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 1fse_1_F DATA FIRST_RESID 10 DATA SEQUENCE PLLTKREREV FELLVQDKXX XXXXXXXXXX XXXVRNHISN AMQKLGVKGR DATA SEQUENCE SQAVVELLRM GELEL 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.282 177.300 -0.030 0.000 1.155 10 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 10 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 11 L N 0.389 121.588 121.223 -0.041 0.000 1.994 11 L HA 0.078 4.418 4.340 0.000 0.000 0.208 11 L C 0.361 177.202 176.870 -0.050 0.000 1.071 11 L CA 1.457 56.269 54.840 -0.047 0.000 0.745 11 L CB -0.121 41.899 42.059 -0.066 0.000 0.892 11 L HN 0.324 nan 8.230 nan 0.000 0.431 12 L N 0.218 121.401 121.223 -0.067 0.000 2.397 12 L HA 0.186 4.526 4.340 0.000 0.000 0.271 12 L C 0.613 177.462 176.870 -0.035 0.000 1.148 12 L CA -0.447 54.355 54.840 -0.064 0.000 0.825 12 L CB 0.888 42.890 42.059 -0.094 0.000 1.117 12 L HN 0.272 nan 8.230 nan 0.000 0.456 13 T N -1.371 113.170 114.554 -0.021 0.000 2.816 13 T HA 0.123 4.473 4.350 0.000 0.000 0.282 13 T C 0.960 175.640 174.700 -0.034 0.000 0.993 13 T CA -0.695 61.393 62.100 -0.019 0.000 0.994 13 T CB 1.357 70.219 68.868 -0.010 0.000 1.025 13 T HN 0.684 nan 8.240 nan 0.000 0.529 14 K N 0.252 120.632 120.400 -0.033 0.000 2.032 14 K HA -0.161 4.159 4.320 0.000 0.000 0.209 14 K C 2.425 178.987 176.600 -0.063 0.000 1.048 14 K CA 1.128 57.393 56.287 -0.035 0.000 0.927 14 K CB -0.078 32.406 32.500 -0.025 0.000 0.712 14 K HN 0.458 nan 8.250 nan 0.000 0.441 15 R N 0.647 121.078 120.500 -0.114 0.000 2.092 15 R HA -0.100 4.240 4.340 0.000 0.000 0.231 15 R C 2.131 178.249 176.300 -0.305 0.000 1.119 15 R CA 1.545 57.507 56.100 -0.230 0.000 0.970 15 R CB -0.200 29.908 30.300 -0.321 0.000 0.864 15 R HN 0.474 nan 8.270 nan 0.000 0.440 16 E N 0.051 120.119 120.200 -0.220 0.000 2.152 16 E HA -0.122 4.228 4.350 0.000 0.000 0.192 16 E C 2.079 178.766 176.600 0.146 0.000 0.983 16 E CA 0.473 56.863 56.400 -0.017 0.000 0.818 16 E CB -0.026 29.712 29.700 0.063 0.000 0.758 16 E HN 0.183 nan 8.360 nan 0.000 0.467 17 R N 1.152 121.679 120.500 0.045 0.000 2.092 17 R HA -0.163 4.177 4.340 0.000 0.000 0.231 17 R C 1.917 178.270 176.300 0.087 0.000 1.119 17 R CA 1.613 57.756 56.100 0.072 0.000 0.970 17 R CB 0.078 30.386 30.300 0.015 0.000 0.864 17 R HN 0.230 nan 8.270 nan 0.000 0.440 18 E N -0.163 120.053 120.200 0.027 0.000 2.106 18 E HA -0.149 4.201 4.350 0.000 0.000 0.192 18 E C 1.970 178.577 176.600 0.012 0.000 0.984 18 E CA 1.145 57.552 56.400 0.012 0.000 0.806 18 E CB -0.478 29.213 29.700 -0.015 0.000 0.750 18 E HN 0.166 nan 8.360 nan 0.000 0.458 19 V N 0.465 120.377 119.914 -0.003 0.000 2.295 19 V HA -0.247 3.873 4.120 0.000 0.000 0.246 19 V C 1.853 177.883 176.094 -0.107 0.000 1.049 19 V CA 1.666 63.924 62.300 -0.071 0.000 1.024 19 V CB -0.462 31.289 31.823 -0.121 0.000 0.648 19 V HN 0.233 nan 8.190 nan 0.000 0.447 20 F N 0.826 120.770 119.950 -0.011 0.000 2.134 20 F HA -0.085 4.442 4.527 0.000 0.000 0.299 20 F C 2.522 178.319 175.800 -0.006 0.000 1.097 20 F CA 2.194 60.191 58.000 -0.004 0.000 1.264 20 F CB -0.463 38.534 39.000 -0.006 0.000 1.001 20 F HN 0.223 nan 8.300 nan 0.000 0.479 21 E N -0.140 120.145 120.200 0.142 0.000 2.097 21 E HA -0.234 4.116 4.350 0.000 0.000 0.196 21 E C 2.089 178.711 176.600 0.036 0.000 1.000 21 E CA 1.029 57.473 56.400 0.073 0.000 0.804 21 E CB -0.206 29.523 29.700 0.048 0.000 0.740 21 E HN 0.186 nan 8.360 nan 0.000 0.454 22 L N 0.305 121.533 121.223 0.008 0.000 2.141 22 L HA -0.114 4.226 4.340 0.000 0.000 0.209 22 L C 2.112 178.967 176.870 -0.025 0.000 1.094 22 L CA 1.297 56.128 54.840 -0.014 0.000 0.763 22 L CB -0.655 41.387 42.059 -0.029 0.000 0.908 22 L HN 0.205 nan 8.230 nan 0.000 0.437 23 L N -0.899 120.296 121.223 -0.046 0.000 2.275 23 L HA -0.129 4.211 4.340 0.000 0.000 0.215 23 L C 2.390 179.263 176.870 0.005 0.000 1.119 23 L CA 0.671 55.480 54.840 -0.052 0.000 0.790 23 L CB -0.449 41.533 42.059 -0.129 0.000 0.919 23 L HN 0.254 nan 8.230 nan 0.000 0.443 24 V N -3.393 116.541 119.914 0.033 0.000 2.488 24 V HA -0.171 3.949 4.120 0.000 0.000 0.246 24 V C 1.740 177.845 176.094 0.018 0.000 1.046 24 V CA 0.854 63.176 62.300 0.036 0.000 1.053 24 V CB -0.713 31.138 31.823 0.046 0.000 0.679 24 V HN 0.408 nan 8.190 nan 0.000 0.458 25 Q N 0.299 120.106 119.800 0.012 0.000 2.541 25 Q HA -0.095 4.245 4.340 0.000 0.000 0.216 25 Q C 0.836 176.835 176.000 -0.000 0.000 0.968 25 Q CA 0.832 56.638 55.803 0.005 0.000 0.989 25 Q CB -0.484 28.255 28.738 0.002 0.000 0.991 25 Q HN 0.801 nan 8.270 nan 0.000 0.549 26 D N -0.851 119.548 120.400 -0.000 0.000 2.946 26 D HA -0.160 4.480 4.640 0.000 0.000 0.202 26 D C -0.619 175.674 176.300 -0.012 0.000 1.068 26 D CA 1.265 55.263 54.000 -0.004 0.000 1.011 26 D CB -0.388 40.411 40.800 -0.001 0.000 1.105 26 D HN 0.308 nan 8.370 nan 0.000 0.425 44 R N 0.170 120.640 120.500 -0.050 0.000 2.148 44 R HA 0.015 4.355 4.340 0.000 0.000 0.223 44 R C 1.676 177.956 176.300 -0.033 0.000 1.088 44 R CA 1.747 57.825 56.100 -0.037 0.000 0.985 44 R CB -0.313 29.967 30.300 -0.032 0.000 0.880 44 R HN 0.849 nan 8.270 nan 0.000 0.451 45 N N 0.338 118.986 118.700 -0.087 0.000 2.166 45 N HA -0.138 4.602 4.740 0.000 0.000 0.186 45 N C 1.447 176.918 175.510 -0.065 0.000 1.019 45 N CA 1.373 54.355 53.050 -0.113 0.000 0.856 45 N CB -0.326 38.040 38.487 -0.201 0.000 0.993 45 N HN 0.449 nan 8.380 nan 0.000 0.426 46 H N -0.038 119.052 119.070 0.033 0.000 2.326 46 H HA 0.119 4.675 4.556 0.000 0.000 0.301 46 H C 1.992 177.413 175.328 0.156 0.000 1.081 46 H CA 0.917 57.012 56.048 0.077 0.000 1.334 46 H CB 0.064 29.861 29.762 0.058 0.000 1.385 46 H HN 0.093 nan 8.280 nan 0.000 0.504 47 I N -0.162 120.528 120.570 0.200 0.000 2.179 47 I HA -0.305 3.865 4.170 0.000 0.000 0.242 47 I C 2.516 178.786 176.117 0.256 0.000 1.088 47 I CA 0.956 62.382 61.300 0.210 0.000 1.357 47 I CB -0.238 37.741 38.000 -0.035 0.000 1.051 47 I HN 0.173 nan 8.210 nan 0.000 0.409 48 S N 0.956 116.737 115.700 0.135 0.000 2.359 48 S HA -0.204 4.266 4.470 0.000 0.000 0.223 48 S C 1.687 176.348 174.600 0.101 0.000 1.039 48 S CA 1.822 60.080 58.200 0.097 0.000 1.042 48 S CB -0.502 62.727 63.200 0.048 0.000 0.915 48 S HN 0.497 nan 8.310 nan 0.000 0.439 49 N N 1.488 120.256 118.700 0.114 0.000 2.381 49 N HA -0.017 4.723 4.740 0.000 0.000 0.182 49 N C 1.708 177.267 175.510 0.082 0.000 1.025 49 N CA 1.031 54.136 53.050 0.091 0.000 0.888 49 N CB -0.238 38.310 38.487 0.101 0.000 0.965 49 N HN 0.425 nan 8.380 nan 0.000 0.438 50 A N 1.672 124.567 122.820 0.124 0.000 1.903 50 A HA 0.080 4.400 4.320 0.000 0.000 0.213 50 A C 2.324 179.906 177.584 -0.003 0.000 1.185 50 A CA 0.535 52.588 52.037 0.027 0.000 0.628 50 A CB -0.353 18.640 19.000 -0.011 0.000 0.830 50 A HN 0.065 nan 8.150 nan 0.000 0.446 51 M N -0.431 119.216 119.600 0.079 0.000 2.213 51 M HA -0.209 4.271 4.480 0.000 0.000 0.263 51 M C 2.456 178.775 176.300 0.031 0.000 1.062 51 M CA 1.889 57.225 55.300 0.062 0.000 1.105 51 M CB -0.255 32.407 32.600 0.104 0.000 1.385 51 M HN 0.704 nan 8.290 nan 0.000 0.417 52 Q N 0.873 120.694 119.800 0.035 0.000 2.096 52 Q HA -0.146 4.194 4.340 0.000 0.000 0.197 52 Q C 1.655 177.660 176.000 0.008 0.000 0.964 52 Q CA 1.222 57.038 55.803 0.022 0.000 0.838 52 Q CB 0.064 28.818 28.738 0.026 0.000 0.906 52 Q HN 0.434 nan 8.270 nan 0.000 0.444 53 K N 0.201 120.602 120.400 0.002 0.000 2.211 53 K HA -0.029 4.291 4.320 0.000 0.000 0.203 53 K C 1.993 178.578 176.600 -0.024 0.000 1.050 53 K CA 0.821 57.101 56.287 -0.012 0.000 0.945 53 K CB 0.105 32.593 32.500 -0.019 0.000 0.732 53 K HN 0.261 nan 8.250 nan 0.000 0.451 54 L N -0.492 120.713 121.223 -0.031 0.000 2.446 54 L HA 0.075 4.415 4.340 0.000 0.000 0.219 54 L C 1.032 177.891 176.870 -0.018 0.000 1.116 54 L CA 0.343 55.160 54.840 -0.038 0.000 0.844 54 L CB -0.013 42.010 42.059 -0.060 0.000 0.970 54 L HN 0.386 nan 8.230 nan 0.000 0.457 55 G N 1.135 109.932 108.800 -0.006 0.000 2.198 55 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 55 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 55 G C 0.194 175.096 174.900 0.004 0.000 1.025 55 G CA 0.423 45.523 45.100 0.000 0.000 0.769 55 G HN 0.298 nan 8.290 nan 0.000 0.507 56 V N -5.247 114.672 119.914 0.009 0.000 2.975 56 V HA 1.017 5.137 4.120 0.000 0.000 0.318 56 V C 0.925 177.035 176.094 0.027 0.000 1.077 56 V CA 0.471 62.781 62.300 0.017 0.000 1.000 56 V CB 1.412 33.245 31.823 0.017 0.000 1.066 56 V HN 0.860 nan 8.190 nan 0.000 0.452 57 K N 1.007 121.423 120.400 0.026 0.000 2.352 57 K HA 0.629 4.949 4.320 0.000 0.000 0.194 57 K C 0.733 177.354 176.600 0.035 0.000 1.038 57 K CA 0.671 56.974 56.287 0.027 0.000 1.023 57 K CB -0.067 32.445 32.500 0.020 0.000 0.840 57 K HN 1.659 nan 8.250 nan 0.000 0.519 58 G N -0.197 108.630 108.800 0.044 0.000 2.612 58 G HA2 0.427 4.387 3.960 0.000 0.000 0.298 58 G HA3 0.427 4.387 3.960 0.000 0.000 0.298 58 G C 0.450 175.399 174.900 0.080 0.000 1.336 58 G CA -0.090 45.041 45.100 0.050 0.000 0.953 58 G HN 0.267 nan 8.290 nan 0.000 0.482 59 R N -0.204 120.347 120.500 0.086 0.000 2.115 59 R HA 0.004 4.344 4.340 0.000 0.000 0.226 59 R C 1.733 178.125 176.300 0.153 0.000 1.100 59 R CA 1.728 57.916 56.100 0.147 0.000 0.980 59 R CB -0.385 29.964 30.300 0.081 0.000 0.875 59 R HN 0.296 nan 8.270 nan 0.000 0.445 60 S N 0.998 116.750 115.700 0.087 0.000 2.423 60 S HA -0.145 4.325 4.470 0.000 0.000 0.231 60 S C 1.805 176.450 174.600 0.076 0.000 1.014 60 S CA 1.118 59.364 58.200 0.078 0.000 0.965 60 S CB -0.119 63.109 63.200 0.046 0.000 0.785 60 S HN 0.436 nan 8.310 nan 0.000 0.495 61 Q N 0.687 120.526 119.800 0.066 0.000 2.079 61 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 61 Q C 2.348 178.375 176.000 0.046 0.000 0.974 61 Q CA 1.289 57.120 55.803 0.046 0.000 0.840 61 Q CB -0.276 28.484 28.738 0.037 0.000 0.898 61 Q HN 0.577 nan 8.270 nan 0.000 0.430 62 A N -0.077 122.788 122.820 0.075 0.000 1.902 62 A HA -0.146 4.174 4.320 0.000 0.000 0.217 62 A C 2.208 179.806 177.584 0.023 0.000 1.181 62 A CA 1.524 53.586 52.037 0.041 0.000 0.623 62 A CB -0.772 18.299 19.000 0.119 0.000 0.818 62 A HN 0.290 nan 8.150 nan 0.000 0.443 63 V N -0.412 119.582 119.914 0.134 0.000 2.295 63 V HA -0.239 3.881 4.120 0.000 0.000 0.246 63 V C 2.598 178.722 176.094 0.050 0.000 1.049 63 V CA 2.019 64.398 62.300 0.131 0.000 1.024 63 V CB -0.776 31.151 31.823 0.174 0.000 0.648 63 V HN 0.375 nan 8.190 nan 0.000 0.447 64 V N -0.202 119.737 119.914 0.042 0.000 2.287 64 V HA -0.294 3.827 4.120 0.000 0.000 0.248 64 V C 2.559 178.654 176.094 0.001 0.000 1.053 64 V CA 2.352 64.664 62.300 0.020 0.000 1.027 64 V CB -0.647 31.188 31.823 0.019 0.000 0.646 64 V HN 0.569 nan 8.190 nan 0.000 0.447 65 E N 0.222 120.417 120.200 -0.009 0.000 2.085 65 E HA -0.202 4.148 4.350 0.000 0.000 0.194 65 E C 2.026 178.599 176.600 -0.046 0.000 0.994 65 E CA 1.471 57.855 56.400 -0.027 0.000 0.801 65 E CB -0.404 29.277 29.700 -0.032 0.000 0.743 65 E HN 0.573 nan 8.360 nan 0.000 0.453 66 L N -0.248 120.933 121.223 -0.071 0.000 2.083 66 L HA -0.172 4.168 4.340 0.000 0.000 0.209 66 L C 2.458 179.300 176.870 -0.048 0.000 1.083 66 L CA 0.804 55.589 54.840 -0.092 0.000 0.752 66 L CB -0.423 41.540 42.059 -0.160 0.000 0.899 66 L HN 0.208 nan 8.230 nan 0.000 0.433 67 L N -0.642 120.568 121.223 -0.023 0.000 2.017 67 L HA -0.227 4.113 4.340 0.000 0.000 0.208 67 L C 2.844 179.707 176.870 -0.012 0.000 1.073 67 L CA 1.363 56.198 54.840 -0.009 0.000 0.745 67 L CB -0.495 41.567 42.059 0.005 0.000 0.894 67 L HN 0.203 nan 8.230 nan 0.000 0.432 68 R N -0.481 120.011 120.500 -0.013 0.000 2.120 68 R HA -0.128 4.212 4.340 0.000 0.000 0.234 68 R C 2.197 178.487 176.300 -0.017 0.000 1.123 68 R CA 1.294 57.386 56.100 -0.013 0.000 0.975 68 R CB -0.180 30.113 30.300 -0.012 0.000 0.866 68 R HN 0.382 nan 8.270 nan 0.000 0.446 69 M N -0.917 118.668 119.600 -0.026 0.000 2.562 69 M HA 0.056 4.536 4.480 0.000 0.000 0.257 69 M C 1.086 177.371 176.300 -0.026 0.000 1.099 69 M CA 0.957 56.240 55.300 -0.029 0.000 1.099 69 M CB 0.473 33.048 32.600 -0.042 0.000 1.427 69 M HN 0.472 nan 8.290 nan 0.000 0.489 70 G N 0.500 109.287 108.800 -0.022 0.000 2.168 70 G HA2 -0.247 3.713 3.960 0.000 0.000 0.263 70 G HA3 -0.247 3.713 3.960 0.000 0.000 0.263 70 G C 0.689 175.574 174.900 -0.024 0.000 0.977 70 G CA 0.484 45.573 45.100 -0.018 0.000 0.659 70 G HN 0.466 nan 8.290 nan 0.000 0.533 71 E N -1.323 118.856 120.200 -0.036 0.000 2.274 71 E HA 0.127 4.477 4.350 0.000 0.000 0.194 71 E C 0.892 177.470 176.600 -0.036 0.000 0.996 71 E CA 0.772 57.144 56.400 -0.046 0.000 0.840 71 E CB 0.192 29.844 29.700 -0.079 0.000 0.772 71 E HN 0.524 nan 8.360 nan 0.000 0.491 72 L N 0.235 121.444 121.223 -0.024 0.000 2.376 72 L HA 0.319 4.659 4.340 0.000 0.000 0.258 72 L C -1.020 175.853 176.870 0.005 0.000 1.013 72 L CA -0.549 54.291 54.840 -0.002 0.000 0.822 72 L CB 2.166 44.230 42.059 0.009 0.000 1.388 72 L HN -0.226 nan 8.230 nan 0.000 0.413 73 E N 2.138 122.346 120.200 0.013 0.000 2.392 73 E HA 0.552 4.902 4.350 0.000 0.000 0.269 73 E C -1.226 175.385 176.600 0.018 0.000 0.924 73 E CA -0.911 55.495 56.400 0.011 0.000 0.784 73 E CB 2.307 32.011 29.700 0.007 0.000 1.292 73 E HN 0.417 nan 8.360 nan 0.000 0.447 74 L N 0.000 121.232 121.223 0.015 0.000 0.000 74 L HA 0.000 4.340 4.340 0.000 0.000 0.000 74 L CA 0.000 54.849 54.840 0.016 0.000 0.000 74 L CB 0.000 42.067 42.059 0.013 0.000 0.000 74 L HN 0.000 nan 8.230 nan 0.000 0.000