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 1ahl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVScLcDSDG PSVRGNTLSG TLWLYPSGcP SGWHNcKAHG PTIGWccKQ 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 3.920 3.960 -0.066 0.000 0.244 1 G C 0.000 174.844 174.900 -0.094 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 V N -0.975 118.847 119.914 -0.154 0.000 2.357 2 V HA 0.402 4.472 4.120 -0.082 0.000 0.284 2 V C -0.432 175.597 176.094 -0.108 0.000 1.018 2 V CA -1.495 60.729 62.300 -0.126 0.000 0.841 2 V CB 0.766 32.495 31.823 -0.156 0.000 0.991 2 V HN 0.222 8.268 8.190 -0.239 0.000 0.437 3 S N 6.481 122.152 115.700 -0.048 0.000 2.693 3 S HA 0.251 4.813 4.470 0.008 -0.087 0.276 3 S C -0.871 173.725 174.600 -0.006 0.000 1.192 3 S CA 0.040 58.235 58.200 -0.008 0.000 0.994 3 S CB 1.484 64.691 63.200 0.011 0.000 1.012 3 S HN 0.294 8.580 8.310 -0.040 0.000 0.550 4 c N -3.159 115.453 118.600 0.020 0.000 3.307 4 c HA 0.204 4.781 4.570 0.011 0.000 0.333 4 c C -1.977 172.135 174.090 0.036 0.000 1.291 4 c CA -1.685 54.657 56.329 0.022 0.000 1.273 4 c CB 2.886 45.410 42.510 0.023 0.000 1.580 4 c HN 0.182 8.435 8.230 0.039 0.000 0.481 5 L N 0.923 122.163 121.223 0.029 0.000 2.513 5 L HA 0.135 4.721 4.340 0.029 -0.229 0.272 5 L C 0.482 177.377 176.870 0.041 0.000 1.187 5 L CA 1.067 55.925 54.840 0.031 0.000 0.895 5 L CB -0.160 41.913 42.059 0.023 0.000 1.147 5 L HN 0.094 8.338 8.230 0.022 0.000 0.483 6 c N 4.805 123.430 118.600 0.041 0.000 2.345 6 c HA 0.058 4.661 4.570 0.055 0.000 0.369 6 c C 1.928 176.036 174.090 0.029 0.000 1.273 6 c CA -0.085 56.270 56.329 0.043 0.000 2.310 6 c CB 2.364 44.899 42.510 0.043 0.000 2.219 6 c HN 0.690 9.317 8.230 0.036 -0.376 0.587 7 D N 2.048 122.460 120.400 0.021 0.000 2.351 7 D HA -0.135 4.516 4.640 0.020 0.000 0.216 7 D C 0.857 177.164 176.300 0.011 0.000 0.968 7 D CA 2.907 56.915 54.000 0.013 0.000 0.899 7 D CB -0.428 40.371 40.800 -0.002 0.000 0.907 7 D HN 0.713 8.986 8.370 0.019 0.108 0.514 8 S N -2.304 113.403 115.700 0.012 0.000 2.556 8 S HA 0.096 4.572 4.470 0.009 0.000 0.216 8 S C -0.471 174.137 174.600 0.014 0.000 0.970 8 S CA 0.096 58.303 58.200 0.011 0.000 0.912 8 S CB 0.642 63.848 63.200 0.010 0.000 0.790 8 S HN 0.119 8.347 8.310 0.014 0.091 0.504 9 D N 1.159 121.569 120.400 0.017 0.000 2.326 9 D HA 0.262 4.910 4.640 0.014 0.000 0.248 9 D C -0.201 176.108 176.300 0.015 0.000 1.001 9 D CA -0.058 53.951 54.000 0.016 0.000 0.961 9 D CB 1.685 42.497 40.800 0.019 0.000 1.183 9 D HN -0.422 7.773 8.370 0.019 0.186 0.502 10 G N 0.589 109.396 108.800 0.012 0.000 2.882 10 G HA2 -0.137 3.829 3.960 0.010 0.000 0.198 10 G HA3 -0.137 3.830 3.960 0.012 0.000 0.198 10 G C -2.081 172.824 174.900 0.009 0.000 1.977 10 G CA -0.336 44.770 45.100 0.011 0.000 1.541 10 G HN 0.073 8.370 8.290 0.011 0.000 0.567 11 P HA 0.248 4.672 4.420 0.007 0.000 0.274 11 P C -1.024 176.280 177.300 0.007 0.000 1.256 11 P CA -0.917 62.187 63.100 0.007 0.000 0.795 11 P CB 0.468 32.173 31.700 0.008 0.000 1.038 12 S N 0.165 115.869 115.700 0.006 0.000 2.681 12 S HA 0.033 4.506 4.470 0.005 0.000 0.313 12 S C -0.801 173.802 174.600 0.005 0.000 1.137 12 S CA -0.049 58.154 58.200 0.005 0.000 1.045 12 S CB -0.948 62.255 63.200 0.004 0.000 1.208 12 S HN 0.106 8.419 8.310 0.005 0.000 0.523 13 V N 4.572 124.490 119.914 0.006 0.000 3.040 13 V HA 0.395 4.518 4.120 0.005 0.000 0.312 13 V C -1.875 174.222 176.094 0.006 0.000 1.115 13 V CA -2.668 59.636 62.300 0.006 0.000 0.998 13 V CB 3.442 35.269 31.823 0.007 0.000 1.042 13 V HN -0.368 7.795 8.190 0.006 0.031 0.433 14 R N 4.044 124.547 120.500 0.005 0.000 2.538 14 R HA -0.213 4.129 4.340 0.004 0.000 0.282 14 R C -0.051 176.253 176.300 0.006 0.000 1.009 14 R CA 1.193 57.296 56.100 0.005 0.000 1.063 14 R CB -0.303 30.000 30.300 0.004 0.000 0.945 14 R HN 0.205 8.478 8.270 0.005 0.000 0.414 15 G N 3.020 111.823 108.800 0.006 0.000 2.176 15 G HA2 -0.361 3.602 3.960 0.006 0.000 0.232 15 G HA3 -0.361 3.603 3.960 0.008 0.000 0.232 15 G C -0.662 174.243 174.900 0.009 0.000 0.986 15 G CA -0.489 44.615 45.100 0.007 0.000 0.643 15 G HN 0.488 8.781 8.290 0.005 0.000 0.522 16 N N 0.378 119.083 118.700 0.008 0.000 2.273 16 N HA -0.284 4.462 4.740 0.010 0.000 0.227 16 N C -0.703 174.812 175.510 0.009 0.000 1.292 16 N CA 0.975 54.030 53.050 0.008 0.000 0.875 16 N CB 0.831 39.322 38.487 0.007 0.000 1.105 16 N HN -0.530 7.781 8.380 0.007 0.073 0.434 17 T N -4.858 109.702 114.554 0.009 0.000 2.417 17 T HA -0.170 4.185 4.350 0.008 0.000 0.361 17 T C -0.921 173.787 174.700 0.013 0.000 1.377 17 T CA 0.306 62.412 62.100 0.009 0.000 1.916 17 T CB 0.484 69.356 68.868 0.007 0.000 2.407 17 T HN 0.042 8.288 8.240 0.010 0.000 0.373 18 L N -3.231 118.000 121.223 0.013 0.000 2.375 18 L HA 0.302 4.884 4.340 0.022 -0.229 0.276 18 L C -0.754 176.131 176.870 0.024 0.000 1.162 18 L CA -0.471 54.380 54.840 0.018 0.000 0.991 18 L CB -0.599 41.468 42.059 0.014 0.000 1.315 18 L HN 0.089 8.325 8.230 0.010 0.000 0.431 19 S N 2.640 118.357 115.700 0.028 0.000 2.593 19 S HA 0.029 4.516 4.470 0.028 0.000 0.217 19 S C 0.599 175.234 174.600 0.057 0.000 0.966 19 S CA 1.016 59.236 58.200 0.033 0.000 0.914 19 S CB 0.866 64.081 63.200 0.024 0.000 0.776 19 S HN 0.061 8.535 8.310 0.027 -0.148 0.523 20 G N 1.097 109.941 108.800 0.075 0.000 2.504 20 G HA2 0.323 4.369 3.960 0.143 0.000 0.257 20 G HA3 0.323 4.365 3.960 0.137 0.000 0.257 20 G C -1.917 173.082 174.900 0.164 0.000 1.451 20 G CA -0.213 44.967 45.100 0.134 0.000 1.059 20 G HN -0.787 7.540 8.290 0.062 0.000 0.550 21 T N 0.085 114.786 114.554 0.244 0.000 3.105 21 T HA 0.402 4.945 4.350 0.026 -0.178 0.321 21 T C -1.745 172.954 174.700 -0.001 0.000 1.135 21 T CA 0.341 62.519 62.100 0.130 0.000 1.053 21 T CB 3.571 72.627 68.868 0.313 0.000 1.133 21 T HN 0.599 8.924 8.240 0.313 0.103 0.463 22 L N 4.978 126.091 121.223 -0.184 0.000 2.334 22 L HA 0.534 5.025 4.340 0.017 -0.140 0.277 22 L C -1.394 175.157 176.870 -0.532 0.000 1.075 22 L CA -0.775 53.964 54.840 -0.168 0.000 0.804 22 L CB 2.357 44.361 42.059 -0.091 0.000 1.174 22 L HN 0.528 8.642 8.230 -0.194 0.000 0.438 23 W N 4.818 126.025 121.300 -0.155 0.000 2.587 23 W HA 0.323 4.705 4.660 -0.463 0.000 0.324 23 W C -0.090 176.406 176.519 -0.039 0.000 1.040 23 W CA -0.928 56.234 57.345 -0.305 0.000 1.222 23 W CB 2.456 31.640 29.460 -0.461 0.000 1.381 23 W HN 0.820 8.973 8.180 0.155 0.120 0.483 24 L N 2.091 123.394 121.223 0.135 0.000 2.509 24 L HA -0.097 4.384 4.340 0.235 0.000 0.222 24 L C -0.241 176.905 176.870 0.460 0.000 1.123 24 L CA 0.478 55.474 54.840 0.261 0.000 0.856 24 L CB -0.006 42.156 42.059 0.172 0.000 0.985 24 L HN 0.207 8.397 8.230 -0.067 0.000 0.456 25 Y N -1.234 119.220 120.300 0.258 0.000 2.702 25 Y HA -0.023 4.597 4.550 0.116 0.000 0.336 25 Y C 0.279 176.266 175.900 0.145 0.000 1.235 25 Y CA -2.719 55.464 58.100 0.138 0.000 1.492 25 Y CB -1.073 37.406 38.460 0.033 0.000 1.308 25 Y HN -0.675 7.829 8.280 0.499 0.075 0.589 26 P HA -0.057 4.637 4.420 0.457 0.000 0.231 26 P C -1.358 176.129 177.300 0.312 0.000 1.158 26 P CA 1.550 64.835 63.100 0.309 0.000 0.763 26 P CB 0.299 32.089 31.700 0.150 0.000 0.805 27 S N -6.585 108.976 115.700 -0.232 0.000 2.937 27 S HA 0.146 3.943 4.470 -1.122 0.000 0.252 27 S C 0.093 173.635 174.600 -1.763 0.000 1.022 27 S CA -1.075 56.540 58.200 -0.974 0.000 1.079 27 S CB 0.618 63.544 63.200 -0.456 0.000 1.035 27 S HN -0.473 7.649 8.310 -0.153 0.096 0.594 28 G N 3.703 111.475 108.800 -1.713 0.000 2.620 28 G HA2 -0.507 3.356 3.960 -0.161 0.000 0.315 28 G HA3 -0.507 2.953 3.960 -0.833 0.000 0.315 28 G C -0.386 174.205 174.900 -0.515 0.000 1.179 28 G CA 0.827 45.442 45.100 -0.809 0.000 0.971 28 G HN -0.047 7.371 8.290 -1.161 0.176 0.544 29 c N 7.234 125.555 118.600 -0.465 0.000 2.409 29 c HA 0.011 4.174 4.570 -0.678 0.000 0.398 29 c C -1.099 172.634 174.090 -0.595 0.000 1.507 29 c CA -1.032 54.998 56.329 -0.498 0.000 1.460 29 c CB -1.432 40.980 42.510 -0.164 0.000 2.472 29 c HN 0.120 8.119 8.230 -0.384 0.000 0.614 30 P HA 0.110 4.266 4.420 -0.440 0.000 0.281 30 P C -0.969 176.179 177.300 -0.253 0.000 1.249 30 P CA -1.032 61.677 63.100 -0.652 0.000 0.810 30 P CB 1.472 32.521 31.700 -1.084 0.000 1.008 31 S N 1.219 116.833 115.700 -0.143 0.000 2.507 31 S HA -0.285 4.172 4.470 -0.023 0.000 0.299 31 S C 0.518 175.146 174.600 0.048 0.000 1.214 31 S CA 1.971 60.149 58.200 -0.036 0.000 1.137 31 S CB -0.596 62.575 63.200 -0.047 0.000 1.009 31 S HN 0.276 8.480 8.310 -0.177 0.000 0.512 32 G N 5.677 114.539 108.800 0.105 0.000 2.370 32 G HA2 -0.074 3.908 3.960 0.038 0.000 0.174 32 G HA3 -0.074 3.982 3.960 0.161 0.000 0.174 32 G C -1.113 173.858 174.900 0.118 0.000 1.002 32 G CA -0.279 44.893 45.100 0.119 0.000 0.730 32 G HN -0.256 8.084 8.290 0.084 0.000 0.497 33 W N -1.033 120.218 121.300 -0.082 0.000 2.537 33 W HA 0.563 5.148 4.660 0.019 0.086 0.591 33 W C -1.179 175.368 176.519 0.047 0.000 1.460 33 W CA -0.964 56.367 57.345 -0.024 0.000 1.308 33 W CB 1.718 31.114 29.460 -0.106 0.000 3.071 33 W HN -0.240 8.119 8.180 0.299 0.000 0.738 34 H N -1.464 117.717 119.070 0.186 0.000 1.985 34 H HA 0.051 4.638 4.556 0.051 0.000 0.159 34 H C -0.994 174.387 175.328 0.088 0.000 1.010 34 H CA -0.517 55.581 56.048 0.084 0.000 1.075 34 H CB 3.663 33.445 29.762 0.034 0.000 0.963 34 H HN 0.382 8.950 8.280 0.479 0.000 0.330 35 N N -5.831 112.925 118.700 0.093 0.000 6.814 35 N HA -0.155 4.645 4.740 0.101 0.000 0.134 35 N C -1.965 173.489 175.510 -0.093 0.000 1.021 35 N CA 0.596 53.646 53.050 -0.000 0.000 1.083 35 N CB -0.162 38.298 38.487 -0.044 0.000 1.574 35 N HN -0.653 7.839 8.380 0.186 0.000 0.819 36 c N -5.433 113.173 118.600 0.011 0.000 4.150 36 c HA 0.232 4.757 4.570 -0.075 0.000 0.330 36 c C -1.947 172.157 174.090 0.023 0.000 1.905 36 c CA -0.403 55.923 56.329 -0.005 0.000 1.724 36 c CB 1.965 44.507 42.510 0.053 0.000 3.096 36 c HN 0.462 8.738 8.230 0.076 0.000 0.601 37 K N 0.847 121.276 120.400 0.050 0.000 2.668 37 K HA 0.271 4.974 4.320 0.025 -0.368 0.246 37 K C -0.646 175.976 176.600 0.036 0.000 0.976 37 K CA -1.497 54.823 56.287 0.054 0.000 0.902 37 K CB 1.704 34.264 32.500 0.100 0.000 1.172 37 K HN -0.559 7.733 8.250 0.070 0.000 0.452 38 A N 4.424 127.205 122.820 -0.065 0.000 2.172 38 A HA -0.155 4.108 4.320 -0.096 0.000 0.216 38 A C -0.053 177.325 177.584 -0.343 0.000 1.154 38 A CA 2.094 54.000 52.037 -0.219 0.000 0.701 38 A CB 0.370 19.147 19.000 -0.371 0.000 0.789 38 A HN 0.520 9.090 8.150 -0.066 -0.460 0.465 39 H N -3.491 115.611 119.070 0.052 0.000 5.308 39 H HA 0.070 4.623 4.556 -0.006 0.000 0.126 39 H C 0.155 175.471 175.328 -0.019 0.000 1.315 39 H CA -0.330 55.722 56.048 0.007 0.000 0.198 39 H CB 1.075 30.834 29.762 -0.004 0.000 1.678 39 H HN -0.393 7.815 8.280 0.004 0.074 0.191 40 G N 2.134 111.011 108.800 0.129 0.000 2.134 40 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.246 40 G HA3 -0.159 3.823 3.960 0.035 0.000 0.246 40 G C -0.714 174.205 174.900 0.031 0.000 1.024 40 G CA -0.149 44.972 45.100 0.034 0.000 0.895 40 G HN 0.084 8.484 8.290 0.184 0.000 0.420 41 P HA 0.102 4.496 4.420 -0.043 0.000 0.293 41 P C -0.819 176.399 177.300 -0.138 0.000 1.298 41 P CA -0.344 62.719 63.100 -0.062 0.000 0.757 41 P CB 1.207 32.873 31.700 -0.056 0.000 1.262 42 T N -4.333 110.134 114.554 -0.145 0.000 3.200 42 T HA 0.218 4.426 4.350 -0.236 0.000 0.284 42 T C -0.435 174.148 174.700 -0.196 0.000 1.009 42 T CA -0.017 61.974 62.100 -0.182 0.000 0.907 42 T CB 0.028 68.824 68.868 -0.120 0.000 1.120 42 T HN -0.058 8.116 8.240 -0.109 0.000 0.534 43 I N -1.673 118.775 120.570 -0.205 0.000 3.694 43 I HA 0.167 4.253 4.170 -0.140 0.000 0.259 43 I C 0.442 176.446 176.117 -0.188 0.000 1.070 43 I CA 0.039 61.248 61.300 -0.151 0.000 1.833 43 I CB 0.941 38.897 38.000 -0.073 0.000 1.648 43 I HN -0.523 7.486 8.210 -0.205 0.078 0.431 44 G N -1.928 106.807 108.800 -0.109 0.000 2.574 44 G HA2 0.109 4.162 3.960 0.155 0.000 0.248 44 G HA3 0.109 4.132 3.960 0.105 0.000 0.248 44 G C -2.186 172.661 174.900 -0.089 0.000 1.422 44 G CA -0.318 44.804 45.100 0.037 0.000 1.051 44 G HN -0.562 7.680 8.290 -0.080 0.000 0.560 45 W N -4.805 116.532 121.300 0.061 0.000 3.047 45 W HA 0.389 5.085 4.660 0.061 0.000 0.341 45 W C -1.675 174.885 176.519 0.069 0.000 1.225 45 W CA -1.921 55.467 57.345 0.070 0.000 1.150 45 W CB 2.741 32.253 29.460 0.087 0.000 1.470 45 W HN 0.194 8.536 8.180 0.440 0.102 0.578 46 c N 0.257 119.065 118.600 0.346 0.000 2.369 46 c HA 0.482 5.287 4.570 0.198 -0.116 0.322 46 c C -1.248 173.000 174.090 0.264 0.000 1.258 46 c CA 0.235 56.704 56.329 0.234 0.000 1.487 46 c CB 0.305 42.906 42.510 0.150 0.000 2.165 46 c HN 0.679 9.147 8.230 0.398 0.000 0.483 47 c N 5.894 124.683 118.600 0.315 0.000 3.295 47 c HA 0.784 5.603 4.570 0.247 -0.101 0.370 47 c C -2.957 171.433 174.090 0.500 0.000 1.974 47 c CA -1.996 54.551 56.329 0.364 0.000 1.282 47 c CB 3.853 46.593 42.510 0.383 0.000 2.380 47 c HN 1.303 9.613 8.230 0.324 0.114 0.443 48 K N -1.974 118.767 120.400 0.568 0.000 2.556 48 K HA 0.428 5.031 4.320 0.472 0.000 0.274 48 K C -1.882 174.806 176.600 0.146 0.000 0.966 48 K CA -0.863 55.640 56.287 0.360 0.000 0.865 48 K CB 2.433 35.012 32.500 0.132 0.000 1.444 48 K HN 0.216 8.785 8.250 0.531 0.000 0.433 49 Q N 0.000 119.417 119.800 -0.639 0.000 2.315 49 Q HA 0.000 3.547 4.340 -1.322 0.000 0.214 49 Q CA 0.000 55.213 55.803 -0.984 0.000 1.022 49 Q CB 0.000 28.015 28.738 -1.204 0.000 1.108 49 Q HN 0.000 7.862 8.270 -0.680 0.000 0.481