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 2i1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRRFAWWWPF 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 3.987 4.120 -0.222 0.000 0.244 1 V C 0.000 175.962 176.094 -0.220 0.000 1.182 1 V CA 0.000 62.178 62.300 -0.203 0.000 1.235 1 V CB 0.000 31.691 31.823 -0.220 0.000 1.184 2 R N 5.401 125.753 120.500 -0.246 0.000 2.089 2 R HA -0.004 4.265 4.340 -0.118 0.000 0.222 2 R C -0.300 175.934 176.300 -0.110 0.000 1.151 2 R CA 1.809 57.809 56.100 -0.167 0.000 0.908 2 R CB 0.443 30.631 30.300 -0.186 0.000 0.813 2 R HN 0.252 8.329 8.270 -0.322 0.000 0.440 3 R N -6.048 114.427 120.500 -0.041 0.000 2.447 3 R HA 0.041 4.313 4.340 -0.114 0.000 0.160 3 R C -1.578 175.148 176.300 0.710 0.000 0.549 3 R CA 0.171 56.364 56.100 0.154 0.000 0.767 3 R CB -0.168 30.256 30.300 0.207 0.000 1.247 3 R HN -0.084 8.092 8.270 -0.157 0.000 0.535 4 F N -2.959 117.368 119.950 0.628 0.000 2.532 4 F HA 0.237 5.503 4.527 1.230 0.000 0.372 4 F C -1.381 174.203 175.800 -0.360 0.000 0.806 4 F CA 0.232 58.606 58.000 0.624 0.000 0.992 4 F CB -0.099 39.313 39.000 0.687 0.000 0.990 4 F HN -0.411 7.891 8.300 0.004 0.000 0.632 5 A N 2.347 124.460 122.820 -1.177 0.000 2.810 5 A HA 0.062 3.039 4.320 -2.239 0.000 0.247 5 A C -1.062 176.077 177.584 -0.741 0.000 1.576 5 A CA 0.477 51.645 52.037 -1.448 0.000 1.294 5 A CB -2.359 15.743 19.000 -1.498 0.000 0.976 5 A HN 0.340 7.488 8.150 -1.670 0.000 0.631 6 W N -4.403 116.438 121.300 -0.765 0.000 3.900 6 W HA 0.333 4.766 4.660 -0.379 0.000 0.186 6 W C 0.085 176.297 176.519 -0.512 0.000 1.082 6 W CA 0.225 57.328 57.345 -0.403 0.000 1.537 6 W CB -0.168 29.227 29.460 -0.107 0.000 0.639 6 W HN -0.100 7.420 8.180 -0.905 0.116 0.912 7 W N -1.220 119.149 121.300 -1.552 0.000 2.595 7 W HA -0.026 2.669 4.660 -3.275 0.000 0.257 7 W C 0.661 176.503 176.519 -1.127 0.000 1.267 7 W CA 0.899 57.097 57.345 -1.912 0.000 1.300 7 W CB -0.773 27.776 29.460 -1.518 0.000 1.120 7 W HN -0.846 5.942 8.180 -2.319 0.000 0.618 8 W N -0.288 120.403 121.300 -1.015 0.000 2.317 8 W HA -0.264 4.456 4.660 -0.010 -0.066 0.318 8 W C -0.974 175.320 176.519 -0.374 0.000 1.227 8 W CA 3.126 60.150 57.345 -0.536 0.000 1.269 8 W CB -3.592 25.489 29.460 -0.633 0.000 1.155 8 W HN -0.590 7.140 8.180 -0.683 0.041 0.484 9 P HA -0.378 4.042 4.420 -0.001 0.000 0.220 9 P C -0.343 176.964 177.300 0.012 0.000 1.155 9 P CA 2.919 65.952 63.100 -0.111 0.000 0.880 9 P CB -0.439 31.191 31.700 -0.118 0.000 0.790 10 F N -8.142 111.875 119.950 0.110 0.000 2.208 10 F HA 0.044 4.610 4.527 0.065 0.000 0.282 10 F C 1.247 177.099 175.800 0.087 0.000 1.071 10 F CA 0.607 58.654 58.000 0.079 0.000 1.228 10 F CB -0.835 38.194 39.000 0.048 0.000 1.088 10 F HN -0.772 6.645 8.300 -1.308 0.098 0.512 11 L N 0.695 122.027 121.223 0.181 0.000 1.915 11 L HA -0.413 3.970 4.340 0.072 0.000 0.225 11 L C 2.081 178.997 176.870 0.077 0.000 1.084 11 L CA 2.943 57.847 54.840 0.106 0.000 0.788 11 L CB -0.747 41.309 42.059 -0.005 0.000 0.892 11 L HN 0.294 8.448 8.230 0.006 0.080 0.434 12 R N -1.304 119.306 120.500 0.182 0.000 2.119 12 R HA -0.280 4.049 4.340 -0.018 0.000 0.246 12 R C 1.019 177.334 176.300 0.024 0.000 1.146 12 R CA 1.625 57.756 56.100 0.051 0.000 0.962 12 R CB -0.265 29.991 30.300 -0.075 0.000 0.863 12 R HN -0.254 8.296 8.270 0.466 0.000 0.442 13 R N 0.000 120.536 120.500 0.061 0.000 0.000 13 R HA 0.000 4.366 4.340 0.043 0.000 0.000 13 R CA 0.000 56.134 56.100 0.056 0.000 0.000 13 R CB 0.000 30.346 30.300 0.077 0.000 0.000 13 R HN 0.000 8.310 8.270 0.084 0.011 0.000