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 2dsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIYVCTVCG YEYDPAKGDP DSGIKPGTKF EDLPDDWACP VCGASKDAFE DATA SEQUENCE KQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 D N 1.936 122.407 120.400 0.119 0.000 2.487 2 D HA 0.261 4.873 4.640 -0.047 0.000 0.243 2 D C 0.226 176.641 176.300 0.191 0.000 1.154 2 D CA 0.614 54.690 54.000 0.126 0.000 0.876 2 D CB 1.022 41.935 40.800 0.189 0.000 1.161 2 D HN 0.328 nan 8.370 nan 0.000 0.478 3 I N 2.594 123.199 120.570 0.059 0.000 2.428 3 I HA 0.160 4.302 4.170 -0.047 0.000 0.289 3 I C -0.046 176.077 176.117 0.010 0.000 1.019 3 I CA -0.448 60.897 61.300 0.074 0.000 1.351 3 I CB 0.524 38.514 38.000 -0.017 0.000 1.412 3 I HN 0.230 nan 8.210 nan 0.000 0.513 4 Y N 4.437 124.755 120.300 0.029 0.000 2.509 4 Y HA 0.611 5.137 4.550 -0.041 0.000 0.341 4 Y C -0.140 175.884 175.900 0.206 0.000 1.038 4 Y CA -0.942 57.153 58.100 -0.008 0.000 1.089 4 Y CB 2.182 40.405 38.460 -0.395 0.000 1.241 4 Y HN 0.285 nan 8.280 nan 0.000 0.468 5 V N -0.681 119.375 119.914 0.236 0.000 2.656 5 V HA 0.452 4.544 4.120 -0.047 0.000 0.307 5 V C -0.471 175.498 176.094 -0.208 0.000 1.051 5 V CA -1.437 60.913 62.300 0.083 0.000 0.893 5 V CB 1.030 32.838 31.823 -0.025 0.000 0.999 5 V HN 0.952 nan 8.190 nan 0.000 0.426 6 C N 5.331 124.290 119.300 -0.568 0.000 2.624 6 C HA 0.354 4.786 4.460 -0.047 0.000 0.397 6 C C 2.207 176.977 174.990 -0.367 0.000 1.331 6 C CA 0.746 59.168 59.018 -0.993 0.000 1.716 6 C CB -0.211 27.112 27.740 -0.695 0.000 2.452 6 C HN 1.239 nan 8.230 nan 0.000 0.586 7 T N 2.663 117.058 114.554 -0.266 0.000 3.072 7 T HA -0.082 4.240 4.350 -0.047 0.000 0.266 7 T C 1.400 176.047 174.700 -0.087 0.000 1.127 7 T CA 1.480 63.509 62.100 -0.118 0.000 1.107 7 T CB -0.178 68.657 68.868 -0.056 0.000 0.910 7 T HN 0.586 nan 8.240 nan 0.000 0.513 8 V N 1.208 121.059 119.914 -0.105 0.000 2.331 8 V HA -0.012 4.080 4.120 -0.047 0.000 0.242 8 V C 2.947 179.014 176.094 -0.044 0.000 1.034 8 V CA 1.398 63.663 62.300 -0.058 0.000 1.027 8 V CB -0.165 31.631 31.823 -0.045 0.000 0.667 8 V HN 0.912 nan 8.190 nan 0.000 0.457 9 C N -1.472 117.799 119.300 -0.048 0.000 3.580 9 C HA 0.690 5.122 4.460 -0.047 0.000 0.337 9 C C 1.843 176.842 174.990 0.014 0.000 1.412 9 C CA 0.106 59.121 59.018 -0.006 0.000 1.797 9 C CB 0.326 28.077 27.740 0.018 0.000 2.470 9 C HN 0.906 nan 8.230 nan 0.000 0.691 10 G N 0.357 109.151 108.800 -0.010 0.000 2.175 10 G HA2 -0.295 3.637 3.960 -0.047 0.000 0.244 10 G HA3 -0.295 3.637 3.960 -0.047 0.000 0.244 10 G C -0.080 174.860 174.900 0.067 0.000 0.982 10 G CA 0.320 45.424 45.100 0.006 0.000 0.641 10 G HN 1.125 nan 8.290 nan 0.000 0.527 11 Y N 2.126 122.436 120.300 0.018 0.000 2.702 11 Y HA 0.412 4.944 4.550 -0.030 0.000 0.336 11 Y C 0.507 176.532 175.900 0.207 0.000 1.235 11 Y CA 0.652 58.827 58.100 0.125 0.000 1.492 11 Y CB 0.514 39.095 38.460 0.201 0.000 1.308 11 Y HN 0.345 nan 8.280 nan 0.000 0.589 12 E N 6.099 125.981 120.200 -0.531 0.000 2.134 12 E HA 0.065 4.387 4.350 -0.047 0.000 0.278 12 E C -1.727 174.549 176.600 -0.541 0.000 0.959 12 E CA -0.839 55.373 56.400 -0.313 0.000 0.783 12 E CB 1.018 30.593 29.700 -0.207 0.000 1.095 12 E HN 0.661 nan 8.360 nan 0.000 0.399 13 Y N 3.409 123.761 120.300 0.087 0.000 2.486 13 Y HA 0.065 4.576 4.550 -0.064 0.000 0.348 13 Y C -0.438 175.516 175.900 0.090 0.000 1.000 13 Y CA -0.241 57.982 58.100 0.205 0.000 1.253 13 Y CB 0.486 39.125 38.460 0.297 0.000 1.140 13 Y HN 0.377 nan 8.280 nan 0.000 0.526 14 D N 9.014 128.985 120.400 -0.715 0.000 2.441 14 D HA 0.290 4.902 4.640 -0.047 0.000 0.231 14 D C -2.146 173.751 176.300 -0.671 0.000 1.073 14 D CA -2.740 50.971 54.000 -0.481 0.000 0.850 14 D CB 1.944 42.578 40.800 -0.276 0.000 1.062 14 D HN 0.304 nan 8.370 nan 0.000 0.524 15 P HA -0.088 nan 4.420 nan 0.000 0.219 15 P C 0.994 178.214 177.300 -0.133 0.000 1.146 15 P CA 0.974 63.946 63.100 -0.213 0.000 0.808 15 P CB 0.241 31.967 31.700 0.043 0.000 0.779 16 A N -0.440 122.309 122.820 -0.118 0.000 2.015 16 A HA -0.166 4.126 4.320 -0.047 0.000 0.219 16 A C 1.982 179.523 177.584 -0.072 0.000 1.163 16 A CA 1.507 53.501 52.037 -0.071 0.000 0.646 16 A CB -0.641 18.326 19.000 -0.056 0.000 0.806 16 A HN 0.053 nan 8.150 nan 0.000 0.448 17 K N -1.181 119.150 120.400 -0.115 0.000 2.242 17 K HA 0.246 4.538 4.320 -0.047 0.000 0.200 17 K C 1.432 178.008 176.600 -0.040 0.000 1.050 17 K CA 0.738 56.983 56.287 -0.069 0.000 0.981 17 K CB -1.036 31.424 32.500 -0.066 0.000 0.795 17 K HN 0.627 nan 8.250 nan 0.000 0.477 18 G N 1.857 110.598 108.800 -0.098 0.000 2.564 18 G HA2 -0.305 3.627 3.960 -0.047 0.000 0.273 18 G HA3 -0.305 3.627 3.960 -0.047 0.000 0.273 18 G C -0.761 174.250 174.900 0.186 0.000 1.242 18 G CA 0.413 45.548 45.100 0.058 0.000 0.951 18 G HN 0.315 nan 8.290 nan 0.000 0.564 19 D N -0.375 120.173 120.400 0.247 0.000 2.752 19 D HA 0.505 5.117 4.640 -0.047 0.000 0.242 19 D C -1.410 175.020 176.300 0.216 0.000 1.295 19 D CA -0.869 53.322 54.000 0.318 0.000 0.846 19 D CB 0.976 42.120 40.800 0.574 0.000 1.454 19 D HN 0.060 nan 8.370 nan 0.000 0.535 20 P HA -0.090 nan 4.420 nan 0.000 0.217 20 P C 0.771 178.129 177.300 0.097 0.000 1.148 20 P CA 0.867 64.028 63.100 0.101 0.000 0.828 20 P CB 0.344 32.089 31.700 0.075 0.000 0.783 21 D N -1.476 118.987 120.400 0.105 0.000 2.309 21 D HA -0.048 4.564 4.640 -0.047 0.000 0.212 21 D C 1.106 177.452 176.300 0.076 0.000 0.968 21 D CA 1.110 55.155 54.000 0.075 0.000 0.882 21 D CB -0.422 40.414 40.800 0.060 0.000 0.918 21 D HN 0.132 nan 8.370 nan 0.000 0.503 22 S N -1.030 114.748 115.700 0.132 0.000 2.575 22 S HA 0.357 4.799 4.470 -0.047 0.000 0.237 22 S C 1.251 175.927 174.600 0.126 0.000 0.975 22 S CA 0.209 58.495 58.200 0.144 0.000 0.960 22 S CB 0.925 64.291 63.200 0.276 0.000 0.822 22 S HN 0.356 nan 8.310 nan 0.000 0.472 23 G N 2.165 111.019 108.800 0.091 0.000 2.160 23 G HA2 -0.196 3.736 3.960 -0.047 0.000 0.244 23 G HA3 -0.196 3.736 3.960 -0.047 0.000 0.244 23 G C -0.205 174.726 174.900 0.050 0.000 1.022 23 G CA -0.322 44.814 45.100 0.059 0.000 0.741 23 G HN 0.439 nan 8.290 nan 0.000 0.508 24 I N 0.623 121.237 120.570 0.074 0.000 2.390 24 I HA 0.349 4.491 4.170 -0.047 0.000 0.283 24 I C 0.697 176.848 176.117 0.058 0.000 1.016 24 I CA -1.180 60.146 61.300 0.043 0.000 1.151 24 I CB 1.069 39.087 38.000 0.031 0.000 1.293 24 I HN 0.057 nan 8.210 nan 0.000 0.458 25 K N 6.703 127.121 120.400 0.031 0.000 2.258 25 K HA 0.284 4.576 4.320 -0.047 0.000 0.264 25 K C -2.273 174.346 176.600 0.032 0.000 1.007 25 K CA -1.289 55.016 56.287 0.030 0.000 0.941 25 K CB 0.564 33.073 32.500 0.014 0.000 0.966 25 K HN 0.223 nan 8.250 nan 0.000 0.480 26 P HA -0.047 nan 4.420 nan 0.000 0.266 26 P C 0.198 177.503 177.300 0.009 0.000 1.195 26 P CA 0.831 63.938 63.100 0.012 0.000 0.768 26 P CB 0.561 32.266 31.700 0.007 0.000 0.838 27 G N 1.278 110.080 108.800 0.004 0.000 2.176 27 G HA2 -0.203 3.729 3.960 -0.047 0.000 0.232 27 G HA3 -0.203 3.729 3.960 -0.047 0.000 0.232 27 G C 0.200 175.114 174.900 0.022 0.000 0.986 27 G CA -0.108 44.996 45.100 0.008 0.000 0.643 27 G HN 0.582 nan 8.290 nan 0.000 0.522 28 T N 2.539 117.116 114.554 0.039 0.000 2.752 28 T HA 0.415 4.737 4.350 -0.047 0.000 0.295 28 T C 0.726 175.477 174.700 0.085 0.000 0.923 28 T CA 0.171 62.289 62.100 0.030 0.000 1.112 28 T CB 0.975 69.841 68.868 -0.003 0.000 0.884 28 T HN 0.401 nan 8.240 nan 0.000 0.525 29 K N 2.082 122.504 120.400 0.037 0.000 2.380 29 K HA 0.102 4.394 4.320 -0.047 0.000 0.267 29 K C 0.987 177.575 176.600 -0.020 0.000 0.990 29 K CA -0.339 55.993 56.287 0.075 0.000 0.946 29 K CB 0.370 32.891 32.500 0.036 0.000 0.937 29 K HN 0.535 nan 8.250 nan 0.000 0.491 30 F N 2.991 122.862 119.950 -0.131 0.000 2.120 30 F HA -0.255 4.265 4.527 -0.012 0.000 0.300 30 F C 2.183 177.672 175.800 -0.518 0.000 1.095 30 F CA 1.862 59.544 58.000 -0.531 0.000 1.249 30 F CB 0.138 38.686 39.000 -0.753 0.000 0.995 30 F HN 0.670 nan 8.300 nan 0.000 0.480 31 E N -0.704 119.326 120.200 -0.284 0.000 2.427 31 E HA -0.162 4.160 4.350 -0.047 0.000 0.196 31 E C 0.750 177.158 176.600 -0.319 0.000 1.028 31 E CA 1.061 57.271 56.400 -0.317 0.000 0.864 31 E CB -0.655 28.995 29.700 -0.083 0.000 0.813 31 E HN 0.502 nan 8.360 nan 0.000 0.514 32 D N 1.074 121.297 120.400 -0.295 0.000 2.339 32 D HA 0.134 4.746 4.640 -0.047 0.000 0.217 32 D C 0.442 176.531 176.300 -0.352 0.000 1.050 32 D CA 0.012 53.860 54.000 -0.254 0.000 0.856 32 D CB 0.362 41.067 40.800 -0.158 0.000 0.922 32 D HN 0.214 nan 8.370 nan 0.000 0.518 33 L N 2.120 122.993 121.223 -0.582 0.000 2.453 33 L HA 0.150 4.462 4.340 -0.047 0.000 0.272 33 L C -1.990 174.624 176.870 -0.426 0.000 1.182 33 L CA -1.494 52.951 54.840 -0.659 0.000 0.858 33 L CB 0.022 41.380 42.059 -1.168 0.000 1.120 33 L HN -0.290 nan 8.230 nan 0.000 0.474 34 P HA -0.017 nan 4.420 nan 0.000 0.269 34 P C -0.048 177.183 177.300 -0.116 0.000 1.215 34 P CA -0.166 62.849 63.100 -0.141 0.000 0.780 34 P CB 0.601 32.263 31.700 -0.063 0.000 0.898 35 D N 0.737 121.082 120.400 -0.092 0.000 2.310 35 D HA -0.157 4.455 4.640 -0.047 0.000 0.212 35 D C 0.912 177.207 176.300 -0.007 0.000 0.965 35 D CA 0.914 54.877 54.000 -0.061 0.000 0.879 35 D CB -0.199 40.572 40.800 -0.048 0.000 0.921 35 D HN 0.364 nan 8.370 nan 0.000 0.510 36 D N -1.289 119.112 120.400 0.002 0.000 2.340 36 D HA -0.087 4.525 4.640 -0.047 0.000 0.220 36 D C 0.295 176.612 176.300 0.028 0.000 1.039 36 D CA -0.459 53.546 54.000 0.007 0.000 0.866 36 D CB -1.011 39.786 40.800 -0.005 0.000 0.913 36 D HN 0.271 nan 8.370 nan 0.000 0.523 37 W N 1.674 122.884 121.300 -0.149 0.000 2.181 37 W HA 0.434 5.052 4.660 -0.070 0.000 0.335 37 W C -0.463 175.977 176.519 -0.132 0.000 1.310 37 W CA -0.096 57.148 57.345 -0.168 0.000 1.226 37 W CB 0.675 29.969 29.460 -0.276 0.000 1.155 37 W HN 0.050 nan 8.180 nan 0.000 0.565 38 A N 5.206 127.447 122.820 -0.965 0.000 2.413 38 A HA 0.492 4.784 4.320 -0.047 0.000 0.307 38 A C -1.109 175.669 177.584 -1.344 0.000 1.087 38 A CA -0.859 50.690 52.037 -0.814 0.000 0.750 38 A CB 0.754 19.502 19.000 -0.419 0.000 1.296 38 A HN 0.831 nan 8.150 nan 0.000 0.423 39 C N 2.732 121.625 119.300 -0.680 0.000 2.590 39 C HA 0.267 4.699 4.460 -0.047 0.000 0.411 39 C C -0.894 173.778 174.990 -0.530 0.000 1.420 39 C CA -0.673 58.073 59.018 -0.453 0.000 1.643 39 C CB -0.326 27.435 27.740 0.034 0.000 2.528 39 C HN 0.651 nan 8.230 nan 0.000 0.606 40 P HA -0.082 nan 4.420 nan 0.000 0.220 40 P C 1.470 178.607 177.300 -0.271 0.000 1.148 40 P CA 1.089 63.944 63.100 -0.408 0.000 0.803 40 P CB 0.084 31.564 31.700 -0.367 0.000 0.782 41 V N -0.329 119.417 119.914 -0.280 0.000 2.331 41 V HA -0.146 3.946 4.120 -0.047 0.000 0.242 41 V C 2.416 178.463 176.094 -0.078 0.000 1.034 41 V CA 2.159 64.396 62.300 -0.105 0.000 1.027 41 V CB -0.928 30.895 31.823 -0.000 0.000 0.667 41 V HN 0.284 nan 8.190 nan 0.000 0.457 42 C N -1.087 118.163 119.300 -0.084 0.000 3.230 42 C HA 0.661 5.093 4.460 -0.047 0.000 0.300 42 C C 1.946 176.894 174.990 -0.069 0.000 1.292 42 C CA 0.084 59.069 59.018 -0.055 0.000 1.707 42 C CB 0.148 27.871 27.740 -0.029 0.000 2.181 42 C HN 0.887 nan 8.230 nan 0.000 0.655 43 G N 1.196 109.929 108.800 -0.111 0.000 2.176 43 G HA2 0.073 4.005 3.960 -0.047 0.000 0.253 43 G HA3 0.073 4.005 3.960 -0.047 0.000 0.253 43 G C 0.375 175.224 174.900 -0.084 0.000 0.979 43 G CA 0.344 45.372 45.100 -0.120 0.000 0.641 43 G HN 1.577 nan 8.290 nan 0.000 0.530 44 A N 0.194 122.993 122.820 -0.035 0.000 2.466 44 A HA 0.660 4.952 4.320 -0.047 0.000 0.238 44 A C 1.140 178.763 177.584 0.065 0.000 1.074 44 A CA 1.228 53.280 52.037 0.025 0.000 0.774 44 A CB 0.374 19.402 19.000 0.047 0.000 1.015 44 A HN 1.812 nan 8.150 nan 0.000 0.498 45 S N -0.110 115.645 115.700 0.091 0.000 2.573 45 S HA 0.027 4.469 4.470 -0.047 0.000 0.277 45 S C 1.439 176.219 174.600 0.299 0.000 1.346 45 S CA 0.322 58.592 58.200 0.117 0.000 1.034 45 S CB 0.439 63.703 63.200 0.106 0.000 0.879 45 S HN 0.785 nan 8.310 nan 0.000 0.528 46 K N 1.701 122.253 120.400 0.253 0.000 2.127 46 K HA -0.193 4.099 4.320 -0.047 0.000 0.208 46 K C 0.646 177.535 176.600 0.481 0.000 1.047 46 K CA 2.143 58.638 56.287 0.347 0.000 0.927 46 K CB -0.282 32.286 32.500 0.113 0.000 0.716 46 K HN 0.680 nan 8.250 nan 0.000 0.450 47 D N -0.274 120.316 120.400 0.318 0.000 2.363 47 D HA -0.032 4.580 4.640 -0.047 0.000 0.226 47 D C 1.027 177.510 176.300 0.304 0.000 1.020 47 D CA 0.551 54.727 54.000 0.294 0.000 0.892 47 D CB 0.377 41.279 40.800 0.170 0.000 0.900 47 D HN 0.341 nan 8.370 nan 0.000 0.531 48 A N -0.001 123.035 122.820 0.360 0.000 2.251 48 A HA 0.099 4.391 4.320 -0.047 0.000 0.209 48 A C 0.500 178.220 177.584 0.227 0.000 1.187 48 A CA -0.134 52.047 52.037 0.240 0.000 0.823 48 A CB -0.155 18.932 19.000 0.145 0.000 0.846 48 A HN -0.044 nan 8.150 nan 0.000 0.486 49 F N 0.813 120.926 119.950 0.273 0.000 2.371 49 F HA 0.463 4.981 4.527 -0.016 0.000 0.329 49 F C 0.792 176.708 175.800 0.193 0.000 1.107 49 F CA -0.794 57.366 58.000 0.268 0.000 1.137 49 F CB 0.981 40.213 39.000 0.388 0.000 1.214 49 F HN 0.395 nan 8.300 nan 0.000 0.536 50 E N 0.957 121.295 120.200 0.230 0.000 2.369 50 E HA 0.325 4.647 4.350 -0.047 0.000 0.270 50 E C -1.300 175.148 176.600 -0.253 0.000 0.909 50 E CA -1.277 55.162 56.400 0.065 0.000 0.775 50 E CB 1.873 31.573 29.700 -0.001 0.000 1.270 50 E HN 0.417 nan 8.360 nan 0.000 0.445 51 K N 2.004 122.050 120.400 -0.591 0.000 2.451 51 K HA -0.038 4.254 4.320 -0.047 0.000 0.280 51 K C 0.136 176.478 176.600 -0.430 0.000 1.020 51 K CA 0.086 55.801 56.287 -0.953 0.000 1.008 51 K CB 0.975 33.059 32.500 -0.693 0.000 0.917 51 K HN 0.633 nan 8.250 nan 0.000 0.478 52 Q N 0.000 119.591 119.800 -0.348 0.000 2.315 52 Q HA 0.000 4.312 4.340 -0.047 0.000 0.214 52 Q CA 0.000 55.695 55.803 -0.180 0.000 1.022 52 Q CB 0.000 28.665 28.738 -0.122 0.000 1.108 52 Q HN 0.000 nan 8.270 nan 0.000 0.481