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 1rb4_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV GE 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 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.053 120.654 119.600 0.001 0.000 2.132 2 M HA 0.079 4.559 4.480 0.001 0.000 0.263 2 M C 1.732 178.033 176.300 0.001 0.000 1.065 2 M CA 2.153 57.454 55.300 0.001 0.000 1.122 2 M CB -0.078 32.523 32.600 0.000 0.000 1.365 2 M HN 0.038 nan 8.290 nan 0.000 0.411 3 K N -0.062 120.338 120.400 0.001 0.000 2.148 3 K HA -0.168 4.153 4.320 0.001 0.000 0.204 3 K C 2.050 178.650 176.600 0.001 0.000 1.050 3 K CA 1.751 58.039 56.287 0.001 0.000 0.942 3 K CB -0.380 32.120 32.500 0.000 0.000 0.724 3 K HN 0.637 nan 8.250 nan 0.000 0.446 4 Q N -0.038 119.763 119.800 0.002 0.000 2.084 4 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 4 Q C 1.807 177.808 176.000 0.003 0.000 0.978 4 Q CA 1.649 57.453 55.803 0.002 0.000 0.844 4 Q CB -0.033 28.706 28.738 0.002 0.000 0.898 4 Q HN 0.390 nan 8.270 nan 0.000 0.426 5 L N -0.051 121.173 121.223 0.003 0.000 2.179 5 L HA -0.079 4.262 4.340 0.001 0.000 0.208 5 L C 2.165 179.037 176.870 0.003 0.000 1.096 5 L CA 0.789 55.631 54.840 0.003 0.000 0.779 5 L CB -0.269 41.792 42.059 0.003 0.000 0.922 5 L HN 0.245 nan 8.230 nan 0.000 0.443 6 E N 0.298 120.499 120.200 0.002 0.000 2.077 6 E HA -0.214 4.137 4.350 0.001 0.000 0.193 6 E C 1.655 178.257 176.600 0.003 0.000 0.989 6 E CA 1.280 57.681 56.400 0.002 0.000 0.800 6 E CB 0.032 29.733 29.700 0.001 0.000 0.746 6 E HN 0.403 nan 8.360 nan 0.000 0.452 7 D N 0.431 120.833 120.400 0.003 0.000 2.117 7 D HA -0.153 4.487 4.640 0.001 0.000 0.197 7 D C 1.848 178.152 176.300 0.007 0.000 0.987 7 D CA 1.055 55.057 54.000 0.005 0.000 0.829 7 D CB -0.082 40.720 40.800 0.004 0.000 0.961 7 D HN -0.072 nan 8.370 nan 0.000 0.460 8 K N 0.761 121.165 120.400 0.007 0.000 2.057 8 K HA -0.064 4.256 4.320 0.001 0.000 0.207 8 K C 1.902 178.510 176.600 0.012 0.000 1.049 8 K CA 0.652 56.944 56.287 0.009 0.000 0.931 8 K CB -0.723 31.781 32.500 0.008 0.000 0.714 8 K HN -0.006 nan 8.250 nan 0.000 0.440 9 V N 1.001 120.921 119.914 0.010 0.000 2.515 9 V HA -0.197 3.924 4.120 0.001 0.000 0.250 9 V C 1.591 177.693 176.094 0.014 0.000 1.058 9 V CA 1.988 64.295 62.300 0.011 0.000 1.064 9 V CB -0.266 31.561 31.823 0.008 0.000 0.675 9 V HN 0.429 nan 8.190 nan 0.000 0.461 10 E N -0.432 119.775 120.200 0.011 0.000 2.107 10 E HA -0.241 4.110 4.350 0.001 0.000 0.191 10 E C 2.142 178.756 176.600 0.024 0.000 0.982 10 E CA 1.247 57.654 56.400 0.013 0.000 0.809 10 E CB -0.108 29.596 29.700 0.007 0.000 0.756 10 E HN 0.751 nan 8.360 nan 0.000 0.459 11 E N 1.227 121.441 120.200 0.023 0.000 2.051 11 E HA -0.214 4.137 4.350 0.001 0.000 0.192 11 E C 2.115 178.741 176.600 0.043 0.000 0.991 11 E CA 0.925 57.343 56.400 0.030 0.000 0.799 11 E CB -0.038 29.674 29.700 0.020 0.000 0.748 11 E HN 0.222 nan 8.360 nan 0.000 0.449 12 L N 0.613 121.857 121.223 0.036 0.000 2.083 12 L HA -0.176 4.164 4.340 0.001 0.000 0.209 12 L C 2.687 179.591 176.870 0.058 0.000 1.083 12 L CA 0.684 55.549 54.840 0.042 0.000 0.752 12 L CB -0.376 41.701 42.059 0.030 0.000 0.899 12 L HN 0.252 nan 8.230 nan 0.000 0.433 13 L N -0.914 120.340 121.223 0.051 0.000 2.083 13 L HA -0.208 4.133 4.340 0.001 0.000 0.209 13 L C 2.866 179.798 176.870 0.105 0.000 1.083 13 L CA 1.255 56.130 54.840 0.058 0.000 0.752 13 L CB -0.447 41.628 42.059 0.025 0.000 0.899 13 L HN 0.246 nan 8.230 nan 0.000 0.433 14 S N -0.085 115.686 115.700 0.118 0.000 2.355 14 S HA -0.187 4.284 4.470 0.001 0.000 0.222 14 S C 2.016 176.814 174.600 0.331 0.000 1.031 14 S CA 1.285 59.622 58.200 0.229 0.000 0.993 14 S CB 0.008 63.315 63.200 0.179 0.000 0.859 14 S HN 0.315 nan 8.310 nan 0.000 0.453 15 K N 0.877 121.389 120.400 0.186 0.000 2.057 15 K HA -0.008 4.313 4.320 0.001 0.000 0.207 15 K C 2.427 179.123 176.600 0.160 0.000 1.049 15 K CA 1.172 57.555 56.287 0.159 0.000 0.931 15 K CB -0.420 32.130 32.500 0.082 0.000 0.714 15 K HN 0.444 nan 8.250 nan 0.000 0.440 16 A N 0.915 123.813 122.820 0.131 0.000 1.883 16 A HA -0.232 4.089 4.320 0.001 0.000 0.217 16 A C 2.089 179.744 177.584 0.119 0.000 1.186 16 A CA 1.514 53.612 52.037 0.102 0.000 0.624 16 A CB -0.855 18.193 19.000 0.081 0.000 0.822 16 A HN 0.430 nan 8.150 nan 0.000 0.444 17 Y N 0.480 120.777 120.300 -0.004 0.000 2.128 17 Y HA -0.274 4.276 4.550 -0.002 0.000 0.284 17 Y C 2.524 178.324 175.900 -0.166 0.000 1.154 17 Y CA 2.238 60.276 58.100 -0.103 0.000 1.149 17 Y CB -0.540 37.822 38.460 -0.163 0.000 0.976 17 Y HN 0.519 nan 8.280 nan 0.000 0.505 18 H N -0.418 118.626 119.070 -0.044 0.000 2.423 18 H HA -0.108 4.450 4.556 0.003 0.000 0.297 18 H C 2.386 177.643 175.328 -0.118 0.000 1.075 18 H CA 1.713 57.675 56.048 -0.144 0.000 1.342 18 H CB -0.255 29.491 29.762 -0.027 0.000 1.395 18 H HN 0.384 nan 8.280 nan 0.000 0.530 19 L N 0.510 121.756 121.223 0.039 0.000 2.093 19 L HA -0.157 4.184 4.340 0.001 0.000 0.208 19 L C 2.656 179.501 176.870 -0.042 0.000 1.085 19 L CA 1.102 55.946 54.840 0.005 0.000 0.755 19 L CB -0.206 41.867 42.059 0.024 0.000 0.904 19 L HN 0.185 nan 8.230 nan 0.000 0.435 20 E N 0.557 120.712 120.200 -0.074 0.000 2.110 20 E HA -0.213 4.137 4.350 0.001 0.000 0.193 20 E C 1.903 178.419 176.600 -0.140 0.000 0.988 20 E CA 1.316 57.662 56.400 -0.090 0.000 0.804 20 E CB 0.024 29.677 29.700 -0.080 0.000 0.745 20 E HN 0.328 nan 8.360 nan 0.000 0.458 21 N N 0.527 119.083 118.700 -0.241 0.000 2.166 21 N HA -0.178 4.563 4.740 0.001 0.000 0.186 21 N C 1.618 177.061 175.510 -0.112 0.000 1.019 21 N CA 1.340 54.257 53.050 -0.222 0.000 0.856 21 N CB -0.303 37.997 38.487 -0.311 0.000 0.993 21 N HN 0.439 nan 8.380 nan 0.000 0.426 22 E N 0.674 120.827 120.200 -0.077 0.000 2.072 22 E HA -0.091 4.259 4.350 0.001 0.000 0.191 22 E C 1.691 178.270 176.600 -0.035 0.000 0.985 22 E CA 0.742 57.118 56.400 -0.040 0.000 0.801 22 E CB 0.127 29.816 29.700 -0.019 0.000 0.750 22 E HN -0.014 nan 8.360 nan 0.000 0.452 23 V N 1.472 121.364 119.914 -0.038 0.000 2.287 23 V HA -0.294 3.827 4.120 0.001 0.000 0.248 23 V C 2.533 178.609 176.094 -0.030 0.000 1.053 23 V CA 1.899 64.182 62.300 -0.028 0.000 1.027 23 V CB -0.860 30.948 31.823 -0.026 0.000 0.646 23 V HN 0.482 nan 8.190 nan 0.000 0.447 24 A N -0.176 122.619 122.820 -0.042 0.000 1.883 24 A HA -0.267 4.054 4.320 0.001 0.000 0.217 24 A C 2.370 179.935 177.584 -0.031 0.000 1.186 24 A CA 2.090 54.104 52.037 -0.038 0.000 0.624 24 A CB -0.536 18.432 19.000 -0.053 0.000 0.822 24 A HN 0.521 nan 8.150 nan 0.000 0.444 25 R N -0.662 119.817 120.500 -0.034 0.000 2.073 25 R HA -0.038 4.303 4.340 0.001 0.000 0.234 25 R C 2.075 178.364 176.300 -0.018 0.000 1.134 25 R CA 1.526 57.611 56.100 -0.026 0.000 0.952 25 R CB -0.504 29.781 30.300 -0.025 0.000 0.850 25 R HN 0.531 nan 8.270 nan 0.000 0.433 26 L N 0.595 121.807 121.223 -0.018 0.000 2.141 26 L HA -0.136 4.205 4.340 0.001 0.000 0.209 26 L C 2.173 179.036 176.870 -0.011 0.000 1.094 26 L CA 1.281 56.113 54.840 -0.013 0.000 0.763 26 L CB -0.325 41.727 42.059 -0.011 0.000 0.908 26 L HN 0.130 nan 8.230 nan 0.000 0.437 27 K N 0.275 120.667 120.400 -0.013 0.000 2.057 27 K HA -0.196 4.125 4.320 0.001 0.000 0.207 27 K C 2.184 178.778 176.600 -0.010 0.000 1.049 27 K CA 1.207 57.487 56.287 -0.011 0.000 0.931 27 K CB -0.081 32.412 32.500 -0.012 0.000 0.714 27 K HN 0.145 nan 8.250 nan 0.000 0.440 28 K N 0.626 121.019 120.400 -0.011 0.000 2.026 28 K HA -0.151 4.170 4.320 0.001 0.000 0.208 28 K C 2.031 178.626 176.600 -0.008 0.000 1.048 28 K CA 1.043 57.324 56.287 -0.010 0.000 0.929 28 K CB -0.043 32.450 32.500 -0.011 0.000 0.713 28 K HN -0.036 nan 8.250 nan 0.000 0.439 29 L N 0.615 121.833 121.223 -0.008 0.000 2.012 29 L HA -0.159 4.181 4.340 0.001 0.000 0.210 29 L C 2.257 179.124 176.870 -0.006 0.000 1.073 29 L CA 1.306 56.142 54.840 -0.007 0.000 0.748 29 L CB -0.828 41.227 42.059 -0.007 0.000 0.891 29 L HN 0.026 nan 8.230 nan 0.000 0.431 30 V N -0.773 119.137 119.914 -0.006 0.000 2.970 30 V HA -0.041 4.079 4.120 0.001 0.000 0.260 30 V C 2.010 178.102 176.094 -0.004 0.000 1.100 30 V CA 1.399 63.697 62.300 -0.005 0.000 1.122 30 V CB -0.178 31.642 31.823 -0.005 0.000 0.721 30 V HN 0.536 nan 8.190 nan 0.000 0.483 31 G N 0.064 108.861 108.800 -0.005 0.000 3.042 31 G HA2 0.076 4.036 3.960 0.001 0.000 0.212 31 G HA3 0.076 4.036 3.960 0.001 0.000 0.212 31 G C 0.498 175.395 174.900 -0.004 0.000 1.166 31 G CA 0.373 45.470 45.100 -0.004 0.000 0.767 31 G HN 0.711 nan 8.290 nan 0.000 0.546 32 E N 0.000 120.198 120.200 -0.004 0.000 0.000 32 E HA 0.000 4.351 4.350 0.001 0.000 0.000 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 32 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000