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 1ilp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MWDFDDXMPP ADEDYSP 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 M HA 0.000 4.273 4.480 -0.344 0.000 0.227 1 M C 0.000 176.174 176.300 -0.209 0.000 1.140 1 M CA 0.000 55.036 55.300 -0.440 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.203 0.000 1.302 2 W N 1.126 122.412 121.300 -0.023 0.000 2.266 2 W HA 0.039 4.644 4.660 -0.093 0.000 0.317 2 W C -0.447 175.975 176.519 -0.162 0.000 1.310 2 W CA -0.859 56.411 57.345 -0.125 0.000 1.207 2 W CB 0.621 29.950 29.460 -0.220 0.000 1.199 2 W HN -0.075 7.749 8.180 -0.593 0.000 0.544 3 D N 1.239 121.712 120.400 0.121 0.000 2.341 3 D HA -0.054 4.734 4.640 0.246 0.000 0.245 3 D C 0.013 176.271 176.300 -0.070 0.000 1.106 3 D CA -0.234 53.830 54.000 0.108 0.000 0.905 3 D CB 1.472 42.337 40.800 0.107 0.000 1.202 3 D HN 0.041 8.513 8.370 0.170 0.000 0.426 4 F N 3.123 123.118 119.950 0.074 0.000 2.329 4 F HA 0.080 4.643 4.527 0.060 0.000 0.362 4 F C -0.675 175.147 175.800 0.037 0.000 1.113 4 F CA -0.979 57.054 58.000 0.055 0.000 1.212 4 F CB -0.064 38.964 39.000 0.047 0.000 1.509 4 F HN 0.090 8.690 8.300 0.501 0.000 0.546 5 D N 4.611 125.074 120.400 0.105 0.000 2.385 5 D HA -0.108 4.579 4.640 0.079 0.000 0.260 5 D C -0.232 176.114 176.300 0.078 0.000 1.326 5 D CA 0.975 55.019 54.000 0.073 0.000 1.023 5 D CB 0.062 40.877 40.800 0.026 0.000 1.083 5 D HN 0.110 8.496 8.370 0.027 0.000 0.517 9 P HA 0.152 4.555 4.420 -0.030 0.000 0.270 9 P C -2.293 174.995 177.300 -0.021 0.000 1.216 9 P CA -0.355 62.731 63.100 -0.023 0.000 0.788 9 P CB -0.664 31.022 31.700 -0.024 0.000 0.883 10 P HA -0.185 4.225 4.420 -0.016 0.000 0.263 10 P C -0.898 176.421 177.300 0.032 0.000 1.168 10 P CA 0.933 64.039 63.100 0.010 0.000 0.759 10 P CB 0.274 32.009 31.700 0.059 0.000 0.782 11 A N 1.380 124.226 122.820 0.045 0.000 2.594 11 A HA 0.115 4.454 4.320 0.031 0.000 0.287 11 A C -1.606 176.018 177.584 0.068 0.000 1.227 11 A CA -0.090 51.972 52.037 0.042 0.000 0.952 11 A CB 0.156 19.171 19.000 0.025 0.000 1.161 11 A HN 0.162 8.341 8.150 0.048 0.000 0.524 12 D N -1.385 119.089 120.400 0.123 0.000 2.643 12 D HA 0.117 4.800 4.640 0.072 0.000 0.283 12 D C -1.768 174.654 176.300 0.203 0.000 1.242 12 D CA -0.247 53.838 54.000 0.141 0.000 0.863 12 D CB 2.241 43.152 40.800 0.186 0.000 1.382 12 D HN -0.366 8.010 8.370 0.148 0.083 0.444 13 E N -1.054 119.166 120.200 0.032 0.000 2.565 13 E HA 0.134 4.538 4.350 0.090 0.000 0.343 13 E C -1.907 174.483 176.600 -0.349 0.000 0.968 13 E CA 0.536 56.898 56.400 -0.064 0.000 0.773 13 E CB 0.542 30.253 29.700 0.018 0.000 1.513 13 E HN 0.030 8.360 8.360 -0.049 0.000 0.384 14 D N 2.535 122.394 120.400 -0.901 0.000 3.453 14 D HA -0.060 4.360 4.640 -0.367 0.000 0.312 14 D C -1.661 174.149 176.300 -0.816 0.000 1.349 14 D CA 0.379 53.956 54.000 -0.706 0.000 0.739 14 D CB -0.109 40.366 40.800 -0.541 0.000 1.312 14 D HN 0.113 7.390 8.370 -1.821 0.000 0.628 15 Y N -0.405 119.895 120.300 -0.001 0.000 2.513 15 Y HA 0.228 4.778 4.550 0.000 0.000 0.341 15 Y C -0.403 175.497 175.900 -0.000 0.000 1.075 15 Y CA -0.370 57.730 58.100 -0.000 0.000 1.190 15 Y CB 0.336 38.796 38.460 0.000 0.000 1.111 15 Y HN -0.315 7.844 8.280 -0.202 0.000 0.644 16 S N 2.439 118.182 115.700 0.072 0.000 2.259 16 S HA 0.465 4.973 4.470 0.063 0.000 0.181 16 S C -1.790 172.831 174.600 0.035 0.000 1.589 16 S CA -1.677 56.552 58.200 0.048 0.000 1.234 16 S CB 0.178 63.389 63.200 0.019 0.000 1.119 16 S HN -0.113 8.213 8.310 0.026 0.000 0.458 17 P HA 0.000 4.438 4.420 0.030 0.000 0.000 17 P CA 0.000 63.119 63.100 0.032 0.000 0.000 17 P CB 0.000 31.721 31.700 0.035 0.000 0.000