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 1kjk_1_A DATA FIRST_RESID 11 DATA SEQUENCE DLPPNLYIRN NGYYCYRDPR TGKEFGLGRD RRIAITEAIQ ANIELFSGH 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 11 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 11 D C 0.000 176.291 176.300 -0.015 0.000 2.045 11 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 11 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 12 L N 2.966 124.181 121.223 -0.014 0.000 2.417 12 L HA 0.263 4.581 4.340 -0.036 0.000 0.268 12 L C -1.055 175.776 176.870 -0.066 0.000 1.158 12 L CA -1.662 53.158 54.840 -0.033 0.000 0.819 12 L CB 0.260 42.314 42.059 -0.008 0.000 1.112 12 L HN -0.035 8.192 8.230 -0.005 0.000 0.458 13 P HA 0.194 4.581 4.420 -0.054 0.000 0.270 13 P C -2.074 175.155 177.300 -0.118 0.000 1.223 13 P CA -1.464 61.594 63.100 -0.069 0.000 0.785 13 P CB -0.730 30.945 31.700 -0.041 0.000 0.923 14 P HA -0.010 4.295 4.420 -0.192 0.000 0.272 14 P C -0.657 176.514 177.300 -0.216 0.000 1.230 14 P CA 0.334 63.348 63.100 -0.144 0.000 0.788 14 P CB 0.550 32.214 31.700 -0.059 0.000 0.949 15 N N -7.797 110.701 118.700 -0.337 0.000 2.951 15 N HA -0.471 4.122 4.740 -0.245 0.000 0.218 15 N C -1.296 173.738 175.510 -0.794 0.000 0.858 15 N CA 1.925 54.703 53.050 -0.454 0.000 1.050 15 N CB -1.262 36.997 38.487 -0.380 0.000 1.012 15 N HN 0.367 8.569 8.380 -0.298 0.000 0.611 16 L N -0.626 120.181 121.223 -0.693 0.000 2.325 16 L HA 0.175 4.444 4.340 -0.300 -0.109 0.279 16 L C -1.722 174.723 176.870 -0.708 0.000 1.054 16 L CA -0.358 54.215 54.840 -0.446 0.000 0.804 16 L CB 1.816 43.826 42.059 -0.081 0.000 1.200 16 L HN -1.068 6.705 8.230 -0.514 0.148 0.436 17 Y N 3.073 123.412 120.300 0.065 0.000 2.790 17 Y HA 0.244 4.843 4.550 0.082 0.000 0.323 17 Y C -1.585 174.417 175.900 0.171 0.000 1.230 17 Y CA -1.492 56.662 58.100 0.090 0.000 1.121 17 Y CB 4.056 42.539 38.460 0.038 0.000 1.328 17 Y HN 0.495 8.903 8.280 0.213 0.000 0.514 18 I N -2.176 118.570 120.570 0.294 0.000 2.769 18 I HA 0.561 4.966 4.170 0.132 -0.155 0.298 18 I C -1.496 174.668 176.117 0.077 0.000 1.128 18 I CA -2.282 59.095 61.300 0.128 0.000 1.031 18 I CB 3.921 41.925 38.000 0.007 0.000 1.235 18 I HN -0.007 8.390 8.210 0.312 0.000 0.423 19 R N 4.131 124.653 120.500 0.037 0.000 2.532 19 R HA 0.255 4.622 4.340 0.046 0.000 0.272 19 R C 1.085 177.393 176.300 0.014 0.000 1.032 19 R CA -1.086 55.041 56.100 0.045 0.000 1.089 19 R CB 1.398 31.749 30.300 0.084 0.000 1.098 19 R HN 0.673 8.835 8.270 0.010 0.114 0.526 20 N N 2.041 120.752 118.700 0.018 0.000 2.513 20 N HA -0.242 4.496 4.740 -0.002 0.000 0.187 20 N C 0.223 175.736 175.510 0.004 0.000 1.056 20 N CA 2.271 55.325 53.050 0.006 0.000 0.907 20 N CB -0.537 37.955 38.487 0.009 0.000 0.954 20 N HN 0.496 8.889 8.380 0.022 0.000 0.445 21 N N -2.408 116.312 118.700 0.033 0.000 2.398 21 N HA 0.014 4.769 4.740 0.026 0.000 0.188 21 N C -0.234 175.251 175.510 -0.041 0.000 1.122 21 N CA 0.244 53.325 53.050 0.052 0.000 0.866 21 N CB 0.121 38.720 38.487 0.186 0.000 0.970 21 N HN -0.357 7.985 8.380 0.055 0.071 0.462 22 G N -2.640 106.098 108.800 -0.104 0.000 2.141 22 G HA2 -0.414 3.364 3.960 -0.302 0.000 0.242 22 G HA3 -0.414 3.379 3.960 -0.278 0.000 0.242 22 G C -1.584 173.042 174.900 -0.456 0.000 0.982 22 G CA 0.326 45.255 45.100 -0.286 0.000 0.662 22 G HN 0.303 8.347 8.290 -0.060 0.210 0.527 23 Y N -0.590 119.569 120.300 -0.236 0.000 2.316 23 Y HA -0.079 4.375 4.550 -0.160 0.000 0.331 23 Y C -0.709 175.075 175.900 -0.194 0.000 1.083 23 Y CA 0.145 58.142 58.100 -0.172 0.000 1.206 23 Y CB 0.600 39.031 38.460 -0.048 0.000 1.195 23 Y HN -0.877 7.385 8.280 0.046 0.046 0.497 24 Y N 3.317 123.748 120.300 0.217 0.000 2.304 24 Y HA 0.243 5.015 4.550 0.157 -0.128 0.327 24 Y C -0.203 175.828 175.900 0.219 0.000 1.209 24 Y CA 0.133 58.340 58.100 0.178 0.000 1.299 24 Y CB 1.524 40.061 38.460 0.129 0.000 1.249 24 Y HN 0.360 8.747 8.280 0.178 0.000 0.519 25 C N -1.902 117.639 119.300 0.401 0.000 2.891 25 C HA 0.767 5.620 4.460 0.352 -0.182 0.342 25 C C -2.077 173.141 174.990 0.379 0.000 1.126 25 C CA -2.487 56.740 59.018 0.349 0.000 1.322 25 C CB 3.397 31.294 27.740 0.263 0.000 1.763 25 C HN 0.578 9.065 8.230 0.428 0.000 0.491 26 Y N 3.630 124.093 120.300 0.272 0.000 2.419 26 Y HA 0.184 4.859 4.550 0.209 0.000 0.328 26 Y C -2.102 173.968 175.900 0.285 0.000 1.162 26 Y CA -0.728 57.507 58.100 0.225 0.000 1.174 26 Y CB 3.713 42.238 38.460 0.108 0.000 1.228 26 Y HN -0.040 8.542 8.280 0.502 0.000 0.473 27 R N 4.458 124.814 120.500 -0.240 0.000 2.288 27 R HA 0.285 4.937 4.340 0.231 -0.173 0.326 27 R C -0.909 175.460 176.300 0.116 0.000 0.959 27 R CA -1.885 54.249 56.100 0.057 0.000 0.834 27 R CB 1.459 31.794 30.300 0.060 0.000 1.157 27 R HN -0.193 7.432 8.270 -1.075 0.000 0.470 28 D N 8.236 128.822 120.400 0.310 0.000 2.389 28 D HA 0.215 5.053 4.640 0.330 0.000 0.247 28 D C -0.934 175.464 176.300 0.163 0.000 1.128 28 D CA -1.856 52.299 54.000 0.258 0.000 0.884 28 D CB 0.624 41.560 40.800 0.227 0.000 1.194 28 D HN -0.268 8.344 8.370 0.403 0.000 0.441 29 P HA 0.144 4.602 4.420 0.063 0.000 0.240 29 P C -0.432 176.897 177.300 0.049 0.000 1.190 29 P CA 1.006 64.150 63.100 0.072 0.000 0.781 29 P CB 0.256 31.992 31.700 0.059 0.000 0.931 30 R N -1.223 119.315 120.500 0.063 0.000 2.112 30 R HA -0.053 4.292 4.340 0.007 0.000 0.216 30 R C 0.986 177.326 176.300 0.066 0.000 1.080 30 R CA 1.763 57.890 56.100 0.045 0.000 0.996 30 R CB -0.362 29.974 30.300 0.059 0.000 0.902 30 R HN 0.001 8.276 8.270 0.089 0.048 0.449 31 T N -3.775 110.842 114.554 0.105 0.000 3.001 31 T HA 0.013 4.408 4.350 0.075 0.000 0.251 31 T C 0.766 175.520 174.700 0.090 0.000 1.040 31 T CA -1.207 60.955 62.100 0.103 0.000 0.985 31 T CB 0.305 69.263 68.868 0.149 0.000 1.011 31 T HN -0.795 7.525 8.240 0.133 0.000 0.509 32 G N 0.758 109.616 108.800 0.097 0.000 2.238 32 G HA2 -0.455 3.650 3.960 0.067 0.000 0.270 32 G HA3 -0.455 3.530 3.960 0.042 0.000 0.270 32 G C -0.536 174.411 174.900 0.078 0.000 0.977 32 G CA 0.819 45.960 45.100 0.069 0.000 0.639 32 G HN -0.520 7.793 8.290 0.109 0.043 0.544 33 K N 0.412 120.880 120.400 0.114 0.000 2.140 33 K HA -0.048 4.294 4.320 0.038 0.000 0.237 33 K C -0.318 176.384 176.600 0.170 0.000 1.045 33 K CA -0.271 56.069 56.287 0.088 0.000 0.896 33 K CB 1.020 33.545 32.500 0.042 0.000 1.122 33 K HN -0.294 7.903 8.250 0.138 0.136 0.503 34 E N -3.143 117.123 120.200 0.109 0.000 2.259 34 E HA 0.708 5.423 4.350 0.320 -0.173 0.257 34 E C -0.438 176.289 176.600 0.212 0.000 0.998 34 E CA -1.543 54.985 56.400 0.212 0.000 0.866 34 E CB 3.041 32.804 29.700 0.104 0.000 1.220 34 E HN 0.088 8.457 8.360 0.014 0.000 0.415 35 F N 0.066 120.101 119.950 0.143 0.000 2.579 35 F HA 0.147 4.729 4.527 0.091 0.000 0.325 35 F C -0.690 175.189 175.800 0.130 0.000 1.162 35 F CA -0.641 57.437 58.000 0.130 0.000 0.946 35 F CB 3.383 42.479 39.000 0.160 0.000 1.211 35 F HN 0.088 8.664 8.300 0.461 0.000 0.447 36 G N 3.200 112.087 108.800 0.145 0.000 2.343 36 G HA2 0.011 4.067 3.960 0.160 0.000 0.254 36 G HA3 0.011 3.998 3.960 0.046 0.000 0.254 36 G C -0.806 174.215 174.900 0.201 0.000 1.277 36 G CA 0.083 45.264 45.100 0.135 0.000 0.909 36 G HN 0.279 8.573 8.290 0.007 0.000 0.502 37 L N 4.294 125.667 121.223 0.251 0.000 2.541 37 L HA 0.467 4.926 4.340 0.199 0.000 0.187 37 L C 0.580 177.599 176.870 0.249 0.000 1.098 37 L CA 0.357 55.338 54.840 0.235 0.000 0.846 37 L CB 1.253 43.458 42.059 0.243 0.000 1.151 37 L HN 0.026 8.427 8.230 0.285 0.000 0.492 38 G N -3.598 105.408 108.800 0.344 0.000 2.341 38 G HA2 -0.051 4.208 3.960 0.498 0.000 0.293 38 G HA3 -0.051 4.057 3.960 0.247 0.000 0.293 38 G C -2.052 173.011 174.900 0.272 0.000 1.298 38 G CA -0.094 45.216 45.100 0.351 0.000 0.868 38 G HN -0.975 7.552 8.290 0.394 0.000 0.540 39 R N -1.353 119.157 120.500 0.016 0.000 2.334 39 R HA 0.182 4.524 4.340 -0.226 -0.137 0.220 39 R C -1.190 175.212 176.300 0.170 0.000 0.917 39 R CA -0.310 55.712 56.100 -0.130 0.000 1.073 39 R CB 0.662 30.715 30.300 -0.412 0.000 1.056 39 R HN 0.241 8.516 8.270 0.008 0.000 0.506 40 D N 2.145 122.675 120.400 0.217 0.000 2.428 40 D HA 0.203 4.924 4.640 0.135 0.000 0.221 40 D C -0.079 176.272 176.300 0.085 0.000 1.123 40 D CA -0.881 53.209 54.000 0.151 0.000 0.869 40 D CB -0.523 40.322 40.800 0.076 0.000 1.032 40 D HN -0.189 8.213 8.370 0.198 0.086 0.506 41 R N 4.820 125.321 120.500 0.002 0.000 2.303 41 R HA -0.406 3.248 4.340 -1.143 0.000 0.225 41 R C 0.751 176.901 176.300 -0.250 0.000 1.114 41 R CA 2.954 58.743 56.100 -0.518 0.000 1.007 41 R CB -0.383 29.657 30.300 -0.433 0.000 0.861 41 R HN 0.243 8.638 8.270 0.208 0.000 0.471 42 R N -1.522 118.916 120.500 -0.102 0.000 2.052 42 R HA -0.169 4.123 4.340 -0.080 0.000 0.226 42 R C 2.199 178.465 176.300 -0.058 0.000 1.145 42 R CA 2.390 58.449 56.100 -0.067 0.000 0.952 42 R CB -0.914 29.369 30.300 -0.029 0.000 0.847 42 R HN 0.161 8.322 8.270 -0.048 0.081 0.431 43 I N -0.549 120.005 120.570 -0.027 0.000 2.439 43 I HA -0.292 3.869 4.170 -0.015 0.000 0.251 43 I C 1.586 177.695 176.117 -0.014 0.000 1.139 43 I CA 3.092 64.387 61.300 -0.008 0.000 1.438 43 I CB -0.450 37.565 38.000 0.025 0.000 1.085 43 I HN -0.712 7.492 8.210 -0.009 0.000 0.427 44 A N 0.268 123.072 122.820 -0.026 0.000 1.841 44 A HA -0.325 4.027 4.320 0.053 0.000 0.214 44 A C 1.543 179.084 177.584 -0.072 0.000 1.195 44 A CA 3.467 55.492 52.037 -0.019 0.000 0.611 44 A CB -0.787 18.185 19.000 -0.048 0.000 0.835 44 A HN 0.401 8.530 8.150 -0.035 0.000 0.443 45 I N -1.955 118.519 120.570 -0.160 0.000 2.248 45 I HA -0.587 3.526 4.170 -0.096 0.000 0.248 45 I C 1.900 177.970 176.117 -0.078 0.000 1.107 45 I CA 3.725 64.951 61.300 -0.122 0.000 1.373 45 I CB -0.346 37.562 38.000 -0.153 0.000 1.055 45 I HN -0.405 7.546 8.210 -0.243 0.113 0.418 46 T N 1.803 116.314 114.554 -0.072 0.000 2.607 46 T HA -0.459 3.855 4.350 -0.060 0.000 0.267 46 T C 1.912 176.567 174.700 -0.075 0.000 1.049 46 T CA 5.213 67.276 62.100 -0.061 0.000 1.162 46 T CB -0.492 68.348 68.868 -0.046 0.000 0.863 46 T HN -0.484 7.698 8.240 -0.076 0.012 0.424 47 E N -0.009 120.146 120.200 -0.075 0.000 2.077 47 E HA -0.335 3.942 4.350 -0.122 0.000 0.193 47 E C 2.208 178.679 176.600 -0.215 0.000 0.989 47 E CA 2.783 59.109 56.400 -0.122 0.000 0.800 47 E CB -0.505 29.141 29.700 -0.089 0.000 0.746 47 E HN -0.666 7.662 8.360 -0.052 0.000 0.452 48 A N 0.099 122.826 122.820 -0.155 0.000 1.917 48 A HA -0.321 3.651 4.320 -0.580 0.000 0.219 48 A C 2.128 179.623 177.584 -0.149 0.000 1.182 48 A CA 3.193 55.130 52.037 -0.166 0.000 0.633 48 A CB -0.692 18.393 19.000 0.142 0.000 0.819 48 A HN 0.137 8.243 8.150 -0.073 0.000 0.448 49 I N -1.695 118.820 120.570 -0.091 0.000 2.163 49 I HA -0.678 3.469 4.170 -0.038 0.000 0.243 49 I C 2.075 178.132 176.117 -0.099 0.000 1.085 49 I CA 4.239 65.497 61.300 -0.070 0.000 1.347 49 I CB -0.199 37.764 38.000 -0.061 0.000 1.044 49 I HN 0.058 8.215 8.210 -0.081 0.004 0.408 50 Q N -1.562 118.161 119.800 -0.128 0.000 2.124 50 Q HA -0.444 3.844 4.340 -0.087 0.000 0.202 50 Q C 2.462 178.364 176.000 -0.163 0.000 0.977 50 Q CA 3.190 58.918 55.803 -0.124 0.000 0.850 50 Q CB -0.331 28.333 28.738 -0.123 0.000 0.901 50 Q HN -0.661 7.530 8.270 -0.131 0.000 0.429 51 A N -0.795 121.844 122.820 -0.301 0.000 1.969 51 A HA -0.298 3.841 4.320 -0.302 0.000 0.218 51 A C 2.097 179.589 177.584 -0.154 0.000 1.169 51 A CA 2.803 54.598 52.037 -0.404 0.000 0.635 51 A CB -0.700 17.618 19.000 -1.136 0.000 0.810 51 A HN 0.376 8.232 8.150 -0.353 0.082 0.445 52 N N -1.906 116.750 118.700 -0.073 0.000 2.244 52 N HA -0.229 4.598 4.740 0.146 0.000 0.183 52 N C 1.578 177.120 175.510 0.053 0.000 1.016 52 N CA 2.501 55.588 53.050 0.062 0.000 0.866 52 N CB -0.123 38.397 38.487 0.056 0.000 0.980 52 N HN -0.024 8.055 8.380 -0.132 0.222 0.430 53 I N -0.951 119.626 120.570 0.012 0.000 2.394 53 I HA -0.375 3.813 4.170 0.031 0.000 0.251 53 I C 2.098 178.297 176.117 0.137 0.000 1.136 53 I CA 3.473 64.799 61.300 0.045 0.000 1.425 53 I CB -0.052 37.945 38.000 -0.004 0.000 1.079 53 I HN -0.284 7.796 8.210 -0.030 0.112 0.425 54 E N -0.106 120.139 120.200 0.076 0.000 2.208 54 E HA -0.239 4.175 4.350 0.105 0.000 0.193 54 E C 1.969 178.634 176.600 0.108 0.000 0.988 54 E CA 2.409 58.859 56.400 0.084 0.000 0.828 54 E CB -0.563 29.149 29.700 0.020 0.000 0.763 54 E HN -0.588 7.667 8.360 0.017 0.115 0.478 55 L N -1.522 119.773 121.223 0.120 0.000 2.549 55 L HA -0.241 4.150 4.340 0.086 0.000 0.230 55 L C 1.042 178.000 176.870 0.145 0.000 1.162 55 L CA 2.352 57.263 54.840 0.119 0.000 0.834 55 L CB -0.211 41.928 42.059 0.133 0.000 0.947 55 L HN -0.540 7.629 8.230 0.110 0.127 0.452 56 F N -1.973 117.988 119.950 0.018 0.000 2.694 56 F HA 0.106 4.642 4.527 0.015 0.000 0.292 56 F C 0.709 176.519 175.800 0.017 0.000 1.121 56 F CA 0.826 58.834 58.000 0.014 0.000 1.352 56 F CB 0.890 39.895 39.000 0.009 0.000 1.107 56 F HN -0.445 7.833 8.300 0.300 0.202 0.597 57 S N -0.948 114.734 115.700 -0.030 0.000 2.503 57 S HA 0.034 4.269 4.470 -0.391 0.000 0.215 57 S C 0.654 175.216 174.600 -0.064 0.000 1.003 57 S CA 0.185 58.308 58.200 -0.129 0.000 0.910 57 S CB 0.912 64.161 63.200 0.082 0.000 0.790 57 S HN -0.709 7.576 8.310 0.173 0.129 0.514 58 G N 1.484 110.282 108.800 -0.003 0.000 2.787 58 G HA2 -0.360 3.613 3.960 0.022 0.000 0.685 58 G HA3 -0.360 3.635 3.960 0.059 0.000 0.685 58 G C -1.955 173.054 174.900 0.182 0.000 1.437 58 G CA -0.505 44.631 45.100 0.059 0.000 0.872 58 G HN -0.080 8.120 8.290 0.015 0.100 0.566 59 H N 0.000 119.063 119.070 -0.012 0.000 2.539 59 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 59 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 59 H CB 0.000 29.763 29.762 0.002 0.000 1.292 59 H HN 0.000 8.373 8.280 0.156 0.000 0.496