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 1twg_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 0.000 177.592 177.584 0.013 0.000 1.274 25 A CA 0.000 52.043 52.037 0.010 0.000 0.836 25 A CB 0.000 19.005 19.000 0.009 0.000 0.831 26 T N 0.093 114.656 114.554 0.014 0.000 0.541 26 T HA -0.219 4.131 4.350 0.000 0.000 0.774 26 T C 1.028 175.741 174.700 0.022 0.000 0.992 26 T CA 1.486 63.597 62.100 0.019 0.000 4.077 26 T CB -0.806 68.076 68.868 0.023 0.000 2.303 26 T HN 1.734 nan 8.240 nan 0.000 0.398 27 L N -2.230 119.010 121.223 0.029 0.000 2.481 27 L HA 0.404 4.744 4.340 0.000 0.000 0.253 27 L C 2.032 178.942 176.870 0.067 0.000 1.071 27 L CA 0.081 54.943 54.840 0.036 0.000 1.189 27 L CB -0.847 41.224 42.059 0.020 0.000 2.356 27 L HN 0.605 nan 8.230 nan 0.000 0.545 28 K N 0.596 121.043 120.400 0.079 0.000 2.635 28 K HA -0.271 4.049 4.320 0.000 0.000 0.203 28 K C -0.092 176.576 176.600 0.113 0.000 0.873 28 K CA 2.798 59.159 56.287 0.123 0.000 0.919 28 K CB -0.328 32.308 32.500 0.226 0.000 1.309 28 K HN 0.236 nan 8.250 nan 0.000 0.542 29 Y N -1.994 118.311 120.300 0.008 0.000 2.698 29 Y HA 0.583 5.133 4.550 0.000 0.000 0.332 29 Y C -0.300 175.605 175.900 0.009 0.000 1.119 29 Y CA -1.071 57.034 58.100 0.009 0.000 1.109 29 Y CB 1.410 39.876 38.460 0.009 0.000 1.308 29 Y HN -0.105 nan 8.280 nan 0.000 0.499 30 I N -0.297 120.362 120.570 0.148 0.000 2.894 30 I HA 0.296 4.466 4.170 0.000 0.000 0.302 30 I C -1.300 174.870 176.117 0.089 0.000 1.188 30 I CA -0.640 60.711 61.300 0.086 0.000 1.014 30 I CB 2.152 40.178 38.000 0.044 0.000 1.242 30 I HN 0.464 nan 8.210 nan 0.000 0.430 31 c N 4.398 123.037 118.600 0.066 0.000 2.442 31 c HA 0.483 5.053 4.570 0.000 0.000 0.362 31 c C 1.801 175.915 174.090 0.041 0.000 1.242 31 c CA 0.177 56.541 56.329 0.059 0.000 1.741 31 c CB -0.865 41.681 42.510 0.059 0.000 2.378 31 c HN 0.964 nan 8.230 nan 0.000 0.549 32 A N 4.306 127.145 122.820 0.032 0.000 1.873 32 A HA -0.241 4.079 4.320 0.000 0.000 0.219 32 A C 2.271 179.856 177.584 0.002 0.000 1.269 32 A CA 2.178 54.219 52.037 0.008 0.000 0.671 32 A CB -0.718 18.273 19.000 -0.015 0.000 0.842 32 A HN 0.902 nan 8.150 nan 0.000 0.460 33 E N -0.737 119.462 120.200 -0.001 0.000 1.998 33 E HA -0.180 4.170 4.350 0.000 0.000 0.196 33 E C 2.234 178.860 176.600 0.044 0.000 1.003 33 E CA 1.832 58.241 56.400 0.015 0.000 0.829 33 E CB -0.465 29.246 29.700 0.018 0.000 0.777 33 E HN 0.824 nan 8.360 nan 0.000 0.460 34 C N 0.039 119.378 119.300 0.065 0.000 2.613 34 C HA 0.370 4.830 4.460 0.000 0.000 0.273 34 C C 1.190 176.203 174.990 0.039 0.000 1.304 34 C CA 0.241 59.291 59.018 0.054 0.000 1.702 34 C CB -0.842 26.935 27.740 0.061 0.000 1.792 34 C HN 0.369 nan 8.230 nan 0.000 0.588 35 S N 0.557 116.278 115.700 0.035 0.000 3.635 35 S HA -0.146 4.324 4.470 0.000 0.000 0.328 35 S C 0.109 174.724 174.600 0.026 0.000 1.135 35 S CA 0.844 59.060 58.200 0.027 0.000 0.942 35 S CB -1.755 61.457 63.200 0.020 0.000 0.930 35 S HN 1.559 nan 8.310 nan 0.000 0.512 36 S N 0.889 116.608 115.700 0.031 0.000 2.737 36 S HA 0.417 4.887 4.470 0.000 0.000 0.269 36 S C -0.780 173.841 174.600 0.036 0.000 1.150 36 S CA -1.170 57.048 58.200 0.029 0.000 1.077 36 S CB 1.425 64.641 63.200 0.027 0.000 1.075 36 S HN 0.368 nan 8.310 nan 0.000 0.476 37 K N 2.704 123.125 120.400 0.035 0.000 2.404 37 K HA -0.003 4.317 4.320 0.000 0.000 0.271 37 K C -0.110 176.517 176.600 0.045 0.000 1.130 37 K CA 0.118 56.431 56.287 0.044 0.000 1.181 37 K CB 0.008 32.531 32.500 0.038 0.000 0.840 37 K HN 0.605 nan 8.250 nan 0.000 0.483 38 L N 1.521 122.780 121.223 0.060 0.000 2.902 38 L HA 0.456 4.796 4.340 0.000 0.000 0.229 38 L C -0.283 176.621 176.870 0.056 0.000 1.324 38 L CA -0.187 54.679 54.840 0.044 0.000 1.230 38 L CB 1.539 43.622 42.059 0.040 0.000 2.134 38 L HN 0.641 nan 8.230 nan 0.000 0.567 39 S N 0.266 115.978 115.700 0.020 0.000 2.407 39 S HA 0.418 4.888 4.470 0.000 0.000 0.327 39 S C -1.372 173.205 174.600 -0.040 0.000 0.655 39 S CA -0.513 57.702 58.200 0.024 0.000 0.734 39 S CB -0.657 62.576 63.200 0.054 0.000 1.103 39 S HN 0.653 nan 8.310 nan 0.000 0.514 40 L N 2.566 123.721 121.223 -0.114 0.000 3.064 40 L HA 0.705 5.045 4.340 0.000 0.000 0.282 40 L C 0.291 177.076 176.870 -0.143 0.000 1.045 40 L CA -0.283 54.493 54.840 -0.106 0.000 0.986 40 L CB 1.828 43.829 42.059 -0.096 0.000 1.571 40 L HN 0.697 nan 8.230 nan 0.000 0.377 41 S N -0.585 115.055 115.700 -0.101 0.000 3.962 41 S HA 0.448 4.918 4.470 0.000 0.000 0.175 41 S C -0.796 173.768 174.600 -0.059 0.000 1.091 41 S CA -0.758 57.391 58.200 -0.087 0.000 1.174 41 S CB 0.540 63.715 63.200 -0.041 0.000 1.845 41 S HN 0.597 nan 8.310 nan 0.000 0.835 42 R N 1.626 122.105 120.500 -0.034 0.000 2.393 42 R HA 0.764 5.104 4.340 0.000 0.000 0.310 42 R C -0.501 175.788 176.300 -0.018 0.000 0.968 42 R CA 0.024 56.111 56.100 -0.020 0.000 0.867 42 R CB 0.266 30.560 30.300 -0.010 0.000 1.124 42 R HN 0.536 nan 8.270 nan 0.000 0.450 43 T N -0.126 114.418 114.554 -0.015 0.000 4.242 43 T HA -0.189 4.161 4.350 0.000 0.000 0.327 43 T C 0.365 175.053 174.700 -0.020 0.000 0.837 43 T CA 1.735 63.826 62.100 -0.015 0.000 1.949 43 T CB -1.004 67.858 68.868 -0.010 0.000 1.943 43 T HN 0.801 nan 8.240 nan 0.000 0.863 44 D N -0.437 119.946 120.400 -0.028 0.000 2.388 44 D HA 0.470 5.110 4.640 0.000 0.000 0.208 44 D C 1.261 177.540 176.300 -0.034 0.000 1.035 44 D CA 1.208 55.188 54.000 -0.034 0.000 0.875 44 D CB 0.660 41.431 40.800 -0.049 0.000 0.984 44 D HN 0.835 nan 8.370 nan 0.000 0.508 45 A N -0.672 122.130 122.820 -0.031 0.000 5.511 45 A HA -0.145 4.175 4.320 0.000 0.000 0.206 45 A C -0.539 177.024 177.584 -0.034 0.000 2.536 45 A CA 0.174 52.196 52.037 -0.025 0.000 0.697 45 A CB -0.841 18.146 19.000 -0.021 0.000 0.717 45 A HN 0.358 nan 8.150 nan 0.000 0.307 46 V N -1.639 118.259 119.914 -0.028 0.000 3.823 46 V HA 0.501 4.621 4.120 0.000 0.000 0.594 46 V C 0.058 176.145 176.094 -0.012 0.000 1.832 46 V CA 0.799 63.081 62.300 -0.030 0.000 2.447 46 V CB -0.306 31.509 31.823 -0.013 0.000 1.172 46 V HN 1.269 nan 8.190 nan 0.000 0.640 47 R N -0.364 120.130 120.500 -0.011 0.000 3.006 47 R HA 0.844 5.184 4.340 0.000 0.000 0.150 47 R C -0.445 175.860 176.300 0.008 0.000 1.285 47 R CA 0.576 56.683 56.100 0.010 0.000 0.813 47 R CB 1.434 31.737 30.300 0.005 0.000 1.582 47 R HN 0.364 nan 8.270 nan 0.000 0.441 48 c N -1.330 117.274 118.600 0.006 0.000 3.236 48 c HA 0.622 5.192 4.570 0.000 0.000 0.376 48 c C -1.729 172.359 174.090 -0.002 0.000 2.349 48 c CA -0.683 55.652 56.329 0.010 0.000 1.235 48 c CB 1.651 44.182 42.510 0.034 0.000 2.754 48 c HN 0.723 nan 8.230 nan 0.000 0.443 49 K N 1.568 121.969 120.400 0.002 0.000 3.072 49 K HA 0.294 4.614 4.320 0.000 0.000 0.216 49 K C -1.244 175.359 176.600 0.004 0.000 1.253 49 K CA 0.236 56.523 56.287 0.001 0.000 0.891 49 K CB 0.684 33.185 32.500 0.002 0.000 1.224 49 K HN 0.760 nan 8.250 nan 0.000 0.570 50 D N -0.335 120.064 120.400 -0.002 0.000 4.403 50 D HA -0.105 4.535 4.640 0.000 0.000 0.099 50 D C -0.765 175.530 176.300 -0.008 0.000 0.405 50 D CA 0.344 54.341 54.000 -0.005 0.000 0.583 50 D CB -0.653 40.147 40.800 -0.001 0.000 1.629 50 D HN 0.492 nan 8.370 nan 0.000 0.074 51 C N 0.762 120.059 119.300 -0.005 0.000 2.379 51 C HA 0.900 5.360 4.460 0.000 0.000 0.323 51 C C 1.445 176.401 174.990 -0.056 0.000 1.262 51 C CA 0.158 59.163 59.018 -0.022 0.000 1.581 51 C CB 0.770 28.537 27.740 0.046 0.000 2.221 51 C HN 0.380 nan 8.230 nan 0.000 0.497 52 G N 3.730 112.442 108.800 -0.147 0.000 3.741 52 G HA2 0.243 4.203 3.960 0.000 0.000 0.263 52 G HA3 0.243 4.203 3.960 0.000 0.000 0.263 52 G C 0.051 174.872 174.900 -0.131 0.000 1.175 52 G CA 0.008 45.036 45.100 -0.120 0.000 1.642 52 G HN 0.894 nan 8.290 nan 0.000 0.644 53 H N 0.304 119.376 119.070 0.003 0.000 2.604 53 H HA 0.281 4.837 4.556 -0.000 0.000 0.306 53 H C 0.728 176.060 175.328 0.006 0.000 1.075 53 H CA -0.511 55.540 56.048 0.005 0.000 1.357 53 H CB 1.512 31.278 29.762 0.006 0.000 1.426 53 H HN 0.218 nan 8.280 nan 0.000 0.470 54 R N 3.351 123.973 120.500 0.203 0.000 2.423 54 R HA 0.174 4.514 4.340 0.000 0.000 0.248 54 R C -0.296 176.037 176.300 0.054 0.000 1.019 54 R CA 0.183 56.338 56.100 0.091 0.000 1.119 54 R CB 0.025 30.370 30.300 0.076 0.000 1.176 54 R HN 0.372 nan 8.270 nan 0.000 0.526 55 I N 1.535 122.133 120.570 0.047 0.000 2.436 55 I HA 0.302 4.472 4.170 0.000 0.000 0.289 55 I C -0.775 175.369 176.117 0.045 0.000 1.010 55 I CA -0.725 60.592 61.300 0.028 0.000 1.098 55 I CB 1.867 39.862 38.000 -0.008 0.000 1.266 55 I HN 0.006 nan 8.210 nan 0.000 0.434 56 L N 6.366 127.628 121.223 0.065 0.000 2.409 56 L HA 0.492 4.832 4.340 0.000 0.000 0.272 56 L C -0.509 176.430 176.870 0.116 0.000 0.980 56 L CA -0.509 54.395 54.840 0.107 0.000 0.826 56 L CB 2.537 44.682 42.059 0.144 0.000 1.268 56 L HN 0.318 nan 8.230 nan 0.000 0.407 57 L N 4.028 125.305 121.223 0.090 0.000 2.295 57 L HA 0.239 4.579 4.340 0.000 0.000 0.288 57 L C 1.553 178.384 176.870 -0.064 0.000 1.079 57 L CA -0.335 54.524 54.840 0.031 0.000 0.830 57 L CB 0.752 42.818 42.059 0.010 0.000 1.200 57 L HN 0.731 nan 8.230 nan 0.000 0.438 58 K N 3.464 123.755 120.400 -0.180 0.000 2.227 58 K HA -0.225 4.095 4.320 0.000 0.000 0.208 58 K C 0.663 177.134 176.600 -0.215 0.000 1.045 58 K CA 1.100 57.184 56.287 -0.340 0.000 0.931 58 K CB -0.041 32.277 32.500 -0.303 0.000 0.721 58 K HN 0.859 nan 8.250 nan 0.000 0.469 59 A N 0.456 123.212 122.820 -0.106 0.000 2.435 59 A HA -0.158 4.162 4.320 0.000 0.000 0.686 59 A C -0.196 177.347 177.584 -0.068 0.000 0.138 59 A CA 0.193 52.182 52.037 -0.079 0.000 0.025 59 A CB -0.503 18.443 19.000 -0.091 0.000 3.974 59 A HN 0.400 nan 8.150 nan 0.000 0.548 60 R N 1.737 122.216 120.500 -0.035 0.000 2.490 60 R HA 0.525 4.865 4.340 0.000 0.000 0.278 60 R C 0.932 177.223 176.300 -0.016 0.000 1.069 60 R CA 0.464 56.552 56.100 -0.020 0.000 1.080 60 R CB 0.487 30.784 30.300 -0.004 0.000 1.030 60 R HN 1.081 nan 8.270 nan 0.000 0.491 61 T N 1.345 115.893 114.554 -0.009 0.000 2.813 61 T HA 0.124 4.474 4.350 0.000 0.000 0.297 61 T C 0.879 175.580 174.700 0.002 0.000 1.036 61 T CA -0.488 61.608 62.100 -0.007 0.000 1.044 61 T CB 0.793 69.658 68.868 -0.005 0.000 0.993 61 T HN 0.493 nan 8.240 nan 0.000 0.535 62 K N -0.211 120.190 120.400 0.001 0.000 2.314 62 K HA 0.061 4.381 4.320 0.000 0.000 0.198 62 K C 1.096 177.699 176.600 0.004 0.000 1.045 62 K CA 0.050 56.340 56.287 0.005 0.000 0.988 62 K CB 0.036 32.539 32.500 0.004 0.000 0.783 62 K HN 0.572 nan 8.250 nan 0.000 0.484 63 R N 1.798 122.297 120.500 -0.000 0.000 2.583 63 R HA 0.001 4.341 4.340 0.000 0.000 0.274 63 R C -0.351 175.947 176.300 -0.003 0.000 0.998 63 R CA 0.239 56.336 56.100 -0.005 0.000 1.081 63 R CB 0.182 30.476 30.300 -0.011 0.000 0.940 63 R HN 0.059 nan 8.270 nan 0.000 0.413 64 L N 3.330 124.549 121.223 -0.007 0.000 2.322 64 L HA 0.450 4.790 4.340 0.000 0.000 0.279 64 L C -0.498 176.359 176.870 -0.022 0.000 1.036 64 L CA -1.108 53.732 54.840 0.000 0.000 0.807 64 L CB 2.032 44.095 42.059 0.007 0.000 1.226 64 L HN 0.595 nan 8.230 nan 0.000 0.433 65 V N 1.635 121.543 119.914 -0.009 0.000 2.656 65 V HA 0.519 4.639 4.120 0.000 0.000 0.307 65 V C -0.542 175.445 176.094 -0.179 0.000 1.051 65 V CA -0.873 61.362 62.300 -0.107 0.000 0.893 65 V CB 1.575 33.355 31.823 -0.072 0.000 0.999 65 V HN 0.846 nan 8.190 nan 0.000 0.426 66 Q N 1.985 121.568 119.800 -0.363 0.000 2.241 66 Q HA 0.798 5.138 4.340 0.000 0.000 0.262 66 Q C -2.007 173.577 176.000 -0.692 0.000 1.014 66 Q CA -0.577 55.020 55.803 -0.344 0.000 0.885 66 Q CB 2.130 30.752 28.738 -0.194 0.000 1.311 66 Q HN 0.700 nan 8.270 nan 0.000 0.461 67 F N 0.521 120.469 119.950 -0.004 0.000 2.591 67 F HA 0.245 4.772 4.527 0.000 0.000 0.309 67 F C -0.104 175.694 175.800 -0.003 0.000 1.098 67 F CA -0.739 57.259 58.000 -0.003 0.000 0.937 67 F CB 2.015 41.013 39.000 -0.004 0.000 1.250 67 F HN 0.624 nan 8.300 nan 0.000 0.447 68 E N 1.224 121.482 120.200 0.097 0.000 2.447 68 E HA 0.367 4.717 4.350 0.000 0.000 0.195 68 E C 1.103 177.752 176.600 0.082 0.000 1.028 68 E CA 0.651 57.089 56.400 0.063 0.000 0.876 68 E CB -0.041 29.676 29.700 0.028 0.000 0.885 68 E HN 0.698 nan 8.360 nan 0.000 0.500 69 A N 0.476 123.364 122.820 0.115 0.000 2.869 69 A HA -0.300 4.020 4.320 0.000 0.000 0.280 69 A C 0.257 177.868 177.584 0.045 0.000 1.458 69 A CA 1.372 53.451 52.037 0.070 0.000 0.776 69 A CB -1.973 17.061 19.000 0.056 0.000 1.028 69 A HN 0.229 nan 8.150 nan 0.000 0.547 70 R N 0.000 120.530 120.500 0.051 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.121 56.100 0.034 0.000 0.921 70 R CB 0.000 30.319 30.300 0.032 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535