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_B DATA FIRST_RESID 2 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN RVARLEKLVG 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.301 176.300 0.001 0.000 1.140 2 M CA 0.000 55.301 55.300 0.001 0.000 0.988 2 M CB 0.000 32.601 32.600 0.001 0.000 1.302 3 K N 0.670 121.070 120.400 0.001 0.000 2.103 3 K HA -0.078 4.243 4.320 0.002 0.000 0.204 3 K C 1.774 178.375 176.600 0.002 0.000 1.052 3 K CA 2.125 58.413 56.287 0.001 0.000 0.945 3 K CB -0.059 32.442 32.500 0.001 0.000 0.722 3 K HN 0.584 nan 8.250 nan 0.000 0.443 4 Q N 0.803 120.604 119.800 0.003 0.000 2.119 4 Q HA -0.111 4.230 4.340 0.002 0.000 0.201 4 Q C 1.916 177.919 176.000 0.004 0.000 0.972 4 Q CA 1.132 56.937 55.803 0.003 0.000 0.847 4 Q CB -0.282 28.458 28.738 0.003 0.000 0.903 4 Q HN 0.195 nan 8.270 nan 0.000 0.433 5 L N 0.593 121.818 121.223 0.004 0.000 2.056 5 L HA -0.057 4.284 4.340 0.002 0.000 0.207 5 L C 1.869 178.741 176.870 0.004 0.000 1.078 5 L CA 1.891 56.733 54.840 0.004 0.000 0.749 5 L CB -0.498 41.563 42.059 0.003 0.000 0.901 5 L HN 0.297 nan 8.230 nan 0.000 0.433 6 E N -0.665 119.537 120.200 0.003 0.000 2.077 6 E HA -0.232 4.119 4.350 0.002 0.000 0.193 6 E C 1.716 178.318 176.600 0.004 0.000 0.989 6 E CA 1.333 57.734 56.400 0.003 0.000 0.800 6 E CB -0.070 29.631 29.700 0.001 0.000 0.746 6 E HN 0.517 nan 8.360 nan 0.000 0.452 7 D N 0.454 120.857 120.400 0.005 0.000 2.117 7 D HA -0.137 4.504 4.640 0.002 0.000 0.197 7 D C 1.798 178.104 176.300 0.010 0.000 0.987 7 D CA 0.920 54.924 54.000 0.007 0.000 0.829 7 D CB -0.024 40.780 40.800 0.006 0.000 0.961 7 D HN -0.038 nan 8.370 nan 0.000 0.460 8 K N 0.544 120.949 120.400 0.009 0.000 2.097 8 K HA -0.019 4.302 4.320 0.002 0.000 0.205 8 K C 2.233 178.841 176.600 0.014 0.000 1.050 8 K CA 0.218 56.512 56.287 0.012 0.000 0.938 8 K CB -0.686 31.820 32.500 0.010 0.000 0.718 8 K HN 0.110 nan 8.250 nan 0.000 0.442 9 V N 1.803 121.724 119.914 0.011 0.000 2.358 9 V HA -0.173 3.948 4.120 0.002 0.000 0.246 9 V C 2.235 178.337 176.094 0.012 0.000 1.047 9 V CA 1.531 63.838 62.300 0.011 0.000 1.035 9 V CB -0.289 31.538 31.823 0.007 0.000 0.658 9 V HN 0.241 nan 8.190 nan 0.000 0.452 10 E N 0.021 120.228 120.200 0.010 0.000 2.077 10 E HA -0.240 4.111 4.350 0.002 0.000 0.193 10 E C 2.163 178.777 176.600 0.023 0.000 0.989 10 E CA 1.344 57.751 56.400 0.011 0.000 0.800 10 E CB -0.263 29.441 29.700 0.006 0.000 0.746 10 E HN 0.738 nan 8.360 nan 0.000 0.452 11 E N 0.597 120.813 120.200 0.026 0.000 2.049 11 E HA -0.194 4.157 4.350 0.002 0.000 0.198 11 E C 2.304 178.932 176.600 0.047 0.000 1.007 11 E CA 1.002 57.424 56.400 0.037 0.000 0.809 11 E CB -0.110 29.607 29.700 0.029 0.000 0.749 11 E HN 0.164 nan 8.360 nan 0.000 0.450 12 L N 0.503 121.747 121.223 0.036 0.000 2.017 12 L HA -0.227 4.114 4.340 0.002 0.000 0.208 12 L C 2.676 179.574 176.870 0.046 0.000 1.073 12 L CA 0.931 55.794 54.840 0.038 0.000 0.745 12 L CB -0.369 41.706 42.059 0.026 0.000 0.894 12 L HN 0.250 nan 8.230 nan 0.000 0.432 13 L N -1.081 120.164 121.223 0.036 0.000 2.012 13 L HA -0.266 4.075 4.340 0.002 0.000 0.210 13 L C 2.867 179.771 176.870 0.057 0.000 1.073 13 L CA 1.548 56.408 54.840 0.034 0.000 0.748 13 L CB -0.580 41.484 42.059 0.009 0.000 0.891 13 L HN 0.276 nan 8.230 nan 0.000 0.431 14 S N -0.143 115.597 115.700 0.067 0.000 2.348 14 S HA -0.225 4.245 4.470 0.002 0.000 0.221 14 S C 2.032 176.763 174.600 0.218 0.000 1.033 14 S CA 1.544 59.822 58.200 0.130 0.000 1.010 14 S CB -0.054 63.237 63.200 0.152 0.000 0.891 14 S HN 0.315 nan 8.310 nan 0.000 0.442 15 K N 0.683 121.181 120.400 0.164 0.000 2.097 15 K HA -0.090 4.231 4.320 0.002 0.000 0.206 15 K C 2.165 178.837 176.600 0.119 0.000 1.049 15 K CA 1.535 57.914 56.287 0.154 0.000 0.933 15 K CB -0.318 32.238 32.500 0.093 0.000 0.717 15 K HN 0.476 nan 8.250 nan 0.000 0.442 16 N N 0.458 119.212 118.700 0.089 0.000 2.120 16 N HA -0.233 4.508 4.740 0.002 0.000 0.188 16 N C 1.793 177.333 175.510 0.050 0.000 1.024 16 N CA 1.147 54.232 53.050 0.059 0.000 0.852 16 N CB -0.217 38.300 38.487 0.050 0.000 1.003 16 N HN 0.215 nan 8.380 nan 0.000 0.424 17 Y N 0.704 120.960 120.300 -0.073 0.000 2.097 17 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 17 Y C 2.309 178.105 175.900 -0.175 0.000 1.152 17 Y CA 2.153 60.157 58.100 -0.160 0.000 1.136 17 Y CB -0.756 37.538 38.460 -0.277 0.000 0.975 17 Y HN 0.295 nan 8.280 nan 0.000 0.498 18 H N -0.662 118.371 119.070 -0.061 0.000 2.353 18 H HA -0.151 4.405 4.556 0.001 0.000 0.300 18 H C 2.287 177.531 175.328 -0.140 0.000 1.090 18 H CA 1.724 57.682 56.048 -0.150 0.000 1.327 18 H CB -0.603 29.170 29.762 0.019 0.000 1.383 18 H HN 0.407 nan 8.280 nan 0.000 0.508 19 L N 1.356 122.599 121.223 0.033 0.000 2.046 19 L HA -0.133 4.208 4.340 0.002 0.000 0.208 19 L C 2.521 179.362 176.870 -0.048 0.000 1.077 19 L CA 1.728 56.569 54.840 0.002 0.000 0.747 19 L CB -0.521 41.548 42.059 0.018 0.000 0.896 19 L HN 0.212 nan 8.230 nan 0.000 0.432 20 E N -0.892 119.257 120.200 -0.086 0.000 2.077 20 E HA -0.254 4.097 4.350 0.002 0.000 0.193 20 E C 1.815 178.338 176.600 -0.128 0.000 0.989 20 E CA 1.351 57.693 56.400 -0.096 0.000 0.800 20 E CB -0.029 29.612 29.700 -0.098 0.000 0.746 20 E HN 0.533 nan 8.360 nan 0.000 0.452 21 N N 0.572 119.144 118.700 -0.214 0.000 2.166 21 N HA -0.140 4.601 4.740 0.002 0.000 0.186 21 N C 1.752 177.206 175.510 -0.094 0.000 1.019 21 N CA 1.032 53.970 53.050 -0.186 0.000 0.856 21 N CB -0.254 38.066 38.487 -0.277 0.000 0.993 21 N HN 0.194 nan 8.380 nan 0.000 0.426 22 R N 0.242 120.702 120.500 -0.067 0.000 2.075 22 R HA 0.011 4.352 4.340 0.002 0.000 0.232 22 R C 2.142 178.423 176.300 -0.032 0.000 1.126 22 R CA 0.739 56.817 56.100 -0.036 0.000 0.963 22 R CB -0.338 29.950 30.300 -0.020 0.000 0.858 22 R HN 0.019 nan 8.270 nan 0.000 0.435 23 V N 0.983 120.875 119.914 -0.036 0.000 2.343 23 V HA -0.256 3.865 4.120 0.002 0.000 0.247 23 V C 2.415 178.491 176.094 -0.030 0.000 1.051 23 V CA 1.988 64.270 62.300 -0.028 0.000 1.036 23 V CB -0.746 31.061 31.823 -0.026 0.000 0.654 23 V HN 0.425 nan 8.190 nan 0.000 0.451 24 A N 0.003 122.798 122.820 -0.041 0.000 1.908 24 A HA -0.252 4.069 4.320 0.002 0.000 0.218 24 A C 2.377 179.945 177.584 -0.028 0.000 1.181 24 A CA 1.980 53.995 52.037 -0.036 0.000 0.627 24 A CB -0.510 18.461 19.000 -0.048 0.000 0.818 24 A HN 0.525 nan 8.150 nan 0.000 0.445 25 R N -0.688 119.794 120.500 -0.029 0.000 2.081 25 R HA -0.053 4.288 4.340 0.002 0.000 0.235 25 R C 2.069 178.359 176.300 -0.016 0.000 1.131 25 R CA 1.481 57.568 56.100 -0.021 0.000 0.960 25 R CB -0.547 29.741 30.300 -0.020 0.000 0.856 25 R HN 0.511 nan 8.270 nan 0.000 0.436 26 L N 0.672 121.885 121.223 -0.016 0.000 2.083 26 L HA -0.185 4.156 4.340 0.002 0.000 0.209 26 L C 2.180 179.044 176.870 -0.011 0.000 1.083 26 L CA 1.431 56.264 54.840 -0.012 0.000 0.752 26 L CB -0.334 41.718 42.059 -0.012 0.000 0.899 26 L HN 0.230 nan 8.230 nan 0.000 0.433 27 E N -0.327 119.865 120.200 -0.013 0.000 2.110 27 E HA -0.192 4.159 4.350 0.002 0.000 0.193 27 E C 2.153 178.748 176.600 -0.009 0.000 0.988 27 E CA 0.734 57.127 56.400 -0.011 0.000 0.804 27 E CB 0.112 29.805 29.700 -0.012 0.000 0.745 27 E HN 0.258 nan 8.360 nan 0.000 0.458 28 K N 0.506 120.900 120.400 -0.010 0.000 2.097 28 K HA -0.084 4.237 4.320 0.002 0.000 0.205 28 K C 2.167 178.763 176.600 -0.007 0.000 1.050 28 K CA 0.820 57.102 56.287 -0.008 0.000 0.938 28 K CB -0.218 32.277 32.500 -0.009 0.000 0.718 28 K HN 0.202 nan 8.250 nan 0.000 0.442 29 L N 0.274 121.493 121.223 -0.007 0.000 2.023 29 L HA -0.118 4.223 4.340 0.002 0.000 0.205 29 L C 2.399 179.266 176.870 -0.005 0.000 1.073 29 L CA 0.653 55.490 54.840 -0.006 0.000 0.745 29 L CB -0.464 41.592 42.059 -0.006 0.000 0.900 29 L HN -0.149 nan 8.230 nan 0.000 0.435 30 V N -0.019 119.892 119.914 -0.006 0.000 2.427 30 V HA -0.080 4.041 4.120 0.002 0.000 0.248 30 V C 1.640 177.732 176.094 -0.004 0.000 1.051 30 V CA 1.218 63.516 62.300 -0.005 0.000 1.048 30 V CB -1.233 30.587 31.823 -0.005 0.000 0.666 30 V HN 0.463 nan 8.190 nan 0.000 0.456 31 G N 0.000 108.797 108.800 -0.005 0.000 5.446 31 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 31 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 31 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925