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 1hc9_1_D DATA FIRST_RESID 1 DATA SEQUENCE WRYYESSLLP YP 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 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.474 176.519 -0.075 0.000 1.175 1 W CA 0.000 57.316 57.345 -0.048 0.000 1.226 1 W CB 0.000 29.354 29.460 -0.177 0.000 1.126 2 R N 1.757 122.303 120.500 0.077 0.000 2.229 2 R HA 0.613 4.968 4.340 0.024 0.000 0.328 2 R C -1.481 174.717 176.300 -0.170 0.000 1.009 2 R CA -0.085 55.991 56.100 -0.040 0.000 0.864 2 R CB 0.433 30.714 30.300 -0.032 0.000 1.085 2 R HN 0.492 nan 8.270 nan 0.000 0.453 3 Y N 3.130 123.356 120.300 -0.123 0.000 2.549 3 Y HA 0.434 4.996 4.550 0.020 0.000 0.339 3 Y C -0.758 174.910 175.900 -0.387 0.000 1.053 3 Y CA -0.588 57.474 58.100 -0.064 0.000 1.105 3 Y CB 1.623 40.098 38.460 0.025 0.000 1.258 3 Y HN 0.453 nan 8.280 nan 0.000 0.478 4 Y N -0.454 119.946 120.300 0.167 0.000 2.602 4 Y HA 0.264 4.807 4.550 -0.012 0.000 0.342 4 Y C 1.104 177.046 175.900 0.069 0.000 1.029 4 Y CA -1.118 56.999 58.100 0.028 0.000 1.080 4 Y CB 1.524 39.895 38.460 -0.148 0.000 1.284 4 Y HN 0.619 nan 8.280 nan 0.000 0.485 5 E N 0.203 120.516 120.200 0.189 0.000 2.118 5 E HA -0.215 4.150 4.350 0.024 0.000 0.195 5 E C 1.925 178.597 176.600 0.120 0.000 0.992 5 E CA 1.987 58.457 56.400 0.117 0.000 0.804 5 E CB -0.022 29.728 29.700 0.083 0.000 0.741 5 E HN 0.718 nan 8.360 nan 0.000 0.458 6 S N -0.149 115.633 115.700 0.136 0.000 2.400 6 S HA -0.102 4.383 4.470 0.024 0.000 0.232 6 S C 1.144 175.827 174.600 0.138 0.000 1.025 6 S CA 0.807 59.075 58.200 0.112 0.000 0.993 6 S CB 0.140 63.391 63.200 0.085 0.000 0.808 6 S HN 0.092 nan 8.310 nan 0.000 0.478 7 S N -1.300 114.523 115.700 0.205 0.000 2.638 7 S HA 0.623 5.107 4.470 0.024 0.000 0.274 7 S C -0.290 174.455 174.600 0.240 0.000 1.157 7 S CA -0.886 57.439 58.200 0.207 0.000 0.826 7 S CB 1.093 64.440 63.200 0.244 0.000 1.139 7 S HN 0.273 nan 8.310 nan 0.000 0.474 8 L N 1.893 123.227 121.223 0.184 0.000 2.628 8 L HA 0.408 4.762 4.340 0.024 0.000 0.229 8 L C -0.518 176.532 176.870 0.299 0.000 1.137 8 L CA 0.153 55.099 54.840 0.178 0.000 0.909 8 L CB -0.092 42.007 42.059 0.066 0.000 1.137 8 L HN 0.391 nan 8.230 nan 0.000 0.470 9 L N 0.502 121.890 121.223 0.274 0.000 2.309 9 L HA 0.429 4.784 4.340 0.024 0.000 0.282 9 L C -2.202 174.710 176.870 0.070 0.000 1.036 9 L CA -2.044 52.879 54.840 0.139 0.000 0.806 9 L CB 0.982 43.035 42.059 -0.011 0.000 1.220 9 L HN -0.213 nan 8.230 nan 0.000 0.429 10 P HA 0.040 nan 4.420 nan 0.000 0.270 10 P C -0.699 176.509 177.300 -0.154 0.000 1.223 10 P CA 0.144 62.923 63.100 -0.536 0.000 0.785 10 P CB 0.456 31.740 31.700 -0.693 0.000 0.923 11 Y N -0.994 119.252 120.300 -0.090 0.000 2.432 11 Y HA 0.247 4.824 4.550 0.045 0.000 0.252 11 Y C -1.127 174.834 175.900 0.102 0.000 1.097 11 Y CA -0.262 57.877 58.100 0.066 0.000 1.250 11 Y CB -1.648 36.954 38.460 0.235 0.000 1.245 11 Y HN 0.400 nan 8.280 nan 0.000 0.522 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.239 63.100 0.232 0.000 0.800 12 P CB 0.000 31.860 31.700 0.266 0.000 0.726