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 2k6l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTVRWNIAV SPDVDQSVRM FIAAQGGGRK GDLSRFIEDA VRAYLFERAV DATA SEQUENCE E 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 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 N N 2.488 121.185 118.700 -0.005 0.000 2.500 2 N HA 0.265 5.004 4.740 -0.002 0.000 0.291 2 N C -0.705 174.802 175.510 -0.005 0.000 1.092 2 N CA 0.702 53.751 53.050 -0.001 0.000 0.890 2 N CB 1.298 39.788 38.487 0.005 0.000 1.466 2 N HN -0.047 8.330 8.380 -0.005 0.000 0.507 3 T N 0.670 115.218 114.554 -0.010 0.000 2.937 3 T HA -0.135 4.192 4.350 -0.038 0.000 0.316 3 T C -0.113 174.585 174.700 -0.003 0.000 1.079 3 T CA -0.364 61.724 62.100 -0.020 0.000 1.131 3 T CB 0.741 69.597 68.868 -0.020 0.000 1.000 3 T HN 0.055 8.290 8.240 -0.008 0.000 0.549 4 V N 2.337 122.245 119.914 -0.011 0.000 2.617 4 V HA 0.102 4.256 4.120 0.057 0.000 0.298 4 V C 0.203 176.349 176.094 0.086 0.000 1.048 4 V CA -0.736 61.592 62.300 0.046 0.000 0.964 4 V CB 1.522 33.382 31.823 0.061 0.000 1.004 4 V HN -0.017 8.141 8.190 -0.053 0.000 0.466 5 R N 4.336 124.919 120.500 0.137 0.000 2.196 5 R HA 0.088 4.510 4.340 0.136 0.000 0.340 5 R C -0.769 175.713 176.300 0.304 0.000 1.043 5 R CA -0.378 55.821 56.100 0.164 0.000 0.883 5 R CB 0.394 30.759 30.300 0.107 0.000 1.078 5 R HN 0.145 8.489 8.270 0.124 0.000 0.462 6 W N 3.786 125.095 121.300 0.015 0.000 2.365 6 W HA 0.065 4.732 4.660 0.012 0.000 0.316 6 W C -0.308 176.220 176.519 0.016 0.000 1.164 6 W CA -0.673 56.682 57.345 0.015 0.000 1.204 6 W CB 0.928 30.400 29.460 0.019 0.000 1.213 6 W HN 0.247 8.637 8.180 0.351 0.000 0.539 7 N N 4.688 123.393 118.700 0.009 0.000 2.491 7 N HA 0.278 5.045 4.740 0.045 0.000 0.274 7 N C -1.317 174.134 175.510 -0.098 0.000 1.023 7 N CA -0.295 52.746 53.050 -0.014 0.000 0.902 7 N CB 1.736 40.209 38.487 -0.023 0.000 1.267 7 N HN 0.198 8.477 8.380 -0.169 0.000 0.503 8 I N -0.223 120.320 120.570 -0.045 0.000 2.802 8 I HA 0.323 4.423 4.170 -0.117 0.000 0.298 8 I C -1.368 174.736 176.117 -0.021 0.000 1.176 8 I CA -0.387 60.868 61.300 -0.075 0.000 1.025 8 I CB 2.151 40.096 38.000 -0.092 0.000 1.243 8 I HN 0.033 8.253 8.210 0.017 0.000 0.424 9 A N 5.386 128.189 122.820 -0.029 0.000 2.317 9 A HA 0.446 4.767 4.320 0.001 0.000 0.327 9 A C -0.966 176.616 177.584 -0.002 0.000 1.178 9 A CA -0.677 51.354 52.037 -0.010 0.000 0.817 9 A CB 0.383 19.373 19.000 -0.017 0.000 1.189 9 A HN 0.198 8.318 8.150 -0.050 0.000 0.489 10 V N -1.852 118.069 119.914 0.010 0.000 3.181 10 V HA 0.369 4.495 4.120 0.010 0.000 0.308 10 V C -1.234 174.868 176.094 0.013 0.000 1.214 10 V CA -1.350 60.960 62.300 0.016 0.000 1.053 10 V CB 2.686 34.530 31.823 0.034 0.000 1.069 10 V HN 0.019 8.217 8.190 0.013 0.000 0.441 11 S N 0.650 116.358 115.700 0.013 0.000 2.564 11 S HA 0.337 4.811 4.470 0.007 0.000 0.278 11 S C 0.420 175.026 174.600 0.010 0.000 1.333 11 S CA -1.780 56.425 58.200 0.009 0.000 1.048 11 S CB -0.186 63.020 63.200 0.009 0.000 0.900 11 S HN 0.170 8.489 8.310 0.014 0.000 0.505 12 P HA -0.228 4.195 4.420 0.006 0.000 0.224 12 P C 0.400 177.703 177.300 0.004 0.000 1.142 12 P CA 1.635 64.739 63.100 0.005 0.000 0.778 12 P CB 0.083 31.785 31.700 0.004 0.000 0.764 13 D N -2.854 117.551 120.400 0.007 0.000 2.224 13 D HA -0.234 4.410 4.640 0.006 0.000 0.205 13 D C 1.839 178.144 176.300 0.008 0.000 0.965 13 D CA 2.742 56.747 54.000 0.008 0.000 0.852 13 D CB -0.563 40.244 40.800 0.011 0.000 0.947 13 D HN 0.230 8.530 8.370 0.008 0.075 0.494 14 V N -3.433 116.488 119.914 0.011 0.000 2.379 14 V HA -0.258 3.874 4.120 0.019 0.000 0.245 14 V C 1.074 177.158 176.094 -0.016 0.000 1.044 14 V CA 3.444 65.752 62.300 0.014 0.000 1.036 14 V CB 0.282 32.126 31.823 0.035 0.000 0.664 14 V HN -0.107 7.945 8.190 0.013 0.146 0.453 15 D N -0.644 119.748 120.400 -0.014 0.000 2.097 15 D HA -0.458 4.147 4.640 -0.059 0.000 0.195 15 D C 1.620 177.890 176.300 -0.050 0.000 0.989 15 D CA 3.808 57.785 54.000 -0.038 0.000 0.827 15 D CB 0.110 40.901 40.800 -0.015 0.000 0.966 15 D HN -0.668 7.702 8.370 -0.001 0.000 0.456 16 Q N -0.671 119.113 119.800 -0.026 0.000 2.096 16 Q HA -0.363 3.964 4.340 -0.021 0.000 0.204 16 Q C 2.384 178.370 176.000 -0.023 0.000 0.982 16 Q CA 3.336 59.127 55.803 -0.020 0.000 0.850 16 Q CB -0.076 28.658 28.738 -0.007 0.000 0.901 16 Q HN -0.551 7.710 8.270 -0.015 0.000 0.422 17 S N -0.073 115.614 115.700 -0.021 0.000 2.382 17 S HA -0.292 4.190 4.470 0.020 0.000 0.228 17 S C 2.212 176.782 174.600 -0.051 0.000 1.027 17 S CA 3.626 61.822 58.200 -0.007 0.000 0.991 17 S CB -0.284 62.920 63.200 0.006 0.000 0.823 17 S HN -0.577 7.719 8.310 -0.018 0.004 0.469 18 V N 3.648 123.463 119.914 -0.164 0.000 2.295 18 V HA -0.487 3.293 4.120 -0.568 0.000 0.246 18 V C 1.826 177.800 176.094 -0.201 0.000 1.049 18 V CA 4.736 66.800 62.300 -0.393 0.000 1.024 18 V CB -0.644 30.858 31.823 -0.535 0.000 0.648 18 V HN -0.072 7.951 8.190 -0.138 0.084 0.447 19 R N -1.409 119.023 120.500 -0.114 0.000 2.115 19 R HA -0.283 4.027 4.340 -0.051 0.000 0.230 19 R C 2.650 178.948 176.300 -0.004 0.000 1.111 19 R CA 3.220 59.291 56.100 -0.049 0.000 0.976 19 R CB -0.128 30.149 30.300 -0.039 0.000 0.870 19 R HN -0.455 7.748 8.270 -0.111 0.000 0.445 20 M N -0.426 119.181 119.600 0.011 0.000 2.117 20 M HA -0.364 4.121 4.480 0.009 0.000 0.262 20 M C 2.050 178.388 176.300 0.063 0.000 1.065 20 M CA 3.951 59.270 55.300 0.031 0.000 1.114 20 M CB -0.256 32.368 32.600 0.041 0.000 1.361 20 M HN -0.277 7.899 8.290 -0.005 0.112 0.408 21 F N 0.434 120.353 119.950 -0.051 0.000 2.069 21 F HA -0.402 4.125 4.527 -0.000 0.000 0.298 21 F C 1.844 177.635 175.800 -0.014 0.000 1.113 21 F CA 4.343 62.331 58.000 -0.020 0.000 1.214 21 F CB 0.178 39.167 39.000 -0.019 0.000 0.978 21 F HN -0.392 8.037 8.300 0.214 0.000 0.474 22 I N -4.190 116.449 120.570 0.116 0.000 2.252 22 I HA -0.563 3.614 4.170 0.011 0.000 0.245 22 I C 1.452 177.538 176.117 -0.051 0.000 1.102 22 I CA 3.064 64.379 61.300 0.025 0.000 1.385 22 I CB -0.621 37.420 38.000 0.068 0.000 1.064 22 I HN -0.772 7.552 8.210 0.190 0.000 0.414 23 A N 0.155 122.954 122.820 -0.036 0.000 1.940 23 A HA -0.307 4.119 4.320 -0.032 -0.126 0.219 23 A C 1.469 179.010 177.584 -0.072 0.000 1.176 23 A CA 2.510 54.521 52.037 -0.042 0.000 0.631 23 A CB -0.480 18.504 19.000 -0.027 0.000 0.814 23 A HN -0.118 8.025 8.150 -0.011 0.000 0.446 24 A N -3.866 118.884 122.820 -0.115 0.000 2.014 24 A HA -0.204 4.058 4.320 -0.096 0.000 0.218 24 A C 1.281 178.763 177.584 -0.171 0.000 1.163 24 A CA 1.796 53.748 52.037 -0.141 0.000 0.652 24 A CB 0.141 19.031 19.000 -0.183 0.000 0.808 24 A HN -0.464 7.602 8.150 -0.123 0.011 0.449 25 Q N -3.929 115.743 119.800 -0.213 0.000 2.319 25 Q HA 0.134 4.374 4.340 -0.166 0.000 0.202 25 Q C 0.309 176.255 176.000 -0.090 0.000 0.896 25 Q CA -0.282 55.414 55.803 -0.178 0.000 0.942 25 Q CB 0.868 29.453 28.738 -0.256 0.000 1.083 25 Q HN -0.424 7.559 8.270 -0.230 0.149 0.510 26 G N -2.200 106.558 108.800 -0.070 0.000 2.294 26 G HA2 -0.065 3.874 3.960 -0.035 0.000 0.061 26 G HA3 -0.065 3.879 3.960 -0.027 0.000 0.061 26 G C -1.360 173.524 174.900 -0.027 0.000 0.835 26 G CA 0.381 45.459 45.100 -0.037 0.000 1.182 26 G HN -0.063 7.993 8.290 -0.083 0.184 0.449 27 G N -1.047 107.745 108.800 -0.014 0.000 3.578 27 G HA2 -0.026 3.930 3.960 -0.008 0.000 0.220 27 G HA3 -0.026 3.927 3.960 -0.012 0.000 0.220 27 G C -0.866 174.033 174.900 -0.001 0.000 0.933 27 G CA 0.064 45.159 45.100 -0.009 0.000 0.847 27 G HN 0.111 8.396 8.290 -0.007 0.000 0.612 28 G N -0.313 108.489 108.800 0.002 0.000 4.566 28 G HA2 0.298 4.262 3.960 0.007 0.000 0.307 28 G HA3 0.298 4.260 3.960 0.003 0.000 0.307 28 G C -0.928 173.979 174.900 0.011 0.000 1.383 28 G CA -0.670 44.434 45.100 0.006 0.000 0.910 28 G HN -0.085 8.205 8.290 -0.000 0.000 0.538 29 R N 1.767 122.279 120.500 0.019 0.000 2.583 29 R HA 0.343 4.696 4.340 0.022 0.000 0.268 29 R C -0.188 176.126 176.300 0.024 0.000 1.101 29 R CA -0.325 55.791 56.100 0.026 0.000 1.180 29 R CB 0.503 30.829 30.300 0.043 0.000 1.128 29 R HN -0.316 7.966 8.270 0.021 0.000 0.568 30 K N 1.033 121.447 120.400 0.024 0.000 1.974 30 K HA -0.043 4.287 4.320 0.016 0.000 0.211 30 K C 0.666 177.281 176.600 0.024 0.000 1.039 30 K CA 0.804 57.103 56.287 0.020 0.000 0.947 30 K CB -0.585 31.924 32.500 0.016 0.000 0.735 30 K HN 0.361 8.626 8.250 0.025 0.000 0.441 31 G N -1.426 107.391 108.800 0.029 0.000 2.504 31 G HA2 -0.154 3.821 3.960 0.025 0.000 0.291 31 G HA3 -0.154 3.828 3.960 0.037 0.000 0.291 31 G C -1.547 173.379 174.900 0.043 0.000 1.345 31 G CA -0.616 44.504 45.100 0.033 0.000 1.090 31 G HN -0.299 8.008 8.290 0.029 0.000 0.591 32 D N -3.315 117.116 120.400 0.051 0.000 2.784 32 D HA 0.064 4.732 4.640 0.047 0.000 0.256 32 D C 1.012 177.364 176.300 0.087 0.000 1.129 32 D CA -1.217 52.816 54.000 0.056 0.000 1.102 32 D CB 2.210 43.036 40.800 0.044 0.000 1.330 32 D HN -0.243 8.157 8.370 0.050 0.000 0.626 33 L N -0.463 120.806 121.223 0.078 0.000 2.083 33 L HA -0.146 4.255 4.340 0.102 0.000 0.209 33 L C 1.106 178.105 176.870 0.214 0.000 1.083 33 L CA 2.683 57.591 54.840 0.113 0.000 0.752 33 L CB -0.051 42.034 42.059 0.044 0.000 0.899 33 L HN 0.137 8.399 8.230 0.054 0.000 0.433 34 S N -1.493 114.290 115.700 0.138 0.000 2.387 34 S HA -0.463 4.091 4.470 0.141 0.000 0.230 34 S C 1.985 176.633 174.600 0.079 0.000 1.035 34 S CA 3.103 61.370 58.200 0.112 0.000 1.014 34 S CB -0.477 62.759 63.200 0.060 0.000 0.836 34 S HN -0.007 8.350 8.310 0.100 0.013 0.466 35 R N 0.602 121.152 120.500 0.083 0.000 2.090 35 R HA -0.281 4.050 4.340 -0.014 0.000 0.228 35 R C 1.388 177.725 176.300 0.062 0.000 1.110 35 R CA 2.947 59.073 56.100 0.043 0.000 0.973 35 R CB -0.320 30.011 30.300 0.052 0.000 0.869 35 R HN -0.682 7.632 8.270 0.094 0.013 0.440 36 F N -0.030 119.917 119.950 -0.005 0.000 2.095 36 F HA -0.295 4.226 4.527 -0.010 0.000 0.298 36 F C 1.234 177.019 175.800 -0.026 0.000 1.104 36 F CA 2.835 60.828 58.000 -0.012 0.000 1.232 36 F CB -0.175 38.826 39.000 0.001 0.000 0.987 36 F HN -0.892 7.511 8.300 0.321 0.090 0.475 37 I N -1.268 119.050 120.570 -0.420 0.000 2.353 37 I HA -0.383 3.181 4.170 -1.010 0.000 0.248 37 I C 1.038 176.980 176.117 -0.291 0.000 1.119 37 I CA 2.329 63.319 61.300 -0.516 0.000 1.417 37 I CB -0.456 37.554 38.000 0.017 0.000 1.078 37 I HN -0.574 7.783 8.210 0.244 0.000 0.421 38 E N 0.935 121.013 120.200 -0.202 0.000 2.058 38 E HA -0.454 3.729 4.350 -0.278 0.000 0.194 38 E C 2.195 178.688 176.600 -0.179 0.000 0.997 38 E CA 4.131 60.403 56.400 -0.214 0.000 0.801 38 E CB -0.381 29.212 29.700 -0.179 0.000 0.746 38 E HN -0.393 7.890 8.360 -0.130 0.000 0.450 39 D N -1.336 118.961 120.400 -0.172 0.000 2.178 39 D HA -0.167 4.408 4.640 -0.108 0.000 0.202 39 D C 2.065 178.266 176.300 -0.164 0.000 0.974 39 D CA 2.876 56.792 54.000 -0.140 0.000 0.841 39 D CB -0.459 40.272 40.800 -0.116 0.000 0.953 39 D HN -0.297 7.971 8.370 -0.171 0.000 0.478 40 A N -0.228 122.437 122.820 -0.258 0.000 1.873 40 A HA -0.144 4.031 4.320 -0.242 0.000 0.215 40 A C 2.183 179.735 177.584 -0.054 0.000 1.186 40 A CA 3.173 55.069 52.037 -0.235 0.000 0.616 40 A CB -0.579 18.172 19.000 -0.414 0.000 0.823 40 A HN -0.642 7.183 8.150 -0.349 0.116 0.442 41 V N -3.965 115.932 119.914 -0.029 0.000 2.427 41 V HA -0.450 3.784 4.120 0.190 0.000 0.248 41 V C 1.476 177.617 176.094 0.079 0.000 1.051 41 V CA 3.565 65.914 62.300 0.081 0.000 1.048 41 V CB -0.725 31.120 31.823 0.037 0.000 0.666 41 V HN 0.045 8.169 8.190 -0.110 0.000 0.456 42 R N 1.044 121.551 120.500 0.012 0.000 2.081 42 R HA -0.337 4.034 4.340 0.051 0.000 0.235 42 R C 1.719 178.095 176.300 0.126 0.000 1.131 42 R CA 2.824 58.948 56.100 0.040 0.000 0.960 42 R CB -0.834 29.453 30.300 -0.022 0.000 0.856 42 R HN -0.397 7.833 8.270 -0.044 0.013 0.436 43 A N -1.201 121.669 122.820 0.082 0.000 1.930 43 A HA -0.192 4.401 4.320 0.454 0.000 0.217 43 A C 2.309 179.954 177.584 0.100 0.000 1.175 43 A CA 2.810 54.955 52.037 0.180 0.000 0.627 43 A CB -0.908 18.058 19.000 -0.057 0.000 0.815 43 A HN -0.517 7.632 8.150 -0.001 0.000 0.443 44 Y N -0.882 119.436 120.300 0.030 0.000 2.163 44 Y HA -0.161 4.327 4.550 -0.104 0.000 0.288 44 Y C 2.508 178.366 175.900 -0.070 0.000 1.136 44 Y CA 2.208 60.276 58.100 -0.054 0.000 1.147 44 Y CB -0.210 38.228 38.460 -0.038 0.000 0.987 44 Y HN -0.714 7.617 8.280 0.085 0.000 0.509 45 L N -1.904 119.429 121.223 0.183 0.000 2.079 45 L HA -0.494 3.893 4.340 0.078 0.000 0.210 45 L C 2.210 179.136 176.870 0.093 0.000 1.081 45 L CA 3.146 58.053 54.840 0.110 0.000 0.752 45 L CB -0.382 41.746 42.059 0.115 0.000 0.896 45 L HN -0.027 8.330 8.230 0.211 0.000 0.433 46 F N -0.926 119.045 119.950 0.035 0.000 2.113 46 F HA -0.360 4.174 4.527 0.012 0.000 0.297 46 F C 1.284 177.096 175.800 0.020 0.000 1.103 46 F CA 2.335 60.343 58.000 0.014 0.000 1.248 46 F CB -0.473 38.522 39.000 -0.009 0.000 0.999 46 F HN -0.463 8.003 8.300 0.292 0.009 0.475 47 E N 0.551 119.928 120.200 -1.371 0.000 2.049 47 E HA -0.446 2.913 4.350 -1.651 0.000 0.198 47 E C 2.544 178.881 176.600 -0.438 0.000 1.007 47 E CA 3.349 59.049 56.400 -1.167 0.000 0.809 47 E CB -0.095 29.186 29.700 -0.698 0.000 0.749 47 E HN -0.515 7.259 8.360 -0.976 0.000 0.450 48 R N -3.700 116.666 120.500 -0.224 0.000 2.237 48 R HA -0.157 4.126 4.340 -0.094 0.000 0.219 48 R C 1.518 177.777 176.300 -0.068 0.000 1.080 48 R CA 1.304 57.343 56.100 -0.101 0.000 0.995 48 R CB -1.087 29.184 30.300 -0.047 0.000 0.875 48 R HN -0.248 7.909 8.270 -0.188 0.000 0.462 49 A N -0.645 122.139 122.820 -0.060 0.000 1.877 49 A HA -0.091 4.238 4.320 0.016 0.000 0.216 49 A C 2.180 179.771 177.584 0.011 0.000 1.186 49 A CA 2.397 54.440 52.037 0.010 0.000 0.620 49 A CB -0.449 18.599 19.000 0.081 0.000 0.822 49 A HN -0.628 7.279 8.150 -0.105 0.180 0.443 50 V N -2.615 117.300 119.914 0.002 0.000 2.324 50 V HA -0.324 3.824 4.120 0.047 0.000 0.250 50 V C 0.728 176.821 176.094 -0.002 0.000 1.060 50 V CA 2.717 65.028 62.300 0.019 0.000 1.042 50 V CB 0.169 32.002 31.823 0.016 0.000 0.650 50 V HN -0.603 7.565 8.190 -0.037 0.000 0.450 51 E N 0.000 120.184 120.200 -0.026 0.000 2.725 51 E HA 0.000 4.344 4.350 -0.011 0.000 0.291 51 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 51 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 51 E HN 0.000 8.324 8.360 -0.051 0.005 0.440