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 1k9q_1_A DATA FIRST_RESID 5 DATA SEQUENCE FEIPDDVPLP AGWEMAKTSS GQRYFLNHID QTTTWQDPRK 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 5 F HA 0.000 4.539 4.527 0.019 0.000 0.279 5 F C 0.000 175.815 175.800 0.025 0.000 0.967 5 F CA 0.000 58.011 58.000 0.019 0.000 1.383 5 F CB 0.000 39.006 39.000 0.010 0.000 1.145 6 E N 0.569 120.954 120.200 0.309 0.000 2.230 6 E HA -0.179 4.254 4.350 0.138 0.000 0.206 6 E C -2.045 174.622 176.600 0.112 0.000 1.309 6 E CA 0.689 57.186 56.400 0.161 0.000 0.697 6 E CB -0.648 29.131 29.700 0.130 0.000 1.146 6 E HN -0.037 8.593 8.360 0.449 0.000 0.363 7 I N -0.602 120.024 120.570 0.093 0.000 2.727 7 I HA 0.180 4.383 4.170 0.055 0.000 0.262 7 I C -2.809 173.332 176.117 0.041 0.000 1.611 7 I CA -2.310 59.028 61.300 0.063 0.000 0.849 7 I CB 0.952 38.998 38.000 0.077 0.000 1.539 7 I HN -0.582 7.691 8.210 0.105 0.000 0.527 8 P HA 0.251 4.685 4.420 0.024 0.000 0.277 8 P C -0.720 176.586 177.300 0.011 0.000 1.276 8 P CA -0.397 62.717 63.100 0.023 0.000 0.788 8 P CB 0.792 32.506 31.700 0.024 0.000 1.114 9 D N -2.587 117.816 120.400 0.006 0.000 2.587 9 D HA 0.031 4.669 4.640 -0.003 0.000 0.233 9 D C -0.589 175.707 176.300 -0.008 0.000 1.213 9 D CA -0.298 53.701 54.000 -0.001 0.000 0.827 9 D CB -0.314 40.487 40.800 0.002 0.000 1.006 9 D HN 0.041 8.416 8.370 0.008 0.000 0.490 10 D N -0.883 119.512 120.400 -0.009 0.000 2.218 10 D HA -0.146 4.489 4.640 -0.009 0.000 0.204 10 D C -0.635 175.651 176.300 -0.022 0.000 0.976 10 D CA 1.567 55.559 54.000 -0.012 0.000 0.853 10 D CB 0.550 41.343 40.800 -0.011 0.000 0.939 10 D HN -0.039 8.243 8.370 -0.005 0.085 0.481 11 V N -2.767 117.127 119.914 -0.033 0.000 2.888 11 V HA 0.472 4.569 4.120 -0.039 0.000 0.309 11 V C -2.629 173.430 176.094 -0.058 0.000 1.114 11 V CA -3.490 58.782 62.300 -0.047 0.000 0.940 11 V CB 2.569 34.356 31.823 -0.060 0.000 1.021 11 V HN -0.684 7.455 8.190 -0.032 0.032 0.426 12 P HA 0.118 4.512 4.420 -0.044 0.000 0.323 12 P C -1.075 176.161 177.300 -0.107 0.000 1.319 12 P CA -0.386 62.679 63.100 -0.059 0.000 0.741 12 P CB 0.570 32.245 31.700 -0.041 0.000 1.545 13 L N -3.190 117.969 121.223 -0.107 0.000 2.492 13 L HA 0.213 4.380 4.340 -0.288 0.000 0.263 13 L C -1.393 175.383 176.870 -0.157 0.000 1.062 13 L CA -2.174 52.554 54.840 -0.187 0.000 0.817 13 L CB -0.093 41.885 42.059 -0.134 0.000 1.441 13 L HN -0.082 8.111 8.230 -0.062 0.000 0.493 14 P HA 0.197 4.529 4.420 -0.147 0.000 0.282 14 P C -1.958 175.356 177.300 0.024 0.000 1.259 14 P CA -0.809 62.184 63.100 -0.178 0.000 0.826 14 P CB 1.066 32.482 31.700 -0.474 0.000 1.064 15 A N 0.235 123.089 122.820 0.057 0.000 2.406 15 A HA -0.133 4.235 4.320 0.080 0.000 0.243 15 A C 0.961 178.688 177.584 0.239 0.000 1.082 15 A CA 0.373 52.476 52.037 0.110 0.000 0.786 15 A CB 0.030 19.069 19.000 0.064 0.000 1.029 15 A HN -0.045 8.112 8.150 0.012 0.000 0.495 16 G N 0.294 109.187 108.800 0.155 0.000 2.366 16 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.299 16 G HA3 -0.231 3.819 3.960 0.150 0.000 0.299 16 G C -1.432 173.614 174.900 0.244 0.000 1.020 16 G CA 0.698 45.883 45.100 0.140 0.000 1.026 16 G HN 0.226 8.562 8.290 0.076 0.000 0.512 17 W N -1.913 119.426 121.300 0.065 0.000 2.642 17 W HA 0.328 5.304 4.660 0.169 -0.214 0.304 17 W C -1.293 175.312 176.519 0.144 0.000 1.023 17 W CA -0.982 56.434 57.345 0.119 0.000 1.290 17 W CB 2.175 31.664 29.460 0.049 0.000 1.190 17 W HN -0.401 7.939 8.180 0.266 0.000 0.374 18 E N 3.819 124.196 120.200 0.294 0.000 2.620 18 E HA 0.136 4.608 4.350 0.202 0.000 0.255 18 E C -0.681 176.082 176.600 0.272 0.000 1.346 18 E CA -0.219 56.323 56.400 0.237 0.000 1.013 18 E CB 2.121 31.945 29.700 0.205 0.000 1.131 18 E HN 0.395 8.907 8.360 0.253 0.000 0.608 19 M N -3.274 116.387 119.600 0.102 0.000 2.683 19 M HA 0.642 5.181 4.480 -0.203 -0.181 0.274 19 M C -1.761 174.277 176.300 -0.436 0.000 1.272 19 M CA -1.554 53.657 55.300 -0.148 0.000 0.833 19 M CB 4.817 37.444 32.600 0.045 0.000 1.708 19 M HN -0.064 8.262 8.290 0.059 0.000 0.463 20 A N -2.665 119.629 122.820 -0.877 0.000 2.590 20 A HA 0.296 4.399 4.320 -0.361 0.000 0.296 20 A C -3.249 173.917 177.584 -0.697 0.000 1.050 20 A CA -0.043 51.554 52.037 -0.733 0.000 0.697 20 A CB 3.002 21.581 19.000 -0.702 0.000 1.277 20 A HN 0.492 7.950 8.150 -1.154 0.000 0.411 21 K N -0.494 119.803 120.400 -0.171 0.000 2.213 21 K HA 0.335 4.823 4.320 0.048 -0.139 0.270 21 K C -0.708 176.045 176.600 0.255 0.000 1.002 21 K CA -1.110 55.204 56.287 0.045 0.000 0.868 21 K CB 0.555 33.054 32.500 -0.003 0.000 1.093 21 K HN -0.006 8.177 8.250 -0.111 0.000 0.454 22 T N 4.117 118.903 114.554 0.386 0.000 3.174 22 T HA 0.102 4.583 4.350 0.220 0.000 0.269 22 T C -0.663 174.128 174.700 0.152 0.000 1.017 22 T CA -0.114 62.149 62.100 0.272 0.000 0.899 22 T CB 0.146 69.175 68.868 0.268 0.000 1.077 22 T HN 0.363 8.777 8.240 0.460 0.102 0.552 23 S N -0.644 115.123 115.700 0.111 0.000 2.928 23 S HA 0.030 4.523 4.470 0.037 0.000 0.297 23 S C -1.362 173.251 174.600 0.022 0.000 1.251 23 S CA -0.212 58.014 58.200 0.044 0.000 1.189 23 S CB 0.853 64.060 63.200 0.011 0.000 1.392 23 S HN -0.604 7.713 8.310 0.124 0.067 0.485 24 S N 3.472 119.171 115.700 -0.002 0.000 3.944 24 S HA -0.104 4.364 4.470 -0.004 0.000 0.215 24 S C 0.488 175.079 174.600 -0.014 0.000 1.220 24 S CA 1.596 59.791 58.200 -0.008 0.000 0.950 24 S CB -0.759 62.433 63.200 -0.014 0.000 1.615 24 S HN 0.263 8.566 8.310 -0.012 0.000 0.466 25 G N 4.474 113.270 108.800 -0.007 0.000 2.143 25 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.249 25 G HA3 -0.262 3.680 3.960 -0.029 0.000 0.249 25 G C -0.396 174.506 174.900 0.004 0.000 0.981 25 G CA 0.069 45.160 45.100 -0.015 0.000 0.665 25 G HN 0.499 8.755 8.290 0.003 0.035 0.528 26 Q N 1.273 121.093 119.800 0.033 0.000 3.151 26 Q HA -0.137 4.228 4.340 0.043 0.000 0.277 26 Q C -0.546 175.562 176.000 0.180 0.000 1.343 26 Q CA -1.065 54.797 55.803 0.099 0.000 0.925 26 Q CB -1.402 27.401 28.738 0.110 0.000 1.771 26 Q HN -0.304 7.813 8.270 0.033 0.173 0.514 27 R N 0.768 121.275 120.500 0.011 0.000 3.491 27 R HA -0.217 3.984 4.340 -0.310 -0.047 0.186 27 R C -0.646 175.368 176.300 -0.477 0.000 1.737 27 R CA -0.560 55.373 56.100 -0.278 0.000 1.218 27 R CB -2.263 27.856 30.300 -0.302 0.000 1.301 27 R HN 0.082 8.287 8.270 0.008 0.071 0.703 28 Y N -0.157 120.059 120.300 -0.140 0.000 2.411 28 Y HA -0.076 4.610 4.550 0.076 -0.091 0.333 28 Y C -1.739 173.926 175.900 -0.393 0.000 1.186 28 Y CA -2.188 55.837 58.100 -0.124 0.000 1.381 28 Y CB 0.102 38.484 38.460 -0.130 0.000 1.273 28 Y HN -0.020 8.322 8.280 0.156 0.032 0.546 29 F N 1.527 121.589 119.950 0.186 0.000 2.404 29 F HA 0.156 4.779 4.527 0.044 -0.070 0.345 29 F C -0.259 175.680 175.800 0.232 0.000 1.110 29 F CA -0.714 57.425 58.000 0.232 0.000 1.130 29 F CB 1.219 40.486 39.000 0.445 0.000 1.129 29 F HN 1.085 9.502 8.300 0.367 0.103 0.500 30 L N 5.157 126.502 121.223 0.203 0.000 2.295 30 L HA 0.195 4.700 4.340 -0.029 -0.182 0.288 30 L C -0.937 175.661 176.870 -0.454 0.000 1.079 30 L CA -1.035 53.778 54.840 -0.045 0.000 0.830 30 L CB 0.265 42.326 42.059 0.003 0.000 1.200 30 L HN 0.609 8.916 8.230 0.196 0.041 0.438 31 N N 4.266 122.322 118.700 -1.074 0.000 2.431 31 N HA -0.090 2.659 4.740 -3.319 0.000 0.265 31 N C 0.175 175.186 175.510 -0.832 0.000 1.184 31 N CA -0.174 51.732 53.050 -1.906 0.000 0.943 31 N CB 0.514 38.006 38.487 -1.659 0.000 1.080 31 N HN 0.446 8.250 8.380 -0.775 0.112 0.477 32 H N 8.650 127.319 119.070 -0.667 0.000 2.329 32 H HA -0.065 4.344 4.556 -0.245 0.000 0.306 32 H C 2.035 177.232 175.328 -0.219 0.000 1.062 32 H CA 3.710 59.579 56.048 -0.298 0.000 1.364 32 H CB 0.986 30.648 29.762 -0.166 0.000 1.409 32 H HN 0.427 8.251 8.280 -0.599 0.097 0.519 33 I N -5.053 115.494 120.570 -0.039 0.000 2.502 33 I HA -0.311 3.879 4.170 0.034 0.000 0.258 33 I C 0.713 176.801 176.117 -0.048 0.000 1.172 33 I CA 2.818 64.120 61.300 0.003 0.000 1.430 33 I CB -0.254 37.791 38.000 0.074 0.000 1.086 33 I HN -0.496 7.687 8.210 -0.044 0.000 0.440 34 D N -2.910 117.408 120.400 -0.137 0.000 2.500 34 D HA 0.156 4.756 4.640 -0.067 0.000 0.218 34 D C -1.434 174.758 176.300 -0.179 0.000 1.140 34 D CA -0.347 53.582 54.000 -0.118 0.000 0.830 34 D CB 1.554 42.306 40.800 -0.079 0.000 1.055 34 D HN -0.657 7.670 8.370 -0.247 -0.105 0.512 35 Q N -1.931 117.708 119.800 -0.269 0.000 2.448 35 Q HA -0.379 3.781 4.340 -0.373 -0.044 0.357 35 Q C -1.219 174.635 176.000 -0.243 0.000 1.443 35 Q CA 1.159 56.792 55.803 -0.284 0.000 0.996 35 Q CB -2.853 25.762 28.738 -0.204 0.000 1.180 35 Q HN -0.087 7.786 8.270 -0.309 0.212 0.338 36 T N -1.581 112.794 114.554 -0.298 0.000 2.739 36 T HA 0.383 4.626 4.350 -0.180 0.000 0.303 36 T C -1.911 172.661 174.700 -0.215 0.000 1.389 36 T CA -1.127 60.840 62.100 -0.221 0.000 1.001 36 T CB 3.221 71.985 68.868 -0.174 0.000 1.436 36 T HN -0.063 7.825 8.240 -0.410 0.106 0.500 37 T N -1.431 113.028 114.554 -0.159 0.000 2.861 37 T HA 0.831 5.440 4.350 0.062 -0.223 0.287 37 T C -0.878 173.729 174.700 -0.154 0.000 1.003 37 T CA -1.855 60.196 62.100 -0.083 0.000 0.977 37 T CB 2.475 71.201 68.868 -0.236 0.000 0.996 37 T HN 0.038 8.175 8.240 -0.173 0.000 0.448 38 T N 4.202 118.759 114.554 0.005 0.000 2.923 38 T HA 0.356 4.435 4.350 -0.451 0.000 0.311 38 T C -1.217 173.504 174.700 0.034 0.000 1.183 38 T CA -1.277 60.760 62.100 -0.105 0.000 1.020 38 T CB 2.462 71.460 68.868 0.217 0.000 1.165 38 T HN 0.486 8.762 8.240 0.235 0.105 0.482 39 W N 3.786 125.248 121.300 0.270 0.000 1.557 39 W HA -0.156 4.645 4.660 0.235 0.000 0.365 39 W C 0.235 176.957 176.519 0.339 0.000 1.744 39 W CA -0.390 57.105 57.345 0.250 0.000 1.955 39 W CB 0.156 29.712 29.460 0.161 0.000 1.506 39 W HN 0.138 8.007 8.180 -0.517 0.000 0.816 40 Q N -0.453 119.694 119.800 0.578 0.000 2.333 40 Q HA -0.212 4.479 4.340 0.586 0.000 0.299 40 Q C -0.661 175.494 176.000 0.260 0.000 1.067 40 Q CA 2.416 58.478 55.803 0.432 0.000 0.943 40 Q CB 0.157 29.072 28.738 0.294 0.000 1.233 40 Q HN 0.349 8.955 8.270 0.560 0.000 0.401 41 D N 0.521 120.977 120.400 0.094 0.000 1.697 41 D HA 0.022 4.672 4.640 0.017 0.000 0.521 41 D C -1.563 174.630 176.300 -0.178 0.000 1.190 41 D CA 1.171 55.159 54.000 -0.020 0.000 1.081 41 D CB -0.947 39.857 40.800 0.007 0.000 2.624 41 D HN 0.011 8.397 8.370 0.027 0.000 0.313 42 P HA -0.077 4.107 4.420 -0.394 0.000 0.215 42 P C 0.303 177.378 177.300 -0.375 0.000 1.157 42 P CA 1.468 64.284 63.100 -0.472 0.000 0.856 42 P CB 0.119 31.350 31.700 -0.783 0.000 0.786 43 R N -0.689 119.551 120.500 -0.435 0.000 2.096 43 R HA -0.201 3.978 4.340 -0.270 0.000 0.229 43 R C 0.608 176.826 176.300 -0.136 0.000 1.134 43 R CA 1.520 57.454 56.100 -0.276 0.000 0.917 43 R CB -0.395 29.755 30.300 -0.249 0.000 0.832 43 R HN 0.140 8.045 8.270 -0.607 0.000 0.430 44 K N 0.000 120.355 120.400 -0.075 0.000 2.780 44 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 44 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 44 K CB 0.000 32.514 32.500 0.023 0.000 1.064 44 K HN 0.000 8.214 8.250 -0.060 0.000 0.543