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 1a0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcNM NNPDYc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 c N -0.150 118.432 118.600 -0.031 0.000 2.363 2 c HA -0.186 4.382 4.570 -0.003 0.000 0.274 2 c C 2.926 177.013 174.090 -0.006 0.000 1.183 2 c CA 2.290 58.601 56.329 -0.030 0.000 1.771 2 c CB -1.331 41.139 42.510 -0.066 0.000 2.059 2 c HN 0.744 nan 8.230 nan 0.000 0.455 3 c N 1.758 120.365 118.600 0.013 0.000 2.422 3 c HA -0.022 4.546 4.570 -0.003 0.000 0.286 3 c C 2.907 177.014 174.090 0.029 0.000 1.412 3 c CA 1.393 57.746 56.329 0.039 0.000 1.786 3 c CB -1.853 40.709 42.510 0.086 0.000 1.835 3 c HN 0.896 nan 8.230 nan 0.000 0.533 4 S N -0.049 115.663 115.700 0.020 0.000 2.522 4 S HA -0.069 4.399 4.470 -0.003 0.000 0.227 4 S C 0.059 174.666 174.600 0.011 0.000 0.986 4 S CA 0.519 58.729 58.200 0.016 0.000 0.929 4 S CB -0.338 62.869 63.200 0.013 0.000 0.769 4 S HN 0.705 nan 8.310 nan 0.000 0.529 5 D N 1.648 122.053 120.400 0.008 0.000 2.233 5 D HA 0.430 5.068 4.640 -0.003 0.000 0.240 5 D C -1.905 174.399 176.300 0.007 0.000 1.074 5 D CA -2.407 51.596 54.000 0.005 0.000 0.838 5 D CB 1.739 42.539 40.800 0.000 0.000 1.124 5 D HN -0.144 nan 8.370 nan 0.000 0.475 6 P HA -0.198 nan 4.420 nan 0.000 0.215 6 P C 1.491 178.795 177.300 0.006 0.000 1.157 6 P CA 1.975 65.079 63.100 0.007 0.000 0.874 6 P CB 0.120 31.823 31.700 0.006 0.000 0.790 7 R N -0.619 119.883 120.500 0.004 0.000 2.073 7 R HA -0.170 4.168 4.340 -0.003 0.000 0.234 7 R C 2.390 178.691 176.300 0.002 0.000 1.134 7 R CA 2.117 58.218 56.100 0.002 0.000 0.952 7 R CB -2.108 28.192 30.300 -0.000 0.000 0.850 7 R HN 0.298 nan 8.270 nan 0.000 0.433 8 c N 0.735 119.334 118.600 -0.000 0.000 2.446 8 c HA -0.082 4.486 4.570 -0.003 0.000 0.277 8 c C 2.647 176.739 174.090 0.003 0.000 1.275 8 c CA 1.222 57.549 56.329 -0.004 0.000 1.727 8 c CB -1.035 41.468 42.510 -0.011 0.000 2.010 8 c HN 0.781 nan 8.230 nan 0.000 0.486 9 N N 0.364 119.071 118.700 0.011 0.000 2.043 9 N HA -0.137 4.601 4.740 -0.003 0.000 0.193 9 N C 1.798 177.322 175.510 0.023 0.000 1.037 9 N CA 1.933 54.997 53.050 0.023 0.000 0.851 9 N CB -0.492 38.009 38.487 0.024 0.000 1.027 9 N HN 0.538 nan 8.380 nan 0.000 0.422 10 M N 0.317 119.927 119.600 0.016 0.000 2.296 10 M HA -0.075 4.403 4.480 -0.003 0.000 0.265 10 M C 0.955 177.263 176.300 0.014 0.000 1.064 10 M CA 0.945 56.254 55.300 0.014 0.000 1.109 10 M CB -0.129 32.477 32.600 0.010 0.000 1.396 10 M HN 0.086 nan 8.290 nan 0.000 0.430 11 N N 0.612 119.318 118.700 0.010 0.000 2.463 11 N HA 0.003 4.741 4.740 -0.003 0.000 0.181 11 N C -0.118 175.400 175.510 0.012 0.000 1.078 11 N CA 0.667 53.721 53.050 0.008 0.000 0.902 11 N CB 0.052 38.539 38.487 0.001 0.000 0.970 11 N HN 0.340 nan 8.380 nan 0.000 0.451 12 N N 0.618 119.331 118.700 0.022 0.000 2.765 12 N HA 0.144 4.882 4.740 -0.003 0.000 0.277 12 N C -2.026 173.522 175.510 0.063 0.000 1.750 12 N CA -0.863 52.210 53.050 0.039 0.000 0.827 12 N CB 2.007 40.511 38.487 0.028 0.000 1.200 12 N HN 0.125 nan 8.380 nan 0.000 0.494 13 P HA -0.104 nan 4.420 nan 0.000 0.217 13 P C 0.510 177.843 177.300 0.054 0.000 1.150 13 P CA 1.196 64.323 63.100 0.045 0.000 0.832 13 P CB 0.585 32.302 31.700 0.029 0.000 0.787 14 D N -1.046 119.393 120.400 0.064 0.000 2.097 14 D HA -0.177 4.461 4.640 -0.003 0.000 0.195 14 D C 2.054 178.400 176.300 0.076 0.000 0.989 14 D CA 1.232 55.268 54.000 0.060 0.000 0.827 14 D CB -1.043 39.796 40.800 0.065 0.000 0.966 14 D HN 0.224 nan 8.370 nan 0.000 0.456 15 Y N 0.839 121.139 120.300 -0.000 0.000 2.269 15 Y HA 0.057 4.607 4.550 -0.000 0.000 0.294 15 Y C 1.315 177.215 175.900 -0.000 0.000 1.120 15 Y CA 0.151 58.251 58.100 -0.000 0.000 1.159 15 Y CB -0.018 38.442 38.460 -0.000 0.000 1.024 15 Y HN -0.056 nan 8.280 nan 0.000 0.532 16 c N 0.000 118.746 118.600 0.244 0.000 2.653 16 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 16 c CA 0.000 56.423 56.329 0.157 0.000 1.963 16 c CB 0.000 42.578 42.510 0.114 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568