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 1d2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPPQcQPGE FAcANSRcIQ ERWKcDGDND cLDNSDEAPA LcHQH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 2.980 118.684 115.700 0.007 0.000 2.395 2 S HA 0.267 4.742 4.470 0.008 0.000 0.207 2 S C -2.203 172.402 174.600 0.007 0.000 1.454 2 S CA -0.965 57.239 58.200 0.007 0.000 1.211 2 S CB 1.048 64.250 63.200 0.004 0.000 1.093 2 S HN -0.448 7.866 8.310 0.006 0.000 0.472 3 P HA 0.336 4.762 4.420 0.009 0.000 0.286 3 P C -1.285 176.022 177.300 0.011 0.000 1.321 3 P CA -1.477 61.631 63.100 0.013 0.000 0.790 3 P CB 0.257 31.972 31.700 0.024 0.000 0.897 4 P HA -0.187 4.296 4.420 0.000 -0.062 0.212 4 P C 0.505 177.802 177.300 -0.006 0.000 1.179 4 P CA 1.081 64.179 63.100 -0.003 0.000 0.898 4 P CB 0.803 32.496 31.700 -0.010 0.000 0.775 5 Q N -7.006 112.784 119.800 -0.016 0.000 2.347 5 Q HA -0.350 3.966 4.340 -0.039 0.000 0.159 5 Q C -0.570 175.388 176.000 -0.071 0.000 0.568 5 Q CA 1.720 57.505 55.803 -0.031 0.000 1.340 5 Q CB -0.840 27.902 28.738 0.008 0.000 1.236 5 Q HN 0.401 8.661 8.270 -0.017 0.000 0.988 6 c N -6.307 112.253 118.600 -0.067 0.000 4.191 6 c HA 0.054 4.567 4.570 -0.095 0.000 0.461 6 c C -1.389 172.663 174.090 -0.063 0.000 1.038 6 c CA 0.769 57.044 56.329 -0.089 0.000 2.329 6 c CB 0.773 43.203 42.510 -0.133 0.000 2.959 6 c HN 0.028 8.142 8.230 -0.045 0.089 0.392 7 Q N -0.253 119.518 119.800 -0.048 0.000 3.017 7 Q HA 0.468 4.790 4.340 -0.030 0.000 0.299 7 Q C -2.599 173.389 176.000 -0.020 0.000 1.046 7 Q CA -3.552 52.232 55.803 -0.032 0.000 0.821 7 Q CB 0.490 29.211 28.738 -0.030 0.000 1.481 7 Q HN 0.000 8.242 8.270 -0.048 0.000 0.494 8 P HA -0.076 4.340 4.420 -0.006 0.000 0.230 8 P C -1.078 176.222 177.300 -0.000 0.000 1.791 8 P CA 0.135 63.232 63.100 -0.006 0.000 1.020 8 P CB -1.745 29.952 31.700 -0.005 0.000 1.977 9 G N 1.933 110.734 108.800 0.002 0.000 2.596 9 G HA2 -0.175 3.794 3.960 0.015 0.000 0.233 9 G HA3 -0.175 3.791 3.960 0.011 0.000 0.233 9 G C -1.824 173.087 174.900 0.017 0.000 2.234 9 G CA 0.248 45.355 45.100 0.011 0.000 0.878 9 G HN 0.075 8.301 8.290 -0.003 0.062 0.491 10 E N -1.366 118.847 120.200 0.022 0.000 2.475 10 E HA 0.833 5.202 4.350 0.031 0.000 0.221 10 E C -2.519 174.147 176.600 0.109 0.000 0.793 10 E CA -2.162 54.254 56.400 0.027 0.000 0.922 10 E CB 4.124 33.805 29.700 -0.031 0.000 1.778 10 E HN 0.340 8.711 8.360 0.018 0.000 0.392 11 F N 1.869 121.752 119.950 -0.111 0.000 2.493 11 F HA 0.590 5.251 4.527 -0.051 -0.164 0.329 11 F C -2.411 173.325 175.800 -0.107 0.000 1.126 11 F CA -3.144 54.801 58.000 -0.092 0.000 0.937 11 F CB 3.551 42.507 39.000 -0.075 0.000 1.146 11 F HN 0.776 8.990 8.300 0.036 0.108 0.442 12 A N 8.694 131.438 122.820 -0.127 0.000 2.260 12 A HA 0.547 4.854 4.320 -0.381 -0.216 0.312 12 A C -1.385 175.922 177.584 -0.462 0.000 1.321 12 A CA -1.956 49.902 52.037 -0.298 0.000 0.928 12 A CB 0.084 19.039 19.000 -0.077 0.000 1.158 12 A HN 0.309 8.947 8.150 0.256 -0.335 0.542 13 c N 5.281 123.467 118.600 -0.691 0.000 2.415 13 c HA 0.023 4.408 4.570 -0.308 0.000 0.369 13 c C 1.112 175.113 174.090 -0.148 0.000 1.279 13 c CA -1.426 54.635 56.329 -0.447 0.000 1.886 13 c CB 0.072 42.304 42.510 -0.463 0.000 2.468 13 c HN 0.488 8.211 8.230 -0.656 0.114 0.553 14 A N 9.202 132.009 122.820 -0.021 0.000 2.186 14 A HA -0.259 4.050 4.320 -0.017 0.000 0.219 14 A C 0.440 178.014 177.584 -0.017 0.000 1.159 14 A CA 2.383 54.416 52.037 -0.006 0.000 0.680 14 A CB -0.749 18.269 19.000 0.030 0.000 0.787 14 A HN 0.612 8.796 8.150 0.055 0.000 0.467 15 N N -2.914 115.771 118.700 -0.025 0.000 2.289 15 N HA -0.197 4.535 4.740 -0.013 0.000 0.184 15 N C -0.098 175.386 175.510 -0.043 0.000 1.016 15 N CA 1.509 54.544 53.050 -0.025 0.000 0.872 15 N CB 1.057 39.536 38.487 -0.014 0.000 0.973 15 N HN -0.583 7.731 8.380 -0.030 0.048 0.433 16 S N -5.192 110.465 115.700 -0.072 0.000 4.482 16 S HA -0.167 4.279 4.470 -0.078 -0.024 0.101 16 S C -2.054 172.477 174.600 -0.115 0.000 0.950 16 S CA 0.565 58.717 58.200 -0.079 0.000 0.864 16 S CB -0.830 62.338 63.200 -0.053 0.000 0.477 16 S HN 0.193 8.295 8.310 -0.094 0.151 0.800 17 R N -0.469 119.923 120.500 -0.181 0.000 2.621 17 R HA 0.488 4.725 4.340 -0.173 0.000 0.292 17 R C -1.427 174.681 176.300 -0.321 0.000 0.969 17 R CA -2.494 53.469 56.100 -0.228 0.000 0.887 17 R CB 2.219 32.387 30.300 -0.220 0.000 1.180 17 R HN 0.137 8.177 8.270 -0.196 0.113 0.450 18 c N 4.324 122.762 118.600 -0.271 0.000 2.265 18 c HA 1.037 5.611 4.570 -0.342 -0.210 0.332 18 c C -0.523 173.333 174.090 -0.390 0.000 1.248 18 c CA -2.285 53.865 56.329 -0.298 0.000 1.727 18 c CB 0.007 42.401 42.510 -0.193 0.000 2.348 18 c HN 0.576 8.677 8.230 -0.214 0.000 0.519 19 I N 1.443 121.689 120.570 -0.539 0.000 3.343 19 I HA 0.508 4.258 4.170 -0.700 0.000 0.315 19 I C -2.541 173.234 176.117 -0.570 0.000 1.153 19 I CA -2.125 58.695 61.300 -0.800 0.000 0.952 19 I CB 2.883 40.002 38.000 -1.469 0.000 1.287 19 I HN 1.000 8.896 8.210 -0.522 0.000 0.472 20 Q N -1.735 117.648 119.800 -0.694 0.000 2.235 20 Q HA 0.323 4.719 4.340 -0.154 -0.149 0.256 20 Q C 0.605 176.576 176.000 -0.050 0.000 0.951 20 Q CA -1.456 54.189 55.803 -0.263 0.000 0.890 20 Q CB 2.462 31.111 28.738 -0.148 0.000 1.279 20 Q HN 0.108 7.672 8.270 -1.176 0.000 0.444 21 E N 4.513 124.750 120.200 0.061 0.000 2.333 21 E HA -0.473 3.949 4.350 0.119 0.000 0.200 21 E C 1.685 178.378 176.600 0.155 0.000 1.010 21 E CA 3.489 59.953 56.400 0.106 0.000 0.841 21 E CB -0.206 29.532 29.700 0.063 0.000 0.757 21 E HN 0.527 9.281 8.360 0.024 -0.380 0.508 22 R N -0.313 120.331 120.500 0.240 0.000 2.119 22 R HA -0.332 4.108 4.340 0.167 0.000 0.246 22 R C 0.496 176.986 176.300 0.316 0.000 1.146 22 R CA 2.881 59.151 56.100 0.284 0.000 0.962 22 R CB -0.707 29.808 30.300 0.359 0.000 0.863 22 R HN 0.231 8.580 8.270 0.233 0.061 0.442 23 W N -6.121 115.210 121.300 0.051 0.000 2.595 23 W HA -0.053 4.746 4.660 0.044 -0.113 0.257 23 W C 0.704 177.148 176.519 -0.125 0.000 1.267 23 W CA -0.473 56.903 57.345 0.052 0.000 1.300 23 W CB -0.107 29.503 29.460 0.250 0.000 1.120 23 W HN -0.383 8.073 8.180 0.691 0.138 0.618 24 K N 0.238 120.635 120.400 -0.005 0.000 2.310 24 K HA -0.012 4.175 4.320 -0.398 -0.106 0.290 24 K C -0.834 175.721 176.600 -0.075 0.000 1.077 24 K CA 0.750 56.915 56.287 -0.204 0.000 0.922 24 K CB -0.727 31.651 32.500 -0.203 0.000 1.057 24 K HN -0.325 7.799 8.250 0.087 0.178 0.479 25 c N 0.246 118.803 118.600 -0.073 0.000 4.475 25 c HA -0.171 4.619 4.570 0.006 -0.217 0.280 25 c C 1.025 175.118 174.090 0.005 0.000 1.338 25 c CA 0.086 56.407 56.329 -0.013 0.000 1.893 25 c CB -3.255 39.252 42.510 -0.006 0.000 1.299 25 c HN 0.399 8.665 8.230 -0.121 -0.109 0.767 26 D N 1.777 122.178 120.400 0.002 0.000 2.194 26 D HA -0.137 4.502 4.640 -0.003 0.000 0.204 26 D C 1.299 177.592 176.300 -0.011 0.000 0.964 26 D CA 1.497 55.493 54.000 -0.008 0.000 0.846 26 D CB 0.588 41.371 40.800 -0.029 0.000 0.962 26 D HN 0.274 8.915 8.370 -0.007 -0.275 0.490 27 G N 0.667 109.470 108.800 0.004 0.000 2.175 27 G HA2 -0.444 3.708 3.960 0.075 0.000 0.244 27 G HA3 -0.444 3.531 3.960 0.025 0.000 0.244 27 G C -1.130 173.754 174.900 -0.027 0.000 0.982 27 G CA -0.256 44.856 45.100 0.021 0.000 0.641 27 G HN -0.023 8.833 8.290 0.004 -0.563 0.527 28 D N 0.766 121.134 120.400 -0.054 0.000 2.229 28 D HA 0.110 4.709 4.640 -0.068 0.000 0.249 28 D C 0.819 177.096 176.300 -0.038 0.000 1.027 28 D CA -1.679 52.278 54.000 -0.071 0.000 0.923 28 D CB 2.374 43.103 40.800 -0.118 0.000 1.174 28 D HN -0.336 8.310 8.370 -0.058 -0.311 0.443 29 N N 2.997 121.676 118.700 -0.035 0.000 2.091 29 N HA -0.411 4.489 4.740 0.003 -0.159 0.193 29 N C 0.989 176.553 175.510 0.090 0.000 1.021 29 N CA 2.702 55.757 53.050 0.009 0.000 0.862 29 N CB 0.193 38.677 38.487 -0.005 0.000 1.018 29 N HN 0.421 8.769 8.380 -0.053 0.000 0.429 30 D N -2.625 117.803 120.400 0.046 0.000 4.331 30 D HA -0.427 4.147 4.640 -0.186 -0.045 0.234 30 D C 0.824 177.341 176.300 0.362 0.000 1.221 30 D CA 2.897 56.919 54.000 0.036 0.000 2.279 30 D CB -1.756 39.055 40.800 0.019 0.000 1.210 30 D HN 0.328 9.031 8.370 -0.033 -0.353 0.417 31 c N -0.688 118.201 118.600 0.481 0.000 2.401 31 c HA -0.225 4.507 4.570 0.271 0.000 0.286 31 c C 1.694 175.881 174.090 0.161 0.000 1.332 31 c CA 2.007 58.520 56.329 0.307 0.000 1.795 31 c CB -0.668 42.060 42.510 0.362 0.000 1.922 31 c HN 0.083 8.480 8.230 0.436 0.094 0.520 32 L N -3.550 117.749 121.223 0.126 0.000 4.423 32 L HA -0.392 3.976 4.340 0.046 0.000 0.380 32 L C -0.379 176.520 176.870 0.049 0.000 0.737 32 L CA 2.706 57.585 54.840 0.065 0.000 2.597 32 L CB -2.029 40.063 42.059 0.055 0.000 0.969 32 L HN -0.559 7.645 8.230 0.138 0.109 0.664 33 D N 0.427 120.863 120.400 0.061 0.000 2.348 33 D HA -0.164 4.494 4.640 0.029 0.000 0.211 33 D C 0.295 176.628 176.300 0.055 0.000 0.998 33 D CA 0.066 54.094 54.000 0.047 0.000 0.873 33 D CB 0.748 41.573 40.800 0.042 0.000 0.925 33 D HN -0.200 8.077 8.370 0.081 0.141 0.524 34 N N -1.397 117.353 118.700 0.083 0.000 2.681 34 N HA -0.387 4.569 4.740 0.098 -0.157 0.259 34 N C -1.116 174.438 175.510 0.073 0.000 1.066 34 N CA 0.463 53.548 53.050 0.059 0.000 0.717 34 N CB -0.732 37.739 38.487 -0.027 0.000 0.885 34 N HN -0.623 7.767 8.380 0.111 0.056 0.547 35 S N 0.101 115.926 115.700 0.208 0.000 2.355 35 S HA -0.162 4.381 4.470 0.122 0.000 0.216 35 S C 1.313 175.976 174.600 0.105 0.000 1.037 35 S CA 3.038 61.370 58.200 0.220 0.000 0.955 35 S CB 0.872 64.306 63.200 0.390 0.000 0.877 35 S HN 0.281 8.800 8.310 0.349 0.000 0.488 36 D N 0.840 121.228 120.400 -0.021 0.000 2.104 36 D HA -0.331 4.064 4.640 -0.408 0.000 0.194 36 D C 1.048 177.257 176.300 -0.151 0.000 0.994 36 D CA 3.370 57.144 54.000 -0.377 0.000 0.830 36 D CB -1.047 39.223 40.800 -0.884 0.000 0.959 36 D HN 0.580 9.093 8.370 0.238 0.000 0.452 37 E N -2.345 117.791 120.200 -0.106 0.000 2.416 37 E HA -0.003 4.414 4.350 -0.050 -0.097 0.189 37 E C -1.162 175.251 176.600 -0.313 0.000 1.091 37 E CA -1.035 55.270 56.400 -0.158 0.000 0.889 37 E CB -1.802 27.802 29.700 -0.160 0.000 1.015 37 E HN 0.155 8.476 8.360 -0.065 0.000 0.479 38 A N 1.137 123.875 122.820 -0.136 0.000 2.304 38 A HA 0.453 4.689 4.320 -0.141 0.000 0.323 38 A C -1.845 175.749 177.584 0.016 0.000 1.195 38 A CA -3.403 48.586 52.037 -0.079 0.000 0.826 38 A CB 1.068 20.043 19.000 -0.041 0.000 1.184 38 A HN -0.158 7.769 8.150 -0.067 0.182 0.496 39 P HA -0.059 4.436 4.420 0.078 -0.028 0.269 39 P C -1.060 176.268 177.300 0.045 0.000 1.376 39 P CA 0.489 63.639 63.100 0.082 0.000 0.775 39 P CB -1.207 30.560 31.700 0.112 0.000 1.345 40 A N -1.162 121.678 122.820 0.034 0.000 2.067 40 A HA -0.157 4.180 4.320 0.028 0.000 0.219 40 A C -0.045 177.552 177.584 0.022 0.000 1.158 40 A CA 1.927 53.981 52.037 0.029 0.000 0.661 40 A CB 0.165 19.185 19.000 0.033 0.000 0.801 40 A HN 0.223 8.224 8.150 0.031 0.167 0.452 41 L N -4.745 116.482 121.223 0.007 0.000 3.031 41 L HA 0.186 4.520 4.340 -0.011 0.000 0.167 41 L C 0.120 176.974 176.870 -0.027 0.000 1.203 41 L CA 1.555 56.380 54.840 -0.024 0.000 0.857 41 L CB 2.414 44.426 42.059 -0.078 0.000 1.368 41 L HN -0.064 8.039 8.230 0.009 0.132 0.534 42 c N -3.078 115.506 118.600 -0.026 0.000 3.115 42 c HA 0.038 4.616 4.570 0.013 0.000 0.281 42 c C -0.778 173.372 174.090 0.101 0.000 2.312 42 c CA 0.848 57.183 56.329 0.010 0.000 1.650 42 c CB 1.529 44.022 42.510 -0.028 0.000 1.514 42 c HN 0.348 8.444 8.230 -0.048 0.106 0.707 43 H N 3.041 122.090 119.070 -0.036 0.000 3.195 43 H HA -0.401 4.297 4.556 -0.026 -0.157 0.330 43 H C -1.488 173.847 175.328 0.012 0.000 1.015 43 H CA 0.845 56.887 56.048 -0.010 0.000 1.043 43 H CB -2.075 27.696 29.762 0.015 0.000 1.581 43 H HN 0.057 8.355 8.280 0.059 0.018 0.365 44 Q N 3.819 123.718 119.800 0.164 0.000 2.352 44 Q HA -0.056 4.303 4.340 0.031 0.000 0.260 44 Q C -1.636 174.452 176.000 0.147 0.000 0.976 44 Q CA 0.473 56.331 55.803 0.092 0.000 0.881 44 Q CB 1.253 30.025 28.738 0.056 0.000 1.235 44 Q HN -0.004 8.726 8.270 0.164 -0.361 0.419 45 H N 0.000 119.020 119.070 -0.083 0.000 2.539 45 H HA 0.000 4.579 4.556 0.038 0.000 0.296 45 H CA 0.000 55.995 56.048 -0.089 0.000 1.023 45 H CB 0.000 29.567 29.762 -0.324 0.000 1.292 45 H HN 0.000 8.312 8.280 0.053 0.000 0.496