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 1dn2_1_E DATA FIRST_RESID 1 DATA SEQUENCE DcAWHLGELV WcT 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 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.038 54.000 0.062 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 c N -0.130 118.516 118.600 0.077 0.000 2.822 2 c HA 1.030 5.604 4.570 0.006 0.000 0.341 2 c C -0.188 173.907 174.090 0.009 0.000 1.301 2 c CA -0.300 56.013 56.329 -0.027 0.000 1.706 2 c CB 1.230 43.626 42.510 -0.190 0.000 2.178 2 c HN 0.860 nan 8.230 nan 0.000 0.481 3 A N 0.105 122.834 122.820 -0.152 0.000 2.371 3 A HA 0.848 5.172 4.320 0.006 0.000 0.311 3 A C -2.040 175.429 177.584 -0.192 0.000 1.068 3 A CA -0.291 51.737 52.037 -0.014 0.000 0.744 3 A CB 0.636 19.662 19.000 0.044 0.000 1.239 3 A HN 0.837 nan 8.150 nan 0.000 0.435 4 W N 0.357 121.713 121.300 0.093 0.000 2.785 4 W HA 0.564 5.228 4.660 0.007 0.000 0.333 4 W C -0.352 176.247 176.519 0.134 0.000 1.062 4 W CA -0.232 57.170 57.345 0.095 0.000 1.233 4 W CB 1.439 30.932 29.460 0.055 0.000 1.413 4 W HN 0.816 nan 8.180 nan 0.000 0.489 5 H N 3.227 122.433 119.070 0.228 0.000 2.638 5 H HA 0.409 4.967 4.556 0.004 0.000 0.303 5 H C 0.393 175.806 175.328 0.142 0.000 1.034 5 H CA -0.733 55.402 56.048 0.145 0.000 1.225 5 H CB 0.280 30.096 29.762 0.089 0.000 1.394 5 H HN 0.591 nan 8.280 nan 0.000 0.477 6 L N 4.724 125.812 121.223 -0.225 0.000 3.678 6 L HA -0.338 4.006 4.340 0.006 0.000 0.425 6 L C 1.304 178.154 176.870 -0.032 0.000 1.240 6 L CA 0.871 55.591 54.840 -0.201 0.000 0.876 6 L CB -1.693 40.144 42.059 -0.369 0.000 1.766 6 L HN 1.070 nan 8.230 nan 0.000 0.917 7 G N -1.514 107.332 108.800 0.077 0.000 2.299 7 G HA2 -0.278 3.686 3.960 0.006 0.000 0.237 7 G HA3 -0.278 3.686 3.960 0.006 0.000 0.237 7 G C 0.222 175.325 174.900 0.337 0.000 1.027 7 G CA 0.425 45.600 45.100 0.125 0.000 0.619 7 G HN 0.513 nan 8.290 nan 0.000 0.513 8 E N 0.463 120.827 120.200 0.273 0.000 2.338 8 E HA 0.432 4.785 4.350 0.006 0.000 0.272 8 E C 0.044 176.798 176.600 0.257 0.000 1.029 8 E CA -0.722 55.835 56.400 0.262 0.000 0.872 8 E CB 1.219 31.017 29.700 0.163 0.000 1.015 8 E HN 0.280 nan 8.360 nan 0.000 0.417 9 L N 4.727 125.983 121.223 0.054 0.000 2.410 9 L HA -0.010 4.334 4.340 0.006 0.000 0.273 9 L C 0.344 177.096 176.870 -0.197 0.000 1.144 9 L CA 0.493 55.078 54.840 -0.426 0.000 0.863 9 L CB 1.027 42.749 42.059 -0.563 0.000 1.140 9 L HN 0.470 nan 8.230 nan 0.000 0.463 10 V N 5.334 125.127 119.914 -0.202 0.000 2.391 10 V HA 0.173 4.297 4.120 0.006 0.000 0.237 10 V C 0.311 176.497 176.094 0.152 0.000 1.046 10 V CA 0.465 62.770 62.300 0.009 0.000 1.053 10 V CB 0.028 31.874 31.823 0.038 0.000 0.704 10 V HN 0.821 nan 8.190 nan 0.000 0.475 11 W N -1.508 119.649 121.300 -0.239 0.000 3.161 11 W HA 0.445 5.106 4.660 0.002 0.000 0.314 11 W C -2.297 174.105 176.519 -0.194 0.000 1.245 11 W CA -0.886 56.352 57.345 -0.179 0.000 1.191 11 W CB 1.679 31.071 29.460 -0.114 0.000 1.392 11 W HN 0.052 nan 8.180 nan 0.000 0.568 12 c N 2.289 120.702 118.600 -0.311 0.000 2.535 12 c HA 0.577 5.150 4.570 0.006 0.000 0.319 12 c C 0.764 174.795 174.090 -0.098 0.000 1.171 12 c CA -0.313 55.923 56.329 -0.156 0.000 1.394 12 c CB 1.118 43.500 42.510 -0.213 0.000 1.990 12 c HN 0.526 nan 8.230 nan 0.000 0.466 13 T N 0.000 114.588 114.554 0.057 0.000 0.000 13 T HA 0.000 4.354 4.350 0.006 0.000 0.000 13 T CA 0.000 62.149 62.100 0.082 0.000 0.000 13 T CB 0.000 68.935 68.868 0.112 0.000 0.000 13 T HN 0.000 nan 8.240 nan 0.000 0.000