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 1qld_1_A DATA FIRST_RESID 20 DATA SEQUENCE MGNQQcNWYG TLYPLcVTTT NGWGWEDQRS cIARSTcAAQ PAPFGIVGSG 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 20 M HA 0.000 4.470 4.480 -0.017 0.000 0.227 20 M C 0.000 176.290 176.300 -0.016 0.000 1.140 20 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 20 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 21 G N 0.784 109.573 108.800 -0.019 0.000 4.809 21 G HA2 0.002 3.951 3.960 -0.017 0.000 0.225 21 G HA3 0.002 3.952 3.960 -0.017 0.000 0.225 21 G C -1.792 173.094 174.900 -0.023 0.000 1.929 21 G CA -0.034 45.055 45.100 -0.018 0.000 0.616 21 G HN 0.046 8.324 8.290 -0.022 0.000 0.286 22 N N 0.032 118.717 118.700 -0.026 0.000 2.489 22 N HA 0.180 4.899 4.740 -0.035 0.000 0.284 22 N C -0.918 174.574 175.510 -0.029 0.000 1.158 22 N CA -0.506 52.524 53.050 -0.032 0.000 0.965 22 N CB 1.448 39.912 38.487 -0.038 0.000 1.195 22 N HN -0.234 8.132 8.380 -0.024 0.000 0.506 23 Q N -0.449 119.330 119.800 -0.035 0.000 2.351 23 Q HA 0.252 4.580 4.340 -0.020 0.000 0.273 23 Q C -1.573 174.407 176.000 -0.033 0.000 1.077 23 Q CA -0.743 55.043 55.803 -0.028 0.000 0.843 23 Q CB 3.065 31.787 28.738 -0.027 0.000 1.367 23 Q HN 0.148 8.393 8.270 -0.043 0.000 0.449 24 Q N -0.427 119.363 119.800 -0.018 0.000 2.495 24 Q HA 0.517 4.837 4.340 -0.034 0.000 0.283 24 Q C -1.163 174.845 176.000 0.014 0.000 1.097 24 Q CA -1.583 54.213 55.803 -0.013 0.000 0.836 24 Q CB 4.988 33.724 28.738 -0.003 0.000 1.426 24 Q HN -0.034 8.288 8.270 -0.007 -0.056 0.459 25 c N 1.343 119.965 118.600 0.038 0.000 2.439 25 c HA 0.485 5.376 4.570 0.122 -0.248 0.298 25 c C -0.595 173.647 174.090 0.253 0.000 1.094 25 c CA -1.473 54.926 56.329 0.116 0.000 1.609 25 c CB -1.657 40.838 42.510 -0.025 0.000 1.723 25 c HN 0.657 8.903 8.230 0.027 0.000 0.423 26 N N 2.919 121.745 118.700 0.210 0.000 2.383 26 N HA -0.207 4.782 4.740 0.200 -0.128 0.295 26 N C -0.717 174.995 175.510 0.337 0.000 1.281 26 N CA 0.278 53.462 53.050 0.223 0.000 1.048 26 N CB -0.092 38.481 38.487 0.143 0.000 1.455 26 N HN 0.726 9.094 8.380 0.156 0.106 0.488 27 W N 6.901 128.259 121.300 0.097 0.000 2.585 27 W HA -0.084 4.400 4.660 -0.294 0.000 0.337 27 W C -0.634 175.950 176.519 0.109 0.000 1.226 27 W CA -0.183 57.178 57.345 0.026 0.000 1.463 27 W CB -0.040 29.648 29.460 0.380 0.000 1.458 27 W HN 0.682 9.100 8.180 0.533 0.082 0.458 28 Y N 1.827 122.096 120.300 -0.052 0.000 3.553 28 Y HA -0.584 4.395 4.550 0.715 0.000 0.214 28 Y C -0.036 175.996 175.900 0.220 0.000 1.123 28 Y CA 0.771 58.920 58.100 0.081 0.000 1.394 28 Y CB -3.108 35.103 38.460 -0.415 0.000 1.376 28 Y HN 0.232 7.770 8.280 -1.238 0.000 0.615 29 G N -3.422 105.574 108.800 0.327 0.000 2.909 29 G HA2 -0.282 3.813 3.960 0.225 0.000 0.198 29 G HA3 -0.282 3.791 3.960 0.190 0.000 0.198 29 G C -0.099 174.933 174.900 0.220 0.000 1.124 29 G CA -0.247 44.996 45.100 0.237 0.000 0.796 29 G HN -0.385 8.161 8.290 0.317 -0.066 0.489 30 T N 3.047 117.781 114.554 0.301 0.000 2.689 30 T HA 0.118 4.546 4.350 0.131 0.000 0.308 30 T C -1.088 173.720 174.700 0.180 0.000 1.021 30 T CA -0.569 61.669 62.100 0.230 0.000 0.973 30 T CB 0.787 69.866 68.868 0.351 0.000 1.113 30 T HN 0.246 8.660 8.240 0.385 0.057 0.522 31 L N -0.612 120.579 121.223 -0.053 0.000 2.409 31 L HA 0.214 4.757 4.340 0.086 -0.152 0.272 31 L C -1.797 174.868 176.870 -0.342 0.000 0.980 31 L CA -0.743 54.055 54.840 -0.071 0.000 0.826 31 L CB 2.672 44.692 42.059 -0.066 0.000 1.268 31 L HN -0.132 7.971 8.230 -0.212 0.000 0.407 32 Y N 1.859 122.148 120.300 -0.020 0.000 2.512 32 Y HA 0.374 4.882 4.550 -0.070 0.000 0.348 32 Y C -2.643 173.161 175.900 -0.160 0.000 0.990 32 Y CA -2.868 55.160 58.100 -0.121 0.000 1.033 32 Y CB 3.184 41.468 38.460 -0.292 0.000 1.259 32 Y HN -0.332 8.019 8.280 0.119 0.000 0.461 33 P HA 0.030 4.406 4.420 -0.072 0.000 0.280 33 P C -1.647 175.572 177.300 -0.135 0.000 1.244 33 P CA -0.390 62.661 63.100 -0.082 0.000 0.784 33 P CB 0.720 32.350 31.700 -0.117 0.000 0.913 34 L N 3.210 124.354 121.223 -0.131 0.000 2.367 34 L HA 0.304 4.704 4.340 -0.236 -0.202 0.275 34 L C -0.266 176.509 176.870 -0.159 0.000 1.129 34 L CA -0.727 54.013 54.840 -0.167 0.000 0.839 34 L CB 0.659 42.646 42.059 -0.120 0.000 1.133 34 L HN -0.358 7.812 8.230 -0.100 0.000 0.453 35 c N 8.809 127.294 118.600 -0.191 0.000 2.183 35 c HA 0.096 4.589 4.570 -0.128 0.000 0.409 35 c C 0.511 174.536 174.090 -0.109 0.000 1.022 35 c CA -0.134 56.108 56.329 -0.144 0.000 1.367 35 c CB -2.725 39.698 42.510 -0.144 0.000 1.650 35 c HN 0.691 8.614 8.230 -0.254 0.155 0.499 36 V N 7.497 127.359 119.914 -0.087 0.000 2.332 36 V HA -0.338 3.743 4.120 -0.064 0.000 0.248 36 V C 1.666 177.732 176.094 -0.047 0.000 1.055 36 V CA 3.800 66.062 62.300 -0.062 0.000 1.038 36 V CB -0.029 31.763 31.823 -0.051 0.000 0.651 36 V HN -0.130 8.007 8.190 -0.089 0.000 0.450 37 T N 0.604 115.132 114.554 -0.044 0.000 2.821 37 T HA -0.250 4.087 4.350 -0.021 0.000 0.267 37 T C 1.355 176.042 174.700 -0.021 0.000 1.046 37 T CA 4.058 66.142 62.100 -0.027 0.000 1.139 37 T CB -0.641 68.213 68.868 -0.024 0.000 0.871 37 T HN 0.194 8.398 8.240 -0.052 0.005 0.454 38 T N 1.110 115.646 114.554 -0.030 0.000 3.278 38 T HA 0.146 4.498 4.350 0.003 0.000 0.251 38 T C -0.034 174.643 174.700 -0.038 0.000 1.039 38 T CA 0.549 62.638 62.100 -0.017 0.000 0.935 38 T CB -1.040 67.824 68.868 -0.006 0.000 1.034 38 T HN -0.189 7.931 8.240 -0.046 0.093 0.575 39 T N 2.531 117.059 114.554 -0.044 0.000 3.052 39 T HA -0.329 3.950 4.350 -0.082 0.022 0.270 39 T C 0.002 174.691 174.700 -0.019 0.000 1.147 39 T CA 2.246 64.316 62.100 -0.049 0.000 1.089 39 T CB -0.345 68.501 68.868 -0.037 0.000 0.875 39 T HN -0.344 7.631 8.240 -0.039 0.242 0.541 40 N N 0.098 118.797 118.700 -0.002 0.000 2.484 40 N HA -0.079 4.674 4.740 0.022 0.000 0.245 40 N C -0.514 175.023 175.510 0.044 0.000 1.184 40 N CA 0.181 53.244 53.050 0.021 0.000 0.884 40 N CB -0.513 37.987 38.487 0.022 0.000 1.182 40 N HN -0.333 7.932 8.380 -0.005 0.111 0.493 41 G N -2.089 106.738 108.800 0.044 0.000 2.298 41 G HA2 -0.277 3.764 3.960 0.135 0.000 0.309 41 G HA3 -0.277 3.772 3.960 0.149 0.000 0.309 41 G C -2.586 172.373 174.900 0.098 0.000 1.279 41 G CA -0.615 44.554 45.100 0.115 0.000 1.042 41 G HN -0.928 7.241 8.290 0.009 0.127 0.480 42 W N 1.742 123.023 121.300 -0.031 0.000 2.202 42 W HA -0.088 4.506 4.660 -0.109 0.000 0.332 42 W C 0.045 176.549 176.519 -0.024 0.000 1.263 42 W CA 1.454 58.759 57.345 -0.066 0.000 1.223 42 W CB 0.954 30.365 29.460 -0.082 0.000 1.128 42 W HN 0.007 8.444 8.180 0.428 0.000 0.573 43 G N -0.196 108.689 108.800 0.141 0.000 2.866 43 G HA2 0.540 4.544 3.960 0.072 0.000 0.289 43 G HA3 0.540 4.613 3.960 0.188 0.000 0.289 43 G C -3.013 172.054 174.900 0.280 0.000 1.396 43 G CA -0.478 44.716 45.100 0.157 0.000 0.848 43 G HN 0.722 9.007 8.290 -0.008 0.000 0.515 44 W N 0.837 122.143 121.300 0.010 0.000 2.756 44 W HA 0.442 5.266 4.660 0.018 -0.153 0.333 44 W C -2.212 174.308 176.519 0.002 0.000 1.025 44 W CA -0.804 56.551 57.345 0.016 0.000 1.246 44 W CB 2.244 31.724 29.460 0.034 0.000 1.358 44 W HN 0.467 8.795 8.180 0.246 0.000 0.444 45 E N 6.026 125.844 120.200 -0.636 0.000 2.454 45 E HA 0.104 4.205 4.350 -0.415 0.000 0.279 45 E C -1.429 174.801 176.600 -0.617 0.000 1.029 45 E CA -0.467 55.633 56.400 -0.500 0.000 0.831 45 E CB 3.664 33.216 29.700 -0.247 0.000 1.405 45 E HN -0.272 7.635 8.360 -0.756 0.000 0.463 46 D N 0.796 120.966 120.400 -0.383 0.000 2.907 46 D HA -0.263 4.255 4.640 -0.204 0.000 0.226 46 D C -1.303 174.787 176.300 -0.350 0.000 1.141 46 D CA 1.584 55.401 54.000 -0.306 0.000 0.779 46 D CB -1.045 39.586 40.800 -0.280 0.000 1.095 46 D HN 0.485 8.688 8.370 -0.278 0.000 0.430 47 Q N -6.522 113.055 119.800 -0.371 0.000 2.452 47 Q HA -0.452 3.871 4.340 -0.028 0.000 0.248 47 Q C -1.112 174.737 176.000 -0.253 0.000 0.874 47 Q CA 1.571 57.268 55.803 -0.177 0.000 1.208 47 Q CB -0.067 28.646 28.738 -0.042 0.000 1.569 47 Q HN 0.456 8.484 8.270 -0.369 0.021 0.579 48 R N -3.581 116.182 120.500 -1.227 0.000 3.015 48 R HA 0.282 4.472 4.340 -0.249 0.000 0.258 48 R C -2.093 170.935 176.300 -5.452 0.000 1.172 48 R CA -2.073 52.882 56.100 -1.910 0.000 1.003 48 R CB 3.415 33.466 30.300 -0.415 0.000 1.326 48 R HN -0.279 6.979 8.270 -1.380 0.184 0.449 49 S N 0.453 115.589 115.700 -0.941 0.000 2.457 49 S HA 0.273 6.548 4.470 3.009 0.000 0.289 49 S C -0.742 173.962 174.600 0.173 0.000 1.163 49 S CA -0.473 58.382 58.200 1.093 0.000 1.078 49 S CB 0.879 64.807 63.200 1.212 0.000 0.987 49 S HN 0.017 8.746 8.310 0.698 0.000 0.482 50 c N 0.688 119.291 118.600 0.006 0.000 2.382 50 c HA 0.724 5.365 4.570 -0.185 -0.181 0.327 50 c C -0.867 172.974 174.090 -0.415 0.000 1.250 50 c CA -2.864 53.345 56.329 -0.201 0.000 1.707 50 c CB 1.818 44.206 42.510 -0.202 0.000 2.272 50 c HN 0.242 8.469 8.230 0.166 0.103 0.506 51 I N 2.369 122.535 120.570 -0.673 0.000 2.385 51 I HA 0.149 3.450 4.170 -1.448 0.000 0.294 51 I C 0.310 176.060 176.117 -0.611 0.000 0.988 51 I CA -1.024 59.606 61.300 -1.117 0.000 1.265 51 I CB 2.389 39.441 38.000 -1.581 0.000 1.388 51 I HN 0.338 8.238 8.210 -0.516 0.000 0.480 52 A N 8.070 130.584 122.820 -0.510 0.000 2.582 52 A HA -0.102 4.403 4.320 -0.185 -0.296 0.248 52 A C 0.987 178.456 177.584 -0.191 0.000 1.127 52 A CA 1.076 52.966 52.037 -0.245 0.000 0.822 52 A CB 0.596 19.508 19.000 -0.148 0.000 1.069 52 A HN 0.068 7.830 8.150 -0.646 0.000 0.522 53 R N -1.088 119.348 120.500 -0.106 0.000 2.151 53 R HA -0.358 3.936 4.340 -0.077 0.000 0.220 53 R C 2.341 178.617 176.300 -0.040 0.000 1.120 53 R CA 3.769 59.829 56.100 -0.068 0.000 0.882 53 R CB -0.245 30.032 30.300 -0.038 0.000 0.806 53 R HN 0.515 8.734 8.270 -0.085 0.000 0.440 54 S N -1.714 113.982 115.700 -0.008 0.000 2.353 54 S HA -0.304 4.261 4.470 0.034 -0.074 0.222 54 S C 1.875 176.513 174.600 0.063 0.000 1.035 54 S CA 3.713 61.932 58.200 0.031 0.000 1.025 54 S CB -0.875 62.350 63.200 0.042 0.000 0.902 54 S HN 0.167 8.472 8.310 -0.008 0.000 0.440 55 T N 1.905 116.488 114.554 0.049 0.000 2.802 55 T HA -0.271 4.224 4.350 0.242 0.000 0.269 55 T C 0.600 175.373 174.700 0.121 0.000 1.062 55 T CA 3.116 65.289 62.100 0.122 0.000 1.133 55 T CB -0.631 68.244 68.868 0.012 0.000 0.852 55 T HN 0.378 8.629 8.240 0.018 0.000 0.485 56 c N 0.688 119.251 118.600 -0.061 0.000 3.083 56 c HA -0.271 4.146 4.570 -0.255 0.000 0.291 56 c C 0.536 174.701 174.090 0.125 0.000 1.277 56 c CA 2.335 58.613 56.329 -0.085 0.000 1.748 56 c CB -0.343 42.078 42.510 -0.150 0.000 2.149 56 c HN -0.575 7.366 8.230 -0.088 0.236 0.480 57 A N -2.010 120.853 122.820 0.071 0.000 1.887 57 A HA -0.083 4.375 4.320 0.116 -0.068 0.210 57 A C 2.581 180.222 177.584 0.096 0.000 1.221 57 A CA 2.158 54.247 52.037 0.087 0.000 0.635 57 A CB -0.440 18.584 19.000 0.040 0.000 0.881 57 A HN 0.101 8.263 8.150 0.020 0.000 0.456 58 A N 0.321 123.185 122.820 0.073 0.000 2.016 58 A HA -0.430 3.923 4.320 0.055 0.000 0.225 58 A C 0.930 178.576 177.584 0.103 0.000 1.230 58 A CA 2.125 54.206 52.037 0.073 0.000 0.678 58 A CB -0.757 18.283 19.000 0.067 0.000 0.826 58 A HN -0.063 8.119 8.150 0.053 0.000 0.484 59 Q N -1.747 118.139 119.800 0.142 0.000 2.498 59 Q HA -0.157 4.281 4.340 0.162 0.000 0.299 59 Q C -1.487 174.635 176.000 0.203 0.000 1.178 59 Q CA -0.482 55.425 55.803 0.173 0.000 0.997 59 Q CB -0.063 28.735 28.738 0.100 0.000 1.306 59 Q HN -0.694 7.636 8.270 0.158 0.035 0.468 60 P HA 0.018 4.468 4.420 0.050 0.000 0.275 60 P C -1.713 175.460 177.300 -0.210 0.000 1.266 60 P CA -0.626 62.550 63.100 0.127 0.000 0.793 60 P CB 0.745 32.555 31.700 0.184 0.000 1.074 61 A N -1.737 120.849 122.820 -0.390 0.000 2.332 61 A HA 0.161 4.418 4.320 -0.521 -0.250 0.258 61 A C -0.651 176.217 177.584 -1.192 0.000 1.087 61 A CA -2.070 49.606 52.037 -0.602 0.000 0.802 61 A CB -0.394 18.426 19.000 -0.300 0.000 1.042 61 A HN 0.180 8.194 8.150 -0.227 0.000 0.489 62 P HA 0.140 4.356 4.420 -0.341 0.000 0.253 62 P C -1.531 175.548 177.300 -0.369 0.000 1.281 62 P CA 0.040 62.844 63.100 -0.493 0.000 0.792 62 P CB 0.080 31.639 31.700 -0.234 0.000 1.193 63 F N -1.732 118.153 119.950 -0.109 0.000 2.440 63 F HA 0.260 5.224 4.527 -0.169 -0.538 0.323 63 F C 1.059 176.814 175.800 -0.075 0.000 1.192 63 F CA -1.192 56.697 58.000 -0.185 0.000 1.252 63 F CB 0.238 38.975 39.000 -0.438 0.000 1.214 63 F HN -0.581 6.277 8.300 -2.102 0.181 0.578 64 G N -1.887 107.013 108.800 0.166 0.000 2.340 64 G HA2 -0.153 3.839 3.960 0.053 0.000 0.282 64 G HA3 -0.153 4.124 3.960 0.107 -0.253 0.282 64 G C -2.550 172.400 174.900 0.083 0.000 1.312 64 G CA -0.511 44.648 45.100 0.098 0.000 0.942 64 G HN -0.588 7.835 8.290 0.221 0.000 0.495 65 I N 2.141 122.739 120.570 0.046 0.000 2.533 65 I HA 0.401 4.868 4.170 0.029 -0.279 0.284 65 I C 0.031 176.163 176.117 0.025 0.000 1.109 65 I CA 0.657 61.974 61.300 0.028 0.000 1.412 65 I CB 0.576 38.583 38.000 0.012 0.000 1.396 65 I HN 0.148 8.380 8.210 0.036 0.000 0.543 66 V N 7.894 127.823 119.914 0.024 0.000 3.267 66 V HA 0.380 4.510 4.120 0.017 0.000 0.317 66 V C -0.556 175.540 176.094 0.003 0.000 1.131 66 V CA -2.751 59.560 62.300 0.018 0.000 1.031 66 V CB 2.047 33.887 31.823 0.030 0.000 1.159 66 V HN 0.024 8.143 8.190 0.023 0.084 0.454 67 G N 0.036 108.835 108.800 -0.001 0.000 2.743 67 G HA2 -0.159 3.794 3.960 -0.011 0.000 0.192 67 G HA3 -0.159 3.851 3.960 -0.011 -0.057 0.192 67 G C -0.351 174.544 174.900 -0.007 0.000 1.077 67 G CA -0.023 45.071 45.100 -0.009 0.000 0.956 67 G HN 0.074 8.365 8.290 0.002 0.000 0.556 68 S N 0.933 116.629 115.700 -0.006 0.000 2.426 68 S HA 0.298 4.765 4.470 -0.006 0.000 0.236 68 S C 1.214 175.810 174.600 -0.006 0.000 1.368 68 S CA -0.326 57.871 58.200 -0.006 0.000 1.154 68 S CB -0.539 62.659 63.200 -0.004 0.000 1.037 68 S HN 0.045 8.353 8.310 -0.004 0.000 0.481 69 G N 0.000 108.795 108.800 -0.008 0.000 0.000 69 G HA2 0.000 nan 3.960 nan 0.000 0.000 69 G HA3 0.000 3.955 3.960 -0.008 0.000 0.000 69 G CA 0.000 45.095 45.100 -0.008 0.000 0.000 69 G HN 0.000 8.285 8.290 -0.009 0.000 0.000