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 2ko8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VIATDDLEVA CPKCERAGEI EGTPCPACSG KGVILTAQGY TLLDFIQKHL DATA SEQUENCE NK 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 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 2 V C 0.000 176.090 176.094 -0.007 0.000 1.182 2 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 2 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 3 I N 1.766 122.331 120.570 -0.008 0.000 2.404 3 I HA 0.237 4.403 4.170 -0.007 0.000 0.293 3 I C -1.329 174.784 176.117 -0.006 0.000 0.992 3 I CA -0.405 60.890 61.300 -0.008 0.000 1.149 3 I CB 0.490 38.482 38.000 -0.012 0.000 1.315 3 I HN -0.481 7.724 8.210 -0.008 0.000 0.446 4 A N 7.807 130.624 122.820 -0.004 0.000 2.380 4 A HA 0.533 4.851 4.320 -0.003 0.000 0.315 4 A C 0.422 178.005 177.584 -0.002 0.000 1.101 4 A CA -0.726 51.309 52.037 -0.003 0.000 0.771 4 A CB 2.662 21.661 19.000 -0.001 0.000 1.287 4 A HN 0.275 8.423 8.150 -0.004 0.000 0.436 5 T N 2.527 117.080 114.554 -0.002 0.000 2.977 5 T HA -0.355 3.994 4.350 -0.003 0.000 0.271 5 T C 0.230 174.931 174.700 0.002 0.000 1.105 5 T CA 3.410 65.509 62.100 -0.002 0.000 1.116 5 T CB -0.143 68.724 68.868 -0.002 0.000 0.878 5 T HN 0.487 8.726 8.240 -0.002 0.000 0.509 6 D N -1.690 118.711 120.400 0.003 0.000 2.355 6 D HA 0.078 4.882 4.640 0.006 -0.161 0.218 6 D C 0.807 177.112 176.300 0.008 0.000 1.004 6 D CA 1.575 55.578 54.000 0.005 0.000 0.880 6 D CB -0.308 40.495 40.800 0.004 0.000 0.911 6 D HN 0.026 8.324 8.370 0.001 0.073 0.528 7 D N -2.559 117.845 120.400 0.007 0.000 2.389 7 D HA 0.182 4.829 4.640 0.012 0.000 0.206 7 D C 0.159 176.469 176.300 0.016 0.000 1.055 7 D CA 1.901 55.907 54.000 0.010 0.000 0.856 7 D CB 1.028 41.832 40.800 0.006 0.000 0.957 7 D HN -0.346 7.978 8.370 0.004 0.049 0.509 8 L N -2.233 118.999 121.223 0.014 0.000 2.717 8 L HA 0.471 4.830 4.340 0.030 0.000 0.239 8 L C -0.915 175.965 176.870 0.017 0.000 1.086 8 L CA 0.288 55.139 54.840 0.018 0.000 0.897 8 L CB 2.916 44.978 42.059 0.005 0.000 1.214 8 L HN -0.788 7.290 8.230 0.009 0.156 0.508 9 E N -1.519 118.688 120.200 0.011 0.000 2.256 9 E HA 0.651 5.193 4.350 0.013 -0.184 0.268 9 E C -2.201 174.408 176.600 0.014 0.000 0.877 9 E CA -1.157 55.248 56.400 0.009 0.000 0.757 9 E CB 3.753 33.451 29.700 -0.004 0.000 1.183 9 E HN -0.006 8.260 8.360 0.009 0.099 0.418 10 V N 1.630 121.556 119.914 0.021 0.000 2.656 10 V HA 0.443 4.572 4.120 0.015 0.000 0.307 10 V C -2.525 173.580 176.094 0.018 0.000 1.051 10 V CA -3.362 58.950 62.300 0.021 0.000 0.893 10 V CB 4.043 35.883 31.823 0.027 0.000 0.999 10 V HN 1.041 9.130 8.190 0.026 0.117 0.426 11 A N 6.355 129.183 122.820 0.014 0.000 2.520 11 A HA -0.214 4.112 4.320 0.010 0.000 0.245 11 A C -0.486 177.107 177.584 0.014 0.000 1.072 11 A CA 0.219 52.263 52.037 0.011 0.000 0.761 11 A CB -0.326 18.679 19.000 0.008 0.000 1.004 11 A HN 0.143 8.300 8.150 0.012 0.000 0.499 12 C N 5.745 125.053 119.300 0.014 0.000 2.758 12 C HA -0.075 4.399 4.460 0.023 0.000 0.371 12 C C 0.179 175.177 174.990 0.014 0.000 1.342 12 C CA 0.093 59.121 59.018 0.017 0.000 2.257 12 C CB -1.078 26.671 27.740 0.015 0.000 2.621 12 C HN -0.117 8.120 8.230 0.012 0.000 0.730 13 P HA -0.223 4.204 4.420 0.011 0.000 0.217 13 P C -0.279 177.027 177.300 0.009 0.000 1.148 13 P CA 2.045 65.152 63.100 0.012 0.000 0.834 13 P CB 0.247 31.954 31.700 0.012 0.000 0.783 14 K N -6.008 114.397 120.400 0.009 0.000 2.705 14 K HA -0.011 4.313 4.320 0.006 0.000 0.197 14 K C -1.664 174.940 176.600 0.006 0.000 1.624 14 K CA 0.753 57.044 56.287 0.007 0.000 1.197 14 K CB 0.592 33.096 32.500 0.007 0.000 1.603 14 K HN 0.076 8.275 8.250 0.010 0.056 0.597 15 C N -0.679 118.625 119.300 0.007 0.000 2.534 15 C HA 0.550 5.013 4.460 0.005 0.000 0.285 15 C C 0.321 175.314 174.990 0.005 0.000 1.505 15 C CA -3.248 55.773 59.018 0.006 0.000 1.715 15 C CB -1.942 25.802 27.740 0.006 0.000 2.935 15 C HN -0.056 8.179 8.230 0.009 0.000 0.540 16 E N 0.610 120.813 120.200 0.005 0.000 2.335 16 E HA 0.007 4.427 4.350 0.004 -0.067 0.191 16 E C -0.142 176.460 176.600 0.003 0.000 1.077 16 E CA 0.146 56.549 56.400 0.005 0.000 1.010 16 E CB -1.860 27.844 29.700 0.006 0.000 1.141 16 E HN 0.505 8.806 8.360 0.006 0.063 0.452 17 R N -4.150 116.352 120.500 0.003 0.000 2.688 17 R HA 0.125 4.466 4.340 0.002 0.000 0.236 17 R C -0.869 175.432 176.300 0.002 0.000 0.981 17 R CA 0.892 56.993 56.100 0.002 0.000 1.139 17 R CB 0.493 30.794 30.300 0.003 0.000 1.677 17 R HN -0.351 7.837 8.270 0.003 0.084 0.554 18 A N -1.329 121.493 122.820 0.002 0.000 2.010 18 A HA 0.291 4.612 4.320 0.001 0.000 0.193 18 A C -0.002 177.583 177.584 0.002 0.000 1.659 18 A CA 0.021 52.059 52.037 0.002 0.000 1.175 18 A CB 1.583 20.585 19.000 0.002 0.000 1.301 18 A HN -0.714 7.330 8.150 0.003 0.108 0.448 19 G N -0.639 108.162 108.800 0.002 0.000 2.149 19 G HA2 -0.292 3.725 3.960 0.002 0.000 0.235 19 G HA3 -0.292 3.668 3.960 0.001 0.000 0.235 19 G C -0.852 174.050 174.900 0.003 0.000 1.018 19 G CA 0.578 45.679 45.100 0.002 0.000 0.728 19 G HN -0.073 8.219 8.290 0.003 0.000 0.508 20 E N -1.988 118.214 120.200 0.004 0.000 2.419 20 E HA 0.174 4.526 4.350 0.004 0.000 0.222 20 E C -2.561 174.042 176.600 0.005 0.000 0.826 20 E CA -1.909 54.494 56.400 0.004 0.000 0.903 20 E CB 2.645 32.347 29.700 0.003 0.000 1.838 20 E HN -0.812 7.550 8.360 0.004 0.000 0.403 21 I N -2.236 118.337 120.570 0.005 0.000 2.617 21 I HA 0.019 4.192 4.170 0.005 0.000 0.269 21 I C -0.594 175.526 176.117 0.005 0.000 1.315 21 I CA 0.121 61.424 61.300 0.005 0.000 1.162 21 I CB 1.294 39.298 38.000 0.007 0.000 1.451 21 I HN -0.161 8.051 8.210 0.004 0.000 0.454 22 E N 7.170 127.372 120.200 0.004 0.000 2.320 22 E HA -0.377 3.975 4.350 0.003 0.000 0.234 22 E C 0.545 177.147 176.600 0.003 0.000 1.183 22 E CA 0.543 56.945 56.400 0.003 0.000 0.713 22 E CB -1.365 28.337 29.700 0.003 0.000 1.226 22 E HN 0.902 9.310 8.360 0.004 -0.045 0.382 23 G N -3.886 104.915 108.800 0.003 0.000 2.196 23 G HA2 -0.452 3.509 3.960 0.002 0.000 0.268 23 G HA3 -0.452 3.509 3.960 0.002 0.000 0.268 23 G C -0.399 174.503 174.900 0.003 0.000 0.975 23 G CA 1.002 46.103 45.100 0.002 0.000 0.648 23 G HN 0.199 8.822 8.290 0.003 -0.331 0.538 24 T N 2.141 116.697 114.554 0.003 0.000 2.885 24 T HA 0.277 4.629 4.350 0.003 0.000 0.285 24 T C -2.631 172.071 174.700 0.004 0.000 1.019 24 T CA -2.576 59.526 62.100 0.003 0.000 1.010 24 T CB 1.882 70.752 68.868 0.004 0.000 1.022 24 T HN -0.610 7.403 8.240 0.003 0.228 0.466 25 P HA -0.216 4.206 4.420 0.004 0.000 0.260 25 P C -1.234 176.070 177.300 0.007 0.000 1.185 25 P CA -0.036 63.067 63.100 0.005 0.000 0.763 25 P CB 0.135 31.838 31.700 0.004 0.000 0.776 26 C N 6.458 125.762 119.300 0.007 0.000 2.653 26 C HA 0.101 4.567 4.460 0.010 0.000 0.421 26 C C 0.108 175.106 174.990 0.014 0.000 1.334 26 C CA -1.875 57.149 59.018 0.010 0.000 1.885 26 C CB -0.662 27.084 27.740 0.010 0.000 2.645 26 C HN 0.368 8.601 8.230 0.006 0.000 0.601 27 P HA -0.231 4.201 4.420 0.020 0.000 0.221 27 P C -0.745 176.574 177.300 0.031 0.000 1.160 27 P CA 2.211 65.324 63.100 0.023 0.000 0.933 27 P CB 0.325 32.039 31.700 0.024 0.000 0.793 28 A N -6.094 116.748 122.820 0.037 0.000 2.456 28 A HA 0.151 4.507 4.320 0.060 0.000 0.237 28 A C -1.743 175.860 177.584 0.031 0.000 1.217 28 A CA -0.039 52.030 52.037 0.054 0.000 0.962 28 A CB 1.744 20.797 19.000 0.087 0.000 1.079 28 A HN 0.230 8.399 8.150 0.031 0.000 0.536 29 C N -2.035 117.276 119.300 0.018 0.000 2.653 29 C HA 0.300 4.757 4.460 -0.006 0.000 0.291 29 C C 0.415 175.407 174.990 0.002 0.000 1.064 29 C CA -2.888 56.133 59.018 0.004 0.000 1.469 29 C CB -0.701 27.043 27.740 0.006 0.000 1.861 29 C HN -0.406 7.836 8.230 0.021 0.000 0.434 30 S N 4.345 120.043 115.700 -0.002 0.000 3.613 30 S HA -0.192 4.279 4.470 0.001 0.000 0.220 30 S C 0.525 175.123 174.600 -0.004 0.000 1.261 30 S CA 0.178 58.377 58.200 -0.002 0.000 1.143 30 S CB -1.525 61.673 63.200 -0.004 0.000 1.315 30 S HN 0.562 8.868 8.310 -0.006 0.000 0.450 31 G N 1.410 110.208 108.800 -0.002 0.000 2.356 31 G HA2 -0.297 3.749 3.960 -0.001 0.000 0.233 31 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.233 31 G C -0.692 174.205 174.900 -0.004 0.000 1.105 31 G CA 0.204 45.303 45.100 -0.002 0.000 0.861 31 G HN 0.435 8.615 8.290 -0.000 0.110 0.493 32 K N -1.640 118.757 120.400 -0.005 0.000 2.443 32 K HA 0.203 4.519 4.320 -0.006 0.000 0.200 32 K C 0.048 176.646 176.600 -0.004 0.000 1.278 32 K CA -1.098 55.185 56.287 -0.007 0.000 0.925 32 K CB 0.995 33.487 32.500 -0.012 0.000 1.225 32 K HN -0.261 7.987 8.250 -0.004 0.000 0.514 33 G N -2.883 105.916 108.800 -0.001 0.000 2.376 33 G HA2 -0.158 4.118 3.960 0.003 0.000 0.208 33 G HA3 -0.158 3.802 3.960 0.001 0.000 0.208 33 G C -1.129 173.773 174.900 0.003 0.000 1.032 33 G CA -0.094 45.007 45.100 0.001 0.000 0.641 33 G HN 0.133 8.422 8.290 -0.001 0.000 0.503 34 V N -2.513 117.401 119.914 0.001 0.000 2.994 34 V HA 0.545 4.752 4.120 0.009 -0.081 0.318 34 V C -1.910 174.186 176.094 0.004 0.000 1.085 34 V CA -2.604 59.699 62.300 0.004 0.000 0.998 34 V CB 2.820 34.643 31.823 0.001 0.000 1.063 34 V HN -0.773 7.336 8.190 -0.003 0.079 0.447 35 I N -7.459 113.121 120.570 0.016 0.000 2.957 35 I HA 0.506 4.677 4.170 0.001 0.000 0.310 35 I C -1.522 174.617 176.117 0.036 0.000 1.063 35 I CA -2.921 58.395 61.300 0.027 0.000 1.033 35 I CB 3.075 41.113 38.000 0.064 0.000 1.230 35 I HN 0.728 8.841 8.210 0.021 0.110 0.447 36 L N 0.778 122.022 121.223 0.034 0.000 2.439 36 L HA 0.806 5.358 4.340 0.018 -0.201 0.259 36 L C 0.954 177.965 176.870 0.235 0.000 1.129 36 L CA -0.405 54.459 54.840 0.040 0.000 0.803 36 L CB 1.289 43.212 42.059 -0.226 0.000 1.161 36 L HN 0.146 8.384 8.230 0.013 0.000 0.462 37 T N -0.579 114.096 114.554 0.202 0.000 2.889 37 T HA 0.325 4.778 4.350 0.171 0.000 0.278 37 T C 0.540 175.397 174.700 0.262 0.000 0.995 37 T CA -1.980 60.234 62.100 0.190 0.000 0.966 37 T CB 1.713 70.636 68.868 0.092 0.000 1.237 37 T HN -0.010 8.305 8.240 0.124 0.000 0.591 38 A N -0.059 122.835 122.820 0.124 0.000 1.902 38 A HA -0.250 4.119 4.320 0.081 0.000 0.217 38 A C 2.128 179.785 177.584 0.123 0.000 1.181 38 A CA 3.172 55.263 52.037 0.091 0.000 0.623 38 A CB -0.588 18.421 19.000 0.015 0.000 0.818 38 A HN 0.467 8.660 8.150 0.072 0.000 0.443 39 Q N 0.274 120.124 119.800 0.083 0.000 2.084 39 Q HA -0.331 4.037 4.340 0.047 0.000 0.202 39 Q C 2.372 178.412 176.000 0.067 0.000 0.978 39 Q CA 2.717 58.554 55.803 0.057 0.000 0.844 39 Q CB -0.467 28.289 28.738 0.029 0.000 0.898 39 Q HN 0.266 8.576 8.270 0.066 0.000 0.426 40 G N -1.900 106.950 108.800 0.083 0.000 2.422 40 G HA2 -0.274 3.694 3.960 0.012 0.000 0.218 40 G HA3 -0.274 3.870 3.960 0.026 -0.168 0.218 40 G C 1.389 176.306 174.900 0.029 0.000 1.140 40 G CA 1.590 46.715 45.100 0.040 0.000 0.775 40 G HN -0.528 7.743 8.290 0.100 0.079 0.545 41 Y N 1.708 122.017 120.300 0.014 0.000 2.314 41 Y HA -0.247 4.316 4.550 0.022 0.000 0.293 41 Y C 2.302 178.222 175.900 0.033 0.000 1.129 41 Y CA 4.155 62.267 58.100 0.021 0.000 1.201 41 Y CB 0.181 38.650 38.460 0.015 0.000 0.999 41 Y HN 0.511 8.793 8.280 0.335 0.198 0.541 42 T N 2.678 117.336 114.554 0.174 0.000 2.904 42 T HA -0.335 4.101 4.350 0.142 0.000 0.267 42 T C 1.585 176.348 174.700 0.105 0.000 1.059 42 T CA 4.392 66.565 62.100 0.122 0.000 1.137 42 T CB -0.184 68.728 68.868 0.074 0.000 0.879 42 T HN -0.121 8.129 8.240 0.171 0.093 0.467 43 L N -0.324 120.936 121.223 0.060 0.000 2.375 43 L HA -0.033 4.320 4.340 0.021 0.000 0.215 43 L C 1.259 178.187 176.870 0.096 0.000 1.108 43 L CA 2.325 57.191 54.840 0.043 0.000 0.830 43 L CB -0.263 41.788 42.059 -0.012 0.000 0.959 43 L HN -0.502 7.625 8.230 0.055 0.136 0.457 44 L N -0.783 120.462 121.223 0.036 0.000 2.095 44 L HA -0.147 4.197 4.340 0.006 0.000 0.204 44 L C 1.401 178.288 176.870 0.028 0.000 1.080 44 L CA 3.698 58.532 54.840 -0.011 0.000 0.759 44 L CB -0.826 41.140 42.059 -0.155 0.000 0.914 44 L HN -0.123 8.006 8.230 0.018 0.112 0.439 45 D N -0.768 119.667 120.400 0.059 0.000 2.269 45 D HA -0.276 4.366 4.640 0.002 0.000 0.208 45 D C 1.766 178.088 176.300 0.036 0.000 0.963 45 D CA 3.364 57.392 54.000 0.045 0.000 0.864 45 D CB 0.227 41.074 40.800 0.078 0.000 0.936 45 D HN -0.363 8.050 8.370 0.073 0.000 0.505 46 F N 0.347 120.279 119.950 -0.030 0.000 2.163 46 F HA -0.249 4.227 4.527 -0.085 0.000 0.297 46 F C 1.043 176.843 175.800 0.001 0.000 1.094 46 F CA 3.204 61.200 58.000 -0.007 0.000 1.290 46 F CB 0.927 39.985 39.000 0.097 0.000 1.017 46 F HN -0.810 7.652 8.300 0.287 0.010 0.483 47 I N -3.344 117.373 120.570 0.245 0.000 2.500 47 I HA -0.389 3.918 4.170 0.229 0.000 0.252 47 I C 1.641 177.759 176.117 0.001 0.000 1.142 47 I CA 2.706 64.102 61.300 0.158 0.000 1.451 47 I CB -0.050 38.041 38.000 0.151 0.000 1.093 47 I HN -0.547 7.745 8.210 0.272 0.080 0.430 48 Q N 0.316 120.094 119.800 -0.037 0.000 1.985 48 Q HA -0.383 3.927 4.340 -0.049 0.000 0.207 48 Q C 2.616 178.524 176.000 -0.154 0.000 0.996 48 Q CA 3.450 59.206 55.803 -0.077 0.000 0.851 48 Q CB -0.476 28.221 28.738 -0.068 0.000 0.921 48 Q HN 0.354 8.513 8.270 -0.004 0.109 0.418 49 K N -2.096 118.127 120.400 -0.295 0.000 2.525 49 K HA -0.149 4.139 4.320 -0.236 -0.109 0.192 49 K C 1.185 177.451 176.600 -0.557 0.000 1.029 49 K CA 1.147 57.193 56.287 -0.400 0.000 1.029 49 K CB -0.348 31.886 32.500 -0.444 0.000 0.814 49 K HN -0.583 7.491 8.250 -0.294 0.000 0.503 50 H N -4.872 114.089 119.070 -0.181 0.000 2.986 50 H HA 0.151 4.616 4.556 -0.152 0.000 0.267 50 H C -0.200 175.071 175.328 -0.094 0.000 1.072 50 H CA 1.168 57.114 56.048 -0.172 0.000 1.202 50 H CB 1.977 31.575 29.762 -0.274 0.000 1.535 50 H HN -0.384 7.569 8.280 -0.517 0.017 0.522 51 L N -2.217 119.006 121.223 -0.001 0.000 2.678 51 L HA 0.089 4.437 4.340 0.015 0.000 0.211 51 L C 0.785 177.646 176.870 -0.014 0.000 1.043 51 L CA 1.405 56.249 54.840 0.006 0.000 0.881 51 L CB 1.912 43.983 42.059 0.020 0.000 1.361 51 L HN -0.049 8.040 8.230 -0.051 0.111 0.484 52 N N -2.696 115.987 118.700 -0.029 0.000 2.348 52 N HA 0.102 4.830 4.740 -0.019 0.000 0.183 52 N C -0.780 174.707 175.510 -0.039 0.000 1.094 52 N CA 0.846 53.879 53.050 -0.028 0.000 0.885 52 N CB 1.880 40.352 38.487 -0.024 0.000 1.065 52 N HN -0.038 8.219 8.380 -0.040 0.099 0.472 53 K N 0.000 120.362 120.400 -0.063 0.000 2.780 53 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 53 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 53 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 53 K HN 0.000 8.079 8.250 -0.080 0.123 0.543