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 2g83_1_D DATA FIRST_RESID 3 DATA SEQUENCE RGYYHGIWVG E 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.465 176.300 0.274 0.000 0.893 3 R CA 0.000 56.202 56.100 0.170 0.000 0.921 3 R CB 0.000 30.361 30.300 0.101 0.000 0.687 4 G N 0.081 108.993 108.800 0.188 0.000 2.229 4 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.189 4 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.189 4 G C -1.199 173.687 174.900 -0.022 0.000 1.000 4 G CA -0.196 44.926 45.100 0.036 0.000 0.663 4 G HN 0.298 nan 8.290 nan 0.000 0.493 5 Y N -0.809 119.577 120.300 0.144 0.000 2.446 5 Y HA 0.730 5.280 4.550 -0.000 0.000 0.345 5 Y C 0.623 176.604 175.900 0.134 0.000 0.984 5 Y CA -0.994 57.205 58.100 0.165 0.000 1.058 5 Y CB 1.598 40.156 38.460 0.162 0.000 1.220 5 Y HN 0.091 nan 8.280 nan 0.000 0.455 6 Y N 0.690 121.064 120.300 0.123 0.000 2.781 6 Y HA 0.213 4.763 4.550 -0.000 0.000 0.182 6 Y C 0.775 176.690 175.900 0.025 0.000 0.949 6 Y CA 0.673 58.803 58.100 0.048 0.000 1.525 6 Y CB 0.037 38.538 38.460 0.069 0.000 1.138 6 Y HN 0.682 nan 8.280 nan 0.000 0.454 7 H N 0.384 119.569 119.070 0.192 0.000 2.524 7 H HA 0.355 4.911 4.556 -0.000 0.000 0.297 7 H C 0.340 175.731 175.328 0.104 0.000 1.115 7 H CA 0.457 56.492 56.048 -0.022 0.000 1.027 7 H CB 0.045 29.818 29.762 0.018 0.000 1.591 7 H HN 0.737 nan 8.280 nan 0.000 0.543 8 G N 0.436 109.383 108.800 0.245 0.000 2.154 8 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.186 8 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.186 8 G C -0.094 175.008 174.900 0.337 0.000 1.000 8 G CA -0.091 45.166 45.100 0.261 0.000 0.664 8 G HN 0.335 nan 8.290 nan 0.000 0.513 9 I N -0.328 120.442 120.570 0.333 0.000 2.892 9 I HA 0.567 4.737 4.170 -0.000 0.000 0.306 9 I C -0.195 176.015 176.117 0.156 0.000 1.078 9 I CA -1.341 60.107 61.300 0.246 0.000 1.032 9 I CB 2.123 40.245 38.000 0.203 0.000 1.229 9 I HN 0.225 nan 8.210 nan 0.000 0.435 10 W N 5.782 126.987 121.300 -0.158 0.000 2.318 10 W HA 0.542 5.202 4.660 0.000 0.000 0.315 10 W C -0.923 175.469 176.519 -0.212 0.000 1.033 10 W CA -0.790 56.306 57.345 -0.416 0.000 1.275 10 W CB 1.632 30.862 29.460 -0.382 0.000 1.250 10 W HN 0.345 nan 8.180 nan 0.000 0.421 11 V N 3.807 123.236 119.914 -0.809 0.000 2.991 11 V HA 0.479 4.599 4.120 -0.000 0.000 0.355 11 V C 0.758 176.352 176.094 -0.834 0.000 1.384 11 V CA 0.216 62.152 62.300 -0.606 0.000 1.171 11 V CB -0.392 31.229 31.823 -0.336 0.000 1.190 11 V HN 0.944 nan 8.190 nan 0.000 0.540 12 G N 1.816 109.607 108.800 -1.681 0.000 2.914 12 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 12 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 12 G C -0.219 174.243 174.900 -0.731 0.000 1.449 12 G CA 0.428 44.675 45.100 -1.422 0.000 0.925 12 G HN 0.771 nan 8.290 nan 0.000 0.555 13 E N 0.000 119.973 120.200 -0.378 0.000 0.000 13 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 13 E CA 0.000 56.286 56.400 -0.190 0.000 0.000 13 E CB 0.000 29.653 29.700 -0.079 0.000 0.000 13 E HN 0.000 nan 8.360 nan 0.000 0.000