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 1bkt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGINVKcKHS GQcLKPcKDA GMRFGKcING KcDcTPK 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 V HA 0.000 4.138 4.120 0.030 0.000 0.244 1 V C 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.835 31.823 0.019 0.000 1.184 2 G N -1.437 107.374 108.800 0.018 0.000 2.638 2 G HA2 -0.253 3.840 3.960 0.016 0.000 0.227 2 G HA3 -0.253 3.713 3.960 0.011 0.000 0.227 2 G C -0.651 174.256 174.900 0.012 0.000 1.096 2 G CA 1.199 46.307 45.100 0.014 0.000 0.866 2 G HN -0.370 8.142 8.290 0.018 -0.211 0.493 3 I N -0.381 120.195 120.570 0.010 0.000 5.247 3 I HA 0.132 4.306 4.170 0.007 0.000 0.240 3 I C -0.795 175.325 176.117 0.005 0.000 0.809 3 I CA -0.756 60.548 61.300 0.007 0.000 2.363 3 I CB 1.027 39.032 38.000 0.008 0.000 1.461 3 I HN -0.616 7.601 8.210 0.010 0.000 0.496 4 N N -0.646 118.056 118.700 0.004 0.000 2.537 4 N HA 0.076 4.817 4.740 0.002 0.000 0.239 4 N C -2.273 173.237 175.510 0.001 0.000 1.402 4 N CA 0.224 53.275 53.050 0.002 0.000 1.311 4 N CB 0.432 38.919 38.487 0.001 0.000 1.386 4 N HN 0.061 8.444 8.380 0.004 0.000 0.561 5 V N 0.166 120.080 119.914 0.001 0.000 3.040 5 V HA 0.229 4.348 4.120 -0.002 0.000 0.312 5 V C -1.753 174.339 176.094 -0.003 0.000 1.115 5 V CA -1.626 60.674 62.300 -0.001 0.000 0.998 5 V CB 3.879 35.703 31.823 0.002 0.000 1.042 5 V HN -0.726 7.466 8.190 0.003 0.000 0.433 6 K N 3.811 124.207 120.400 -0.007 0.000 2.213 6 K HA 0.432 4.859 4.320 -0.013 -0.115 0.270 6 K C -0.562 176.026 176.600 -0.020 0.000 1.002 6 K CA -1.215 55.064 56.287 -0.014 0.000 0.868 6 K CB 0.400 32.891 32.500 -0.016 0.000 1.093 6 K HN 0.113 8.359 8.250 -0.007 0.000 0.454 7 c N 4.313 122.896 118.600 -0.028 0.000 2.505 7 c HA 0.454 5.002 4.570 -0.038 0.000 0.358 7 c C -0.492 173.541 174.090 -0.096 0.000 1.226 7 c CA -3.152 53.151 56.329 -0.043 0.000 1.900 7 c CB 3.586 46.084 42.510 -0.019 0.000 2.306 7 c HN 0.683 8.800 8.230 -0.025 0.099 0.512 8 K N -1.547 118.751 120.400 -0.171 0.000 2.380 8 K HA 0.097 4.245 4.320 -0.287 0.000 0.200 8 K C -0.769 175.477 176.600 -0.590 0.000 1.201 8 K CA 0.856 56.903 56.287 -0.400 0.000 0.916 8 K CB 0.570 32.768 32.500 -0.504 0.000 1.187 8 K HN 0.211 8.386 8.250 -0.125 0.000 0.498 9 H N -1.854 117.222 119.070 0.010 0.000 2.869 9 H HA 0.332 4.894 4.556 0.010 0.000 0.342 9 H C -0.432 174.906 175.328 0.017 0.000 1.250 9 H CA -1.803 54.252 56.048 0.012 0.000 1.217 9 H CB 2.293 32.063 29.762 0.012 0.000 1.917 9 H HN -0.603 7.595 8.280 -0.136 0.000 0.586 10 S N -1.104 114.693 115.700 0.162 0.000 2.763 10 S HA 0.070 4.587 4.470 0.079 0.000 0.237 10 S C -0.370 174.290 174.600 0.099 0.000 0.966 10 S CA 0.997 59.255 58.200 0.097 0.000 1.017 10 S CB -0.002 63.240 63.200 0.070 0.000 0.780 10 S HN 0.249 8.674 8.310 0.191 0.000 0.476 11 G N -0.866 108.003 108.800 0.115 0.000 2.906 11 G HA2 0.029 4.040 3.960 0.085 0.000 0.200 11 G HA3 0.029 4.043 3.960 0.090 0.000 0.200 11 G C 0.229 175.177 174.900 0.081 0.000 1.101 11 G CA -0.181 44.974 45.100 0.092 0.000 0.760 11 G HN -0.023 8.208 8.290 0.154 0.151 0.694 12 Q N -0.256 119.601 119.800 0.095 0.000 2.308 12 Q HA -0.274 4.100 4.340 0.056 0.000 0.209 12 Q C 0.550 176.574 176.000 0.039 0.000 0.985 12 Q CA 2.773 58.612 55.803 0.060 0.000 0.881 12 Q CB -0.305 28.458 28.738 0.042 0.000 0.917 12 Q HN -0.233 8.122 8.270 0.141 0.000 0.443 13 c N -1.871 116.757 118.600 0.047 0.000 2.525 13 c HA -0.133 4.454 4.570 0.028 0.000 0.291 13 c C 1.307 175.424 174.090 0.046 0.000 1.351 13 c CA 0.723 57.076 56.329 0.040 0.000 1.771 13 c CB -0.770 41.765 42.510 0.042 0.000 2.177 13 c HN -0.285 8.000 8.230 0.063 -0.018 0.510 14 L N 0.983 122.243 121.223 0.062 0.000 2.042 14 L HA -0.442 3.926 4.340 0.077 0.018 0.210 14 L C 1.424 178.310 176.870 0.028 0.000 1.076 14 L CA 3.729 58.609 54.840 0.066 0.000 0.749 14 L CB 0.044 42.160 42.059 0.096 0.000 0.893 14 L HN -0.163 8.012 8.230 0.071 0.098 0.432 15 K N -1.782 118.634 120.400 0.026 0.000 1.985 15 K HA -0.214 4.106 4.320 0.001 0.000 0.210 15 K C 0.240 176.841 176.600 0.002 0.000 1.047 15 K CA 3.926 60.218 56.287 0.010 0.000 0.932 15 K CB -2.997 29.513 32.500 0.017 0.000 0.716 15 K HN -0.074 8.198 8.250 0.036 0.000 0.439 16 P HA -0.030 4.390 4.420 -0.001 0.000 0.219 16 P C 1.694 178.994 177.300 -0.000 0.000 1.150 16 P CA 2.300 65.402 63.100 0.003 0.000 0.814 16 P CB -0.346 31.358 31.700 0.006 0.000 0.787 17 c N -1.142 117.461 118.600 0.005 0.000 2.413 17 c HA -0.320 4.253 4.570 0.005 0.000 0.278 17 c C 2.919 176.998 174.090 -0.019 0.000 1.224 17 c CA 4.218 60.549 56.329 0.003 0.000 1.732 17 c CB -1.687 40.836 42.510 0.021 0.000 2.050 17 c HN 0.162 8.400 8.230 0.013 0.000 0.463 18 K N 0.899 121.278 120.400 -0.035 0.000 2.001 18 K HA -0.312 4.077 4.320 -0.089 -0.122 0.214 18 K C 2.630 179.203 176.600 -0.045 0.000 1.050 18 K CA 2.334 58.581 56.287 -0.066 0.000 0.934 18 K CB -0.626 31.824 32.500 -0.084 0.000 0.718 18 K HN -0.119 8.116 8.250 -0.026 0.000 0.443 19 D N -1.494 118.888 120.400 -0.030 0.000 2.265 19 D HA -0.203 4.422 4.640 -0.025 0.000 0.208 19 D C 0.996 177.285 176.300 -0.017 0.000 0.977 19 D CA 2.616 56.603 54.000 -0.022 0.000 0.871 19 D CB -0.021 40.771 40.800 -0.014 0.000 0.925 19 D HN -0.218 8.136 8.370 -0.027 0.000 0.485 20 A N -2.939 119.872 122.820 -0.016 0.000 2.308 20 A HA 0.090 4.405 4.320 -0.010 0.000 0.217 20 A C -0.412 177.164 177.584 -0.014 0.000 1.216 20 A CA 0.146 52.177 52.037 -0.011 0.000 0.864 20 A CB 1.040 20.037 19.000 -0.006 0.000 0.902 20 A HN -0.263 7.619 8.150 -0.017 0.258 0.499 21 G N -2.252 106.535 108.800 -0.021 0.000 2.237 21 G HA2 -0.202 3.740 3.960 -0.030 0.000 0.153 21 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.153 21 G C -1.472 173.412 174.900 -0.027 0.000 1.039 21 G CA -0.360 44.726 45.100 -0.024 0.000 0.719 21 G HN -0.199 7.878 8.290 -0.027 0.197 0.491 22 M N -1.881 117.695 119.600 -0.039 0.000 2.752 22 M HA 0.350 4.814 4.480 -0.027 0.000 0.285 22 M C -0.079 176.157 176.300 -0.107 0.000 1.140 22 M CA -1.866 53.409 55.300 -0.041 0.000 0.767 22 M CB 1.866 34.458 32.600 -0.013 0.000 1.736 22 M HN -0.473 7.608 8.290 -0.045 0.182 0.452 23 R N -1.414 119.001 120.500 -0.142 0.000 2.086 23 R HA 0.093 4.179 4.340 -0.424 0.000 0.194 23 R C -0.235 175.690 176.300 -0.624 0.000 1.312 23 R CA 1.269 57.104 56.100 -0.443 0.000 1.145 23 R CB 1.859 31.882 30.300 -0.462 0.000 1.050 23 R HN 0.406 8.646 8.270 -0.050 0.000 0.479 24 F N -5.235 114.718 119.950 0.005 0.000 2.712 24 F HA 0.193 4.725 4.527 0.007 0.000 0.367 24 F C -0.717 175.088 175.800 0.008 0.000 1.132 24 F CA -1.585 56.419 58.000 0.007 0.000 1.066 24 F CB 2.406 41.410 39.000 0.007 0.000 1.416 24 F HN -1.025 7.379 8.300 0.173 0.000 0.515 25 G N -1.719 107.221 108.800 0.233 0.000 2.519 25 G HA2 0.468 4.621 3.960 0.109 0.000 0.307 25 G HA3 0.468 4.507 3.960 0.100 -0.018 0.307 25 G C -2.410 172.552 174.900 0.103 0.000 1.266 25 G CA -0.804 44.372 45.100 0.128 0.000 0.970 25 G HN -0.081 8.379 8.290 0.284 0.000 0.481 26 K N 0.990 121.432 120.400 0.070 0.000 2.525 26 K HA 0.394 4.745 4.320 0.050 0.000 0.254 26 K C -2.324 174.299 176.600 0.037 0.000 0.934 26 K CA -1.488 54.828 56.287 0.048 0.000 0.802 26 K CB 3.670 36.191 32.500 0.035 0.000 1.295 26 K HN 0.482 8.769 8.250 0.063 0.000 0.433 27 c N 6.776 125.395 118.600 0.033 0.000 2.350 27 c HA 0.496 5.200 4.570 0.015 -0.125 0.348 27 c C -0.607 173.490 174.090 0.012 0.000 1.260 27 c CA -0.971 55.368 56.329 0.018 0.000 1.966 27 c CB 0.033 42.548 42.510 0.009 0.000 2.380 27 c HN 0.113 8.366 8.230 0.039 0.000 0.535 28 I N 5.996 126.569 120.570 0.006 0.000 4.412 28 I HA 0.082 4.256 4.170 0.006 0.000 0.236 28 I C 0.634 176.751 176.117 -0.001 0.000 1.046 28 I CA 0.596 61.898 61.300 0.004 0.000 1.677 28 I CB 0.490 38.493 38.000 0.005 0.000 1.542 28 I HN 0.817 9.030 8.210 0.004 0.000 0.459 29 N N -0.155 118.544 118.700 -0.003 0.000 2.389 29 N HA 0.083 4.820 4.740 -0.005 0.000 0.260 29 N C 0.509 176.013 175.510 -0.010 0.000 1.191 29 N CA -0.773 52.274 53.050 -0.005 0.000 0.885 29 N CB -0.385 38.100 38.487 -0.003 0.000 1.162 29 N HN 0.062 8.441 8.380 -0.001 0.000 0.512 30 G N -1.792 106.999 108.800 -0.015 0.000 2.254 30 G HA2 -0.380 3.559 3.960 -0.034 0.000 0.225 30 G HA3 -0.380 3.567 3.960 -0.021 0.000 0.225 30 G C -1.132 173.756 174.900 -0.020 0.000 1.003 30 G CA -0.235 44.851 45.100 -0.023 0.000 0.622 30 G HN 0.315 8.515 8.290 -0.014 0.082 0.507 31 K N 0.675 121.068 120.400 -0.011 0.000 2.132 31 K HA 0.578 5.014 4.320 -0.008 -0.121 0.241 31 K C -1.664 174.936 176.600 -0.001 0.000 1.000 31 K CA -1.672 54.611 56.287 -0.006 0.000 0.911 31 K CB 3.113 35.611 32.500 -0.003 0.000 1.093 31 K HN -0.723 7.598 8.250 -0.009 -0.076 0.460 32 c N 0.581 119.183 118.600 0.003 0.000 2.459 32 c HA 0.319 5.002 4.570 0.014 -0.106 0.374 32 c C -1.065 173.034 174.090 0.016 0.000 1.241 32 c CA -0.868 55.468 56.329 0.012 0.000 2.352 32 c CB 0.467 42.986 42.510 0.014 0.000 2.490 32 c HN 0.218 8.449 8.230 0.002 0.000 0.583 33 D N 3.336 123.750 120.400 0.024 0.000 2.819 33 D HA 0.296 5.057 4.640 0.023 -0.107 0.232 33 D C -2.409 173.917 176.300 0.042 0.000 1.160 33 D CA -0.696 53.320 54.000 0.027 0.000 0.858 33 D CB 4.020 44.835 40.800 0.024 0.000 1.610 33 D HN 0.208 8.595 8.370 0.029 0.000 0.481 34 c N 1.060 119.688 118.600 0.046 0.000 2.505 34 c HA 0.626 5.379 4.570 0.086 -0.132 0.358 34 c C 0.004 174.148 174.090 0.089 0.000 1.226 34 c CA -2.054 54.317 56.329 0.070 0.000 1.900 34 c CB 3.831 46.372 42.510 0.051 0.000 2.306 34 c HN 0.260 8.469 8.230 0.037 0.044 0.512 35 T N 2.781 117.426 114.554 0.151 0.000 3.438 35 T HA 0.451 4.870 4.350 0.116 0.000 0.244 35 T C -2.336 172.496 174.700 0.221 0.000 1.269 35 T CA -1.649 60.565 62.100 0.190 0.000 1.371 35 T CB -0.641 68.373 68.868 0.243 0.000 1.002 35 T HN 0.260 8.509 8.240 0.181 0.099 0.637 36 P HA 0.009 4.549 4.420 0.046 -0.092 0.274 36 P C -0.927 176.420 177.300 0.078 0.000 1.260 36 P CA -0.968 62.174 63.100 0.070 0.000 0.793 36 P CB 0.498 32.220 31.700 0.037 0.000 1.048 37 K N 0.000 120.426 120.400 0.043 0.000 2.780 37 K HA 0.000 4.350 4.320 0.049 0.000 0.191 37 K CA 0.000 56.312 56.287 0.041 0.000 0.838 37 K CB 0.000 32.510 32.500 0.017 0.000 1.064 37 K HN 0.000 8.261 8.250 0.018 0.000 0.543