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 1haj_1_B DATA FIRST_RESID 75 DATA SEQUENCE WRYYESSLEP YPD 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 75 W HA 0.000 4.635 4.660 -0.042 0.000 0.303 75 W C 0.000 176.459 176.519 -0.100 0.000 1.175 75 W CA 0.000 57.298 57.345 -0.078 0.000 1.226 75 W CB 0.000 29.376 29.460 -0.139 0.000 1.126 76 R N -3.508 117.083 120.500 0.151 0.000 3.015 76 R HA 0.463 4.870 4.340 0.113 0.000 0.258 76 R C -2.843 173.280 176.300 -0.295 0.000 1.172 76 R CA -1.300 54.827 56.100 0.045 0.000 1.003 76 R CB 2.302 32.728 30.300 0.211 0.000 1.326 76 R HN 0.371 8.709 8.270 0.112 0.000 0.449 77 Y N -4.575 115.719 120.300 -0.010 0.000 2.536 77 Y HA 0.346 4.730 4.550 -0.277 0.000 0.347 77 Y C -0.111 175.730 175.900 -0.098 0.000 1.000 77 Y CA -1.788 56.224 58.100 -0.148 0.000 1.051 77 Y CB 2.331 40.754 38.460 -0.061 0.000 1.259 77 Y HN 0.103 8.674 8.280 0.485 0.000 0.468 78 Y N -0.050 120.087 120.300 -0.271 0.000 2.488 78 Y HA 0.130 4.580 4.550 -0.167 0.000 0.325 78 Y C 0.998 176.803 175.900 -0.158 0.000 1.204 78 Y CA -2.246 55.680 58.100 -0.290 0.000 1.229 78 Y CB 0.865 38.995 38.460 -0.551 0.000 1.274 78 Y HN 0.294 8.208 8.280 -0.610 0.000 0.493 79 E N 0.218 120.455 120.200 0.062 0.000 2.204 79 E HA -0.256 4.108 4.350 0.024 0.000 0.195 79 E C 1.260 177.868 176.600 0.014 0.000 0.990 79 E CA 2.411 58.824 56.400 0.022 0.000 0.821 79 E CB -0.183 29.517 29.700 -0.001 0.000 0.750 79 E HN 0.433 8.822 8.360 0.048 0.000 0.477 80 S N -1.603 114.105 115.700 0.014 0.000 2.359 80 S HA -0.210 4.273 4.470 0.021 0.000 0.222 80 S C 0.501 175.122 174.600 0.035 0.000 1.038 80 S CA 2.066 60.280 58.200 0.024 0.000 1.051 80 S CB -0.012 63.214 63.200 0.044 0.000 0.944 80 S HN -0.122 8.168 8.310 0.018 0.031 0.433 81 S N -1.491 114.233 115.700 0.040 0.000 2.697 81 S HA 0.204 4.703 4.470 0.049 0.000 0.289 81 S C -1.528 173.122 174.600 0.083 0.000 1.149 81 S CA -0.947 57.294 58.200 0.069 0.000 0.850 81 S CB 1.946 65.216 63.200 0.116 0.000 1.151 81 S HN -0.682 7.629 8.310 0.001 0.000 0.491 82 L N -0.253 121.018 121.223 0.079 0.000 2.591 82 L HA 0.001 4.358 4.340 0.027 0.000 0.228 82 L C -0.047 176.965 176.870 0.237 0.000 1.133 82 L CA 0.022 54.904 54.840 0.070 0.000 0.880 82 L CB -0.162 41.889 42.059 -0.013 0.000 1.033 82 L HN 0.233 8.501 8.230 0.063 0.000 0.450 83 E N -0.983 119.368 120.200 0.251 0.000 2.392 83 E HA 0.150 4.592 4.350 0.154 0.000 0.259 83 E C -2.232 174.514 176.600 0.244 0.000 1.108 83 E CA -1.893 54.638 56.400 0.218 0.000 0.916 83 E CB 0.173 29.948 29.700 0.125 0.000 0.989 83 E HN -0.525 7.875 8.360 0.208 0.084 0.432 84 P HA -0.071 3.474 4.420 -1.459 0.000 0.274 84 P C -1.223 175.754 177.300 -0.539 0.000 1.231 84 P CA -0.116 62.530 63.100 -0.756 0.000 0.790 84 P CB 0.587 31.712 31.700 -0.960 0.000 0.951 85 Y N -0.496 119.321 120.300 -0.806 0.000 2.315 85 Y HA 0.266 4.527 4.550 -0.481 0.000 0.324 85 Y C -2.329 173.398 175.900 -0.288 0.000 1.062 85 Y CA -2.537 55.212 58.100 -0.585 0.000 1.159 85 Y CB 3.084 40.967 38.460 -0.963 0.000 1.145 85 Y HN 0.509 8.354 8.280 -0.725 0.000 0.442 86 P HA -0.032 4.638 4.420 0.417 0.000 0.269 86 P C -1.570 175.830 177.300 0.168 0.000 1.215 86 P CA -0.350 62.859 63.100 0.182 0.000 0.780 86 P CB 0.662 32.440 31.700 0.130 0.000 0.898 87 D N 0.000 120.507 120.400 0.178 0.000 0.000 87 D HA 0.000 4.746 4.640 0.177 0.000 0.000 87 D CA 0.000 54.087 54.000 0.144 0.000 0.000 87 D CB 0.000 40.868 40.800 0.114 0.000 0.000 87 D HN 0.000 8.487 8.370 0.196 0.000 0.000