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 2h8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcNY DHPEIc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.116 45.100 0.026 0.000 0.502 2 c N 1.057 119.688 118.600 0.051 0.000 2.432 2 c HA -0.097 4.516 4.570 0.071 0.000 0.277 2 c C 1.893 176.017 174.090 0.058 0.000 1.249 2 c CA 1.113 57.487 56.329 0.075 0.000 1.725 2 c CB -0.325 42.266 42.510 0.135 0.000 2.028 2 c HN 0.533 8.792 8.230 0.049 0.000 0.477 3 c N 0.772 119.404 118.600 0.053 0.000 2.409 3 c HA -0.187 4.410 4.570 0.046 0.000 0.284 3 c C 1.537 175.644 174.090 0.029 0.000 1.354 3 c CA 2.280 58.634 56.329 0.041 0.000 1.787 3 c CB -1.883 40.649 42.510 0.037 0.000 1.900 3 c HN 0.304 8.566 8.230 0.054 0.000 0.520 4 S N -2.206 113.509 115.700 0.025 0.000 2.402 4 S HA -0.136 4.343 4.470 0.015 0.000 0.229 4 S C -0.467 174.142 174.600 0.015 0.000 1.021 4 S CA 1.651 59.862 58.200 0.018 0.000 0.974 4 S CB 0.020 63.230 63.200 0.016 0.000 0.800 4 S HN -0.358 7.819 8.310 0.029 0.150 0.484 5 D N 1.306 121.716 120.400 0.017 0.000 2.295 5 D HA 0.266 4.910 4.640 0.008 0.000 0.248 5 D C -0.892 175.413 176.300 0.009 0.000 1.154 5 D CA -2.598 51.409 54.000 0.011 0.000 0.857 5 D CB 2.149 42.955 40.800 0.011 0.000 1.117 5 D HN -0.565 7.688 8.370 0.023 0.131 0.468 6 P HA -0.137 4.292 4.420 0.014 0.000 0.218 6 P C 1.718 179.035 177.300 0.029 0.000 1.148 6 P CA 1.996 65.101 63.100 0.008 0.000 0.822 6 P CB 0.672 32.364 31.700 -0.014 0.000 0.784 7 R N -1.526 118.984 120.500 0.016 0.000 2.062 7 R HA -0.185 4.205 4.340 0.085 0.000 0.229 7 R C 2.377 178.654 176.300 -0.038 0.000 1.128 7 R CA 3.398 59.514 56.100 0.026 0.000 0.960 7 R CB -0.494 29.810 30.300 0.007 0.000 0.855 7 R HN 0.229 8.698 8.270 0.005 -0.196 0.432 8 c N 0.202 118.758 118.600 -0.074 0.000 2.425 8 c HA -0.264 4.077 4.570 -0.380 0.000 0.277 8 c C 1.657 175.637 174.090 -0.183 0.000 1.280 8 c CA 3.348 59.566 56.329 -0.186 0.000 1.744 8 c CB -1.560 40.929 42.510 -0.035 0.000 1.989 8 c HN -0.046 8.482 8.230 -0.032 -0.316 0.491 9 N N 0.552 119.232 118.700 -0.033 0.000 2.106 9 N HA -0.301 4.459 4.740 0.034 0.000 0.188 9 N C 1.367 176.906 175.510 0.048 0.000 1.029 9 N CA 3.359 56.423 53.050 0.024 0.000 0.848 9 N CB -0.024 38.492 38.487 0.047 0.000 1.007 9 N HN 0.117 8.402 8.380 -0.008 0.090 0.423 10 Y N -0.895 119.356 120.300 -0.082 0.000 2.421 10 Y HA -0.226 4.299 4.550 -0.041 0.000 0.292 10 Y C 1.489 177.334 175.900 -0.093 0.000 1.136 10 Y CA 2.129 60.188 58.100 -0.067 0.000 1.255 10 Y CB 0.179 38.605 38.460 -0.057 0.000 0.991 10 Y HN -0.220 8.042 8.280 0.149 0.108 0.552 11 D N -1.564 118.689 120.400 -0.245 0.000 2.216 11 D HA -0.061 4.367 4.640 -0.353 0.000 0.208 11 D C 0.276 176.427 176.300 -0.248 0.000 0.960 11 D CA 1.724 55.496 54.000 -0.379 0.000 0.861 11 D CB 1.076 41.544 40.800 -0.554 0.000 0.985 11 D HN -0.460 7.657 8.370 -0.188 0.140 0.493 12 H N -0.907 118.137 119.070 -0.043 0.000 2.360 12 H HA 0.439 5.025 4.556 -0.045 -0.057 0.233 12 H C -1.571 173.745 175.328 -0.019 0.000 1.473 12 H CA -3.351 52.678 56.048 -0.031 0.000 1.352 12 H CB -0.407 29.346 29.762 -0.014 0.000 1.493 12 H HN -0.092 7.821 8.280 -0.306 0.184 0.533 13 P HA -0.055 4.394 4.420 0.047 0.000 0.229 13 P C 0.115 177.439 177.300 0.039 0.000 1.160 13 P CA 1.487 64.609 63.100 0.037 0.000 0.777 13 P CB 0.207 31.910 31.700 0.004 0.000 0.814 14 E N -1.342 118.882 120.200 0.040 0.000 2.086 14 E HA -0.223 4.138 4.350 0.019 0.000 0.190 14 E C 0.736 177.351 176.600 0.025 0.000 0.975 14 E CA 1.320 57.734 56.400 0.024 0.000 0.813 14 E CB -1.277 28.429 29.700 0.011 0.000 0.768 14 E HN 0.413 8.761 8.360 0.053 0.044 0.457 15 I N -0.965 119.628 120.570 0.039 0.000 2.286 15 I HA -0.116 4.060 4.170 0.010 0.000 0.245 15 I C 0.919 177.061 176.117 0.042 0.000 1.104 15 I CA 1.212 62.530 61.300 0.030 0.000 1.397 15 I CB 0.475 38.487 38.000 0.020 0.000 1.072 15 I HN -0.580 7.667 8.210 0.062 0.000 0.417 16 c N 0.000 118.638 118.600 0.064 0.000 2.653 16 c HA 0.000 4.597 4.570 0.044 0.000 0.325 16 c CA 0.000 56.361 56.329 0.054 0.000 1.963 16 c CB 0.000 42.550 42.510 0.066 0.000 2.134 16 c HN 0.000 8.283 8.230 0.088 0.000 0.568