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 1fca_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVINEACIS CGACEPECPV DAISQGGSRY VIDADTCIDC GACAGVCPVD DATA SEQUENCE APVQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.693 177.584 0.182 0.000 1.274 1 A CA 0.000 52.118 52.037 0.135 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 Y N 0.794 121.100 120.300 0.010 0.000 2.374 2 Y HA 0.710 nan 4.550 nan 0.000 0.322 2 Y C -0.641 175.268 175.900 0.014 0.000 1.275 2 Y CA -0.428 57.678 58.100 0.011 0.000 1.307 2 Y CB 1.928 40.394 38.460 0.011 0.000 1.282 2 Y HN -0.400 8.106 8.280 0.377 0.000 0.509 3 V N 1.644 121.638 119.914 0.134 0.000 2.760 3 V HA 0.397 nan 4.120 nan 0.000 0.309 3 V C -1.995 174.155 176.094 0.092 0.000 1.077 3 V CA -2.108 60.246 62.300 0.090 0.000 0.910 3 V CB 4.370 36.215 31.823 0.037 0.000 1.008 3 V HN 0.702 8.938 8.190 0.077 0.000 0.424 4 I N 7.087 127.712 120.570 0.092 0.000 2.396 4 I HA 0.228 nan 4.170 nan 0.000 0.289 4 I C -0.998 175.155 176.117 0.060 0.000 1.056 4 I CA -0.488 60.863 61.300 0.085 0.000 1.365 4 I CB 0.009 38.071 38.000 0.103 0.000 1.407 4 I HN 0.328 8.592 8.210 0.090 0.000 0.509 5 N N 8.753 127.481 118.700 0.046 0.000 2.443 5 N HA 0.124 nan 4.740 nan 0.000 0.294 5 N C 0.822 176.352 175.510 0.033 0.000 1.289 5 N CA -0.776 52.293 53.050 0.032 0.000 0.966 5 N CB 0.840 39.338 38.487 0.019 0.000 1.122 5 N HN 0.015 8.316 8.380 0.048 0.108 0.569 6 E N -1.510 118.704 120.200 0.025 0.000 2.478 6 E HA -0.233 nan 4.350 nan 0.000 0.198 6 E C 0.221 176.835 176.600 0.024 0.000 1.046 6 E CA 2.368 58.783 56.400 0.025 0.000 0.870 6 E CB -0.366 29.344 29.700 0.018 0.000 0.818 6 E HN 0.692 9.063 8.360 0.019 0.000 0.527 7 A N -1.094 121.739 122.820 0.021 0.000 2.168 7 A HA -0.078 nan 4.320 nan 0.000 0.215 7 A C 0.008 177.604 177.584 0.019 0.000 1.152 7 A CA -0.049 51.998 52.037 0.017 0.000 0.716 7 A CB -0.211 18.796 19.000 0.013 0.000 0.794 7 A HN -0.241 7.873 8.150 0.021 0.049 0.465 8 C N -1.167 118.151 119.300 0.029 0.000 2.523 8 C HA -0.195 nan 4.460 nan 0.000 0.406 8 C C 0.851 175.861 174.990 0.033 0.000 1.449 8 C CA 1.254 60.291 59.018 0.031 0.000 1.588 8 C CB -0.429 27.351 27.740 0.066 0.000 2.514 8 C HN -0.657 7.550 8.230 0.035 0.044 0.606 9 I N 1.974 122.551 120.570 0.011 0.000 3.904 9 I HA 0.173 nan 4.170 nan 0.000 0.333 9 I C -0.232 175.901 176.117 0.027 0.000 1.361 9 I CA -0.092 61.218 61.300 0.016 0.000 1.116 9 I CB -0.081 37.919 38.000 0.001 0.000 1.028 9 I HN 0.224 8.427 8.210 -0.011 0.000 0.398 10 S N -0.623 115.101 115.700 0.039 0.000 3.682 10 S HA -0.430 nan 4.470 nan 0.000 0.354 10 S C 0.788 175.382 174.600 -0.011 0.000 1.034 10 S CA 0.688 58.952 58.200 0.106 0.000 1.084 10 S CB -1.529 61.821 63.200 0.250 0.000 0.903 10 S HN 0.004 8.257 8.310 0.029 0.075 0.470 11 C N -3.224 115.993 119.300 -0.138 0.000 2.448 11 C HA 0.018 nan 4.460 nan 0.000 0.280 11 C C 1.294 176.175 174.990 -0.181 0.000 1.398 11 C CA 0.602 59.549 59.018 -0.118 0.000 1.774 11 C CB -0.845 26.833 27.740 -0.103 0.000 1.888 11 C HN 0.366 8.502 8.230 -0.157 0.000 0.519 12 G N 0.893 109.413 108.800 -0.466 0.000 2.179 12 G HA2 -0.393 nan 3.960 nan 0.000 0.260 12 G HA3 -0.393 nan 3.960 nan 0.000 0.260 12 G C 0.408 175.149 174.900 -0.264 0.000 0.977 12 G CA 0.095 44.912 45.100 -0.471 0.000 0.641 12 G HN 0.058 7.896 8.290 -0.700 0.032 0.533 13 A N 0.439 123.129 122.820 -0.216 0.000 2.067 13 A HA -0.101 nan 4.320 nan 0.000 0.219 13 A C 0.596 178.115 177.584 -0.108 0.000 1.158 13 A CA 2.547 54.511 52.037 -0.122 0.000 0.661 13 A CB -0.375 18.568 19.000 -0.095 0.000 0.801 13 A HN -0.386 7.568 8.150 -0.240 0.052 0.452 14 C N -5.273 113.937 119.300 -0.149 0.000 2.485 14 C HA 0.108 nan 4.460 nan 0.000 0.277 14 C C 1.979 176.942 174.990 -0.044 0.000 1.376 14 C CA -0.284 58.679 59.018 -0.092 0.000 1.759 14 C CB -0.983 26.701 27.740 -0.094 0.000 1.970 14 C HN 0.039 8.141 8.230 -0.214 0.000 0.509 15 E N 2.603 122.790 120.200 -0.022 0.000 2.049 15 E HA -0.204 nan 4.350 nan 0.000 0.198 15 E C -0.825 175.794 176.600 0.032 0.000 1.007 15 E CA 4.247 60.685 56.400 0.064 0.000 0.809 15 E CB -1.501 28.298 29.700 0.164 0.000 0.749 15 E HN -0.485 7.822 8.360 -0.088 0.000 0.450 16 P HA -0.121 nan 4.420 nan 0.000 0.222 16 P C 0.170 177.466 177.300 -0.007 0.000 1.147 16 P CA 1.686 64.789 63.100 0.005 0.000 0.790 16 P CB -0.361 31.340 31.700 0.002 0.000 0.780 17 E N -3.490 116.700 120.200 -0.017 0.000 2.442 17 E HA -0.010 nan 4.350 nan 0.000 0.195 17 E C -0.352 176.228 176.600 -0.032 0.000 1.030 17 E CA -0.857 55.528 56.400 -0.026 0.000 0.869 17 E CB -0.169 29.509 29.700 -0.036 0.000 0.857 17 E HN -0.229 7.958 8.360 -0.019 0.161 0.505 18 C N 3.308 122.592 119.300 -0.027 0.000 2.657 18 C HA 0.275 nan 4.460 nan 0.000 0.404 18 C C 0.631 175.605 174.990 -0.026 0.000 1.369 18 C CA -2.505 56.492 59.018 -0.034 0.000 1.665 18 C CB -0.250 27.478 27.740 -0.020 0.000 2.453 18 C HN -0.559 7.620 8.230 -0.016 0.041 0.599 19 P HA -0.132 nan 4.420 nan 0.000 0.222 19 P C -0.632 176.658 177.300 -0.016 0.000 1.147 19 P CA 2.137 65.223 63.100 -0.023 0.000 0.790 19 P CB -0.161 31.522 31.700 -0.027 0.000 0.780 20 V N -8.527 111.377 119.914 -0.016 0.000 3.319 20 V HA 0.290 nan 4.120 nan 0.000 0.317 20 V C -0.501 175.591 176.094 -0.004 0.000 1.411 20 V CA -1.285 61.009 62.300 -0.009 0.000 1.112 20 V CB -0.328 31.490 31.823 -0.009 0.000 1.031 20 V HN -0.582 7.553 8.190 -0.023 0.041 0.448 21 D N -0.343 120.055 120.400 -0.002 0.000 2.708 21 D HA -0.317 nan 4.640 nan 0.000 0.236 21 D C -0.058 176.248 176.300 0.010 0.000 1.146 21 D CA 0.744 54.748 54.000 0.006 0.000 0.662 21 D CB -1.994 38.809 40.800 0.006 0.000 1.059 21 D HN -0.123 8.077 8.370 -0.006 0.166 0.428 22 A N -3.032 119.794 122.820 0.009 0.000 2.208 22 A HA -0.108 nan 4.320 nan 0.000 0.209 22 A C -1.052 176.549 177.584 0.029 0.000 1.161 22 A CA 1.370 53.415 52.037 0.015 0.000 0.782 22 A CB 1.120 20.126 19.000 0.010 0.000 0.816 22 A HN -0.349 7.786 8.150 0.002 0.016 0.477 23 I N -2.713 117.882 120.570 0.042 0.000 2.392 23 I HA 0.263 nan 4.170 nan 0.000 0.295 23 I C -0.996 175.171 176.117 0.083 0.000 0.985 23 I CA -1.082 60.266 61.300 0.081 0.000 1.221 23 I CB 1.330 39.398 38.000 0.112 0.000 1.366 23 I HN -0.523 7.659 8.210 0.035 0.049 0.467 24 S N 5.566 121.297 115.700 0.053 0.000 2.618 24 S HA 0.433 nan 4.470 nan 0.000 0.277 24 S C -2.075 172.357 174.600 -0.280 0.000 1.138 24 S CA -2.169 56.006 58.200 -0.043 0.000 0.844 24 S CB 3.138 66.303 63.200 -0.057 0.000 1.127 24 S HN 0.411 8.752 8.310 0.051 0.000 0.474 25 Q N 1.882 121.375 119.800 -0.513 0.000 2.313 25 Q HA 0.047 nan 4.340 nan 0.000 0.266 25 Q C -0.386 175.339 176.000 -0.458 0.000 0.989 25 Q CA 0.241 55.478 55.803 -0.944 0.000 0.890 25 Q CB 0.816 29.163 28.738 -0.650 0.000 1.200 25 Q HN 0.392 8.483 8.270 -0.299 0.000 0.396 26 G N 3.830 112.397 108.800 -0.389 0.000 3.042 26 G HA2 0.252 nan 3.960 nan 0.000 0.278 26 G HA3 0.252 nan 3.960 nan 0.000 0.278 26 G C -1.522 173.306 174.900 -0.120 0.000 1.371 26 G CA -1.060 43.934 45.100 -0.178 0.000 1.009 26 G HN -0.393 7.590 8.290 -0.511 0.000 0.523 27 G N -2.394 106.366 108.800 -0.066 0.000 2.364 27 G HA2 0.093 nan 3.960 nan 0.000 0.267 27 G HA3 0.093 nan 3.960 nan 0.000 0.267 27 G C 0.202 175.092 174.900 -0.016 0.000 1.233 27 G CA 0.354 45.432 45.100 -0.036 0.000 0.885 27 G HN 0.029 8.284 8.290 -0.059 0.000 0.490 28 S N 2.142 117.841 115.700 -0.001 0.000 1.537 28 S HA -0.299 nan 4.470 nan 0.000 0.241 28 S C -0.926 173.704 174.600 0.050 0.000 0.763 28 S CA 1.633 59.846 58.200 0.021 0.000 1.304 28 S CB -0.929 62.282 63.200 0.018 0.000 1.584 28 S HN 0.626 8.934 8.310 -0.004 0.000 0.514 29 R N 0.080 120.610 120.500 0.051 0.000 2.799 29 R HA 0.333 nan 4.340 nan 0.000 0.270 29 R C -1.510 174.860 176.300 0.117 0.000 1.010 29 R CA -1.366 54.807 56.100 0.121 0.000 0.916 29 R CB 2.038 32.399 30.300 0.101 0.000 1.228 29 R HN -0.734 7.468 8.270 0.017 0.079 0.469 30 Y N -0.722 119.584 120.300 0.010 0.000 2.357 30 Y HA 0.134 nan 4.550 nan 0.000 0.340 30 Y C 0.194 176.102 175.900 0.014 0.000 1.260 30 Y CA 1.412 59.519 58.100 0.011 0.000 1.425 30 Y CB 0.758 39.224 38.460 0.010 0.000 1.326 30 Y HN -0.484 8.091 8.280 0.491 0.000 0.580 31 V N -0.709 119.259 119.914 0.090 0.000 2.789 31 V HA 0.395 nan 4.120 nan 0.000 0.311 31 V C -1.497 174.638 176.094 0.067 0.000 1.073 31 V CA -2.080 60.255 62.300 0.059 0.000 0.921 31 V CB 2.867 34.697 31.823 0.012 0.000 1.009 31 V HN 0.768 8.987 8.190 0.049 0.000 0.426 32 I N 1.717 122.326 120.570 0.066 0.000 2.392 32 I HA 0.333 nan 4.170 nan 0.000 0.295 32 I C -0.977 175.166 176.117 0.043 0.000 0.985 32 I CA -0.959 60.378 61.300 0.061 0.000 1.221 32 I CB 1.785 39.834 38.000 0.082 0.000 1.366 32 I HN 0.059 8.308 8.210 0.066 0.000 0.467 33 D N 7.140 127.560 120.400 0.034 0.000 2.352 33 D HA 0.031 nan 4.640 nan 0.000 0.245 33 D C -0.111 176.207 176.300 0.031 0.000 1.224 33 D CA -1.202 52.813 54.000 0.025 0.000 0.879 33 D CB 0.858 41.668 40.800 0.017 0.000 1.057 33 D HN 0.255 8.539 8.370 0.033 0.105 0.491 34 A N 6.193 129.033 122.820 0.032 0.000 2.121 34 A HA -0.140 nan 4.320 nan 0.000 0.218 34 A C 0.933 178.535 177.584 0.029 0.000 1.154 34 A CA 2.259 54.318 52.037 0.037 0.000 0.679 34 A CB -0.152 18.869 19.000 0.034 0.000 0.795 34 A HN 0.390 8.558 8.150 0.029 0.000 0.458 35 D N -3.046 117.366 120.400 0.021 0.000 2.349 35 D HA 0.018 nan 4.640 nan 0.000 0.224 35 D C 0.673 176.983 176.300 0.016 0.000 1.029 35 D CA 1.117 55.127 54.000 0.017 0.000 0.879 35 D CB 0.112 40.920 40.800 0.012 0.000 0.906 35 D HN -0.220 8.337 8.370 0.020 -0.175 0.528 36 T N -1.502 113.062 114.554 0.018 0.000 2.989 36 T HA 0.017 nan 4.350 nan 0.000 0.250 36 T C -0.078 174.631 174.700 0.014 0.000 0.981 36 T CA 0.277 62.385 62.100 0.013 0.000 0.980 36 T CB 1.473 70.347 68.868 0.010 0.000 1.133 36 T HN -0.541 7.534 8.240 0.021 0.178 0.489 37 C N 4.374 123.688 119.300 0.023 0.000 2.590 37 C HA -0.056 nan 4.460 nan 0.000 0.411 37 C C 0.084 175.091 174.990 0.028 0.000 1.420 37 C CA 1.312 60.344 59.018 0.023 0.000 1.643 37 C CB -0.003 27.769 27.740 0.053 0.000 2.528 37 C HN -0.348 7.899 8.230 0.028 0.000 0.606 38 I N 3.076 123.651 120.570 0.008 0.000 3.877 38 I HA 0.355 nan 4.170 nan 0.000 0.332 38 I C -0.766 175.366 176.117 0.025 0.000 1.525 38 I CA -1.390 59.920 61.300 0.017 0.000 1.146 38 I CB -0.078 37.924 38.000 0.003 0.000 1.137 38 I HN -0.185 8.016 8.210 -0.015 0.000 0.424 39 D N -1.095 119.331 120.400 0.044 0.000 2.870 39 D HA -0.358 nan 4.640 nan 0.000 0.228 39 D C 0.763 177.065 176.300 0.003 0.000 1.147 39 D CA 1.332 55.405 54.000 0.121 0.000 0.757 39 D CB -2.360 38.562 40.800 0.202 0.000 1.091 39 D HN 0.092 8.418 8.370 0.039 0.067 0.429 40 C N -4.406 114.816 119.300 -0.129 0.000 2.448 40 C HA 0.113 nan 4.460 nan 0.000 0.280 40 C C 1.386 176.277 174.990 -0.166 0.000 1.398 40 C CA 0.604 59.556 59.018 -0.110 0.000 1.774 40 C CB -0.888 26.793 27.740 -0.099 0.000 1.888 40 C HN 0.232 8.370 8.230 -0.153 0.000 0.519 41 G N 0.806 109.345 108.800 -0.435 0.000 2.184 41 G HA2 -0.412 nan 3.960 nan 0.000 0.264 41 G HA3 -0.412 nan 3.960 nan 0.000 0.264 41 G C 0.220 174.983 174.900 -0.228 0.000 0.975 41 G CA 0.106 44.971 45.100 -0.391 0.000 0.642 41 G HN 0.136 7.971 8.290 -0.706 0.031 0.536 42 A N 0.558 123.257 122.820 -0.201 0.000 1.908 42 A HA -0.289 nan 4.320 nan 0.000 0.218 42 A C 1.284 178.805 177.584 -0.105 0.000 1.181 42 A CA 3.082 55.048 52.037 -0.118 0.000 0.627 42 A CB -0.427 18.515 19.000 -0.098 0.000 0.818 42 A HN -0.390 7.563 8.150 -0.230 0.059 0.445 43 C N -5.146 114.069 119.300 -0.142 0.000 2.425 43 C HA -0.258 nan 4.460 nan 0.000 0.277 43 C C 1.868 176.827 174.990 -0.051 0.000 1.280 43 C CA 0.932 59.895 59.018 -0.093 0.000 1.744 43 C CB -1.983 25.702 27.740 -0.090 0.000 1.989 43 C HN 0.322 8.427 8.230 -0.209 0.000 0.491 44 A N 1.174 123.974 122.820 -0.033 0.000 1.969 44 A HA -0.147 nan 4.320 nan 0.000 0.218 44 A C 2.703 180.295 177.584 0.014 0.000 1.169 44 A CA 2.380 54.441 52.037 0.040 0.000 0.635 44 A CB -0.779 18.305 19.000 0.140 0.000 0.810 44 A HN -0.487 7.603 8.150 -0.101 0.000 0.445 45 G N -1.194 107.601 108.800 -0.008 0.000 2.448 45 G HA2 -0.268 nan 3.960 nan 0.000 0.219 45 G HA3 -0.268 nan 3.960 nan 0.000 0.219 45 G C 0.500 175.390 174.900 -0.017 0.000 1.127 45 G CA 1.897 46.991 45.100 -0.010 0.000 0.766 45 G HN -0.327 7.862 8.290 -0.027 0.084 0.552 46 V N -7.015 112.882 119.914 -0.028 0.000 3.542 46 V HA 0.381 nan 4.120 nan 0.000 0.296 46 V C -0.387 175.684 176.094 -0.038 0.000 1.364 46 V CA -2.163 60.117 62.300 -0.033 0.000 1.118 46 V CB -0.660 31.138 31.823 -0.041 0.000 0.972 46 V HN -0.446 7.704 8.190 -0.035 0.019 0.430 47 C N 4.468 123.750 119.300 -0.030 0.000 2.373 47 C HA 0.522 nan 4.460 nan 0.000 0.354 47 C C 0.617 175.594 174.990 -0.022 0.000 1.249 47 C CA -2.623 56.375 59.018 -0.033 0.000 1.784 47 C CB -0.473 27.256 27.740 -0.017 0.000 2.408 47 C HN -0.403 7.635 8.230 -0.020 0.181 0.542 48 P HA -0.119 nan 4.420 nan 0.000 0.220 48 P C -0.362 176.931 177.300 -0.011 0.000 1.148 48 P CA 2.180 65.269 63.100 -0.019 0.000 0.803 48 P CB -0.089 31.596 31.700 -0.023 0.000 0.782 49 V N -8.002 111.905 119.914 -0.011 0.000 3.483 49 V HA 0.253 nan 4.120 nan 0.000 0.301 49 V C -0.184 175.912 176.094 0.004 0.000 1.389 49 V CA -1.450 60.848 62.300 -0.003 0.000 1.101 49 V CB -0.447 31.374 31.823 -0.003 0.000 0.971 49 V HN -0.488 7.661 8.190 -0.018 0.031 0.434 50 D N 0.902 121.307 120.400 0.007 0.000 2.686 50 D HA -0.320 nan 4.640 nan 0.000 0.235 50 D C -0.096 176.221 176.300 0.028 0.000 1.160 50 D CA 0.335 54.348 54.000 0.020 0.000 0.645 50 D CB -0.796 40.015 40.800 0.019 0.000 1.039 50 D HN -0.217 7.973 8.370 0.001 0.181 0.423 51 A N -2.079 120.757 122.820 0.027 0.000 1.968 51 A HA -0.027 nan 4.320 nan 0.000 0.217 51 A C -1.798 175.822 177.584 0.061 0.000 1.169 51 A CA 2.319 54.377 52.037 0.035 0.000 0.638 51 A CB -0.559 18.459 19.000 0.030 0.000 0.812 51 A HN -0.411 7.749 8.150 0.016 0.000 0.446 52 P HA 0.006 nan 4.420 nan 0.000 0.271 52 P C -1.548 175.870 177.300 0.198 0.000 1.233 52 P CA 0.174 63.387 63.100 0.189 0.000 0.764 52 P CB -0.252 31.582 31.700 0.223 0.000 0.825 53 V N 0.581 120.529 119.914 0.058 0.000 2.823 53 V HA 0.456 nan 4.120 nan 0.000 0.312 53 V C -1.605 174.168 176.094 -0.534 0.000 1.072 53 V CA -3.032 59.163 62.300 -0.175 0.000 0.937 53 V CB 3.143 34.903 31.823 -0.105 0.000 1.013 53 V HN 0.539 8.768 8.190 0.065 0.000 0.430 54 Q N 4.257 123.532 119.800 -0.876 0.000 2.297 54 Q HA 0.132 nan 4.340 nan 0.000 0.267 54 Q C -0.976 174.811 176.000 -0.356 0.000 1.006 54 Q CA 0.310 55.577 55.803 -0.893 0.000 0.896 54 Q CB 0.668 28.973 28.738 -0.722 0.000 1.186 54 Q HN 0.384 8.244 8.270 -0.684 0.000 0.392 55 A N 0.000 122.684 122.820 -0.226 0.000 2.254 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 55 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 55 A HN 0.000 8.014 8.150 -0.227 0.000 0.486