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 1d6x_19_A DATA FIRST_RESID 1 DATA SEQUENCE VRRFPWWWPF 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 4.108 4.120 -0.020 0.000 0.244 1 V C 0.000 176.082 176.094 -0.020 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 R N 0.652 121.137 120.500 -0.026 0.000 3.255 2 R HA 0.002 4.309 4.340 -0.056 0.000 0.268 2 R C -0.232 176.051 176.300 -0.027 0.000 1.121 2 R CA -0.114 55.961 56.100 -0.042 0.000 1.133 2 R CB 0.544 30.800 30.300 -0.073 0.000 1.038 2 R HN 0.091 8.344 8.270 -0.029 0.000 0.523 3 R N -0.992 119.464 120.500 -0.074 0.000 2.517 3 R HA -0.019 4.243 4.340 -0.130 0.000 0.434 3 R C -1.868 174.240 176.300 -0.319 0.000 0.884 3 R CA -0.233 55.780 56.100 -0.145 0.000 1.090 3 R CB 0.365 30.598 30.300 -0.112 0.000 1.601 3 R HN 0.180 8.379 8.270 -0.119 0.000 0.579 4 F N -0.562 119.036 119.950 -0.587 0.000 2.292 4 F HA -0.079 3.654 4.527 -1.322 0.000 0.369 4 F C -1.580 173.878 175.800 -0.571 0.000 1.045 4 F CA -2.430 54.907 58.000 -1.105 0.000 0.937 4 F CB -0.640 37.346 39.000 -1.689 0.000 0.852 4 F HN -0.432 7.893 8.300 0.041 0.000 0.521 5 P HA -0.124 4.290 4.420 -0.010 0.000 0.199 5 P C -1.218 176.369 177.300 0.477 0.000 1.146 5 P CA 1.748 64.847 63.100 -0.002 0.000 0.905 5 P CB 0.443 32.028 31.700 -0.192 0.000 0.737 6 W N -7.612 113.843 121.300 0.258 0.000 1.901 6 W HA 0.085 5.028 4.660 0.472 0.000 0.143 6 W C -1.018 175.544 176.519 0.071 0.000 0.661 6 W CA 0.029 57.549 57.345 0.292 0.000 0.883 6 W CB -0.367 29.216 29.460 0.206 0.000 0.582 6 W HN -0.422 7.683 8.180 -0.125 0.000 0.644 7 W N -1.021 119.878 121.300 -0.668 0.000 3.256 7 W HA 0.048 4.297 4.660 -0.685 0.000 0.269 7 W C 0.389 176.668 176.519 -0.400 0.000 1.310 7 W CA -0.184 56.738 57.345 -0.705 0.000 1.673 7 W CB -1.156 27.737 29.460 -0.945 0.000 1.115 7 W HN -0.306 7.186 8.180 -1.145 0.000 0.686 8 W N 2.067 122.818 121.300 -0.914 0.000 2.402 8 W HA -0.061 4.071 4.660 -0.881 0.000 0.286 8 W C -1.278 175.006 176.519 -0.391 0.000 1.221 8 W CA 2.701 59.611 57.345 -0.725 0.000 1.257 8 W CB -2.514 26.587 29.460 -0.598 0.000 1.120 8 W HN -0.228 7.743 8.180 -0.376 -0.017 0.551 9 P HA -0.331 3.143 4.420 -1.577 0.000 0.219 9 P C -0.027 176.879 177.300 -0.657 0.000 1.151 9 P CA 2.271 64.548 63.100 -1.372 0.000 0.850 9 P CB -0.666 30.262 31.700 -1.287 0.000 0.784 10 F N -6.080 113.707 119.950 -0.271 0.000 2.187 10 F HA -0.128 4.332 4.527 -0.113 0.000 0.295 10 F C 0.447 176.213 175.800 -0.057 0.000 1.091 10 F CA 0.791 58.724 58.000 -0.112 0.000 1.308 10 F CB -0.173 38.807 39.000 -0.032 0.000 1.030 10 F HN -0.785 7.013 8.300 -0.774 0.037 0.487 11 L N -2.087 119.211 121.223 0.125 0.000 2.490 11 L HA -0.105 4.317 4.340 0.137 0.000 0.274 11 L C -0.683 176.239 176.870 0.087 0.000 1.201 11 L CA 0.526 55.433 54.840 0.111 0.000 0.869 11 L CB 0.114 42.221 42.059 0.080 0.000 1.123 11 L HN -0.440 7.736 8.230 0.058 0.090 0.484 12 R N 1.128 121.676 120.500 0.080 0.000 2.764 12 R HA 0.187 4.574 4.340 0.078 0.000 0.270 12 R C -0.820 175.512 176.300 0.054 0.000 1.014 12 R CA -1.236 54.904 56.100 0.067 0.000 0.904 12 R CB 2.007 32.338 30.300 0.053 0.000 1.236 12 R HN -0.239 8.080 8.270 0.082 0.000 0.466 13 R N 0.000 120.527 120.500 0.045 0.000 0.000 13 R HA 0.000 4.361 4.340 0.034 0.000 0.000 13 R CA 0.000 56.120 56.100 0.034 0.000 0.000 13 R CB 0.000 30.316 30.300 0.027 0.000 0.000 13 R HN 0.000 8.298 8.270 0.047 0.000 0.000