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 2bpa_1_3 DATA FIRST_RESID 2 DATA SEQUENCE KGKKRSGARP GRPQPLRGTK GKRKGARLWY VGGQQF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.001 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 G N 2.724 111.525 108.800 0.002 0.000 3.168 3 G HA2 -0.049 3.911 3.960 0.000 0.000 0.238 3 G HA3 -0.049 3.911 3.960 0.000 0.000 0.238 3 G C -0.006 174.895 174.900 0.002 0.000 1.256 3 G CA 0.601 45.702 45.100 0.002 0.000 0.872 3 G HN 0.767 nan 8.290 nan 0.000 0.609 4 K N -1.052 119.349 120.400 0.002 0.000 2.009 4 K HA 0.073 4.393 4.320 0.000 0.000 0.308 4 K C 0.046 176.647 176.600 0.001 0.000 1.515 4 K CA -0.548 55.740 56.287 0.001 0.000 0.759 4 K CB 0.001 32.502 32.500 0.001 0.000 3.345 4 K HN 0.480 nan 8.250 nan 0.000 1.101 5 K N 3.199 123.600 120.400 0.001 0.000 2.298 5 K HA 0.102 4.422 4.320 0.000 0.000 0.280 5 K C -0.257 176.344 176.600 0.002 0.000 1.032 5 K CA -0.317 55.971 56.287 0.001 0.000 0.958 5 K CB 0.624 33.125 32.500 0.001 0.000 0.978 5 K HN 0.252 nan 8.250 nan 0.000 0.472 6 R N 2.169 122.670 120.500 0.002 0.000 2.459 6 R HA 0.190 4.530 4.340 0.000 0.000 0.281 6 R C -0.365 175.936 176.300 0.002 0.000 1.050 6 R CA -0.527 55.574 56.100 0.002 0.000 1.055 6 R CB 1.226 31.527 30.300 0.002 0.000 1.045 6 R HN 0.545 nan 8.270 nan 0.000 0.495 7 S N 0.582 116.283 115.700 0.002 0.000 3.041 7 S HA 0.209 4.679 4.470 0.000 0.000 0.250 7 S C 0.719 175.320 174.600 0.002 0.000 0.898 7 S CA -0.001 58.200 58.200 0.002 0.000 1.100 7 S CB 0.079 63.280 63.200 0.002 0.000 1.149 7 S HN 0.849 nan 8.310 nan 0.000 0.540 8 G N 0.913 109.714 108.800 0.002 0.000 2.882 8 G HA2 0.227 4.187 3.960 0.000 0.000 0.206 8 G HA3 0.227 4.187 3.960 0.000 0.000 0.206 8 G C 0.906 175.807 174.900 0.002 0.000 1.155 8 G CA 0.409 45.510 45.100 0.002 0.000 0.800 8 G HN 0.620 nan 8.290 nan 0.000 0.524 9 A N 0.520 123.341 122.820 0.001 0.000 2.190 9 A HA 0.226 4.546 4.320 0.000 0.000 0.226 9 A C 1.218 178.803 177.584 0.001 0.000 1.402 9 A CA -0.346 51.692 52.037 0.001 0.000 1.288 9 A CB -0.549 18.452 19.000 0.001 0.000 0.833 9 A HN 0.310 nan 8.150 nan 0.000 0.564 10 R N 1.537 122.038 120.500 0.001 0.000 2.459 10 R HA 0.200 4.540 4.340 0.000 0.000 0.301 10 R C -2.319 173.982 176.300 0.001 0.000 1.286 10 R CA -1.423 54.678 56.100 0.001 0.000 1.046 10 R CB 0.003 30.304 30.300 0.002 0.000 1.071 10 R HN 0.174 nan 8.270 nan 0.000 0.512 11 P HA 0.130 nan 4.420 nan 0.000 0.259 11 P C -0.616 176.684 177.300 0.001 0.000 1.211 11 P CA 0.163 63.263 63.100 0.001 0.000 0.810 11 P CB 1.142 32.842 31.700 0.001 0.000 0.815 12 G N 1.839 110.639 108.800 0.001 0.000 2.411 12 G HA2 0.377 4.337 3.960 0.000 0.000 0.295 12 G HA3 0.377 4.337 3.960 0.000 0.000 0.295 12 G C -1.615 173.285 174.900 0.000 0.000 1.542 12 G CA -1.009 44.091 45.100 0.001 0.000 0.814 12 G HN 0.598 nan 8.290 nan 0.000 0.557 13 R N 0.806 121.306 120.500 0.000 0.000 2.459 13 R HA 0.611 4.951 4.340 0.000 0.000 0.281 13 R C -2.145 174.156 176.300 0.000 0.000 1.050 13 R CA -0.989 55.111 56.100 0.000 0.000 1.055 13 R CB 0.648 30.948 30.300 -0.000 0.000 1.045 13 R HN 0.278 nan 8.270 nan 0.000 0.495 14 P HA 0.027 nan 4.420 nan 0.000 0.269 14 P C -1.298 176.002 177.300 0.000 0.000 1.209 14 P CA -0.061 63.039 63.100 0.000 0.000 0.776 14 P CB 0.595 32.295 31.700 0.000 0.000 0.876 15 Q N 2.034 121.834 119.800 0.000 0.000 2.337 15 Q HA 0.426 4.766 4.340 0.000 0.000 0.266 15 Q C -2.251 173.749 176.000 0.000 0.000 1.023 15 Q CA -1.958 53.845 55.803 0.000 0.000 0.829 15 Q CB 0.961 29.699 28.738 0.001 0.000 1.306 15 Q HN 0.348 nan 8.270 nan 0.000 0.449 16 P HA -0.011 nan 4.420 nan 0.000 0.266 16 P C -1.096 176.204 177.300 0.000 0.000 1.195 16 P CA -0.443 62.657 63.100 -0.000 0.000 0.768 16 P CB 0.398 32.097 31.700 -0.001 0.000 0.838 17 L N 3.370 124.594 121.223 0.001 0.000 2.584 17 L HA 0.007 4.347 4.340 0.000 0.000 0.272 17 L C 1.351 178.222 176.870 0.001 0.000 1.195 17 L CA 1.006 55.847 54.840 0.002 0.000 0.920 17 L CB -0.476 41.584 42.059 0.002 0.000 1.173 17 L HN 0.354 nan 8.230 nan 0.000 0.489 18 R N 1.990 122.492 120.500 0.003 0.000 2.791 18 R HA 0.522 4.862 4.340 0.000 0.000 0.357 18 R C -0.437 175.866 176.300 0.005 0.000 1.173 18 R CA 0.149 56.251 56.100 0.003 0.000 1.060 18 R CB 0.197 30.498 30.300 0.002 0.000 1.406 18 R HN 0.816 nan 8.270 nan 0.000 0.580 19 G N -0.613 108.190 108.800 0.006 0.000 2.677 19 G HA2 -0.151 3.809 3.960 0.000 0.000 0.321 19 G HA3 -0.151 3.809 3.960 0.000 0.000 0.321 19 G C -0.113 174.795 174.900 0.013 0.000 1.449 19 G CA -0.442 44.663 45.100 0.010 0.000 1.064 19 G HN 0.015 nan 8.290 nan 0.000 0.627 20 T N 0.533 115.096 114.554 0.016 0.000 3.272 20 T HA 0.221 4.571 4.350 0.000 0.000 0.250 20 T C 0.800 175.517 174.700 0.029 0.000 1.082 20 T CA 0.725 62.837 62.100 0.020 0.000 0.968 20 T CB -0.483 68.395 68.868 0.017 0.000 1.015 20 T HN 0.550 nan 8.240 nan 0.000 0.563 21 K N 0.965 121.383 120.400 0.030 0.000 2.347 21 K HA 0.505 4.825 4.320 0.000 0.000 0.262 21 K C 1.384 178.001 176.600 0.028 0.000 1.052 21 K CA -0.317 55.993 56.287 0.037 0.000 0.946 21 K CB 0.202 32.729 32.500 0.045 0.000 1.220 21 K HN 0.269 nan 8.250 nan 0.000 0.450 22 G N 3.633 112.449 108.800 0.027 0.000 2.683 22 G HA2 -0.384 3.576 3.960 0.000 0.000 0.975 22 G HA3 -0.384 3.576 3.960 0.000 0.000 0.975 22 G C 0.603 175.512 174.900 0.015 0.000 1.210 22 G CA 1.377 46.489 45.100 0.020 0.000 0.846 22 G HN 0.735 nan 8.290 nan 0.000 0.739 23 K N -1.575 118.832 120.400 0.012 0.000 2.556 23 K HA 0.214 4.534 4.320 0.000 0.000 0.201 23 K C 0.949 177.553 176.600 0.008 0.000 1.423 23 K CA 0.419 56.712 56.287 0.010 0.000 1.010 23 K CB 0.594 33.098 32.500 0.008 0.000 1.409 23 K HN 0.582 nan 8.250 nan 0.000 0.538 24 R N 1.624 122.128 120.500 0.007 0.000 2.502 24 R HA 0.249 4.589 4.340 0.000 0.000 0.300 24 R C -1.086 175.215 176.300 0.003 0.000 0.984 24 R CA -0.744 55.358 56.100 0.004 0.000 0.882 24 R CB 1.098 31.400 30.300 0.002 0.000 1.180 24 R HN 0.038 nan 8.270 nan 0.000 0.444 25 K N 2.214 122.615 120.400 0.002 0.000 2.502 25 K HA 0.751 5.071 4.320 0.000 0.000 0.252 25 K C -0.516 176.077 176.600 -0.011 0.000 1.043 25 K CA -0.508 55.777 56.287 -0.003 0.000 0.999 25 K CB 1.812 34.312 32.500 0.000 0.000 1.343 25 K HN 0.610 nan 8.250 nan 0.000 0.513 26 G N -0.349 108.437 108.800 -0.022 0.000 3.551 26 G HA2 0.455 4.415 3.960 0.000 0.000 0.174 26 G HA3 0.455 4.415 3.960 0.000 0.000 0.174 26 G C -1.015 173.864 174.900 -0.035 0.000 1.280 26 G CA -0.177 44.908 45.100 -0.025 0.000 1.236 26 G HN 0.801 nan 8.290 nan 0.000 0.731 27 A N -0.149 122.644 122.820 -0.045 0.000 2.296 27 A HA 0.696 5.016 4.320 0.000 0.000 0.264 27 A C 0.593 178.120 177.584 -0.095 0.000 1.097 27 A CA -0.071 51.936 52.037 -0.049 0.000 0.811 27 A CB 0.390 19.369 19.000 -0.035 0.000 1.072 27 A HN 0.759 nan 8.150 nan 0.000 0.495 28 R N -0.201 120.243 120.500 -0.094 0.000 2.537 28 R HA 0.310 4.650 4.340 0.000 0.000 0.280 28 R C -0.068 176.032 176.300 -0.334 0.000 1.058 28 R CA 0.495 56.472 56.100 -0.205 0.000 1.057 28 R CB -0.069 30.122 30.300 -0.182 0.000 0.973 28 R HN 0.646 nan 8.270 nan 0.000 0.438 29 L N 2.498 123.365 121.223 -0.593 0.000 2.609 29 L HA 0.325 4.666 4.340 0.000 0.000 0.230 29 L C -0.205 175.954 176.870 -1.186 0.000 1.064 29 L CA -0.189 54.070 54.840 -0.969 0.000 0.873 29 L CB 0.162 41.365 42.059 -1.427 0.000 1.139 29 L HN 0.592 nan 8.230 nan 0.000 0.490 30 W N -0.799 120.290 121.300 -0.351 0.000 2.573 30 W HA 0.495 5.155 4.660 0.000 0.000 0.326 30 W C -1.157 175.007 176.519 -0.592 0.000 1.049 30 W CA -0.611 56.552 57.345 -0.303 0.000 1.220 30 W CB 0.831 30.201 29.460 -0.151 0.000 1.373 30 W HN -0.210 nan 8.180 nan 0.000 0.507 31 Y N 2.094 122.513 120.300 0.197 0.000 2.327 31 Y HA 0.410 4.960 4.550 0.000 0.000 0.325 31 Y C 0.219 176.181 175.900 0.104 0.000 0.999 31 Y CA -1.031 57.130 58.100 0.103 0.000 1.195 31 Y CB 1.634 40.125 38.460 0.051 0.000 1.132 31 Y HN 0.283 nan 8.280 nan 0.000 0.455 32 V N 1.796 121.819 119.914 0.182 0.000 3.346 32 V HA 0.302 4.422 4.120 0.000 0.000 0.309 32 V C 1.196 177.338 176.094 0.081 0.000 1.457 32 V CA 0.854 63.219 62.300 0.109 0.000 1.069 32 V CB 0.551 32.415 31.823 0.068 0.000 0.944 32 V HN 1.124 nan 8.190 nan 0.000 0.449 33 G N -0.465 108.393 108.800 0.097 0.000 2.195 33 G HA2 0.072 4.032 3.960 0.000 0.000 0.224 33 G HA3 0.072 4.032 3.960 0.000 0.000 0.224 33 G C 0.576 175.502 174.900 0.043 0.000 0.990 33 G CA -0.131 45.006 45.100 0.061 0.000 0.639 33 G HN 1.499 nan 8.290 nan 0.000 0.514 34 G N -1.024 107.799 108.800 0.038 0.000 2.344 34 G HA2 0.567 4.527 3.960 0.000 0.000 0.282 34 G HA3 0.567 4.527 3.960 0.000 0.000 0.282 34 G C -0.620 174.262 174.900 -0.031 0.000 1.281 34 G CA 0.512 45.615 45.100 0.005 0.000 0.877 34 G HN 1.176 nan 8.290 nan 0.000 0.494 35 Q N -0.125 119.627 119.800 -0.081 0.000 2.327 35 Q HA 0.589 4.929 4.340 0.000 0.000 0.254 35 Q C -0.673 175.212 176.000 -0.193 0.000 0.952 35 Q CA 0.116 55.823 55.803 -0.160 0.000 0.884 35 Q CB 1.192 29.797 28.738 -0.222 0.000 1.224 35 Q HN 0.545 nan 8.270 nan 0.000 0.422 36 Q N 3.411 123.087 119.800 -0.208 0.000 2.269 36 Q HA 0.275 4.615 4.340 0.000 0.000 0.263 36 Q C -1.486 174.440 176.000 -0.123 0.000 0.983 36 Q CA -0.587 55.131 55.803 -0.141 0.000 0.777 36 Q CB 1.041 29.745 28.738 -0.057 0.000 1.273 36 Q HN 0.664 nan 8.270 nan 0.000 0.440 37 F N 0.000 119.948 119.950 -0.004 0.000 2.286 37 F HA 0.000 4.527 4.527 0.000 0.000 0.279 37 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 37 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 37 F HN 0.000 nan 8.300 nan 0.000 0.574