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 2cpg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQ 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 2.296 122.697 120.400 0.001 0.000 2.205 2 K HA 0.571 4.891 4.320 0.000 0.000 0.279 2 K C -0.667 175.934 176.600 0.001 0.000 1.027 2 K CA -0.120 56.168 56.287 0.001 0.000 0.932 2 K CB 1.102 33.603 32.500 0.001 0.000 1.032 2 K HN 0.076 nan 8.250 nan 0.000 0.466 3 K N 2.547 122.947 120.400 0.000 0.000 2.469 3 K HA 0.422 4.742 4.320 0.000 0.000 0.254 3 K C -0.057 176.542 176.600 -0.001 0.000 0.939 3 K CA -0.747 55.540 56.287 -0.000 0.000 0.812 3 K CB 2.422 34.922 32.500 0.000 0.000 1.301 3 K HN 0.441 nan 8.250 nan 0.000 0.433 4 R N 1.004 121.503 120.500 -0.001 0.000 2.536 4 R HA 0.592 4.932 4.340 0.000 0.000 0.279 4 R C -0.553 175.746 176.300 -0.003 0.000 1.001 4 R CA -1.095 55.004 56.100 -0.002 0.000 1.027 4 R CB 0.923 31.222 30.300 -0.002 0.000 1.096 4 R HN 0.359 nan 8.270 nan 0.000 0.502 5 L N 0.251 121.471 121.223 -0.004 0.000 2.464 5 L HA 0.357 4.697 4.340 0.000 0.000 0.266 5 L C -1.065 175.801 176.870 -0.006 0.000 0.965 5 L CA -0.071 54.766 54.840 -0.005 0.000 0.833 5 L CB 2.577 44.632 42.059 -0.006 0.000 1.296 5 L HN 0.529 nan 8.230 nan 0.000 0.405 6 T N 6.178 120.728 114.554 -0.006 0.000 2.799 6 T HA 0.704 5.054 4.350 0.000 0.000 0.286 6 T C -0.059 174.636 174.700 -0.009 0.000 0.973 6 T CA -0.134 61.962 62.100 -0.007 0.000 1.035 6 T CB 0.613 69.478 68.868 -0.006 0.000 0.932 6 T HN 0.633 nan 8.240 nan 0.000 0.469 7 I N -0.793 119.771 120.570 -0.010 0.000 3.042 7 I HA 0.774 4.944 4.170 0.000 0.000 0.310 7 I C -0.808 175.302 176.117 -0.012 0.000 1.117 7 I CA -0.940 60.352 61.300 -0.012 0.000 1.003 7 I CB 2.615 40.606 38.000 -0.015 0.000 1.228 7 I HN 0.329 nan 8.210 nan 0.000 0.443 8 T N 5.106 119.652 114.554 -0.013 0.000 2.809 8 T HA 0.641 4.992 4.350 0.000 0.000 0.284 8 T C -0.401 174.290 174.700 -0.015 0.000 0.992 8 T CA -0.417 61.676 62.100 -0.012 0.000 0.957 8 T CB 1.158 70.020 68.868 -0.011 0.000 0.942 8 T HN 0.374 nan 8.240 nan 0.000 0.439 9 L N 2.415 123.630 121.223 -0.013 0.000 2.342 9 L HA 0.597 4.937 4.340 0.000 0.000 0.271 9 L C 0.906 177.769 176.870 -0.012 0.000 1.008 9 L CA -1.171 53.661 54.840 -0.015 0.000 0.818 9 L CB 1.969 44.019 42.059 -0.015 0.000 1.296 9 L HN 0.696 nan 8.230 nan 0.000 0.427 10 S N -0.422 115.271 115.700 -0.012 0.000 2.576 10 S HA -0.009 4.461 4.470 0.000 0.000 0.272 10 S C 0.848 175.443 174.600 -0.009 0.000 1.352 10 S CA -0.267 57.927 58.200 -0.010 0.000 1.021 10 S CB 1.308 64.502 63.200 -0.010 0.000 0.887 10 S HN 0.733 nan 8.310 nan 0.000 0.542 11 E N 1.603 121.799 120.200 -0.007 0.000 2.118 11 E HA -0.168 4.182 4.350 0.000 0.000 0.195 11 E C 2.120 178.717 176.600 -0.006 0.000 0.992 11 E CA 2.019 58.415 56.400 -0.006 0.000 0.804 11 E CB -0.695 29.003 29.700 -0.005 0.000 0.741 11 E HN 0.817 nan 8.360 nan 0.000 0.458 12 S N -0.856 114.841 115.700 -0.006 0.000 2.356 12 S HA -0.136 4.334 4.470 0.000 0.000 0.223 12 S C 2.173 176.769 174.600 -0.006 0.000 1.032 12 S CA 1.297 59.493 58.200 -0.005 0.000 1.005 12 S CB -0.763 62.434 63.200 -0.005 0.000 0.867 12 S HN 0.130 nan 8.310 nan 0.000 0.449 13 V N 1.956 121.864 119.914 -0.009 0.000 2.407 13 V HA -0.081 4.039 4.120 0.000 0.000 0.248 13 V C 2.511 178.599 176.094 -0.010 0.000 1.055 13 V CA 1.713 64.006 62.300 -0.011 0.000 1.049 13 V CB -0.894 30.920 31.823 -0.016 0.000 0.662 13 V HN 0.520 nan 8.190 nan 0.000 0.455 14 L N 0.333 121.550 121.223 -0.009 0.000 2.083 14 L HA -0.159 4.181 4.340 0.000 0.000 0.209 14 L C 2.321 179.187 176.870 -0.006 0.000 1.083 14 L CA 1.933 56.768 54.840 -0.008 0.000 0.752 14 L CB -0.622 41.433 42.059 -0.008 0.000 0.899 14 L HN 0.378 nan 8.230 nan 0.000 0.433 15 E N -0.532 119.665 120.200 -0.005 0.000 2.106 15 E HA -0.186 4.164 4.350 0.000 0.000 0.192 15 E C 1.838 178.436 176.600 -0.003 0.000 0.984 15 E CA 1.135 57.533 56.400 -0.004 0.000 0.806 15 E CB -0.198 29.501 29.700 -0.003 0.000 0.750 15 E HN 0.538 nan 8.360 nan 0.000 0.458 16 N N 0.983 119.681 118.700 -0.004 0.000 2.120 16 N HA -0.143 4.597 4.740 0.000 0.000 0.188 16 N C 1.882 177.390 175.510 -0.003 0.000 1.024 16 N CA 0.633 53.681 53.050 -0.003 0.000 0.852 16 N CB -0.316 38.169 38.487 -0.003 0.000 1.003 16 N HN 0.114 nan 8.380 nan 0.000 0.424 17 L N 1.766 122.986 121.223 -0.005 0.000 1.989 17 L HA -0.136 4.204 4.340 0.000 0.000 0.211 17 L C 1.817 178.685 176.870 -0.003 0.000 1.071 17 L CA 1.813 56.650 54.840 -0.005 0.000 0.749 17 L CB -0.776 41.279 42.059 -0.008 0.000 0.890 17 L HN 0.122 nan 8.230 nan 0.000 0.431 18 E N -0.427 119.771 120.200 -0.003 0.000 2.077 18 E HA -0.276 4.074 4.350 0.000 0.000 0.193 18 E C 2.188 178.788 176.600 -0.001 0.000 0.989 18 E CA 1.443 57.842 56.400 -0.002 0.000 0.800 18 E CB -0.191 29.507 29.700 -0.002 0.000 0.746 18 E HN 0.498 nan 8.360 nan 0.000 0.452 19 K N 0.608 121.008 120.400 -0.001 0.000 2.032 19 K HA -0.174 4.146 4.320 0.000 0.000 0.209 19 K C 2.151 178.752 176.600 0.001 0.000 1.048 19 K CA 1.424 57.711 56.287 0.000 0.000 0.927 19 K CB -0.017 32.483 32.500 0.000 0.000 0.712 19 K HN 0.088 nan 8.250 nan 0.000 0.441 20 M N 0.034 119.635 119.600 0.001 0.000 2.117 20 M HA -0.147 4.333 4.480 0.000 0.000 0.262 20 M C 2.362 178.664 176.300 0.002 0.000 1.065 20 M CA 1.616 56.917 55.300 0.002 0.000 1.114 20 M CB -0.268 32.334 32.600 0.003 0.000 1.361 20 M HN 0.306 nan 8.290 nan 0.000 0.408 21 A N 0.152 122.973 122.820 0.001 0.000 1.902 21 A HA -0.191 4.129 4.320 0.000 0.000 0.217 21 A C 2.204 179.788 177.584 0.001 0.000 1.181 21 A CA 1.665 53.703 52.037 0.001 0.000 0.623 21 A CB -0.762 18.238 19.000 0.000 0.000 0.818 21 A HN 0.438 nan 8.150 nan 0.000 0.443 22 R N -0.496 120.004 120.500 0.001 0.000 2.096 22 R HA -0.143 4.198 4.340 0.000 0.000 0.235 22 R C 2.095 178.395 176.300 0.001 0.000 1.127 22 R CA 1.508 57.608 56.100 0.001 0.000 0.968 22 R CB -0.276 30.024 30.300 0.001 0.000 0.861 22 R HN 0.604 nan 8.270 nan 0.000 0.440 23 E N 0.404 120.605 120.200 0.002 0.000 2.085 23 E HA -0.185 4.165 4.350 0.000 0.000 0.194 23 E C 1.647 178.249 176.600 0.003 0.000 0.994 23 E CA 1.424 57.825 56.400 0.002 0.000 0.801 23 E CB 0.006 29.708 29.700 0.003 0.000 0.743 23 E HN 0.412 nan 8.360 nan 0.000 0.453 24 M N -1.136 118.466 119.600 0.003 0.000 2.495 24 M HA 0.136 4.616 4.480 0.000 0.000 0.237 24 M C 1.005 177.306 176.300 0.003 0.000 1.131 24 M CA 0.592 55.894 55.300 0.003 0.000 1.032 24 M CB 0.776 33.379 32.600 0.004 0.000 1.513 24 M HN 0.147 nan 8.290 nan 0.000 0.488 25 G N 2.356 111.157 108.800 0.002 0.000 2.221 25 G HA2 -0.234 3.726 3.960 0.000 0.000 0.265 25 G HA3 -0.234 3.726 3.960 0.000 0.000 0.265 25 G C -0.275 174.626 174.900 0.002 0.000 1.041 25 G CA 0.040 45.141 45.100 0.002 0.000 0.807 25 G HN 0.434 nan 8.290 nan 0.000 0.502 26 L N 0.481 121.706 121.223 0.002 0.000 2.330 26 L HA 0.669 5.010 4.340 0.000 0.000 0.271 26 L C 1.257 178.128 176.870 0.001 0.000 1.013 26 L CA -0.618 54.223 54.840 0.002 0.000 0.816 26 L CB 1.867 43.928 42.059 0.003 0.000 1.287 26 L HN 0.375 nan 8.230 nan 0.000 0.435 27 S N 0.601 116.302 115.700 0.001 0.000 2.589 27 S HA 0.117 4.588 4.470 0.000 0.000 0.265 27 S C 0.849 175.449 174.600 -0.000 0.000 1.342 27 S CA -0.445 57.755 58.200 -0.000 0.000 1.005 27 S CB 0.869 64.069 63.200 -0.000 0.000 0.909 27 S HN 0.653 nan 8.310 nan 0.000 0.555 28 K N 1.015 121.414 120.400 -0.002 0.000 2.074 28 K HA -0.111 4.209 4.320 0.000 0.000 0.209 28 K C 2.499 179.097 176.600 -0.003 0.000 1.048 28 K CA 1.707 57.993 56.287 -0.003 0.000 0.926 28 K CB -0.553 31.944 32.500 -0.004 0.000 0.713 28 K HN 0.594 nan 8.250 nan 0.000 0.444 29 S N 0.765 116.464 115.700 -0.002 0.000 2.370 29 S HA -0.167 4.303 4.470 0.000 0.000 0.226 29 S C 2.107 176.707 174.600 -0.000 0.000 1.033 29 S CA 1.377 59.576 58.200 -0.002 0.000 1.011 29 S CB -0.193 63.006 63.200 -0.002 0.000 0.852 29 S HN 0.465 nan 8.310 nan 0.000 0.457 30 A N 0.777 123.597 122.820 0.001 0.000 1.929 30 A HA 0.016 4.336 4.320 0.000 0.000 0.216 30 A C 2.075 179.661 177.584 0.004 0.000 1.176 30 A CA 1.533 53.571 52.037 0.003 0.000 0.628 30 A CB -0.517 18.484 19.000 0.003 0.000 0.816 30 A HN 0.456 nan 8.150 nan 0.000 0.444 31 M N 0.037 119.638 119.600 0.002 0.000 2.132 31 M HA -0.010 4.470 4.480 0.000 0.000 0.263 31 M C 1.780 178.081 176.300 0.003 0.000 1.065 31 M CA 1.580 56.882 55.300 0.003 0.000 1.122 31 M CB -0.551 32.050 32.600 0.001 0.000 1.365 31 M HN 0.371 nan 8.290 nan 0.000 0.411 32 I N -0.746 119.823 120.570 -0.001 0.000 2.208 32 I HA -0.331 3.839 4.170 0.000 0.000 0.245 32 I C 2.180 178.298 176.117 0.001 0.000 1.097 32 I CA 1.370 62.668 61.300 -0.004 0.000 1.363 32 I CB -0.540 37.454 38.000 -0.009 0.000 1.051 32 I HN 0.281 nan 8.210 nan 0.000 0.413 33 S N 0.193 115.896 115.700 0.004 0.000 2.370 33 S HA -0.160 4.311 4.470 0.000 0.000 0.226 33 S C 2.111 176.721 174.600 0.016 0.000 1.033 33 S CA 1.334 59.540 58.200 0.009 0.000 1.011 33 S CB -0.327 62.877 63.200 0.008 0.000 0.852 33 S HN 0.232 nan 8.310 nan 0.000 0.457 34 V N 1.884 121.807 119.914 0.015 0.000 2.287 34 V HA -0.236 3.884 4.120 0.000 0.000 0.248 34 V C 2.616 178.728 176.094 0.029 0.000 1.053 34 V CA 1.847 64.159 62.300 0.019 0.000 1.027 34 V CB -1.144 30.689 31.823 0.015 0.000 0.646 34 V HN 0.560 nan 8.190 nan 0.000 0.447 35 A N -0.665 122.171 122.820 0.027 0.000 1.930 35 A HA -0.089 4.231 4.320 0.000 0.000 0.217 35 A C 2.183 179.805 177.584 0.063 0.000 1.175 35 A CA 1.488 53.549 52.037 0.039 0.000 0.627 35 A CB -0.444 18.567 19.000 0.018 0.000 0.815 35 A HN 0.512 nan 8.150 nan 0.000 0.443 36 L N -1.050 120.200 121.223 0.044 0.000 2.093 36 L HA -0.145 4.195 4.340 0.000 0.000 0.208 36 L C 2.571 179.501 176.870 0.099 0.000 1.085 36 L CA 1.622 56.500 54.840 0.064 0.000 0.755 36 L CB -0.338 41.740 42.059 0.030 0.000 0.904 36 L HN 0.464 nan 8.230 nan 0.000 0.435 37 E N 0.460 120.699 120.200 0.065 0.000 2.150 37 E HA -0.226 4.124 4.350 0.000 0.000 0.193 37 E C 1.965 178.600 176.600 0.059 0.000 0.985 37 E CA 1.050 57.483 56.400 0.055 0.000 0.814 37 E CB -0.117 29.603 29.700 0.033 0.000 0.752 37 E HN 0.322 nan 8.360 nan 0.000 0.466 38 N N -0.726 118.015 118.700 0.068 0.000 2.120 38 N HA -0.221 4.519 4.740 0.000 0.000 0.188 38 N C 1.801 177.356 175.510 0.075 0.000 1.024 38 N CA 1.224 54.310 53.050 0.060 0.000 0.852 38 N CB -0.238 38.286 38.487 0.062 0.000 1.003 38 N HN 0.286 nan 8.380 nan 0.000 0.424 39 Y N 1.828 122.128 120.300 -0.000 0.000 2.200 39 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 39 Y C 2.661 178.561 175.900 -0.000 0.000 1.137 39 Y CA 1.661 59.761 58.100 -0.000 0.000 1.163 39 Y CB -0.248 38.212 38.460 -0.000 0.000 0.988 39 Y HN -0.023 nan 8.280 nan 0.000 0.518 40 K N 0.119 120.593 120.400 0.124 0.000 2.063 40 K HA -0.248 4.072 4.320 0.000 0.000 0.208 40 K C 2.045 178.619 176.600 -0.043 0.000 1.048 40 K CA 1.700 58.013 56.287 0.043 0.000 0.928 40 K CB -0.081 32.459 32.500 0.067 0.000 0.713 40 K HN 0.037 nan 8.250 nan 0.000 0.442 41 K N 0.318 120.698 120.400 -0.032 0.000 2.063 41 K HA -0.065 4.255 4.320 0.000 0.000 0.208 41 K C 1.337 177.886 176.600 -0.085 0.000 1.048 41 K CA 1.394 57.654 56.287 -0.044 0.000 0.928 41 K CB -0.735 31.752 32.500 -0.022 0.000 0.713 41 K HN 0.332 nan 8.250 nan 0.000 0.442 42 G N 1.358 110.072 108.800 -0.143 0.000 3.266 42 G HA2 0.041 4.001 3.960 0.000 0.000 0.238 42 G HA3 0.041 4.001 3.960 0.000 0.000 0.238 42 G C -0.451 174.332 174.900 -0.194 0.000 1.076 42 G CA -0.042 44.953 45.100 -0.175 0.000 1.804 42 G HN 0.303 nan 8.290 nan 0.000 0.600 43 Q N 0.000 119.721 119.800 -0.132 0.000 2.315 43 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 43 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 43 Q CB 0.000 28.677 28.738 -0.101 0.000 1.108 43 Q HN 0.000 nan 8.270 nan 0.000 0.481