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 1a1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE IcVVQDWGHH RcT 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 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 1 I C 0.000 176.095 176.117 -0.037 0.000 1.063 1 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 1 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 2 c N 5.780 124.359 118.600 -0.035 0.000 3.073 2 c HA 0.282 4.800 4.570 -0.086 0.000 0.412 2 c C -2.010 172.037 174.090 -0.072 0.000 1.040 2 c CA -0.362 55.928 56.329 -0.066 0.000 1.254 2 c CB 0.629 43.099 42.510 -0.066 0.000 1.642 2 c HN 0.125 8.344 8.230 -0.019 0.000 0.530 3 V N 2.637 122.483 119.914 -0.113 0.000 3.440 3 V HA 0.239 4.275 4.120 -0.140 0.000 0.301 3 V C -0.485 175.459 176.094 -0.251 0.000 1.555 3 V CA -0.418 61.798 62.300 -0.139 0.000 1.095 3 V CB 1.085 32.888 31.823 -0.033 0.000 0.936 3 V HN 0.026 8.149 8.190 -0.112 0.000 0.452 4 V N 1.187 120.952 119.914 -0.248 0.000 3.237 4 V HA -0.034 3.972 4.120 -0.190 0.000 0.305 4 V C -0.562 175.280 176.094 -0.419 0.000 1.096 4 V CA -0.909 61.244 62.300 -0.245 0.000 1.130 4 V CB 0.722 32.446 31.823 -0.166 0.000 1.048 4 V HN -0.670 7.398 8.190 -0.204 0.000 0.484 5 Q N 1.228 120.761 119.800 -0.446 0.000 2.499 5 Q HA -0.358 3.353 4.340 -1.049 0.000 0.262 5 Q C -0.769 174.729 176.000 -0.836 0.000 1.328 5 Q CA 0.768 56.032 55.803 -0.898 0.000 0.794 5 Q CB 0.022 28.201 28.738 -0.931 0.000 0.888 5 Q HN 0.190 8.277 8.270 -0.305 0.000 0.305 6 D N 0.223 120.249 120.400 -0.622 0.000 2.137 6 D HA -0.118 4.695 4.640 0.288 0.000 0.202 6 D C 1.272 177.549 176.300 -0.038 0.000 0.970 6 D CA 2.147 56.087 54.000 -0.100 0.000 0.837 6 D CB 0.327 41.108 40.800 -0.032 0.000 0.981 6 D HN 0.252 8.230 8.370 -0.653 0.000 0.475 7 W N -4.951 116.416 121.300 0.111 0.000 2.800 7 W HA 0.117 4.803 4.660 0.044 0.000 0.249 7 W C -0.281 176.267 176.519 0.049 0.000 1.294 7 W CA -0.071 57.310 57.345 0.059 0.000 1.402 7 W CB 0.348 29.825 29.460 0.028 0.000 1.126 7 W HN -0.423 7.173 8.180 -0.974 0.000 0.652 8 G N -0.755 107.951 108.800 -0.157 0.000 3.712 8 G HA2 0.268 4.349 3.960 0.201 0.000 0.327 8 G HA3 0.268 4.275 3.960 0.078 0.000 0.327 8 G C -1.757 172.874 174.900 -0.448 0.000 1.566 8 G CA -0.402 44.662 45.100 -0.060 0.000 0.953 8 G HN -0.371 7.125 8.290 -1.068 0.153 0.488 9 H N 1.957 120.792 119.070 -0.391 0.000 2.408 9 H HA 0.114 4.460 4.556 -0.351 0.000 0.345 9 H C -0.316 174.638 175.328 -0.623 0.000 1.547 9 H CA 0.166 55.977 56.048 -0.395 0.000 1.447 9 H CB 1.991 31.658 29.762 -0.157 0.000 1.686 9 H HN -0.265 8.068 8.280 0.088 0.000 0.625 10 H N -0.131 118.963 119.070 0.041 0.000 3.287 10 H HA 0.237 4.812 4.556 0.032 0.000 0.151 10 H C -0.338 175.014 175.328 0.039 0.000 1.116 10 H CA 0.456 56.518 56.048 0.022 0.000 1.132 10 H CB 1.919 31.666 29.762 -0.025 0.000 1.219 10 H HN 0.350 8.741 8.280 0.184 0.000 0.361 11 R N 0.443 121.057 120.500 0.190 0.000 2.884 11 R HA 0.152 4.547 4.340 0.092 0.000 0.185 11 R C -1.057 175.288 176.300 0.076 0.000 1.467 11 R CA -0.000 56.162 56.100 0.104 0.000 0.984 11 R CB -0.494 29.854 30.300 0.080 0.000 1.503 11 R HN -0.165 8.242 8.270 0.229 0.000 0.553 12 c N 1.627 120.275 118.600 0.079 0.000 4.404 12 c HA 0.175 4.763 4.570 0.030 0.000 0.208 12 c C 0.514 174.624 174.090 0.032 0.000 2.809 12 c CA 0.384 56.740 56.329 0.047 0.000 1.808 12 c CB -0.428 42.115 42.510 0.056 0.000 1.909 12 c HN 0.389 8.684 8.230 0.109 0.000 0.190 13 T N 0.000 114.570 114.554 0.026 0.000 0.000 13 T HA 0.000 4.360 4.350 0.016 0.000 0.000 13 T CA 0.000 62.111 62.100 0.017 0.000 0.000 13 T CB 0.000 68.875 68.868 0.011 0.000 0.000 13 T HN 0.000 8.257 8.240 0.029 0.000 0.000