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_A 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 2.480 121.177 118.700 -0.005 0.000 2.500 2 N HA 0.266 5.005 4.740 -0.002 0.000 0.291 2 N C -0.709 174.798 175.510 -0.005 0.000 1.092 2 N CA 0.703 53.752 53.050 -0.002 0.000 0.890 2 N CB 1.306 39.796 38.487 0.005 0.000 1.466 2 N HN -0.048 8.328 8.380 -0.006 0.000 0.507 3 T N 0.985 115.533 114.554 -0.010 0.000 2.937 3 T HA -0.139 4.188 4.350 -0.038 0.000 0.316 3 T C -0.504 174.194 174.700 -0.003 0.000 1.079 3 T CA -0.118 61.969 62.100 -0.021 0.000 1.131 3 T CB 0.704 69.560 68.868 -0.020 0.000 1.000 3 T HN -0.089 8.146 8.240 -0.008 0.000 0.549 4 V N 2.359 122.266 119.914 -0.012 0.000 2.617 4 V HA 0.102 4.255 4.120 0.056 0.000 0.298 4 V C 0.209 176.354 176.094 0.085 0.000 1.048 4 V CA -0.730 61.598 62.300 0.046 0.000 0.964 4 V CB 1.509 33.368 31.823 0.061 0.000 1.004 4 V HN -0.017 8.141 8.190 -0.054 0.000 0.466 5 R N 4.299 124.881 120.500 0.136 0.000 2.196 5 R HA 0.089 4.511 4.340 0.136 0.000 0.340 5 R C -0.775 175.707 176.300 0.303 0.000 1.043 5 R CA -0.384 55.814 56.100 0.164 0.000 0.883 5 R CB 0.394 30.758 30.300 0.107 0.000 1.078 5 R HN 0.144 8.488 8.270 0.124 0.000 0.462 6 W N 3.771 125.080 121.300 0.015 0.000 2.365 6 W HA 0.064 4.732 4.660 0.012 0.000 0.316 6 W C -0.303 176.226 176.519 0.016 0.000 1.164 6 W CA -0.670 56.684 57.345 0.015 0.000 1.204 6 W CB 0.930 30.401 29.460 0.019 0.000 1.213 6 W HN 0.245 8.636 8.180 0.351 0.000 0.539 7 N N 4.658 123.364 118.700 0.010 0.000 2.491 7 N HA 0.277 5.044 4.740 0.045 0.000 0.274 7 N C -1.315 174.137 175.510 -0.097 0.000 1.023 7 N CA -0.297 52.745 53.050 -0.014 0.000 0.902 7 N CB 1.733 40.206 38.487 -0.023 0.000 1.267 7 N HN 0.195 8.474 8.380 -0.168 0.000 0.503 8 I N -0.222 120.322 120.570 -0.044 0.000 2.802 8 I HA 0.323 4.424 4.170 -0.116 0.000 0.298 8 I C -1.362 174.742 176.117 -0.021 0.000 1.176 8 I CA -0.387 60.869 61.300 -0.074 0.000 1.025 8 I CB 2.149 40.094 38.000 -0.091 0.000 1.243 8 I HN 0.033 8.253 8.210 0.018 0.000 0.424 9 A N 5.423 128.226 122.820 -0.029 0.000 2.317 9 A HA 0.446 4.767 4.320 0.002 0.000 0.327 9 A C -0.962 176.621 177.584 -0.002 0.000 1.178 9 A CA -0.676 51.356 52.037 -0.010 0.000 0.817 9 A CB 0.378 19.367 19.000 -0.017 0.000 1.189 9 A HN 0.199 8.320 8.150 -0.050 0.000 0.489 10 V N -1.840 118.081 119.914 0.010 0.000 3.181 10 V HA 0.370 4.495 4.120 0.009 0.000 0.308 10 V C -1.236 174.866 176.094 0.013 0.000 1.214 10 V CA -1.354 60.956 62.300 0.015 0.000 1.053 10 V CB 2.689 34.533 31.823 0.034 0.000 1.069 10 V HN 0.021 8.219 8.190 0.013 0.000 0.441 11 S N 0.666 116.373 115.700 0.012 0.000 2.564 11 S HA 0.337 4.811 4.470 0.006 0.000 0.278 11 S C 0.422 175.028 174.600 0.010 0.000 1.333 11 S CA -1.794 56.412 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 0.171 8.490 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 0.395 177.697 177.300 0.004 0.000 1.142 12 P CA 1.636 64.739 63.100 0.005 0.000 0.778 12 P CB 0.080 31.783 31.700 0.004 0.000 0.764 13 D N -2.961 117.443 120.400 0.007 0.000 2.224 13 D HA -0.221 4.422 4.640 0.006 0.000 0.205 13 D C 1.836 178.141 176.300 0.008 0.000 0.965 13 D CA 2.759 56.763 54.000 0.008 0.000 0.852 13 D CB -0.540 40.267 40.800 0.011 0.000 0.947 13 D HN 0.285 8.585 8.370 0.008 0.075 0.494 14 V N -3.442 116.479 119.914 0.011 0.000 2.379 14 V HA -0.257 3.874 4.120 0.019 0.000 0.245 14 V C 1.076 177.161 176.094 -0.016 0.000 1.044 14 V CA 3.447 65.755 62.300 0.014 0.000 1.036 14 V CB 0.279 32.123 31.823 0.034 0.000 0.664 14 V HN -0.102 7.950 8.190 0.013 0.146 0.453 15 D N -0.648 119.744 120.400 -0.014 0.000 2.097 15 D HA -0.457 4.148 4.640 -0.059 0.000 0.195 15 D C 1.619 177.889 176.300 -0.050 0.000 0.989 15 D CA 3.803 57.781 54.000 -0.037 0.000 0.827 15 D CB 0.109 40.900 40.800 -0.014 0.000 0.966 15 D HN -0.666 7.704 8.370 -0.001 0.000 0.456 16 Q N -0.666 119.118 119.800 -0.026 0.000 2.096 16 Q HA -0.363 3.964 4.340 -0.021 0.000 0.204 16 Q C 2.383 178.369 176.000 -0.023 0.000 0.982 16 Q CA 3.341 59.132 55.803 -0.020 0.000 0.850 16 Q CB -0.074 28.660 28.738 -0.007 0.000 0.901 16 Q HN -0.549 7.712 8.270 -0.015 0.000 0.422 17 S N -0.078 115.609 115.700 -0.021 0.000 2.382 17 S HA -0.292 4.190 4.470 0.019 0.000 0.228 17 S C 2.214 176.783 174.600 -0.051 0.000 1.027 17 S CA 3.625 61.820 58.200 -0.008 0.000 0.991 17 S CB -0.285 62.918 63.200 0.005 0.000 0.823 17 S HN -0.576 7.720 8.310 -0.018 0.003 0.469 18 V N 3.645 123.461 119.914 -0.164 0.000 2.295 18 V HA -0.486 3.295 4.120 -0.565 0.000 0.246 18 V C 1.826 177.800 176.094 -0.199 0.000 1.049 18 V CA 4.735 66.800 62.300 -0.391 0.000 1.024 18 V CB -0.647 30.856 31.823 -0.533 0.000 0.648 18 V HN -0.070 7.953 8.190 -0.138 0.084 0.447 19 R N -1.398 119.034 120.500 -0.113 0.000 2.115 19 R HA -0.283 4.026 4.340 -0.051 0.000 0.230 19 R C 2.653 178.951 176.300 -0.004 0.000 1.111 19 R CA 3.228 59.299 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 -0.454 7.750 8.270 -0.111 0.000 0.445 20 M N -0.430 119.177 119.600 0.011 0.000 2.117 20 M HA -0.364 4.122 4.480 0.009 0.000 0.262 20 M C 2.052 178.389 176.300 0.063 0.000 1.065 20 M CA 3.944 59.263 55.300 0.031 0.000 1.114 20 M CB -0.259 32.366 32.600 0.042 0.000 1.361 20 M HN -0.276 7.899 8.290 -0.005 0.112 0.408 21 F N 0.440 120.359 119.950 -0.052 0.000 2.069 21 F HA -0.401 4.126 4.527 -0.000 0.000 0.298 21 F C 1.843 177.635 175.800 -0.014 0.000 1.113 21 F CA 4.340 62.328 58.000 -0.020 0.000 1.214 21 F CB 0.173 39.161 39.000 -0.019 0.000 0.978 21 F HN -0.389 8.040 8.300 0.214 0.000 0.474 22 I N -4.179 116.457 120.570 0.110 0.000 2.252 22 I HA -0.562 3.610 4.170 0.004 0.000 0.245 22 I C 1.453 177.538 176.117 -0.053 0.000 1.102 22 I CA 3.065 64.377 61.300 0.021 0.000 1.385 22 I CB -0.621 37.418 38.000 0.066 0.000 1.064 22 I HN -0.768 7.554 8.210 0.188 0.000 0.414 23 A N 0.153 122.951 122.820 -0.037 0.000 1.940 23 A HA -0.309 4.115 4.320 -0.033 -0.124 0.219 23 A C 1.466 179.006 177.584 -0.073 0.000 1.176 23 A CA 2.515 54.526 52.037 -0.043 0.000 0.631 23 A CB -0.480 18.504 19.000 -0.027 0.000 0.814 23 A HN -0.120 8.023 8.150 -0.012 0.000 0.446 24 A N -3.850 118.901 122.820 -0.116 0.000 2.014 24 A HA -0.205 4.057 4.320 -0.096 0.000 0.218 24 A C 1.289 178.770 177.584 -0.171 0.000 1.163 24 A CA 1.800 53.752 52.037 -0.141 0.000 0.652 24 A CB 0.137 19.028 19.000 -0.181 0.000 0.808 24 A HN -0.466 7.600 8.150 -0.123 0.010 0.449 25 Q N -3.928 115.743 119.800 -0.215 0.000 2.319 25 Q HA 0.131 4.370 4.340 -0.168 0.000 0.202 25 Q C 0.295 176.239 176.000 -0.092 0.000 0.896 25 Q CA -0.267 55.427 55.803 -0.182 0.000 0.942 25 Q CB 0.847 29.427 28.738 -0.263 0.000 1.083 25 Q HN -0.426 7.555 8.270 -0.233 0.149 0.510 26 G N -2.213 106.544 108.800 -0.072 0.000 2.294 26 G HA2 -0.064 3.874 3.960 -0.036 0.000 0.061 26 G HA3 -0.064 3.879 3.960 -0.028 0.000 0.061 26 G C -1.356 173.527 174.900 -0.028 0.000 0.835 26 G CA 0.381 45.458 45.100 -0.039 0.000 1.182 26 G HN -0.067 7.988 8.290 -0.084 0.185 0.449 27 G N -1.048 107.743 108.800 -0.015 0.000 3.578 27 G HA2 -0.025 3.930 3.960 -0.009 0.000 0.220 27 G HA3 -0.025 3.928 3.960 -0.012 0.000 0.220 27 G C -0.868 174.031 174.900 -0.001 0.000 0.933 27 G CA 0.068 45.162 45.100 -0.009 0.000 0.847 27 G HN 0.110 8.395 8.290 -0.009 0.000 0.612 28 G N -0.313 108.487 108.800 0.001 0.000 4.566 28 G HA2 0.297 4.261 3.960 0.007 0.000 0.307 28 G HA3 0.297 4.258 3.960 0.003 0.000 0.307 28 G C -0.926 173.981 174.900 0.011 0.000 1.383 28 G CA -0.659 44.444 45.100 0.006 0.000 0.910 28 G HN -0.086 8.204 8.290 -0.001 0.000 0.538 29 R N 1.767 122.278 120.500 0.019 0.000 2.583 29 R HA 0.338 4.691 4.340 0.022 0.000 0.268 29 R C -0.191 176.123 176.300 0.024 0.000 1.101 29 R CA -0.316 55.800 56.100 0.026 0.000 1.180 29 R CB 0.497 30.823 30.300 0.043 0.000 1.128 29 R HN -0.315 7.967 8.270 0.021 0.000 0.568 30 K N 1.038 121.452 120.400 0.024 0.000 1.974 30 K HA -0.032 4.298 4.320 0.016 0.000 0.211 30 K C 0.910 177.524 176.600 0.024 0.000 1.039 30 K CA 0.800 57.099 56.287 0.020 0.000 0.947 30 K CB -0.579 31.930 32.500 0.016 0.000 0.735 30 K HN 0.336 8.601 8.250 0.025 0.000 0.441 31 G N -1.433 107.385 108.800 0.029 0.000 2.504 31 G HA2 -0.153 3.822 3.960 0.025 0.000 0.291 31 G HA3 -0.153 3.829 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 -0.620 44.500 45.100 0.033 0.000 1.090 31 G HN -0.299 8.009 8.290 0.029 0.000 0.591 32 D N -3.312 117.119 120.400 0.052 0.000 2.784 32 D HA 0.063 4.732 4.640 0.048 0.000 0.256 32 D C 1.010 177.362 176.300 0.088 0.000 1.129 32 D CA -1.212 52.822 54.000 0.056 0.000 1.102 32 D CB 2.193 43.020 40.800 0.044 0.000 1.330 32 D HN -0.246 8.154 8.370 0.051 0.000 0.626 33 L N -0.474 120.796 121.223 0.078 0.000 2.083 33 L HA -0.142 4.260 4.340 0.103 0.000 0.209 33 L C 1.104 178.103 176.870 0.215 0.000 1.083 33 L CA 2.681 57.589 54.840 0.114 0.000 0.752 33 L CB -0.047 42.039 42.059 0.045 0.000 0.899 33 L HN 0.136 8.398 8.230 0.054 0.000 0.433 34 S N -1.473 114.310 115.700 0.139 0.000 2.387 34 S HA -0.463 4.092 4.470 0.142 0.000 0.230 34 S C 1.982 176.630 174.600 0.080 0.000 1.035 34 S CA 3.113 61.380 58.200 0.112 0.000 1.014 34 S CB -0.475 62.761 63.200 0.060 0.000 0.836 34 S HN -0.007 8.350 8.310 0.101 0.013 0.466 35 R N 0.605 121.155 120.500 0.084 0.000 2.090 35 R HA -0.282 4.050 4.340 -0.014 0.000 0.228 35 R C 1.388 177.725 176.300 0.063 0.000 1.110 35 R CA 2.952 59.078 56.100 0.044 0.000 0.973 35 R CB -0.320 30.012 30.300 0.053 0.000 0.869 35 R HN -0.685 7.629 8.270 0.095 0.013 0.440 36 F N -0.039 119.909 119.950 -0.004 0.000 2.095 36 F HA -0.295 4.228 4.527 -0.007 0.000 0.298 36 F C 1.236 177.022 175.800 -0.023 0.000 1.104 36 F CA 2.830 60.824 58.000 -0.009 0.000 1.232 36 F CB -0.175 38.827 39.000 0.003 0.000 0.987 36 F HN -0.893 7.510 8.300 0.322 0.090 0.475 37 I N -1.273 119.043 120.570 -0.423 0.000 2.353 37 I HA -0.383 3.179 4.170 -1.014 0.000 0.248 37 I C 1.036 176.979 176.117 -0.290 0.000 1.119 37 I CA 2.320 63.309 61.300 -0.518 0.000 1.417 37 I CB -0.457 37.553 38.000 0.016 0.000 1.078 37 I HN -0.575 7.782 8.210 0.244 0.000 0.421 38 E N 0.937 121.016 120.200 -0.201 0.000 2.058 38 E HA -0.455 3.730 4.350 -0.276 0.000 0.194 38 E C 2.193 178.686 176.600 -0.178 0.000 0.997 38 E CA 4.132 60.404 56.400 -0.213 0.000 0.801 38 E CB -0.379 29.215 29.700 -0.178 0.000 0.746 38 E HN -0.393 7.890 8.360 -0.129 0.000 0.450 39 D N -1.338 118.959 120.400 -0.170 0.000 2.178 39 D HA -0.168 4.408 4.640 -0.107 0.000 0.202 39 D C 2.065 178.268 176.300 -0.162 0.000 0.974 39 D CA 2.878 56.794 54.000 -0.139 0.000 0.841 39 D CB -0.459 40.272 40.800 -0.115 0.000 0.953 39 D HN -0.296 7.972 8.370 -0.170 0.000 0.478 40 A N -0.220 122.446 122.820 -0.256 0.000 1.873 40 A HA -0.146 4.031 4.320 -0.239 0.000 0.215 40 A C 2.182 179.735 177.584 -0.051 0.000 1.186 40 A CA 3.174 55.072 52.037 -0.232 0.000 0.616 40 A CB -0.581 18.172 19.000 -0.411 0.000 0.823 40 A HN -0.643 7.183 8.150 -0.347 0.116 0.442 41 V N -3.977 115.921 119.914 -0.027 0.000 2.515 41 V HA -0.451 3.783 4.120 0.191 0.000 0.250 41 V C 1.477 177.619 176.094 0.080 0.000 1.058 41 V CA 3.561 65.910 62.300 0.083 0.000 1.064 41 V CB -0.724 31.122 31.823 0.039 0.000 0.675 41 V HN 0.041 8.166 8.190 -0.108 0.000 0.461 42 R N 1.036 121.544 120.500 0.013 0.000 2.081 42 R HA -0.333 4.038 4.340 0.052 0.000 0.235 42 R C 1.714 178.090 176.300 0.127 0.000 1.131 42 R CA 2.814 58.939 56.100 0.041 0.000 0.960 42 R CB -0.836 29.451 30.300 -0.021 0.000 0.856 42 R HN -0.401 7.830 8.270 -0.042 0.014 0.436 43 A N -1.175 121.696 122.820 0.084 0.000 1.898 43 A HA -0.192 4.403 4.320 0.457 0.000 0.216 43 A C 2.308 179.952 177.584 0.100 0.000 1.181 43 A CA 2.811 54.956 52.037 0.181 0.000 0.620 43 A CB -0.908 18.059 19.000 -0.055 0.000 0.819 43 A HN -0.515 7.635 8.150 0.001 0.000 0.442 44 Y N -0.881 119.437 120.300 0.030 0.000 2.163 44 Y HA -0.161 4.326 4.550 -0.104 0.000 0.288 44 Y C 2.511 178.370 175.900 -0.070 0.000 1.136 44 Y CA 2.236 60.304 58.100 -0.054 0.000 1.147 44 Y CB -0.205 38.233 38.460 -0.038 0.000 0.987 44 Y HN -0.707 7.625 8.280 0.086 0.000 0.509 45 L N -1.905 119.428 121.223 0.183 0.000 2.079 45 L HA -0.493 3.894 4.340 0.079 0.000 0.210 45 L C 2.204 179.130 176.870 0.094 0.000 1.081 45 L CA 3.141 58.048 54.840 0.111 0.000 0.752 45 L CB -0.379 41.749 42.059 0.115 0.000 0.896 45 L HN -0.029 8.328 8.230 0.211 0.000 0.433 46 F N -0.909 119.061 119.950 0.035 0.000 2.113 46 F HA -0.361 4.173 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 2.338 60.346 58.000 0.014 0.000 1.248 46 F CB -0.478 38.517 39.000 -0.009 0.000 0.999 46 F HN -0.457 8.009 8.300 0.292 0.009 0.475 47 E N 0.544 119.923 120.200 -1.369 0.000 2.049 47 E HA -0.447 2.915 4.350 -1.647 0.000 0.198 47 E C 2.544 178.882 176.600 -0.437 0.000 1.007 47 E CA 3.348 59.050 56.400 -1.164 0.000 0.809 47 E CB -0.096 29.184 29.700 -0.700 0.000 0.749 47 E HN -0.511 7.264 8.360 -0.976 0.000 0.450 48 R N -3.676 116.690 120.500 -0.223 0.000 2.237 48 R HA -0.156 4.127 4.340 -0.094 0.000 0.219 48 R C 1.523 177.783 176.300 -0.067 0.000 1.080 48 R CA 1.298 57.337 56.100 -0.100 0.000 0.995 48 R CB -1.086 29.187 30.300 -0.046 0.000 0.875 48 R HN -0.251 7.907 8.270 -0.187 0.000 0.462 49 A N -1.200 121.585 122.820 -0.059 0.000 1.877 49 A HA -0.231 4.098 4.320 0.016 0.000 0.216 49 A C 1.915 179.506 177.584 0.012 0.000 1.186 49 A CA 2.571 54.615 52.037 0.011 0.000 0.620 49 A CB -0.421 18.627 19.000 0.081 0.000 0.822 49 A HN -0.664 7.244 8.150 -0.104 0.180 0.443 50 V N -2.625 117.290 119.914 0.003 0.000 2.324 50 V HA -0.323 3.825 4.120 0.047 0.000 0.250 50 V C 0.733 176.826 176.094 -0.002 0.000 1.060 50 V CA 2.712 65.023 62.300 0.019 0.000 1.042 50 V CB 0.176 32.009 31.823 0.017 0.000 0.650 50 V HN -0.606 7.562 8.190 -0.035 0.000 0.450 51 E N 0.000 120.185 120.200 -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 0.006 0.440