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_E 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 0.000 174.619 174.600 0.032 0.000 1.055 52 S CA 0.000 58.215 58.200 0.024 0.000 1.107 52 S CB 0.000 63.208 63.200 0.013 0.000 0.593 53 A N 2.181 125.034 122.820 0.054 0.000 2.070 53 A HA 0.028 4.349 4.320 0.001 0.000 0.220 53 A C 2.088 179.794 177.584 0.203 0.000 1.159 53 A CA 1.410 53.500 52.037 0.089 0.000 0.656 53 A CB -0.592 18.491 19.000 0.139 0.000 0.800 53 A HN 0.630 nan 8.150 nan 0.000 0.453 54 R N -0.269 120.322 120.500 0.153 0.000 2.115 54 R HA -0.133 4.207 4.340 0.001 0.000 0.230 54 R C 1.118 177.475 176.300 0.095 0.000 1.111 54 R CA 1.514 57.697 56.100 0.137 0.000 0.976 54 R CB -0.243 30.097 30.300 0.066 0.000 0.870 54 R HN 0.460 nan 8.270 nan 0.000 0.445 55 D N 0.629 121.061 120.400 0.054 0.000 2.084 55 D HA -0.170 4.470 4.640 0.001 0.000 0.194 55 D C 1.930 178.238 176.300 0.013 0.000 0.990 55 D CA 1.352 55.368 54.000 0.027 0.000 0.826 55 D CB -0.179 40.629 40.800 0.012 0.000 0.971 55 D HN 0.289 nan 8.370 nan 0.000 0.453 56 I N 0.331 120.890 120.570 -0.018 0.000 2.315 56 I HA -0.250 3.920 4.170 0.001 0.000 0.248 56 I C 2.102 178.154 176.117 -0.109 0.000 1.117 56 I CA 1.144 62.393 61.300 -0.085 0.000 1.404 56 I CB -0.185 37.727 38.000 -0.147 0.000 1.071 56 I HN 0.054 nan 8.210 nan 0.000 0.419 57 H N -0.522 118.548 119.070 -0.000 0.000 2.423 57 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 57 H C 2.206 177.534 175.328 -0.000 0.000 1.075 57 H CA 1.306 57.354 56.048 -0.000 0.000 1.342 57 H CB 0.025 29.787 29.762 -0.000 0.000 1.395 57 H HN 0.361 nan 8.280 nan 0.000 0.530 58 Q N 0.611 120.477 119.800 0.110 0.000 2.079 58 Q HA -0.116 4.224 4.340 0.001 0.000 0.200 58 Q C 1.985 178.005 176.000 0.034 0.000 0.974 58 Q CA 1.029 56.868 55.803 0.060 0.000 0.840 58 Q CB 0.051 28.815 28.738 0.043 0.000 0.898 58 Q HN 0.482 nan 8.270 nan 0.000 0.430 59 L N 0.395 121.628 121.223 0.018 0.000 2.046 59 L HA -0.193 4.147 4.340 0.001 0.000 0.208 59 L C 2.296 179.167 176.870 0.002 0.000 1.077 59 L CA 1.457 56.299 54.840 0.003 0.000 0.747 59 L CB -0.408 41.645 42.059 -0.010 0.000 0.896 59 L HN 0.293 nan 8.230 nan 0.000 0.432 60 E N 0.188 120.386 120.200 -0.003 0.000 2.077 60 E HA -0.215 4.135 4.350 0.001 0.000 0.193 60 E C 2.309 178.921 176.600 0.020 0.000 0.989 60 E CA 1.137 57.537 56.400 -0.001 0.000 0.800 60 E CB -0.191 29.500 29.700 -0.016 0.000 0.746 60 E HN 0.495 nan 8.360 nan 0.000 0.452 61 A N 1.506 124.348 122.820 0.037 0.000 1.902 61 A HA -0.233 4.087 4.320 0.001 0.000 0.217 61 A C 2.123 179.719 177.584 0.020 0.000 1.181 61 A CA 1.828 53.886 52.037 0.034 0.000 0.623 61 A CB -0.434 18.590 19.000 0.040 0.000 0.818 61 A HN 0.066 nan 8.150 nan 0.000 0.443 62 R N -0.125 120.385 120.500 0.017 0.000 2.075 62 R HA 0.021 4.361 4.340 0.001 0.000 0.232 62 R C 1.788 178.092 176.300 0.007 0.000 1.126 62 R CA 1.609 57.715 56.100 0.011 0.000 0.963 62 R CB -0.534 29.771 30.300 0.009 0.000 0.858 62 R HN 0.528 nan 8.270 nan 0.000 0.435 63 I N 0.747 121.321 120.570 0.006 0.000 2.252 63 I HA -0.245 3.925 4.170 0.001 0.000 0.245 63 I C 1.445 177.565 176.117 0.004 0.000 1.102 63 I CA 1.336 62.638 61.300 0.003 0.000 1.385 63 I CB -0.321 37.679 38.000 -0.001 0.000 1.064 63 I HN 0.201 nan 8.210 nan 0.000 0.414 64 D N 0.155 120.560 120.400 0.007 0.000 2.123 64 D HA -0.192 4.448 4.640 0.001 0.000 0.196 64 D C 2.308 178.613 176.300 0.007 0.000 0.992 64 D CA 1.474 55.479 54.000 0.008 0.000 0.833 64 D CB -0.283 40.525 40.800 0.013 0.000 0.954 64 D HN 0.144 nan 8.370 nan 0.000 0.455 65 S N -0.391 115.314 115.700 0.008 0.000 2.368 65 S HA -0.089 4.381 4.470 0.001 0.000 0.225 65 S C 2.084 176.687 174.600 0.005 0.000 1.030 65 S CA 0.650 58.854 58.200 0.007 0.000 0.999 65 S CB -0.257 62.947 63.200 0.007 0.000 0.844 65 S HN 0.177 nan 8.310 nan 0.000 0.459 66 L N 0.908 122.134 121.223 0.004 0.000 2.056 66 L HA -0.052 4.288 4.340 0.001 0.000 0.207 66 L C 2.893 179.765 176.870 0.003 0.000 1.078 66 L CA 1.182 56.024 54.840 0.003 0.000 0.749 66 L CB -0.627 41.433 42.059 0.002 0.000 0.901 66 L HN 0.405 nan 8.230 nan 0.000 0.433 67 A N -0.099 122.723 122.820 0.003 0.000 1.933 67 A HA -0.175 4.146 4.320 0.001 0.000 0.218 67 A C 2.498 180.084 177.584 0.003 0.000 1.175 67 A CA 1.712 53.750 52.037 0.002 0.000 0.628 67 A CB -0.639 18.362 19.000 0.003 0.000 0.814 67 A HN 0.412 nan 8.150 nan 0.000 0.444 68 A N -0.324 122.498 122.820 0.003 0.000 1.930 68 A HA -0.117 4.204 4.320 0.001 0.000 0.217 68 A C 2.244 179.829 177.584 0.003 0.000 1.175 68 A CA 1.393 53.432 52.037 0.003 0.000 0.627 68 A CB -0.409 18.594 19.000 0.004 0.000 0.815 68 A HN 0.540 nan 8.150 nan 0.000 0.443 69 R N -0.292 120.209 120.500 0.003 0.000 2.075 69 R HA -0.119 4.221 4.340 0.001 0.000 0.232 69 R C 2.257 178.558 176.300 0.002 0.000 1.126 69 R CA 1.220 57.322 56.100 0.002 0.000 0.963 69 R CB -0.439 29.862 30.300 0.002 0.000 0.858 69 R HN 0.688 nan 8.270 nan 0.000 0.435 70 N N 0.564 119.265 118.700 0.002 0.000 2.094 70 N HA -0.162 4.578 4.740 0.001 0.000 0.191 70 N C 1.406 176.917 175.510 0.001 0.000 1.023 70 N CA 1.710 54.761 53.050 0.001 0.000 0.857 70 N CB 0.025 38.512 38.487 0.001 0.000 1.013 70 N HN 0.037 nan 8.380 nan 0.000 0.426 71 S N 0.692 116.393 115.700 0.002 0.000 2.368 71 S HA -0.094 4.376 4.470 0.001 0.000 0.224 71 S C 1.802 176.403 174.600 0.001 0.000 1.029 71 S CA 0.890 59.091 58.200 0.001 0.000 0.988 71 S CB -0.150 63.051 63.200 0.002 0.000 0.838 71 S HN 0.445 nan 8.310 nan 0.000 0.462 72 K N 1.063 121.464 120.400 0.002 0.000 2.032 72 K HA -0.108 4.213 4.320 0.001 0.000 0.209 72 K C 1.971 178.571 176.600 0.001 0.000 1.048 72 K CA 1.259 57.547 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 0.275 nan 8.250 nan 0.000 0.441 73 L N 0.478 121.702 121.223 0.001 0.000 2.012 73 L HA -0.221 4.119 4.340 0.001 0.000 0.210 73 L C 2.762 179.633 176.870 0.001 0.000 1.073 73 L CA 1.225 56.065 54.840 0.001 0.000 0.748 73 L CB -0.360 41.699 42.059 0.001 0.000 0.891 73 L HN 0.311 nan 8.230 nan 0.000 0.431 74 M N -1.069 118.531 119.600 0.001 0.000 2.117 74 M HA -0.173 4.307 4.480 0.001 0.000 0.262 74 M C 2.284 178.585 176.300 0.001 0.000 1.065 74 M CA 1.451 56.752 55.300 0.001 0.000 1.114 74 M CB -0.720 31.881 32.600 0.001 0.000 1.361 74 M HN 0.222 nan 8.290 nan 0.000 0.408 75 E N 0.133 120.334 120.200 0.001 0.000 2.077 75 E HA -0.118 4.232 4.350 0.001 0.000 0.193 75 E C 1.951 178.552 176.600 0.001 0.000 0.989 75 E CA 1.545 57.946 56.400 0.001 0.000 0.800 75 E CB -0.326 29.374 29.700 0.001 0.000 0.746 75 E HN 0.441 nan 8.360 nan 0.000 0.452 76 T N 1.727 116.282 114.554 0.001 0.000 2.746 76 T HA -0.107 4.243 4.350 0.001 0.000 0.267 76 T C 2.114 176.815 174.700 0.001 0.000 1.039 76 T CA 0.852 62.953 62.100 0.001 0.000 1.142 76 T CB -0.219 68.649 68.868 0.001 0.000 0.866 76 T HN 0.106 nan 8.240 nan 0.000 0.444 77 L N 0.270 121.493 121.223 0.001 0.000 2.083 77 L HA -0.092 4.249 4.340 0.001 0.000 0.209 77 L C 2.667 179.537 176.870 0.000 0.000 1.083 77 L CA 1.344 56.185 54.840 0.001 0.000 0.752 77 L CB -0.381 41.678 42.059 0.000 0.000 0.899 77 L HN 0.222 nan 8.230 nan 0.000 0.433 78 K N 0.037 120.437 120.400 0.000 0.000 2.063 78 K HA -0.220 4.100 4.320 0.001 0.000 0.208 78 K C 1.970 178.570 176.600 0.000 0.000 1.048 78 K CA 1.674 57.961 56.287 0.000 0.000 0.928 78 K CB -0.079 32.422 32.500 0.001 0.000 0.713 78 K HN 0.371 nan 8.250 nan 0.000 0.442 79 E N 0.259 120.459 120.200 0.000 0.000 2.077 79 E HA -0.184 4.167 4.350 0.001 0.000 0.193 79 E C 2.049 178.649 176.600 0.000 0.000 0.989 79 E CA 1.060 57.460 56.400 0.000 0.000 0.800 79 E CB -0.124 29.576 29.700 0.001 0.000 0.746 79 E HN 0.338 nan 8.360 nan 0.000 0.452 80 A N 1.761 124.581 122.820 0.000 0.000 1.902 80 A HA -0.221 4.100 4.320 0.001 0.000 0.217 80 A C 2.133 179.717 177.584 0.000 0.000 1.181 80 A CA 1.462 53.499 52.037 0.000 0.000 0.623 80 A CB -0.485 18.515 19.000 0.000 0.000 0.818 80 A HN 0.080 nan 8.150 nan 0.000 0.443 81 R N -0.300 120.200 120.500 0.000 0.000 2.083 81 R HA -0.209 4.131 4.340 0.001 0.000 0.237 81 R C 2.297 178.597 176.300 0.000 0.000 1.137 81 R CA 2.055 58.155 56.100 0.000 0.000 0.951 81 R CB -0.393 29.907 30.300 0.000 0.000 0.851 81 R HN 0.718 nan 8.270 nan 0.000 0.434 82 Q N -0.252 119.548 119.800 0.000 0.000 2.096 82 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 82 Q C 2.288 178.288 176.000 0.000 0.000 0.982 82 Q CA 1.668 57.471 55.803 0.000 0.000 0.850 82 Q CB -0.005 28.733 28.738 0.000 0.000 0.901 82 Q HN 0.473 nan 8.270 nan 0.000 0.422 83 Q N 0.141 119.941 119.800 0.000 0.000 2.123 83 Q HA -0.086 4.255 4.340 0.001 0.000 0.199 83 Q C 2.218 178.218 176.000 0.000 0.000 0.966 83 Q CA 0.836 56.639 55.803 0.000 0.000 0.845 83 Q CB -0.002 28.736 28.738 0.000 0.000 0.907 83 Q HN 0.427 nan 8.270 nan 0.000 0.439 84 L N 0.418 121.641 121.223 0.000 0.000 2.056 84 L HA -0.184 4.156 4.340 0.001 0.000 0.207 84 L C 2.370 179.240 176.870 0.000 0.000 1.078 84 L CA 0.814 55.654 54.840 0.000 0.000 0.749 84 L CB -0.360 41.699 42.059 0.000 0.000 0.901 84 L HN 0.194 nan 8.230 nan 0.000 0.433 85 L N -0.637 120.586 121.223 0.000 0.000 2.046 85 L HA -0.214 4.126 4.340 0.001 0.000 0.208 85 L C 2.818 179.688 176.870 0.000 0.000 1.077 85 L CA 1.219 56.059 54.840 0.000 0.000 0.747 85 L CB -0.717 41.342 42.059 0.000 0.000 0.896 85 L HN 0.254 nan 8.230 nan 0.000 0.432 86 A N -0.250 122.570 122.820 0.000 0.000 1.930 86 A HA -0.189 4.131 4.320 0.001 0.000 0.217 86 A C 2.184 179.768 177.584 0.000 0.000 1.175 86 A CA 1.335 53.372 52.037 0.000 0.000 0.627 86 A CB -0.562 18.438 19.000 0.000 0.000 0.815 86 A HN 0.314 nan 8.150 nan 0.000 0.443 87 L N 0.004 121.228 121.223 0.000 0.000 2.046 87 L HA -0.091 4.249 4.340 0.001 0.000 0.208 87 L C 2.412 179.282 176.870 0.000 0.000 1.077 87 L CA 2.378 57.218 54.840 0.000 0.000 0.747 87 L CB -0.613 41.447 42.059 0.000 0.000 0.896 87 L HN 0.482 nan 8.230 nan 0.000 0.432 88 R N -0.435 120.065 120.500 0.000 0.000 2.096 88 R HA -0.158 4.182 4.340 0.001 0.000 0.235 88 R C 2.070 178.370 176.300 0.000 0.000 1.127 88 R CA 1.727 57.827 56.100 0.000 0.000 0.968 88 R CB -0.187 30.113 30.300 0.000 0.000 0.861 88 R HN 0.540 nan 8.270 nan 0.000 0.440 89 E N -0.023 120.177 120.200 0.000 0.000 2.106 89 E HA -0.191 4.160 4.350 0.001 0.000 0.192 89 E C 1.868 178.468 176.600 0.000 0.000 0.984 89 E CA 1.249 57.649 56.400 0.000 0.000 0.806 89 E CB 0.026 29.726 29.700 0.000 0.000 0.750 89 E HN 0.496 nan 8.360 nan 0.000 0.458 90 E N 0.412 120.612 120.200 0.000 0.000 2.072 90 E HA -0.132 4.219 4.350 0.001 0.000 0.190 90 E C 2.174 178.774 176.600 0.000 0.000 0.982 90 E CA 0.796 57.196 56.400 0.000 0.000 0.803 90 E CB 0.170 29.870 29.700 0.000 0.000 0.755 90 E HN 0.019 nan 8.360 nan 0.000 0.453 91 V N 1.792 121.706 119.914 0.000 0.000 2.392 91 V HA -0.276 3.844 4.120 0.001 0.000 0.249 91 V C 1.558 177.652 176.094 0.000 0.000 1.059 91 V CA 1.992 64.292 62.300 0.000 0.000 1.051 91 V CB -0.457 31.366 31.823 0.000 0.000 0.658 91 V HN 0.227 nan 8.190 nan 0.000 0.455 92 D N -0.284 120.116 120.400 0.000 0.000 2.117 92 D HA -0.122 4.519 4.640 0.001 0.000 0.197 92 D C 2.395 178.695 176.300 0.000 0.000 0.987 92 D CA 0.801 54.801 54.000 0.000 0.000 0.829 92 D CB -0.299 40.501 40.800 0.000 0.000 0.961 92 D HN 0.242 nan 8.370 nan 0.000 0.460 93 R N -0.260 120.240 120.500 0.000 0.000 2.113 93 R HA -0.105 4.236 4.340 0.001 0.000 0.244 93 R C 1.152 177.452 176.300 0.000 0.000 1.142 93 R CA 0.672 56.772 56.100 0.000 0.000 0.953 93 R CB -0.887 29.413 30.300 0.000 0.000 0.860 93 R HN 0.257 nan 8.270 nan 0.000 0.438 94 L N 0.000 121.223 121.223 0.000 0.000 2.949 94 L HA 0.000 4.340 4.340 0.001 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