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 3l35_1_B 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 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 2.175 121.775 119.600 0.000 0.000 2.086 2 M HA 0.004 4.483 4.480 -0.001 0.000 0.261 2 M C 1.865 178.165 176.300 0.000 0.000 1.067 2 M CA 2.124 57.424 55.300 0.000 0.000 1.116 2 M CB -0.239 32.361 32.600 0.000 0.000 1.348 2 M HN 0.112 nan 8.290 nan 0.000 0.407 3 K N -0.147 120.253 120.400 -0.000 0.000 2.074 3 K HA -0.237 4.083 4.320 -0.001 0.000 0.209 3 K C 2.158 178.758 176.600 -0.000 0.000 1.048 3 K CA 2.150 58.437 56.287 -0.000 0.000 0.926 3 K CB -0.541 31.959 32.500 -0.000 0.000 0.713 3 K HN 0.632 nan 8.250 nan 0.000 0.444 4 Q N -0.017 119.783 119.800 -0.000 0.000 2.096 4 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 4 Q C 2.069 178.069 176.000 0.000 0.000 0.982 4 Q CA 2.017 57.820 55.803 0.000 0.000 0.850 4 Q CB -0.138 28.600 28.738 0.000 0.000 0.901 4 Q HN 0.446 nan 8.270 nan 0.000 0.422 5 I N 0.607 121.177 120.570 0.000 0.000 2.179 5 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 5 I C 2.142 178.260 176.117 0.000 0.000 1.088 5 I CA 1.489 62.789 61.300 0.000 0.000 1.357 5 I CB -0.168 37.832 38.000 0.000 0.000 1.051 5 I HN 0.257 nan 8.210 nan 0.000 0.409 6 E N 0.557 120.757 120.200 0.000 0.000 2.085 6 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 6 E C 1.750 178.350 176.600 -0.000 0.000 0.994 6 E CA 1.506 57.906 56.400 -0.000 0.000 0.801 6 E CB -0.080 29.620 29.700 -0.000 0.000 0.743 6 E HN 0.451 nan 8.360 nan 0.000 0.453 7 D N 0.494 120.893 120.400 -0.000 0.000 2.117 7 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 7 D C 1.691 177.991 176.300 -0.000 0.000 0.987 7 D CA 1.115 55.115 54.000 -0.000 0.000 0.829 7 D CB -0.079 40.721 40.800 -0.000 0.000 0.961 7 D HN 0.101 nan 8.370 nan 0.000 0.460 8 K N 0.166 120.566 120.400 -0.000 0.000 2.057 8 K HA -0.009 4.310 4.320 -0.001 0.000 0.206 8 K C 2.310 178.910 176.600 0.000 0.000 1.050 8 K CA 0.477 56.764 56.287 0.000 0.000 0.935 8 K CB -0.027 32.473 32.500 0.000 0.000 0.715 8 K HN 0.144 nan 8.250 nan 0.000 0.439 9 I N 1.453 122.023 120.570 0.000 0.000 2.208 9 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 9 I C 2.263 178.380 176.117 -0.000 0.000 1.097 9 I CA 1.207 62.507 61.300 0.000 0.000 1.363 9 I CB -0.198 37.802 38.000 0.000 0.000 1.051 9 I HN 0.191 nan 8.210 nan 0.000 0.413 10 E N 0.659 120.859 120.200 -0.000 0.000 2.110 10 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 10 E C 2.034 178.634 176.600 -0.000 0.000 0.988 10 E CA 1.142 57.542 56.400 -0.000 0.000 0.804 10 E CB -0.152 29.548 29.700 -0.000 0.000 0.745 10 E HN 0.580 nan 8.360 nan 0.000 0.458 11 E N 0.323 120.523 120.200 -0.000 0.000 2.072 11 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 11 E C 2.330 178.930 176.600 -0.000 0.000 0.982 11 E CA 0.456 56.856 56.400 -0.000 0.000 0.803 11 E CB -0.101 29.599 29.700 -0.000 0.000 0.755 11 E HN 0.238 nan 8.360 nan 0.000 0.453 12 I N 1.463 122.033 120.570 0.000 0.000 2.163 12 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 12 I C 2.317 178.434 176.117 0.000 0.000 1.085 12 I CA 1.410 62.710 61.300 0.000 0.000 1.347 12 I CB -0.271 37.729 38.000 0.000 0.000 1.044 12 I HN 0.087 nan 8.210 nan 0.000 0.408 13 E N 0.399 120.599 120.200 -0.000 0.000 2.077 13 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 13 E C 2.337 178.937 176.600 -0.000 0.000 0.989 13 E CA 1.641 58.041 56.400 -0.000 0.000 0.800 13 E CB -0.057 29.643 29.700 -0.000 0.000 0.746 13 E HN 0.410 nan 8.360 nan 0.000 0.452 14 S N 0.925 116.624 115.700 -0.000 0.000 2.356 14 S HA -0.166 4.303 4.470 -0.001 0.000 0.223 14 S C 1.896 176.496 174.600 -0.000 0.000 1.032 14 S CA 1.184 59.383 58.200 -0.000 0.000 1.005 14 S CB -0.131 63.068 63.200 -0.000 0.000 0.867 14 S HN 0.058 nan 8.310 nan 0.000 0.449 15 K N 1.373 121.773 120.400 -0.000 0.000 2.147 15 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 15 K C 2.290 178.890 176.600 0.000 0.000 1.049 15 K CA 1.018 57.305 56.287 -0.000 0.000 0.936 15 K CB -0.178 32.322 32.500 0.000 0.000 0.722 15 K HN 0.337 nan 8.250 nan 0.000 0.446 16 Q N 0.151 119.951 119.800 0.000 0.000 2.119 16 Q HA -0.139 4.201 4.340 -0.001 0.000 0.201 16 Q C 1.553 177.553 176.000 0.000 0.000 0.972 16 Q CA 1.524 57.327 55.803 0.000 0.000 0.847 16 Q CB 0.134 28.872 28.738 0.000 0.000 0.903 16 Q HN 0.193 nan 8.270 nan 0.000 0.433 17 K N 0.375 120.775 120.400 -0.000 0.000 2.057 17 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 17 K C 2.101 178.701 176.600 -0.001 0.000 1.049 17 K CA 1.391 57.678 56.287 -0.000 0.000 0.931 17 K CB -0.104 32.395 32.500 -0.001 0.000 0.714 17 K HN 0.082 nan 8.250 nan 0.000 0.440 18 K N 1.454 121.854 120.400 -0.001 0.000 2.032 18 K HA -0.166 4.154 4.320 -0.001 0.000 0.209 18 K C 1.999 178.599 176.600 -0.000 0.000 1.048 18 K CA 1.423 57.710 56.287 -0.001 0.000 0.927 18 K CB -0.129 32.371 32.500 -0.000 0.000 0.712 18 K HN 0.037 nan 8.250 nan 0.000 0.441 19 I N 1.226 121.796 120.570 0.000 0.000 2.226 19 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 19 I C 2.201 178.318 176.117 0.000 0.000 1.100 19 I CA 1.557 62.858 61.300 0.000 0.000 1.374 19 I CB -0.192 37.808 38.000 0.001 0.000 1.057 19 I HN 0.307 nan 8.210 nan 0.000 0.413 20 E N 0.540 120.740 120.200 0.000 0.000 2.110 20 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 20 E C 1.892 178.492 176.600 -0.000 0.000 0.988 20 E CA 1.118 57.518 56.400 0.000 0.000 0.804 20 E CB -0.081 29.619 29.700 0.000 0.000 0.745 20 E HN 0.442 nan 8.360 nan 0.000 0.458 21 N N 0.836 119.536 118.700 -0.001 0.000 2.120 21 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 21 N C 1.754 177.263 175.510 -0.001 0.000 1.024 21 N CA 1.076 54.125 53.050 -0.001 0.000 0.852 21 N CB -0.237 38.249 38.487 -0.002 0.000 1.003 21 N HN 0.097 nan 8.380 nan 0.000 0.424 22 E N 0.915 121.114 120.200 -0.001 0.000 2.106 22 E HA 0.021 4.370 4.350 -0.001 0.000 0.192 22 E C 1.904 178.505 176.600 0.001 0.000 0.984 22 E CA 0.679 57.079 56.400 -0.000 0.000 0.806 22 E CB -0.288 29.412 29.700 0.000 0.000 0.750 22 E HN 0.365 nan 8.360 nan 0.000 0.458 23 I N 0.160 120.731 120.570 0.001 0.000 2.252 23 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 23 I C 2.307 178.425 176.117 0.002 0.000 1.102 23 I CA 1.002 62.304 61.300 0.002 0.000 1.385 23 I CB -0.365 37.636 38.000 0.002 0.000 1.064 23 I HN 0.183 nan 8.210 nan 0.000 0.414 24 A N 0.694 123.514 122.820 0.001 0.000 1.908 24 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 24 A C 2.356 179.939 177.584 -0.001 0.000 1.181 24 A CA 1.708 53.744 52.037 -0.000 0.000 0.627 24 A CB -0.570 18.429 19.000 -0.002 0.000 0.818 24 A HN 0.289 nan 8.150 nan 0.000 0.445 25 R N -0.674 119.825 120.500 -0.002 0.000 2.081 25 R HA -0.009 4.330 4.340 -0.001 0.000 0.235 25 R C 1.981 178.280 176.300 -0.001 0.000 1.131 25 R CA 1.621 57.719 56.100 -0.003 0.000 0.960 25 R CB -0.416 29.882 30.300 -0.003 0.000 0.856 25 R HN 0.606 nan 8.270 nan 0.000 0.436 26 I N 0.669 121.240 120.570 0.002 0.000 2.226 26 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 26 I C 2.022 178.143 176.117 0.007 0.000 1.100 26 I CA 1.405 62.707 61.300 0.004 0.000 1.374 26 I CB -0.160 37.843 38.000 0.005 0.000 1.057 26 I HN 0.109 nan 8.210 nan 0.000 0.413 27 K N 0.730 121.133 120.400 0.006 0.000 2.103 27 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 27 K C 2.131 178.736 176.600 0.009 0.000 1.048 27 K CA 1.327 57.619 56.287 0.008 0.000 0.930 27 K CB -0.104 32.400 32.500 0.007 0.000 0.716 27 K HN 0.267 nan 8.250 nan 0.000 0.444 28 K N 0.524 120.925 120.400 0.003 0.000 2.057 28 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 28 K C 2.089 178.689 176.600 0.000 0.000 1.050 28 K CA 0.843 57.129 56.287 -0.002 0.000 0.935 28 K CB -0.155 32.339 32.500 -0.010 0.000 0.715 28 K HN 0.019 nan 8.250 nan 0.000 0.439 29 L N 1.425 122.649 121.223 0.002 0.000 2.056 29 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 29 L C 2.050 178.933 176.870 0.021 0.000 1.078 29 L CA 1.299 56.143 54.840 0.007 0.000 0.749 29 L CB -0.587 41.476 42.059 0.006 0.000 0.901 29 L HN 0.078 nan 8.230 nan 0.000 0.433 30 L N -0.621 120.615 121.223 0.022 0.000 2.042 30 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 30 L C 2.449 179.346 176.870 0.045 0.000 1.076 30 L CA 1.708 56.566 54.840 0.031 0.000 0.749 30 L CB -0.863 41.210 42.059 0.024 0.000 0.893 30 L HN 0.352 nan 8.230 nan 0.000 0.432 31 Q N -0.371 119.453 119.800 0.041 0.000 2.135 31 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 31 Q C 2.343 178.398 176.000 0.093 0.000 0.981 31 Q CA 1.899 57.737 55.803 0.058 0.000 0.856 31 Q CB -0.482 28.279 28.738 0.037 0.000 0.902 31 Q HN 0.567 nan 8.270 nan 0.000 0.425 32 L N 0.451 121.710 121.223 0.061 0.000 2.046 32 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 32 L C 2.590 179.561 176.870 0.168 0.000 1.077 32 L CA 1.767 56.653 54.840 0.076 0.000 0.747 32 L CB -1.030 41.032 42.059 0.005 0.000 0.896 32 L HN 0.331 nan 8.230 nan 0.000 0.432 33 T N -3.343 111.280 114.554 0.115 0.000 2.904 33 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 33 T C 1.824 176.596 174.700 0.119 0.000 1.059 33 T CA 0.962 63.129 62.100 0.111 0.000 1.137 33 T CB -0.584 68.324 68.868 0.066 0.000 0.879 33 T HN 0.070 nan 8.240 nan 0.000 0.467 34 V N -0.038 119.946 119.914 0.116 0.000 2.343 34 V HA -0.085 4.035 4.120 -0.001 0.000 0.247 34 V C 2.210 178.379 176.094 0.126 0.000 1.051 34 V CA 1.805 64.162 62.300 0.095 0.000 1.036 34 V CB -0.941 30.932 31.823 0.084 0.000 0.654 34 V HN 0.716 nan 8.190 nan 0.000 0.451 35 W N 1.250 122.550 121.300 -0.000 0.000 2.358 35 W HA -0.114 4.546 4.660 -0.000 0.000 0.303 35 W C 2.320 178.839 176.519 -0.000 0.000 1.208 35 W CA 1.878 59.223 57.345 -0.000 0.000 1.274 35 W CB -0.573 28.887 29.460 -0.000 0.000 1.138 35 W HN 0.250 nan 8.180 nan 0.000 0.515 36 G N 0.541 109.558 108.800 0.361 0.000 2.422 36 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 36 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 36 G C 1.439 176.313 174.900 -0.044 0.000 1.146 36 G CA 1.368 46.581 45.100 0.188 0.000 0.769 36 G HN 0.355 nan 8.290 nan 0.000 0.547 37 I N 0.167 120.723 120.570 -0.024 0.000 2.252 37 I HA -0.107 4.062 4.170 -0.001 0.000 0.245 37 I C 2.690 178.732 176.117 -0.125 0.000 1.102 37 I CA 1.217 62.484 61.300 -0.055 0.000 1.385 37 I CB -0.122 37.865 38.000 -0.021 0.000 1.064 37 I HN 0.110 nan 8.210 nan 0.000 0.414 38 K N 0.509 120.798 120.400 -0.185 0.000 2.057 38 K HA -0.267 4.053 4.320 -0.001 0.000 0.206 38 K C 2.226 178.620 176.600 -0.344 0.000 1.050 38 K CA 1.566 57.706 56.287 -0.245 0.000 0.935 38 K CB 0.019 32.357 32.500 -0.269 0.000 0.715 38 K HN 0.112 nan 8.250 nan 0.000 0.439 39 Q N 0.845 120.315 119.800 -0.550 0.000 2.079 39 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 39 Q C 1.920 177.753 176.000 -0.279 0.000 0.974 39 Q CA 1.381 56.845 55.803 -0.565 0.000 0.840 39 Q CB -0.056 28.100 28.738 -0.970 0.000 0.898 39 Q HN 0.337 nan 8.270 nan 0.000 0.430 40 L N 0.049 121.153 121.223 -0.198 0.000 2.056 40 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 40 L C 2.680 179.494 176.870 -0.094 0.000 1.078 40 L CA 1.630 56.406 54.840 -0.106 0.000 0.749 40 L CB -0.555 41.465 42.059 -0.064 0.000 0.901 40 L HN 0.409 nan 8.230 nan 0.000 0.433 41 Q N 0.247 119.985 119.800 -0.104 0.000 2.084 41 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 41 Q C 2.268 178.219 176.000 -0.082 0.000 0.978 41 Q CA 1.778 57.533 55.803 -0.080 0.000 0.844 41 Q CB -0.052 28.639 28.738 -0.078 0.000 0.898 41 Q HN 0.511 nan 8.270 nan 0.000 0.426 42 A N 0.913 123.667 122.820 -0.111 0.000 1.933 42 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 42 A C 2.055 179.595 177.584 -0.073 0.000 1.175 42 A CA 1.549 53.529 52.037 -0.095 0.000 0.628 42 A CB -0.568 18.360 19.000 -0.120 0.000 0.814 42 A HN 0.332 nan 8.150 nan 0.000 0.444 43 R N 0.469 120.923 120.500 -0.078 0.000 2.083 43 R HA -0.077 4.263 4.340 -0.001 0.000 0.237 43 R C 1.676 177.952 176.300 -0.040 0.000 1.137 43 R CA 2.111 58.179 56.100 -0.054 0.000 0.951 43 R CB -0.930 29.338 30.300 -0.052 0.000 0.851 43 R HN 0.541 nan 8.270 nan 0.000 0.434 44 I N 0.006 120.550 120.570 -0.042 0.000 2.252 44 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 44 I C 0.643 176.743 176.117 -0.029 0.000 1.102 44 I CA 0.266 61.547 61.300 -0.032 0.000 1.385 44 I CB -0.234 37.748 38.000 -0.032 0.000 1.064 44 I HN 0.060 nan 8.210 nan 0.000 0.414 45 L N 0.000 121.202 121.223 -0.035 0.000 2.949 45 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 45 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 45 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502