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_S 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 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.920 174.900 0.034 0.000 0.946 2 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 3 W N 0.282 121.730 121.300 0.247 0.000 3.077 3 W HA 0.259 4.918 4.660 -0.001 0.000 0.245 3 W C 1.520 178.169 176.519 0.217 0.000 1.316 3 W CA 0.016 57.544 57.345 0.305 0.000 1.537 3 W CB 0.177 29.738 29.460 0.169 0.000 1.131 3 W HN 0.309 nan 8.180 nan 0.000 0.695 4 c N 0.115 118.899 118.600 0.308 0.000 2.780 4 c HA 0.076 4.645 4.570 -0.002 0.000 0.287 4 c C 0.841 175.039 174.090 0.179 0.000 1.288 4 c CA -0.737 55.778 56.329 0.311 0.000 1.713 4 c CB -1.629 41.061 42.510 0.299 0.000 1.955 4 c HN 0.131 nan 8.230 nan 0.000 0.613 5 D N 2.224 122.569 120.400 -0.093 0.000 2.488 5 D HA 0.001 4.640 4.640 -0.002 0.000 0.238 5 D C -1.492 174.551 176.300 -0.428 0.000 1.138 5 D CA -0.671 53.075 54.000 -0.422 0.000 0.873 5 D CB 1.359 41.597 40.800 -0.936 0.000 1.183 5 D HN 0.099 nan 8.370 nan 0.000 0.458 6 P HA -0.070 nan 4.420 nan 0.000 0.220 6 P C 1.106 178.283 177.300 -0.206 0.000 1.148 6 P CA 0.983 63.952 63.100 -0.218 0.000 0.803 6 P CB 0.197 31.778 31.700 -0.198 0.000 0.782 7 R N -1.402 118.868 120.500 -0.384 0.000 2.189 7 R HA -0.091 4.247 4.340 -0.002 0.000 0.223 7 R C 0.730 177.070 176.300 0.067 0.000 1.092 7 R CA 1.433 57.418 56.100 -0.192 0.000 0.989 7 R CB -0.390 29.779 30.300 -0.219 0.000 0.876 7 R HN 0.449 nan 8.270 nan 0.000 0.457 8 W N -2.840 118.543 121.300 0.137 0.000 1.398 8 W HA 0.280 4.939 4.660 -0.002 0.000 0.268 8 W C -0.787 175.862 176.519 0.216 0.000 0.871 8 W CA -1.683 55.758 57.345 0.160 0.000 2.015 8 W CB -0.949 28.603 29.460 0.154 0.000 1.069 8 W HN -0.250 nan 8.180 nan 0.000 0.465 9 Y N 3.553 123.893 120.300 0.065 0.000 2.805 9 Y HA 0.172 4.721 4.550 -0.001 0.000 0.337 9 Y C 0.046 176.052 175.900 0.176 0.000 1.252 9 Y CA 0.854 59.012 58.100 0.095 0.000 1.515 9 Y CB 0.584 39.054 38.460 0.017 0.000 1.305 9 Y HN 0.179 nan 8.280 nan 0.000 0.600 10 D N 7.654 127.840 120.400 -0.357 0.000 2.542 10 D HA 0.297 4.936 4.640 -0.002 0.000 0.252 10 D C -2.219 173.759 176.300 -0.536 0.000 1.222 10 D CA -2.318 51.520 54.000 -0.269 0.000 0.895 10 D CB 1.966 42.749 40.800 -0.028 0.000 1.207 10 D HN 0.236 nan 8.370 nan 0.000 0.558 11 P HA -0.108 nan 4.420 nan 0.000 0.216 11 P C 1.537 178.797 177.300 -0.068 0.000 1.150 11 P CA 0.670 63.636 63.100 -0.222 0.000 0.843 11 P CB 0.007 31.740 31.700 0.054 0.000 0.787 12 F N -0.173 119.688 119.950 -0.148 0.000 2.141 12 F HA -0.199 4.326 4.527 -0.002 0.000 0.300 12 F C 1.565 177.303 175.800 -0.103 0.000 1.079 12 F CA 1.507 59.444 58.000 -0.104 0.000 1.264 12 F CB -0.223 38.714 39.000 -0.105 0.000 1.011 12 F HN -0.149 nan 8.300 nan 0.000 0.487 13 M N -0.704 118.851 119.600 -0.075 0.000 2.685 13 M HA 0.201 4.680 4.480 -0.002 0.000 0.355 13 M C -0.755 175.511 176.300 -0.056 0.000 1.197 13 M CA -0.228 55.006 55.300 -0.109 0.000 0.947 13 M CB 0.220 32.797 32.600 -0.038 0.000 1.346 13 M HN -0.027 nan 8.290 nan 0.000 0.516 14 c N 0.000 118.555 118.600 -0.074 0.000 0.000 14 c HA 0.000 4.569 4.570 -0.002 0.000 0.000 14 c CA 0.000 56.338 56.329 0.014 0.000 0.000 14 c CB 0.000 42.541 42.510 0.051 0.000 0.000 14 c HN 0.000 nan 8.230 nan 0.000 0.000