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 3nmd_1_E DATA FIRST_RESID 3 DATA SEQUENCE SLRDLQYALQ EKIEELRQRD ALIDELELEL DQKDELIQXL QNELDKYRSV DATA SEQUENCE I 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.012 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 L N 3.276 124.506 121.223 0.012 0.000 2.095 4 L HA 0.350 4.690 4.340 0.001 0.000 0.204 4 L C 2.667 179.554 176.870 0.028 0.000 1.080 4 L CA 2.630 57.480 54.840 0.018 0.000 0.759 4 L CB -0.729 41.339 42.059 0.014 0.000 0.914 4 L HN 0.354 nan 8.230 nan 0.000 0.439 5 R N -0.337 120.178 120.500 0.025 0.000 2.120 5 R HA -0.169 4.171 4.340 0.001 0.000 0.234 5 R C 1.830 178.165 176.300 0.059 0.000 1.123 5 R CA 1.920 58.043 56.100 0.038 0.000 0.975 5 R CB -1.835 28.478 30.300 0.020 0.000 0.866 5 R HN 0.550 nan 8.270 nan 0.000 0.446 6 D N 0.576 120.997 120.400 0.035 0.000 2.117 6 D HA -0.048 4.593 4.640 0.001 0.000 0.198 6 D C 2.038 178.391 176.300 0.089 0.000 0.982 6 D CA 1.075 55.099 54.000 0.041 0.000 0.828 6 D CB -0.126 40.680 40.800 0.009 0.000 0.967 6 D HN 0.403 nan 8.370 nan 0.000 0.464 7 L N 0.444 121.704 121.223 0.062 0.000 2.017 7 L HA -0.204 4.136 4.340 0.001 0.000 0.208 7 L C 2.517 179.428 176.870 0.068 0.000 1.073 7 L CA 1.220 56.095 54.840 0.057 0.000 0.745 7 L CB -0.378 41.702 42.059 0.035 0.000 0.894 7 L HN 0.042 nan 8.230 nan 0.000 0.432 8 Q N -1.222 118.620 119.800 0.071 0.000 2.096 8 Q HA -0.277 4.063 4.340 0.001 0.000 0.204 8 Q C 2.056 178.104 176.000 0.080 0.000 0.982 8 Q CA 2.018 57.858 55.803 0.062 0.000 0.850 8 Q CB -0.241 28.532 28.738 0.058 0.000 0.901 8 Q HN 0.455 nan 8.270 nan 0.000 0.422 9 Y N 0.253 120.553 120.300 -0.000 0.000 2.314 9 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 9 Y C 2.083 177.983 175.900 -0.000 0.000 1.129 9 Y CA 1.045 59.145 58.100 -0.000 0.000 1.201 9 Y CB -0.150 38.310 38.460 -0.000 0.000 0.999 9 Y HN 0.077 nan 8.280 nan 0.000 0.541 10 A N -0.350 122.582 122.820 0.187 0.000 1.929 10 A HA -0.114 4.206 4.320 0.001 0.000 0.216 10 A C 2.079 179.675 177.584 0.019 0.000 1.176 10 A CA 1.405 53.508 52.037 0.110 0.000 0.628 10 A CB -1.041 18.017 19.000 0.098 0.000 0.816 10 A HN 0.484 nan 8.150 nan 0.000 0.444 11 L N -0.530 120.699 121.223 0.010 0.000 2.017 11 L HA -0.178 4.162 4.340 0.001 0.000 0.208 11 L C 2.395 179.235 176.870 -0.051 0.000 1.073 11 L CA 2.449 57.281 54.840 -0.014 0.000 0.745 11 L CB -0.731 41.325 42.059 -0.005 0.000 0.894 11 L HN 0.385 nan 8.230 nan 0.000 0.432 12 Q N -0.321 119.423 119.800 -0.093 0.000 2.124 12 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 12 Q C 2.232 178.131 176.000 -0.167 0.000 0.977 12 Q CA 1.946 57.663 55.803 -0.144 0.000 0.850 12 Q CB -0.174 28.433 28.738 -0.219 0.000 0.901 12 Q HN 0.680 nan 8.270 nan 0.000 0.429 13 E N -0.315 119.767 120.200 -0.197 0.000 2.051 13 E HA -0.205 4.145 4.350 0.001 0.000 0.192 13 E C 1.492 178.051 176.600 -0.068 0.000 0.991 13 E CA 0.992 57.306 56.400 -0.143 0.000 0.799 13 E CB 0.121 29.765 29.700 -0.093 0.000 0.748 13 E HN 0.092 nan 8.360 nan 0.000 0.449 14 K N 0.309 120.682 120.400 -0.045 0.000 2.147 14 K HA -0.109 4.212 4.320 0.001 0.000 0.205 14 K C 2.188 178.771 176.600 -0.029 0.000 1.049 14 K CA 0.885 57.157 56.287 -0.025 0.000 0.936 14 K CB -0.172 32.321 32.500 -0.013 0.000 0.722 14 K HN 0.334 nan 8.250 nan 0.000 0.446 15 I N 0.860 121.406 120.570 -0.039 0.000 2.252 15 I HA -0.254 3.917 4.170 0.001 0.000 0.245 15 I C 2.512 178.608 176.117 -0.036 0.000 1.102 15 I CA 1.131 62.410 61.300 -0.035 0.000 1.385 15 I CB -0.175 37.802 38.000 -0.039 0.000 1.064 15 I HN 0.122 nan 8.210 nan 0.000 0.414 16 E N 1.556 121.727 120.200 -0.047 0.000 2.072 16 E HA -0.231 4.120 4.350 0.001 0.000 0.191 16 E C 1.921 178.504 176.600 -0.029 0.000 0.985 16 E CA 1.552 57.927 56.400 -0.042 0.000 0.801 16 E CB -0.111 29.556 29.700 -0.056 0.000 0.750 16 E HN 0.419 nan 8.360 nan 0.000 0.452 17 E N 0.092 120.276 120.200 -0.027 0.000 2.118 17 E HA -0.178 4.172 4.350 0.001 0.000 0.195 17 E C 2.208 178.800 176.600 -0.013 0.000 0.992 17 E CA 1.193 57.583 56.400 -0.017 0.000 0.804 17 E CB -0.190 29.502 29.700 -0.012 0.000 0.741 17 E HN 0.305 nan 8.360 nan 0.000 0.458 18 L N 0.507 121.721 121.223 -0.015 0.000 2.093 18 L HA -0.173 4.167 4.340 0.001 0.000 0.208 18 L C 2.745 179.607 176.870 -0.012 0.000 1.085 18 L CA 0.980 55.812 54.840 -0.012 0.000 0.755 18 L CB -0.211 41.840 42.059 -0.013 0.000 0.904 18 L HN 0.083 nan 8.230 nan 0.000 0.435 19 R N -0.203 120.288 120.500 -0.015 0.000 2.092 19 R HA -0.185 4.155 4.340 0.001 0.000 0.231 19 R C 2.178 178.471 176.300 -0.011 0.000 1.119 19 R CA 1.468 57.560 56.100 -0.014 0.000 0.970 19 R CB -0.030 30.260 30.300 -0.017 0.000 0.864 19 R HN 0.490 nan 8.270 nan 0.000 0.440 20 Q N -0.538 119.255 119.800 -0.011 0.000 2.083 20 Q HA -0.087 4.254 4.340 0.001 0.000 0.198 20 Q C 2.161 178.157 176.000 -0.007 0.000 0.969 20 Q CA 0.928 56.726 55.803 -0.009 0.000 0.838 20 Q CB 0.013 28.746 28.738 -0.009 0.000 0.900 20 Q HN 0.193 nan 8.270 nan 0.000 0.436 21 R N 1.010 121.507 120.500 -0.007 0.000 2.073 21 R HA -0.120 4.220 4.340 0.001 0.000 0.234 21 R C 1.609 177.906 176.300 -0.005 0.000 1.134 21 R CA 1.270 57.367 56.100 -0.005 0.000 0.952 21 R CB -0.682 29.616 30.300 -0.005 0.000 0.850 21 R HN 0.344 nan 8.270 nan 0.000 0.433 22 D N 0.713 121.110 120.400 -0.006 0.000 2.144 22 D HA -0.086 4.554 4.640 0.001 0.000 0.199 22 D C 1.769 178.066 176.300 -0.005 0.000 0.984 22 D CA 1.493 55.490 54.000 -0.005 0.000 0.834 22 D CB -0.134 40.662 40.800 -0.006 0.000 0.955 22 D HN 0.217 nan 8.370 nan 0.000 0.465 23 A N 0.747 123.563 122.820 -0.005 0.000 1.930 23 A HA -0.078 4.243 4.320 0.001 0.000 0.217 23 A C 2.262 179.844 177.584 -0.004 0.000 1.175 23 A CA 0.598 52.633 52.037 -0.005 0.000 0.627 23 A CB -0.664 18.333 19.000 -0.005 0.000 0.815 23 A HN 0.239 nan 8.150 nan 0.000 0.443 24 L N -0.495 120.726 121.223 -0.004 0.000 2.046 24 L HA -0.157 4.183 4.340 0.001 0.000 0.208 24 L C 2.427 179.296 176.870 -0.002 0.000 1.077 24 L CA 1.586 56.424 54.840 -0.003 0.000 0.747 24 L CB -0.325 41.733 42.059 -0.003 0.000 0.896 24 L HN 0.423 nan 8.230 nan 0.000 0.432 25 I N -0.141 120.428 120.570 -0.003 0.000 2.179 25 I HA -0.340 3.831 4.170 0.001 0.000 0.242 25 I C 2.115 178.230 176.117 -0.002 0.000 1.088 25 I CA 1.343 62.642 61.300 -0.002 0.000 1.357 25 I CB -0.381 37.617 38.000 -0.003 0.000 1.051 25 I HN 0.281 nan 8.210 nan 0.000 0.409 26 D N 0.441 120.839 120.400 -0.003 0.000 2.123 26 D HA -0.245 4.395 4.640 0.001 0.000 0.196 26 D C 2.027 178.326 176.300 -0.002 0.000 0.992 26 D CA 1.368 55.367 54.000 -0.002 0.000 0.833 26 D CB -0.241 40.557 40.800 -0.003 0.000 0.954 26 D HN 0.293 nan 8.370 nan 0.000 0.455 27 E N 0.666 120.865 120.200 -0.002 0.000 2.077 27 E HA -0.103 4.248 4.350 0.001 0.000 0.193 27 E C 2.202 178.801 176.600 -0.001 0.000 0.989 27 E CA 0.794 57.193 56.400 -0.002 0.000 0.800 27 E CB -0.439 29.260 29.700 -0.002 0.000 0.746 27 E HN 0.274 nan 8.360 nan 0.000 0.452 28 L N 0.275 121.497 121.223 -0.002 0.000 2.141 28 L HA -0.094 4.247 4.340 0.001 0.000 0.209 28 L C 2.426 179.295 176.870 -0.001 0.000 1.094 28 L CA 1.377 56.217 54.840 -0.001 0.000 0.763 28 L CB -0.417 41.641 42.059 -0.001 0.000 0.908 28 L HN 0.183 nan 8.230 nan 0.000 0.437 29 E N -0.046 120.154 120.200 -0.001 0.000 2.077 29 E HA -0.225 4.126 4.350 0.001 0.000 0.193 29 E C 2.146 178.745 176.600 -0.001 0.000 0.989 29 E CA 0.863 57.262 56.400 -0.001 0.000 0.800 29 E CB -0.058 29.641 29.700 -0.001 0.000 0.746 29 E HN 0.223 nan 8.360 nan 0.000 0.452 30 L N 1.422 122.645 121.223 -0.001 0.000 2.083 30 L HA -0.170 4.171 4.340 0.001 0.000 0.209 30 L C 1.950 178.819 176.870 -0.000 0.000 1.083 30 L CA 1.677 56.517 54.840 -0.001 0.000 0.752 30 L CB -0.521 41.538 42.059 -0.001 0.000 0.899 30 L HN 0.110 nan 8.230 nan 0.000 0.433 31 E N -1.018 119.181 120.200 -0.001 0.000 2.107 31 E HA -0.166 4.184 4.350 0.001 0.000 0.191 31 E C 2.317 178.917 176.600 -0.001 0.000 0.982 31 E CA 0.671 57.070 56.400 -0.001 0.000 0.809 31 E CB -0.103 29.596 29.700 -0.001 0.000 0.756 31 E HN 0.408 nan 8.360 nan 0.000 0.459 32 L N 1.171 122.394 121.223 -0.001 0.000 2.056 32 L HA -0.192 4.149 4.340 0.001 0.000 0.207 32 L C 1.919 178.789 176.870 -0.000 0.000 1.078 32 L CA 0.921 55.760 54.840 -0.001 0.000 0.749 32 L CB -0.220 41.839 42.059 -0.001 0.000 0.901 32 L HN 0.048 nan 8.230 nan 0.000 0.433 33 D N -0.563 119.837 120.400 -0.000 0.000 2.149 33 D HA -0.221 4.420 4.640 0.001 0.000 0.198 33 D C 2.164 178.464 176.300 0.001 0.000 0.990 33 D CA 0.931 54.931 54.000 0.000 0.000 0.839 33 D CB -0.118 40.682 40.800 0.000 0.000 0.948 33 D HN 0.249 nan 8.370 nan 0.000 0.460 34 Q N 0.849 120.649 119.800 0.000 0.000 2.119 34 Q HA -0.120 4.221 4.340 0.001 0.000 0.201 34 Q C 1.771 177.772 176.000 0.001 0.000 0.972 34 Q CA 1.058 56.861 55.803 0.001 0.000 0.847 34 Q CB 0.135 28.874 28.738 0.000 0.000 0.903 34 Q HN 0.269 nan 8.270 nan 0.000 0.433 35 K N 0.396 120.796 120.400 0.000 0.000 2.097 35 K HA -0.129 4.192 4.320 0.001 0.000 0.205 35 K C 1.669 178.269 176.600 0.000 0.000 1.050 35 K CA 1.241 57.528 56.287 -0.000 0.000 0.938 35 K CB -0.024 32.475 32.500 -0.001 0.000 0.718 35 K HN 0.201 nan 8.250 nan 0.000 0.442 36 D N 1.240 121.641 120.400 0.001 0.000 2.144 36 D HA -0.131 4.510 4.640 0.001 0.000 0.199 36 D C 1.781 178.082 176.300 0.002 0.000 0.984 36 D CA 1.087 55.088 54.000 0.001 0.000 0.834 36 D CB -0.014 40.786 40.800 0.001 0.000 0.955 36 D HN 0.319 nan 8.370 nan 0.000 0.465 37 E N 0.361 120.563 120.200 0.002 0.000 2.077 37 E HA -0.116 4.234 4.350 0.001 0.000 0.193 37 E C 2.270 178.873 176.600 0.004 0.000 0.989 37 E CA 0.240 56.642 56.400 0.003 0.000 0.800 37 E CB -0.060 29.642 29.700 0.003 0.000 0.746 37 E HN 0.235 nan 8.360 nan 0.000 0.452 38 L N 0.938 122.163 121.223 0.003 0.000 2.046 38 L HA -0.178 4.163 4.340 0.001 0.000 0.208 38 L C 2.326 179.198 176.870 0.003 0.000 1.077 38 L CA 1.113 55.955 54.840 0.003 0.000 0.747 38 L CB -0.126 41.933 42.059 0.001 0.000 0.896 38 L HN 0.195 nan 8.230 nan 0.000 0.432 39 I N -0.644 119.927 120.570 0.002 0.000 2.226 39 I HA -0.269 3.902 4.170 0.001 0.000 0.245 39 I C 1.829 177.949 176.117 0.005 0.000 1.100 39 I CA 0.637 61.938 61.300 0.002 0.000 1.374 39 I CB -0.148 37.853 38.000 0.001 0.000 1.057 39 I HN 0.429 nan 8.210 nan 0.000 0.413 43 Q N 0.721 120.530 119.800 0.016 0.000 2.119 43 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 43 Q C 1.534 177.553 176.000 0.031 0.000 0.972 43 Q CA 1.679 57.493 55.803 0.019 0.000 0.847 43 Q CB 0.032 28.778 28.738 0.013 0.000 0.903 43 Q HN 0.420 nan 8.270 nan 0.000 0.433 44 N N 0.900 119.618 118.700 0.031 0.000 2.104 44 N HA -0.204 4.536 4.740 0.001 0.000 0.190 44 N C 1.533 177.078 175.510 0.059 0.000 1.024 44 N CA 1.227 54.299 53.050 0.036 0.000 0.853 44 N CB -0.165 38.339 38.487 0.028 0.000 1.008 44 N HN 0.342 nan 8.380 nan 0.000 0.424 45 E N 0.433 120.678 120.200 0.075 0.000 2.106 45 E HA -0.067 4.284 4.350 0.001 0.000 0.192 45 E C 2.022 178.750 176.600 0.213 0.000 0.984 45 E CA 0.442 56.926 56.400 0.139 0.000 0.806 45 E CB -0.020 29.755 29.700 0.126 0.000 0.750 45 E HN 0.252 nan 8.360 nan 0.000 0.458 46 L N 1.052 122.345 121.223 0.117 0.000 2.046 46 L HA -0.199 4.142 4.340 0.001 0.000 0.208 46 L C 2.113 179.062 176.870 0.131 0.000 1.077 46 L CA 1.243 56.146 54.840 0.104 0.000 0.747 46 L CB -0.249 41.829 42.059 0.032 0.000 0.896 46 L HN 0.140 nan 8.230 nan 0.000 0.432 47 D N 0.107 120.560 120.400 0.088 0.000 2.123 47 D HA -0.197 4.444 4.640 0.001 0.000 0.196 47 D C 2.167 178.506 176.300 0.065 0.000 0.992 47 D CA 1.253 55.291 54.000 0.064 0.000 0.833 47 D CB -0.045 40.779 40.800 0.040 0.000 0.954 47 D HN 0.260 nan 8.370 nan 0.000 0.455 48 K N -0.345 120.096 120.400 0.069 0.000 2.032 48 K HA -0.161 4.160 4.320 0.001 0.000 0.209 48 K C 2.261 178.851 176.600 -0.016 0.000 1.048 48 K CA 0.994 57.285 56.287 0.006 0.000 0.927 48 K CB -0.297 32.186 32.500 -0.029 0.000 0.712 48 K HN 0.206 nan 8.250 nan 0.000 0.441 49 Y N 0.980 121.280 120.300 -0.000 0.000 2.181 49 Y HA -0.155 4.395 4.550 0.001 0.000 0.288 49 Y C 2.249 178.149 175.900 -0.000 0.000 1.146 49 Y CA 1.373 59.473 58.100 -0.000 0.000 1.164 49 Y CB -0.009 38.451 38.460 -0.000 0.000 0.982 49 Y HN -0.018 nan 8.280 nan 0.000 0.515 50 R N -0.921 119.672 120.500 0.155 0.000 2.148 50 R HA -0.110 4.230 4.340 0.001 0.000 0.227 50 R C 2.372 178.701 176.300 0.048 0.000 1.103 50 R CA 1.235 57.386 56.100 0.086 0.000 0.983 50 R CB -0.392 29.946 30.300 0.063 0.000 0.874 50 R HN 0.153 nan 8.270 nan 0.000 0.451 51 S N 0.363 116.082 115.700 0.032 0.000 2.355 51 S HA -0.090 4.381 4.470 0.001 0.000 0.222 51 S C 2.069 176.669 174.600 0.000 0.000 1.031 51 S CA 1.071 59.277 58.200 0.009 0.000 0.993 51 S CB -0.071 63.126 63.200 -0.005 0.000 0.859 51 S HN 0.070 nan 8.310 nan 0.000 0.453 52 V N 2.715 122.623 119.914 -0.011 0.000 2.392 52 V HA -0.140 3.980 4.120 0.001 0.000 0.249 52 V C 1.337 177.434 176.094 0.004 0.000 1.059 52 V CA 1.269 63.556 62.300 -0.021 0.000 1.051 52 V CB -1.002 30.787 31.823 -0.057 0.000 0.658 52 V HN 0.539 nan 8.190 nan 0.000 0.455 53 I N 0.000 120.586 120.570 0.026 0.000 2.984 53 I HA 0.000 4.171 4.170 0.001 0.000 0.288 53 I CA 0.000 61.317 61.300 0.029 0.000 1.566 53 I CB 0.000 38.025 38.000 0.042 0.000 1.214 53 I HN 0.000 nan 8.210 nan 0.000 0.494