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 1mof_1_A DATA FIRST_RESID 46 DATA SEQUENCE DLREVEKSIS NLEKSLTSLS EVVLQNRRGL DLLFLKEGGL cAALKEEcAF DATA SEQUENCE YAD 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 46 D HA 0.000 nan 4.640 nan 0.000 0.175 46 D C 0.000 176.302 176.300 0.003 0.000 2.045 46 D CA 0.000 54.001 54.000 0.002 0.000 0.868 46 D CB 0.000 40.801 40.800 0.002 0.000 0.688 47 L N 1.087 122.311 121.223 0.003 0.000 2.093 47 L HA 0.007 nan 4.340 nan 0.000 0.208 47 L C 0.880 177.752 176.870 0.003 0.000 1.085 47 L CA 2.475 57.317 54.840 0.003 0.000 0.755 47 L CB -0.123 41.938 42.059 0.003 0.000 0.904 47 L HN -0.314 7.917 8.230 0.002 0.000 0.435 48 R N -1.268 119.234 120.500 0.003 0.000 2.120 48 R HA -0.212 nan 4.340 nan 0.000 0.234 48 R C 2.296 178.598 176.300 0.003 0.000 1.123 48 R CA 2.746 58.848 56.100 0.003 0.000 0.975 48 R CB -1.567 28.735 30.300 0.003 0.000 0.866 48 R HN 0.419 8.691 8.270 0.003 0.000 0.446 49 E N -1.672 118.530 120.200 0.003 0.000 2.107 49 E HA -0.133 nan 4.350 nan 0.000 0.191 49 E C 2.515 179.117 176.600 0.004 0.000 0.982 49 E CA 2.936 59.338 56.400 0.003 0.000 0.809 49 E CB -0.514 29.187 29.700 0.003 0.000 0.756 49 E HN 0.197 8.436 8.360 0.003 0.123 0.459 50 V N 0.458 120.374 119.914 0.004 0.000 2.343 50 V HA -0.414 nan 4.120 nan 0.000 0.247 50 V C 2.024 178.121 176.094 0.005 0.000 1.051 50 V CA 4.568 66.871 62.300 0.005 0.000 1.036 50 V CB -0.629 31.197 31.823 0.004 0.000 0.654 50 V HN -0.357 7.835 8.190 0.004 0.000 0.451 51 E N -1.179 119.024 120.200 0.005 0.000 2.077 51 E HA -0.426 nan 4.350 nan 0.000 0.193 51 E C 2.391 178.995 176.600 0.006 0.000 0.989 51 E CA 3.473 59.876 56.400 0.006 0.000 0.800 51 E CB -0.392 29.311 29.700 0.005 0.000 0.746 51 E HN -0.066 8.296 8.360 0.005 0.000 0.452 52 K N -0.575 119.828 120.400 0.005 0.000 2.103 52 K HA -0.354 nan 4.320 nan 0.000 0.207 52 K C 2.614 179.218 176.600 0.006 0.000 1.048 52 K CA 3.204 59.494 56.287 0.006 0.000 0.930 52 K CB -0.214 32.289 32.500 0.005 0.000 0.716 52 K HN 0.106 8.359 8.250 0.005 0.000 0.444 53 S N 0.613 116.316 115.700 0.006 0.000 2.383 53 S HA -0.285 nan 4.470 nan 0.000 0.227 53 S C 2.151 176.756 174.600 0.008 0.000 1.026 53 S CA 3.344 61.548 58.200 0.006 0.000 0.981 53 S CB -0.167 63.037 63.200 0.006 0.000 0.818 53 S HN -0.434 7.796 8.310 0.006 0.083 0.472 54 I N 2.359 122.934 120.570 0.009 0.000 2.202 54 I HA -0.500 nan 4.170 nan 0.000 0.242 54 I C 1.457 177.581 176.117 0.012 0.000 1.091 54 I CA 4.145 65.451 61.300 0.011 0.000 1.368 54 I CB -0.089 37.917 38.000 0.011 0.000 1.058 54 I HN -0.354 7.861 8.210 0.008 0.000 0.410 55 S N 0.543 116.249 115.700 0.011 0.000 2.370 55 S HA -0.412 nan 4.470 nan 0.000 0.226 55 S C 2.139 176.746 174.600 0.012 0.000 1.033 55 S CA 4.292 62.499 58.200 0.012 0.000 1.011 55 S CB -0.547 62.658 63.200 0.010 0.000 0.852 55 S HN 0.208 8.524 8.310 0.009 0.000 0.457 56 N N 1.685 120.391 118.700 0.010 0.000 2.166 56 N HA -0.234 nan 4.740 nan 0.000 0.186 56 N C 2.063 177.579 175.510 0.010 0.000 1.019 56 N CA 2.773 55.829 53.050 0.009 0.000 0.856 56 N CB -0.288 38.203 38.487 0.007 0.000 0.993 56 N HN -0.157 8.228 8.380 0.009 0.000 0.426 57 L N 0.769 121.998 121.223 0.011 0.000 2.056 57 L HA -0.280 nan 4.340 nan 0.000 0.207 57 L C 1.504 178.384 176.870 0.018 0.000 1.078 57 L CA 3.208 58.056 54.840 0.012 0.000 0.749 57 L CB -0.302 41.764 42.059 0.012 0.000 0.901 57 L HN 0.023 8.244 8.230 0.011 0.015 0.433 58 E N -0.987 119.225 120.200 0.021 0.000 2.118 58 E HA -0.478 nan 4.350 nan 0.000 0.195 58 E C 2.619 179.236 176.600 0.029 0.000 0.992 58 E CA 3.674 60.092 56.400 0.029 0.000 0.804 58 E CB -0.377 29.340 29.700 0.028 0.000 0.741 58 E HN 0.179 8.550 8.360 0.019 0.000 0.458 59 K N -0.494 119.918 120.400 0.021 0.000 2.097 59 K HA -0.270 nan 4.320 nan 0.000 0.205 59 K C 2.688 179.297 176.600 0.015 0.000 1.050 59 K CA 3.035 59.333 56.287 0.019 0.000 0.938 59 K CB -0.119 32.389 32.500 0.014 0.000 0.718 59 K HN -0.320 7.861 8.250 0.018 0.080 0.442 60 S N 1.046 116.752 115.700 0.011 0.000 2.368 60 S HA -0.263 nan 4.470 nan 0.000 0.225 60 S C 1.762 176.362 174.600 0.000 0.000 1.030 60 S CA 3.971 62.174 58.200 0.005 0.000 0.999 60 S CB -0.208 62.993 63.200 0.002 0.000 0.844 60 S HN -0.003 8.241 8.310 0.012 0.073 0.459 61 L N 0.949 122.177 121.223 0.008 0.000 2.093 61 L HA -0.290 nan 4.340 nan 0.000 0.208 61 L C 1.314 178.186 176.870 0.002 0.000 1.085 61 L CA 3.235 58.075 54.840 0.001 0.000 0.755 61 L CB -0.245 41.831 42.059 0.029 0.000 0.904 61 L HN -0.097 8.143 8.230 0.015 0.000 0.435 62 T N 1.728 116.301 114.554 0.032 0.000 2.652 62 T HA -0.431 nan 4.350 nan 0.000 0.267 62 T C 2.186 176.896 174.700 0.016 0.000 1.039 62 T CA 5.246 67.372 62.100 0.045 0.000 1.153 62 T CB -0.764 68.133 68.868 0.049 0.000 0.863 62 T HN -0.207 8.055 8.240 0.036 0.000 0.428 63 S N 1.475 117.179 115.700 0.006 0.000 2.359 63 S HA -0.280 nan 4.470 nan 0.000 0.224 63 S C 1.658 176.247 174.600 -0.019 0.000 1.035 63 S CA 3.312 61.511 58.200 -0.002 0.000 1.018 63 S CB -0.092 63.107 63.200 -0.001 0.000 0.876 63 S HN -0.454 7.862 8.310 0.010 0.000 0.448 64 L N 0.220 121.424 121.223 -0.032 0.000 2.083 64 L HA -0.274 nan 4.340 nan 0.000 0.209 64 L C 1.061 177.879 176.870 -0.087 0.000 1.083 64 L CA 2.543 57.351 54.840 -0.053 0.000 0.752 64 L CB -0.185 41.838 42.059 -0.061 0.000 0.899 64 L HN -0.004 8.211 8.230 -0.025 0.000 0.433 65 S N -1.080 114.549 115.700 -0.119 0.000 2.423 65 S HA -0.404 nan 4.470 nan 0.000 0.231 65 S C 2.286 176.838 174.600 -0.080 0.000 1.014 65 S CA 3.374 61.457 58.200 -0.194 0.000 0.965 65 S CB -0.371 62.666 63.200 -0.272 0.000 0.785 65 S HN 0.300 8.476 8.310 -0.090 0.079 0.495 66 E N 2.256 122.439 120.200 -0.028 0.000 2.106 66 E HA -0.258 nan 4.350 nan 0.000 0.192 66 E C 2.465 179.059 176.600 -0.010 0.000 0.984 66 E CA 2.956 59.354 56.400 -0.002 0.000 0.806 66 E CB -0.144 29.561 29.700 0.008 0.000 0.750 66 E HN -0.544 7.687 8.360 -0.024 0.115 0.458 67 V N 0.664 120.565 119.914 -0.023 0.000 2.307 67 V HA -0.312 nan 4.120 nan 0.000 0.245 67 V C 1.903 177.982 176.094 -0.026 0.000 1.045 67 V CA 4.467 66.754 62.300 -0.020 0.000 1.024 67 V CB -0.853 30.956 31.823 -0.024 0.000 0.651 67 V HN -0.518 7.572 8.190 -0.029 0.082 0.449 68 V N -0.069 119.815 119.914 -0.049 0.000 2.295 68 V HA -0.470 nan 4.120 nan 0.000 0.246 68 V C 1.825 177.903 176.094 -0.026 0.000 1.049 68 V CA 4.534 66.801 62.300 -0.054 0.000 1.024 68 V CB -0.953 30.803 31.823 -0.111 0.000 0.648 68 V HN -0.266 7.883 8.190 -0.067 0.000 0.447 69 L N -2.542 118.673 121.223 -0.013 0.000 2.141 69 L HA -0.437 nan 4.340 nan 0.000 0.209 69 L C 2.087 178.975 176.870 0.030 0.000 1.094 69 L CA 3.084 57.941 54.840 0.028 0.000 0.763 69 L CB -0.734 41.360 42.059 0.058 0.000 0.908 69 L HN 0.007 8.220 8.230 -0.029 0.000 0.437 70 Q N 0.022 119.833 119.800 0.019 0.000 2.084 70 Q HA -0.418 nan 4.340 nan 0.000 0.202 70 Q C 2.415 178.426 176.000 0.018 0.000 0.978 70 Q CA 3.572 59.387 55.803 0.020 0.000 0.844 70 Q CB -0.236 28.510 28.738 0.012 0.000 0.898 70 Q HN -0.160 8.116 8.270 0.011 0.000 0.426 71 N N 0.118 118.824 118.700 0.011 0.000 2.104 71 N HA -0.347 nan 4.740 nan 0.000 0.190 71 N C 2.313 177.838 175.510 0.026 0.000 1.024 71 N CA 3.119 56.177 53.050 0.013 0.000 0.853 71 N CB -0.512 37.977 38.487 0.003 0.000 1.008 71 N HN -0.222 8.161 8.380 0.004 0.000 0.424 72 R N 0.575 121.091 120.500 0.026 0.000 2.081 72 R HA -0.286 nan 4.340 nan 0.000 0.235 72 R C 2.272 178.604 176.300 0.053 0.000 1.131 72 R CA 2.590 58.712 56.100 0.037 0.000 0.960 72 R CB -0.388 29.933 30.300 0.035 0.000 0.856 72 R HN 0.090 8.291 8.270 0.019 0.080 0.436 73 R N -1.524 119.006 120.500 0.050 0.000 2.096 73 R HA -0.293 nan 4.340 nan 0.000 0.235 73 R C 2.436 178.765 176.300 0.048 0.000 1.127 73 R CA 3.335 59.466 56.100 0.052 0.000 0.968 73 R CB -0.295 30.032 30.300 0.045 0.000 0.861 73 R HN -0.121 8.175 8.270 0.045 0.000 0.440 74 G N -0.458 108.365 108.800 0.038 0.000 2.421 74 G HA2 -0.267 nan 3.960 nan 0.000 0.216 74 G HA3 -0.267 nan 3.960 nan 0.000 0.216 74 G C 1.015 175.942 174.900 0.044 0.000 1.171 74 G CA 1.904 47.021 45.100 0.029 0.000 0.775 74 G HN -0.048 8.262 8.290 0.034 0.000 0.543 75 L N 1.069 122.337 121.223 0.076 0.000 2.093 75 L HA -0.448 nan 4.340 nan 0.000 0.208 75 L C 2.022 179.025 176.870 0.222 0.000 1.085 75 L CA 2.872 57.806 54.840 0.156 0.000 0.755 75 L CB -0.351 41.821 42.059 0.187 0.000 0.904 75 L HN -0.019 8.251 8.230 0.066 0.000 0.435 76 D N -1.180 119.308 120.400 0.145 0.000 2.123 76 D HA -0.352 nan 4.640 nan 0.000 0.196 76 D C 1.616 177.988 176.300 0.119 0.000 0.992 76 D CA 3.113 57.194 54.000 0.134 0.000 0.833 76 D CB -0.203 40.652 40.800 0.091 0.000 0.954 76 D HN 0.054 8.489 8.370 0.107 0.000 0.455 77 L N -1.783 119.485 121.223 0.074 0.000 2.056 77 L HA -0.174 nan 4.340 nan 0.000 0.207 77 L C 1.932 178.812 176.870 0.016 0.000 1.078 77 L CA 2.033 56.899 54.840 0.043 0.000 0.749 77 L CB 0.175 42.247 42.059 0.023 0.000 0.901 77 L HN -0.483 7.786 8.230 0.066 0.000 0.433 78 L N -1.823 119.387 121.223 -0.023 0.000 2.131 78 L HA -0.333 nan 4.340 nan 0.000 0.210 78 L C 1.775 178.508 176.870 -0.229 0.000 1.092 78 L CA 2.827 57.571 54.840 -0.160 0.000 0.759 78 L CB 0.050 41.949 42.059 -0.267 0.000 0.903 78 L HN -0.263 7.968 8.230 0.002 0.000 0.435 79 F N -4.164 115.786 119.950 0.001 0.000 2.645 79 F HA 0.143 nan 4.527 nan 0.000 0.300 79 F C 0.198 176.000 175.800 0.004 0.000 1.115 79 F CA -0.187 57.814 58.000 0.001 0.000 1.355 79 F CB -0.416 38.582 39.000 -0.002 0.000 1.026 79 F HN -0.402 7.982 8.300 0.179 0.023 0.536 80 L N 1.093 122.396 121.223 0.134 0.000 2.046 80 L HA -0.382 nan 4.340 nan 0.000 0.208 80 L C 1.509 178.426 176.870 0.080 0.000 1.077 80 L CA 4.342 59.237 54.840 0.093 0.000 0.747 80 L CB -0.101 41.990 42.059 0.054 0.000 0.896 80 L HN -0.590 7.620 8.230 0.082 0.069 0.432 81 K N -2.488 117.952 120.400 0.068 0.000 2.365 81 K HA -0.244 nan 4.320 nan 0.000 0.199 81 K C 0.800 177.444 176.600 0.074 0.000 1.045 81 K CA 2.241 58.562 56.287 0.055 0.000 0.962 81 K CB -0.360 32.162 32.500 0.036 0.000 0.759 81 K HN 0.124 8.408 8.250 0.057 0.000 0.469 82 E N -2.720 117.553 120.200 0.122 0.000 2.463 82 E HA 0.101 nan 4.350 nan 0.000 0.193 82 E C -0.328 176.320 176.600 0.081 0.000 1.041 82 E CA -1.401 55.073 56.400 0.125 0.000 0.879 82 E CB -0.166 29.672 29.700 0.231 0.000 0.997 82 E HN -0.601 7.699 8.360 0.162 0.156 0.478 83 G N -3.203 105.639 108.800 0.070 0.000 2.159 83 G HA2 -0.253 nan 3.960 nan 0.000 0.227 83 G HA3 -0.253 nan 3.960 nan 0.000 0.227 83 G C -0.460 174.458 174.900 0.029 0.000 0.986 83 G CA -0.106 45.017 45.100 0.039 0.000 0.651 83 G HN -0.646 7.624 8.290 0.083 0.070 0.523 84 G N -2.402 106.435 108.800 0.060 0.000 2.663 84 G HA2 -0.331 nan 3.960 nan 0.000 0.686 84 G HA3 -0.331 nan 3.960 nan 0.000 0.686 84 G C -0.182 174.647 174.900 -0.118 0.000 1.246 84 G CA -0.663 44.459 45.100 0.037 0.000 0.795 84 G HN -0.452 7.865 8.290 0.116 0.043 0.627 85 L N -0.170 120.958 121.223 -0.158 0.000 2.021 85 L HA -0.319 nan 4.340 nan 0.000 0.215 85 L C 1.339 177.964 176.870 -0.408 0.000 1.074 85 L CA 3.357 57.925 54.840 -0.454 0.000 0.760 85 L CB 0.096 42.044 42.059 -0.185 0.000 0.889 85 L HN 0.616 8.843 8.230 -0.005 0.000 0.433 86 c N -2.652 115.812 118.600 -0.227 0.000 2.446 86 c HA -0.326 nan 4.570 nan 0.000 0.277 86 c C 2.083 176.076 174.090 -0.163 0.000 1.275 86 c CA 3.170 59.387 56.329 -0.186 0.000 1.727 86 c CB -2.516 39.911 42.510 -0.138 0.000 2.010 86 c HN 0.422 8.554 8.230 -0.164 0.000 0.486 87 A N -0.280 122.459 122.820 -0.135 0.000 1.902 87 A HA -0.274 nan 4.320 nan 0.000 0.217 87 A C 1.682 179.189 177.584 -0.129 0.000 1.181 87 A CA 2.966 54.945 52.037 -0.096 0.000 0.623 87 A CB -0.871 18.097 19.000 -0.054 0.000 0.818 87 A HN 0.021 8.096 8.150 -0.125 0.000 0.443 88 A N -1.622 121.064 122.820 -0.223 0.000 1.969 88 A HA -0.200 nan 4.320 nan 0.000 0.218 88 A C 2.347 179.794 177.584 -0.228 0.000 1.169 88 A CA 2.669 54.558 52.037 -0.247 0.000 0.635 88 A CB -0.493 18.200 19.000 -0.513 0.000 0.810 88 A HN -0.132 7.850 8.150 -0.280 0.000 0.445 89 L N -4.079 116.985 121.223 -0.266 0.000 2.395 89 L HA -0.184 nan 4.340 nan 0.000 0.218 89 L C 0.308 177.114 176.870 -0.106 0.000 1.130 89 L CA 0.901 55.638 54.840 -0.172 0.000 0.826 89 L CB 0.208 42.158 42.059 -0.181 0.000 0.941 89 L HN -0.356 7.596 8.230 -0.329 0.081 0.451 90 K N -3.879 116.460 120.400 -0.101 0.000 3.162 90 K HA -0.350 nan 4.320 nan 0.000 0.268 90 K C -1.406 175.155 176.600 -0.064 0.000 1.062 90 K CA 1.032 57.278 56.287 -0.067 0.000 0.769 90 K CB -2.009 30.463 32.500 -0.046 0.000 1.274 90 K HN -0.442 7.558 8.250 -0.125 0.175 0.478 91 E N -1.193 118.959 120.200 -0.081 0.000 2.299 91 E HA 0.150 nan 4.350 nan 0.000 0.265 91 E C -1.236 175.321 176.600 -0.071 0.000 0.911 91 E CA -1.709 54.647 56.400 -0.074 0.000 0.789 91 E CB 2.769 32.414 29.700 -0.091 0.000 1.246 91 E HN -0.385 7.914 8.360 -0.102 0.000 0.427 92 E N 0.835 121.000 120.200 -0.057 0.000 2.360 92 E HA -0.035 nan 4.350 nan 0.000 0.269 92 E C -0.589 175.948 176.600 -0.105 0.000 1.022 92 E CA -0.115 56.257 56.400 -0.047 0.000 0.887 92 E CB 0.550 30.238 29.700 -0.020 0.000 0.990 92 E HN 0.181 8.512 8.360 -0.049 0.000 0.426 93 c N 2.276 120.784 118.600 -0.153 0.000 2.634 93 c HA -0.068 nan 4.570 nan 0.000 0.418 93 c C 0.479 174.254 174.090 -0.524 0.000 1.373 93 c CA 0.128 56.226 56.329 -0.385 0.000 1.756 93 c CB -0.250 41.866 42.510 -0.656 0.000 2.589 93 c HN 0.403 8.585 8.230 -0.080 0.000 0.602 94 A N 5.311 127.853 122.820 -0.464 0.000 2.320 94 A HA 0.219 nan 4.320 nan 0.000 0.287 94 A C -1.107 176.159 177.584 -0.530 0.000 1.181 94 A CA -0.105 51.727 52.037 -0.342 0.000 0.831 94 A CB 0.659 19.565 19.000 -0.157 0.000 1.102 94 A HN 0.201 8.128 8.150 -0.371 0.000 0.513 95 F N 1.440 121.419 119.950 0.049 0.000 2.538 95 F HA 0.207 nan 4.527 nan 0.000 0.325 95 F C -0.711 175.165 175.800 0.127 0.000 1.066 95 F CA -0.839 57.204 58.000 0.073 0.000 0.946 95 F CB 2.085 41.108 39.000 0.039 0.000 1.199 95 F HN 0.092 8.417 8.300 0.042 0.000 0.473 96 Y N 4.586 125.007 120.300 0.203 0.000 2.350 96 Y HA 0.055 nan 4.550 nan 0.000 0.340 96 Y C -0.798 175.158 175.900 0.093 0.000 1.006 96 Y CA -0.727 57.440 58.100 0.111 0.000 1.166 96 Y CB 0.517 39.022 38.460 0.075 0.000 1.168 96 Y HN 0.232 8.785 8.280 0.455 0.000 0.502 97 A N 9.119 131.652 122.820 -0.480 0.000 2.444 97 A HA 0.142 nan 4.320 nan 0.000 0.332 97 A C -0.405 176.708 177.584 -0.785 0.000 1.430 97 A CA -0.742 50.983 52.037 -0.521 0.000 0.975 97 A CB 0.211 19.093 19.000 -0.197 0.000 1.147 97 A HN 0.488 8.520 8.150 -0.197 0.000 0.524 98 D N 0.000 119.911 120.400 -0.815 0.000 0.000 98 D HA 0.000 nan 4.640 nan 0.000 0.000 98 D CA 0.000 53.749 54.000 -0.418 0.000 0.000 98 D CB 0.000 40.696 40.800 -0.173 0.000 0.000 98 D HN 0.000 7.938 8.370 -0.720 0.000 0.000