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 1jbd_1_B DATA FIRST_RESID 1 DATA SEQUENCE HRYYESSLEP WYPD 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 H HA 0.000 4.500 4.556 -0.094 0.000 0.296 1 H C 0.000 175.201 175.328 -0.211 0.000 0.993 1 H CA 0.000 55.974 56.048 -0.123 0.000 1.023 1 H CB 0.000 29.700 29.762 -0.104 0.000 1.292 2 R N 4.353 124.611 120.500 -0.404 0.000 2.774 2 R HA 0.102 3.586 4.340 -1.427 0.000 0.279 2 R C -2.719 173.290 176.300 -0.485 0.000 1.022 2 R CA -0.683 54.990 56.100 -0.712 0.000 0.855 2 R CB 3.197 33.382 30.300 -0.192 0.000 1.279 2 R HN -0.099 8.084 8.270 -0.146 0.000 0.485 3 Y N -3.517 116.808 120.300 0.041 0.000 2.685 3 Y HA 0.362 4.972 4.550 0.100 0.000 0.339 3 Y C -0.745 175.187 175.900 0.054 0.000 0.961 3 Y CA -1.564 56.570 58.100 0.058 0.000 1.330 3 Y CB -1.060 37.405 38.460 0.009 0.000 1.269 3 Y HN 0.178 8.112 8.280 -0.576 0.000 0.566 4 Y N 1.900 122.245 120.300 0.075 0.000 2.190 4 Y HA -0.295 4.295 4.550 0.067 0.000 0.405 4 Y C 1.584 177.529 175.900 0.075 0.000 1.262 4 Y CA 0.724 58.861 58.100 0.062 0.000 1.867 4 Y CB 0.959 39.432 38.460 0.022 0.000 1.579 4 Y HN -0.617 7.846 8.280 0.379 0.044 0.726 5 E N -1.536 118.837 120.200 0.289 0.000 2.542 5 E HA 0.097 4.530 4.350 0.139 0.000 0.224 5 E C -1.007 175.682 176.600 0.149 0.000 1.110 5 E CA 0.663 57.164 56.400 0.170 0.000 1.350 5 E CB -0.458 29.316 29.700 0.123 0.000 1.302 5 E HN 0.140 8.743 8.360 0.405 0.000 0.435 6 S N -1.376 114.421 115.700 0.161 0.000 2.800 6 S HA 0.275 4.797 4.470 0.086 0.000 0.266 6 S C -1.338 173.337 174.600 0.125 0.000 1.029 6 S CA 0.134 58.397 58.200 0.105 0.000 1.302 6 S CB 0.559 63.791 63.200 0.054 0.000 1.212 6 S HN -0.097 8.266 8.310 0.200 0.066 0.683 7 S N -0.286 115.514 115.700 0.167 0.000 2.627 7 S HA 0.089 4.681 4.470 0.203 0.000 0.268 7 S C -2.043 172.672 174.600 0.191 0.000 1.130 7 S CA 0.193 58.513 58.200 0.200 0.000 0.819 7 S CB 0.903 64.255 63.200 0.253 0.000 1.100 7 S HN -0.863 7.556 8.310 0.181 0.000 0.465 8 L N 0.102 121.431 121.223 0.176 0.000 2.902 8 L HA 0.348 4.813 4.340 0.207 0.000 0.254 8 L C -0.929 176.032 176.870 0.152 0.000 1.115 8 L CA 0.270 55.212 54.840 0.170 0.000 0.947 8 L CB 1.215 43.358 42.059 0.139 0.000 1.369 8 L HN 0.235 8.568 8.230 0.173 0.000 0.538 9 E N 0.021 120.287 120.200 0.111 0.000 2.331 9 E HA 0.273 4.677 4.350 0.090 0.000 0.272 9 E C -1.492 175.195 176.600 0.145 0.000 1.036 9 E CA -3.154 53.292 56.400 0.077 0.000 0.864 9 E CB -0.264 29.380 29.700 -0.093 0.000 1.035 9 E HN -0.629 7.805 8.360 0.123 0.000 0.408 10 P HA 0.081 4.588 4.420 0.144 0.000 0.263 10 P C -1.989 175.422 177.300 0.185 0.000 1.386 10 P CA 0.630 63.840 63.100 0.183 0.000 0.797 10 P CB -0.573 31.245 31.700 0.196 0.000 1.381 11 W N -3.396 117.927 121.300 0.038 0.000 3.097 11 W HA 0.027 4.734 4.660 0.079 0.000 0.245 11 W C -1.159 175.528 176.519 0.279 0.000 1.120 11 W CA 1.712 59.108 57.345 0.085 0.000 1.468 11 W CB 2.325 31.779 29.460 -0.010 0.000 0.851 11 W HN -0.505 7.701 8.180 0.277 0.140 0.692 12 Y N -3.298 117.133 120.300 0.220 0.000 2.441 12 Y HA 0.068 4.691 4.550 0.121 0.000 0.288 12 Y C -0.346 175.580 175.900 0.044 0.000 1.118 12 Y CA 0.224 58.397 58.100 0.122 0.000 1.215 12 Y CB -1.880 36.649 38.460 0.115 0.000 1.118 12 Y HN -0.867 7.644 8.280 0.385 0.000 0.547 13 P HA -0.026 4.444 4.420 0.083 0.000 0.218 13 P C -1.070 176.229 177.300 -0.002 0.000 1.152 13 P CA 1.114 64.277 63.100 0.105 0.000 0.826 13 P CB 0.685 32.463 31.700 0.130 0.000 0.790 14 D N 0.000 120.406 120.400 0.010 0.000 6.856 14 D HA 0.000 4.588 4.640 -0.087 0.000 0.175 14 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 14 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 14 D HN 0.000 8.409 8.370 0.065 0.000 0.683