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 1d7q_8_B DATA FIRST_RESID 1 DATA SEQUENCE MRGSHHHHHH TDPM 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 M HA 0.000 4.448 4.480 -0.053 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 R N 1.359 121.785 120.500 -0.123 0.000 2.690 2 R HA -0.206 4.074 4.340 -0.099 0.000 0.306 2 R C -1.067 175.197 176.300 -0.060 0.000 0.979 2 R CA 0.283 56.332 56.100 -0.084 0.000 0.761 2 R CB -1.737 28.540 30.300 -0.039 0.000 2.077 2 R HN 0.195 8.356 8.270 -0.181 0.000 0.486 3 G N 0.103 108.861 108.800 -0.071 0.000 2.351 3 G HA2 -0.203 3.766 3.960 0.015 0.000 0.472 3 G HA3 -0.203 3.748 3.960 -0.014 0.000 0.472 3 G C -0.352 174.545 174.900 -0.004 0.000 1.570 3 G CA -0.713 44.378 45.100 -0.016 0.000 0.921 3 G HN -0.447 7.760 8.290 -0.139 0.000 0.674 4 S N 2.661 118.387 115.700 0.043 0.000 2.557 4 S HA -0.411 4.093 4.470 0.057 0.000 0.240 4 S C -0.713 173.972 174.600 0.141 0.000 1.210 4 S CA 1.918 60.158 58.200 0.066 0.000 2.526 4 S CB -0.340 62.889 63.200 0.049 0.000 1.373 4 S HN 0.510 8.847 8.310 0.046 0.000 0.497 5 H N 1.710 120.806 119.070 0.043 0.000 4.119 5 H HA -0.240 4.365 4.556 0.082 0.000 0.268 5 H C -1.514 173.835 175.328 0.036 0.000 0.633 5 H CA 1.112 57.195 56.048 0.058 0.000 0.755 5 H CB -0.095 29.698 29.762 0.053 0.000 1.211 5 H HN 0.158 8.391 8.280 0.028 0.063 0.305 6 H N 5.001 124.193 119.070 0.202 0.000 2.667 6 H HA 0.214 4.667 4.556 -0.172 0.000 0.353 6 H C -0.635 174.782 175.328 0.148 0.000 1.072 6 H CA -0.684 55.382 56.048 0.031 0.000 1.214 6 H CB 1.546 31.330 29.762 0.037 0.000 1.600 6 H HN 0.123 8.674 8.280 0.452 0.000 0.527 7 H N 5.708 124.771 119.070 -0.012 0.000 3.191 7 H HA -0.151 4.454 4.556 0.081 0.000 0.261 7 H C 0.105 175.563 175.328 0.217 0.000 1.013 7 H CA -0.196 55.884 56.048 0.053 0.000 1.457 7 H CB -0.585 29.115 29.762 -0.104 0.000 1.535 7 H HN 0.353 8.076 8.280 -0.929 0.000 0.518 8 H N 6.925 126.177 119.070 0.304 0.000 2.872 8 H HA 0.141 4.872 4.556 0.292 0.000 0.273 8 H C -1.097 174.417 175.328 0.309 0.000 1.205 8 H CA -0.436 55.780 56.048 0.279 0.000 1.342 8 H CB -0.393 29.501 29.762 0.220 0.000 1.469 8 H HN 0.375 8.925 8.280 0.450 0.000 0.487 9 H N 5.154 124.267 119.070 0.071 0.000 2.457 9 H HA 0.109 4.729 4.556 0.106 0.000 0.335 9 H C -0.523 174.889 175.328 0.139 0.000 1.115 9 H CA -1.125 54.981 56.048 0.096 0.000 1.219 9 H CB 1.460 31.262 29.762 0.066 0.000 1.471 9 H HN -0.028 8.358 8.280 0.178 0.000 0.491 10 H N 5.414 124.436 119.070 -0.079 0.000 3.046 10 H HA 0.028 4.582 4.556 -0.004 0.000 0.303 10 H C 1.036 176.335 175.328 -0.049 0.000 1.002 10 H CA 0.099 56.116 56.048 -0.053 0.000 1.460 10 H CB 0.719 30.439 29.762 -0.069 0.000 1.493 10 H HN 0.219 8.439 8.280 -0.099 0.000 0.559 11 T N -0.430 114.147 114.554 0.039 0.000 3.118 11 T HA -0.131 4.246 4.350 0.045 0.000 0.260 11 T C -0.358 174.347 174.700 0.008 0.000 1.139 11 T CA -0.031 62.080 62.100 0.019 0.000 1.085 11 T CB 0.107 68.970 68.868 -0.008 0.000 0.934 11 T HN -0.029 8.203 8.240 -0.013 0.000 0.518 12 D N 2.500 122.899 120.400 -0.001 0.000 2.402 12 D HA -0.033 4.597 4.640 -0.017 0.000 0.268 12 D C -0.529 175.778 176.300 0.013 0.000 1.294 12 D CA -0.813 53.185 54.000 -0.003 0.000 0.945 12 D CB 0.983 41.783 40.800 -0.000 0.000 1.112 12 D HN -0.435 7.862 8.370 -0.003 0.071 0.517 13 P HA -0.154 4.277 4.420 0.017 0.000 0.213 13 P C -0.185 177.122 177.300 0.012 0.000 1.170 13 P CA 1.448 64.555 63.100 0.012 0.000 0.902 13 P CB 0.340 32.045 31.700 0.008 0.000 0.789 14 M N 0.000 119.605 119.600 0.009 0.000 2.572 14 M HA 0.000 4.486 4.480 0.009 0.000 0.227 14 M CA 0.000 55.305 55.300 0.009 0.000 0.988 14 M CB 0.000 32.604 32.600 0.007 0.000 1.302 14 M HN 0.000 8.294 8.290 0.007 0.000 0.411