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 2o7h_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKNYHLE NRVARLEKLV GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.985 121.586 119.600 0.002 0.000 2.132 2 M HA 0.080 4.553 4.480 -0.011 0.000 0.263 2 M C 1.815 178.116 176.300 0.002 0.000 1.065 2 M CA 1.946 57.247 55.300 0.002 0.000 1.122 2 M CB -0.122 32.479 32.600 0.001 0.000 1.365 2 M HN 0.084 nan 8.290 nan 0.000 0.411 3 K N -0.185 120.217 120.400 0.002 0.000 2.057 3 K HA -0.183 4.130 4.320 -0.011 0.000 0.207 3 K C 2.150 178.752 176.600 0.003 0.000 1.049 3 K CA 1.838 58.127 56.287 0.002 0.000 0.931 3 K CB -0.398 32.103 32.500 0.002 0.000 0.714 3 K HN 0.599 nan 8.250 nan 0.000 0.440 4 Q N -0.054 119.748 119.800 0.003 0.000 2.096 4 Q HA -0.154 4.180 4.340 -0.011 0.000 0.204 4 Q C 2.018 178.020 176.000 0.005 0.000 0.982 4 Q CA 1.626 57.431 55.803 0.004 0.000 0.850 4 Q CB -0.076 28.664 28.738 0.003 0.000 0.901 4 Q HN 0.371 nan 8.270 nan 0.000 0.422 5 L N 0.250 121.475 121.223 0.004 0.000 2.017 5 L HA -0.209 4.125 4.340 -0.011 0.000 0.208 5 L C 2.256 179.129 176.870 0.005 0.000 1.073 5 L CA 1.459 56.302 54.840 0.005 0.000 0.745 5 L CB -0.362 41.700 42.059 0.004 0.000 0.894 5 L HN 0.333 nan 8.230 nan 0.000 0.432 6 E N -0.137 120.065 120.200 0.004 0.000 2.085 6 E HA -0.242 4.101 4.350 -0.011 0.000 0.194 6 E C 1.730 178.333 176.600 0.005 0.000 0.994 6 E CA 1.441 57.843 56.400 0.004 0.000 0.801 6 E CB -0.016 29.685 29.700 0.003 0.000 0.743 6 E HN 0.457 nan 8.360 nan 0.000 0.453 7 D N 0.505 120.908 120.400 0.006 0.000 2.117 7 D HA -0.112 4.521 4.640 -0.011 0.000 0.198 7 D C 1.710 178.016 176.300 0.010 0.000 0.982 7 D CA 1.071 55.076 54.000 0.007 0.000 0.828 7 D CB -0.054 40.750 40.800 0.006 0.000 0.967 7 D HN 0.065 nan 8.370 nan 0.000 0.464 8 K N 0.193 120.599 120.400 0.010 0.000 2.097 8 K HA -0.039 4.274 4.320 -0.011 0.000 0.205 8 K C 2.118 178.726 176.600 0.015 0.000 1.050 8 K CA 0.448 56.742 56.287 0.012 0.000 0.938 8 K CB 0.040 32.546 32.500 0.010 0.000 0.718 8 K HN -0.012 nan 8.250 nan 0.000 0.442 9 V N 1.719 121.641 119.914 0.012 0.000 2.358 9 V HA -0.196 3.917 4.120 -0.011 0.000 0.246 9 V C 2.158 178.262 176.094 0.016 0.000 1.047 9 V CA 1.619 63.927 62.300 0.013 0.000 1.035 9 V CB -0.327 31.501 31.823 0.009 0.000 0.658 9 V HN 0.263 nan 8.190 nan 0.000 0.452 10 E N 0.257 120.465 120.200 0.013 0.000 2.085 10 E HA -0.237 4.106 4.350 -0.011 0.000 0.194 10 E C 2.214 178.829 176.600 0.026 0.000 0.994 10 E CA 1.412 57.821 56.400 0.014 0.000 0.801 10 E CB -0.257 29.448 29.700 0.009 0.000 0.743 10 E HN 0.695 nan 8.360 nan 0.000 0.453 11 E N 0.388 120.604 120.200 0.027 0.000 2.085 11 E HA -0.153 4.190 4.350 -0.011 0.000 0.194 11 E C 2.331 178.960 176.600 0.048 0.000 0.994 11 E CA 0.801 57.223 56.400 0.037 0.000 0.801 11 E CB -0.146 29.571 29.700 0.028 0.000 0.743 11 E HN 0.172 nan 8.360 nan 0.000 0.453 12 L N 0.532 121.778 121.223 0.038 0.000 2.046 12 L HA -0.202 4.131 4.340 -0.011 0.000 0.208 12 L C 2.412 179.313 176.870 0.052 0.000 1.077 12 L CA 0.805 55.670 54.840 0.041 0.000 0.747 12 L CB -0.307 41.770 42.059 0.029 0.000 0.896 12 L HN 0.177 nan 8.230 nan 0.000 0.432 13 L N -1.138 120.111 121.223 0.044 0.000 2.042 13 L HA -0.248 4.085 4.340 -0.011 0.000 0.210 13 L C 2.844 179.759 176.870 0.076 0.000 1.076 13 L CA 1.509 56.377 54.840 0.046 0.000 0.749 13 L CB -0.574 41.497 42.059 0.020 0.000 0.893 13 L HN 0.262 nan 8.230 nan 0.000 0.432 14 S N -0.132 115.620 115.700 0.088 0.000 2.355 14 S HA -0.187 4.276 4.470 -0.011 0.000 0.222 14 S C 2.020 176.775 174.600 0.258 0.000 1.031 14 S CA 1.322 59.618 58.200 0.160 0.000 0.993 14 S CB -0.016 63.278 63.200 0.156 0.000 0.859 14 S HN 0.299 nan 8.310 nan 0.000 0.453 15 K N 0.856 121.364 120.400 0.179 0.000 2.063 15 K HA -0.118 4.195 4.320 -0.011 0.000 0.208 15 K C 2.154 178.834 176.600 0.132 0.000 1.048 15 K CA 1.658 58.041 56.287 0.160 0.000 0.928 15 K CB -0.333 32.222 32.500 0.092 0.000 0.713 15 K HN 0.471 nan 8.250 nan 0.000 0.442 16 N N 0.349 119.110 118.700 0.100 0.000 2.120 16 N HA -0.230 4.504 4.740 -0.011 0.000 0.188 16 N C 1.779 177.321 175.510 0.053 0.000 1.024 16 N CA 1.105 54.194 53.050 0.065 0.000 0.852 16 N CB -0.201 38.319 38.487 0.054 0.000 1.003 16 N HN 0.234 nan 8.380 nan 0.000 0.424 17 Y N 0.549 120.818 120.300 -0.052 0.000 2.097 17 Y HA -0.251 4.301 4.550 0.004 0.000 0.282 17 Y C 2.272 178.070 175.900 -0.169 0.000 1.152 17 Y CA 2.092 60.105 58.100 -0.144 0.000 1.136 17 Y CB -0.627 37.684 38.460 -0.249 0.000 0.975 17 Y HN 0.305 nan 8.280 nan 0.000 0.498 18 H N -0.813 118.252 119.070 -0.009 0.000 2.423 18 H HA -0.116 4.430 4.556 -0.015 0.000 0.297 18 H C 2.218 177.478 175.328 -0.113 0.000 1.075 18 H CA 1.552 57.545 56.048 -0.092 0.000 1.342 18 H CB -0.342 29.456 29.762 0.060 0.000 1.395 18 H HN 0.401 nan 8.280 nan 0.000 0.530 19 L N 1.404 122.651 121.223 0.040 0.000 2.093 19 L HA -0.107 4.226 4.340 -0.011 0.000 0.208 19 L C 2.496 179.334 176.870 -0.054 0.000 1.085 19 L CA 1.605 56.447 54.840 0.003 0.000 0.755 19 L CB -0.452 41.617 42.059 0.018 0.000 0.904 19 L HN 0.189 nan 8.230 nan 0.000 0.435 20 E N -0.795 119.343 120.200 -0.103 0.000 2.077 20 E HA -0.263 4.081 4.350 -0.011 0.000 0.193 20 E C 1.806 178.312 176.600 -0.156 0.000 0.989 20 E CA 1.371 57.697 56.400 -0.124 0.000 0.800 20 E CB -0.043 29.574 29.700 -0.139 0.000 0.746 20 E HN 0.519 nan 8.360 nan 0.000 0.452 21 N N 0.595 119.145 118.700 -0.249 0.000 2.149 21 N HA -0.152 4.581 4.740 -0.011 0.000 0.188 21 N C 1.752 177.204 175.510 -0.097 0.000 1.019 21 N CA 1.099 54.026 53.050 -0.205 0.000 0.857 21 N CB -0.249 38.076 38.487 -0.270 0.000 0.997 21 N HN 0.205 nan 8.380 nan 0.000 0.426 22 R N 0.040 120.500 120.500 -0.066 0.000 2.092 22 R HA 0.043 4.376 4.340 -0.011 0.000 0.231 22 R C 2.095 178.375 176.300 -0.033 0.000 1.119 22 R CA 0.592 56.672 56.100 -0.033 0.000 0.970 22 R CB -0.237 30.054 30.300 -0.016 0.000 0.864 22 R HN 0.022 nan 8.270 nan 0.000 0.440 23 V N 0.904 120.793 119.914 -0.041 0.000 2.358 23 V HA -0.226 3.887 4.120 -0.011 0.000 0.246 23 V C 2.384 178.457 176.094 -0.034 0.000 1.047 23 V CA 1.964 64.245 62.300 -0.033 0.000 1.035 23 V CB -0.624 31.179 31.823 -0.033 0.000 0.658 23 V HN 0.406 nan 8.190 nan 0.000 0.452 24 A N 0.073 122.864 122.820 -0.048 0.000 1.940 24 A HA -0.273 4.040 4.320 -0.011 0.000 0.219 24 A C 2.409 179.974 177.584 -0.031 0.000 1.176 24 A CA 2.121 54.133 52.037 -0.042 0.000 0.631 24 A CB -0.593 18.373 19.000 -0.057 0.000 0.814 24 A HN 0.508 nan 8.150 nan 0.000 0.446 25 R N -0.242 120.239 120.500 -0.031 0.000 2.073 25 R HA -0.103 4.230 4.340 -0.011 0.000 0.234 25 R C 2.001 178.292 176.300 -0.016 0.000 1.134 25 R CA 1.700 57.788 56.100 -0.021 0.000 0.952 25 R CB -0.468 29.821 30.300 -0.018 0.000 0.850 25 R HN 0.512 nan 8.270 nan 0.000 0.433 26 L N 0.706 121.920 121.223 -0.016 0.000 2.012 26 L HA -0.204 4.129 4.340 -0.011 0.000 0.210 26 L C 2.466 179.329 176.870 -0.012 0.000 1.073 26 L CA 1.848 56.680 54.840 -0.013 0.000 0.748 26 L CB -0.509 41.543 42.059 -0.012 0.000 0.891 26 L HN 0.325 nan 8.230 nan 0.000 0.431 27 E N -0.091 120.101 120.200 -0.014 0.000 2.085 27 E HA -0.284 4.060 4.350 -0.011 0.000 0.194 27 E C 2.177 178.770 176.600 -0.011 0.000 0.994 27 E CA 1.276 57.668 56.400 -0.013 0.000 0.801 27 E CB -0.090 29.601 29.700 -0.015 0.000 0.743 27 E HN 0.336 nan 8.360 nan 0.000 0.453 28 K N 1.005 121.398 120.400 -0.012 0.000 2.026 28 K HA -0.168 4.145 4.320 -0.011 0.000 0.208 28 K C 2.186 178.781 176.600 -0.007 0.000 1.048 28 K CA 1.042 57.323 56.287 -0.009 0.000 0.929 28 K CB -0.093 32.401 32.500 -0.010 0.000 0.713 28 K HN 0.081 nan 8.250 nan 0.000 0.439 29 L N 0.628 121.847 121.223 -0.007 0.000 1.994 29 L HA -0.197 4.136 4.340 -0.011 0.000 0.208 29 L C 2.449 179.315 176.870 -0.005 0.000 1.071 29 L CA 1.021 55.857 54.840 -0.006 0.000 0.745 29 L CB -0.407 41.649 42.059 -0.006 0.000 0.892 29 L HN 0.031 nan 8.230 nan 0.000 0.431 30 V N -0.013 119.897 119.914 -0.006 0.000 2.427 30 V HA -0.180 3.934 4.120 -0.011 0.000 0.248 30 V C 2.491 178.582 176.094 -0.005 0.000 1.051 30 V CA 1.887 64.184 62.300 -0.005 0.000 1.048 30 V CB -1.153 30.667 31.823 -0.006 0.000 0.666 30 V HN 0.587 nan 8.190 nan 0.000 0.456 31 G N 0.459 109.256 108.800 -0.005 0.000 2.484 31 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.218 31 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.218 31 G C 1.324 176.221 174.900 -0.004 0.000 1.130 31 G CA 0.720 45.817 45.100 -0.005 0.000 0.784 31 G HN 0.727 nan 8.290 nan 0.000 0.543 32 E N 0.210 120.407 120.200 -0.004 0.000 2.479 32 E HA 0.149 4.492 4.350 -0.011 0.000 0.193 32 E C 1.130 177.728 176.600 -0.003 0.000 1.049 32 E CA -0.594 55.804 56.400 -0.003 0.000 0.870 32 E CB 0.101 29.799 29.700 -0.003 0.000 0.944 32 E HN 0.244 nan 8.360 nan 0.000 0.492 33 R N 0.000 120.498 120.500 -0.003 0.000 2.786 33 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 33 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535