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 1uao_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYDPETGTWG 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 4.074 3.960 0.190 0.000 0.244 1 G C 0.000 175.101 174.900 0.336 0.000 0.946 1 G CA 0.000 45.251 45.100 0.252 0.000 0.502 2 Y N 1.713 122.146 120.300 0.222 0.000 2.613 2 Y HA -0.134 4.372 4.550 -0.072 0.000 0.354 2 Y C -1.275 174.558 175.900 -0.112 0.000 1.063 2 Y CA -0.169 57.887 58.100 -0.074 0.000 1.384 2 Y CB 0.348 38.544 38.460 -0.439 0.000 1.199 2 Y HN 0.106 8.653 8.280 0.445 0.000 0.517 3 D N 8.700 128.833 120.400 -0.444 0.000 2.358 3 D HA 0.152 4.698 4.640 -0.157 0.000 0.258 3 D C -0.778 175.213 176.300 -0.514 0.000 1.223 3 D CA -2.305 51.496 54.000 -0.331 0.000 0.886 3 D CB 2.002 42.664 40.800 -0.230 0.000 1.120 3 D HN -0.194 7.936 8.370 -0.399 0.000 0.482 4 P HA -0.051 4.307 4.420 -0.102 0.000 0.236 4 P C -0.152 177.079 177.300 -0.115 0.000 1.177 4 P CA 1.106 64.141 63.100 -0.109 0.000 0.773 4 P CB -0.063 31.659 31.700 0.038 0.000 0.878 5 E N -1.594 118.531 120.200 -0.125 0.000 2.110 5 E HA -0.208 4.105 4.350 -0.061 0.000 0.193 5 E C 0.426 176.964 176.600 -0.104 0.000 0.988 5 E CA 2.509 58.855 56.400 -0.089 0.000 0.804 5 E CB -0.112 29.541 29.700 -0.077 0.000 0.745 5 E HN 0.155 8.618 8.360 -0.138 -0.186 0.458 6 T N -5.996 108.462 114.554 -0.160 0.000 2.990 6 T HA 0.033 4.324 4.350 -0.098 0.000 0.249 6 T C 0.916 175.510 174.700 -0.176 0.000 1.039 6 T CA -0.043 61.970 62.100 -0.145 0.000 1.036 6 T CB 2.130 70.910 68.868 -0.146 0.000 0.994 6 T HN -0.687 7.540 8.240 -0.217 -0.117 0.489 7 G N 4.147 112.770 108.800 -0.294 0.000 2.164 7 G HA2 -0.292 3.587 3.960 -0.136 0.000 0.212 7 G HA3 -0.292 3.627 3.960 -0.069 0.000 0.212 7 G C -1.254 173.393 174.900 -0.421 0.000 1.031 7 G CA 0.062 45.025 45.100 -0.230 0.000 0.730 7 G HN -0.369 7.621 8.290 -0.375 0.075 0.501 8 T N -3.664 110.322 114.554 -0.946 0.000 2.749 8 T HA 0.101 4.073 4.350 -0.631 0.000 0.310 8 T C -2.167 172.001 174.700 -0.886 0.000 1.496 8 T CA -1.716 59.918 62.100 -0.777 0.000 1.006 8 T CB 2.000 70.716 68.868 -0.252 0.000 1.457 8 T HN -0.415 7.225 8.240 -0.999 0.000 0.497 9 W N 0.502 121.719 121.300 -0.139 0.000 2.655 9 W HA 0.014 4.773 4.660 -0.087 -0.151 0.333 9 W C 1.058 177.526 176.519 -0.086 0.000 1.382 9 W CA -0.505 56.804 57.345 -0.060 0.000 1.398 9 W CB -1.152 28.348 29.460 0.066 0.000 1.481 9 W HN 0.235 8.080 8.180 -0.559 0.000 0.526 10 G N 0.000 108.820 108.800 0.034 0.000 5.446 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 10 G CA 0.000 45.108 45.100 0.014 0.000 0.502 10 G HN 0.000 8.269 8.290 -0.035 0.000 0.925