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_A 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 0.000 174.523 174.600 -0.129 0.000 1.055 52 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 52 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 53 A N 1.718 124.451 122.820 -0.145 0.000 1.948 53 A HA -0.033 4.288 4.320 0.000 0.000 0.220 53 A C 1.895 179.155 177.584 -0.540 0.000 1.177 53 A CA 1.779 53.646 52.037 -0.284 0.000 0.636 53 A CB -0.543 18.372 19.000 -0.142 0.000 0.815 53 A HN 0.545 nan 8.150 nan 0.000 0.449 54 R N -0.847 119.504 120.500 -0.248 0.000 2.310 54 R HA 0.010 4.350 4.340 0.000 0.000 0.202 54 R C 0.823 177.063 176.300 -0.099 0.000 0.933 54 R CA 0.402 56.415 56.100 -0.145 0.000 1.054 54 R CB -0.007 30.296 30.300 0.005 0.000 0.985 54 R HN 0.474 nan 8.270 nan 0.000 0.489 55 D N 0.705 121.038 120.400 -0.113 0.000 2.097 55 D HA -0.148 4.492 4.640 0.000 0.000 0.195 55 D C 1.572 177.824 176.300 -0.080 0.000 0.989 55 D CA 1.232 55.188 54.000 -0.073 0.000 0.827 55 D CB 0.129 40.892 40.800 -0.062 0.000 0.966 55 D HN 0.084 nan 8.370 nan 0.000 0.456 56 I N 1.065 121.543 120.570 -0.152 0.000 2.286 56 I HA -0.188 3.982 4.170 0.000 0.000 0.245 56 I C 2.146 178.245 176.117 -0.030 0.000 1.104 56 I CA 1.079 62.310 61.300 -0.115 0.000 1.397 56 I CB -0.604 37.310 38.000 -0.144 0.000 1.072 56 I HN 0.088 nan 8.210 nan 0.000 0.417 57 H N 0.525 119.595 119.070 -0.000 0.000 2.421 57 H HA -0.069 4.487 4.556 -0.000 0.000 0.298 57 H C 2.065 177.393 175.328 -0.000 0.000 1.087 57 H CA 1.010 57.058 56.048 -0.000 0.000 1.330 57 H CB -0.399 29.363 29.762 -0.000 0.000 1.388 57 H HN 0.435 nan 8.280 nan 0.000 0.526 58 Q N 0.493 120.346 119.800 0.089 0.000 2.050 58 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 58 Q C 2.724 178.746 176.000 0.037 0.000 0.980 58 Q CA 0.733 56.566 55.803 0.050 0.000 0.840 58 Q CB -0.370 28.383 28.738 0.024 0.000 0.898 58 Q HN 0.448 nan 8.270 nan 0.000 0.424 59 L N 0.712 121.950 121.223 0.026 0.000 2.046 59 L HA -0.200 4.140 4.340 0.000 0.000 0.208 59 L C 2.374 179.262 176.870 0.029 0.000 1.077 59 L CA 1.265 56.117 54.840 0.020 0.000 0.747 59 L CB -0.457 41.608 42.059 0.008 0.000 0.896 59 L HN 0.240 nan 8.230 nan 0.000 0.432 60 E N 0.220 120.449 120.200 0.049 0.000 2.058 60 E HA -0.241 4.109 4.350 0.000 0.000 0.194 60 E C 2.332 178.955 176.600 0.037 0.000 0.997 60 E CA 1.215 57.645 56.400 0.050 0.000 0.801 60 E CB -0.223 29.525 29.700 0.081 0.000 0.746 60 E HN 0.499 nan 8.360 nan 0.000 0.450 61 A N 1.504 124.349 122.820 0.042 0.000 1.908 61 A HA -0.222 4.098 4.320 0.000 0.000 0.218 61 A C 2.096 179.692 177.584 0.019 0.000 1.181 61 A CA 1.315 53.368 52.037 0.027 0.000 0.627 61 A CB -0.378 18.640 19.000 0.029 0.000 0.818 61 A HN 0.055 nan 8.150 nan 0.000 0.445 62 R N -0.834 119.678 120.500 0.019 0.000 2.075 62 R HA -0.006 4.334 4.340 0.000 0.000 0.232 62 R C 2.046 178.353 176.300 0.012 0.000 1.126 62 R CA 1.413 57.521 56.100 0.014 0.000 0.963 62 R CB -0.507 29.800 30.300 0.013 0.000 0.858 62 R HN 0.635 nan 8.270 nan 0.000 0.435 63 I N 0.935 121.513 120.570 0.014 0.000 2.252 63 I HA -0.258 3.912 4.170 0.000 0.000 0.245 63 I C 1.675 177.798 176.117 0.009 0.000 1.102 63 I CA 1.216 62.523 61.300 0.011 0.000 1.385 63 I CB -0.278 37.729 38.000 0.013 0.000 1.064 63 I HN 0.025 nan 8.210 nan 0.000 0.414 64 D N 0.155 120.562 120.400 0.011 0.000 2.123 64 D HA -0.200 4.440 4.640 0.000 0.000 0.196 64 D C 2.312 178.615 176.300 0.006 0.000 0.992 64 D CA 1.492 55.497 54.000 0.007 0.000 0.833 64 D CB -0.286 40.518 40.800 0.007 0.000 0.954 64 D HN 0.148 nan 8.370 nan 0.000 0.455 65 S N -0.431 115.273 115.700 0.006 0.000 2.368 65 S HA -0.083 4.387 4.470 0.000 0.000 0.225 65 S C 2.100 176.703 174.600 0.004 0.000 1.030 65 S CA 0.633 58.836 58.200 0.005 0.000 0.999 65 S CB -0.276 62.927 63.200 0.006 0.000 0.844 65 S HN 0.178 nan 8.310 nan 0.000 0.459 66 L N 0.920 122.146 121.223 0.005 0.000 2.046 66 L HA -0.089 4.251 4.340 0.000 0.000 0.208 66 L C 2.865 179.737 176.870 0.004 0.000 1.077 66 L CA 1.274 56.117 54.840 0.004 0.000 0.747 66 L CB -0.613 41.448 42.059 0.005 0.000 0.896 66 L HN 0.403 nan 8.230 nan 0.000 0.432 67 A N -0.226 122.596 122.820 0.004 0.000 1.930 67 A HA -0.128 4.192 4.320 0.000 0.000 0.217 67 A C 2.496 180.082 177.584 0.002 0.000 1.175 67 A CA 1.564 53.602 52.037 0.003 0.000 0.627 67 A CB -0.598 18.404 19.000 0.004 0.000 0.815 67 A HN 0.405 nan 8.150 nan 0.000 0.443 68 A N -0.174 122.648 122.820 0.002 0.000 1.930 68 A HA -0.123 4.197 4.320 0.000 0.000 0.217 68 A C 2.247 179.832 177.584 0.002 0.000 1.175 68 A CA 1.370 53.408 52.037 0.002 0.000 0.627 68 A CB -0.402 18.599 19.000 0.001 0.000 0.815 68 A HN 0.544 nan 8.150 nan 0.000 0.443 69 R N -0.344 120.157 120.500 0.002 0.000 2.075 69 R HA -0.110 4.231 4.340 0.000 0.000 0.232 69 R C 2.235 178.536 176.300 0.002 0.000 1.126 69 R CA 1.146 57.247 56.100 0.002 0.000 0.963 69 R CB -0.493 29.808 30.300 0.002 0.000 0.858 69 R HN 0.677 nan 8.270 nan 0.000 0.435 70 N N 0.689 119.390 118.700 0.002 0.000 2.061 70 N HA -0.179 4.561 4.740 0.000 0.000 0.193 70 N C 1.457 176.968 175.510 0.001 0.000 1.030 70 N CA 1.803 54.854 53.050 0.002 0.000 0.856 70 N CB 0.005 38.493 38.487 0.002 0.000 1.023 70 N HN 0.039 nan 8.380 nan 0.000 0.424 71 S N 0.576 116.277 115.700 0.001 0.000 2.368 71 S HA -0.093 4.377 4.470 0.000 0.000 0.224 71 S C 1.809 176.409 174.600 0.001 0.000 1.029 71 S CA 0.903 59.104 58.200 0.001 0.000 0.988 71 S CB -0.130 63.071 63.200 0.001 0.000 0.838 71 S HN 0.444 nan 8.310 nan 0.000 0.462 72 K N 1.064 121.465 120.400 0.001 0.000 2.063 72 K HA -0.078 4.242 4.320 0.000 0.000 0.208 72 K C 1.966 178.566 176.600 0.001 0.000 1.048 72 K CA 1.165 57.453 56.287 0.001 0.000 0.928 72 K CB -0.267 32.233 32.500 0.001 0.000 0.713 72 K HN 0.280 nan 8.250 nan 0.000 0.442 73 L N 0.317 121.541 121.223 0.001 0.000 2.017 73 L HA -0.205 4.135 4.340 0.000 0.000 0.208 73 L C 2.772 179.643 176.870 0.001 0.000 1.073 73 L CA 1.325 56.166 54.840 0.001 0.000 0.745 73 L CB -0.366 41.693 42.059 0.001 0.000 0.894 73 L HN 0.325 nan 8.230 nan 0.000 0.432 74 M N -0.466 119.134 119.600 0.001 0.000 2.117 74 M HA -0.187 4.293 4.480 0.000 0.000 0.262 74 M C 2.159 178.459 176.300 0.001 0.000 1.065 74 M CA 1.674 56.974 55.300 0.001 0.000 1.114 74 M CB -0.234 32.366 32.600 0.001 0.000 1.361 74 M HN 0.033 nan 8.290 nan 0.000 0.408 75 E N -0.550 119.651 120.200 0.000 0.000 2.077 75 E HA -0.135 4.215 4.350 0.000 0.000 0.193 75 E C 2.013 178.613 176.600 0.000 0.000 0.989 75 E CA 1.906 58.306 56.400 0.000 0.000 0.800 75 E CB -0.582 29.118 29.700 0.000 0.000 0.746 75 E HN 0.541 nan 8.360 nan 0.000 0.452 76 T N 1.648 116.203 114.554 0.000 0.000 2.746 76 T HA -0.075 4.276 4.350 0.000 0.000 0.267 76 T C 2.111 176.811 174.700 0.000 0.000 1.039 76 T CA 0.720 62.820 62.100 0.000 0.000 1.142 76 T CB -0.188 68.680 68.868 0.000 0.000 0.866 76 T HN 0.098 nan 8.240 nan 0.000 0.444 77 L N 0.349 121.572 121.223 0.000 0.000 2.083 77 L HA -0.100 4.240 4.340 0.000 0.000 0.209 77 L C 2.650 179.520 176.870 0.000 0.000 1.083 77 L CA 1.378 56.218 54.840 0.000 0.000 0.752 77 L CB -0.382 41.677 42.059 0.000 0.000 0.899 77 L HN 0.228 nan 8.230 nan 0.000 0.433 78 K N -0.053 120.347 120.400 0.000 0.000 2.097 78 K HA -0.196 4.124 4.320 0.000 0.000 0.206 78 K C 1.954 178.555 176.600 0.000 0.000 1.049 78 K CA 1.462 57.750 56.287 0.000 0.000 0.933 78 K CB -0.055 32.445 32.500 0.000 0.000 0.717 78 K HN 0.387 nan 8.250 nan 0.000 0.442 79 E N 0.396 120.596 120.200 0.000 0.000 2.072 79 E HA -0.173 4.178 4.350 0.000 0.000 0.191 79 E C 2.064 178.665 176.600 0.000 0.000 0.985 79 E CA 0.983 57.383 56.400 0.000 0.000 0.801 79 E CB -0.111 29.589 29.700 0.000 0.000 0.750 79 E HN 0.324 nan 8.360 nan 0.000 0.452 80 A N 1.917 124.737 122.820 0.000 0.000 1.902 80 A HA -0.220 4.100 4.320 0.000 0.000 0.217 80 A C 2.149 179.734 177.584 0.000 0.000 1.181 80 A CA 1.472 53.509 52.037 0.000 0.000 0.623 80 A CB -0.497 18.503 19.000 0.000 0.000 0.818 80 A HN 0.081 nan 8.150 nan 0.000 0.443 81 R N -0.284 120.217 120.500 0.000 0.000 2.083 81 R HA -0.211 4.129 4.340 0.000 0.000 0.237 81 R C 2.301 178.601 176.300 0.000 0.000 1.137 81 R CA 2.055 58.155 56.100 0.000 0.000 0.951 81 R CB -0.402 29.899 30.300 0.000 0.000 0.851 81 R HN 0.722 nan 8.270 nan 0.000 0.434 82 Q N -0.227 119.573 119.800 0.000 0.000 2.096 82 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 82 Q C 2.294 178.294 176.000 0.000 0.000 0.982 82 Q CA 1.649 57.452 55.803 0.000 0.000 0.850 82 Q CB -0.026 28.712 28.738 0.000 0.000 0.901 82 Q HN 0.492 nan 8.270 nan 0.000 0.422 83 Q N 0.242 120.042 119.800 0.000 0.000 2.119 83 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 83 Q C 2.253 178.253 176.000 0.000 0.000 0.972 83 Q CA 0.855 56.658 55.803 0.000 0.000 0.847 83 Q CB -0.051 28.687 28.738 0.000 0.000 0.903 83 Q HN 0.427 nan 8.270 nan 0.000 0.433 84 L N 0.475 121.698 121.223 0.000 0.000 2.046 84 L HA -0.207 4.133 4.340 0.000 0.000 0.208 84 L C 2.396 179.266 176.870 0.000 0.000 1.077 84 L CA 0.919 55.759 54.840 0.000 0.000 0.747 84 L CB -0.420 41.639 42.059 0.000 0.000 0.896 84 L HN 0.205 nan 8.230 nan 0.000 0.432 85 L N -0.637 120.586 121.223 0.000 0.000 2.046 85 L HA -0.212 4.128 4.340 0.000 0.000 0.208 85 L C 2.838 179.708 176.870 0.000 0.000 1.077 85 L CA 1.228 56.068 54.840 0.000 0.000 0.747 85 L CB -0.733 41.326 42.059 0.000 0.000 0.896 85 L HN 0.252 nan 8.230 nan 0.000 0.432 86 A N -0.222 122.598 122.820 0.000 0.000 1.930 86 A HA -0.195 4.126 4.320 0.000 0.000 0.217 86 A C 2.189 179.773 177.584 0.000 0.000 1.175 86 A CA 1.381 53.418 52.037 0.000 0.000 0.627 86 A CB -0.589 18.411 19.000 0.000 0.000 0.815 86 A HN 0.312 nan 8.150 nan 0.000 0.443 87 L N 0.041 121.264 121.223 0.000 0.000 2.046 87 L HA -0.104 4.236 4.340 0.000 0.000 0.208 87 L C 2.418 179.288 176.870 0.000 0.000 1.077 87 L CA 2.396 57.236 54.840 0.000 0.000 0.747 87 L CB -0.637 41.422 42.059 0.000 0.000 0.896 87 L HN 0.485 nan 8.230 nan 0.000 0.432 88 R N -0.498 120.002 120.500 0.000 0.000 2.120 88 R HA -0.160 4.180 4.340 0.000 0.000 0.234 88 R C 2.039 178.339 176.300 0.000 0.000 1.123 88 R CA 1.717 57.817 56.100 0.000 0.000 0.975 88 R CB -0.146 30.154 30.300 0.000 0.000 0.866 88 R HN 0.561 nan 8.270 nan 0.000 0.446 89 E N -0.055 120.145 120.200 0.000 0.000 2.107 89 E HA -0.167 4.183 4.350 0.000 0.000 0.191 89 E C 1.845 178.445 176.600 0.000 0.000 0.982 89 E CA 1.081 57.481 56.400 0.000 0.000 0.809 89 E CB 0.032 29.732 29.700 0.000 0.000 0.756 89 E HN 0.484 nan 8.360 nan 0.000 0.459 90 E N 0.579 120.779 120.200 0.000 0.000 2.072 90 E HA -0.145 4.205 4.350 0.000 0.000 0.191 90 E C 2.185 178.785 176.600 0.000 0.000 0.985 90 E CA 0.876 57.276 56.400 0.000 0.000 0.801 90 E CB 0.123 29.823 29.700 0.000 0.000 0.750 90 E HN 0.021 nan 8.360 nan 0.000 0.452 91 V N 1.892 121.806 119.914 0.000 0.000 2.332 91 V HA -0.272 3.848 4.120 0.000 0.000 0.248 91 V C 1.591 177.686 176.094 0.000 0.000 1.055 91 V CA 2.006 64.306 62.300 0.000 0.000 1.038 91 V CB -0.433 31.390 31.823 0.000 0.000 0.651 91 V HN 0.239 nan 8.190 nan 0.000 0.450 92 D N -0.283 120.117 120.400 0.000 0.000 2.117 92 D HA -0.148 4.493 4.640 0.000 0.000 0.197 92 D C 2.334 178.634 176.300 0.000 0.000 0.987 92 D CA 0.809 54.809 54.000 0.000 0.000 0.829 92 D CB -0.390 40.410 40.800 0.000 0.000 0.961 92 D HN 0.123 nan 8.370 nan 0.000 0.460 93 R N -0.007 120.493 120.500 0.000 0.000 2.226 93 R HA 0.021 4.361 4.340 0.000 0.000 0.246 93 R C 0.860 177.160 176.300 0.000 0.000 1.161 93 R CA 0.345 56.445 56.100 0.000 0.000 0.997 93 R CB -0.572 29.728 30.300 0.000 0.000 0.870 93 R HN 0.253 nan 8.270 nan 0.000 0.465 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