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 2db7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGGYFDAHAL AXDYRSLGFR ECLAEVARYL SIIEGLDASD PLRVRLVSHL DATA SEQUENCE NNYASQR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.689 174.600 0.148 0.000 1.055 1 S CA 0.000 58.280 58.200 0.133 0.000 1.107 1 S CB 0.000 63.254 63.200 0.090 0.000 0.593 2 G N 1.739 110.602 108.800 0.105 0.000 2.583 2 G HA2 -0.034 3.927 3.960 0.001 0.000 0.292 2 G HA3 -0.034 3.927 3.960 0.001 0.000 0.292 2 G C 0.903 175.869 174.900 0.111 0.000 1.203 2 G CA 0.517 45.673 45.100 0.094 0.000 0.987 2 G HN 2.193 nan 8.290 nan 0.000 0.554 3 G N -0.585 108.285 108.800 0.118 0.000 2.920 3 G HA2 0.381 4.341 3.960 0.001 0.000 0.208 3 G HA3 0.381 4.341 3.960 0.001 0.000 0.208 3 G C 0.392 175.394 174.900 0.171 0.000 1.159 3 G CA 1.127 46.297 45.100 0.116 0.000 0.784 3 G HN 0.947 nan 8.290 nan 0.000 0.535 4 Y N 0.440 120.785 120.300 0.076 0.000 2.330 4 Y HA 0.632 5.183 4.550 0.001 0.000 0.336 4 Y C -1.372 174.614 175.900 0.143 0.000 1.036 4 Y CA -2.511 55.642 58.100 0.089 0.000 1.125 4 Y CB 1.072 39.558 38.460 0.043 0.000 1.194 4 Y HN -0.054 nan 8.280 nan 0.000 0.469 5 F N 6.254 125.737 119.950 -0.779 0.000 2.482 5 F HA 0.303 4.830 4.527 0.001 0.000 0.331 5 F C -0.335 174.940 175.800 -0.875 0.000 1.115 5 F CA -1.128 56.526 58.000 -0.577 0.000 0.955 5 F CB 0.911 39.737 39.000 -0.290 0.000 1.136 5 F HN 0.528 nan 8.300 nan 0.000 0.452 6 D N 5.140 124.742 120.400 -1.331 0.000 2.489 6 D HA 0.175 4.816 4.640 0.001 0.000 0.237 6 D C 0.920 176.713 176.300 -0.846 0.000 1.212 6 D CA 0.396 53.914 54.000 -0.803 0.000 1.058 6 D CB 0.788 41.348 40.800 -0.399 0.000 1.098 6 D HN 0.695 nan 8.370 nan 0.000 0.509 7 A N 3.759 126.325 122.820 -0.424 0.000 2.119 7 A HA -0.171 4.150 4.320 0.001 0.000 0.217 7 A C 1.954 179.544 177.584 0.009 0.000 1.153 7 A CA 0.698 52.711 52.037 -0.041 0.000 0.692 7 A CB -0.505 18.570 19.000 0.125 0.000 0.799 7 A HN 0.725 nan 8.150 nan 0.000 0.458 8 H N 0.076 119.107 119.070 -0.064 0.000 2.363 8 H HA 0.023 4.580 4.556 0.001 0.000 0.301 8 H C 2.184 177.502 175.328 -0.017 0.000 1.074 8 H CA 1.462 57.504 56.048 -0.011 0.000 1.354 8 H CB -0.102 29.665 29.762 0.009 0.000 1.397 8 H HN 0.403 nan 8.280 nan 0.000 0.516 9 A N 1.409 124.229 122.820 0.000 0.000 1.933 9 A HA -0.129 4.192 4.320 0.001 0.000 0.218 9 A C 2.504 180.059 177.584 -0.048 0.000 1.175 9 A CA 1.324 53.343 52.037 -0.031 0.000 0.628 9 A CB -0.761 18.209 19.000 -0.050 0.000 0.814 9 A HN 0.426 nan 8.150 nan 0.000 0.444 10 L N -0.165 121.043 121.223 -0.025 0.000 2.046 10 L HA 0.124 4.465 4.340 0.001 0.000 0.208 10 L C 1.750 178.698 176.870 0.130 0.000 1.077 10 L CA 1.329 56.227 54.840 0.097 0.000 0.747 10 L CB -1.072 41.130 42.059 0.239 0.000 0.896 10 L HN 0.400 nan 8.230 nan 0.000 0.432 14 Y N 1.720 122.017 120.300 -0.005 0.000 2.509 14 Y HA 0.063 4.613 4.550 0.000 0.000 0.293 14 Y C 2.496 178.414 175.900 0.029 0.000 1.133 14 Y CA 1.188 59.295 58.100 0.011 0.000 1.283 14 Y CB 0.146 38.608 38.460 0.004 0.000 1.001 14 Y HN -0.073 nan 8.280 nan 0.000 0.555 15 R N 0.091 120.679 120.500 0.147 0.000 2.073 15 R HA -0.171 4.170 4.340 0.001 0.000 0.234 15 R C 2.438 178.819 176.300 0.134 0.000 1.134 15 R CA 1.796 57.973 56.100 0.128 0.000 0.952 15 R CB -0.305 30.047 30.300 0.087 0.000 0.850 15 R HN 0.379 nan 8.270 nan 0.000 0.433 16 S N 0.360 116.100 115.700 0.066 0.000 2.402 16 S HA -0.095 4.375 4.470 0.001 0.000 0.229 16 S C 2.072 176.733 174.600 0.102 0.000 1.021 16 S CA 0.906 59.140 58.200 0.056 0.000 0.974 16 S CB -0.395 62.791 63.200 -0.023 0.000 0.800 16 S HN 0.333 nan 8.310 nan 0.000 0.484 17 L N 1.244 122.493 121.223 0.043 0.000 2.072 17 L HA 0.082 4.423 4.340 0.001 0.000 0.205 17 L C 3.029 179.954 176.870 0.092 0.000 1.079 17 L CA 1.182 56.036 54.840 0.023 0.000 0.752 17 L CB -1.250 40.748 42.059 -0.102 0.000 0.906 17 L HN 0.521 nan 8.230 nan 0.000 0.436 18 G N -0.446 108.434 108.800 0.133 0.000 2.408 18 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 18 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 18 G C 1.524 176.500 174.900 0.127 0.000 1.150 18 G CA 0.375 45.552 45.100 0.127 0.000 0.776 18 G HN 0.263 nan 8.290 nan 0.000 0.542 19 F N 1.300 121.273 119.950 0.039 0.000 2.102 19 F HA 0.005 4.532 4.527 0.001 0.000 0.298 19 F C 2.872 178.689 175.800 0.029 0.000 1.105 19 F CA 1.506 59.530 58.000 0.039 0.000 1.239 19 F CB 0.055 39.092 39.000 0.061 0.000 0.991 19 F HN -0.022 nan 8.300 nan 0.000 0.474 20 R N -0.042 120.637 120.500 0.297 0.000 2.189 20 R HA -0.139 4.201 4.340 0.001 0.000 0.218 20 R C 2.179 178.515 176.300 0.059 0.000 1.074 20 R CA 1.149 57.358 56.100 0.181 0.000 0.991 20 R CB -0.379 30.015 30.300 0.156 0.000 0.883 20 R HN 0.459 nan 8.270 nan 0.000 0.457 21 E N 0.319 120.543 120.200 0.040 0.000 2.106 21 E HA -0.225 4.125 4.350 0.001 0.000 0.192 21 E C 1.954 178.538 176.600 -0.026 0.000 0.984 21 E CA 1.235 57.643 56.400 0.014 0.000 0.806 21 E CB -0.042 29.671 29.700 0.023 0.000 0.750 21 E HN 0.362 nan 8.360 nan 0.000 0.458 22 C N 0.442 119.694 119.300 -0.081 0.000 2.446 22 C HA -0.011 4.449 4.460 0.001 0.000 0.277 22 C C 2.618 177.525 174.990 -0.137 0.000 1.275 22 C CA 0.531 59.465 59.018 -0.140 0.000 1.727 22 C CB -1.184 26.408 27.740 -0.248 0.000 2.010 22 C HN 0.615 nan 8.230 nan 0.000 0.486 23 L N 1.442 122.579 121.223 -0.143 0.000 2.042 23 L HA -0.030 4.311 4.340 0.001 0.000 0.210 23 L C 2.808 179.672 176.870 -0.010 0.000 1.076 23 L CA 1.976 56.775 54.840 -0.069 0.000 0.749 23 L CB -0.562 41.512 42.059 0.024 0.000 0.893 23 L HN 0.433 nan 8.230 nan 0.000 0.432 24 A N -0.500 122.322 122.820 0.003 0.000 1.902 24 A HA -0.266 4.054 4.320 0.001 0.000 0.217 24 A C 2.110 179.705 177.584 0.019 0.000 1.181 24 A CA 1.808 53.855 52.037 0.017 0.000 0.623 24 A CB -0.590 18.421 19.000 0.020 0.000 0.818 24 A HN 0.541 nan 8.150 nan 0.000 0.443 25 E N -0.060 120.144 120.200 0.006 0.000 2.150 25 E HA -0.085 4.266 4.350 0.001 0.000 0.193 25 E C 1.795 178.426 176.600 0.051 0.000 0.985 25 E CA 1.276 57.689 56.400 0.023 0.000 0.814 25 E CB -0.408 29.289 29.700 -0.005 0.000 0.752 25 E HN 0.249 nan 8.360 nan 0.000 0.466 26 V N 0.715 120.639 119.914 0.018 0.000 2.295 26 V HA -0.274 3.847 4.120 0.001 0.000 0.246 26 V C 2.365 178.514 176.094 0.092 0.000 1.049 26 V CA 1.911 64.237 62.300 0.043 0.000 1.024 26 V CB -0.982 30.838 31.823 -0.004 0.000 0.648 26 V HN 0.444 nan 8.190 nan 0.000 0.447 27 A N 0.010 122.865 122.820 0.058 0.000 1.902 27 A HA -0.264 4.057 4.320 0.001 0.000 0.217 27 A C 2.412 180.026 177.584 0.050 0.000 1.181 27 A CA 2.128 54.196 52.037 0.051 0.000 0.623 27 A CB -0.582 18.440 19.000 0.037 0.000 0.818 27 A HN 0.513 nan 8.150 nan 0.000 0.443 28 R N -2.013 118.521 120.500 0.057 0.000 2.073 28 R HA -0.195 4.145 4.340 0.001 0.000 0.234 28 R C 2.106 178.435 176.300 0.047 0.000 1.134 28 R CA 1.961 58.088 56.100 0.045 0.000 0.952 28 R CB -0.586 29.743 30.300 0.049 0.000 0.850 28 R HN 0.572 nan 8.270 nan 0.000 0.433 29 Y N 1.343 121.636 120.300 -0.011 0.000 2.128 29 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 29 Y C 1.959 177.853 175.900 -0.010 0.000 1.154 29 Y CA 1.919 60.012 58.100 -0.012 0.000 1.149 29 Y CB -0.295 38.155 38.460 -0.017 0.000 0.976 29 Y HN 0.048 nan 8.280 nan 0.000 0.505 30 L N -0.996 120.250 121.223 0.038 0.000 2.083 30 L HA -0.215 4.126 4.340 0.001 0.000 0.209 30 L C 2.796 179.607 176.870 -0.098 0.000 1.083 30 L CA 1.589 56.409 54.840 -0.032 0.000 0.752 30 L CB -0.809 41.289 42.059 0.065 0.000 0.899 30 L HN 0.257 nan 8.230 nan 0.000 0.433 31 S N 0.157 115.819 115.700 -0.063 0.000 2.345 31 S HA -0.061 4.410 4.470 0.001 0.000 0.219 31 S C 1.908 176.455 174.600 -0.089 0.000 1.031 31 S CA 0.978 59.143 58.200 -0.057 0.000 0.984 31 S CB -0.052 63.133 63.200 -0.025 0.000 0.874 31 S HN 0.290 nan 8.310 nan 0.000 0.451 32 I N 1.004 121.509 120.570 -0.108 0.000 2.400 32 I HA -0.027 4.143 4.170 0.001 0.000 0.248 32 I C 1.946 177.960 176.117 -0.173 0.000 1.109 32 I CA 0.564 61.798 61.300 -0.111 0.000 1.425 32 I CB -0.177 37.778 38.000 -0.075 0.000 1.094 32 I HN 0.310 nan 8.210 nan 0.000 0.425 33 I N 0.432 120.810 120.570 -0.320 0.000 2.296 33 I HA -0.093 4.077 4.170 0.001 0.000 0.242 33 I C 2.267 178.163 176.117 -0.368 0.000 1.087 33 I CA 1.326 62.378 61.300 -0.412 0.000 1.393 33 I CB -1.132 36.393 38.000 -0.792 0.000 1.093 33 I HN 0.202 nan 8.210 nan 0.000 0.421 34 E N 0.777 120.717 120.200 -0.433 0.000 2.481 34 E HA 0.069 4.420 4.350 0.001 0.000 0.195 34 E C 1.350 177.872 176.600 -0.130 0.000 1.047 34 E CA 0.626 56.889 56.400 -0.229 0.000 0.867 34 E CB -0.073 29.526 29.700 -0.168 0.000 0.858 34 E HN 0.537 nan 8.360 nan 0.000 0.513 35 G N 1.855 110.576 108.800 -0.131 0.000 2.249 35 G HA2 -0.290 3.671 3.960 0.001 0.000 0.273 35 G HA3 -0.290 3.671 3.960 0.001 0.000 0.273 35 G C 0.123 174.991 174.900 -0.054 0.000 1.036 35 G CA 0.268 45.320 45.100 -0.080 0.000 0.824 35 G HN 0.216 nan 8.290 nan 0.000 0.504 36 L N 1.454 122.646 121.223 -0.052 0.000 2.260 36 L HA 0.387 4.727 4.340 0.001 0.000 0.289 36 L C 0.818 177.676 176.870 -0.020 0.000 1.057 36 L CA -0.891 53.932 54.840 -0.027 0.000 0.811 36 L CB 0.537 42.587 42.059 -0.016 0.000 1.184 36 L HN 0.413 nan 8.230 nan 0.000 0.429 37 D N 2.572 122.964 120.400 -0.014 0.000 2.393 37 D HA 0.120 4.760 4.640 0.001 0.000 0.246 37 D C 1.193 177.491 176.300 -0.002 0.000 1.275 37 D CA -0.115 53.880 54.000 -0.010 0.000 0.979 37 D CB 0.852 41.647 40.800 -0.008 0.000 1.101 37 D HN 0.450 nan 8.370 nan 0.000 0.505 38 A N -0.394 122.426 122.820 0.000 0.000 2.131 38 A HA -0.114 4.206 4.320 0.001 0.000 0.220 38 A C 1.931 179.520 177.584 0.007 0.000 1.158 38 A CA 1.412 53.452 52.037 0.005 0.000 0.665 38 A CB -0.656 18.347 19.000 0.005 0.000 0.795 38 A HN 0.421 nan 8.150 nan 0.000 0.460 39 S N -0.751 114.952 115.700 0.005 0.000 2.540 39 S HA 0.084 4.555 4.470 0.001 0.000 0.218 39 S C 0.230 174.834 174.600 0.007 0.000 0.977 39 S CA -0.270 57.934 58.200 0.006 0.000 0.918 39 S CB -0.219 62.984 63.200 0.004 0.000 0.806 39 S HN 0.708 nan 8.310 nan 0.000 0.496 40 D N 2.407 122.810 120.400 0.006 0.000 2.487 40 D HA 0.078 4.719 4.640 0.001 0.000 0.243 40 D C -1.591 174.716 176.300 0.010 0.000 1.154 40 D CA -1.367 52.637 54.000 0.006 0.000 0.876 40 D CB 0.981 41.783 40.800 0.004 0.000 1.161 40 D HN -0.029 nan 8.370 nan 0.000 0.478 41 P HA -0.181 nan 4.420 nan 0.000 0.214 41 P C 1.366 178.674 177.300 0.014 0.000 1.163 41 P CA 0.519 63.626 63.100 0.012 0.000 0.889 41 P CB 0.074 31.779 31.700 0.008 0.000 0.790 42 L N -0.185 121.045 121.223 0.012 0.000 2.017 42 L HA -0.111 4.230 4.340 0.001 0.000 0.208 42 L C 2.530 179.414 176.870 0.023 0.000 1.073 42 L CA 1.810 56.659 54.840 0.014 0.000 0.745 42 L CB -1.118 40.949 42.059 0.012 0.000 0.894 42 L HN -0.212 nan 8.230 nan 0.000 0.432 43 R N -1.001 119.514 120.500 0.024 0.000 2.083 43 R HA -0.145 4.195 4.340 0.001 0.000 0.237 43 R C 2.030 178.352 176.300 0.036 0.000 1.137 43 R CA 2.118 58.236 56.100 0.031 0.000 0.951 43 R CB -0.435 29.879 30.300 0.023 0.000 0.851 43 R HN 0.342 nan 8.270 nan 0.000 0.434 44 V N 1.189 121.122 119.914 0.032 0.000 2.358 44 V HA -0.196 3.925 4.120 0.001 0.000 0.246 44 V C 2.550 178.673 176.094 0.049 0.000 1.047 44 V CA 1.915 64.237 62.300 0.037 0.000 1.035 44 V CB -0.535 31.305 31.823 0.029 0.000 0.658 44 V HN 0.392 nan 8.190 nan 0.000 0.452 45 R N -0.658 119.868 120.500 0.044 0.000 2.073 45 R HA -0.143 4.197 4.340 0.001 0.000 0.234 45 R C 2.251 178.599 176.300 0.080 0.000 1.134 45 R CA 1.597 57.729 56.100 0.053 0.000 0.952 45 R CB -0.574 29.743 30.300 0.028 0.000 0.850 45 R HN 0.381 nan 8.270 nan 0.000 0.433 46 L N 0.758 122.018 121.223 0.063 0.000 2.027 46 L HA -0.120 4.220 4.340 0.001 0.000 0.206 46 L C 2.091 179.034 176.870 0.122 0.000 1.074 46 L CA 1.607 56.495 54.840 0.081 0.000 0.745 46 L CB -0.453 41.632 42.059 0.044 0.000 0.898 46 L HN -0.109 nan 8.230 nan 0.000 0.433 47 V N 0.018 119.986 119.914 0.089 0.000 2.343 47 V HA -0.252 3.869 4.120 0.001 0.000 0.247 47 V C 2.782 178.941 176.094 0.108 0.000 1.051 47 V CA 1.734 64.087 62.300 0.088 0.000 1.036 47 V CB -1.039 30.823 31.823 0.064 0.000 0.654 47 V HN 0.750 nan 8.190 nan 0.000 0.451 48 S N -0.169 115.594 115.700 0.105 0.000 2.383 48 S HA -0.294 4.176 4.470 0.001 0.000 0.227 48 S C 1.953 176.632 174.600 0.132 0.000 1.026 48 S CA 1.701 59.962 58.200 0.101 0.000 0.981 48 S CB -0.713 62.537 63.200 0.083 0.000 0.818 48 S HN 0.766 nan 8.310 nan 0.000 0.472 49 H N 1.964 121.081 119.070 0.078 0.000 2.319 49 H HA 0.089 4.645 4.556 0.000 0.000 0.299 49 H C 1.833 177.258 175.328 0.162 0.000 1.092 49 H CA 1.993 58.101 56.048 0.100 0.000 1.302 49 H CB -0.521 29.284 29.762 0.072 0.000 1.373 49 H HN 0.368 nan 8.280 nan 0.000 0.497 50 L N -0.278 121.028 121.223 0.138 0.000 2.083 50 L HA -0.156 4.185 4.340 0.001 0.000 0.209 50 L C 2.257 179.280 176.870 0.253 0.000 1.083 50 L CA 1.599 56.568 54.840 0.215 0.000 0.752 50 L CB -0.488 41.691 42.059 0.201 0.000 0.899 50 L HN 0.417 nan 8.230 nan 0.000 0.433 51 N N -0.180 118.611 118.700 0.151 0.000 2.084 51 N HA -0.166 4.574 4.740 0.001 0.000 0.190 51 N C 1.593 177.127 175.510 0.039 0.000 1.030 51 N CA 1.159 54.271 53.050 0.103 0.000 0.849 51 N CB 0.010 38.541 38.487 0.073 0.000 1.012 51 N HN 0.315 nan 8.380 nan 0.000 0.423 52 N N 0.122 118.832 118.700 0.017 0.000 2.244 52 N HA -0.172 4.568 4.740 0.001 0.000 0.183 52 N C 1.441 176.907 175.510 -0.073 0.000 1.016 52 N CA 0.732 53.766 53.050 -0.027 0.000 0.866 52 N CB -0.438 38.041 38.487 -0.012 0.000 0.980 52 N HN 0.381 nan 8.380 nan 0.000 0.430 53 Y N 1.724 121.891 120.300 -0.221 0.000 2.145 53 Y HA -0.131 4.419 4.550 0.001 0.000 0.286 53 Y C 2.365 178.077 175.900 -0.313 0.000 1.145 53 Y CA 1.779 59.726 58.100 -0.256 0.000 1.148 53 Y CB -0.389 37.929 38.460 -0.236 0.000 0.981 53 Y HN 0.069 nan 8.280 nan 0.000 0.507 54 A N -0.309 122.370 122.820 -0.235 0.000 1.902 54 A HA -0.204 4.116 4.320 0.001 0.000 0.217 54 A C 2.443 179.858 177.584 -0.282 0.000 1.181 54 A CA 2.238 54.015 52.037 -0.433 0.000 0.623 54 A CB -1.383 17.426 19.000 -0.318 0.000 0.818 54 A HN 0.610 nan 8.150 nan 0.000 0.443 55 S N -0.314 115.282 115.700 -0.173 0.000 2.368 55 S HA -0.269 4.201 4.470 0.001 0.000 0.225 55 S C 1.960 176.464 174.600 -0.160 0.000 1.030 55 S CA 1.463 59.585 58.200 -0.131 0.000 0.999 55 S CB -0.642 62.510 63.200 -0.079 0.000 0.844 55 S HN 0.676 nan 8.310 nan 0.000 0.459 56 Q N 1.064 120.741 119.800 -0.205 0.000 2.096 56 Q HA -0.014 4.326 4.340 0.001 0.000 0.204 56 Q C 1.169 177.026 176.000 -0.238 0.000 0.982 56 Q CA 0.939 56.614 55.803 -0.213 0.000 0.850 56 Q CB -0.108 28.476 28.738 -0.256 0.000 0.901 56 Q HN 0.596 nan 8.270 nan 0.000 0.422 57 R N 0.000 120.306 120.500 -0.324 0.000 2.786 57 R HA 0.000 4.340 4.340 0.001 0.000 0.208 57 R CA 0.000 55.931 56.100 -0.281 0.000 0.921 57 R CB 0.000 30.080 30.300 -0.366 0.000 0.687 57 R HN 0.000 nan 8.270 nan 0.000 0.535