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 2q5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 2 M N 1.273 120.873 119.600 -0.001 0.000 2.117 2 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 2 M C 1.970 178.269 176.300 -0.001 0.000 1.065 2 M CA 1.846 57.146 55.300 -0.001 0.000 1.114 2 M CB -0.188 32.412 32.600 -0.001 0.000 1.361 2 M HN -0.003 nan 8.290 nan 0.000 0.408 3 K N 0.805 121.204 120.400 -0.001 0.000 2.097 3 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 3 K C 1.853 178.452 176.600 -0.001 0.000 1.049 3 K CA 1.633 57.920 56.287 -0.001 0.000 0.933 3 K CB -0.386 32.114 32.500 -0.001 0.000 0.717 3 K HN 0.360 nan 8.250 nan 0.000 0.442 4 Q N -0.012 119.788 119.800 -0.001 0.000 2.096 4 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 4 Q C 2.006 178.006 176.000 -0.001 0.000 0.982 4 Q CA 1.966 57.769 55.803 -0.001 0.000 0.850 4 Q CB -0.133 28.605 28.738 -0.001 0.000 0.901 4 Q HN 0.450 nan 8.270 nan 0.000 0.422 5 I N 0.476 121.045 120.570 -0.001 0.000 2.179 5 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 5 I C 2.132 178.248 176.117 -0.001 0.000 1.088 5 I CA 1.427 62.726 61.300 -0.001 0.000 1.357 5 I CB -0.187 37.813 38.000 -0.001 0.000 1.051 5 I HN 0.289 nan 8.210 nan 0.000 0.409 6 E N 0.594 120.794 120.200 -0.001 0.000 2.077 6 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 6 E C 1.731 178.331 176.600 -0.001 0.000 0.989 6 E CA 1.356 57.755 56.400 -0.001 0.000 0.800 6 E CB -0.064 29.636 29.700 -0.001 0.000 0.746 6 E HN 0.432 nan 8.360 nan 0.000 0.452 7 D N 0.508 120.907 120.400 -0.001 0.000 2.117 7 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 7 D C 1.859 178.159 176.300 -0.001 0.000 0.987 7 D CA 1.087 55.086 54.000 -0.001 0.000 0.829 7 D CB -0.099 40.701 40.800 -0.001 0.000 0.961 7 D HN -0.051 nan 8.370 nan 0.000 0.460 8 K N 0.795 121.194 120.400 -0.001 0.000 2.057 8 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 8 K C 1.943 178.543 176.600 -0.001 0.000 1.049 8 K CA 0.685 56.971 56.287 -0.001 0.000 0.931 8 K CB -0.372 32.128 32.500 -0.001 0.000 0.714 8 K HN 0.024 nan 8.250 nan 0.000 0.440 9 I N 1.277 121.846 120.570 -0.001 0.000 2.226 9 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 9 I C 2.335 178.452 176.117 -0.001 0.000 1.100 9 I CA 1.565 62.864 61.300 -0.001 0.000 1.374 9 I CB -0.915 37.085 38.000 -0.001 0.000 1.057 9 I HN 0.485 nan 8.210 nan 0.000 0.413 10 E N 0.811 121.011 120.200 -0.001 0.000 2.077 10 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 10 E C 1.986 178.586 176.600 -0.001 0.000 0.989 10 E CA 1.088 57.488 56.400 -0.001 0.000 0.800 10 E CB 0.206 29.905 29.700 -0.001 0.000 0.746 10 E HN 0.327 nan 8.360 nan 0.000 0.452 11 E N 0.467 120.666 120.200 -0.001 0.000 2.077 11 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 11 E C 2.206 178.805 176.600 -0.002 0.000 0.989 11 E CA 0.817 57.216 56.400 -0.002 0.000 0.800 11 E CB -0.188 29.511 29.700 -0.001 0.000 0.746 11 E HN 0.439 nan 8.360 nan 0.000 0.452 12 I N 1.118 121.687 120.570 -0.002 0.000 2.252 12 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 12 I C 2.238 178.354 176.117 -0.002 0.000 1.102 12 I CA 1.110 62.408 61.300 -0.002 0.000 1.385 12 I CB -0.179 37.820 38.000 -0.002 0.000 1.064 12 I HN 0.076 nan 8.210 nan 0.000 0.414 13 E N -0.002 120.197 120.200 -0.002 0.000 2.085 13 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 13 E C 2.271 178.870 176.600 -0.002 0.000 0.994 13 E CA 1.647 58.046 56.400 -0.002 0.000 0.801 13 E CB -0.162 29.537 29.700 -0.002 0.000 0.743 13 E HN 0.310 nan 8.360 nan 0.000 0.453 14 S N 0.318 116.017 115.700 -0.002 0.000 2.383 14 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 14 S C 1.754 176.352 174.600 -0.002 0.000 1.026 14 S CA 1.082 59.281 58.200 -0.002 0.000 0.981 14 S CB 0.035 63.233 63.200 -0.002 0.000 0.818 14 S HN 0.110 nan 8.310 nan 0.000 0.472 15 K N 0.541 120.939 120.400 -0.003 0.000 2.097 15 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 15 K C 2.436 179.034 176.600 -0.003 0.000 1.050 15 K CA 1.213 57.498 56.287 -0.003 0.000 0.938 15 K CB -0.225 32.273 32.500 -0.003 0.000 0.718 15 K HN 0.492 nan 8.250 nan 0.000 0.442 16 Q N 1.243 121.041 119.800 -0.003 0.000 2.079 16 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 16 Q C 2.013 178.011 176.000 -0.004 0.000 0.974 16 Q CA 1.473 57.274 55.803 -0.004 0.000 0.840 16 Q CB 0.113 28.849 28.738 -0.003 0.000 0.898 16 Q HN -0.050 nan 8.270 nan 0.000 0.430 17 K N 0.970 121.368 120.400 -0.003 0.000 2.097 17 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 17 K C 1.814 178.412 176.600 -0.004 0.000 1.049 17 K CA 1.640 57.925 56.287 -0.003 0.000 0.933 17 K CB -0.117 32.381 32.500 -0.003 0.000 0.717 17 K HN -0.022 nan 8.250 nan 0.000 0.442 18 K N 0.646 121.043 120.400 -0.004 0.000 2.057 18 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 18 K C 1.894 178.491 176.600 -0.005 0.000 1.050 18 K CA 1.520 57.805 56.287 -0.004 0.000 0.935 18 K CB -0.404 32.094 32.500 -0.004 0.000 0.715 18 K HN 0.230 nan 8.250 nan 0.000 0.439 19 I N 1.010 121.577 120.570 -0.005 0.000 2.208 19 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 19 I C 2.101 178.213 176.117 -0.008 0.000 1.097 19 I CA 1.665 62.961 61.300 -0.007 0.000 1.363 19 I CB -0.260 37.737 38.000 -0.006 0.000 1.051 19 I HN 0.330 nan 8.210 nan 0.000 0.413 20 E N 0.517 120.713 120.200 -0.007 0.000 2.106 20 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 20 E C 1.858 178.453 176.600 -0.008 0.000 0.984 20 E CA 0.982 57.378 56.400 -0.008 0.000 0.806 20 E CB -0.138 29.558 29.700 -0.006 0.000 0.750 20 E HN 0.495 nan 8.360 nan 0.000 0.458 21 N N 0.988 119.684 118.700 -0.007 0.000 2.188 21 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 21 N C 1.633 177.138 175.510 -0.009 0.000 1.018 21 N CA 0.841 53.887 53.050 -0.007 0.000 0.858 21 N CB -0.130 38.354 38.487 -0.005 0.000 0.989 21 N HN 0.165 nan 8.380 nan 0.000 0.426 22 E N 0.999 121.194 120.200 -0.009 0.000 2.077 22 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 22 E C 2.216 178.808 176.600 -0.014 0.000 0.989 22 E CA 0.425 56.819 56.400 -0.010 0.000 0.800 22 E CB -0.301 29.394 29.700 -0.009 0.000 0.746 22 E HN 0.422 nan 8.360 nan 0.000 0.452 23 I N 1.144 121.705 120.570 -0.014 0.000 2.264 23 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 23 I C 2.448 178.552 176.117 -0.021 0.000 1.111 23 I CA 1.138 62.427 61.300 -0.018 0.000 1.382 23 I CB -0.287 37.703 38.000 -0.016 0.000 1.060 23 I HN 0.007 nan 8.210 nan 0.000 0.418 24 A N 0.471 123.280 122.820 -0.018 0.000 1.930 24 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 24 A C 2.449 180.020 177.584 -0.022 0.000 1.175 24 A CA 1.434 53.459 52.037 -0.019 0.000 0.627 24 A CB -0.555 18.437 19.000 -0.013 0.000 0.815 24 A HN 0.334 nan 8.150 nan 0.000 0.443 25 R N -0.340 120.149 120.500 -0.019 0.000 2.075 25 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 25 R C 1.902 178.186 176.300 -0.027 0.000 1.126 25 R CA 1.556 57.645 56.100 -0.019 0.000 0.963 25 R CB -0.347 29.945 30.300 -0.013 0.000 0.858 25 R HN 0.536 nan 8.270 nan 0.000 0.435 26 I N 0.903 121.456 120.570 -0.028 0.000 2.226 26 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 26 I C 2.140 178.228 176.117 -0.048 0.000 1.100 26 I CA 1.449 62.729 61.300 -0.034 0.000 1.374 26 I CB -0.085 37.898 38.000 -0.029 0.000 1.057 26 I HN 0.151 nan 8.210 nan 0.000 0.413 27 K N 0.632 121.002 120.400 -0.051 0.000 2.148 27 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 27 K C 2.072 178.615 176.600 -0.095 0.000 1.050 27 K CA 1.191 57.436 56.287 -0.070 0.000 0.942 27 K CB -0.013 32.451 32.500 -0.060 0.000 0.724 27 K HN 0.238 nan 8.250 nan 0.000 0.446 28 K N 0.686 121.040 120.400 -0.076 0.000 2.062 28 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 28 K C 2.038 178.581 176.600 -0.095 0.000 1.051 28 K CA 0.691 56.927 56.287 -0.085 0.000 0.941 28 K CB -0.015 32.459 32.500 -0.042 0.000 0.719 28 K HN 0.086 nan 8.250 nan 0.000 0.440 29 L N 1.072 122.254 121.223 -0.067 0.000 2.093 29 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 29 L C 2.231 179.050 176.870 -0.085 0.000 1.085 29 L CA 0.846 55.652 54.840 -0.058 0.000 0.755 29 L CB -0.124 41.913 42.059 -0.036 0.000 0.904 29 L HN 0.204 nan 8.230 nan 0.000 0.435 30 L N -0.071 121.092 121.223 -0.101 0.000 2.093 30 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 30 L C 2.432 179.185 176.870 -0.194 0.000 1.085 30 L CA 1.731 56.502 54.840 -0.115 0.000 0.755 30 L CB -0.665 41.334 42.059 -0.100 0.000 0.904 30 L HN 0.267 nan 8.230 nan 0.000 0.435 31 Q N -0.383 119.250 119.800 -0.278 0.000 2.084 31 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 31 Q C 2.107 177.748 176.000 -0.599 0.000 0.978 31 Q CA 2.033 57.515 55.803 -0.536 0.000 0.844 31 Q CB -0.474 27.877 28.738 -0.645 0.000 0.898 31 Q HN 0.614 nan 8.270 nan 0.000 0.426 32 L N 0.005 121.044 121.223 -0.306 0.000 2.046 32 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 32 L C 2.566 179.424 176.870 -0.021 0.000 1.077 32 L CA 1.758 56.555 54.840 -0.073 0.000 0.747 32 L CB -1.173 40.893 42.059 0.012 0.000 0.896 32 L HN 0.452 nan 8.230 nan 0.000 0.432 33 T N -2.896 111.622 114.554 -0.060 0.000 2.746 33 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 33 T C 1.831 176.520 174.700 -0.018 0.000 1.039 33 T CA 1.352 63.438 62.100 -0.023 0.000 1.142 33 T CB -0.799 68.050 68.868 -0.031 0.000 0.866 33 T HN 0.079 nan 8.240 nan 0.000 0.444 34 V N -0.192 119.669 119.914 -0.088 0.000 2.287 34 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 34 V C 2.632 178.768 176.094 0.071 0.000 1.053 34 V CA 1.681 63.942 62.300 -0.065 0.000 1.027 34 V CB -0.911 30.806 31.823 -0.177 0.000 0.646 34 V HN 0.567 nan 8.190 nan 0.000 0.447 35 W N 0.695 121.995 121.300 -0.000 0.000 2.388 35 W HA 0.004 4.664 4.660 -0.000 0.000 0.294 35 W C 2.558 179.077 176.519 -0.000 0.000 1.212 35 W CA 1.225 58.570 57.345 -0.000 0.000 1.271 35 W CB -1.532 27.928 29.460 -0.000 0.000 1.126 35 W HN 0.360 nan 8.180 nan 0.000 0.535 36 G N 0.453 109.381 108.800 0.214 0.000 2.418 36 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 36 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 36 G C 1.599 176.551 174.900 0.087 0.000 1.158 36 G CA 1.115 46.287 45.100 0.121 0.000 0.771 36 G HN 0.204 nan 8.290 nan 0.000 0.545 37 I N 0.268 120.884 120.570 0.076 0.000 2.226 37 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 37 I C 2.798 178.953 176.117 0.064 0.000 1.100 37 I CA 1.160 62.493 61.300 0.055 0.000 1.374 37 I CB -0.112 37.911 38.000 0.038 0.000 1.057 37 I HN 0.091 nan 8.210 nan 0.000 0.413 38 K N 0.251 120.709 120.400 0.096 0.000 2.097 38 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 38 K C 2.206 178.843 176.600 0.062 0.000 1.049 38 K CA 1.103 57.443 56.287 0.089 0.000 0.933 38 K CB -0.117 32.465 32.500 0.136 0.000 0.717 38 K HN 0.349 nan 8.250 nan 0.000 0.442 39 Q N 0.689 120.528 119.800 0.066 0.000 2.050 39 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 39 Q C 2.298 178.316 176.000 0.029 0.000 0.980 39 Q CA 1.279 57.104 55.803 0.038 0.000 0.840 39 Q CB -0.237 28.525 28.738 0.040 0.000 0.898 39 Q HN 0.371 nan 8.270 nan 0.000 0.424 40 L N 0.606 121.849 121.223 0.034 0.000 2.046 40 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 40 L C 2.606 179.489 176.870 0.022 0.000 1.077 40 L CA 1.203 56.058 54.840 0.025 0.000 0.747 40 L CB -0.446 41.628 42.059 0.025 0.000 0.896 40 L HN 0.261 nan 8.230 nan 0.000 0.432 41 Q N -0.209 119.606 119.800 0.026 0.000 2.096 41 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 41 Q C 2.451 178.461 176.000 0.017 0.000 0.982 41 Q CA 1.761 57.577 55.803 0.021 0.000 0.850 41 Q CB -0.343 28.410 28.738 0.026 0.000 0.901 41 Q HN 0.579 nan 8.270 nan 0.000 0.422 42 A N 1.436 124.266 122.820 0.017 0.000 1.883 42 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 42 A C 1.817 179.405 177.584 0.008 0.000 1.186 42 A CA 1.253 53.296 52.037 0.010 0.000 0.624 42 A CB -0.470 18.535 19.000 0.007 0.000 0.822 42 A HN 0.222 nan 8.150 nan 0.000 0.444 43 R N -0.864 119.642 120.500 0.009 0.000 2.395 43 R HA 0.079 4.419 4.340 -0.000 0.000 0.202 43 R C 0.035 176.339 176.300 0.006 0.000 1.088 43 R CA 0.780 56.883 56.100 0.006 0.000 1.090 43 R CB -0.341 29.963 30.300 0.007 0.000 0.876 43 R HN 0.629 nan 8.270 nan 0.000 0.477 44 I N -0.969 119.605 120.570 0.007 0.000 4.390 44 I HA 0.048 4.218 4.170 -0.000 0.000 0.334 44 I C -0.025 176.095 176.117 0.006 0.000 1.379 44 I CA -0.306 60.998 61.300 0.006 0.000 1.197 44 I CB 0.516 38.520 38.000 0.007 0.000 1.396 44 I HN -0.038 nan 8.210 nan 0.000 0.511 45 L N 0.000 121.226 121.223 0.006 0.000 2.949 45 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 45 L CA 0.000 54.843 54.840 0.005 0.000 0.813 45 L CB 0.000 42.062 42.059 0.005 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502