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 3l6y_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 54.001 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 0.878 121.078 120.200 0.001 0.000 2.151 759 E HA 0.316 4.666 4.350 0.000 0.000 0.275 759 E C -0.963 175.638 176.600 0.001 0.000 0.936 759 E CA -0.308 56.093 56.400 0.001 0.000 0.777 759 E CB 0.972 30.673 29.700 0.001 0.000 1.108 759 E HN 0.199 nan 8.360 nan 0.000 0.401 760 E N 3.588 123.789 120.200 0.002 0.000 1.979 760 E HA 0.127 4.477 4.350 0.000 0.000 0.285 760 E C 0.851 177.453 176.600 0.002 0.000 1.188 760 E CA -0.213 56.188 56.400 0.002 0.000 1.214 760 E CB 0.619 30.320 29.700 0.002 0.000 1.210 760 E HN 0.786 nan 8.360 nan 0.000 0.477 761 G N 1.728 110.529 108.800 0.002 0.000 2.559 761 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 761 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 761 G C 1.334 176.235 174.900 0.003 0.000 1.126 761 G CA 0.429 45.531 45.100 0.003 0.000 0.778 761 G HN 0.546 nan 8.290 nan 0.000 0.543 762 G N 0.380 109.182 108.800 0.003 0.000 2.422 762 G HA2 0.304 4.264 3.960 0.000 0.000 0.218 762 G HA3 0.304 4.264 3.960 0.000 0.000 0.218 762 G C 1.296 176.199 174.900 0.004 0.000 1.140 762 G CA 0.665 45.767 45.100 0.004 0.000 0.775 762 G HN 1.220 nan 8.290 nan 0.000 0.545 763 G N 0.291 109.093 108.800 0.004 0.000 2.633 763 G HA2 -0.114 3.846 3.960 0.000 0.000 0.263 763 G HA3 -0.114 3.846 3.960 0.000 0.000 0.263 763 G C -0.122 174.781 174.900 0.006 0.000 1.310 763 G CA 0.405 45.508 45.100 0.005 0.000 0.914 763 G HN 1.140 nan 8.290 nan 0.000 0.569 764 E N -0.698 119.507 120.200 0.007 0.000 2.367 764 E HA 0.720 5.070 4.350 0.000 0.000 0.273 764 E C -0.999 175.608 176.600 0.012 0.000 0.903 764 E CA -0.974 55.431 56.400 0.009 0.000 0.764 764 E CB 2.205 31.910 29.700 0.008 0.000 1.252 764 E HN 0.703 nan 8.360 nan 0.000 0.446 765 E N 0.903 121.112 120.200 0.015 0.000 2.312 765 E HA 0.265 4.615 4.350 0.000 0.000 0.267 765 E C -1.116 175.501 176.600 0.028 0.000 0.894 765 E CA -1.005 55.407 56.400 0.020 0.000 0.773 765 E CB 1.793 31.506 29.700 0.020 0.000 1.241 765 E HN 0.433 nan 8.360 nan 0.000 0.432 766 D N 0.707 121.128 120.400 0.034 0.000 2.372 766 D HA 0.117 4.758 4.640 0.000 0.000 0.243 766 D C -0.689 175.652 176.300 0.068 0.000 1.297 766 D CA 0.362 54.394 54.000 0.053 0.000 0.958 766 D CB 0.814 41.648 40.800 0.056 0.000 1.114 766 D HN 0.235 nan 8.370 nan 0.000 0.496 767 Q N 0.236 120.104 119.800 0.113 0.000 2.472 767 Q HA 0.310 4.650 4.340 0.000 0.000 0.281 767 Q C -1.993 174.145 176.000 0.229 0.000 0.997 767 Q CA -0.659 55.226 55.803 0.137 0.000 0.828 767 Q CB 1.591 30.404 28.738 0.126 0.000 1.443 767 Q HN 0.237 nan 8.270 nan 0.000 0.390 768 D N 1.800 122.285 120.400 0.143 0.000 2.268 768 D HA 0.708 5.349 4.640 0.000 0.000 0.249 768 D C -0.670 175.713 176.300 0.140 0.000 1.008 768 D CA 0.189 54.199 54.000 0.017 0.000 0.939 768 D CB 0.885 41.637 40.800 -0.079 0.000 1.170 768 D HN 0.435 nan 8.370 nan 0.000 0.468 769 F N -1.377 118.575 119.950 0.002 0.000 2.719 769 F HA 0.326 4.853 4.527 0.000 0.000 0.309 769 F C -1.104 174.698 175.800 0.002 0.000 1.138 769 F CA -1.200 56.803 58.000 0.004 0.000 0.943 769 F CB 1.148 40.150 39.000 0.004 0.000 1.304 769 F HN -0.075 nan 8.300 nan 0.000 0.445 770 D N 2.233 122.739 120.400 0.176 0.000 2.454 770 D HA 0.234 4.875 4.640 0.000 0.000 0.225 770 D C 0.670 177.087 176.300 0.196 0.000 1.081 770 D CA -0.272 53.791 54.000 0.106 0.000 0.864 770 D CB 1.403 42.237 40.800 0.056 0.000 1.040 770 D HN 0.611 nan 8.370 nan 0.000 0.517 771 L N 3.452 124.822 121.223 0.245 0.000 2.129 771 L HA -0.166 4.174 4.340 0.000 0.000 0.212 771 L C 2.243 179.152 176.870 0.064 0.000 1.087 771 L CA 1.781 56.741 54.840 0.201 0.000 0.757 771 L CB -0.986 41.193 42.059 0.200 0.000 0.896 771 L HN 0.525 nan 8.230 nan 0.000 0.434 772 S N -2.090 113.626 115.700 0.027 0.000 2.603 772 S HA -0.087 4.384 4.470 0.000 0.000 0.229 772 S C 1.395 175.967 174.600 -0.048 0.000 0.972 772 S CA 0.325 58.495 58.200 -0.051 0.000 0.935 772 S CB -0.278 62.902 63.200 -0.033 0.000 0.769 772 S HN 0.635 nan 8.310 nan 0.000 0.536 773 Q N 0.242 120.075 119.800 0.056 0.000 2.247 773 Q HA 0.341 4.681 4.340 0.000 0.000 0.211 773 Q C -0.237 175.922 176.000 0.265 0.000 0.861 773 Q CA -0.076 55.829 55.803 0.171 0.000 0.949 773 Q CB 0.261 29.076 28.738 0.128 0.000 1.115 773 Q HN 0.550 nan 8.270 nan 0.000 0.507 774 L N 3.878 125.190 121.223 0.149 0.000 2.454 774 L HA 0.163 4.503 4.340 0.000 0.000 0.284 774 L C -0.207 176.820 176.870 0.262 0.000 1.139 774 L CA 0.062 54.993 54.840 0.151 0.000 0.911 774 L CB -0.681 41.414 42.059 0.060 0.000 1.262 774 L HN 0.295 nan 8.230 nan 0.000 0.453 775 H N 0.000 119.076 119.070 0.010 0.000 0.000 775 H HA 0.000 4.556 4.556 0.000 0.000 0.000 775 H CA 0.000 56.052 56.048 0.007 0.000 0.000 775 H CB 0.000 29.767 29.762 0.009 0.000 0.000 775 H HN 0.000 nan 8.280 nan 0.000 0.000