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 1e74_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcAW Ec 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.909 174.900 0.014 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 c N -1.450 117.160 118.600 0.016 0.000 2.491 2 c HA 0.220 4.798 4.570 0.014 0.000 0.277 2 c C 1.813 175.918 174.090 0.026 0.000 1.455 2 c CA -0.815 55.525 56.329 0.018 0.000 1.758 2 c CB -1.343 41.177 42.510 0.016 0.000 1.745 2 c HN 0.578 8.818 8.230 0.016 0.000 0.558 3 c N 2.341 120.959 118.600 0.030 0.000 2.409 3 c HA -0.313 4.286 4.570 0.049 0.000 0.284 3 c C 1.202 175.311 174.090 0.032 0.000 1.354 3 c CA 2.252 58.603 56.329 0.036 0.000 1.787 3 c CB -1.718 40.810 42.510 0.031 0.000 1.900 3 c HN 0.210 8.398 8.230 0.026 0.058 0.520 4 S N -2.323 113.391 115.700 0.024 0.000 2.603 4 S HA -0.129 4.354 4.470 0.021 0.000 0.229 4 S C -0.733 173.879 174.600 0.020 0.000 0.972 4 S CA 1.386 59.598 58.200 0.020 0.000 0.935 4 S CB 0.176 63.384 63.200 0.014 0.000 0.769 4 S HN -0.679 7.601 8.310 0.021 0.042 0.536 5 D N 0.820 121.234 120.400 0.023 0.000 2.408 5 D HA 0.386 5.036 4.640 0.017 0.000 0.243 5 D C -1.067 175.254 176.300 0.035 0.000 1.075 5 D CA -3.227 50.785 54.000 0.020 0.000 0.832 5 D CB 1.632 42.438 40.800 0.010 0.000 1.162 5 D HN -0.296 7.903 8.370 0.028 0.187 0.515 6 P HA -0.204 4.273 4.420 0.094 0.000 0.218 6 P C 1.207 178.548 177.300 0.069 0.000 1.148 6 P CA 1.851 64.994 63.100 0.071 0.000 0.822 6 P CB 0.416 32.155 31.700 0.064 0.000 0.784 7 R N -1.445 119.057 120.500 0.003 0.000 2.328 7 R HA -0.062 4.196 4.340 -0.137 0.000 0.200 7 R C 0.253 176.515 176.300 -0.064 0.000 0.983 7 R CA 1.475 57.531 56.100 -0.074 0.000 1.062 7 R CB -0.219 30.029 30.300 -0.087 0.000 0.956 7 R HN -0.301 8.246 8.270 0.002 -0.276 0.479 8 c N -2.660 115.947 118.600 0.011 0.000 3.365 8 c HA 0.350 4.935 4.570 0.025 0.000 0.266 8 c C -1.562 172.587 174.090 0.099 0.000 1.631 8 c CA -1.211 55.141 56.329 0.038 0.000 1.789 8 c CB 0.497 43.018 42.510 0.019 0.000 3.088 8 c HN 0.017 8.062 8.230 0.036 0.207 0.547 9 A N -0.258 122.654 122.820 0.154 0.000 2.275 9 A HA 0.102 4.489 4.320 0.112 0.000 0.212 9 A C 0.708 178.436 177.584 0.240 0.000 1.201 9 A CA 1.216 53.351 52.037 0.164 0.000 0.843 9 A CB -0.830 18.250 19.000 0.133 0.000 0.873 9 A HN -0.225 7.902 8.150 0.163 0.121 0.492 10 W N -1.414 119.886 121.300 -0.000 0.000 2.380 10 W HA -0.313 4.347 4.660 -0.000 0.000 0.317 10 W C 0.950 177.469 176.519 -0.000 0.000 1.196 10 W CA 2.262 59.607 57.345 -0.000 0.000 1.307 10 W CB -0.087 29.373 29.460 -0.000 0.000 1.157 10 W HN -0.186 8.192 8.180 0.438 0.065 0.483 11 E N -4.519 115.817 120.200 0.227 0.000 2.676 11 E HA -0.050 4.348 4.350 0.081 0.000 0.225 11 E C 0.283 176.935 176.600 0.085 0.000 0.944 11 E CA -0.330 56.142 56.400 0.122 0.000 1.156 11 E CB -0.878 28.896 29.700 0.123 0.000 1.117 11 E HN -0.380 8.138 8.360 0.264 0.000 0.523 12 c N 0.000 118.655 118.600 0.092 0.000 2.653 12 c HA 0.000 4.733 4.570 0.061 -0.126 0.325 12 c CA 0.000 56.366 56.329 0.062 0.000 1.963 12 c CB 0.000 42.543 42.510 0.056 0.000 2.134 12 c HN 0.000 8.308 8.230 0.130 0.000 0.568