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 3nbn_1_F DATA FIRST_RESID 16 DATA SEQUENCE HSAVMERLRR RIELCRRHHS TCEARYEAVS PERLELERQH TFALHQRCIQ DATA SEQUENCE AKAKR 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.328 175.328 -0.000 0.000 0.993 16 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 16 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 17 S N -0.643 115.160 115.700 0.172 0.000 2.394 17 S HA -0.370 4.100 4.470 0.000 0.000 0.273 17 S C 1.660 176.291 174.600 0.053 0.000 1.383 17 S CA 3.161 61.409 58.200 0.080 0.000 1.557 17 S CB -1.669 61.562 63.200 0.051 0.000 2.068 17 S HN 0.929 nan 8.310 nan 0.000 0.740 18 A N 1.943 124.790 122.820 0.045 0.000 1.835 18 A HA 0.185 4.505 4.320 0.000 0.000 0.215 18 A C 2.632 180.229 177.584 0.022 0.000 1.199 18 A CA 2.825 54.875 52.037 0.023 0.000 0.615 18 A CB -1.255 17.750 19.000 0.009 0.000 0.838 18 A HN 1.536 nan 8.150 nan 0.000 0.444 19 V N -3.330 116.595 119.914 0.019 0.000 2.488 19 V HA -0.127 3.993 4.120 0.000 0.000 0.246 19 V C 2.407 178.530 176.094 0.047 0.000 1.046 19 V CA 2.067 64.376 62.300 0.016 0.000 1.053 19 V CB -0.939 30.875 31.823 -0.016 0.000 0.679 19 V HN 0.364 nan 8.190 nan 0.000 0.458 20 M N 0.499 120.156 119.600 0.095 0.000 2.117 20 M HA -0.059 4.421 4.480 0.000 0.000 0.262 20 M C 2.112 178.446 176.300 0.058 0.000 1.065 20 M CA 1.679 57.048 55.300 0.115 0.000 1.114 20 M CB -0.705 31.995 32.600 0.167 0.000 1.361 20 M HN 0.286 nan 8.290 nan 0.000 0.408 21 E N -0.539 119.688 120.200 0.045 0.000 2.204 21 E HA -0.182 4.168 4.350 0.000 0.000 0.194 21 E C 2.165 178.778 176.600 0.022 0.000 0.989 21 E CA 0.833 57.249 56.400 0.027 0.000 0.824 21 E CB -0.228 29.485 29.700 0.022 0.000 0.756 21 E HN 0.502 nan 8.360 nan 0.000 0.477 22 R N 0.140 120.654 120.500 0.023 0.000 2.073 22 R HA -0.090 4.250 4.340 0.000 0.000 0.229 22 R C 2.463 178.773 176.300 0.017 0.000 1.120 22 R CA 0.890 57.000 56.100 0.016 0.000 0.967 22 R CB -0.242 30.065 30.300 0.012 0.000 0.862 22 R HN 0.128 nan 8.270 nan 0.000 0.436 23 L N 0.984 122.221 121.223 0.023 0.000 2.056 23 L HA -0.074 4.266 4.340 0.000 0.000 0.207 23 L C 2.061 178.944 176.870 0.021 0.000 1.078 23 L CA 1.659 56.513 54.840 0.024 0.000 0.749 23 L CB -0.371 41.708 42.059 0.033 0.000 0.901 23 L HN 0.056 nan 8.230 nan 0.000 0.433 24 R N -0.509 120.005 120.500 0.023 0.000 2.103 24 R HA -0.231 4.109 4.340 0.000 0.000 0.242 24 R C 2.508 178.816 176.300 0.014 0.000 1.142 24 R CA 1.993 58.103 56.100 0.016 0.000 0.960 24 R CB -0.488 29.820 30.300 0.014 0.000 0.858 24 R HN 0.427 nan 8.270 nan 0.000 0.439 25 R N 0.789 121.298 120.500 0.014 0.000 2.090 25 R HA -0.109 4.231 4.340 0.000 0.000 0.228 25 R C 2.325 178.632 176.300 0.012 0.000 1.110 25 R CA 1.323 57.430 56.100 0.012 0.000 0.973 25 R CB -0.052 30.254 30.300 0.010 0.000 0.869 25 R HN 0.080 nan 8.270 nan 0.000 0.440 26 R N 0.614 121.121 120.500 0.012 0.000 2.075 26 R HA -0.094 4.247 4.340 0.000 0.000 0.230 26 R C 2.226 178.536 176.300 0.015 0.000 1.140 26 R CA 1.944 58.050 56.100 0.010 0.000 0.928 26 R CB -0.518 29.787 30.300 0.009 0.000 0.834 26 R HN 0.234 nan 8.270 nan 0.000 0.429 27 I N 1.129 121.709 120.570 0.017 0.000 2.143 27 I HA -0.347 3.823 4.170 0.000 0.000 0.245 27 I C 2.481 178.612 176.117 0.023 0.000 1.068 27 I CA 1.906 63.218 61.300 0.020 0.000 1.326 27 I CB -0.400 37.610 38.000 0.016 0.000 1.028 27 I HN 0.425 nan 8.210 nan 0.000 0.412 28 E N 1.161 121.372 120.200 0.019 0.000 2.130 28 E HA -0.252 4.098 4.350 0.000 0.000 0.196 28 E C 2.123 178.744 176.600 0.034 0.000 0.998 28 E CA 1.530 57.942 56.400 0.021 0.000 0.806 28 E CB -0.371 29.339 29.700 0.016 0.000 0.738 28 E HN 0.450 nan 8.360 nan 0.000 0.459 29 L N -0.226 121.016 121.223 0.033 0.000 2.005 29 L HA -0.221 4.119 4.340 0.000 0.000 0.207 29 L C 2.392 179.307 176.870 0.075 0.000 1.072 29 L CA 1.806 56.670 54.840 0.039 0.000 0.744 29 L CB -0.537 41.530 42.059 0.014 0.000 0.895 29 L HN 0.418 nan 8.230 nan 0.000 0.433 30 C N -0.780 118.562 119.300 0.070 0.000 2.413 30 C HA -0.210 4.250 4.460 0.000 0.000 0.278 30 C C 2.723 177.805 174.990 0.152 0.000 1.224 30 C CA 0.610 59.699 59.018 0.118 0.000 1.732 30 C CB -1.296 26.495 27.740 0.085 0.000 2.050 30 C HN 0.486 nan 8.230 nan 0.000 0.463 31 R N 0.846 121.396 120.500 0.082 0.000 2.143 31 R HA -0.170 4.170 4.340 0.000 0.000 0.239 31 R C 2.642 178.979 176.300 0.062 0.000 1.126 31 R CA 1.822 57.945 56.100 0.039 0.000 0.927 31 R CB -0.470 29.835 30.300 0.008 0.000 0.860 31 R HN 0.385 nan 8.270 nan 0.000 0.433 32 R N -0.434 120.109 120.500 0.071 0.000 2.091 32 R HA -0.191 4.149 4.340 0.000 0.000 0.238 32 R C 2.148 178.521 176.300 0.122 0.000 1.136 32 R CA 2.293 58.439 56.100 0.076 0.000 0.959 32 R CB -0.755 29.585 30.300 0.067 0.000 0.856 32 R HN 0.463 nan 8.270 nan 0.000 0.437 33 H N -0.170 118.935 119.070 0.059 0.000 2.256 33 H HA -0.148 4.408 4.556 0.000 0.000 0.299 33 H C 2.192 177.585 175.328 0.108 0.000 1.071 33 H CA 2.361 58.446 56.048 0.062 0.000 1.280 33 H CB -0.681 29.108 29.762 0.045 0.000 1.370 33 H HN 0.313 nan 8.280 nan 0.000 0.490 34 H N 0.241 119.298 119.070 -0.021 0.000 2.321 34 H HA -0.179 4.377 4.556 0.000 0.000 0.295 34 H C 2.435 177.699 175.328 -0.106 0.000 1.102 34 H CA 1.927 57.911 56.048 -0.106 0.000 1.266 34 H CB -0.864 28.892 29.762 -0.011 0.000 1.363 34 H HN 0.437 nan 8.280 nan 0.000 0.492 35 S N -0.661 115.164 115.700 0.208 0.000 2.401 35 S HA -0.243 4.227 4.470 0.000 0.000 0.236 35 S C 2.218 176.855 174.600 0.060 0.000 1.058 35 S CA 3.239 61.501 58.200 0.103 0.000 1.151 35 S CB -0.890 62.329 63.200 0.031 0.000 1.049 35 S HN 0.751 nan 8.310 nan 0.000 0.432 36 T N 0.834 115.391 114.554 0.006 0.000 2.803 36 T HA -0.125 4.225 4.350 0.000 0.000 0.269 36 T C 1.999 176.667 174.700 -0.054 0.000 1.052 36 T CA 1.376 63.466 62.100 -0.017 0.000 1.136 36 T CB -1.026 67.831 68.868 -0.018 0.000 0.864 36 T HN 0.548 nan 8.240 nan 0.000 0.467 37 C N 1.303 120.517 119.300 -0.143 0.000 2.610 37 C HA 0.026 4.486 4.460 0.000 0.000 0.285 37 C C 2.464 177.426 174.990 -0.046 0.000 1.267 37 C CA 0.115 59.032 59.018 -0.168 0.000 1.716 37 C CB -0.945 26.582 27.740 -0.356 0.000 2.117 37 C HN 0.574 nan 8.230 nan 0.000 0.481 38 E N 0.458 120.648 120.200 -0.016 0.000 2.499 38 E HA -0.077 4.274 4.350 0.000 0.000 0.207 38 E C 1.184 177.852 176.600 0.113 0.000 1.175 38 E CA 0.616 57.066 56.400 0.084 0.000 0.932 38 E CB -0.042 29.782 29.700 0.207 0.000 0.906 38 E HN 0.669 nan 8.360 nan 0.000 0.556 39 A N 0.126 122.993 122.820 0.079 0.000 2.295 39 A HA 0.052 4.372 4.320 0.000 0.000 0.193 39 A C 1.759 179.371 177.584 0.048 0.000 1.512 39 A CA 0.135 52.206 52.037 0.058 0.000 1.103 39 A CB 0.104 19.128 19.000 0.040 0.000 1.331 39 A HN 0.247 nan 8.150 nan 0.000 0.501 40 R N -1.468 119.064 120.500 0.054 0.000 2.062 40 R HA -0.071 4.270 4.340 0.000 0.000 0.226 40 R C 1.952 178.303 176.300 0.086 0.000 1.125 40 R CA 1.743 57.874 56.100 0.053 0.000 0.966 40 R CB -0.887 29.439 30.300 0.044 0.000 0.861 40 R HN 0.278 nan 8.270 nan 0.000 0.433 41 Y N 1.901 122.184 120.300 -0.028 0.000 2.114 41 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 41 Y C 2.075 177.965 175.900 -0.017 0.000 1.165 41 Y CA 2.222 60.306 58.100 -0.026 0.000 1.148 41 Y CB -0.335 38.103 38.460 -0.037 0.000 0.972 41 Y HN 0.221 nan 8.280 nan 0.000 0.504 42 E N -0.375 119.825 120.200 -0.001 0.000 2.150 42 E HA -0.115 4.235 4.350 0.000 0.000 0.193 42 E C 2.242 178.791 176.600 -0.085 0.000 0.985 42 E CA 1.232 57.584 56.400 -0.080 0.000 0.814 42 E CB -0.403 29.298 29.700 0.003 0.000 0.752 42 E HN 0.524 nan 8.360 nan 0.000 0.466 43 A N -0.122 122.673 122.820 -0.042 0.000 1.898 43 A HA -0.088 4.232 4.320 0.000 0.000 0.214 43 A C 2.329 179.882 177.584 -0.051 0.000 1.183 43 A CA 1.437 53.453 52.037 -0.035 0.000 0.622 43 A CB -0.574 18.419 19.000 -0.011 0.000 0.824 43 A HN 0.235 nan 8.150 nan 0.000 0.444 44 V N -1.243 118.636 119.914 -0.058 0.000 2.871 44 V HA -0.108 4.012 4.120 0.000 0.000 0.256 44 V C 2.435 178.469 176.094 -0.100 0.000 1.082 44 V CA 1.906 64.171 62.300 -0.059 0.000 1.105 44 V CB -1.181 30.625 31.823 -0.029 0.000 0.713 44 V HN 0.652 nan 8.190 nan 0.000 0.473 45 S N 1.648 117.242 115.700 -0.176 0.000 2.365 45 S HA -0.124 4.346 4.470 0.000 0.000 0.225 45 S C 0.203 174.724 174.600 -0.131 0.000 1.039 45 S CA 1.836 59.904 58.200 -0.221 0.000 1.033 45 S CB -1.799 61.181 63.200 -0.368 0.000 0.887 45 S HN 0.509 nan 8.310 nan 0.000 0.447 46 P HA -0.230 nan 4.420 nan 0.000 0.205 46 P C 1.549 178.815 177.300 -0.056 0.000 1.046 46 P CA 1.964 65.024 63.100 -0.068 0.000 0.968 46 P CB -0.376 31.291 31.700 -0.055 0.000 0.753 47 E N -0.723 119.448 120.200 -0.047 0.000 2.253 47 E HA -0.296 4.054 4.350 0.000 0.000 0.202 47 E C 2.176 178.755 176.600 -0.035 0.000 1.014 47 E CA 1.189 57.567 56.400 -0.036 0.000 0.823 47 E CB -0.158 29.525 29.700 -0.029 0.000 0.736 47 E HN 0.065 nan 8.360 nan 0.000 0.478 48 R N 0.304 120.774 120.500 -0.049 0.000 2.112 48 R HA 0.018 4.358 4.340 0.000 0.000 0.216 48 R C 2.703 178.979 176.300 -0.039 0.000 1.080 48 R CA 0.572 56.645 56.100 -0.043 0.000 0.996 48 R CB -0.226 30.040 30.300 -0.058 0.000 0.902 48 R HN 0.315 nan 8.270 nan 0.000 0.449 49 L N 1.121 122.314 121.223 -0.051 0.000 2.549 49 L HA -0.098 4.243 4.340 0.000 0.000 0.230 49 L C 1.415 178.274 176.870 -0.017 0.000 1.162 49 L CA 1.423 56.242 54.840 -0.036 0.000 0.834 49 L CB -0.020 42.011 42.059 -0.047 0.000 0.947 49 L HN 0.099 nan 8.230 nan 0.000 0.452 50 E N 0.184 120.373 120.200 -0.019 0.000 2.250 50 E HA -0.078 4.273 4.350 0.000 0.000 0.192 50 E C 1.719 178.324 176.600 0.008 0.000 0.986 50 E CA 0.655 57.048 56.400 -0.011 0.000 0.849 50 E CB -0.040 29.648 29.700 -0.020 0.000 0.797 50 E HN 0.566 nan 8.360 nan 0.000 0.482 51 L N 0.238 121.467 121.223 0.011 0.000 2.612 51 L HA 0.127 4.467 4.340 0.000 0.000 0.230 51 L C 1.396 178.294 176.870 0.046 0.000 1.140 51 L CA 0.413 55.270 54.840 0.029 0.000 0.896 51 L CB 0.257 42.321 42.059 0.007 0.000 1.065 51 L HN 0.015 nan 8.230 nan 0.000 0.447 52 E N -1.233 118.993 120.200 0.043 0.000 2.330 52 E HA -0.012 4.339 4.350 0.000 0.000 0.200 52 E C 2.018 178.677 176.600 0.098 0.000 0.922 52 E CA 0.236 56.673 56.400 0.062 0.000 0.935 52 E CB 0.227 29.942 29.700 0.026 0.000 0.917 52 E HN 0.110 nan 8.360 nan 0.000 0.491 53 R N 0.529 121.068 120.500 0.064 0.000 2.065 53 R HA -0.056 4.284 4.340 0.000 0.000 0.224 53 R C 2.277 178.639 176.300 0.104 0.000 1.161 53 R CA 1.677 57.813 56.100 0.060 0.000 0.923 53 R CB -1.246 29.056 30.300 0.003 0.000 0.822 53 R HN 0.312 nan 8.270 nan 0.000 0.437 54 Q N -0.013 119.830 119.800 0.071 0.000 2.290 54 Q HA -0.241 4.099 4.340 0.000 0.000 0.211 54 Q C 2.040 178.155 176.000 0.190 0.000 0.991 54 Q CA 1.637 57.499 55.803 0.098 0.000 0.893 54 Q CB -0.132 28.641 28.738 0.059 0.000 0.913 54 Q HN 0.437 nan 8.270 nan 0.000 0.428 55 H N -1.318 117.808 119.070 0.093 0.000 2.355 55 H HA -0.005 4.551 4.556 0.000 0.000 0.303 55 H C 1.242 176.636 175.328 0.111 0.000 1.061 55 H CA 1.606 57.708 56.048 0.090 0.000 1.368 55 H CB 0.280 30.075 29.762 0.055 0.000 1.412 55 H HN 0.227 nan 8.280 nan 0.000 0.523 56 T N 1.396 116.052 114.554 0.170 0.000 3.139 56 T HA -0.092 4.259 4.350 0.000 0.000 0.267 56 T C 1.169 175.957 174.700 0.148 0.000 1.164 56 T CA 0.585 62.756 62.100 0.119 0.000 1.075 56 T CB -0.378 68.559 68.868 0.115 0.000 0.904 56 T HN 0.185 nan 8.240 nan 0.000 0.540 57 F N 1.937 121.884 119.950 -0.005 0.000 2.231 57 F HA 0.459 4.986 4.527 0.000 0.000 0.267 57 F C 2.176 177.989 175.800 0.022 0.000 1.108 57 F CA 0.380 58.395 58.000 0.024 0.000 1.098 57 F CB -0.834 38.175 39.000 0.016 0.000 1.088 57 F HN 0.035 nan 8.300 nan 0.000 0.541 58 A N 0.127 122.925 122.820 -0.038 0.000 2.276 58 A HA -0.012 4.308 4.320 0.000 0.000 0.205 58 A C 1.561 179.042 177.584 -0.172 0.000 1.234 58 A CA 1.158 53.097 52.037 -0.164 0.000 0.797 58 A CB -1.172 17.819 19.000 -0.014 0.000 0.769 58 A HN 0.555 nan 8.150 nan 0.000 0.491 59 L N -2.495 118.628 121.223 -0.167 0.000 2.609 59 L HA 0.157 4.497 4.340 0.000 0.000 0.230 59 L C 2.132 178.953 176.870 -0.082 0.000 1.064 59 L CA 0.819 55.566 54.840 -0.154 0.000 0.873 59 L CB -0.243 41.683 42.059 -0.222 0.000 1.139 59 L HN 0.636 nan 8.230 nan 0.000 0.490 60 H N -0.249 118.723 119.070 -0.164 0.000 2.389 60 H HA -0.078 4.478 4.556 0.000 0.000 0.299 60 H C 0.545 175.770 175.328 -0.171 0.000 1.081 60 H CA 0.848 56.811 56.048 -0.141 0.000 1.345 60 H CB 0.409 30.098 29.762 -0.122 0.000 1.393 60 H HN 0.294 nan 8.280 nan 0.000 0.520 61 Q N 0.785 120.352 119.800 -0.387 0.000 3.047 61 Q HA 0.100 4.441 4.340 0.000 0.000 0.273 61 Q C 0.553 176.405 176.000 -0.247 0.000 1.243 61 Q CA 0.272 55.849 55.803 -0.376 0.000 0.929 61 Q CB 0.029 28.559 28.738 -0.346 0.000 1.721 61 Q HN 0.402 nan 8.270 nan 0.000 0.471 62 R N -2.391 117.971 120.500 -0.229 0.000 1.961 62 R HA -0.026 4.315 4.340 0.000 0.000 0.056 62 R C 1.253 177.478 176.300 -0.126 0.000 0.825 62 R CA 0.456 56.469 56.100 -0.144 0.000 3.086 62 R CB -0.906 29.328 30.300 -0.110 0.000 1.119 62 R HN 0.472 nan 8.270 nan 0.000 0.539 63 C N 0.900 120.114 119.300 -0.144 0.000 2.432 63 C HA 0.108 4.568 4.460 0.000 0.000 0.280 63 C C 2.079 176.994 174.990 -0.126 0.000 1.353 63 C CA 0.742 59.703 59.018 -0.094 0.000 1.766 63 C CB -0.587 27.139 27.740 -0.024 0.000 1.924 63 C HN 0.447 nan 8.230 nan 0.000 0.509 64 I N 0.293 120.724 120.570 -0.231 0.000 3.462 64 I HA 0.124 4.294 4.170 0.000 0.000 0.290 64 I C 1.962 177.996 176.117 -0.138 0.000 1.236 64 I CA 1.202 62.378 61.300 -0.207 0.000 1.418 64 I CB -0.112 37.682 38.000 -0.344 0.000 1.102 64 I HN 0.278 nan 8.210 nan 0.000 0.441 65 Q N -0.319 119.402 119.800 -0.133 0.000 2.319 65 Q HA 0.355 4.695 4.340 0.000 0.000 0.202 65 Q C 1.629 177.589 176.000 -0.067 0.000 0.896 65 Q CA 0.657 56.405 55.803 -0.092 0.000 0.942 65 Q CB 0.220 28.903 28.738 -0.091 0.000 1.083 65 Q HN 0.395 nan 8.270 nan 0.000 0.510 66 A N -0.102 122.680 122.820 -0.065 0.000 2.303 66 A HA 0.101 4.421 4.320 0.000 0.000 0.217 66 A C 1.705 179.267 177.584 -0.037 0.000 1.205 66 A CA 0.218 52.228 52.037 -0.045 0.000 0.875 66 A CB 0.244 19.220 19.000 -0.040 0.000 0.910 66 A HN -0.083 nan 8.150 nan 0.000 0.501 67 K N 0.241 120.616 120.400 -0.043 0.000 2.243 67 K HA 0.218 4.538 4.320 0.000 0.000 0.201 67 K C 1.586 178.168 176.600 -0.030 0.000 1.051 67 K CA 1.006 57.274 56.287 -0.032 0.000 0.970 67 K CB -0.235 32.246 32.500 -0.032 0.000 0.755 67 K HN 0.362 nan 8.250 nan 0.000 0.465 68 A N 0.202 122.999 122.820 -0.039 0.000 2.259 68 A HA 0.032 4.353 4.320 0.000 0.000 0.208 68 A C 1.454 179.021 177.584 -0.028 0.000 1.201 68 A CA 0.811 52.828 52.037 -0.034 0.000 0.824 68 A CB 0.030 19.005 19.000 -0.042 0.000 0.838 68 A HN 0.014 nan 8.150 nan 0.000 0.485 69 K N -1.010 119.374 120.400 -0.026 0.000 2.391 69 K HA 0.300 4.620 4.320 0.000 0.000 0.197 69 K C 0.420 177.010 176.600 -0.017 0.000 1.087 69 K CA -0.100 56.174 56.287 -0.021 0.000 1.012 69 K CB 0.281 32.768 32.500 -0.022 0.000 0.925 69 K HN 0.387 nan 8.250 nan 0.000 0.547 70 R N 0.000 120.490 120.500 -0.016 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 70 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535