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 3m9h_1_C DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRL 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.616 174.600 0.026 0.000 1.055 52 S CA 0.000 58.212 58.200 0.020 0.000 1.107 52 S CB 0.000 63.207 63.200 0.011 0.000 0.593 53 A N 3.030 125.875 122.820 0.042 0.000 2.019 53 A HA -0.028 4.293 4.320 0.000 0.000 0.219 53 A C 1.963 179.647 177.584 0.168 0.000 1.164 53 A CA 1.471 53.550 52.037 0.071 0.000 0.644 53 A CB -0.643 18.421 19.000 0.106 0.000 0.805 53 A HN 0.637 nan 8.150 nan 0.000 0.449 54 R N 0.224 120.798 120.500 0.123 0.000 2.083 54 R HA -0.154 4.186 4.340 0.000 0.000 0.237 54 R C 1.276 177.627 176.300 0.086 0.000 1.137 54 R CA 1.624 57.787 56.100 0.105 0.000 0.951 54 R CB -0.882 29.450 30.300 0.053 0.000 0.851 54 R HN 0.427 nan 8.270 nan 0.000 0.434 55 D N 1.018 121.448 120.400 0.050 0.000 2.097 55 D HA -0.088 4.552 4.640 0.000 0.000 0.195 55 D C 2.018 178.330 176.300 0.020 0.000 0.989 55 D CA 0.806 54.824 54.000 0.029 0.000 0.827 55 D CB -0.159 40.650 40.800 0.014 0.000 0.966 55 D HN 0.048 nan 8.370 nan 0.000 0.456 56 I N 0.645 121.214 120.570 -0.003 0.000 2.179 56 I HA -0.223 3.948 4.170 0.000 0.000 0.242 56 I C 2.103 178.171 176.117 -0.081 0.000 1.088 56 I CA 1.406 62.668 61.300 -0.064 0.000 1.357 56 I CB -1.286 36.640 38.000 -0.122 0.000 1.051 56 I HN 0.151 nan 8.210 nan 0.000 0.409 57 H N 0.262 119.332 119.070 -0.000 0.000 2.387 57 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 57 H C 2.315 177.643 175.328 -0.000 0.000 1.090 57 H CA 1.391 57.439 56.048 -0.000 0.000 1.332 57 H CB 0.067 29.828 29.762 -0.000 0.000 1.386 57 H HN 0.419 nan 8.280 nan 0.000 0.516 58 Q N 0.060 119.928 119.800 0.113 0.000 2.079 58 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 58 Q C 2.271 178.292 176.000 0.035 0.000 0.974 58 Q CA 1.058 56.898 55.803 0.061 0.000 0.840 58 Q CB 0.026 28.791 28.738 0.044 0.000 0.898 58 Q HN 0.480 nan 8.270 nan 0.000 0.430 59 L N 0.619 121.853 121.223 0.019 0.000 2.046 59 L HA -0.208 4.132 4.340 0.000 0.000 0.208 59 L C 2.176 179.047 176.870 0.001 0.000 1.077 59 L CA 1.310 56.152 54.840 0.004 0.000 0.747 59 L CB -0.406 41.648 42.059 -0.008 0.000 0.896 59 L HN 0.244 nan 8.230 nan 0.000 0.432 60 E N 0.220 120.416 120.200 -0.006 0.000 2.110 60 E HA -0.211 4.139 4.350 0.000 0.000 0.193 60 E C 2.316 178.927 176.600 0.018 0.000 0.988 60 E CA 1.112 57.508 56.400 -0.006 0.000 0.804 60 E CB -0.202 29.479 29.700 -0.031 0.000 0.745 60 E HN 0.501 nan 8.360 nan 0.000 0.458 61 A N 1.595 124.437 122.820 0.036 0.000 1.902 61 A HA -0.186 4.134 4.320 0.000 0.000 0.217 61 A C 2.097 179.694 177.584 0.021 0.000 1.181 61 A CA 1.139 53.197 52.037 0.035 0.000 0.623 61 A CB -0.305 18.721 19.000 0.043 0.000 0.818 61 A HN 0.044 nan 8.150 nan 0.000 0.443 62 R N -0.732 119.778 120.500 0.017 0.000 2.075 62 R HA -0.026 4.314 4.340 0.000 0.000 0.232 62 R C 2.022 178.326 176.300 0.007 0.000 1.126 62 R CA 1.511 57.618 56.100 0.011 0.000 0.963 62 R CB -0.505 29.800 30.300 0.009 0.000 0.858 62 R HN 0.618 nan 8.270 nan 0.000 0.435 63 I N 0.890 121.463 120.570 0.005 0.000 2.315 63 I HA -0.246 3.925 4.170 0.000 0.000 0.248 63 I C 1.635 177.755 176.117 0.004 0.000 1.117 63 I CA 1.161 62.462 61.300 0.002 0.000 1.404 63 I CB -0.251 37.748 38.000 -0.002 0.000 1.071 63 I HN 0.029 nan 8.210 nan 0.000 0.419 64 D N 0.076 120.480 120.400 0.007 0.000 2.117 64 D HA -0.172 4.469 4.640 0.000 0.000 0.197 64 D C 2.316 178.621 176.300 0.008 0.000 0.987 64 D CA 1.282 55.287 54.000 0.008 0.000 0.829 64 D CB -0.207 40.601 40.800 0.013 0.000 0.961 64 D HN 0.119 nan 8.370 nan 0.000 0.460 65 S N -0.285 115.420 115.700 0.008 0.000 2.368 65 S HA -0.078 4.392 4.470 0.000 0.000 0.225 65 S C 2.074 176.677 174.600 0.005 0.000 1.030 65 S CA 0.623 58.828 58.200 0.007 0.000 0.999 65 S CB -0.230 62.974 63.200 0.008 0.000 0.844 65 S HN 0.178 nan 8.310 nan 0.000 0.459 66 L N 0.786 122.011 121.223 0.004 0.000 2.093 66 L HA -0.057 4.283 4.340 0.000 0.000 0.208 66 L C 2.808 179.680 176.870 0.003 0.000 1.085 66 L CA 1.158 56.000 54.840 0.003 0.000 0.755 66 L CB -0.560 41.501 42.059 0.002 0.000 0.904 66 L HN 0.391 nan 8.230 nan 0.000 0.435 67 A N -0.198 122.624 122.820 0.003 0.000 1.930 67 A HA -0.110 4.210 4.320 0.000 0.000 0.217 67 A C 2.508 180.094 177.584 0.003 0.000 1.175 67 A CA 1.487 53.525 52.037 0.002 0.000 0.627 67 A CB -0.574 18.428 19.000 0.002 0.000 0.815 67 A HN 0.389 nan 8.150 nan 0.000 0.443 68 A N -0.043 122.779 122.820 0.003 0.000 1.902 68 A HA -0.149 4.171 4.320 0.000 0.000 0.217 68 A C 2.249 179.835 177.584 0.003 0.000 1.181 68 A CA 1.477 53.516 52.037 0.003 0.000 0.623 68 A CB -0.430 18.573 19.000 0.004 0.000 0.818 68 A HN 0.545 nan 8.150 nan 0.000 0.443 69 R N -0.361 120.141 120.500 0.003 0.000 2.075 69 R HA -0.120 4.221 4.340 0.000 0.000 0.232 69 R C 2.265 178.566 176.300 0.002 0.000 1.126 69 R CA 1.176 57.277 56.100 0.002 0.000 0.963 69 R CB -0.482 29.820 30.300 0.002 0.000 0.858 69 R HN 0.690 nan 8.270 nan 0.000 0.435 70 N N 0.716 119.417 118.700 0.002 0.000 2.061 70 N HA -0.179 4.561 4.740 0.000 0.000 0.193 70 N C 1.439 176.949 175.510 0.001 0.000 1.030 70 N CA 1.866 54.916 53.050 0.001 0.000 0.856 70 N CB -0.014 38.474 38.487 0.001 0.000 1.023 70 N HN 0.039 nan 8.380 nan 0.000 0.424 71 S N 0.685 116.386 115.700 0.001 0.000 2.356 71 S HA -0.114 4.357 4.470 0.000 0.000 0.223 71 S C 1.829 176.430 174.600 0.001 0.000 1.032 71 S CA 1.058 59.258 58.200 0.001 0.000 1.005 71 S CB -0.199 63.002 63.200 0.002 0.000 0.867 71 S HN 0.455 nan 8.310 nan 0.000 0.449 72 K N 1.006 121.407 120.400 0.002 0.000 2.032 72 K HA -0.101 4.219 4.320 0.000 0.000 0.209 72 K C 1.986 178.587 176.600 0.001 0.000 1.048 72 K CA 1.234 57.522 56.287 0.001 0.000 0.927 72 K CB -0.299 32.202 32.500 0.002 0.000 0.712 72 K HN 0.276 nan 8.250 nan 0.000 0.441 73 L N 0.227 121.451 121.223 0.001 0.000 2.012 73 L HA -0.213 4.127 4.340 0.000 0.000 0.210 73 L C 2.771 179.642 176.870 0.001 0.000 1.073 73 L CA 1.377 56.218 54.840 0.001 0.000 0.748 73 L CB -0.351 41.709 42.059 0.001 0.000 0.891 73 L HN 0.315 nan 8.230 nan 0.000 0.431 74 M N -0.561 119.039 119.600 0.001 0.000 2.117 74 M HA -0.183 4.298 4.480 0.000 0.000 0.262 74 M C 2.223 178.524 176.300 0.001 0.000 1.065 74 M CA 1.634 56.934 55.300 0.001 0.000 1.114 74 M CB -0.139 32.461 32.600 0.001 0.000 1.361 74 M HN 0.061 nan 8.290 nan 0.000 0.408 75 E N -0.646 119.554 120.200 0.001 0.000 2.077 75 E HA -0.141 4.209 4.350 0.000 0.000 0.193 75 E C 2.030 178.630 176.600 0.001 0.000 0.989 75 E CA 1.895 58.295 56.400 0.001 0.000 0.800 75 E CB -0.634 29.067 29.700 0.001 0.000 0.746 75 E HN 0.527 nan 8.360 nan 0.000 0.452 76 T N 1.939 116.493 114.554 0.001 0.000 2.720 76 T HA -0.108 4.242 4.350 0.000 0.000 0.268 76 T C 2.115 176.815 174.700 0.001 0.000 1.037 76 T CA 0.807 62.908 62.100 0.001 0.000 1.144 76 T CB -0.233 68.636 68.868 0.001 0.000 0.864 76 T HN 0.097 nan 8.240 nan 0.000 0.444 77 L N 0.268 121.491 121.223 0.001 0.000 2.083 77 L HA -0.099 4.241 4.340 0.000 0.000 0.209 77 L C 2.651 179.521 176.870 0.000 0.000 1.083 77 L CA 1.351 56.192 54.840 0.000 0.000 0.752 77 L CB -0.373 41.686 42.059 0.000 0.000 0.899 77 L HN 0.243 nan 8.230 nan 0.000 0.433 78 K N 0.052 120.452 120.400 0.000 0.000 2.057 78 K HA -0.207 4.114 4.320 0.000 0.000 0.207 78 K C 1.946 178.546 176.600 0.000 0.000 1.049 78 K CA 1.611 57.898 56.287 0.000 0.000 0.931 78 K CB -0.093 32.407 32.500 0.000 0.000 0.714 78 K HN 0.375 nan 8.250 nan 0.000 0.440 79 E N 0.517 120.717 120.200 0.000 0.000 2.077 79 E HA -0.200 4.150 4.350 0.000 0.000 0.193 79 E C 2.051 178.652 176.600 0.000 0.000 0.989 79 E CA 1.141 57.541 56.400 0.000 0.000 0.800 79 E CB -0.159 29.541 29.700 0.001 0.000 0.746 79 E HN 0.339 nan 8.360 nan 0.000 0.452 80 A N 1.789 124.610 122.820 0.000 0.000 1.902 80 A HA -0.215 4.105 4.320 0.000 0.000 0.217 80 A C 2.150 179.734 177.584 0.000 0.000 1.181 80 A CA 1.494 53.531 52.037 0.000 0.000 0.623 80 A CB -0.489 18.511 19.000 0.000 0.000 0.818 80 A HN 0.095 nan 8.150 nan 0.000 0.443 81 R N -0.263 120.238 120.500 0.000 0.000 2.083 81 R HA -0.215 4.126 4.340 0.000 0.000 0.237 81 R C 2.284 178.584 176.300 0.000 0.000 1.137 81 R CA 2.061 58.162 56.100 0.000 0.000 0.951 81 R CB -0.413 29.887 30.300 0.000 0.000 0.851 81 R HN 0.707 nan 8.270 nan 0.000 0.434 82 Q N -0.313 119.487 119.800 0.000 0.000 2.096 82 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 82 Q C 2.301 178.301 176.000 0.000 0.000 0.982 82 Q CA 1.607 57.410 55.803 0.000 0.000 0.850 82 Q CB -0.014 28.724 28.738 0.000 0.000 0.901 82 Q HN 0.410 nan 8.270 nan 0.000 0.422 83 Q N 0.286 120.086 119.800 0.000 0.000 2.119 83 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 83 Q C 2.245 178.245 176.000 0.000 0.000 0.972 83 Q CA 0.954 56.757 55.803 0.000 0.000 0.847 83 Q CB -0.138 28.600 28.738 0.000 0.000 0.903 83 Q HN 0.435 nan 8.270 nan 0.000 0.433 84 L N 0.318 121.541 121.223 0.000 0.000 2.046 84 L HA -0.198 4.142 4.340 0.000 0.000 0.208 84 L C 2.419 179.289 176.870 0.000 0.000 1.077 84 L CA 0.888 55.728 54.840 0.000 0.000 0.747 84 L CB -0.470 41.589 42.059 0.000 0.000 0.896 84 L HN 0.181 nan 8.230 nan 0.000 0.432 85 L N -0.686 120.537 121.223 0.000 0.000 2.046 85 L HA -0.197 4.144 4.340 0.000 0.000 0.208 85 L C 2.820 179.691 176.870 0.000 0.000 1.077 85 L CA 1.171 56.011 54.840 0.000 0.000 0.747 85 L CB -0.718 41.342 42.059 0.000 0.000 0.896 85 L HN 0.246 nan 8.230 nan 0.000 0.432 86 A N -0.203 122.617 122.820 0.000 0.000 1.930 86 A HA -0.179 4.141 4.320 0.000 0.000 0.217 86 A C 2.186 179.770 177.584 0.000 0.000 1.175 86 A CA 1.266 53.303 52.037 0.000 0.000 0.627 86 A CB -0.552 18.448 19.000 0.000 0.000 0.815 86 A HN 0.309 nan 8.150 nan 0.000 0.443 87 L N 0.032 121.255 121.223 0.000 0.000 2.046 87 L HA -0.104 4.237 4.340 0.000 0.000 0.208 87 L C 2.407 179.277 176.870 0.000 0.000 1.077 87 L CA 2.409 57.249 54.840 0.000 0.000 0.747 87 L CB -0.616 41.444 42.059 0.000 0.000 0.896 87 L HN 0.472 nan 8.230 nan 0.000 0.432 88 R N -0.512 119.989 120.500 0.000 0.000 2.096 88 R HA -0.150 4.190 4.340 0.000 0.000 0.235 88 R C 2.075 178.375 176.300 0.000 0.000 1.127 88 R CA 1.661 57.761 56.100 0.000 0.000 0.968 88 R CB -0.158 30.142 30.300 0.000 0.000 0.861 88 R HN 0.552 nan 8.270 nan 0.000 0.440 89 E N 0.010 120.210 120.200 0.000 0.000 2.106 89 E HA -0.182 4.168 4.350 0.000 0.000 0.192 89 E C 1.833 178.433 176.600 0.000 0.000 0.984 89 E CA 1.152 57.552 56.400 0.000 0.000 0.806 89 E CB 0.033 29.733 29.700 0.000 0.000 0.750 89 E HN 0.504 nan 8.360 nan 0.000 0.458 90 E N 0.552 120.752 120.200 0.000 0.000 2.072 90 E HA -0.139 4.211 4.350 0.000 0.000 0.191 90 E C 2.230 178.830 176.600 0.000 0.000 0.985 90 E CA 0.864 57.264 56.400 0.000 0.000 0.801 90 E CB 0.101 29.802 29.700 0.000 0.000 0.750 90 E HN 0.024 nan 8.360 nan 0.000 0.452 91 V N 1.707 121.621 119.914 0.000 0.000 2.287 91 V HA -0.291 3.829 4.120 0.000 0.000 0.248 91 V C 1.585 177.679 176.094 0.000 0.000 1.053 91 V CA 2.197 64.497 62.300 0.000 0.000 1.027 91 V CB -0.478 31.345 31.823 0.000 0.000 0.646 91 V HN 0.216 nan 8.190 nan 0.000 0.447 92 D N -0.334 120.066 120.400 0.000 0.000 2.104 92 D HA -0.168 4.472 4.640 0.000 0.000 0.194 92 D C 2.335 178.635 176.300 0.000 0.000 0.994 92 D CA 1.010 55.010 54.000 0.000 0.000 0.830 92 D CB -0.288 40.512 40.800 0.000 0.000 0.959 92 D HN 0.137 nan 8.370 nan 0.000 0.452 93 R N -0.616 119.884 120.500 0.000 0.000 2.293 93 R HA 0.114 4.454 4.340 0.000 0.000 0.219 93 R C 0.274 176.574 176.300 0.000 0.000 1.091 93 R CA 0.237 56.337 56.100 0.000 0.000 1.004 93 R CB -0.420 29.880 30.300 0.000 0.000 0.865 93 R HN 0.190 nan 8.270 nan 0.000 0.469 94 L N 0.000 121.223 121.223 0.000 0.000 2.949 94 L HA 0.000 4.340 4.340 0.000 0.000 0.249 94 L CA 0.000 54.840 54.840 0.000 0.000 0.813 94 L CB 0.000 42.059 42.059 0.000 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502