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 2i28_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSTPPcAV LYc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 1 G C 0.000 174.887 174.900 -0.021 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 c N 1.333 119.917 118.600 -0.026 0.000 2.576 2 c HA 0.101 4.661 4.570 -0.016 0.000 0.267 2 c C 1.744 175.815 174.090 -0.032 0.000 1.364 2 c CA -0.263 56.052 56.329 -0.024 0.000 1.723 2 c CB -0.627 41.869 42.510 -0.023 0.000 1.778 2 c HN 0.682 8.894 8.230 -0.030 0.000 0.572 3 c N -0.142 118.434 118.600 -0.041 0.000 2.519 3 c HA -0.092 4.446 4.570 -0.054 0.000 0.281 3 c C 0.906 174.979 174.090 -0.029 0.000 1.331 3 c CA 1.528 57.829 56.329 -0.047 0.000 1.725 3 c CB -0.310 42.162 42.510 -0.062 0.000 2.079 3 c HN -0.124 8.007 8.230 -0.039 0.075 0.496 4 S N -2.409 113.277 115.700 -0.023 0.000 2.650 4 S HA -0.113 4.348 4.470 -0.015 0.000 0.219 4 S C -0.932 173.661 174.600 -0.010 0.000 0.960 4 S CA 1.405 59.596 58.200 -0.015 0.000 0.925 4 S CB -0.200 62.991 63.200 -0.014 0.000 0.775 4 S HN -0.171 8.124 8.310 -0.025 0.000 0.525 5 T N 2.590 117.138 114.554 -0.010 0.000 2.791 5 T HA 0.415 4.762 4.350 -0.004 0.000 0.288 5 T C -1.438 173.261 174.700 -0.002 0.000 0.999 5 T CA -3.108 58.989 62.100 -0.005 0.000 0.952 5 T CB 1.041 69.906 68.868 -0.005 0.000 0.938 5 T HN -0.792 7.339 8.240 -0.014 0.100 0.444 6 P HA -0.023 4.400 4.420 0.006 0.000 0.216 6 P C -1.030 176.274 177.300 0.008 0.000 1.157 6 P CA 3.389 66.492 63.100 0.005 0.000 0.880 6 P CB -1.358 30.345 31.700 0.005 0.000 0.791 7 P HA -0.108 4.317 4.420 0.010 0.000 0.219 7 P C 0.185 177.491 177.300 0.011 0.000 1.146 7 P CA 1.817 64.922 63.100 0.009 0.000 0.808 7 P CB -0.460 31.244 31.700 0.006 0.000 0.779 8 c N -4.490 114.115 118.600 0.009 0.000 2.700 8 c HA 0.283 4.862 4.570 0.016 0.000 0.297 8 c C 0.822 174.922 174.090 0.015 0.000 1.293 8 c CA -0.493 55.842 56.329 0.011 0.000 1.756 8 c CB -0.416 42.096 42.510 0.002 0.000 2.210 8 c HN -0.471 7.720 8.230 0.005 0.042 0.553 9 A N 0.677 123.504 122.820 0.011 0.000 2.121 9 A HA -0.133 4.274 4.320 0.004 -0.085 0.218 9 A C 1.815 179.425 177.584 0.043 0.000 1.154 9 A CA 2.589 54.635 52.037 0.015 0.000 0.679 9 A CB -0.774 18.230 19.000 0.006 0.000 0.795 9 A HN 0.028 8.085 8.150 0.007 0.097 0.458 10 V N -2.142 117.795 119.914 0.039 0.000 2.515 10 V HA -0.303 3.845 4.120 0.047 0.000 0.250 10 V C 1.066 177.199 176.094 0.065 0.000 1.058 10 V CA 2.703 65.031 62.300 0.045 0.000 1.064 10 V CB -0.548 31.292 31.823 0.029 0.000 0.675 10 V HN -0.444 7.711 8.190 0.029 0.053 0.461 11 L N -1.632 119.633 121.223 0.070 0.000 1.948 11 L HA -0.285 4.096 4.340 0.069 0.000 0.212 11 L C 0.858 177.841 176.870 0.189 0.000 1.074 11 L CA 2.437 57.333 54.840 0.093 0.000 0.753 11 L CB 0.654 42.761 42.059 0.079 0.000 0.888 11 L HN -0.689 7.457 8.230 0.054 0.117 0.432 12 Y N -5.044 115.256 120.300 -0.000 0.000 3.389 12 Y HA -0.106 4.444 4.550 -0.000 0.000 0.190 12 Y C -0.935 174.965 175.900 -0.000 0.000 0.615 12 Y CA -0.397 57.703 58.100 -0.000 0.000 1.089 12 Y CB -0.902 37.558 38.460 -0.000 0.000 1.124 12 Y HN -0.460 7.902 8.280 0.136 0.000 0.544 13 c N 0.000 118.569 118.600 -0.051 0.000 0.000 13 c HA 0.000 4.675 4.570 -0.057 -0.139 0.000 13 c CA 0.000 56.275 56.329 -0.091 0.000 0.000 13 c CB 0.000 42.392 42.510 -0.196 0.000 0.000 13 c HN 0.000 8.142 8.230 0.027 0.105 0.000