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 1dg2_10_A DATA FIRST_RESID 1 DATA SEQUENCE GccSYPPcFA TNPDc 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 3.983 3.960 0.039 0.000 0.244 1 G C 0.000 174.965 174.900 0.108 0.000 0.946 1 G CA 0.000 45.130 45.100 0.049 0.000 0.502 2 c N 2.086 120.756 118.600 0.118 0.000 2.476 2 c HA -0.101 4.599 4.570 0.217 0.000 0.278 2 c C 0.954 175.172 174.090 0.214 0.000 1.274 2 c CA 1.419 57.847 56.329 0.165 0.000 1.713 2 c CB -0.658 41.918 42.510 0.110 0.000 2.039 2 c HN 0.110 8.391 8.230 0.085 0.000 0.484 3 c N -0.784 117.936 118.600 0.201 0.000 2.419 3 c HA -0.172 4.712 4.570 0.523 0.000 0.283 3 c C 1.349 175.584 174.090 0.243 0.000 1.373 3 c CA 1.456 57.976 56.329 0.319 0.000 1.781 3 c CB -1.131 41.520 42.510 0.234 0.000 1.886 3 c HN 0.347 8.663 8.230 0.143 0.000 0.520 4 S N -2.390 113.401 115.700 0.151 0.000 2.458 4 S HA 0.029 4.513 4.470 0.024 0.000 0.223 4 S C -0.257 174.422 174.600 0.132 0.000 1.019 4 S CA 1.449 59.702 58.200 0.087 0.000 0.937 4 S CB 0.298 63.539 63.200 0.068 0.000 0.788 4 S HN -0.188 8.178 8.310 0.152 0.036 0.511 5 Y N 5.208 125.529 120.300 0.035 0.000 2.365 5 Y HA 0.305 4.859 4.550 0.005 0.000 0.340 5 Y C -2.136 173.795 175.900 0.050 0.000 1.016 5 Y CA -3.168 54.949 58.100 0.029 0.000 1.196 5 Y CB 0.518 39.000 38.460 0.037 0.000 1.167 5 Y HN -0.722 7.726 8.280 0.281 0.000 0.509 6 P HA -0.097 4.263 4.420 -0.100 0.000 0.215 6 P C -0.966 176.233 177.300 -0.169 0.000 1.157 6 P CA 3.234 66.234 63.100 -0.166 0.000 0.874 6 P CB -1.612 29.990 31.700 -0.162 0.000 0.790 7 P HA -0.076 4.270 4.420 -0.125 0.000 0.216 7 P C 1.645 178.883 177.300 -0.103 0.000 1.153 7 P CA 2.409 65.367 63.100 -0.237 0.000 0.844 7 P CB -0.562 30.945 31.700 -0.322 0.000 0.787 8 c N -2.586 115.967 118.600 -0.079 0.000 2.425 8 c HA -0.136 4.467 4.570 0.054 0.000 0.277 8 c C 2.136 176.286 174.090 0.100 0.000 1.280 8 c CA 2.980 59.354 56.329 0.075 0.000 1.744 8 c CB -1.915 40.720 42.510 0.207 0.000 1.989 8 c HN -0.445 7.614 8.230 -0.284 0.000 0.491 9 F N 1.806 121.745 119.950 -0.019 0.000 2.095 9 F HA -0.440 4.089 4.527 0.004 0.000 0.298 9 F C 1.343 177.128 175.800 -0.024 0.000 1.104 9 F CA 3.335 61.326 58.000 -0.014 0.000 1.232 9 F CB 0.030 39.022 39.000 -0.015 0.000 0.987 9 F HN -0.295 8.132 8.300 0.211 0.000 0.475 10 A N -2.847 120.059 122.820 0.143 0.000 1.933 10 A HA -0.327 4.020 4.320 0.045 0.000 0.218 10 A C 1.343 178.905 177.584 -0.037 0.000 1.175 10 A CA 2.234 54.297 52.037 0.044 0.000 0.628 10 A CB -0.353 18.683 19.000 0.061 0.000 0.814 10 A HN -0.354 7.919 8.150 0.204 0.000 0.444 11 T N -1.775 112.760 114.554 -0.033 0.000 3.035 11 T HA -0.055 4.273 4.350 -0.035 0.000 0.259 11 T C 0.263 174.930 174.700 -0.055 0.000 1.078 11 T CA 0.811 62.889 62.100 -0.036 0.000 1.132 11 T CB 0.974 69.832 68.868 -0.016 0.000 0.900 11 T HN -0.686 7.547 8.240 -0.012 0.000 0.480 12 N N 1.987 120.641 118.700 -0.076 0.000 2.422 12 N HA 0.239 4.948 4.740 -0.052 0.000 0.264 12 N C -1.116 174.318 175.510 -0.127 0.000 1.063 12 N CA -1.915 51.088 53.050 -0.079 0.000 0.959 12 N CB 1.633 40.086 38.487 -0.057 0.000 1.087 12 N HN -0.774 7.560 8.380 -0.076 0.000 0.483 13 P HA -0.077 4.274 4.420 -0.116 0.000 0.216 13 P C -0.032 177.199 177.300 -0.115 0.000 1.150 13 P CA 1.407 64.446 63.100 -0.101 0.000 0.837 13 P CB 0.400 32.062 31.700 -0.063 0.000 0.786 14 D N -2.713 117.631 120.400 -0.093 0.000 2.117 14 D HA -0.125 4.475 4.640 -0.067 0.000 0.198 14 D C 0.695 176.924 176.300 -0.120 0.000 0.982 14 D CA 1.045 54.997 54.000 -0.080 0.000 0.828 14 D CB 0.453 41.227 40.800 -0.044 0.000 0.967 14 D HN 0.181 8.591 8.370 -0.077 -0.086 0.464 15 c N 0.000 118.493 118.600 -0.178 0.000 0.000 15 c HA 0.000 4.499 4.570 -0.118 0.000 0.000 15 c CA 0.000 56.148 56.329 -0.302 0.000 0.000 15 c CB 0.000 42.386 42.510 -0.206 0.000 0.000 15 c HN 0.000 8.367 8.230 -0.152 -0.228 0.000