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 2g30_1_P DATA FIRST_RESID 1 DATA SEQUENCE DDGLDEAFSR LAQSRT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.804 40.800 0.008 0.000 0.688 2 D N -0.251 120.166 120.400 0.028 0.000 2.349 2 D HA 0.370 5.010 4.640 0.000 0.000 0.224 2 D C 1.805 178.132 176.300 0.044 0.000 1.029 2 D CA 1.671 55.693 54.000 0.036 0.000 0.879 2 D CB 0.262 41.091 40.800 0.047 0.000 0.906 2 D HN 1.689 nan 8.370 nan 0.000 0.528 3 G N 0.394 109.220 108.800 0.043 0.000 2.179 3 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 3 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 3 G C 0.860 175.797 174.900 0.063 0.000 0.977 3 G CA 0.440 45.566 45.100 0.043 0.000 0.641 3 G HN 0.443 nan 8.290 nan 0.000 0.533 4 L N 0.526 121.809 121.223 0.100 0.000 2.591 4 L HA 0.186 4.526 4.340 0.000 0.000 0.228 4 L C 1.987 179.007 176.870 0.251 0.000 1.133 4 L CA 0.244 55.177 54.840 0.155 0.000 0.880 4 L CB -0.082 42.112 42.059 0.225 0.000 1.033 4 L HN 0.049 nan 8.230 nan 0.000 0.450 5 D N 0.699 121.206 120.400 0.177 0.000 2.117 5 D HA -0.226 4.414 4.640 0.000 0.000 0.197 5 D C 1.910 178.304 176.300 0.156 0.000 0.987 5 D CA 1.242 55.344 54.000 0.170 0.000 0.829 5 D CB 0.241 41.087 40.800 0.077 0.000 0.961 5 D HN 0.353 nan 8.370 nan 0.000 0.460 6 E N 0.209 120.466 120.200 0.095 0.000 2.110 6 E HA -0.133 4.218 4.350 0.000 0.000 0.193 6 E C 2.002 178.630 176.600 0.046 0.000 0.988 6 E CA 1.037 57.473 56.400 0.060 0.000 0.804 6 E CB 0.031 29.751 29.700 0.034 0.000 0.745 6 E HN 0.202 nan 8.360 nan 0.000 0.458 7 A N -0.112 122.724 122.820 0.026 0.000 1.898 7 A HA -0.137 4.183 4.320 0.000 0.000 0.216 7 A C 1.851 179.369 177.584 -0.111 0.000 1.181 7 A CA 0.994 52.988 52.037 -0.072 0.000 0.620 7 A CB -0.706 18.204 19.000 -0.150 0.000 0.819 7 A HN 0.283 nan 8.150 nan 0.000 0.442 8 F N 1.391 121.341 119.950 -0.000 0.000 2.234 8 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 8 F C 2.815 178.615 175.800 -0.000 0.000 1.087 8 F CA 1.633 59.633 58.000 -0.000 0.000 1.340 8 F CB -0.153 38.847 39.000 -0.000 0.000 1.031 8 F HN 0.270 nan 8.300 nan 0.000 0.500 9 S N -0.014 115.782 115.700 0.161 0.000 2.402 9 S HA -0.125 4.345 4.470 0.000 0.000 0.229 9 S C 1.923 176.553 174.600 0.051 0.000 1.021 9 S CA 0.672 58.927 58.200 0.092 0.000 0.974 9 S CB -0.454 62.786 63.200 0.066 0.000 0.800 9 S HN 0.360 nan 8.310 nan 0.000 0.484 10 R N 0.423 120.939 120.500 0.027 0.000 2.092 10 R HA 0.085 4.425 4.340 0.000 0.000 0.231 10 R C 2.325 178.622 176.300 -0.005 0.000 1.119 10 R CA 1.050 57.151 56.100 0.002 0.000 0.970 10 R CB -0.589 29.701 30.300 -0.016 0.000 0.864 10 R HN 0.354 nan 8.270 nan 0.000 0.440 11 L N 0.828 122.043 121.223 -0.015 0.000 2.017 11 L HA -0.068 4.272 4.340 0.000 0.000 0.208 11 L C 2.230 179.110 176.870 0.018 0.000 1.073 11 L CA 1.971 56.800 54.840 -0.019 0.000 0.745 11 L CB -0.697 41.330 42.059 -0.054 0.000 0.894 11 L HN 0.085 nan 8.230 nan 0.000 0.432 12 A N -1.186 121.663 122.820 0.047 0.000 1.877 12 A HA -0.223 4.097 4.320 0.000 0.000 0.216 12 A C 2.226 179.827 177.584 0.028 0.000 1.186 12 A CA 1.608 53.673 52.037 0.048 0.000 0.620 12 A CB -0.664 18.373 19.000 0.063 0.000 0.822 12 A HN 0.590 nan 8.150 nan 0.000 0.443 13 Q N 0.288 120.102 119.800 0.024 0.000 2.096 13 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 13 Q C 2.525 178.531 176.000 0.009 0.000 0.982 13 Q CA 2.037 57.849 55.803 0.015 0.000 0.850 13 Q CB -0.602 28.143 28.738 0.012 0.000 0.901 13 Q HN 0.824 nan 8.270 nan 0.000 0.422 14 S N -0.347 115.356 115.700 0.005 0.000 2.474 14 S HA -0.073 4.397 4.470 0.000 0.000 0.235 14 S C 1.542 176.144 174.600 0.003 0.000 0.997 14 S CA 0.691 58.892 58.200 0.001 0.000 0.949 14 S CB -0.033 63.163 63.200 -0.006 0.000 0.766 14 S HN 0.307 nan 8.310 nan 0.000 0.517 15 R N 0.411 120.915 120.500 0.007 0.000 2.397 15 R HA 0.264 4.604 4.340 0.000 0.000 0.241 15 R C 0.171 176.477 176.300 0.009 0.000 0.914 15 R CA 0.198 56.303 56.100 0.009 0.000 1.071 15 R CB 0.381 30.689 30.300 0.012 0.000 1.116 15 R HN 0.316 nan 8.270 nan 0.000 0.524 16 T N 0.000 114.560 114.554 0.010 0.000 3.816 16 T HA 0.000 4.350 4.350 0.000 0.000 0.228 16 T CA 0.000 62.105 62.100 0.009 0.000 1.349 16 T CB 0.000 68.874 68.868 0.011 0.000 0.612 16 T HN 0.000 nan 8.240 nan 0.000 0.658