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 3knm_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 K N 2.416 122.825 120.400 0.015 0.000 1.985 2 K HA 0.212 4.532 4.320 -0.000 0.000 0.234 2 K C -0.358 176.257 176.600 0.025 0.000 1.140 2 K CA -0.265 56.030 56.287 0.015 0.000 1.141 2 K CB -0.425 32.079 32.500 0.006 0.000 1.165 2 K HN 0.243 nan 8.250 nan 0.000 0.301 3 R N 0.617 121.140 120.500 0.039 0.000 3.016 3 R HA -0.079 4.261 4.340 -0.000 0.000 0.285 3 R C 1.956 178.300 176.300 0.074 0.000 1.041 3 R CA 0.550 56.686 56.100 0.060 0.000 1.196 3 R CB -0.305 30.044 30.300 0.082 0.000 1.160 3 R HN 0.662 nan 8.270 nan 0.000 0.530 4 T N -2.378 112.239 114.554 0.105 0.000 2.896 4 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 4 T C 0.702 175.527 174.700 0.208 0.000 1.050 4 T CA 0.099 62.276 62.100 0.128 0.000 1.140 4 T CB 0.006 68.948 68.868 0.124 0.000 0.877 4 T HN 0.591 nan 8.240 nan 0.000 0.457 5 W N 3.091 124.399 121.300 0.013 0.000 2.507 5 W HA 0.342 5.002 4.660 0.000 0.000 0.334 5 W C -1.057 175.471 176.519 0.015 0.000 1.165 5 W CA -0.896 56.459 57.345 0.017 0.000 1.460 5 W CB 0.383 29.852 29.460 0.015 0.000 1.404 5 W HN 0.209 nan 8.180 nan 0.000 0.435 6 Q N 8.004 127.541 119.800 -0.438 0.000 2.644 6 Q HA 0.199 4.539 4.340 -0.000 0.000 0.245 6 Q C -1.910 173.604 176.000 -0.811 0.000 1.064 6 Q CA -1.795 53.710 55.803 -0.496 0.000 0.860 6 Q CB 0.591 29.189 28.738 -0.234 0.000 1.145 6 Q HN 0.396 nan 8.270 nan 0.000 0.515 7 P HA -0.071 nan 4.420 nan 0.000 0.261 7 P C -0.342 176.685 177.300 -0.455 0.000 1.165 7 P CA 0.304 62.801 63.100 -1.005 0.000 0.759 7 P CB 0.593 31.959 31.700 -0.557 0.000 0.772 8 N N 2.099 120.603 118.700 -0.326 0.000 2.369 8 N HA 0.196 4.936 4.740 -0.000 0.000 0.287 8 N C 0.720 176.186 175.510 -0.073 0.000 1.067 8 N CA -0.818 52.135 53.050 -0.161 0.000 0.888 8 N CB 1.537 39.936 38.487 -0.147 0.000 1.616 8 N HN 0.085 nan 8.380 nan 0.000 0.482 9 R N 1.487 121.968 120.500 -0.032 0.000 2.062 9 R HA 0.117 4.457 4.340 -0.000 0.000 0.226 9 R C 1.661 177.968 176.300 0.012 0.000 1.125 9 R CA 0.679 56.785 56.100 0.011 0.000 0.966 9 R CB -0.053 30.257 30.300 0.016 0.000 0.861 9 R HN 0.519 nan 8.270 nan 0.000 0.433 10 R N 1.215 121.712 120.500 -0.006 0.000 2.152 10 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 10 R C 2.005 178.298 176.300 -0.012 0.000 1.117 10 R CA 1.486 57.582 56.100 -0.005 0.000 0.981 10 R CB 0.056 30.348 30.300 -0.013 0.000 0.870 10 R HN -0.090 nan 8.270 nan 0.000 0.451 11 K N 0.800 121.186 120.400 -0.024 0.000 1.973 11 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 11 K C 2.005 178.587 176.600 -0.030 0.000 1.045 11 K CA 1.733 57.998 56.287 -0.038 0.000 0.937 11 K CB -0.372 32.095 32.500 -0.055 0.000 0.721 11 K HN -0.011 nan 8.250 nan 0.000 0.438 12 R N -0.171 120.346 120.500 0.028 0.000 2.096 12 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 12 R C 2.137 178.487 176.300 0.084 0.000 1.139 12 R CA 1.910 58.079 56.100 0.115 0.000 0.952 12 R CB -0.667 29.757 30.300 0.207 0.000 0.854 12 R HN 0.353 nan 8.270 nan 0.000 0.436 13 A N 0.804 123.664 122.820 0.068 0.000 1.902 13 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 13 A C 1.999 179.607 177.584 0.039 0.000 1.181 13 A CA 1.620 53.697 52.037 0.067 0.000 0.623 13 A CB -0.364 18.669 19.000 0.055 0.000 0.818 13 A HN 0.315 nan 8.150 nan 0.000 0.443 14 K N -1.248 119.153 120.400 0.002 0.000 2.217 14 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 14 K C 1.896 178.459 176.600 -0.062 0.000 1.051 14 K CA 1.478 57.753 56.287 -0.019 0.000 0.952 14 K CB -0.120 32.365 32.500 -0.024 0.000 0.736 14 K HN 0.494 nan 8.250 nan 0.000 0.453 15 T N -0.220 114.247 114.554 -0.145 0.000 2.866 15 T HA -0.012 4.338 4.350 -0.000 0.000 0.250 15 T C 1.071 175.609 174.700 -0.270 0.000 1.033 15 T CA 0.794 62.723 62.100 -0.285 0.000 1.145 15 T CB 0.012 68.559 68.868 -0.534 0.000 0.866 15 T HN 0.218 nan 8.240 nan 0.000 0.434 16 H N 0.623 119.724 119.070 0.051 0.000 2.505 16 H HA 0.416 4.972 4.556 -0.000 0.000 0.289 16 H C 1.242 176.605 175.328 0.057 0.000 1.052 16 H CA -0.548 55.529 56.048 0.049 0.000 1.156 16 H CB -0.591 29.208 29.762 0.061 0.000 1.507 16 H HN 0.285 nan 8.280 nan 0.000 0.548 17 G N 0.157 109.028 108.800 0.117 0.000 2.690 17 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.239 17 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.239 17 G C 0.669 175.649 174.900 0.133 0.000 1.233 17 G CA -0.372 44.804 45.100 0.128 0.000 0.847 17 G HN 0.359 nan 8.290 nan 0.000 0.588 18 F N 0.326 120.306 119.950 0.050 0.000 2.259 18 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 18 F C 2.671 178.491 175.800 0.033 0.000 1.088 18 F CA 1.156 59.181 58.000 0.042 0.000 1.358 18 F CB 0.160 39.181 39.000 0.036 0.000 1.040 18 F HN 0.419 nan 8.300 nan 0.000 0.505 19 R N 0.206 120.770 120.500 0.106 0.000 2.075 19 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 19 R C 2.542 178.805 176.300 -0.063 0.000 1.114 19 R CA 0.989 57.099 56.100 0.017 0.000 0.972 19 R CB -0.892 29.470 30.300 0.104 0.000 0.869 19 R HN 0.321 nan 8.270 nan 0.000 0.437 20 A N 1.789 124.596 122.820 -0.022 0.000 1.917 20 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 20 A C 2.041 179.587 177.584 -0.064 0.000 1.182 20 A CA 1.323 53.343 52.037 -0.029 0.000 0.633 20 A CB -0.330 18.665 19.000 -0.008 0.000 0.819 20 A HN 0.104 nan 8.150 nan 0.000 0.448 21 R N -1.060 119.378 120.500 -0.102 0.000 2.075 21 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 21 R C 2.149 178.344 176.300 -0.175 0.000 1.140 21 R CA 1.520 57.542 56.100 -0.130 0.000 0.928 21 R CB -0.944 29.250 30.300 -0.178 0.000 0.834 21 R HN 0.481 nan 8.270 nan 0.000 0.429 22 M N 0.561 119.976 119.600 -0.307 0.000 2.255 22 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 22 M C 2.106 178.329 176.300 -0.129 0.000 1.071 22 M CA 1.344 56.488 55.300 -0.261 0.000 1.074 22 M CB -0.831 31.557 32.600 -0.352 0.000 1.384 22 M HN 0.169 nan 8.290 nan 0.000 0.415 23 R N -0.398 120.043 120.500 -0.098 0.000 2.189 23 R HA -0.051 4.288 4.340 -0.000 0.000 0.218 23 R C 0.646 176.921 176.300 -0.041 0.000 1.074 23 R CA 0.951 57.019 56.100 -0.054 0.000 0.991 23 R CB 0.210 30.488 30.300 -0.038 0.000 0.883 23 R HN 0.276 nan 8.270 nan 0.000 0.457 24 T N -0.512 114.015 114.554 -0.044 0.000 2.855 24 T HA 0.332 4.682 4.350 -0.000 0.000 0.281 24 T C -2.010 172.671 174.700 -0.032 0.000 1.007 24 T CA -2.597 59.484 62.100 -0.030 0.000 1.009 24 T CB 1.850 70.705 68.868 -0.022 0.000 0.983 24 T HN -0.074 nan 8.240 nan 0.000 0.455 25 P HA 0.025 nan 4.420 nan 0.000 0.218 25 P C 1.472 178.761 177.300 -0.019 0.000 1.149 25 P CA 1.157 64.245 63.100 -0.020 0.000 0.817 25 P CB -0.215 31.477 31.700 -0.013 0.000 0.785 26 G N 0.253 109.043 108.800 -0.016 0.000 2.394 26 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 26 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 26 G C 1.881 176.771 174.900 -0.016 0.000 1.165 26 G CA 0.797 45.890 45.100 -0.012 0.000 0.784 26 G HN 0.366 nan 8.290 nan 0.000 0.535 27 G N 0.246 109.032 108.800 -0.024 0.000 2.422 27 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 27 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 27 G C 1.902 176.767 174.900 -0.059 0.000 1.140 27 G CA 0.571 45.650 45.100 -0.036 0.000 0.775 27 G HN 0.387 nan 8.290 nan 0.000 0.545 28 R N 0.061 120.524 120.500 -0.060 0.000 2.075 28 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 28 R C 2.447 178.722 176.300 -0.041 0.000 1.126 28 R CA 1.000 57.060 56.100 -0.067 0.000 0.963 28 R CB -0.202 30.066 30.300 -0.053 0.000 0.858 28 R HN 0.184 nan 8.270 nan 0.000 0.435 29 K N 0.609 120.993 120.400 -0.026 0.000 2.362 29 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 29 K C 1.839 178.432 176.600 -0.010 0.000 1.046 29 K CA 0.665 56.944 56.287 -0.014 0.000 0.952 29 K CB 0.184 32.678 32.500 -0.010 0.000 0.753 29 K HN 0.051 nan 8.250 nan 0.000 0.466 30 V N 1.465 121.370 119.914 -0.015 0.000 2.270 30 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 30 V C 2.272 178.365 176.094 -0.001 0.000 1.043 30 V CA 1.398 63.693 62.300 -0.008 0.000 1.014 30 V CB -0.367 31.451 31.823 -0.008 0.000 0.645 30 V HN 0.260 nan 8.190 nan 0.000 0.447 31 L N 0.027 121.245 121.223 -0.008 0.000 1.970 31 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 31 L C 2.766 179.651 176.870 0.026 0.000 1.071 31 L CA 1.977 56.825 54.840 0.014 0.000 0.751 31 L CB -0.779 41.273 42.059 -0.011 0.000 0.889 31 L HN 0.284 nan 8.230 nan 0.000 0.432 32 K N 0.656 121.064 120.400 0.014 0.000 2.077 32 K HA -0.280 4.040 4.320 -0.000 0.000 0.213 32 K C 2.190 178.802 176.600 0.020 0.000 1.051 32 K CA 1.893 58.191 56.287 0.018 0.000 0.929 32 K CB -0.278 32.227 32.500 0.008 0.000 0.715 32 K HN 0.224 nan 8.250 nan 0.000 0.451 33 R N -0.031 120.478 120.500 0.014 0.000 2.070 33 R HA -0.068 4.272 4.340 -0.000 0.000 0.233 33 R C 2.646 178.958 176.300 0.019 0.000 1.137 33 R CA 1.726 57.833 56.100 0.012 0.000 0.945 33 R CB -0.074 30.229 30.300 0.005 0.000 0.845 33 R HN 0.260 nan 8.270 nan 0.000 0.430 34 R N -0.127 120.388 120.500 0.025 0.000 2.070 34 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 34 R C 2.396 178.727 176.300 0.051 0.000 1.138 34 R CA 1.195 57.316 56.100 0.035 0.000 0.936 34 R CB -0.485 29.841 30.300 0.043 0.000 0.839 34 R HN 0.211 nan 8.270 nan 0.000 0.429 35 R N 0.905 121.440 120.500 0.059 0.000 2.113 35 R HA -0.211 4.129 4.340 -0.000 0.000 0.244 35 R C 2.391 178.724 176.300 0.055 0.000 1.142 35 R CA 1.643 57.783 56.100 0.067 0.000 0.953 35 R CB -0.304 30.036 30.300 0.066 0.000 0.860 35 R HN 0.361 nan 8.270 nan 0.000 0.438 36 Q N 0.541 120.366 119.800 0.041 0.000 2.364 36 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 36 Q C 1.725 177.744 176.000 0.032 0.000 0.970 36 Q CA 1.155 56.978 55.803 0.033 0.000 0.888 36 Q CB 0.155 28.907 28.738 0.024 0.000 0.951 36 Q HN 0.216 nan 8.270 nan 0.000 0.469 37 K N -1.495 118.926 120.400 0.034 0.000 2.352 37 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 37 K C 0.819 177.445 176.600 0.044 0.000 1.038 37 K CA 0.956 57.259 56.287 0.027 0.000 1.023 37 K CB 0.404 32.912 32.500 0.013 0.000 0.840 37 K HN 0.265 nan 8.250 nan 0.000 0.519 38 G N 1.913 110.756 108.800 0.071 0.000 2.159 38 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 38 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 38 G C -0.285 174.724 174.900 0.182 0.000 0.986 38 G CA -0.235 44.938 45.100 0.123 0.000 0.651 38 G HN 0.167 nan 8.290 nan 0.000 0.523 39 R N -0.866 119.702 120.500 0.113 0.000 2.644 39 R HA 0.009 4.349 4.340 -0.000 0.000 0.265 39 R C 1.054 177.532 176.300 0.296 0.000 0.985 39 R CA 0.377 56.541 56.100 0.106 0.000 1.097 39 R CB 0.095 30.432 30.300 0.063 0.000 0.931 39 R HN 0.354 nan 8.270 nan 0.000 0.419 40 W N 1.506 122.809 121.300 0.005 0.000 2.658 40 W HA 0.080 4.740 4.660 -0.000 0.000 0.263 40 W C 0.465 176.989 176.519 0.010 0.000 1.274 40 W CA 0.164 57.512 57.345 0.006 0.000 1.343 40 W CB -0.052 29.409 29.460 0.001 0.000 1.106 40 W HN 0.310 nan 8.180 nan 0.000 0.615 41 R N -0.383 120.256 120.500 0.231 0.000 2.807 41 R HA 0.432 4.771 4.340 -0.000 0.000 0.276 41 R C 0.771 177.143 176.300 0.120 0.000 0.979 41 R CA -0.476 55.713 56.100 0.147 0.000 0.928 41 R CB 1.868 32.237 30.300 0.115 0.000 1.191 41 R HN -0.192 nan 8.270 nan 0.000 0.471 42 L N -0.849 120.447 121.223 0.122 0.000 2.600 42 L HA 0.287 4.627 4.340 -0.000 0.000 0.213 42 L C 0.662 177.601 176.870 0.114 0.000 1.045 42 L CA 0.256 55.168 54.840 0.120 0.000 0.863 42 L CB 0.469 42.626 42.059 0.163 0.000 1.189 42 L HN 0.532 nan 8.230 nan 0.000 0.484 43 T N 1.894 116.538 114.554 0.151 0.000 2.767 43 T HA 0.367 4.717 4.350 -0.000 0.000 0.284 43 T C -2.476 172.294 174.700 0.116 0.000 0.973 43 T CA -1.675 60.517 62.100 0.154 0.000 0.996 43 T CB 1.180 70.191 68.868 0.238 0.000 0.927 43 T HN -0.194 nan 8.240 nan 0.000 0.456 44 P HA 0.099 nan 4.420 nan 0.000 0.242 44 P C -0.539 176.820 177.300 0.097 0.000 1.116 44 P CA 0.066 63.209 63.100 0.071 0.000 0.954 44 P CB -0.301 31.438 31.700 0.065 0.000 0.908 45 A N 3.786 126.655 122.820 0.082 0.000 2.566 45 A HA 0.246 4.566 4.320 -0.000 0.000 0.245 45 A C 0.611 178.245 177.584 0.083 0.000 1.056 45 A CA 0.370 52.455 52.037 0.080 0.000 0.757 45 A CB -0.162 18.880 19.000 0.069 0.000 0.979 45 A HN 0.360 nan 8.150 nan 0.000 0.508 46 V N 2.657 122.621 119.914 0.083 0.000 3.528 46 V HA 0.929 5.049 4.120 -0.000 0.000 0.301 46 V C -0.216 175.915 176.094 0.062 0.000 1.332 46 V CA -0.410 61.940 62.300 0.083 0.000 1.004 46 V CB 1.892 33.771 31.823 0.094 0.000 1.222 46 V HN 1.369 nan 8.190 nan 0.000 0.478 47 R N 0.183 120.716 120.500 0.055 0.000 3.197 47 R HA 0.447 4.787 4.340 -0.000 0.000 0.261 47 R C -0.843 175.478 176.300 0.035 0.000 1.015 47 R CA -0.686 55.438 56.100 0.040 0.000 0.949 47 R CB 0.698 31.019 30.300 0.035 0.000 1.256 47 R HN 0.470 nan 8.270 nan 0.000 0.514 48 K N -0.345 120.071 120.400 0.026 0.000 2.678 48 K HA 0.718 5.038 4.320 -0.000 0.000 0.240 48 K C 0.227 176.836 176.600 0.015 0.000 1.508 48 K CA 0.563 56.862 56.287 0.020 0.000 0.824 48 K CB -0.339 32.172 32.500 0.019 0.000 1.893 48 K HN 0.962 nan 8.250 nan 0.000 0.366 49 R N 0.000 120.507 120.500 0.012 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535