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 1swi_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV 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 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 0.329 119.929 119.600 -0.001 0.000 2.319 2 M HA 0.044 4.524 4.480 0.000 0.000 0.265 2 M C 1.730 178.029 176.300 -0.001 0.000 1.068 2 M CA 1.123 56.423 55.300 -0.001 0.000 1.118 2 M CB 0.021 32.620 32.600 -0.001 0.000 1.395 2 M HN -0.125 nan 8.290 nan 0.000 0.435 3 K N 1.149 121.548 120.400 -0.001 0.000 2.000 3 K HA -0.212 4.108 4.320 0.000 0.000 0.218 3 K C 1.888 178.487 176.600 -0.001 0.000 1.053 3 K CA 2.017 58.303 56.287 -0.002 0.000 0.946 3 K CB -0.539 31.960 32.500 -0.002 0.000 0.723 3 K HN 0.468 nan 8.250 nan 0.000 0.446 4 Q N -0.258 119.542 119.800 -0.000 0.000 1.985 4 Q HA -0.221 4.119 4.340 0.000 0.000 0.207 4 Q C 2.316 178.316 176.000 0.001 0.000 0.996 4 Q CA 1.999 57.802 55.803 0.000 0.000 0.851 4 Q CB -0.500 28.239 28.738 0.001 0.000 0.921 4 Q HN 0.212 nan 8.270 nan 0.000 0.418 5 L N 0.830 122.053 121.223 0.001 0.000 2.012 5 L HA -0.213 4.128 4.340 0.000 0.000 0.210 5 L C 1.726 178.597 176.870 0.001 0.000 1.073 5 L CA 1.610 56.450 54.840 0.002 0.000 0.748 5 L CB -0.086 41.974 42.059 0.002 0.000 0.891 5 L HN 0.135 nan 8.230 nan 0.000 0.431 6 E N -0.678 119.522 120.200 -0.000 0.000 2.512 6 E HA -0.093 4.257 4.350 0.000 0.000 0.195 6 E C 0.867 177.466 176.600 -0.003 0.000 1.083 6 E CA 0.318 56.717 56.400 -0.002 0.000 0.873 6 E CB -0.032 29.667 29.700 -0.003 0.000 0.897 6 E HN 0.430 nan 8.360 nan 0.000 0.514 7 D N -1.201 119.198 120.400 -0.001 0.000 2.455 7 D HA 0.066 4.707 4.640 0.000 0.000 0.228 7 D C 1.288 177.589 176.300 0.001 0.000 1.070 7 D CA 0.340 54.339 54.000 -0.002 0.000 0.881 7 D CB 0.296 41.095 40.800 -0.002 0.000 1.087 7 D HN -0.053 nan 8.370 nan 0.000 0.498 8 K N 0.122 120.524 120.400 0.003 0.000 2.262 8 K HA 0.088 4.408 4.320 0.000 0.000 0.200 8 K C 1.437 178.042 176.600 0.008 0.000 1.049 8 K CA 0.255 56.546 56.287 0.006 0.000 0.979 8 K CB 0.476 32.980 32.500 0.007 0.000 0.773 8 K HN -0.116 nan 8.250 nan 0.000 0.474 9 V N 1.239 121.156 119.914 0.006 0.000 3.510 9 V HA -0.071 4.049 4.120 0.000 0.000 0.270 9 V C 1.722 177.819 176.094 0.005 0.000 1.201 9 V CA 1.123 63.427 62.300 0.006 0.000 1.166 9 V CB -0.340 31.486 31.823 0.004 0.000 0.825 9 V HN 0.329 nan 8.190 nan 0.000 0.484 10 E N 0.642 120.844 120.200 0.003 0.000 2.152 10 E HA -0.121 4.229 4.350 0.000 0.000 0.195 10 E C 2.101 178.704 176.600 0.007 0.000 0.934 10 E CA 0.594 56.993 56.400 -0.001 0.000 0.869 10 E CB 0.239 29.934 29.700 -0.008 0.000 0.842 10 E HN 0.602 nan 8.360 nan 0.000 0.472 11 E N 0.814 121.019 120.200 0.009 0.000 2.147 11 E HA -0.208 4.142 4.350 0.000 0.000 0.199 11 E C 1.999 178.618 176.600 0.032 0.000 1.005 11 E CA 1.424 57.835 56.400 0.018 0.000 0.810 11 E CB -0.092 29.617 29.700 0.016 0.000 0.736 11 E HN 0.291 nan 8.360 nan 0.000 0.460 12 L N -0.167 121.074 121.223 0.030 0.000 2.307 12 L HA 0.023 4.363 4.340 0.000 0.000 0.211 12 L C 2.400 179.299 176.870 0.049 0.000 1.099 12 L CA 0.208 55.071 54.840 0.039 0.000 0.816 12 L CB -0.133 41.944 42.059 0.029 0.000 0.952 12 L HN 0.277 nan 8.230 nan 0.000 0.455 13 L N -0.372 120.873 121.223 0.037 0.000 2.109 13 L HA -0.178 4.162 4.340 0.000 0.000 0.207 13 L C 2.869 179.778 176.870 0.064 0.000 1.086 13 L CA 1.395 56.258 54.840 0.038 0.000 0.760 13 L CB -0.216 41.848 42.059 0.008 0.000 0.910 13 L HN 0.393 nan 8.230 nan 0.000 0.437 14 S N 0.280 116.012 115.700 0.053 0.000 2.354 14 S HA -0.281 4.189 4.470 0.000 0.000 0.219 14 S C 1.814 176.533 174.600 0.199 0.000 1.035 14 S CA 1.280 59.531 58.200 0.084 0.000 1.037 14 S CB -0.595 62.636 63.200 0.052 0.000 0.956 14 S HN 0.350 nan 8.310 nan 0.000 0.428 15 K N 1.923 122.416 120.400 0.155 0.000 2.362 15 K HA 0.039 4.360 4.320 0.000 0.000 0.202 15 K C 2.229 178.917 176.600 0.147 0.000 1.045 15 K CA 1.030 57.422 56.287 0.174 0.000 0.936 15 K CB -0.484 32.090 32.500 0.124 0.000 0.747 15 K HN 0.573 nan 8.250 nan 0.000 0.467 16 A N 0.340 123.241 122.820 0.135 0.000 2.021 16 A HA -0.088 4.233 4.320 0.000 0.000 0.216 16 A C 1.893 179.559 177.584 0.138 0.000 1.163 16 A CA 0.445 52.543 52.037 0.102 0.000 0.676 16 A CB -0.308 18.742 19.000 0.084 0.000 0.818 16 A HN 0.414 nan 8.150 nan 0.000 0.453 17 Y N -0.360 119.970 120.300 0.051 0.000 2.134 17 Y HA -0.114 4.436 4.550 -0.000 0.000 0.283 17 Y C 2.225 178.179 175.900 0.092 0.000 1.108 17 Y CA 1.971 60.104 58.100 0.054 0.000 1.096 17 Y CB -1.071 37.416 38.460 0.046 0.000 1.005 17 Y HN 0.511 nan 8.280 nan 0.000 0.487 18 H N 0.336 119.359 119.070 -0.080 0.000 2.315 18 H HA -0.327 4.229 4.556 0.001 0.000 0.284 18 H C 2.095 177.340 175.328 -0.138 0.000 1.102 18 H CA 2.664 58.629 56.048 -0.138 0.000 1.159 18 H CB -0.575 29.192 29.762 0.008 0.000 1.382 18 H HN 0.458 nan 8.280 nan 0.000 0.542 19 L N 0.531 121.644 121.223 -0.184 0.000 1.978 19 L HA -0.247 4.094 4.340 0.000 0.000 0.218 19 L C 2.834 179.612 176.870 -0.153 0.000 1.075 19 L CA 2.019 56.718 54.840 -0.235 0.000 0.767 19 L CB -0.628 41.354 42.059 -0.128 0.000 0.890 19 L HN 0.450 nan 8.230 nan 0.000 0.434 20 E N -0.207 119.938 120.200 -0.092 0.000 2.086 20 E HA -0.272 4.079 4.350 0.000 0.000 0.200 20 E C 2.006 178.533 176.600 -0.121 0.000 1.012 20 E CA 1.703 58.055 56.400 -0.080 0.000 0.812 20 E CB -0.061 29.612 29.700 -0.045 0.000 0.743 20 E HN 0.432 nan 8.360 nan 0.000 0.453 21 N N 0.425 119.012 118.700 -0.189 0.000 2.025 21 N HA -0.201 4.539 4.740 0.000 0.000 0.194 21 N C 1.752 177.176 175.510 -0.143 0.000 1.044 21 N CA 1.332 54.266 53.050 -0.194 0.000 0.851 21 N CB -0.534 37.779 38.487 -0.290 0.000 1.036 21 N HN 0.108 nan 8.380 nan 0.000 0.422 22 E N 0.814 120.909 120.200 -0.175 0.000 2.049 22 E HA -0.130 4.221 4.350 0.000 0.000 0.198 22 E C 1.938 178.468 176.600 -0.117 0.000 1.007 22 E CA 1.002 57.304 56.400 -0.163 0.000 0.809 22 E CB -0.521 28.996 29.700 -0.304 0.000 0.749 22 E HN 0.064 nan 8.360 nan 0.000 0.450 23 V N 0.609 120.453 119.914 -0.116 0.000 2.252 23 V HA -0.361 3.760 4.120 0.000 0.000 0.249 23 V C 2.333 178.390 176.094 -0.062 0.000 1.056 23 V CA 2.196 64.448 62.300 -0.080 0.000 1.022 23 V CB -1.008 30.774 31.823 -0.069 0.000 0.641 23 V HN 0.527 nan 8.190 nan 0.000 0.445 24 A N -0.752 122.030 122.820 -0.064 0.000 1.917 24 A HA -0.295 4.026 4.320 0.000 0.000 0.219 24 A C 2.387 179.945 177.584 -0.042 0.000 1.182 24 A CA 2.200 54.208 52.037 -0.049 0.000 0.633 24 A CB -0.616 18.354 19.000 -0.051 0.000 0.819 24 A HN 0.487 nan 8.150 nan 0.000 0.448 25 R N -0.577 119.894 120.500 -0.048 0.000 2.096 25 R HA -0.106 4.235 4.340 0.000 0.000 0.229 25 R C 2.183 178.463 176.300 -0.032 0.000 1.134 25 R CA 1.737 57.815 56.100 -0.038 0.000 0.917 25 R CB -0.743 29.533 30.300 -0.040 0.000 0.832 25 R HN 0.550 nan 8.270 nan 0.000 0.430 26 L N 0.998 122.199 121.223 -0.036 0.000 2.054 26 L HA -0.323 4.017 4.340 0.000 0.000 0.220 26 L C 2.682 179.537 176.870 -0.026 0.000 1.081 26 L CA 1.929 56.751 54.840 -0.031 0.000 0.780 26 L CB -0.449 41.587 42.059 -0.039 0.000 0.893 26 L HN 0.350 nan 8.230 nan 0.000 0.438 27 K N -0.294 120.089 120.400 -0.028 0.000 2.026 27 K HA -0.217 4.104 4.320 0.000 0.000 0.208 27 K C 2.134 178.723 176.600 -0.019 0.000 1.048 27 K CA 1.458 57.731 56.287 -0.023 0.000 0.929 27 K CB -0.105 32.380 32.500 -0.024 0.000 0.713 27 K HN 0.265 nan 8.250 nan 0.000 0.439 28 K N 0.783 121.172 120.400 -0.020 0.000 2.074 28 K HA -0.102 4.219 4.320 0.000 0.000 0.209 28 K C 1.575 178.167 176.600 -0.013 0.000 1.048 28 K CA 1.091 57.369 56.287 -0.016 0.000 0.926 28 K CB -0.088 32.402 32.500 -0.016 0.000 0.713 28 K HN 0.118 nan 8.250 nan 0.000 0.444 29 L N 0.790 122.004 121.223 -0.015 0.000 2.682 29 L HA 0.010 4.350 4.340 0.000 0.000 0.240 29 L C 0.713 177.576 176.870 -0.012 0.000 1.178 29 L CA 0.007 54.840 54.840 -0.012 0.000 0.970 29 L CB 0.414 42.466 42.059 -0.013 0.000 1.179 29 L HN -0.043 nan 8.230 nan 0.000 0.435 30 V N -1.280 118.627 119.914 -0.012 0.000 3.623 30 V HA 0.242 4.362 4.120 0.000 0.000 0.283 30 V C 1.002 177.090 176.094 -0.010 0.000 1.643 30 V CA 0.356 62.649 62.300 -0.011 0.000 1.121 30 V CB 0.662 32.477 31.823 -0.012 0.000 0.933 30 V HN 0.585 nan 8.190 nan 0.000 0.420 31 G N 0.000 108.794 108.800 -0.010 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 45.095 45.100 -0.009 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925