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 1haa_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 4.671 4.660 0.018 0.000 0.303 75 W C 0.000 176.518 176.519 -0.002 0.000 1.175 75 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 75 W CB 0.000 29.417 29.460 -0.071 0.000 1.126 76 R N -3.108 117.590 120.500 0.330 0.000 3.006 76 R HA 0.452 5.023 4.340 0.386 0.000 0.261 76 R C -2.802 173.543 176.300 0.074 0.000 1.113 76 R CA -1.370 54.904 56.100 0.289 0.000 0.973 76 R CB 2.409 32.891 30.300 0.304 0.000 1.341 76 R HN 0.390 8.837 8.270 0.295 0.000 0.437 77 Y N -4.069 116.330 120.300 0.166 0.000 2.509 77 Y HA 0.394 4.880 4.550 -0.106 0.000 0.341 77 Y C 0.053 176.022 175.900 0.115 0.000 1.038 77 Y CA -1.772 56.344 58.100 0.026 0.000 1.089 77 Y CB 2.204 40.685 38.460 0.035 0.000 1.241 77 Y HN 0.130 8.797 8.280 0.645 0.000 0.468 78 Y N -0.036 120.151 120.300 -0.188 0.000 2.432 78 Y HA 0.130 4.610 4.550 -0.116 0.000 0.322 78 Y C 1.431 177.262 175.900 -0.116 0.000 1.246 78 Y CA -2.709 55.258 58.100 -0.221 0.000 1.268 78 Y CB 0.722 38.910 38.460 -0.453 0.000 1.276 78 Y HN 0.481 8.508 8.280 -0.422 0.000 0.499 79 E N 0.754 121.003 120.200 0.082 0.000 2.208 79 E HA -0.279 4.094 4.350 0.039 0.000 0.193 79 E C 0.567 177.183 176.600 0.027 0.000 0.988 79 E CA 2.124 58.545 56.400 0.037 0.000 0.828 79 E CB 0.193 29.900 29.700 0.011 0.000 0.763 79 E HN 0.469 8.863 8.360 0.056 0.000 0.478 80 S N -2.795 112.923 115.700 0.029 0.000 2.507 80 S HA -0.131 4.353 4.470 0.023 0.000 0.235 80 S C 0.154 174.770 174.600 0.027 0.000 0.988 80 S CA 0.852 59.068 58.200 0.027 0.000 0.944 80 S CB 0.253 63.477 63.200 0.040 0.000 0.762 80 S HN -0.276 8.032 8.310 0.041 0.027 0.526 81 S N -2.316 113.392 115.700 0.014 0.000 2.672 81 S HA 0.117 4.616 4.470 0.048 0.000 0.271 81 S C -2.212 172.429 174.600 0.068 0.000 1.171 81 S CA -0.737 57.488 58.200 0.041 0.000 0.817 81 S CB 1.100 64.342 63.200 0.071 0.000 1.150 81 S HN -0.747 7.398 8.310 0.004 0.168 0.478 82 L N -0.760 120.528 121.223 0.110 0.000 2.906 82 L HA 0.148 4.547 4.340 0.099 0.000 0.255 82 L C -0.502 176.569 176.870 0.336 0.000 1.166 82 L CA -0.242 54.679 54.840 0.135 0.000 0.977 82 L CB 0.723 42.810 42.059 0.047 0.000 1.313 82 L HN 0.189 8.483 8.230 0.106 0.000 0.549 83 E N 0.401 120.798 120.200 0.329 0.000 2.349 83 E HA 0.255 4.771 4.350 0.277 0.000 0.262 83 E C -2.279 174.446 176.600 0.209 0.000 1.088 83 E CA -2.542 54.035 56.400 0.295 0.000 0.899 83 E CB 0.812 30.619 29.700 0.178 0.000 1.044 83 E HN -0.503 7.950 8.360 0.249 0.057 0.420 84 P HA -0.116 3.320 4.420 -1.639 0.000 0.275 84 P C -1.183 175.885 177.300 -0.386 0.000 1.227 84 P CA 0.253 62.909 63.100 -0.741 0.000 0.781 84 P CB 0.517 31.810 31.700 -0.678 0.000 0.906 85 Y N 1.567 121.494 120.300 -0.621 0.000 2.402 85 Y HA 0.313 4.604 4.550 -0.432 0.000 0.325 85 Y C -2.182 173.605 175.900 -0.190 0.000 1.009 85 Y CA -2.736 55.077 58.100 -0.478 0.000 1.278 85 Y CB 2.539 40.454 38.460 -0.908 0.000 1.105 85 Y HN 0.731 8.670 8.280 -0.410 0.094 0.476 86 P HA 0.259 4.861 4.420 0.303 0.000 0.277 86 P C -1.836 175.543 177.300 0.130 0.000 1.271 86 P CA -0.527 62.636 63.100 0.104 0.000 0.795 86 P CB 1.008 32.705 31.700 -0.004 0.000 1.101 87 D N 0.000 120.492 120.400 0.153 0.000 0.000 87 D HA 0.000 4.712 4.640 0.120 0.000 0.000 87 D CA 0.000 54.077 54.000 0.129 0.000 0.000 87 D CB 0.000 40.890 40.800 0.150 0.000 0.000 87 D HN 0.000 8.479 8.370 0.182 0.000 0.000