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 3gtm_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEc SSKLSLSRTD AVRCKDcGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.582 177.584 -0.004 0.000 1.274 25 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 25 A CB 0.000 19.000 19.000 0.000 0.000 0.831 26 T N 0.015 114.564 114.554 -0.008 0.000 0.709 26 T HA -0.065 4.280 4.350 -0.008 0.000 0.756 26 T C -0.253 174.439 174.700 -0.014 0.000 0.989 26 T CA 1.417 63.509 62.100 -0.013 0.000 3.990 26 T CB -1.416 67.445 68.868 -0.011 0.000 2.255 26 T HN 2.002 nan 8.240 nan 0.000 0.391 27 L N 0.371 121.579 121.223 -0.026 0.000 2.322 27 L HA 0.874 5.209 4.340 -0.008 0.000 0.252 27 L C 0.502 177.331 176.870 -0.067 0.000 1.055 27 L CA -1.169 53.656 54.840 -0.027 0.000 0.849 27 L CB 1.572 43.621 42.059 -0.016 0.000 1.446 27 L HN 0.231 nan 8.230 nan 0.000 0.416 28 K N -0.817 119.539 120.400 -0.074 0.000 2.354 28 K HA 0.350 4.666 4.320 -0.008 0.000 0.210 28 K C -0.552 175.777 176.600 -0.452 0.000 1.184 28 K CA 0.675 56.825 56.287 -0.228 0.000 0.880 28 K CB 0.533 32.990 32.500 -0.071 0.000 1.328 28 K HN 0.592 nan 8.250 nan 0.000 0.466 29 Y N -0.318 119.985 120.300 0.006 0.000 2.665 29 Y HA 0.524 5.070 4.550 -0.007 0.000 0.336 29 Y C 0.006 175.910 175.900 0.006 0.000 1.085 29 Y CA -1.106 56.998 58.100 0.006 0.000 1.096 29 Y CB 1.695 40.159 38.460 0.007 0.000 1.301 29 Y HN -0.175 nan 8.280 nan 0.000 0.493 30 I N 0.256 120.944 120.570 0.197 0.000 2.994 30 I HA 0.403 4.568 4.170 -0.008 0.000 0.306 30 I C -1.107 175.060 176.117 0.083 0.000 1.195 30 I CA -1.034 60.328 61.300 0.104 0.000 1.001 30 I CB 2.049 40.085 38.000 0.060 0.000 1.244 30 I HN 0.605 nan 8.210 nan 0.000 0.437 31 C N 2.172 121.502 119.300 0.049 0.000 2.463 31 C HA 0.684 5.139 4.460 -0.008 0.000 0.380 31 C C 1.597 176.592 174.990 0.009 0.000 1.264 31 C CA 0.134 59.170 59.018 0.029 0.000 2.161 31 C CB 0.742 28.494 27.740 0.021 0.000 2.515 31 C HN 0.961 nan 8.230 nan 0.000 0.565 32 A N 2.580 125.398 122.820 -0.003 0.000 2.021 32 A HA 0.080 4.396 4.320 -0.008 0.000 0.216 32 A C 2.130 179.673 177.584 -0.069 0.000 1.163 32 A CA 0.991 53.015 52.037 -0.021 0.000 0.676 32 A CB -0.319 18.677 19.000 -0.006 0.000 0.818 32 A HN 0.964 nan 8.150 nan 0.000 0.453 33 E N -0.914 119.205 120.200 -0.135 0.000 2.251 33 E HA -0.052 4.293 4.350 -0.008 0.000 0.194 33 E C 1.766 178.291 176.600 -0.126 0.000 0.964 33 E CA 0.999 57.277 56.400 -0.203 0.000 0.868 33 E CB 0.194 29.596 29.700 -0.495 0.000 0.828 33 E HN 0.822 nan 8.360 nan 0.000 0.481 34 c N 0.100 118.649 118.600 -0.085 0.000 2.735 34 c HA 0.222 4.787 4.570 -0.008 0.000 0.271 34 c C 1.251 175.330 174.090 -0.020 0.000 1.281 34 c CA -0.002 56.302 56.329 -0.041 0.000 1.719 34 c CB -0.714 41.783 42.510 -0.022 0.000 2.024 34 c HN 0.254 nan 8.230 nan 0.000 0.566 35 S N 1.614 117.305 115.700 -0.016 0.000 3.336 35 S HA -0.150 4.315 4.470 -0.008 0.000 0.362 35 S C -0.068 174.536 174.600 0.007 0.000 0.941 35 S CA 0.731 58.931 58.200 -0.001 0.000 1.297 35 S CB -2.551 60.648 63.200 -0.003 0.000 0.915 35 S HN 1.976 nan 8.310 nan 0.000 0.527 36 S N 0.026 115.734 115.700 0.014 0.000 2.707 36 S HA 0.599 5.065 4.470 -0.008 0.000 0.303 36 S C -0.293 174.326 174.600 0.031 0.000 1.132 36 S CA -1.245 56.967 58.200 0.019 0.000 1.046 36 S CB 1.282 64.492 63.200 0.016 0.000 1.004 36 S HN 0.644 nan 8.310 nan 0.000 0.483 37 K N 1.669 122.088 120.400 0.032 0.000 2.600 37 K HA -0.025 4.290 4.320 -0.008 0.000 0.280 37 K C 0.270 176.904 176.600 0.056 0.000 0.971 37 K CA 0.012 56.325 56.287 0.044 0.000 1.053 37 K CB 0.199 32.717 32.500 0.031 0.000 0.856 37 K HN 0.598 nan 8.250 nan 0.000 0.495 38 L N 1.622 122.899 121.223 0.089 0.000 2.614 38 L HA 0.083 4.418 4.340 -0.008 0.000 0.185 38 L C -0.006 176.928 176.870 0.107 0.000 1.098 38 L CA 0.799 55.694 54.840 0.091 0.000 0.852 38 L CB 0.231 42.349 42.059 0.098 0.000 1.213 38 L HN 0.826 nan 8.230 nan 0.000 0.491 39 S N 0.074 115.882 115.700 0.180 0.000 3.530 39 S HA -0.160 4.305 4.470 -0.008 0.000 0.472 39 S C -0.434 174.254 174.600 0.148 0.000 0.818 39 S CA 0.806 59.107 58.200 0.168 0.000 1.367 39 S CB -1.367 61.879 63.200 0.076 0.000 0.912 39 S HN 0.338 nan 8.310 nan 0.000 0.672 40 L N 2.053 123.394 121.223 0.198 0.000 2.357 40 L HA 0.855 5.190 4.340 -0.008 0.000 0.244 40 L C 0.379 177.309 176.870 0.099 0.000 1.115 40 L CA -0.159 54.740 54.840 0.099 0.000 0.919 40 L CB 2.245 44.325 42.059 0.034 0.000 1.532 40 L HN 0.646 nan 8.230 nan 0.000 0.416 41 S N -1.276 114.450 115.700 0.043 0.000 3.132 41 S HA 0.630 5.096 4.470 -0.008 0.000 0.322 41 S C -0.758 173.843 174.600 0.002 0.000 1.124 41 S CA -1.059 57.163 58.200 0.037 0.000 0.906 41 S CB 1.098 64.325 63.200 0.046 0.000 1.349 41 S HN 0.483 nan 8.310 nan 0.000 0.686 42 R N 0.802 121.306 120.500 0.007 0.000 2.738 42 R HA 0.550 4.885 4.340 -0.008 0.000 0.268 42 R C 0.224 176.520 176.300 -0.007 0.000 1.062 42 R CA 0.617 56.714 56.100 -0.004 0.000 1.158 42 R CB -0.424 29.878 30.300 0.003 0.000 1.046 42 R HN 0.845 nan 8.270 nan 0.000 0.493 43 T N -1.155 113.392 114.554 -0.011 0.000 6.885 43 T HA -0.126 4.219 4.350 -0.008 0.000 0.286 43 T C -0.352 174.340 174.700 -0.013 0.000 2.119 43 T CA 1.506 63.600 62.100 -0.010 0.000 3.358 43 T CB -1.140 67.725 68.868 -0.005 0.000 1.764 43 T HN 0.761 nan 8.240 nan 0.000 1.202 44 D N 0.895 121.283 120.400 -0.019 0.000 2.894 44 D HA 0.596 5.231 4.640 -0.008 0.000 0.273 44 D C 1.292 177.573 176.300 -0.032 0.000 1.328 44 D CA 0.596 54.584 54.000 -0.021 0.000 0.845 44 D CB 0.150 40.938 40.800 -0.018 0.000 1.072 44 D HN 0.798 nan 8.370 nan 0.000 0.484 45 A N 0.167 122.969 122.820 -0.031 0.000 5.684 45 A HA -0.281 4.034 4.320 -0.008 0.000 0.306 45 A C 0.536 178.088 177.584 -0.054 0.000 1.885 45 A CA 1.431 53.447 52.037 -0.036 0.000 0.721 45 A CB -0.826 18.157 19.000 -0.029 0.000 1.295 45 A HN 0.554 nan 8.150 nan 0.000 0.386 46 V N -1.452 118.430 119.914 -0.055 0.000 3.028 46 V HA 0.394 4.509 4.120 -0.008 0.000 0.418 46 V C 0.449 176.509 176.094 -0.056 0.000 1.433 46 V CA 0.291 62.545 62.300 -0.077 0.000 1.543 46 V CB -0.199 31.579 31.823 -0.075 0.000 1.329 46 V HN 0.798 nan 8.190 nan 0.000 0.646 47 R N -0.474 120.002 120.500 -0.041 0.000 2.948 47 R HA 0.848 5.183 4.340 -0.008 0.000 0.216 47 R C -0.696 175.598 176.300 -0.009 0.000 1.557 47 R CA -0.115 55.974 56.100 -0.018 0.000 0.970 47 R CB 1.544 31.836 30.300 -0.013 0.000 2.255 47 R HN 0.449 nan 8.270 nan 0.000 0.527 48 C N -0.498 118.806 119.300 0.007 0.000 3.316 48 C HA 0.383 4.838 4.460 -0.008 0.000 0.360 48 C C -1.554 173.447 174.990 0.018 0.000 1.560 48 C CA -0.797 58.231 59.018 0.017 0.000 1.229 48 C CB 1.943 29.702 27.740 0.032 0.000 1.823 48 C HN 0.538 nan 8.230 nan 0.000 0.440 49 K N 2.014 122.427 120.400 0.021 0.000 2.244 49 K HA 0.375 4.690 4.320 -0.008 0.000 0.263 49 K C -0.189 176.425 176.600 0.022 0.000 1.103 49 K CA 0.517 56.815 56.287 0.019 0.000 0.966 49 K CB 0.665 33.176 32.500 0.018 0.000 1.429 49 K HN 0.860 nan 8.250 nan 0.000 0.434 50 D N -0.292 120.121 120.400 0.023 0.000 2.125 50 D HA -0.187 4.448 4.640 -0.008 0.000 0.242 50 D C -0.672 175.652 176.300 0.040 0.000 0.985 50 D CA 0.958 54.974 54.000 0.026 0.000 1.543 50 D CB -1.056 39.758 40.800 0.024 0.000 1.404 50 D HN 0.624 nan 8.370 nan 0.000 0.697 51 c N 1.636 120.271 118.600 0.057 0.000 2.325 51 c HA 0.835 5.400 4.570 -0.008 0.000 0.347 51 c C 2.146 176.294 174.090 0.097 0.000 1.263 51 c CA -0.145 56.249 56.329 0.109 0.000 1.806 51 c CB 0.156 42.744 42.510 0.130 0.000 2.405 51 c HN 0.508 nan 8.230 nan 0.000 0.537 52 G N 1.093 109.931 108.800 0.063 0.000 2.421 52 G HA2 -0.075 3.880 3.960 -0.008 0.000 0.217 52 G HA3 -0.075 3.880 3.960 -0.008 0.000 0.217 52 G C 0.681 175.576 174.900 -0.008 0.000 1.143 52 G CA 0.038 45.132 45.100 -0.010 0.000 0.784 52 G HN 0.923 nan 8.290 nan 0.000 0.541 53 H N 0.792 119.859 119.070 -0.006 0.000 3.219 53 H HA -0.034 4.517 4.556 -0.008 0.000 0.283 53 H C 0.317 175.638 175.328 -0.011 0.000 0.894 53 H CA 0.672 56.717 56.048 -0.006 0.000 1.406 53 H CB 0.397 30.157 29.762 -0.002 0.000 1.349 53 H HN 0.271 nan 8.280 nan 0.000 0.550 54 R N 4.803 125.341 120.500 0.064 0.000 4.141 54 R HA 0.159 4.494 4.340 -0.008 0.000 0.281 54 R C 1.339 177.655 176.300 0.026 0.000 1.608 54 R CA -0.119 55.995 56.100 0.024 0.000 1.426 54 R CB 0.080 30.376 30.300 -0.007 0.000 1.432 54 R HN 0.569 nan 8.270 nan 0.000 0.708 55 I N -1.978 118.621 120.570 0.047 0.000 2.834 55 I HA 0.167 4.332 4.170 -0.008 0.000 0.239 55 I C 0.371 176.499 176.117 0.019 0.000 1.073 55 I CA -0.244 61.078 61.300 0.037 0.000 1.459 55 I CB -0.172 37.859 38.000 0.051 0.000 1.288 55 I HN 0.101 nan 8.210 nan 0.000 0.455 56 L N 2.602 123.841 121.223 0.026 0.000 2.794 56 L HA -0.133 4.202 4.340 -0.008 0.000 0.613 56 L C -0.936 175.987 176.870 0.088 0.000 1.002 56 L CA -0.003 54.859 54.840 0.036 0.000 1.323 56 L CB -0.964 41.062 42.059 -0.054 0.000 1.787 56 L HN 0.328 nan 8.230 nan 0.000 0.859 57 L N 3.988 125.279 121.223 0.113 0.000 2.344 57 L HA 0.404 4.739 4.340 -0.008 0.000 0.272 57 L C 1.263 178.233 176.870 0.166 0.000 1.035 57 L CA -0.460 54.450 54.840 0.116 0.000 0.807 57 L CB 1.663 43.761 42.059 0.064 0.000 1.237 57 L HN 0.499 nan 8.230 nan 0.000 0.442 58 K N 1.814 122.287 120.400 0.121 0.000 2.379 58 K HA 0.229 4.544 4.320 -0.008 0.000 0.194 58 K C 0.227 176.779 176.600 -0.079 0.000 1.031 58 K CA 0.569 56.878 56.287 0.037 0.000 1.037 58 K CB 0.346 32.861 32.500 0.026 0.000 0.824 58 K HN 0.779 nan 8.250 nan 0.000 0.516 59 A N 1.379 124.185 122.820 -0.023 0.000 2.439 59 A HA -0.223 4.092 4.320 -0.008 0.000 0.686 59 A C -0.093 177.464 177.584 -0.046 0.000 0.142 59 A CA 0.409 52.426 52.037 -0.033 0.000 0.040 59 A CB -0.663 18.311 19.000 -0.043 0.000 3.973 59 A HN 0.563 nan 8.150 nan 0.000 0.548 60 R N 0.145 120.630 120.500 -0.025 0.000 2.980 60 R HA 0.355 4.690 4.340 -0.008 0.000 0.285 60 R C 0.543 176.824 176.300 -0.033 0.000 1.072 60 R CA 0.978 57.067 56.100 -0.018 0.000 1.203 60 R CB 0.127 30.425 30.300 -0.003 0.000 1.163 60 R HN 0.898 nan 8.270 nan 0.000 0.545 61 T N 1.554 116.094 114.554 -0.024 0.000 2.928 61 T HA 0.155 4.500 4.350 -0.008 0.000 0.284 61 T C 0.784 175.470 174.700 -0.023 0.000 1.008 61 T CA -0.842 61.240 62.100 -0.030 0.000 1.057 61 T CB 1.577 70.428 68.868 -0.028 0.000 1.018 61 T HN 0.406 nan 8.240 nan 0.000 0.493 62 K N 1.240 121.624 120.400 -0.026 0.000 2.002 62 K HA -0.059 4.256 4.320 -0.008 0.000 0.209 62 K C 1.143 177.733 176.600 -0.017 0.000 1.048 62 K CA 0.937 57.212 56.287 -0.020 0.000 0.930 62 K CB -0.168 32.319 32.500 -0.021 0.000 0.714 62 K HN 0.608 nan 8.250 nan 0.000 0.438 63 R N 2.489 122.977 120.500 -0.021 0.000 2.488 63 R HA -0.029 4.306 4.340 -0.008 0.000 0.317 63 R C -0.562 175.724 176.300 -0.023 0.000 0.941 63 R CA 0.023 56.110 56.100 -0.022 0.000 1.076 63 R CB -0.416 29.867 30.300 -0.027 0.000 0.917 63 R HN 0.029 nan 8.270 nan 0.000 0.407 64 L N 3.566 124.777 121.223 -0.020 0.000 2.473 64 L HA 0.172 4.507 4.340 -0.008 0.000 0.268 64 L C 0.476 177.323 176.870 -0.039 0.000 1.215 64 L CA -0.612 54.218 54.840 -0.016 0.000 0.823 64 L CB 0.838 42.893 42.059 -0.007 0.000 1.099 64 L HN 0.590 nan 8.230 nan 0.000 0.483 65 V N -0.215 119.673 119.914 -0.042 0.000 2.628 65 V HA 0.520 4.636 4.120 -0.008 0.000 0.306 65 V C -0.525 175.469 176.094 -0.166 0.000 1.045 65 V CA -0.841 61.382 62.300 -0.129 0.000 0.905 65 V CB 1.567 33.297 31.823 -0.155 0.000 0.997 65 V HN 0.869 nan 8.190 nan 0.000 0.436 66 Q N 2.293 121.925 119.800 -0.279 0.000 2.257 66 Q HA 0.688 5.024 4.340 -0.008 0.000 0.262 66 Q C -2.097 173.650 176.000 -0.423 0.000 0.997 66 Q CA -0.722 54.958 55.803 -0.205 0.000 0.873 66 Q CB 2.223 30.894 28.738 -0.113 0.000 1.312 66 Q HN 0.798 nan 8.270 nan 0.000 0.450 67 F N 1.400 121.348 119.950 -0.003 0.000 2.561 67 F HA 0.238 4.765 4.527 -0.001 0.000 0.313 67 F C -0.641 175.158 175.800 -0.002 0.000 1.126 67 F CA -1.005 56.994 58.000 -0.003 0.000 0.918 67 F CB 1.953 40.951 39.000 -0.003 0.000 1.199 67 F HN 0.535 nan 8.300 nan 0.000 0.444 68 E N 1.529 121.854 120.200 0.208 0.000 2.392 68 E HA 0.370 4.715 4.350 -0.008 0.000 0.264 68 E C -0.067 176.612 176.600 0.132 0.000 1.024 68 E CA -0.103 56.374 56.400 0.129 0.000 0.903 68 E CB 0.748 30.504 29.700 0.094 0.000 0.963 68 E HN 0.575 nan 8.360 nan 0.000 0.432 69 A N 3.252 126.118 122.820 0.077 0.000 2.610 69 A HA 0.250 4.565 4.320 -0.008 0.000 0.286 69 A C 0.061 177.660 177.584 0.024 0.000 1.306 69 A CA -0.377 51.686 52.037 0.043 0.000 0.942 69 A CB -0.092 18.928 19.000 0.033 0.000 1.112 69 A HN 0.381 nan 8.150 nan 0.000 0.527 70 R N 0.000 120.519 120.500 0.031 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.112 56.100 0.020 0.000 0.921 70 R CB 0.000 30.313 30.300 0.022 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535