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 2d9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQLS SEIERLMSQG YSYQDIQKAL VIAHNNIEMA KNILREFSGP DATA SEQUENCE SSG 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 2.341 118.045 115.700 0.007 0.000 2.573 2 S HA 0.008 4.482 4.470 0.006 0.000 0.297 2 S C 1.563 176.167 174.600 0.008 0.000 1.280 2 S CA 0.047 58.251 58.200 0.007 0.000 1.061 2 S CB 1.108 64.312 63.200 0.006 0.000 0.812 2 S HN -0.041 8.273 8.310 0.006 0.000 0.500 3 S N 6.222 121.927 115.700 0.008 0.000 2.345 3 S HA -0.144 4.332 4.470 0.010 0.000 0.219 3 S C 0.864 175.469 174.600 0.009 0.000 1.031 3 S CA 0.699 58.905 58.200 0.009 0.000 0.984 3 S CB 0.384 63.590 63.200 0.010 0.000 0.874 3 S HN 0.499 8.813 8.310 0.008 0.000 0.451 4 G N 0.405 109.209 108.800 0.008 0.000 3.180 4 G HA2 -0.181 3.783 3.960 0.006 0.000 0.197 4 G HA3 -0.181 3.783 3.960 0.007 0.000 0.197 4 G C -0.750 174.154 174.900 0.007 0.000 1.149 4 G CA -0.383 44.721 45.100 0.007 0.000 0.847 4 G HN 0.175 8.470 8.290 0.007 0.000 0.469 5 S N 0.734 116.439 115.700 0.007 0.000 2.667 5 S HA 0.530 5.004 4.470 0.006 0.000 0.292 5 S C -1.402 173.203 174.600 0.008 0.000 1.126 5 S CA -0.403 57.801 58.200 0.007 0.000 0.881 5 S CB 2.237 65.442 63.200 0.007 0.000 1.132 5 S HN -0.133 8.182 8.310 0.008 0.000 0.492 6 S N -1.731 113.974 115.700 0.008 0.000 2.651 6 S HA 0.338 4.814 4.470 0.009 0.000 0.279 6 S C 0.117 174.722 174.600 0.008 0.000 1.148 6 S CA -0.480 57.724 58.200 0.008 0.000 0.837 6 S CB 2.278 65.483 63.200 0.007 0.000 1.138 6 S HN -0.003 8.311 8.310 0.007 0.000 0.478 7 G N 0.378 109.183 108.800 0.009 0.000 3.259 7 G HA2 -0.201 3.764 3.960 0.008 0.000 0.217 7 G HA3 -0.201 3.764 3.960 0.009 0.000 0.217 7 G C -1.147 173.759 174.900 0.010 0.000 0.993 7 G CA 0.324 45.430 45.100 0.009 0.000 0.836 7 G HN 0.261 8.556 8.290 0.009 0.000 0.514 8 Q N -1.273 118.534 119.800 0.012 0.000 2.565 8 Q HA 0.199 4.547 4.340 0.014 0.000 0.294 8 Q C -1.553 174.456 176.000 0.015 0.000 1.005 8 Q CA -0.582 55.229 55.803 0.014 0.000 0.771 8 Q CB 2.890 31.638 28.738 0.017 0.000 1.486 8 Q HN -0.559 7.718 8.270 0.012 0.000 0.422 9 L N -0.608 120.624 121.223 0.017 0.000 2.902 9 L HA 0.282 4.630 4.340 0.014 0.000 0.254 9 L C 0.940 177.823 176.870 0.022 0.000 1.115 9 L CA 1.040 55.889 54.840 0.015 0.000 0.947 9 L CB 1.021 43.086 42.059 0.010 0.000 1.369 9 L HN 0.435 8.676 8.230 0.019 0.000 0.538 10 S N 1.509 117.226 115.700 0.029 0.000 2.400 10 S HA -0.257 4.242 4.470 0.049 0.000 0.232 10 S C 1.837 176.462 174.600 0.042 0.000 1.025 10 S CA 3.286 61.512 58.200 0.043 0.000 0.993 10 S CB -0.604 62.624 63.200 0.047 0.000 0.808 10 S HN 0.219 8.546 8.310 0.027 0.000 0.478 11 S N 0.679 116.399 115.700 0.033 0.000 2.440 11 S HA -0.189 4.300 4.470 0.031 0.000 0.238 11 S C 1.375 175.995 174.600 0.033 0.000 1.010 11 S CA 2.755 60.973 58.200 0.030 0.000 0.972 11 S CB -0.549 62.665 63.200 0.023 0.000 0.774 11 S HN 0.300 8.609 8.310 0.028 0.018 0.501 12 E N -0.430 119.790 120.200 0.033 0.000 2.340 12 E HA 0.131 4.505 4.350 0.039 0.000 0.198 12 E C 1.349 177.977 176.600 0.047 0.000 0.961 12 E CA 0.649 57.071 56.400 0.036 0.000 0.905 12 E CB 0.512 30.228 29.700 0.026 0.000 0.884 12 E HN -0.335 7.866 8.360 0.030 0.177 0.491 13 I N 1.524 122.122 120.570 0.045 0.000 2.226 13 I HA -0.537 3.658 4.170 0.043 0.000 0.245 13 I C 1.857 178.025 176.117 0.085 0.000 1.100 13 I CA 4.580 65.914 61.300 0.056 0.000 1.374 13 I CB -0.283 37.751 38.000 0.055 0.000 1.057 13 I HN -0.676 7.458 8.210 0.040 0.100 0.413 14 E N -1.753 118.493 120.200 0.077 0.000 2.110 14 E HA -0.306 4.093 4.350 0.083 0.000 0.193 14 E C 2.760 179.399 176.600 0.064 0.000 0.988 14 E CA 3.312 59.755 56.400 0.071 0.000 0.804 14 E CB -0.700 29.033 29.700 0.054 0.000 0.745 14 E HN -0.278 8.122 8.360 0.067 0.000 0.458 15 R N -1.538 119.000 120.500 0.062 0.000 2.115 15 R HA -0.162 4.205 4.340 0.045 0.000 0.226 15 R C 2.659 179.009 176.300 0.084 0.000 1.100 15 R CA 2.522 58.658 56.100 0.059 0.000 0.980 15 R CB -0.134 30.198 30.300 0.053 0.000 0.875 15 R HN -0.294 7.882 8.270 0.060 0.130 0.445 16 L N -0.501 120.798 121.223 0.126 0.000 2.141 16 L HA -0.349 4.165 4.340 0.289 0.000 0.209 16 L C 1.868 178.848 176.870 0.183 0.000 1.094 16 L CA 2.731 57.714 54.840 0.237 0.000 0.763 16 L CB -0.302 41.907 42.059 0.250 0.000 0.908 16 L HN -0.129 8.079 8.230 0.107 0.086 0.437 17 M N -1.222 118.451 119.600 0.120 0.000 2.117 17 M HA -0.331 4.412 4.480 0.110 -0.197 0.262 17 M C 3.304 179.615 176.300 0.019 0.000 1.065 17 M CA 3.681 59.033 55.300 0.087 0.000 1.114 17 M CB -0.160 32.494 32.600 0.090 0.000 1.361 17 M HN -0.326 8.020 8.290 0.114 0.013 0.408 18 S N -0.235 115.470 115.700 0.009 0.000 2.370 18 S HA -0.279 4.180 4.470 -0.019 0.000 0.226 18 S C 1.808 176.356 174.600 -0.087 0.000 1.033 18 S CA 2.799 60.985 58.200 -0.024 0.000 1.011 18 S CB -0.124 63.073 63.200 -0.006 0.000 0.852 18 S HN -0.427 7.819 8.310 0.034 0.085 0.457 19 Q N -2.846 116.866 119.800 -0.147 0.000 2.364 19 Q HA -0.068 4.130 4.340 -0.236 0.000 0.209 19 Q C 1.134 176.845 176.000 -0.481 0.000 0.977 19 Q CA 0.573 56.170 55.803 -0.343 0.000 0.885 19 Q CB 0.529 28.955 28.738 -0.519 0.000 0.941 19 Q HN -0.639 7.502 8.270 -0.076 0.083 0.464 20 G N -3.938 104.662 108.800 -0.332 0.000 2.184 20 G HA2 -0.273 3.624 3.960 -0.104 0.000 0.206 20 G HA3 -0.273 3.552 3.960 -0.225 0.000 0.206 20 G C -0.375 174.446 174.900 -0.131 0.000 0.995 20 G CA -0.216 44.755 45.100 -0.216 0.000 0.651 20 G HN -0.381 7.618 8.290 -0.206 0.167 0.511 21 Y N 0.730 121.046 120.300 0.027 0.000 2.377 21 Y HA -0.057 4.508 4.550 0.026 0.000 0.330 21 Y C -0.098 175.823 175.900 0.035 0.000 1.108 21 Y CA -0.332 57.783 58.100 0.025 0.000 1.308 21 Y CB -0.643 37.827 38.460 0.017 0.000 1.216 21 Y HN -0.749 7.356 8.280 -0.293 0.000 0.518 22 S N 2.494 118.307 115.700 0.189 0.000 2.589 22 S HA -0.134 4.421 4.470 0.143 0.000 0.265 22 S C 1.021 175.711 174.600 0.149 0.000 1.342 22 S CA -1.226 57.062 58.200 0.148 0.000 1.005 22 S CB 1.264 64.535 63.200 0.118 0.000 0.909 22 S HN -0.066 8.609 8.310 0.190 -0.251 0.555 23 Y N 4.129 124.460 120.300 0.053 0.000 2.165 23 Y HA -0.396 4.182 4.550 0.046 0.000 0.286 23 Y C 1.299 177.217 175.900 0.031 0.000 1.155 23 Y CA 4.307 62.431 58.100 0.040 0.000 1.164 23 Y CB 0.217 38.694 38.460 0.028 0.000 0.978 23 Y HN 0.765 9.211 8.280 0.277 0.000 0.513 24 Q N -2.296 117.532 119.800 0.047 0.000 2.050 24 Q HA -0.381 3.903 4.340 -0.093 0.000 0.202 24 Q C 1.530 177.478 176.000 -0.087 0.000 0.980 24 Q CA 3.756 59.540 55.803 -0.031 0.000 0.840 24 Q CB -0.807 27.962 28.738 0.052 0.000 0.898 24 Q HN 0.040 8.421 8.270 0.188 0.002 0.424 25 D N -0.295 120.084 120.400 -0.034 0.000 2.104 25 D HA -0.258 4.349 4.640 -0.055 0.000 0.194 25 D C 2.470 178.705 176.300 -0.109 0.000 0.994 25 D CA 3.311 57.283 54.000 -0.047 0.000 0.830 25 D CB -0.636 40.174 40.800 0.017 0.000 0.959 25 D HN 0.021 8.403 8.370 0.019 0.000 0.452 26 I N 0.368 120.869 120.570 -0.115 0.000 2.127 26 I HA -0.646 3.438 4.170 -0.143 0.000 0.241 26 I C 1.860 177.863 176.117 -0.190 0.000 1.075 26 I CA 4.408 65.620 61.300 -0.146 0.000 1.334 26 I CB -0.187 37.747 38.000 -0.111 0.000 1.040 26 I HN 0.053 8.221 8.210 -0.070 0.000 0.405 27 Q N -1.094 118.540 119.800 -0.277 0.000 1.993 27 Q HA -0.358 3.853 4.340 -0.215 0.000 0.202 27 Q C 2.598 178.510 176.000 -0.147 0.000 0.984 27 Q CA 2.937 58.593 55.803 -0.245 0.000 0.837 27 Q CB -0.667 27.874 28.738 -0.329 0.000 0.902 27 Q HN -0.350 7.700 8.270 -0.368 0.000 0.423 28 K N -0.371 119.952 120.400 -0.128 0.000 2.089 28 K HA -0.397 3.876 4.320 -0.078 0.000 0.210 28 K C 2.390 178.929 176.600 -0.102 0.000 1.048 28 K CA 3.240 59.469 56.287 -0.096 0.000 0.926 28 K CB -0.336 32.112 32.500 -0.087 0.000 0.714 28 K HN 0.334 8.499 8.250 -0.141 0.000 0.448 29 A N -1.002 121.745 122.820 -0.122 0.000 1.873 29 A HA -0.179 4.061 4.320 -0.133 0.000 0.215 29 A C 2.079 179.605 177.584 -0.096 0.000 1.186 29 A CA 2.908 54.870 52.037 -0.126 0.000 0.616 29 A CB -0.724 18.184 19.000 -0.152 0.000 0.823 29 A HN -0.310 7.747 8.150 -0.132 0.014 0.442 30 L N -1.039 120.131 121.223 -0.088 0.000 2.012 30 L HA -0.432 3.878 4.340 -0.049 0.000 0.210 30 L C 2.627 179.484 176.870 -0.020 0.000 1.073 30 L CA 3.151 57.958 54.840 -0.056 0.000 0.748 30 L CB -0.146 41.876 42.059 -0.062 0.000 0.891 30 L HN -0.398 7.701 8.230 -0.107 0.067 0.431 31 V N -0.799 119.100 119.914 -0.025 0.000 2.287 31 V HA -0.546 3.587 4.120 0.020 0.000 0.248 31 V C 2.440 178.580 176.094 0.076 0.000 1.053 31 V CA 4.237 66.544 62.300 0.011 0.000 1.027 31 V CB 0.007 31.820 31.823 -0.017 0.000 0.646 31 V HN 0.066 8.223 8.190 -0.055 0.000 0.447 32 I N -2.529 118.049 120.570 0.014 0.000 2.439 32 I HA -0.291 3.917 4.170 0.063 0.000 0.251 32 I C 1.509 177.560 176.117 -0.109 0.000 1.139 32 I CA 2.545 63.838 61.300 -0.012 0.000 1.438 32 I CB 0.236 38.188 38.000 -0.080 0.000 1.085 32 I HN -0.679 7.511 8.210 -0.033 0.000 0.427 33 A N -3.209 119.557 122.820 -0.089 0.000 2.235 33 A HA -0.085 4.104 4.320 -0.220 0.000 0.208 33 A C -0.772 176.779 177.584 -0.056 0.000 1.172 33 A CA -0.324 51.634 52.037 -0.132 0.000 0.786 33 A CB 0.009 18.959 19.000 -0.084 0.000 0.804 33 A HN -0.036 8.001 8.150 -0.057 0.079 0.479 34 H N -4.000 115.047 119.070 -0.039 0.000 2.756 34 H HA -0.338 4.200 4.556 -0.032 0.000 0.315 34 H C -1.194 174.117 175.328 -0.028 0.000 1.210 34 H CA 0.350 56.379 56.048 -0.031 0.000 1.150 34 H CB -3.331 26.416 29.762 -0.025 0.000 1.463 34 H HN -0.515 7.699 8.280 0.228 0.203 0.427 35 N N -6.920 111.828 118.700 0.079 0.000 2.753 35 N HA -0.421 4.380 4.740 0.009 -0.056 0.251 35 N C -1.415 174.104 175.510 0.014 0.000 1.097 35 N CA 1.971 55.037 53.050 0.027 0.000 0.786 35 N CB -0.697 37.802 38.487 0.019 0.000 1.137 35 N HN 0.651 8.987 8.380 0.081 0.092 0.566 36 N N 0.042 118.749 118.700 0.012 0.000 2.402 36 N HA -0.008 4.733 4.740 0.003 0.000 0.252 36 N C 0.383 175.883 175.510 -0.017 0.000 1.118 36 N CA -0.673 52.375 53.050 -0.003 0.000 0.945 36 N CB 0.353 38.833 38.487 -0.011 0.000 1.147 36 N HN -0.779 7.434 8.380 0.019 0.178 0.495 37 I N 6.762 127.324 120.570 -0.013 0.000 2.286 37 I HA -0.433 3.720 4.170 -0.029 0.000 0.248 37 I C 0.921 177.026 176.117 -0.021 0.000 1.115 37 I CA 2.215 63.504 61.300 -0.018 0.000 1.392 37 I CB 0.401 38.397 38.000 -0.008 0.000 1.065 37 I HN 0.403 8.610 8.210 -0.006 0.000 0.418 38 E N -0.490 119.702 120.200 -0.014 0.000 2.031 38 E HA -0.442 3.903 4.350 -0.007 0.000 0.193 38 E C 2.338 178.925 176.600 -0.022 0.000 0.994 38 E CA 3.330 59.723 56.400 -0.012 0.000 0.800 38 E CB -0.392 29.304 29.700 -0.006 0.000 0.752 38 E HN -0.425 8.008 8.360 -0.010 -0.080 0.447 39 M N -0.185 119.398 119.600 -0.029 0.000 2.117 39 M HA -0.396 4.066 4.480 -0.031 0.000 0.262 39 M C 1.751 178.018 176.300 -0.054 0.000 1.065 39 M CA 3.474 58.750 55.300 -0.040 0.000 1.114 39 M CB 0.163 32.732 32.600 -0.050 0.000 1.361 39 M HN 0.079 8.759 8.290 -0.025 -0.406 0.408 40 A N -1.527 121.255 122.820 -0.063 0.000 1.902 40 A HA -0.332 3.928 4.320 -0.099 0.000 0.217 40 A C 1.747 179.265 177.584 -0.109 0.000 1.181 40 A CA 3.183 55.167 52.037 -0.088 0.000 0.623 40 A CB -0.828 18.122 19.000 -0.083 0.000 0.818 40 A HN 0.136 8.255 8.150 -0.052 0.000 0.443 41 K N -1.655 118.695 120.400 -0.082 0.000 2.057 41 K HA -0.412 3.820 4.320 -0.147 0.000 0.207 41 K C 2.554 179.108 176.600 -0.077 0.000 1.049 41 K CA 3.573 59.808 56.287 -0.087 0.000 0.931 41 K CB -0.305 32.180 32.500 -0.024 0.000 0.714 41 K HN 0.129 8.160 8.250 -0.056 0.185 0.440 42 N N -0.798 117.880 118.700 -0.038 0.000 2.104 42 N HA -0.275 4.468 4.740 0.006 0.000 0.190 42 N C 2.076 177.596 175.510 0.016 0.000 1.024 42 N CA 2.859 55.906 53.050 -0.005 0.000 0.853 42 N CB -0.420 38.069 38.487 0.004 0.000 1.008 42 N HN -0.276 8.008 8.380 -0.035 0.075 0.424 43 I N 0.057 120.622 120.570 -0.007 0.000 2.091 43 I HA -0.565 3.713 4.170 0.180 0.000 0.239 43 I C 1.553 177.696 176.117 0.044 0.000 1.061 43 I CA 4.039 65.361 61.300 0.036 0.000 1.317 43 I CB -0.187 37.755 38.000 -0.097 0.000 1.031 43 I HN -0.446 7.660 8.210 -0.045 0.077 0.401 44 L N -2.148 118.975 121.223 -0.167 0.000 2.042 44 L HA -0.510 3.669 4.340 -0.269 0.000 0.210 44 L C 2.043 178.830 176.870 -0.137 0.000 1.076 44 L CA 3.119 57.729 54.840 -0.384 0.000 0.749 44 L CB -0.557 40.847 42.059 -1.092 0.000 0.893 44 L HN -0.598 7.507 8.230 -0.209 0.000 0.432 45 R N -3.492 116.985 120.500 -0.039 0.000 2.237 45 R HA -0.292 4.156 4.340 0.179 0.000 0.219 45 R C 2.102 178.437 176.300 0.059 0.000 1.080 45 R CA 2.601 58.750 56.100 0.080 0.000 0.995 45 R CB 0.083 30.420 30.300 0.060 0.000 0.875 45 R HN -0.196 7.953 8.270 -0.092 0.067 0.462 46 E N -4.243 115.988 120.200 0.052 0.000 2.514 46 E HA 0.105 4.397 4.350 -0.097 0.000 0.215 46 E C -0.017 176.432 176.600 -0.252 0.000 0.946 46 E CA 0.561 56.913 56.400 -0.080 0.000 1.038 46 E CB 1.691 31.337 29.700 -0.090 0.000 1.069 46 E HN -0.538 7.734 8.360 0.109 0.153 0.503 47 F N -2.177 117.767 119.950 -0.010 0.000 2.531 47 F HA 0.092 4.619 4.527 0.001 0.000 0.273 47 F C 0.709 176.521 175.800 0.021 0.000 0.960 47 F CA 1.653 59.650 58.000 -0.005 0.000 1.207 47 F CB 1.707 40.691 39.000 -0.027 0.000 1.012 47 F HN -0.326 8.122 8.300 0.247 0.000 0.738 48 S N -0.577 115.259 115.700 0.227 0.000 2.562 48 S HA 0.003 4.589 4.470 0.193 0.000 0.221 48 S C 1.109 175.878 174.600 0.281 0.000 0.975 48 S CA 0.773 59.107 58.200 0.222 0.000 0.918 48 S CB 0.980 64.278 63.200 0.164 0.000 0.772 48 S HN -0.367 7.964 8.310 0.197 0.097 0.531 49 G N 1.369 110.305 108.800 0.228 0.000 2.537 49 G HA2 0.306 4.383 3.960 0.195 0.000 0.297 49 G HA3 0.306 4.366 3.960 0.167 0.000 0.297 49 G C -2.667 172.279 174.900 0.077 0.000 1.310 49 G CA -1.633 43.572 45.100 0.175 0.000 1.027 49 G HN -0.743 7.595 8.290 0.180 0.059 0.505 50 P HA 0.079 4.509 4.420 0.016 0.000 0.274 50 P C -1.120 176.174 177.300 -0.011 0.000 1.291 50 P CA -0.061 63.047 63.100 0.014 0.000 0.815 50 P CB 0.078 31.782 31.700 0.008 0.000 0.897 51 S N 3.338 119.022 115.700 -0.027 0.000 2.368 51 S HA -0.270 4.145 4.470 -0.091 0.000 0.225 51 S C -0.143 174.429 174.600 -0.047 0.000 1.030 51 S CA 1.769 59.931 58.200 -0.063 0.000 0.999 51 S CB 0.423 63.578 63.200 -0.076 0.000 0.844 51 S HN 0.359 8.661 8.310 -0.014 0.000 0.459 52 S N -0.961 114.722 115.700 -0.029 0.000 2.568 52 S HA 0.088 4.542 4.470 -0.026 0.000 0.293 52 S C -1.521 173.070 174.600 -0.014 0.000 1.089 52 S CA 0.028 58.214 58.200 -0.022 0.000 0.945 52 S CB 1.925 65.113 63.200 -0.020 0.000 1.077 52 S HN -0.334 7.963 8.310 -0.021 0.000 0.485 53 G N 0.000 108.793 108.800 -0.012 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 53 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 53 G HN 0.000 8.282 8.290 -0.014 0.000 0.000