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 3ds3_1_D DATA FIRST_RESID 1 DATA SEQUENCE ITFEDLLDYY GP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.146 176.117 0.048 0.000 1.063 1 I CA 0.000 61.320 61.300 0.034 0.000 1.566 1 I CB 0.000 38.020 38.000 0.034 0.000 1.214 2 T N -2.244 112.347 114.554 0.062 0.000 2.864 2 T HA 0.595 4.945 4.350 0.000 0.000 0.289 2 T C 0.401 175.188 174.700 0.144 0.000 1.082 2 T CA -0.356 61.801 62.100 0.095 0.000 1.009 2 T CB 1.252 70.168 68.868 0.081 0.000 1.234 2 T HN 0.819 nan 8.240 nan 0.000 0.526 3 F N 1.184 121.146 119.950 0.022 0.000 2.202 3 F HA 0.050 4.577 4.527 0.000 0.000 0.301 3 F C 2.109 177.934 175.800 0.041 0.000 1.082 3 F CA 1.668 59.684 58.000 0.027 0.000 1.313 3 F CB -0.620 38.392 39.000 0.020 0.000 1.024 3 F HN 0.802 nan 8.300 nan 0.000 0.495 4 E N -0.251 119.909 120.200 -0.067 0.000 2.153 4 E HA -0.212 4.138 4.350 0.000 0.000 0.194 4 E C 1.713 178.243 176.600 -0.117 0.000 0.988 4 E CA 1.290 57.596 56.400 -0.156 0.000 0.811 4 E CB -0.213 29.466 29.700 -0.036 0.000 0.746 4 E HN 0.390 nan 8.360 nan 0.000 0.466 5 D N 0.281 120.658 120.400 -0.038 0.000 2.178 5 D HA -0.092 4.548 4.640 0.000 0.000 0.202 5 D C 1.795 178.117 176.300 0.035 0.000 0.974 5 D CA 0.754 54.760 54.000 0.010 0.000 0.841 5 D CB 0.046 40.868 40.800 0.035 0.000 0.953 5 D HN 0.176 nan 8.370 nan 0.000 0.478 6 L N -0.125 121.096 121.223 -0.003 0.000 2.179 6 L HA 0.017 4.357 4.340 0.000 0.000 0.208 6 L C 2.324 179.221 176.870 0.046 0.000 1.096 6 L CA 0.330 55.222 54.840 0.088 0.000 0.779 6 L CB -0.111 41.997 42.059 0.080 0.000 0.922 6 L HN 0.038 nan 8.230 nan 0.000 0.443 7 L N -0.366 120.731 121.223 -0.211 0.000 2.156 7 L HA -0.163 4.177 4.340 0.000 0.000 0.208 7 L C 1.933 178.760 176.870 -0.071 0.000 1.095 7 L CA 0.907 55.624 54.840 -0.205 0.000 0.770 7 L CB -0.429 41.387 42.059 -0.404 0.000 0.914 7 L HN 0.265 nan 8.230 nan 0.000 0.439 8 D N -1.167 119.203 120.400 -0.049 0.000 2.183 8 D HA -0.183 4.457 4.640 0.000 0.000 0.203 8 D C 1.796 178.078 176.300 -0.030 0.000 0.969 8 D CA 1.142 55.122 54.000 -0.034 0.000 0.842 8 D CB 0.074 40.860 40.800 -0.024 0.000 0.957 8 D HN 0.316 nan 8.370 nan 0.000 0.484 9 Y N -1.292 118.934 120.300 -0.123 0.000 2.343 9 Y HA -0.060 4.491 4.550 0.000 0.000 0.294 9 Y C 1.280 176.926 175.900 -0.422 0.000 1.122 9 Y CA 0.978 58.907 58.100 -0.285 0.000 1.173 9 Y CB 0.278 38.539 38.460 -0.332 0.000 1.077 9 Y HN -0.103 nan 8.280 nan 0.000 0.542 10 Y N -0.314 120.110 120.300 0.207 0.000 2.462 10 Y HA 0.409 4.960 4.550 0.000 0.000 0.253 10 Y C 0.987 176.917 175.900 0.049 0.000 1.095 10 Y CA 0.298 58.483 58.100 0.141 0.000 1.283 10 Y CB 0.808 39.342 38.460 0.123 0.000 1.138 10 Y HN 0.087 nan 8.280 nan 0.000 0.522 11 G N 1.618 110.494 108.800 0.126 0.000 2.712 11 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 11 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 11 G C -2.519 172.414 174.900 0.055 0.000 1.321 11 G CA -0.998 44.134 45.100 0.054 0.000 0.813 11 G HN 0.036 nan 8.290 nan 0.000 0.599 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.130 63.100 0.050 0.000 0.800 12 P CB 0.000 31.722 31.700 0.037 0.000 0.726