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_F 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 0.000 174.605 174.600 0.009 0.000 1.055 52 S CA 0.000 58.207 58.200 0.012 0.000 1.107 52 S CB 0.000 63.214 63.200 0.023 0.000 0.593 53 A N 0.631 123.469 122.820 0.030 0.000 2.019 53 A HA 0.016 4.336 4.320 0.000 0.000 0.219 53 A C 2.060 179.721 177.584 0.128 0.000 1.164 53 A CA 1.351 53.408 52.037 0.034 0.000 0.644 53 A CB -0.737 18.340 19.000 0.129 0.000 0.805 53 A HN 0.652 nan 8.150 nan 0.000 0.449 54 R N 0.209 120.785 120.500 0.127 0.000 2.120 54 R HA -0.121 4.219 4.340 0.000 0.000 0.234 54 R C 1.036 177.382 176.300 0.076 0.000 1.123 54 R CA 1.558 57.730 56.100 0.121 0.000 0.975 54 R CB -0.502 29.839 30.300 0.068 0.000 0.866 54 R HN 0.537 nan 8.270 nan 0.000 0.446 55 D N 0.405 120.826 120.400 0.035 0.000 2.084 55 D HA -0.134 4.506 4.640 0.000 0.000 0.196 55 D C 1.951 178.249 176.300 -0.002 0.000 0.985 55 D CA 0.912 54.919 54.000 0.013 0.000 0.826 55 D CB -0.070 40.730 40.800 -0.001 0.000 0.978 55 D HN 0.129 nan 8.370 nan 0.000 0.456 56 I N 0.660 121.203 120.570 -0.046 0.000 2.252 56 I HA -0.180 3.990 4.170 0.000 0.000 0.245 56 I C 2.160 178.221 176.117 -0.093 0.000 1.102 56 I CA 1.208 62.449 61.300 -0.098 0.000 1.385 56 I CB -1.419 36.478 38.000 -0.172 0.000 1.064 56 I HN 0.121 nan 8.210 nan 0.000 0.414 57 H N 0.125 119.195 119.070 -0.000 0.000 2.387 57 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 57 H C 2.332 177.660 175.328 -0.000 0.000 1.090 57 H CA 1.158 57.206 56.048 -0.000 0.000 1.332 57 H CB 0.154 29.916 29.762 -0.000 0.000 1.386 57 H HN 0.304 nan 8.280 nan 0.000 0.516 58 Q N 0.492 120.361 119.800 0.116 0.000 2.020 58 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 58 Q C 2.428 178.450 176.000 0.038 0.000 0.982 58 Q CA 1.179 57.019 55.803 0.062 0.000 0.838 58 Q CB -0.127 28.638 28.738 0.044 0.000 0.899 58 Q HN 0.500 nan 8.270 nan 0.000 0.423 59 L N 0.445 121.682 121.223 0.023 0.000 2.046 59 L HA -0.216 4.124 4.340 0.000 0.000 0.208 59 L C 2.318 179.195 176.870 0.012 0.000 1.077 59 L CA 1.293 56.139 54.840 0.010 0.000 0.747 59 L CB -0.435 41.622 42.059 -0.003 0.000 0.896 59 L HN 0.244 nan 8.230 nan 0.000 0.432 60 E N 0.137 120.346 120.200 0.016 0.000 2.058 60 E HA -0.250 4.100 4.350 0.000 0.000 0.194 60 E C 2.311 178.930 176.600 0.032 0.000 0.997 60 E CA 1.256 57.669 56.400 0.022 0.000 0.801 60 E CB -0.211 29.507 29.700 0.030 0.000 0.746 60 E HN 0.509 nan 8.360 nan 0.000 0.450 61 A N 1.334 124.181 122.820 0.044 0.000 1.933 61 A HA -0.191 4.129 4.320 0.000 0.000 0.218 61 A C 2.077 179.674 177.584 0.022 0.000 1.175 61 A CA 1.121 53.179 52.037 0.035 0.000 0.628 61 A CB -0.310 18.712 19.000 0.037 0.000 0.814 61 A HN 0.042 nan 8.150 nan 0.000 0.444 62 R N -0.620 119.892 120.500 0.019 0.000 2.075 62 R HA -0.022 4.318 4.340 0.000 0.000 0.232 62 R C 2.034 178.340 176.300 0.010 0.000 1.126 62 R CA 1.477 57.585 56.100 0.013 0.000 0.963 62 R CB -0.544 29.763 30.300 0.011 0.000 0.858 62 R HN 0.635 nan 8.270 nan 0.000 0.435 63 I N 0.935 121.511 120.570 0.010 0.000 2.226 63 I HA -0.270 3.900 4.170 0.000 0.000 0.245 63 I C 1.706 177.828 176.117 0.008 0.000 1.100 63 I CA 1.238 62.542 61.300 0.007 0.000 1.374 63 I CB -0.309 37.695 38.000 0.005 0.000 1.057 63 I HN 0.044 nan 8.210 nan 0.000 0.413 64 D N 0.165 120.572 120.400 0.012 0.000 2.117 64 D HA -0.187 4.453 4.640 0.000 0.000 0.197 64 D C 2.318 178.624 176.300 0.009 0.000 0.987 64 D CA 1.417 55.423 54.000 0.011 0.000 0.829 64 D CB -0.260 40.549 40.800 0.016 0.000 0.961 64 D HN 0.130 nan 8.370 nan 0.000 0.460 65 S N -0.390 115.315 115.700 0.009 0.000 2.370 65 S HA -0.112 4.358 4.470 0.000 0.000 0.226 65 S C 2.079 176.682 174.600 0.006 0.000 1.033 65 S CA 0.766 58.970 58.200 0.007 0.000 1.011 65 S CB -0.282 62.923 63.200 0.007 0.000 0.852 65 S HN 0.188 nan 8.310 nan 0.000 0.457 66 L N 0.768 121.994 121.223 0.005 0.000 2.093 66 L HA -0.046 4.294 4.340 0.000 0.000 0.208 66 L C 2.858 179.730 176.870 0.004 0.000 1.085 66 L CA 1.154 55.996 54.840 0.004 0.000 0.755 66 L CB -0.604 41.458 42.059 0.004 0.000 0.904 66 L HN 0.404 nan 8.230 nan 0.000 0.435 67 A N -0.119 122.704 122.820 0.004 0.000 1.933 67 A HA -0.164 4.156 4.320 0.000 0.000 0.218 67 A C 2.497 180.083 177.584 0.004 0.000 1.175 67 A CA 1.655 53.695 52.037 0.004 0.000 0.628 67 A CB -0.645 18.357 19.000 0.005 0.000 0.814 67 A HN 0.406 nan 8.150 nan 0.000 0.444 68 A N -0.242 122.581 122.820 0.004 0.000 1.930 68 A HA -0.136 4.184 4.320 0.000 0.000 0.217 68 A C 2.246 179.832 177.584 0.003 0.000 1.175 68 A CA 1.440 53.479 52.037 0.004 0.000 0.627 68 A CB -0.417 18.586 19.000 0.004 0.000 0.815 68 A HN 0.550 nan 8.150 nan 0.000 0.443 69 R N -0.350 120.152 120.500 0.003 0.000 2.075 69 R HA -0.110 4.230 4.340 0.000 0.000 0.232 69 R C 2.260 178.561 176.300 0.002 0.000 1.126 69 R CA 1.169 57.270 56.100 0.002 0.000 0.963 69 R CB -0.466 29.836 30.300 0.003 0.000 0.858 69 R HN 0.693 nan 8.270 nan 0.000 0.435 70 N N 0.633 119.334 118.700 0.002 0.000 2.061 70 N HA -0.171 4.569 4.740 0.000 0.000 0.193 70 N C 1.430 176.941 175.510 0.002 0.000 1.030 70 N CA 1.802 54.853 53.050 0.002 0.000 0.856 70 N CB 0.021 38.509 38.487 0.002 0.000 1.023 70 N HN 0.041 nan 8.380 nan 0.000 0.424 71 S N 0.782 116.483 115.700 0.002 0.000 2.368 71 S HA -0.123 4.347 4.470 0.000 0.000 0.225 71 S C 1.820 176.421 174.600 0.002 0.000 1.030 71 S CA 1.045 59.246 58.200 0.002 0.000 0.999 71 S CB -0.207 62.994 63.200 0.002 0.000 0.844 71 S HN 0.442 nan 8.310 nan 0.000 0.459 72 K N 1.097 121.498 120.400 0.002 0.000 2.044 72 K HA -0.120 4.200 4.320 0.000 0.000 0.210 72 K C 1.995 178.595 176.600 0.001 0.000 1.049 72 K CA 1.308 57.596 56.287 0.002 0.000 0.927 72 K CB -0.342 32.159 32.500 0.002 0.000 0.713 72 K HN 0.270 nan 8.250 nan 0.000 0.443 73 L N 0.297 121.521 121.223 0.001 0.000 2.013 73 L HA -0.241 4.099 4.340 0.000 0.000 0.212 73 L C 2.797 179.667 176.870 0.001 0.000 1.073 73 L CA 1.525 56.366 54.840 0.001 0.000 0.753 73 L CB -0.411 41.649 42.059 0.001 0.000 0.890 73 L HN 0.344 nan 8.230 nan 0.000 0.432 74 M N -0.035 119.565 119.600 0.001 0.000 2.117 74 M HA -0.222 4.258 4.480 0.000 0.000 0.262 74 M C 2.119 178.419 176.300 0.001 0.000 1.065 74 M CA 1.773 57.074 55.300 0.001 0.000 1.114 74 M CB -0.178 32.423 32.600 0.001 0.000 1.361 74 M HN 0.074 nan 8.290 nan 0.000 0.408 75 E N -0.784 119.417 120.200 0.001 0.000 2.077 75 E HA -0.135 4.215 4.350 0.000 0.000 0.193 75 E C 1.732 178.333 176.600 0.001 0.000 0.989 75 E CA 2.158 58.559 56.400 0.001 0.000 0.800 75 E CB -0.505 29.195 29.700 0.001 0.000 0.746 75 E HN 0.564 nan 8.360 nan 0.000 0.452 76 T N 0.887 115.441 114.554 0.001 0.000 2.720 76 T HA -0.130 4.220 4.350 0.000 0.000 0.268 76 T C 1.841 176.541 174.700 0.001 0.000 1.037 76 T CA 1.328 63.429 62.100 0.001 0.000 1.144 76 T CB -0.256 68.612 68.868 0.001 0.000 0.864 76 T HN 0.129 nan 8.240 nan 0.000 0.444 77 L N 0.205 121.429 121.223 0.001 0.000 2.093 77 L HA -0.072 4.268 4.340 0.000 0.000 0.208 77 L C 2.660 179.530 176.870 0.001 0.000 1.085 77 L CA 1.313 56.153 54.840 0.001 0.000 0.755 77 L CB -0.392 41.667 42.059 0.001 0.000 0.904 77 L HN 0.216 nan 8.230 nan 0.000 0.435 78 K N 0.125 120.526 120.400 0.001 0.000 2.063 78 K HA -0.208 4.112 4.320 0.000 0.000 0.208 78 K C 1.968 178.568 176.600 0.001 0.000 1.048 78 K CA 1.606 57.893 56.287 0.001 0.000 0.928 78 K CB -0.065 32.435 32.500 0.001 0.000 0.713 78 K HN 0.373 nan 8.250 nan 0.000 0.442 79 E N 0.257 120.458 120.200 0.001 0.000 2.106 79 E HA -0.163 4.187 4.350 0.000 0.000 0.192 79 E C 2.033 178.634 176.600 0.000 0.000 0.984 79 E CA 0.963 57.363 56.400 0.001 0.000 0.806 79 E CB -0.097 29.604 29.700 0.001 0.000 0.750 79 E HN 0.332 nan 8.360 nan 0.000 0.458 80 A N 1.808 124.628 122.820 0.000 0.000 1.902 80 A HA -0.207 4.113 4.320 0.000 0.000 0.217 80 A C 2.135 179.719 177.584 0.000 0.000 1.181 80 A CA 1.389 53.426 52.037 0.000 0.000 0.623 80 A CB -0.459 18.541 19.000 0.000 0.000 0.818 80 A HN 0.077 nan 8.150 nan 0.000 0.443 81 R N -0.310 120.191 120.500 0.000 0.000 2.083 81 R HA -0.217 4.123 4.340 0.000 0.000 0.237 81 R C 2.325 178.625 176.300 0.000 0.000 1.137 81 R CA 2.080 58.181 56.100 0.000 0.000 0.951 81 R CB -0.378 29.922 30.300 0.000 0.000 0.851 81 R HN 0.714 nan 8.270 nan 0.000 0.434 82 Q N -0.099 119.701 119.800 0.000 0.000 2.096 82 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 82 Q C 2.282 178.282 176.000 0.000 0.000 0.982 82 Q CA 1.882 57.685 55.803 0.000 0.000 0.850 82 Q CB -0.038 28.701 28.738 0.000 0.000 0.901 82 Q HN 0.523 nan 8.270 nan 0.000 0.422 83 Q N 0.134 119.934 119.800 0.000 0.000 2.119 83 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 83 Q C 2.159 178.159 176.000 0.000 0.000 0.972 83 Q CA 0.821 56.624 55.803 0.000 0.000 0.847 83 Q CB 0.010 28.748 28.738 0.000 0.000 0.903 83 Q HN 0.382 nan 8.270 nan 0.000 0.433 84 L N 0.336 121.559 121.223 0.000 0.000 2.093 84 L HA -0.193 4.147 4.340 0.000 0.000 0.208 84 L C 2.238 179.108 176.870 0.000 0.000 1.085 84 L CA 0.879 55.719 54.840 0.000 0.000 0.755 84 L CB -0.313 41.746 42.059 0.000 0.000 0.904 84 L HN 0.237 nan 8.230 nan 0.000 0.435 85 L N -0.590 120.633 121.223 0.000 0.000 2.083 85 L HA -0.199 4.141 4.340 0.000 0.000 0.209 85 L C 2.822 179.692 176.870 0.000 0.000 1.083 85 L CA 1.154 55.994 54.840 0.000 0.000 0.752 85 L CB -0.729 41.330 42.059 0.000 0.000 0.899 85 L HN 0.252 nan 8.230 nan 0.000 0.433 86 A N -0.226 122.594 122.820 0.000 0.000 1.930 86 A HA -0.181 4.139 4.320 0.000 0.000 0.217 86 A C 2.184 179.768 177.584 0.000 0.000 1.175 86 A CA 1.240 53.277 52.037 0.000 0.000 0.627 86 A CB -0.531 18.470 19.000 0.000 0.000 0.815 86 A HN 0.303 nan 8.150 nan 0.000 0.443 87 L N -0.020 121.203 121.223 0.000 0.000 2.046 87 L HA -0.089 4.251 4.340 0.000 0.000 0.208 87 L C 2.411 179.281 176.870 0.000 0.000 1.077 87 L CA 2.316 57.157 54.840 0.000 0.000 0.747 87 L CB -0.614 41.445 42.059 0.000 0.000 0.896 87 L HN 0.476 nan 8.230 nan 0.000 0.432 88 R N -0.554 119.947 120.500 0.000 0.000 2.092 88 R HA -0.147 4.193 4.340 0.000 0.000 0.231 88 R C 2.063 178.363 176.300 0.000 0.000 1.119 88 R CA 1.589 57.689 56.100 0.000 0.000 0.970 88 R CB -0.118 30.182 30.300 0.000 0.000 0.864 88 R HN 0.536 nan 8.270 nan 0.000 0.440 89 E N 0.039 120.239 120.200 0.000 0.000 2.106 89 E HA -0.189 4.161 4.350 0.000 0.000 0.192 89 E C 1.849 178.450 176.600 0.000 0.000 0.984 89 E CA 1.193 57.593 56.400 0.000 0.000 0.806 89 E CB 0.024 29.724 29.700 0.000 0.000 0.750 89 E HN 0.467 nan 8.360 nan 0.000 0.458 90 E N 0.448 120.648 120.200 0.000 0.000 2.077 90 E HA -0.153 4.197 4.350 0.000 0.000 0.193 90 E C 2.159 178.759 176.600 0.000 0.000 0.989 90 E CA 0.919 57.319 56.400 0.000 0.000 0.800 90 E CB 0.138 29.838 29.700 0.000 0.000 0.746 90 E HN 0.029 nan 8.360 nan 0.000 0.452 91 V N 1.762 121.677 119.914 0.000 0.000 2.295 91 V HA -0.265 3.855 4.120 0.000 0.000 0.246 91 V C 1.574 177.669 176.094 0.000 0.000 1.049 91 V CA 2.014 64.314 62.300 0.000 0.000 1.024 91 V CB -0.437 31.386 31.823 0.000 0.000 0.648 91 V HN 0.234 nan 8.190 nan 0.000 0.447 92 D N 0.021 120.421 120.400 0.000 0.000 2.178 92 D HA -0.118 4.522 4.640 0.000 0.000 0.201 92 D C 2.178 178.478 176.300 0.000 0.000 0.980 92 D CA 0.756 54.756 54.000 0.000 0.000 0.842 92 D CB -0.316 40.484 40.800 0.000 0.000 0.948 92 D HN 0.308 nan 8.370 nan 0.000 0.472 93 R N -0.103 120.397 120.500 0.000 0.000 2.339 93 R HA 0.120 4.460 4.340 0.000 0.000 0.199 93 R C 0.610 176.910 176.300 0.000 0.000 1.018 93 R CA 0.062 56.162 56.100 0.000 0.000 1.036 93 R CB -0.571 29.730 30.300 0.000 0.000 0.899 93 R HN 0.231 nan 8.270 nan 0.000 0.473 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