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 3l6x_1_B DATA FIRST_RESID 758 DATA SEQUENCE DEEGGGEEDQ DFDLSQLH 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 758 D HA 0.000 nan 4.640 nan 0.000 0.175 758 D C 0.000 176.301 176.300 0.001 0.000 2.045 758 D CA 0.000 54.000 54.000 0.001 0.000 0.868 758 D CB 0.000 40.800 40.800 0.001 0.000 0.688 759 E N 0.659 120.860 120.200 0.001 0.000 2.324 759 E HA 0.108 4.458 4.350 -0.000 0.000 0.271 759 E C -0.609 175.992 176.600 0.001 0.000 1.028 759 E CA 0.024 56.425 56.400 0.001 0.000 0.890 759 E CB 0.522 30.222 29.700 0.001 0.000 1.004 759 E HN 0.183 nan 8.360 nan 0.000 0.431 760 E N 3.600 123.801 120.200 0.001 0.000 1.964 760 E HA 0.124 4.474 4.350 -0.000 0.000 0.264 760 E C 0.662 177.263 176.600 0.002 0.000 1.120 760 E CA -0.246 56.155 56.400 0.002 0.000 1.061 760 E CB 0.834 30.535 29.700 0.002 0.000 1.190 760 E HN 0.765 nan 8.360 nan 0.000 0.459 761 G N 1.830 110.631 108.800 0.002 0.000 2.712 761 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.212 761 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.212 761 G C 1.329 176.231 174.900 0.003 0.000 1.142 761 G CA 0.356 45.458 45.100 0.002 0.000 0.789 761 G HN 0.547 nan 8.290 nan 0.000 0.535 762 G N 0.480 109.282 108.800 0.003 0.000 2.422 762 G HA2 0.302 4.262 3.960 -0.000 0.000 0.218 762 G HA3 0.302 4.262 3.960 -0.000 0.000 0.218 762 G C 1.231 176.133 174.900 0.004 0.000 1.146 762 G CA 0.778 45.880 45.100 0.003 0.000 0.769 762 G HN 1.390 nan 8.290 nan 0.000 0.547 763 G N -0.082 108.721 108.800 0.004 0.000 2.642 763 G HA2 0.003 3.963 3.960 -0.000 0.000 0.231 763 G HA3 0.003 3.963 3.960 -0.000 0.000 0.231 763 G C -0.254 174.650 174.900 0.006 0.000 1.338 763 G CA 0.233 45.336 45.100 0.005 0.000 0.883 763 G HN 1.260 nan 8.290 nan 0.000 0.570 764 E N -0.814 119.391 120.200 0.007 0.000 2.356 764 E HA 0.756 5.106 4.350 -0.000 0.000 0.275 764 E C -0.970 175.638 176.600 0.012 0.000 0.904 764 E CA -0.929 55.476 56.400 0.009 0.000 0.757 764 E CB 2.575 32.280 29.700 0.008 0.000 1.232 764 E HN 0.609 nan 8.360 nan 0.000 0.442 765 E N 1.008 121.217 120.200 0.016 0.000 2.288 765 E HA 0.193 4.543 4.350 -0.000 0.000 0.268 765 E C -1.269 175.349 176.600 0.030 0.000 0.885 765 E CA -0.928 55.484 56.400 0.020 0.000 0.767 765 E CB 1.974 31.686 29.700 0.020 0.000 1.220 765 E HN 0.462 nan 8.360 nan 0.000 0.427 766 D N 1.216 121.637 120.400 0.036 0.000 2.371 766 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 766 D C -0.783 175.558 176.300 0.068 0.000 1.218 766 D CA 0.319 54.352 54.000 0.055 0.000 0.945 766 D CB 1.009 41.841 40.800 0.054 0.000 1.137 766 D HN 0.165 nan 8.370 nan 0.000 0.464 767 Q N 0.568 120.436 119.800 0.114 0.000 2.418 767 Q HA 0.321 4.661 4.340 -0.000 0.000 0.282 767 Q C -1.728 174.386 176.000 0.190 0.000 1.044 767 Q CA -0.710 55.172 55.803 0.132 0.000 0.813 767 Q CB 1.626 30.442 28.738 0.131 0.000 1.428 767 Q HN 0.257 nan 8.270 nan 0.000 0.402 768 D N 1.589 122.045 120.400 0.093 0.000 2.340 768 D HA 0.658 5.298 4.640 -0.000 0.000 0.251 768 D C -0.502 175.852 176.300 0.092 0.000 1.080 768 D CA 0.280 54.249 54.000 -0.051 0.000 0.971 768 D CB 0.760 41.496 40.800 -0.107 0.000 1.137 768 D HN 0.451 nan 8.370 nan 0.000 0.475 769 F N -1.615 118.336 119.950 0.002 0.000 2.799 769 F HA 0.260 4.787 4.527 0.000 0.000 0.316 769 F C -1.378 174.425 175.800 0.005 0.000 1.155 769 F CA -1.219 56.783 58.000 0.002 0.000 0.916 769 F CB 1.021 40.022 39.000 0.002 0.000 1.294 769 F HN -0.053 nan 8.300 nan 0.000 0.447 770 D N 2.232 122.751 120.400 0.198 0.000 2.473 770 D HA 0.222 4.862 4.640 -0.000 0.000 0.226 770 D C 0.620 177.062 176.300 0.237 0.000 1.089 770 D CA -0.321 53.754 54.000 0.123 0.000 0.883 770 D CB 1.431 42.272 40.800 0.067 0.000 1.029 770 D HN 0.700 nan 8.370 nan 0.000 0.517 771 L N 3.736 125.153 121.223 0.322 0.000 2.189 771 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 771 L C 2.049 179.024 176.870 0.175 0.000 1.097 771 L CA 2.099 57.112 54.840 0.289 0.000 0.764 771 L CB -0.643 41.598 42.059 0.303 0.000 0.900 771 L HN 0.469 nan 8.230 nan 0.000 0.436 772 S N -2.195 113.593 115.700 0.146 0.000 2.489 772 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 772 S C 1.686 176.420 174.600 0.224 0.000 0.995 772 S CA 0.598 58.886 58.200 0.146 0.000 0.934 772 S CB -0.392 62.867 63.200 0.098 0.000 0.771 772 S HN 0.672 nan 8.310 nan 0.000 0.522 773 Q N 0.239 120.131 119.800 0.154 0.000 2.360 773 Q HA 0.354 4.694 4.340 -0.000 0.000 0.202 773 Q C -0.287 175.669 176.000 -0.074 0.000 0.915 773 Q CA 0.006 55.845 55.803 0.061 0.000 0.943 773 Q CB 0.098 28.846 28.738 0.017 0.000 1.064 773 Q HN 0.535 nan 8.270 nan 0.000 0.511 774 L N 2.354 123.618 121.223 0.068 0.000 2.389 774 L HA 0.256 4.596 4.340 -0.000 0.000 0.265 774 L C -0.584 176.331 176.870 0.075 0.000 1.167 774 L CA -0.283 54.562 54.840 0.008 0.000 1.045 774 L CB -0.615 41.462 42.059 0.030 0.000 1.351 774 L HN 0.308 nan 8.230 nan 0.000 0.419 775 H N 0.000 119.076 119.070 0.009 0.000 0.000 775 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 775 H CA 0.000 56.051 56.048 0.006 0.000 0.000 775 H CB 0.000 29.767 29.762 0.008 0.000 0.000 775 H HN 0.000 nan 8.280 nan 0.000 0.000