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 2eil_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 0.000 177.579 177.584 -0.009 0.000 1.274 6 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 6 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 7 P HA 0.367 nan 4.420 nan 0.000 0.267 7 P C -0.616 176.659 177.300 -0.042 0.000 1.209 7 P CA 0.267 63.344 63.100 -0.038 0.000 0.763 7 P CB 0.684 32.343 31.700 -0.068 0.000 0.816 8 D N 1.572 121.959 120.400 -0.022 0.000 2.440 8 D HA -0.028 4.612 4.640 -0.000 0.000 0.269 8 D C 1.014 177.279 176.300 -0.059 0.000 1.249 8 D CA -0.657 53.333 54.000 -0.017 0.000 1.055 8 D CB -0.051 40.754 40.800 0.007 0.000 1.104 8 D HN 0.272 nan 8.370 nan 0.000 0.561 9 F N 0.164 119.990 119.950 -0.206 0.000 2.095 9 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 9 F C 2.316 178.055 175.800 -0.102 0.000 1.104 9 F CA 1.792 59.714 58.000 -0.130 0.000 1.232 9 F CB -0.130 38.734 39.000 -0.228 0.000 0.987 9 F HN 0.271 nan 8.300 nan 0.000 0.475 10 H N -0.266 118.961 119.070 0.261 0.000 2.387 10 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 10 H C 1.820 177.139 175.328 -0.015 0.000 1.090 10 H CA 1.514 57.657 56.048 0.158 0.000 1.332 10 H CB -0.813 29.051 29.762 0.171 0.000 1.386 10 H HN 0.336 nan 8.280 nan 0.000 0.516 11 D N 1.196 121.607 120.400 0.017 0.000 2.097 11 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 11 D C 2.127 178.314 176.300 -0.190 0.000 0.984 11 D CA 0.959 54.924 54.000 -0.058 0.000 0.826 11 D CB 0.009 40.776 40.800 -0.054 0.000 0.973 11 D HN 0.388 nan 8.370 nan 0.000 0.460 12 K N -0.394 119.783 120.400 -0.372 0.000 2.025 12 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 12 K C 1.611 177.737 176.600 -0.789 0.000 1.049 12 K CA 1.067 56.941 56.287 -0.687 0.000 0.933 12 K CB -0.081 31.754 32.500 -1.107 0.000 0.714 12 K HN 0.261 nan 8.250 nan 0.000 0.438 13 Y N -0.611 119.452 120.300 -0.394 0.000 2.445 13 Y HA 0.258 4.808 4.550 -0.000 0.000 0.247 13 Y C 2.121 177.920 175.900 -0.169 0.000 1.129 13 Y CA -0.243 57.642 58.100 -0.358 0.000 1.251 13 Y CB -0.282 37.790 38.460 -0.647 0.000 1.176 13 Y HN 0.054 nan 8.280 nan 0.000 0.522 14 G N 1.521 110.342 108.800 0.035 0.000 2.599 14 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.219 14 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.219 14 G C 1.660 176.613 174.900 0.089 0.000 1.193 14 G CA 1.679 46.855 45.100 0.126 0.000 0.778 14 G HN 0.312 nan 8.290 nan 0.000 0.589 15 N N 1.265 119.992 118.700 0.045 0.000 2.104 15 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 15 N C 2.517 178.057 175.510 0.049 0.000 1.024 15 N CA 1.507 54.580 53.050 0.038 0.000 0.853 15 N CB -0.499 37.995 38.487 0.013 0.000 1.008 15 N HN 0.375 nan 8.380 nan 0.000 0.424 16 A N 0.990 123.845 122.820 0.057 0.000 1.873 16 A HA -0.053 4.268 4.320 -0.000 0.000 0.215 16 A C 2.596 180.226 177.584 0.077 0.000 1.186 16 A CA 1.229 53.305 52.037 0.065 0.000 0.616 16 A CB -0.836 18.212 19.000 0.081 0.000 0.823 16 A HN 0.089 nan 8.150 nan 0.000 0.442 17 V N -0.003 119.973 119.914 0.102 0.000 2.282 17 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 17 V C 2.520 178.676 176.094 0.103 0.000 1.057 17 V CA 2.108 64.478 62.300 0.117 0.000 1.032 17 V CB -0.907 31.026 31.823 0.183 0.000 0.645 17 V HN 0.596 nan 8.190 nan 0.000 0.447 18 L N 0.785 122.065 121.223 0.095 0.000 1.989 18 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 18 L C 2.435 179.348 176.870 0.071 0.000 1.071 18 L CA 2.516 57.403 54.840 0.078 0.000 0.749 18 L CB -1.174 40.923 42.059 0.064 0.000 0.890 18 L HN 0.228 nan 8.230 nan 0.000 0.431 19 A N -0.799 122.060 122.820 0.064 0.000 1.845 19 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 19 A C 2.398 180.026 177.584 0.074 0.000 1.195 19 A CA 2.387 54.460 52.037 0.060 0.000 0.616 19 A CB -1.246 17.783 19.000 0.048 0.000 0.832 19 A HN 0.656 nan 8.150 nan 0.000 0.443 20 S N -0.484 115.262 115.700 0.075 0.000 2.453 20 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 20 S C 1.925 176.605 174.600 0.134 0.000 1.005 20 S CA 1.071 59.323 58.200 0.087 0.000 0.949 20 S CB -0.842 62.390 63.200 0.054 0.000 0.774 20 S HN 0.686 nan 8.310 nan 0.000 0.510 21 G N 1.767 110.644 108.800 0.128 0.000 2.404 21 G HA2 0.110 4.070 3.960 -0.000 0.000 0.215 21 G HA3 0.110 4.070 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 0.649 45.853 45.100 0.174 0.000 0.780 21 G HN 0.708 nan 8.290 nan 0.000 0.537 22 A N 0.222 123.117 122.820 0.125 0.000 1.902 22 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 22 A C 2.519 180.166 177.584 0.105 0.000 1.181 22 A CA 2.481 54.574 52.037 0.093 0.000 0.623 22 A CB -0.967 18.069 19.000 0.060 0.000 0.818 22 A HN 0.298 nan 8.150 nan 0.000 0.443 23 T N -0.763 113.865 114.554 0.123 0.000 2.708 23 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 23 T C 1.619 176.424 174.700 0.175 0.000 1.037 23 T CA 1.586 63.761 62.100 0.125 0.000 1.146 23 T CB -0.397 68.538 68.868 0.112 0.000 0.865 23 T HN 0.491 nan 8.240 nan 0.000 0.435 24 F N 1.380 121.370 119.950 0.066 0.000 2.069 24 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 24 F C 2.663 178.540 175.800 0.128 0.000 1.113 24 F CA 0.798 58.844 58.000 0.078 0.000 1.214 24 F CB -1.171 37.870 39.000 0.069 0.000 0.978 24 F HN 0.241 nan 8.300 nan 0.000 0.474 25 C N 0.047 119.349 119.300 0.004 0.000 2.388 25 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 25 C C 2.807 177.845 174.990 0.080 0.000 1.210 25 C CA 1.788 60.799 59.018 -0.012 0.000 1.743 25 C CB -1.340 26.444 27.740 0.074 0.000 2.047 25 C HN 0.415 nan 8.230 nan 0.000 0.458 26 V N 1.622 121.570 119.914 0.057 0.000 2.343 26 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 26 V C 2.849 178.997 176.094 0.091 0.000 1.051 26 V CA 2.284 64.626 62.300 0.069 0.000 1.036 26 V CB -1.446 30.403 31.823 0.043 0.000 0.654 26 V HN 0.726 nan 8.190 nan 0.000 0.451 27 A N -0.332 122.521 122.820 0.055 0.000 1.858 27 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 27 A C 2.472 180.085 177.584 0.048 0.000 1.190 27 A CA 2.137 54.207 52.037 0.055 0.000 0.617 27 A CB -0.912 18.121 19.000 0.055 0.000 0.827 27 A HN 0.349 nan 8.150 nan 0.000 0.443 28 V N -1.691 118.177 119.914 -0.078 0.000 2.515 28 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 28 V C 2.074 178.148 176.094 -0.033 0.000 1.058 28 V CA 1.930 64.163 62.300 -0.111 0.000 1.064 28 V CB -0.626 30.962 31.823 -0.390 0.000 0.675 28 V HN 0.726 nan 8.190 nan 0.000 0.461 29 W N -0.534 120.730 121.300 -0.060 0.000 2.409 29 W HA -0.019 4.641 4.660 -0.000 0.000 0.299 29 W C 2.469 179.008 176.519 0.034 0.000 1.203 29 W CA 1.738 59.080 57.345 -0.006 0.000 1.298 29 W CB -0.651 28.791 29.460 -0.030 0.000 1.127 29 W HN 0.032 nan 8.180 nan 0.000 0.528 30 V N -0.329 119.725 119.914 0.234 0.000 2.407 30 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 30 V C 1.838 178.019 176.094 0.144 0.000 1.055 30 V CA 2.040 64.432 62.300 0.154 0.000 1.049 30 V CB -1.131 30.761 31.823 0.115 0.000 0.662 30 V HN 0.287 nan 8.190 nan 0.000 0.455 31 Y N -0.051 120.269 120.300 0.034 0.000 2.114 31 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 31 Y C 2.612 178.522 175.900 0.016 0.000 1.143 31 Y CA 2.400 60.509 58.100 0.015 0.000 1.135 31 Y CB -0.131 38.320 38.460 -0.014 0.000 0.980 31 Y HN 0.162 nan 8.280 nan 0.000 0.499 32 M N 0.148 119.716 119.600 -0.054 0.000 2.108 32 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 32 M C 2.137 178.418 176.300 -0.031 0.000 1.066 32 M CA 2.180 57.386 55.300 -0.157 0.000 1.107 32 M CB -0.469 32.019 32.600 -0.187 0.000 1.356 32 M HN 0.459 nan 8.290 nan 0.000 0.406 33 A N -0.508 122.397 122.820 0.142 0.000 2.014 33 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 33 A C 1.938 179.712 177.584 0.317 0.000 1.163 33 A CA 1.985 54.253 52.037 0.386 0.000 0.652 33 A CB -0.730 18.418 19.000 0.247 0.000 0.808 33 A HN 0.724 nan 8.150 nan 0.000 0.449 34 T N -5.736 108.872 114.554 0.090 0.000 2.958 34 T HA 0.143 4.493 4.350 -0.000 0.000 0.256 34 T C 1.170 175.843 174.700 -0.045 0.000 0.983 34 T CA 0.122 62.257 62.100 0.057 0.000 0.924 34 T CB 0.204 69.094 68.868 0.036 0.000 1.136 34 T HN 0.230 nan 8.240 nan 0.000 0.506 35 Q N 1.032 120.701 119.800 -0.220 0.000 2.217 35 Q HA 0.418 4.758 4.340 -0.000 0.000 0.217 35 Q C 1.494 177.293 176.000 -0.335 0.000 0.844 35 Q CA 0.186 55.805 55.803 -0.306 0.000 0.957 35 Q CB 0.827 29.283 28.738 -0.470 0.000 1.127 35 Q HN 0.853 nan 8.270 nan 0.000 0.503 36 I N -4.692 115.701 120.570 -0.294 0.000 4.009 36 I HA 0.503 4.673 4.170 -0.000 0.000 0.331 36 I C 0.682 176.717 176.117 -0.137 0.000 1.462 36 I CA 0.090 61.260 61.300 -0.216 0.000 1.117 36 I CB 0.494 38.350 38.000 -0.240 0.000 1.091 36 I HN 0.049 nan 8.210 nan 0.000 0.410 37 G N 2.559 111.294 108.800 -0.109 0.000 2.149 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 37 G C -0.036 174.777 174.900 -0.145 0.000 1.018 37 G CA -0.048 44.996 45.100 -0.095 0.000 0.728 37 G HN 0.489 nan 8.290 nan 0.000 0.508 38 I N 0.471 120.919 120.570 -0.202 0.000 2.471 38 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 38 I C 0.651 176.482 176.117 -0.476 0.000 1.079 38 I CA -0.374 60.687 61.300 -0.399 0.000 1.398 38 I CB 1.130 38.786 38.000 -0.573 0.000 1.403 38 I HN 0.152 nan 8.210 nan 0.000 0.530 39 E N 5.700 125.651 120.200 -0.415 0.000 2.089 39 E HA 0.099 4.449 4.350 -0.000 0.000 0.284 39 E C -0.210 176.176 176.600 -0.358 0.000 1.023 39 E CA -0.029 56.206 56.400 -0.275 0.000 0.819 39 E CB 0.447 30.060 29.700 -0.145 0.000 1.076 39 E HN 0.381 nan 8.360 nan 0.000 0.396 40 W N 3.131 124.424 121.300 -0.011 0.000 2.576 40 W HA 0.094 4.754 4.660 0.000 0.000 0.270 40 W C 0.510 177.026 176.519 -0.005 0.000 1.255 40 W CA 0.064 57.406 57.345 -0.005 0.000 1.314 40 W CB 0.040 29.499 29.460 -0.002 0.000 1.101 40 W HN 0.612 nan 8.180 nan 0.000 0.595 41 N N 0.690 119.493 118.700 0.170 0.000 2.671 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.261 41 N C -2.169 173.408 175.510 0.112 0.000 1.053 41 N CA 0.502 53.613 53.050 0.100 0.000 0.732 41 N CB -0.659 37.856 38.487 0.048 0.000 0.887 41 N HN 0.029 nan 8.380 nan 0.000 0.546 42 P HA 0.155 nan 4.420 nan 0.000 0.275 42 P C -0.153 177.176 177.300 0.048 0.000 1.266 42 P CA -0.511 62.637 63.100 0.081 0.000 0.793 42 P CB 0.693 32.433 31.700 0.068 0.000 1.074 43 S N 0.182 115.901 115.700 0.031 0.000 2.549 43 S HA 0.110 4.580 4.470 -0.000 0.000 0.286 43 S C -1.495 173.116 174.600 0.018 0.000 1.314 43 S CA -0.964 57.248 58.200 0.020 0.000 1.062 43 S CB -0.314 62.894 63.200 0.012 0.000 0.865 43 S HN 0.229 nan 8.310 nan 0.000 0.498 44 P HA 0.029 nan 4.420 nan 0.000 0.225 44 P C -0.250 177.056 177.300 0.011 0.000 1.156 44 P CA 0.224 63.332 63.100 0.013 0.000 0.787 44 P CB 0.016 31.722 31.700 0.009 0.000 0.802 45 V N 0.718 120.637 119.914 0.009 0.000 2.506 45 V HA 0.107 4.227 4.120 -0.000 0.000 0.296 45 V C 1.830 177.929 176.094 0.007 0.000 1.004 45 V CA 1.810 64.115 62.300 0.007 0.000 1.150 45 V CB -0.896 30.929 31.823 0.005 0.000 0.911 45 V HN 0.567 nan 8.190 nan 0.000 0.476 46 G N 5.268 114.073 108.800 0.008 0.000 2.234 46 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 46 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 46 G C 0.893 175.798 174.900 0.008 0.000 0.987 46 G CA 0.902 46.006 45.100 0.007 0.000 0.625 46 G HN 0.907 nan 8.290 nan 0.000 0.532 47 R N -0.904 119.602 120.500 0.011 0.000 2.287 47 R HA 0.620 4.960 4.340 -0.000 0.000 0.197 47 R C 0.639 176.948 176.300 0.016 0.000 0.900 47 R CA 0.505 56.613 56.100 0.013 0.000 1.052 47 R CB 0.291 30.600 30.300 0.014 0.000 1.117 47 R HN 0.381 nan 8.270 nan 0.000 0.568 48 V N 2.128 122.052 119.914 0.017 0.000 2.472 48 V HA 0.328 4.448 4.120 -0.000 0.000 0.290 48 V C -0.453 175.654 176.094 0.021 0.000 1.037 48 V CA -0.599 61.713 62.300 0.020 0.000 0.908 48 V CB 1.800 33.635 31.823 0.020 0.000 0.985 48 V HN 0.284 nan 8.190 nan 0.000 0.454 49 T N 6.667 121.235 114.554 0.024 0.000 2.747 49 T HA 0.339 4.689 4.350 -0.000 0.000 0.301 49 T C -2.261 172.460 174.700 0.035 0.000 0.952 49 T CA -0.838 61.278 62.100 0.026 0.000 0.983 49 T CB 0.694 69.576 68.868 0.023 0.000 0.930 49 T HN 0.496 nan 8.240 nan 0.000 0.494 50 P HA 0.154 nan 4.420 nan 0.000 0.262 50 P C -0.249 177.094 177.300 0.071 0.000 1.182 50 P CA -0.097 63.039 63.100 0.060 0.000 0.761 50 P CB 0.523 32.262 31.700 0.064 0.000 0.795 51 K N 2.289 122.745 120.400 0.093 0.000 2.259 51 K HA 0.205 4.525 4.320 -0.000 0.000 0.249 51 K C -0.200 176.482 176.600 0.136 0.000 0.942 51 K CA -0.745 55.596 56.287 0.090 0.000 0.816 51 K CB 1.108 33.653 32.500 0.075 0.000 1.155 51 K HN 0.323 nan 8.250 nan 0.000 0.428 52 E N 3.717 123.961 120.200 0.072 0.000 2.465 52 E HA -0.111 4.239 4.350 -0.000 0.000 0.260 52 E C 0.238 176.865 176.600 0.045 0.000 0.980 52 E CA 0.410 56.813 56.400 0.005 0.000 0.927 52 E CB 0.324 29.984 29.700 -0.068 0.000 0.934 52 E HN 0.734 nan 8.360 nan 0.000 0.459 53 W N 3.998 125.298 121.300 0.001 0.000 3.097 53 W HA 0.146 4.806 4.660 -0.000 0.000 0.245 53 W C 0.775 177.295 176.519 0.001 0.000 1.120 53 W CA -0.396 56.950 57.345 0.001 0.000 1.468 53 W CB -0.127 29.334 29.460 0.001 0.000 0.851 53 W HN 0.317 nan 8.180 nan 0.000 0.692 54 R N 0.000 119.752 120.500 -1.246 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.451 56.100 -1.082 0.000 0.921 54 R CB 0.000 29.441 30.300 -1.432 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535