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 2zqp_1_E DATA FIRST_RESID 12 DATA SEQUENCE ARAELARVTW PTREQVVEGT QAILLFTLAF MVILGLYDTV FRFLIG 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.587 177.584 0.006 0.000 1.274 12 A CA 0.000 52.039 52.037 0.004 0.000 0.836 12 A CB 0.000 19.002 19.000 0.003 0.000 0.831 13 R N 1.097 121.602 120.500 0.008 0.000 2.747 13 R HA 0.530 4.869 4.340 -0.000 0.000 0.200 13 R C 0.085 176.393 176.300 0.014 0.000 1.438 13 R CA -0.002 56.104 56.100 0.011 0.000 1.334 13 R CB -0.370 29.935 30.300 0.009 0.000 1.523 13 R HN 1.537 nan 8.270 nan 0.000 0.741 14 A N 1.520 124.350 122.820 0.016 0.000 2.608 14 A HA -0.065 4.255 4.320 -0.000 0.000 0.239 14 A C -0.049 177.552 177.584 0.028 0.000 1.018 14 A CA 0.665 52.715 52.037 0.022 0.000 0.766 14 A CB 0.040 19.055 19.000 0.024 0.000 0.928 14 A HN 0.657 nan 8.150 nan 0.000 0.512 15 E N 1.435 121.652 120.200 0.029 0.000 2.200 15 E HA 0.361 4.711 4.350 -0.000 0.000 0.283 15 E C -0.270 176.359 176.600 0.048 0.000 1.015 15 E CA -0.344 56.076 56.400 0.033 0.000 0.819 15 E CB 0.975 30.689 29.700 0.024 0.000 1.081 15 E HN 0.591 nan 8.360 nan 0.000 0.397 16 L N 3.359 124.619 121.223 0.063 0.000 2.697 16 L HA 0.102 4.442 4.340 -0.000 0.000 0.239 16 L C 0.911 177.826 176.870 0.075 0.000 1.430 16 L CA -0.409 54.488 54.840 0.096 0.000 1.193 16 L CB -1.049 41.083 42.059 0.122 0.000 1.516 16 L HN 0.590 nan 8.230 nan 0.000 0.439 17 A N 1.325 124.180 122.820 0.058 0.000 2.618 17 A HA 0.049 4.368 4.320 -0.000 0.000 0.199 17 A C 2.052 179.664 177.584 0.047 0.000 1.666 17 A CA 0.298 52.359 52.037 0.041 0.000 0.621 17 A CB -0.219 18.799 19.000 0.030 0.000 1.172 17 A HN 0.477 nan 8.150 nan 0.000 0.489 18 R N -0.394 120.131 120.500 0.042 0.000 2.341 18 R HA 0.033 4.372 4.340 -0.000 0.000 0.213 18 R C -0.031 176.308 176.300 0.064 0.000 1.082 18 R CA 0.101 56.227 56.100 0.043 0.000 1.017 18 R CB -0.712 29.606 30.300 0.031 0.000 0.860 18 R HN 0.348 nan 8.270 nan 0.000 0.473 19 V N 1.490 121.455 119.914 0.086 0.000 2.752 19 V HA -0.082 4.038 4.120 -0.000 0.000 0.306 19 V C 0.478 176.696 176.094 0.207 0.000 1.099 19 V CA 0.940 63.326 62.300 0.143 0.000 1.240 19 V CB 0.867 32.801 31.823 0.186 0.000 0.887 19 V HN 0.238 nan 8.190 nan 0.000 0.499 20 T N 3.634 118.354 114.554 0.277 0.000 2.889 20 T HA 0.518 4.867 4.350 -0.000 0.000 0.315 20 T C -1.622 173.413 174.700 0.558 0.000 1.291 20 T CA -0.507 61.810 62.100 0.362 0.000 1.028 20 T CB 1.404 70.373 68.868 0.168 0.000 1.235 20 T HN 0.559 nan 8.240 nan 0.000 0.491 21 W N 2.608 123.907 121.300 -0.002 0.000 2.475 21 W HA 0.432 5.092 4.660 -0.000 0.000 0.320 21 W C -1.972 174.546 176.519 -0.002 0.000 1.022 21 W CA -2.853 54.490 57.345 -0.003 0.000 1.240 21 W CB 0.089 29.547 29.460 -0.003 0.000 1.328 21 W HN 0.427 nan 8.180 nan 0.000 0.439 22 P HA -0.077 nan 4.420 nan 0.000 0.236 22 P C 0.346 177.719 177.300 0.121 0.000 1.172 22 P CA 1.050 64.219 63.100 0.116 0.000 0.759 22 P CB 0.055 31.798 31.700 0.071 0.000 0.843 23 T N -2.140 112.530 114.554 0.193 0.000 2.864 23 T HA 0.592 4.942 4.350 -0.000 0.000 0.299 23 T C 0.459 175.277 174.700 0.197 0.000 1.011 23 T CA -0.816 61.389 62.100 0.174 0.000 0.975 23 T CB 1.801 70.770 68.868 0.169 0.000 0.962 23 T HN 0.215 nan 8.240 nan 0.000 0.448 24 R N 1.849 122.400 120.500 0.084 0.000 2.599 24 R HA 0.198 4.537 4.340 -0.000 0.000 0.248 24 R C 0.691 176.989 176.300 -0.003 0.000 0.970 24 R CA -0.084 56.021 56.100 0.008 0.000 1.188 24 R CB 0.048 30.294 30.300 -0.090 0.000 1.736 24 R HN 0.566 nan 8.270 nan 0.000 0.504 25 E N 1.446 121.654 120.200 0.012 0.000 2.251 25 E HA 0.063 4.412 4.350 -0.000 0.000 0.194 25 E C 1.387 177.998 176.600 0.018 0.000 0.964 25 E CA -0.043 56.361 56.400 0.007 0.000 0.868 25 E CB 0.034 29.738 29.700 0.005 0.000 0.828 25 E HN 0.235 nan 8.360 nan 0.000 0.481 26 Q N 1.329 121.147 119.800 0.030 0.000 2.576 26 Q HA -0.094 4.246 4.340 -0.000 0.000 0.218 26 Q C 1.860 177.880 176.000 0.034 0.000 0.983 26 Q CA 0.295 56.117 55.803 0.033 0.000 0.920 26 Q CB -0.197 28.565 28.738 0.040 0.000 0.973 26 Q HN 0.184 nan 8.270 nan 0.000 0.528 27 V N -0.146 119.787 119.914 0.032 0.000 2.220 27 V HA -0.394 3.725 4.120 -0.000 0.000 0.250 27 V C 2.214 178.324 176.094 0.027 0.000 1.053 27 V CA 2.355 64.674 62.300 0.032 0.000 1.019 27 V CB -1.229 30.608 31.823 0.023 0.000 0.646 27 V HN 0.267 nan 8.190 nan 0.000 0.455 28 V N -0.567 119.360 119.914 0.021 0.000 2.219 28 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 28 V C 2.493 178.601 176.094 0.024 0.000 1.053 28 V CA 2.384 64.696 62.300 0.020 0.000 1.009 28 V CB -0.996 30.836 31.823 0.016 0.000 0.636 28 V HN 0.589 nan 8.190 nan 0.000 0.445 29 E N 1.006 121.221 120.200 0.024 0.000 2.114 29 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 29 E C 2.265 178.884 176.600 0.032 0.000 1.008 29 E CA 2.062 58.478 56.400 0.028 0.000 0.810 29 E CB -0.603 29.112 29.700 0.026 0.000 0.739 29 E HN 0.643 nan 8.360 nan 0.000 0.456 30 G N -0.483 108.336 108.800 0.031 0.000 2.403 30 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 30 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 30 G C 1.657 176.574 174.900 0.028 0.000 1.154 30 G CA 1.204 46.322 45.100 0.031 0.000 0.784 30 G HN 0.262 nan 8.290 nan 0.000 0.538 31 T N 1.067 115.637 114.554 0.028 0.000 2.746 31 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 31 T C 2.240 176.960 174.700 0.033 0.000 1.039 31 T CA 1.355 63.470 62.100 0.026 0.000 1.142 31 T CB -0.204 68.679 68.868 0.024 0.000 0.866 31 T HN 0.341 nan 8.240 nan 0.000 0.444 32 Q N 0.135 119.956 119.800 0.036 0.000 2.515 32 Q HA 0.289 4.628 4.340 -0.000 0.000 0.214 32 Q C 1.938 177.973 176.000 0.059 0.000 0.971 32 Q CA 0.453 56.282 55.803 0.042 0.000 0.952 32 Q CB -0.005 28.754 28.738 0.035 0.000 0.999 32 Q HN 0.541 nan 8.270 nan 0.000 0.524 33 A N -0.261 122.599 122.820 0.066 0.000 2.127 33 A HA 0.135 4.455 4.320 -0.000 0.000 0.204 33 A C 1.551 179.207 177.584 0.119 0.000 1.243 33 A CA -0.101 51.995 52.037 0.100 0.000 0.887 33 A CB 0.207 19.258 19.000 0.085 0.000 0.933 33 A HN 0.289 nan 8.150 nan 0.000 0.479 34 I N -0.148 120.455 120.570 0.056 0.000 3.444 34 I HA -0.028 4.142 4.170 -0.000 0.000 0.287 34 I C 1.916 178.073 176.117 0.067 0.000 1.302 34 I CA 0.433 61.746 61.300 0.021 0.000 1.368 34 I CB 0.064 38.051 38.000 -0.021 0.000 1.048 34 I HN 0.356 nan 8.210 nan 0.000 0.487 35 L N 0.207 121.483 121.223 0.088 0.000 2.347 35 L HA 0.168 4.508 4.340 -0.000 0.000 0.196 35 L C 1.804 178.743 176.870 0.115 0.000 1.072 35 L CA 1.273 56.165 54.840 0.086 0.000 0.817 35 L CB -0.178 41.916 42.059 0.057 0.000 1.029 35 L HN 0.075 nan 8.230 nan 0.000 0.478 36 L N -0.935 120.358 121.223 0.117 0.000 2.610 36 L HA 0.024 4.364 4.340 -0.000 0.000 0.232 36 L C 1.810 178.763 176.870 0.139 0.000 1.149 36 L CA 0.941 55.842 54.840 0.101 0.000 0.872 36 L CB -0.397 41.703 42.059 0.067 0.000 0.992 36 L HN 0.349 nan 8.230 nan 0.000 0.447 37 F N -0.728 119.256 119.950 0.057 0.000 2.187 37 F HA -0.149 4.378 4.527 -0.001 0.000 0.295 37 F C 2.413 178.294 175.800 0.135 0.000 1.091 37 F CA 1.578 59.633 58.000 0.091 0.000 1.308 37 F CB 0.058 39.103 39.000 0.075 0.000 1.030 37 F HN 0.226 nan 8.300 nan 0.000 0.487 38 T N -1.841 112.951 114.554 0.397 0.000 3.051 38 T HA -0.001 4.349 4.350 -0.000 0.000 0.255 38 T C 1.302 176.109 174.700 0.178 0.000 1.085 38 T CA 0.351 62.626 62.100 0.292 0.000 1.109 38 T CB -0.337 68.638 68.868 0.179 0.000 0.921 38 T HN 0.182 nan 8.240 nan 0.000 0.488 39 L N 1.264 122.563 121.223 0.127 0.000 2.682 39 L HA 0.668 5.008 4.340 -0.000 0.000 0.240 39 L C 1.144 178.039 176.870 0.042 0.000 1.178 39 L CA 0.102 54.985 54.840 0.071 0.000 0.970 39 L CB -0.597 41.492 42.059 0.051 0.000 1.179 39 L HN 0.407 nan 8.230 nan 0.000 0.435 40 A N -2.331 120.522 122.820 0.054 0.000 2.538 40 A HA 0.249 4.569 4.320 -0.000 0.000 0.276 40 A C 0.600 178.155 177.584 -0.049 0.000 0.908 40 A CA -0.262 51.757 52.037 -0.031 0.000 1.042 40 A CB -0.514 18.437 19.000 -0.083 0.000 1.218 40 A HN 0.335 nan 8.150 nan 0.000 0.517 41 F N -0.500 119.412 119.950 -0.063 0.000 2.537 41 F HA 0.265 4.792 4.527 -0.001 0.000 0.275 41 F C 2.086 177.851 175.800 -0.058 0.000 0.947 41 F CA 1.127 59.100 58.000 -0.044 0.000 1.238 41 F CB 0.023 39.047 39.000 0.040 0.000 1.071 41 F HN 0.129 nan 8.300 nan 0.000 0.749 42 M N -0.382 119.340 119.600 0.204 0.000 2.108 42 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 42 M C 1.931 178.199 176.300 -0.052 0.000 1.066 42 M CA 1.537 56.888 55.300 0.085 0.000 1.107 42 M CB -0.694 31.944 32.600 0.064 0.000 1.356 42 M HN 0.026 nan 8.290 nan 0.000 0.406 43 V N 0.537 120.404 119.914 -0.079 0.000 2.358 43 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 43 V C 2.226 178.149 176.094 -0.285 0.000 1.047 43 V CA 1.693 63.905 62.300 -0.146 0.000 1.035 43 V CB -0.505 31.256 31.823 -0.104 0.000 0.658 43 V HN 0.406 nan 8.190 nan 0.000 0.452 44 I N -0.533 119.839 120.570 -0.331 0.000 2.226 44 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 44 I C 2.246 177.712 176.117 -1.086 0.000 1.100 44 I CA 1.606 62.568 61.300 -0.563 0.000 1.374 44 I CB -0.122 37.598 38.000 -0.467 0.000 1.057 44 I HN 0.261 nan 8.210 nan 0.000 0.413 45 L N -0.220 120.644 121.223 -0.597 0.000 2.093 45 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 45 L C 2.456 179.083 176.870 -0.405 0.000 1.085 45 L CA 1.444 56.044 54.840 -0.400 0.000 0.755 45 L CB -0.913 41.181 42.059 0.059 0.000 0.904 45 L HN 0.300 nan 8.230 nan 0.000 0.435 46 G N -0.509 108.095 108.800 -0.327 0.000 2.650 46 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.214 46 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.214 46 G C 1.493 176.214 174.900 -0.300 0.000 1.136 46 G CA 0.011 44.972 45.100 -0.231 0.000 0.789 46 G HN 0.222 nan 8.290 nan 0.000 0.536 47 L N -0.748 120.196 121.223 -0.465 0.000 2.395 47 L HA 0.237 4.577 4.340 -0.000 0.000 0.218 47 L C 2.227 178.887 176.870 -0.349 0.000 1.130 47 L CA 0.928 55.543 54.840 -0.374 0.000 0.826 47 L CB -0.244 41.594 42.059 -0.367 0.000 0.941 47 L HN 0.404 nan 8.230 nan 0.000 0.451 48 Y N -0.832 119.237 120.300 -0.385 0.000 2.163 48 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 48 Y C 2.309 177.417 175.900 -1.320 0.000 1.112 48 Y CA 0.329 57.909 58.100 -0.868 0.000 1.104 48 Y CB -0.400 37.845 38.460 -0.358 0.000 1.016 48 Y HN 0.154 nan 8.280 nan 0.000 0.497 49 D N -0.066 120.118 120.400 -0.359 0.000 2.158 49 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 49 D C 1.906 178.094 176.300 -0.186 0.000 0.995 49 D CA 1.983 55.914 54.000 -0.115 0.000 0.846 49 D CB -0.734 40.072 40.800 0.010 0.000 0.941 49 D HN 0.358 nan 8.370 nan 0.000 0.456 50 T N 0.661 115.064 114.554 -0.251 0.000 2.821 50 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 50 T C 2.294 176.830 174.700 -0.273 0.000 1.046 50 T CA 0.560 62.503 62.100 -0.262 0.000 1.139 50 T CB -0.191 68.538 68.868 -0.231 0.000 0.871 50 T HN 0.023 nan 8.240 nan 0.000 0.454 51 V N 0.795 120.557 119.914 -0.254 0.000 2.649 51 V HA 0.069 4.188 4.120 -0.000 0.000 0.248 51 V C 1.493 177.610 176.094 0.039 0.000 1.054 51 V CA 1.000 63.260 62.300 -0.066 0.000 1.073 51 V CB -0.756 31.033 31.823 -0.057 0.000 0.699 51 V HN 0.553 nan 8.190 nan 0.000 0.463 52 F N -0.025 119.967 119.950 0.071 0.000 2.716 52 F HA 0.184 4.711 4.527 0.000 0.000 0.301 52 F C 2.069 177.881 175.800 0.020 0.000 1.210 52 F CA 0.192 58.222 58.000 0.050 0.000 1.422 52 F CB -0.166 38.861 39.000 0.044 0.000 1.073 52 F HN 0.015 nan 8.300 nan 0.000 0.525 53 R N -1.303 119.252 120.500 0.092 0.000 2.576 53 R HA 0.101 4.441 4.340 -0.000 0.000 0.237 53 R C 1.453 177.740 176.300 -0.021 0.000 0.917 53 R CA 0.078 56.169 56.100 -0.015 0.000 1.002 53 R CB -0.001 30.214 30.300 -0.142 0.000 1.428 53 R HN 0.138 nan 8.270 nan 0.000 0.603 54 F N 1.358 121.332 119.950 0.040 0.000 2.098 54 F HA 0.025 4.552 4.527 -0.000 0.000 0.294 54 F C 1.997 177.820 175.800 0.037 0.000 1.107 54 F CA 1.146 59.163 58.000 0.028 0.000 1.234 54 F CB -0.411 38.599 39.000 0.016 0.000 1.002 54 F HN -0.070 nan 8.300 nan 0.000 0.472 55 L N 0.158 121.535 121.223 0.258 0.000 1.994 55 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 55 L C 2.468 179.409 176.870 0.118 0.000 1.071 55 L CA 1.620 56.555 54.840 0.158 0.000 0.745 55 L CB -0.892 41.248 42.059 0.135 0.000 0.892 55 L HN 0.168 nan 8.230 nan 0.000 0.431 56 I N -1.693 118.944 120.570 0.111 0.000 2.208 56 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 56 I C 1.614 177.772 176.117 0.069 0.000 1.097 56 I CA 1.071 62.416 61.300 0.077 0.000 1.363 56 I CB -1.439 36.601 38.000 0.067 0.000 1.051 56 I HN 0.108 nan 8.210 nan 0.000 0.413 57 G N 0.000 108.849 108.800 0.081 0.000 5.446 57 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 57 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 57 G CA 0.000 45.144 45.100 0.073 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925