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_T DATA FIRST_RESID 2 DATA SEQUENCE GWcDPRWYDP FMc 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.048 3.960 0.146 0.000 0.244 2 G C 0.000 174.882 174.900 -0.031 0.000 0.946 2 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 3 W N 0.641 122.074 121.300 0.221 0.000 3.290 3 W HA 0.362 5.102 4.660 0.134 0.000 0.287 3 W C 1.194 177.828 176.519 0.193 0.000 1.288 3 W CA -0.204 57.311 57.345 0.282 0.000 1.725 3 W CB 0.494 30.043 29.460 0.148 0.000 1.103 3 W HN 0.293 nan 8.180 nan 0.000 0.670 4 c N 0.326 119.089 118.600 0.270 0.000 2.668 4 c HA 0.104 4.762 4.570 0.146 0.000 0.301 4 c C 0.716 174.885 174.090 0.132 0.000 1.351 4 c CA -0.684 55.777 56.329 0.220 0.000 1.757 4 c CB -1.564 41.075 42.510 0.215 0.000 2.179 4 c HN 0.119 nan 8.230 nan 0.000 0.586 5 D N 2.246 122.576 120.400 -0.118 0.000 2.455 5 D HA 0.027 4.754 4.640 0.146 0.000 0.241 5 D C -1.507 174.532 176.300 -0.436 0.000 1.138 5 D CA -0.710 53.025 54.000 -0.442 0.000 0.877 5 D CB 1.485 41.687 40.800 -0.997 0.000 1.187 5 D HN 0.102 nan 8.370 nan 0.000 0.451 6 P HA -0.046 nan 4.420 nan 0.000 0.222 6 P C 1.062 178.240 177.300 -0.203 0.000 1.147 6 P CA 0.849 63.830 63.100 -0.200 0.000 0.790 6 P CB 0.229 31.815 31.700 -0.189 0.000 0.780 7 R N -1.304 118.954 120.500 -0.404 0.000 2.148 7 R HA -0.077 4.351 4.340 0.146 0.000 0.227 7 R C 0.726 177.060 176.300 0.057 0.000 1.103 7 R CA 1.414 57.383 56.100 -0.219 0.000 0.983 7 R CB -0.353 29.776 30.300 -0.285 0.000 0.874 7 R HN 0.444 nan 8.270 nan 0.000 0.451 8 W N -2.824 118.559 121.300 0.139 0.000 1.398 8 W HA 0.286 5.033 4.660 0.145 0.000 0.268 8 W C -0.736 175.912 176.519 0.214 0.000 0.871 8 W CA -1.625 55.816 57.345 0.161 0.000 2.015 8 W CB -0.952 28.601 29.460 0.156 0.000 1.069 8 W HN -0.247 nan 8.180 nan 0.000 0.465 9 Y N 3.600 123.949 120.300 0.081 0.000 2.805 9 Y HA 0.167 4.736 4.550 0.031 0.000 0.337 9 Y C 0.072 176.075 175.900 0.171 0.000 1.252 9 Y CA 0.970 59.130 58.100 0.101 0.000 1.515 9 Y CB 0.580 39.051 38.460 0.017 0.000 1.305 9 Y HN 0.161 nan 8.280 nan 0.000 0.600 10 D N 7.705 127.911 120.400 -0.324 0.000 2.575 10 D HA 0.288 5.016 4.640 0.146 0.000 0.250 10 D C -2.194 173.844 176.300 -0.436 0.000 1.279 10 D CA -2.313 51.567 54.000 -0.200 0.000 0.925 10 D CB 2.002 42.800 40.800 -0.004 0.000 1.261 10 D HN 0.228 nan 8.370 nan 0.000 0.567 11 P HA -0.135 nan 4.420 nan 0.000 0.216 11 P C 1.542 178.826 177.300 -0.028 0.000 1.154 11 P CA 0.785 63.832 63.100 -0.088 0.000 0.865 11 P CB -0.041 31.738 31.700 0.131 0.000 0.789 12 F N -0.455 119.425 119.950 -0.117 0.000 2.214 12 F HA -0.195 4.410 4.527 0.129 0.000 0.302 12 F C 1.581 177.320 175.800 -0.100 0.000 1.063 12 F CA 1.454 59.400 58.000 -0.090 0.000 1.319 12 F CB -0.189 38.757 39.000 -0.089 0.000 1.046 12 F HN -0.130 nan 8.300 nan 0.000 0.505 13 M N -1.303 118.228 119.600 -0.116 0.000 2.502 13 M HA 0.196 4.763 4.480 0.146 0.000 0.351 13 M C -0.576 175.665 176.300 -0.098 0.000 1.118 13 M CA -0.225 54.983 55.300 -0.154 0.000 0.952 13 M CB 0.300 32.851 32.600 -0.081 0.000 1.424 13 M HN -0.070 nan 8.290 nan 0.000 0.529 14 c N 0.000 118.533 118.600 -0.112 0.000 0.000 14 c HA 0.000 4.658 4.570 0.146 0.000 0.000 14 c CA 0.000 56.311 56.329 -0.030 0.000 0.000 14 c CB 0.000 42.476 42.510 -0.056 0.000 0.000 14 c HN 0.000 nan 8.230 nan 0.000 0.000