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 1odp_1_A DATA FIRST_RESID 1 DATA SEQUENCE YSDELRQRLA ARLEALKENG 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 S N 2.394 117.838 115.700 -0.426 0.000 2.969 2 S HA -0.246 4.013 4.470 -0.351 0.000 0.856 2 S C 0.130 174.846 174.600 0.194 0.000 0.942 2 S CA -0.201 57.891 58.200 -0.179 0.000 1.387 2 S CB 0.835 63.994 63.200 -0.069 0.000 0.992 2 S HN -0.302 7.231 8.310 -1.295 0.000 0.268 3 D N 3.751 124.266 120.400 0.190 0.000 2.242 3 D HA -0.390 4.525 4.640 0.458 0.000 0.190 3 D C 1.095 177.498 176.300 0.173 0.000 1.012 3 D CA 3.298 57.456 54.000 0.265 0.000 0.875 3 D CB 0.057 40.937 40.800 0.133 0.000 0.922 3 D HN 0.509 8.889 8.370 0.017 0.000 0.448 4 E N -1.843 118.423 120.200 0.110 0.000 2.072 4 E HA -0.214 4.169 4.350 0.056 0.000 0.191 4 E C 2.118 178.759 176.600 0.068 0.000 0.985 4 E CA 2.215 58.656 56.400 0.069 0.000 0.801 4 E CB -0.399 29.328 29.700 0.045 0.000 0.750 4 E HN 0.143 8.525 8.360 0.095 0.035 0.452 5 L N -0.808 120.470 121.223 0.092 0.000 2.131 5 L HA -0.323 4.046 4.340 0.049 0.000 0.210 5 L C 2.424 179.326 176.870 0.054 0.000 1.092 5 L CA 2.733 57.618 54.840 0.074 0.000 0.759 5 L CB -0.223 41.891 42.059 0.092 0.000 0.903 5 L HN -0.400 7.902 8.230 0.120 0.000 0.435 6 R N -1.584 118.951 120.500 0.059 0.000 2.075 6 R HA -0.339 3.971 4.340 -0.049 0.000 0.232 6 R C 2.154 178.437 176.300 -0.028 0.000 1.126 6 R CA 2.960 59.039 56.100 -0.034 0.000 0.963 6 R CB -0.653 29.548 30.300 -0.165 0.000 0.858 6 R HN -0.545 7.785 8.270 0.136 0.022 0.435 7 Q N -1.596 118.202 119.800 -0.002 0.000 2.226 7 Q HA -0.288 4.043 4.340 -0.015 0.000 0.204 7 Q C 2.534 178.533 176.000 -0.001 0.000 0.975 7 Q CA 2.829 58.631 55.803 -0.003 0.000 0.866 7 Q CB -0.407 28.337 28.738 0.011 0.000 0.915 7 Q HN -0.618 7.586 8.270 0.024 0.081 0.440 8 R N -0.014 120.490 120.500 0.006 0.000 2.075 8 R HA -0.208 4.135 4.340 0.005 0.000 0.232 8 R C 2.388 178.688 176.300 -0.001 0.000 1.126 8 R CA 2.389 58.492 56.100 0.006 0.000 0.963 8 R CB -0.460 29.847 30.300 0.013 0.000 0.858 8 R HN -0.519 7.619 8.270 0.014 0.140 0.435 9 L N -2.212 119.007 121.223 -0.006 0.000 2.191 9 L HA -0.263 4.073 4.340 -0.007 0.000 0.212 9 L C 1.736 178.596 176.870 -0.016 0.000 1.103 9 L CA 2.525 57.358 54.840 -0.012 0.000 0.769 9 L CB -0.512 41.535 42.059 -0.021 0.000 0.908 9 L HN -0.613 7.524 8.230 -0.005 0.090 0.438 10 A N -1.349 121.459 122.820 -0.018 0.000 1.969 10 A HA -0.258 4.049 4.320 -0.021 0.000 0.218 10 A C 1.440 179.018 177.584 -0.011 0.000 1.169 10 A CA 3.047 55.074 52.037 -0.018 0.000 0.635 10 A CB -0.931 18.057 19.000 -0.021 0.000 0.810 10 A HN -0.329 7.683 8.150 -0.019 0.127 0.445 11 A N -2.098 120.717 122.820 -0.007 0.000 2.014 11 A HA -0.189 4.129 4.320 -0.005 0.000 0.218 11 A C 1.977 179.559 177.584 -0.004 0.000 1.163 11 A CA 2.540 54.575 52.037 -0.004 0.000 0.652 11 A CB -0.688 18.311 19.000 -0.001 0.000 0.808 11 A HN -0.648 7.352 8.150 -0.007 0.146 0.449 12 R N -0.761 119.735 120.500 -0.005 0.000 2.057 12 R HA -0.224 4.114 4.340 -0.003 0.000 0.229 12 R C 1.877 178.173 176.300 -0.006 0.000 1.136 12 R CA 2.354 58.451 56.100 -0.005 0.000 0.952 12 R CB -0.246 30.051 30.300 -0.005 0.000 0.848 12 R HN -0.761 7.379 8.270 -0.006 0.127 0.430 13 L N -0.897 120.321 121.223 -0.009 0.000 2.137 13 L HA -0.381 3.954 4.340 -0.009 0.000 0.213 13 L C 1.370 178.236 176.870 -0.008 0.000 1.085 13 L CA 3.382 58.216 54.840 -0.009 0.000 0.760 13 L CB -0.315 41.736 42.059 -0.013 0.000 0.893 13 L HN -0.487 7.737 8.230 -0.010 0.000 0.434 14 E N -1.424 118.772 120.200 -0.007 0.000 2.072 14 E HA -0.383 3.964 4.350 -0.006 0.000 0.191 14 E C 1.832 178.429 176.600 -0.005 0.000 0.985 14 E CA 2.876 59.273 56.400 -0.006 0.000 0.801 14 E CB -0.184 29.513 29.700 -0.005 0.000 0.750 14 E HN -0.315 7.891 8.360 -0.007 0.150 0.452 15 A N -1.072 121.746 122.820 -0.004 0.000 1.969 15 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 15 A C 1.796 179.378 177.584 -0.003 0.000 1.169 15 A CA 2.641 54.676 52.037 -0.003 0.000 0.635 15 A CB -0.401 18.597 19.000 -0.003 0.000 0.810 15 A HN -0.597 7.455 8.150 -0.004 0.095 0.445 16 L N -4.310 116.911 121.223 -0.004 0.000 2.179 16 L HA -0.253 4.085 4.340 -0.003 0.000 0.208 16 L C 1.367 178.234 176.870 -0.004 0.000 1.096 16 L CA 1.654 56.492 54.840 -0.004 0.000 0.779 16 L CB 0.093 42.149 42.059 -0.005 0.000 0.922 16 L HN -0.621 7.493 8.230 -0.005 0.113 0.443 17 K N -3.913 116.484 120.400 -0.005 0.000 2.459 17 K HA -0.169 4.280 4.320 -0.005 -0.132 0.193 17 K C 0.845 177.443 176.600 -0.004 0.000 1.030 17 K CA 0.771 57.055 56.287 -0.005 0.000 1.026 17 K CB -0.652 31.844 32.500 -0.006 0.000 0.809 17 K HN -0.677 7.449 8.250 -0.005 0.122 0.504 18 E N 0.306 120.504 120.200 -0.003 0.000 2.017 18 E HA -0.371 3.977 4.350 -0.003 0.000 0.220 18 E C 1.331 177.929 176.600 -0.003 0.000 1.032 18 E CA 2.437 58.835 56.400 -0.003 0.000 0.888 18 E CB -0.164 29.535 29.700 -0.002 0.000 0.801 18 E HN -0.421 7.892 8.360 -0.004 0.045 0.503 19 N N -0.061 118.637 118.700 -0.002 0.000 2.006 19 N HA -0.124 4.614 4.740 -0.002 0.000 0.196 19 N C 0.747 176.255 175.510 -0.003 0.000 1.070 19 N CA 1.788 54.836 53.050 -0.002 0.000 0.859 19 N CB 0.386 38.872 38.487 -0.002 0.000 1.060 19 N HN 0.242 8.621 8.380 -0.002 0.000 0.424 20 G N 0.000 108.798 108.800 -0.003 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 20 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 20 G HN 0.000 8.288 8.290 -0.003 0.000 0.000