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 1xbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE CIYYKDGEAL KY 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 C HA 0.000 4.400 4.460 -0.101 0.000 0.325 1 C C 0.000 174.897 174.990 -0.155 0.000 1.270 1 C CA 0.000 58.931 59.018 -0.145 0.000 1.963 1 C CB 0.000 27.596 27.740 -0.239 0.000 2.134 2 I N 1.627 122.096 120.570 -0.168 0.000 3.004 2 I HA 0.296 4.476 4.170 0.017 0.000 0.287 2 I C -1.142 174.913 176.117 -0.104 0.000 1.144 2 I CA 0.420 61.682 61.300 -0.062 0.000 1.353 2 I CB 1.469 39.478 38.000 0.015 0.000 1.417 2 I HN 0.583 8.690 8.210 -0.173 0.000 0.602 3 Y N 1.311 121.587 120.300 -0.041 0.000 3.420 3 Y HA -0.084 4.704 4.550 0.250 -0.089 0.232 3 Y C -2.786 173.214 175.900 0.167 0.000 0.868 3 Y CA -1.214 56.944 58.100 0.097 0.000 1.222 3 Y CB -0.507 37.973 38.460 0.034 0.000 1.284 3 Y HN 0.062 8.475 8.280 0.222 0.000 0.693 4 Y N 1.298 121.635 120.300 0.060 0.000 2.914 4 Y HA -0.306 4.185 4.550 -0.100 0.000 0.348 4 Y C -0.132 175.700 175.900 -0.112 0.000 1.278 4 Y CA 2.318 60.389 58.100 -0.048 0.000 1.491 4 Y CB 0.747 39.213 38.460 0.011 0.000 1.334 4 Y HN -0.479 8.055 8.280 0.423 0.000 0.650 5 K N -0.479 119.883 120.400 -0.064 0.000 2.938 5 K HA 0.063 4.415 4.320 0.053 0.000 0.222 5 K C -1.693 174.868 176.600 -0.066 0.000 1.423 5 K CA -0.312 55.936 56.287 -0.064 0.000 0.796 5 K CB 0.470 32.835 32.500 -0.226 0.000 1.293 5 K HN 0.272 8.389 8.250 -0.223 0.000 0.501 6 D N 0.545 120.972 120.400 0.045 0.000 2.940 6 D HA -0.028 4.618 4.640 0.010 0.000 0.304 6 D C -1.023 175.344 176.300 0.112 0.000 1.255 6 D CA 0.551 54.566 54.000 0.024 0.000 0.734 6 D CB 2.073 42.835 40.800 -0.064 0.000 1.261 6 D HN 0.185 8.663 8.370 0.180 0.000 0.436 7 G N 0.938 109.781 108.800 0.071 0.000 2.359 7 G HA2 -0.277 3.715 3.960 0.053 0.000 0.298 7 G HA3 -0.277 3.757 3.960 0.123 0.000 0.298 7 G C -0.463 174.479 174.900 0.069 0.000 1.030 7 G CA 0.732 45.881 45.100 0.082 0.000 1.149 7 G HN 0.243 8.553 8.290 0.034 0.000 0.512 8 E N -4.891 115.337 120.200 0.047 0.000 2.405 8 E HA -0.503 3.865 4.350 0.031 0.000 0.240 8 E C -1.021 175.602 176.600 0.039 0.000 1.269 8 E CA 0.848 57.269 56.400 0.035 0.000 0.716 8 E CB -0.804 28.910 29.700 0.023 0.000 1.228 8 E HN 0.349 8.732 8.360 0.038 0.000 0.393 9 A N -3.295 119.563 122.820 0.065 0.000 2.564 9 A HA 0.372 4.714 4.320 0.038 0.000 0.291 9 A C -2.782 174.878 177.584 0.125 0.000 1.102 9 A CA -0.214 51.859 52.037 0.059 0.000 0.660 9 A CB 2.297 21.302 19.000 0.010 0.000 1.283 9 A HN -0.448 7.624 8.150 0.087 0.130 0.430 10 L N -6.272 115.013 121.223 0.104 0.000 2.838 10 L HA 0.473 5.018 4.340 0.341 0.000 0.266 10 L C -2.569 174.384 176.870 0.139 0.000 1.040 10 L CA -1.169 53.782 54.840 0.186 0.000 0.906 10 L CB 2.663 44.810 42.059 0.146 0.000 1.501 10 L HN -0.009 8.246 8.230 0.041 0.000 0.407 11 K N -1.321 119.227 120.400 0.246 0.000 2.711 11 K HA 0.171 4.597 4.320 0.176 0.000 0.294 11 K C -2.762 174.067 176.600 0.382 0.000 1.037 11 K CA 0.013 56.431 56.287 0.220 0.000 0.858 11 K CB 3.431 35.972 32.500 0.069 0.000 1.521 11 K HN -0.114 8.222 8.250 0.334 0.115 0.386 12 Y N 0.000 120.395 120.300 0.158 0.000 2.660 12 Y HA 0.000 4.797 4.550 0.229 -0.110 0.201 12 Y CA 0.000 58.201 58.100 0.169 0.000 1.940 12 Y CB 0.000 38.559 38.460 0.164 0.000 1.050 12 Y HN 0.000 8.448 8.280 0.280 0.000 0.758