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 3ds4_1_T 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 0.000 176.133 176.117 0.027 0.000 1.063 1 I CA 0.000 61.300 61.300 0.000 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 2 T N -0.928 113.649 114.554 0.039 0.000 2.919 2 T HA 0.502 4.847 4.350 -0.009 0.000 0.282 2 T C 0.395 175.173 174.700 0.130 0.000 1.020 2 T CA -0.348 61.803 62.100 0.084 0.000 0.994 2 T CB 1.567 70.480 68.868 0.075 0.000 1.180 2 T HN 0.714 nan 8.240 nan 0.000 0.566 3 F N 0.907 120.870 119.950 0.023 0.000 2.186 3 F HA 0.079 4.597 4.527 -0.015 0.000 0.299 3 F C 2.262 178.090 175.800 0.047 0.000 1.090 3 F CA 1.460 59.482 58.000 0.037 0.000 1.307 3 F CB -0.513 38.505 39.000 0.030 0.000 1.019 3 F HN 0.779 nan 8.300 nan 0.000 0.489 4 E N -0.132 120.051 120.200 -0.028 0.000 2.110 4 E HA -0.213 4.131 4.350 -0.009 0.000 0.193 4 E C 1.816 178.352 176.600 -0.107 0.000 0.988 4 E CA 1.280 57.612 56.400 -0.114 0.000 0.804 4 E CB -0.244 29.451 29.700 -0.008 0.000 0.745 4 E HN 0.436 nan 8.360 nan 0.000 0.458 5 D N 0.814 121.184 120.400 -0.049 0.000 2.123 5 D HA -0.152 4.482 4.640 -0.009 0.000 0.196 5 D C 2.085 178.359 176.300 -0.043 0.000 0.992 5 D CA 0.888 54.867 54.000 -0.035 0.000 0.833 5 D CB -0.153 40.633 40.800 -0.023 0.000 0.954 5 D HN 0.193 nan 8.370 nan 0.000 0.455 6 L N 0.295 121.481 121.223 -0.062 0.000 2.056 6 L HA -0.121 4.213 4.340 -0.009 0.000 0.207 6 L C 2.637 179.520 176.870 0.021 0.000 1.078 6 L CA 0.528 55.375 54.840 0.011 0.000 0.749 6 L CB -0.409 41.708 42.059 0.097 0.000 0.901 6 L HN 0.022 nan 8.230 nan 0.000 0.433 7 L N -0.261 120.822 121.223 -0.234 0.000 2.042 7 L HA -0.270 4.065 4.340 -0.009 0.000 0.210 7 L C 2.256 179.094 176.870 -0.053 0.000 1.076 7 L CA 1.269 55.988 54.840 -0.201 0.000 0.749 7 L CB -0.638 41.217 42.059 -0.340 0.000 0.893 7 L HN 0.301 nan 8.230 nan 0.000 0.432 8 D N -1.289 119.082 120.400 -0.048 0.000 2.178 8 D HA -0.218 4.417 4.640 -0.009 0.000 0.202 8 D C 1.872 178.168 176.300 -0.006 0.000 0.974 8 D CA 1.197 55.184 54.000 -0.022 0.000 0.841 8 D CB -0.111 40.678 40.800 -0.017 0.000 0.953 8 D HN 0.354 nan 8.370 nan 0.000 0.478 9 Y N -0.430 119.781 120.300 -0.149 0.000 2.184 9 Y HA -0.178 4.364 4.550 -0.012 0.000 0.290 9 Y C 1.789 177.532 175.900 -0.260 0.000 1.129 9 Y CA 1.503 59.448 58.100 -0.258 0.000 1.144 9 Y CB -0.204 38.001 38.460 -0.425 0.000 0.995 9 Y HN -0.037 nan 8.280 nan 0.000 0.513 10 Y N -0.211 120.142 120.300 0.088 0.000 2.436 10 Y HA 0.287 4.842 4.550 0.008 0.000 0.288 10 Y C 1.585 177.464 175.900 -0.036 0.000 1.112 10 Y CA 0.227 58.341 58.100 0.022 0.000 1.220 10 Y CB -0.066 38.452 38.460 0.096 0.000 1.073 10 Y HN 0.217 nan 8.280 nan 0.000 0.552 11 G N 0.921 109.789 108.800 0.113 0.000 2.796 11 G HA2 -0.219 3.735 3.960 -0.009 0.000 0.226 11 G HA3 -0.219 3.735 3.960 -0.009 0.000 0.226 11 G C -2.399 172.537 174.900 0.060 0.000 1.381 11 G CA -0.919 44.212 45.100 0.052 0.000 0.867 11 G HN 0.145 nan 8.290 nan 0.000 0.552 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.116 63.100 0.026 0.000 0.800 12 P CB 0.000 31.712 31.700 0.019 0.000 0.726