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 1fjp_1_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 -0.599 175.790 176.300 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 -2.661 117.846 120.400 0.179 0.000 2.367 3 K HA 0.095 4.824 4.320 0.683 0.000 0.198 3 K C 0.784 177.469 176.600 0.143 0.000 1.132 3 K CA 1.584 58.087 56.287 0.360 0.000 0.941 3 K CB 1.089 33.744 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 1.444 121.386 119.914 0.046 0.000 3.026 4 V HA -0.374 3.681 4.120 -0.108 0.000 0.265 4 V C 1.362 177.440 176.094 -0.027 0.000 1.121 4 V CA 2.032 64.309 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 -0.653 119.186 119.800 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 2.768 58.617 55.803 0.078 0.000 0.832 5 Q CB -0.926 27.878 28.738 0.109 0.000 0.899 5 Q HN 0.420 8.702 8.270 0.122 0.062 0.442 6 Y N -1.021 119.278 120.300 -0.002 0.000 2.397 6 Y HA -0.011 4.538 4.550 -0.003 0.000 0.292 6 Y C 1.170 177.068 175.900 -0.002 0.000 1.115 6 Y CA 0.638 58.736 58.100 -0.002 0.000 1.208 6 Y CB -0.287 38.172 38.460 -0.002 0.000 1.046 6 Y HN -0.856 7.724 8.280 0.499 0.000 0.552 7 L N -0.227 120.395 121.223 -1.001 0.000 2.042 7 L HA -0.343 3.533 4.340 -0.774 0.000 0.210 7 L C 2.478 179.170 176.870 -0.297 0.000 1.076 7 L CA 2.658 57.062 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 -0.071 7.494 8.230 -1.110 0.000 0.432 8 T N -1.432 113.005 114.554 -0.195 0.000 2.812 8 T HA -0.320 3.973 4.350 -0.095 0.000 0.264 8 T C 1.503 176.163 174.700 -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 7.479 8.240 -0.200 0.006 0.445 9 R N 1.426 121.898 120.500 -0.047 0.000 2.103 9 R HA -0.363 3.972 4.340 -0.008 0.000 0.242 9 R C 2.081 178.371 176.300 -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 0.834 175.410 174.600 -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 63.256 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 0.854 123.640 122.820 -0.056 0.000 1.970 11 A HA -0.088 4.203 4.320 -0.049 0.000 0.216 11 A C 0.637 178.202 177.584 -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 7.790 8.150 -0.067 0.209 0.447 12 I N -4.600 115.954 120.570 -0.027 0.000 3.718 12 I HA 0.028 4.188 4.170 -0.017 0.000 0.297 12 I C 1.515 177.625 176.117 -0.013 0.000 1.220 12 I CA 0.470 61.759 61.300 -0.018 0.000 1.381 12 I CB 0.713 38.702 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 0.852 121.345 120.500 -0.011 0.000 2.066 13 R HA -0.161 4.176 4.340 -0.005 0.000 0.232 13 R C 1.992 178.289 176.300 -0.005 0.000 1.131 13 R CA 2.186 58.283 56.100 -0.006 0.000 0.955 13 R CB -0.403 29.896 30.300 -0.002 0.000 0.851 13 R HN -0.575 7.687 8.270 -0.013 0.000 0.432 14 R N -2.890 117.607 120.500 -0.006 0.000 2.555 14 R HA 0.025 4.364 4.340 -0.002 0.000 0.272 14 R C -0.580 175.715 176.300 -0.007 0.000 1.089 14 R CA 0.712 56.810 56.100 -0.004 0.000 1.126 14 R CB -0.848 29.451 30.300 -0.002 0.000 1.250 14 R HN -0.135 8.130 8.270 -0.008 0.000 0.551 15 A N -1.711 121.104 122.820 -0.008 0.000 1.704 15 A HA 0.234 4.549 4.320 -0.008 0.000 0.205 15 A C 0.249 177.828 177.584 -0.008 0.000 1.837 15 A CA 1.216 53.248 52.037 -0.009 0.000 1.364 15 A CB 1.216 20.208 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 -1.562 114.133 115.700 -0.008 0.000 2.556 16 S HA 0.073 4.540 4.470 -0.006 0.000 0.216 16 S C 0.412 175.009 174.600 -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 0.437 8.608 8.310 -0.009 0.133 0.504 17 T N -0.382 114.169 114.554 -0.005 0.000 2.975 17 T HA 0.094 4.441 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 1.959 64.057 62.100 -0.004 0.000 0.911 17 T CB 1.088 69.953 68.868 -0.004 0.000 1.127 17 T HN -0.645 7.530 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 -0.538 175.577 176.117 -0.003 0.000 1.302 18 I CA 0.607 61.905 61.300 -0.002 0.000 1.196 18 I CB 0.358 38.356 38.000 -0.002 0.000 1.095 18 I HN -0.385 7.823 8.210 -0.004 0.000 0.411 19 E N 0.329 120.527 120.200 -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 57.656 56.400 -0.003 0.000 0.912 19 E CB 0.597 30.295 29.700 -0.004 0.000 0.907 19 E HN -0.203 8.155 8.360 -0.004 0.000 0.494 20 M N -5.222 114.377 119.600 -0.003 0.000 3.568 20 M HA 0.597 5.076 4.480 -0.002 0.000 0.386 20 M C -2.283 174.015 176.300 -0.003 0.000 1.765 20 M CA -2.280 53.019 55.300 -0.002 0.000 0.568 20 M CB 0.755 33.354 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 0.001 4.418 4.420 -0.004 0.000 0.222 21 P C 1.220 178.518 177.300 -0.003 0.000 1.153 21 P CA 1.880 64.978 63.100 -0.003 0.000 0.798 21 P CB 0.248 31.946 31.700 -0.003 0.000 0.796 22 Q N -2.262 117.537 119.800 -0.003 0.000 2.250 22 Q HA -0.128 4.210 4.340 -0.004 0.000 0.200 22 Q C 2.329 178.328 176.000 -0.001 0.000 0.941 22 Q CA 2.624 58.425 55.803 -0.003 0.000 0.872 22 Q CB -0.410 28.327 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 0.208 120.007 119.800 -0.001 0.000 2.089 23 Q HA -0.130 4.212 4.340 0.002 0.000 0.195 23 Q C 1.531 177.532 176.000 0.001 0.000 0.963 23 Q CA 2.243 58.046 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 -0.013 122.807 122.820 0.000 0.000 1.917 24 A HA -0.345 3.976 4.320 0.002 0.000 0.219 24 A C 1.421 179.006 177.584 0.001 0.000 1.182 24 A CA 3.514 55.551 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 8.407 8.150 -0.001 0.116 0.448 25 R N -2.137 118.362 120.500 -0.002 0.000 2.083 25 R HA -0.374 3.963 4.340 -0.005 0.000 0.237 25 R C 2.472 178.771 176.300 -0.001 0.000 1.137 25 R CA 3.335 59.432 56.100 -0.004 0.000 0.951 25 R CB -0.203 30.093 30.300 -0.007 0.000 0.851 25 R HN -0.607 7.659 8.270 -0.002 0.003 0.434 26 Q N -2.745 117.056 119.800 0.002 0.000 2.046 26 Q HA -0.239 4.319 4.340 0.005 -0.214 0.200 26 Q C 2.964 178.973 176.000 0.015 0.000 0.975 26 Q CA 2.104 57.911 55.803 0.007 0.000 0.836 26 Q CB -0.384 28.358 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 1.458 120.166 118.700 0.013 0.000 2.104 27 N HA -0.291 4.460 4.740 0.019 0.000 0.190 27 N C 2.243 177.768 175.510 0.025 0.000 1.024 27 N CA 3.005 56.065 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 -0.502 120.733 121.223 0.021 0.000 2.189 28 L HA -0.351 4.005 4.340 0.027 0.000 0.214 28 L C 1.564 178.466 176.870 0.053 0.000 1.097 28 L CA 2.894 57.750 54.840 0.027 0.000 0.764 28 L CB -0.318 41.749 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 -1.389 118.443 119.800 0.053 0.000 2.248 29 Q HA -0.480 3.917 4.340 0.095 0.000 0.208 29 Q C 2.218 178.305 176.000 0.144 0.000 0.984 29 Q CA 3.307 59.167 55.803 0.094 0.000 0.875 29 Q CB -0.671 28.108 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 0.199 118.955 118.700 0.093 0.000 2.205 30 N HA -0.338 4.448 4.740 0.077 0.000 0.186 30 N C 1.922 177.490 175.510 0.096 0.000 1.015 30 N CA 2.559 55.656 53.050 0.079 0.000 0.862 30 N CB -0.070 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 -0.412 120.876 121.223 0.108 0.000 2.191 31 L HA -0.221 4.170 4.340 0.085 0.000 0.212 31 L C 0.693 177.683 176.870 0.200 0.000 1.103 31 L CA 2.452 57.361 54.840 0.115 0.000 0.769 31 L CB -0.381 41.727 42.059 0.083 0.000 0.908 31 L HN -0.099 8.054 8.230 0.096 0.135 0.438 32 F N 0.537 120.528 119.950 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 0.310 39.351 39.000 0.069 0.000 1.002 32 F HN -0.487 7.874 8.300 0.332 0.138 0.472 33 I N -0.505 120.031 120.570 -0.057 0.000 2.286 33 I HA -0.533 3.410 4.170 -0.378 0.000 0.248 33 I C 1.237 177.261 176.117 -0.154 0.000 1.115 33 I CA 1.972 63.159 61.300 -0.188 0.000 1.392 33 I CB -0.761 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 0.401 119.071 118.700 -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 0.020 0.000 1.021 34 N HN -0.340 8.035 8.380 0.007 0.010 0.422 35 F N 1.956 121.841 119.950 -0.109 0.000 2.095 35 F HA -0.295 4.196 4.527 -0.059 0.000 0.298 35 F C 1.864 177.587 175.800 -0.128 0.000 1.104 35 F CA 2.760 60.707 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 -0.397 8.025 8.300 0.203 0.000 0.475 36 C N -0.782 118.310 119.300 -0.346 0.000 2.413 36 C HA -0.365 3.786 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 3.965 62.723 59.018 -0.434 0.000 1.752 36 C CB -1.027 26.393 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 1.650 122.718 121.223 -0.258 0.000 1.976 37 L HA -0.250 3.921 4.340 -0.282 0.000 0.209 37 L C 2.208 178.942 176.870 -0.227 0.000 1.071 37 L CA 3.431 58.075 54.840 -0.326 0.000 0.746 37 L CB -0.789 41.016 42.059 -0.425 0.000 0.890 37 L HN -0.047 7.937 8.230 -0.262 0.088 0.432 38 I N -0.935 119.508 120.570 -0.211 0.000 2.614 38 I HA -0.288 3.834 4.170 -0.081 0.000 0.258 38 I C 2.167 178.201 176.117 -0.138 0.000 1.189 38 I CA 2.179 63.405 61.300 -0.123 0.000 1.462 38 I CB -0.257 37.695 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 -0.093 120.941 121.223 -0.315 0.000 2.179 39 L HA -0.161 3.982 4.340 -0.329 0.000 0.208 39 L C 0.638 177.412 176.870 -0.160 0.000 1.096 39 L CA 2.870 57.479 54.840 -0.386 0.000 0.779 39 L CB 0.192 41.735 42.059 -0.861 0.000 0.922 39 L HN 0.115 7.876 8.230 -0.399 0.229 0.443 40 I N -3.118 117.433 120.570 -0.032 0.000 3.265 40 I HA -0.205 3.925 4.170 -0.067 0.000 0.282 40 I C 1.834 177.961 176.117 0.016 0.000 1.207 40 I CA 2.921 64.224 61.300 0.005 0.000 1.449 40 I CB 0.765 38.790 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 -1.017 118.866 119.950 -0.112 0.000 2.512 41 F HA -0.105 4.382 4.527 -0.067 0.000 0.296 41 F C 1.155 176.915 175.800 -0.067 0.000 1.110 41 F CA 3.033 60.986 58.000 -0.078 0.000 1.446 41 F CB -0.369 38.587 39.000 -0.073 0.000 1.092 41 F HN 0.022 8.661 8.300 0.564 0.000 0.554 42 L N -2.928 118.357 121.223 0.102 0.000 2.261 42 L HA -0.216 4.154 4.340 0.049 0.000 0.216 42 L C 0.639 177.511 176.870 0.003 0.000 1.114 42 L CA 2.860 57.722 54.840 0.037 0.000 0.777 42 L CB -1.109 40.955 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 -2.534 118.675 121.223 -0.023 0.000 2.202 43 L HA -0.019 4.303 4.340 -0.030 0.000 0.205 43 L C 1.177 178.011 176.870 -0.059 0.000 1.083 43 L CA 1.890 56.704 54.840 -0.043 0.000 0.790 43 L CB 0.604 42.627 42.059 -0.060 0.000 0.942 43 L HN -0.906 7.264 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 2.498 179.333 176.870 -0.058 0.000 1.074 44 L CA 3.222 57.994 54.840 -0.113 0.000 0.745 44 L CB -0.257 41.670 42.059 -0.222 0.000 0.898 44 L HN -0.855 7.225 8.230 -0.115 0.081 0.433 45 I N -5.374 115.182 120.570 -0.024 0.000 2.530 45 I HA -0.455 3.716 4.170 0.001 0.000 0.257 45 I C 0.884 176.997 176.117 -0.008 0.000 1.179 45 I CA 2.986 64.286 61.300 -0.000 0.000 1.440 45 I CB -0.741 37.274 38.000 0.025 0.000 1.087 45 I HN -0.098 8.105 8.210 -0.012 0.000 0.440 46 C N -0.704 118.587 119.300 -0.015 0.000 2.485 46 C HA -0.227 4.228 4.460 -0.008 0.000 0.277 46 C C 1.840 176.819 174.990 -0.019 0.000 1.376 46 C CA 2.400 61.410 59.018 -0.014 0.000 1.759 46 C CB 0.185 27.916 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 0.836 121.390 120.570 -0.028 0.000 2.226 47 I HA -0.421 3.733 4.170 -0.026 0.000 0.245 47 I C 1.347 177.451 176.117 -0.022 0.000 1.100 47 I CA 2.850 64.133 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 -0.035 0.119 0.413 48 I N -5.770 114.788 120.570 -0.020 0.000 2.500 48 I HA -0.188 3.973 4.170 -0.015 0.000 0.252 48 I C 1.499 177.610 176.117 -0.010 0.000 1.142 48 I CA 3.402 64.693 61.300 -0.014 0.000 1.451 48 I CB 0.053 38.045 38.000 -0.012 0.000 1.093 48 I HN -0.941 7.255 8.210 -0.022 0.000 0.430 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 65.996 62.300 -0.005 0.000 1.065 49 V CB 0.113 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 -2.465 117.130 119.600 -0.008 0.000 2.618 50 M HA -0.085 4.391 4.480 -0.006 0.000 0.240 50 M C 0.044 176.339 176.300 -0.008 0.000 1.123 50 M CA 1.192 56.487 55.300 -0.008 0.000 1.060 50 M CB -0.232 32.362 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 -3.872 117.346 121.223 -0.009 0.000 2.624 51 L HA 0.122 4.457 4.340 -0.008 0.000 0.222 51 L C 0.057 176.923 176.870 -0.007 0.000 1.046 51 L CA 0.772 55.607 54.840 -0.009 0.000 0.872 51 L CB 1.932 43.984 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