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 1m57_1_J DATA FIRST_RESID 8 DATA SEQUENCE GHVAGSMDIT QQEKTFAGFV RMVTWAAVVI VAALIFLALA NA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.812 174.900 -0.147 0.000 0.946 8 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 9 H N 0.339 119.406 119.070 -0.004 0.000 2.646 9 H HA 0.493 5.049 4.556 -0.000 0.000 0.325 9 H C -0.516 174.810 175.328 -0.004 0.000 1.075 9 H CA 0.049 56.094 56.048 -0.005 0.000 1.421 9 H CB 2.429 32.188 29.762 -0.004 0.000 1.461 9 H HN -0.025 nan 8.280 nan 0.000 0.525 10 V N 2.579 122.566 119.914 0.121 0.000 3.317 10 V HA 0.123 4.242 4.120 -0.000 0.000 0.363 10 V C 0.271 176.394 176.094 0.047 0.000 1.205 10 V CA -0.707 61.633 62.300 0.067 0.000 1.598 10 V CB 0.508 32.355 31.823 0.040 0.000 0.958 10 V HN 0.960 nan 8.190 nan 0.000 0.534 11 A N 1.017 123.868 122.820 0.052 0.000 2.561 11 A HA 0.458 4.778 4.320 -0.000 0.000 0.251 11 A C 1.638 179.230 177.584 0.013 0.000 1.062 11 A CA 1.333 53.386 52.037 0.027 0.000 0.761 11 A CB -0.305 18.700 19.000 0.008 0.000 0.986 11 A HN 2.140 nan 8.150 nan 0.000 0.510 12 G N 1.340 110.145 108.800 0.009 0.000 2.159 12 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 12 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 12 G C 0.696 175.599 174.900 0.005 0.000 0.977 12 G CA 0.667 45.769 45.100 0.003 0.000 0.652 12 G HN 1.623 nan 8.290 nan 0.000 0.531 13 S N 0.040 115.745 115.700 0.009 0.000 2.526 13 S HA 0.602 5.072 4.470 -0.000 0.000 0.245 13 S C 0.572 175.176 174.600 0.006 0.000 1.103 13 S CA 0.011 58.216 58.200 0.008 0.000 1.095 13 S CB -0.337 62.869 63.200 0.010 0.000 0.826 13 S HN 0.513 nan 8.310 nan 0.000 0.468 14 M N 1.827 121.430 119.600 0.004 0.000 2.318 14 M HA 0.356 4.836 4.480 -0.000 0.000 0.347 14 M C -0.688 175.613 176.300 0.002 0.000 1.175 14 M CA -0.557 54.744 55.300 0.002 0.000 1.075 14 M CB 0.993 33.593 32.600 -0.000 0.000 1.614 14 M HN 0.090 nan 8.290 nan 0.000 0.456 15 D N 4.174 124.576 120.400 0.002 0.000 2.371 15 D HA 0.184 4.824 4.640 -0.000 0.000 0.256 15 D C -0.056 176.246 176.300 0.003 0.000 1.193 15 D CA 0.155 54.157 54.000 0.004 0.000 0.881 15 D CB 0.364 41.166 40.800 0.004 0.000 1.143 15 D HN 0.606 nan 8.370 nan 0.000 0.473 16 I N 2.717 123.290 120.570 0.006 0.000 3.856 16 I HA 0.029 4.199 4.170 -0.000 0.000 0.330 16 I C 1.806 177.932 176.117 0.015 0.000 1.546 16 I CA -0.265 61.039 61.300 0.006 0.000 1.132 16 I CB 0.400 38.401 38.000 0.003 0.000 1.157 16 I HN 0.230 nan 8.210 nan 0.000 0.440 17 T N 0.600 115.163 114.554 0.015 0.000 2.708 17 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 17 T C 1.968 176.683 174.700 0.025 0.000 1.037 17 T CA 1.514 63.626 62.100 0.020 0.000 1.146 17 T CB -0.055 68.822 68.868 0.016 0.000 0.865 17 T HN 0.339 nan 8.240 nan 0.000 0.435 18 Q N 1.080 120.891 119.800 0.019 0.000 2.061 18 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 18 Q C 2.451 178.470 176.000 0.032 0.000 0.984 18 Q CA 1.593 57.409 55.803 0.022 0.000 0.846 18 Q CB -0.528 28.218 28.738 0.015 0.000 0.902 18 Q HN 0.598 nan 8.270 nan 0.000 0.421 19 Q N 0.891 120.707 119.800 0.026 0.000 2.030 19 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 19 Q C 1.998 178.043 176.000 0.075 0.000 0.986 19 Q CA 1.707 57.527 55.803 0.030 0.000 0.843 19 Q CB -0.165 28.572 28.738 -0.002 0.000 0.904 19 Q HN 0.499 nan 8.270 nan 0.000 0.420 20 E N 0.577 120.825 120.200 0.079 0.000 2.118 20 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 20 E C 1.889 178.562 176.600 0.121 0.000 0.992 20 E CA 1.204 57.681 56.400 0.127 0.000 0.804 20 E CB -0.173 29.582 29.700 0.091 0.000 0.741 20 E HN 0.303 nan 8.360 nan 0.000 0.458 21 K N 1.010 121.457 120.400 0.077 0.000 1.985 21 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 21 K C 2.130 178.779 176.600 0.083 0.000 1.047 21 K CA 2.041 58.364 56.287 0.060 0.000 0.932 21 K CB -0.265 32.258 32.500 0.039 0.000 0.716 21 K HN -0.019 nan 8.250 nan 0.000 0.439 22 T N 1.272 115.881 114.554 0.092 0.000 2.624 22 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 22 T C 1.517 176.344 174.700 0.211 0.000 1.041 22 T CA 1.743 63.915 62.100 0.120 0.000 1.159 22 T CB -0.578 68.344 68.868 0.091 0.000 0.863 22 T HN 0.323 nan 8.240 nan 0.000 0.434 23 F N 2.626 122.600 119.950 0.041 0.000 2.134 23 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 23 F C 2.506 178.397 175.800 0.152 0.000 1.097 23 F CA 0.536 58.576 58.000 0.067 0.000 1.264 23 F CB -1.207 37.796 39.000 0.005 0.000 1.001 23 F HN 0.178 nan 8.300 nan 0.000 0.479 24 A N 0.476 123.295 122.820 -0.002 0.000 1.884 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 24 A C 2.594 180.147 177.584 -0.053 0.000 1.197 24 A CA 2.295 54.264 52.037 -0.114 0.000 0.637 24 A CB -1.795 17.185 19.000 -0.034 0.000 0.827 24 A HN 0.520 nan 8.150 nan 0.000 0.450 25 G N -1.373 107.446 108.800 0.032 0.000 2.453 25 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 25 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 25 G C 1.452 176.389 174.900 0.061 0.000 1.201 25 G CA 1.185 46.304 45.100 0.031 0.000 0.784 25 G HN 0.550 nan 8.290 nan 0.000 0.545 26 F N 1.469 121.425 119.950 0.009 0.000 2.048 26 F HA -0.260 4.267 4.527 -0.000 0.000 0.296 26 F C 2.716 178.525 175.800 0.016 0.000 1.109 26 F CA 2.289 60.318 58.000 0.049 0.000 1.214 26 F CB -0.730 38.363 39.000 0.156 0.000 0.963 26 F HN 0.029 nan 8.300 nan 0.000 0.491 27 V N 0.968 120.914 119.914 0.054 0.000 2.231 27 V HA -0.407 3.713 4.120 -0.000 0.000 0.250 27 V C 2.557 178.557 176.094 -0.158 0.000 1.058 27 V CA 2.707 64.933 62.300 -0.123 0.000 1.022 27 V CB -0.778 30.897 31.823 -0.247 0.000 0.640 27 V HN 0.363 nan 8.190 nan 0.000 0.445 28 R N -0.947 119.490 120.500 -0.105 0.000 2.083 28 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 28 R C 2.334 178.608 176.300 -0.044 0.000 1.137 28 R CA 2.150 58.214 56.100 -0.061 0.000 0.951 28 R CB -0.473 29.798 30.300 -0.048 0.000 0.851 28 R HN 0.463 nan 8.270 nan 0.000 0.434 29 M N 0.393 119.937 119.600 -0.093 0.000 2.073 29 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 29 M C 2.081 178.376 176.300 -0.007 0.000 1.070 29 M CA 1.755 57.017 55.300 -0.063 0.000 1.103 29 M CB -0.109 32.429 32.600 -0.104 0.000 1.321 29 M HN 0.018 nan 8.290 nan 0.000 0.405 30 V N -0.150 119.648 119.914 -0.193 0.000 2.220 30 V HA -0.391 3.729 4.120 -0.000 0.000 0.250 30 V C 2.282 178.351 176.094 -0.041 0.000 1.056 30 V CA 2.612 64.807 62.300 -0.174 0.000 1.016 30 V CB -1.356 30.242 31.823 -0.375 0.000 0.639 30 V HN 0.585 nan 8.190 nan 0.000 0.446 31 T N -1.766 112.768 114.554 -0.033 0.000 2.665 31 T HA -0.302 4.048 4.350 -0.000 0.000 0.268 31 T C 1.303 176.036 174.700 0.054 0.000 1.035 31 T CA 2.310 64.412 62.100 0.003 0.000 1.151 31 T CB -0.381 68.489 68.868 0.003 0.000 0.862 31 T HN 0.670 nan 8.240 nan 0.000 0.438 32 W N 1.748 123.003 121.300 -0.076 0.000 2.292 32 W HA -0.210 4.450 4.660 0.000 0.000 0.330 32 W C 2.456 178.942 176.519 -0.054 0.000 1.264 32 W CA 2.186 59.495 57.345 -0.058 0.000 1.235 32 W CB -1.096 28.329 29.460 -0.059 0.000 1.164 32 W HN 0.311 nan 8.180 nan 0.000 0.461 33 A N 0.950 123.886 122.820 0.192 0.000 1.912 33 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 33 A C 2.191 179.687 177.584 -0.148 0.000 1.309 33 A CA 3.678 55.711 52.037 -0.007 0.000 0.726 33 A CB -1.915 17.145 19.000 0.101 0.000 0.840 33 A HN 0.925 nan 8.150 nan 0.000 0.473 34 A N -1.474 121.301 122.820 -0.076 0.000 1.906 34 A HA -0.247 4.073 4.320 -0.000 0.000 0.222 34 A C 2.274 179.787 177.584 -0.117 0.000 1.282 34 A CA 3.263 55.253 52.037 -0.078 0.000 0.675 34 A CB -1.562 17.408 19.000 -0.050 0.000 0.838 34 A HN 0.910 nan 8.150 nan 0.000 0.469 35 V N -0.707 119.123 119.914 -0.140 0.000 2.332 35 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 35 V C 2.544 178.501 176.094 -0.229 0.000 1.055 35 V CA 1.967 64.171 62.300 -0.160 0.000 1.038 35 V CB -0.916 30.819 31.823 -0.147 0.000 0.651 35 V HN 0.414 nan 8.190 nan 0.000 0.450 36 V N -0.221 119.464 119.914 -0.382 0.000 2.282 36 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 36 V C 2.190 178.134 176.094 -0.250 0.000 1.057 36 V CA 2.476 64.515 62.300 -0.434 0.000 1.032 36 V CB -0.456 30.917 31.823 -0.750 0.000 0.645 36 V HN 0.448 nan 8.190 nan 0.000 0.447 37 I N -0.623 119.832 120.570 -0.191 0.000 2.179 37 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 37 I C 2.354 178.425 176.117 -0.077 0.000 1.088 37 I CA 1.363 62.596 61.300 -0.112 0.000 1.357 37 I CB -0.342 37.611 38.000 -0.080 0.000 1.051 37 I HN 0.152 nan 8.210 nan 0.000 0.409 38 V N 1.087 120.954 119.914 -0.077 0.000 2.287 38 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 38 V C 2.724 178.795 176.094 -0.038 0.000 1.053 38 V CA 1.981 64.251 62.300 -0.049 0.000 1.027 38 V CB -1.279 30.515 31.823 -0.048 0.000 0.646 38 V HN 0.526 nan 8.190 nan 0.000 0.447 39 A N 0.357 123.140 122.820 -0.062 0.000 1.870 39 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 39 A C 2.472 180.065 177.584 0.015 0.000 1.224 39 A CA 3.158 55.173 52.037 -0.037 0.000 0.650 39 A CB -1.226 17.721 19.000 -0.088 0.000 0.836 39 A HN 0.653 nan 8.150 nan 0.000 0.454 40 A N -0.563 122.243 122.820 -0.022 0.000 1.851 40 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 40 A C 2.208 179.840 177.584 0.080 0.000 1.195 40 A CA 1.690 53.737 52.037 0.017 0.000 0.622 40 A CB -0.869 18.100 19.000 -0.052 0.000 0.831 40 A HN 0.532 nan 8.150 nan 0.000 0.444 41 L N -0.811 120.429 121.223 0.029 0.000 2.011 41 L HA -0.321 4.019 4.340 -0.000 0.000 0.225 41 L C 2.587 179.487 176.870 0.051 0.000 1.084 41 L CA 2.103 56.962 54.840 0.033 0.000 0.791 41 L CB -0.784 41.279 42.059 0.006 0.000 0.898 41 L HN 0.431 nan 8.230 nan 0.000 0.440 42 I N -1.192 119.402 120.570 0.039 0.000 2.087 42 I HA -0.397 3.773 4.170 -0.000 0.000 0.240 42 I C 2.391 178.533 176.117 0.042 0.000 1.054 42 I CA 1.824 63.141 61.300 0.028 0.000 1.311 42 I CB -0.427 37.584 38.000 0.018 0.000 1.024 42 I HN 0.124 nan 8.210 nan 0.000 0.402 43 F N 1.147 121.077 119.950 -0.033 0.000 2.041 43 F HA -0.399 4.128 4.527 -0.000 0.000 0.296 43 F C 2.390 178.176 175.800 -0.023 0.000 1.147 43 F CA 2.355 60.338 58.000 -0.029 0.000 1.214 43 F CB -0.805 38.176 39.000 -0.032 0.000 0.947 43 F HN 0.003 nan 8.300 nan 0.000 0.511 44 L N 0.789 122.219 121.223 0.345 0.000 2.011 44 L HA -0.319 4.021 4.340 -0.000 0.000 0.225 44 L C 2.482 179.347 176.870 -0.010 0.000 1.084 44 L CA 2.746 57.694 54.840 0.180 0.000 0.791 44 L CB -1.417 40.736 42.059 0.155 0.000 0.898 44 L HN 0.380 nan 8.230 nan 0.000 0.440 45 A N -0.276 122.535 122.820 -0.014 0.000 1.863 45 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 45 A C 2.202 179.727 177.584 -0.098 0.000 1.233 45 A CA 2.687 54.697 52.037 -0.044 0.000 0.655 45 A CB -1.324 17.655 19.000 -0.035 0.000 0.839 45 A HN 0.586 nan 8.150 nan 0.000 0.454 46 L N -1.251 119.878 121.223 -0.157 0.000 1.978 46 L HA -0.317 4.023 4.340 -0.000 0.000 0.218 46 L C 3.074 179.798 176.870 -0.244 0.000 1.075 46 L CA 1.882 56.594 54.840 -0.214 0.000 0.767 46 L CB -0.962 40.920 42.059 -0.295 0.000 0.890 46 L HN 0.526 nan 8.230 nan 0.000 0.434 47 A N -1.047 121.546 122.820 -0.379 0.000 2.015 47 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 47 A C 1.883 179.394 177.584 -0.122 0.000 1.163 47 A CA 2.268 54.123 52.037 -0.303 0.000 0.646 47 A CB -0.409 18.340 19.000 -0.418 0.000 0.806 47 A HN 0.576 nan 8.150 nan 0.000 0.448 48 N N -2.781 115.870 118.700 -0.082 0.000 2.008 48 N HA 0.338 5.078 4.740 -0.000 0.000 0.228 48 N C 0.488 175.982 175.510 -0.027 0.000 1.375 48 N CA 0.511 53.541 53.050 -0.033 0.000 0.856 48 N CB 0.410 38.899 38.487 0.003 0.000 1.096 48 N HN 0.375 nan 8.380 nan 0.000 0.489 49 A N 0.000 122.799 122.820 -0.035 0.000 2.254 49 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 49 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 49 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 49 A HN 0.000 nan 8.150 nan 0.000 0.486