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_E DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKNYHLE NRVARLEKLV G 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 1.406 121.007 119.600 0.002 0.000 2.117 2 M HA -0.137 4.343 4.480 0.000 0.000 0.262 2 M C 1.845 178.146 176.300 0.002 0.000 1.065 2 M CA 1.978 57.279 55.300 0.002 0.000 1.114 2 M CB 0.008 32.608 32.600 0.001 0.000 1.361 2 M HN -0.009 nan 8.290 nan 0.000 0.408 3 K N 0.395 120.796 120.400 0.002 0.000 2.057 3 K HA -0.187 4.133 4.320 0.000 0.000 0.207 3 K C 1.710 178.311 176.600 0.003 0.000 1.049 3 K CA 1.941 58.229 56.287 0.002 0.000 0.931 3 K CB -0.401 32.100 32.500 0.001 0.000 0.714 3 K HN 0.504 nan 8.250 nan 0.000 0.440 4 Q N -0.347 119.455 119.800 0.003 0.000 2.096 4 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 4 Q C 1.998 178.000 176.000 0.005 0.000 0.982 4 Q CA 1.640 57.446 55.803 0.004 0.000 0.850 4 Q CB -0.188 28.552 28.738 0.004 0.000 0.901 4 Q HN 0.166 nan 8.270 nan 0.000 0.422 5 L N 0.805 122.030 121.223 0.004 0.000 2.056 5 L HA -0.164 4.176 4.340 0.000 0.000 0.207 5 L C 2.036 178.909 176.870 0.005 0.000 1.078 5 L CA 1.690 56.533 54.840 0.005 0.000 0.749 5 L CB -0.438 41.623 42.059 0.004 0.000 0.901 5 L HN 0.168 nan 8.230 nan 0.000 0.433 6 E N -0.509 119.693 120.200 0.004 0.000 2.085 6 E HA -0.241 4.109 4.350 0.000 0.000 0.194 6 E C 1.755 178.358 176.600 0.005 0.000 0.994 6 E CA 1.405 57.806 56.400 0.003 0.000 0.801 6 E CB -0.108 29.593 29.700 0.002 0.000 0.743 6 E HN 0.473 nan 8.360 nan 0.000 0.453 7 D N 0.530 120.933 120.400 0.005 0.000 2.097 7 D HA -0.127 4.513 4.640 0.000 0.000 0.195 7 D C 1.737 178.043 176.300 0.010 0.000 0.989 7 D CA 1.081 55.086 54.000 0.007 0.000 0.827 7 D CB -0.095 40.709 40.800 0.007 0.000 0.966 7 D HN 0.076 nan 8.370 nan 0.000 0.456 8 K N 0.290 120.696 120.400 0.010 0.000 2.097 8 K HA -0.065 4.255 4.320 0.000 0.000 0.206 8 K C 2.156 178.764 176.600 0.014 0.000 1.049 8 K CA 0.508 56.802 56.287 0.012 0.000 0.933 8 K CB -0.063 32.443 32.500 0.010 0.000 0.717 8 K HN -0.007 nan 8.250 nan 0.000 0.442 9 V N 1.833 121.754 119.914 0.011 0.000 2.358 9 V HA -0.206 3.914 4.120 0.000 0.000 0.246 9 V C 2.148 178.250 176.094 0.013 0.000 1.047 9 V CA 1.671 63.977 62.300 0.011 0.000 1.035 9 V CB -0.325 31.503 31.823 0.007 0.000 0.658 9 V HN 0.281 nan 8.190 nan 0.000 0.452 10 E N -0.044 120.163 120.200 0.011 0.000 2.110 10 E HA -0.252 4.098 4.350 0.000 0.000 0.193 10 E C 2.172 178.786 176.600 0.024 0.000 0.988 10 E CA 1.425 57.832 56.400 0.012 0.000 0.804 10 E CB -0.268 29.437 29.700 0.007 0.000 0.745 10 E HN 0.779 nan 8.360 nan 0.000 0.458 11 E N 0.703 120.919 120.200 0.027 0.000 2.077 11 E HA -0.168 4.182 4.350 0.000 0.000 0.193 11 E C 2.239 178.867 176.600 0.047 0.000 0.989 11 E CA 0.750 57.173 56.400 0.039 0.000 0.800 11 E CB -0.069 29.649 29.700 0.030 0.000 0.746 11 E HN 0.183 nan 8.360 nan 0.000 0.452 12 L N 0.526 121.771 121.223 0.036 0.000 2.093 12 L HA -0.157 4.183 4.340 0.000 0.000 0.208 12 L C 2.591 179.488 176.870 0.045 0.000 1.085 12 L CA 0.632 55.495 54.840 0.038 0.000 0.755 12 L CB -0.243 41.832 42.059 0.026 0.000 0.904 12 L HN 0.233 nan 8.230 nan 0.000 0.435 13 L N -1.221 120.024 121.223 0.037 0.000 2.017 13 L HA -0.228 4.112 4.340 0.000 0.000 0.208 13 L C 2.849 179.755 176.870 0.060 0.000 1.073 13 L CA 1.357 56.219 54.840 0.036 0.000 0.745 13 L CB -0.542 41.525 42.059 0.012 0.000 0.894 13 L HN 0.240 nan 8.230 nan 0.000 0.432 14 S N -0.061 115.681 115.700 0.069 0.000 2.353 14 S HA -0.228 4.242 4.470 0.000 0.000 0.222 14 S C 2.028 176.757 174.600 0.215 0.000 1.035 14 S CA 1.542 59.820 58.200 0.130 0.000 1.025 14 S CB -0.056 63.234 63.200 0.150 0.000 0.902 14 S HN 0.314 nan 8.310 nan 0.000 0.440 15 K N 1.141 121.638 120.400 0.162 0.000 2.057 15 K HA -0.098 4.222 4.320 0.000 0.000 0.207 15 K C 2.310 178.978 176.600 0.114 0.000 1.049 15 K CA 1.324 57.702 56.287 0.151 0.000 0.931 15 K CB -0.436 32.119 32.500 0.091 0.000 0.714 15 K HN 0.501 nan 8.250 nan 0.000 0.440 16 N N 0.817 119.566 118.700 0.082 0.000 2.084 16 N HA -0.226 4.514 4.740 0.000 0.000 0.190 16 N C 1.926 177.454 175.510 0.031 0.000 1.030 16 N CA 1.276 54.356 53.050 0.050 0.000 0.849 16 N CB -0.181 38.333 38.487 0.045 0.000 1.012 16 N HN 0.188 nan 8.380 nan 0.000 0.423 17 Y N 1.847 122.098 120.300 -0.081 0.000 2.053 17 Y HA -0.266 4.284 4.550 0.000 0.000 0.277 17 Y C 2.545 178.332 175.900 -0.187 0.000 1.159 17 Y CA 2.199 60.192 58.100 -0.178 0.000 1.125 17 Y CB -0.874 37.403 38.460 -0.305 0.000 0.969 17 Y HN 0.271 nan 8.280 nan 0.000 0.492 18 H N -0.995 118.020 119.070 -0.092 0.000 2.428 18 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 18 H C 2.250 177.490 175.328 -0.146 0.000 1.062 18 H CA 1.449 57.396 56.048 -0.169 0.000 1.350 18 H CB -0.386 29.383 29.762 0.011 0.000 1.403 18 H HN 0.390 nan 8.280 nan 0.000 0.533 19 L N 1.422 122.653 121.223 0.015 0.000 2.056 19 L HA -0.106 4.234 4.340 0.000 0.000 0.207 19 L C 2.485 179.321 176.870 -0.058 0.000 1.078 19 L CA 1.555 56.390 54.840 -0.009 0.000 0.749 19 L CB -0.429 41.636 42.059 0.009 0.000 0.901 19 L HN 0.113 nan 8.230 nan 0.000 0.433 20 E N -0.041 120.098 120.200 -0.101 0.000 2.077 20 E HA -0.247 4.103 4.350 0.000 0.000 0.193 20 E C 1.879 178.393 176.600 -0.143 0.000 0.989 20 E CA 1.634 57.967 56.400 -0.112 0.000 0.800 20 E CB -0.218 29.414 29.700 -0.114 0.000 0.746 20 E HN 0.690 nan 8.360 nan 0.000 0.452 21 N N -0.026 118.533 118.700 -0.235 0.000 2.104 21 N HA -0.160 4.580 4.740 0.000 0.000 0.190 21 N C 2.065 177.518 175.510 -0.095 0.000 1.024 21 N CA 1.210 54.144 53.050 -0.193 0.000 0.853 21 N CB -0.062 38.273 38.487 -0.255 0.000 1.008 21 N HN 0.092 nan 8.380 nan 0.000 0.424 22 R N 0.308 120.767 120.500 -0.069 0.000 2.096 22 R HA -0.044 4.296 4.340 0.000 0.000 0.235 22 R C 2.112 178.391 176.300 -0.034 0.000 1.127 22 R CA 0.834 56.912 56.100 -0.037 0.000 0.968 22 R CB -0.284 30.003 30.300 -0.022 0.000 0.861 22 R HN 0.091 nan 8.270 nan 0.000 0.440 23 V N 0.823 120.714 119.914 -0.039 0.000 2.358 23 V HA -0.197 3.923 4.120 0.000 0.000 0.246 23 V C 2.396 178.472 176.094 -0.031 0.000 1.047 23 V CA 1.868 64.149 62.300 -0.030 0.000 1.035 23 V CB -0.644 31.162 31.823 -0.029 0.000 0.658 23 V HN 0.403 nan 8.190 nan 0.000 0.452 24 A N 0.013 122.808 122.820 -0.042 0.000 1.908 24 A HA -0.257 4.063 4.320 0.000 0.000 0.218 24 A C 2.376 179.944 177.584 -0.028 0.000 1.181 24 A CA 1.961 53.976 52.037 -0.036 0.000 0.627 24 A CB -0.504 18.467 19.000 -0.048 0.000 0.818 24 A HN 0.511 nan 8.150 nan 0.000 0.445 25 R N -0.722 119.761 120.500 -0.029 0.000 2.070 25 R HA -0.076 4.264 4.340 0.000 0.000 0.233 25 R C 2.140 178.431 176.300 -0.015 0.000 1.137 25 R CA 1.539 57.627 56.100 -0.021 0.000 0.945 25 R CB -0.653 29.635 30.300 -0.020 0.000 0.845 25 R HN 0.523 nan 8.270 nan 0.000 0.430 26 L N 0.896 122.109 121.223 -0.016 0.000 2.013 26 L HA -0.232 4.108 4.340 0.000 0.000 0.212 26 L C 2.324 179.187 176.870 -0.011 0.000 1.073 26 L CA 1.598 56.431 54.840 -0.012 0.000 0.753 26 L CB -0.464 41.588 42.059 -0.012 0.000 0.890 26 L HN 0.255 nan 8.230 nan 0.000 0.432 27 E N -0.317 119.875 120.200 -0.013 0.000 2.118 27 E HA -0.210 4.140 4.350 0.000 0.000 0.195 27 E C 2.196 178.791 176.600 -0.009 0.000 0.992 27 E CA 0.906 57.299 56.400 -0.011 0.000 0.804 27 E CB 0.068 29.761 29.700 -0.012 0.000 0.741 27 E HN 0.305 nan 8.360 nan 0.000 0.458 28 K N 0.561 120.955 120.400 -0.010 0.000 2.062 28 K HA -0.068 4.253 4.320 0.000 0.000 0.205 28 K C 2.227 178.823 176.600 -0.006 0.000 1.051 28 K CA 0.690 56.972 56.287 -0.008 0.000 0.941 28 K CB -0.392 32.103 32.500 -0.008 0.000 0.719 28 K HN 0.179 nan 8.250 nan 0.000 0.440 29 L N 1.197 122.416 121.223 -0.007 0.000 2.079 29 L HA -0.171 4.169 4.340 0.000 0.000 0.210 29 L C 2.334 179.201 176.870 -0.005 0.000 1.081 29 L CA 1.096 55.933 54.840 -0.006 0.000 0.752 29 L CB -0.665 41.390 42.059 -0.006 0.000 0.896 29 L HN -0.017 nan 8.230 nan 0.000 0.433 30 V N -3.037 116.874 119.914 -0.005 0.000 2.871 30 V HA 0.381 4.501 4.120 0.000 0.000 0.256 30 V C 1.069 177.161 176.094 -0.004 0.000 1.082 30 V CA 0.420 62.718 62.300 -0.004 0.000 1.105 30 V CB -1.081 30.739 31.823 -0.005 0.000 0.713 30 V HN 0.504 nan 8.190 nan 0.000 0.473 31 G N 0.000 108.797 108.800 -0.004 0.000 5.446 31 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925