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 1ale_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALDKLKEFGN TLEDKARE 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 A HA 0.000 4.324 4.320 0.006 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 L N -2.139 119.087 121.223 0.005 0.000 3.737 2 L HA -0.329 4.012 4.340 0.001 0.000 0.418 2 L C -0.762 176.116 176.870 0.013 0.000 1.216 2 L CA 0.114 54.957 54.840 0.004 0.000 0.915 2 L CB -0.640 41.419 42.059 -0.000 0.000 1.834 2 L HN 0.144 8.376 8.230 0.003 0.000 0.943 3 D N -0.716 119.694 120.400 0.017 0.000 2.323 3 D HA -0.203 4.453 4.640 0.026 0.000 0.209 3 D C 1.648 177.972 176.300 0.039 0.000 0.973 3 D CA 1.778 55.793 54.000 0.025 0.000 0.874 3 D CB 0.121 40.934 40.800 0.021 0.000 0.930 3 D HN 0.295 8.667 8.370 0.013 0.006 0.521 4 K N -0.708 119.714 120.400 0.038 0.000 2.167 4 K HA -0.082 4.282 4.320 0.072 0.000 0.203 4 K C 1.565 178.216 176.600 0.085 0.000 1.052 4 K CA 1.923 58.245 56.287 0.059 0.000 0.956 4 K CB -0.409 32.114 32.500 0.039 0.000 0.735 4 K HN 0.049 8.267 8.250 0.024 0.047 0.451 5 L N -1.689 119.558 121.223 0.041 0.000 2.162 5 L HA -0.068 4.267 4.340 -0.008 0.000 0.205 5 L C 1.791 178.712 176.870 0.085 0.000 1.086 5 L CA 1.809 56.661 54.840 0.020 0.000 0.778 5 L CB -0.572 41.463 42.059 -0.039 0.000 0.928 5 L HN -0.342 7.883 8.230 0.022 0.018 0.446 6 K N -1.482 118.958 120.400 0.066 0.000 2.103 6 K HA -0.350 4.010 4.320 0.065 0.000 0.204 6 K C 2.428 179.081 176.600 0.087 0.000 1.052 6 K CA 3.732 60.059 56.287 0.066 0.000 0.945 6 K CB -0.259 32.265 32.500 0.039 0.000 0.722 6 K HN -0.514 7.764 8.250 0.046 0.000 0.443 7 E N -1.560 118.694 120.200 0.089 0.000 2.204 7 E HA -0.278 4.103 4.350 0.051 0.000 0.194 7 E C 1.757 178.422 176.600 0.109 0.000 0.989 7 E CA 1.994 58.441 56.400 0.078 0.000 0.824 7 E CB -0.415 29.322 29.700 0.062 0.000 0.756 7 E HN -0.624 7.784 8.360 0.081 0.000 0.477 8 F N 0.017 119.967 119.950 -0.000 0.000 2.163 8 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 8 F C 1.051 176.851 175.800 -0.000 0.000 1.094 8 F CA 2.570 60.570 58.000 -0.000 0.000 1.290 8 F CB -0.074 38.926 39.000 -0.000 0.000 1.017 8 F HN -0.793 7.500 8.300 0.259 0.162 0.483 9 G N -3.149 105.834 108.800 0.305 0.000 2.509 9 G HA2 -0.387 3.717 3.960 0.240 0.000 0.218 9 G HA3 -0.387 3.668 3.960 0.158 0.000 0.218 9 G C 0.666 175.606 174.900 0.067 0.000 1.124 9 G CA 1.410 46.622 45.100 0.187 0.000 0.776 9 G HN -0.227 8.242 8.290 0.299 0.000 0.547 10 N N -0.336 118.388 118.700 0.039 0.000 2.409 10 N HA -0.086 4.827 4.740 0.008 -0.168 0.179 10 N C 1.244 176.732 175.510 -0.037 0.000 1.032 10 N CA 1.803 54.855 53.050 0.003 0.000 0.898 10 N CB 0.244 38.736 38.487 0.008 0.000 0.971 10 N HN -0.488 7.786 8.380 0.069 0.148 0.441 11 T N 3.400 117.901 114.554 -0.089 0.000 2.809 11 T HA -0.232 4.055 4.350 -0.105 0.000 0.260 11 T C 1.275 175.900 174.700 -0.126 0.000 1.039 11 T CA 4.229 66.242 62.100 -0.145 0.000 1.141 11 T CB 0.054 68.752 68.868 -0.283 0.000 0.869 11 T HN -0.592 7.447 8.240 -0.088 0.148 0.437 12 L N 0.916 122.064 121.223 -0.126 0.000 2.013 12 L HA -0.478 3.817 4.340 -0.076 0.000 0.212 12 L C 1.215 178.069 176.870 -0.027 0.000 1.073 12 L CA 3.557 58.362 54.840 -0.059 0.000 0.753 12 L CB -0.076 41.991 42.059 0.014 0.000 0.890 12 L HN -0.651 7.478 8.230 -0.168 0.000 0.432 13 E N -2.082 118.110 120.200 -0.014 0.000 2.031 13 E HA -0.395 3.955 4.350 0.000 0.000 0.193 13 E C 2.584 179.175 176.600 -0.015 0.000 0.994 13 E CA 3.285 59.682 56.400 -0.006 0.000 0.800 13 E CB -0.309 29.392 29.700 0.003 0.000 0.752 13 E HN -0.601 7.744 8.360 -0.012 0.008 0.447 14 D N -1.051 119.335 120.400 -0.023 0.000 2.239 14 D HA -0.265 4.364 4.640 -0.019 0.000 0.202 14 D C 1.934 178.218 176.300 -0.028 0.000 0.993 14 D CA 2.653 56.637 54.000 -0.026 0.000 0.874 14 D CB -0.358 40.422 40.800 -0.034 0.000 0.922 14 D HN -0.459 7.896 8.370 -0.025 0.000 0.464 15 K N -2.407 117.973 120.400 -0.033 0.000 1.991 15 K HA -0.209 4.090 4.320 -0.034 0.000 0.212 15 K C 0.638 177.226 176.600 -0.019 0.000 1.049 15 K CA 2.208 58.476 56.287 -0.030 0.000 0.932 15 K CB 0.443 32.924 32.500 -0.033 0.000 0.717 15 K HN -0.465 7.586 8.250 -0.038 0.175 0.441 16 A N -4.315 118.497 122.820 -0.013 0.000 2.992 16 A HA 0.203 4.518 4.320 -0.009 0.000 0.263 16 A C -0.548 177.032 177.584 -0.006 0.000 0.928 16 A CA -0.143 51.889 52.037 -0.008 0.000 1.061 16 A CB 0.331 19.328 19.000 -0.006 0.000 1.173 16 A HN -0.396 7.746 8.150 -0.013 0.000 0.482 17 R N 0.213 120.709 120.500 -0.007 0.000 2.087 17 R HA -0.085 4.253 4.340 -0.002 0.000 0.216 17 R C -0.893 175.404 176.300 -0.004 0.000 1.114 17 R CA 0.135 56.232 56.100 -0.004 0.000 1.002 17 R CB 0.869 31.166 30.300 -0.004 0.000 0.903 17 R HN 0.207 8.470 8.270 -0.010 0.000 0.445 18 E N 0.000 120.196 120.200 -0.006 0.000 0.000 18 E HA 0.000 4.346 4.350 -0.007 0.000 0.000 18 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 18 E CB 0.000 29.697 29.700 -0.005 0.000 0.000 18 E HN 0.000 8.355 8.360 -0.008 0.000 0.000