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 2bap_1_C DATA FIRST_RESID 1180 DATA SEQUENCE GVMDSLLEAL QSGAAF 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 1180 G HA2 0.000 nan 3.960 nan 0.000 0.244 1180 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1180 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1180 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 1181 V N 3.030 122.938 119.914 -0.011 0.000 3.029 1181 V HA 0.259 4.379 4.120 -0.000 0.000 0.230 1181 V C 2.359 178.443 176.094 -0.017 0.000 1.254 1181 V CA 0.753 63.045 62.300 -0.014 0.000 1.276 1181 V CB 0.127 31.942 31.823 -0.013 0.000 1.080 1181 V HN 0.626 nan 8.190 nan 0.000 0.495 1182 M N 0.319 119.910 119.600 -0.015 0.000 2.632 1182 M HA -0.118 4.362 4.480 -0.000 0.000 0.256 1182 M C 1.351 177.641 176.300 -0.017 0.000 1.080 1182 M CA 1.086 56.376 55.300 -0.017 0.000 1.084 1182 M CB -0.256 32.337 32.600 -0.012 0.000 1.439 1182 M HN 0.363 nan 8.290 nan 0.000 0.509 1183 D N -0.464 119.926 120.400 -0.016 0.000 2.123 1183 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 1183 D C 1.899 178.186 176.300 -0.021 0.000 0.976 1183 D CA 1.183 55.174 54.000 -0.015 0.000 0.831 1183 D CB 0.004 40.797 40.800 -0.012 0.000 0.974 1183 D HN 0.254 nan 8.370 nan 0.000 0.469 1184 S N 0.627 116.313 115.700 -0.023 0.000 2.383 1184 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 1184 S C 2.123 176.697 174.600 -0.043 0.000 1.030 1184 S CA 0.600 58.782 58.200 -0.030 0.000 1.002 1184 S CB -0.166 63.017 63.200 -0.028 0.000 0.829 1184 S HN 0.297 nan 8.310 nan 0.000 0.467 1185 L N 0.446 121.643 121.223 -0.044 0.000 2.376 1185 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 1185 L C 2.006 178.842 176.870 -0.058 0.000 1.133 1185 L CA 0.701 55.505 54.840 -0.060 0.000 0.816 1185 L CB -0.520 41.509 42.059 -0.050 0.000 0.933 1185 L HN 0.288 nan 8.230 nan 0.000 0.449 1186 L N -0.658 120.543 121.223 -0.038 0.000 2.168 1186 L HA -0.059 4.281 4.340 -0.000 0.000 0.203 1186 L C 2.506 179.362 176.870 -0.024 0.000 1.078 1186 L CA 0.840 55.664 54.840 -0.026 0.000 0.780 1186 L CB -0.075 41.975 42.059 -0.015 0.000 0.939 1186 L HN 0.204 nan 8.230 nan 0.000 0.451 1187 E N 0.336 120.521 120.200 -0.026 0.000 2.046 1187 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 1187 E C 1.637 178.219 176.600 -0.031 0.000 0.982 1187 E CA 0.876 57.264 56.400 -0.020 0.000 0.800 1187 E CB -0.079 29.610 29.700 -0.017 0.000 0.756 1187 E HN 0.371 nan 8.360 nan 0.000 0.449 1188 A N 0.919 123.707 122.820 -0.053 0.000 2.150 1188 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 1188 A C 1.334 178.832 177.584 -0.143 0.000 1.356 1188 A CA 0.458 52.441 52.037 -0.089 0.000 1.145 1188 A CB -0.343 18.595 19.000 -0.102 0.000 0.826 1188 A HN 0.159 nan 8.150 nan 0.000 0.524 1189 L N -2.360 118.815 121.223 -0.080 0.000 2.664 1189 L HA 0.170 4.510 4.340 -0.000 0.000 0.198 1189 L C 2.103 179.004 176.870 0.051 0.000 1.057 1189 L CA 1.210 56.017 54.840 -0.055 0.000 0.871 1189 L CB -0.463 41.578 42.059 -0.029 0.000 1.364 1189 L HN 0.385 nan 8.230 nan 0.000 0.483 1190 Q N -0.393 119.429 119.800 0.038 0.000 2.046 1190 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 1190 Q C 0.378 176.416 176.000 0.063 0.000 0.975 1190 Q CA 1.532 57.368 55.803 0.054 0.000 0.836 1190 Q CB -0.151 28.606 28.738 0.031 0.000 0.896 1190 Q HN 0.368 nan 8.270 nan 0.000 0.428 1191 S N 1.202 116.926 115.700 0.039 0.000 3.700 1191 S HA 0.300 4.770 4.470 -0.000 0.000 0.192 1191 S C -0.040 174.582 174.600 0.035 0.000 1.430 1191 S CA -0.514 57.711 58.200 0.041 0.000 0.999 1191 S CB 0.570 63.781 63.200 0.019 0.000 1.411 1191 S HN 0.340 nan 8.310 nan 0.000 0.491 1192 G N 0.986 109.844 108.800 0.097 0.000 2.439 1192 G HA2 0.454 4.414 3.960 -0.000 0.000 0.298 1192 G HA3 0.454 4.414 3.960 -0.000 0.000 0.298 1192 G C 0.582 175.499 174.900 0.029 0.000 1.044 1192 G CA -0.541 44.574 45.100 0.025 0.000 1.168 1192 G HN 0.618 nan 8.290 nan 0.000 0.433 1193 A N 2.456 125.216 122.820 -0.100 0.000 2.430 1193 A HA 0.609 4.929 4.320 -0.000 0.000 0.243 1193 A C 1.674 179.160 177.584 -0.162 0.000 1.254 1193 A CA 0.561 52.566 52.037 -0.053 0.000 0.914 1193 A CB 0.458 19.443 19.000 -0.025 0.000 0.998 1193 A HN 1.079 nan 8.150 nan 0.000 0.515 1194 A N 0.142 122.709 122.820 -0.421 0.000 3.202 1194 A HA 0.667 4.987 4.320 -0.000 0.000 0.258 1194 A C -0.330 176.878 177.584 -0.627 0.000 1.572 1194 A CA -0.172 51.601 52.037 -0.440 0.000 1.241 1194 A CB -0.856 17.899 19.000 -0.408 0.000 1.127 1194 A HN 0.356 nan 8.150 nan 0.000 0.648 1195 F N 0.000 119.950 119.950 -0.000 0.000 2.286 1195 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1195 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1195 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 1195 F HN 0.000 nan 8.300 nan 0.000 0.574