REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2osl_1_Q DATA FIRST_RESID 165 DATA SEQUENCE YNcEPANPSE KNSPSTQYcY SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 165 Y HA 0.000 nan 4.550 nan 0.000 0.201 165 Y C 0.000 175.868 175.900 -0.053 0.000 1.272 165 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 165 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 166 N N 4.733 123.116 118.700 -0.527 0.000 2.405 166 N HA 0.124 4.864 4.740 -0.000 0.000 0.260 166 N C 0.305 175.510 175.510 -0.508 0.000 1.152 166 N CA 0.204 53.015 53.050 -0.399 0.000 0.948 166 N CB 0.860 39.168 38.487 -0.299 0.000 1.111 166 N HN 0.800 nan 8.380 nan 0.000 0.485 167 c N 1.374 119.771 118.600 -0.338 0.000 2.468 167 c HA 0.104 4.674 4.570 -0.000 0.000 0.277 167 c C 1.119 175.005 174.090 -0.340 0.000 1.400 167 c CA -0.210 55.857 56.329 -0.436 0.000 1.770 167 c CB -0.660 41.315 42.510 -0.891 0.000 1.905 167 c HN 0.586 nan 8.230 nan 0.000 0.519 168 E N 2.718 122.822 120.200 -0.160 0.000 2.383 168 E HA 0.075 4.425 4.350 -0.000 0.000 0.257 168 E C -1.984 174.588 176.600 -0.047 0.000 1.079 168 E CA -0.642 55.755 56.400 -0.006 0.000 0.934 168 E CB 0.554 30.274 29.700 0.033 0.000 0.978 168 E HN 0.445 nan 8.360 nan 0.000 0.462 169 P HA 0.110 nan 4.420 nan 0.000 0.278 169 P C -0.077 177.220 177.300 -0.004 0.000 1.238 169 P CA -0.148 62.942 63.100 -0.015 0.000 0.794 169 P CB 1.541 33.249 31.700 0.013 0.000 0.955 170 A N 3.440 126.253 122.820 -0.013 0.000 1.969 170 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 170 A C 0.993 178.579 177.584 0.003 0.000 1.169 170 A CA 0.864 52.897 52.037 -0.008 0.000 0.635 170 A CB -0.602 18.391 19.000 -0.013 0.000 0.810 170 A HN 0.618 nan 8.150 nan 0.000 0.445 171 N N 0.369 119.073 118.700 0.007 0.000 2.485 171 N HA 0.231 4.971 4.740 -0.000 0.000 0.243 171 N C -2.287 173.235 175.510 0.019 0.000 0.987 171 N CA -1.324 51.733 53.050 0.011 0.000 0.940 171 N CB 1.236 39.730 38.487 0.011 0.000 1.122 171 N HN 0.003 nan 8.380 nan 0.000 0.509 172 P HA -0.241 nan 4.420 nan 0.000 0.219 172 P C 1.411 178.728 177.300 0.029 0.000 1.153 172 P CA 1.492 64.607 63.100 0.025 0.000 0.865 172 P CB 0.167 31.877 31.700 0.018 0.000 0.788 173 S N -1.698 114.016 115.700 0.024 0.000 2.584 173 S HA -0.105 4.365 4.470 -0.000 0.000 0.240 173 S C 1.405 176.024 174.600 0.032 0.000 0.975 173 S CA 0.808 59.023 58.200 0.025 0.000 0.949 173 S CB -0.755 62.457 63.200 0.019 0.000 0.761 173 S HN 0.144 nan 8.310 nan 0.000 0.536 174 E N 1.316 121.540 120.200 0.040 0.000 2.460 174 E HA 0.186 4.536 4.350 -0.000 0.000 0.200 174 E C 1.536 178.182 176.600 0.076 0.000 1.011 174 E CA 0.062 56.492 56.400 0.051 0.000 0.912 174 E CB -0.188 29.538 29.700 0.044 0.000 0.953 174 E HN 0.585 nan 8.360 nan 0.000 0.494 175 K N 1.205 121.653 120.400 0.081 0.000 2.107 175 K HA -0.143 4.177 4.320 -0.000 0.000 0.211 175 K C 1.028 177.697 176.600 0.116 0.000 1.049 175 K CA 1.300 57.656 56.287 0.114 0.000 0.927 175 K CB -0.034 32.509 32.500 0.072 0.000 0.714 175 K HN 0.057 nan 8.250 nan 0.000 0.452 176 N N 0.741 119.486 118.700 0.077 0.000 2.235 176 N HA -0.018 4.722 4.740 -0.000 0.000 0.209 176 N C -0.080 175.473 175.510 0.071 0.000 1.122 176 N CA 0.071 53.162 53.050 0.069 0.000 0.845 176 N CB 0.624 39.136 38.487 0.042 0.000 1.004 176 N HN 0.132 nan 8.380 nan 0.000 0.499 177 S N 0.776 116.522 115.700 0.077 0.000 2.579 177 S HA 0.239 4.709 4.470 -0.000 0.000 0.275 177 S C -1.606 173.044 174.600 0.083 0.000 1.345 177 S CA -0.795 57.445 58.200 0.067 0.000 1.031 177 S CB 1.688 64.923 63.200 0.059 0.000 0.892 177 S HN -0.142 nan 8.310 nan 0.000 0.529 178 P HA -0.078 nan 4.420 nan 0.000 0.218 178 P C 1.746 179.108 177.300 0.104 0.000 1.148 178 P CA 1.237 64.382 63.100 0.076 0.000 0.822 178 P CB -0.047 31.677 31.700 0.040 0.000 0.784 179 S N -1.525 114.225 115.700 0.084 0.000 2.368 179 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 179 S C 1.848 176.533 174.600 0.143 0.000 1.029 179 S CA 2.076 60.335 58.200 0.099 0.000 0.988 179 S CB -1.276 61.962 63.200 0.063 0.000 0.838 179 S HN 0.123 nan 8.310 nan 0.000 0.462 180 T N 2.227 116.851 114.554 0.117 0.000 2.812 180 T HA -0.010 4.340 4.350 -0.000 0.000 0.264 180 T C 1.909 176.710 174.700 0.168 0.000 1.042 180 T CA 1.018 63.175 62.100 0.094 0.000 1.140 180 T CB -0.305 68.646 68.868 0.138 0.000 0.870 180 T HN 0.416 nan 8.240 nan 0.000 0.445 181 Q N 0.025 119.961 119.800 0.226 0.000 2.291 181 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 181 Q C 1.870 178.002 176.000 0.221 0.000 0.970 181 Q CA 0.979 56.934 55.803 0.253 0.000 0.876 181 Q CB -0.335 28.508 28.738 0.174 0.000 0.935 181 Q HN 0.669 nan 8.270 nan 0.000 0.455 182 Y N 0.155 120.498 120.300 0.073 0.000 2.286 182 Y HA -0.151 4.399 4.550 0.000 0.000 0.293 182 Y C 2.410 178.328 175.900 0.029 0.000 1.124 182 Y CA 0.757 58.882 58.100 0.043 0.000 1.178 182 Y CB -0.514 37.957 38.460 0.018 0.000 1.010 182 Y HN 0.189 nan 8.280 nan 0.000 0.536 183 c N -0.012 118.582 118.600 -0.011 0.000 2.429 183 c HA -0.202 4.368 4.570 -0.000 0.000 0.277 183 c C 2.540 176.532 174.090 -0.163 0.000 1.262 183 c CA 1.316 57.567 56.329 -0.130 0.000 1.733 183 c CB -1.517 40.934 42.510 -0.098 0.000 2.010 183 c HN 0.678 nan 8.230 nan 0.000 0.483 184 Y N 1.521 121.814 120.300 -0.012 0.000 2.242 184 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 184 Y C 2.900 178.765 175.900 -0.058 0.000 1.137 184 Y CA 1.713 59.801 58.100 -0.020 0.000 1.181 184 Y CB -0.266 38.194 38.460 -0.000 0.000 0.989 184 Y HN 0.504 nan 8.280 nan 0.000 0.527 185 S N -0.189 115.547 115.700 0.060 0.000 2.607 185 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 185 S C 0.571 175.094 174.600 -0.130 0.000 0.969 185 S CA 0.168 58.355 58.200 -0.022 0.000 0.927 185 S CB -1.115 62.076 63.200 -0.015 0.000 0.772 185 S HN 0.367 nan 8.310 nan 0.000 0.533 186 I N 0.000 120.441 120.570 -0.215 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.137 61.300 -0.272 0.000 1.566 186 I CB 0.000 37.926 38.000 -0.124 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494