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 1b5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENFNGGcLAG YMRTADGRcK PTF 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 E HA 0.000 4.360 4.350 0.017 0.000 0.291 1 E C 0.000 176.633 176.600 0.055 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.729 29.700 0.048 0.000 0.812 2 N N 2.018 120.711 118.700 -0.012 0.000 2.267 2 N HA -0.053 4.651 4.740 -0.061 0.000 0.226 2 N C -0.929 174.562 175.510 -0.033 0.000 1.314 2 N CA 0.483 53.464 53.050 -0.115 0.000 0.887 2 N CB 0.672 38.995 38.487 -0.274 0.000 1.120 2 N HN -0.143 8.216 8.380 -0.035 0.000 0.440 3 F N -3.397 116.567 119.950 0.023 0.000 2.432 3 F HA 0.421 4.971 4.527 0.038 0.000 0.329 3 F C 0.355 176.171 175.800 0.027 0.000 1.076 3 F CA -1.339 56.678 58.000 0.029 0.000 1.018 3 F CB 0.860 39.875 39.000 0.024 0.000 1.201 3 F HN -0.243 7.332 8.300 -1.207 0.000 0.489 4 N N 0.521 119.341 118.700 0.200 0.000 2.714 4 N HA 0.035 4.799 4.740 0.040 0.000 0.298 4 N C 0.444 176.058 175.510 0.172 0.000 1.298 4 N CA -0.667 52.454 53.050 0.117 0.000 1.007 4 N CB -1.041 37.496 38.487 0.083 0.000 1.318 4 N HN 0.261 8.780 8.380 0.231 0.000 0.516 5 G N -3.028 105.958 108.800 0.310 0.000 2.797 5 G HA2 -0.180 3.909 3.960 0.215 0.000 0.195 5 G HA3 -0.180 3.870 3.960 0.151 0.000 0.195 5 G C -0.671 174.367 174.900 0.230 0.000 1.026 5 G CA -0.483 44.764 45.100 0.244 0.000 0.759 5 G HN -0.630 7.906 8.290 0.530 0.072 0.475 6 G N -1.082 107.849 108.800 0.218 0.000 2.325 6 G HA2 -0.219 3.350 3.960 -0.651 0.000 0.214 6 G HA3 -0.219 3.605 3.960 -0.227 0.000 0.214 6 G C -1.224 173.624 174.900 -0.087 0.000 1.087 6 G CA -0.177 44.820 45.100 -0.172 0.000 0.811 6 G HN -0.339 8.151 8.290 0.333 0.000 0.486 7 c N -1.135 117.502 118.600 0.061 0.000 2.656 7 c HA 0.276 4.817 4.570 -0.048 0.000 0.404 7 c C -0.167 173.989 174.090 0.109 0.000 1.423 7 c CA -1.745 54.621 56.329 0.062 0.000 1.784 7 c CB 1.247 43.856 42.510 0.165 0.000 2.093 7 c HN -0.447 7.899 8.230 0.193 0.000 0.492 8 L N 1.202 122.531 121.223 0.176 0.000 2.121 8 L HA -0.033 4.385 4.340 0.130 0.000 0.200 8 L C -0.346 176.670 176.870 0.242 0.000 1.077 8 L CA 1.674 56.641 54.840 0.212 0.000 0.766 8 L CB 0.370 42.587 42.059 0.263 0.000 0.931 8 L HN 0.131 8.504 8.230 0.239 0.000 0.452 9 A N -3.108 119.902 122.820 0.316 0.000 1.258 9 A HA 0.094 4.512 4.320 0.163 0.000 0.218 9 A C -1.160 176.488 177.584 0.107 0.000 1.002 9 A CA -0.204 51.940 52.037 0.178 0.000 0.761 9 A CB 0.186 19.257 19.000 0.120 0.000 0.750 9 A HN -0.576 7.899 8.150 0.541 0.000 0.345 10 G N 0.542 109.402 108.800 0.101 0.000 2.541 10 G HA2 -0.194 3.790 3.960 0.040 0.000 0.201 10 G HA3 -0.194 3.739 3.960 -0.044 0.000 0.201 10 G C -1.462 173.453 174.900 0.026 0.000 1.026 10 G CA -0.066 45.047 45.100 0.022 0.000 0.687 10 G HN 0.001 8.377 8.290 0.142 0.000 0.492 11 Y N 1.610 121.978 120.300 0.114 0.000 2.607 11 Y HA -0.190 4.480 4.550 0.042 -0.095 0.348 11 Y C 0.922 176.840 175.900 0.031 0.000 1.261 11 Y CA 1.496 59.634 58.100 0.063 0.000 1.480 11 Y CB 0.590 39.085 38.460 0.059 0.000 1.358 11 Y HN -0.376 7.975 8.280 0.208 0.054 0.630 12 M N -1.498 118.199 119.600 0.161 0.000 2.705 12 M HA 0.408 4.941 4.480 0.088 0.000 0.311 12 M C -0.536 175.808 176.300 0.074 0.000 1.214 12 M CA -0.918 54.433 55.300 0.085 0.000 0.920 12 M CB 2.880 35.497 32.600 0.030 0.000 1.687 12 M HN 1.102 9.354 8.290 0.157 0.132 0.481 13 R N 1.021 121.551 120.500 0.051 0.000 2.230 13 R HA 0.171 4.531 4.340 0.033 0.000 0.337 13 R C 0.406 176.718 176.300 0.019 0.000 1.063 13 R CA -0.795 55.326 56.100 0.035 0.000 0.935 13 R CB 0.136 30.458 30.300 0.037 0.000 1.121 13 R HN 0.349 8.648 8.270 0.048 0.000 0.486 14 T N 2.857 117.418 114.554 0.011 0.000 2.895 14 T HA -0.190 4.161 4.350 0.001 0.000 0.386 14 T C 0.944 175.646 174.700 0.002 0.000 1.112 14 T CA -0.071 62.031 62.100 0.002 0.000 1.070 14 T CB 0.672 69.538 68.868 -0.003 0.000 1.319 14 T HN -0.282 7.964 8.240 0.011 0.000 0.519 15 A N -2.787 120.033 122.820 -0.001 0.000 2.251 15 A HA -0.024 4.297 4.320 0.001 0.000 0.209 15 A C -0.350 177.232 177.584 -0.002 0.000 1.187 15 A CA 1.167 53.203 52.037 -0.001 0.000 0.823 15 A CB -0.304 18.695 19.000 -0.002 0.000 0.846 15 A HN 0.255 8.403 8.150 -0.004 0.000 0.486 16 D N -2.971 117.426 120.400 -0.004 0.000 2.479 16 D HA 0.142 4.778 4.640 -0.006 0.000 0.216 16 D C 0.544 176.839 176.300 -0.009 0.000 1.110 16 D CA -0.730 53.266 54.000 -0.007 0.000 0.841 16 D CB 2.130 42.924 40.800 -0.011 0.000 1.040 16 D HN -0.709 7.590 8.370 -0.005 0.068 0.505 17 G N -0.885 107.911 108.800 -0.006 0.000 2.176 17 G HA2 -0.371 3.590 3.960 0.002 0.000 0.232 17 G HA3 -0.371 3.583 3.960 -0.010 0.000 0.232 17 G C -0.302 174.588 174.900 -0.017 0.000 0.986 17 G CA 0.031 45.127 45.100 -0.007 0.000 0.643 17 G HN -0.625 7.539 8.290 -0.003 0.125 0.522 18 R N 0.785 121.274 120.500 -0.019 0.000 2.402 18 R HA -0.109 4.203 4.340 -0.046 0.000 0.331 18 R C -0.819 175.466 176.300 -0.025 0.000 1.040 18 R CA -0.766 55.315 56.100 -0.032 0.000 0.980 18 R CB -0.355 29.929 30.300 -0.027 0.000 0.967 18 R HN -0.351 7.852 8.270 -0.015 0.058 0.440 19 c N 6.514 125.082 118.600 -0.053 0.000 2.698 19 c HA -0.065 4.752 4.570 0.032 -0.228 0.394 19 c C 0.801 174.894 174.090 0.006 0.000 1.358 19 c CA 0.299 56.606 56.329 -0.036 0.000 1.428 19 c CB -2.398 40.026 42.510 -0.143 0.000 2.259 19 c HN 0.612 8.793 8.230 -0.081 0.000 0.614 20 K N 5.428 125.887 120.400 0.097 0.000 2.177 20 K HA 0.547 4.938 4.320 0.119 0.000 0.238 20 K C -2.137 174.594 176.600 0.218 0.000 1.015 20 K CA -2.539 53.820 56.287 0.119 0.000 0.922 20 K CB 1.236 33.745 32.500 0.015 0.000 1.127 20 K HN 0.470 8.677 8.250 0.075 0.088 0.469 21 P HA 0.129 4.274 4.420 -0.458 0.000 0.275 21 P C -1.699 175.293 177.300 -0.513 0.000 1.227 21 P CA 0.189 62.964 63.100 -0.543 0.000 0.781 21 P CB 0.430 31.436 31.700 -1.157 0.000 0.906 22 T N -0.085 114.191 114.554 -0.462 0.000 3.085 22 T HA 0.092 4.337 4.350 -0.175 0.000 0.264 22 T C -0.935 173.695 174.700 -0.117 0.000 1.019 22 T CA 0.520 62.506 62.100 -0.190 0.000 0.910 22 T CB 0.269 69.114 68.868 -0.038 0.000 1.059 22 T HN -0.145 7.844 8.240 -0.418 0.000 0.542 23 F N 0.000 119.910 119.950 -0.067 0.000 2.286 23 F HA 0.000 4.500 4.527 -0.045 0.000 0.279 23 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 23 F CB 0.000 38.953 39.000 -0.079 0.000 1.145 23 F HN 0.000 7.435 8.300 -1.346 0.057 0.574