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 2b66_1_6 DATA FIRST_RESID 2 DATA SEQUENCE AKDGPRIIVK MESSAGTGFY YTTTKNRRNT QAKLELKKYD PVAKKHVVFR DATA SEQUENCE EKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 K N 1.450 121.844 120.400 -0.011 0.000 1.948 3 K HA 0.057 4.377 4.320 -0.000 0.000 0.231 3 K C -1.046 175.547 176.600 -0.011 0.000 1.136 3 K CA 0.244 56.525 56.287 -0.010 0.000 1.185 3 K CB -1.006 31.489 32.500 -0.008 0.000 1.090 3 K HN 0.473 nan 8.250 nan 0.000 0.302 4 D N 2.649 123.041 120.400 -0.012 0.000 2.359 4 D HA 0.040 4.680 4.640 -0.000 0.000 0.273 4 D C 0.352 176.645 176.300 -0.011 0.000 1.362 4 D CA 0.448 54.439 54.000 -0.013 0.000 1.010 4 D CB 0.821 41.613 40.800 -0.015 0.000 1.090 4 D HN 0.494 nan 8.370 nan 0.000 0.521 5 G N 2.651 111.445 108.800 -0.011 0.000 3.205 5 G HA2 0.317 4.277 3.960 -0.000 0.000 0.343 5 G HA3 0.317 4.277 3.960 -0.000 0.000 0.343 5 G C -1.978 172.916 174.900 -0.009 0.000 1.305 5 G CA -1.571 43.524 45.100 -0.009 0.000 1.120 5 G HN 0.095 nan 8.290 nan 0.000 0.472 6 P HA -0.151 nan 4.420 nan 0.000 0.286 6 P C 0.343 177.639 177.300 -0.007 0.000 1.402 6 P CA 0.710 63.804 63.100 -0.009 0.000 0.755 6 P CB -0.284 31.411 31.700 -0.008 0.000 1.377 7 R N 0.665 121.160 120.500 -0.007 0.000 2.215 7 R HA 0.203 4.543 4.340 -0.000 0.000 0.336 7 R C 1.083 177.379 176.300 -0.006 0.000 0.996 7 R CA -0.860 55.236 56.100 -0.006 0.000 0.847 7 R CB 0.325 30.621 30.300 -0.006 0.000 1.127 7 R HN -0.083 nan 8.270 nan 0.000 0.465 8 I N 1.649 122.216 120.570 -0.006 0.000 2.989 8 I HA -0.327 3.843 4.170 -0.000 0.000 0.290 8 I C 0.372 176.485 176.117 -0.006 0.000 1.020 8 I CA 1.232 62.529 61.300 -0.005 0.000 1.589 8 I CB -1.376 36.622 38.000 -0.004 0.000 1.213 8 I HN 0.646 nan 8.210 nan 0.000 0.495 9 I N 2.076 122.641 120.570 -0.007 0.000 2.330 9 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 9 I C -0.076 176.034 176.117 -0.012 0.000 1.025 9 I CA -0.261 61.034 61.300 -0.009 0.000 1.197 9 I CB 1.296 39.291 38.000 -0.008 0.000 1.358 9 I HN -0.249 nan 8.210 nan 0.000 0.467 10 V N 6.586 126.492 119.914 -0.014 0.000 2.612 10 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 10 V C -0.059 176.021 176.094 -0.022 0.000 1.059 10 V CA -1.174 61.115 62.300 -0.018 0.000 0.886 10 V CB 2.089 33.902 31.823 -0.017 0.000 1.007 10 V HN 0.503 nan 8.190 nan 0.000 0.426 11 K N 4.747 125.130 120.400 -0.027 0.000 2.249 11 K HA 0.735 5.055 4.320 -0.000 0.000 0.280 11 K C -0.674 175.899 176.600 -0.046 0.000 1.033 11 K CA -0.426 55.841 56.287 -0.034 0.000 0.946 11 K CB 1.008 33.487 32.500 -0.036 0.000 1.005 11 K HN 0.479 nan 8.250 nan 0.000 0.469 12 M N 1.448 121.018 119.600 -0.050 0.000 2.813 12 M HA 0.297 4.777 4.480 -0.000 0.000 0.270 12 M C -0.872 175.384 176.300 -0.073 0.000 1.267 12 M CA -0.611 54.651 55.300 -0.064 0.000 0.822 12 M CB 2.158 34.731 32.600 -0.045 0.000 1.671 12 M HN 0.493 nan 8.290 nan 0.000 0.468 13 E N 0.629 120.776 120.200 -0.089 0.000 2.646 13 E HA 0.800 5.150 4.350 -0.000 0.000 0.181 13 E C -1.192 175.408 176.600 -0.000 0.000 0.715 13 E CA -0.458 55.900 56.400 -0.071 0.000 1.031 13 E CB 1.135 30.733 29.700 -0.169 0.000 1.878 13 E HN 0.627 nan 8.360 nan 0.000 0.370 14 S N -1.091 114.674 115.700 0.107 0.000 2.605 14 S HA 0.395 4.865 4.470 -0.000 0.000 0.324 14 S C -0.815 174.003 174.600 0.365 0.000 0.978 14 S CA -0.891 57.424 58.200 0.191 0.000 0.864 14 S CB 0.547 63.829 63.200 0.137 0.000 1.095 14 S HN 0.205 nan 8.310 nan 0.000 0.460 15 S N 1.281 117.167 115.700 0.309 0.000 2.617 15 S HA 0.665 5.135 4.470 -0.000 0.000 0.259 15 S C 0.807 175.430 174.600 0.038 0.000 1.301 15 S CA -0.019 58.291 58.200 0.183 0.000 0.984 15 S CB 0.688 63.925 63.200 0.062 0.000 0.954 15 S HN 1.538 nan 8.310 nan 0.000 0.572 16 A N 0.668 123.377 122.820 -0.185 0.000 3.257 16 A HA 0.573 4.893 4.320 -0.000 0.000 0.308 16 A C 1.273 178.530 177.584 -0.545 0.000 1.175 16 A CA -0.079 51.512 52.037 -0.744 0.000 1.018 16 A CB -1.157 17.750 19.000 -0.156 0.000 1.088 16 A HN 1.383 nan 8.150 nan 0.000 0.567 17 G N -0.288 108.252 108.800 -0.432 0.000 2.262 17 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.269 17 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.269 17 G C 0.969 175.774 174.900 -0.159 0.000 0.984 17 G CA 1.793 46.747 45.100 -0.242 0.000 0.649 17 G HN 1.906 nan 8.290 nan 0.000 0.548 18 T N -4.022 110.431 114.554 -0.168 0.000 5.283 18 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 18 T C 2.606 177.278 174.700 -0.047 0.000 2.220 18 T CA 1.620 63.662 62.100 -0.097 0.000 3.809 18 T CB -1.622 67.221 68.868 -0.041 0.000 0.169 18 T HN 2.004 nan 8.240 nan 0.000 0.539 19 G N 0.410 109.154 108.800 -0.093 0.000 4.388 19 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 19 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 19 G C 0.859 175.740 174.900 -0.032 0.000 1.030 19 G CA 1.917 46.980 45.100 -0.063 0.000 0.629 19 G HN 1.146 nan 8.290 nan 0.000 0.800 20 F N -3.346 116.428 119.950 -0.293 0.000 2.185 20 F HA -0.123 4.404 4.527 -0.000 0.000 0.318 20 F C 1.161 176.712 175.800 -0.414 0.000 0.859 20 F CA 0.300 58.101 58.000 -0.332 0.000 0.912 20 F CB -0.900 37.864 39.000 -0.393 0.000 4.133 20 F HN 0.129 nan 8.300 nan 0.000 0.137 21 Y N 0.123 120.304 120.300 -0.197 0.000 2.904 21 Y HA 0.582 5.132 4.550 0.000 0.000 0.496 21 Y C 0.698 176.208 175.900 -0.649 0.000 1.469 21 Y CA 0.235 57.893 58.100 -0.736 0.000 2.106 21 Y CB -0.792 37.475 38.460 -0.320 0.000 1.782 21 Y HN 0.336 nan 8.280 nan 0.000 0.670 22 Y N -1.346 119.255 120.300 0.501 0.000 3.253 22 Y HA 0.695 5.245 4.550 -0.000 0.000 0.267 22 Y C -0.576 175.440 175.900 0.193 0.000 2.071 22 Y CA -0.583 57.669 58.100 0.253 0.000 0.845 22 Y CB 0.599 39.130 38.460 0.119 0.000 1.446 22 Y HN 0.614 nan 8.280 nan 0.000 0.587 23 T N -1.799 112.915 114.554 0.267 0.000 3.233 23 T HA 0.247 4.597 4.350 -0.000 0.000 0.400 23 T C -0.747 173.941 174.700 -0.020 0.000 1.740 23 T CA -0.742 61.397 62.100 0.064 0.000 1.060 23 T CB -0.191 68.622 68.868 -0.092 0.000 1.720 23 T HN 0.887 nan 8.240 nan 0.000 0.485 24 T N 0.005 114.548 114.554 -0.017 0.000 2.856 24 T HA 0.617 4.967 4.350 -0.000 0.000 0.306 24 T C 0.357 175.027 174.700 -0.049 0.000 1.062 24 T CA 0.324 62.408 62.100 -0.026 0.000 1.083 24 T CB 0.637 69.500 68.868 -0.008 0.000 0.984 24 T HN 2.288 nan 8.240 nan 0.000 0.542 25 T N -0.919 113.611 114.554 -0.040 0.000 3.559 25 T HA 0.402 4.752 4.350 -0.000 0.000 0.391 25 T C -1.408 173.274 174.700 -0.031 0.000 1.522 25 T CA -1.241 60.836 62.100 -0.039 0.000 1.159 25 T CB 0.769 69.605 68.868 -0.053 0.000 1.384 25 T HN 0.840 nan 8.240 nan 0.000 0.475 26 K N 2.476 122.863 120.400 -0.021 0.000 2.208 26 K HA 0.795 5.115 4.320 -0.000 0.000 0.247 26 K C -0.454 176.137 176.600 -0.014 0.000 0.953 26 K CA -1.130 55.146 56.287 -0.018 0.000 0.837 26 K CB 1.281 33.773 32.500 -0.013 0.000 1.131 26 K HN 0.674 nan 8.250 nan 0.000 0.431 27 N N 1.482 120.174 118.700 -0.014 0.000 2.972 27 N HA 0.393 5.133 4.740 -0.000 0.000 0.262 27 N C -1.460 174.045 175.510 -0.008 0.000 1.478 27 N CA -0.940 52.104 53.050 -0.010 0.000 0.841 27 N CB 1.728 40.207 38.487 -0.013 0.000 1.512 27 N HN 0.557 nan 8.380 nan 0.000 0.548 28 R N 0.081 120.577 120.500 -0.006 0.000 2.659 28 R HA 0.293 4.633 4.340 -0.000 0.000 0.290 28 R C 0.664 176.962 176.300 -0.003 0.000 1.253 28 R CA -0.643 55.454 56.100 -0.005 0.000 1.010 28 R CB 1.395 31.693 30.300 -0.003 0.000 1.236 28 R HN 0.717 nan 8.270 nan 0.000 0.413 29 R N 3.161 123.658 120.500 -0.004 0.000 2.133 29 R HA -0.371 3.969 4.340 -0.000 0.000 0.245 29 R C 0.915 177.215 176.300 -0.001 0.000 1.137 29 R CA 2.330 58.428 56.100 -0.003 0.000 0.947 29 R CB -0.837 29.461 30.300 -0.004 0.000 0.865 29 R HN 0.825 nan 8.270 nan 0.000 0.437 30 N N 1.037 119.736 118.700 -0.002 0.000 1.972 30 N HA -0.292 4.448 4.740 -0.000 0.000 0.131 30 N C 0.247 175.758 175.510 0.001 0.000 0.187 30 N CA 3.417 56.467 53.050 -0.000 0.000 1.494 30 N CB -1.243 37.244 38.487 -0.000 0.000 1.036 30 N HN 0.789 nan 8.380 nan 0.000 0.738 31 T N -4.006 110.549 114.554 0.002 0.000 2.883 31 T HA 0.535 4.885 4.350 -0.000 0.000 0.284 31 T C -0.739 173.963 174.700 0.003 0.000 1.041 31 T CA -0.091 62.011 62.100 0.003 0.000 1.007 31 T CB 1.082 69.952 68.868 0.004 0.000 1.220 31 T HN 0.424 nan 8.240 nan 0.000 0.552 32 Q N 0.426 120.229 119.800 0.004 0.000 2.473 32 Q HA -0.187 4.153 4.340 -0.000 0.000 0.226 32 Q C 1.005 177.008 176.000 0.004 0.000 1.287 32 Q CA 0.150 55.956 55.803 0.006 0.000 0.795 32 Q CB -1.118 27.625 28.738 0.008 0.000 0.896 32 Q HN 0.905 nan 8.270 nan 0.000 0.306 33 A N 4.594 127.416 122.820 0.003 0.000 2.243 33 A HA -0.153 4.167 4.320 -0.000 0.000 0.195 33 A C 1.297 178.882 177.584 0.002 0.000 1.405 33 A CA 1.343 53.381 52.037 0.001 0.000 0.651 33 A CB -0.316 18.684 19.000 0.000 0.000 1.010 33 A HN 0.783 nan 8.150 nan 0.000 0.506 34 K N 0.680 121.082 120.400 0.003 0.000 2.809 34 K HA 0.057 4.377 4.320 -0.000 0.000 0.224 34 K C -0.779 175.825 176.600 0.008 0.000 0.946 34 K CA 0.283 56.572 56.287 0.004 0.000 1.059 34 K CB -1.123 31.379 32.500 0.003 0.000 0.877 34 K HN 0.392 nan 8.250 nan 0.000 0.478 35 L N 1.340 122.568 121.223 0.009 0.000 2.295 35 L HA 0.409 4.749 4.340 -0.000 0.000 0.285 35 L C -0.821 176.058 176.870 0.016 0.000 1.035 35 L CA -0.679 54.169 54.840 0.013 0.000 0.806 35 L CB 1.139 43.206 42.059 0.012 0.000 1.214 35 L HN 0.247 nan 8.230 nan 0.000 0.426 36 E N 4.760 124.974 120.200 0.023 0.000 2.865 36 E HA 0.352 4.702 4.350 -0.000 0.000 0.320 36 E C -1.679 174.948 176.600 0.045 0.000 1.098 36 E CA -0.132 56.285 56.400 0.028 0.000 0.632 36 E CB 0.807 30.519 29.700 0.020 0.000 1.272 36 E HN 0.412 nan 8.360 nan 0.000 0.434 37 L N 2.197 123.454 121.223 0.057 0.000 2.466 37 L HA 0.692 5.032 4.340 -0.000 0.000 0.258 37 L C -1.087 175.848 176.870 0.108 0.000 0.973 37 L CA -0.733 54.158 54.840 0.085 0.000 0.826 37 L CB 2.234 44.336 42.059 0.072 0.000 1.372 37 L HN 0.364 nan 8.230 nan 0.000 0.409 38 K N 1.962 122.464 120.400 0.171 0.000 2.774 38 K HA 0.316 4.636 4.320 -0.000 0.000 0.283 38 K C -1.776 175.036 176.600 0.353 0.000 1.050 38 K CA -1.073 55.331 56.287 0.194 0.000 0.872 38 K CB 2.228 34.805 32.500 0.128 0.000 1.434 38 K HN 0.379 nan 8.250 nan 0.000 0.372 39 K N 0.762 121.375 120.400 0.354 0.000 2.090 39 K HA 0.511 4.831 4.320 -0.000 0.000 0.249 39 K C -0.640 176.012 176.600 0.088 0.000 0.995 39 K CA -0.561 56.081 56.287 0.591 0.000 0.914 39 K CB 0.676 33.429 32.500 0.422 0.000 1.057 39 K HN 0.417 nan 8.250 nan 0.000 0.462 40 Y N -0.042 119.844 120.300 -0.691 0.000 2.073 40 Y HA 0.064 4.614 4.550 -0.000 0.000 0.086 40 Y C -1.286 174.526 175.900 -0.147 0.000 1.524 40 Y CA -0.401 57.203 58.100 -0.827 0.000 1.645 40 Y CB 0.870 38.428 38.460 -1.504 0.000 1.250 40 Y HN 0.798 nan 8.280 nan 0.000 0.205 41 D N -0.550 119.980 120.400 0.217 0.000 2.508 41 D HA 0.189 4.829 4.640 -0.000 0.000 0.162 41 D C -3.283 173.156 176.300 0.231 0.000 1.175 41 D CA -0.991 53.162 54.000 0.254 0.000 1.295 41 D CB 0.517 41.285 40.800 -0.052 0.000 1.603 41 D HN -0.031 nan 8.370 nan 0.000 0.645 42 P HA 0.033 nan 4.420 nan 0.000 0.272 42 P C 1.408 178.645 177.300 -0.105 0.000 1.240 42 P CA -0.589 62.498 63.100 -0.021 0.000 0.791 42 P CB 1.197 32.842 31.700 -0.092 0.000 0.978 43 V N 0.107 119.851 119.914 -0.283 0.000 2.481 43 V HA -0.300 3.820 4.120 -0.000 0.000 0.263 43 V C 1.514 177.547 176.094 -0.102 0.000 1.108 43 V CA 2.230 64.468 62.300 -0.103 0.000 1.113 43 V CB -1.706 30.059 31.823 -0.098 0.000 0.684 43 V HN 0.748 nan 8.190 nan 0.000 0.467 44 A N 0.010 122.752 122.820 -0.129 0.000 2.548 44 A HA 0.193 4.513 4.320 -0.000 0.000 0.247 44 A C 1.150 178.732 177.584 -0.004 0.000 1.067 44 A CA 0.232 52.231 52.037 -0.063 0.000 0.757 44 A CB -0.099 18.873 19.000 -0.045 0.000 0.996 44 A HN 0.642 nan 8.150 nan 0.000 0.504 45 K N 0.916 121.319 120.400 0.004 0.000 2.557 45 K HA -0.258 4.062 4.320 -0.000 0.000 0.101 45 K C 0.021 176.654 176.600 0.054 0.000 0.727 45 K CA 1.971 58.279 56.287 0.036 0.000 0.816 45 K CB -0.586 31.950 32.500 0.061 0.000 0.294 45 K HN 0.669 nan 8.250 nan 0.000 1.060 46 K N 0.782 121.256 120.400 0.124 0.000 2.512 46 K HA 0.412 4.732 4.320 -0.000 0.000 0.263 46 K C -0.488 176.270 176.600 0.264 0.000 0.966 46 K CA -0.500 55.824 56.287 0.061 0.000 0.851 46 K CB 1.843 34.279 32.500 -0.106 0.000 1.395 46 K HN 0.771 nan 8.250 nan 0.000 0.440 47 H N -1.401 117.756 119.070 0.145 0.000 1.452 47 H HA -0.207 4.349 4.556 0.000 0.000 0.090 47 H C -0.756 174.837 175.328 0.442 0.000 0.900 47 H CA 0.591 56.780 56.048 0.235 0.000 1.901 47 H CB -0.897 28.946 29.762 0.136 0.000 2.257 47 H HN 0.413 nan 8.280 nan 0.000 0.961 48 V N -2.236 117.964 119.914 0.477 0.000 3.115 48 V HA -0.141 3.979 4.120 -0.000 0.000 0.451 48 V C 0.252 176.306 176.094 -0.066 0.000 0.682 48 V CA 0.084 62.433 62.300 0.081 0.000 1.987 48 V CB -0.871 30.820 31.823 -0.220 0.000 2.464 48 V HN 0.809 nan 8.190 nan 0.000 0.492 49 V N 5.287 125.133 119.914 -0.113 0.000 3.388 49 V HA 0.126 4.246 4.120 -0.000 0.000 0.301 49 V C 0.035 175.905 176.094 -0.373 0.000 1.160 49 V CA 1.127 63.407 62.300 -0.034 0.000 1.277 49 V CB 0.246 32.037 31.823 -0.054 0.000 1.018 49 V HN 0.713 nan 8.190 nan 0.000 0.504 50 F N 2.268 122.254 119.950 0.060 0.000 3.164 50 F HA 0.426 4.953 4.527 -0.000 0.000 0.375 50 F C 0.319 176.136 175.800 0.029 0.000 1.257 50 F CA -0.594 57.434 58.000 0.045 0.000 1.171 50 F CB 0.805 39.834 39.000 0.050 0.000 1.588 50 F HN 0.304 nan 8.300 nan 0.000 0.604 51 R N 1.541 122.112 120.500 0.117 0.000 2.707 51 R HA 0.271 4.611 4.340 -0.000 0.000 0.270 51 R C 0.395 176.758 176.300 0.106 0.000 1.083 51 R CA 0.035 56.188 56.100 0.089 0.000 1.182 51 R CB 1.010 31.336 30.300 0.044 0.000 1.084 51 R HN 0.703 nan 8.270 nan 0.000 0.528 52 E N 0.619 120.860 120.200 0.067 0.000 2.391 52 E HA 0.073 4.423 4.350 -0.000 0.000 0.206 52 E C -0.374 176.238 176.600 0.021 0.000 0.851 52 E CA -0.108 56.320 56.400 0.046 0.000 1.059 52 E CB 0.263 29.978 29.700 0.025 0.000 1.065 52 E HN 0.325 nan 8.360 nan 0.000 0.512 53 K N 1.731 122.142 120.400 0.017 0.000 2.611 53 K HA -0.011 4.309 4.320 -0.000 0.000 0.280 53 K C 0.047 176.640 176.600 -0.010 0.000 0.964 53 K CA 0.730 57.018 56.287 0.001 0.000 1.029 53 K CB 0.226 32.729 32.500 0.005 0.000 0.862 53 K HN -0.151 nan 8.250 nan 0.000 0.501 54 K N 0.000 120.384 120.400 -0.027 0.000 0.000 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 54 K CA 0.000 56.258 56.287 -0.049 0.000 0.000 54 K CB 0.000 32.444 32.500 -0.093 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000