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 3gm1_1_C DATA FIRST_RESID 264 DATA SEQUENCE RELDELMASL S 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 264 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 264 R C 0.000 176.300 176.300 -0.000 0.000 0.893 264 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 264 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 265 E N 1.511 121.711 120.200 -0.000 0.000 2.208 265 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 265 E C 1.595 178.195 176.600 -0.000 0.000 0.988 265 E CA 1.235 57.635 56.400 -0.000 0.000 0.828 265 E CB 0.075 29.775 29.700 -0.000 0.000 0.763 265 E HN 0.380 8.740 8.360 -0.000 0.000 0.478 266 L N 0.911 122.134 121.223 -0.000 0.000 2.046 266 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 266 L C 1.405 178.275 176.870 -0.000 0.000 1.077 266 L CA 2.056 56.896 54.840 -0.000 0.000 0.747 266 L CB -0.554 41.505 42.059 -0.000 0.000 0.896 266 L HN 0.086 8.316 8.230 -0.000 0.000 0.432 267 D N -0.171 120.229 120.400 -0.000 0.000 2.149 267 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 267 D C 2.016 178.316 176.300 -0.000 0.000 0.990 267 D CA 1.578 55.578 54.000 -0.000 0.000 0.839 267 D CB 0.018 40.818 40.800 -0.000 0.000 0.948 267 D HN 0.580 8.950 8.370 -0.000 0.000 0.460 268 E N 0.417 120.617 120.200 -0.000 0.000 2.047 268 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 268 E C 2.461 179.061 176.600 -0.000 0.000 0.987 268 E CA 0.402 56.802 56.400 -0.000 0.000 0.799 268 E CB -0.146 29.554 29.700 -0.000 0.000 0.752 268 E HN 0.252 8.612 8.360 -0.000 0.000 0.449 269 L N 0.412 121.635 121.223 -0.000 0.000 2.081 269 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 269 L C 2.562 179.432 176.870 -0.000 0.000 1.080 269 L CA 0.761 55.601 54.840 -0.000 0.000 0.754 269 L CB -0.467 41.592 42.059 -0.000 0.000 0.893 269 L HN 0.268 8.498 8.230 -0.000 0.000 0.433 270 M N -0.434 119.166 119.600 -0.000 0.000 2.117 270 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 270 M C 2.546 178.846 176.300 -0.000 0.000 1.065 270 M CA 2.001 57.300 55.300 -0.000 0.000 1.114 270 M CB -1.359 31.241 32.600 -0.000 0.000 1.361 270 M HN 0.282 8.572 8.290 -0.000 0.000 0.408 271 A N -0.866 121.954 122.820 -0.000 0.000 1.873 271 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 271 A C 2.396 179.980 177.584 -0.000 0.000 1.186 271 A CA 1.989 54.026 52.037 -0.000 0.000 0.616 271 A CB -1.140 17.860 19.000 -0.000 0.000 0.823 271 A HN 0.468 8.618 8.150 -0.000 0.000 0.442 272 S N -0.680 115.020 115.700 -0.000 0.000 2.461 272 S HA -0.180 4.290 4.470 -0.000 0.000 0.249 272 S C 1.779 176.379 174.600 -0.000 0.000 1.012 272 S CA 1.489 59.689 58.200 -0.000 0.000 0.982 272 S CB -0.618 62.582 63.200 -0.000 0.000 0.764 272 S HN 0.484 8.794 8.310 -0.000 0.000 0.506 273 L N 0.788 122.011 121.223 -0.000 0.000 2.027 273 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 273 L C 1.658 178.528 176.870 -0.000 0.000 1.074 273 L CA 1.117 55.957 54.840 -0.000 0.000 0.745 273 L CB -0.369 41.690 42.059 -0.000 0.000 0.898 273 L HN 0.431 8.661 8.230 -0.000 0.000 0.433 274 S N 0.000 115.700 115.700 -0.000 0.000 0.000 274 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 274 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 274 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 274 S HN 0.000 8.310 8.310 -0.000 0.000 0.000