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 1og7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KYYGNGVHcG KHScTVDWGT AIGNIGNNAA ANWATGGNAG WNK 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 K HA 0.000 4.260 4.320 -0.100 0.000 0.191 1 K C 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 1 K CB 0.000 32.331 32.500 -0.282 0.000 1.064 2 Y N 7.151 127.394 120.300 -0.095 0.000 2.537 2 Y HA 0.035 4.920 4.550 0.240 -0.190 0.339 2 Y C -0.497 175.359 175.900 -0.074 0.000 1.066 2 Y CA 0.160 58.285 58.100 0.042 0.000 1.357 2 Y CB 0.264 38.747 38.460 0.037 0.000 1.175 2 Y HN 0.339 8.715 8.280 0.160 0.000 0.525 3 Y N 6.383 126.725 120.300 0.069 0.000 2.503 3 Y HA 0.074 4.697 4.550 0.122 0.000 0.277 3 Y C -0.059 175.870 175.900 0.048 0.000 1.102 3 Y CA 1.027 59.163 58.100 0.061 0.000 1.261 3 Y CB 1.130 39.587 38.460 -0.005 0.000 1.096 3 Y HN 0.247 8.586 8.280 0.099 0.000 0.546 4 G N -2.290 106.525 108.800 0.025 0.000 2.354 4 G HA2 -0.175 3.861 3.960 0.127 0.000 0.582 4 G HA3 -0.175 3.886 3.960 0.168 0.000 0.582 4 G C -1.346 173.501 174.900 -0.088 0.000 1.316 4 G CA -0.780 44.343 45.100 0.038 0.000 0.995 4 G HN -0.866 7.271 8.290 -0.255 0.000 0.573 5 N N -0.070 118.623 118.700 -0.012 0.000 2.776 5 N HA -0.372 4.376 4.740 0.012 0.000 0.168 5 N C -0.767 174.699 175.510 -0.073 0.000 0.289 5 N CA 2.603 55.632 53.050 -0.035 0.000 1.789 5 N CB -0.725 37.727 38.487 -0.058 0.000 1.284 5 N HN 0.368 8.785 8.380 0.062 0.000 0.405 6 G N -1.902 106.786 108.800 -0.186 0.000 3.342 6 G HA2 0.219 4.229 3.960 -0.224 0.000 0.252 6 G HA3 0.219 4.069 3.960 -0.183 0.000 0.252 6 G C -0.655 173.810 174.900 -0.725 0.000 1.011 6 G CA -0.387 44.530 45.100 -0.305 0.000 0.869 6 G HN -0.124 8.050 8.290 -0.194 0.000 0.514 7 V N 3.731 123.302 119.914 -0.572 0.000 2.389 7 V HA 0.039 4.022 4.120 -0.364 -0.082 0.264 7 V C -1.745 174.085 176.094 -0.440 0.000 1.049 7 V CA 0.200 62.250 62.300 -0.418 0.000 0.932 7 V CB -0.344 31.405 31.823 -0.123 0.000 1.011 7 V HN 0.004 7.966 8.190 -0.380 0.000 0.475 8 H N 6.843 125.890 119.070 -0.039 0.000 2.336 8 H HA 0.396 5.081 4.556 0.004 -0.126 0.230 8 H C -0.608 174.775 175.328 0.092 0.000 1.426 8 H CA -2.895 53.162 56.048 0.016 0.000 1.359 8 H CB -2.130 27.655 29.762 0.038 0.000 1.555 8 H HN -0.407 7.643 8.280 -0.517 -0.080 0.512 9 c N 0.880 119.601 118.600 0.200 0.000 2.611 9 c HA -0.193 4.565 4.570 0.163 -0.090 0.416 9 c C 0.191 174.362 174.090 0.136 0.000 1.366 9 c CA 1.716 58.158 56.329 0.189 0.000 1.761 9 c CB -0.499 42.188 42.510 0.295 0.000 2.619 9 c HN 0.152 8.531 8.230 0.248 0.000 0.606 10 G N 3.187 112.047 108.800 0.101 0.000 2.732 10 G HA2 0.161 4.139 3.960 0.030 0.000 0.206 10 G HA3 0.161 4.150 3.960 0.048 0.000 0.206 10 G C -0.674 174.234 174.900 0.013 0.000 1.253 10 G CA 0.548 45.676 45.100 0.047 0.000 0.796 10 G HN 0.300 8.655 8.290 0.109 0.000 0.616 11 K N -2.339 118.043 120.400 -0.030 0.000 2.711 11 K HA 0.157 4.476 4.320 -0.002 0.000 0.197 11 K C -0.273 176.334 176.600 0.013 0.000 1.535 11 K CA 0.663 56.913 56.287 -0.062 0.000 1.170 11 K CB 1.069 33.463 32.500 -0.177 0.000 1.596 11 K HN -0.382 7.856 8.250 -0.020 0.000 0.584 12 H N -2.892 116.194 119.070 0.026 0.000 2.865 12 H HA 0.359 4.922 4.556 0.012 0.000 0.247 12 H C -1.655 173.669 175.328 -0.008 0.000 1.181 12 H CA -0.426 55.625 56.048 0.004 0.000 0.975 12 H CB 1.497 31.250 29.762 -0.014 0.000 1.899 12 H HN -0.294 7.935 8.280 -0.085 0.000 0.651 13 S N -2.017 113.815 115.700 0.221 0.000 2.900 13 S HA 0.238 4.985 4.470 0.144 -0.190 0.253 13 S C -0.286 174.400 174.600 0.143 0.000 1.029 13 S CA -0.919 57.390 58.200 0.181 0.000 1.096 13 S CB 1.066 64.383 63.200 0.195 0.000 1.067 13 S HN -0.337 8.078 8.310 0.175 0.000 0.610 14 c N 3.930 122.619 118.600 0.148 0.000 2.550 14 c HA -0.117 4.607 4.570 0.120 -0.082 0.404 14 c C 1.485 175.659 174.090 0.139 0.000 1.406 14 c CA 1.301 57.711 56.329 0.134 0.000 1.368 14 c CB -2.042 40.543 42.510 0.125 0.000 2.363 14 c HN 0.120 8.439 8.230 0.149 0.000 0.625 15 T N 5.532 120.094 114.554 0.013 0.000 2.674 15 T HA -0.294 4.204 4.350 0.153 -0.056 0.265 15 T C 1.228 175.988 174.700 0.100 0.000 1.039 15 T CA 3.336 65.459 62.100 0.038 0.000 1.150 15 T CB 0.426 69.245 68.868 -0.081 0.000 0.864 15 T HN 0.070 8.355 8.240 -0.018 -0.055 0.427 16 V N -3.946 115.898 119.914 -0.117 0.000 0.620 16 V HA -0.538 3.437 4.120 -0.242 0.000 0.092 16 V C -0.618 175.406 176.094 -0.118 0.000 1.598 16 V CA 3.896 66.083 62.300 -0.188 0.000 3.316 16 V CB -1.558 30.019 31.823 -0.410 0.000 0.589 16 V HN 0.035 7.964 8.190 -0.264 0.102 0.601 17 D N -4.651 115.757 120.400 0.013 0.000 2.456 17 D HA 0.004 4.687 4.640 0.071 0.000 0.530 17 D C -1.227 175.219 176.300 0.243 0.000 1.034 17 D CA 0.659 54.710 54.000 0.085 0.000 1.092 17 D CB 1.435 42.250 40.800 0.025 0.000 1.552 17 D HN 0.255 8.626 8.370 0.138 0.083 0.388 18 W N -2.650 118.627 121.300 -0.037 0.000 2.252 18 W HA 0.511 5.157 4.660 -0.023 0.000 0.338 18 W C -0.535 175.965 176.519 -0.032 0.000 0.914 18 W CA -1.437 55.889 57.345 -0.031 0.000 1.754 18 W CB 1.870 31.310 29.460 -0.032 0.000 1.135 18 W HN -0.284 8.269 8.180 0.621 0.000 0.531 19 G N 1.717 110.663 108.800 0.243 0.000 2.509 19 G HA2 -0.375 3.663 3.960 0.130 0.000 0.218 19 G HA3 -0.375 3.467 3.960 -0.197 0.000 0.218 19 G C 0.652 175.489 174.900 -0.106 0.000 1.124 19 G CA 2.369 47.473 45.100 0.006 0.000 0.776 19 G HN 0.198 8.640 8.290 0.396 0.085 0.547 20 T N -0.068 114.447 114.554 -0.065 0.000 2.821 20 T HA -0.379 3.932 4.350 -0.065 0.000 0.267 20 T C 1.130 175.712 174.700 -0.197 0.000 1.046 20 T CA 3.245 65.291 62.100 -0.090 0.000 1.139 20 T CB -0.981 67.869 68.868 -0.030 0.000 0.871 20 T HN -0.165 8.038 8.240 0.003 0.039 0.454 21 A N 1.942 124.588 122.820 -0.289 0.000 1.835 21 A HA -0.230 3.931 4.320 -0.264 0.000 0.215 21 A C 1.777 179.077 177.584 -0.474 0.000 1.199 21 A CA 2.893 54.700 52.037 -0.382 0.000 0.615 21 A CB -0.677 18.034 19.000 -0.482 0.000 0.838 21 A HN -0.286 7.581 8.150 -0.273 0.119 0.444 22 I N -5.092 115.058 120.570 -0.700 0.000 2.264 22 I HA -0.440 3.448 4.170 -0.471 0.000 0.248 22 I C 1.849 177.705 176.117 -0.434 0.000 1.111 22 I CA 3.237 64.198 61.300 -0.566 0.000 1.382 22 I CB -0.806 36.806 38.000 -0.647 0.000 1.060 22 I HN -0.544 7.084 8.210 -0.969 0.000 0.418 23 G N -0.250 108.282 108.800 -0.447 0.000 2.421 23 G HA2 -0.484 3.214 3.960 -0.529 0.000 0.216 23 G HA3 -0.484 2.867 3.960 -1.127 -0.068 0.216 23 G C 0.856 175.354 174.900 -0.669 0.000 1.171 23 G CA 2.322 46.984 45.100 -0.730 0.000 0.775 23 G HN 0.104 8.159 8.290 -0.391 0.000 0.543 24 N N 1.834 120.309 118.700 -0.375 0.000 2.106 24 N HA -0.243 4.360 4.740 -0.229 0.000 0.188 24 N C 2.168 177.533 175.510 -0.242 0.000 1.029 24 N CA 2.616 55.511 53.050 -0.258 0.000 0.848 24 N CB 0.065 38.441 38.487 -0.186 0.000 1.007 24 N HN -0.382 7.802 8.380 -0.327 0.000 0.423 25 I N -0.531 119.889 120.570 -0.250 0.000 2.163 25 I HA -0.569 3.497 4.170 -0.173 0.000 0.243 25 I C 1.688 177.690 176.117 -0.193 0.000 1.085 25 I CA 4.254 65.430 61.300 -0.206 0.000 1.347 25 I CB -0.278 37.596 38.000 -0.210 0.000 1.044 25 I HN 0.163 8.204 8.210 -0.283 0.000 0.408 26 G N -1.892 106.767 108.800 -0.234 0.000 2.476 26 G HA2 -0.478 3.351 3.960 -0.220 0.000 0.218 26 G HA3 -0.478 3.414 3.960 -0.115 0.000 0.218 26 G C 0.865 175.686 174.900 -0.132 0.000 1.164 26 G CA 2.364 47.356 45.100 -0.179 0.000 0.768 26 G HN 0.195 8.306 8.290 -0.298 0.000 0.560 27 N N 0.254 118.841 118.700 -0.189 0.000 2.396 27 N HA -0.190 4.530 4.740 -0.034 0.000 0.180 27 N C 2.250 177.688 175.510 -0.120 0.000 1.028 27 N CA 2.474 55.462 53.050 -0.103 0.000 0.893 27 N CB 0.296 38.735 38.487 -0.080 0.000 0.967 27 N HN -0.131 8.057 8.380 -0.319 0.000 0.440 28 N N 0.379 118.996 118.700 -0.140 0.000 2.216 28 N HA -0.303 4.351 4.740 -0.144 0.000 0.183 28 N C 1.146 176.560 175.510 -0.160 0.000 1.017 28 N CA 3.024 55.986 53.050 -0.147 0.000 0.861 28 N CB 0.221 38.620 38.487 -0.146 0.000 0.986 28 N HN -0.142 8.027 8.380 -0.158 0.116 0.428 29 A N -0.208 122.532 122.820 -0.133 0.000 1.883 29 A HA -0.230 3.988 4.320 -0.169 0.000 0.217 29 A C 2.059 179.619 177.584 -0.041 0.000 1.186 29 A CA 2.954 54.924 52.037 -0.112 0.000 0.624 29 A CB -0.694 18.261 19.000 -0.076 0.000 0.822 29 A HN -0.153 7.921 8.150 -0.127 0.000 0.444 30 A N -4.035 118.798 122.820 0.020 0.000 2.259 30 A HA -0.177 4.354 4.320 0.351 0.000 0.212 30 A C -0.601 176.983 177.584 0.000 0.000 1.178 30 A CA 1.454 53.581 52.037 0.149 0.000 0.734 30 A CB -0.313 18.777 19.000 0.150 0.000 0.774 30 A HN -0.221 7.923 8.150 -0.010 0.000 0.481 31 A N -5.414 117.349 122.820 -0.096 0.000 2.571 31 A HA 0.226 4.467 4.320 -0.131 0.000 0.274 31 A C 0.232 177.744 177.584 -0.120 0.000 1.196 31 A CA -0.435 51.525 52.037 -0.129 0.000 0.957 31 A CB 0.064 18.962 19.000 -0.171 0.000 1.150 31 A HN -0.781 7.114 8.150 -0.109 0.190 0.539 32 N N -0.378 118.168 118.700 -0.257 0.000 2.084 32 N HA -0.270 4.025 4.740 -0.741 0.000 0.190 32 N C 1.799 177.362 175.510 0.088 0.000 1.030 32 N CA 3.202 55.986 53.050 -0.442 0.000 0.849 32 N CB 0.356 38.423 38.487 -0.700 0.000 1.012 32 N HN -0.553 7.590 8.380 -0.194 0.121 0.423 33 W N -3.035 118.213 121.300 -0.087 0.000 1.135 33 W HA -0.497 4.215 4.660 -0.020 -0.064 0.224 33 W C -1.046 175.487 176.519 0.024 0.000 0.934 33 W CA 1.335 58.676 57.345 -0.006 0.000 0.370 33 W CB -1.241 28.239 29.460 0.033 0.000 1.931 33 W HN -0.133 8.136 8.180 0.181 0.020 1.394 34 A N -3.745 119.220 122.820 0.241 0.000 2.234 34 A HA -0.252 4.121 4.320 0.088 0.000 0.216 34 A C -0.689 176.927 177.584 0.052 0.000 1.167 34 A CA 1.753 53.877 52.037 0.144 0.000 0.698 34 A CB 0.139 19.328 19.000 0.316 0.000 0.779 34 A HN -0.108 8.074 8.150 0.323 0.162 0.475 35 T N -1.757 112.812 114.554 0.025 0.000 3.850 35 T HA -0.413 4.144 4.350 0.035 -0.186 0.384 35 T C 0.094 174.764 174.700 -0.051 0.000 0.761 35 T CA 1.145 63.250 62.100 0.008 0.000 2.067 35 T CB -2.256 66.625 68.868 0.021 0.000 1.777 35 T HN -0.337 7.912 8.240 0.065 0.030 0.835 36 G N 2.360 111.082 108.800 -0.130 0.000 2.200 36 G HA2 -0.444 3.457 3.960 -0.099 0.000 0.267 36 G HA3 -0.444 3.386 3.960 -0.217 0.000 0.267 36 G C -0.209 174.624 174.900 -0.112 0.000 0.993 36 G CA 1.128 46.139 45.100 -0.148 0.000 0.701 36 G HN 0.064 8.176 8.290 -0.167 0.078 0.524 37 G N -2.966 105.786 108.800 -0.079 0.000 2.144 37 G HA2 -0.402 3.584 3.960 0.044 0.000 0.218 37 G HA3 -0.402 3.636 3.960 0.131 0.000 0.218 37 G C 0.743 175.670 174.900 0.046 0.000 0.988 37 G CA -0.319 44.804 45.100 0.039 0.000 0.659 37 G HN -0.044 8.118 8.290 -0.118 0.057 0.522 38 N N 2.933 121.645 118.700 0.020 0.000 2.061 38 N HA -0.291 4.457 4.740 0.013 0.000 0.193 38 N C 1.008 176.536 175.510 0.031 0.000 1.030 38 N CA 2.611 55.671 53.050 0.017 0.000 0.856 38 N CB 0.098 38.586 38.487 0.001 0.000 1.023 38 N HN 0.271 8.506 8.380 -0.003 0.143 0.424 39 A N -4.811 118.039 122.820 0.051 0.000 2.302 39 A HA 0.244 4.584 4.320 0.034 0.000 0.219 39 A C 0.135 177.771 177.584 0.086 0.000 1.243 39 A CA -0.526 51.546 52.037 0.057 0.000 0.856 39 A CB -0.057 18.977 19.000 0.055 0.000 0.893 39 A HN -0.212 7.973 8.150 0.059 0.000 0.491 40 G N -2.070 106.794 108.800 0.106 0.000 2.179 40 G HA2 -0.279 3.735 3.960 0.091 0.000 0.260 40 G HA3 -0.279 3.799 3.960 0.114 -0.050 0.260 40 G C -0.322 174.712 174.900 0.223 0.000 0.977 40 G CA 0.015 45.190 45.100 0.126 0.000 0.641 40 G HN -0.180 7.956 8.290 0.091 0.209 0.533 41 W N -0.782 120.528 121.300 0.018 0.000 6.554 41 W HA -0.423 4.257 4.660 0.033 0.000 0.398 41 W C -1.392 175.140 176.519 0.021 0.000 1.492 41 W CA 0.077 57.438 57.345 0.026 0.000 1.078 41 W CB -1.816 27.662 29.460 0.030 0.000 2.653 41 W HN -0.000 8.277 8.180 0.280 0.071 1.591 42 N N -0.061 118.666 118.700 0.045 0.000 2.414 42 N HA -0.249 4.455 4.740 -0.060 0.000 0.268 42 N C -0.601 174.818 175.510 -0.153 0.000 1.286 42 N CA 1.359 54.378 53.050 -0.052 0.000 0.896 42 N CB 0.351 38.833 38.487 -0.007 0.000 1.093 42 N HN -0.008 8.426 8.380 0.111 0.013 0.480 43 K N 0.000 120.270 120.400 -0.217 0.000 2.780 43 K HA 0.000 4.212 4.320 -0.180 0.000 0.191 43 K CA 0.000 56.146 56.287 -0.234 0.000 0.838 43 K CB 0.000 32.254 32.500 -0.410 0.000 1.064 43 K HN 0.000 8.136 8.250 -0.191 0.000 0.543