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 1awh_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.999 174.990 0.015 0.000 1.270 1 C CA 0.000 59.026 59.018 0.012 0.000 1.963 1 C CB 0.000 27.746 27.740 0.009 0.000 2.134 2 G N 0.391 109.201 108.800 0.016 0.000 2.205 2 G HA2 -0.235 3.725 3.960 0.000 0.000 0.269 2 G HA3 -0.235 3.725 3.960 0.000 0.000 0.269 2 G C -0.252 174.664 174.900 0.026 0.000 0.977 2 G CA 0.868 45.978 45.100 0.017 0.000 0.652 2 G HN 1.294 nan 8.290 nan 0.000 0.539 3 L N 0.987 122.229 121.223 0.032 0.000 2.272 3 L HA 0.428 4.768 4.340 0.000 0.000 0.284 3 L C 0.892 177.799 176.870 0.061 0.000 1.045 3 L CA -0.778 54.088 54.840 0.043 0.000 0.842 3 L CB 1.003 43.081 42.059 0.032 0.000 1.224 3 L HN 0.086 nan 8.230 nan 0.000 0.430 4 R N 4.269 124.828 120.500 0.098 0.000 2.296 4 R HA 0.140 4.480 4.340 0.000 0.000 0.323 4 R C -1.510 174.850 176.300 0.100 0.000 1.067 4 R CA -1.606 54.576 56.100 0.136 0.000 0.946 4 R CB 0.476 30.944 30.300 0.281 0.000 0.991 4 R HN 0.306 nan 8.270 nan 0.000 0.448 5 P HA -0.245 nan 4.420 nan 0.000 0.219 5 P C 0.721 177.991 177.300 -0.050 0.000 1.151 5 P CA 1.434 64.535 63.100 0.001 0.000 0.850 5 P CB 0.218 31.916 31.700 -0.003 0.000 0.784 6 L N -4.768 116.396 121.223 -0.099 0.000 2.616 6 L HA 0.181 4.521 4.340 0.000 0.000 0.229 6 L C 1.102 177.575 176.870 -0.661 0.000 1.110 6 L CA 0.404 55.044 54.840 -0.334 0.000 0.884 6 L CB 0.170 42.016 42.059 -0.355 0.000 1.115 6 L HN -0.125 nan 8.230 nan 0.000 0.481 7 F N -1.824 118.126 119.950 -0.000 0.000 1.963 7 F HA 0.191 4.718 4.527 -0.000 0.000 0.218 7 F C 1.961 177.761 175.800 -0.000 0.000 1.249 7 F CA -0.411 57.589 58.000 -0.000 0.000 1.294 7 F CB -0.503 38.497 39.000 -0.000 0.000 1.877 7 F HN -0.346 nan 8.300 nan 0.000 0.210 8 E N 1.237 121.571 120.200 0.225 0.000 2.037 8 E HA -0.265 4.085 4.350 0.000 0.000 0.214 8 E C 1.837 178.474 176.600 0.061 0.000 1.041 8 E CA 2.038 58.505 56.400 0.111 0.000 0.872 8 E CB -0.475 29.276 29.700 0.085 0.000 0.785 8 E HN 0.053 nan 8.360 nan 0.000 0.476 9 K N 0.478 120.906 120.400 0.045 0.000 2.066 9 K HA -0.233 4.087 4.320 0.000 0.000 0.221 9 K C 1.802 178.403 176.600 0.001 0.000 1.056 9 K CA 1.966 58.264 56.287 0.017 0.000 0.950 9 K CB -0.389 32.116 32.500 0.008 0.000 0.726 9 K HN -0.056 nan 8.250 nan 0.000 0.456 10 K N 0.437 120.825 120.400 -0.019 0.000 2.611 10 K HA 0.068 4.388 4.320 0.000 0.000 0.193 10 K C -0.279 176.310 176.600 -0.018 0.000 1.026 10 K CA 0.501 56.764 56.287 -0.040 0.000 1.063 10 K CB -0.239 32.200 32.500 -0.101 0.000 0.839 10 K HN 0.194 nan 8.250 nan 0.000 0.505 11 S N 0.004 115.711 115.700 0.011 0.000 3.559 11 S HA -0.170 4.300 4.470 0.000 0.000 0.369 11 S C -0.432 174.197 174.600 0.048 0.000 0.987 11 S CA 0.545 58.763 58.200 0.030 0.000 1.187 11 S CB -1.053 62.159 63.200 0.020 0.000 0.914 11 S HN 0.344 nan 8.310 nan 0.000 0.480 12 L N 0.398 121.673 121.223 0.086 0.000 2.350 12 L HA 0.706 5.046 4.340 0.000 0.000 0.260 12 L C 0.334 177.369 176.870 0.274 0.000 1.015 12 L CA -0.813 54.114 54.840 0.145 0.000 0.821 12 L CB 1.824 43.940 42.059 0.095 0.000 1.370 12 L HN 0.277 nan 8.230 nan 0.000 0.416 13 E N -0.078 120.259 120.200 0.229 0.000 2.538 13 E HA 0.361 4.711 4.350 0.000 0.000 0.232 13 E C -0.178 176.491 176.600 0.116 0.000 0.830 13 E CA -0.863 55.619 56.400 0.136 0.000 0.916 13 E CB 1.667 31.407 29.700 0.067 0.000 1.567 13 E HN 0.728 nan 8.360 nan 0.000 0.389 14 G N 1.517 110.315 108.800 -0.004 0.000 2.349 14 G HA2 -0.073 3.887 3.960 0.000 0.000 0.279 14 G HA3 -0.073 3.887 3.960 0.000 0.000 0.279 14 G C 0.001 174.899 174.900 -0.003 0.000 0.739 14 G CA 0.957 46.055 45.100 -0.003 0.000 1.132 14 G HN 0.322 nan 8.290 nan 0.000 0.306 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535