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 1l4t_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANTWRAFDGP GAHRALSGAP ISFIHLLS 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 2 A HA 0.000 3.987 4.320 -0.556 0.000 0.244 2 A C 0.000 177.304 177.584 -0.466 0.000 1.274 2 A CA 0.000 51.714 52.037 -0.539 0.000 0.836 2 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 3 N N -0.533 117.981 118.700 -0.311 0.000 2.244 3 N HA -0.131 4.546 4.740 -0.105 0.000 0.183 3 N C 1.688 177.090 175.510 -0.180 0.000 1.016 3 N CA 2.364 55.306 53.050 -0.179 0.000 0.866 3 N CB -0.481 37.942 38.487 -0.108 0.000 0.980 3 N HN 0.393 8.599 8.380 -0.290 0.000 0.430 4 T N 2.015 116.395 114.554 -0.291 0.000 2.614 4 T HA -0.244 4.064 4.350 -0.071 0.000 0.263 4 T C 1.636 176.325 174.700 -0.017 0.000 1.055 4 T CA 3.456 65.458 62.100 -0.162 0.000 1.162 4 T CB -0.156 68.595 68.868 -0.196 0.000 0.863 4 T HN -0.076 7.912 8.240 -0.420 0.000 0.414 5 W N -0.621 120.704 121.300 0.042 0.000 2.374 5 W HA -0.135 4.558 4.660 0.054 0.000 0.288 5 W C 1.385 177.957 176.519 0.088 0.000 1.218 5 W CA 0.324 57.702 57.345 0.055 0.000 1.245 5 W CB -1.292 28.187 29.460 0.032 0.000 1.126 5 W HN -0.313 7.566 8.180 -0.502 0.000 0.545 6 R N 2.008 122.703 120.500 0.325 0.000 2.066 6 R HA -0.361 4.159 4.340 0.300 0.000 0.232 6 R C 2.280 178.682 176.300 0.170 0.000 1.131 6 R CA 2.482 58.733 56.100 0.251 0.000 0.955 6 R CB -0.081 30.325 30.300 0.176 0.000 0.851 6 R HN -0.734 7.586 8.270 0.083 0.000 0.432 7 A N -1.443 121.456 122.820 0.132 0.000 1.940 7 A HA -0.231 4.138 4.320 0.082 0.000 0.219 7 A C 1.495 179.168 177.584 0.148 0.000 1.176 7 A CA 2.502 54.608 52.037 0.115 0.000 0.631 7 A CB -0.670 18.384 19.000 0.090 0.000 0.814 7 A HN -0.624 7.585 8.150 0.098 0.000 0.446 8 F N -1.367 118.620 119.950 0.062 0.000 2.060 8 F HA -0.242 4.310 4.527 0.042 0.000 0.295 8 F C -0.034 175.799 175.800 0.055 0.000 1.120 8 F CA 2.504 60.538 58.000 0.057 0.000 1.205 8 F CB 0.956 39.997 39.000 0.067 0.000 0.986 8 F HN -0.748 7.753 8.300 0.336 0.000 0.470 9 D N -2.480 118.054 120.400 0.223 0.000 2.481 9 D HA 0.122 4.766 4.640 0.007 0.000 0.246 9 D C -0.796 175.564 176.300 0.100 0.000 1.109 9 D CA -0.088 53.979 54.000 0.111 0.000 0.845 9 D CB 1.413 42.314 40.800 0.168 0.000 1.160 9 D HN -0.714 7.858 8.370 0.338 0.000 0.534 10 G N 3.554 112.385 108.800 0.051 0.000 2.531 10 G HA2 -0.249 3.729 3.960 0.030 0.000 0.283 10 G HA3 -0.249 3.743 3.960 0.053 0.000 0.283 10 G C -2.265 172.673 174.900 0.064 0.000 1.068 10 G CA -0.736 44.394 45.100 0.050 0.000 1.273 10 G HN 0.142 8.442 8.290 0.018 0.000 0.532 11 P HA 0.052 4.626 4.420 0.078 -0.108 0.274 11 P C -0.704 176.630 177.300 0.057 0.000 1.470 11 P CA -0.837 62.299 63.100 0.061 0.000 1.001 11 P CB -0.225 31.504 31.700 0.047 0.000 1.332 12 G N 3.868 112.703 108.800 0.058 0.000 3.749 12 G HA2 0.285 4.272 3.960 0.045 0.000 0.339 12 G HA3 0.285 4.254 3.960 0.015 0.000 0.339 12 G C -0.862 174.062 174.900 0.040 0.000 1.513 12 G CA -0.356 44.767 45.100 0.038 0.000 1.035 12 G HN -0.237 8.095 8.290 0.070 0.000 0.480 13 A N 4.801 127.667 122.820 0.077 0.000 1.835 13 A HA -0.216 4.144 4.320 0.068 0.000 0.213 13 A C 0.613 178.245 177.584 0.081 0.000 1.210 13 A CA 2.254 54.341 52.037 0.083 0.000 0.605 13 A CB -0.022 19.034 19.000 0.093 0.000 0.860 13 A HN 0.154 8.365 8.150 0.102 0.000 0.447 14 H N -1.172 117.908 119.070 0.017 0.000 2.357 14 H HA -0.225 4.339 4.556 0.014 0.000 0.301 14 H C 1.596 176.929 175.328 0.009 0.000 1.082 14 H CA 2.624 58.679 56.048 0.012 0.000 1.342 14 H CB -0.360 29.407 29.762 0.008 0.000 1.389 14 H HN 0.205 8.674 8.280 0.315 0.000 0.511 15 R N -1.456 118.666 120.500 -0.630 0.000 2.091 15 R HA -0.318 3.757 4.340 -0.441 0.000 0.238 15 R C 1.898 178.090 176.300 -0.180 0.000 1.136 15 R CA 2.488 58.337 56.100 -0.418 0.000 0.959 15 R CB -0.880 29.200 30.300 -0.367 0.000 0.856 15 R HN 0.233 8.104 8.270 -0.666 0.000 0.437 16 A N -0.350 122.406 122.820 -0.107 0.000 1.898 16 A HA -0.174 4.108 4.320 -0.062 0.000 0.216 16 A C 1.821 179.386 177.584 -0.032 0.000 1.181 16 A CA 2.004 54.011 52.037 -0.050 0.000 0.620 16 A CB -0.393 18.606 19.000 -0.002 0.000 0.819 16 A HN -0.471 7.615 8.150 -0.108 0.000 0.442 17 L N -3.291 117.926 121.223 -0.010 0.000 2.079 17 L HA -0.403 3.958 4.340 0.034 0.000 0.210 17 L C 2.049 178.919 176.870 -0.000 0.000 1.081 17 L CA 2.462 57.312 54.840 0.016 0.000 0.752 17 L CB 0.067 42.150 42.059 0.040 0.000 0.896 17 L HN -0.582 7.640 8.230 -0.012 0.000 0.433 18 S N -3.016 112.669 115.700 -0.024 0.000 2.355 18 S HA -0.142 4.321 4.470 -0.012 0.000 0.222 18 S C 1.293 175.852 174.600 -0.069 0.000 1.031 18 S CA 2.174 60.355 58.200 -0.033 0.000 0.993 18 S CB 0.429 63.609 63.200 -0.033 0.000 0.859 18 S HN -0.574 7.713 8.310 -0.039 0.000 0.453 19 G N 0.883 109.622 108.800 -0.101 0.000 2.620 19 G HA2 -0.036 3.821 3.960 -0.172 0.000 0.200 19 G HA3 -0.036 3.833 3.960 -0.153 0.000 0.200 19 G C -1.786 172.958 174.900 -0.261 0.000 1.710 19 G CA 0.145 45.146 45.100 -0.165 0.000 0.919 19 G HN -0.713 7.522 8.290 -0.091 0.000 0.455 20 A N 0.137 122.807 122.820 -0.250 0.000 2.586 20 A HA 0.343 4.409 4.320 -0.423 0.000 0.320 20 A C -2.454 175.112 177.584 -0.030 0.000 1.281 20 A CA -2.166 49.695 52.037 -0.295 0.000 0.775 20 A CB -0.104 18.628 19.000 -0.446 0.000 1.122 20 A HN 0.091 8.135 8.150 -0.177 0.000 0.470 21 P HA 0.303 4.768 4.420 0.076 0.000 0.344 21 P C 0.465 177.860 177.300 0.159 0.000 1.321 21 P CA -1.178 61.983 63.100 0.102 0.000 0.773 21 P CB 0.986 32.742 31.700 0.094 0.000 1.723 22 I N -1.256 119.422 120.570 0.180 0.000 2.163 22 I HA -0.429 3.848 4.170 0.178 0.000 0.243 22 I C 1.747 178.018 176.117 0.258 0.000 1.085 22 I CA 2.941 64.371 61.300 0.218 0.000 1.347 22 I CB -0.793 37.373 38.000 0.275 0.000 1.044 22 I HN 0.040 8.349 8.210 0.165 0.000 0.408 23 S N -0.630 115.224 115.700 0.258 0.000 2.383 23 S HA -0.360 4.320 4.470 0.351 0.000 0.229 23 S C 1.899 176.648 174.600 0.248 0.000 1.030 23 S CA 2.889 61.248 58.200 0.264 0.000 1.002 23 S CB -0.470 62.834 63.200 0.173 0.000 0.829 23 S HN -0.048 8.386 8.310 0.206 0.000 0.467 24 F N 1.992 121.993 119.950 0.085 0.000 2.171 24 F HA -0.282 4.278 4.527 0.055 0.000 0.300 24 F C 0.999 176.820 175.800 0.035 0.000 1.090 24 F CA 2.683 60.715 58.000 0.053 0.000 1.293 24 F CB 0.149 39.168 39.000 0.032 0.000 1.013 24 F HN -0.248 8.255 8.300 0.337 0.000 0.486 25 I N -1.930 118.698 120.570 0.096 0.000 2.163 25 I HA -0.617 3.512 4.170 -0.067 0.000 0.243 25 I C 1.872 177.903 176.117 -0.143 0.000 1.085 25 I CA 3.498 64.761 61.300 -0.062 0.000 1.347 25 I CB -0.424 37.532 38.000 -0.074 0.000 1.044 25 I HN -0.825 7.507 8.210 0.203 0.000 0.408 26 H N -2.202 116.864 119.070 -0.006 0.000 2.422 26 H HA -0.259 4.292 4.556 -0.009 0.000 0.298 26 H C 1.578 176.869 175.328 -0.062 0.000 1.098 26 H CA 3.006 59.044 56.048 -0.017 0.000 1.315 26 H CB -0.038 29.733 29.762 0.014 0.000 1.382 26 H HN -0.752 7.536 8.280 0.014 0.000 0.523 27 L N -3.176 118.040 121.223 -0.011 0.000 2.042 27 L HA -0.271 4.048 4.340 -0.035 0.000 0.210 27 L C 1.610 178.406 176.870 -0.124 0.000 1.076 27 L CA 1.569 56.353 54.840 -0.093 0.000 0.749 27 L CB -0.403 41.545 42.059 -0.185 0.000 0.893 27 L HN -0.428 7.788 8.230 -0.023 0.000 0.432 28 L N -2.461 118.656 121.223 -0.177 0.000 2.046 28 L HA -0.254 4.006 4.340 -0.134 0.000 0.208 28 L C 1.325 178.153 176.870 -0.071 0.000 1.077 28 L CA 1.432 56.190 54.840 -0.136 0.000 0.747 28 L CB 0.018 41.985 42.059 -0.154 0.000 0.896 28 L HN -0.436 7.655 8.230 -0.231 0.000 0.432 29 S N 0.000 115.671 115.700 -0.049 0.000 2.498 29 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 29 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 29 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 29 S HN 0.000 8.274 8.310 -0.060 0.000 0.517