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 2bbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAYTGLPNKK PNVPTIRTAK VQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.523 3.960 -0.729 0.000 0.244 1 G C 0.000 174.472 174.900 -0.714 0.000 0.946 1 G CA 0.000 44.794 45.100 -0.511 0.000 0.502 2 A N 0.928 122.943 122.820 -1.342 0.000 1.554 2 A HA 0.301 4.359 4.320 -0.438 0.000 0.198 2 A C -1.391 175.857 177.584 -0.561 0.000 1.649 2 A CA 0.204 51.830 52.037 -0.685 0.000 1.362 2 A CB 1.387 20.181 19.000 -0.343 0.000 1.254 2 A HN -0.013 6.604 8.150 -2.555 0.000 0.492 3 Y N -1.151 119.149 120.300 -0.000 0.000 2.783 3 Y HA -0.348 4.297 4.550 -0.000 -0.096 0.114 3 Y C -1.733 174.167 175.900 -0.000 0.000 1.818 3 Y CA 0.259 58.359 58.100 -0.000 0.000 1.160 3 Y CB -2.197 36.263 38.460 -0.000 0.000 1.792 3 Y HN -0.372 7.605 8.280 -0.505 0.000 0.304 4 T N 2.071 116.678 114.554 0.089 0.000 2.893 4 T HA 0.072 4.461 4.350 0.064 0.000 0.293 4 T C -0.574 174.153 174.700 0.045 0.000 1.027 4 T CA -0.584 61.548 62.100 0.052 0.000 0.988 4 T CB 1.803 70.679 68.868 0.014 0.000 1.043 4 T HN -0.219 8.065 8.240 0.073 0.000 0.461 5 G N 3.933 112.756 108.800 0.037 0.000 2.684 5 G HA2 -0.296 3.678 3.960 0.023 0.000 0.229 5 G HA3 -0.296 3.678 3.960 0.023 0.000 0.229 5 G C -2.010 172.909 174.900 0.032 0.000 0.927 5 G CA 0.053 45.170 45.100 0.028 0.000 1.147 5 G HN 0.364 8.676 8.290 0.037 0.000 0.402 6 L N 2.930 124.170 121.223 0.028 0.000 2.725 6 L HA 0.351 4.705 4.340 0.024 0.000 0.270 6 L C -1.968 174.911 176.870 0.015 0.000 1.422 6 L CA -2.269 52.585 54.840 0.024 0.000 0.770 6 L CB 1.566 43.642 42.059 0.028 0.000 1.081 6 L HN -0.105 8.140 8.230 0.026 0.000 0.527 7 P HA 0.070 4.495 4.420 0.009 0.000 0.227 7 P C -0.777 176.527 177.300 0.007 0.000 1.161 7 P CA 0.803 63.909 63.100 0.009 0.000 0.788 7 P CB 0.892 32.597 31.700 0.009 0.000 0.822 8 N N -3.548 115.156 118.700 0.008 0.000 2.378 8 N HA -0.063 4.680 4.740 0.004 0.000 0.317 8 N C -2.069 173.445 175.510 0.006 0.000 0.705 8 N CA 0.698 53.752 53.050 0.006 0.000 0.671 8 N CB 0.875 39.365 38.487 0.005 0.000 2.307 8 N HN -0.159 8.198 8.380 0.010 0.030 1.211 9 K N -0.755 119.651 120.400 0.009 0.000 2.610 9 K HA 0.042 4.369 4.320 0.012 0.000 0.267 9 K C -2.394 174.214 176.600 0.013 0.000 0.943 9 K CA -0.563 55.730 56.287 0.011 0.000 0.862 9 K CB 1.704 34.209 32.500 0.008 0.000 1.376 9 K HN -0.327 7.929 8.250 0.010 0.000 0.412 10 K N 0.775 121.185 120.400 0.017 0.000 2.302 10 K HA -0.229 4.105 4.320 0.023 0.000 0.243 10 K C -1.213 175.395 176.600 0.014 0.000 1.286 10 K CA 0.580 56.878 56.287 0.019 0.000 1.265 10 K CB -1.204 31.308 32.500 0.020 0.000 0.722 10 K HN 0.215 8.476 8.250 0.019 0.000 0.532 11 P HA 0.004 4.429 4.420 0.009 0.000 0.209 11 P C -0.215 177.090 177.300 0.009 0.000 1.203 11 P CA 1.289 64.395 63.100 0.010 0.000 0.916 11 P CB 0.198 31.904 31.700 0.010 0.000 0.763 12 N N -2.697 116.008 118.700 0.008 0.000 2.454 12 N HA 0.032 4.776 4.740 0.006 0.000 0.177 12 N C 0.038 175.552 175.510 0.007 0.000 1.049 12 N CA -0.015 53.038 53.050 0.006 0.000 0.887 12 N CB 0.572 39.062 38.487 0.005 0.000 1.095 12 N HN -0.133 8.253 8.380 0.010 0.000 0.446 13 V N -1.405 118.515 119.914 0.009 0.000 3.287 13 V HA 0.044 4.167 4.120 0.005 0.000 0.306 13 V C -0.686 175.415 176.094 0.011 0.000 1.103 13 V CA -1.829 60.477 62.300 0.010 0.000 1.159 13 V CB -1.005 30.827 31.823 0.015 0.000 1.036 13 V HN -0.472 7.725 8.190 0.011 0.000 0.487 14 P HA 0.053 4.479 4.420 0.009 0.000 0.213 14 P C -0.663 176.647 177.300 0.017 0.000 1.169 14 P CA 1.159 64.266 63.100 0.011 0.000 0.885 14 P CB 0.898 32.602 31.700 0.007 0.000 0.779 15 T N -1.754 112.814 114.554 0.023 0.000 3.223 15 T HA 0.109 4.477 4.350 0.031 0.000 0.334 15 T C -1.354 173.380 174.700 0.056 0.000 0.940 15 T CA -0.947 61.173 62.100 0.034 0.000 1.272 15 T CB 0.601 69.487 68.868 0.030 0.000 0.982 15 T HN -0.601 7.652 8.240 0.022 0.000 0.512 16 I N -0.446 120.161 120.570 0.062 0.000 6.272 16 I HA -0.486 3.738 4.170 0.089 0.000 0.126 16 I C -0.038 176.152 176.117 0.122 0.000 1.619 16 I CA 0.655 62.018 61.300 0.105 0.000 2.452 16 I CB -2.148 35.926 38.000 0.125 0.000 3.064 16 I HN 0.457 8.695 8.210 0.047 0.000 0.279 17 R N -3.779 116.751 120.500 0.050 0.000 2.800 17 R HA -0.412 3.922 4.340 -0.009 0.000 0.246 17 R C -0.593 175.687 176.300 -0.032 0.000 0.855 17 R CA 1.509 57.605 56.100 -0.006 0.000 0.631 17 R CB -2.058 28.217 30.300 -0.042 0.000 1.386 17 R HN 0.366 8.663 8.270 0.038 -0.004 0.519 18 T N -0.700 113.859 114.554 0.009 0.000 3.367 18 T HA 0.051 4.375 4.350 -0.042 0.000 0.273 18 T C -0.009 174.699 174.700 0.014 0.000 0.879 18 T CA 1.249 63.361 62.100 0.019 0.000 0.952 18 T CB 0.522 69.467 68.868 0.128 0.000 1.236 18 T HN -0.306 7.945 8.240 0.019 0.000 0.532 19 A N 2.944 125.775 122.820 0.019 0.000 1.843 19 A HA -0.022 4.307 4.320 0.015 0.000 0.213 19 A C 0.484 178.068 177.584 0.001 0.000 1.202 19 A CA 2.002 54.047 52.037 0.012 0.000 0.607 19 A CB 0.388 19.397 19.000 0.016 0.000 0.847 19 A HN -0.388 7.777 8.150 0.025 0.000 0.445 20 K N -0.125 120.273 120.400 -0.003 0.000 2.624 20 K HA 0.198 4.512 4.320 -0.010 0.000 0.200 20 K C -0.538 176.052 176.600 -0.017 0.000 1.036 20 K CA -0.714 55.568 56.287 -0.009 0.000 1.029 20 K CB 0.213 32.711 32.500 -0.004 0.000 1.317 20 K HN -0.247 8.003 8.250 0.000 0.000 0.555 21 V N 0.579 120.476 119.914 -0.028 0.000 2.407 21 V HA -0.268 3.826 4.120 -0.043 0.000 0.248 21 V C 0.480 176.555 176.094 -0.032 0.000 1.055 21 V CA 2.357 64.632 62.300 -0.042 0.000 1.049 21 V CB 0.288 32.072 31.823 -0.066 0.000 0.662 21 V HN 0.288 8.460 8.190 -0.030 0.000 0.455 22 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 22 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 22 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 22 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 22 Q HN 0.000 8.252 8.270 -0.024 0.004 0.481