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 2qki_1_G DATA FIRST_RESID 1 DATA SEQUENCE IcVWQDWGAH 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 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.056 176.117 -0.101 0.000 1.063 1 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 1 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 2 c N 0.167 118.677 118.600 -0.150 0.000 3.239 2 c HA 0.891 5.461 4.570 -0.000 0.000 0.317 2 c C -0.714 173.227 174.090 -0.247 0.000 1.310 2 c CA -0.812 55.392 56.329 -0.208 0.000 1.371 2 c CB 1.729 44.051 42.510 -0.314 0.000 1.714 2 c HN 0.075 nan 8.230 nan 0.000 0.473 3 V N 1.399 121.155 119.914 -0.263 0.000 2.487 3 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 3 V C -0.766 175.188 176.094 -0.234 0.000 1.028 3 V CA -0.113 62.065 62.300 -0.204 0.000 0.860 3 V CB 1.543 33.264 31.823 -0.170 0.000 0.991 3 V HN 0.967 nan 8.190 nan 0.000 0.427 4 W N 5.989 127.249 121.300 -0.067 0.000 2.745 4 W HA 0.428 5.088 4.660 -0.000 0.000 0.370 4 W C 0.709 177.193 176.519 -0.058 0.000 1.274 4 W CA 0.197 57.511 57.345 -0.051 0.000 1.502 4 W CB 0.010 29.454 29.460 -0.026 0.000 1.589 4 W HN 0.702 nan 8.180 nan 0.000 0.482 5 Q N 0.486 120.341 119.800 0.091 0.000 2.804 5 Q HA 0.240 4.580 4.340 -0.000 0.000 0.302 5 Q C -1.142 174.869 176.000 0.018 0.000 0.885 5 Q CA -1.027 54.800 55.803 0.041 0.000 0.759 5 Q CB 1.313 29.976 28.738 -0.125 0.000 1.465 5 Q HN 0.027 nan 8.270 nan 0.000 0.432 6 D N 0.799 121.267 120.400 0.114 0.000 2.643 6 D HA 0.263 4.903 4.640 -0.000 0.000 0.244 6 D C -0.953 175.490 176.300 0.239 0.000 1.257 6 D CA 0.250 54.334 54.000 0.141 0.000 0.831 6 D CB 0.299 41.192 40.800 0.155 0.000 1.043 6 D HN 0.480 nan 8.370 nan 0.000 0.488 7 W N -0.636 120.676 121.300 0.020 0.000 3.005 7 W HA 0.531 5.191 4.660 -0.000 0.000 0.343 7 W C -0.079 176.443 176.519 0.004 0.000 1.243 7 W CA -1.042 56.308 57.345 0.009 0.000 1.186 7 W CB 0.345 29.813 29.460 0.014 0.000 1.453 7 W HN 0.161 nan 8.180 nan 0.000 0.575 8 G N -0.277 108.604 108.800 0.136 0.000 2.712 8 G HA2 0.222 4.181 3.960 -0.000 0.000 0.686 8 G HA3 0.222 4.181 3.960 -0.000 0.000 0.686 8 G C 0.485 175.293 174.900 -0.153 0.000 1.321 8 G CA 0.054 45.095 45.100 -0.098 0.000 0.813 8 G HN 1.666 nan 8.290 nan 0.000 0.599 9 A N 0.490 123.211 122.820 -0.164 0.000 2.019 9 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 9 A C 1.225 178.522 177.584 -0.479 0.000 1.164 9 A CA 1.916 53.763 52.037 -0.316 0.000 0.644 9 A CB -0.288 18.475 19.000 -0.394 0.000 0.805 9 A HN 0.919 nan 8.150 nan 0.000 0.449 10 H N 0.305 119.269 119.070 -0.177 0.000 2.423 10 H HA 0.286 4.841 4.556 -0.000 0.000 0.227 10 H C -0.336 174.833 175.328 -0.266 0.000 1.596 10 H CA -0.378 55.551 56.048 -0.197 0.000 1.207 10 H CB -0.111 29.544 29.762 -0.178 0.000 1.595 10 H HN 0.408 nan 8.280 nan 0.000 0.534 11 R N 0.143 120.524 120.500 -0.198 0.000 2.582 11 R HA 0.224 4.564 4.340 -0.000 0.000 0.271 11 R C -0.064 176.055 176.300 -0.301 0.000 1.078 11 R CA -0.322 55.632 56.100 -0.242 0.000 1.127 11 R CB 0.835 31.026 30.300 -0.181 0.000 1.038 11 R HN 0.290 nan 8.270 nan 0.000 0.500 12 c N 2.393 120.703 118.600 -0.483 0.000 2.593 12 c HA 0.251 4.821 4.570 -0.000 0.000 0.409 12 c C 0.733 174.537 174.090 -0.477 0.000 1.304 12 c CA 0.230 56.124 56.329 -0.725 0.000 2.007 12 c CB -0.119 41.339 42.510 -1.754 0.000 2.614 12 c HN 1.034 nan 8.230 nan 0.000 0.585 13 T N 0.000 114.354 114.554 -0.333 0.000 0.000 13 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 13 T CA 0.000 62.007 62.100 -0.155 0.000 0.000 13 T CB 0.000 68.829 68.868 -0.066 0.000 0.000 13 T HN 0.000 nan 8.240 nan 0.000 0.000