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_B 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 -0.008 0.000 1.184 3 I N 2.361 122.926 120.570 -0.008 0.000 2.404 3 I HA 0.299 4.464 4.170 -0.008 0.000 0.293 3 I C -1.558 174.555 176.117 -0.006 0.000 0.992 3 I CA -0.380 60.915 61.300 -0.008 0.000 1.149 3 I CB 0.505 38.497 38.000 -0.012 0.000 1.315 3 I HN -0.470 7.735 8.210 -0.008 0.000 0.446 4 A N 7.892 130.709 122.820 -0.004 0.000 2.380 4 A HA 0.487 4.805 4.320 -0.003 0.000 0.315 4 A C -0.382 177.201 177.584 -0.002 0.000 1.101 4 A CA -0.686 51.349 52.037 -0.003 0.000 0.771 4 A CB 1.569 20.568 19.000 -0.001 0.000 1.287 4 A HN 0.258 8.405 8.150 -0.004 0.000 0.436 5 T N 1.224 115.777 114.554 -0.002 0.000 3.051 5 T HA -0.286 4.062 4.350 -0.003 0.000 0.269 5 T C 0.531 175.232 174.700 0.001 0.000 1.127 5 T CA 2.915 65.014 62.100 -0.002 0.000 1.107 5 T CB -0.086 68.781 68.868 -0.003 0.000 0.898 5 T HN 0.298 8.537 8.240 -0.002 0.000 0.517 6 D N -1.531 118.870 120.400 0.002 0.000 2.355 6 D HA 0.011 4.811 4.640 0.006 -0.156 0.218 6 D C 0.482 176.786 176.300 0.008 0.000 1.004 6 D CA 2.043 56.046 54.000 0.005 0.000 0.880 6 D CB -0.343 40.459 40.800 0.004 0.000 0.911 6 D HN 0.026 8.325 8.370 0.001 0.071 0.528 7 D N -2.485 117.919 120.400 0.007 0.000 2.389 7 D HA 0.204 4.851 4.640 0.012 0.000 0.206 7 D C 0.129 176.439 176.300 0.016 0.000 1.055 7 D CA 1.677 55.683 54.000 0.010 0.000 0.856 7 D CB 1.845 42.648 40.800 0.006 0.000 0.957 7 D HN -0.378 7.945 8.370 0.004 0.049 0.509 8 L N -2.240 118.991 121.223 0.013 0.000 2.717 8 L HA 0.466 4.824 4.340 0.030 0.000 0.239 8 L C -0.924 175.956 176.870 0.016 0.000 1.086 8 L CA 0.171 55.021 54.840 0.017 0.000 0.897 8 L CB 3.037 45.099 42.059 0.004 0.000 1.214 8 L HN -0.828 7.254 8.230 0.008 0.152 0.508 9 E N -1.590 118.616 120.200 0.010 0.000 2.256 9 E HA 0.656 5.200 4.350 0.011 -0.187 0.268 9 E C -2.210 174.398 176.600 0.013 0.000 0.877 9 E CA -1.155 55.250 56.400 0.007 0.000 0.757 9 E CB 3.774 33.471 29.700 -0.005 0.000 1.183 9 E HN -0.076 8.289 8.360 0.008 0.000 0.418 10 V N 1.605 121.531 119.914 0.020 0.000 2.735 10 V HA 0.443 4.572 4.120 0.015 0.000 0.310 10 V C -2.525 173.580 176.094 0.018 0.000 1.061 10 V CA -3.368 58.944 62.300 0.020 0.000 0.913 10 V CB 4.050 35.889 31.823 0.027 0.000 1.005 10 V HN 1.038 9.126 8.190 0.025 0.117 0.428 11 A N 6.300 129.128 122.820 0.013 0.000 2.520 11 A HA -0.212 4.113 4.320 0.009 0.000 0.245 11 A C -0.490 177.103 177.584 0.014 0.000 1.072 11 A CA 0.228 52.272 52.037 0.011 0.000 0.761 11 A CB -0.307 18.698 19.000 0.008 0.000 1.004 11 A HN 0.140 8.297 8.150 0.012 0.000 0.499 12 C N 5.683 124.992 119.300 0.014 0.000 2.758 12 C HA -0.068 4.405 4.460 0.022 0.000 0.371 12 C C 0.199 175.198 174.990 0.014 0.000 1.342 12 C CA 0.070 59.098 59.018 0.017 0.000 2.257 12 C CB -1.087 26.662 27.740 0.015 0.000 2.621 12 C HN -0.110 8.127 8.230 0.011 0.000 0.730 13 P HA -0.221 4.205 4.420 0.011 0.000 0.217 13 P C -0.263 177.043 177.300 0.009 0.000 1.151 13 P CA 2.047 65.154 63.100 0.012 0.000 0.849 13 P CB 0.251 31.958 31.700 0.012 0.000 0.787 14 K N -5.967 114.439 120.400 0.009 0.000 2.645 14 K HA -0.002 4.322 4.320 0.006 0.000 0.203 14 K C -1.655 174.949 176.600 0.006 0.000 1.653 14 K CA 0.730 57.021 56.287 0.007 0.000 1.138 14 K CB 0.572 33.076 32.500 0.007 0.000 1.515 14 K HN 0.091 8.296 8.250 0.010 0.051 0.592 15 C N -0.942 118.363 119.300 0.007 0.000 2.513 15 C HA 0.551 5.013 4.460 0.005 0.000 0.281 15 C C 0.354 175.347 174.990 0.005 0.000 1.501 15 C CA -3.272 55.749 59.018 0.006 0.000 1.749 15 C CB -1.835 25.909 27.740 0.006 0.000 2.955 15 C HN -0.070 8.165 8.230 0.009 0.000 0.532 16 E N 0.634 120.837 120.200 0.005 0.000 2.335 16 E HA -0.011 4.401 4.350 0.004 -0.060 0.191 16 E C -0.171 176.431 176.600 0.003 0.000 1.077 16 E CA 0.247 56.649 56.400 0.004 0.000 1.010 16 E CB -1.866 27.838 29.700 0.005 0.000 1.141 16 E HN 0.528 8.829 8.360 0.006 0.062 0.452 17 R N -4.175 116.327 120.500 0.003 0.000 2.688 17 R HA 0.116 4.457 4.340 0.002 0.000 0.236 17 R C -0.840 175.461 176.300 0.002 0.000 0.981 17 R CA 0.940 57.041 56.100 0.002 0.000 1.139 17 R CB 0.477 30.779 30.300 0.002 0.000 1.677 17 R HN -0.310 7.880 8.270 0.003 0.081 0.554 18 A N -1.404 121.417 122.820 0.002 0.000 2.010 18 A HA 0.291 4.612 4.320 0.001 0.000 0.193 18 A C 0.022 177.607 177.584 0.001 0.000 1.659 18 A CA -0.022 52.016 52.037 0.002 0.000 1.175 18 A CB 1.564 20.565 19.000 0.002 0.000 1.301 18 A HN -0.705 7.447 8.150 0.002 0.000 0.448 19 G N -0.992 107.809 108.800 0.002 0.000 2.142 19 G HA2 -0.220 3.804 3.960 0.002 0.000 0.225 19 G HA3 -0.220 3.740 3.960 0.001 0.000 0.225 19 G C -1.757 173.145 174.900 0.002 0.000 1.015 19 G CA 0.202 45.303 45.100 0.002 0.000 0.716 19 G HN -0.309 7.983 8.290 0.003 0.000 0.508 20 E N -2.480 117.722 120.200 0.003 0.000 2.429 20 E HA 0.343 4.695 4.350 0.004 0.000 0.276 20 E C -1.594 175.009 176.600 0.005 0.000 0.953 20 E CA -2.195 54.208 56.400 0.004 0.000 0.787 20 E CB 3.140 32.842 29.700 0.003 0.000 1.307 20 E HN -0.667 7.696 8.360 0.004 0.000 0.458 21 I N 1.636 122.209 120.570 0.005 0.000 2.466 21 I HA 0.156 4.329 4.170 0.005 0.000 0.279 21 I C -0.583 175.537 176.117 0.004 0.000 1.033 21 I CA -1.775 59.528 61.300 0.005 0.000 1.123 21 I CB 0.095 38.099 38.000 0.007 0.000 1.237 21 I HN 0.976 9.073 8.210 0.005 0.116 0.460 22 E N 6.281 126.484 120.200 0.004 0.000 2.340 22 E HA -0.366 3.986 4.350 0.003 0.000 0.240 22 E C 0.304 176.905 176.600 0.003 0.000 1.154 22 E CA 0.504 56.906 56.400 0.003 0.000 0.717 22 E CB -1.431 28.271 29.700 0.003 0.000 1.250 22 E HN 0.916 9.312 8.360 0.004 -0.034 0.386 23 G N -3.729 105.073 108.800 0.003 0.000 2.196 23 G HA2 -0.444 3.517 3.960 0.002 0.000 0.268 23 G HA3 -0.444 3.517 3.960 0.002 0.000 0.268 23 G C -0.441 174.461 174.900 0.002 0.000 0.975 23 G CA 1.039 46.140 45.100 0.002 0.000 0.648 23 G HN 0.368 9.052 8.290 0.003 -0.392 0.538 24 T N 2.518 117.074 114.554 0.003 0.000 2.863 24 T HA 0.342 4.694 4.350 0.003 0.000 0.285 24 T C -2.436 172.266 174.700 0.004 0.000 1.009 24 T CA -2.460 59.642 62.100 0.003 0.000 0.989 24 T CB 1.337 70.207 68.868 0.004 0.000 1.004 24 T HN -0.720 7.306 8.240 0.003 0.215 0.455 25 P HA -0.165 4.257 4.420 0.004 0.000 0.260 25 P C -1.168 176.135 177.300 0.006 0.000 1.185 25 P CA -0.066 63.037 63.100 0.004 0.000 0.763 25 P CB 0.075 31.778 31.700 0.004 0.000 0.776 26 C N 6.410 125.714 119.300 0.007 0.000 2.593 26 C HA 0.183 4.649 4.460 0.010 0.000 0.409 26 C C -0.077 174.921 174.990 0.014 0.000 1.304 26 C CA -2.374 56.650 59.018 0.010 0.000 2.007 26 C CB -0.592 27.154 27.740 0.009 0.000 2.614 26 C HN 0.392 8.625 8.230 0.006 0.000 0.585 27 P HA -0.223 4.209 4.420 0.020 0.000 0.221 27 P C -0.772 176.547 177.300 0.031 0.000 1.160 27 P CA 2.170 65.284 63.100 0.023 0.000 0.933 27 P CB 0.345 32.060 31.700 0.024 0.000 0.793 28 A N -6.063 116.779 122.820 0.036 0.000 2.456 28 A HA 0.153 4.508 4.320 0.058 0.000 0.237 28 A C -1.729 175.872 177.584 0.029 0.000 1.217 28 A CA -0.041 52.027 52.037 0.052 0.000 0.962 28 A CB 1.761 20.813 19.000 0.086 0.000 1.079 28 A HN 0.241 8.409 8.150 0.030 0.000 0.536 29 C N -1.985 117.325 119.300 0.017 0.000 2.653 29 C HA 0.304 4.760 4.460 -0.007 0.000 0.291 29 C C 0.362 175.352 174.990 0.001 0.000 1.064 29 C CA -2.851 56.169 59.018 0.003 0.000 1.469 29 C CB -0.652 27.091 27.740 0.005 0.000 1.861 29 C HN -0.399 7.843 8.230 0.020 0.000 0.434 30 S N 4.460 120.158 115.700 -0.003 0.000 3.613 30 S HA -0.186 4.285 4.470 0.001 0.000 0.220 30 S C 0.542 175.139 174.600 -0.004 0.000 1.261 30 S CA 0.132 58.330 58.200 -0.003 0.000 1.143 30 S CB -1.524 61.673 63.200 -0.005 0.000 1.315 30 S HN 0.563 8.869 8.310 -0.008 0.000 0.450 31 G N 1.617 110.415 108.800 -0.002 0.000 2.270 31 G HA2 -0.301 3.737 3.960 -0.001 0.000 0.224 31 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.224 31 G C -0.565 174.333 174.900 -0.004 0.000 1.079 31 G CA 0.225 45.324 45.100 -0.002 0.000 0.807 31 G HN 0.443 8.625 8.290 -0.001 0.108 0.492 32 K N -1.729 118.668 120.400 -0.005 0.000 2.403 32 K HA 0.199 4.515 4.320 -0.007 0.000 0.199 32 K C 0.119 176.717 176.600 -0.004 0.000 1.199 32 K CA -1.044 55.238 56.287 -0.007 0.000 0.924 32 K CB 0.857 33.349 32.500 -0.013 0.000 1.137 32 K HN -0.280 7.968 8.250 -0.004 0.000 0.510 33 G N -2.890 105.909 108.800 -0.002 0.000 2.376 33 G HA2 -0.152 4.047 3.960 0.002 0.000 0.208 33 G HA3 -0.152 3.808 3.960 0.000 0.000 0.208 33 G C -1.092 173.810 174.900 0.003 0.000 1.032 33 G CA -0.099 45.002 45.100 0.001 0.000 0.641 33 G HN 0.118 8.408 8.290 -0.001 0.000 0.503 34 V N -2.625 117.289 119.914 0.000 0.000 2.994 34 V HA 0.555 4.762 4.120 0.008 -0.083 0.318 34 V C -1.878 174.217 176.094 0.002 0.000 1.085 34 V CA -2.698 59.603 62.300 0.003 0.000 0.998 34 V CB 2.742 34.565 31.823 0.000 0.000 1.063 34 V HN -0.767 7.342 8.190 -0.004 0.079 0.447 35 I N -7.411 113.167 120.570 0.014 0.000 2.957 35 I HA 0.506 4.674 4.170 -0.003 0.000 0.310 35 I C -1.499 174.636 176.117 0.031 0.000 1.063 35 I CA -2.921 58.393 61.300 0.023 0.000 1.033 35 I CB 3.072 41.108 38.000 0.061 0.000 1.230 35 I HN 0.738 8.849 8.210 0.020 0.110 0.447 36 L N 0.817 122.054 121.223 0.023 0.000 2.439 36 L HA 0.803 5.353 4.340 0.011 -0.204 0.259 36 L C 0.963 177.967 176.870 0.224 0.000 1.129 36 L CA -0.344 54.513 54.840 0.028 0.000 0.803 36 L CB 1.249 43.163 42.059 -0.241 0.000 1.161 36 L HN 0.144 8.372 8.230 -0.003 0.000 0.462 37 T N -0.597 114.075 114.554 0.196 0.000 2.889 37 T HA 0.325 4.779 4.350 0.174 0.000 0.278 37 T C 0.532 175.391 174.700 0.265 0.000 0.995 37 T CA -1.983 60.231 62.100 0.190 0.000 0.966 37 T CB 1.744 70.667 68.868 0.091 0.000 1.237 37 T HN 0.005 8.316 8.240 0.119 0.000 0.591 38 A N -0.055 122.841 122.820 0.127 0.000 1.902 38 A HA -0.254 4.117 4.320 0.084 0.000 0.217 38 A C 2.080 179.738 177.584 0.124 0.000 1.181 38 A CA 3.179 55.272 52.037 0.094 0.000 0.623 38 A CB -0.575 18.435 19.000 0.016 0.000 0.818 38 A HN 0.463 8.658 8.150 0.074 0.000 0.443 39 Q N 0.208 120.058 119.800 0.083 0.000 2.084 39 Q HA -0.335 4.033 4.340 0.047 0.000 0.202 39 Q C 2.395 178.436 176.000 0.067 0.000 0.978 39 Q CA 2.706 58.543 55.803 0.057 0.000 0.844 39 Q CB -0.461 28.294 28.738 0.029 0.000 0.898 39 Q HN 0.251 8.561 8.270 0.067 0.000 0.426 40 G N -1.903 106.946 108.800 0.083 0.000 2.422 40 G HA2 -0.274 3.693 3.960 0.012 0.000 0.218 40 G HA3 -0.274 3.870 3.960 0.024 -0.170 0.218 40 G C 1.392 176.309 174.900 0.028 0.000 1.140 40 G CA 1.586 46.709 45.100 0.039 0.000 0.775 40 G HN -0.542 7.729 8.290 0.100 0.080 0.545 41 Y N 1.704 122.013 120.300 0.014 0.000 2.314 41 Y HA -0.251 4.313 4.550 0.023 0.000 0.293 41 Y C 2.276 178.196 175.900 0.033 0.000 1.129 41 Y CA 4.167 62.280 58.100 0.021 0.000 1.201 41 Y CB 0.177 38.647 38.460 0.015 0.000 0.999 41 Y HN 0.509 8.792 8.280 0.335 0.199 0.541 42 T N 2.663 117.322 114.554 0.174 0.000 2.867 42 T HA -0.337 4.098 4.350 0.143 0.000 0.268 42 T C 1.592 176.355 174.700 0.106 0.000 1.057 42 T CA 4.408 66.581 62.100 0.122 0.000 1.136 42 T CB -0.187 68.725 68.868 0.073 0.000 0.874 42 T HN -0.142 8.107 8.240 0.171 0.093 0.466 43 L N -0.370 120.890 121.223 0.061 0.000 2.375 43 L HA -0.030 4.323 4.340 0.022 0.000 0.215 43 L C 1.263 178.191 176.870 0.097 0.000 1.108 43 L CA 2.298 57.164 54.840 0.044 0.000 0.830 43 L CB -0.275 41.777 42.059 -0.012 0.000 0.959 43 L HN -0.511 7.618 8.230 0.055 0.135 0.457 44 L N -0.739 120.507 121.223 0.038 0.000 2.095 44 L HA -0.145 4.200 4.340 0.008 0.000 0.204 44 L C 1.399 178.288 176.870 0.032 0.000 1.080 44 L CA 3.692 58.528 54.840 -0.008 0.000 0.759 44 L CB -0.827 41.143 42.059 -0.150 0.000 0.914 44 L HN -0.166 7.963 8.230 0.021 0.113 0.439 45 D N -0.751 119.686 120.400 0.063 0.000 2.269 45 D HA -0.274 4.370 4.640 0.005 0.000 0.208 45 D C 1.775 178.099 176.300 0.040 0.000 0.963 45 D CA 3.376 57.405 54.000 0.048 0.000 0.864 45 D CB 0.226 41.074 40.800 0.080 0.000 0.936 45 D HN -0.365 8.051 8.370 0.077 0.000 0.505 46 F N 0.370 120.305 119.950 -0.026 0.000 2.163 46 F HA -0.250 4.233 4.527 -0.072 0.000 0.297 46 F C 1.042 176.849 175.800 0.011 0.000 1.094 46 F CA 3.232 61.232 58.000 0.001 0.000 1.290 46 F CB 0.926 39.986 39.000 0.101 0.000 1.017 46 F HN -0.807 7.658 8.300 0.291 0.010 0.483 47 I N -3.322 117.398 120.570 0.250 0.000 2.500 47 I HA -0.387 3.921 4.170 0.231 0.000 0.252 47 I C 1.640 177.759 176.117 0.004 0.000 1.142 47 I CA 2.713 64.110 61.300 0.161 0.000 1.451 47 I CB -0.047 38.045 38.000 0.153 0.000 1.093 47 I HN -0.550 7.747 8.210 0.277 0.079 0.430 48 Q N 0.281 120.060 119.800 -0.034 0.000 1.985 48 Q HA -0.383 3.928 4.340 -0.048 0.000 0.207 48 Q C 2.636 178.545 176.000 -0.152 0.000 0.996 48 Q CA 3.439 59.197 55.803 -0.075 0.000 0.851 48 Q CB -0.494 28.204 28.738 -0.066 0.000 0.921 48 Q HN 0.382 8.542 8.270 -0.000 0.110 0.418 49 K N -2.118 118.105 120.400 -0.294 0.000 2.525 49 K HA -0.147 4.131 4.320 -0.242 -0.103 0.192 49 K C 1.236 177.496 176.600 -0.567 0.000 1.029 49 K CA 1.182 57.224 56.287 -0.409 0.000 1.029 49 K CB -0.289 31.928 32.500 -0.472 0.000 0.814 49 K HN -0.576 7.500 8.250 -0.290 0.000 0.503 50 H N -4.915 114.047 119.070 -0.181 0.000 2.893 50 H HA 0.142 4.606 4.556 -0.152 0.000 0.270 50 H C -0.225 175.047 175.328 -0.094 0.000 1.095 50 H CA 1.214 57.159 56.048 -0.171 0.000 1.186 50 H CB 1.841 31.440 29.762 -0.273 0.000 1.562 50 H HN -0.403 7.554 8.280 -0.513 0.016 0.536 51 L N -2.236 118.986 121.223 -0.001 0.000 2.678 51 L HA 0.091 4.440 4.340 0.014 0.000 0.211 51 L C 0.782 177.644 176.870 -0.014 0.000 1.043 51 L CA 1.393 56.236 54.840 0.006 0.000 0.881 51 L CB 1.928 43.999 42.059 0.020 0.000 1.361 51 L HN -0.059 8.030 8.230 -0.051 0.110 0.484 52 N N -2.748 115.935 118.700 -0.029 0.000 2.348 52 N HA 0.107 4.835 4.740 -0.020 0.000 0.183 52 N C -0.800 174.686 175.510 -0.040 0.000 1.094 52 N CA 0.797 53.830 53.050 -0.028 0.000 0.885 52 N CB 1.892 40.365 38.487 -0.024 0.000 1.065 52 N HN -0.018 8.238 8.380 -0.041 0.099 0.472 53 K N 0.000 120.362 120.400 -0.064 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 -0.071 0.000 0.838 53 K CB 0.000 32.444 32.500 -0.092 0.000 1.064 53 K HN 0.000 8.081 8.250 -0.082 0.120 0.543