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 1fjk_21_A DATA FIRST_RESID 1 DATA SEQUENCE MDKVQYLTRS AIRRASTIEM PQQARQNLQN LFINFCLILI FLLLICIIVM DATA SEQUENCE LL 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 M HA 0.000 4.498 4.480 0.031 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 D N -0.532 119.905 120.400 0.061 0.000 1.791 2 D HA 0.029 4.704 4.640 0.058 0.000 0.548 2 D C -0.600 175.790 176.300 0.149 0.000 0.912 2 D CA 0.688 54.732 54.000 0.073 0.000 1.042 2 D CB 0.789 41.618 40.800 0.048 0.000 1.657 2 D HN 0.188 8.598 8.370 0.067 0.000 0.524 3 K N -2.660 117.847 120.400 0.179 0.000 2.367 3 K HA 0.095 4.824 4.320 0.682 0.000 0.198 3 K C 0.785 177.471 176.600 0.143 0.000 1.132 3 K CA 1.584 58.087 56.287 0.359 0.000 0.941 3 K CB 1.088 33.742 32.500 0.257 0.000 1.052 3 K HN -0.520 7.799 8.250 0.115 0.000 0.507 4 V N 1.446 121.388 119.914 0.046 0.000 3.026 4 V HA -0.374 3.681 4.120 -0.108 0.000 0.265 4 V C 1.364 177.442 176.094 -0.027 0.000 1.121 4 V CA 2.038 64.314 62.300 -0.038 0.000 1.142 4 V CB -0.364 31.451 31.823 -0.013 0.000 0.730 4 V HN 0.307 8.535 8.190 0.064 0.000 0.503 5 Q N -0.660 119.178 119.800 0.064 0.000 2.062 5 Q HA -0.249 4.113 4.340 0.036 0.000 0.196 5 Q C 1.338 177.397 176.000 0.098 0.000 0.967 5 Q CA 2.767 58.617 55.803 0.078 0.000 0.832 5 Q CB -0.925 27.878 28.738 0.109 0.000 0.899 5 Q HN 0.421 8.702 8.270 0.122 0.062 0.442 6 Y N -1.022 119.277 120.300 -0.002 0.000 2.397 6 Y HA -0.011 4.538 4.550 -0.003 0.000 0.292 6 Y C 1.171 177.070 175.900 -0.002 0.000 1.115 6 Y CA 0.639 58.738 58.100 -0.002 0.000 1.208 6 Y CB -0.288 38.171 38.460 -0.002 0.000 1.046 6 Y HN -0.856 7.723 8.280 0.499 0.000 0.552 7 L N -0.229 120.393 121.223 -1.001 0.000 2.042 7 L HA -0.343 3.532 4.340 -0.775 0.000 0.210 7 L C 2.478 179.170 176.870 -0.297 0.000 1.076 7 L CA 2.658 57.063 54.840 -0.726 0.000 0.749 7 L CB -0.409 41.275 42.059 -0.626 0.000 0.893 7 L HN -0.070 7.494 8.230 -1.109 0.000 0.432 8 T N -1.428 113.009 114.554 -0.195 0.000 2.812 8 T HA -0.320 3.973 4.350 -0.095 0.000 0.264 8 T C 1.502 176.163 174.700 -0.066 0.000 1.042 8 T CA 3.679 65.719 62.100 -0.100 0.000 1.140 8 T CB -0.459 68.370 68.868 -0.064 0.000 0.870 8 T HN -0.635 7.480 8.240 -0.200 0.006 0.445 9 R N 1.427 121.899 120.500 -0.047 0.000 2.103 9 R HA -0.364 3.972 4.340 -0.008 0.000 0.242 9 R C 2.080 178.370 176.300 -0.017 0.000 1.142 9 R CA 3.460 59.553 56.100 -0.012 0.000 0.960 9 R CB -0.062 30.253 30.300 0.025 0.000 0.858 9 R HN -0.713 7.527 8.270 -0.051 0.000 0.439 10 S N -2.464 113.216 115.700 -0.034 0.000 2.558 10 S HA 0.025 4.490 4.470 -0.007 0.000 0.217 10 S C 0.833 175.410 174.600 -0.040 0.000 0.975 10 S CA 1.441 59.626 58.200 -0.026 0.000 0.912 10 S CB 0.069 63.255 63.200 -0.022 0.000 0.776 10 S HN -0.339 7.929 8.310 -0.062 0.006 0.526 11 A N 0.856 123.642 122.820 -0.056 0.000 1.970 11 A HA -0.088 4.203 4.320 -0.049 0.000 0.216 11 A C 0.638 178.203 177.584 -0.032 0.000 1.170 11 A CA 2.457 54.464 52.037 -0.050 0.000 0.645 11 A CB 0.580 19.542 19.000 -0.063 0.000 0.816 11 A HN -0.111 7.789 8.150 -0.067 0.209 0.447 12 I N -4.594 115.960 120.570 -0.027 0.000 3.718 12 I HA 0.028 4.187 4.170 -0.017 0.000 0.297 12 I C 1.517 177.627 176.117 -0.013 0.000 1.220 12 I CA 0.473 61.762 61.300 -0.018 0.000 1.381 12 I CB 0.712 38.701 38.000 -0.017 0.000 1.238 12 I HN -0.664 7.529 8.210 -0.029 0.000 0.448 13 R N 0.845 121.338 120.500 -0.011 0.000 2.066 13 R HA -0.160 4.177 4.340 -0.005 0.000 0.232 13 R C 1.989 178.286 176.300 -0.005 0.000 1.131 13 R CA 2.183 58.280 56.100 -0.006 0.000 0.955 13 R CB -0.401 29.898 30.300 -0.002 0.000 0.851 13 R HN -0.574 7.688 8.270 -0.013 0.000 0.432 14 R N -2.887 117.610 120.500 -0.006 0.000 2.555 14 R HA 0.026 4.365 4.340 -0.002 0.000 0.272 14 R C -0.583 175.713 176.300 -0.007 0.000 1.089 14 R CA 0.708 56.806 56.100 -0.004 0.000 1.126 14 R CB -0.849 29.450 30.300 -0.002 0.000 1.250 14 R HN -0.136 8.129 8.270 -0.008 0.000 0.551 15 A N -1.713 121.102 122.820 -0.008 0.000 1.704 15 A HA 0.233 4.548 4.320 -0.008 0.000 0.205 15 A C 0.247 177.826 177.584 -0.008 0.000 1.837 15 A CA 1.217 53.248 52.037 -0.009 0.000 1.364 15 A CB 1.215 20.207 19.000 -0.013 0.000 1.377 15 A HN -0.396 7.552 8.150 -0.008 0.197 0.390 16 S N -1.556 114.139 115.700 -0.008 0.000 2.556 16 S HA 0.074 4.540 4.470 -0.006 0.000 0.216 16 S C 0.413 175.010 174.600 -0.005 0.000 0.970 16 S CA 1.432 59.628 58.200 -0.007 0.000 0.912 16 S CB 0.837 64.033 63.200 -0.007 0.000 0.790 16 S HN 0.436 8.608 8.310 -0.009 0.133 0.504 17 T N -0.378 114.173 114.554 -0.005 0.000 2.975 17 T HA 0.094 4.442 4.350 -0.004 0.000 0.261 17 T C -0.013 174.685 174.700 -0.003 0.000 0.984 17 T CA 1.961 64.058 62.100 -0.004 0.000 0.911 17 T CB 1.087 69.953 68.868 -0.004 0.000 1.127 17 T HN -0.645 7.531 8.240 -0.005 0.061 0.514 18 I N -0.787 119.781 120.570 -0.003 0.000 4.187 18 I HA 0.128 4.296 4.170 -0.002 0.000 0.326 18 I C -0.537 175.578 176.117 -0.003 0.000 1.302 18 I CA 0.605 61.904 61.300 -0.002 0.000 1.196 18 I CB 0.360 38.359 38.000 -0.002 0.000 1.095 18 I HN -0.384 7.824 8.210 -0.004 0.000 0.411 19 E N 0.330 120.528 120.200 -0.003 0.000 2.389 19 E HA 0.019 4.367 4.350 -0.003 0.000 0.199 19 E C -0.218 176.380 176.600 -0.003 0.000 0.978 19 E CA 1.258 57.657 56.400 -0.003 0.000 0.912 19 E CB 0.598 30.296 29.700 -0.004 0.000 0.907 19 E HN -0.203 8.154 8.360 -0.004 0.000 0.494 20 M N -5.220 114.378 119.600 -0.003 0.000 3.568 20 M HA 0.597 5.076 4.480 -0.002 0.000 0.386 20 M C -2.285 174.013 176.300 -0.003 0.000 1.765 20 M CA -2.282 53.017 55.300 -0.002 0.000 0.568 20 M CB 0.758 33.357 32.600 -0.002 0.000 1.428 20 M HN -0.696 7.592 8.290 -0.003 0.000 0.493 21 P HA 0.002 4.420 4.420 -0.004 0.000 0.222 21 P C 1.221 178.519 177.300 -0.003 0.000 1.153 21 P CA 1.877 64.975 63.100 -0.003 0.000 0.798 21 P CB 0.250 31.948 31.700 -0.003 0.000 0.796 22 Q N -2.257 117.541 119.800 -0.003 0.000 2.250 22 Q HA -0.128 4.210 4.340 -0.004 0.000 0.200 22 Q C 2.329 178.329 176.000 -0.001 0.000 0.941 22 Q CA 2.625 58.427 55.803 -0.003 0.000 0.872 22 Q CB -0.410 28.326 28.738 -0.002 0.000 0.965 22 Q HN 0.256 8.503 8.270 -0.002 0.022 0.480 23 Q N 0.204 120.004 119.800 -0.001 0.000 2.089 23 Q HA -0.129 4.212 4.340 0.002 0.000 0.195 23 Q C 1.531 177.531 176.000 0.001 0.000 0.963 23 Q CA 2.241 58.044 55.803 0.001 0.000 0.834 23 Q CB -0.681 28.058 28.738 0.001 0.000 0.906 23 Q HN -0.045 8.224 8.270 -0.001 0.000 0.452 24 A N -0.009 122.811 122.820 0.000 0.000 1.917 24 A HA -0.346 3.976 4.320 0.002 0.000 0.219 24 A C 1.421 179.005 177.584 0.001 0.000 1.182 24 A CA 3.515 55.552 52.037 0.001 0.000 0.633 24 A CB -0.804 18.195 19.000 -0.002 0.000 0.819 24 A HN 0.374 8.408 8.150 -0.001 0.116 0.448 25 R N -2.134 118.365 120.500 -0.002 0.000 2.083 25 R HA -0.374 3.963 4.340 -0.005 0.000 0.237 25 R C 2.472 178.772 176.300 -0.001 0.000 1.137 25 R CA 3.336 59.434 56.100 -0.004 0.000 0.951 25 R CB -0.203 30.092 30.300 -0.007 0.000 0.851 25 R HN -0.606 7.660 8.270 -0.002 0.003 0.434 26 Q N -2.747 117.054 119.800 0.002 0.000 2.046 26 Q HA -0.239 4.318 4.340 0.005 -0.214 0.200 26 Q C 2.965 178.974 176.000 0.015 0.000 0.975 26 Q CA 2.107 57.914 55.803 0.007 0.000 0.836 26 Q CB -0.385 28.356 28.738 0.006 0.000 0.896 26 Q HN -0.635 7.561 8.270 0.001 0.074 0.428 27 N N 1.453 120.160 118.700 0.013 0.000 2.104 27 N HA -0.291 4.460 4.740 0.019 0.000 0.190 27 N C 2.244 177.769 175.510 0.025 0.000 1.024 27 N CA 3.004 56.064 53.050 0.017 0.000 0.853 27 N CB -0.064 38.429 38.487 0.011 0.000 1.008 27 N HN 0.424 8.698 8.380 0.009 0.111 0.424 28 L N -0.501 120.734 121.223 0.021 0.000 2.189 28 L HA -0.350 4.006 4.340 0.027 0.000 0.214 28 L C 1.563 178.465 176.870 0.053 0.000 1.097 28 L CA 2.893 57.749 54.840 0.027 0.000 0.764 28 L CB -0.319 41.748 42.059 0.013 0.000 0.900 28 L HN 0.230 8.468 8.230 0.013 0.000 0.436 29 Q N -1.387 118.445 119.800 0.053 0.000 2.248 29 Q HA -0.481 3.916 4.340 0.095 0.000 0.208 29 Q C 2.218 178.304 176.000 0.144 0.000 0.984 29 Q CA 3.308 59.168 55.803 0.094 0.000 0.875 29 Q CB -0.672 28.107 28.738 0.068 0.000 0.910 29 Q HN -0.178 7.950 8.270 0.035 0.164 0.433 30 N N 0.198 118.954 118.700 0.093 0.000 2.205 30 N HA -0.339 4.448 4.740 0.077 0.000 0.186 30 N C 1.924 177.491 175.510 0.096 0.000 1.015 30 N CA 2.560 55.657 53.050 0.079 0.000 0.862 30 N CB -0.071 38.443 38.487 0.044 0.000 0.986 30 N HN 0.085 8.364 8.380 0.066 0.141 0.429 31 L N -0.420 120.868 121.223 0.108 0.000 2.191 31 L HA -0.221 4.170 4.340 0.085 0.000 0.212 31 L C 0.691 177.682 176.870 0.200 0.000 1.103 31 L CA 2.446 57.355 54.840 0.115 0.000 0.769 31 L CB -0.383 41.726 42.059 0.083 0.000 0.908 31 L HN -0.097 8.055 8.230 0.096 0.135 0.438 32 F N 0.542 120.533 119.950 0.068 0.000 2.098 32 F HA -0.226 4.392 4.527 0.152 0.000 0.294 32 F C 1.441 177.309 175.800 0.114 0.000 1.107 32 F CA 3.189 61.254 58.000 0.108 0.000 1.234 32 F CB 0.309 39.350 39.000 0.069 0.000 1.002 32 F HN -0.488 7.874 8.300 0.332 0.138 0.472 33 I N -0.508 120.028 120.570 -0.057 0.000 2.286 33 I HA -0.533 3.411 4.170 -0.378 0.000 0.248 33 I C 1.238 177.263 176.117 -0.154 0.000 1.115 33 I CA 1.972 63.159 61.300 -0.189 0.000 1.392 33 I CB -0.760 37.222 38.000 -0.029 0.000 1.065 33 I HN -0.615 7.704 8.210 0.181 0.000 0.418 34 N N 0.403 119.072 118.700 -0.051 0.000 2.058 34 N HA -0.396 4.289 4.740 -0.091 0.000 0.191 34 N C 1.876 177.378 175.510 -0.014 0.000 1.037 34 N CA 3.615 56.642 53.050 -0.039 0.000 0.848 34 N CB 0.072 38.572 38.487 0.021 0.000 1.021 34 N HN -0.340 8.034 8.380 0.007 0.010 0.422 35 F N 1.955 121.840 119.950 -0.108 0.000 2.095 35 F HA -0.295 4.196 4.527 -0.059 0.000 0.298 35 F C 1.863 177.586 175.800 -0.127 0.000 1.104 35 F CA 2.758 60.705 58.000 -0.088 0.000 1.232 35 F CB 0.037 39.010 39.000 -0.046 0.000 0.987 35 F HN -0.396 8.026 8.300 0.204 0.000 0.475 36 C N -0.782 118.310 119.300 -0.346 0.000 2.413 36 C HA -0.364 3.787 4.460 -0.515 0.000 0.277 36 C C 2.046 176.870 174.990 -0.276 0.000 1.265 36 C CA 3.963 62.720 59.018 -0.435 0.000 1.752 36 C CB -1.025 26.394 27.740 -0.534 0.000 1.998 36 C HN 0.147 8.239 8.230 -0.229 0.000 0.489 37 L N 1.655 122.723 121.223 -0.258 0.000 1.976 37 L HA -0.249 3.921 4.340 -0.282 0.000 0.209 37 L C 2.207 178.941 176.870 -0.227 0.000 1.071 37 L CA 3.430 58.074 54.840 -0.326 0.000 0.746 37 L CB -0.790 41.015 42.059 -0.424 0.000 0.890 37 L HN -0.046 7.939 8.230 -0.262 0.088 0.432 38 I N -0.929 119.514 120.570 -0.211 0.000 2.614 38 I HA -0.289 3.833 4.170 -0.081 0.000 0.258 38 I C 2.168 178.202 176.117 -0.138 0.000 1.189 38 I CA 2.187 63.413 61.300 -0.123 0.000 1.462 38 I CB -0.255 37.696 38.000 -0.081 0.000 1.092 38 I HN -0.104 7.979 8.210 -0.212 0.000 0.442 39 L N -0.101 120.933 121.223 -0.315 0.000 2.179 39 L HA -0.160 3.982 4.340 -0.329 0.000 0.208 39 L C 0.637 177.411 176.870 -0.160 0.000 1.096 39 L CA 2.868 57.476 54.840 -0.386 0.000 0.779 39 L CB 0.194 41.736 42.059 -0.862 0.000 0.922 39 L HN 0.115 7.876 8.230 -0.399 0.229 0.443 40 I N -3.121 117.429 120.570 -0.033 0.000 3.265 40 I HA -0.204 3.925 4.170 -0.067 0.000 0.282 40 I C 1.829 177.956 176.117 0.016 0.000 1.207 40 I CA 2.914 64.217 61.300 0.005 0.000 1.449 40 I CB 0.767 38.791 38.000 0.041 0.000 1.121 40 I HN -0.361 7.848 8.210 -0.002 0.000 0.442 41 F N -1.012 118.871 119.950 -0.112 0.000 2.512 41 F HA -0.103 4.383 4.527 -0.067 0.000 0.296 41 F C 1.151 176.911 175.800 -0.067 0.000 1.110 41 F CA 3.029 60.982 58.000 -0.078 0.000 1.446 41 F CB -0.362 38.594 39.000 -0.073 0.000 1.092 41 F HN 0.024 8.662 8.300 0.564 0.000 0.554 42 L N -2.931 118.353 121.223 0.102 0.000 2.261 42 L HA -0.214 4.155 4.340 0.049 0.000 0.216 42 L C 0.636 177.508 176.870 0.003 0.000 1.114 42 L CA 2.856 57.719 54.840 0.037 0.000 0.777 42 L CB -1.111 40.953 42.059 0.009 0.000 0.910 42 L HN -0.665 7.603 8.230 0.103 0.024 0.440 43 L N -2.525 118.684 121.223 -0.023 0.000 2.202 43 L HA -0.020 4.302 4.340 -0.030 0.000 0.205 43 L C 1.177 178.012 176.870 -0.059 0.000 1.083 43 L CA 1.893 56.707 54.840 -0.043 0.000 0.790 43 L CB 0.606 42.629 42.059 -0.060 0.000 0.942 43 L HN -0.906 7.265 8.230 -0.026 0.044 0.452 44 L N -1.308 119.858 121.223 -0.095 0.000 2.027 44 L HA -0.381 3.893 4.340 -0.110 0.000 0.206 44 L C 2.498 179.334 176.870 -0.058 0.000 1.074 44 L CA 3.222 57.994 54.840 -0.113 0.000 0.745 44 L CB -0.256 41.670 42.059 -0.221 0.000 0.898 44 L HN -0.855 7.225 8.230 -0.115 0.081 0.433 45 I N -5.372 115.184 120.570 -0.024 0.000 2.530 45 I HA -0.456 3.715 4.170 0.001 0.000 0.257 45 I C 0.884 176.996 176.117 -0.008 0.000 1.179 45 I CA 2.987 64.287 61.300 -0.000 0.000 1.440 45 I CB -0.741 37.275 38.000 0.025 0.000 1.087 45 I HN -0.097 8.106 8.210 -0.012 0.000 0.440 46 C N -0.711 118.580 119.300 -0.015 0.000 2.485 46 C HA -0.227 4.228 4.460 -0.008 0.000 0.277 46 C C 1.839 176.818 174.990 -0.019 0.000 1.376 46 C CA 2.396 61.405 59.018 -0.014 0.000 1.759 46 C CB 0.184 27.915 27.740 -0.015 0.000 1.970 46 C HN -0.626 7.427 8.230 -0.021 0.164 0.509 47 I N 0.837 121.391 120.570 -0.028 0.000 2.226 47 I HA -0.421 3.734 4.170 -0.026 0.000 0.245 47 I C 1.345 177.448 176.117 -0.022 0.000 1.100 47 I CA 2.848 64.131 61.300 -0.029 0.000 1.374 47 I CB -0.695 37.280 38.000 -0.041 0.000 1.057 47 I HN -0.177 7.894 8.210 -0.034 0.119 0.413 48 I N -5.774 114.784 120.570 -0.020 0.000 2.406 48 I HA -0.188 3.973 4.170 -0.015 0.000 0.249 48 I C 1.500 177.612 176.117 -0.010 0.000 1.122 48 I CA 3.400 64.692 61.300 -0.014 0.000 1.431 48 I CB 0.054 38.046 38.000 -0.012 0.000 1.087 48 I HN -0.942 7.255 8.210 -0.022 0.000 0.424 49 V N 1.638 121.547 119.914 -0.008 0.000 2.548 49 V HA -0.377 3.740 4.120 -0.004 0.000 0.249 49 V C 1.700 177.790 176.094 -0.006 0.000 1.055 49 V CA 3.700 65.997 62.300 -0.005 0.000 1.065 49 V CB 0.112 31.934 31.823 -0.003 0.000 0.681 49 V HN -0.696 7.489 8.190 -0.009 0.000 0.462 50 M N -2.467 117.128 119.600 -0.008 0.000 2.618 50 M HA -0.085 4.392 4.480 -0.006 0.000 0.240 50 M C 0.043 176.338 176.300 -0.008 0.000 1.123 50 M CA 1.190 56.485 55.300 -0.008 0.000 1.060 50 M CB -0.231 32.363 32.600 -0.010 0.000 1.535 50 M HN -0.201 8.066 8.290 -0.010 0.017 0.507 51 L N -3.869 117.349 121.223 -0.009 0.000 2.624 51 L HA 0.122 4.457 4.340 -0.008 0.000 0.222 51 L C 0.058 176.923 176.870 -0.007 0.000 1.046 51 L CA 0.774 55.608 54.840 -0.009 0.000 0.872 51 L CB 1.930 43.982 42.059 -0.011 0.000 1.190 51 L HN -0.727 7.312 8.230 -0.009 0.185 0.487 52 L N 0.000 121.219 121.223 -0.007 0.000 2.949 52 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 52 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 52 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 52 L HN 0.000 8.119 8.230 -0.008 0.106 0.502