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 1vf5_1_F DATA FIRST_RESID 1 DATA SEQUENCE MTEEMLYAAL LSFGLIFVGW GLGVLLLKIQ GAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 T N 0.803 115.350 114.554 -0.012 0.000 2.777 2 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 2 T C 1.340 176.024 174.700 -0.026 0.000 1.040 2 T CA 2.167 64.255 62.100 -0.021 0.000 1.141 2 T CB 0.072 68.932 68.868 -0.012 0.000 0.868 2 T HN 0.518 nan 8.240 nan 0.000 0.444 3 E N 0.424 120.625 120.200 0.001 0.000 2.448 3 E HA -0.147 4.203 4.350 -0.000 0.000 0.203 3 E C 1.908 178.519 176.600 0.018 0.000 1.046 3 E CA 0.843 57.263 56.400 0.034 0.000 0.871 3 E CB -0.026 29.714 29.700 0.067 0.000 0.790 3 E HN 0.704 nan 8.360 nan 0.000 0.545 4 E N -0.135 120.018 120.200 -0.079 0.000 2.250 4 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 4 E C 2.079 178.379 176.600 -0.501 0.000 0.986 4 E CA 0.808 57.058 56.400 -0.250 0.000 0.849 4 E CB 0.069 29.692 29.700 -0.129 0.000 0.797 4 E HN 0.385 nan 8.360 nan 0.000 0.482 5 M N -0.932 118.503 119.600 -0.275 0.000 2.615 5 M HA 0.151 4.631 4.480 -0.000 0.000 0.262 5 M C 1.759 177.956 176.300 -0.171 0.000 1.198 5 M CA 0.697 55.858 55.300 -0.233 0.000 1.165 5 M CB -0.020 32.508 32.600 -0.120 0.000 1.310 5 M HN -0.061 nan 8.290 nan 0.000 0.494 6 L N 0.735 121.898 121.223 -0.100 0.000 2.081 6 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 6 L C 2.914 179.809 176.870 0.041 0.000 1.080 6 L CA 1.801 56.630 54.840 -0.018 0.000 0.754 6 L CB -1.179 40.889 42.059 0.014 0.000 0.893 6 L HN 0.573 nan 8.230 nan 0.000 0.433 7 Y N -0.923 119.384 120.300 0.011 0.000 2.397 7 Y HA 0.263 4.812 4.550 -0.000 0.000 0.292 7 Y C 2.362 178.279 175.900 0.028 0.000 1.115 7 Y CA 0.098 58.208 58.100 0.017 0.000 1.208 7 Y CB -0.961 37.508 38.460 0.014 0.000 1.046 7 Y HN -0.026 nan 8.280 nan 0.000 0.552 8 A N 1.374 124.013 122.820 -0.301 0.000 1.972 8 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 8 A C 2.414 179.997 177.584 -0.002 0.000 1.169 8 A CA 1.920 53.840 52.037 -0.195 0.000 0.635 8 A CB -1.206 17.591 19.000 -0.339 0.000 0.810 8 A HN 0.658 nan 8.150 nan 0.000 0.446 9 A N -0.077 122.746 122.820 0.005 0.000 1.878 9 A HA 0.126 4.446 4.320 -0.000 0.000 0.213 9 A C 2.048 179.700 177.584 0.113 0.000 1.192 9 A CA 1.056 53.125 52.037 0.053 0.000 0.619 9 A CB -0.594 18.420 19.000 0.024 0.000 0.837 9 A HN 0.424 nan 8.150 nan 0.000 0.446 10 L N -0.428 120.857 121.223 0.104 0.000 2.089 10 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 10 L C 2.520 179.504 176.870 0.191 0.000 1.079 10 L CA 1.314 56.228 54.840 0.123 0.000 0.758 10 L CB -0.971 41.147 42.059 0.098 0.000 0.891 10 L HN 0.348 nan 8.230 nan 0.000 0.433 11 L N -0.589 120.745 121.223 0.185 0.000 2.083 11 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 11 L C 2.741 179.722 176.870 0.184 0.000 1.083 11 L CA 1.187 56.136 54.840 0.182 0.000 0.752 11 L CB -0.466 41.703 42.059 0.183 0.000 0.899 11 L HN 0.197 nan 8.230 nan 0.000 0.433 12 S N -0.404 115.403 115.700 0.179 0.000 2.356 12 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 12 S C 1.764 176.493 174.600 0.216 0.000 1.032 12 S CA 1.243 59.539 58.200 0.159 0.000 1.005 12 S CB -0.538 62.742 63.200 0.134 0.000 0.867 12 S HN 0.282 nan 8.310 nan 0.000 0.449 13 F N 2.584 122.627 119.950 0.154 0.000 2.010 13 F HA -0.062 4.465 4.527 -0.000 0.000 0.296 13 F C 2.550 178.602 175.800 0.421 0.000 1.146 13 F CA 1.677 59.834 58.000 0.262 0.000 1.181 13 F CB -1.185 37.926 39.000 0.186 0.000 0.965 13 F HN 0.237 nan 8.300 nan 0.000 0.480 14 G N 1.039 110.164 108.800 0.541 0.000 2.553 14 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 14 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 14 G C 1.656 176.789 174.900 0.389 0.000 1.195 14 G CA 1.049 46.402 45.100 0.420 0.000 0.779 14 G HN 0.374 nan 8.290 nan 0.000 0.577 15 L N 0.711 122.081 121.223 0.245 0.000 2.103 15 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 15 L C 2.975 179.928 176.870 0.138 0.000 1.080 15 L CA 1.365 56.304 54.840 0.165 0.000 0.764 15 L CB -0.929 41.199 42.059 0.115 0.000 0.890 15 L HN 0.215 nan 8.230 nan 0.000 0.435 16 I N -0.708 119.922 120.570 0.099 0.000 2.151 16 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 16 I C 2.558 178.605 176.117 -0.118 0.000 1.080 16 I CA 1.653 62.876 61.300 -0.128 0.000 1.339 16 I CB -1.243 36.487 38.000 -0.450 0.000 1.039 16 I HN 0.129 nan 8.210 nan 0.000 0.409 17 F N 0.355 120.364 119.950 0.099 0.000 2.259 17 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 17 F C 2.535 178.410 175.800 0.125 0.000 1.088 17 F CA 0.593 58.711 58.000 0.197 0.000 1.358 17 F CB -1.308 37.765 39.000 0.121 0.000 1.040 17 F HN -0.181 nan 8.300 nan 0.000 0.505 18 V N 0.061 120.135 119.914 0.267 0.000 2.358 18 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 18 V C 2.643 178.810 176.094 0.121 0.000 1.047 18 V CA 2.009 64.402 62.300 0.155 0.000 1.035 18 V CB -1.423 30.477 31.823 0.128 0.000 0.658 18 V HN 0.444 nan 8.190 nan 0.000 0.452 19 G N -1.162 107.708 108.800 0.117 0.000 2.404 19 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 19 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 19 G C 1.347 176.337 174.900 0.150 0.000 1.174 19 G CA 0.757 45.912 45.100 0.092 0.000 0.780 19 G HN 0.536 nan 8.290 nan 0.000 0.537 20 W N 2.301 123.553 121.300 -0.079 0.000 2.302 20 W HA -0.107 4.553 4.660 -0.000 0.000 0.320 20 W C 2.366 178.865 176.519 -0.032 0.000 1.241 20 W CA 1.790 59.082 57.345 -0.089 0.000 1.264 20 W CB -0.922 28.440 29.460 -0.164 0.000 1.154 20 W HN 0.148 nan 8.180 nan 0.000 0.483 21 G N 1.020 109.871 108.800 0.084 0.000 2.586 21 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 21 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 21 G C 1.721 176.620 174.900 -0.000 0.000 1.216 21 G CA 1.957 47.021 45.100 -0.060 0.000 0.786 21 G HN 0.354 nan 8.290 nan 0.000 0.583 22 L N 1.125 122.370 121.223 0.038 0.000 2.189 22 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 22 L C 3.084 179.981 176.870 0.044 0.000 1.097 22 L CA 0.874 55.734 54.840 0.034 0.000 0.764 22 L CB -0.776 41.306 42.059 0.037 0.000 0.900 22 L HN 0.353 nan 8.230 nan 0.000 0.436 23 G N 0.111 108.959 108.800 0.080 0.000 2.434 23 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 23 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 23 G C 1.564 176.511 174.900 0.078 0.000 1.202 23 G CA 0.894 46.048 45.100 0.090 0.000 0.788 23 G HN 0.159 nan 8.290 nan 0.000 0.539 24 V N 1.327 121.294 119.914 0.089 0.000 2.219 24 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 24 V C 2.727 178.827 176.094 0.011 0.000 1.053 24 V CA 1.894 64.218 62.300 0.041 0.000 1.009 24 V CB -0.923 30.871 31.823 -0.048 0.000 0.636 24 V HN 0.365 nan 8.190 nan 0.000 0.445 25 L N -0.814 120.404 121.223 -0.008 0.000 2.051 25 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 25 L C 2.507 179.379 176.870 0.005 0.000 1.076 25 L CA 1.611 56.446 54.840 -0.008 0.000 0.758 25 L CB -0.284 41.769 42.059 -0.011 0.000 0.890 25 L HN 0.294 nan 8.230 nan 0.000 0.433 26 L N -0.398 120.834 121.223 0.015 0.000 1.994 26 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 26 L C 2.552 179.431 176.870 0.015 0.000 1.071 26 L CA 1.848 56.698 54.840 0.016 0.000 0.745 26 L CB -1.160 40.912 42.059 0.021 0.000 0.892 26 L HN 0.348 nan 8.230 nan 0.000 0.431 27 L N -0.551 120.685 121.223 0.021 0.000 2.012 27 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 27 L C 2.608 179.486 176.870 0.013 0.000 1.073 27 L CA 1.382 56.234 54.840 0.020 0.000 0.748 27 L CB -0.514 41.562 42.059 0.029 0.000 0.891 27 L HN 0.270 nan 8.230 nan 0.000 0.431 28 K N 0.420 120.826 120.400 0.010 0.000 2.113 28 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 28 K C 1.533 178.135 176.600 0.003 0.000 1.047 28 K CA 1.451 57.741 56.287 0.004 0.000 0.928 28 K CB -0.255 32.243 32.500 -0.003 0.000 0.716 28 K HN 0.463 nan 8.250 nan 0.000 0.446 29 I N -0.666 119.906 120.570 0.003 0.000 3.780 29 I HA 0.016 4.186 4.170 -0.000 0.000 0.312 29 I C 0.510 176.629 176.117 0.004 0.000 1.377 29 I CA 0.162 61.464 61.300 0.003 0.000 1.224 29 I CB -0.299 37.703 38.000 0.002 0.000 1.110 29 I HN 0.153 nan 8.210 nan 0.000 0.418 30 Q N 0.294 120.097 119.800 0.005 0.000 1.687 30 Q HA 0.337 4.677 4.340 -0.000 0.000 0.173 30 Q C 0.440 176.443 176.000 0.006 0.000 0.704 30 Q CA 0.104 55.910 55.803 0.005 0.000 0.762 30 Q CB 0.675 29.417 28.738 0.007 0.000 1.202 30 Q HN 0.368 nan 8.270 nan 0.000 0.384 31 G N 0.512 109.316 108.800 0.007 0.000 2.992 31 G HA2 0.347 4.306 3.960 -0.000 0.000 0.677 31 G HA3 0.347 4.306 3.960 -0.000 0.000 0.677 31 G C -0.588 174.317 174.900 0.009 0.000 1.191 31 G CA -0.470 44.634 45.100 0.007 0.000 1.178 31 G HN 0.826 nan 8.290 nan 0.000 0.506 32 A N 2.097 124.923 122.820 0.011 0.000 2.280 32 A HA 0.844 5.164 4.320 -0.000 0.000 0.320 32 A C 0.284 177.877 177.584 0.014 0.000 1.366 32 A CA 0.202 52.248 52.037 0.015 0.000 0.938 32 A CB 0.945 19.956 19.000 0.020 0.000 1.157 32 A HN 0.885 nan 8.150 nan 0.000 0.536 33 E N 0.000 120.208 120.200 0.013 0.000 2.725 33 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 33 E CA 0.000 56.407 56.400 0.012 0.000 0.976 33 E CB 0.000 29.705 29.700 0.009 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440