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 2i1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRRFAWWWAF 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 3.887 4.120 -0.389 0.000 0.244 1 V C 0.000 176.009 176.094 -0.142 0.000 1.182 1 V CA 0.000 62.161 62.300 -0.232 0.000 1.235 1 V CB 0.000 31.727 31.823 -0.160 0.000 1.184 2 R N 2.258 122.653 120.500 -0.176 0.000 2.070 2 R HA -0.130 4.214 4.340 0.006 0.000 0.232 2 R C 1.088 177.409 176.300 0.036 0.000 1.138 2 R CA 2.479 58.552 56.100 -0.045 0.000 0.936 2 R CB -0.967 29.308 30.300 -0.043 0.000 0.839 2 R HN 0.417 8.530 8.270 -0.261 0.000 0.429 3 R N -1.731 118.746 120.500 -0.038 0.000 2.090 3 R HA 0.028 4.648 4.340 0.468 0.000 0.219 3 R C 1.751 177.791 176.300 -0.433 0.000 1.100 3 R CA 1.926 58.072 56.100 0.077 0.000 0.991 3 R CB -0.691 29.828 30.300 0.364 0.000 0.893 3 R HN 0.007 8.151 8.270 -0.210 0.000 0.443 4 F N 0.244 120.039 119.950 -0.259 0.000 2.236 4 F HA -0.236 3.554 4.527 -1.229 0.000 0.302 4 F C 1.925 177.492 175.800 -0.388 0.000 1.073 4 F CA 0.502 58.151 58.000 -0.586 0.000 1.336 4 F CB -1.867 36.813 39.000 -0.534 0.000 1.040 4 F HN -0.070 8.023 8.300 -0.345 0.000 0.507 5 A N -0.546 122.287 122.820 0.022 0.000 1.908 5 A HA -0.230 4.267 4.320 0.295 0.000 0.218 5 A C 1.137 178.810 177.584 0.149 0.000 1.181 5 A CA 2.386 54.514 52.037 0.151 0.000 0.627 5 A CB -0.985 18.108 19.000 0.156 0.000 0.818 5 A HN -0.496 7.592 8.150 -0.029 0.045 0.445 6 W N -4.996 116.521 121.300 0.361 0.000 3.438 6 W HA 0.041 4.836 4.660 0.225 0.000 0.322 6 W C -0.690 176.123 176.519 0.490 0.000 1.261 6 W CA -0.572 56.973 57.345 0.334 0.000 1.788 6 W CB -0.063 29.564 29.460 0.278 0.000 1.065 6 W HN -0.068 7.800 8.180 -0.349 0.103 0.715 7 W N -4.173 117.191 121.300 0.106 0.000 3.418 7 W HA 0.185 5.188 4.660 0.572 0.000 0.152 7 W C -0.237 176.357 176.519 0.125 0.000 0.796 7 W CA 0.321 57.853 57.345 0.312 0.000 1.358 7 W CB -0.247 29.418 29.460 0.341 0.000 0.546 7 W HN -0.039 7.900 8.180 -0.081 0.192 0.897 8 W N 3.260 123.587 121.300 -1.621 0.000 2.341 8 W HA -0.493 3.011 4.660 -1.927 0.000 0.283 8 W C -0.135 176.000 176.519 -0.640 0.000 1.215 8 W CA 3.086 59.514 57.345 -1.528 0.000 1.211 8 W CB -0.503 28.120 29.460 -1.394 0.000 1.131 8 W HN 0.413 7.374 8.180 -1.835 0.117 0.552 9 A N -0.669 121.478 122.820 -1.121 0.000 1.930 9 A HA -0.339 3.059 4.320 -1.536 0.000 0.215 9 A C 0.402 177.724 177.584 -0.436 0.000 1.176 9 A CA 2.439 53.886 52.037 -0.983 0.000 0.632 9 A CB -1.555 17.119 19.000 -0.543 0.000 0.819 9 A HN -0.793 6.921 8.150 -0.674 0.031 0.445 10 F N -2.221 117.574 119.950 -0.257 0.000 2.120 10 F HA -0.321 4.178 4.527 -0.048 0.000 0.300 10 F C 1.629 177.381 175.800 -0.079 0.000 1.095 10 F CA 1.228 59.196 58.000 -0.054 0.000 1.249 10 F CB -0.059 39.042 39.000 0.168 0.000 0.995 10 F HN -0.339 7.845 8.300 0.031 0.135 0.480 11 L N -4.249 116.554 121.223 -0.700 0.000 2.131 11 L HA -0.077 3.721 4.340 -0.903 0.000 0.206 11 L C 1.679 178.288 176.870 -0.435 0.000 1.087 11 L CA 2.354 56.769 54.840 -0.707 0.000 0.767 11 L CB -0.692 41.047 42.059 -0.532 0.000 0.917 11 L HN 0.069 7.974 8.230 -0.530 0.008 0.441 12 R N -0.947 119.256 120.500 -0.494 0.000 2.849 12 R HA -0.036 4.117 4.340 -0.312 0.000 0.238 12 R C -0.525 175.591 176.300 -0.307 0.000 1.403 12 R CA -0.277 55.567 56.100 -0.426 0.000 1.303 12 R CB -1.414 28.485 30.300 -0.669 0.000 1.191 12 R HN -0.494 7.320 8.270 -0.639 0.073 0.533 13 R N 0.000 120.363 120.500 -0.228 0.000 0.000 13 R HA 0.000 4.260 4.340 -0.134 0.000 0.000 13 R CA 0.000 56.022 56.100 -0.131 0.000 0.000 13 R CB 0.000 30.267 30.300 -0.054 0.000 0.000 13 R HN 0.000 7.977 8.270 -0.251 0.142 0.000