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 3lph_1_B DATA FIRST_RESID 9 DATA SEQUENCE DEDSLKAVRL IKFLYQSNPP PNPEGTRQAR RNRRRRWRER QRQIHSISER DATA SEQUENCE IRSTY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.320 176.300 0.034 0.000 2.045 9 D CA 0.000 54.015 54.000 0.025 0.000 0.868 9 D CB 0.000 40.816 40.800 0.026 0.000 0.688 10 E N 0.482 120.699 120.200 0.029 0.000 2.031 10 E HA -0.145 4.205 4.350 0.000 0.000 0.193 10 E C 1.683 178.314 176.600 0.053 0.000 0.994 10 E CA 1.750 58.170 56.400 0.033 0.000 0.800 10 E CB -0.915 28.799 29.700 0.023 0.000 0.752 10 E HN 0.662 nan 8.360 nan 0.000 0.447 11 D N -0.055 120.384 120.400 0.064 0.000 2.178 11 D HA -0.064 4.576 4.640 0.000 0.000 0.201 11 D C 2.245 178.657 176.300 0.186 0.000 0.980 11 D CA 1.364 55.436 54.000 0.119 0.000 0.842 11 D CB 0.093 40.950 40.800 0.096 0.000 0.948 11 D HN 0.341 nan 8.370 nan 0.000 0.472 12 S N -0.039 115.747 115.700 0.143 0.000 2.371 12 S HA -0.020 4.450 4.470 0.000 0.000 0.224 12 S C 1.966 176.626 174.600 0.099 0.000 1.029 12 S CA 0.441 58.734 58.200 0.155 0.000 0.978 12 S CB -0.146 63.119 63.200 0.109 0.000 0.833 12 S HN 0.229 nan 8.310 nan 0.000 0.466 13 L N 1.563 122.828 121.223 0.070 0.000 2.083 13 L HA -0.177 4.163 4.340 0.000 0.000 0.209 13 L C 3.027 179.922 176.870 0.043 0.000 1.083 13 L CA 1.614 56.484 54.840 0.049 0.000 0.752 13 L CB -0.813 41.269 42.059 0.037 0.000 0.899 13 L HN 0.389 nan 8.230 nan 0.000 0.433 14 K N 0.310 120.739 120.400 0.049 0.000 2.009 14 K HA -0.161 4.159 4.320 0.000 0.000 0.210 14 K C 2.195 178.802 176.600 0.012 0.000 1.049 14 K CA 1.706 58.012 56.287 0.033 0.000 0.929 14 K CB -1.384 31.144 32.500 0.046 0.000 0.714 14 K HN 0.440 nan 8.250 nan 0.000 0.440 15 A N 0.512 123.336 122.820 0.007 0.000 1.877 15 A HA -0.017 4.303 4.320 0.000 0.000 0.216 15 A C 2.590 180.150 177.584 -0.041 0.000 1.186 15 A CA 1.909 53.888 52.037 -0.096 0.000 0.620 15 A CB -0.611 18.250 19.000 -0.231 0.000 0.822 15 A HN 0.372 nan 8.150 nan 0.000 0.443 16 V N -0.004 119.915 119.914 0.009 0.000 2.594 16 V HA -0.251 3.869 4.120 0.000 0.000 0.253 16 V C 2.621 178.750 176.094 0.058 0.000 1.069 16 V CA 2.128 64.450 62.300 0.037 0.000 1.082 16 V CB -0.848 31.001 31.823 0.043 0.000 0.680 16 V HN 0.506 nan 8.190 nan 0.000 0.469 17 R N -0.452 120.077 120.500 0.047 0.000 2.075 17 R HA -0.041 4.299 4.340 0.000 0.000 0.232 17 R C 2.269 178.626 176.300 0.096 0.000 1.126 17 R CA 1.255 57.393 56.100 0.063 0.000 0.963 17 R CB -0.324 29.996 30.300 0.032 0.000 0.858 17 R HN 0.415 nan 8.270 nan 0.000 0.435 18 L N 0.332 121.591 121.223 0.060 0.000 2.093 18 L HA -0.135 4.205 4.340 0.000 0.000 0.208 18 L C 2.354 179.309 176.870 0.141 0.000 1.085 18 L CA 1.102 55.993 54.840 0.085 0.000 0.755 18 L CB -0.336 41.728 42.059 0.009 0.000 0.904 18 L HN 0.173 nan 8.230 nan 0.000 0.435 19 I N -0.155 120.473 120.570 0.096 0.000 2.226 19 I HA -0.289 3.881 4.170 0.000 0.000 0.245 19 I C 2.537 178.796 176.117 0.237 0.000 1.100 19 I CA 1.372 62.746 61.300 0.123 0.000 1.374 19 I CB -0.249 37.828 38.000 0.127 0.000 1.057 19 I HN 0.208 nan 8.210 nan 0.000 0.413 20 K N 0.337 120.870 120.400 0.223 0.000 2.032 20 K HA -0.228 4.092 4.320 0.000 0.000 0.209 20 K C 2.109 178.845 176.600 0.228 0.000 1.048 20 K CA 1.715 58.138 56.287 0.227 0.000 0.927 20 K CB -0.331 32.258 32.500 0.148 0.000 0.712 20 K HN 0.149 nan 8.250 nan 0.000 0.441 21 F N 1.524 121.518 119.950 0.074 0.000 2.161 21 F HA -0.208 4.320 4.527 0.001 0.000 0.300 21 F C 1.857 177.679 175.800 0.037 0.000 1.089 21 F CA 0.914 58.942 58.000 0.048 0.000 1.282 21 F CB -0.186 38.826 39.000 0.021 0.000 1.010 21 F HN -0.061 nan 8.300 nan 0.000 0.485 22 L N -0.222 121.015 121.223 0.023 0.000 1.994 22 L HA -0.210 4.130 4.340 0.000 0.000 0.208 22 L C 2.076 178.818 176.870 -0.212 0.000 1.071 22 L CA 1.963 56.714 54.840 -0.149 0.000 0.745 22 L CB -1.510 40.473 42.059 -0.126 0.000 0.892 22 L HN 0.205 nan 8.230 nan 0.000 0.431 23 Y N 0.150 120.398 120.300 -0.087 0.000 2.165 23 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 23 Y C 2.850 178.698 175.900 -0.087 0.000 1.155 23 Y CA 2.106 60.164 58.100 -0.070 0.000 1.164 23 Y CB -0.596 37.859 38.460 -0.008 0.000 0.978 23 Y HN 0.445 nan 8.280 nan 0.000 0.513 24 Q N 0.256 120.074 119.800 0.029 0.000 2.181 24 Q HA -0.223 4.117 4.340 0.000 0.000 0.205 24 Q C 2.107 178.006 176.000 -0.168 0.000 0.980 24 Q CA 2.016 57.779 55.803 -0.067 0.000 0.862 24 Q CB -0.288 28.385 28.738 -0.109 0.000 0.905 24 Q HN 0.506 nan 8.270 nan 0.000 0.429 25 S N -0.535 114.983 115.700 -0.303 0.000 2.522 25 S HA -0.051 4.419 4.470 0.000 0.000 0.227 25 S C 0.761 175.284 174.600 -0.130 0.000 0.986 25 S CA 0.614 58.634 58.200 -0.299 0.000 0.929 25 S CB 0.043 63.002 63.200 -0.402 0.000 0.769 25 S HN 0.371 nan 8.310 nan 0.000 0.529 26 N N 2.813 121.475 118.700 -0.063 0.000 3.040 26 N HA 0.435 5.175 4.740 0.000 0.000 0.305 26 N C -3.153 172.519 175.510 0.269 0.000 1.611 26 N CA -2.197 50.876 53.050 0.038 0.000 1.049 26 N CB 0.559 38.974 38.487 -0.120 0.000 1.342 26 N HN 0.195 nan 8.380 nan 0.000 0.497 27 P HA 0.203 nan 4.420 nan 0.000 0.268 27 P C -2.524 174.866 177.300 0.149 0.000 1.205 27 P CA -0.893 62.302 63.100 0.158 0.000 0.771 27 P CB 0.059 31.792 31.700 0.055 0.000 0.858 28 P HA 0.063 nan 4.420 nan 0.000 0.266 28 P C -2.139 174.972 177.300 -0.314 0.000 1.193 28 P CA -0.590 62.165 63.100 -0.575 0.000 0.770 28 P CB -0.979 30.413 31.700 -0.513 0.000 0.836 29 P HA 0.033 nan 4.420 nan 0.000 0.275 29 P C -0.223 176.994 177.300 -0.139 0.000 1.228 29 P CA -0.255 62.755 63.100 -0.150 0.000 0.786 29 P CB 0.433 32.069 31.700 -0.107 0.000 0.927 30 N N 3.289 121.939 118.700 -0.083 0.000 2.359 30 N HA -0.057 4.683 4.740 0.000 0.000 0.261 30 N C -1.408 174.058 175.510 -0.073 0.000 1.267 30 N CA -0.609 52.400 53.050 -0.070 0.000 0.864 30 N CB 0.324 38.785 38.487 -0.044 0.000 1.063 30 N HN 0.196 nan 8.380 nan 0.000 0.474 31 P HA -0.016 nan 4.420 nan 0.000 0.225 31 P C -0.159 177.112 177.300 -0.048 0.000 1.156 31 P CA 0.589 63.646 63.100 -0.072 0.000 0.787 31 P CB 0.198 31.855 31.700 -0.071 0.000 0.802 32 E N -0.267 119.910 120.200 -0.039 0.000 2.408 32 E HA 0.449 4.799 4.350 0.000 0.000 0.259 32 E C 0.831 177.417 176.600 -0.024 0.000 1.110 32 E CA 0.402 56.785 56.400 -0.028 0.000 0.929 32 E CB -0.054 29.631 29.700 -0.024 0.000 0.971 32 E HN 0.463 nan 8.360 nan 0.000 0.438 33 G N 0.145 108.934 108.800 -0.018 0.000 2.354 33 G HA2 0.097 4.057 3.960 0.000 0.000 0.582 33 G HA3 0.097 4.057 3.960 0.000 0.000 0.582 33 G C 0.081 174.974 174.900 -0.012 0.000 1.316 33 G CA -0.490 44.602 45.100 -0.014 0.000 0.995 33 G HN 1.048 nan 8.290 nan 0.000 0.573 34 T N -1.746 112.802 114.554 -0.009 0.000 2.856 34 T HA 0.419 4.769 4.350 0.000 0.000 0.306 34 T C 1.667 176.362 174.700 -0.007 0.000 1.062 34 T CA 0.983 63.079 62.100 -0.007 0.000 1.083 34 T CB 1.508 70.373 68.868 -0.005 0.000 0.984 34 T HN 1.819 nan 8.240 nan 0.000 0.542 35 R N 0.590 121.086 120.500 -0.007 0.000 2.139 35 R HA -0.142 4.198 4.340 0.000 0.000 0.243 35 R C 2.778 179.076 176.300 -0.003 0.000 1.145 35 R CA 2.218 58.314 56.100 -0.006 0.000 0.976 35 R CB -1.683 28.615 30.300 -0.004 0.000 0.866 35 R HN 0.835 nan 8.270 nan 0.000 0.449 36 Q N -0.975 118.824 119.800 -0.001 0.000 2.049 36 Q HA 0.138 4.478 4.340 0.000 0.000 0.198 36 Q C 2.473 178.474 176.000 0.002 0.000 0.971 36 Q CA 1.499 57.303 55.803 0.002 0.000 0.833 36 Q CB -0.815 27.924 28.738 0.002 0.000 0.896 36 Q HN 0.836 nan 8.270 nan 0.000 0.434 37 A N 1.009 123.829 122.820 -0.000 0.000 1.930 37 A HA -0.111 4.209 4.320 0.000 0.000 0.217 37 A C 2.270 179.854 177.584 -0.001 0.000 1.175 37 A CA 1.561 53.598 52.037 0.000 0.000 0.627 37 A CB -0.537 18.462 19.000 -0.002 0.000 0.815 37 A HN 0.635 nan 8.150 nan 0.000 0.443 38 R N -1.008 119.489 120.500 -0.006 0.000 2.092 38 R HA -0.085 4.255 4.340 0.000 0.000 0.231 38 R C 2.483 178.781 176.300 -0.003 0.000 1.119 38 R CA 1.229 57.322 56.100 -0.012 0.000 0.970 38 R CB -0.354 29.935 30.300 -0.020 0.000 0.864 38 R HN 0.432 nan 8.270 nan 0.000 0.440 39 R N 1.131 121.633 120.500 0.004 0.000 2.092 39 R HA -0.045 4.295 4.340 0.000 0.000 0.231 39 R C 1.635 177.950 176.300 0.025 0.000 1.119 39 R CA 1.564 57.673 56.100 0.014 0.000 0.970 39 R CB -0.816 29.491 30.300 0.012 0.000 0.864 39 R HN 0.383 nan 8.270 nan 0.000 0.440 40 N N 0.371 119.083 118.700 0.021 0.000 2.171 40 N HA 0.012 4.752 4.740 0.000 0.000 0.184 40 N C 1.970 177.505 175.510 0.041 0.000 1.021 40 N CA 1.619 54.685 53.050 0.027 0.000 0.854 40 N CB -0.413 38.085 38.487 0.019 0.000 0.994 40 N HN 0.405 nan 8.380 nan 0.000 0.426 41 R N 0.652 121.174 120.500 0.035 0.000 2.096 41 R HA -0.007 4.333 4.340 0.000 0.000 0.235 41 R C 2.245 178.603 176.300 0.096 0.000 1.127 41 R CA 0.916 57.047 56.100 0.051 0.000 0.968 41 R CB -0.155 30.156 30.300 0.019 0.000 0.861 41 R HN 0.216 nan 8.270 nan 0.000 0.440 42 R N 0.769 121.311 120.500 0.069 0.000 2.075 42 R HA -0.150 4.190 4.340 0.000 0.000 0.232 42 R C 2.713 179.129 176.300 0.193 0.000 1.126 42 R CA 1.748 57.915 56.100 0.112 0.000 0.963 42 R CB -0.114 30.213 30.300 0.044 0.000 0.858 42 R HN 0.150 nan 8.270 nan 0.000 0.435 43 R N 1.140 121.711 120.500 0.118 0.000 2.070 43 R HA -0.095 4.245 4.340 0.000 0.000 0.233 43 R C 2.256 178.611 176.300 0.093 0.000 1.137 43 R CA 1.779 57.936 56.100 0.096 0.000 0.945 43 R CB -1.244 29.089 30.300 0.055 0.000 0.845 43 R HN 0.367 nan 8.270 nan 0.000 0.430 44 R N -1.472 119.080 120.500 0.087 0.000 2.096 44 R HA -0.185 4.155 4.340 0.000 0.000 0.240 44 R C 2.282 178.630 176.300 0.080 0.000 1.139 44 R CA 1.841 57.979 56.100 0.064 0.000 0.952 44 R CB -0.512 29.823 30.300 0.059 0.000 0.854 44 R HN 0.762 nan 8.270 nan 0.000 0.436 45 W N 1.642 122.924 121.300 -0.030 0.000 2.363 45 W HA -0.173 4.486 4.660 -0.000 0.000 0.296 45 W C 2.302 178.794 176.519 -0.045 0.000 1.212 45 W CA 1.330 58.652 57.345 -0.038 0.000 1.260 45 W CB -0.110 29.332 29.460 -0.029 0.000 1.131 45 W HN -0.068 nan 8.180 nan 0.000 0.530 46 R N 0.419 120.996 120.500 0.128 0.000 2.105 46 R HA -0.241 4.099 4.340 0.000 0.000 0.239 46 R C 2.166 178.310 176.300 -0.260 0.000 1.135 46 R CA 2.051 58.096 56.100 -0.093 0.000 0.967 46 R CB -0.489 29.888 30.300 0.128 0.000 0.861 46 R HN 0.184 nan 8.270 nan 0.000 0.442 47 E N 0.557 120.661 120.200 -0.160 0.000 2.051 47 E HA -0.168 4.182 4.350 0.000 0.000 0.192 47 E C 1.894 178.344 176.600 -0.249 0.000 0.991 47 E CA 1.589 57.895 56.400 -0.157 0.000 0.799 47 E CB -0.010 29.638 29.700 -0.087 0.000 0.748 47 E HN 0.288 nan 8.360 nan 0.000 0.449 48 R N -0.270 120.043 120.500 -0.313 0.000 2.091 48 R HA -0.176 4.164 4.340 0.000 0.000 0.238 48 R C 2.469 178.464 176.300 -0.508 0.000 1.136 48 R CA 1.613 57.496 56.100 -0.361 0.000 0.959 48 R CB -0.324 29.768 30.300 -0.347 0.000 0.856 48 R HN 0.198 nan 8.270 nan 0.000 0.437 49 Q N 0.610 119.957 119.800 -0.754 0.000 2.061 49 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 49 Q C 2.489 178.045 176.000 -0.739 0.000 0.984 49 Q CA 2.766 58.047 55.803 -0.870 0.000 0.846 49 Q CB -0.257 27.806 28.738 -1.125 0.000 0.902 49 Q HN 0.335 nan 8.270 nan 0.000 0.421 50 R N 0.505 120.725 120.500 -0.466 0.000 2.083 50 R HA -0.203 4.137 4.340 0.000 0.000 0.237 50 R C 2.138 178.327 176.300 -0.187 0.000 1.137 50 R CA 2.051 58.012 56.100 -0.232 0.000 0.951 50 R CB -1.485 28.743 30.300 -0.120 0.000 0.851 50 R HN 0.650 nan 8.270 nan 0.000 0.434 51 Q N -0.063 119.607 119.800 -0.217 0.000 2.045 51 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 51 Q C 2.381 178.263 176.000 -0.198 0.000 0.991 51 Q CA 1.971 57.670 55.803 -0.173 0.000 0.851 51 Q CB -0.407 28.226 28.738 -0.174 0.000 0.911 51 Q HN 0.668 nan 8.270 nan 0.000 0.418 52 I N 0.183 120.560 120.570 -0.322 0.000 2.208 52 I HA -0.307 3.863 4.170 0.000 0.000 0.245 52 I C 2.238 178.201 176.117 -0.256 0.000 1.097 52 I CA 1.091 62.149 61.300 -0.402 0.000 1.363 52 I CB -0.461 37.124 38.000 -0.691 0.000 1.051 52 I HN 0.282 nan 8.210 nan 0.000 0.413 53 H N 0.502 119.461 119.070 -0.186 0.000 2.319 53 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 53 H C 2.624 177.927 175.328 -0.042 0.000 1.092 53 H CA 1.488 57.508 56.048 -0.046 0.000 1.302 53 H CB -0.566 29.189 29.762 -0.012 0.000 1.373 53 H HN 0.227 nan 8.280 nan 0.000 0.497 54 S N 0.361 116.100 115.700 0.064 0.000 2.365 54 S HA -0.142 4.328 4.470 0.000 0.000 0.221 54 S C 2.343 176.945 174.600 0.002 0.000 1.037 54 S CA 1.376 59.588 58.200 0.020 0.000 1.060 54 S CB -0.376 62.817 63.200 -0.011 0.000 0.974 54 S HN 0.136 nan 8.310 nan 0.000 0.427 55 I N 2.227 122.777 120.570 -0.033 0.000 2.087 55 I HA -0.275 3.895 4.170 0.000 0.000 0.240 55 I C 2.773 178.877 176.117 -0.021 0.000 1.054 55 I CA 1.939 63.214 61.300 -0.042 0.000 1.311 55 I CB -0.929 37.022 38.000 -0.082 0.000 1.024 55 I HN 0.410 nan 8.210 nan 0.000 0.402 56 S N 0.307 116.004 115.700 -0.005 0.000 2.348 56 S HA -0.243 4.227 4.470 0.000 0.000 0.221 56 S C 2.209 176.840 174.600 0.052 0.000 1.033 56 S CA 1.539 59.766 58.200 0.046 0.000 1.010 56 S CB -1.318 61.976 63.200 0.156 0.000 0.891 56 S HN 0.527 nan 8.310 nan 0.000 0.442 57 E N 1.926 122.161 120.200 0.058 0.000 2.160 57 E HA -0.117 4.233 4.350 0.000 0.000 0.195 57 E C 1.985 178.603 176.600 0.030 0.000 0.991 57 E CA 1.602 58.025 56.400 0.038 0.000 0.810 57 E CB -0.881 28.836 29.700 0.028 0.000 0.742 57 E HN 0.643 nan 8.360 nan 0.000 0.466 58 R N 0.159 120.673 120.500 0.023 0.000 2.075 58 R HA 0.077 4.417 4.340 0.000 0.000 0.232 58 R C 2.214 178.533 176.300 0.032 0.000 1.126 58 R CA 1.695 57.808 56.100 0.022 0.000 0.963 58 R CB -0.563 29.743 30.300 0.010 0.000 0.858 58 R HN 0.527 nan 8.270 nan 0.000 0.435 59 I N 0.101 120.680 120.570 0.016 0.000 2.353 59 I HA -0.167 4.003 4.170 0.000 0.000 0.248 59 I C 2.577 178.732 176.117 0.063 0.000 1.119 59 I CA 1.108 62.413 61.300 0.009 0.000 1.417 59 I CB -0.413 37.528 38.000 -0.098 0.000 1.078 59 I HN 0.230 nan 8.210 nan 0.000 0.421 60 R N 1.299 121.829 120.500 0.050 0.000 2.097 60 R HA -0.208 4.132 4.340 0.000 0.000 0.236 60 R C 2.371 178.716 176.300 0.075 0.000 1.135 60 R CA 2.421 58.560 56.100 0.065 0.000 0.934 60 R CB -0.358 29.970 30.300 0.046 0.000 0.846 60 R HN 0.158 nan 8.270 nan 0.000 0.431 61 S N -0.551 115.183 115.700 0.057 0.000 2.383 61 S HA -0.088 4.382 4.470 0.000 0.000 0.229 61 S C 0.691 175.331 174.600 0.067 0.000 1.030 61 S CA 1.706 59.937 58.200 0.051 0.000 1.002 61 S CB 0.067 63.289 63.200 0.037 0.000 0.829 61 S HN 0.507 nan 8.310 nan 0.000 0.467 62 T N 1.057 115.669 114.554 0.096 0.000 3.427 62 T HA 0.599 4.949 4.350 0.000 0.000 0.306 62 T C -0.975 173.868 174.700 0.239 0.000 1.733 62 T CA -0.273 61.897 62.100 0.118 0.000 1.599 62 T CB -0.008 68.919 68.868 0.099 0.000 0.964 62 T HN 0.331 nan 8.240 nan 0.000 0.701 63 Y N 0.000 120.306 120.300 0.010 0.000 2.660 63 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 63 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 63 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 63 Y HN 0.000 nan 8.280 nan 0.000 0.758