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 2dys_1_K 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 4.320 4.320 0.000 0.000 0.244 6 A C 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 6 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 7 P HA 0.333 4.753 4.420 0.000 0.000 0.263 7 P C -0.721 176.557 177.300 -0.036 0.000 1.195 7 P CA 0.402 63.481 63.100 -0.035 0.000 0.762 7 P CB 0.649 32.308 31.700 -0.068 0.000 0.799 8 D N 1.654 122.047 120.400 -0.011 0.000 2.511 8 D HA 0.010 4.650 4.640 -0.000 0.000 0.276 8 D C 1.031 177.305 176.300 -0.043 0.000 1.220 8 D CA -0.778 53.223 54.000 0.002 0.000 1.077 8 D CB -0.102 40.728 40.800 0.050 0.000 1.126 8 D HN 0.283 8.653 8.370 0.000 0.000 0.583 9 F N 0.079 119.897 119.950 -0.220 0.000 2.126 9 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 9 F C 2.265 177.945 175.800 -0.201 0.000 1.096 9 F CA 1.771 59.646 58.000 -0.208 0.000 1.255 9 F CB -0.035 38.803 39.000 -0.270 0.000 0.997 9 F HN 0.274 8.574 8.300 0.000 0.000 0.479 10 H N -0.283 118.963 119.070 0.294 0.000 2.389 10 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 10 H C 1.737 177.071 175.328 0.011 0.000 1.081 10 H CA 1.471 57.627 56.048 0.180 0.000 1.345 10 H CB -0.678 29.186 29.762 0.170 0.000 1.393 10 H HN 0.370 8.650 8.280 0.000 0.000 0.520 11 D N 1.283 121.708 120.400 0.042 0.000 2.103 11 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 11 D C 2.072 178.270 176.300 -0.169 0.000 0.978 11 D CA 0.782 54.759 54.000 -0.038 0.000 0.829 11 D CB 0.052 40.827 40.800 -0.041 0.000 0.981 11 D HN 0.374 8.744 8.370 0.000 0.000 0.464 12 K N -0.243 119.949 120.400 -0.346 0.000 2.025 12 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 12 K C 1.643 177.801 176.600 -0.738 0.000 1.049 12 K CA 1.073 56.967 56.287 -0.655 0.000 0.933 12 K CB -0.043 31.787 32.500 -1.118 0.000 0.714 12 K HN 0.228 8.478 8.250 0.000 0.000 0.438 13 Y N -0.647 119.434 120.300 -0.365 0.000 2.430 13 Y HA 0.244 4.794 4.550 -0.000 0.000 0.248 13 Y C 2.141 177.940 175.900 -0.169 0.000 1.108 13 Y CA -0.240 57.636 58.100 -0.372 0.000 1.264 13 Y CB -0.450 37.542 38.460 -0.780 0.000 1.172 13 Y HN 0.061 8.341 8.280 0.000 0.000 0.520 14 G N 1.563 110.397 108.800 0.058 0.000 2.599 14 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 14 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 14 G C 1.621 176.580 174.900 0.098 0.000 1.193 14 G CA 1.671 46.859 45.100 0.146 0.000 0.778 14 G HN 0.345 8.635 8.290 0.000 0.000 0.589 15 N N 1.429 120.162 118.700 0.055 0.000 2.104 15 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 15 N C 2.539 178.079 175.510 0.051 0.000 1.024 15 N CA 1.485 54.561 53.050 0.044 0.000 0.853 15 N CB -0.511 37.988 38.487 0.021 0.000 1.008 15 N HN 0.386 8.766 8.380 0.000 0.000 0.424 16 A N 1.395 124.249 122.820 0.057 0.000 1.858 16 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 16 A C 2.640 180.262 177.584 0.063 0.000 1.190 16 A CA 1.343 53.415 52.037 0.058 0.000 0.617 16 A CB -0.941 18.102 19.000 0.070 0.000 0.827 16 A HN 0.093 8.243 8.150 0.000 0.000 0.443 17 V N -0.179 119.787 119.914 0.085 0.000 2.332 17 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 17 V C 2.534 178.685 176.094 0.095 0.000 1.055 17 V CA 2.144 64.504 62.300 0.101 0.000 1.038 17 V CB -0.830 31.096 31.823 0.171 0.000 0.651 17 V HN 0.600 8.790 8.190 0.000 0.000 0.450 18 L N 0.563 121.841 121.223 0.092 0.000 1.994 18 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 18 L C 2.437 179.349 176.870 0.069 0.000 1.071 18 L CA 2.497 57.383 54.840 0.077 0.000 0.745 18 L CB -1.013 41.085 42.059 0.065 0.000 0.892 18 L HN 0.225 8.455 8.230 0.000 0.000 0.431 19 A N -0.765 122.092 122.820 0.062 0.000 1.845 19 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 19 A C 2.441 180.068 177.584 0.071 0.000 1.195 19 A CA 2.456 54.527 52.037 0.057 0.000 0.616 19 A CB -1.331 17.697 19.000 0.046 0.000 0.832 19 A HN 0.654 8.803 8.150 0.000 0.000 0.443 20 S N -0.492 115.250 115.700 0.069 0.000 2.423 20 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 20 S C 1.948 176.625 174.600 0.127 0.000 1.014 20 S CA 1.220 59.469 58.200 0.082 0.000 0.965 20 S CB -0.941 62.285 63.200 0.044 0.000 0.785 20 S HN 0.706 9.016 8.310 0.000 0.000 0.495 21 G N 1.622 110.493 108.800 0.119 0.000 2.404 21 G HA2 0.116 4.076 3.960 -0.000 0.000 0.215 21 G HA3 0.116 4.076 3.960 -0.000 0.000 0.215 21 G C 1.677 176.691 174.900 0.191 0.000 1.174 21 G CA 0.672 45.870 45.100 0.163 0.000 0.780 21 G HN 0.737 9.027 8.290 0.000 0.000 0.537 22 A N 0.166 123.062 122.820 0.126 0.000 1.902 22 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 22 A C 2.513 180.162 177.584 0.108 0.000 1.181 22 A CA 2.440 54.535 52.037 0.096 0.000 0.623 22 A CB -0.937 18.101 19.000 0.062 0.000 0.818 22 A HN 0.293 8.443 8.150 0.000 0.000 0.443 23 T N -0.855 113.775 114.554 0.125 0.000 2.708 23 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 23 T C 1.617 176.419 174.700 0.170 0.000 1.037 23 T CA 1.614 63.789 62.100 0.125 0.000 1.146 23 T CB -0.395 68.543 68.868 0.115 0.000 0.865 23 T HN 0.493 8.733 8.240 0.000 0.000 0.435 24 F N 1.248 121.237 119.950 0.065 0.000 2.069 24 F HA -0.165 4.362 4.527 0.000 0.000 0.298 24 F C 2.672 178.550 175.800 0.130 0.000 1.113 24 F CA 0.945 58.992 58.000 0.078 0.000 1.214 24 F CB -1.093 37.947 39.000 0.067 0.000 0.978 24 F HN 0.236 8.536 8.300 0.000 0.000 0.474 25 C N 0.007 119.336 119.300 0.050 0.000 2.388 25 C HA -0.207 4.253 4.460 -0.000 0.000 0.277 25 C C 2.820 177.864 174.990 0.090 0.000 1.210 25 C CA 1.808 60.849 59.018 0.037 0.000 1.743 25 C CB -1.348 26.448 27.740 0.093 0.000 2.047 25 C HN 0.432 8.662 8.230 0.000 0.000 0.458 26 V N 1.437 121.387 119.914 0.060 0.000 2.287 26 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 26 V C 2.831 178.977 176.094 0.087 0.000 1.053 26 V CA 2.331 64.676 62.300 0.074 0.000 1.027 26 V CB -1.367 30.484 31.823 0.046 0.000 0.646 26 V HN 0.733 8.923 8.190 0.000 0.000 0.447 27 A N -0.476 122.367 122.820 0.038 0.000 1.865 27 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 27 A C 2.472 180.066 177.584 0.016 0.000 1.191 27 A CA 2.232 54.288 52.037 0.031 0.000 0.623 27 A CB -0.942 18.071 19.000 0.023 0.000 0.826 27 A HN 0.352 8.502 8.150 0.000 0.000 0.444 28 V N -1.772 118.062 119.914 -0.133 0.000 2.515 28 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 28 V C 2.098 178.149 176.094 -0.072 0.000 1.058 28 V CA 2.012 64.207 62.300 -0.174 0.000 1.064 28 V CB -0.605 30.909 31.823 -0.516 0.000 0.675 28 V HN 0.733 8.923 8.190 0.000 0.000 0.461 29 W N -0.538 120.720 121.300 -0.071 0.000 2.409 29 W HA -0.025 4.635 4.660 -0.000 0.000 0.299 29 W C 2.483 179.024 176.519 0.037 0.000 1.203 29 W CA 1.812 59.155 57.345 -0.004 0.000 1.298 29 W CB -0.687 28.762 29.460 -0.018 0.000 1.127 29 W HN 0.029 8.209 8.180 0.000 0.000 0.528 30 V N -0.354 119.697 119.914 0.228 0.000 2.343 30 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 30 V C 1.857 178.024 176.094 0.121 0.000 1.051 30 V CA 2.071 64.460 62.300 0.149 0.000 1.036 30 V CB -1.150 30.741 31.823 0.112 0.000 0.654 30 V HN 0.269 8.459 8.190 0.000 0.000 0.451 31 Y N -0.014 120.294 120.300 0.015 0.000 2.145 31 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 31 Y C 2.565 178.460 175.900 -0.010 0.000 1.145 31 Y CA 2.398 60.495 58.100 -0.005 0.000 1.148 31 Y CB -0.131 38.310 38.460 -0.031 0.000 0.981 31 Y HN 0.180 8.460 8.280 0.000 0.000 0.507 32 M N -0.049 119.523 119.600 -0.046 0.000 2.117 32 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 32 M C 2.160 178.425 176.300 -0.059 0.000 1.065 32 M CA 2.083 57.297 55.300 -0.143 0.000 1.114 32 M CB -0.442 32.034 32.600 -0.207 0.000 1.361 32 M HN 0.426 8.716 8.290 0.000 0.000 0.408 33 A N -0.315 122.564 122.820 0.098 0.000 2.015 33 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 33 A C 1.976 179.735 177.584 0.292 0.000 1.163 33 A CA 2.088 54.331 52.037 0.343 0.000 0.646 33 A CB -0.815 18.361 19.000 0.292 0.000 0.806 33 A HN 0.721 8.871 8.150 0.000 0.000 0.448 34 T N -5.621 108.972 114.554 0.065 0.000 2.975 34 T HA 0.163 4.513 4.350 -0.000 0.000 0.257 34 T C 1.150 175.796 174.700 -0.091 0.000 1.003 34 T CA 0.158 62.272 62.100 0.023 0.000 0.932 34 T CB 0.253 69.126 68.868 0.008 0.000 1.087 34 T HN 0.264 8.504 8.240 0.000 0.000 0.512 35 Q N 0.878 120.511 119.800 -0.279 0.000 2.189 35 Q HA 0.409 4.749 4.340 -0.000 0.000 0.223 35 Q C 1.531 177.318 176.000 -0.356 0.000 0.828 35 Q CA 0.164 55.743 55.803 -0.374 0.000 0.967 35 Q CB 0.971 29.304 28.738 -0.674 0.000 1.139 35 Q HN 0.840 9.110 8.270 0.000 0.000 0.497 36 I N -4.460 115.935 120.570 -0.292 0.000 4.025 36 I HA 0.492 4.662 4.170 -0.000 0.000 0.336 36 I C 0.724 176.764 176.117 -0.128 0.000 1.390 36 I CA 0.211 61.392 61.300 -0.199 0.000 1.099 36 I CB 0.524 38.406 38.000 -0.196 0.000 1.049 36 I HN 0.055 8.265 8.210 0.000 0.000 0.394 37 G N 2.576 111.311 108.800 -0.108 0.000 2.171 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.238 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.238 37 G C -0.068 174.755 174.900 -0.127 0.000 1.039 37 G CA -0.068 44.979 45.100 -0.089 0.000 0.759 37 G HN 0.471 8.761 8.290 0.000 0.000 0.501 38 I N 0.450 120.913 120.570 -0.179 0.000 2.496 38 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 38 I C 0.658 176.556 176.117 -0.365 0.000 1.080 38 I CA -0.368 60.727 61.300 -0.341 0.000 1.404 38 I CB 1.126 38.800 38.000 -0.544 0.000 1.403 38 I HN 0.196 8.406 8.210 0.000 0.000 0.539 39 E N 5.737 125.737 120.200 -0.333 0.000 2.089 39 E HA 0.097 4.447 4.350 -0.000 0.000 0.284 39 E C -0.240 176.200 176.600 -0.266 0.000 1.023 39 E CA -0.051 56.227 56.400 -0.204 0.000 0.819 39 E CB 0.453 30.085 29.700 -0.114 0.000 1.076 39 E HN 0.388 8.748 8.360 0.000 0.000 0.396 40 W N 3.360 124.651 121.300 -0.014 0.000 2.576 40 W HA 0.111 4.771 4.660 0.000 0.000 0.270 40 W C 0.474 176.989 176.519 -0.006 0.000 1.255 40 W CA 0.225 57.566 57.345 -0.007 0.000 1.314 40 W CB 0.060 29.517 29.460 -0.003 0.000 1.101 40 W HN 0.651 8.831 8.180 0.000 0.000 0.595 41 N N 0.295 119.106 118.700 0.185 0.000 2.681 41 N HA -0.134 4.606 4.740 -0.000 0.000 0.259 41 N C -2.246 173.332 175.510 0.114 0.000 1.066 41 N CA 0.444 53.559 53.050 0.109 0.000 0.717 41 N CB -0.792 37.733 38.487 0.063 0.000 0.885 41 N HN 0.003 8.383 8.380 0.000 0.000 0.547 42 P HA 0.164 4.584 4.420 0.000 0.000 0.275 42 P C -0.140 177.186 177.300 0.043 0.000 1.266 42 P CA -0.457 62.685 63.100 0.071 0.000 0.793 42 P CB 0.751 32.482 31.700 0.052 0.000 1.074 43 S N 0.295 116.011 115.700 0.026 0.000 2.549 43 S HA 0.128 4.598 4.470 -0.000 0.000 0.283 43 S C -1.481 173.128 174.600 0.014 0.000 1.320 43 S CA -1.008 57.202 58.200 0.017 0.000 1.058 43 S CB -0.229 62.977 63.200 0.009 0.000 0.882 43 S HN 0.254 8.564 8.310 0.000 0.000 0.498 44 P HA 0.029 4.449 4.420 0.000 0.000 0.225 44 P C -0.264 177.042 177.300 0.009 0.000 1.156 44 P CA 0.210 63.317 63.100 0.011 0.000 0.787 44 P CB 0.034 31.738 31.700 0.008 0.000 0.802 45 V N 0.807 120.725 119.914 0.007 0.000 2.506 45 V HA 0.090 4.210 4.120 -0.000 0.000 0.296 45 V C 1.827 177.924 176.094 0.005 0.000 1.004 45 V CA 1.837 64.140 62.300 0.005 0.000 1.150 45 V CB -0.980 30.845 31.823 0.003 0.000 0.911 45 V HN 0.577 8.767 8.190 0.000 0.000 0.476 46 G N 5.125 113.929 108.800 0.006 0.000 2.234 46 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 46 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 46 G C 0.917 175.820 174.900 0.006 0.000 0.987 46 G CA 0.917 46.020 45.100 0.005 0.000 0.625 46 G HN 0.893 9.183 8.290 0.000 0.000 0.532 47 R N -0.991 119.514 120.500 0.008 0.000 2.276 47 R HA 0.606 4.946 4.340 -0.000 0.000 0.195 47 R C 0.702 177.010 176.300 0.013 0.000 0.908 47 R CA 0.468 56.574 56.100 0.010 0.000 1.083 47 R CB 0.275 30.581 30.300 0.010 0.000 1.182 47 R HN 0.353 8.623 8.270 0.000 0.000 0.608 48 V N 2.302 122.224 119.914 0.015 0.000 2.481 48 V HA 0.299 4.419 4.120 -0.000 0.000 0.286 48 V C -0.386 175.720 176.094 0.020 0.000 1.042 48 V CA -0.462 61.849 62.300 0.018 0.000 0.928 48 V CB 1.714 33.548 31.823 0.018 0.000 0.986 48 V HN 0.281 8.471 8.190 0.000 0.000 0.462 49 T N 6.557 121.124 114.554 0.023 0.000 2.738 49 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 49 T C -2.255 172.466 174.700 0.035 0.000 0.962 49 T CA -0.824 61.292 62.100 0.026 0.000 0.972 49 T CB 0.855 69.737 68.868 0.023 0.000 0.928 49 T HN 0.510 8.750 8.240 0.000 0.000 0.474 50 P HA 0.169 4.589 4.420 0.000 0.000 0.262 50 P C -0.339 177.005 177.300 0.074 0.000 1.182 50 P CA -0.105 63.032 63.100 0.063 0.000 0.761 50 P CB 0.496 32.236 31.700 0.067 0.000 0.795 51 K N 2.270 122.728 120.400 0.096 0.000 2.259 51 K HA 0.203 4.523 4.320 -0.000 0.000 0.252 51 K C -0.228 176.457 176.600 0.141 0.000 0.936 51 K CA -0.742 55.600 56.287 0.091 0.000 0.810 51 K CB 1.119 33.661 32.500 0.071 0.000 1.143 51 K HN 0.286 8.536 8.250 0.000 0.000 0.427 52 E N 3.775 124.020 120.200 0.075 0.000 2.608 52 E HA -0.146 4.204 4.350 -0.000 0.000 0.259 52 E C 0.231 176.865 176.600 0.056 0.000 0.951 52 E CA 0.574 56.976 56.400 0.004 0.000 0.945 52 E CB 0.244 29.903 29.700 -0.069 0.000 0.916 52 E HN 0.722 9.082 8.360 0.000 0.000 0.477 53 W N 3.628 124.929 121.300 0.001 0.000 2.968 53 W HA 0.204 4.864 4.660 -0.000 0.000 0.253 53 W C 0.796 177.316 176.519 0.001 0.000 1.150 53 W CA -0.491 56.855 57.345 0.001 0.000 1.463 53 W CB -0.072 29.389 29.460 0.001 0.000 0.906 53 W HN 0.271 8.451 8.180 0.000 0.000 0.650 54 R N 0.000 119.878 120.500 -1.037 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.575 56.100 -0.876 0.000 0.921 54 R CB 0.000 29.595 30.300 -1.174 0.000 0.687 54 R HN 0.000 8.270 8.270 0.000 0.000 0.535