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 3cme_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 0.992 121.389 120.400 -0.004 0.000 2.413 2 K HA 0.356 4.676 4.320 0.000 0.000 0.257 2 K C -0.208 176.390 176.600 -0.004 0.000 0.946 2 K CA -0.705 55.579 56.287 -0.005 0.000 0.823 2 K CB 2.353 34.851 32.500 -0.004 0.000 1.109 2 K HN 0.819 nan 8.250 nan 0.000 0.427 3 K N -0.013 120.384 120.400 -0.005 0.000 2.118 3 K HA 0.390 4.710 4.320 0.000 0.000 0.267 3 K C 0.337 176.935 176.600 -0.003 0.000 0.991 3 K CA -0.591 55.694 56.287 -0.004 0.000 0.916 3 K CB 1.191 33.688 32.500 -0.005 0.000 1.041 3 K HN 0.529 nan 8.250 nan 0.000 0.455 4 S N 1.148 116.847 115.700 -0.002 0.000 2.671 4 S HA 0.110 4.580 4.470 0.000 0.000 0.272 4 S C 1.019 175.618 174.600 -0.001 0.000 1.174 4 S CA -0.595 57.604 58.200 -0.001 0.000 1.004 4 S CB 1.283 64.483 63.200 -0.000 0.000 1.077 4 S HN 0.858 nan 8.310 nan 0.000 0.553 5 K N 0.000 120.400 120.400 -0.001 0.000 2.025 5 K HA -0.019 4.301 4.320 0.000 0.000 0.207 5 K C 2.281 178.881 176.600 0.000 0.000 1.049 5 K CA 1.120 57.406 56.287 -0.001 0.000 0.933 5 K CB -0.896 31.604 32.500 -0.000 0.000 0.714 5 K HN 0.713 nan 8.250 nan 0.000 0.438 6 A N 0.515 123.335 122.820 0.001 0.000 1.902 6 A HA -0.141 4.179 4.320 0.000 0.000 0.217 6 A C 2.165 179.751 177.584 0.002 0.000 1.181 6 A CA 2.189 54.227 52.037 0.002 0.000 0.623 6 A CB -1.067 17.934 19.000 0.003 0.000 0.818 6 A HN 0.410 nan 8.150 nan 0.000 0.443 7 T N -0.651 113.904 114.554 0.002 0.000 2.803 7 T HA -0.135 4.215 4.350 0.000 0.000 0.269 7 T C 1.951 176.652 174.700 0.002 0.000 1.052 7 T CA 1.763 63.864 62.100 0.002 0.000 1.136 7 T CB -0.128 68.741 68.868 0.002 0.000 0.864 7 T HN 0.581 nan 8.240 nan 0.000 0.467 8 K N 0.814 121.214 120.400 -0.000 0.000 2.062 8 K HA -0.005 4.315 4.320 0.000 0.000 0.205 8 K C 2.217 178.817 176.600 0.000 0.000 1.051 8 K CA 0.963 57.249 56.287 -0.002 0.000 0.941 8 K CB 0.062 32.560 32.500 -0.003 0.000 0.719 8 K HN 0.212 nan 8.250 nan 0.000 0.440 9 K N 0.164 120.565 120.400 0.001 0.000 2.097 9 K HA -0.132 4.188 4.320 0.000 0.000 0.206 9 K C 2.185 178.788 176.600 0.005 0.000 1.049 9 K CA 1.268 57.557 56.287 0.003 0.000 0.933 9 K CB -0.045 32.458 32.500 0.003 0.000 0.717 9 K HN 0.127 nan 8.250 nan 0.000 0.442 10 R N 0.768 121.271 120.500 0.005 0.000 2.062 10 R HA 0.001 4.341 4.340 0.000 0.000 0.229 10 R C 2.428 178.733 176.300 0.008 0.000 1.128 10 R CA 0.895 57.000 56.100 0.007 0.000 0.960 10 R CB -0.445 29.860 30.300 0.007 0.000 0.855 10 R HN 0.134 nan 8.270 nan 0.000 0.432 11 L N 0.578 121.805 121.223 0.006 0.000 2.042 11 L HA -0.206 4.134 4.340 0.000 0.000 0.210 11 L C 2.710 179.583 176.870 0.005 0.000 1.076 11 L CA 1.327 56.170 54.840 0.006 0.000 0.749 11 L CB -0.600 41.459 42.059 0.001 0.000 0.893 11 L HN 0.273 nan 8.230 nan 0.000 0.432 12 A N 0.031 122.852 122.820 0.003 0.000 1.883 12 A HA -0.288 4.032 4.320 0.000 0.000 0.217 12 A C 2.377 179.965 177.584 0.007 0.000 1.186 12 A CA 2.176 54.214 52.037 0.003 0.000 0.624 12 A CB -0.500 18.501 19.000 0.002 0.000 0.822 12 A HN 0.370 nan 8.150 nan 0.000 0.444 13 K N -0.355 120.050 120.400 0.008 0.000 1.985 13 K HA -0.102 4.218 4.320 0.000 0.000 0.210 13 K C 1.983 178.591 176.600 0.013 0.000 1.047 13 K CA 1.561 57.854 56.287 0.011 0.000 0.932 13 K CB -0.396 32.110 32.500 0.011 0.000 0.716 13 K HN 0.432 nan 8.250 nan 0.000 0.439 14 L N 1.130 122.361 121.223 0.014 0.000 2.043 14 L HA -0.267 4.073 4.340 0.000 0.000 0.212 14 L C 2.369 179.252 176.870 0.021 0.000 1.075 14 L CA 1.918 56.769 54.840 0.019 0.000 0.752 14 L CB -0.572 41.500 42.059 0.021 0.000 0.891 14 L HN 0.453 nan 8.230 nan 0.000 0.432 15 D N -0.285 120.125 120.400 0.018 0.000 2.144 15 D HA -0.247 4.393 4.640 0.000 0.000 0.199 15 D C 1.895 178.206 176.300 0.019 0.000 0.984 15 D CA 1.624 55.635 54.000 0.019 0.000 0.834 15 D CB -0.093 40.713 40.800 0.010 0.000 0.955 15 D HN 0.265 nan 8.370 nan 0.000 0.465 16 N N -0.962 117.747 118.700 0.015 0.000 2.188 16 N HA -0.147 4.593 4.740 0.000 0.000 0.184 16 N C 1.714 177.232 175.510 0.013 0.000 1.018 16 N CA 0.523 53.582 53.050 0.014 0.000 0.858 16 N CB 0.045 38.540 38.487 0.013 0.000 0.989 16 N HN 0.270 nan 8.380 nan 0.000 0.426 17 Q N 0.160 119.969 119.800 0.014 0.000 2.291 17 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 17 Q C 0.675 176.682 176.000 0.010 0.000 0.970 17 Q CA 0.583 56.393 55.803 0.011 0.000 0.876 17 Q CB -0.156 28.590 28.738 0.014 0.000 0.935 17 Q HN 0.381 nan 8.270 nan 0.000 0.455 18 N N 1.235 119.946 118.700 0.018 0.000 2.509 18 N HA -0.006 4.734 4.740 0.000 0.000 0.239 18 N C -0.821 174.700 175.510 0.018 0.000 1.215 18 N CA -0.403 52.662 53.050 0.024 0.000 0.882 18 N CB 0.329 38.842 38.487 0.043 0.000 1.189 18 N HN 0.110 nan 8.380 nan 0.000 0.490 19 S N -0.446 115.256 115.700 0.002 0.000 2.681 19 S HA 0.437 4.907 4.470 0.000 0.000 0.299 19 S C 0.011 174.594 174.600 -0.029 0.000 1.113 19 S CA -1.008 57.189 58.200 -0.006 0.000 1.013 19 S CB 2.117 65.314 63.200 -0.005 0.000 1.076 19 S HN 0.259 nan 8.310 nan 0.000 0.534 20 R N 0.241 120.721 120.500 -0.034 0.000 2.734 20 R HA 0.317 4.657 4.340 0.000 0.000 0.266 20 R C -0.874 175.369 176.300 -0.096 0.000 1.044 20 R CA -0.124 55.940 56.100 -0.060 0.000 1.128 20 R CB 0.015 30.285 30.300 -0.050 0.000 1.010 20 R HN 0.579 nan 8.270 nan 0.000 0.461 21 V N 7.117 126.954 119.914 -0.128 0.000 2.439 21 V HA 0.178 4.298 4.120 0.000 0.000 0.271 21 V C -1.687 174.266 176.094 -0.235 0.000 1.040 21 V CA -1.347 60.844 62.300 -0.183 0.000 1.002 21 V CB 0.454 32.164 31.823 -0.188 0.000 1.000 21 V HN 0.903 nan 8.190 nan 0.000 0.477 22 P HA -0.130 nan 4.420 nan 0.000 0.260 22 P C 0.793 177.821 177.300 -0.452 0.000 1.147 22 P CA 0.604 63.435 63.100 -0.448 0.000 0.758 22 P CB 0.655 31.855 31.700 -0.833 0.000 0.744 23 A N 5.648 128.334 122.820 -0.222 0.000 1.978 23 A HA -0.163 4.157 4.320 0.000 0.000 0.220 23 A C 1.980 179.534 177.584 -0.051 0.000 1.170 23 A CA 1.401 53.377 52.037 -0.102 0.000 0.636 23 A CB -1.359 17.641 19.000 -0.000 0.000 0.810 23 A HN 0.836 nan 8.150 nan 0.000 0.448 24 W N -0.536 120.762 121.300 -0.003 0.000 2.465 24 W HA 0.005 4.665 4.660 -0.000 0.000 0.268 24 W C 1.115 177.633 176.519 -0.002 0.000 1.242 24 W CA 1.081 58.425 57.345 -0.002 0.000 1.248 24 W CB -0.981 28.479 29.460 -0.001 0.000 1.118 24 W HN 0.103 nan 8.180 nan 0.000 0.587 25 V N 2.416 122.064 119.914 -0.443 0.000 2.548 25 V HA -0.302 3.818 4.120 0.000 0.000 0.249 25 V C 2.753 178.781 176.094 -0.111 0.000 1.055 25 V CA 1.728 63.824 62.300 -0.340 0.000 1.065 25 V CB -0.640 30.814 31.823 -0.615 0.000 0.681 25 V HN 0.061 nan 8.190 nan 0.000 0.462 26 M N -0.639 118.894 119.600 -0.112 0.000 2.149 26 M HA -0.156 4.324 4.480 0.000 0.000 0.261 26 M C 2.167 178.471 176.300 0.005 0.000 1.064 26 M CA 1.954 57.222 55.300 -0.053 0.000 1.102 26 M CB -0.981 31.590 32.600 -0.049 0.000 1.369 26 M HN 0.307 nan 8.290 nan 0.000 0.408 27 L N -0.189 121.064 121.223 0.050 0.000 1.993 27 L HA -0.184 4.156 4.340 0.000 0.000 0.206 27 L C 2.679 179.601 176.870 0.086 0.000 1.074 27 L CA 1.244 56.129 54.840 0.076 0.000 0.746 27 L CB -0.827 41.298 42.059 0.111 0.000 0.896 27 L HN 0.263 nan 8.230 nan 0.000 0.435 28 K N 0.044 120.528 120.400 0.141 0.000 2.059 28 K HA -0.260 4.060 4.320 0.000 0.000 0.212 28 K C 1.938 178.588 176.600 0.083 0.000 1.050 28 K CA 2.330 58.700 56.287 0.138 0.000 0.927 28 K CB -0.190 32.454 32.500 0.239 0.000 0.714 28 K HN 0.453 nan 8.250 nan 0.000 0.447 29 T N -1.432 113.157 114.554 0.059 0.000 3.148 29 T HA -0.026 4.324 4.350 0.000 0.000 0.253 29 T C -0.207 174.508 174.700 0.025 0.000 1.134 29 T CA 0.456 62.576 62.100 0.034 0.000 1.051 29 T CB -0.189 68.686 68.868 0.012 0.000 0.959 29 T HN 0.267 nan 8.240 nan 0.000 0.525 30 D N 2.484 122.901 120.400 0.029 0.000 2.927 30 D HA -0.152 4.488 4.640 0.000 0.000 0.236 30 D C 0.211 176.518 176.300 0.012 0.000 1.163 30 D CA 0.926 54.939 54.000 0.022 0.000 0.801 30 D CB -0.947 39.866 40.800 0.023 0.000 0.975 30 D HN 0.722 nan 8.370 nan 0.000 0.413 36 N N 2.343 120.868 118.700 -0.291 0.000 2.555 36 N HA 0.052 4.792 4.740 0.000 0.000 0.244 36 N C 0.425 175.822 175.510 -0.188 0.000 1.114 36 N CA 0.184 53.099 53.050 -0.224 0.000 0.963 36 N CB 0.349 38.767 38.487 -0.115 0.000 1.276 36 N HN 0.556 nan 8.380 nan 0.000 0.510 37 H N 1.500 120.557 119.070 -0.021 0.000 2.518 37 H HA -0.062 4.494 4.556 0.000 0.000 0.294 37 H C 0.640 175.962 175.328 -0.009 0.000 1.083 37 H CA 1.289 57.328 56.048 -0.015 0.000 1.264 37 H CB 0.503 30.256 29.762 -0.015 0.000 1.370 37 H HN 0.455 nan 8.280 nan 0.000 0.560 38 K N 0.827 121.273 120.400 0.077 0.000 2.437 38 K HA 0.127 4.447 4.320 0.000 0.000 0.205 38 K C 0.017 176.636 176.600 0.032 0.000 1.026 38 K CA -0.212 56.106 56.287 0.052 0.000 1.153 38 K CB 0.629 33.155 32.500 0.042 0.000 0.863 38 K HN 0.185 nan 8.250 nan 0.000 0.502 39 R N 1.955 122.467 120.500 0.020 0.000 2.522 39 R HA 0.067 4.407 4.340 0.000 0.000 0.284 39 R C 0.172 176.496 176.300 0.039 0.000 1.032 39 R CA 0.479 56.592 56.100 0.021 0.000 1.049 39 R CB 0.431 30.733 30.300 0.004 0.000 0.956 39 R HN 0.102 nan 8.270 nan 0.000 0.422 40 R N 1.562 122.097 120.500 0.057 0.000 2.803 40 R HA 0.261 4.601 4.340 0.000 0.000 0.276 40 R C -1.350 175.025 176.300 0.125 0.000 0.978 40 R CA -0.838 55.306 56.100 0.072 0.000 0.939 40 R CB 1.378 31.712 30.300 0.057 0.000 1.179 40 R HN 0.588 nan 8.270 nan 0.000 0.472 41 H N 2.905 121.966 119.070 -0.015 0.000 2.524 41 H HA 0.192 4.748 4.556 -0.000 0.000 0.353 41 H C 0.766 176.070 175.328 -0.039 0.000 1.136 41 H CA -0.768 55.247 56.048 -0.055 0.000 1.193 41 H CB 0.776 30.428 29.762 -0.183 0.000 1.558 41 H HN 0.698 nan 8.280 nan 0.000 0.515 42 W N 4.721 125.728 121.300 -0.487 0.000 2.335 42 W HA -0.166 4.494 4.660 0.000 0.000 0.311 42 W C 1.409 177.799 176.519 -0.216 0.000 1.213 42 W CA 1.336 58.497 57.345 -0.306 0.000 1.274 42 W CB -0.558 28.719 29.460 -0.304 0.000 1.148 42 W HN 0.599 nan 8.180 nan 0.000 0.498 43 R N 0.542 120.311 120.500 -1.219 0.000 2.055 43 R HA -0.051 4.289 4.340 0.000 0.000 0.226 43 R C 2.572 178.698 176.300 -0.290 0.000 1.135 43 R CA 0.880 56.466 56.100 -0.857 0.000 0.959 43 R CB -0.360 29.005 30.300 -1.559 0.000 0.854 43 R HN -0.205 nan 8.270 nan 0.000 0.431 44 R N 0.887 121.350 120.500 -0.061 0.000 2.120 44 R HA 0.048 4.388 4.340 0.000 0.000 0.234 44 R C 0.704 176.987 176.300 -0.028 0.000 1.123 44 R CA 0.894 56.973 56.100 -0.034 0.000 0.975 44 R CB -0.677 29.597 30.300 -0.044 0.000 0.866 44 R HN 0.380 nan 8.270 nan 0.000 0.446 45 N N -0.096 118.597 118.700 -0.012 0.000 2.909 45 N HA 0.100 4.840 4.740 0.000 0.000 0.326 45 N C -0.871 174.643 175.510 0.006 0.000 1.368 45 N CA -0.315 52.737 53.050 0.003 0.000 0.797 45 N CB 0.802 39.304 38.487 0.025 0.000 1.150 45 N HN -0.053 nan 8.380 nan 0.000 0.550 46 D N 0.303 120.714 120.400 0.019 0.000 2.414 46 D HA 0.046 4.686 4.640 0.000 0.000 0.187 46 D C -0.459 175.856 176.300 0.025 0.000 1.255 46 D CA -0.133 53.882 54.000 0.025 0.000 0.825 46 D CB 0.748 41.559 40.800 0.017 0.000 1.912 46 D HN 0.512 nan 8.370 nan 0.000 0.530 47 T N 1.276 115.848 114.554 0.030 0.000 3.225 47 T HA 0.455 4.805 4.350 0.000 0.000 0.347 47 T C 0.252 174.964 174.700 0.020 0.000 1.254 47 T CA -0.059 62.056 62.100 0.026 0.000 0.950 47 T CB 0.675 69.560 68.868 0.028 0.000 1.873 47 T HN 0.236 nan 8.240 nan 0.000 0.563 48 D N 0.025 120.436 120.400 0.018 0.000 2.384 48 D HA 0.662 5.302 4.640 0.000 0.000 0.250 48 D C -0.204 176.104 176.300 0.014 0.000 1.029 48 D CA -0.211 53.798 54.000 0.014 0.000 0.990 48 D CB 0.838 41.645 40.800 0.012 0.000 1.175 48 D HN 0.853 nan 8.370 nan 0.000 0.532 49 E N 0.000 120.207 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440