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 3ds0_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 0.000 176.135 176.117 0.031 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 2 T N -0.451 114.128 114.554 0.043 0.000 2.938 2 T HA 0.497 4.848 4.350 0.002 0.000 0.285 2 T C 0.387 175.174 174.700 0.145 0.000 1.028 2 T CA -0.385 61.767 62.100 0.086 0.000 1.005 2 T CB 1.504 70.414 68.868 0.071 0.000 1.157 2 T HN 0.713 nan 8.240 nan 0.000 0.550 3 F N 0.976 120.938 119.950 0.018 0.000 2.171 3 F HA 0.058 4.585 4.527 0.001 0.000 0.300 3 F C 2.271 178.096 175.800 0.041 0.000 1.090 3 F CA 1.422 59.441 58.000 0.031 0.000 1.293 3 F CB -0.671 38.345 39.000 0.027 0.000 1.013 3 F HN 0.795 nan 8.300 nan 0.000 0.486 4 E N -0.138 120.031 120.200 -0.052 0.000 2.118 4 E HA -0.240 4.111 4.350 0.002 0.000 0.195 4 E C 1.796 178.332 176.600 -0.108 0.000 0.992 4 E CA 1.385 57.706 56.400 -0.133 0.000 0.804 4 E CB -0.254 29.425 29.700 -0.035 0.000 0.741 4 E HN 0.456 nan 8.360 nan 0.000 0.458 5 D N 0.619 120.991 120.400 -0.047 0.000 2.117 5 D HA -0.136 4.505 4.640 0.002 0.000 0.197 5 D C 2.083 178.365 176.300 -0.031 0.000 0.987 5 D CA 0.823 54.805 54.000 -0.031 0.000 0.829 5 D CB -0.165 40.622 40.800 -0.022 0.000 0.961 5 D HN 0.200 nan 8.370 nan 0.000 0.460 6 L N 0.248 121.451 121.223 -0.034 0.000 2.056 6 L HA -0.116 4.225 4.340 0.002 0.000 0.207 6 L C 2.596 179.493 176.870 0.044 0.000 1.078 6 L CA 0.584 55.458 54.840 0.056 0.000 0.749 6 L CB -0.409 41.745 42.059 0.158 0.000 0.901 6 L HN 0.014 nan 8.230 nan 0.000 0.433 7 L N -0.372 120.733 121.223 -0.195 0.000 2.042 7 L HA -0.242 4.099 4.340 0.002 0.000 0.210 7 L C 2.235 179.074 176.870 -0.051 0.000 1.076 7 L CA 1.159 55.891 54.840 -0.179 0.000 0.749 7 L CB -0.619 41.234 42.059 -0.342 0.000 0.893 7 L HN 0.273 nan 8.230 nan 0.000 0.432 8 D N -1.131 119.240 120.400 -0.048 0.000 2.117 8 D HA -0.215 4.426 4.640 0.002 0.000 0.198 8 D C 1.921 178.211 176.300 -0.016 0.000 0.982 8 D CA 1.181 55.165 54.000 -0.025 0.000 0.828 8 D CB -0.165 40.624 40.800 -0.019 0.000 0.967 8 D HN 0.288 nan 8.370 nan 0.000 0.464 9 Y N -0.250 119.948 120.300 -0.170 0.000 2.163 9 Y HA -0.215 4.337 4.550 0.002 0.000 0.288 9 Y C 1.631 177.325 175.900 -0.342 0.000 1.136 9 Y CA 1.581 59.495 58.100 -0.310 0.000 1.147 9 Y CB -0.235 37.935 38.460 -0.483 0.000 0.987 9 Y HN 0.014 nan 8.280 nan 0.000 0.509 10 Y N -0.748 119.601 120.300 0.083 0.000 2.478 10 Y HA 0.243 4.794 4.550 0.000 0.000 0.261 10 Y C 1.721 177.602 175.900 -0.032 0.000 1.127 10 Y CA -0.191 57.916 58.100 0.012 0.000 1.288 10 Y CB -0.043 38.465 38.460 0.080 0.000 1.084 10 Y HN 0.063 nan 8.280 nan 0.000 0.530 11 G N 0.177 109.024 108.800 0.078 0.000 2.714 11 G HA2 0.316 4.277 3.960 0.002 0.000 0.197 11 G HA3 0.316 4.277 3.960 0.002 0.000 0.197 11 G C -1.671 173.224 174.900 -0.009 0.000 1.449 11 G CA -0.740 44.378 45.100 0.029 0.000 1.065 11 G HN -0.044 nan 8.290 nan 0.000 0.575 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 12 P CB 0.000 31.693 31.700 -0.012 0.000 0.726