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 1skv_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKEVLEKELF EXLDEDVREL LSLIHEIKXX XXXXXXXKQK LGKAYFQVQK DATA SEQUENCE IEAELYQLIK VSHHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.207 58.200 0.011 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 K N 1.919 122.331 120.400 0.020 0.000 2.296 3 K HA 0.217 4.536 4.320 -0.000 0.000 0.200 3 K C 1.902 178.522 176.600 0.034 0.000 1.048 3 K CA 0.929 57.233 56.287 0.029 0.000 0.966 3 K CB -0.302 32.221 32.500 0.038 0.000 0.754 3 K HN 0.663 nan 8.250 nan 0.000 0.466 4 E N 1.260 121.478 120.200 0.030 0.000 2.065 4 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 4 E C 1.913 178.537 176.600 0.040 0.000 1.016 4 E CA 2.278 58.697 56.400 0.031 0.000 0.818 4 E CB 0.125 29.837 29.700 0.019 0.000 0.749 4 E HN 0.164 nan 8.360 nan 0.000 0.453 5 V N -0.886 119.048 119.914 0.032 0.000 2.535 5 V HA -0.122 3.997 4.120 -0.000 0.000 0.246 5 V C 2.416 178.535 176.094 0.041 0.000 1.045 5 V CA 1.115 63.436 62.300 0.034 0.000 1.058 5 V CB -0.574 31.263 31.823 0.024 0.000 0.689 5 V HN 0.195 nan 8.190 nan 0.000 0.461 6 L N 1.595 122.839 121.223 0.035 0.000 2.012 6 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 6 L C 2.628 179.523 176.870 0.041 0.000 1.073 6 L CA 2.753 57.611 54.840 0.031 0.000 0.748 6 L CB -1.002 41.071 42.059 0.023 0.000 0.891 6 L HN 0.651 nan 8.230 nan 0.000 0.431 7 E N -0.797 119.437 120.200 0.057 0.000 2.085 7 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 7 E C 2.256 178.978 176.600 0.204 0.000 0.994 7 E CA 1.273 57.729 56.400 0.093 0.000 0.801 7 E CB -0.186 29.587 29.700 0.121 0.000 0.743 7 E HN 0.440 nan 8.360 nan 0.000 0.453 8 K N 0.679 121.180 120.400 0.167 0.000 2.057 8 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 8 K C 2.190 178.883 176.600 0.154 0.000 1.049 8 K CA 1.421 57.811 56.287 0.172 0.000 0.931 8 K CB -0.151 32.400 32.500 0.084 0.000 0.714 8 K HN 0.184 nan 8.250 nan 0.000 0.440 9 E N 1.003 121.261 120.200 0.095 0.000 2.110 9 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 9 E C 2.178 178.816 176.600 0.064 0.000 0.988 9 E CA 0.892 57.333 56.400 0.068 0.000 0.804 9 E CB -0.077 29.648 29.700 0.042 0.000 0.745 9 E HN 0.298 nan 8.360 nan 0.000 0.458 10 L N -0.363 120.884 121.223 0.041 0.000 2.056 10 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 10 L C 2.587 179.436 176.870 -0.035 0.000 1.078 10 L CA 1.025 55.848 54.840 -0.029 0.000 0.749 10 L CB -0.524 41.471 42.059 -0.106 0.000 0.901 10 L HN 0.087 nan 8.230 nan 0.000 0.433 11 F N 0.419 120.373 119.950 0.007 0.000 2.095 11 F HA -0.191 4.335 4.527 -0.000 0.000 0.298 11 F C 1.786 177.590 175.800 0.007 0.000 1.104 11 F CA 0.822 58.826 58.000 0.006 0.000 1.232 11 F CB -0.135 38.866 39.000 0.002 0.000 0.987 11 F HN 0.082 nan 8.300 nan 0.000 0.475 15 D N 0.331 120.778 120.400 0.078 0.000 2.104 15 D HA -0.212 4.427 4.640 -0.000 0.000 0.194 15 D C 1.804 178.133 176.300 0.049 0.000 0.994 15 D CA 2.045 56.088 54.000 0.072 0.000 0.830 15 D CB 0.264 41.115 40.800 0.085 0.000 0.959 15 D HN 0.688 nan 8.370 nan 0.000 0.452 16 E N 0.077 120.303 120.200 0.044 0.000 2.047 16 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 16 E C 1.567 178.185 176.600 0.030 0.000 0.987 16 E CA 1.223 57.644 56.400 0.035 0.000 0.799 16 E CB -0.344 29.375 29.700 0.031 0.000 0.752 16 E HN 0.280 nan 8.360 nan 0.000 0.449 17 D N 1.362 121.778 120.400 0.026 0.000 2.116 17 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 17 D C 2.220 178.530 176.300 0.016 0.000 0.998 17 D CA 1.406 55.418 54.000 0.019 0.000 0.836 17 D CB -0.398 40.409 40.800 0.013 0.000 0.951 17 D HN 0.115 nan 8.370 nan 0.000 0.449 18 V N 1.164 121.090 119.914 0.020 0.000 2.358 18 V HA -0.191 3.928 4.120 -0.000 0.000 0.246 18 V C 2.484 178.593 176.094 0.025 0.000 1.047 18 V CA 1.379 63.690 62.300 0.018 0.000 1.035 18 V CB -0.369 31.468 31.823 0.023 0.000 0.658 18 V HN 0.144 nan 8.190 nan 0.000 0.452 19 R N -0.131 120.389 120.500 0.033 0.000 2.080 19 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 19 R C 2.321 178.644 176.300 0.039 0.000 1.137 19 R CA 1.573 57.696 56.100 0.039 0.000 0.943 19 R CB -0.674 29.648 30.300 0.037 0.000 0.846 19 R HN 0.497 nan 8.270 nan 0.000 0.431 20 E N 1.371 121.590 120.200 0.032 0.000 2.026 20 E HA -0.224 4.125 4.350 -0.000 0.000 0.206 20 E C 2.045 178.661 176.600 0.026 0.000 1.028 20 E CA 1.441 57.859 56.400 0.030 0.000 0.845 20 E CB -0.492 29.225 29.700 0.027 0.000 0.772 20 E HN 0.144 nan 8.360 nan 0.000 0.462 21 L N 1.157 122.389 121.223 0.015 0.000 2.051 21 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 21 L C 2.546 179.410 176.870 -0.009 0.000 1.076 21 L CA 1.674 56.513 54.840 -0.001 0.000 0.758 21 L CB -0.593 41.458 42.059 -0.014 0.000 0.890 21 L HN 0.262 nan 8.230 nan 0.000 0.433 22 L N -1.375 119.852 121.223 0.008 0.000 2.191 22 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 22 L C 2.340 179.253 176.870 0.073 0.000 1.103 22 L CA 1.791 56.641 54.840 0.017 0.000 0.769 22 L CB -0.490 41.609 42.059 0.066 0.000 0.908 22 L HN 0.419 nan 8.230 nan 0.000 0.438 23 S N -0.043 115.704 115.700 0.079 0.000 2.357 23 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 23 S C 1.927 176.565 174.600 0.063 0.000 1.031 23 S CA 0.702 58.961 58.200 0.099 0.000 0.982 23 S CB -0.139 63.102 63.200 0.068 0.000 0.853 23 S HN 0.354 nan 8.310 nan 0.000 0.458 24 L N 1.545 122.784 121.223 0.026 0.000 1.997 24 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 24 L C 2.241 179.100 176.870 -0.017 0.000 1.074 24 L CA 1.169 56.015 54.840 0.010 0.000 0.763 24 L CB -0.646 41.414 42.059 0.002 0.000 0.890 24 L HN 0.322 nan 8.230 nan 0.000 0.434 25 I N -0.834 119.691 120.570 -0.076 0.000 2.151 25 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 25 I C 2.604 178.629 176.117 -0.153 0.000 1.080 25 I CA 1.733 62.939 61.300 -0.156 0.000 1.339 25 I CB -1.625 36.215 38.000 -0.267 0.000 1.039 25 I HN 0.381 nan 8.210 nan 0.000 0.409 26 H N 0.484 119.557 119.070 0.006 0.000 2.326 26 H HA -0.113 4.442 4.556 -0.001 0.000 0.301 26 H C 2.161 177.493 175.328 0.006 0.000 1.081 26 H CA 1.347 57.398 56.048 0.006 0.000 1.334 26 H CB -0.256 29.510 29.762 0.006 0.000 1.385 26 H HN 0.373 nan 8.280 nan 0.000 0.504 27 E N 1.003 121.280 120.200 0.127 0.000 2.065 27 E HA -0.178 4.172 4.350 -0.000 0.000 0.201 27 E C 2.122 178.748 176.600 0.044 0.000 1.016 27 E CA 1.306 57.748 56.400 0.069 0.000 0.818 27 E CB 0.016 29.748 29.700 0.053 0.000 0.749 27 E HN 0.258 nan 8.360 nan 0.000 0.453 28 I N 0.963 121.547 120.570 0.023 0.000 2.286 28 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 28 I C 1.675 177.799 176.117 0.012 0.000 1.115 28 I CA 0.901 62.206 61.300 0.008 0.000 1.392 28 I CB -1.040 36.953 38.000 -0.010 0.000 1.065 28 I HN 0.013 nan 8.210 nan 0.000 0.418 40 Q N 2.050 121.869 119.800 0.031 0.000 2.135 40 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 40 Q C 0.589 176.631 176.000 0.070 0.000 0.981 40 Q CA 1.888 57.726 55.803 0.058 0.000 0.856 40 Q CB 0.224 28.993 28.738 0.053 0.000 0.902 40 Q HN 0.558 nan 8.270 nan 0.000 0.425 41 K N -0.286 120.139 120.400 0.041 0.000 2.262 41 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 41 K C 2.091 178.692 176.600 0.001 0.000 1.049 41 K CA 0.048 56.356 56.287 0.035 0.000 0.979 41 K CB 0.157 32.674 32.500 0.028 0.000 0.773 41 K HN 0.110 nan 8.250 nan 0.000 0.474 42 L N 0.163 121.376 121.223 -0.017 0.000 2.017 42 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 42 L C 2.278 179.085 176.870 -0.105 0.000 1.073 42 L CA 1.676 56.487 54.840 -0.047 0.000 0.745 42 L CB -0.569 41.464 42.059 -0.044 0.000 0.894 42 L HN 0.349 nan 8.230 nan 0.000 0.432 43 G N -0.874 107.854 108.800 -0.120 0.000 2.450 43 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 43 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 43 G C 1.670 176.204 174.900 -0.611 0.000 1.130 43 G CA 0.860 45.785 45.100 -0.293 0.000 0.760 43 G HN 0.289 nan 8.290 nan 0.000 0.557 44 K N 0.646 120.974 120.400 -0.120 0.000 2.031 44 K HA 0.096 4.415 4.320 -0.000 0.000 0.205 44 K C 2.844 179.436 176.600 -0.013 0.000 1.049 44 K CA 1.071 57.429 56.287 0.119 0.000 0.939 44 K CB -0.380 32.228 32.500 0.180 0.000 0.717 44 K HN 0.149 nan 8.250 nan 0.000 0.438 45 A N 0.799 123.586 122.820 -0.055 0.000 1.940 45 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 45 A C 2.082 179.600 177.584 -0.110 0.000 1.190 45 A CA 1.894 53.895 52.037 -0.059 0.000 0.647 45 A CB -1.056 17.914 19.000 -0.051 0.000 0.821 45 A HN 0.644 nan 8.150 nan 0.000 0.457 46 Y N -0.793 119.282 120.300 -0.376 0.000 2.263 46 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 46 Y C 1.861 177.587 175.900 -0.290 0.000 1.130 46 Y CA 1.801 59.667 58.100 -0.389 0.000 1.179 46 Y CB -0.262 37.892 38.460 -0.509 0.000 0.998 46 Y HN 0.324 nan 8.280 nan 0.000 0.532 47 F N -0.362 119.647 119.950 0.098 0.000 2.259 47 F HA -0.150 4.377 4.527 0.000 0.000 0.298 47 F C 2.496 178.266 175.800 -0.049 0.000 1.088 47 F CA 0.848 58.868 58.000 0.034 0.000 1.358 47 F CB -0.473 38.571 39.000 0.073 0.000 1.040 47 F HN 0.089 nan 8.300 nan 0.000 0.505 48 Q N 1.177 121.037 119.800 0.100 0.000 1.993 48 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 48 Q C 2.162 178.137 176.000 -0.040 0.000 0.984 48 Q CA 2.194 58.017 55.803 0.035 0.000 0.837 48 Q CB -0.685 28.065 28.738 0.020 0.000 0.902 48 Q HN 0.227 nan 8.270 nan 0.000 0.423 49 V N 0.714 120.555 119.914 -0.121 0.000 2.453 49 V HA -0.316 3.804 4.120 -0.000 0.000 0.252 49 V C 2.368 178.352 176.094 -0.183 0.000 1.068 49 V CA 2.269 64.467 62.300 -0.170 0.000 1.070 49 V CB -0.721 30.946 31.823 -0.259 0.000 0.664 49 V HN 0.466 nan 8.190 nan 0.000 0.461 50 Q N -0.333 119.336 119.800 -0.218 0.000 2.167 50 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 50 Q C 2.212 178.175 176.000 -0.062 0.000 0.970 50 Q CA 1.603 57.312 55.803 -0.157 0.000 0.855 50 Q CB -0.044 28.627 28.738 -0.111 0.000 0.911 50 Q HN 0.575 nan 8.270 nan 0.000 0.438 51 K N 0.570 120.952 120.400 -0.030 0.000 2.031 51 K HA -0.057 4.262 4.320 -0.000 0.000 0.205 51 K C 1.607 178.198 176.600 -0.016 0.000 1.049 51 K CA 1.259 57.541 56.287 -0.009 0.000 0.939 51 K CB -0.375 32.131 32.500 0.011 0.000 0.717 51 K HN 0.203 nan 8.250 nan 0.000 0.438 52 I N 1.280 121.834 120.570 -0.025 0.000 2.118 52 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 52 I C 2.547 178.652 176.117 -0.021 0.000 1.070 52 I CA 1.869 63.155 61.300 -0.024 0.000 1.327 52 I CB -0.413 37.568 38.000 -0.032 0.000 1.034 52 I HN 0.460 nan 8.210 nan 0.000 0.405 53 E N 0.971 121.151 120.200 -0.034 0.000 2.086 53 E HA -0.302 4.048 4.350 -0.000 0.000 0.200 53 E C 2.201 178.816 176.600 0.025 0.000 1.012 53 E CA 1.768 58.160 56.400 -0.013 0.000 0.812 53 E CB -0.044 29.629 29.700 -0.045 0.000 0.743 53 E HN 0.542 nan 8.360 nan 0.000 0.453 54 A N 0.645 123.469 122.820 0.006 0.000 1.968 54 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 54 A C 1.831 179.451 177.584 0.061 0.000 1.169 54 A CA 1.257 53.312 52.037 0.029 0.000 0.638 54 A CB -0.314 18.680 19.000 -0.009 0.000 0.812 54 A HN 0.285 nan 8.150 nan 0.000 0.446 55 E N -0.540 119.673 120.200 0.022 0.000 2.077 55 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 55 E C 1.892 178.481 176.600 -0.019 0.000 0.989 55 E CA 1.173 57.574 56.400 0.000 0.000 0.800 55 E CB -0.251 29.436 29.700 -0.021 0.000 0.746 55 E HN 0.468 nan 8.360 nan 0.000 0.452 56 L N 0.289 121.505 121.223 -0.011 0.000 2.017 56 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 56 L C 2.139 178.999 176.870 -0.015 0.000 1.073 56 L CA 1.778 56.593 54.840 -0.040 0.000 0.745 56 L CB -0.821 41.228 42.059 -0.017 0.000 0.894 56 L HN 0.134 nan 8.230 nan 0.000 0.432 57 Y N 0.206 120.474 120.300 -0.054 0.000 2.081 57 Y HA -0.377 4.173 4.550 -0.000 0.000 0.280 57 Y C 2.923 178.802 175.900 -0.035 0.000 1.163 57 Y CA 2.580 60.657 58.100 -0.037 0.000 1.135 57 Y CB -0.315 38.128 38.460 -0.027 0.000 0.970 57 Y HN 0.382 nan 8.280 nan 0.000 0.498 58 Q N -0.485 119.406 119.800 0.151 0.000 2.096 58 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 58 Q C 2.287 178.265 176.000 -0.037 0.000 0.982 58 Q CA 1.876 57.718 55.803 0.066 0.000 0.850 58 Q CB -0.408 28.367 28.738 0.061 0.000 0.901 58 Q HN 0.563 nan 8.270 nan 0.000 0.422 59 L N 0.471 121.641 121.223 -0.089 0.000 2.046 59 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 59 L C 1.963 178.755 176.870 -0.129 0.000 1.077 59 L CA 1.571 56.314 54.840 -0.163 0.000 0.747 59 L CB -0.358 41.513 42.059 -0.314 0.000 0.896 59 L HN 0.256 nan 8.230 nan 0.000 0.432 60 I N -0.404 120.085 120.570 -0.135 0.000 2.163 60 I HA -0.328 3.841 4.170 -0.000 0.000 0.243 60 I C 2.483 178.556 176.117 -0.073 0.000 1.085 60 I CA 1.557 62.795 61.300 -0.102 0.000 1.347 60 I CB -0.445 37.424 38.000 -0.217 0.000 1.044 60 I HN 0.251 nan 8.210 nan 0.000 0.408 61 K N 0.242 120.560 120.400 -0.136 0.000 2.032 61 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 61 K C 2.132 178.734 176.600 0.003 0.000 1.048 61 K CA 2.054 58.302 56.287 -0.065 0.000 0.927 61 K CB -0.560 31.914 32.500 -0.043 0.000 0.712 61 K HN 0.400 nan 8.250 nan 0.000 0.441 62 V N 0.272 120.181 119.914 -0.008 0.000 2.407 62 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 62 V C 2.160 178.244 176.094 -0.016 0.000 1.041 62 V CA 2.069 64.376 62.300 0.012 0.000 1.040 62 V CB -0.254 31.575 31.823 0.010 0.000 0.671 62 V HN 0.279 nan 8.190 nan 0.000 0.455 63 S N -0.409 115.258 115.700 -0.056 0.000 2.402 63 S HA -0.091 4.378 4.470 -0.000 0.000 0.229 63 S C 1.569 175.940 174.600 -0.383 0.000 1.021 63 S CA 1.247 59.354 58.200 -0.154 0.000 0.974 63 S CB -0.645 62.496 63.200 -0.098 0.000 0.800 63 S HN 0.805 nan 8.310 nan 0.000 0.484 64 H N 1.953 120.912 119.070 -0.185 0.000 2.507 64 H HA 0.199 4.755 4.556 -0.000 0.000 0.281 64 H C 1.266 176.474 175.328 -0.200 0.000 1.160 64 H CA 0.162 56.051 56.048 -0.266 0.000 0.981 64 H CB -0.390 29.343 29.762 -0.049 0.000 1.665 64 H HN 0.735 nan 8.280 nan 0.000 0.554 65 H N -0.491 118.563 119.070 -0.027 0.000 2.483 65 H HA -0.232 4.324 4.556 -0.000 0.000 0.292 65 H C 0.133 175.493 175.328 0.052 0.000 1.128 65 H CA 1.194 57.239 56.048 -0.004 0.000 1.197 65 H CB -0.639 29.101 29.762 -0.036 0.000 1.353 65 H HN 0.512 nan 8.280 nan 0.000 0.514 66 H N 0.000 119.179 119.070 0.181 0.000 0.000 66 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 66 H CA 0.000 56.145 56.048 0.161 0.000 0.000 66 H CB 0.000 29.809 29.762 0.078 0.000 0.000 66 H HN 0.000 nan 8.280 nan 0.000 0.000