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 2b9n_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 1.450 121.843 120.400 -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 -1.005 31.490 32.500 -0.008 0.000 1.090 3 K HN 0.473 nan 8.250 nan 0.000 0.302 4 D N 2.654 123.046 120.400 -0.012 0.000 2.359 4 D HA 0.040 4.680 4.640 -0.000 0.000 0.273 4 D C 0.353 176.647 176.300 -0.011 0.000 1.362 4 D CA 0.447 54.439 54.000 -0.013 0.000 1.010 4 D CB 0.821 41.612 40.800 -0.015 0.000 1.090 4 D HN 0.495 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 -1.976 172.918 174.900 -0.009 0.000 1.305 5 G CA -1.570 43.525 45.100 -0.009 0.000 1.120 5 G HN 0.095 nan 8.290 nan 0.000 0.472 6 P HA -0.152 nan 4.420 nan 0.000 0.286 6 P C 0.344 177.639 177.300 -0.007 0.000 1.402 6 P CA 0.710 63.805 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 0.664 121.159 120.500 -0.007 0.000 2.215 7 R HA 0.203 4.543 4.340 -0.000 0.000 0.336 7 R C 1.083 177.380 176.300 -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 30.622 30.300 -0.006 0.000 1.127 7 R HN -0.083 nan 8.270 nan 0.000 0.465 8 I N 1.645 122.212 120.570 -0.006 0.000 2.989 8 I HA -0.327 3.843 4.170 -0.000 0.000 0.290 8 I C 0.373 176.486 176.117 -0.006 0.000 1.020 8 I CA 1.232 62.529 61.300 -0.005 0.000 1.589 8 I CB -1.375 36.623 38.000 -0.004 0.000 1.213 8 I HN 0.646 nan 8.210 nan 0.000 0.495 9 I N 2.080 122.646 120.570 -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 -0.259 61.036 61.300 -0.009 0.000 1.197 9 I CB 1.292 39.287 38.000 -0.008 0.000 1.358 9 I HN -0.249 nan 8.210 nan 0.000 0.467 10 V N 6.589 126.494 119.914 -0.014 0.000 2.612 10 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 10 V C -0.058 176.022 176.094 -0.022 0.000 1.059 10 V CA -1.174 61.115 62.300 -0.018 0.000 0.886 10 V CB 2.091 33.904 31.823 -0.017 0.000 1.007 10 V HN 0.502 nan 8.190 nan 0.000 0.426 11 K N 4.745 125.128 120.400 -0.027 0.000 2.249 11 K HA 0.735 5.055 4.320 -0.000 0.000 0.280 11 K C -0.675 175.898 176.600 -0.046 0.000 1.033 11 K CA -0.426 55.840 56.287 -0.034 0.000 0.946 11 K CB 1.009 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 -0.872 175.385 176.300 -0.073 0.000 1.267 12 M CA -0.611 54.651 55.300 -0.064 0.000 0.822 12 M CB 2.157 34.730 32.600 -0.045 0.000 1.671 12 M HN 0.493 nan 8.290 nan 0.000 0.468 13 E N 0.632 120.778 120.200 -0.089 0.000 2.646 13 E HA 0.800 5.150 4.350 -0.000 0.000 0.181 13 E C -1.190 175.410 176.600 -0.000 0.000 0.715 13 E CA -0.458 55.900 56.400 -0.071 0.000 1.031 13 E CB 1.133 30.731 29.700 -0.169 0.000 1.878 13 E HN 0.627 nan 8.360 nan 0.000 0.370 14 S N -1.089 114.675 115.700 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 0.364 0.000 0.978 14 S CA -0.891 57.424 58.200 0.191 0.000 0.864 14 S CB 0.545 63.828 63.200 0.138 0.000 1.095 14 S HN 0.205 nan 8.310 nan 0.000 0.460 15 S N 1.286 117.171 115.700 0.309 0.000 2.617 15 S HA 0.664 5.134 4.470 -0.000 0.000 0.259 15 S C 0.808 175.430 174.600 0.038 0.000 1.301 15 S CA -0.018 58.292 58.200 0.183 0.000 0.984 15 S CB 0.687 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 0.671 123.380 122.820 -0.185 0.000 3.257 16 A HA 0.574 4.894 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 -0.080 51.511 52.037 -0.744 0.000 1.018 16 A CB -1.157 17.750 19.000 -0.155 0.000 1.088 16 A HN 1.384 nan 8.150 nan 0.000 0.567 17 G N -0.289 108.252 108.800 -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 46.748 45.100 -0.242 0.000 0.649 17 G HN 1.905 nan 8.290 nan 0.000 0.548 18 T N -4.023 110.430 114.554 -0.168 0.000 5.308 18 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 18 T C 2.607 177.279 174.700 -0.047 0.000 2.219 18 T CA 1.620 63.662 62.100 -0.097 0.000 3.807 18 T CB -1.622 67.221 68.868 -0.041 0.000 0.203 18 T HN 2.004 nan 8.240 nan 0.000 0.501 19 G N 0.412 109.156 108.800 -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 1.918 46.981 45.100 -0.062 0.000 0.629 19 G HN 1.147 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 1.159 176.711 175.800 -0.414 0.000 0.859 20 F CA 0.298 58.099 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 0.130 nan 8.300 nan 0.000 0.137 21 Y N 0.124 120.306 120.300 -0.197 0.000 2.904 21 Y HA 0.581 5.131 4.550 0.000 0.000 0.496 21 Y C 0.698 176.209 175.900 -0.648 0.000 1.469 21 Y CA 0.233 57.892 58.100 -0.736 0.000 2.106 21 Y CB -0.791 37.476 38.460 -0.320 0.000 1.782 21 Y HN 0.337 nan 8.280 nan 0.000 0.670 22 Y N -1.345 119.256 120.300 0.501 0.000 3.253 22 Y HA 0.695 5.245 4.550 -0.000 0.000 0.267 22 Y C -0.574 175.442 175.900 0.193 0.000 2.071 22 Y CA -0.581 57.671 58.100 0.253 0.000 0.845 22 Y CB 0.596 39.127 38.460 0.119 0.000 1.446 22 Y HN 0.614 nan 8.280 nan 0.000 0.587 23 T N -1.798 112.917 114.554 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 -0.192 68.621 68.868 -0.092 0.000 1.720 23 T HN 0.887 nan 8.240 nan 0.000 0.485 24 T N 0.003 114.547 114.554 -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 0.323 62.408 62.100 -0.026 0.000 1.083 24 T CB 0.640 69.502 68.868 -0.008 0.000 0.984 24 T HN 2.289 nan 8.240 nan 0.000 0.542 25 T N -0.921 113.608 114.554 -0.040 0.000 3.559 25 T HA 0.402 4.752 4.350 -0.000 0.000 0.391 25 T C -1.406 173.275 174.700 -0.031 0.000 1.522 25 T CA -1.241 60.836 62.100 -0.039 0.000 1.159 25 T CB 0.766 69.602 68.868 -0.053 0.000 1.384 25 T HN 0.840 nan 8.240 nan 0.000 0.475 26 K N 2.478 122.865 120.400 -0.021 0.000 2.208 26 K HA 0.795 5.115 4.320 -0.000 0.000 0.247 26 K C -0.452 176.139 176.600 -0.014 0.000 0.953 26 K CA -1.130 55.146 56.287 -0.018 0.000 0.837 26 K CB 1.278 33.770 32.500 -0.013 0.000 1.131 26 K HN 0.675 nan 8.250 nan 0.000 0.431 27 N N 1.481 120.173 118.700 -0.014 0.000 2.972 27 N HA 0.393 5.133 4.740 -0.000 0.000 0.262 27 N C -1.461 174.044 175.510 -0.008 0.000 1.478 27 N CA -0.940 52.104 53.050 -0.010 0.000 0.841 27 N CB 1.729 40.209 38.487 -0.013 0.000 1.512 27 N HN 0.557 nan 8.380 nan 0.000 0.548 28 R N 0.080 120.576 120.500 -0.006 0.000 2.659 28 R HA 0.293 4.633 4.340 -0.000 0.000 0.290 28 R C 0.665 176.963 176.300 -0.003 0.000 1.253 28 R CA -0.643 55.454 56.100 -0.005 0.000 1.010 28 R CB 1.398 31.696 30.300 -0.003 0.000 1.236 28 R HN 0.717 nan 8.270 nan 0.000 0.413 29 R N 3.163 123.660 120.500 -0.004 0.000 2.133 29 R HA -0.372 3.968 4.340 -0.000 0.000 0.245 29 R C 0.916 177.215 176.300 -0.001 0.000 1.137 29 R CA 2.331 58.429 56.100 -0.003 0.000 0.947 29 R CB -0.837 29.460 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 0.246 175.757 175.510 0.001 0.000 0.187 30 N CA 3.417 56.466 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 -4.007 110.548 114.554 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 -0.090 62.011 62.100 0.003 0.000 1.007 31 T CB 1.086 69.957 68.868 0.004 0.000 1.220 31 T HN 0.424 nan 8.240 nan 0.000 0.552 32 Q N 0.428 120.231 119.800 0.004 0.000 2.473 32 Q HA -0.187 4.153 4.340 -0.000 0.000 0.226 32 Q C 1.007 177.010 176.000 0.004 0.000 1.287 32 Q CA 0.150 55.956 55.803 0.006 0.000 0.795 32 Q CB -1.119 27.624 28.738 0.008 0.000 0.896 32 Q HN 0.905 nan 8.270 nan 0.000 0.306 33 A N 4.591 127.413 122.820 0.003 0.000 2.243 33 A HA -0.153 4.167 4.320 -0.000 0.000 0.195 33 A C 1.296 178.882 177.584 0.002 0.000 1.405 33 A CA 1.347 53.385 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 0.678 121.080 120.400 0.003 0.000 2.809 34 K HA 0.058 4.378 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 0.282 56.572 56.287 0.004 0.000 1.059 34 K CB -1.122 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 1.336 122.564 121.223 0.009 0.000 2.295 35 L HA 0.409 4.749 4.340 -0.000 0.000 0.285 35 L C -0.821 176.059 176.870 0.016 0.000 1.035 35 L CA -0.680 54.168 54.840 0.013 0.000 0.806 35 L CB 1.145 43.211 42.059 0.012 0.000 1.214 35 L HN 0.247 nan 8.230 nan 0.000 0.426 36 E N 4.759 124.972 120.200 0.023 0.000 2.865 36 E HA 0.352 4.702 4.350 -0.000 0.000 0.320 36 E C -1.680 174.947 176.600 0.045 0.000 1.098 36 E CA -0.132 56.285 56.400 0.028 0.000 0.632 36 E CB 0.808 30.519 29.700 0.020 0.000 1.272 36 E HN 0.411 nan 8.360 nan 0.000 0.434 37 L N 2.195 123.452 121.223 0.057 0.000 2.466 37 L HA 0.692 5.032 4.340 -0.000 0.000 0.258 37 L C -1.086 175.849 176.870 0.108 0.000 0.973 37 L CA -0.733 54.159 54.840 0.085 0.000 0.826 37 L CB 2.233 44.336 42.059 0.072 0.000 1.372 37 L HN 0.363 nan 8.230 nan 0.000 0.409 38 K N 1.959 122.462 120.400 0.171 0.000 2.774 38 K HA 0.317 4.637 4.320 -0.000 0.000 0.283 38 K C -1.775 175.037 176.600 0.353 0.000 1.050 38 K CA -1.074 55.330 56.287 0.194 0.000 0.872 38 K CB 2.231 34.807 32.500 0.128 0.000 1.434 38 K HN 0.379 nan 8.250 nan 0.000 0.372 39 K N 0.756 121.368 120.400 0.354 0.000 2.090 39 K HA 0.511 4.831 4.320 -0.000 0.000 0.249 39 K C -0.641 176.011 176.600 0.087 0.000 0.995 39 K CA -0.561 56.081 56.287 0.592 0.000 0.914 39 K CB 0.675 33.428 32.500 0.422 0.000 1.057 39 K HN 0.417 nan 8.250 nan 0.000 0.462 40 Y N -0.046 119.840 120.300 -0.690 0.000 2.073 40 Y HA 0.064 4.614 4.550 -0.000 0.000 0.086 40 Y C -1.289 174.523 175.900 -0.146 0.000 1.524 40 Y CA -0.401 57.202 58.100 -0.827 0.000 1.645 40 Y CB 0.871 38.428 38.460 -1.505 0.000 1.250 40 Y HN 0.798 nan 8.280 nan 0.000 0.205 41 D N -0.546 119.984 120.400 0.218 0.000 2.508 41 D HA 0.190 4.830 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 53.161 54.000 0.254 0.000 1.295 41 D CB 0.520 41.289 40.800 -0.052 0.000 1.603 41 D HN -0.030 nan 8.370 nan 0.000 0.645 42 P HA 0.033 nan 4.420 nan 0.000 0.272 42 P C 1.407 178.644 177.300 -0.105 0.000 1.240 42 P CA -0.590 62.498 63.100 -0.021 0.000 0.791 42 P CB 1.197 32.842 31.700 -0.091 0.000 0.978 43 V N 0.101 119.845 119.914 -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 2.229 64.467 62.300 -0.103 0.000 1.113 43 V CB -1.704 30.060 31.823 -0.098 0.000 0.684 43 V HN 0.747 nan 8.190 nan 0.000 0.467 44 A N 0.011 122.754 122.820 -0.129 0.000 2.548 44 A HA 0.193 4.513 4.320 -0.000 0.000 0.247 44 A C 1.151 178.733 177.584 -0.004 0.000 1.067 44 A CA 0.230 52.229 52.037 -0.063 0.000 0.757 44 A CB -0.099 18.874 19.000 -0.045 0.000 0.996 44 A HN 0.642 nan 8.150 nan 0.000 0.504 45 K N 0.919 121.321 120.400 0.004 0.000 2.557 45 K HA -0.258 4.062 4.320 -0.000 0.000 0.101 45 K C 0.021 176.653 176.600 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 1.844 34.280 32.500 -0.107 0.000 1.395 46 K HN 0.771 nan 8.250 nan 0.000 0.440 47 H N -1.399 117.758 119.070 0.145 0.000 1.452 47 H HA -0.207 4.349 4.556 0.000 0.000 0.090 47 H C -0.758 174.836 175.328 0.442 0.000 0.900 47 H CA 0.595 56.784 56.048 0.235 0.000 1.901 47 H CB -0.895 28.949 29.762 0.136 0.000 2.257 47 H HN 0.413 nan 8.280 nan 0.000 0.961 48 V N -2.233 117.968 119.914 0.478 0.000 3.115 48 V HA -0.141 3.979 4.120 -0.000 0.000 0.451 48 V C 0.250 176.304 176.094 -0.066 0.000 0.682 48 V CA 0.086 62.434 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 0.808 nan 8.190 nan 0.000 0.492 49 V N 5.288 125.135 119.914 -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 -0.374 0.000 1.160 49 V CA 1.125 63.405 62.300 -0.034 0.000 1.277 49 V CB 0.248 32.038 31.823 -0.054 0.000 1.018 49 V HN 0.713 nan 8.190 nan 0.000 0.504 50 F N 2.267 122.253 119.950 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 57.433 58.000 0.045 0.000 1.171 50 F CB 0.804 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 0.037 56.190 56.100 0.089 0.000 1.182 51 R CB 1.009 31.335 30.300 0.044 0.000 1.084 51 R HN 0.703 nan 8.270 nan 0.000 0.528 52 E N 0.620 120.860 120.200 0.067 0.000 2.391 52 E HA 0.073 4.423 4.350 -0.000 0.000 0.206 52 E C -0.375 176.238 176.600 0.021 0.000 0.851 52 E CA -0.108 56.320 56.400 0.046 0.000 1.059 52 E CB 0.264 29.979 29.700 0.025 0.000 1.065 52 E HN 0.325 nan 8.360 nan 0.000 0.512 53 K N 1.733 122.144 120.400 0.017 0.000 2.611 53 K HA -0.012 4.308 4.320 -0.000 0.000 0.280 53 K C 0.046 176.640 176.600 -0.010 0.000 0.964 53 K CA 0.731 57.019 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