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 2fpe_1_E DATA FIRST_RESID 1 DATA SEQUENCE EQTHRAIFRF VPRHEDELEL EVDDPLLVEL QAEDYWYEAY NXRTGARGVF DATA SEQUENCE PAYYAIEV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.641 176.600 0.068 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.723 29.700 0.039 0.000 0.812 2 Q N 1.059 120.901 119.800 0.070 0.000 2.364 2 Q HA 0.124 4.464 4.340 0.000 0.000 0.267 2 Q C 0.273 176.318 176.000 0.075 0.000 0.999 2 Q CA 1.183 57.038 55.803 0.088 0.000 0.886 2 Q CB 0.977 29.755 28.738 0.067 0.000 1.243 2 Q HN 0.574 nan 8.270 nan 0.000 0.415 3 T N -0.377 114.255 114.554 0.130 0.000 2.964 3 T HA 0.222 4.572 4.350 0.000 0.000 0.250 3 T C -0.094 174.593 174.700 -0.021 0.000 0.982 3 T CA -0.015 62.147 62.100 0.103 0.000 0.959 3 T CB 0.166 69.183 68.868 0.249 0.000 1.141 3 T HN 0.684 nan 8.240 nan 0.000 0.494 4 H N 0.269 119.365 119.070 0.043 0.000 2.941 4 H HA 0.878 5.434 4.556 0.000 0.000 0.344 4 H C -1.084 174.260 175.328 0.027 0.000 1.235 4 H CA -0.963 55.117 56.048 0.053 0.000 1.149 4 H CB 1.522 31.359 29.762 0.124 0.000 1.885 4 H HN 0.170 nan 8.280 nan 0.000 0.558 5 R N 0.524 121.109 120.500 0.141 0.000 2.538 5 R HA 0.739 5.079 4.340 0.000 0.000 0.292 5 R C -1.480 174.813 176.300 -0.011 0.000 1.008 5 R CA -0.610 55.511 56.100 0.035 0.000 0.896 5 R CB 1.214 31.511 30.300 -0.004 0.000 1.187 5 R HN 0.832 nan 8.270 nan 0.000 0.440 6 A N 4.951 127.731 122.820 -0.067 0.000 2.440 6 A HA 0.318 4.638 4.320 0.000 0.000 0.251 6 A C 1.000 178.498 177.584 -0.143 0.000 1.089 6 A CA -0.207 51.754 52.037 -0.127 0.000 0.779 6 A CB -0.290 18.627 19.000 -0.139 0.000 1.022 6 A HN 0.938 nan 8.150 nan 0.000 0.492 7 I N -1.674 118.734 120.570 -0.270 0.000 4.139 7 I HA 0.466 4.636 4.170 0.000 0.000 0.335 7 I C -0.525 175.309 176.117 -0.472 0.000 1.327 7 I CA -0.146 60.890 61.300 -0.441 0.000 1.112 7 I CB 0.107 37.686 38.000 -0.701 0.000 1.058 7 I HN 0.414 nan 8.210 nan 0.000 0.396 8 F N 1.219 121.099 119.950 -0.115 0.000 2.599 8 F HA 0.589 5.116 4.527 0.000 0.000 0.311 8 F C 0.104 175.955 175.800 0.084 0.000 1.076 8 F CA -1.382 56.533 58.000 -0.141 0.000 0.937 8 F CB 1.289 39.947 39.000 -0.570 0.000 1.282 8 F HN -0.200 nan 8.300 nan 0.000 0.460 9 R N 1.799 122.500 120.500 0.335 0.000 2.442 9 R HA 0.265 4.605 4.340 0.000 0.000 0.291 9 R C -1.779 174.819 176.300 0.497 0.000 1.069 9 R CA 0.050 56.329 56.100 0.299 0.000 1.022 9 R CB -0.037 30.369 30.300 0.177 0.000 0.976 9 R HN 0.490 nan 8.270 nan 0.000 0.443 10 F N 5.586 125.671 119.950 0.225 0.000 2.577 10 F HA 0.393 4.920 4.527 0.000 0.000 0.344 10 F C -1.376 174.467 175.800 0.071 0.000 1.145 10 F CA -1.047 57.043 58.000 0.150 0.000 0.996 10 F CB 1.404 40.426 39.000 0.036 0.000 1.248 10 F HN 0.244 nan 8.300 nan 0.000 0.447 11 V N 7.977 127.665 119.914 -0.377 0.000 2.350 11 V HA 0.358 4.478 4.120 0.000 0.000 0.276 11 V C -1.987 173.736 176.094 -0.620 0.000 1.028 11 V CA -1.755 60.332 62.300 -0.356 0.000 0.860 11 V CB 0.897 32.615 31.823 -0.175 0.000 0.990 11 V HN 0.614 nan 8.190 nan 0.000 0.453 12 P HA 0.229 nan 4.420 nan 0.000 0.266 12 P C 0.397 177.521 177.300 -0.293 0.000 1.195 12 P CA 0.042 62.894 63.100 -0.412 0.000 0.768 12 P CB 0.634 32.241 31.700 -0.155 0.000 0.838 13 R N 0.608 120.925 120.500 -0.305 0.000 2.521 13 R HA 0.144 4.484 4.340 0.000 0.000 0.289 13 R C -0.156 175.771 176.300 -0.622 0.000 0.936 13 R CA -0.061 55.770 56.100 -0.449 0.000 1.089 13 R CB 0.361 30.334 30.300 -0.544 0.000 1.348 13 R HN 0.682 nan 8.270 nan 0.000 0.536 14 H N -0.624 118.449 119.070 0.005 0.000 2.747 14 H HA 0.134 4.690 4.556 0.000 0.000 0.371 14 H C 0.563 175.899 175.328 0.012 0.000 1.161 14 H CA -0.725 55.331 56.048 0.012 0.000 1.167 14 H CB 1.972 31.746 29.762 0.019 0.000 1.732 14 H HN -0.219 nan 8.280 nan 0.000 0.544 15 E N 1.511 121.781 120.200 0.117 0.000 2.097 15 E HA -0.220 4.130 4.350 0.000 0.000 0.196 15 E C 0.775 177.418 176.600 0.072 0.000 1.000 15 E CA 1.970 58.410 56.400 0.066 0.000 0.804 15 E CB -0.000 29.725 29.700 0.042 0.000 0.740 15 E HN 0.865 nan 8.360 nan 0.000 0.454 16 D N -0.089 120.353 120.400 0.071 0.000 2.340 16 D HA -0.026 4.614 4.640 0.000 0.000 0.220 16 D C -0.006 176.370 176.300 0.127 0.000 1.039 16 D CA 0.004 54.041 54.000 0.061 0.000 0.866 16 D CB -0.413 40.383 40.800 -0.007 0.000 0.913 16 D HN 0.158 nan 8.370 nan 0.000 0.523 17 E N -0.160 120.158 120.200 0.197 0.000 2.373 17 E HA 0.311 4.661 4.350 0.000 0.000 0.263 17 E C -0.667 176.116 176.600 0.304 0.000 1.073 17 E CA -0.869 55.737 56.400 0.344 0.000 0.894 17 E CB 1.439 31.422 29.700 0.472 0.000 1.008 17 E HN 0.075 nan 8.360 nan 0.000 0.420 18 L N 2.108 123.583 121.223 0.420 0.000 2.272 18 L HA 0.200 4.540 4.340 0.000 0.000 0.289 18 L C -0.266 176.807 176.870 0.337 0.000 1.032 18 L CA -0.196 54.836 54.840 0.319 0.000 0.810 18 L CB 1.254 43.519 42.059 0.342 0.000 1.205 18 L HN 0.479 nan 8.230 nan 0.000 0.422 19 E N 4.544 124.848 120.200 0.174 0.000 2.373 19 E HA 0.405 4.755 4.350 0.000 0.000 0.267 19 E C -1.440 175.234 176.600 0.124 0.000 1.032 19 E CA -0.098 56.373 56.400 0.119 0.000 0.889 19 E CB 0.602 30.320 29.700 0.030 0.000 0.984 19 E HN 0.670 nan 8.360 nan 0.000 0.425 20 L N 3.510 124.831 121.223 0.164 0.000 2.401 20 L HA 0.498 4.838 4.340 0.000 0.000 0.266 20 L C -0.355 176.577 176.870 0.103 0.000 0.991 20 L CA -1.004 53.896 54.840 0.101 0.000 0.818 20 L CB 1.999 44.109 42.059 0.086 0.000 1.321 20 L HN 0.523 nan 8.230 nan 0.000 0.413 21 E N 1.449 121.678 120.200 0.049 0.000 2.256 21 E HA 0.361 4.711 4.350 0.000 0.000 0.267 21 E C -0.881 175.739 176.600 0.034 0.000 0.892 21 E CA -0.837 55.592 56.400 0.048 0.000 0.775 21 E CB 3.045 32.758 29.700 0.022 0.000 1.207 21 E HN 0.181 nan 8.360 nan 0.000 0.420 22 V N 2.651 122.593 119.914 0.047 0.000 2.644 22 V HA -0.122 3.998 4.120 0.000 0.000 0.305 22 V C 1.011 177.102 176.094 -0.005 0.000 1.053 22 V CA 1.354 63.667 62.300 0.021 0.000 1.186 22 V CB 0.007 31.853 31.823 0.038 0.000 0.895 22 V HN 0.939 nan 8.190 nan 0.000 0.490 23 D N 1.591 121.974 120.400 -0.028 0.000 2.981 23 D HA -0.149 4.491 4.640 0.000 0.000 0.203 23 D C -0.038 176.247 176.300 -0.025 0.000 1.049 23 D CA 1.037 55.020 54.000 -0.028 0.000 1.003 23 D CB -0.818 39.972 40.800 -0.016 0.000 1.085 23 D HN 0.737 nan 8.370 nan 0.000 0.432 24 D N 0.733 121.113 120.400 -0.033 0.000 2.417 24 D HA 0.240 4.880 4.640 0.000 0.000 0.250 24 D C -2.289 173.991 176.300 -0.033 0.000 1.166 24 D CA -0.911 53.067 54.000 -0.038 0.000 0.881 24 D CB 0.808 41.575 40.800 -0.055 0.000 1.164 24 D HN 0.185 nan 8.370 nan 0.000 0.467 25 P HA 0.220 nan 4.420 nan 0.000 0.276 25 P C -0.607 176.701 177.300 0.014 0.000 1.230 25 P CA -0.144 62.961 63.100 0.009 0.000 0.776 25 P CB 0.704 32.413 31.700 0.016 0.000 0.888 26 L N 2.881 124.144 121.223 0.067 0.000 2.370 26 L HA 0.564 4.904 4.340 0.000 0.000 0.266 26 L C -0.601 176.378 176.870 0.182 0.000 1.002 26 L CA -1.129 53.773 54.840 0.104 0.000 0.818 26 L CB 2.071 44.193 42.059 0.105 0.000 1.325 26 L HN 0.169 nan 8.230 nan 0.000 0.418 27 L N 3.261 124.613 121.223 0.215 0.000 2.356 27 L HA 0.455 4.795 4.340 0.000 0.000 0.264 27 L C -0.671 176.305 176.870 0.176 0.000 1.029 27 L CA -0.335 54.635 54.840 0.217 0.000 0.897 27 L CB 1.273 43.491 42.059 0.265 0.000 1.256 27 L HN 0.256 nan 8.230 nan 0.000 0.444 28 V N 5.622 125.601 119.914 0.109 0.000 2.508 28 V HA 0.199 4.320 4.120 0.000 0.000 0.281 28 V C 1.040 177.113 176.094 -0.034 0.000 1.041 28 V CA 0.052 62.327 62.300 -0.041 0.000 1.016 28 V CB 0.905 32.472 31.823 -0.426 0.000 0.984 28 V HN 0.800 nan 8.190 nan 0.000 0.478 29 E N 3.610 123.794 120.200 -0.026 0.000 2.201 29 E HA 0.194 4.544 4.350 0.000 0.000 0.193 29 E C -0.113 176.450 176.600 -0.062 0.000 0.957 29 E CA 0.158 56.544 56.400 -0.024 0.000 0.858 29 E CB 0.668 30.372 29.700 0.007 0.000 0.816 29 E HN 0.446 nan 8.360 nan 0.000 0.475 30 L N 0.446 121.618 121.223 -0.086 0.000 2.409 30 L HA 0.294 4.634 4.340 0.000 0.000 0.262 30 L C -1.778 175.015 176.870 -0.128 0.000 0.992 30 L CA -0.438 54.348 54.840 -0.090 0.000 0.817 30 L CB 2.182 44.217 42.059 -0.040 0.000 1.350 30 L HN -0.211 nan 8.230 nan 0.000 0.411 31 Q N 3.922 123.654 119.800 -0.113 0.000 2.674 31 Q HA 0.669 5.009 4.340 0.000 0.000 0.249 31 Q C -0.285 175.727 176.000 0.020 0.000 1.011 31 Q CA -0.615 55.170 55.803 -0.029 0.000 0.734 31 Q CB 1.551 30.169 28.738 -0.200 0.000 1.201 31 Q HN 0.864 nan 8.270 nan 0.000 0.498 32 A N 1.423 124.274 122.820 0.051 0.000 2.475 32 A HA 0.015 4.335 4.320 0.000 0.000 0.239 32 A C 0.915 178.470 177.584 -0.048 0.000 1.087 32 A CA -0.017 52.026 52.037 0.011 0.000 0.779 32 A CB 0.351 19.375 19.000 0.041 0.000 1.036 32 A HN 0.744 nan 8.150 nan 0.000 0.506 33 E N 0.419 120.578 120.200 -0.069 0.000 2.516 33 E HA -0.067 4.283 4.350 0.000 0.000 0.199 33 E C 0.211 176.739 176.600 -0.120 0.000 1.069 33 E CA 1.071 57.384 56.400 -0.145 0.000 0.876 33 E CB -0.210 29.444 29.700 -0.077 0.000 0.843 33 E HN 0.673 nan 8.360 nan 0.000 0.530 34 D N -0.414 120.015 120.400 0.049 0.000 2.342 34 D HA -0.071 4.569 4.640 0.000 0.000 0.221 34 D C -0.461 176.138 176.300 0.500 0.000 1.101 34 D CA -0.906 53.266 54.000 0.286 0.000 0.837 34 D CB -0.700 40.256 40.800 0.260 0.000 0.938 34 D HN 0.210 nan 8.370 nan 0.000 0.508 35 Y N -2.292 118.068 120.300 0.100 0.000 4.032 35 Y HA -0.206 4.344 4.550 -0.000 0.000 0.230 35 Y C -0.663 175.069 175.900 -0.281 0.000 1.202 35 Y CA -0.007 58.046 58.100 -0.078 0.000 1.878 35 Y CB -2.480 35.928 38.460 -0.087 0.000 1.586 35 Y HN 0.116 nan 8.280 nan 0.000 0.673 36 W N -0.253 120.955 121.300 -0.153 0.000 2.666 36 W HA 0.668 5.328 4.660 0.000 0.000 0.334 36 W C -0.424 175.949 176.519 -0.244 0.000 1.051 36 W CA -0.932 56.241 57.345 -0.286 0.000 1.224 36 W CB 0.748 30.106 29.460 -0.169 0.000 1.405 36 W HN -0.195 nan 8.180 nan 0.000 0.513 37 Y N 1.378 121.420 120.300 -0.431 0.000 2.387 37 Y HA 0.369 4.919 4.550 0.000 0.000 0.336 37 Y C 0.286 175.945 175.900 -0.403 0.000 1.067 37 Y CA -2.189 55.590 58.100 -0.535 0.000 1.114 37 Y CB 1.196 39.107 38.460 -0.914 0.000 1.208 37 Y HN 0.316 nan 8.280 nan 0.000 0.458 38 E N 1.624 121.808 120.200 -0.027 0.000 2.156 38 E HA 0.740 5.090 4.350 0.000 0.000 0.279 38 E C -0.893 175.751 176.600 0.073 0.000 0.965 38 E CA -0.594 55.827 56.400 0.034 0.000 0.789 38 E CB 1.590 31.307 29.700 0.028 0.000 1.098 38 E HN 0.726 nan 8.360 nan 0.000 0.397 39 A N 2.971 125.902 122.820 0.186 0.000 2.568 39 A HA 0.513 4.833 4.320 0.000 0.000 0.291 39 A C -2.117 175.636 177.584 0.281 0.000 1.159 39 A CA -0.659 51.522 52.037 0.240 0.000 0.679 39 A CB 1.073 20.286 19.000 0.355 0.000 1.285 39 A HN 0.586 nan 8.150 nan 0.000 0.428 40 Y N 1.904 122.280 120.300 0.126 0.000 2.341 40 Y HA 0.541 5.091 4.550 0.000 0.000 0.338 40 Y C 0.089 176.046 175.900 0.094 0.000 0.965 40 Y CA -0.928 57.230 58.100 0.097 0.000 1.108 40 Y CB 1.153 39.654 38.460 0.068 0.000 1.180 40 Y HN 0.823 nan 8.280 nan 0.000 0.458 44 T N -2.190 112.293 114.554 -0.120 0.000 3.014 44 T HA 0.241 4.591 4.350 0.000 0.000 0.263 44 T C 1.459 176.106 174.700 -0.090 0.000 1.078 44 T CA 1.309 63.360 62.100 -0.082 0.000 1.135 44 T CB 0.625 69.454 68.868 -0.065 0.000 0.895 44 T HN 0.678 nan 8.240 nan 0.000 0.480 45 G N 1.359 110.013 108.800 -0.244 0.000 2.176 45 G HA2 -0.040 3.920 3.960 0.000 0.000 0.253 45 G HA3 -0.040 3.920 3.960 0.000 0.000 0.253 45 G C 0.324 175.222 174.900 -0.004 0.000 0.979 45 G CA 0.049 45.059 45.100 -0.149 0.000 0.641 45 G HN 1.156 nan 8.290 nan 0.000 0.530 46 A N -0.261 122.507 122.820 -0.087 0.000 2.313 46 A HA 0.844 5.164 4.320 0.000 0.000 0.261 46 A C 0.653 178.294 177.584 0.095 0.000 1.090 46 A CA 0.077 52.137 52.037 0.039 0.000 0.807 46 A CB 0.554 19.570 19.000 0.028 0.000 1.055 46 A HN 0.497 nan 8.150 nan 0.000 0.492 47 R N -0.654 119.939 120.500 0.155 0.000 2.686 47 R HA 0.640 4.980 4.340 0.000 0.000 0.283 47 R C -0.148 176.249 176.300 0.162 0.000 0.978 47 R CA 0.063 56.278 56.100 0.191 0.000 0.897 47 R CB 2.462 32.886 30.300 0.207 0.000 1.192 47 R HN 1.237 nan 8.270 nan 0.000 0.457 48 G N 0.524 109.439 108.800 0.191 0.000 2.321 48 G HA2 0.328 4.289 3.960 0.000 0.000 0.296 48 G HA3 0.328 4.289 3.960 0.000 0.000 0.296 48 G C -1.404 173.643 174.900 0.246 0.000 1.287 48 G CA -0.400 44.816 45.100 0.193 0.000 0.846 48 G HN 0.468 nan 8.290 nan 0.000 0.508 49 V N -1.467 118.601 119.914 0.256 0.000 2.850 49 V HA 0.993 5.113 4.120 0.000 0.000 0.315 49 V C -0.352 176.037 176.094 0.492 0.000 1.064 49 V CA -0.847 61.618 62.300 0.275 0.000 0.979 49 V CB 1.066 32.995 31.823 0.177 0.000 1.039 49 V HN 1.784 nan 8.190 nan 0.000 0.452 50 F N -0.031 120.087 119.950 0.281 0.000 2.668 50 F HA 0.929 5.456 4.527 -0.000 0.000 0.309 50 F C -3.304 172.165 175.800 -0.552 0.000 1.117 50 F CA -2.945 54.938 58.000 -0.195 0.000 0.951 50 F CB 0.969 39.753 39.000 -0.360 0.000 1.323 50 F HN 0.336 nan 8.300 nan 0.000 0.451 51 P HA 0.198 nan 4.420 nan 0.000 0.267 51 P C 0.354 177.303 177.300 -0.584 0.000 1.205 51 P CA 0.568 63.025 63.100 -1.071 0.000 0.765 51 P CB 1.169 32.291 31.700 -0.963 0.000 0.828 52 A N 3.371 125.686 122.820 -0.842 0.000 1.958 52 A HA -0.254 4.066 4.320 0.000 0.000 0.221 52 A C 1.369 178.639 177.584 -0.523 0.000 1.178 52 A CA 1.783 53.113 52.037 -1.179 0.000 0.642 52 A CB -1.799 16.453 19.000 -1.248 0.000 0.816 52 A HN 0.600 nan 8.150 nan 0.000 0.453 53 Y N -2.608 117.638 120.300 -0.091 0.000 2.578 53 Y HA -0.021 4.529 4.550 -0.000 0.000 0.297 53 Y C 1.286 177.290 175.900 0.173 0.000 1.176 53 Y CA 0.456 58.601 58.100 0.075 0.000 1.315 53 Y CB -0.327 38.176 38.460 0.072 0.000 1.031 53 Y HN 0.421 nan 8.280 nan 0.000 0.524 54 Y N -0.358 120.015 120.300 0.123 0.000 2.490 54 Y HA 0.433 4.983 4.550 0.000 0.000 0.281 54 Y C 0.926 176.787 175.900 -0.065 0.000 1.174 54 Y CA -0.405 57.744 58.100 0.082 0.000 1.295 54 Y CB -0.136 38.324 38.460 -0.001 0.000 1.062 54 Y HN -0.023 nan 8.280 nan 0.000 0.522 55 A N 0.102 123.018 122.820 0.161 0.000 2.594 55 A HA 0.768 5.088 4.320 0.000 0.000 0.291 55 A C -1.053 176.639 177.584 0.180 0.000 1.105 55 A CA -0.777 51.342 52.037 0.137 0.000 0.694 55 A CB 1.129 20.301 19.000 0.287 0.000 1.291 55 A HN 0.168 nan 8.150 nan 0.000 0.410 56 I N -1.868 118.782 120.570 0.133 0.000 2.740 56 I HA 0.702 4.872 4.170 0.000 0.000 0.303 56 I C -0.162 175.979 176.117 0.041 0.000 1.044 56 I CA -0.659 60.694 61.300 0.087 0.000 1.064 56 I CB 1.910 39.904 38.000 -0.010 0.000 1.249 56 I HN 0.715 nan 8.210 nan 0.000 0.433 57 E N 3.054 123.188 120.200 -0.110 0.000 2.313 57 E HA 0.467 4.817 4.350 0.000 0.000 0.276 57 E C -0.610 175.849 176.600 -0.235 0.000 1.031 57 E CA -0.682 55.451 56.400 -0.444 0.000 0.857 57 E CB 1.662 31.129 29.700 -0.388 0.000 1.040 57 E HN 0.593 nan 8.360 nan 0.000 0.408 58 V N 0.000 119.774 119.914 -0.234 0.000 2.409 58 V HA 0.000 4.120 4.120 0.000 0.000 0.244 58 V CA 0.000 62.230 62.300 -0.116 0.000 1.235 58 V CB 0.000 31.783 31.823 -0.067 0.000 1.184 58 V HN 0.000 nan 8.190 nan 0.000 0.556