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 3bsu_1_B DATA FIRST_RESID 26 DATA SEQUENCE HMFYAVRRGR KTGVFLTWNE CRAQVDRFPA ARFKKFATED EAWAFVRK 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.217 175.328 -0.185 0.000 0.993 26 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 26 H CB 0.000 29.732 29.762 -0.050 0.000 1.292 27 M N 1.909 121.455 119.600 -0.089 0.000 2.082 27 M HA 0.375 4.856 4.480 0.002 0.000 0.218 27 M C -0.534 175.467 176.300 -0.498 0.000 1.175 27 M CA 0.028 55.154 55.300 -0.289 0.000 0.985 27 M CB 0.551 33.017 32.600 -0.223 0.000 1.250 27 M HN 0.274 nan 8.290 nan 0.000 0.547 28 F N 0.315 120.222 119.950 -0.071 0.000 2.411 28 F HA 0.394 4.923 4.527 0.004 0.000 0.352 28 F C -1.062 174.748 175.800 0.016 0.000 1.123 28 F CA -0.536 57.485 58.000 0.035 0.000 1.044 28 F CB 0.370 39.399 39.000 0.050 0.000 1.135 28 F HN 0.220 nan 8.300 nan 0.000 0.461 29 Y N 2.325 122.782 120.300 0.262 0.000 2.404 29 Y HA 0.547 5.098 4.550 0.000 0.000 0.344 29 Y C 0.354 176.436 175.900 0.304 0.000 0.970 29 Y CA -1.128 57.145 58.100 0.287 0.000 1.180 29 Y CB 0.820 39.467 38.460 0.311 0.000 1.138 29 Y HN 0.646 nan 8.280 nan 0.000 0.510 30 A N 3.722 126.791 122.820 0.415 0.000 2.276 30 A HA 0.623 4.944 4.320 0.002 0.000 0.300 30 A C -0.746 177.131 177.584 0.489 0.000 1.235 30 A CA -0.598 51.654 52.037 0.359 0.000 0.867 30 A CB 0.175 19.434 19.000 0.431 0.000 1.137 30 A HN 0.547 nan 8.150 nan 0.000 0.527 31 V N 4.934 125.091 119.914 0.406 0.000 2.293 31 V HA 0.255 4.376 4.120 0.002 0.000 0.275 31 V C 1.354 177.619 176.094 0.284 0.000 1.021 31 V CA -0.336 62.197 62.300 0.388 0.000 0.815 31 V CB 0.668 32.662 31.823 0.284 0.000 1.025 31 V HN 1.115 nan 8.190 nan 0.000 0.448 32 R N 4.041 124.732 120.500 0.319 0.000 2.080 32 R HA 0.197 4.538 4.340 0.002 0.000 0.222 32 R C 0.667 177.015 176.300 0.081 0.000 1.107 32 R CA 0.743 56.905 56.100 0.103 0.000 0.980 32 R CB 0.367 30.588 30.300 -0.132 0.000 0.879 32 R HN 0.516 nan 8.270 nan 0.000 0.439 33 R N -0.287 120.280 120.500 0.111 0.000 2.513 33 R HA 0.459 4.800 4.340 0.002 0.000 0.301 33 R C -1.025 175.160 176.300 -0.191 0.000 0.968 33 R CA -0.226 55.902 56.100 0.047 0.000 0.872 33 R CB 2.199 32.604 30.300 0.175 0.000 1.177 33 R HN 0.374 nan 8.270 nan 0.000 0.444 34 G N 0.964 109.388 108.800 -0.628 0.000 2.342 34 G HA2 0.081 4.042 3.960 0.002 0.000 0.297 34 G HA3 0.081 4.042 3.960 0.002 0.000 0.297 34 G C 0.019 174.205 174.900 -1.190 0.000 1.313 34 G CA -0.826 43.503 45.100 -1.285 0.000 0.830 34 G HN 0.450 nan 8.290 nan 0.000 0.506 35 R N -0.238 119.750 120.500 -0.853 0.000 2.103 35 R HA -0.020 4.321 4.340 0.002 0.000 0.234 35 R C 0.359 176.581 176.300 -0.130 0.000 1.132 35 R CA 1.110 57.061 56.100 -0.247 0.000 0.925 35 R CB -0.229 30.009 30.300 -0.103 0.000 0.842 35 R HN 0.295 nan 8.270 nan 0.000 0.430 36 K N 1.285 121.624 120.400 -0.102 0.000 2.292 36 K HA 0.204 4.525 4.320 0.002 0.000 0.257 36 K C -0.406 176.277 176.600 0.138 0.000 0.940 36 K CA -0.318 56.000 56.287 0.051 0.000 0.811 36 K CB 2.263 34.844 32.500 0.136 0.000 1.120 36 K HN 0.153 nan 8.250 nan 0.000 0.428 37 T N -1.088 113.547 114.554 0.136 0.000 2.927 37 T HA 0.840 5.191 4.350 0.002 0.000 0.281 37 T C 0.566 175.346 174.700 0.134 0.000 0.998 37 T CA -0.311 61.889 62.100 0.166 0.000 1.019 37 T CB 1.769 70.699 68.868 0.103 0.000 1.061 37 T HN 0.811 nan 8.240 nan 0.000 0.518 38 G N -0.554 108.243 108.800 -0.006 0.000 2.302 38 G HA2 0.339 4.300 3.960 0.002 0.000 0.276 38 G HA3 0.339 4.300 3.960 0.002 0.000 0.276 38 G C -1.666 172.812 174.900 -0.703 0.000 1.316 38 G CA -0.432 44.412 45.100 -0.427 0.000 0.988 38 G HN 1.059 nan 8.290 nan 0.000 0.479 39 V N 0.798 120.101 119.914 -1.018 0.000 2.417 39 V HA 0.742 4.863 4.120 0.002 0.000 0.291 39 V C -0.573 175.209 176.094 -0.519 0.000 1.024 39 V CA -0.394 61.527 62.300 -0.631 0.000 0.861 39 V CB 0.951 32.301 31.823 -0.789 0.000 0.985 39 V HN 0.576 nan 8.190 nan 0.000 0.436 40 F N 3.669 123.647 119.950 0.046 0.000 2.523 40 F HA 0.550 5.077 4.527 0.001 0.000 0.329 40 F C 0.859 176.738 175.800 0.132 0.000 1.061 40 F CA -0.775 57.259 58.000 0.056 0.000 0.967 40 F CB 1.748 40.736 39.000 -0.021 0.000 1.218 40 F HN 0.233 nan 8.300 nan 0.000 0.480 41 L N 0.242 121.586 121.223 0.202 0.000 2.616 41 L HA 0.205 4.546 4.340 0.002 0.000 0.229 41 L C 0.266 177.127 176.870 -0.016 0.000 1.110 41 L CA 0.166 55.024 54.840 0.030 0.000 0.884 41 L CB -0.130 41.867 42.059 -0.103 0.000 1.115 41 L HN 0.729 nan 8.230 nan 0.000 0.481 42 T N -5.456 109.096 114.554 -0.003 0.000 2.900 42 T HA 0.082 4.433 4.350 0.002 0.000 0.295 42 T C 0.322 174.743 174.700 -0.465 0.000 1.044 42 T CA -0.773 61.291 62.100 -0.061 0.000 0.995 42 T CB 1.551 70.424 68.868 0.009 0.000 1.072 42 T HN 0.225 nan 8.240 nan 0.000 0.473 43 W N 2.647 123.523 121.300 -0.708 0.000 2.363 43 W HA -0.205 4.455 4.660 0.000 0.000 0.296 43 W C 1.225 177.465 176.519 -0.464 0.000 1.212 43 W CA 1.371 58.231 57.345 -0.808 0.000 1.260 43 W CB -0.285 28.972 29.460 -0.339 0.000 1.131 43 W HN 0.811 nan 8.180 nan 0.000 0.530 44 N N 0.849 119.310 118.700 -0.398 0.000 2.061 44 N HA -0.270 4.471 4.740 0.002 0.000 0.193 44 N C 1.557 176.751 175.510 -0.528 0.000 1.030 44 N CA 2.498 55.272 53.050 -0.461 0.000 0.856 44 N CB -0.560 37.795 38.487 -0.220 0.000 1.023 44 N HN 0.149 nan 8.380 nan 0.000 0.424 45 E N -0.383 119.563 120.200 -0.422 0.000 2.072 45 E HA -0.104 4.247 4.350 0.002 0.000 0.191 45 E C 2.059 178.160 176.600 -0.831 0.000 0.985 45 E CA 0.707 56.839 56.400 -0.447 0.000 0.801 45 E CB -0.298 29.310 29.700 -0.154 0.000 0.750 45 E HN 0.424 nan 8.360 nan 0.000 0.452 46 C N 0.316 119.117 119.300 -0.832 0.000 2.453 46 C HA -0.026 4.435 4.460 0.002 0.000 0.277 46 C C 2.705 177.077 174.990 -1.029 0.000 1.262 46 C CA 1.261 59.740 59.018 -0.898 0.000 1.718 46 C CB -0.862 26.575 27.740 -0.506 0.000 2.031 46 C HN 0.446 nan 8.230 nan 0.000 0.480 47 R N 0.597 120.302 120.500 -1.326 0.000 2.103 47 R HA -0.136 4.205 4.340 0.002 0.000 0.242 47 R C 2.250 178.078 176.300 -0.786 0.000 1.142 47 R CA 1.939 57.219 56.100 -1.366 0.000 0.960 47 R CB -0.556 28.816 30.300 -1.546 0.000 0.858 47 R HN 0.598 nan 8.270 nan 0.000 0.439 48 A N 0.283 122.714 122.820 -0.648 0.000 2.070 48 A HA -0.153 4.168 4.320 0.002 0.000 0.220 48 A C 1.809 179.152 177.584 -0.402 0.000 1.159 48 A CA 1.183 52.959 52.037 -0.436 0.000 0.656 48 A CB -0.139 18.645 19.000 -0.361 0.000 0.800 48 A HN 0.396 nan 8.150 nan 0.000 0.453 49 Q N -0.947 118.530 119.800 -0.540 0.000 2.349 49 Q HA 0.035 4.376 4.340 0.002 0.000 0.209 49 Q C 2.110 177.852 176.000 -0.431 0.000 0.920 49 Q CA 1.626 57.146 55.803 -0.471 0.000 0.901 49 Q CB -0.358 28.031 28.738 -0.582 0.000 1.021 49 Q HN 0.763 nan 8.270 nan 0.000 0.519 50 V N -2.208 117.418 119.914 -0.480 0.000 3.431 50 V HA 0.181 4.302 4.120 0.002 0.000 0.253 50 V C 0.842 176.852 176.094 -0.140 0.000 1.184 50 V CA 0.020 62.115 62.300 -0.340 0.000 1.104 50 V CB 0.072 31.507 31.823 -0.646 0.000 0.799 50 V HN 0.022 nan 8.190 nan 0.000 0.462 51 D N 2.019 122.289 120.400 -0.216 0.000 2.382 51 D HA 0.115 4.756 4.640 0.002 0.000 0.259 51 D C 0.462 176.765 176.300 0.005 0.000 1.224 51 D CA 0.193 54.140 54.000 -0.088 0.000 0.894 51 D CB 0.252 40.962 40.800 -0.150 0.000 1.127 51 D HN 0.443 nan 8.370 nan 0.000 0.487 52 R N 1.892 122.428 120.500 0.060 0.000 3.774 52 R HA -0.235 4.106 4.340 0.002 0.000 0.320 52 R C -0.472 175.881 176.300 0.090 0.000 1.175 52 R CA 0.256 56.391 56.100 0.059 0.000 0.849 52 R CB -2.206 28.107 30.300 0.021 0.000 1.365 52 R HN 0.405 nan 8.270 nan 0.000 0.502 53 F N 2.670 122.617 119.950 -0.007 0.000 2.410 53 F HA 0.433 4.961 4.527 0.002 0.000 0.349 53 F C -1.788 174.034 175.800 0.036 0.000 1.117 53 F CA -2.571 55.432 58.000 0.004 0.000 1.104 53 F CB 0.913 39.908 39.000 -0.007 0.000 1.122 53 F HN -0.192 nan 8.300 nan 0.000 0.483 54 P HA 0.273 nan 4.420 nan 0.000 0.271 54 P C -0.299 177.013 177.300 0.021 0.000 1.220 54 P CA 0.384 63.393 63.100 -0.151 0.000 0.768 54 P CB 1.075 32.637 31.700 -0.229 0.000 0.848 55 A N 1.962 124.860 122.820 0.130 0.000 2.887 55 A HA -0.026 4.295 4.320 0.002 0.000 0.257 55 A C 0.816 178.584 177.584 0.308 0.000 1.372 55 A CA 0.451 52.598 52.037 0.183 0.000 0.879 55 A CB -2.316 16.762 19.000 0.130 0.000 1.082 55 A HN 0.869 nan 8.150 nan 0.000 0.703 56 A N -0.328 122.743 122.820 0.418 0.000 2.540 56 A HA 0.495 4.816 4.320 0.002 0.000 0.239 56 A C 0.682 178.507 177.584 0.403 0.000 1.061 56 A CA 1.075 53.378 52.037 0.443 0.000 0.758 56 A CB 0.034 19.296 19.000 0.435 0.000 0.991 56 A HN 0.966 nan 8.150 nan 0.000 0.502 57 R N 2.138 122.868 120.500 0.383 0.000 2.451 57 R HA 0.605 4.946 4.340 0.002 0.000 0.307 57 R C -1.471 175.181 176.300 0.586 0.000 0.965 57 R CA -0.348 55.979 56.100 0.378 0.000 0.865 57 R CB 0.725 31.170 30.300 0.241 0.000 1.174 57 R HN 0.812 nan 8.270 nan 0.000 0.455 58 F N 0.878 121.048 119.950 0.367 0.000 2.645 58 F HA 0.673 5.201 4.527 0.001 0.000 0.310 58 F C -1.465 174.357 175.800 0.037 0.000 1.102 58 F CA -1.077 57.115 58.000 0.320 0.000 0.952 58 F CB 1.790 40.944 39.000 0.256 0.000 1.326 58 F HN 0.295 nan 8.300 nan 0.000 0.456 59 K N 1.618 121.920 120.400 -0.164 0.000 2.587 59 K HA 0.372 4.693 4.320 0.002 0.000 0.276 59 K C -2.031 174.316 176.600 -0.423 0.000 0.956 59 K CA -1.001 54.967 56.287 -0.533 0.000 0.857 59 K CB 2.547 34.380 32.500 -1.112 0.000 1.431 59 K HN 0.932 nan 8.250 nan 0.000 0.420 60 K N 1.901 121.967 120.400 -0.558 0.000 2.138 60 K HA 0.493 4.814 4.320 0.002 0.000 0.263 60 K C -1.187 174.993 176.600 -0.698 0.000 0.965 60 K CA -0.569 55.403 56.287 -0.524 0.000 0.868 60 K CB 0.916 33.024 32.500 -0.655 0.000 1.083 60 K HN 0.191 nan 8.250 nan 0.000 0.443 61 F N 0.179 120.055 119.950 -0.124 0.000 2.577 61 F HA 0.420 4.948 4.527 0.001 0.000 0.318 61 F C 1.091 176.948 175.800 0.096 0.000 1.065 61 F CA -0.942 57.037 58.000 -0.035 0.000 0.929 61 F CB 2.081 41.066 39.000 -0.024 0.000 1.237 61 F HN 0.763 nan 8.300 nan 0.000 0.468 62 A N 0.278 123.260 122.820 0.270 0.000 1.972 62 A HA 0.046 4.367 4.320 0.002 0.000 0.219 62 A C 0.945 178.749 177.584 0.368 0.000 1.169 62 A CA 1.872 54.060 52.037 0.251 0.000 0.635 62 A CB -0.835 18.253 19.000 0.146 0.000 0.810 62 A HN 0.730 nan 8.150 nan 0.000 0.446 63 T N -4.828 109.837 114.554 0.185 0.000 2.916 63 T HA 0.517 4.868 4.350 0.002 0.000 0.292 63 T C 0.393 174.721 174.700 -0.621 0.000 1.064 63 T CA 0.011 61.993 62.100 -0.197 0.000 1.011 63 T CB 1.932 70.732 68.868 -0.112 0.000 1.152 63 T HN 0.216 nan 8.240 nan 0.000 0.510 64 E N -0.041 119.493 120.200 -1.109 0.000 2.150 64 E HA -0.156 4.195 4.350 0.002 0.000 0.193 64 E C 1.418 177.898 176.600 -0.200 0.000 0.985 64 E CA 1.334 57.267 56.400 -0.778 0.000 0.814 64 E CB -0.050 29.297 29.700 -0.588 0.000 0.752 64 E HN 0.801 nan 8.360 nan 0.000 0.466 65 D N 0.625 120.929 120.400 -0.160 0.000 2.097 65 D HA -0.203 4.438 4.640 0.002 0.000 0.195 65 D C 1.632 177.873 176.300 -0.099 0.000 0.989 65 D CA 1.455 55.424 54.000 -0.051 0.000 0.827 65 D CB -0.066 40.695 40.800 -0.065 0.000 0.966 65 D HN 0.227 nan 8.370 nan 0.000 0.456 66 E N -0.216 119.871 120.200 -0.187 0.000 2.110 66 E HA -0.137 4.214 4.350 0.002 0.000 0.193 66 E C 2.133 178.287 176.600 -0.744 0.000 0.988 66 E CA 0.918 57.100 56.400 -0.362 0.000 0.804 66 E CB -0.163 29.396 29.700 -0.235 0.000 0.745 66 E HN 0.421 nan 8.360 nan 0.000 0.458 67 A N 0.700 123.206 122.820 -0.524 0.000 1.858 67 A HA -0.175 4.146 4.320 0.002 0.000 0.216 67 A C 1.723 179.153 177.584 -0.257 0.000 1.190 67 A CA 1.157 52.941 52.037 -0.422 0.000 0.617 67 A CB -1.157 17.749 19.000 -0.157 0.000 0.827 67 A HN 0.373 nan 8.150 nan 0.000 0.443 68 W N -0.244 120.976 121.300 -0.134 0.000 2.468 68 W HA 0.068 4.729 4.660 0.001 0.000 0.262 68 W C 2.533 179.000 176.519 -0.087 0.000 1.241 68 W CA 0.764 58.064 57.345 -0.075 0.000 1.232 68 W CB 0.059 29.468 29.460 -0.085 0.000 1.124 68 W HN 0.446 nan 8.180 nan 0.000 0.597 69 A N -0.489 122.356 122.820 0.041 0.000 1.897 69 A HA -0.172 4.149 4.320 0.002 0.000 0.215 69 A C 1.680 179.265 177.584 0.003 0.000 1.181 69 A CA 1.143 53.176 52.037 -0.007 0.000 0.620 69 A CB -1.075 17.874 19.000 -0.085 0.000 0.821 69 A HN 0.352 nan 8.150 nan 0.000 0.443 70 F N 0.443 120.258 119.950 -0.224 0.000 2.234 70 F HA -0.081 4.448 4.527 0.003 0.000 0.299 70 F C 2.088 177.900 175.800 0.020 0.000 1.087 70 F CA 1.460 59.407 58.000 -0.088 0.000 1.340 70 F CB -0.032 38.928 39.000 -0.065 0.000 1.031 70 F HN 0.017 nan 8.300 nan 0.000 0.500 71 V N 0.437 120.406 119.914 0.093 0.000 2.490 71 V HA -0.256 3.865 4.120 0.002 0.000 0.250 71 V C 2.152 178.255 176.094 0.014 0.000 1.061 71 V CA 2.022 64.358 62.300 0.060 0.000 1.064 71 V CB -0.562 31.333 31.823 0.121 0.000 0.670 71 V HN 0.232 nan 8.190 nan 0.000 0.461 72 R N -0.675 119.845 120.500 0.033 0.000 2.317 72 R HA 0.128 4.469 4.340 0.002 0.000 0.208 72 R C 0.825 177.100 176.300 -0.042 0.000 0.914 72 R CA 0.053 56.163 56.100 0.016 0.000 1.060 72 R CB 0.161 30.489 30.300 0.048 0.000 1.015 72 R HN 0.506 nan 8.270 nan 0.000 0.498 73 K N 0.000 120.332 120.400 -0.114 0.000 2.780 73 K HA 0.000 4.321 4.320 0.002 0.000 0.191 73 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 73 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543