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 2eij_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.576 177.584 -0.013 0.000 1.274 6 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 6 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 7 P HA 0.361 nan 4.420 nan 0.000 0.267 7 P C -0.651 176.619 177.300 -0.050 0.000 1.209 7 P CA 0.296 63.370 63.100 -0.043 0.000 0.763 7 P CB 0.669 32.326 31.700 -0.071 0.000 0.816 8 D N 1.457 121.836 120.400 -0.035 0.000 2.478 8 D HA -0.006 4.634 4.640 -0.000 0.000 0.274 8 D C 1.016 177.272 176.300 -0.074 0.000 1.234 8 D CA -0.711 53.269 54.000 -0.034 0.000 1.069 8 D CB -0.083 40.707 40.800 -0.017 0.000 1.113 8 D HN 0.280 nan 8.370 nan 0.000 0.571 9 F N 0.141 119.947 119.950 -0.239 0.000 2.126 9 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 9 F C 2.292 177.997 175.800 -0.159 0.000 1.096 9 F CA 1.754 59.654 58.000 -0.167 0.000 1.255 9 F CB -0.057 38.812 39.000 -0.219 0.000 0.997 9 F HN 0.259 nan 8.300 nan 0.000 0.479 10 H N -0.360 118.899 119.070 0.316 0.000 2.389 10 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 10 H C 1.788 177.125 175.328 0.015 0.000 1.081 10 H CA 1.464 57.631 56.048 0.198 0.000 1.345 10 H CB -0.765 29.105 29.762 0.179 0.000 1.393 10 H HN 0.349 nan 8.280 nan 0.000 0.520 11 D N 1.160 121.576 120.400 0.026 0.000 2.123 11 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 11 D C 2.086 178.278 176.300 -0.179 0.000 0.976 11 D CA 0.838 54.808 54.000 -0.049 0.000 0.831 11 D CB 0.093 40.862 40.800 -0.051 0.000 0.974 11 D HN 0.380 nan 8.370 nan 0.000 0.469 12 K N -0.291 119.892 120.400 -0.362 0.000 2.025 12 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 12 K C 1.569 177.706 176.600 -0.772 0.000 1.049 12 K CA 1.055 56.931 56.287 -0.685 0.000 0.933 12 K CB -0.051 31.765 32.500 -1.141 0.000 0.714 12 K HN 0.242 nan 8.250 nan 0.000 0.438 13 Y N -0.628 119.454 120.300 -0.363 0.000 2.445 13 Y HA 0.257 4.807 4.550 0.000 0.000 0.247 13 Y C 2.072 177.883 175.900 -0.149 0.000 1.129 13 Y CA -0.262 57.627 58.100 -0.352 0.000 1.251 13 Y CB -0.335 37.705 38.460 -0.700 0.000 1.176 13 Y HN 0.059 nan 8.280 nan 0.000 0.522 14 G N 1.452 110.290 108.800 0.063 0.000 2.599 14 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 14 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 14 G C 1.666 176.628 174.900 0.103 0.000 1.193 14 G CA 1.630 46.821 45.100 0.152 0.000 0.778 14 G HN 0.302 nan 8.290 nan 0.000 0.589 15 N N 1.258 119.991 118.700 0.056 0.000 2.104 15 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 15 N C 2.498 178.040 175.510 0.053 0.000 1.024 15 N CA 1.485 54.562 53.050 0.044 0.000 0.853 15 N CB -0.507 37.992 38.487 0.020 0.000 1.008 15 N HN 0.370 nan 8.380 nan 0.000 0.424 16 A N 0.878 123.734 122.820 0.059 0.000 1.873 16 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 16 A C 2.571 180.200 177.584 0.074 0.000 1.186 16 A CA 1.162 53.237 52.037 0.063 0.000 0.616 16 A CB -0.794 18.249 19.000 0.071 0.000 0.823 16 A HN 0.090 nan 8.150 nan 0.000 0.442 17 V N -0.062 119.913 119.914 0.101 0.000 2.332 17 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 17 V C 2.517 178.673 176.094 0.103 0.000 1.055 17 V CA 2.086 64.456 62.300 0.117 0.000 1.038 17 V CB -0.862 31.075 31.823 0.190 0.000 0.651 17 V HN 0.598 nan 8.190 nan 0.000 0.450 18 L N 0.756 122.037 121.223 0.096 0.000 1.994 18 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 18 L C 2.457 179.371 176.870 0.072 0.000 1.071 18 L CA 2.454 57.342 54.840 0.079 0.000 0.745 18 L CB -1.074 41.025 42.059 0.066 0.000 0.892 18 L HN 0.207 nan 8.230 nan 0.000 0.431 19 A N -0.741 122.118 122.820 0.065 0.000 1.858 19 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 19 A C 2.406 180.034 177.584 0.073 0.000 1.190 19 A CA 2.424 54.497 52.037 0.060 0.000 0.617 19 A CB -1.226 17.803 19.000 0.048 0.000 0.827 19 A HN 0.660 nan 8.150 nan 0.000 0.443 20 S N -0.550 115.194 115.700 0.074 0.000 2.428 20 S HA 0.080 4.550 4.470 -0.000 0.000 0.230 20 S C 1.965 176.645 174.600 0.134 0.000 1.014 20 S CA 1.027 59.279 58.200 0.086 0.000 0.957 20 S CB -0.881 62.349 63.200 0.051 0.000 0.784 20 S HN 0.680 nan 8.310 nan 0.000 0.499 21 G N 1.830 110.705 108.800 0.126 0.000 2.404 21 G HA2 0.083 4.043 3.960 -0.000 0.000 0.215 21 G HA3 0.083 4.043 3.960 -0.000 0.000 0.215 21 G C 1.668 176.683 174.900 0.191 0.000 1.174 21 G CA 0.700 45.903 45.100 0.171 0.000 0.780 21 G HN 0.710 nan 8.290 nan 0.000 0.537 22 A N 0.134 123.030 122.820 0.126 0.000 1.933 22 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 22 A C 2.517 180.165 177.584 0.106 0.000 1.175 22 A CA 2.457 54.551 52.037 0.096 0.000 0.628 22 A CB -0.884 18.153 19.000 0.062 0.000 0.814 22 A HN 0.302 nan 8.150 nan 0.000 0.444 23 T N -0.890 113.739 114.554 0.124 0.000 2.777 23 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 23 T C 1.612 176.415 174.700 0.171 0.000 1.040 23 T CA 1.480 63.653 62.100 0.123 0.000 1.141 23 T CB -0.372 68.561 68.868 0.108 0.000 0.868 23 T HN 0.496 nan 8.240 nan 0.000 0.444 24 F N 1.318 121.307 119.950 0.064 0.000 2.102 24 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 24 F C 2.611 178.483 175.800 0.121 0.000 1.105 24 F CA 0.675 58.719 58.000 0.073 0.000 1.239 24 F CB -1.069 37.969 39.000 0.064 0.000 0.991 24 F HN 0.225 nan 8.300 nan 0.000 0.474 25 C N -0.049 119.276 119.300 0.041 0.000 2.413 25 C HA -0.165 4.295 4.460 -0.000 0.000 0.278 25 C C 2.804 177.842 174.990 0.080 0.000 1.224 25 C CA 1.691 60.718 59.018 0.015 0.000 1.732 25 C CB -1.321 26.477 27.740 0.097 0.000 2.050 25 C HN 0.401 nan 8.230 nan 0.000 0.463 26 V N 1.565 121.516 119.914 0.061 0.000 2.392 26 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 26 V C 2.806 178.951 176.094 0.085 0.000 1.059 26 V CA 2.244 64.586 62.300 0.071 0.000 1.051 26 V CB -1.359 30.491 31.823 0.045 0.000 0.658 26 V HN 0.725 nan 8.190 nan 0.000 0.455 27 A N -0.420 122.426 122.820 0.043 0.000 1.841 27 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 27 A C 2.462 180.061 177.584 0.024 0.000 1.195 27 A CA 2.073 54.132 52.037 0.037 0.000 0.611 27 A CB -0.885 18.134 19.000 0.032 0.000 0.835 27 A HN 0.338 nan 8.150 nan 0.000 0.443 28 V N -1.682 118.162 119.914 -0.117 0.000 2.515 28 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 28 V C 2.081 178.133 176.094 -0.070 0.000 1.058 28 V CA 1.917 64.122 62.300 -0.158 0.000 1.064 28 V CB -0.618 30.933 31.823 -0.454 0.000 0.675 28 V HN 0.729 nan 8.190 nan 0.000 0.461 29 W N -0.554 120.706 121.300 -0.067 0.000 2.409 29 W HA -0.033 4.627 4.660 -0.000 0.000 0.299 29 W C 2.461 179.000 176.519 0.033 0.000 1.203 29 W CA 1.767 59.108 57.345 -0.007 0.000 1.298 29 W CB -0.586 28.856 29.460 -0.030 0.000 1.127 29 W HN 0.034 nan 8.180 nan 0.000 0.528 30 V N -0.376 119.673 119.914 0.226 0.000 2.343 30 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 30 V C 1.828 178.001 176.094 0.133 0.000 1.051 30 V CA 2.030 64.419 62.300 0.148 0.000 1.036 30 V CB -1.134 30.754 31.823 0.109 0.000 0.654 30 V HN 0.272 nan 8.190 nan 0.000 0.451 31 Y N -0.078 120.236 120.300 0.023 0.000 2.114 31 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 31 Y C 2.617 178.521 175.900 0.006 0.000 1.143 31 Y CA 2.412 60.515 58.100 0.004 0.000 1.135 31 Y CB -0.157 38.287 38.460 -0.027 0.000 0.980 31 Y HN 0.147 nan 8.280 nan 0.000 0.499 32 M N 0.021 119.618 119.600 -0.004 0.000 2.108 32 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 32 M C 2.162 178.459 176.300 -0.005 0.000 1.066 32 M CA 2.183 57.422 55.300 -0.102 0.000 1.107 32 M CB -0.459 32.036 32.600 -0.174 0.000 1.356 32 M HN 0.472 nan 8.290 nan 0.000 0.406 33 A N -0.593 122.315 122.820 0.146 0.000 2.014 33 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 33 A C 1.915 179.680 177.584 0.302 0.000 1.163 33 A CA 2.016 54.274 52.037 0.368 0.000 0.652 33 A CB -0.730 18.405 19.000 0.226 0.000 0.808 33 A HN 0.711 nan 8.150 nan 0.000 0.449 34 T N -5.742 108.857 114.554 0.075 0.000 3.004 34 T HA 0.175 4.525 4.350 -0.000 0.000 0.266 34 T C 1.087 175.741 174.700 -0.076 0.000 0.986 34 T CA 0.082 62.203 62.100 0.035 0.000 0.902 34 T CB 0.296 69.175 68.868 0.018 0.000 1.118 34 T HN 0.233 nan 8.240 nan 0.000 0.522 35 Q N 0.943 120.586 119.800 -0.263 0.000 2.189 35 Q HA 0.422 4.762 4.340 -0.000 0.000 0.223 35 Q C 1.449 177.229 176.000 -0.366 0.000 0.828 35 Q CA 0.172 55.755 55.803 -0.367 0.000 0.967 35 Q CB 0.984 29.334 28.738 -0.647 0.000 1.139 35 Q HN 0.849 nan 8.270 nan 0.000 0.497 36 I N -4.515 115.874 120.570 -0.301 0.000 4.009 36 I HA 0.518 4.688 4.170 -0.000 0.000 0.331 36 I C 0.716 176.755 176.117 -0.131 0.000 1.462 36 I CA 0.168 61.344 61.300 -0.206 0.000 1.117 36 I CB 0.539 38.417 38.000 -0.204 0.000 1.091 36 I HN 0.059 nan 8.210 nan 0.000 0.410 37 G N 2.378 111.112 108.800 -0.110 0.000 2.137 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.237 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.237 37 G C 0.020 174.836 174.900 -0.139 0.000 1.002 37 G CA -0.056 44.987 45.100 -0.095 0.000 0.702 37 G HN 0.476 nan 8.290 nan 0.000 0.515 38 I N 0.725 121.179 120.570 -0.192 0.000 2.471 38 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 38 I C 0.659 176.512 176.117 -0.441 0.000 1.079 38 I CA -0.256 60.817 61.300 -0.378 0.000 1.398 38 I CB 1.082 38.757 38.000 -0.541 0.000 1.403 38 I HN 0.150 nan 8.210 nan 0.000 0.530 39 E N 5.994 125.958 120.200 -0.393 0.000 2.044 39 E HA 0.098 4.448 4.350 -0.000 0.000 0.282 39 E C -0.198 176.210 176.600 -0.320 0.000 1.031 39 E CA -0.101 56.148 56.400 -0.251 0.000 0.824 39 E CB 0.413 30.031 29.700 -0.137 0.000 1.076 39 E HN 0.378 nan 8.360 nan 0.000 0.395 40 W N 3.121 124.415 121.300 -0.010 0.000 2.658 40 W HA 0.099 4.759 4.660 0.000 0.000 0.263 40 W C 0.525 177.042 176.519 -0.004 0.000 1.274 40 W CA 0.031 57.374 57.345 -0.004 0.000 1.343 40 W CB 0.007 29.466 29.460 -0.001 0.000 1.106 40 W HN 0.607 nan 8.180 nan 0.000 0.615 41 N N 0.711 119.508 118.700 0.162 0.000 2.667 41 N HA -0.143 4.597 4.740 -0.000 0.000 0.263 41 N C -2.129 173.445 175.510 0.107 0.000 1.038 41 N CA 0.535 53.642 53.050 0.096 0.000 0.749 41 N CB -0.659 37.857 38.487 0.048 0.000 0.892 41 N HN 0.040 nan 8.380 nan 0.000 0.546 42 P HA 0.145 nan 4.420 nan 0.000 0.275 42 P C -0.183 177.144 177.300 0.046 0.000 1.266 42 P CA -0.495 62.652 63.100 0.077 0.000 0.793 42 P CB 0.683 32.423 31.700 0.066 0.000 1.074 43 S N 0.331 116.049 115.700 0.030 0.000 2.549 43 S HA 0.094 4.564 4.470 -0.000 0.000 0.286 43 S C -1.496 173.114 174.600 0.017 0.000 1.314 43 S CA -0.886 57.325 58.200 0.019 0.000 1.062 43 S CB -0.350 62.857 63.200 0.011 0.000 0.865 43 S HN 0.220 nan 8.310 nan 0.000 0.498 44 P HA 0.035 nan 4.420 nan 0.000 0.225 44 P C -0.191 177.115 177.300 0.011 0.000 1.156 44 P CA 0.187 63.294 63.100 0.013 0.000 0.787 44 P CB 0.020 31.726 31.700 0.009 0.000 0.802 45 V N 0.724 120.643 119.914 0.008 0.000 2.539 45 V HA 0.109 4.229 4.120 -0.000 0.000 0.300 45 V C 1.801 177.899 176.094 0.007 0.000 1.019 45 V CA 1.835 64.139 62.300 0.007 0.000 1.160 45 V CB -0.824 31.001 31.823 0.004 0.000 0.901 45 V HN 0.565 nan 8.190 nan 0.000 0.481 46 G N 5.164 113.968 108.800 0.007 0.000 2.212 46 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.266 46 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.266 46 G C 0.850 175.755 174.900 0.008 0.000 0.978 46 G CA 0.963 46.067 45.100 0.006 0.000 0.632 46 G HN 0.927 nan 8.290 nan 0.000 0.537 47 R N -1.418 119.088 120.500 0.010 0.000 2.383 47 R HA 0.610 4.950 4.340 -0.000 0.000 0.205 47 R C 0.610 176.919 176.300 0.015 0.000 0.875 47 R CA 0.412 56.520 56.100 0.012 0.000 1.039 47 R CB 0.393 30.701 30.300 0.013 0.000 1.267 47 R HN 0.357 nan 8.270 nan 0.000 0.635 48 V N 2.077 122.001 119.914 0.016 0.000 2.539 48 V HA 0.335 4.455 4.120 -0.000 0.000 0.292 48 V C -0.389 175.717 176.094 0.021 0.000 1.045 48 V CA -0.515 61.797 62.300 0.019 0.000 0.945 48 V CB 1.807 33.641 31.823 0.019 0.000 0.993 48 V HN 0.268 nan 8.190 nan 0.000 0.464 49 T N 6.517 121.085 114.554 0.023 0.000 2.738 49 T HA 0.348 4.698 4.350 -0.000 0.000 0.298 49 T C -2.292 172.429 174.700 0.035 0.000 0.962 49 T CA -0.767 61.348 62.100 0.026 0.000 0.972 49 T CB 0.827 69.709 68.868 0.023 0.000 0.928 49 T HN 0.494 nan 8.240 nan 0.000 0.474 50 P HA 0.177 nan 4.420 nan 0.000 0.263 50 P C -0.332 177.011 177.300 0.071 0.000 1.195 50 P CA -0.160 62.976 63.100 0.061 0.000 0.762 50 P CB 0.498 32.236 31.700 0.064 0.000 0.799 51 K N 2.531 122.986 120.400 0.092 0.000 2.207 51 K HA 0.194 4.514 4.320 -0.000 0.000 0.255 51 K C -0.187 176.496 176.600 0.138 0.000 0.941 51 K CA -0.717 55.623 56.287 0.089 0.000 0.825 51 K CB 1.073 33.617 32.500 0.073 0.000 1.119 51 K HN 0.324 nan 8.250 nan 0.000 0.430 52 E N 4.040 124.286 120.200 0.076 0.000 2.529 52 E HA -0.131 4.219 4.350 -0.000 0.000 0.259 52 E C 0.273 176.902 176.600 0.049 0.000 0.966 52 E CA 0.472 56.878 56.400 0.010 0.000 0.937 52 E CB 0.293 29.952 29.700 -0.067 0.000 0.923 52 E HN 0.748 nan 8.360 nan 0.000 0.468 53 W N 4.102 125.402 121.300 0.001 0.000 2.968 53 W HA 0.130 4.790 4.660 -0.000 0.000 0.253 53 W C 0.768 177.287 176.519 0.001 0.000 1.150 53 W CA -0.380 56.966 57.345 0.001 0.000 1.463 53 W CB -0.132 29.329 29.460 0.001 0.000 0.906 53 W HN 0.311 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.811 120.500 -1.149 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.513 56.100 -0.978 0.000 0.921 54 R CB 0.000 29.433 30.300 -1.446 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535