 33 32 ILE CG1 C 27.1 . 1 328 33 32 ILE CG2 C 17.4 . 1 329 33 32 ILE N N 122.3 . 1 330 34 33 GLY H H 8.40 . 1 331 34 33 GLY HA2 H 3.82 . 2 332 34 33 GLY HA3 H 3.90 . 2 333 34 33 GLY CA C 45.5 . 1 334 34 33 GLY N N 111.3 . 1 335 35 34 CYS H H 7.93 . 1 336 35 34 CYS HA H 4.48 . 1 337 35 34 CYS HB2 H 2.89 . 2 338 35 34 CYS HB3 H 2.89 . 2 339 35 34 CYS CA C 58.0 . 1 340 35 34 CYS CB C 27.7 . 1 341 35 34 CYS N N 118.0 . 1 342 36 35 MET H H 8.40 . 1 343 36 35 MET HA H 4.35 . 1 344 36 35 MET HB2 H 2.58 . 2 345 36 35 MET HB3 H 2.01 . 2 346 36 35 MET HE H 1.99 . 1 347 36 35 MET HG2 H 2.06 . 2 348 36 35 MET HG3 H 2.49 . 2 349 36 35 MET CA C 56.4 . 1 350 36 35 MET CB C 31.9 . 1 351 36 35 MET CE C 17.0 . 1 352 36 35 MET CG C 31.9 . 1 353 36 35 MET N N 121.5 . 1 354 37 36 GLY H H 8.34 . 1 355 37 36 GLY HA2 H 3.85 . 2 356 37 36 GLY HA3 H 3.92 . 2 357 37 36 GLY CA C 45.8 . 1 358 37 36 GLY N N 109.1 . 1 359 38 37 ALA H H 7.89 . 1 360 38 37 ALA HA H 4.31 . 1 361 38 37 ALA HB H 1.30 . 1 362 38 37 ALA CA C 52.8 . 1 363 38 37 ALA CB C 18.7 . 1 364 38 37 ALA N N 123.3 . 1 365 39 38 GLN H H 8.32 . 1 366 39 38 GLN HA H 4.16 . 1 367 39 38 GLN HB2 H 2.02 . 2 368 39 38 GLN HB3 H 2.12 . 2 369 39 38 GLN HE21 H 7.36 . 2 370 39 38 GLN HE22 H 6.69 . 2 371 39 38 GLN HG2 H 2.33 . 2 372 39 38 GLN HG3 H 2.39 . 2 373 39 38 GLN CA C 57.5 . 1 374 39 38 GLN CB C 28.2 . 1 375 39 38 GLN CG C 33.4 . 1 376 39 38 GLN N N 116.8 . 1 377 39 38 GLN NE2 N 111.2 . 1 378 40 39 ASN H H 8.12 . 1 379 40 39 ASN HA H 4.91 . 1 380 40 39 ASN HB2 H 2.75 . 2 381 40 39 ASN HB3 H 2.96 . 2 382 40 39 ASN HD21 H 7.63 . 2 383 40 39 ASN HD22 H 6.89 . 2 384 40 39 ASN CA C 52.7 . 1 385 40 39 ASN CB C 38.8 . 1 386 40 39 ASN N N 115.5 . 1 387 40 39 ASN ND2 N 113.3 . 1 388 41 40 GLU H H 7.70 . 1 389 41 40 GLU HA H 4.53 . 1 390 41 40 GLU HB2 H 2.15 . 2 391 41 40 GLU HB3 H 2.15 . 2 392 41 40 GLU HG2 H 2.59 . 2 393 41 40 GLU HG3 H 2.54 . 2 394 41 40 GLU CA C 55.4 . 1 395 41 40 GLU CB C 30.0 . 1 396 41 40 GLU CG C 33.6 . 1 397 41 40 GLU N N 120.5 . 1 398 42 41 SER H H 8.68 . 1 399 42 41 SER HA H 4.71 . 1 400 42 41 SER HB2 H 3.89 . 2 401 42 41 SER HB3 H 4.38 . 2 402 42 41 SER CA C 56.6 . 1 403 42 41 SER CB C 65.6 . 1 404 42 41 SER N N 117.3 . 1 405 43 42 LEU H H 8.42 . 1 406 43 42 LEU HA H 3.54 . 1 407 43 42 LEU HB2 H 1.65 . 2 408 43 42 LEU HB3 H 0.73 . 2 409 43 42 LEU HD1 H 0.50 . 1 410 43 42 LEU HD2 H -0.15 . 1 411 43 42 LEU HG H 1.42 . 1 412 43 42 LEU CA C 57.7 . 1 413 43 42 LEU CB C 41.3 . 1 414 43 42 LEU CD1 C 25.8 . 1 415 43 42 LEU CD2 C 21.8 . 1 416 43 42 LEU CG C 26.6 . 1 417 43 42 LEU N N 119.9 . 1 418 44 43 GLU H H 8.26 . 1 419 44 43 GLU HA H 3.69 . 1 420 44 43 GLU HB2 H 1.86 . 2 421 44 43 GLU HB3 H 1.94 . 2 422 44 43 GLU HG2 H 2.23 . 2 423 44 43 GLU HG3 H 2.10 . 2 424 44 43 GLU CA C 59.6 . 1 425 44 43 GLU CB C 29.6 . 1 426 44 43 GLU CG C 35.4 . 1 427 44 43 GLU N N 116.8 . 1 428 45 44 GLN H H 8.16 . 1 429 45 44 GLN HA H 4.05 . 1 430 45 44 GLN HB2 H 2.07 . 2 431 45 44 GLN HB3 H 2.37 . 2 432 45 44 GLN HE21 H 7.51 . 2 433 45 44 GLN HE22 H 6.86 . 2 434 45 44 GLN HG2 H 2.44 . 2 435 45 44 GLN HG3 H 2.47 . 2 436 45 44 GLN CA C 58.9 . 1 437 45 44 GLN CB C 28.2 . 1 438 45 44 GLN CG C 34.1 . 1 439 45 44 GLN N N 119.9 . 1 440 45 44 GLN NE2 N 111.5 . 1 441 46 45 GLY H H 8.89 . 1 442 46 45 GLY HA2 H 3.82 . 2 443 46 45 GLY HA3 H 4.12 . 2 444 46 45 GLY CA C 47.2 . 1 445 46 45 GLY N N 107.0 . 1 446 47 46 ALA H H 8.89 . 1 447 47 46 ALA HA H 3.95 . 1 448 47 46 ALA HB H 1.28 . 1 449 47 46 ALA CA C 55.8 . 1 450 47 46 ALA CB C 17.4 . 1 451 47 46 ALA N N 124.4 . 1 452 48 47 ASN H H 8.73 . 1 453 48 47 ASN HA H 4.62 . 1 454 48 47 ASN HB2 H 2.84 . 2 455 48 47 ASN HB3 H 2.93 . 2 456 48 47 ASN HD21 H 7.02 . 2 457 48 47 ASN HD22 H 7.61 . 2 458 48 47 ASN CA C 55.8 . 1 459 48 47 ASN CB C 37.6 . 1 460 48 47 ASN N N 118.1 . 1 461 48 47 ASN ND2 N 111.1 . 1 462 49 48 ALA H H 8.12 . 1 463 49 48 ALA HA H 4.17 . 1 464 49 48 ALA HB H 1.46 . 1 465 49 48 ALA CA C 53.9 . 1 466 49 48 ALA CB C 18.3 . 1 467 49 48 ALA N N 121.7 . 1 468 50 49 HIS H H 7.51 . 1 469 50 49 HIS HA H 4.75 . 1 470 50 49 HIS HB2 H 2.78 . 2 471 50 49 HIS HB3 H 3.77 . 2 472 50 49 HIS HD2 H 7.58 . 1 473 50 49 HIS CA C 55.1 . 1 474 50 49 HIS CB C 29.5 . 1 475 50 49 HIS CD2 C 120.5 . 1 476 50 49 HIS CE1 C 136.3 . 1 477 50 49 HIS N N 112.7 . 1 478 51 50 GLY H H 7.82 . 1 479 51 50 GLY HA2 H 3.99 . 2 480 51 50 GLY HA3 H 3.99 . 2 481 51 50 GLY CA C 47.0 . 1 482 51 50 GLY N N 109.4 . 1 483 52 51 LEU H H 8.16 . 1 484 52 51 LEU HA H 4.60 . 1 485 52 51 LEU HB2 H 1.36 . 2 486 52 51 LEU HB3 H 1.50 . 2 487 52 51 LEU HD1 H 1.06 . 1 488 52 51 LEU HD2 H 1.07 . 1 489 52 51 LEU HG H 1.67 . 1 490 52 51 LEU CA C 52.7 . 1 491 52 51 LEU CB C 44.5 . 1 492 52 51 LEU CD1 C 26.8 . 1 493 52 51 LEU CD2 C 22.3 . 1 494 52 51 LEU CG C 26.4 . 1 495 52 51 LEU N N 118.7 . 1 496 53 52 ASN H H 8.81 . 1 497 53 52 ASN HA H 4.81 . 1 498 53 52 ASN HB2 H 3.12 . 2 499 53 52 ASN HB3 H 2.73 . 2 500 53 52 ASN HD21 H 6.99 . 2 501 53 52 ASN HD22 H 7.59 . 2 502 53 52 ASN CA C 51.3 . 1 503 53 52 ASN CB C 38.0 . 1 504 53 52 ASN N N 119.3 . 1 505 53 52 ASN ND2 N 112.4 . 1 506 54 53 VAL H H 9.34 . 1 507 54 53 VAL HA H 3.48 . 1 508 54 53 VAL HB H 2.08 . 1 509 54 53 VAL HG1 H 0.90 . 1 510 54 53 VAL HG2 H 0.72 . 1 511 54 53 VAL CA C 64.2 . 1 512 54 53 VAL CB C 31.5 . 1 513 54 53 VAL CG1 C 20.0 . 1 514 54 53 VAL CG2 C 21.8 . 1 515 54 53 VAL N N 127.6 . 1 516 55 54 GLU H H 8.25 . 1 517 55 54 GLU HA H 3.86 . 1 518 55 54 GLU HB2 H 1.85 . 2 519 55 54 GLU HB3 H 1.97 . 2 520 55 54 GLU HG2 H 2.22 . 2 521 55 54 GLU HG3 H 2.37 . 2 522 55 54 GLU CA C 58.8 . 1 523 55 54 GLU CB C 28.4 . 1 524 55 54 GLU CG C 35.6 . 1 525 55 54 GLU N N 119.3 . 1 526 56 55 ASP H H 7.42 . 1 527 56 55 ASP HA H 4.25 . 1 528 56 55 ASP HB2 H 2.79 . 2 529 56 55 ASP HB3 H 3.00 . 2 530 56 55 ASP CA C 57.2 . 1 531 56 55 ASP CB C 39.3 . 1 532 56 55 ASP N N 120.7 . 1 533 57 56 ILE H H 6.35 . 1 534 57 56 ILE HA H 3.05 . 1 535 57 56 ILE HB H 1.39 . 1 536 57 56 ILE HD1 H 0.33 . 1 537 57 56 ILE HG12 H -0.52 . 2 538 57 56 ILE HG13 H 0.78 . 2 539 57 56 ILE HG2 H 0.31 . 1 540 57 56 ILE CA C 64.6 . 1 541 57 56 ILE CB C 37.7 . 1 542 57 56 ILE CD1 C 14.2 . 1 543 57 56 ILE CG1 C 26.2 . 1 544 57 56 ILE CG2 C 16.0 . 1 545 57 56 ILE N N 118.2 . 1 546 58 57 LEU H H 8.35 . 1 547 58 57 LEU HA H 3.56 . 1 548 58 57 LEU HB2 H 1.73 . 2 549 58 57 LEU HB3 H 1.18 . 2 550 58 57 LEU HD1 H 0.70 . 1 551 58 57 LEU HD2 H 0.37 . 1 552 58 57 LEU HG H 1.59 . 1 553 58 57 LEU CA C 57.4 . 1 554 58 57 LEU CB C 41.0 . 1 555 58 57 LEU CD1 C 26.0 . 1 556 58 57 LEU CD2 C 22.4 . 1 557 58 57 LEU CG C 25.7 . 1 558 58 57 LEU N N 116.8 . 1 559 59 58 ARG H H 7.72 . 1 560 59 58 ARG HA H 3.94 . 1 561 59 58 ARG HB2 H 1.94 . 2 562 59 58 ARG HB3 H 2.00 . 2 563 59 58 ARG HD2 H 3.21 . 2 564 59 58 ARG HD3 H 3.21 . 2 565 59 58 ARG HE H 7.01 . 1 566 59 58 ARG HG2 H 1.39 . 2 567 59 58 ARG HG3 H 1.74 . 2 568 59 58 ARG CA C 59.4 . 1 569 59 58 ARG CB C 29.3 . 1 570 59 58 ARG CD C 43.5 . 1 571 59 58 ARG CG C 27.1 . 1 572 59 58 ARG N N 120.4 . 1 573 59 58 ARG NE N 84.5 . 1 574 60 59 ASP H H 7.28 . 1 575 60 59 ASP HA H 4.38 . 1 576 60 59 ASP HB2 H 2.70 . 2 577 60 59 ASP HB3 H 2.58 . 2 578 60 59 ASP CA C 56.8 . 1 579 60 59 ASP CB C 40.6 . 1 580 60 59 ASP N N 119.5 . 1 581 61 60 LEU H H 8.29 . 1 582 61 60 LEU HA H 3.59 . 1 583 61 60 LEU HB2 H -0.50 . 2 584 61 60 LEU HB3 H 1.06 . 2 585 61 60 LEU HD1 H 0.27 . 1 586 61 60 LEU HD2 H 0.34 . 1 587 61 60 LEU HG H 1.58 . 1 588 61 60 LEU CA C 56.7 . 1 589 61 60 LEU CB C 39.4 . 1 590 61 60 LEU CD1 C 26.4 . 1 591 61 60 LEU CD2 C 24.3 . 1 592 61 60 LEU CG C 25.4 . 1 593 61 60 LEU N N 120.2 . 1 594 62 61 ASN H H 8.80 . 1 595 62 61 ASN HA H 4.71 . 1 596 62 61 ASN HB2 H 2.77 . 2 597 62 61 ASN HB3 H 2.82 . 2 598 62 61 ASN HD21 H 7.05 . 2 599 62 61 ASN HD22 H 7.50 . 2 600 62 61 ASN CA C 56.0 . 1 601 62 61 ASN CB C 37.7 . 1 602 62 61 ASN N N 115.7 . 1 603 62 61 ASN ND2 N 114.4 . 1 604 63 62 ALA H H 7.42 . 1 605 63 62 ALA HA H 4.23 . 1 606 63 62 ALA HB H 1.45 . 1 607 63 62 ALA CA C 53.3 . 1 608 63 62 ALA CB C 18.2 . 1 609 63 62 ALA N N 121.3 . 1 610 64 63 LEU H H 7.33 . 1 611 64 63 LEU HA H 3.85 . 1 612 64 63 LEU HB2 H 0.32 . 2 613 64 63 LEU HB3 H 1.56 . 2 614 64 63 LEU HD1 H 0.52 . 1 615 64 63 LEU HD2 H 0.64 . 1 616 64 63 LEU HG H 1.70 . 1 617 64 63 LEU CA C 56.6 . 1 618 64 63 LEU CB C 40.5 . 1 619 64 63 LEU CD1 C 25.4 . 1 620 64 63 LEU CD2 C 22.3 . 1 621 64 63 LEU CG C 25.6 . 1 622 64 63 LEU N N 118.9 . 1 623 65 64 ALA H H 7.71 . 1 624 65 64 ALA HA H 4.29 . 1 625 65 64 ALA HB H 1.45 . 1 626 65 64 ALA CA C 52.2 . 1 627 65 64 ALA CB C 19.1 . 1 628 65 64 ALA N N 119.4 . 1 629 66 65 LEU H H 7.62 . 1 630 66 65 LEU HA H 4.27 . 1 631 66 65 LEU HB2 H 1.63 . 2 632 66 65 LEU HB3 H 1.50 . 2 633 66 65 LEU HD1 H 0.89 . 1 634 66 65 LEU HD2 H 0.83 . 1 635 66 65 LEU HG H 1.64 . 1 636 66 65 LEU CA C 54.9 . 1 637 66 65 LEU CB C 42.2 . 1 638 66 65 LEU CD1 C 24.8 . 1 639 66 65 LEU CD2 C 23.0 . 1 640 66 65 LEU CG C 26.8 . 1 641 66 65 LEU N N 120.1 . 1 642 67 66 GLU H H 8.10 . 1 643 67 66 GLU HA H 4.15 . 1 644 67 66 GLU HB2 H 1.89 . 2 645 67 66 GLU HB3 H 1.89 . 2 646 67 66 GLU HG2 H 2.16 . 2 647 67 66 GLU HG3 H 2.23 . 2 648 67 66 GLU CA C 56.3 . 1 649 67 66 GLU CB C 29.7 . 1 650 67 66 GLU CG C 35.6 . 1 651 67 66 GLU N N 120.9 . 1 652 68 67 HIS H H 8.55 . 1 653 68 67 HIS HA H 4.63 . 1 654 68 67 HIS HB2 H 3.16 . 2 655 68 67 HIS HB3 H 3.06 . 2 656 68 67 HIS HD2 H 7.21 . 1 657 68 67 HIS CA C 55.1 . 1 658 68 67 HIS CB C 28.8 . 1 659 68 67 HIS N N 119.5 . 1 stop_ save_