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 1mxn_8_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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.944 174.900 0.073 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 c N 1.437 120.086 118.600 0.083 0.000 2.432 2 c HA -0.004 4.677 4.570 0.185 0.000 0.277 2 c C 1.912 176.133 174.090 0.218 0.000 1.249 2 c CA 1.261 57.682 56.329 0.153 0.000 1.725 2 c CB -0.614 41.962 42.510 0.109 0.000 2.028 2 c HN -0.048 8.217 8.230 0.058 0.000 0.477 3 c N -0.669 118.041 118.600 0.183 0.000 2.410 3 c HA -0.216 4.573 4.570 0.364 0.000 0.281 3 c C -0.021 174.202 174.090 0.222 0.000 1.318 3 c CA 1.888 58.377 56.329 0.266 0.000 1.776 3 c CB -1.439 41.194 42.510 0.205 0.000 1.942 3 c HN 0.277 8.588 8.230 0.135 0.000 0.508 4 S N -1.794 113.991 115.700 0.141 0.000 2.618 4 S HA 0.010 4.473 4.470 -0.012 0.000 0.242 4 S C -0.887 173.810 174.600 0.162 0.000 0.972 4 S CA -0.125 58.118 58.200 0.073 0.000 1.004 4 S CB -0.299 62.929 63.200 0.046 0.000 0.778 4 S HN -0.277 7.951 8.310 0.140 0.165 0.459 5 Y N 2.969 123.292 120.300 0.039 0.000 2.329 5 Y HA 0.374 4.934 4.550 0.017 0.000 0.328 5 Y C -2.729 173.218 175.900 0.078 0.000 0.992 5 Y CA -2.726 55.398 58.100 0.041 0.000 1.151 5 Y CB 1.843 40.329 38.460 0.044 0.000 1.150 5 Y HN -0.211 8.042 8.280 0.257 0.181 0.450 6 P HA -0.050 4.360 4.420 -0.016 0.000 0.215 6 P C -1.359 175.858 177.300 -0.137 0.000 1.157 6 P CA 3.097 66.103 63.100 -0.156 0.000 0.874 6 P CB -1.668 29.922 31.700 -0.183 0.000 0.790 7 P HA -0.067 4.292 4.420 -0.103 0.000 0.220 7 P C 1.405 178.683 177.300 -0.037 0.000 1.148 7 P CA 2.180 65.178 63.100 -0.170 0.000 0.803 7 P CB -0.740 30.829 31.700 -0.220 0.000 0.782 8 c N -1.824 116.790 118.600 0.022 0.000 2.476 8 c HA -0.214 4.409 4.570 0.089 0.000 0.278 8 c C 2.060 176.206 174.090 0.094 0.000 1.274 8 c CA 2.634 59.033 56.329 0.117 0.000 1.713 8 c CB -1.942 40.705 42.510 0.228 0.000 2.039 8 c HN -0.544 7.621 8.230 -0.064 0.026 0.484 9 F N 1.764 121.714 119.950 -0.000 0.000 2.333 9 F HA -0.317 4.330 4.527 0.010 -0.115 0.300 9 F C 0.480 176.269 175.800 -0.017 0.000 1.083 9 F CA 2.862 60.860 58.000 -0.004 0.000 1.395 9 F CB 0.290 39.286 39.000 -0.007 0.000 1.056 9 F HN 0.032 8.485 8.300 0.256 0.000 0.529 10 A N -2.420 120.434 122.820 0.057 0.000 1.902 10 A HA -0.273 4.067 4.320 0.033 0.000 0.217 10 A C 1.280 178.814 177.584 -0.083 0.000 1.181 10 A CA 2.764 54.800 52.037 -0.003 0.000 0.623 10 A CB -0.917 18.084 19.000 0.001 0.000 0.818 10 A HN -0.142 7.901 8.150 0.088 0.159 0.443 11 T N -2.514 111.992 114.554 -0.081 0.000 3.129 11 T HA -0.083 4.221 4.350 -0.077 0.000 0.251 11 T C 0.025 174.640 174.700 -0.141 0.000 1.117 11 T CA 0.189 62.238 62.100 -0.085 0.000 1.034 11 T CB 0.649 69.491 68.868 -0.043 0.000 0.968 11 T HN -0.520 7.599 8.240 -0.050 0.091 0.526 12 N N -0.124 118.429 118.700 -0.246 0.000 2.703 12 N HA 0.466 5.056 4.740 -0.250 0.000 0.283 12 N C -1.987 173.045 175.510 -0.798 0.000 1.851 12 N CA -2.930 49.916 53.050 -0.340 0.000 0.826 12 N CB -0.052 38.312 38.487 -0.204 0.000 1.239 12 N HN -0.676 7.416 8.380 -0.262 0.131 0.495 13 P HA 0.152 3.376 4.420 -2.111 -0.071 0.233 13 P C -0.355 176.601 177.300 -0.572 0.000 1.167 13 P CA 1.299 63.825 63.100 -0.957 0.000 0.770 13 P CB 0.202 31.710 31.700 -0.320 0.000 0.837 14 D N -2.125 118.051 120.400 -0.372 0.000 2.349 14 D HA -0.034 4.565 4.640 -0.069 0.000 0.224 14 D C -0.023 176.239 176.300 -0.063 0.000 1.029 14 D CA 0.787 54.702 54.000 -0.141 0.000 0.879 14 D CB -0.102 40.636 40.800 -0.102 0.000 0.906 14 D HN 0.335 8.401 8.370 -0.384 0.074 0.528 15 c N 0.000 118.542 118.600 -0.096 0.000 0.000 15 c HA 0.000 4.621 4.570 0.086 0.000 0.000 15 c CA 0.000 56.420 56.329 0.151 0.000 0.000 15 c CB 0.000 42.623 42.510 0.189 0.000 0.000 15 c HN 0.000 7.879 8.230 -0.454 0.078 0.000