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 2g46_1_D DATA FIRST_RESID 201 DATA SEQUENCE GKAPRKQLAT KAARXSAPAT G 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 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G C 0.000 174.900 174.900 -0.000 0.000 0.946 201 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 202 K N -1.695 118.705 120.400 -0.000 0.000 3.148 202 K HA -0.131 4.189 4.320 -0.000 0.000 0.267 202 K C -0.330 176.270 176.600 -0.000 0.000 0.996 202 K CA 1.580 57.867 56.287 -0.000 0.000 0.737 202 K CB -1.250 31.250 32.500 -0.000 0.000 1.308 202 K HN 1.072 9.322 8.250 -0.000 0.000 0.470 203 A N -1.689 121.131 122.820 -0.000 0.000 2.567 203 A HA 0.173 4.493 4.320 -0.000 0.000 0.291 203 A C -2.764 174.820 177.584 -0.000 0.000 1.048 203 A CA -0.935 51.102 52.037 -0.000 0.000 0.661 203 A CB 0.953 19.953 19.000 -0.000 0.000 1.288 203 A HN -0.262 7.888 8.150 -0.000 0.000 0.424 204 P HA -0.001 4.419 4.420 -0.000 0.000 0.269 204 P C -0.854 176.446 177.300 -0.000 0.000 1.252 204 P CA -0.338 62.762 63.100 -0.000 0.000 0.780 204 P CB -0.227 31.473 31.700 -0.000 0.000 0.829 205 R N 3.282 123.782 120.500 -0.000 0.000 2.540 205 R HA 0.234 4.574 4.340 -0.000 0.000 0.287 205 R C -0.625 175.675 176.300 -0.000 0.000 0.980 205 R CA -0.671 55.429 56.100 -0.000 0.000 0.966 205 R CB 1.729 32.029 30.300 -0.000 0.000 1.106 205 R HN 0.188 8.458 8.270 -0.000 0.000 0.480 206 K N 3.471 123.871 120.400 -0.000 0.000 2.572 206 K HA 0.188 4.508 4.320 -0.000 0.000 0.244 206 K C -0.599 176.001 176.600 -0.000 0.000 0.965 206 K CA -0.342 55.945 56.287 -0.000 0.000 0.943 206 K CB 0.618 33.118 32.500 -0.000 0.000 1.154 206 K HN 0.330 8.580 8.250 -0.000 0.000 0.447 207 Q N 3.213 123.013 119.800 -0.000 0.000 2.008 207 Q HA -0.199 4.141 4.340 -0.000 0.000 0.196 207 Q C -0.287 175.713 176.000 -0.000 0.000 0.973 207 Q CA 1.345 57.148 55.803 -0.000 0.000 0.826 207 Q CB 0.217 28.955 28.738 -0.000 0.000 0.894 207 Q HN 0.273 8.543 8.270 -0.000 0.000 0.439 208 L N -0.722 120.501 121.223 -0.000 0.000 2.452 208 L HA -0.027 4.313 4.340 -0.000 0.000 0.267 208 L C -0.965 175.905 176.870 -0.000 0.000 1.188 208 L CA -0.021 54.819 54.840 -0.000 0.000 0.821 208 L CB 0.898 42.957 42.059 -0.000 0.000 1.102 208 L HN -0.550 7.680 8.230 -0.000 0.000 0.470 209 A N 3.286 126.106 122.820 -0.000 0.000 2.480 209 A HA 0.197 4.517 4.320 -0.000 0.000 0.289 209 A C -0.268 177.316 177.584 -0.000 0.000 1.044 209 A CA -0.503 51.534 52.037 -0.000 0.000 0.761 209 A CB 1.515 20.515 19.000 -0.000 0.000 1.289 209 A HN 0.346 8.496 8.150 -0.000 0.000 0.401 210 T N -0.136 114.418 114.554 -0.000 0.000 2.867 210 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 210 T C 1.153 175.854 174.700 -0.000 0.000 1.057 210 T CA 1.779 63.879 62.100 -0.000 0.000 1.136 210 T CB 0.156 69.024 68.868 -0.000 0.000 0.874 210 T HN -0.009 8.231 8.240 -0.000 0.000 0.466 211 K N 2.667 123.067 120.400 -0.000 0.000 3.041 211 K HA 0.108 4.428 4.320 -0.000 0.000 0.243 211 K C -1.445 175.155 176.600 -0.000 0.000 1.167 211 K CA -1.443 54.844 56.287 -0.000 0.000 1.235 211 K CB -0.726 31.774 32.500 -0.000 0.000 1.205 211 K HN -0.205 8.026 8.250 -0.000 0.020 0.448 212 A N 0.163 122.983 122.820 -0.000 0.000 2.527 212 A HA 0.133 4.453 4.320 -0.000 0.000 0.313 212 A C -0.521 177.063 177.584 -0.000 0.000 1.410 212 A CA -0.414 51.623 52.037 -0.000 0.000 1.060 212 A CB -0.549 18.451 19.000 -0.000 0.000 1.137 212 A HN -0.581 7.478 8.150 -0.000 0.091 0.542 213 A N 4.234 127.054 122.820 -0.000 0.000 2.580 213 A HA 0.249 4.569 4.320 -0.000 0.000 0.275 213 A C -0.291 177.293 177.584 -0.000 0.000 1.321 213 A CA -0.416 51.621 52.037 -0.000 0.000 0.924 213 A CB 0.734 19.734 19.000 -0.000 0.000 1.512 213 A HN 0.185 8.335 8.150 -0.000 0.000 0.492 217 A N 1.514 124.334 122.820 -0.000 0.000 2.389 217 A HA 0.525 4.845 4.320 -0.000 0.000 0.293 217 A C -0.848 176.736 177.584 -0.000 0.000 1.186 217 A CA -1.138 50.899 52.037 -0.000 0.000 0.828 217 A CB -0.695 18.305 19.000 -0.000 0.000 1.369 217 A HN 0.398 8.548 8.150 -0.000 0.000 0.446 218 P HA -0.048 4.372 4.420 -0.000 0.000 0.217 218 P C -0.778 176.522 177.300 -0.000 0.000 1.151 218 P CA 1.476 64.576 63.100 -0.000 0.000 0.828 218 P CB 0.711 32.411 31.700 -0.000 0.000 0.788 219 A N -2.420 120.400 122.820 -0.000 0.000 3.306 219 A HA 0.176 4.496 4.320 -0.000 0.000 0.236 219 A C -1.598 175.986 177.584 -0.000 0.000 1.182 219 A CA 0.282 52.319 52.037 -0.000 0.000 1.024 219 A CB 0.420 19.419 19.000 -0.000 0.000 1.384 219 A HN -0.496 7.654 8.150 -0.000 0.000 0.751 220 T N 1.826 116.380 114.554 -0.000 0.000 3.201 220 T HA 0.104 4.454 4.350 -0.000 0.000 0.338 220 T C 0.149 174.849 174.700 -0.000 0.000 1.095 220 T CA 0.435 62.535 62.100 -0.000 0.000 1.426 220 T CB 0.898 69.766 68.868 -0.000 0.000 0.956 220 T HN -0.303 7.937 8.240 -0.000 0.000 0.551 221 G N 0.000 108.800 108.800 -0.000 0.000 5.446 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 221 G HN 0.000 8.290 8.290 -0.000 0.000 0.925