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 1ss3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEAQFKEcYD TCHKEcSDKG NGFTFcEMKC DTDcSVKDVK EKLENYKPKN 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 D HA 0.000 4.646 4.640 0.009 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 E N -2.151 118.064 120.200 0.025 0.000 1.237 2 E HA -0.032 4.327 4.350 0.014 0.000 0.205 2 E C -0.112 176.545 176.600 0.094 0.000 0.979 2 E CA 0.220 56.637 56.400 0.028 0.000 0.945 2 E CB 0.285 29.972 29.700 -0.022 0.000 4.739 2 E HN 0.066 8.453 8.360 0.044 0.000 0.646 3 A N 1.463 124.326 122.820 0.071 0.000 1.877 3 A HA -0.307 4.058 4.320 0.076 0.000 0.216 3 A C 1.282 178.925 177.584 0.099 0.000 1.186 3 A CA 2.902 54.984 52.037 0.075 0.000 0.620 3 A CB -0.301 18.726 19.000 0.046 0.000 0.822 3 A HN 0.112 8.290 8.150 0.047 0.000 0.443 4 Q N -2.426 117.431 119.800 0.096 0.000 2.217 4 Q HA -0.367 4.008 4.340 0.059 0.000 0.209 4 Q C 2.390 178.464 176.000 0.123 0.000 0.988 4 Q CA 2.893 58.751 55.803 0.092 0.000 0.878 4 Q CB -0.081 28.708 28.738 0.085 0.000 0.909 4 Q HN -0.387 8.130 8.270 0.079 -0.200 0.424 5 F N -0.452 119.513 119.950 0.025 0.000 2.262 5 F HA -0.100 4.460 4.527 0.055 0.000 0.292 5 F C 1.006 176.846 175.800 0.068 0.000 1.081 5 F CA 1.999 60.026 58.000 0.045 0.000 1.355 5 F CB 0.683 39.701 39.000 0.029 0.000 1.069 5 F HN -0.670 7.646 8.300 0.296 0.162 0.506 6 K N 0.200 120.797 120.400 0.327 0.000 2.218 6 K HA -0.481 3.989 4.320 0.250 0.000 0.205 6 K C 2.317 178.994 176.600 0.128 0.000 1.046 6 K CA 3.849 60.259 56.287 0.204 0.000 0.933 6 K CB -0.297 32.272 32.500 0.115 0.000 0.728 6 K HN 0.330 8.578 8.250 0.300 0.182 0.454 7 E N -1.297 118.949 120.200 0.078 0.000 2.076 7 E HA -0.170 4.208 4.350 0.047 0.000 0.190 7 E C 1.828 178.425 176.600 -0.006 0.000 0.979 7 E CA 3.590 60.011 56.400 0.036 0.000 0.807 7 E CB -0.066 29.648 29.700 0.023 0.000 0.761 7 E HN 0.279 8.661 8.360 0.089 0.031 0.454 8 c N 1.464 120.018 118.600 -0.076 0.000 2.446 8 c HA -0.264 4.232 4.570 -0.124 0.000 0.277 8 c C 1.601 175.594 174.090 -0.163 0.000 1.275 8 c CA 3.456 59.682 56.329 -0.171 0.000 1.727 8 c CB -2.062 40.252 42.510 -0.326 0.000 2.010 8 c HN -0.329 7.733 8.230 -0.077 0.122 0.486 9 Y N 0.664 120.792 120.300 -0.287 0.000 2.114 9 Y HA -0.461 3.979 4.550 -0.182 0.000 0.284 9 Y C 1.940 177.814 175.900 -0.043 0.000 1.143 9 Y CA 4.116 62.126 58.100 -0.149 0.000 1.135 9 Y CB -0.062 38.395 38.460 -0.004 0.000 0.980 9 Y HN 0.780 8.893 8.280 -0.093 0.110 0.499 10 D N -2.155 118.382 120.400 0.227 0.000 2.084 10 D HA -0.342 4.392 4.640 0.157 0.000 0.194 10 D C 2.240 178.568 176.300 0.047 0.000 0.990 10 D CA 3.910 57.991 54.000 0.135 0.000 0.826 10 D CB -0.066 40.798 40.800 0.107 0.000 0.971 10 D HN -0.162 8.352 8.370 0.239 0.000 0.453 11 T N 2.582 117.143 114.554 0.012 0.000 2.746 11 T HA -0.323 4.024 4.350 -0.006 0.000 0.267 11 T C 1.765 176.431 174.700 -0.057 0.000 1.039 11 T CA 5.032 67.120 62.100 -0.019 0.000 1.142 11 T CB -0.139 68.713 68.868 -0.028 0.000 0.866 11 T HN -0.013 8.134 8.240 0.021 0.106 0.444 12 C N 3.078 122.317 119.300 -0.102 0.000 2.413 12 C HA -0.491 3.883 4.460 -0.143 0.000 0.276 12 C C 1.392 176.270 174.990 -0.186 0.000 1.236 12 C CA 3.504 62.424 59.018 -0.164 0.000 1.735 12 C CB -1.837 25.762 27.740 -0.236 0.000 2.031 12 C HN 0.535 8.580 8.230 -0.101 0.124 0.474 13 H N 1.718 120.618 119.070 -0.283 0.000 2.390 13 H HA -0.366 3.963 4.556 -0.378 0.000 0.298 13 H C 2.314 177.503 175.328 -0.232 0.000 1.106 13 H CA 4.135 59.986 56.048 -0.328 0.000 1.297 13 H CB -0.197 29.330 29.762 -0.391 0.000 1.375 13 H HN 0.173 8.222 8.280 -0.092 0.176 0.509 14 K N -0.736 119.653 120.400 -0.019 0.000 1.978 14 K HA -0.383 3.940 4.320 0.004 0.000 0.214 14 K C 2.326 178.886 176.600 -0.068 0.000 1.049 14 K CA 3.519 59.791 56.287 -0.024 0.000 0.939 14 K CB -0.261 32.235 32.500 -0.008 0.000 0.721 14 K HN -0.344 7.802 8.250 0.002 0.104 0.441 15 E N -1.877 118.274 120.200 -0.082 0.000 2.409 15 E HA -0.213 4.098 4.350 -0.065 0.000 0.198 15 E C 2.026 178.553 176.600 -0.122 0.000 1.024 15 E CA 2.035 58.383 56.400 -0.086 0.000 0.861 15 E CB 0.016 29.670 29.700 -0.078 0.000 0.788 15 E HN -0.545 7.766 8.360 -0.081 0.000 0.521 16 c N -0.489 117.995 118.600 -0.194 0.000 2.631 16 c HA -0.189 4.266 4.570 -0.191 0.000 0.283 16 c C 1.879 175.835 174.090 -0.222 0.000 1.295 16 c CA 2.043 58.218 56.329 -0.257 0.000 1.697 16 c CB -1.152 41.086 42.510 -0.453 0.000 2.128 16 c HN 0.258 8.115 8.230 -0.205 0.250 0.503 17 S N 1.866 117.398 115.700 -0.280 0.000 2.420 17 S HA -0.343 4.221 4.470 -0.143 -0.179 0.237 17 S C 2.154 176.712 174.600 -0.070 0.000 1.023 17 S CA 3.527 61.633 58.200 -0.156 0.000 0.991 17 S CB -0.377 62.763 63.200 -0.101 0.000 0.792 17 S HN 0.333 8.307 8.310 -0.385 0.105 0.488 18 D N 2.254 122.613 120.400 -0.068 0.000 2.158 18 D HA -0.257 4.366 4.640 -0.027 0.000 0.197 18 D C 1.427 177.706 176.300 -0.034 0.000 0.995 18 D CA 2.609 56.584 54.000 -0.041 0.000 0.846 18 D CB 0.036 40.809 40.800 -0.044 0.000 0.941 18 D HN -0.520 7.750 8.370 -0.094 0.044 0.456 19 K N -3.015 117.361 120.400 -0.040 0.000 2.442 19 K HA -0.234 4.074 4.320 -0.022 0.000 0.199 19 K C 0.979 177.568 176.600 -0.018 0.000 1.044 19 K CA 0.497 56.771 56.287 -0.023 0.000 0.941 19 K CB 0.144 32.639 32.500 -0.008 0.000 0.759 19 K HN -0.211 7.874 8.250 -0.059 0.130 0.472 20 G N -1.581 107.208 108.800 -0.018 0.000 2.159 20 G HA2 -0.402 3.602 3.960 -0.005 0.000 0.256 20 G HA3 -0.402 3.549 3.960 -0.015 0.000 0.256 20 G C -0.511 174.382 174.900 -0.011 0.000 0.977 20 G CA 0.441 45.534 45.100 -0.012 0.000 0.652 20 G HN 0.218 8.274 8.290 -0.025 0.218 0.531 21 N N 0.707 119.405 118.700 -0.004 0.000 2.263 21 N HA -0.066 4.638 4.740 -0.059 0.000 0.239 21 N C 0.482 176.024 175.510 0.053 0.000 1.317 21 N CA -0.756 52.299 53.050 0.009 0.000 0.909 21 N CB -0.179 38.382 38.487 0.124 0.000 1.171 21 N HN -0.309 8.026 8.380 -0.002 0.043 0.492 22 G N -3.836 105.022 108.800 0.097 0.000 2.507 22 G HA2 0.067 4.117 3.960 0.150 0.000 0.271 22 G HA3 0.067 4.127 3.960 0.167 0.000 0.271 22 G C 0.333 175.378 174.900 0.241 0.000 1.189 22 G CA -1.193 44.007 45.100 0.167 0.000 0.859 22 G HN 0.047 8.377 8.290 0.065 0.000 0.542 23 F N 1.919 121.964 119.950 0.157 0.000 2.046 23 F HA -0.324 4.381 4.527 0.296 0.000 0.297 23 F C 1.746 177.715 175.800 0.281 0.000 1.123 23 F CA 3.355 61.516 58.000 0.269 0.000 1.199 23 F CB 0.024 39.179 39.000 0.258 0.000 0.972 23 F HN 0.325 8.869 8.300 0.407 0.000 0.474 24 T N 0.473 115.385 114.554 0.598 0.000 2.607 24 T HA -0.489 4.155 4.350 0.490 0.000 0.267 24 T C 1.462 176.341 174.700 0.298 0.000 1.049 24 T CA 5.270 67.623 62.100 0.420 0.000 1.162 24 T CB -0.306 68.726 68.868 0.274 0.000 0.863 24 T HN -0.043 8.512 8.240 0.525 0.000 0.424 25 F N 1.819 121.837 119.950 0.114 0.000 2.161 25 F HA -0.302 4.253 4.527 0.047 0.000 0.300 25 F C 1.375 177.159 175.800 -0.028 0.000 1.089 25 F CA 2.723 60.746 58.000 0.039 0.000 1.282 25 F CB -0.129 38.880 39.000 0.014 0.000 1.010 25 F HN -0.251 8.293 8.300 0.407 0.000 0.485 26 c N -0.422 118.117 118.600 -0.101 0.000 2.425 26 c HA -0.353 3.912 4.570 -0.509 0.000 0.277 26 c C 2.297 176.147 174.090 -0.400 0.000 1.280 26 c CA 3.437 59.512 56.329 -0.423 0.000 1.744 26 c CB -2.222 39.828 42.510 -0.767 0.000 1.989 26 c HN 0.098 8.296 8.230 0.131 0.111 0.491 27 E N 0.802 120.954 120.200 -0.079 0.000 2.001 27 E HA -0.428 3.830 4.350 -0.154 0.000 0.195 27 E C 2.380 178.959 176.600 -0.036 0.000 1.002 27 E CA 3.635 60.059 56.400 0.040 0.000 0.819 27 E CB -0.161 29.760 29.700 0.369 0.000 0.769 27 E HN -0.142 8.131 8.360 0.097 0.145 0.454 28 M N -2.168 117.430 119.600 -0.003 0.000 2.260 28 M HA -0.328 4.195 4.480 0.071 0.000 0.261 28 M C 2.402 178.613 176.300 -0.149 0.000 1.066 28 M CA 3.913 59.198 55.300 -0.025 0.000 1.082 28 M CB -0.074 32.514 32.600 -0.019 0.000 1.388 28 M HN -0.299 8.025 8.290 0.056 0.000 0.419 29 K N -0.323 119.870 120.400 -0.345 0.000 2.020 29 K HA -0.117 4.022 4.320 -0.302 0.000 0.206 29 K C 1.998 178.416 176.600 -0.302 0.000 1.038 29 K CA 2.950 58.998 56.287 -0.399 0.000 0.947 29 K CB 0.195 32.279 32.500 -0.693 0.000 0.744 29 K HN -0.562 7.292 8.250 -0.391 0.161 0.442 30 C N -0.327 118.736 119.300 -0.396 0.000 2.397 30 C HA -0.234 4.007 4.460 -0.365 0.000 0.282 30 C C 2.686 177.459 174.990 -0.362 0.000 1.252 30 C CA 3.252 61.994 59.018 -0.460 0.000 1.811 30 C CB -2.485 24.830 27.740 -0.708 0.000 2.027 30 C HN 0.567 8.403 8.230 -0.456 0.121 0.503 31 D N 0.722 121.027 120.400 -0.157 0.000 2.077 31 D HA -0.189 4.888 4.640 0.729 0.000 0.193 31 D C 1.919 178.364 176.300 0.241 0.000 0.989 31 D CA 3.041 57.235 54.000 0.323 0.000 0.831 31 D CB -0.202 40.817 40.800 0.364 0.000 0.979 31 D HN 0.450 8.662 8.370 -0.213 0.030 0.449 32 T N -0.342 114.265 114.554 0.088 0.000 3.035 32 T HA -0.253 4.168 4.350 0.118 0.000 0.268 32 T C 0.396 175.102 174.700 0.011 0.000 1.109 32 T CA 3.569 65.706 62.100 0.061 0.000 1.119 32 T CB 0.077 68.954 68.868 0.016 0.000 0.900 32 T HN -0.391 7.863 8.240 0.022 0.000 0.503 33 D N 3.225 123.589 120.400 -0.060 0.000 2.095 33 D HA -0.218 4.371 4.640 -0.086 0.000 0.192 33 D C 1.242 177.491 176.300 -0.085 0.000 0.990 33 D CA 3.200 57.140 54.000 -0.101 0.000 0.836 33 D CB 0.281 40.977 40.800 -0.174 0.000 0.979 33 D HN 0.211 8.291 8.370 -0.090 0.236 0.447 34 c N 1.072 119.584 118.600 -0.146 0.000 3.305 34 c HA -0.042 4.449 4.570 -0.133 0.000 0.566 34 c C -1.449 172.618 174.090 -0.038 0.000 1.178 34 c CA 0.048 56.259 56.329 -0.196 0.000 1.317 34 c CB -3.112 39.128 42.510 -0.451 0.000 1.634 34 c HN -0.405 7.708 8.230 -0.195 0.000 0.643 35 S N -0.094 115.647 115.700 0.069 0.000 2.608 35 S HA 0.133 4.714 4.470 0.185 0.000 0.285 35 S C -1.865 172.785 174.600 0.083 0.000 1.108 35 S CA 0.013 58.309 58.200 0.161 0.000 0.858 35 S CB 2.383 65.760 63.200 0.295 0.000 1.077 35 S HN -0.085 8.131 8.310 0.013 0.102 0.450 36 V N 2.609 122.566 119.914 0.073 0.000 3.641 36 V HA 0.071 4.211 4.120 0.033 0.000 0.286 36 V C -0.596 175.523 176.094 0.042 0.000 1.027 36 V CA 0.285 62.611 62.300 0.044 0.000 1.032 36 V CB 0.702 32.547 31.823 0.036 0.000 1.238 36 V HN 0.103 8.345 8.190 0.087 0.000 0.439 37 K N -0.675 119.743 120.400 0.029 0.000 2.398 37 K HA 0.114 4.450 4.320 0.026 0.000 0.264 37 K C -1.816 174.795 176.600 0.018 0.000 0.766 37 K CA -0.610 55.692 56.287 0.025 0.000 0.607 37 K CB 1.388 33.904 32.500 0.025 0.000 1.312 37 K HN -0.183 8.081 8.250 0.024 0.000 0.334 38 D N 1.016 121.426 120.400 0.016 0.000 2.788 38 D HA 0.278 4.926 4.640 0.013 0.000 0.247 38 D C -1.119 175.189 176.300 0.013 0.000 1.236 38 D CA 0.133 54.141 54.000 0.014 0.000 0.898 38 D CB 0.814 41.621 40.800 0.013 0.000 1.401 38 D HN 0.045 8.425 8.370 0.017 0.000 0.549 39 V N 3.190 123.112 119.914 0.012 0.000 2.629 39 V HA 0.080 4.208 4.120 0.013 0.000 0.263 39 V C -0.618 175.483 176.094 0.011 0.000 0.959 39 V CA -0.543 61.764 62.300 0.012 0.000 0.869 39 V CB 1.103 32.933 31.823 0.012 0.000 1.060 39 V HN 0.158 8.355 8.190 0.011 0.000 0.474 40 K N 4.860 125.267 120.400 0.012 0.000 2.559 40 K HA -0.144 4.183 4.320 0.011 0.000 0.279 40 K C -0.235 176.372 176.600 0.012 0.000 0.967 40 K CA 0.498 56.792 56.287 0.011 0.000 1.000 40 K CB 0.430 32.936 32.500 0.011 0.000 0.890 40 K HN 0.115 8.372 8.250 0.012 0.000 0.501 41 E N 1.463 121.670 120.200 0.012 0.000 2.447 41 E HA -0.243 4.115 4.350 0.012 0.000 0.259 41 E C 0.592 177.201 176.600 0.015 0.000 1.196 41 E CA 0.824 57.232 56.400 0.013 0.000 0.995 41 E CB 0.644 30.352 29.700 0.014 0.000 0.974 41 E HN 0.030 8.397 8.360 0.011 0.000 0.465 42 K N 3.041 123.451 120.400 0.016 0.000 2.356 42 K HA 0.162 4.492 4.320 0.018 0.000 0.243 42 K C -0.545 176.069 176.600 0.023 0.000 1.072 42 K CA -0.817 55.481 56.287 0.019 0.000 1.014 42 K CB -1.149 31.361 32.500 0.017 0.000 1.523 42 K HN 0.213 8.472 8.250 0.016 0.000 0.455 43 L N 0.735 121.972 121.223 0.023 0.000 2.536 43 L HA -0.084 4.274 4.340 0.030 0.000 0.294 43 L C -0.090 176.802 176.870 0.038 0.000 1.257 43 L CA 1.276 56.133 54.840 0.028 0.000 0.850 43 L CB 0.609 42.681 42.059 0.022 0.000 1.105 43 L HN 0.146 8.388 8.230 0.020 0.000 0.517 44 E N 0.671 120.903 120.200 0.052 0.000 2.449 44 E HA 0.500 4.889 4.350 0.065 0.000 0.278 44 E C -1.720 174.941 176.600 0.101 0.000 1.059 44 E CA -0.790 55.657 56.400 0.078 0.000 0.854 44 E CB 2.300 32.053 29.700 0.088 0.000 1.465 44 E HN 0.498 8.888 8.360 0.051 0.000 0.462 45 N N -1.381 117.416 118.700 0.163 0.000 4.310 45 N HA 0.203 5.040 4.740 0.160 0.000 0.212 45 N C -2.100 173.560 175.510 0.250 0.000 1.277 45 N CA -0.288 52.846 53.050 0.141 0.000 0.854 45 N CB 1.146 39.628 38.487 -0.008 0.000 1.480 45 N HN 0.341 8.833 8.380 0.187 0.000 0.489 46 Y N -2.100 118.201 120.300 0.001 0.000 2.705 46 Y HA 0.559 5.110 4.550 0.001 0.000 0.332 46 Y C -1.656 174.244 175.900 0.001 0.000 1.221 46 Y CA -0.940 57.161 58.100 0.001 0.000 1.059 46 Y CB 1.999 40.459 38.460 0.001 0.000 1.298 46 Y HN 0.029 7.990 8.280 -0.532 0.000 0.459 47 K N 2.352 122.813 120.400 0.102 0.000 2.606 47 K HA 0.301 4.582 4.320 -0.065 0.000 0.196 47 K C -2.530 174.121 176.600 0.085 0.000 1.048 47 K CA -1.887 54.413 56.287 0.023 0.000 1.017 47 K CB 0.274 32.784 32.500 0.016 0.000 1.413 47 K HN 0.263 8.635 8.250 0.204 0.000 0.568 48 P HA 0.063 4.580 4.420 0.161 0.000 0.271 48 P C -0.464 176.873 177.300 0.062 0.000 1.216 48 P CA -0.520 62.667 63.100 0.145 0.000 0.771 48 P CB 0.555 32.382 31.700 0.211 0.000 0.864 49 K N 2.350 122.782 120.400 0.054 0.000 2.457 49 K HA -0.177 4.157 4.320 0.024 0.000 0.269 49 K C 0.259 176.874 176.600 0.024 0.000 0.969 49 K CA 0.136 56.442 56.287 0.031 0.000 0.921 49 K CB 0.721 33.238 32.500 0.028 0.000 0.940 49 K HN -0.034 8.255 8.250 0.064 0.000 0.517 50 N N 0.000 118.709 118.700 0.015 0.000 0.000 50 N HA 0.000 4.744 4.740 0.007 0.000 0.000 50 N CA 0.000 53.056 53.050 0.010 0.000 0.000 50 N CB 0.000 38.491 38.487 0.006 0.000 0.000 50 N HN 0.000 8.388 8.380 0.013 0.000 0.000