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 1kb8_1_A DATA FIRST_RESID 128 DATA SEQUENCE ScATTVDAKF RPNGcTD 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 128 S HA 0.000 4.476 4.470 0.011 0.000 0.327 128 S C 0.000 174.610 174.600 0.017 0.000 1.055 128 S CA 0.000 58.207 58.200 0.012 0.000 1.107 128 S CB 0.000 63.207 63.200 0.011 0.000 0.593 129 c N 3.446 122.056 118.600 0.018 0.000 3.937 129 c HA 0.108 4.693 4.570 0.025 0.000 0.293 129 c C 0.020 174.130 174.090 0.032 0.000 1.297 129 c CA 0.447 56.790 56.329 0.023 0.000 1.770 129 c CB -0.380 42.141 42.510 0.018 0.000 2.159 129 c HN 0.684 9.011 8.230 0.014 -0.089 0.490 130 A N -0.533 122.304 122.820 0.030 0.000 2.475 130 A HA -0.006 4.341 4.320 0.045 0.000 0.293 130 A C -0.854 176.744 177.584 0.024 0.000 1.252 130 A CA 1.476 53.532 52.037 0.033 0.000 0.920 130 A CB -0.949 18.068 19.000 0.028 0.000 1.125 130 A HN 0.070 8.297 8.150 0.024 -0.063 0.528 131 T N 4.572 119.141 114.554 0.025 0.000 3.550 131 T HA 0.131 4.489 4.350 0.013 0.000 0.261 131 T C 0.706 175.413 174.700 0.012 0.000 0.990 131 T CA 1.003 63.113 62.100 0.017 0.000 1.142 131 T CB 1.042 69.921 68.868 0.018 0.000 1.173 131 T HN 0.170 8.430 8.240 0.034 0.000 0.405 132 T N 3.142 117.704 114.554 0.012 0.000 3.111 132 T HA 0.030 4.378 4.350 -0.004 0.000 0.236 132 T C 0.998 175.689 174.700 -0.014 0.000 0.984 132 T CA 1.851 63.950 62.100 -0.001 0.000 1.195 132 T CB 0.303 69.171 68.868 -0.001 0.000 0.929 132 T HN 0.196 8.450 8.240 0.022 0.000 0.431 133 V N 1.597 121.502 119.914 -0.016 0.000 2.388 133 V HA -0.041 4.025 4.120 -0.090 0.000 0.217 133 V C -0.221 175.854 176.094 -0.031 0.000 1.085 133 V CA 0.419 62.679 62.300 -0.066 0.000 1.092 133 V CB 0.536 32.272 31.823 -0.145 0.000 0.695 133 V HN -0.108 8.087 8.190 0.009 0.000 0.482 134 D N -2.252 118.165 120.400 0.028 0.000 2.736 134 D HA 0.140 4.801 4.640 0.035 0.000 0.223 134 D C -0.523 175.847 176.300 0.117 0.000 1.231 134 D CA -0.538 53.500 54.000 0.063 0.000 0.818 134 D CB 2.607 43.443 40.800 0.060 0.000 1.587 134 D HN -0.255 8.158 8.370 0.072 0.000 0.463 135 A N 2.694 125.560 122.820 0.077 0.000 1.898 135 A HA -0.260 4.100 4.320 0.066 0.000 0.216 135 A C 0.267 177.895 177.584 0.073 0.000 1.181 135 A CA 2.805 54.882 52.037 0.067 0.000 0.620 135 A CB -0.110 18.914 19.000 0.041 0.000 0.819 135 A HN 0.422 8.605 8.150 0.055 0.000 0.442 136 K N -3.589 116.859 120.400 0.080 0.000 2.211 136 K HA -0.220 4.129 4.320 0.047 0.000 0.203 136 K C 0.556 177.224 176.600 0.114 0.000 1.050 136 K CA 1.184 57.517 56.287 0.077 0.000 0.945 136 K CB -0.611 31.928 32.500 0.065 0.000 0.732 136 K HN -0.086 8.212 8.250 0.079 0.000 0.451 137 F N -0.409 119.541 119.950 -0.000 0.000 2.128 137 F HA -0.155 4.372 4.527 -0.000 0.000 0.295 137 F C 0.136 175.936 175.800 -0.000 0.000 1.100 137 F CA 1.677 59.677 58.000 -0.000 0.000 1.260 137 F CB 0.185 39.185 39.000 -0.000 0.000 1.009 137 F HN -0.676 7.743 8.300 0.259 0.036 0.476 138 R N -0.114 120.421 120.500 0.058 0.000 2.707 138 R HA 0.084 4.346 4.340 -0.129 0.000 0.270 138 R C -2.365 173.902 176.300 -0.054 0.000 1.083 138 R CA -1.272 54.809 56.100 -0.031 0.000 1.182 138 R CB -0.802 29.533 30.300 0.058 0.000 1.084 138 R HN -0.794 7.603 8.270 0.212 0.000 0.528 139 P HA -0.080 4.300 4.420 -0.066 0.000 0.265 139 P C -1.053 176.232 177.300 -0.024 0.000 1.187 139 P CA 0.169 63.239 63.100 -0.049 0.000 0.766 139 P CB 0.398 32.072 31.700 -0.042 0.000 0.820 140 N N 2.977 121.663 118.700 -0.023 0.000 2.431 140 N HA -0.277 4.460 4.740 -0.006 0.000 0.265 140 N C 0.729 176.234 175.510 -0.009 0.000 1.184 140 N CA 0.999 54.042 53.050 -0.012 0.000 0.943 140 N CB -0.082 38.397 38.487 -0.012 0.000 1.080 140 N HN 0.166 8.527 8.380 -0.032 0.000 0.477 141 G N 4.790 113.588 108.800 -0.004 0.000 2.341 141 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.278 141 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.278 141 G C -0.679 174.219 174.900 -0.003 0.000 1.111 141 G CA -0.167 44.932 45.100 -0.002 0.000 0.982 141 G HN 0.451 8.741 8.290 -0.001 0.000 0.502 142 c N -1.201 117.398 118.600 -0.001 0.000 2.365 142 c HA 0.300 4.868 4.570 -0.003 0.000 0.351 142 c C 0.415 174.506 174.090 0.003 0.000 1.240 142 c CA -2.355 53.974 56.329 -0.000 0.000 2.062 142 c CB 1.063 43.574 42.510 0.000 0.000 2.387 142 c HN -0.236 7.994 8.230 0.001 0.000 0.537 143 T N 2.723 117.279 114.554 0.002 0.000 2.814 143 T HA 0.009 4.361 4.350 0.003 0.000 0.297 143 T C -0.443 174.260 174.700 0.006 0.000 0.956 143 T CA 0.861 62.963 62.100 0.003 0.000 1.123 143 T CB 0.399 69.268 68.868 0.002 0.000 0.902 143 T HN 0.021 8.261 8.240 0.001 0.000 0.528 144 D N 0.000 120.404 120.400 0.007 0.000 0.000 144 D HA 0.000 4.726 4.640 0.010 -0.080 0.000 144 D CA 0.000 54.005 54.000 0.008 0.000 0.000 144 D CB 0.000 40.806 40.800 0.009 0.000 0.000 144 D HN 0.000 8.373 8.370 0.006 0.000 0.000