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 1qfn_1_B DATA FIRST_RESID 126 DATA SEQUENCE GAEDAQDDLV PSIQDDGSES GACKI 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 126 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 126 G C 0.000 174.900 174.900 -0.000 0.000 0.946 126 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 127 A N 0.041 122.861 122.820 -0.000 0.000 2.457 127 A HA 0.810 5.130 4.320 -0.000 0.000 0.283 127 A C -1.209 176.375 177.584 -0.000 0.000 1.166 127 A CA 0.065 52.102 52.037 -0.000 0.000 0.740 127 A CB 1.761 20.761 19.000 -0.000 0.000 1.181 127 A HN 0.110 8.260 8.150 -0.000 0.000 0.446 128 E N 1.310 121.510 120.200 -0.000 0.000 2.445 128 E HA 0.204 4.554 4.350 -0.000 0.000 0.273 128 E C -1.480 175.120 176.600 -0.000 0.000 0.961 128 E CA -0.743 55.657 56.400 -0.000 0.000 0.807 128 E CB 1.636 31.337 29.700 -0.000 0.000 1.362 128 E HN 0.116 8.476 8.360 -0.000 0.000 0.453 129 D N -0.150 120.250 120.400 -0.000 0.000 2.738 129 D HA 0.219 4.859 4.640 -0.000 0.000 0.237 129 D C -0.874 175.426 176.300 -0.000 0.000 1.123 129 D CA -0.577 53.423 54.000 -0.000 0.000 0.856 129 D CB 1.611 42.410 40.800 -0.000 0.000 1.552 129 D HN 0.153 8.523 8.370 -0.000 0.000 0.480 130 A N 2.032 124.852 122.820 -0.000 0.000 2.252 130 A HA 0.224 4.544 4.320 -0.000 0.000 0.309 130 A C -0.239 177.345 177.584 -0.000 0.000 1.285 130 A CA -0.229 51.808 52.037 -0.000 0.000 0.900 130 A CB 0.531 19.531 19.000 -0.000 0.000 1.157 130 A HN 0.082 8.232 8.150 -0.000 0.000 0.536 131 Q N 1.598 121.398 119.800 -0.000 0.000 2.375 131 Q HA 0.218 4.558 4.340 -0.000 0.000 0.271 131 Q C -1.171 174.829 176.000 -0.000 0.000 1.074 131 Q CA -0.793 55.010 55.803 -0.000 0.000 0.808 131 Q CB 2.390 31.128 28.738 -0.000 0.000 1.327 131 Q HN 0.255 8.525 8.270 -0.000 0.000 0.441 132 D N 2.179 122.579 120.400 -0.000 0.000 2.392 132 D HA 0.111 4.751 4.640 -0.000 0.000 0.228 132 D C -0.781 175.519 176.300 -0.000 0.000 1.074 132 D CA -0.247 53.753 54.000 -0.000 0.000 0.838 132 D CB 0.728 41.528 40.800 -0.000 0.000 1.067 132 D HN 0.034 8.404 8.370 -0.000 0.000 0.511 133 D N 3.215 123.615 120.400 -0.000 0.000 2.423 133 D HA -0.073 4.567 4.640 -0.000 0.000 0.238 133 D C -0.202 176.098 176.300 -0.000 0.000 1.142 133 D CA -0.022 53.978 54.000 -0.000 0.000 0.884 133 D CB 0.996 41.796 40.800 -0.000 0.000 1.199 133 D HN 0.336 8.706 8.370 -0.000 0.000 0.438 134 L N 2.799 124.022 121.223 -0.000 0.000 2.366 134 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 134 L C -0.757 176.113 176.870 -0.000 0.000 1.010 134 L CA -0.588 54.252 54.840 -0.000 0.000 0.879 134 L CB 0.689 42.748 42.059 -0.000 0.000 1.228 134 L HN 0.003 8.233 8.230 -0.000 0.000 0.439 135 V N 3.095 123.009 119.914 -0.000 0.000 2.488 135 V HA 0.095 4.215 4.120 -0.000 0.000 0.246 135 V C -0.321 175.773 176.094 -0.000 0.000 1.046 135 V CA 0.994 63.294 62.300 -0.000 0.000 1.053 135 V CB -0.900 30.923 31.823 -0.000 0.000 0.679 135 V HN 0.563 8.753 8.190 -0.000 0.000 0.458 136 P HA 0.179 4.599 4.420 -0.000 0.000 0.276 136 P C -1.050 176.250 177.300 -0.000 0.000 1.261 136 P CA -0.540 62.560 63.100 -0.000 0.000 0.800 136 P CB 1.124 32.824 31.700 -0.000 0.000 1.066 137 S N -0.635 115.065 115.700 -0.000 0.000 2.693 137 S HA 0.073 4.543 4.470 -0.000 0.000 0.276 137 S C 1.102 175.702 174.600 -0.000 0.000 1.192 137 S CA -0.646 57.554 58.200 -0.000 0.000 0.994 137 S CB 0.519 63.719 63.200 -0.000 0.000 1.012 137 S HN -0.084 8.226 8.310 -0.000 0.000 0.550 138 I N 2.470 123.040 120.570 -0.000 0.000 3.444 138 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 138 I C -1.159 174.958 176.117 -0.000 0.000 1.302 138 I CA -0.095 61.205 61.300 -0.000 0.000 1.368 138 I CB -0.171 37.829 38.000 -0.000 0.000 1.048 138 I HN 0.123 8.333 8.210 -0.000 0.000 0.487 139 Q N 0.013 119.813 119.800 -0.000 0.000 3.744 139 Q HA -0.309 4.031 4.340 -0.000 0.000 0.396 139 Q C -0.484 175.516 176.000 -0.000 0.000 1.057 139 Q CA 0.702 56.505 55.803 -0.000 0.000 1.174 139 Q CB -0.141 28.598 28.738 -0.000 0.000 1.205 139 Q HN -0.364 7.823 8.270 -0.000 0.084 0.535 140 D N 4.390 124.790 120.400 -0.000 0.000 2.456 140 D HA 0.062 4.702 4.640 -0.000 0.000 0.219 140 D C -0.678 175.622 176.300 -0.000 0.000 1.126 140 D CA 0.351 54.351 54.000 -0.000 0.000 0.890 140 D CB 0.097 40.897 40.800 -0.000 0.000 1.025 140 D HN 0.248 8.618 8.370 -0.000 0.000 0.511 141 D N 3.323 123.723 120.400 -0.000 0.000 2.489 141 D HA 0.140 4.780 4.640 -0.000 0.000 0.343 141 D C 0.065 176.365 176.300 -0.000 0.000 1.295 141 D CA 0.775 54.775 54.000 -0.000 0.000 0.908 141 D CB 0.777 41.577 40.800 -0.000 0.000 1.382 141 D HN 0.358 8.728 8.370 -0.000 0.000 0.468 142 G N -0.275 108.525 108.800 -0.000 0.000 2.363 142 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.213 142 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.213 142 G C -0.491 174.409 174.900 -0.000 0.000 1.028 142 G CA -0.032 45.068 45.100 -0.000 0.000 0.822 142 G HN 0.088 8.377 8.290 -0.000 0.000 0.536 143 S N 0.669 116.369 115.700 -0.000 0.000 2.811 143 S HA -0.185 4.285 4.470 -0.000 0.000 0.325 143 S C 0.997 175.597 174.600 -0.000 0.000 1.224 143 S CA 0.584 58.784 58.200 -0.000 0.000 1.125 143 S CB 0.445 63.645 63.200 -0.000 0.000 0.867 143 S HN -0.190 8.120 8.310 -0.000 0.000 0.512 144 E N 4.346 124.546 120.200 -0.000 0.000 2.482 144 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 144 E C 0.170 176.770 176.600 -0.000 0.000 1.047 144 E CA 0.752 57.152 56.400 -0.000 0.000 0.869 144 E CB 0.131 29.831 29.700 -0.000 0.000 0.836 144 E HN 0.500 8.860 8.360 -0.000 0.000 0.520 145 S N -1.621 114.079 115.700 -0.000 0.000 2.810 145 S HA 0.244 4.714 4.470 -0.000 0.000 0.315 145 S C -0.898 173.702 174.600 -0.000 0.000 1.138 145 S CA -0.797 57.403 58.200 -0.000 0.000 0.889 145 S CB 0.864 64.064 63.200 -0.000 0.000 1.236 145 S HN -0.520 7.735 8.310 -0.000 0.055 0.548 146 G N -1.227 107.573 108.800 -0.000 0.000 4.362 146 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.220 146 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.220 146 G C -0.460 174.440 174.900 -0.000 0.000 0.795 146 G CA 0.152 45.252 45.100 -0.000 0.000 0.920 146 G HN 0.327 8.617 8.290 -0.000 0.000 0.715 147 A N -1.973 120.847 122.820 -0.000 0.000 2.799 147 A HA -0.370 3.950 4.320 -0.000 0.000 0.274 147 A C 0.263 177.847 177.584 -0.000 0.000 1.393 147 A CA 0.523 52.560 52.037 -0.000 0.000 0.909 147 A CB -1.673 17.327 19.000 -0.000 0.000 1.012 147 A HN -0.017 8.133 8.150 -0.000 0.000 0.653 148 C N -1.084 118.216 119.300 -0.000 0.000 2.652 148 C HA -0.012 4.448 4.460 -0.000 0.000 0.412 148 C C -0.280 174.710 174.990 -0.000 0.000 1.294 148 C CA 0.776 59.794 59.018 -0.000 0.000 2.127 148 C CB 0.041 27.781 27.740 -0.000 0.000 2.691 148 C HN -0.113 8.023 8.230 -0.000 0.094 0.615 149 K N 3.949 124.349 120.400 -0.000 0.000 3.073 149 K HA 0.138 4.458 4.320 -0.000 0.000 0.300 149 K C -0.733 175.867 176.600 -0.000 0.000 1.082 149 K CA -0.483 55.804 56.287 -0.000 0.000 0.803 149 K CB 0.576 33.076 32.500 -0.000 0.000 1.488 149 K HN -0.095 8.155 8.250 -0.000 0.000 0.372 150 I N 0.000 120.570 120.570 -0.000 0.000 0.000 150 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 150 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 150 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 150 I HN 0.000 8.210 8.210 -0.000 0.000 0.000