data_6860 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the human ortholog of tRNA endonuclease subunt SEN15 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Markley John . . stop_ _BMRB_accession_number 6860 _BMRB_flat_file_name bmr6860.str _Entry_type new _Submission_date 2005-10-10 _Accession_date 2005-10-11 _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" 638 "13C chemical shifts" 482 "15N chemical shifts" 124 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Chemical shift assignments of the human ortholog of tRNA endonuclease subunt SEN15 ; _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 Song Jikui . . 2 Markley John . . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BC022030 _Abbreviation_common BC022030 loop_ _Mol_system_component_name _Mol_label BC022030 $BC022030 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" save_ ######################## # Monomeric polymers # ######################## save_BC022030 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BC022030 _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; SEDAWMGTHPKYLEMMELDI GDATQVYVAFLVYLDLMESK SWHEVNCVGLPELQLICLVG TEIEGEGLQTVVPTPITASL SHNRIREILKASRKLQGDPD LPMSFTLAIVESDSTIVYYK LTD ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLU 3 ASP 4 ALA 5 TRP 6 MET 7 GLY 8 THR 9 HIS 10 PRO 11 LYS 12 TYR 13 LEU 14 GLU 15 MET 16 MET 17 GLU 18 LEU 19 ASP 20 ILE 21 GLY 22 ASP 23 ALA 24 THR 25 GLN 26 VAL 27 TYR 28 VAL 29 ALA 30 PHE 31 LEU 32 VAL 33 TYR 34 LEU 35 ASP 36 LEU 37 MET 38 GLU 39 SER 40 LYS 41 SER 42 TRP 43 HIS 44 GLU 45 VAL 46 ASN 47 CYS 48 VAL 49 GLY 50 LEU 51 PRO 52 GLU 53 LEU 54 GLN 55 LEU 56 ILE 57 CYS 58 LEU 59 VAL 60 GLY 61 THR 62 GLU 63 ILE 64 GLU 65 GLY 66 GLU 67 GLY 68 LEU 69 GLN 70 THR 71 VAL 72 VAL 73 PRO 74 THR 75 PRO 76 ILE 77 THR 78 ALA 79 SER 80 LEU 81 SER 82 HIS 83 ASN 84 ARG 85 ILE 86 ARG 87 GLU 88 ILE 89 LEU 90 LYS 91 ALA 92 SER 93 ARG 94 LYS 95 LEU 96 GLN 97 GLY 98 ASP 99 PRO 100 ASP 101 LEU 102 PRO 103 MET 104 SER 105 PHE 106 THR 107 LEU 108 ALA 109 ILE 110 VAL 111 GLU 112 SER 113 ASP 114 SER 115 THR 116 ILE 117 VAL 118 TYR 119 TYR 120 LYS 121 LEU 122 THR 123 ASP stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BC022030 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_name $BC022030 "recombinant technology" ? ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BC022030 0.5 mM "[U-15N; U-13C]" Bis-Tris 10 mM ? DTT 10 mM ? NaCl 100 mM ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BC022030 0.5 mM "[U-15N; U-13C]" $BC022030 0.5 mM ? Bis-Tris 10 mM ? DTT 10 mM ? NaCl 100 mM ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H,15N-HSQC 1H,13C-HSQC HNCACB CBCACONH HCCHTOCSY CCONH HCCONH HNCO N15 T1 N15 T2 3D 15N NOESY 3D 13C NOESY C13 filtered/edited NOESY HBCBCGCDCEHE HBCBCGCDHD ; save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 298 0.1 K pressure 1 0.1 atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 internal direct ? ? ? 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name BC022030 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 SER HA H 4.386 0.05 1 2 1 SER HB2 H 3.906 0.05 2 3 1 SER HB3 H 3.937 0.05 2 4 1 SER C C 173.958 0.15 1 5 1 SER CA C 59.316 0.15 1 6 1 SER CB C 63.374 0.15 1 7 2 GLU H H 8.994 0.05 1 8 2 GLU HA H 4.278 0.05 1 9 2 GLU HB2 H 1.961 0.05 2 10 2 GLU HB3 H 2.111 0.05 2 11 2 GLU HG2 H 2.299 0.05 2 12 2 GLU HG3 H 2.314 0.05 2 13 2 GLU C C 175.315 0.15 1 14 2 GLU CA C 57.318 0.15 1 15 2 GLU CB C 29.221 0.15 1 16 2 GLU CG C 36.049 0.15 1 17 2 GLU N N 122.259 0.15 1 18 3 ASP H H 8.048 0.05 1 19 3 ASP HA H 4.580 0.05 1 20 3 ASP HB2 H 2.663 0.05 1 21 3 ASP C C 175.636 0.15 1 22 3 ASP CA C 54.579 0.15 1 23 3 ASP CB C 40.984 0.15 1 24 3 ASP N N 119.830 0.15 1 25 4 ALA H H 8.090 0.05 1 26 4 ALA HA H 4.216 0.05 1 27 4 ALA HB H 1.395 0.05 1 28 4 ALA C C 177.157 0.15 1 29 4 ALA CA C 53.620 0.15 1 30 4 ALA CB C 18.728 0.15 1 31 4 ALA N N 123.957 0.15 1 32 5 TRP H H 7.941 0.05 1 33 5 TRP HA H 4.559 0.05 1 34 5 TRP HB2 H 3.315 0.05 2 35 5 TRP HB3 H 3.417 0.05 2 36 5 TRP HE1 H 10.320 0.05 1 37 5 TRP C C 176.072 0.15 1 38 5 TRP CA C 57.744 0.15 1 39 5 TRP CB C 28.906 0.15 1 40 5 TRP N N 118.408 0.15 1 41 5 TRP NE1 N 130.169 0.15 1 42 6 MET H H 7.679 0.05 1 43 6 MET HA H 3.785 0.05 1 44 6 MET HB2 H 1.502 0.05 2 45 6 MET HB3 H 1.612 0.05 2 46 6 MET HG2 H 1.796 0.05 1 47 6 MET HE H 1.913 0.05 1 48 6 MET C C 175.174 0.15 1 49 6 MET CA C 57.724 0.15 1 50 6 MET CB C 31.640 0.15 1 51 6 MET CG C 31.564 0.15 1 52 6 MET CE C 17.104 0.15 1 53 6 MET N N 121.538 0.15 1 54 7 GLY H H 7.247 0.05 1 55 7 GLY HA2 H 3.455 0.05 2 56 7 GLY HA3 H 3.578 0.05 2 57 7 GLY C C 172.852 0.15 1 58 7 GLY CA C 45.896 0.15 1 59 7 GLY N N 104.055 0.15 1 60 8 THR H H 7.436 0.05 1 61 8 THR HA H 4.428 0.05 1 62 8 THR HB H 4.419 0.05 1 63 8 THR HG2 H 1.200 0.05 1 64 8 THR C C 172.973 0.15 1 65 8 THR CA C 60.751 0.15 1 66 8 THR CB C 69.637 0.15 1 67 8 THR CG2 C 21.470 0.15 1 68 8 THR N N 107.669 0.15 1 69 9 HIS H H 8.048 0.05 1 70 9 HIS HA H 4.654 0.05 1 71 9 HIS HB2 H 3.300 0.05 2 72 9 HIS HB3 H 3.044 0.05 2 73 9 HIS CA C 56.163 0.15 1 74 9 HIS CB C 32.619 0.15 1 75 9 HIS N N 127.281 0.15 1 76 10 PRO HA H 4.257 0.05 1 77 10 PRO HB2 H 1.999 0.05 2 78 10 PRO HB3 H 2.417 0.05 2 79 10 PRO HG2 H 1.995 0.05 1 80 10 PRO HD2 H 2.837 0.05 2 81 10 PRO HD3 H 3.744 0.05 2 82 10 PRO C C 178.779 0.15 1 83 10 PRO CA C 65.565 0.15 1 84 10 PRO CB C 32.422 0.15 1 85 10 PRO CG C 27.530 0.15 1 86 10 PRO CD C 50.800 0.15 1 87 11 LYS H H 10.994 0.05 1 88 11 LYS HA H 4.282 0.05 1 89 11 LYS HB2 H 1.636 0.05 1 90 11 LYS HG2 H 0.857 0.05 2 91 11 LYS HG3 H 1.321 0.05 2 92 11 LYS HE2 H 2.858 0.05 2 93 11 LYS HE3 H 2.901 0.05 2 94 11 LYS C C 177.279 0.15 1 95 11 LYS CA C 56.859 0.15 1 96 11 LYS CB C 31.279 0.15 1 97 11 LYS CG C 23.311 0.15 1 98 11 LYS N N 121.398 0.15 1 99 12 TYR H H 7.146 0.05 1 100 12 TYR HA H 3.722 0.05 1 101 12 TYR HB2 H 1.562 0.05 2 102 12 TYR HB3 H 2.935 0.05 2 103 12 TYR HD1 H 6.515 0.05 4 104 12 TYR HD2 H 6.515 0.05 4 105 12 TYR HE1 H 6.683 0.05 4 106 12 TYR HE2 H 6.683 0.05 4 107 12 TYR C C 176.265 0.15 1 108 12 TYR CA C 61.189 0.15 1 109 12 TYR CB C 37.796 0.15 1 110 12 TYR N N 121.579 0.15 1 111 13 LEU H H 7.778 0.05 1 112 13 LEU HA H 3.773 0.05 1 113 13 LEU HB2 H 1.506 0.05 2 114 13 LEU HB3 H 1.769 0.05 2 115 13 LEU HD1 H 0.898 0.05 2 116 13 LEU HD2 H 0.867 0.05 2 117 13 LEU C C 178.462 0.15 1 118 13 LEU CA C 57.942 0.15 1 119 13 LEU CB C 41.064 0.15 1 120 13 LEU CD1 C 22.601 0.15 2 121 13 LEU CD2 C 25.362 0.15 2 122 13 LEU N N 117.518 0.15 1 123 14 GLU H H 7.867 0.05 1 124 14 GLU HA H 3.935 0.05 1 125 14 GLU HB2 H 2.085 0.05 2 126 14 GLU HB3 H 2.180 0.05 2 127 14 GLU HG2 H 2.047 0.05 2 128 14 GLU HG3 H 2.428 0.05 2 129 14 GLU C C 178.326 0.15 1 130 14 GLU CA C 59.368 0.15 1 131 14 GLU CB C 30.147 0.15 1 132 14 GLU CG C 36.075 0.15 1 133 14 GLU N N 119.135 0.15 1 134 15 MET H H 7.773 0.05 1 135 15 MET HA H 3.936 0.05 1 136 15 MET HB2 H 2.037 0.05 1 137 15 MET HG2 H 2.338 0.05 2 138 15 MET HG3 H 2.972 0.05 2 139 15 MET HE H 1.892 0.05 1 140 15 MET C C 177.886 0.15 1 141 15 MET CA C 59.465 0.15 1 142 15 MET CB C 33.987 0.15 1 143 15 MET CG C 34.518 0.15 1 144 15 MET CE C 17.977 0.15 1 145 15 MET N N 117.884 0.15 1 146 16 MET H H 8.145 0.05 1 147 16 MET HA H 4.159 0.05 1 148 16 MET HB2 H 2.043 0.05 1 149 16 MET HG2 H 2.326 0.05 2 150 16 MET HG3 H 2.108 0.05 2 151 16 MET HE H 1.961 0.05 1 152 16 MET C C 177.835 0.15 1 153 16 MET CA C 57.397 0.15 1 154 16 MET CB C 31.867 0.15 1 155 16 MET CG C 32.144 0.15 1 156 16 MET CE C 16.464 0.15 1 157 16 MET N N 119.555 0.15 1 158 17 GLU H H 7.761 0.05 1 159 17 GLU HA H 4.117 0.05 1 160 17 GLU HB2 H 2.100 0.05 1 161 17 GLU HG2 H 2.494 0.05 1 162 17 GLU C C 175.994 0.15 1 163 17 GLU CA C 57.392 0.15 1 164 17 GLU CB C 29.432 0.15 1 165 17 GLU CG C 36.260 0.15 1 166 17 GLU N N 118.216 0.15 1 167 18 LEU H H 7.201 0.05 1 168 18 LEU HA H 4.111 0.05 1 169 18 LEU HB2 H 1.308 0.05 2 170 18 LEU HB3 H 1.997 0.05 2 171 18 LEU HD1 H 0.900 0.05 2 172 18 LEU HD2 H 0.842 0.05 2 173 18 LEU C C 175.781 0.15 1 174 18 LEU CA C 56.366 0.15 1 175 18 LEU CB C 42.030 0.15 1 176 18 LEU CD1 C 22.603 0.15 2 177 18 LEU CD2 C 25.729 0.15 2 178 18 LEU N N 117.448 0.15 1 179 19 ASP H H 7.789 0.05 1 180 19 ASP HA H 4.360 0.05 1 181 19 ASP HB2 H 2.417 0.05 2 182 19 ASP HB3 H 3.109 0.05 2 183 19 ASP C C 173.765 0.15 1 184 19 ASP CA C 54.851 0.15 1 185 19 ASP CB C 39.115 0.15 1 186 19 ASP N N 115.844 0.15 1 187 20 ILE H H 8.142 0.05 1 188 20 ILE HA H 4.128 0.05 1 189 20 ILE HB H 1.421 0.05 1 190 20 ILE HG12 H 0.942 0.05 2 191 20 ILE HG13 H 1.440 0.05 2 192 20 ILE HG2 H 0.604 0.05 1 193 20 ILE HD1 H 0.648 0.05 1 194 20 ILE C C 174.710 0.15 1 195 20 ILE CA C 60.465 0.15 1 196 20 ILE CB C 40.407 0.15 1 197 20 ILE CG1 C 27.145 0.15 1 198 20 ILE CG2 C 17.506 0.15 1 199 20 ILE CD1 C 13.687 0.15 1 200 20 ILE N N 117.287 0.15 1 201 21 GLY H H 8.207 0.05 1 202 21 GLY HA2 H 3.889 0.05 2 203 21 GLY HA3 H 3.924 0.05 2 204 21 GLY C C 172.162 0.15 1 205 21 GLY CA C 45.017 0.15 1 206 21 GLY N N 110.656 0.15 1 207 22 ASP H H 7.727 0.05 1 208 22 ASP HA H 4.794 0.05 1 209 22 ASP HB2 H 2.799 0.05 2 210 22 ASP HB3 H 3.043 0.05 2 211 22 ASP C C 174.884 0.15 1 212 22 ASP CA C 52.471 0.15 1 213 22 ASP CB C 42.069 0.15 1 214 22 ASP N N 119.305 0.15 1 215 23 ALA H H 8.644 0.05 1 216 23 ALA HA H 4.120 0.05 1 217 23 ALA HB H 1.548 0.05 1 218 23 ALA C C 179.546 0.15 1 219 23 ALA CA C 55.609 0.15 1 220 23 ALA CB C 18.573 0.15 1 221 23 ALA N N 122.468 0.15 1 222 24 THR H H 8.238 0.05 1 223 24 THR HA H 4.184 0.05 1 224 24 THR HB H 4.380 0.05 1 225 24 THR HG2 H 1.348 0.05 1 226 24 THR C C 174.841 0.15 1 227 24 THR CA C 66.241 0.15 1 228 24 THR CB C 68.376 0.15 1 229 24 THR CG2 C 22.168 0.15 1 230 24 THR N N 114.824 0.15 1 231 25 GLN H H 8.037 0.05 1 232 25 GLN HA H 4.095 0.05 1 233 25 GLN HB2 H 2.080 0.05 2 234 25 GLN HB3 H 2.287 0.05 2 235 25 GLN HG2 H 2.450 0.05 2 236 25 GLN HG3 H 2.685 0.05 2 237 25 GLN HE21 H 7.606 0.05 2 238 25 GLN HE22 H 7.101 0.05 2 239 25 GLN C C 177.603 0.15 1 240 25 GLN CA C 59.261 0.15 1 241 25 GLN CB C 28.437 0.15 1 242 25 GLN CG C 34.801 0.15 1 243 25 GLN N N 122.518 0.15 1 244 25 GLN NE2 N 109.900 0.15 1 245 26 VAL H H 7.994 0.05 1 246 26 VAL HA H 3.469 0.05 1 247 26 VAL HB H 2.085 0.05 1 248 26 VAL HG1 H 0.638 0.05 1 249 26 VAL HG2 H 0.935 0.05 1 250 26 VAL C C 175.552 0.15 1 251 26 VAL CA C 66.909 0.15 1 252 26 VAL CB C 31.582 0.15 1 253 26 VAL CG1 C 22.135 0.15 2 254 26 VAL CG2 C 23.443 0.15 2 255 26 VAL N N 119.112 0.15 1 256 27 TYR H H 8.003 0.05 1 257 27 TYR HA H 4.357 0.05 1 258 27 TYR HB2 H 3.289 0.05 2 259 27 TYR HB3 H 3.501 0.05 2 260 27 TYR HD1 H 7.086 0.05 1 261 27 TYR HD2 H 7.086 0.05 1 262 27 TYR HE1 H 6.767 0.05 1 263 27 TYR HE2 H 6.767 0.05 1 264 27 TYR C C 175.856 0.15 1 265 27 TYR CA C 62.197 0.15 1 266 27 TYR CB C 38.394 0.15 1 267 27 TYR N N 119.170 0.15 1 268 28 VAL H H 8.087 0.05 1 269 28 VAL HA H 3.652 0.05 1 270 28 VAL HB H 2.194 0.05 1 271 28 VAL HG1 H 1.147 0.05 1 272 28 VAL HG2 H 0.988 0.05 1 273 28 VAL C C 176.134 0.15 1 274 28 VAL CA C 66.247 0.15 1 275 28 VAL CB C 31.241 0.15 1 276 28 VAL CG1 C 21.658 0.15 1 277 28 VAL CG2 C 22.001 0.15 1 278 28 VAL N N 113.112 0.15 1 279 29 ALA H H 7.853 0.05 1 280 29 ALA HA H 3.913 0.05 1 281 29 ALA HB H 1.491 0.05 1 282 29 ALA C C 177.850 0.15 1 283 29 ALA CA C 55.274 0.15 1 284 29 ALA CB C 17.876 0.15 1 285 29 ALA N N 121.350 0.15 1 286 30 PHE H H 8.724 0.05 1 287 30 PHE HA H 4.098 0.05 1 288 30 PHE HB2 H 3.318 0.05 2 289 30 PHE HD1 H 6.829 0.05 1 290 30 PHE HD2 H 6.829 0.05 1 291 30 PHE C C 175.035 0.15 1 292 30 PHE CA C 61.264 0.15 1 293 30 PHE CB C 38.926 0.15 1 294 30 PHE N N 120.478 0.15 1 295 31 LEU H H 8.146 0.05 1 296 31 LEU HA H 3.597 0.05 1 297 31 LEU HB2 H 1.192 0.05 2 298 31 LEU HB3 H 1.835 0.05 2 299 31 LEU HD1 H 0.736 0.05 2 300 31 LEU HD2 H 0.705 0.05 2 301 31 LEU C C 179.508 0.15 1 302 31 LEU CA C 57.884 0.15 1 303 31 LEU CB C 41.829 0.15 1 304 31 LEU CD1 C 22.227 0.15 2 305 31 LEU CD2 C 25.864 0.15 2 306 31 LEU N N 118.427 0.15 1 307 32 VAL H H 7.627 0.05 1 308 32 VAL HA H 3.464 0.05 1 309 32 VAL HB H 1.938 0.05 1 310 32 VAL HG1 H 0.853 0.05 2 311 32 VAL HG2 H 0.860 0.05 2 312 32 VAL C C 174.956 0.15 1 313 32 VAL CA C 66.373 0.15 1 314 32 VAL CB C 31.121 0.15 1 315 32 VAL CG1 C 24.143 0.15 2 316 32 VAL CG2 C 22.176 0.15 2 317 32 VAL N N 119.497 0.15 1 318 33 TYR H H 8.366 0.05 1 319 33 TYR HA H 3.485 0.05 1 320 33 TYR HB2 H 3.279 0.05 2 321 33 TYR HB3 H 2.764 0.05 2 322 33 TYR HD1 H 6.619 0.05 1 323 33 TYR HD2 H 6.619 0.05 1 324 33 TYR HE1 H 6.791 0.05 1 325 33 TYR HE2 H 6.791 0.05 1 326 33 TYR C C 174.883 0.15 1 327 33 TYR CA C 62.866 0.15 1 328 33 TYR CB C 37.778 0.15 1 329 33 TYR N N 121.842 0.15 1 330 34 LEU H H 8.000 0.05 1 331 34 LEU HA H 3.495 0.05 1 332 34 LEU HB2 H 1.476 0.05 2 333 34 LEU HB3 H 1.220 0.05 2 334 34 LEU HG H 1.035 0.05 1 335 34 LEU HD1 H 0.655 0.05 2 336 34 LEU HD2 H 0.560 0.05 2 337 34 LEU C C 178.240 0.15 1 338 34 LEU CA C 57.453 0.15 1 339 34 LEU CB C 41.828 0.15 1 340 34 LEU CD1 C 22.050 0.15 1 341 34 LEU CD2 C 25.941 0.15 1 342 34 LEU N N 116.692 0.15 1 343 35 ASP H H 7.688 0.05 1 344 35 ASP HA H 4.302 0.05 1 345 35 ASP HB2 H 2.560 0.05 2 346 35 ASP HB3 H 2.732 0.05 2 347 35 ASP C C 177.507 0.15 1 348 35 ASP CA C 58.196 0.15 1 349 35 ASP CB C 43.070 0.15 1 350 35 ASP N N 120.507 0.15 1 351 36 LEU H H 8.482 0.05 1 352 36 LEU HA H 3.328 0.05 1 353 36 LEU HB2 H -0.082 0.05 2 354 36 LEU HB3 H 1.212 0.05 2 355 36 LEU HG H 1.659 0.05 1 356 36 LEU HD1 H -0.195 0.05 2 357 36 LEU HD2 H -0.506 0.05 2 358 36 LEU C C 176.774 0.15 1 359 36 LEU CA C 57.461 0.15 1 360 36 LEU CB C 41.344 0.15 1 361 36 LEU CG C 24.477 0.15 1 362 36 LEU CD1 C 25.562 0.15 1 363 36 LEU CD2 C 20.040 0.15 1 364 36 LEU N N 117.671 0.15 1 365 37 MET H H 7.822 0.05 1 366 37 MET HA H 4.401 0.05 1 367 37 MET HB2 H 1.837 0.05 2 368 37 MET HB3 H 2.083 0.05 2 369 37 MET HG2 H 1.555 0.05 1 370 37 MET HE H 1.997 0.05 1 371 37 MET C C 177.862 0.15 1 372 37 MET CA C 56.434 0.15 1 373 37 MET CB C 31.573 0.15 1 374 37 MET CG C 31.253 0.15 1 375 37 MET CE C 16.177 0.15 1 376 37 MET N N 112.952 0.15 1 377 38 GLU H H 8.667 0.05 1 378 38 GLU HA H 4.457 0.05 1 379 38 GLU HB2 H 2.123 0.05 1 380 38 GLU HG2 H 2.333 0.05 2 381 38 GLU HG3 H 2.185 0.05 2 382 38 GLU C C 176.582 0.15 1 383 38 GLU CA C 57.659 0.15 1 384 38 GLU CB C 29.936 0.15 1 385 38 GLU CG C 36.336 0.15 1 386 38 GLU N N 116.463 0.15 1 387 39 SER H H 7.657 0.05 1 388 39 SER HA H 4.658 0.05 1 389 39 SER HB2 H 4.143 0.05 1 390 39 SER HB3 H 4.143 0.05 1 391 39 SER C C 175.661 0.15 1 392 39 SER CA C 60.449 0.15 1 393 39 SER CB C 63.341 0.15 1 394 39 SER N N 113.870 0.15 1 395 40 LYS H H 8.165 0.05 1 396 40 LYS HA H 4.454 0.05 1 397 40 LYS HB2 H 2.040 0.05 2 398 40 LYS HB3 H 2.250 0.05 2 399 40 LYS HG2 H 1.259 0.05 2 400 40 LYS HG3 H 1.308 0.05 2 401 40 LYS HD2 H 1.452 0.05 1 402 40 LYS HE2 H 2.933 0.05 2 403 40 LYS HE3 H 2.850 0.05 2 404 40 LYS C C 174.970 0.15 1 405 40 LYS CA C 55.753 0.15 1 406 40 LYS CB C 32.337 0.15 1 407 40 LYS CG C 25.079 0.15 1 408 40 LYS CD C 27.925 0.15 1 409 40 LYS CE C 42.513 0.15 1 410 40 LYS N N 116.671 0.15 1 411 41 SER H H 7.017 0.05 1 412 41 SER HA H 4.209 0.05 1 413 41 SER HB2 H 4.128 0.05 2 414 41 SER HB3 H 3.930 0.05 2 415 41 SER C C 173.770 0.15 1 416 41 SER CA C 58.435 0.15 1 417 41 SER CB C 61.700 0.15 1 418 41 SER N N 109.989 0.15 1 419 42 TRP H H 8.876 0.05 1 420 42 TRP HA H 4.698 0.05 1 421 42 TRP HB2 H 2.533 0.05 2 422 42 TRP HB3 H 3.101 0.05 2 423 42 TRP HE1 H 10.062 0.05 1 424 42 TRP C C 174.477 0.15 1 425 42 TRP CA C 59.443 0.15 1 426 42 TRP CB C 28.203 0.15 1 427 42 TRP N N 121.116 0.15 1 428 42 TRP NE1 N 129.356 0.15 1 429 43 HIS H H 8.132 0.05 1 430 43 HIS HA H 4.445 0.05 1 431 43 HIS HB2 H 3.085 0.05 2 432 43 HIS HB3 H 2.948 0.05 2 433 43 HIS HE1 H 7.219 0.05 1 434 43 HIS C C 174.405 0.15 1 435 43 HIS CA C 58.556 0.15 1 436 43 HIS CB C 29.430 0.15 1 437 43 HIS N N 119.397 0.15 1 438 44 GLU H H 8.140 0.05 1 439 44 GLU HA H 4.432 0.05 1 440 44 GLU HB2 H 1.925 0.05 1 441 44 GLU HG2 H 2.159 0.05 2 442 44 GLU HG3 H 2.205 0.05 2 443 44 GLU C C 173.010 0.15 1 444 44 GLU CA C 56.421 0.15 1 445 44 GLU CB C 33.285 0.15 1 446 44 GLU CG C 36.441 0.15 1 447 44 GLU N N 116.181 0.15 1 448 45 VAL H H 8.428 0.05 1 449 45 VAL HA H 4.492 0.05 1 450 45 VAL HB H 2.029 0.05 1 451 45 VAL HG1 H 0.829 0.05 1 452 45 VAL HG2 H 0.798 0.05 1 453 45 VAL C C 172.339 0.15 1 454 45 VAL CA C 63.071 0.15 1 455 45 VAL CB C 35.145 0.15 1 456 45 VAL CG1 C 23.823 0.15 2 457 45 VAL CG2 C 23.458 0.15 2 458 45 VAL N N 123.272 0.15 1 459 46 ASN H H 9.050 0.05 1 460 46 ASN HA H 5.261 0.05 1 461 46 ASN HB2 H 2.775 0.05 1 462 46 ASN HB3 H 2.775 0.05 1 463 46 ASN HD21 H 7.738 0.05 2 464 46 ASN HD22 H 7.336 0.05 2 465 46 ASN C C 172.845 0.15 1 466 46 ASN CA C 51.895 0.15 1 467 46 ASN CB C 42.322 0.15 1 468 46 ASN N N 123.901 0.15 1 469 46 ASN ND2 N 115.360 0.15 1 470 47 CYS H H 9.039 0.05 1 471 47 CYS HA H 5.160 0.05 1 472 47 CYS HB2 H 2.484 0.05 1 473 47 CYS HB3 H 2.826 0.05 1 474 47 CYS C C 172.454 0.15 1 475 47 CYS CA C 56.473 0.15 1 476 47 CYS CB C 29.297 0.15 1 477 47 CYS N N 119.663 0.15 1 478 48 VAL H H 9.083 0.05 1 479 48 VAL HA H 4.344 0.05 1 480 48 VAL HB H 1.949 0.05 1 481 48 VAL HG1 H 0.862 0.05 1 482 48 VAL C C 173.307 0.15 1 483 48 VAL CA C 61.368 0.15 1 484 48 VAL CB C 35.345 0.15 1 485 48 VAL CG1 C 21.066 0.15 1 486 48 VAL N N 124.672 0.15 1 487 49 GLY H H 9.019 0.05 1 488 49 GLY HA2 H 3.460 0.05 2 489 49 GLY HA3 H 4.539 0.05 2 490 49 GLY C C 171.278 0.15 1 491 49 GLY CA C 45.075 0.15 1 492 49 GLY N N 113.131 0.15 1 493 50 LEU H H 8.747 0.05 1 494 50 LEU HA H 5.102 0.05 1 495 50 LEU HB2 H 1.881 0.05 2 496 50 LEU HB3 H 1.442 0.05 2 497 50 LEU HG H 1.553 0.05 1 498 50 LEU HD1 H 0.886 0.05 2 499 50 LEU HD2 H 0.802 0.05 2 500 50 LEU CA C 51.417 0.15 1 501 50 LEU CB C 41.754 0.15 1 502 50 LEU CG C 26.741 0.15 1 503 50 LEU CD1 C 23.898 0.15 2 504 50 LEU CD2 C 26.553 0.15 2 505 50 LEU N N 124.471 0.15 1 506 51 PRO HA H 4.106 0.05 1 507 51 PRO HB2 H 2.074 0.05 2 508 51 PRO HB3 H 2.398 0.05 2 509 51 PRO HG2 H 2.167 0.05 2 510 51 PRO HG3 H 2.068 0.05 2 511 51 PRO HD2 H 3.682 0.05 2 512 51 PRO HD3 H 4.045 0.05 2 513 51 PRO C C 178.422 0.15 1 514 51 PRO CA C 65.680 0.15 1 515 51 PRO CB C 31.939 0.15 1 516 51 PRO CG C 27.542 0.15 1 517 51 PRO CD C 51.342 0.15 1 518 52 GLU H H 9.721 0.05 1 519 52 GLU HA H 4.176 0.05 1 520 52 GLU HB2 H 2.049 0.05 2 521 52 GLU HB3 H 2.067 0.05 2 522 52 GLU HG2 H 2.295 0.05 2 523 52 GLU HG3 H 2.380 0.05 2 524 52 GLU C C 176.146 0.15 1 525 52 GLU CA C 59.158 0.15 1 526 52 GLU CB C 28.442 0.15 1 527 52 GLU CG C 36.410 0.15 1 528 52 GLU N N 118.552 0.15 1 529 53 LEU H H 7.089 0.05 1 530 53 LEU HA H 4.511 0.05 1 531 53 LEU HB2 H 1.562 0.05 2 532 53 LEU HB3 H 1.455 0.05 2 533 53 LEU HD1 H 0.783 0.05 2 534 53 LEU HD2 H 0.762 0.05 2 535 53 LEU C C 174.027 0.15 1 536 53 LEU CA C 53.825 0.15 1 537 53 LEU CB C 43.825 0.15 1 538 53 LEU CD1 C 23.253 0.15 2 539 53 LEU CD2 C 25.928 0.15 2 540 53 LEU N N 116.763 0.15 1 541 54 GLN H H 7.964 0.05 1 542 54 GLN HA H 3.591 0.05 1 543 54 GLN HB2 H 2.253 0.05 1 544 54 GLN HG2 H 2.338 0.05 2 545 54 GLN HG3 H 2.419 0.05 2 546 54 GLN HE21 H 6.984 0.05 2 547 54 GLN HE22 H 7.708 0.05 2 548 54 GLN C C 172.604 0.15 1 549 54 GLN CA C 56.961 0.15 1 550 54 GLN CB C 26.545 0.15 1 551 54 GLN CG C 34.331 0.15 1 552 54 GLN N N 115.489 0.15 1 553 54 GLN NE2 N 113.633 0.15 1 554 55 LEU H H 7.139 0.05 1 555 55 LEU HA H 4.750 0.05 1 556 55 LEU HB2 H 1.308 0.05 2 557 55 LEU HB3 H 1.503 0.05 2 558 55 LEU HD2 H 0.794 0.05 1 559 55 LEU C C 173.475 0.15 1 560 55 LEU CA C 53.698 0.15 1 561 55 LEU CB C 47.859 0.15 1 562 55 LEU CD2 C 25.261 0.15 1 563 55 LEU N N 116.422 0.15 1 564 56 ILE H H 8.223 0.05 1 565 56 ILE HA H 4.540 0.05 1 566 56 ILE HB H 1.597 0.05 1 567 56 ILE HG2 H 0.715 0.05 1 568 56 ILE HD1 H 0.826 0.05 1 569 56 ILE C C 173.938 0.15 1 570 56 ILE CA C 61.020 0.15 1 571 56 ILE CB C 39.403 0.15 1 572 56 ILE CG2 C 17.116 0.15 1 573 56 ILE CD1 C 14.511 0.15 1 574 56 ILE N N 122.792 0.15 1 575 57 CYS H H 8.995 0.05 1 576 57 CYS HA H 5.036 0.05 1 577 57 CYS HB2 H 2.634 0.05 2 578 57 CYS HB3 H 2.781 0.05 2 579 57 CYS C C 170.483 0.15 1 580 57 CYS CA C 56.484 0.15 1 581 57 CYS CB C 30.545 0.15 1 582 57 CYS N N 121.575 0.15 1 583 58 LEU H H 9.076 0.05 1 584 58 LEU HA H 5.472 0.05 1 585 58 LEU HB2 H 1.730 0.05 2 586 58 LEU HB3 H 1.297 0.05 2 587 58 LEU HG H 1.576 0.05 1 588 58 LEU HD1 H 0.871 0.05 1 589 58 LEU HD2 H 0.864 0.05 1 590 58 LEU C C 174.009 0.15 1 591 58 LEU CA C 52.851 0.15 1 592 58 LEU CB C 42.177 0.15 1 593 58 LEU CG C 27.891 0.15 1 594 58 LEU CD1 C 24.321 0.15 2 595 58 LEU CD2 C 25.793 0.15 2 596 58 LEU N N 121.895 0.15 1 597 59 VAL H H 8.966 0.05 1 598 59 VAL HA H 5.488 0.05 1 599 59 VAL HB H 1.985 0.05 1 600 59 VAL HG1 H 1.007 0.05 1 601 59 VAL C C 176.034 0.15 1 602 59 VAL CA C 59.820 0.15 1 603 59 VAL CB C 34.786 0.15 1 604 59 VAL CG1 C 21.873 0.15 1 605 59 VAL N N 121.702 0.15 1 606 60 GLY H H 9.258 0.05 1 607 60 GLY HA2 H 4.673 0.05 2 608 60 GLY HA3 H 4.804 0.05 2 609 60 GLY C C 169.831 0.15 1 610 60 GLY CA C 46.399 0.15 1 611 60 GLY N N 114.126 0.15 1 612 61 THR H H 8.834 0.05 1 613 61 THR HA H 4.418 0.05 1 614 61 THR HB H 3.924 0.05 1 615 61 THR HG2 H 1.082 0.05 1 616 61 THR C C 171.985 0.15 1 617 61 THR CA C 60.634 0.15 1 618 61 THR CB C 70.983 0.15 1 619 61 THR CG2 C 21.972 0.15 1 620 61 THR N N 114.856 0.15 1 621 62 GLU H H 8.502 0.05 1 622 62 GLU HA H 2.867 0.05 1 623 62 GLU HB2 H 0.103 0.05 2 624 62 GLU HB3 H 1.367 0.05 2 625 62 GLU HG2 H 1.047 0.05 2 626 62 GLU HG3 H 1.500 0.05 2 627 62 GLU C C 174.650 0.15 1 628 62 GLU CA C 58.785 0.15 1 629 62 GLU CB C 28.981 0.15 1 630 62 GLU CG C 34.495 0.15 1 631 62 GLU N N 129.915 0.15 1 632 63 ILE H H 6.928 0.05 1 633 63 ILE HA H 4.038 0.05 1 634 63 ILE HB H 1.425 0.05 1 635 63 ILE HG12 H 0.926 0.05 2 636 63 ILE HG13 H 1.191 0.05 2 637 63 ILE HG2 H 0.841 0.05 1 638 63 ILE HD1 H 0.719 0.05 1 639 63 ILE C C 173.482 0.15 1 640 63 ILE CA C 58.664 0.15 1 641 63 ILE CB C 40.009 0.15 1 642 63 ILE CG1 C 27.003 0.15 1 643 63 ILE CG2 C 16.843 0.15 1 644 63 ILE CD1 C 11.921 0.15 1 645 63 ILE N N 117.075 0.15 1 646 64 GLU H H 8.585 0.05 1 647 64 GLU HA H 3.427 0.05 1 648 64 GLU HB2 H 1.047 0.05 2 649 64 GLU HB3 H 1.614 0.05 2 650 64 GLU HG2 H 1.917 0.05 2 651 64 GLU HG3 H 1.777 0.05 2 652 64 GLU C C 175.186 0.15 1 653 64 GLU CA C 58.703 0.15 1 654 64 GLU CB C 28.999 0.15 1 655 64 GLU CG C 35.419 0.15 1 656 64 GLU N N 126.422 0.15 1 657 65 GLY H H 8.754 0.05 1 658 65 GLY HA2 H 3.631 0.05 2 659 65 GLY HA3 H 4.287 0.05 2 660 65 GLY C C 174.005 0.15 1 661 65 GLY CA C 44.954 0.15 1 662 65 GLY N N 114.614 0.15 1 663 66 GLU H H 7.760 0.05 1 664 66 GLU HA H 4.462 0.05 1 665 66 GLU HB2 H 2.148 0.05 1 666 66 GLU HG2 H 2.135 0.05 2 667 66 GLU HG3 H 2.224 0.05 2 668 66 GLU C C 175.255 0.15 1 669 66 GLU CA C 55.582 0.15 1 670 66 GLU CB C 30.654 0.15 1 671 66 GLU CG C 36.621 0.15 1 672 66 GLU N N 119.292 0.15 1 673 67 GLY H H 8.262 0.05 1 674 67 GLY HA2 H 3.875 0.05 2 675 67 GLY HA3 H 4.088 0.05 2 676 67 GLY C C 172.197 0.15 1 677 67 GLY CA C 44.845 0.15 1 678 67 GLY N N 106.161 0.15 1 679 68 LEU H H 8.142 0.05 1 680 68 LEU HA H 4.491 0.05 1 681 68 LEU HB2 H 1.318 0.05 2 682 68 LEU HB3 H 1.677 0.05 2 683 68 LEU HD1 H 0.834 0.05 2 684 68 LEU HD2 H 0.899 0.05 2 685 68 LEU C C 176.194 0.15 1 686 68 LEU CA C 55.123 0.15 1 687 68 LEU CB C 44.527 0.15 1 688 68 LEU CD1 C 23.599 0.15 2 689 68 LEU CD2 C 25.448 0.15 2 690 68 LEU N N 120.269 0.15 1 691 69 GLN H H 9.253 0.05 1 692 69 GLN HA H 4.770 0.05 1 693 69 GLN HB2 H 2.035 0.05 1 694 69 GLN HG2 H 2.658 0.05 2 695 69 GLN HG3 H 2.297 0.05 2 696 69 GLN HE21 H 7.478 0.05 2 697 69 GLN HE22 H 6.825 0.05 2 698 69 GLN C C 173.607 0.15 1 699 69 GLN CA C 54.736 0.15 1 700 69 GLN CB C 33.782 0.15 1 701 69 GLN CG C 34.742 0.15 1 702 69 GLN N N 119.336 0.15 1 703 69 GLN NE2 N 114.767 0.15 1 704 70 THR H H 8.803 0.05 1 705 70 THR HA H 5.033 0.05 1 706 70 THR HB H 4.134 0.05 1 707 70 THR HG2 H 1.065 0.05 1 708 70 THR C C 172.596 0.15 1 709 70 THR CA C 62.768 0.15 1 710 70 THR CB C 69.990 0.15 1 711 70 THR CG2 C 21.989 0.15 1 712 70 THR N N 118.372 0.15 1 713 71 VAL H H 9.882 0.05 1 714 71 VAL HA H 5.239 0.05 1 715 71 VAL HB H 2.005 0.05 1 716 71 VAL HG1 H 0.875 0.05 1 717 71 VAL C C 174.015 0.15 1 718 71 VAL CA C 60.577 0.15 1 719 71 VAL CB C 34.149 0.15 1 720 71 VAL CG1 C 22.406 0.15 1 721 71 VAL N N 129.063 0.15 1 722 72 VAL H H 9.491 0.05 1 723 72 VAL HA H 4.672 0.05 1 724 72 VAL HB H 2.141 0.05 1 725 72 VAL HG1 H 0.845 0.05 1 726 72 VAL HG2 H 0.644 0.05 1 727 72 VAL CA C 59.568 0.15 1 728 72 VAL CB C 34.057 0.15 1 729 72 VAL CG1 C 20.668 0.15 2 730 72 VAL CG2 C 22.095 0.15 2 731 72 VAL N N 128.521 0.15 1 732 73 PRO HA H 5.368 0.05 1 733 73 PRO HB2 H 2.050 0.05 1 734 73 PRO HB3 H 1.932 0.05 1 735 73 PRO HG2 H 1.624 0.05 1 736 73 PRO HD2 H 4.058 0.05 1 737 73 PRO HD3 H 4.273 0.05 1 738 73 PRO C C 175.079 0.15 1 739 73 PRO CA C 61.324 0.15 1 740 73 PRO CB C 33.089 0.15 1 741 73 PRO CG C 27.962 0.15 1 742 73 PRO CD C 51.339 0.15 1 743 74 THR H H 9.103 0.05 1 744 74 THR HA H 5.191 0.05 1 745 74 THR HB H 4.031 0.05 1 746 74 THR HG2 H 1.063 0.05 1 747 74 THR CA C 57.986 0.15 1 748 74 THR CB C 72.212 0.15 1 749 74 THR CG2 C 20.486 0.15 1 750 74 THR N N 118.075 0.15 1 751 75 PRO HA H 5.015 0.05 1 752 75 PRO HB2 H 2.524 0.05 1 753 75 PRO HB3 H 2.130 0.05 1 754 75 PRO HG2 H 2.077 0.05 1 755 75 PRO HG3 H 2.246 0.05 1 756 75 PRO HD2 H 3.863 0.05 1 757 75 PRO HD3 H 4.123 0.05 1 758 75 PRO C C 178.704 0.15 1 759 75 PRO CA C 63.038 0.15 1 760 75 PRO CB C 32.529 0.15 1 761 75 PRO CG C 27.687 0.15 1 762 75 PRO CD C 51.397 0.15 1 763 76 ILE H H 8.221 0.05 1 764 76 ILE HA H 4.218 0.05 1 765 76 ILE HB H 1.690 0.05 1 766 76 ILE HG12 H 1.711 0.05 1 767 76 ILE HG2 H 1.242 0.05 1 768 76 ILE HD1 H 1.126 0.05 1 769 76 ILE C C 172.375 0.15 1 770 76 ILE CA C 63.509 0.15 1 771 76 ILE CB C 39.322 0.15 1 772 76 ILE CG1 C 29.924 0.15 1 773 76 ILE CG2 C 17.177 0.15 1 774 76 ILE CD1 C 16.033 0.15 1 775 76 ILE N N 122.273 0.15 1 776 77 THR H H 6.984 0.05 1 777 77 THR HA H 4.227 0.05 1 778 77 THR HB H 4.544 0.05 1 779 77 THR HG2 H 1.346 0.05 1 780 77 THR C C 173.531 0.15 1 781 77 THR CA C 61.435 0.15 1 782 77 THR CB C 68.944 0.15 1 783 77 THR CG2 C 22.678 0.15 1 784 77 THR N N 105.803 0.15 1 785 78 ALA H H 7.647 0.05 1 786 78 ALA HA H 4.757 0.05 1 787 78 ALA HB H 1.554 0.05 1 788 78 ALA C C 173.520 0.15 1 789 78 ALA CA C 51.164 0.15 1 790 78 ALA CB C 20.011 0.15 1 791 78 ALA N N 126.635 0.15 1 792 79 SER H H 7.884 0.05 1 793 79 SER HA H 4.386 0.05 1 794 79 SER HB2 H 3.614 0.05 1 795 79 SER C C 176.077 0.15 1 796 79 SER CA C 57.465 0.15 1 797 79 SER CB C 65.285 0.15 1 798 79 SER N N 115.272 0.15 1 799 80 LEU H H 7.700 0.05 1 800 80 LEU HA H 4.912 0.05 1 801 80 LEU HB2 H 1.799 0.05 1 802 80 LEU HB3 H 2.083 0.05 1 803 80 LEU HG H 1.926 0.05 1 804 80 LEU HD1 H 1.044 0.05 1 805 80 LEU C C 173.927 0.15 1 806 80 LEU CA C 53.829 0.15 1 807 80 LEU CB C 45.990 0.15 1 808 80 LEU CG C 26.394 0.15 1 809 80 LEU CD1 C 24.429 0.15 1 810 80 LEU N N 121.507 0.15 1 811 81 SER H H 7.885 0.05 1 812 81 SER HA H 5.269 0.05 1 813 81 SER HB2 H 4.215 0.05 2 814 81 SER HB3 H 3.733 0.05 2 815 81 SER C C 175.756 0.15 1 816 81 SER CA C 55.507 0.15 1 817 81 SER CB C 65.966 0.15 1 818 81 SER N N 118.323 0.15 1 819 82 HIS H H 8.935 0.05 1 820 82 HIS HA H 4.407 0.05 1 821 82 HIS HB2 H 3.296 0.05 1 822 82 HIS C C 176.550 0.15 1 823 82 HIS CA C 60.960 0.15 1 824 82 HIS CB C 30.755 0.15 1 825 82 HIS N N 124.042 0.15 1 826 83 ASN H H 8.435 0.05 1 827 83 ASN HA H 4.439 0.05 1 828 83 ASN HB2 H 2.764 0.05 1 829 83 ASN HD21 H 7.750 0.05 2 830 83 ASN HD22 H 7.063 0.05 2 831 83 ASN C C 174.769 0.15 1 832 83 ASN CA C 56.575 0.15 1 833 83 ASN CB C 38.731 0.15 1 834 83 ASN N N 118.543 0.15 1 835 83 ASN ND2 N 114.922 0.15 1 836 84 ARG H H 7.716 0.05 1 837 84 ARG HA H 4.183 0.05 1 838 84 ARG HB2 H 1.993 0.05 2 839 84 ARG HB3 H 2.090 0.05 2 840 84 ARG HG2 H 0.796 0.05 1 841 84 ARG HD2 H 3.337 0.05 1 842 84 ARG HE H 7.412 0.05 1 843 84 ARG C C 177.399 0.15 1 844 84 ARG CA C 59.045 0.15 1 845 84 ARG CB C 29.992 0.15 1 846 84 ARG CD C 43.503 0.15 1 847 84 ARG N N 121.312 0.15 1 848 85 ILE H H 8.354 0.05 1 849 85 ILE HA H 3.650 0.05 1 850 85 ILE HB H 2.239 0.05 1 851 85 ILE HG2 H 1.076 0.05 1 852 85 ILE HD1 H 1.074 0.05 1 853 85 ILE C C 176.098 0.15 1 854 85 ILE CA C 66.704 0.15 1 855 85 ILE CB C 38.017 0.15 1 856 85 ILE CG2 C 17.287 0.15 1 857 85 ILE CD1 C 14.589 0.15 1 858 85 ILE N N 119.321 0.15 1 859 86 ARG H H 7.690 0.05 1 860 86 ARG HA H 3.704 0.05 1 861 86 ARG HB2 H 2.047 0.05 2 862 86 ARG HB3 H 1.663 0.05 2 863 86 ARG HG2 H 1.313 0.05 2 864 86 ARG HG3 H 1.482 0.05 2 865 86 ARG HD2 H 3.155 0.05 1 866 86 ARG HE H 7.735 0.05 1 867 86 ARG C C 177.524 0.15 1 868 86 ARG CA C 59.881 0.15 1 869 86 ARG CB C 29.248 0.15 1 870 86 ARG CG C 26.829 0.15 1 871 86 ARG CD C 43.018 0.15 1 872 86 ARG N N 118.362 0.15 1 873 87 GLU H H 7.884 0.05 1 874 87 GLU HA H 4.064 0.05 1 875 87 GLU HB2 H 2.143 0.05 2 876 87 GLU HB3 H 2.187 0.05 2 877 87 GLU HG2 H 2.435 0.05 2 878 87 GLU HG3 H 2.374 0.05 2 879 87 GLU C C 178.785 0.15 1 880 87 GLU CA C 58.999 0.15 1 881 87 GLU CB C 29.872 0.15 1 882 87 GLU CG C 35.986 0.15 1 883 87 GLU N N 118.124 0.15 1 884 88 ILE H H 8.715 0.05 1 885 88 ILE HA H 3.305 0.05 1 886 88 ILE HB H 1.474 0.05 1 887 88 ILE HG12 H 0.399 0.05 1 888 88 ILE HG13 H 1.841 0.05 1 889 88 ILE HG2 H -0.201 0.05 1 890 88 ILE HD1 H 0.579 0.05 1 891 88 ILE C C 177.261 0.15 1 892 88 ILE CA C 65.822 0.15 1 893 88 ILE CB C 37.370 0.15 1 894 88 ILE CG1 C 29.584 0.15 1 895 88 ILE CG2 C 17.060 0.15 1 896 88 ILE CD1 C 14.260 0.15 1 897 88 ILE N N 122.929 0.15 1 898 89 LEU H H 8.486 0.05 1 899 89 LEU HA H 3.932 0.05 1 900 89 LEU HB2 H 2.065 0.05 1 901 89 LEU HB3 H 1.626 0.05 1 902 89 LEU HD1 H 0.884 0.05 1 903 89 LEU C C 177.919 0.15 1 904 89 LEU CA C 59.060 0.15 1 905 89 LEU CB C 41.129 0.15 1 906 89 LEU CD1 C 26.299 0.15 2 907 89 LEU CD2 C 26.083 0.15 2 908 89 LEU N N 122.696 0.15 1 909 90 LYS H H 7.790 0.05 1 910 90 LYS HA H 4.061 0.05 1 911 90 LYS HB2 H 1.917 0.05 1 912 90 LYS HG2 H 1.440 0.05 2 913 90 LYS HG3 H 1.641 0.05 2 914 90 LYS HE2 H 2.960 0.05 1 915 90 LYS C C 178.432 0.15 1 916 90 LYS CA C 59.840 0.15 1 917 90 LYS CB C 32.582 0.15 1 918 90 LYS CG C 25.119 0.15 1 919 90 LYS N N 118.640 0.15 1 920 91 ALA H H 8.113 0.05 1 921 91 ALA HA H 4.151 0.05 1 922 91 ALA HB H 1.418 0.05 1 923 91 ALA C C 179.147 0.15 1 924 91 ALA CA C 54.942 0.15 1 925 91 ALA CB C 18.242 0.15 1 926 91 ALA N N 122.939 0.15 1 927 92 SER H H 8.858 0.05 1 928 92 SER HA H 4.898 0.05 1 929 92 SER HB2 H 4.102 0.05 1 930 92 SER C C 172.440 0.15 1 931 92 SER CA C 61.913 0.15 1 932 92 SER CB C 63.081 0.15 1 933 92 SER N N 114.526 0.15 1 934 93 ARG H H 7.704 0.05 1 935 93 ARG HA H 4.162 0.05 1 936 93 ARG HB2 H 2.084 0.05 1 937 93 ARG C C 177.757 0.15 1 938 93 ARG CA C 59.544 0.15 1 939 93 ARG CB C 30.343 0.15 1 940 93 ARG N N 121.505 0.15 1 941 94 LYS H H 7.456 0.05 1 942 94 LYS HA H 4.174 0.05 1 943 94 LYS HB2 H 1.911 0.05 2 944 94 LYS HB3 H 2.012 0.05 2 945 94 LYS HG2 H 1.570 0.05 2 946 94 LYS HG3 H 1.483 0.05 2 947 94 LYS HD2 H 1.744 0.05 1 948 94 LYS HE2 H 3.012 0.05 1 949 94 LYS C C 178.861 0.15 1 950 94 LYS CA C 59.030 0.15 1 951 94 LYS CB C 32.239 0.15 1 952 94 LYS CG C 24.850 0.15 1 953 94 LYS CD C 29.210 0.15 1 954 94 LYS CE C 42.046 0.15 1 955 94 LYS N N 119.072 0.15 1 956 95 LEU H H 8.148 0.05 1 957 95 LEU HA H 4.129 0.05 1 958 95 LEU HB2 H 1.527 0.05 2 959 95 LEU HB3 H 1.976 0.05 2 960 95 LEU HD1 H 0.882 0.05 2 961 95 LEU HD2 H 0.842 0.05 2 962 95 LEU C C 177.274 0.15 1 963 95 LEU CA C 57.136 0.15 1 964 95 LEU CB C 41.908 0.15 1 965 95 LEU CD1 C 22.881 0.15 2 966 95 LEU CD2 C 25.486 0.15 2 967 95 LEU N N 119.717 0.15 1 968 96 GLN H H 7.807 0.05 1 969 96 GLN HA H 4.242 0.05 1 970 96 GLN HB2 H 2.071 0.05 2 971 96 GLN HB3 H 2.360 0.05 2 972 96 GLN HG2 H 2.595 0.05 2 973 96 GLN HG3 H 2.217 0.05 2 974 96 GLN HE21 H 7.249 0.05 2 975 96 GLN HE22 H 6.848 0.05 2 976 96 GLN C C 175.371 0.15 1 977 96 GLN CA C 56.397 0.15 1 978 96 GLN CB C 29.123 0.15 1 979 96 GLN CG C 34.528 0.15 1 980 96 GLN N N 114.581 0.15 1 981 96 GLN NE2 N 109.994 0.15 1 982 97 GLY H H 7.802 0.05 1 983 97 GLY HA2 H 3.839 0.05 2 984 97 GLY HA3 H 4.096 0.05 2 985 97 GLY C C 172.636 0.15 1 986 97 GLY CA C 46.372 0.15 1 987 97 GLY N N 106.959 0.15 1 988 98 ASP H H 8.156 0.05 1 989 98 ASP HA H 4.754 0.05 1 990 98 ASP HB2 H 2.926 0.05 2 991 98 ASP HB3 H 2.595 0.05 2 992 98 ASP CA C 52.882 0.15 1 993 98 ASP CB C 41.603 0.15 1 994 98 ASP N N 118.447 0.15 1 995 99 PRO HA H 4.470 0.05 1 996 99 PRO HB2 H 1.997 0.05 2 997 99 PRO HB3 H 2.304 0.05 2 998 99 PRO HD2 H 3.648 0.05 2 999 99 PRO HD3 H 3.861 0.05 2 1000 99 PRO C C 175.500 0.15 1 1001 99 PRO CA C 63.601 0.15 1 1002 99 PRO CB C 32.423 0.15 1 1003 99 PRO CD C 50.939 0.15 1 1004 100 ASP H H 8.527 0.05 1 1005 100 ASP HA H 4.778 0.05 1 1006 100 ASP HB2 H 2.597 0.05 2 1007 100 ASP HB3 H 2.796 0.05 2 1008 100 ASP C C 174.931 0.15 1 1009 100 ASP CA C 53.915 0.15 1 1010 100 ASP CB C 40.665 0.15 1 1011 100 ASP N N 119.340 0.15 1 1012 101 LEU H H 7.379 0.05 1 1013 101 LEU HA H 4.682 0.05 1 1014 101 LEU HB2 H 1.551 0.05 2 1015 101 LEU HB3 H 1.647 0.05 2 1016 101 LEU HD1 H 0.999 0.05 2 1017 101 LEU HD2 H 0.986 0.05 2 1018 101 LEU CA C 52.956 0.15 1 1019 101 LEU CB C 43.393 0.15 1 1020 101 LEU CD1 C 25.532 0.15 2 1021 101 LEU CD2 C 23.549 0.15 2 1022 101 LEU N N 122.107 0.15 1 1023 102 PRO HA H 4.487 0.05 1 1024 102 PRO HB2 H 2.446 0.05 2 1025 102 PRO HB3 H 1.951 0.05 2 1026 102 PRO HD2 H 3.629 0.05 2 1027 102 PRO HD3 H 3.896 0.05 2 1028 102 PRO C C 175.697 0.15 1 1029 102 PRO CA C 63.113 0.15 1 1030 102 PRO CB C 32.138 0.15 1 1031 102 PRO CG C 27.270 0.15 1 1032 102 PRO CD C 50.810 0.15 1 1033 103 MET H H 9.011 0.05 1 1034 103 MET HA H 4.769 0.05 1 1035 103 MET HB2 H 2.131 0.05 2 1036 103 MET HB3 H 2.045 0.05 2 1037 103 MET HG2 H 2.678 0.05 1 1038 103 MET HE H 2.103 0.05 1 1039 103 MET C C 174.080 0.15 1 1040 103 MET CA C 54.737 0.15 1 1041 103 MET CB C 34.857 0.15 1 1042 103 MET CG C 32.914 0.15 1 1043 103 MET CE C 17.436 0.15 1 1044 103 MET N N 123.334 0.15 1 1045 104 SER H H 8.239 0.05 1 1046 104 SER HA H 5.079 0.05 1 1047 104 SER HB2 H 3.919 0.05 2 1048 104 SER HB3 H 3.772 0.05 2 1049 104 SER C C 171.795 0.15 1 1050 104 SER CA C 57.641 0.15 1 1051 104 SER CB C 66.282 0.15 1 1052 104 SER N N 114.434 0.15 1 1053 105 PHE H H 9.003 0.05 1 1054 105 PHE HA H 5.209 0.05 1 1055 105 PHE HB2 H 3.077 0.05 2 1056 105 PHE HB3 H 3.027 0.05 2 1057 105 PHE HD1 H 6.952 0.05 1 1058 105 PHE HD2 H 6.952 0.05 1 1059 105 PHE HE1 H 7.225 0.05 1 1060 105 PHE HE2 H 7.225 0.05 1 1061 105 PHE C C 170.688 0.15 1 1062 105 PHE CA C 56.917 0.15 1 1063 105 PHE CB C 41.350 0.15 1 1064 105 PHE N N 116.224 0.15 1 1065 106 THR H H 9.074 0.05 1 1066 106 THR HA H 4.664 0.05 1 1067 106 THR HB H 4.230 0.05 1 1068 106 THR HG2 H 1.326 0.05 1 1069 106 THR C C 171.767 0.15 1 1070 106 THR CA C 62.162 0.15 1 1071 106 THR CB C 70.072 0.15 1 1072 106 THR CG2 C 23.457 0.15 1 1073 106 THR N N 117.469 0.15 1 1074 107 LEU H H 9.804 0.05 1 1075 107 LEU HA H 4.750 0.05 1 1076 107 LEU HB2 H 2.000 0.05 1 1077 107 LEU HB3 H 1.427 0.05 1 1078 107 LEU HG H 1.388 0.05 1 1079 107 LEU HD1 H 0.688 0.05 2 1080 107 LEU HD2 H 1.038 0.05 2 1081 107 LEU C C 172.742 0.15 1 1082 107 LEU CA C 54.151 0.15 1 1083 107 LEU CB C 44.486 0.15 1 1084 107 LEU CD1 C 25.886 0.15 2 1085 107 LEU CD2 C 24.150 0.15 2 1086 107 LEU N N 133.400 0.15 1 1087 108 ALA H H 8.435 0.05 1 1088 108 ALA HA H 4.683 0.05 1 1089 108 ALA HB H 0.815 0.05 1 1090 108 ALA C C 173.052 0.15 1 1091 108 ALA CA C 49.308 0.15 1 1092 108 ALA CB C 22.120 0.15 1 1093 108 ALA N N 131.422 0.15 1 1094 109 ILE H H 8.909 0.05 1 1095 109 ILE HA H 4.063 0.05 1 1096 109 ILE HB H 1.542 0.05 1 1097 109 ILE HG12 H -0.055 0.05 1 1098 109 ILE HG13 H 1.174 0.05 1 1099 109 ILE HG2 H 0.568 0.05 1 1100 109 ILE HD1 H 0.247 0.05 1 1101 109 ILE CA C 60.982 0.15 1 1102 109 ILE CB C 39.074 0.15 1 1103 109 ILE CG1 C 27.233 0.15 1 1104 109 ILE CG2 C 17.888 0.15 1 1105 109 ILE CD1 C 14.086 0.15 1 1106 109 ILE N N 124.415 0.15 1 1107 110 VAL H H 8.706 0.05 1 1108 110 VAL HA H 4.324 0.05 1 1109 110 VAL HB H 1.861 0.05 1 1110 110 VAL HG1 H 0.737 0.05 1 1111 110 VAL HG2 H 0.875 0.05 1 1112 110 VAL C C 175.700 0.15 1 1113 110 VAL CA C 62.316 0.15 1 1114 110 VAL CB C 31.876 0.15 1 1115 110 VAL CG1 C 21.993 0.15 1 1116 110 VAL N N 127.457 0.15 1 1117 111 GLU H H 9.024 0.05 1 1118 111 GLU HA H 4.403 0.05 1 1119 111 GLU HB3 H 2.145 0.05 1 1120 111 GLU HG2 H 2.347 0.05 1 1121 111 GLU C C 175.987 0.15 1 1122 111 GLU CA C 56.842 0.15 1 1123 111 GLU CB C 31.044 0.15 1 1124 111 GLU N N 129.768 0.15 1 1125 112 SER H H 9.143 0.05 1 1126 112 SER HA H 4.394 0.05 1 1127 112 SER HB2 H 4.079 0.05 1 1128 112 SER C C 173.187 0.15 1 1129 112 SER CA C 60.180 0.15 1 1130 112 SER CB C 63.415 0.15 1 1131 112 SER N N 115.956 0.15 1 1132 113 ASP H H 8.133 0.05 1 1133 113 ASP HA H 4.573 0.05 1 1134 113 ASP HB2 H 2.645 0.05 2 1135 113 ASP HB3 H 3.010 0.05 2 1136 113 ASP C C 175.430 0.15 1 1137 113 ASP CA C 54.115 0.15 1 1138 113 ASP CB C 40.011 0.15 1 1139 113 ASP N N 118.343 0.15 1 1140 114 SER H H 8.034 0.05 1 1141 114 SER HA H 4.057 0.05 1 1142 114 SER HB2 H 4.220 0.05 1 1143 114 SER C C 172.209 0.15 1 1144 114 SER CA C 60.179 0.15 1 1145 114 SER CB C 62.702 0.15 1 1146 114 SER N N 109.836 0.15 1 1147 115 THR H H 7.711 0.05 1 1148 115 THR HA H 4.250 0.05 1 1149 115 THR HG2 H 1.146 0.05 1 1150 115 THR C C 171.500 0.15 1 1151 115 THR CA C 63.547 0.15 1 1152 115 THR CB C 69.595 0.15 1 1153 115 THR N N 117.407 0.15 1 1154 116 ILE H H 8.219 0.05 1 1155 116 ILE HA H 4.769 0.05 1 1156 116 ILE HB H 1.294 0.05 1 1157 116 ILE HG12 H 1.592 0.05 1 1158 116 ILE HG13 H 0.739 0.05 1 1159 116 ILE HG2 H 0.009 0.05 1 1160 116 ILE HD1 H 0.647 0.05 1 1161 116 ILE C C 174.434 0.15 1 1162 116 ILE CA C 60.306 0.15 1 1163 116 ILE CB C 40.686 0.15 1 1164 116 ILE CG1 C 27.702 0.15 1 1165 116 ILE CG2 C 17.589 0.15 1 1166 116 ILE CD1 C 14.830 0.15 1 1167 116 ILE N N 125.480 0.15 1 1168 117 VAL H H 8.695 0.05 1 1169 117 VAL HA H 4.315 0.05 1 1170 117 VAL HB H 1.801 0.05 1 1171 117 VAL HG1 H 0.820 0.05 1 1172 117 VAL C C 172.243 0.15 1 1173 117 VAL CA C 60.621 0.15 1 1174 117 VAL CB C 34.558 0.15 1 1175 117 VAL CG1 C 20.898 0.15 1 1176 117 VAL N N 127.887 0.15 1 1177 118 TYR H H 8.270 0.05 1 1178 118 TYR HA H 5.327 0.05 1 1179 118 TYR HB2 H 2.651 0.05 1 1180 118 TYR HB3 H 2.753 0.05 1 1181 118 TYR HD1 H 6.928 0.05 1 1182 118 TYR HD2 H 6.928 0.05 1 1183 118 TYR HE1 H 6.410 0.05 1 1184 118 TYR HE2 H 6.410 0.05 1 1185 118 TYR HH H 10.383 0.05 1 1186 118 TYR C C 174.250 0.15 1 1187 118 TYR CA C 57.283 0.15 1 1188 118 TYR CB C 39.262 0.15 1 1189 118 TYR N N 124.822 0.15 1 1190 119 TYR H H 9.207 0.05 1 1191 119 TYR HA H 4.821 0.05 1 1192 119 TYR HB2 H 2.537 0.05 1 1193 119 TYR HB3 H 2.684 0.05 1 1194 119 TYR HD1 H 6.899 0.05 1 1195 119 TYR HD2 H 6.899 0.05 1 1196 119 TYR HE1 H 6.790 0.05 1 1197 119 TYR HE2 H 6.790 0.05 1 1198 119 TYR C C 171.994 0.15 1 1199 119 TYR CA C 58.116 0.15 1 1200 119 TYR CB C 43.544 0.15 1 1201 119 TYR N N 125.153 0.15 1 1202 120 LYS H H 7.700 0.05 1 1203 120 LYS HA H 4.558 0.05 1 1204 120 LYS HB2 H 1.464 0.05 1 1205 120 LYS HG2 H 1.279 0.05 1 1206 120 LYS HG3 H 1.163 0.05 1 1207 120 LYS HD2 H 1.513 0.05 1 1208 120 LYS HD3 H 1.559 0.05 1 1209 120 LYS HE2 H 2.843 0.05 1 1210 120 LYS C C 172.017 0.15 1 1211 120 LYS CA C 57.217 0.15 1 1212 120 LYS CB C 33.914 0.15 1 1213 120 LYS CG C 25.139 0.15 1 1214 120 LYS CD C 29.120 0.15 1 1215 120 LYS CE C 41.931 0.15 1 1216 120 LYS N N 129.442 0.15 1 1217 121 LEU H H 8.112 0.05 1 1218 121 LEU HA H 5.323 0.05 1 1219 121 LEU HB2 H 0.786 0.05 1 1220 121 LEU HB3 H 1.179 0.05 1 1221 121 LEU HG H 1.650 0.05 1 1222 121 LEU HD1 H 1.064 0.05 1 1223 121 LEU HD2 H 0.922 0.05 1 1224 121 LEU C C 175.733 0.15 1 1225 121 LEU CA C 52.716 0.15 1 1226 121 LEU CB C 44.098 0.15 1 1227 121 LEU CD1 C 25.826 0.15 1 1228 121 LEU CD2 C 26.758 0.15 1 1229 121 LEU N N 123.403 0.15 1 1230 122 THR H H 8.338 0.05 1 1231 122 THR HA H 5.097 0.05 1 1232 122 THR HB H 4.650 0.05 1 1233 122 THR HG2 H 0.934 0.05 1 1234 122 THR C C 173.221 0.15 1 1235 122 THR CA C 60.306 0.15 1 1236 122 THR CB C 72.473 0.15 1 1237 122 THR CG2 C 19.994 0.15 1 1238 122 THR N N 109.081 0.15 1 1239 123 ASP H H 8.004 0.05 1 1240 123 ASP HA H 4.682 0.05 1 1241 123 ASP HB3 H 2.810 0.05 1 1242 123 ASP CA C 56.730 0.15 1 1243 123 ASP CB C 43.248 0.15 1 1244 123 ASP N N 124.199 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 103,104,105,106 stop_ save_