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 1gk5_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYPGcPSSY DGYcLNGGVc MHIESLDSYT cNcVIGYSGD RcEHADLLA 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 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 1 N C 0.000 175.461 175.510 -0.081 0.000 1.280 1 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 1 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 2 S N 0.661 116.300 115.700 -0.103 0.000 2.636 2 S HA 0.127 4.294 4.470 -0.506 0.000 0.266 2 S C -1.964 172.527 174.600 -0.181 0.000 1.147 2 S CA -0.016 58.000 58.200 -0.307 0.000 0.815 2 S CB 0.948 63.968 63.200 -0.300 0.000 1.119 2 S HN -0.277 8.011 8.310 -0.037 0.000 0.470 3 Y N 0.404 120.714 120.300 0.016 0.000 2.863 3 Y HA 0.364 4.935 4.550 0.035 0.000 0.348 3 Y C -1.709 174.198 175.900 0.013 0.000 1.028 3 Y CA -2.661 55.453 58.100 0.024 0.000 1.213 3 Y CB -1.124 37.354 38.460 0.029 0.000 1.120 3 Y HN 0.148 7.640 8.280 -1.313 0.000 0.598 4 P HA -0.284 4.128 4.420 -0.014 0.000 0.218 4 P C -0.090 177.246 177.300 0.060 0.000 1.154 4 P CA 0.856 63.969 63.100 0.021 0.000 0.872 4 P CB 0.443 32.138 31.700 -0.008 0.000 0.790 5 G N -3.692 105.163 108.800 0.092 0.000 2.757 5 G HA2 -0.296 3.713 3.960 0.081 0.000 0.638 5 G HA3 -0.296 3.730 3.960 0.110 0.000 0.638 5 G C -0.780 174.122 174.900 0.004 0.000 1.344 5 G CA -0.933 44.213 45.100 0.078 0.000 0.855 5 G HN -0.154 8.196 8.290 0.109 0.005 0.537 6 c N 1.344 119.937 118.600 -0.013 0.000 2.727 6 c HA 0.084 4.566 4.570 -0.146 0.000 0.401 6 c C -0.421 173.568 174.090 -0.168 0.000 1.294 6 c CA -1.082 55.181 56.329 -0.111 0.000 2.134 6 c CB -1.603 40.853 42.510 -0.090 0.000 2.724 6 c HN 0.266 8.508 8.230 0.019 0.000 0.677 7 P HA 0.032 4.344 4.420 -0.180 0.000 0.274 7 P C -1.273 175.921 177.300 -0.176 0.000 1.246 7 P CA -0.513 62.426 63.100 -0.268 0.000 0.795 7 P CB 0.928 32.367 31.700 -0.435 0.000 1.006 8 S N -0.279 115.368 115.700 -0.088 0.000 2.558 8 S HA 0.167 4.623 4.470 -0.024 0.000 0.238 8 S C -0.031 174.577 174.600 0.013 0.000 1.183 8 S CA -0.177 58.006 58.200 -0.028 0.000 1.185 8 S CB 0.242 63.431 63.200 -0.018 0.000 1.003 8 S HN 0.053 8.315 8.310 -0.080 0.000 0.478 9 S N -0.425 115.306 115.700 0.051 0.000 2.787 9 S HA 0.190 4.696 4.470 0.061 0.000 0.255 9 S C 0.488 175.202 174.600 0.189 0.000 1.051 9 S CA 0.114 58.371 58.200 0.095 0.000 1.124 9 S CB -0.005 63.238 63.200 0.072 0.000 1.104 9 S HN -0.260 8.014 8.310 0.030 0.055 0.623 10 Y N 2.386 122.655 120.300 -0.052 0.000 2.509 10 Y HA -0.044 4.463 4.550 -0.071 0.000 0.293 10 Y C -0.702 175.215 175.900 0.028 0.000 1.133 10 Y CA 0.103 58.176 58.100 -0.044 0.000 1.283 10 Y CB 0.240 38.653 38.460 -0.078 0.000 1.001 10 Y HN -0.468 7.967 8.280 0.259 0.000 0.555 11 D N -2.156 118.347 120.400 0.172 0.000 3.092 11 D HA -0.259 4.430 4.640 0.081 0.000 0.253 11 D C -0.510 175.870 176.300 0.133 0.000 1.063 11 D CA 0.196 54.263 54.000 0.112 0.000 0.886 11 D CB -0.452 40.394 40.800 0.077 0.000 1.021 11 D HN -0.300 8.124 8.370 0.160 0.042 0.425 12 G N -0.164 108.710 108.800 0.124 0.000 2.357 12 G HA2 -0.461 3.536 3.960 0.062 0.000 0.282 12 G HA3 -0.461 3.558 3.960 0.099 0.000 0.282 12 G C 0.144 175.132 174.900 0.146 0.000 0.910 12 G CA 0.742 45.905 45.100 0.106 0.000 1.267 12 G HN 0.236 8.591 8.290 0.108 0.000 0.476 13 Y N 0.258 120.612 120.300 0.089 0.000 2.014 13 Y HA -0.329 4.261 4.550 0.066 0.000 0.270 13 Y C 0.684 176.617 175.900 0.054 0.000 1.145 13 Y CA 2.677 60.834 58.100 0.095 0.000 1.106 13 Y CB 0.408 38.993 38.460 0.208 0.000 0.968 13 Y HN -0.063 8.439 8.280 0.371 0.000 0.484 14 c N -1.373 117.264 118.600 0.062 0.000 2.633 14 c HA -0.118 4.339 4.570 -0.187 0.000 0.415 14 c C -0.281 173.758 174.090 -0.085 0.000 1.393 14 c CA 0.543 56.835 56.329 -0.062 0.000 1.700 14 c CB -1.644 40.887 42.510 0.035 0.000 2.541 14 c HN 0.022 8.405 8.230 0.256 0.000 0.603 15 L N 5.866 127.001 121.223 -0.146 0.000 2.286 15 L HA 0.194 4.468 4.340 -0.110 0.000 0.265 15 L C -1.307 175.427 176.870 -0.228 0.000 1.012 15 L CA -1.213 53.538 54.840 -0.149 0.000 0.818 15 L CB 1.986 43.960 42.059 -0.141 0.000 1.337 15 L HN -0.315 7.806 8.230 -0.182 0.000 0.438 16 N N -0.066 118.477 118.700 -0.261 0.000 2.527 16 N HA -0.240 4.314 4.740 -0.310 0.000 0.293 16 N C 0.322 175.623 175.510 -0.349 0.000 1.283 16 N CA 0.684 53.482 53.050 -0.421 0.000 0.702 16 N CB -0.448 37.482 38.487 -0.928 0.000 0.937 16 N HN 0.363 8.630 8.380 -0.188 0.000 0.536 17 G N -1.185 107.500 108.800 -0.192 0.000 2.370 17 G HA2 -0.360 3.534 3.960 -0.111 0.000 0.293 17 G HA3 -0.360 3.554 3.960 -0.078 0.000 0.293 17 G C -0.747 174.095 174.900 -0.096 0.000 0.992 17 G CA 0.221 45.251 45.100 -0.117 0.000 1.247 17 G HN 0.139 8.337 8.290 -0.154 0.000 0.505 18 G N -1.211 107.543 108.800 -0.076 0.000 2.655 18 G HA2 0.368 4.302 3.960 -0.043 0.000 0.334 18 G HA3 0.368 4.470 3.960 -0.039 -0.165 0.334 18 G C -0.952 173.944 174.900 -0.007 0.000 1.099 18 G CA -1.360 43.715 45.100 -0.041 0.000 1.075 18 G HN -0.179 8.066 8.290 -0.076 0.000 0.463 19 V N 5.208 125.124 119.914 0.004 0.000 2.348 19 V HA 0.236 4.363 4.120 0.010 0.000 0.270 19 V C -0.891 175.225 176.094 0.036 0.000 1.037 19 V CA -1.108 61.201 62.300 0.014 0.000 0.872 19 V CB 0.099 31.926 31.823 0.007 0.000 1.002 19 V HN -0.283 7.907 8.190 -0.000 0.000 0.464 20 c N 9.468 128.094 118.600 0.043 0.000 2.611 20 c HA -0.071 4.552 4.570 0.088 0.000 0.416 20 c C -0.262 173.874 174.090 0.076 0.000 1.366 20 c CA 0.747 57.116 56.329 0.066 0.000 1.761 20 c CB -1.003 41.533 42.510 0.045 0.000 2.619 20 c HN 0.613 8.863 8.230 0.032 0.000 0.606 21 M N 8.735 128.398 119.600 0.106 0.000 2.122 21 M HA 0.247 4.779 4.480 0.086 0.000 0.269 21 M C -2.469 173.918 176.300 0.145 0.000 0.954 21 M CA -0.919 54.438 55.300 0.096 0.000 0.998 21 M CB 3.034 35.665 32.600 0.052 0.000 1.755 21 M HN 0.543 8.909 8.290 0.127 0.000 0.459 22 H N 8.724 127.834 119.070 0.067 0.000 2.864 22 H HA 0.204 4.790 4.556 0.049 0.000 0.281 22 H C -1.102 174.211 175.328 -0.024 0.000 1.093 22 H CA -0.789 55.286 56.048 0.044 0.000 1.453 22 H CB 0.507 30.323 29.762 0.091 0.000 1.462 22 H HN 0.273 8.689 8.280 0.226 0.000 0.480 23 I N 8.537 128.922 120.570 -0.309 0.000 2.337 23 I HA -0.110 3.866 4.170 -0.324 0.000 0.291 23 I C -0.483 175.324 176.117 -0.518 0.000 1.046 23 I CA -0.305 60.784 61.300 -0.352 0.000 1.324 23 I CB 0.344 38.251 38.000 -0.154 0.000 1.409 23 I HN -0.197 7.955 8.210 -0.097 0.000 0.494 24 E N 9.419 129.310 120.200 -0.515 0.000 2.107 24 E HA -0.266 3.888 4.350 -0.327 0.000 0.191 24 E C 0.061 176.570 176.600 -0.150 0.000 0.982 24 E CA 2.675 58.880 56.400 -0.324 0.000 0.809 24 E CB -0.238 29.335 29.700 -0.210 0.000 0.756 24 E HN 0.653 8.753 8.360 -0.434 0.000 0.459 25 S N -0.479 115.142 115.700 -0.132 0.000 2.406 25 S HA -0.256 4.177 4.470 -0.061 0.000 0.211 25 S C 0.929 175.487 174.600 -0.070 0.000 1.045 25 S CA 2.367 60.519 58.200 -0.079 0.000 1.058 25 S CB -0.621 62.539 63.200 -0.067 0.000 1.044 25 S HN -0.402 7.814 8.310 -0.156 0.000 0.413 26 L N 1.012 122.193 121.223 -0.070 0.000 2.211 26 L HA -0.224 4.092 4.340 -0.039 0.000 0.216 26 L C -0.012 176.819 176.870 -0.065 0.000 1.092 26 L CA 2.038 56.845 54.840 -0.055 0.000 0.767 26 L CB -0.859 41.171 42.059 -0.049 0.000 0.894 26 L HN -0.037 8.149 8.230 -0.074 0.000 0.437 27 D N -4.593 115.753 120.400 -0.090 0.000 2.775 27 D HA -0.338 4.341 4.640 -0.059 -0.074 0.235 27 D C -0.939 175.267 176.300 -0.155 0.000 1.120 27 D CA 1.408 55.356 54.000 -0.085 0.000 0.708 27 D CB -1.049 39.722 40.800 -0.048 0.000 1.084 27 D HN -0.409 7.777 8.370 -0.115 0.115 0.434 28 S N -2.580 112.995 115.700 -0.208 0.000 2.794 28 S HA 0.336 4.567 4.470 -0.398 0.000 0.299 28 S C -2.326 172.041 174.600 -0.388 0.000 1.179 28 S CA -1.061 56.967 58.200 -0.286 0.000 0.838 28 S CB 1.880 65.035 63.200 -0.076 0.000 1.206 28 S HN -0.656 7.555 8.310 -0.165 0.000 0.523 29 Y N -0.699 119.651 120.300 0.083 0.000 2.341 29 Y HA 0.193 4.809 4.550 0.109 0.000 0.338 29 Y C 0.191 176.137 175.900 0.077 0.000 0.965 29 Y CA -1.295 56.848 58.100 0.072 0.000 1.108 29 Y CB 2.036 40.494 38.460 -0.004 0.000 1.180 29 Y HN 0.076 8.409 8.280 0.089 0.000 0.458 30 T N -0.376 114.304 114.554 0.209 0.000 2.901 30 T HA 0.284 4.748 4.350 0.190 0.000 0.293 30 T C -2.619 172.171 174.700 0.151 0.000 1.084 30 T CA -1.962 60.236 62.100 0.163 0.000 1.008 30 T CB 3.147 72.076 68.868 0.101 0.000 1.170 30 T HN 0.113 8.475 8.240 0.203 0.000 0.509 31 c N 1.414 120.097 118.600 0.137 0.000 2.634 31 c HA 0.452 5.225 4.570 0.095 -0.147 0.313 31 c C -0.722 173.408 174.090 0.068 0.000 1.198 31 c CA -0.800 55.592 56.329 0.105 0.000 1.605 31 c CB 3.521 46.105 42.510 0.123 0.000 2.196 31 c HN 0.361 8.675 8.230 0.141 0.000 0.486 32 N N 3.017 121.744 118.700 0.045 0.000 2.438 32 N HA 0.278 5.041 4.740 0.038 0.000 0.282 32 N C -1.287 174.234 175.510 0.018 0.000 1.037 32 N CA -0.121 52.948 53.050 0.032 0.000 0.942 32 N CB 2.184 40.685 38.487 0.024 0.000 1.136 32 N HN -0.016 8.389 8.380 0.042 0.000 0.481 33 c N 2.513 121.129 118.600 0.027 0.000 2.562 33 c HA 0.522 5.236 4.570 -0.016 -0.153 0.332 33 c C -0.258 173.868 174.090 0.059 0.000 1.201 33 c CA -1.267 55.077 56.329 0.024 0.000 1.803 33 c CB 2.959 45.493 42.510 0.040 0.000 2.328 33 c HN 0.405 8.658 8.230 0.038 0.000 0.500 34 V N 1.587 121.559 119.914 0.096 0.000 3.295 34 V HA 0.248 4.419 4.120 0.085 0.000 0.308 34 V C 0.562 176.763 176.094 0.179 0.000 1.068 34 V CA -1.349 61.032 62.300 0.135 0.000 1.062 34 V CB 0.519 32.436 31.823 0.157 0.000 1.162 34 V HN 0.518 8.748 8.190 0.067 0.000 0.456 35 I N 1.596 122.233 120.570 0.112 0.000 2.588 35 I HA -0.146 4.062 4.170 0.063 0.000 0.283 35 I C 0.964 177.092 176.117 0.017 0.000 1.119 35 I CA 0.998 62.335 61.300 0.063 0.000 1.419 35 I CB -1.098 36.919 38.000 0.030 0.000 1.394 35 I HN 0.238 8.501 8.210 0.089 0.000 0.562 36 G N 5.532 114.304 108.800 -0.046 0.000 2.391 36 G HA2 -0.196 3.557 3.960 -0.345 0.000 0.204 36 G HA3 -0.196 3.779 3.960 -0.162 -0.112 0.204 36 G C -1.450 173.261 174.900 -0.315 0.000 1.012 36 G CA -0.241 44.726 45.100 -0.223 0.000 0.651 36 G HN 0.389 8.677 8.290 -0.002 0.000 0.494 37 Y N 1.075 121.379 120.300 0.006 0.000 2.342 37 Y HA 0.390 5.089 4.550 0.018 -0.138 0.334 37 Y C -0.502 175.417 175.900 0.031 0.000 1.067 37 Y CA -0.179 57.929 58.100 0.014 0.000 1.128 37 Y CB 2.030 40.488 38.460 -0.004 0.000 1.200 37 Y HN -0.910 7.392 8.280 0.158 0.072 0.464 38 S N 0.718 116.536 115.700 0.197 0.000 2.597 38 S HA 0.139 4.676 4.470 0.112 0.000 0.275 38 S C 0.693 175.361 174.600 0.112 0.000 1.040 38 S CA -0.183 58.093 58.200 0.126 0.000 1.187 38 S CB 2.394 65.647 63.200 0.088 0.000 0.988 38 S HN -0.249 8.201 8.310 0.234 0.000 0.490 39 G N 3.229 112.123 108.800 0.157 0.000 2.707 39 G HA2 -0.319 3.759 3.960 0.197 0.000 0.231 39 G HA3 -0.319 3.672 3.960 0.053 0.000 0.231 39 G C -1.508 173.432 174.900 0.067 0.000 1.246 39 G CA -0.088 45.083 45.100 0.118 0.000 0.852 39 G HN -0.673 7.756 8.290 0.232 0.000 0.584 40 D N 1.543 121.961 120.400 0.030 0.000 2.662 40 D HA -0.373 4.271 4.640 0.008 0.000 0.237 40 D C 0.659 176.923 176.300 -0.059 0.000 1.154 40 D CA 1.914 55.913 54.000 -0.002 0.000 0.861 40 D CB -0.163 40.638 40.800 0.001 0.000 1.146 40 D HN 0.135 8.519 8.370 0.024 0.000 0.518 41 R N -2.450 117.975 120.500 -0.124 0.000 3.531 41 R HA -0.451 3.707 4.340 -0.304 0.000 0.280 41 R C -0.669 175.547 176.300 -0.141 0.000 1.130 41 R CA 0.729 56.670 56.100 -0.265 0.000 0.757 41 R CB -2.753 27.255 30.300 -0.487 0.000 1.218 41 R HN 0.785 9.011 8.270 -0.072 0.000 0.454 42 c N -6.545 112.036 118.600 -0.032 0.000 4.104 42 c HA -0.305 4.379 4.570 0.143 -0.029 0.295 42 c C 0.825 174.938 174.090 0.037 0.000 1.491 42 c CA 0.360 56.713 56.329 0.040 0.000 2.053 42 c CB -3.538 38.949 42.510 -0.038 0.000 1.287 42 c HN 0.526 8.743 8.230 -0.006 0.009 0.771 43 E N -0.734 119.486 120.200 0.034 0.000 2.028 43 E HA -0.345 3.995 4.350 -0.016 0.000 0.191 43 E C -0.409 176.282 176.600 0.152 0.000 0.988 43 E CA 2.086 58.512 56.400 0.043 0.000 0.799 43 E CB 0.566 30.278 29.700 0.020 0.000 0.755 43 E HN -0.323 7.885 8.360 0.014 0.160 0.447 44 H N -0.566 118.561 119.070 0.095 0.000 2.732 44 H HA -0.052 4.552 4.556 0.080 0.000 0.351 44 H C -1.537 173.886 175.328 0.159 0.000 1.090 44 H CA 0.297 56.403 56.048 0.096 0.000 1.431 44 H CB 1.215 31.004 29.762 0.045 0.000 1.447 44 H HN -0.297 8.132 8.280 0.249 0.000 0.582 45 A N 4.882 127.378 122.820 -0.540 0.000 2.271 45 A HA 0.002 4.006 4.320 -0.528 0.000 0.317 45 A C -1.289 175.966 177.584 -0.548 0.000 1.245 45 A CA -1.230 50.504 52.037 -0.505 0.000 0.857 45 A CB 1.294 20.074 19.000 -0.367 0.000 1.175 45 A HN 0.245 7.837 8.150 -0.930 0.000 0.512 46 D N 6.063 126.264 120.400 -0.333 0.000 3.123 46 D HA 0.151 4.747 4.640 -0.073 0.000 0.305 46 D C -0.719 175.473 176.300 -0.180 0.000 1.373 46 D CA -0.757 53.163 54.000 -0.132 0.000 0.889 46 D CB 0.906 41.718 40.800 0.019 0.000 1.070 46 D HN 0.652 8.656 8.370 -0.418 0.116 0.494 47 L N 0.153 121.232 121.223 -0.241 0.000 2.490 47 L HA -0.087 4.130 4.340 -0.204 0.000 0.274 47 L C 0.756 177.563 176.870 -0.105 0.000 1.201 47 L CA 1.007 55.734 54.840 -0.189 0.000 0.869 47 L CB 0.877 42.824 42.059 -0.186 0.000 1.123 47 L HN -0.481 7.515 8.230 -0.291 0.059 0.484 48 L N 2.016 123.192 121.223 -0.079 0.000 2.848 48 L HA 0.543 4.858 4.340 -0.043 0.000 0.240 48 L C -0.098 176.748 176.870 -0.040 0.000 1.232 48 L CA -0.242 54.569 54.840 -0.049 0.000 1.031 48 L CB -0.137 41.899 42.059 -0.038 0.000 1.338 48 L HN 0.368 8.546 8.230 -0.086 0.000 0.509 49 A N 0.000 122.792 122.820 -0.047 0.000 2.254 49 A HA 0.000 4.297 4.320 -0.038 0.000 0.244 49 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 49 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 49 A HN 0.000 8.021 8.150 -0.063 0.092 0.486