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 3k48_1_R DATA FIRST_RESID 1 DATA SEQUENCE SGWcDPRWYD PFMcEH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.678 174.600 0.130 0.000 1.055 1 S CA 0.000 58.285 58.200 0.141 0.000 1.107 1 S CB 0.000 63.258 63.200 0.097 0.000 0.593 2 G N 0.284 109.125 108.800 0.068 0.000 2.454 2 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.225 2 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.225 2 G C 0.524 175.417 174.900 -0.012 0.000 1.138 2 G CA 0.631 45.704 45.100 -0.046 0.000 0.667 2 G HN 0.592 nan 8.290 nan 0.000 0.512 3 W N 0.591 122.042 121.300 0.252 0.000 3.256 3 W HA 0.448 5.107 4.660 -0.002 0.000 0.269 3 W C 1.715 178.355 176.519 0.202 0.000 1.310 3 W CA 0.384 57.922 57.345 0.321 0.000 1.673 3 W CB 0.079 29.641 29.460 0.169 0.000 1.115 3 W HN 0.308 nan 8.180 nan 0.000 0.686 4 c N 0.390 119.160 118.600 0.283 0.000 2.688 4 c HA 0.080 4.650 4.570 -0.000 0.000 0.297 4 c C 0.862 175.049 174.090 0.162 0.000 1.308 4 c CA -0.663 55.815 56.329 0.249 0.000 1.726 4 c CB -1.679 40.978 42.510 0.244 0.000 1.982 4 c HN 0.133 nan 8.230 nan 0.000 0.604 5 D N 2.086 122.418 120.400 -0.113 0.000 2.455 5 D HA 0.011 4.651 4.640 -0.000 0.000 0.241 5 D C -1.513 174.532 176.300 -0.425 0.000 1.138 5 D CA -0.726 53.004 54.000 -0.451 0.000 0.877 5 D CB 1.429 41.590 40.800 -1.066 0.000 1.187 5 D HN 0.097 nan 8.370 nan 0.000 0.451 6 P HA -0.048 nan 4.420 nan 0.000 0.220 6 P C 1.106 178.289 177.300 -0.195 0.000 1.148 6 P CA 0.910 63.889 63.100 -0.201 0.000 0.803 6 P CB 0.222 31.808 31.700 -0.190 0.000 0.782 7 R N -1.304 118.970 120.500 -0.377 0.000 2.148 7 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 7 R C 0.754 177.099 176.300 0.075 0.000 1.103 7 R CA 1.438 57.426 56.100 -0.186 0.000 0.983 7 R CB -0.362 29.808 30.300 -0.217 0.000 0.874 7 R HN 0.440 nan 8.270 nan 0.000 0.451 8 W N -2.599 118.780 121.300 0.131 0.000 1.641 8 W HA 0.282 4.943 4.660 0.002 0.000 0.294 8 W C -0.808 175.835 176.519 0.207 0.000 0.886 8 W CA -1.594 55.843 57.345 0.153 0.000 2.194 8 W CB -0.910 28.637 29.460 0.146 0.000 1.139 8 W HN -0.236 nan 8.180 nan 0.000 0.502 9 Y N 3.513 123.847 120.300 0.057 0.000 2.610 9 Y HA 0.226 4.776 4.550 0.000 0.000 0.332 9 Y C -0.034 175.959 175.900 0.154 0.000 1.201 9 Y CA 0.777 58.926 58.100 0.083 0.000 1.465 9 Y CB 0.610 39.072 38.460 0.004 0.000 1.283 9 Y HN 0.135 nan 8.280 nan 0.000 0.563 10 D N 8.105 128.314 120.400 -0.318 0.000 2.505 10 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 10 D C -2.167 173.803 176.300 -0.549 0.000 1.164 10 D CA -2.468 51.394 54.000 -0.229 0.000 0.870 10 D CB 2.060 42.845 40.800 -0.025 0.000 1.160 10 D HN 0.261 nan 8.370 nan 0.000 0.549 11 P HA -0.126 nan 4.420 nan 0.000 0.216 11 P C 1.537 178.791 177.300 -0.076 0.000 1.153 11 P CA 0.723 63.724 63.100 -0.164 0.000 0.858 11 P CB -0.012 31.762 31.700 0.124 0.000 0.789 12 F N -0.193 119.664 119.950 -0.154 0.000 2.141 12 F HA -0.212 4.315 4.527 -0.001 0.000 0.300 12 F C 1.584 177.312 175.800 -0.120 0.000 1.079 12 F CA 1.556 59.482 58.000 -0.123 0.000 1.264 12 F CB -0.270 38.663 39.000 -0.113 0.000 1.011 12 F HN -0.142 nan 8.300 nan 0.000 0.487 13 M N -1.071 118.488 119.600 -0.070 0.000 2.685 13 M HA 0.179 4.659 4.480 -0.000 0.000 0.355 13 M C -0.620 175.645 176.300 -0.059 0.000 1.197 13 M CA -0.058 55.183 55.300 -0.100 0.000 0.947 13 M CB 0.340 32.919 32.600 -0.034 0.000 1.346 13 M HN -0.027 nan 8.290 nan 0.000 0.516 14 c N 2.247 120.801 118.600 -0.076 0.000 2.878 14 c HA 0.405 4.975 4.570 -0.000 0.000 0.313 14 c C 0.656 174.782 174.090 0.060 0.000 1.397 14 c CA -0.491 55.848 56.329 0.017 0.000 1.636 14 c CB -1.341 41.196 42.510 0.046 0.000 2.075 14 c HN 0.675 nan 8.230 nan 0.000 0.518 15 E N 0.328 120.553 120.200 0.043 0.000 2.661 15 E HA -0.163 4.187 4.350 -0.000 0.000 0.295 15 E C 0.124 176.799 176.600 0.125 0.000 1.327 15 E CA 1.469 57.908 56.400 0.065 0.000 1.305 15 E CB -1.178 28.564 29.700 0.070 0.000 1.890 15 E HN 0.873 nan 8.360 nan 0.000 0.581 16 H N 0.000 119.061 119.070 -0.016 0.000 2.539 16 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 16 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 16 H CB 0.000 29.728 29.762 -0.056 0.000 1.292 16 H HN 0.000 nan 8.280 nan 0.000 0.496