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_B 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 0.000 174.592 174.600 -0.013 0.000 1.055 52 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 52 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 53 A N 3.509 126.337 122.820 0.013 0.000 1.908 53 A HA -0.123 4.197 4.320 0.000 0.000 0.218 53 A C 2.031 179.687 177.584 0.120 0.000 1.181 53 A CA 1.764 53.820 52.037 0.032 0.000 0.627 53 A CB -0.715 18.371 19.000 0.144 0.000 0.818 53 A HN 0.587 nan 8.150 nan 0.000 0.445 54 R N 0.343 120.916 120.500 0.122 0.000 2.133 54 R HA -0.203 4.137 4.340 0.000 0.000 0.245 54 R C 1.488 177.827 176.300 0.065 0.000 1.137 54 R CA 1.791 57.954 56.100 0.104 0.000 0.947 54 R CB -1.319 29.015 30.300 0.056 0.000 0.865 54 R HN 0.534 nan 8.270 nan 0.000 0.437 55 D N 0.740 121.151 120.400 0.018 0.000 2.097 55 D HA -0.077 4.563 4.640 0.000 0.000 0.195 55 D C 2.132 178.417 176.300 -0.025 0.000 0.989 55 D CA 0.880 54.879 54.000 -0.002 0.000 0.827 55 D CB -0.102 40.691 40.800 -0.013 0.000 0.966 55 D HN 0.092 nan 8.370 nan 0.000 0.456 56 I N 1.295 121.814 120.570 -0.085 0.000 2.202 56 I HA -0.214 3.956 4.170 0.000 0.000 0.242 56 I C 2.330 178.358 176.117 -0.149 0.000 1.091 56 I CA 1.259 62.468 61.300 -0.152 0.000 1.368 56 I CB -1.268 36.582 38.000 -0.250 0.000 1.058 56 I HN 0.154 nan 8.210 nan 0.000 0.410 57 H N 0.864 119.934 119.070 -0.000 0.000 2.387 57 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 57 H C 2.212 177.540 175.328 -0.000 0.000 1.099 57 H CA 1.311 57.359 56.048 -0.000 0.000 1.315 57 H CB -0.176 29.586 29.762 -0.000 0.000 1.380 57 H HN 0.505 nan 8.280 nan 0.000 0.513 58 Q N 0.169 120.027 119.800 0.097 0.000 2.079 58 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 58 Q C 2.699 178.716 176.000 0.029 0.000 0.974 58 Q CA 0.659 56.494 55.803 0.053 0.000 0.840 58 Q CB 0.058 28.818 28.738 0.037 0.000 0.898 58 Q HN 0.396 nan 8.270 nan 0.000 0.430 59 L N 0.589 121.819 121.223 0.011 0.000 2.012 59 L HA -0.230 4.110 4.340 0.000 0.000 0.210 59 L C 2.196 179.070 176.870 0.006 0.000 1.073 59 L CA 1.379 56.220 54.840 0.001 0.000 0.748 59 L CB -0.457 41.593 42.059 -0.014 0.000 0.891 59 L HN 0.260 nan 8.230 nan 0.000 0.431 60 E N 0.164 120.369 120.200 0.010 0.000 2.077 60 E HA -0.226 4.124 4.350 0.000 0.000 0.193 60 E C 2.323 178.942 176.600 0.032 0.000 0.989 60 E CA 1.147 57.559 56.400 0.021 0.000 0.800 60 E CB -0.215 29.506 29.700 0.035 0.000 0.746 60 E HN 0.505 nan 8.360 nan 0.000 0.452 61 A N 1.663 124.508 122.820 0.042 0.000 1.908 61 A HA -0.225 4.096 4.320 0.000 0.000 0.218 61 A C 2.099 179.695 177.584 0.021 0.000 1.181 61 A CA 1.357 53.414 52.037 0.033 0.000 0.627 61 A CB -0.402 18.618 19.000 0.035 0.000 0.818 61 A HN 0.070 nan 8.150 nan 0.000 0.445 62 R N -0.799 119.712 120.500 0.017 0.000 2.075 62 R HA -0.039 4.301 4.340 0.000 0.000 0.232 62 R C 2.067 178.373 176.300 0.009 0.000 1.126 62 R CA 1.520 57.627 56.100 0.011 0.000 0.963 62 R CB -0.517 29.788 30.300 0.009 0.000 0.858 62 R HN 0.618 nan 8.270 nan 0.000 0.435 63 I N 1.004 121.580 120.570 0.009 0.000 2.226 63 I HA -0.269 3.901 4.170 0.000 0.000 0.245 63 I C 1.688 177.810 176.117 0.008 0.000 1.100 63 I CA 1.241 62.545 61.300 0.006 0.000 1.374 63 I CB -0.318 37.685 38.000 0.004 0.000 1.057 63 I HN 0.056 nan 8.210 nan 0.000 0.413 64 D N 0.170 120.577 120.400 0.011 0.000 2.123 64 D HA -0.188 4.452 4.640 0.000 0.000 0.196 64 D C 2.311 178.617 176.300 0.009 0.000 0.992 64 D CA 1.428 55.434 54.000 0.011 0.000 0.833 64 D CB -0.253 40.556 40.800 0.015 0.000 0.954 64 D HN 0.143 nan 8.370 nan 0.000 0.455 65 S N -0.352 115.353 115.700 0.009 0.000 2.370 65 S HA -0.088 4.382 4.470 0.000 0.000 0.226 65 S C 2.089 176.692 174.600 0.005 0.000 1.033 65 S CA 0.657 58.861 58.200 0.007 0.000 1.011 65 S CB -0.245 62.959 63.200 0.007 0.000 0.852 65 S HN 0.182 nan 8.310 nan 0.000 0.457 66 L N 0.783 122.009 121.223 0.005 0.000 2.093 66 L HA -0.051 4.289 4.340 0.000 0.000 0.208 66 L C 2.835 179.707 176.870 0.004 0.000 1.085 66 L CA 1.160 56.003 54.840 0.004 0.000 0.755 66 L CB -0.579 41.482 42.059 0.003 0.000 0.904 66 L HN 0.397 nan 8.230 nan 0.000 0.435 67 A N -0.157 122.665 122.820 0.004 0.000 1.930 67 A HA -0.128 4.192 4.320 0.000 0.000 0.217 67 A C 2.509 180.095 177.584 0.004 0.000 1.175 67 A CA 1.538 53.577 52.037 0.004 0.000 0.627 67 A CB -0.614 18.388 19.000 0.005 0.000 0.815 67 A HN 0.392 nan 8.150 nan 0.000 0.443 68 A N -0.058 122.765 122.820 0.004 0.000 1.933 68 A HA -0.155 4.165 4.320 0.000 0.000 0.218 68 A C 2.248 179.834 177.584 0.003 0.000 1.175 68 A CA 1.492 53.531 52.037 0.004 0.000 0.628 68 A CB -0.430 18.573 19.000 0.004 0.000 0.814 68 A HN 0.555 nan 8.150 nan 0.000 0.444 69 R N -0.364 120.137 120.500 0.003 0.000 2.092 69 R HA -0.107 4.234 4.340 0.000 0.000 0.231 69 R C 2.255 178.557 176.300 0.002 0.000 1.119 69 R CA 1.147 57.248 56.100 0.002 0.000 0.970 69 R CB -0.485 29.816 30.300 0.002 0.000 0.864 69 R HN 0.698 nan 8.270 nan 0.000 0.440 70 N N 0.709 119.410 118.700 0.002 0.000 2.061 70 N HA -0.170 4.571 4.740 0.000 0.000 0.193 70 N C 1.446 176.957 175.510 0.002 0.000 1.030 70 N CA 1.774 54.825 53.050 0.002 0.000 0.856 70 N CB 0.016 38.504 38.487 0.002 0.000 1.023 70 N HN 0.035 nan 8.380 nan 0.000 0.424 71 S N 0.746 116.447 115.700 0.002 0.000 2.368 71 S HA -0.118 4.353 4.470 0.000 0.000 0.225 71 S C 1.823 176.424 174.600 0.002 0.000 1.030 71 S CA 1.050 59.251 58.200 0.002 0.000 0.999 71 S CB -0.207 62.995 63.200 0.002 0.000 0.844 71 S HN 0.446 nan 8.310 nan 0.000 0.459 72 K N 0.979 121.380 120.400 0.002 0.000 2.032 72 K HA -0.102 4.218 4.320 0.000 0.000 0.209 72 K C 1.980 178.581 176.600 0.001 0.000 1.048 72 K CA 1.231 57.519 56.287 0.002 0.000 0.927 72 K CB -0.286 32.215 32.500 0.002 0.000 0.712 72 K HN 0.279 nan 8.250 nan 0.000 0.441 73 L N 0.226 121.450 121.223 0.001 0.000 2.017 73 L HA -0.210 4.130 4.340 0.000 0.000 0.208 73 L C 2.749 179.620 176.870 0.001 0.000 1.073 73 L CA 1.262 56.103 54.840 0.001 0.000 0.745 73 L CB -0.382 41.678 42.059 0.001 0.000 0.894 73 L HN 0.311 nan 8.230 nan 0.000 0.432 74 M N -0.337 119.264 119.600 0.001 0.000 2.086 74 M HA -0.198 4.282 4.480 0.000 0.000 0.261 74 M C 2.180 178.481 176.300 0.001 0.000 1.067 74 M CA 1.718 57.018 55.300 0.001 0.000 1.116 74 M CB -0.273 32.328 32.600 0.001 0.000 1.348 74 M HN 0.042 nan 8.290 nan 0.000 0.407 75 E N -0.626 119.575 120.200 0.001 0.000 2.077 75 E HA -0.139 4.212 4.350 0.000 0.000 0.193 75 E C 2.045 178.646 176.600 0.001 0.000 0.989 75 E CA 1.911 58.311 56.400 0.001 0.000 0.800 75 E CB -0.728 28.972 29.700 0.001 0.000 0.746 75 E HN 0.542 nan 8.360 nan 0.000 0.452 76 T N 1.669 116.223 114.554 0.001 0.000 2.746 76 T HA -0.086 4.264 4.350 0.000 0.000 0.267 76 T C 2.118 176.818 174.700 0.001 0.000 1.039 76 T CA 0.776 62.877 62.100 0.001 0.000 1.142 76 T CB -0.201 68.668 68.868 0.001 0.000 0.866 76 T HN 0.091 nan 8.240 nan 0.000 0.444 77 L N 0.288 121.512 121.223 0.001 0.000 2.093 77 L HA -0.077 4.263 4.340 0.000 0.000 0.208 77 L C 2.642 179.513 176.870 0.001 0.000 1.085 77 L CA 1.309 56.149 54.840 0.001 0.000 0.755 77 L CB -0.375 41.684 42.059 0.001 0.000 0.904 77 L HN 0.214 nan 8.230 nan 0.000 0.435 78 K N -0.017 120.383 120.400 0.001 0.000 2.063 78 K HA -0.208 4.112 4.320 0.000 0.000 0.208 78 K C 1.969 178.569 176.600 0.001 0.000 1.048 78 K CA 1.544 57.831 56.287 0.001 0.000 0.928 78 K CB -0.078 32.423 32.500 0.001 0.000 0.713 78 K HN 0.378 nan 8.250 nan 0.000 0.442 79 E N 0.267 120.467 120.200 0.001 0.000 2.106 79 E HA -0.168 4.182 4.350 0.000 0.000 0.192 79 E C 2.070 178.670 176.600 0.000 0.000 0.984 79 E CA 0.938 57.339 56.400 0.001 0.000 0.806 79 E CB -0.094 29.607 29.700 0.001 0.000 0.750 79 E HN 0.334 nan 8.360 nan 0.000 0.458 80 A N 1.917 124.737 122.820 0.000 0.000 1.902 80 A HA -0.211 4.110 4.320 0.000 0.000 0.217 80 A C 2.145 179.729 177.584 0.000 0.000 1.181 80 A CA 1.377 53.414 52.037 0.000 0.000 0.623 80 A CB -0.475 18.525 19.000 0.000 0.000 0.818 80 A HN 0.070 nan 8.150 nan 0.000 0.443 81 R N -0.257 120.243 120.500 0.000 0.000 2.083 81 R HA -0.207 4.134 4.340 0.000 0.000 0.237 81 R C 2.285 178.585 176.300 0.000 0.000 1.137 81 R CA 2.035 58.135 56.100 0.000 0.000 0.951 81 R CB -0.409 29.891 30.300 0.000 0.000 0.851 81 R HN 0.717 nan 8.270 nan 0.000 0.434 82 Q N -0.352 119.448 119.800 0.000 0.000 2.096 82 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 82 Q C 2.257 178.257 176.000 0.000 0.000 0.982 82 Q CA 1.559 57.362 55.803 0.000 0.000 0.850 82 Q CB 0.003 28.741 28.738 0.000 0.000 0.901 82 Q HN 0.416 nan 8.270 nan 0.000 0.422 83 Q N 0.202 120.002 119.800 0.000 0.000 2.123 83 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 83 Q C 2.225 178.225 176.000 0.000 0.000 0.966 83 Q CA 0.847 56.650 55.803 0.000 0.000 0.845 83 Q CB -0.063 28.675 28.738 0.000 0.000 0.907 83 Q HN 0.426 nan 8.270 nan 0.000 0.439 84 L N 0.337 121.560 121.223 0.000 0.000 2.046 84 L HA -0.180 4.160 4.340 0.000 0.000 0.208 84 L C 2.399 179.269 176.870 0.000 0.000 1.077 84 L CA 0.813 55.653 54.840 0.000 0.000 0.747 84 L CB -0.415 41.644 42.059 0.000 0.000 0.896 84 L HN 0.173 nan 8.230 nan 0.000 0.432 85 L N -0.676 120.547 121.223 0.000 0.000 2.046 85 L HA -0.211 4.129 4.340 0.000 0.000 0.208 85 L C 2.823 179.693 176.870 0.000 0.000 1.077 85 L CA 1.238 56.078 54.840 0.000 0.000 0.747 85 L CB -0.713 41.346 42.059 0.000 0.000 0.896 85 L HN 0.250 nan 8.230 nan 0.000 0.432 86 A N -0.255 122.565 122.820 0.000 0.000 1.930 86 A HA -0.195 4.125 4.320 0.000 0.000 0.217 86 A C 2.191 179.775 177.584 0.000 0.000 1.175 86 A CA 1.386 53.423 52.037 0.000 0.000 0.627 86 A CB -0.579 18.422 19.000 0.000 0.000 0.815 86 A HN 0.321 nan 8.150 nan 0.000 0.443 87 L N -0.033 121.190 121.223 0.000 0.000 2.046 87 L HA -0.106 4.234 4.340 0.000 0.000 0.208 87 L C 2.429 179.299 176.870 0.000 0.000 1.077 87 L CA 2.398 57.238 54.840 0.000 0.000 0.747 87 L CB -0.575 41.485 42.059 0.000 0.000 0.896 87 L HN 0.476 nan 8.230 nan 0.000 0.432 88 R N -0.419 120.081 120.500 0.000 0.000 2.096 88 R HA -0.176 4.164 4.340 0.000 0.000 0.235 88 R C 2.087 178.387 176.300 0.000 0.000 1.127 88 R CA 1.863 57.963 56.100 0.000 0.000 0.968 88 R CB -0.204 30.096 30.300 0.000 0.000 0.861 88 R HN 0.554 nan 8.270 nan 0.000 0.440 89 E N -0.055 120.145 120.200 0.000 0.000 2.106 89 E HA -0.187 4.163 4.350 0.000 0.000 0.192 89 E C 1.898 178.498 176.600 0.000 0.000 0.984 89 E CA 1.183 57.583 56.400 0.000 0.000 0.806 89 E CB 0.005 29.705 29.700 0.000 0.000 0.750 89 E HN 0.492 nan 8.360 nan 0.000 0.458 90 E N 0.470 120.671 120.200 0.000 0.000 2.072 90 E HA -0.141 4.209 4.350 0.000 0.000 0.191 90 E C 2.173 178.773 176.600 0.000 0.000 0.985 90 E CA 0.755 57.155 56.400 0.000 0.000 0.801 90 E CB 0.171 29.871 29.700 0.000 0.000 0.750 90 E HN 0.028 nan 8.360 nan 0.000 0.452 91 V N 1.449 121.363 119.914 0.000 0.000 2.295 91 V HA -0.291 3.830 4.120 0.000 0.000 0.246 91 V C 1.593 177.687 176.094 0.000 0.000 1.049 91 V CA 2.181 64.481 62.300 0.000 0.000 1.024 91 V CB -0.492 31.331 31.823 0.000 0.000 0.648 91 V HN 0.236 nan 8.190 nan 0.000 0.447 92 D N -0.192 120.208 120.400 0.000 0.000 2.126 92 D HA -0.190 4.450 4.640 0.000 0.000 0.190 92 D C 2.337 178.637 176.300 0.000 0.000 1.001 92 D CA 1.184 55.184 54.000 0.000 0.000 0.841 92 D CB -0.257 40.543 40.800 0.000 0.000 0.949 92 D HN 0.162 nan 8.370 nan 0.000 0.446 93 R N -0.507 119.993 120.500 0.000 0.000 2.261 93 R HA -0.002 4.338 4.340 0.000 0.000 0.236 93 R C 0.496 176.796 176.300 0.000 0.000 1.141 93 R CA 0.564 56.664 56.100 0.000 0.000 1.001 93 R CB -0.546 29.754 30.300 0.000 0.000 0.866 93 R HN 0.291 nan 8.270 nan 0.000 0.468 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