data_6926 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments of Thylakoid Soluble Phosphoprotein of 9 kDa ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Jikui . . 2 Carlberg Inger . . 3 Lee Min S. . 4 Markley John L. . stop_ _BMRB_accession_number 6926 _BMRB_flat_file_name bmr6926.str _Entry_type new _Submission_date 2005-12-19 _Accession_date 2005-12-19 _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" 345 "13C chemical shifts" 313 "15N chemical shifts" 87 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Chemical Shift Assignments of Thylakoid Soluble Phosphoprotein of 9 kDa" ; _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 Carlberg Inger . . 3 Lee Min S. . 4 Markley John L. . 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 TSP9 _Abbreviation_common TSP9 loop_ _Mol_system_component_name _Mol_label TSP9 $TSP9 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_TSP9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TSP9 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; SAAKGTAETKQEKSFVDWLL GKITKEDQFYETDPILRGGD VKSSGSTSGKKGGTTSGKKG TVSIPSKKKNGNGGVFGGLF AKKD ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 ALA 4 LYS 5 GLY 6 THR 7 ALA 8 GLU 9 THR 10 LYS 11 GLN 12 GLU 13 LYS 14 SER 15 PHE 16 VAL 17 ASP 18 TRP 19 LEU 20 LEU 21 GLY 22 LYS 23 ILE 24 THR 25 LYS 26 GLU 27 ASP 28 GLN 29 PHE 30 TYR 31 GLU 32 THR 33 ASP 34 PRO 35 ILE 36 LEU 37 ARG 38 GLY 39 GLY 40 ASP 41 VAL 42 LYS 43 SER 44 SER 45 GLY 46 SER 47 THR 48 SER 49 GLY 50 LYS 51 LYS 52 GLY 53 GLY 54 THR 55 THR 56 SER 57 GLY 58 LYS 59 LYS 60 GLY 61 THR 62 VAL 63 SER 64 ILE 65 PRO 66 SER 67 LYS 68 LYS 69 LYS 70 ASN 71 GLY 72 ASN 73 GLY 74 GLY 75 VAL 76 PHE 77 GLY 78 GLY 79 LEU 80 PHE 81 ALA 82 LYS 83 LYS 84 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 $TSP9 spinach 3562 Eukaryota Viridiplantae Spinacia "Spinacia oleracea" 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 $TSP9 "recombinant technology" ? ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details "10 mM HEPES, 100 mM NaCl, and 75 mM SDS" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TSP9 0.5 mM "[U-15N; U-13C]" HEPES 10 mM ? NaCl 100 mM ? SDS 75 mM ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 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 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name TSP9 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 4.530 0.05 1 2 1 SER HB2 H 3.940 0.05 1 3 1 SER C C 174.663 0.15 1 4 1 SER CA C 59.139 0.15 1 5 1 SER CB C 64.720 0.15 1 6 2 ALA H H 8.448 0.05 1 7 2 ALA HA H 4.314 0.05 1 8 2 ALA HB H 1.444 0.05 1 9 2 ALA C C 177.731 0.15 1 10 2 ALA CA C 53.711 0.15 1 11 2 ALA CB C 19.629 0.15 1 12 2 ALA N N 125.995 0.15 1 13 3 ALA H H 8.148 0.05 1 14 3 ALA HA H 4.292 0.05 1 15 3 ALA HB H 1.425 0.05 1 16 3 ALA C C 177.888 0.15 1 17 3 ALA CA C 53.439 0.15 1 18 3 ALA CB C 19.671 0.15 1 19 3 ALA N N 121.767 0.15 1 20 4 LYS H H 8.047 0.05 1 21 4 LYS HA H 4.314 0.05 1 22 4 LYS HB2 H 1.869 0.05 1 23 4 LYS C C 177.363 0.15 1 24 4 LYS CA C 57.279 0.15 1 25 4 LYS CB C 33.570 0.15 1 26 4 LYS CG C 25.461 0.15 1 27 4 LYS CD C 29.587 0.15 1 28 4 LYS CE C 42.893 0.15 1 29 4 LYS N N 119.233 0.15 1 30 5 GLY H H 8.317 0.05 1 31 5 GLY HA2 H 4.039 0.05 1 32 5 GLY C C 174.706 0.15 1 33 5 GLY CA C 46.246 0.15 1 34 5 GLY N N 109.070 0.15 1 35 6 THR H H 8.002 0.05 1 36 6 THR HA H 4.357 0.05 1 37 6 THR HB H 4.334 0.05 1 38 6 THR C C 174.839 0.15 1 39 6 THR CA C 62.444 0.15 1 40 6 THR CB C 70.490 0.15 1 41 6 THR CG2 C 22.342 0.15 1 42 6 THR N N 112.809 0.15 1 43 7 ALA H H 8.309 0.05 1 44 7 ALA HA H 4.322 0.05 1 45 7 ALA HB H 1.447 0.05 1 46 7 ALA C C 178.032 0.15 1 47 7 ALA CA C 53.792 0.15 1 48 7 ALA CB C 19.733 0.15 1 49 7 ALA N N 125.292 0.15 1 50 8 GLU H H 8.358 0.05 1 51 8 GLU HA H 4.297 0.05 1 52 8 GLU HB2 H 2.060 0.05 1 53 8 GLU C C 176.936 0.15 1 54 8 GLU CA C 57.618 0.15 1 55 8 GLU CB C 30.792 0.15 1 56 8 GLU CG C 36.854 0.15 1 57 8 GLU N N 118.943 0.15 1 58 9 THR H H 7.974 0.05 1 59 9 THR HA H 4.365 0.05 1 60 9 THR HB H 4.270 0.05 1 61 9 THR C C 174.629 0.15 1 62 9 THR CA C 62.617 0.15 1 63 9 THR CB C 70.422 0.15 1 64 9 THR CG2 C 22.357 0.15 1 65 9 THR N N 113.540 0.15 1 66 10 LYS H H 8.242 0.05 1 67 10 LYS HA H 4.314 0.05 1 68 10 LYS HB2 H 1.820 0.05 1 69 10 LYS C C 176.513 0.15 1 70 10 LYS CA C 57.173 0.15 1 71 10 LYS CB C 33.511 0.15 1 72 10 LYS CG C 25.350 0.15 1 73 10 LYS CD C 29.587 0.15 1 74 10 LYS CE C 42.962 0.15 1 75 10 LYS N N 123.339 0.15 1 76 11 GLN H H 8.381 0.05 1 77 11 GLN HA H 4.322 0.05 1 78 11 GLN HB2 H 2.050 0.05 2 79 11 GLN HB3 H 2.152 0.05 2 80 11 GLN HG2 H 2.401 0.05 1 81 11 GLN HE21 H 6.828 0.05 2 82 11 GLN HE22 H 7.551 0.05 2 83 11 GLN C C 176.073 0.15 1 84 11 GLN CA C 56.689 0.15 1 85 11 GLN CB C 29.940 0.15 1 86 11 GLN CG C 34.480 0.15 1 87 11 GLN N N 120.885 0.15 1 88 11 GLN NE2 N 112.338 0.15 1 89 12 GLU H H 8.407 0.05 1 90 12 GLU HA H 4.304 0.05 1 91 12 GLU HB2 H 2.044 0.05 1 92 12 GLU C C 176.253 0.15 1 93 12 GLU CA C 57.536 0.15 1 94 12 GLU CB C 30.799 0.15 1 95 12 GLU CG C 36.841 0.15 1 96 12 GLU N N 121.152 0.15 1 97 13 LYS H H 8.220 0.05 1 98 13 LYS HA H 4.542 0.05 1 99 13 LYS HB2 H 1.852 0.05 1 100 13 LYS HG2 H 1.484 0.05 1 101 13 LYS HD2 H 1.697 0.05 1 102 13 LYS C C 175.856 0.15 1 103 13 LYS CA C 56.335 0.15 1 104 13 LYS CB C 33.863 0.15 1 105 13 LYS CG C 25.377 0.15 1 106 13 LYS CD C 29.768 0.15 1 107 13 LYS CE C 42.853 0.15 1 108 13 LYS N N 121.312 0.15 1 109 14 SER H H 8.447 0.05 1 110 14 SER HA H 4.639 0.05 1 111 14 SER HB2 H 3.984 0.05 2 112 14 SER HB3 H 4.185 0.05 2 113 14 SER C C 175.529 0.15 1 114 14 SER CA C 58.802 0.15 1 115 14 SER CB C 64.803 0.15 1 116 14 SER N N 116.487 0.15 1 117 15 PHE H H 8.802 0.05 1 118 15 PHE HA H 4.448 0.05 1 119 15 PHE HB2 H 3.262 0.05 2 120 15 PHE HB3 H 3.313 0.05 2 121 15 PHE HD1 H 7.215 0.05 4 122 15 PHE HD2 H 7.215 0.05 4 123 15 PHE C C 176.935 0.15 1 124 15 PHE CA C 62.188 0.15 1 125 15 PHE CB C 39.721 0.15 1 126 15 PHE N N 124.339 0.15 1 127 16 VAL H H 8.025 0.05 1 128 16 VAL HA H 3.490 0.05 1 129 16 VAL HB H 2.077 0.05 1 130 16 VAL HG1 H 1.140 0.05 2 131 16 VAL HG2 H 0.999 0.05 2 132 16 VAL C C 177.123 0.15 1 133 16 VAL CA C 67.959 0.15 1 134 16 VAL CB C 32.250 0.15 1 135 16 VAL CG1 C 24.029 0.15 2 136 16 VAL CG2 C 22.044 0.15 2 137 16 VAL N N 118.329 0.15 1 138 17 ASP H H 7.926 0.05 1 139 17 ASP HA H 4.354 0.05 1 140 17 ASP HB2 H 2.676 0.05 2 141 17 ASP HB3 H 2.793 0.05 2 142 17 ASP C C 179.625 0.15 1 143 17 ASP CA C 58.204 0.15 1 144 17 ASP CB C 41.324 0.15 1 145 17 ASP N N 118.753 0.15 1 146 18 TRP H H 8.174 0.05 1 147 18 TRP HA H 4.111 0.05 1 148 18 TRP HB2 H 3.320 0.05 2 149 18 TRP HB3 H 3.630 0.05 2 150 18 TRP HD1 H 7.325 0.05 4 151 18 TRP HE1 H 9.971 0.05 1 152 18 TRP HZ2 H 7.482 0.05 4 153 18 TRP CA C 62.194 0.15 1 154 18 TRP CB C 29.150 0.15 1 155 18 TRP N N 122.311 0.15 1 156 18 TRP NE1 N 128.879 0.15 1 157 19 LEU H H 8.517 0.05 1 158 19 LEU HA H 3.447 0.05 1 159 19 LEU HB2 H 1.615 0.05 2 160 19 LEU HB3 H 1.519 0.05 2 161 19 LEU HG H 1.582 0.05 1 162 19 LEU HD1 H 0.881 0.05 2 163 19 LEU HD2 H 0.914 0.05 2 164 19 LEU C C 179.115 0.15 1 165 19 LEU CA C 58.630 0.15 1 166 19 LEU CB C 42.676 0.15 1 167 19 LEU CG C 27.659 0.15 1 168 19 LEU CD1 C 25.122 0.15 2 169 19 LEU CD2 C 25.977 0.15 2 170 19 LEU N N 120.943 0.15 1 171 20 LEU H H 8.713 0.05 1 172 20 LEU HA H 3.972 0.05 1 173 20 LEU HB2 H 1.496 0.05 2 174 20 LEU HB3 H 1.847 0.05 2 175 20 LEU HG H 1.859 0.05 1 176 20 LEU HD1 H 0.851 0.05 2 177 20 LEU HD2 H 0.899 0.05 2 178 20 LEU C C 180.266 0.15 1 179 20 LEU CA C 58.318 0.15 1 180 20 LEU CB C 41.655 0.15 1 181 20 LEU CG C 27.834 0.15 1 182 20 LEU CD1 C 23.478 0.15 2 183 20 LEU CD2 C 25.953 0.15 2 184 20 LEU N N 117.598 0.15 1 185 21 GLY H H 7.783 0.05 1 186 21 GLY HA2 H 3.829 0.05 1 187 21 GLY C C 175.390 0.15 1 188 21 GLY CA C 46.978 0.15 1 189 21 GLY N N 106.102 0.15 1 190 22 LYS H H 7.443 0.05 1 191 22 LYS HA H 4.090 0.05 1 192 22 LYS HB2 H 1.629 0.05 2 193 22 LYS HB3 H 1.562 0.05 2 194 22 LYS HG2 H 0.614 0.05 2 195 22 LYS HG3 H 0.903 0.05 2 196 22 LYS HD2 H 1.253 0.05 1 197 22 LYS HE2 H 2.727 0.05 2 198 22 LYS HE3 H 2.318 0.05 2 199 22 LYS C C 177.806 0.15 1 200 22 LYS CA C 56.974 0.15 1 201 22 LYS CB C 32.718 0.15 1 202 22 LYS CG C 23.901 0.15 1 203 22 LYS CD C 28.187 0.15 1 204 22 LYS CE C 42.676 0.15 1 205 22 LYS N N 118.883 0.15 1 206 23 ILE H H 7.550 0.05 1 207 23 ILE HA H 4.165 0.05 1 208 23 ILE HB H 1.992 0.05 1 209 23 ILE HG12 H 1.261 0.05 2 210 23 ILE HG13 H 1.561 0.05 2 211 23 ILE HG2 H 0.904 0.05 1 212 23 ILE HD1 H 0.819 0.05 1 213 23 ILE C C 175.996 0.15 1 214 23 ILE CA C 62.916 0.15 1 215 23 ILE CB C 39.444 0.15 1 216 23 ILE CG1 C 28.022 0.15 1 217 23 ILE CG2 C 18.214 0.15 1 218 23 ILE CD1 C 14.419 0.15 1 219 23 ILE N N 114.457 0.15 1 220 24 THR H H 7.778 0.05 1 221 24 THR HA H 4.379 0.05 1 222 24 THR HB H 4.324 0.05 1 223 24 THR HG2 H 1.227 0.05 1 224 24 THR C C 174.616 0.15 1 225 24 THR CA C 62.699 0.15 1 226 24 THR CB C 70.567 0.15 1 227 24 THR CG2 C 22.259 0.15 1 228 24 THR N N 113.224 0.15 1 229 25 LYS H H 7.956 0.05 1 230 25 LYS HB2 H 1.635 0.05 1 231 25 LYS HG2 H 1.402 0.05 1 232 25 LYS HD2 H 1.816 0.05 1 233 25 LYS HE2 H 2.662 0.05 2 234 25 LYS HE3 H 2.581 0.05 2 235 25 LYS CA C 56.696 0.15 1 236 25 LYS CB C 33.428 0.15 1 237 25 LYS CE C 42.901 0.15 1 238 25 LYS N N 122.468 0.15 1 239 26 GLU H H 8.392 0.05 1 240 26 GLU HA H 4.230 0.05 1 241 26 GLU HB2 H 1.987 0.05 2 242 26 GLU HB3 H 2.053 0.05 2 243 26 GLU HG2 H 2.254 0.05 1 244 26 GLU C C 176.320 0.15 1 245 26 GLU CA C 57.616 0.15 1 246 26 GLU CB C 30.854 0.15 1 247 26 GLU CG C 36.775 0.15 1 248 26 GLU N N 121.068 0.15 1 249 27 ASP H H 8.299 0.05 1 250 27 ASP HA H 4.496 0.05 1 251 27 ASP HB2 H 2.644 0.05 1 252 27 ASP C C 175.931 0.15 1 253 27 ASP CA C 55.161 0.15 1 254 27 ASP CB C 41.532 0.15 1 255 27 ASP N N 119.412 0.15 1 256 28 GLN H H 8.108 0.05 1 257 28 GLN HA H 4.215 0.05 1 258 28 GLN HB2 H 1.875 0.05 1 259 28 GLN HG2 H 2.144 0.05 1 260 28 GLN HE21 H 6.806 0.05 2 261 28 GLN HE22 H 7.401 0.05 2 262 28 GLN C C 175.845 0.15 1 263 28 GLN CA C 56.559 0.15 1 264 28 GLN CB C 30.105 0.15 1 265 28 GLN CG C 34.218 0.15 1 266 28 GLN N N 119.037 0.15 1 267 28 GLN NE2 N 112.292 0.15 1 268 29 PHE H H 8.235 0.05 1 269 29 PHE HA H 4.514 0.05 1 270 29 PHE HB2 H 3.043 0.05 1 271 29 PHE HD1 H 7.311 0.05 4 272 29 PHE HD2 H 7.311 0.05 4 273 29 PHE HE1 H 7.192 0.05 4 274 29 PHE HE2 H 7.192 0.05 4 275 29 PHE C C 175.361 0.15 1 276 29 PHE CA C 58.810 0.15 1 277 29 PHE CB C 40.000 0.15 1 278 29 PHE N N 120.622 0.15 1 279 30 TYR H H 7.715 0.05 1 280 30 TYR HA H 4.508 0.05 1 281 30 TYR HB3 H 2.957 0.05 1 282 30 TYR HD1 H 6.815 0.05 1 283 30 TYR HD2 H 6.815 0.05 1 284 30 TYR HE1 H 7.065 0.05 1 285 30 TYR HE2 H 7.065 0.05 1 286 30 TYR C C 175.416 0.15 1 287 30 TYR CA C 58.544 0.15 1 288 30 TYR CB C 39.613 0.15 1 289 30 TYR N N 119.864 0.15 1 290 31 GLU H H 8.187 0.05 1 291 31 GLU HA H 4.293 0.05 1 292 31 GLU HB2 H 1.925 0.05 2 293 31 GLU HB3 H 2.066 0.05 2 294 31 GLU HG2 H 2.202 0.05 1 295 31 GLU C C 176.148 0.15 1 296 31 GLU CA C 57.172 0.15 1 297 31 GLU CB C 30.845 0.15 1 298 31 GLU CG C 36.810 0.15 1 299 31 GLU N N 121.546 0.15 1 300 32 THR H H 7.864 0.05 1 301 32 THR HA H 4.359 0.05 1 302 32 THR HB H 4.194 0.05 1 303 32 THR HG2 H 1.200 0.05 1 304 32 THR C C 173.970 0.15 1 305 32 THR CA C 62.043 0.15 1 306 32 THR CB C 70.721 0.15 1 307 32 THR CG2 C 22.225 0.15 1 308 32 THR N N 113.695 0.15 1 309 33 ASP H H 8.317 0.05 1 310 33 ASP HA H 4.880 0.05 1 311 33 ASP HB2 H 2.529 0.05 2 312 33 ASP HB3 H 2.728 0.05 2 313 33 ASP CA C 53.661 0.15 1 314 33 ASP CB C 41.474 0.15 1 315 33 ASP N N 123.601 0.15 1 316 34 PRO HA H 4.408 0.05 1 317 34 PRO HB2 H 1.912 0.05 2 318 34 PRO HB3 H 2.297 0.05 2 319 34 PRO HG2 H 1.972 0.05 1 320 34 PRO HD2 H 3.692 0.05 2 321 34 PRO HD3 H 3.784 0.05 2 322 34 PRO C C 174.420 0.15 1 323 34 PRO CA C 64.164 0.15 1 324 34 PRO CB C 32.774 0.15 1 325 34 PRO CG C 28.050 0.15 1 326 34 PRO CD C 51.252 0.15 1 327 35 ILE H H 8.143 0.05 1 328 35 ILE HA H 4.046 0.05 1 329 35 ILE HB H 1.902 0.05 1 330 35 ILE HG12 H 1.601 0.05 2 331 35 ILE HG13 H 1.249 0.05 2 332 35 ILE HG2 H 0.925 0.05 1 333 35 ILE HD1 H 0.902 0.05 1 334 35 ILE C C 176.474 0.15 1 335 35 ILE CA C 62.937 0.15 1 336 35 ILE CB C 39.275 0.15 1 337 35 ILE CG1 C 28.388 0.15 1 338 35 ILE CG2 C 18.242 0.15 1 339 35 ILE CD1 C 13.624 0.15 1 340 35 ILE N N 120.322 0.15 1 341 36 LEU H H 7.975 0.05 1 342 36 LEU HA H 4.398 0.05 1 343 36 LEU HB2 H 1.773 0.05 2 344 36 LEU HB3 H 1.611 0.05 2 345 36 LEU HD1 H 0.922 0.05 2 346 36 LEU HD2 H 0.976 0.05 2 347 36 LEU C C 177.299 0.15 1 348 36 LEU CA C 56.022 0.15 1 349 36 LEU CB C 42.837 0.15 1 350 36 LEU CG C 27.676 0.15 1 351 36 LEU CD1 C 24.132 0.15 2 352 36 LEU CD2 C 26.021 0.15 2 353 36 LEU N N 121.023 0.15 1 354 37 ARG H H 7.932 0.05 1 355 37 ARG HA H 4.345 0.05 1 356 37 ARG HB2 H 1.810 0.05 2 357 37 ARG HB3 H 1.953 0.05 2 358 37 ARG HG2 H 1.689 0.05 1 359 37 ARG HD2 H 3.219 0.05 1 360 37 ARG HE H 7.173 0.05 1 361 37 ARG C C 176.869 0.15 1 362 37 ARG CA C 56.912 0.15 1 363 37 ARG CB C 31.127 0.15 1 364 37 ARG CG C 27.991 0.15 1 365 37 ARG CD C 44.172 0.15 1 366 37 ARG N N 118.673 0.15 1 367 37 ARG NE N 84.224 0.15 1 368 38 GLY H H 8.271 0.05 1 369 38 GLY HA2 H 3.986 0.05 1 370 38 GLY C C 174.864 0.15 1 371 38 GLY CA C 46.258 0.15 1 372 38 GLY N N 108.377 0.15 1 373 39 GLY H H 8.218 0.05 1 374 39 GLY HA2 H 3.998 0.05 1 375 39 GLY C C 174.158 0.15 1 376 39 GLY CA C 46.187 0.15 1 377 39 GLY N N 108.485 0.15 1 378 40 ASP H H 8.274 0.05 1 379 40 ASP HA H 4.699 0.05 1 380 40 ASP HB2 H 2.748 0.05 1 381 40 ASP C C 176.791 0.15 1 382 40 ASP CA C 55.105 0.15 1 383 40 ASP CB C 41.715 0.15 1 384 40 ASP N N 120.261 0.15 1 385 41 VAL H H 8.071 0.05 1 386 41 VAL HA H 3.993 0.05 1 387 41 VAL HB H 2.168 0.05 1 388 41 VAL HG2 H 0.974 0.05 1 389 41 VAL C C 176.869 0.15 1 390 41 VAL CA C 64.502 0.15 1 391 41 VAL CB C 32.773 0.15 1 392 41 VAL CG2 C 21.932 0.15 1 393 41 VAL N N 120.111 0.15 1 394 42 LYS H H 8.213 0.05 1 395 42 LYS HA H 4.299 0.05 1 396 42 LYS HB2 H 1.876 0.05 1 397 42 LYS HG2 H 1.476 0.05 1 398 42 LYS C C 177.041 0.15 1 399 42 LYS CA C 57.639 0.15 1 400 42 LYS CB C 33.227 0.15 1 401 42 LYS CG C 25.488 0.15 1 402 42 LYS CD C 29.664 0.15 1 403 42 LYS CE C 42.798 0.15 1 404 42 LYS N N 121.557 0.15 1 405 43 SER H H 8.126 0.05 1 406 43 SER HA H 4.452 0.05 1 407 43 SER HB2 H 3.941 0.05 1 408 43 SER C C 175.085 0.15 1 409 43 SER CA C 59.403 0.15 1 410 43 SER CB C 64.208 0.15 1 411 43 SER N N 115.295 0.15 1 412 44 SER H H 8.251 0.05 1 413 44 SER HA H 4.479 0.05 1 414 44 SER HB2 H 3.948 0.05 1 415 44 SER C C 175.331 0.15 1 416 44 SER CA C 59.701 0.15 1 417 44 SER CB C 64.453 0.15 1 418 44 SER N N 117.357 0.15 1 419 45 GLY H H 8.401 0.05 1 420 45 GLY HA2 H 4.030 0.05 1 421 45 GLY C C 174.472 0.15 1 422 45 GLY CA C 46.258 0.15 1 423 45 GLY N N 110.523 0.15 1 424 46 SER H H 8.177 0.05 1 425 46 SER HA H 4.536 0.05 1 426 46 SER HB2 H 3.944 0.05 1 427 46 SER C C 175.206 0.15 1 428 46 SER CA C 59.244 0.15 1 429 46 SER CB C 64.484 0.15 1 430 46 SER N N 115.297 0.15 1 431 47 THR H H 8.198 0.05 1 432 47 THR HA H 4.432 0.05 1 433 47 THR HB H 4.346 0.05 1 434 47 THR C C 174.939 0.15 1 435 47 THR CA C 62.746 0.15 1 436 47 THR CB C 70.246 0.15 1 437 47 THR CG2 C 22.221 0.15 1 438 47 THR N N 114.635 0.15 1 439 48 SER H H 8.228 0.05 1 440 48 SER HA H 4.473 0.05 1 441 48 SER HB2 H 3.932 0.05 1 442 48 SER C C 175.241 0.15 1 443 48 SER CA C 59.480 0.15 1 444 48 SER CB C 64.429 0.15 1 445 48 SER N N 117.146 0.15 1 446 49 GLY H H 8.342 0.05 1 447 49 GLY HA2 H 4.048 0.05 1 448 49 GLY C C 174.776 0.15 1 449 49 GLY CA C 46.233 0.15 1 450 49 GLY N N 110.627 0.15 1 451 50 LYS H H 8.124 0.05 1 452 50 LYS HA H 4.302 0.05 1 453 50 LYS HB2 H 1.834 0.05 1 454 50 LYS C C 176.932 0.15 1 455 50 LYS CA C 57.333 0.15 1 456 50 LYS CB C 33.497 0.15 1 457 50 LYS CG C 25.421 0.15 1 458 50 LYS CD C 29.542 0.15 1 459 50 LYS CE C 42.888 0.15 1 460 50 LYS N N 120.037 0.15 1 461 51 LYS H H 8.089 0.05 1 462 51 LYS HA H 4.325 0.05 1 463 51 LYS HB2 H 1.882 0.05 1 464 51 LYS C C 177.169 0.15 1 465 51 LYS CA C 57.251 0.15 1 466 51 LYS CB C 33.293 0.15 1 467 51 LYS CG C 25.433 0.15 1 468 51 LYS CD C 29.546 0.15 1 469 51 LYS CE C 42.837 0.15 1 470 51 LYS N N 120.805 0.15 1 471 52 GLY H H 8.304 0.05 1 472 52 GLY HA2 H 4.005 0.05 1 473 52 GLY C C 174.545 0.15 1 474 52 GLY CA C 46.250 0.15 1 475 52 GLY N N 109.109 0.15 1 476 53 GLY H H 8.201 0.05 1 477 53 GLY HA2 H 4.051 0.05 1 478 53 GLY C C 174.771 0.15 1 479 53 GLY CA C 46.204 0.15 1 480 53 GLY N N 108.474 0.15 1 481 54 THR H H 8.115 0.05 1 482 54 THR HA H 4.442 0.05 1 483 54 THR HG2 H 1.267 0.05 1 484 54 THR C C 175.190 0.15 1 485 54 THR CA C 62.904 0.15 1 486 54 THR CB C 70.261 0.15 1 487 54 THR N N 113.386 0.15 1 488 55 THR H H 8.158 0.05 1 489 55 THR HA H 4.452 0.05 1 490 55 THR HG2 H 1.260 0.05 1 491 55 THR C C 175.050 0.15 1 492 55 THR CA C 62.740 0.15 1 493 55 THR CB C 70.171 0.15 1 494 55 THR CG2 C 22.318 0.15 1 495 55 THR N N 114.825 0.15 1 496 56 SER H H 8.233 0.05 1 497 56 SER HA H 4.484 0.05 1 498 56 SER HB2 H 3.949 0.05 1 499 56 SER C C 175.314 0.15 1 500 56 SER CA C 59.419 0.15 1 501 56 SER CB C 64.576 0.15 1 502 56 SER N N 117.144 0.15 1 503 57 GLY H H 8.340 0.05 1 504 57 GLY HA2 H 4.043 0.05 1 505 57 GLY C C 176.801 0.15 1 506 57 GLY CA C 45.927 0.15 1 507 57 GLY N N 110.613 0.15 1 508 58 LYS H H 8.125 0.05 1 509 58 LYS HA H 4.313 0.05 1 510 58 LYS HB2 H 1.880 0.05 1 511 58 LYS HG2 H 1.479 0.05 1 512 58 LYS HD2 H 1.713 0.05 1 513 58 LYS HE2 H 3.024 0.05 1 514 58 LYS C C 176.220 0.15 1 515 58 LYS CA C 57.524 0.15 1 516 58 LYS CB C 33.485 0.15 1 517 58 LYS CG C 25.401 0.15 1 518 58 LYS CD C 29.618 0.15 1 519 58 LYS CE C 42.894 0.15 1 520 58 LYS N N 120.526 0.15 1 521 59 LYS H H 8.227 0.05 1 522 59 LYS HA H 4.202 0.05 1 523 59 LYS HB2 H 1.875 0.05 1 524 59 LYS HG2 H 1.487 0.05 1 525 59 LYS HD2 H 1.716 0.05 1 526 59 LYS HE2 H 3.027 0.05 1 527 59 LYS C C 177.075 0.15 1 528 59 LYS CA C 58.240 0.15 1 529 59 LYS CB C 33.354 0.15 1 530 59 LYS CG C 25.411 0.15 1 531 59 LYS CD C 29.666 0.15 1 532 59 LYS CE C 42.803 0.15 1 533 59 LYS N N 121.098 0.15 1 534 60 GLY H H 8.337 0.05 1 535 60 GLY HA2 H 4.047 0.05 1 536 60 GLY C C 174.631 0.15 1 537 60 GLY CA C 46.282 0.15 1 538 60 GLY N N 109.436 0.15 1 539 61 THR H H 7.947 0.05 1 540 61 THR HA H 4.396 0.05 1 541 61 THR HB H 4.284 0.05 1 542 61 THR HG2 H 1.234 0.05 1 543 61 THR C C 174.470 0.15 1 544 61 THR CA C 62.795 0.15 1 545 61 THR CB C 70.637 0.15 1 546 61 THR CG2 C 22.206 0.15 1 547 61 THR N N 112.095 0.15 1 548 62 VAL H H 7.788 0.05 1 549 62 VAL HA H 4.243 0.05 1 550 62 VAL HB H 2.125 0.05 1 551 62 VAL HG1 H 0.975 0.05 1 552 62 VAL CA C 62.733 0.15 1 553 62 VAL CB C 33.693 0.15 1 554 62 VAL CG1 C 21.869 0.15 1 555 62 VAL N N 120.973 0.15 1 556 63 SER H H 8.052 0.05 1 557 63 SER HA H 4.665 0.05 1 558 63 SER HB2 H 3.805 0.05 1 559 63 SER HB3 H 3.823 0.05 1 560 63 SER CA C 57.747 0.15 1 561 63 SER CB C 64.991 0.15 1 562 63 SER N N 119.427 0.15 1 563 64 ILE H H 8.191 0.05 1 564 64 ILE HA H 4.313 0.05 1 565 64 ILE HB H 1.949 0.05 1 566 64 ILE HG12 H 1.673 0.05 1 567 64 ILE HG2 H 1.015 0.05 1 568 64 ILE HD1 H 0.905 0.05 1 569 64 ILE CA C 59.873 0.15 1 570 64 ILE CB C 38.818 0.15 1 571 64 ILE CG2 C 17.939 0.15 1 572 64 ILE CD1 C 13.490 0.15 1 573 64 ILE N N 122.947 0.15 1 574 65 PRO HA H 4.466 0.05 1 575 65 PRO HB2 H 1.956 0.05 2 576 65 PRO HB3 H 2.371 0.05 2 577 65 PRO HG2 H 2.039 0.05 1 578 65 PRO HD2 H 3.623 0.05 2 579 65 PRO HD3 H 3.984 0.05 2 580 65 PRO CA C 64.303 0.15 1 581 65 PRO CB C 32.672 0.15 1 582 65 PRO CG C 28.192 0.15 1 583 65 PRO CD C 51.473 0.15 1 584 66 SER H H 8.002 0.05 1 585 66 SER HA H 4.498 0.05 1 586 66 SER HB2 H 3.895 0.05 1 587 66 SER CA C 58.702 0.15 1 588 66 SER CB C 64.819 0.15 1 589 66 SER N N 112.889 0.15 1 590 67 LYS H H 8.137 0.05 1 591 67 LYS HA H 4.347 0.05 1 592 67 LYS HB2 H 1.847 0.05 1 593 67 LYS C C 176.555 0.15 1 594 67 LYS CA C 57.061 0.15 1 595 67 LYS CB C 33.669 0.15 1 596 67 LYS CG C 25.405 0.15 1 597 67 LYS CD C 29.528 0.15 1 598 67 LYS CE C 42.824 0.15 1 599 67 LYS N N 122.114 0.15 1 600 68 LYS H H 8.118 0.05 1 601 68 LYS HA H 4.322 0.05 1 602 68 LYS HB2 H 1.858 0.05 1 603 68 LYS C C 176.446 0.15 1 604 68 LYS CA C 57.043 0.15 1 605 68 LYS CB C 33.531 0.15 1 606 68 LYS CG C 25.272 0.15 1 607 68 LYS CD C 29.598 0.15 1 608 68 LYS CE C 42.930 0.15 1 609 68 LYS N N 121.435 0.15 1 610 69 LYS H H 8.394 0.05 1 611 69 LYS HA H 4.351 0.05 1 612 69 LYS HB2 H 1.821 0.05 1 613 69 LYS HG2 H 1.457 0.05 1 614 69 LYS HD2 H 1.741 0.05 1 615 69 LYS C C 175.623 0.15 1 616 69 LYS CA C 56.762 0.15 1 617 69 LYS CB C 33.782 0.15 1 618 69 LYS CG C 25.336 0.15 1 619 69 LYS CD C 29.580 0.15 1 620 69 LYS CE C 42.898 0.15 1 621 69 LYS N N 121.052 0.15 1 622 70 ASN H H 8.014 0.05 1 623 70 ASN HA H 4.515 0.05 1 624 70 ASN HB2 H 2.829 0.05 2 625 70 ASN HB3 H 2.737 0.05 2 626 70 ASN HD21 H 7.590 0.05 1 627 70 ASN CA C 55.331 0.15 1 628 70 ASN CB C 41.478 0.15 1 629 70 ASN N N 125.005 0.15 1 630 70 ASN ND2 N 113.101 0.15 1 631 71 GLY H H 8.255 0.05 1 632 71 GLY HA2 H 3.986 0.05 1 633 71 GLY C C 174.458 0.15 1 634 71 GLY CA C 46.110 0.15 1 635 71 GLY N N 114.247 0.15 1 636 72 ASN H H 8.462 0.05 1 637 72 ASN HA H 4.796 0.05 1 638 72 ASN HB2 H 2.845 0.05 1 639 72 ASN HD21 H 6.922 0.05 2 640 72 ASN HD22 H 7.589 0.05 2 641 72 ASN C C 175.757 0.15 1 642 72 ASN CA C 53.882 0.15 1 643 72 ASN CB C 39.885 0.15 1 644 72 ASN N N 118.314 0.15 1 645 72 ASN ND2 N 112.997 0.15 1 646 73 GLY H H 8.469 0.05 1 647 73 GLY HA2 H 3.968 0.05 1 648 73 GLY C C 174.791 0.15 1 649 73 GLY CA C 46.247 0.15 1 650 73 GLY N N 109.019 0.15 1 651 74 GLY H H 7.946 0.05 1 652 74 GLY HA2 H 4.112 0.05 2 653 74 GLY HA3 H 4.177 0.05 2 654 74 GLY C C 175.399 0.15 1 655 74 GLY CA C 45.825 0.15 1 656 74 GLY N N 108.672 0.15 1 657 75 VAL H H 8.168 0.05 1 658 75 VAL HA H 3.881 0.05 1 659 75 VAL HB H 1.899 0.05 1 660 75 VAL HG1 H 0.607 0.05 2 661 75 VAL HG2 H 0.795 0.05 2 662 75 VAL C C 176.466 0.15 1 663 75 VAL CA C 64.845 0.15 1 664 75 VAL CB C 32.811 0.15 1 665 75 VAL CG1 C 21.524 0.15 2 666 75 VAL CG2 C 21.615 0.15 2 667 75 VAL N N 119.832 0.15 1 668 76 PHE H H 8.138 0.05 1 669 76 PHE HA H 4.664 0.05 1 670 76 PHE HB2 H 3.141 0.05 1 671 76 PHE HB3 H 3.390 0.05 1 672 76 PHE HD1 H 7.321 0.05 4 673 76 PHE HD2 H 7.321 0.05 4 674 76 PHE HE1 H 7.236 0.05 4 675 76 PHE HE2 H 7.236 0.05 4 676 76 PHE HZ H 7.122 0.05 4 677 76 PHE C C 176.775 0.15 1 678 76 PHE CA C 58.810 0.15 1 679 76 PHE CB C 39.177 0.15 1 680 76 PHE N N 118.007 0.15 1 681 77 GLY H H 8.080 0.05 1 682 77 GLY HA2 H 3.948 0.05 1 683 77 GLY C C 175.581 0.15 1 684 77 GLY CA C 47.292 0.15 1 685 77 GLY N N 107.115 0.15 1 686 78 GLY H H 8.136 0.05 1 687 78 GLY HA2 H 4.011 0.05 1 688 78 GLY C C 175.337 0.15 1 689 78 GLY CA C 46.315 0.15 1 690 78 GLY N N 108.462 0.15 1 691 79 LEU H H 7.641 0.05 1 692 79 LEU HA H 4.022 0.05 1 693 79 LEU HB2 H 1.174 0.05 2 694 79 LEU HB3 H 1.562 0.05 2 695 79 LEU HD1 H 0.717 0.05 2 696 79 LEU HD2 H 0.837 0.05 2 697 79 LEU C C 177.256 0.15 1 698 79 LEU CA C 57.813 0.15 1 699 79 LEU CB C 43.316 0.15 1 700 79 LEU CG C 27.403 0.15 1 701 79 LEU CD1 C 24.982 0.15 2 702 79 LEU CD2 C 25.345 0.15 2 703 79 LEU N N 121.664 0.15 1 704 80 PHE H H 7.944 0.05 1 705 80 PHE HA H 4.633 0.05 1 706 80 PHE HB2 H 2.942 0.05 2 707 80 PHE HB3 H 3.332 0.05 2 708 80 PHE HD1 H 7.282 0.05 4 709 80 PHE HD2 H 7.282 0.05 4 710 80 PHE HE1 H 7.142 0.05 4 711 80 PHE HE2 H 7.142 0.05 4 712 80 PHE C C 175.433 0.15 1 713 80 PHE CA C 58.208 0.15 1 714 80 PHE CB C 39.615 0.15 1 715 80 PHE N N 114.796 0.15 1 716 81 ALA H H 7.611 0.05 1 717 81 ALA HA H 4.364 0.05 1 718 81 ALA HB H 1.418 0.05 1 719 81 ALA C C 177.568 0.15 1 720 81 ALA CA C 52.989 0.15 1 721 81 ALA CB C 19.902 0.15 1 722 81 ALA N N 122.618 0.15 1 723 82 LYS H H 8.155 0.05 1 724 82 LYS HA H 4.313 0.05 1 725 82 LYS HB2 H 1.876 0.05 1 726 82 LYS C C 176.941 0.15 1 727 82 LYS CA C 57.023 0.15 1 728 82 LYS CB C 33.299 0.15 1 729 82 LYS CG C 25.422 0.15 1 730 82 LYS CD C 29.576 0.15 1 731 82 LYS N N 120.345 0.15 1 732 83 LYS H H 8.256 0.05 1 733 83 LYS HA H 4.378 0.05 1 734 83 LYS HB2 H 1.836 0.05 2 735 83 LYS HB3 H 1.901 0.05 2 736 83 LYS CA C 56.618 0.15 1 737 83 LYS CB C 33.767 0.15 1 738 83 LYS CG C 25.157 0.15 1 739 83 LYS CD C 29.536 0.15 1 740 83 LYS CE C 42.971 0.15 1 741 83 LYS N N 122.901 0.15 1 742 84 ASP H H 7.972 0.05 1 743 84 ASP CA C 56.561 0.15 1 744 84 ASP CB C 42.958 0.15 1 745 84 ASP N N 126.947 0.15 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 121,122 150,152 271,272,273,274 672,673,674,675,676 708,709,710,711 stop_ save_