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 2jof_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAYAQWLKDG GPSSGRPPPS 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 D HA 0.000 4.681 4.640 0.069 0.000 0.175 1 D C 0.000 176.357 176.300 0.096 0.000 2.045 1 D CA 0.000 54.047 54.000 0.078 0.000 0.868 1 D CB 0.000 40.856 40.800 0.093 0.000 0.688 2 A N 3.699 126.575 122.820 0.094 0.000 1.898 2 A HA -0.174 4.196 4.320 0.084 0.000 0.216 2 A C 0.826 178.492 177.584 0.136 0.000 1.181 2 A CA 2.375 54.468 52.037 0.093 0.000 0.620 2 A CB 0.137 19.172 19.000 0.058 0.000 0.819 2 A HN 0.431 8.630 8.150 0.083 0.000 0.442 3 Y N -0.772 119.572 120.300 0.073 0.000 2.224 3 Y HA -0.407 4.233 4.550 0.151 0.000 0.289 3 Y C 0.981 176.992 175.900 0.185 0.000 1.146 3 Y CA 2.533 60.700 58.100 0.112 0.000 1.182 3 Y CB -0.657 37.811 38.460 0.014 0.000 0.983 3 Y HN -0.135 8.289 8.280 0.239 0.000 0.524 4 A N -2.467 120.538 122.820 0.308 0.000 1.883 4 A HA -0.366 4.100 4.320 0.244 0.000 0.217 4 A C 2.274 179.954 177.584 0.159 0.000 1.186 4 A CA 3.272 55.437 52.037 0.214 0.000 0.624 4 A CB -1.062 18.020 19.000 0.137 0.000 0.822 4 A HN 0.172 8.480 8.150 0.262 0.000 0.444 5 Q N -0.971 118.907 119.800 0.130 0.000 2.079 5 Q HA -0.295 4.078 4.340 0.056 0.000 0.200 5 Q C 1.789 177.833 176.000 0.074 0.000 0.974 5 Q CA 2.891 58.744 55.803 0.083 0.000 0.840 5 Q CB 0.040 28.819 28.738 0.067 0.000 0.898 5 Q HN -0.745 7.607 8.270 0.136 0.000 0.430 6 W N 1.040 122.283 121.300 -0.095 0.000 2.302 6 W HA -0.428 4.150 4.660 -0.138 0.000 0.320 6 W C 1.596 178.037 176.519 -0.129 0.000 1.241 6 W CA 4.971 62.211 57.345 -0.174 0.000 1.264 6 W CB -0.046 29.179 29.460 -0.392 0.000 1.154 6 W HN 0.432 8.639 8.180 0.228 0.109 0.483 7 L N -3.245 118.019 121.223 0.068 0.000 2.017 7 L HA -0.550 3.667 4.340 -0.206 0.000 0.208 7 L C 2.771 179.587 176.870 -0.090 0.000 1.073 7 L CA 3.042 57.868 54.840 -0.023 0.000 0.745 7 L CB -0.539 41.633 42.059 0.188 0.000 0.894 7 L HN -0.094 8.294 8.230 0.263 0.000 0.432 8 K N -0.255 120.126 120.400 -0.030 0.000 2.074 8 K HA -0.322 3.980 4.320 -0.030 0.000 0.209 8 K C 2.021 178.568 176.600 -0.088 0.000 1.048 8 K CA 2.650 58.913 56.287 -0.039 0.000 0.926 8 K CB -0.375 32.121 32.500 -0.007 0.000 0.713 8 K HN -0.475 7.720 8.250 0.024 0.070 0.444 9 D N -5.042 115.279 120.400 -0.130 0.000 2.310 9 D HA -0.115 4.459 4.640 -0.109 0.000 0.212 9 D C 0.381 176.555 176.300 -0.211 0.000 0.965 9 D CA 1.833 55.738 54.000 -0.158 0.000 0.879 9 D CB 0.478 41.175 40.800 -0.171 0.000 0.921 9 D HN -0.108 8.190 8.370 -0.120 0.000 0.510 10 G N -4.173 104.460 108.800 -0.278 0.000 2.183 10 G HA2 -0.218 3.612 3.960 -0.216 0.000 0.168 10 G HA3 -0.218 3.605 3.960 -0.228 0.000 0.168 10 G C 0.412 175.026 174.900 -0.478 0.000 1.008 10 G CA -0.405 44.523 45.100 -0.288 0.000 0.677 10 G HN -0.314 7.622 8.290 -0.275 0.190 0.498 11 G N 1.568 109.837 108.800 -0.885 0.000 2.692 11 G HA2 -0.476 1.599 3.960 -3.275 0.000 0.339 11 G HA3 -0.476 2.446 3.960 -1.731 0.000 0.339 11 G C -1.825 172.419 174.900 -1.094 0.000 1.226 11 G CA 1.683 45.681 45.100 -1.837 0.000 0.979 11 G HN 0.361 8.161 8.290 -0.817 0.000 0.549 12 P HA -0.253 4.190 4.420 0.039 0.000 0.217 12 P C 1.704 178.924 177.300 -0.133 0.000 1.148 12 P CA 2.164 65.193 63.100 -0.118 0.000 0.828 12 P CB -0.112 31.589 31.700 0.001 0.000 0.783 13 S N 0.060 115.645 115.700 -0.191 0.000 2.382 13 S HA -0.252 4.164 4.470 -0.091 0.000 0.228 13 S C 1.373 175.895 174.600 -0.130 0.000 1.027 13 S CA 2.994 61.112 58.200 -0.137 0.000 0.991 13 S CB -0.363 62.751 63.200 -0.143 0.000 0.823 13 S HN 0.024 8.144 8.310 -0.261 0.033 0.469 14 S N -0.487 115.099 115.700 -0.191 0.000 2.496 14 S HA -0.020 4.380 4.470 -0.116 0.000 0.224 14 S C 0.814 175.362 174.600 -0.086 0.000 0.996 14 S CA 0.827 58.935 58.200 -0.154 0.000 0.927 14 S CB 0.421 63.482 63.200 -0.233 0.000 0.774 14 S HN -0.673 7.460 8.310 -0.294 0.000 0.524 15 G N 0.854 109.619 108.800 -0.058 0.000 2.257 15 G HA2 -0.387 3.596 3.960 0.038 0.000 0.267 15 G HA3 -0.387 3.577 3.960 0.007 0.000 0.267 15 G C -0.664 174.278 174.900 0.071 0.000 0.984 15 G CA 0.624 45.734 45.100 0.016 0.000 0.626 15 G HN -0.446 7.624 8.290 -0.094 0.163 0.540 16 R N 0.693 121.235 120.500 0.070 0.000 2.504 16 R HA 0.099 4.496 4.340 0.095 0.000 0.291 16 R C -2.060 174.420 176.300 0.300 0.000 0.974 16 R CA -1.725 54.460 56.100 0.142 0.000 1.077 16 R CB -0.834 29.532 30.300 0.111 0.000 0.926 16 R HN -0.023 8.121 8.270 -0.003 0.124 0.407 17 P HA 0.107 4.592 4.420 0.108 0.000 0.261 17 P C -2.059 175.220 177.300 -0.035 0.000 1.183 17 P CA -1.010 62.146 63.100 0.093 0.000 0.761 17 P CB -0.599 31.115 31.700 0.023 0.000 0.785 18 P HA 0.176 3.391 4.420 -2.008 0.000 0.268 18 P C -2.258 174.706 177.300 -0.560 0.000 1.205 18 P CA -1.594 60.818 63.100 -1.147 0.000 0.771 18 P CB 0.116 30.932 31.700 -1.472 0.000 0.858 19 P HA 0.121 4.465 4.420 -0.127 0.000 0.280 19 P C -1.113 176.155 177.300 -0.052 0.000 1.300 19 P CA -0.345 62.653 63.100 -0.169 0.000 0.785 19 P CB 0.341 31.992 31.700 -0.082 0.000 0.874 20 S N 0.000 115.669 115.700 -0.052 0.000 0.000 20 S HA 0.000 4.465 4.470 -0.008 0.000 0.000 20 S CA 0.000 58.186 58.200 -0.023 0.000 0.000 20 S CB 0.000 63.178 63.200 -0.037 0.000 0.000 20 S HN 0.000 8.268 8.310 -0.070 0.000 0.000