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_C 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 2.077 122.643 120.570 -0.008 0.000 2.404 3 I HA 0.258 4.424 4.170 -0.007 0.000 0.293 3 I C -1.461 174.652 176.117 -0.006 0.000 0.992 3 I CA -0.358 60.938 61.300 -0.008 0.000 1.149 3 I CB 0.354 38.347 38.000 -0.012 0.000 1.315 3 I HN -0.409 7.796 8.210 -0.008 0.000 0.446 4 A N 7.830 130.647 122.820 -0.004 0.000 2.380 4 A HA 0.552 4.870 4.320 -0.003 0.000 0.315 4 A C 0.343 177.926 177.584 -0.002 0.000 1.101 4 A CA -0.704 51.331 52.037 -0.003 0.000 0.771 4 A CB 2.646 21.645 19.000 -0.001 0.000 1.287 4 A HN 0.365 8.513 8.150 -0.004 0.000 0.436 5 T N 2.519 117.072 114.554 -0.002 0.000 2.977 5 T HA -0.358 3.990 4.350 -0.003 0.000 0.271 5 T C 0.250 174.951 174.700 0.002 0.000 1.105 5 T CA 3.435 65.535 62.100 -0.001 0.000 1.116 5 T CB -0.137 68.730 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 -1.502 118.900 120.400 0.003 0.000 2.355 6 D HA 0.045 4.850 4.640 0.006 -0.162 0.218 6 D C 0.644 176.949 176.300 0.008 0.000 1.004 6 D CA 1.757 55.761 54.000 0.005 0.000 0.880 6 D CB -0.320 40.483 40.800 0.004 0.000 0.911 6 D HN 0.028 8.328 8.370 0.002 0.070 0.528 7 D N -2.947 117.457 120.400 0.008 0.000 2.389 7 D HA 0.183 4.831 4.640 0.012 0.000 0.206 7 D C -0.012 176.298 176.300 0.017 0.000 1.055 7 D CA 1.639 55.646 54.000 0.011 0.000 0.856 7 D CB 1.615 42.419 40.800 0.006 0.000 0.957 7 D HN -0.319 8.003 8.370 0.005 0.051 0.509 8 L N -2.133 119.098 121.223 0.014 0.000 2.717 8 L HA 0.474 4.833 4.340 0.032 0.000 0.239 8 L C -0.923 175.957 176.870 0.018 0.000 1.086 8 L CA 0.196 55.047 54.840 0.019 0.000 0.897 8 L CB 3.100 45.162 42.059 0.006 0.000 1.214 8 L HN -0.805 7.274 8.230 0.009 0.156 0.508 9 E N -1.516 118.691 120.200 0.011 0.000 2.256 9 E HA 0.676 5.226 4.350 0.013 -0.193 0.268 9 E C -2.198 174.411 176.600 0.014 0.000 0.877 9 E CA -1.178 55.227 56.400 0.009 0.000 0.757 9 E CB 3.761 33.458 29.700 -0.004 0.000 1.183 9 E HN 0.001 8.269 8.360 0.009 0.098 0.418 10 V N 1.613 121.540 119.914 0.021 0.000 2.735 10 V HA 0.444 4.573 4.120 0.015 0.000 0.310 10 V C -2.531 173.574 176.094 0.018 0.000 1.061 10 V CA -3.361 58.951 62.300 0.020 0.000 0.913 10 V CB 4.047 35.887 31.823 0.027 0.000 1.005 10 V HN 1.031 9.120 8.190 0.026 0.116 0.428 11 A N 6.182 129.010 122.820 0.013 0.000 2.520 11 A HA -0.205 4.121 4.320 0.010 0.000 0.245 11 A C -0.434 177.159 177.584 0.014 0.000 1.072 11 A CA 0.239 52.283 52.037 0.011 0.000 0.761 11 A CB -0.274 18.731 19.000 0.008 0.000 1.004 11 A HN 0.144 8.301 8.150 0.012 0.000 0.499 12 C N 5.235 124.543 119.300 0.014 0.000 2.758 12 C HA -0.100 4.373 4.460 0.022 0.000 0.371 12 C C -0.139 174.860 174.990 0.014 0.000 1.342 12 C CA 0.164 59.193 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 -0.108 8.128 8.230 0.011 0.000 0.730 13 P HA -0.234 4.193 4.420 0.011 0.000 0.217 13 P C -0.384 176.922 177.300 0.009 0.000 1.151 13 P CA 1.933 65.040 63.100 0.012 0.000 0.849 13 P CB 0.320 32.027 31.700 0.012 0.000 0.787 14 K N -5.945 114.461 120.400 0.009 0.000 2.645 14 K HA -0.004 4.319 4.320 0.006 0.000 0.203 14 K C -1.623 174.981 176.600 0.006 0.000 1.653 14 K CA 0.734 57.026 56.287 0.007 0.000 1.138 14 K CB 0.544 33.048 32.500 0.007 0.000 1.515 14 K HN 0.084 8.294 8.250 0.010 0.046 0.592 15 C N -1.063 118.241 119.300 0.007 0.000 2.422 15 C HA 0.555 5.018 4.460 0.005 0.000 0.301 15 C C 0.379 175.372 174.990 0.005 0.000 1.444 15 C CA -3.288 55.734 59.018 0.006 0.000 1.771 15 C CB -1.929 25.814 27.740 0.006 0.000 2.834 15 C HN -0.064 8.171 8.230 0.009 0.000 0.545 16 E N 0.482 120.685 120.200 0.005 0.000 2.335 16 E HA 0.005 4.430 4.350 0.004 -0.073 0.191 16 E C -0.096 176.505 176.600 0.003 0.000 1.077 16 E CA 0.251 56.654 56.400 0.004 0.000 1.010 16 E CB -1.859 27.844 29.700 0.006 0.000 1.141 16 E HN 0.500 8.800 8.360 0.006 0.064 0.452 17 R N -4.170 116.332 120.500 0.003 0.000 2.688 17 R HA 0.128 4.469 4.340 0.002 0.000 0.236 17 R C -0.850 175.451 176.300 0.002 0.000 0.981 17 R CA 0.890 56.992 56.100 0.002 0.000 1.139 17 R CB 0.506 30.808 30.300 0.002 0.000 1.677 17 R HN -0.314 7.874 8.270 0.003 0.084 0.554 18 A N -1.396 121.425 122.820 0.002 0.000 2.010 18 A HA 0.292 4.613 4.320 0.001 0.000 0.193 18 A C -0.020 177.565 177.584 0.001 0.000 1.659 18 A CA 0.027 52.065 52.037 0.002 0.000 1.175 18 A CB 1.581 20.582 19.000 0.002 0.000 1.301 18 A HN -0.696 7.455 8.150 0.002 0.000 0.448 19 G N -0.935 107.866 108.800 0.002 0.000 2.149 19 G HA2 -0.225 3.798 3.960 0.002 0.000 0.235 19 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 19 G C -1.778 173.124 174.900 0.002 0.000 1.018 19 G CA 0.219 45.320 45.100 0.002 0.000 0.728 19 G HN -0.287 8.004 8.290 0.003 0.000 0.508 20 E N -2.573 117.629 120.200 0.003 0.000 2.429 20 E HA 0.333 4.685 4.350 0.004 0.000 0.276 20 E C -1.607 174.995 176.600 0.005 0.000 0.953 20 E CA -2.167 54.235 56.400 0.004 0.000 0.787 20 E CB 3.124 32.826 29.700 0.003 0.000 1.307 20 E HN -0.668 7.694 8.360 0.003 0.000 0.458 21 I N 1.733 122.306 120.570 0.005 0.000 2.466 21 I HA 0.145 4.318 4.170 0.005 0.000 0.279 21 I C -0.559 175.561 176.117 0.004 0.000 1.033 21 I CA -1.875 59.429 61.300 0.005 0.000 1.123 21 I CB -0.070 37.934 38.000 0.007 0.000 1.237 21 I HN 0.954 9.051 8.210 0.005 0.116 0.460 22 E N 5.812 126.015 120.200 0.004 0.000 2.287 22 E HA -0.342 4.010 4.350 0.003 0.000 0.229 22 E C 0.420 177.021 176.600 0.003 0.000 1.194 22 E CA 0.452 56.854 56.400 0.003 0.000 0.704 22 E CB -1.212 28.490 29.700 0.003 0.000 1.216 22 E HN 0.758 9.156 8.360 0.004 -0.036 0.381 23 G N -3.302 105.500 108.800 0.003 0.000 2.186 23 G HA2 -0.422 3.539 3.960 0.002 0.000 0.266 23 G HA3 -0.422 3.539 3.960 0.002 0.000 0.266 23 G C -0.628 174.273 174.900 0.002 0.000 0.982 23 G CA 1.074 46.175 45.100 0.002 0.000 0.670 23 G HN 0.399 9.087 8.290 0.003 -0.396 0.533 24 T N 1.919 116.474 114.554 0.003 0.000 2.863 24 T HA 0.339 4.691 4.350 0.003 0.000 0.285 24 T C -2.406 172.296 174.700 0.004 0.000 1.009 24 T CA -2.575 59.527 62.100 0.003 0.000 0.989 24 T CB 1.243 70.113 68.868 0.004 0.000 1.004 24 T HN -0.864 7.171 8.240 0.003 0.207 0.455 25 P HA -0.154 4.268 4.420 0.003 0.000 0.261 25 P C -1.145 176.159 177.300 0.006 0.000 1.183 25 P CA -0.051 63.051 63.100 0.004 0.000 0.761 25 P CB 0.237 31.939 31.700 0.004 0.000 0.785 26 C N 6.398 125.702 119.300 0.007 0.000 2.527 26 C HA 0.195 4.661 4.460 0.010 0.000 0.396 26 C C -0.107 174.891 174.990 0.013 0.000 1.289 26 C CA -2.657 56.367 59.018 0.010 0.000 2.047 26 C CB -0.645 27.101 27.740 0.009 0.000 2.568 26 C HN 0.373 8.606 8.230 0.005 0.000 0.573 27 P HA -0.224 4.208 4.420 0.020 0.000 0.221 27 P C -0.760 176.558 177.300 0.030 0.000 1.160 27 P CA 2.159 65.272 63.100 0.022 0.000 0.933 27 P CB 0.353 32.068 31.700 0.024 0.000 0.793 28 A N -6.090 116.751 122.820 0.035 0.000 2.456 28 A HA 0.161 4.515 4.320 0.056 0.000 0.237 28 A C -1.708 175.892 177.584 0.027 0.000 1.217 28 A CA -0.123 51.945 52.037 0.051 0.000 0.962 28 A CB 1.845 20.897 19.000 0.086 0.000 1.079 28 A HN 0.212 8.380 8.150 0.030 0.000 0.536 29 C N -1.930 117.380 119.300 0.016 0.000 2.521 29 C HA 0.327 4.782 4.460 -0.007 0.000 0.291 29 C C 0.407 175.397 174.990 0.001 0.000 1.074 29 C CA -2.932 56.088 59.018 0.003 0.000 1.495 29 C CB -0.779 26.964 27.740 0.005 0.000 1.862 29 C HN -0.430 7.811 8.230 0.019 0.000 0.418 30 S N 4.368 120.065 115.700 -0.004 0.000 3.613 30 S HA -0.193 4.277 4.470 0.000 0.000 0.220 30 S C 0.504 175.101 174.600 -0.004 0.000 1.261 30 S CA 0.097 58.295 58.200 -0.003 0.000 1.143 30 S CB -1.548 61.648 63.200 -0.006 0.000 1.315 30 S HN 0.574 8.879 8.310 -0.008 0.000 0.450 31 G N 1.842 110.641 108.800 -0.003 0.000 2.270 31 G HA2 -0.304 3.732 3.960 -0.001 0.000 0.224 31 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.224 31 G C -0.619 174.278 174.900 -0.005 0.000 1.079 31 G CA 0.254 45.352 45.100 -0.003 0.000 0.807 31 G HN 0.450 8.628 8.290 -0.001 0.112 0.492 32 K N -1.753 118.644 120.400 -0.005 0.000 2.403 32 K HA 0.202 4.518 4.320 -0.007 0.000 0.199 32 K C 0.101 176.699 176.600 -0.004 0.000 1.199 32 K CA -1.035 55.248 56.287 -0.007 0.000 0.924 32 K CB 0.866 33.358 32.500 -0.013 0.000 1.137 32 K HN -0.263 7.985 8.250 -0.004 0.000 0.510 33 G N -2.951 105.848 108.800 -0.002 0.000 2.376 33 G HA2 -0.157 4.042 3.960 0.002 0.000 0.208 33 G HA3 -0.157 3.803 3.960 0.000 0.000 0.208 33 G C -1.110 173.792 174.900 0.003 0.000 1.032 33 G CA -0.108 44.992 45.100 0.001 0.000 0.641 33 G HN 0.126 8.415 8.290 -0.002 0.000 0.503 34 V N -2.438 117.477 119.914 0.000 0.000 2.994 34 V HA 0.560 4.765 4.120 0.008 -0.080 0.318 34 V C -1.916 174.179 176.094 0.002 0.000 1.085 34 V CA -2.672 59.630 62.300 0.003 0.000 0.998 34 V CB 2.801 34.624 31.823 0.001 0.000 1.063 34 V HN -0.784 7.324 8.190 -0.004 0.080 0.447 35 I N -7.551 113.027 120.570 0.014 0.000 2.957 35 I HA 0.503 4.672 4.170 -0.003 0.000 0.310 35 I C -1.490 174.646 176.117 0.031 0.000 1.063 35 I CA -2.879 58.434 61.300 0.023 0.000 1.033 35 I CB 3.047 41.084 38.000 0.061 0.000 1.230 35 I HN 0.726 8.838 8.210 0.020 0.110 0.447 36 L N 0.736 121.974 121.223 0.024 0.000 2.439 36 L HA 0.816 5.372 4.340 0.014 -0.207 0.259 36 L C 0.958 177.965 176.870 0.228 0.000 1.129 36 L CA -0.366 54.493 54.840 0.032 0.000 0.803 36 L CB 1.271 43.193 42.059 -0.229 0.000 1.161 36 L HN 0.130 8.357 8.230 -0.005 0.000 0.462 37 T N -0.573 114.101 114.554 0.200 0.000 2.889 37 T HA 0.325 4.779 4.350 0.174 0.000 0.278 37 T C 0.530 175.389 174.700 0.264 0.000 0.995 37 T CA -1.993 60.221 62.100 0.191 0.000 0.966 37 T CB 1.745 70.668 68.868 0.092 0.000 1.237 37 T HN 0.012 8.326 8.240 0.123 0.000 0.591 38 A N -0.027 122.867 122.820 0.124 0.000 1.902 38 A HA -0.257 4.107 4.320 0.074 0.000 0.217 38 A C 2.107 179.765 177.584 0.123 0.000 1.181 38 A CA 3.185 55.276 52.037 0.089 0.000 0.623 38 A CB -0.589 18.418 19.000 0.012 0.000 0.818 38 A HN 0.466 8.658 8.150 0.071 0.000 0.443 39 Q N 0.256 120.106 119.800 0.083 0.000 2.050 39 Q HA -0.336 4.033 4.340 0.048 0.000 0.202 39 Q C 2.379 178.421 176.000 0.070 0.000 0.980 39 Q CA 2.716 58.554 55.803 0.058 0.000 0.840 39 Q CB -0.475 28.281 28.738 0.030 0.000 0.898 39 Q HN 0.254 8.563 8.270 0.066 0.000 0.424 40 G N -1.902 106.949 108.800 0.085 0.000 2.422 40 G HA2 -0.280 3.689 3.960 0.015 0.000 0.218 40 G HA3 -0.280 3.869 3.960 0.029 -0.171 0.218 40 G C 1.407 176.327 174.900 0.035 0.000 1.140 40 G CA 1.631 46.757 45.100 0.043 0.000 0.775 40 G HN -0.524 7.750 8.290 0.100 0.076 0.545 41 Y N 1.717 122.026 120.300 0.014 0.000 2.314 41 Y HA -0.248 4.316 4.550 0.023 0.000 0.293 41 Y C 2.286 178.206 175.900 0.033 0.000 1.129 41 Y CA 4.156 62.269 58.100 0.021 0.000 1.201 41 Y CB 0.178 38.647 38.460 0.015 0.000 0.999 41 Y HN 0.516 8.797 8.280 0.338 0.202 0.541 42 T N 2.688 117.347 114.554 0.176 0.000 2.904 42 T HA -0.337 4.100 4.350 0.144 0.000 0.267 42 T C 1.612 176.376 174.700 0.107 0.000 1.059 42 T CA 4.426 66.600 62.100 0.124 0.000 1.137 42 T CB -0.182 68.731 68.868 0.075 0.000 0.879 42 T HN -0.140 8.111 8.240 0.173 0.093 0.467 43 L N -0.310 120.951 121.223 0.063 0.000 2.375 43 L HA -0.033 4.321 4.340 0.024 0.000 0.215 43 L C 1.271 178.200 176.870 0.098 0.000 1.108 43 L CA 2.328 57.195 54.840 0.046 0.000 0.830 43 L CB -0.277 41.776 42.059 -0.010 0.000 0.959 43 L HN -0.496 7.636 8.230 0.057 0.132 0.457 44 L N -0.694 120.553 121.223 0.040 0.000 2.095 44 L HA -0.154 4.192 4.340 0.009 0.000 0.204 44 L C 1.401 178.289 176.870 0.031 0.000 1.080 44 L CA 3.715 58.551 54.840 -0.007 0.000 0.759 44 L CB -0.825 41.145 42.059 -0.147 0.000 0.914 44 L HN -0.139 7.994 8.230 0.023 0.111 0.439 45 D N -0.775 119.662 120.400 0.062 0.000 2.269 45 D HA -0.277 4.365 4.640 0.003 0.000 0.208 45 D C 1.796 178.118 176.300 0.037 0.000 0.963 45 D CA 3.376 57.404 54.000 0.046 0.000 0.864 45 D CB 0.224 41.071 40.800 0.078 0.000 0.936 45 D HN -0.363 8.052 8.370 0.076 0.000 0.505 46 F N 0.378 120.311 119.950 -0.027 0.000 2.163 46 F HA -0.253 4.229 4.527 -0.075 0.000 0.297 46 F C 1.074 176.878 175.800 0.007 0.000 1.094 46 F CA 3.221 61.220 58.000 -0.001 0.000 1.290 46 F CB 0.929 39.990 39.000 0.101 0.000 1.017 46 F HN -0.811 7.655 8.300 0.291 0.009 0.483 47 I N -3.347 117.374 120.570 0.252 0.000 2.500 47 I HA -0.390 3.920 4.170 0.233 0.000 0.252 47 I C 1.648 177.767 176.117 0.003 0.000 1.142 47 I CA 2.719 64.116 61.300 0.162 0.000 1.451 47 I CB -0.050 38.041 38.000 0.153 0.000 1.093 47 I HN -0.507 7.793 8.210 0.279 0.077 0.430 48 Q N 0.329 120.107 119.800 -0.037 0.000 1.985 48 Q HA -0.378 3.932 4.340 -0.050 0.000 0.207 48 Q C 2.638 178.544 176.000 -0.157 0.000 0.996 48 Q CA 3.466 59.223 55.803 -0.078 0.000 0.851 48 Q CB -0.482 28.215 28.738 -0.069 0.000 0.921 48 Q HN 0.382 8.540 8.270 -0.002 0.110 0.418 49 K N -2.076 118.142 120.400 -0.302 0.000 2.525 49 K HA -0.147 4.120 4.320 -0.247 -0.095 0.192 49 K C 1.239 177.492 176.600 -0.578 0.000 1.029 49 K CA 1.194 57.230 56.287 -0.418 0.000 1.029 49 K CB -0.286 31.925 32.500 -0.481 0.000 0.814 49 K HN -0.553 7.517 8.250 -0.299 0.000 0.503 50 H N -4.907 114.053 119.070 -0.183 0.000 2.893 50 H HA 0.139 4.603 4.556 -0.154 0.000 0.270 50 H C -0.239 175.033 175.328 -0.094 0.000 1.095 50 H CA 1.211 57.156 56.048 -0.172 0.000 1.186 50 H CB 1.832 31.428 29.762 -0.276 0.000 1.562 50 H HN -0.397 7.550 8.280 -0.530 0.015 0.536 51 L N -2.262 118.959 121.223 -0.003 0.000 2.678 51 L HA 0.092 4.440 4.340 0.014 0.000 0.211 51 L C 0.772 177.633 176.870 -0.015 0.000 1.043 51 L CA 1.381 56.224 54.840 0.005 0.000 0.881 51 L CB 1.939 44.010 42.059 0.020 0.000 1.361 51 L HN -0.068 8.019 8.230 -0.054 0.110 0.484 52 N N -2.694 115.988 118.700 -0.031 0.000 2.348 52 N HA 0.106 4.833 4.740 -0.021 0.000 0.183 52 N C -0.802 174.683 175.510 -0.041 0.000 1.094 52 N CA 0.805 53.837 53.050 -0.029 0.000 0.885 52 N CB 1.899 40.371 38.487 -0.025 0.000 1.065 52 N HN -0.023 8.232 8.380 -0.043 0.099 0.472 53 K N 0.000 120.361 120.400 -0.066 0.000 2.780 53 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 53 K CA 0.000 56.243 56.287 -0.072 0.000 0.838 53 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 53 K HN 0.000 8.075 8.250 -0.084 0.125 0.543