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 2i1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRRYPWWWPY LRR 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 V HA 0.000 4.213 4.120 0.155 0.000 0.244 1 V C 0.000 176.134 176.094 0.067 0.000 1.182 1 V CA 0.000 62.368 62.300 0.114 0.000 1.235 1 V CB 0.000 31.864 31.823 0.068 0.000 1.184 2 R N 1.658 122.210 120.500 0.086 0.000 2.066 2 R HA -0.195 4.106 4.340 -0.064 0.000 0.232 2 R C 0.133 176.291 176.300 -0.237 0.000 1.131 2 R CA 1.999 58.033 56.100 -0.109 0.000 0.955 2 R CB 0.283 30.449 30.300 -0.224 0.000 0.851 2 R HN 0.116 8.554 8.270 0.279 0.000 0.432 3 R N -6.950 113.340 120.500 -0.351 0.000 2.303 3 R HA -0.075 4.161 4.340 -0.173 0.000 0.058 3 R C -1.401 174.748 176.300 -0.252 0.000 0.827 3 R CA 0.013 55.929 56.100 -0.306 0.000 2.966 3 R CB 0.713 30.785 30.300 -0.380 0.000 1.253 3 R HN -0.055 8.003 8.270 -0.352 0.000 0.527 4 Y N -0.840 119.279 120.300 -0.302 0.000 2.190 4 Y HA 0.023 4.302 4.550 -0.452 0.000 0.405 4 Y C -1.804 173.879 175.900 -0.362 0.000 1.262 4 Y CA -2.764 55.048 58.100 -0.481 0.000 1.867 4 Y CB -2.793 35.044 38.460 -1.039 0.000 1.579 4 Y HN -0.528 7.063 8.280 -1.148 0.000 0.726 5 P HA -0.100 4.057 4.420 -0.438 0.000 0.270 5 P C -0.454 176.635 177.300 -0.351 0.000 1.216 5 P CA -0.028 62.672 63.100 -0.666 0.000 0.788 5 P CB 0.673 31.101 31.700 -2.120 0.000 0.883 6 W N -2.999 118.091 121.300 -0.350 0.000 2.436 6 W HA -0.095 4.579 4.660 0.023 0.000 0.284 6 W C -0.263 176.382 176.519 0.209 0.000 1.225 6 W CA 2.017 59.350 57.345 -0.020 0.000 1.271 6 W CB -0.927 28.569 29.460 0.060 0.000 1.114 6 W HN -0.022 8.120 8.180 -0.062 0.000 0.559 7 W N -4.157 116.760 121.300 -0.639 0.000 2.770 7 W HA 0.021 4.495 4.660 -0.311 0.000 0.256 7 W C 0.674 177.175 176.519 -0.030 0.000 1.291 7 W CA -0.188 56.819 57.345 -0.564 0.000 1.396 7 W CB -1.249 27.564 29.460 -1.078 0.000 1.114 7 W HN -0.367 6.670 8.180 -1.876 0.017 0.637 8 W N 2.291 123.453 121.300 -0.229 0.000 2.358 8 W HA -0.148 4.653 4.660 0.236 0.000 0.303 8 W C -1.480 174.931 176.519 -0.180 0.000 1.208 8 W CA 3.512 60.751 57.345 -0.177 0.000 1.274 8 W CB -1.991 27.117 29.460 -0.587 0.000 1.138 8 W HN -0.013 7.691 8.180 -0.495 0.178 0.515 9 P HA -0.344 4.137 4.420 0.019 -0.049 0.217 9 P C 1.280 178.491 177.300 -0.147 0.000 1.158 9 P CA 3.017 66.088 63.100 -0.049 0.000 0.887 9 P CB -0.634 30.985 31.700 -0.135 0.000 0.792 10 Y N -6.192 114.063 120.300 -0.075 0.000 2.207 10 Y HA -0.293 4.223 4.550 -0.057 0.000 0.287 10 Y C 1.640 177.431 175.900 -0.182 0.000 1.156 10 Y CA 2.049 60.093 58.100 -0.093 0.000 1.182 10 Y CB -0.770 37.645 38.460 -0.075 0.000 0.979 10 Y HN -0.631 7.738 8.280 0.154 0.004 0.521 11 L N -3.737 117.404 121.223 -0.137 0.000 2.046 11 L HA -0.341 3.836 4.340 -0.271 0.000 0.208 11 L C 1.351 177.992 176.870 -0.382 0.000 1.077 11 L CA 2.153 56.759 54.840 -0.389 0.000 0.747 11 L CB -0.039 41.520 42.059 -0.833 0.000 0.896 11 L HN -0.179 7.868 8.230 -0.081 0.135 0.432 12 R N -4.253 116.028 120.500 -0.365 0.000 3.246 12 R HA -0.008 4.254 4.340 -0.130 0.000 0.144 12 R C -0.158 176.115 176.300 -0.046 0.000 0.772 12 R CA -0.256 55.742 56.100 -0.171 0.000 1.364 12 R CB 1.986 32.220 30.300 -0.111 0.000 1.665 12 R HN -0.451 7.480 8.270 -0.410 0.094 0.520 13 R N 0.000 120.490 120.500 -0.017 0.000 0.000 13 R HA 0.000 4.410 4.340 0.117 0.000 0.000 13 R CA 0.000 56.147 56.100 0.078 0.000 0.000 13 R CB 0.000 30.439 30.300 0.232 0.000 0.000 13 R HN 0.000 8.213 8.270 -0.096 0.000 0.000