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 2qb9_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.019 176.117 -0.163 0.000 1.063 3 I CA 0.000 61.102 61.300 -0.329 0.000 1.566 3 I CB 0.000 37.568 38.000 -0.719 0.000 1.214 4 K N 5.611 126.003 120.400 -0.013 0.000 2.118 4 K HA 0.884 5.204 4.320 0.000 0.000 0.267 4 K C -1.045 175.626 176.600 0.119 0.000 0.991 4 K CA -0.818 55.499 56.287 0.049 0.000 0.916 4 K CB 2.660 35.201 32.500 0.069 0.000 1.041 4 K HN 0.203 nan 8.250 nan 0.000 0.455 5 V N 2.100 122.066 119.914 0.087 0.000 2.752 5 V HA 0.466 4.586 4.120 0.000 0.000 0.302 5 V C -1.181 174.961 176.094 0.080 0.000 1.133 5 V CA -0.718 61.649 62.300 0.112 0.000 0.919 5 V CB 1.840 33.732 31.823 0.115 0.000 1.026 5 V HN 0.911 nan 8.190 nan 0.000 0.429 6 R N 3.439 123.990 120.500 0.084 0.000 2.523 6 R HA 0.527 4.867 4.340 0.000 0.000 0.278 6 R C -1.631 174.717 176.300 0.080 0.000 1.150 6 R CA -0.471 55.668 56.100 0.065 0.000 0.987 6 R CB 2.078 32.404 30.300 0.043 0.000 1.232 6 R HN 0.699 nan 8.270 nan 0.000 0.424 7 E N 2.400 122.654 120.200 0.090 0.000 2.263 7 E HA 0.287 4.637 4.350 0.000 0.000 0.264 7 E C -0.922 175.688 176.600 0.017 0.000 0.923 7 E CA -1.064 55.418 56.400 0.136 0.000 0.802 7 E CB 1.887 31.797 29.700 0.350 0.000 1.228 7 E HN 0.482 nan 8.360 nan 0.000 0.417 8 N N 1.244 119.963 118.700 0.031 0.000 2.492 8 N HA 0.121 4.861 4.740 0.000 0.000 0.289 8 N C -1.106 174.233 175.510 -0.285 0.000 1.133 8 N CA 0.017 53.021 53.050 -0.077 0.000 0.961 8 N CB 0.617 39.103 38.487 -0.001 0.000 1.186 8 N HN 0.411 nan 8.380 nan 0.000 0.493 9 E N -0.080 119.916 120.200 -0.341 0.000 7.439 9 E HA -0.098 4.252 4.350 0.000 0.000 0.300 9 E C -2.593 173.379 176.600 -1.046 0.000 0.813 9 E CA 0.035 56.141 56.400 -0.490 0.000 1.419 9 E CB -0.575 28.971 29.700 -0.257 0.000 0.921 9 E HN 0.425 nan 8.360 nan 0.000 0.266 10 P HA 0.114 nan 4.420 nan 0.000 0.269 10 P C -0.804 176.285 177.300 -0.352 0.000 1.263 10 P CA 0.206 63.024 63.100 -0.470 0.000 0.813 10 P CB -0.312 31.265 31.700 -0.206 0.000 0.868 11 F N -0.320 119.634 119.950 0.005 0.000 2.581 11 F HA 0.372 4.899 4.527 0.000 0.000 0.311 11 F C -0.243 175.561 175.800 0.006 0.000 1.113 11 F CA -2.289 55.715 58.000 0.005 0.000 0.935 11 F CB 0.110 39.113 39.000 0.005 0.000 1.232 11 F HN -0.029 nan 8.300 nan 0.000 0.445 12 D N 1.847 122.390 120.400 0.239 0.000 2.736 12 D HA 0.275 4.915 4.640 0.000 0.000 0.228 12 D C -0.646 175.722 176.300 0.113 0.000 1.077 12 D CA 0.555 54.641 54.000 0.143 0.000 1.096 12 D CB 0.439 41.289 40.800 0.083 0.000 1.138 12 D HN 0.452 nan 8.370 nan 0.000 0.461 13 V N 0.837 120.839 119.914 0.147 0.000 2.447 13 V HA 0.522 4.642 4.120 0.000 0.000 0.292 13 V C 0.766 176.909 176.094 0.082 0.000 1.021 13 V CA -0.470 61.862 62.300 0.054 0.000 0.850 13 V CB 1.236 33.012 31.823 -0.079 0.000 1.005 13 V HN 0.330 nan 8.190 nan 0.000 0.426 14 A N 6.675 129.529 122.820 0.056 0.000 1.929 14 A HA 0.183 4.503 4.320 0.000 0.000 0.216 14 A C 1.331 178.950 177.584 0.059 0.000 1.176 14 A CA 0.897 52.969 52.037 0.058 0.000 0.628 14 A CB -0.241 18.783 19.000 0.039 0.000 0.816 14 A HN 1.547 nan 8.150 nan 0.000 0.444 15 L N -0.920 120.328 121.223 0.042 0.000 3.755 15 L HA -0.188 4.152 4.340 0.000 0.000 0.587 15 L C 0.872 177.785 176.870 0.071 0.000 1.235 15 L CA 1.037 55.907 54.840 0.050 0.000 0.876 15 L CB -1.230 40.864 42.059 0.058 0.000 1.431 15 L HN 0.626 nan 8.230 nan 0.000 0.840 16 R N 0.719 121.250 120.500 0.052 0.000 2.254 16 R HA 0.126 4.466 4.340 0.000 0.000 0.195 16 R C 2.042 178.379 176.300 0.062 0.000 0.957 16 R CA 0.665 56.792 56.100 0.045 0.000 1.024 16 R CB 0.141 30.454 30.300 0.022 0.000 0.952 16 R HN 0.540 nan 8.270 nan 0.000 0.484 17 R N -0.138 120.407 120.500 0.075 0.000 2.159 17 R HA -0.237 4.103 4.340 0.000 0.000 0.249 17 R C 1.833 178.229 176.300 0.159 0.000 1.136 17 R CA 1.890 58.043 56.100 0.089 0.000 0.951 17 R CB -1.125 29.219 30.300 0.073 0.000 0.876 17 R HN 0.256 nan 8.270 nan 0.000 0.440 18 F N 2.297 122.246 119.950 -0.001 0.000 2.126 18 F HA -0.183 4.344 4.527 0.000 0.000 0.299 18 F C 2.141 177.941 175.800 0.001 0.000 1.096 18 F CA 1.451 59.451 58.000 0.000 0.000 1.255 18 F CB -0.474 38.528 39.000 0.003 0.000 0.997 18 F HN -0.165 nan 8.300 nan 0.000 0.479 19 K N 0.546 120.887 120.400 -0.098 0.000 2.034 19 K HA -0.194 4.126 4.320 0.000 0.000 0.214 19 K C 1.132 177.658 176.600 -0.124 0.000 1.051 19 K CA 1.634 57.791 56.287 -0.217 0.000 0.931 19 K CB -0.294 32.138 32.500 -0.113 0.000 0.715 19 K HN 0.070 nan 8.250 nan 0.000 0.446 20 R N -0.503 119.978 120.500 -0.032 0.000 4.394 20 R HA 0.166 4.506 4.340 0.000 0.000 0.257 20 R C 0.438 176.755 176.300 0.029 0.000 1.727 20 R CA 0.129 56.223 56.100 -0.010 0.000 1.497 20 R CB 0.259 30.557 30.300 -0.003 0.000 1.406 20 R HN 0.058 nan 8.270 nan 0.000 0.745 21 S N -1.891 113.842 115.700 0.054 0.000 2.787 21 S HA 0.083 4.553 4.470 0.000 0.000 0.255 21 S C 0.765 175.423 174.600 0.097 0.000 1.051 21 S CA 0.157 58.420 58.200 0.106 0.000 1.124 21 S CB 0.335 63.664 63.200 0.214 0.000 1.104 21 S HN 0.568 nan 8.310 nan 0.000 0.623 22 C N -0.609 118.723 119.300 0.053 0.000 4.673 22 C HA 0.503 4.963 4.460 0.000 0.000 0.528 22 C C 0.720 175.709 174.990 -0.002 0.000 1.406 22 C CA -0.566 58.477 59.018 0.042 0.000 2.438 22 C CB -0.100 27.692 27.740 0.086 0.000 3.494 22 C HN 0.338 nan 8.230 nan 0.000 0.537 23 E N 1.117 121.296 120.200 -0.036 0.000 2.698 23 E HA 0.431 4.781 4.350 0.000 0.000 0.185 23 E C -0.212 176.361 176.600 -0.045 0.000 0.702 23 E CA -0.432 55.940 56.400 -0.047 0.000 1.104 23 E CB 0.166 29.822 29.700 -0.075 0.000 1.831 23 E HN 0.152 nan 8.360 nan 0.000 0.370 24 K N -0.321 120.048 120.400 -0.052 0.000 1.888 24 K HA -0.239 4.081 4.320 0.000 0.000 0.330 24 K C -0.147 176.431 176.600 -0.036 0.000 1.719 24 K CA 1.151 57.411 56.287 -0.045 0.000 0.669 24 K CB -1.445 31.028 32.500 -0.045 0.000 0.941 24 K HN 0.697 nan 8.250 nan 0.000 0.795 25 A N 0.629 123.431 122.820 -0.031 0.000 2.603 25 A HA 0.329 4.649 4.320 0.000 0.000 0.235 25 A C 1.537 179.106 177.584 -0.026 0.000 1.035 25 A CA 2.544 54.565 52.037 -0.028 0.000 0.755 25 A CB -0.675 18.313 19.000 -0.021 0.000 0.954 25 A HN 1.662 nan 8.150 nan 0.000 0.511 26 G N 0.509 109.290 108.800 -0.031 0.000 2.611 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.208 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.208 26 G C 0.786 175.663 174.900 -0.037 0.000 1.201 26 G CA 0.521 45.605 45.100 -0.028 0.000 0.739 26 G HN 1.522 nan 8.290 nan 0.000 0.528 27 V N 1.585 121.478 119.914 -0.036 0.000 3.660 27 V HA 0.512 4.632 4.120 0.000 0.000 0.276 27 V C 1.924 177.989 176.094 -0.049 0.000 1.317 27 V CA 1.718 63.995 62.300 -0.039 0.000 1.097 27 V CB 0.786 32.592 31.823 -0.029 0.000 0.863 27 V HN 0.607 nan 8.190 nan 0.000 0.438 28 L N -0.009 121.184 121.223 -0.050 0.000 2.638 28 L HA 0.511 4.851 4.340 0.000 0.000 0.195 28 L C 2.252 179.085 176.870 -0.061 0.000 1.065 28 L CA 1.289 56.097 54.840 -0.053 0.000 0.859 28 L CB -0.278 41.755 42.059 -0.045 0.000 1.269 28 L HN 0.024 nan 8.230 nan 0.000 0.484 29 A N -0.019 122.768 122.820 -0.055 0.000 2.131 29 A HA -0.232 4.088 4.320 0.000 0.000 0.220 29 A C 2.131 179.664 177.584 -0.084 0.000 1.158 29 A CA 1.865 53.867 52.037 -0.058 0.000 0.665 29 A CB -0.723 18.252 19.000 -0.043 0.000 0.795 29 A HN 0.715 nan 8.150 nan 0.000 0.460 30 E N -0.127 120.012 120.200 -0.102 0.000 2.086 30 E HA -0.059 4.291 4.350 0.000 0.000 0.190 30 E C 1.144 177.622 176.600 -0.203 0.000 0.975 30 E CA 1.281 57.583 56.400 -0.163 0.000 0.813 30 E CB 0.052 29.663 29.700 -0.148 0.000 0.768 30 E HN 0.351 nan 8.360 nan 0.000 0.457 31 V N 1.768 121.595 119.914 -0.144 0.000 3.623 31 V HA 0.022 4.142 4.120 0.000 0.000 0.271 31 V C 2.288 178.317 176.094 -0.108 0.000 1.248 31 V CA 0.812 63.031 62.300 -0.133 0.000 1.156 31 V CB -0.583 31.184 31.823 -0.093 0.000 0.870 31 V HN 0.216 nan 8.190 nan 0.000 0.453 32 R N 0.869 121.309 120.500 -0.100 0.000 2.070 32 R HA -0.104 4.236 4.340 0.000 0.000 0.233 32 R C 1.892 178.148 176.300 -0.073 0.000 1.137 32 R CA 1.303 57.358 56.100 -0.074 0.000 0.945 32 R CB 0.079 30.341 30.300 -0.063 0.000 0.845 32 R HN 0.428 nan 8.270 nan 0.000 0.430 33 R N 0.034 120.476 120.500 -0.096 0.000 2.596 33 R HA 0.122 4.462 4.340 0.000 0.000 0.216 33 R C -0.122 176.116 176.300 -0.104 0.000 1.348 33 R CA -0.548 55.503 56.100 -0.081 0.000 1.009 33 R CB 0.328 30.585 30.300 -0.072 0.000 1.947 33 R HN 0.150 nan 8.270 nan 0.000 0.526 34 R N 0.759 121.211 120.500 -0.081 0.000 3.026 34 R HA -0.071 4.269 4.340 0.000 0.000 0.284 34 R C 0.925 177.105 176.300 -0.201 0.000 1.013 34 R CA 0.230 56.282 56.100 -0.080 0.000 1.188 34 R CB -0.031 30.259 30.300 -0.017 0.000 1.151 34 R HN 0.449 nan 8.270 nan 0.000 0.514 35 E N -0.677 119.372 120.200 -0.252 0.000 2.179 35 E HA 0.127 4.477 4.350 0.000 0.000 0.236 35 E C 0.720 177.044 176.600 -0.460 0.000 0.843 35 E CA 1.219 57.365 56.400 -0.423 0.000 1.245 35 E CB -0.051 29.308 29.700 -0.567 0.000 1.113 35 E HN 0.636 nan 8.360 nan 0.000 0.548 36 F N -4.317 115.057 119.950 -0.959 0.000 1.750 36 F HA -0.144 4.383 4.527 0.000 0.000 0.248 36 F C 0.329 175.813 175.800 -0.526 0.000 1.260 36 F CA 0.240 57.904 58.000 -0.560 0.000 1.263 36 F CB 0.419 39.258 39.000 -0.270 0.000 2.040 36 F HN 0.250 nan 8.300 nan 0.000 0.118 37 Y N -0.115 120.308 120.300 0.205 0.000 2.783 37 Y HA -0.525 4.025 4.550 0.000 0.000 0.474 37 Y C 1.748 177.666 175.900 0.029 0.000 1.145 37 Y CA 1.670 59.822 58.100 0.087 0.000 2.768 37 Y CB -1.517 36.980 38.460 0.062 0.000 1.125 37 Y HN 0.323 nan 8.280 nan 0.000 0.605 38 E N 1.221 121.516 120.200 0.159 0.000 2.099 38 E HA 0.026 4.376 4.350 0.000 0.000 0.191 38 E C 1.541 178.071 176.600 -0.117 0.000 0.962 38 E CA 1.486 57.902 56.400 0.026 0.000 0.826 38 E CB -0.172 29.547 29.700 0.031 0.000 0.788 38 E HN 0.473 nan 8.360 nan 0.000 0.461 39 K N 1.750 121.995 120.400 -0.259 0.000 2.144 39 K HA -0.168 4.152 4.320 0.000 0.000 0.209 39 K C -0.851 175.356 176.600 -0.656 0.000 1.047 39 K CA 2.181 58.113 56.287 -0.591 0.000 0.927 39 K CB -1.226 30.608 32.500 -1.109 0.000 0.716 39 K HN 0.379 nan 8.250 nan 0.000 0.454 40 P HA -0.168 nan 4.420 nan 0.000 0.212 40 P C 1.294 178.541 177.300 -0.088 0.000 1.180 40 P CA 1.956 64.954 63.100 -0.170 0.000 0.902 40 P CB -0.354 31.403 31.700 0.096 0.000 0.778 41 T N -2.720 111.807 114.554 -0.046 0.000 2.882 41 T HA -0.163 4.187 4.350 0.000 0.000 0.268 41 T C 1.599 176.273 174.700 -0.043 0.000 1.104 41 T CA 2.245 64.330 62.100 -0.025 0.000 1.118 41 T CB -1.586 67.277 68.868 -0.008 0.000 0.831 41 T HN 0.390 nan 8.240 nan 0.000 0.529 42 T N -0.698 113.807 114.554 -0.082 0.000 3.571 42 T HA 0.246 4.596 4.350 0.000 0.000 0.217 42 T C 1.642 176.290 174.700 -0.088 0.000 0.925 42 T CA 0.449 62.502 62.100 -0.078 0.000 1.376 42 T CB -0.508 68.307 68.868 -0.089 0.000 1.375 42 T HN 0.194 nan 8.240 nan 0.000 0.404 43 E N 1.237 121.353 120.200 -0.140 0.000 2.208 43 E HA -0.193 4.157 4.350 0.000 0.000 0.202 43 E C 2.283 178.843 176.600 -0.066 0.000 1.014 43 E CA 1.388 57.715 56.400 -0.122 0.000 0.819 43 E CB -0.166 29.408 29.700 -0.210 0.000 0.735 43 E HN 0.340 nan 8.360 nan 0.000 0.469 44 R N -0.078 120.386 120.500 -0.059 0.000 2.075 44 R HA 0.143 4.483 4.340 0.000 0.000 0.226 44 R C 1.758 178.055 176.300 -0.005 0.000 1.114 44 R CA 1.234 57.332 56.100 -0.003 0.000 0.972 44 R CB -0.029 30.286 30.300 0.026 0.000 0.869 44 R HN 0.030 nan 8.270 nan 0.000 0.437 45 K N 0.213 120.603 120.400 -0.016 0.000 2.551 45 K HA 0.050 4.370 4.320 0.000 0.000 0.192 45 K C 1.329 177.921 176.600 -0.012 0.000 1.027 45 K CA 0.354 56.635 56.287 -0.010 0.000 1.059 45 K CB 0.209 32.702 32.500 -0.011 0.000 0.831 45 K HN 0.086 nan 8.250 nan 0.000 0.508 46 R N -0.396 120.094 120.500 -0.017 0.000 2.223 46 R HA 0.112 4.452 4.340 0.000 0.000 0.198 46 R C 1.978 178.273 176.300 -0.008 0.000 0.984 46 R CA 0.489 56.580 56.100 -0.016 0.000 1.018 46 R CB 0.156 30.442 30.300 -0.024 0.000 0.945 46 R HN 0.062 nan 8.270 nan 0.000 0.479 47 A N 2.057 124.875 122.820 -0.003 0.000 2.121 47 A HA -0.183 4.137 4.320 0.000 0.000 0.218 47 A C 1.942 179.527 177.584 0.002 0.000 1.154 47 A CA 1.373 53.411 52.037 0.002 0.000 0.679 47 A CB -0.174 18.831 19.000 0.009 0.000 0.795 47 A HN 0.241 nan 8.150 nan 0.000 0.458 48 K N 0.264 120.665 120.400 0.001 0.000 2.057 48 K HA 0.157 4.477 4.320 0.000 0.000 0.206 48 K C 1.798 178.398 176.600 0.000 0.000 1.050 48 K CA 1.656 57.944 56.287 0.001 0.000 0.935 48 K CB -0.719 31.781 32.500 0.000 0.000 0.715 48 K HN 0.166 nan 8.250 nan 0.000 0.439 49 A N 0.623 123.442 122.820 -0.002 0.000 1.933 49 A HA -0.139 4.181 4.320 0.000 0.000 0.218 49 A C 2.433 180.016 177.584 -0.001 0.000 1.175 49 A CA 1.992 54.027 52.037 -0.002 0.000 0.628 49 A CB -1.056 17.942 19.000 -0.004 0.000 0.814 49 A HN 0.482 nan 8.150 nan 0.000 0.444 50 S N -0.892 114.808 115.700 -0.000 0.000 2.428 50 S HA 0.106 4.576 4.470 0.000 0.000 0.230 50 S C 2.078 176.679 174.600 0.002 0.000 1.014 50 S CA 1.220 59.420 58.200 0.001 0.000 0.957 50 S CB -0.386 62.815 63.200 0.002 0.000 0.784 50 S HN 0.739 nan 8.310 nan 0.000 0.499 51 A N 0.705 123.526 122.820 0.002 0.000 1.855 51 A HA 0.011 4.331 4.320 0.000 0.000 0.215 51 A C 2.288 179.873 177.584 0.002 0.000 1.191 51 A CA 1.555 53.594 52.037 0.003 0.000 0.613 51 A CB -1.323 17.680 19.000 0.004 0.000 0.829 51 A HN 0.434 nan 8.150 nan 0.000 0.442 52 V N -1.062 118.853 119.914 0.002 0.000 2.453 52 V HA -0.089 4.031 4.120 0.000 0.000 0.252 52 V C 1.012 177.107 176.094 0.001 0.000 1.068 52 V CA 2.546 64.847 62.300 0.001 0.000 1.070 52 V CB -0.461 31.363 31.823 0.000 0.000 0.664 52 V HN 0.664 nan 8.190 nan 0.000 0.461 53 K N 0.000 120.401 120.400 0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.001 0.000 0.838 53 K CB 0.000 32.500 32.500 0.000 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543