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_H DATA FIRST_RESID 26 DATA SEQUENCE HMFYAVRRGR KTGVFLTWNE CRAQVDRFPA ARFKKFATED EAWAFVR 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 0.000 175.161 175.328 -0.279 0.000 0.993 26 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 26 H CB 0.000 29.669 29.762 -0.155 0.000 1.292 27 M N 1.531 120.924 119.600 -0.345 0.000 2.658 27 M HA 0.774 5.255 4.480 0.002 0.000 0.295 27 M C -1.323 174.633 176.300 -0.573 0.000 1.248 27 M CA -0.810 54.232 55.300 -0.431 0.000 0.843 27 M CB 2.578 35.014 32.600 -0.273 0.000 1.749 27 M HN 0.557 nan 8.290 nan 0.000 0.464 28 F N 0.829 120.762 119.950 -0.029 0.000 2.426 28 F HA 0.425 4.953 4.527 0.001 0.000 0.348 28 F C -0.994 174.804 175.800 -0.003 0.000 1.124 28 F CA -0.683 57.367 58.000 0.083 0.000 1.008 28 F CB 0.625 39.688 39.000 0.105 0.000 1.139 28 F HN 0.290 nan 8.300 nan 0.000 0.452 29 Y N 2.452 122.912 120.300 0.267 0.000 2.535 29 Y HA 0.523 5.073 4.550 0.001 0.000 0.349 29 Y C 0.468 176.512 175.900 0.240 0.000 0.992 29 Y CA -1.126 57.118 58.100 0.242 0.000 1.248 29 Y CB 0.383 38.999 38.460 0.260 0.000 1.124 29 Y HN 0.659 nan 8.280 nan 0.000 0.520 30 A N 3.331 126.312 122.820 0.268 0.000 2.320 30 A HA 0.592 4.913 4.320 0.002 0.000 0.287 30 A C -0.499 177.234 177.584 0.249 0.000 1.181 30 A CA -0.642 51.495 52.037 0.166 0.000 0.831 30 A CB 0.445 19.544 19.000 0.165 0.000 1.102 30 A HN 0.687 nan 8.150 nan 0.000 0.513 31 V N 3.658 123.735 119.914 0.272 0.000 2.350 31 V HA 0.512 4.633 4.120 0.002 0.000 0.285 31 V C 0.850 177.112 176.094 0.280 0.000 1.014 31 V CA -0.499 61.998 62.300 0.328 0.000 0.831 31 V CB 1.039 33.025 31.823 0.273 0.000 1.000 31 V HN 1.047 nan 8.190 nan 0.000 0.433 32 R N 4.739 125.474 120.500 0.392 0.000 2.119 32 R HA 0.282 4.623 4.340 0.002 0.000 0.222 32 R C 0.513 176.904 176.300 0.151 0.000 1.088 32 R CA 0.879 57.124 56.100 0.241 0.000 0.984 32 R CB 0.284 30.693 30.300 0.181 0.000 0.884 32 R HN 0.751 nan 8.270 nan 0.000 0.447 33 R N -1.146 119.450 120.500 0.159 0.000 2.515 33 R HA 0.540 4.881 4.340 0.002 0.000 0.291 33 R C -1.167 175.037 176.300 -0.160 0.000 1.046 33 R CA -0.054 56.092 56.100 0.077 0.000 0.914 33 R CB 2.363 32.792 30.300 0.215 0.000 1.191 33 R HN 0.310 nan 8.270 nan 0.000 0.435 34 G N 0.493 108.884 108.800 -0.681 0.000 2.342 34 G HA2 0.111 4.072 3.960 0.002 0.000 0.297 34 G HA3 0.111 4.072 3.960 0.002 0.000 0.297 34 G C -0.201 173.896 174.900 -1.339 0.000 1.313 34 G CA -0.952 43.300 45.100 -1.412 0.000 0.830 34 G HN 0.446 nan 8.290 nan 0.000 0.506 35 R N -0.363 119.576 120.500 -0.936 0.000 2.103 35 R HA -0.042 4.299 4.340 0.002 0.000 0.242 35 R C 0.195 176.405 176.300 -0.151 0.000 1.142 35 R CA 1.227 57.144 56.100 -0.304 0.000 0.960 35 R CB -0.129 30.106 30.300 -0.108 0.000 0.858 35 R HN 0.259 nan 8.270 nan 0.000 0.439 36 K N 0.378 120.703 120.400 -0.125 0.000 2.565 36 K HA 0.134 4.455 4.320 0.002 0.000 0.249 36 K C -0.717 175.974 176.600 0.151 0.000 0.958 36 K CA -0.287 56.029 56.287 0.048 0.000 0.806 36 K CB 2.228 34.818 32.500 0.149 0.000 1.194 36 K HN 0.004 nan 8.250 nan 0.000 0.434 37 T N -0.559 114.052 114.554 0.094 0.000 2.810 37 T HA 0.880 5.231 4.350 0.002 0.000 0.277 37 T C 0.651 175.323 174.700 -0.047 0.000 0.973 37 T CA 0.068 62.222 62.100 0.090 0.000 0.949 37 T CB 1.333 70.231 68.868 0.048 0.000 1.075 37 T HN 0.796 nan 8.240 nan 0.000 0.537 38 G N -0.926 107.731 108.800 -0.237 0.000 2.422 38 G HA2 0.182 4.143 3.960 0.002 0.000 0.607 38 G HA3 0.182 4.143 3.960 0.002 0.000 0.607 38 G C -1.164 173.235 174.900 -0.835 0.000 1.270 38 G CA -0.491 44.166 45.100 -0.738 0.000 0.992 38 G HN 1.178 nan 8.290 nan 0.000 0.499 39 V N 0.595 119.889 119.914 -1.033 0.000 2.427 39 V HA 0.744 4.865 4.120 0.002 0.000 0.286 39 V C -0.296 175.540 176.094 -0.430 0.000 1.034 39 V CA -0.290 61.682 62.300 -0.545 0.000 0.893 39 V CB 1.035 32.581 31.823 -0.462 0.000 0.982 39 V HN 0.603 nan 8.190 nan 0.000 0.452 40 F N 3.564 123.575 119.950 0.103 0.000 2.522 40 F HA 0.522 5.050 4.527 0.002 0.000 0.324 40 F C 0.823 176.747 175.800 0.207 0.000 1.077 40 F CA -0.774 57.291 58.000 0.108 0.000 0.944 40 F CB 1.807 40.814 39.000 0.012 0.000 1.175 40 F HN 0.234 nan 8.300 nan 0.000 0.468 41 L N 0.572 121.979 121.223 0.307 0.000 2.558 41 L HA 0.159 4.500 4.340 0.002 0.000 0.225 41 L C 0.451 177.399 176.870 0.130 0.000 1.128 41 L CA 0.297 55.256 54.840 0.197 0.000 0.868 41 L CB -0.563 41.566 42.059 0.117 0.000 1.006 41 L HN 0.747 nan 8.230 nan 0.000 0.454 42 T N -6.073 108.471 114.554 -0.017 0.000 2.896 42 T HA 0.075 4.426 4.350 0.002 0.000 0.297 42 T C 0.250 174.566 174.700 -0.640 0.000 1.108 42 T CA -0.805 61.159 62.100 -0.228 0.000 1.004 42 T CB 1.417 70.216 68.868 -0.114 0.000 1.159 42 T HN 0.208 nan 8.240 nan 0.000 0.499 43 W N 2.314 123.092 121.300 -0.871 0.000 2.358 43 W HA -0.181 4.480 4.660 0.001 0.000 0.303 43 W C 1.590 177.803 176.519 -0.509 0.000 1.208 43 W CA 1.330 58.180 57.345 -0.825 0.000 1.274 43 W CB -0.215 29.007 29.460 -0.397 0.000 1.138 43 W HN 0.871 nan 8.180 nan 0.000 0.515 44 N N 0.295 118.697 118.700 -0.497 0.000 2.061 44 N HA -0.265 4.476 4.740 0.002 0.000 0.193 44 N C 1.542 176.708 175.510 -0.573 0.000 1.030 44 N CA 2.224 54.950 53.050 -0.540 0.000 0.856 44 N CB -0.316 37.994 38.487 -0.295 0.000 1.023 44 N HN 0.320 nan 8.380 nan 0.000 0.424 45 E N 0.195 120.108 120.200 -0.478 0.000 2.072 45 E HA -0.171 4.180 4.350 0.002 0.000 0.191 45 E C 2.219 178.275 176.600 -0.907 0.000 0.985 45 E CA 0.783 56.861 56.400 -0.537 0.000 0.801 45 E CB -0.227 29.309 29.700 -0.274 0.000 0.750 45 E HN 0.403 nan 8.360 nan 0.000 0.452 46 C N 1.463 120.267 119.300 -0.826 0.000 2.413 46 C HA -0.133 4.328 4.460 0.002 0.000 0.277 46 C C 2.775 177.244 174.990 -0.870 0.000 1.228 46 C CA 1.140 59.692 59.018 -0.776 0.000 1.731 46 C CB -0.795 26.759 27.740 -0.311 0.000 2.042 46 C HN 0.366 nan 8.230 nan 0.000 0.468 47 R N 0.321 120.116 120.500 -1.175 0.000 2.159 47 R HA -0.106 4.235 4.340 0.002 0.000 0.237 47 R C 2.126 177.982 176.300 -0.740 0.000 1.131 47 R CA 1.620 56.972 56.100 -1.247 0.000 0.982 47 R CB -0.382 28.898 30.300 -1.700 0.000 0.868 47 R HN 0.626 nan 8.270 nan 0.000 0.453 48 A N 0.111 122.545 122.820 -0.643 0.000 2.066 48 A HA -0.099 4.222 4.320 0.002 0.000 0.218 48 A C 1.749 179.103 177.584 -0.385 0.000 1.157 48 A CA 0.780 52.554 52.037 -0.439 0.000 0.670 48 A CB -0.037 18.731 19.000 -0.386 0.000 0.804 48 A HN 0.316 nan 8.150 nan 0.000 0.453 49 Q N -0.584 118.917 119.800 -0.498 0.000 2.212 49 Q HA -0.009 4.332 4.340 0.002 0.000 0.199 49 Q C 2.062 177.846 176.000 -0.361 0.000 0.950 49 Q CA 1.759 57.310 55.803 -0.420 0.000 0.863 49 Q CB -0.539 27.920 28.738 -0.464 0.000 0.944 49 Q HN 0.775 nan 8.270 nan 0.000 0.465 50 V N -2.232 117.472 119.914 -0.349 0.000 3.621 50 V HA 0.171 4.292 4.120 0.002 0.000 0.263 50 V C 0.473 176.543 176.094 -0.040 0.000 1.272 50 V CA -0.092 62.103 62.300 -0.175 0.000 1.080 50 V CB 0.007 31.602 31.823 -0.379 0.000 0.816 50 V HN -0.073 nan 8.190 nan 0.000 0.451 51 D N 1.504 121.816 120.400 -0.148 0.000 2.472 51 D HA 0.134 4.775 4.640 0.002 0.000 0.248 51 D C 1.032 177.349 176.300 0.027 0.000 1.174 51 D CA 0.727 54.684 54.000 -0.072 0.000 0.883 51 D CB 0.083 40.796 40.800 -0.145 0.000 1.149 51 D HN 0.379 nan 8.370 nan 0.000 0.488 52 R N 1.329 121.863 120.500 0.057 0.000 3.946 52 R HA -0.261 4.080 4.340 0.002 0.000 0.329 52 R C -0.369 175.974 176.300 0.072 0.000 1.209 52 R CA 0.595 56.726 56.100 0.052 0.000 0.909 52 R CB -2.156 28.154 30.300 0.017 0.000 1.355 52 R HN 0.426 nan 8.270 nan 0.000 0.539 53 F N 2.874 122.827 119.950 0.004 0.000 2.390 53 F HA 0.346 4.874 4.527 0.002 0.000 0.361 53 F C -1.595 174.233 175.800 0.048 0.000 1.124 53 F CA -2.678 55.333 58.000 0.017 0.000 1.149 53 F CB 0.711 39.717 39.000 0.010 0.000 1.160 53 F HN -0.161 nan 8.300 nan 0.000 0.501 54 P HA 0.033 nan 4.420 nan 0.000 0.261 54 P C 0.060 177.332 177.300 -0.047 0.000 1.183 54 P CA 0.916 63.877 63.100 -0.231 0.000 0.761 54 P CB 0.825 32.349 31.700 -0.293 0.000 0.785 55 A N 1.877 124.753 122.820 0.093 0.000 2.847 55 A HA -0.099 4.222 4.320 0.002 0.000 0.263 55 A C 0.862 178.628 177.584 0.304 0.000 1.391 55 A CA 0.707 52.844 52.037 0.165 0.000 0.866 55 A CB -2.251 16.819 19.000 0.117 0.000 1.057 55 A HN 0.930 nan 8.150 nan 0.000 0.673 56 A N -0.951 122.132 122.820 0.438 0.000 2.507 56 A HA 0.527 4.848 4.320 0.002 0.000 0.235 56 A C 0.633 178.445 177.584 0.380 0.000 1.070 56 A CA 1.287 53.610 52.037 0.478 0.000 0.768 56 A CB 0.080 19.377 19.000 0.495 0.000 1.011 56 A HN 1.536 nan 8.150 nan 0.000 0.502 57 R N 0.924 121.652 120.500 0.381 0.000 2.539 57 R HA 0.568 4.909 4.340 0.002 0.000 0.295 57 R C -1.322 175.273 176.300 0.491 0.000 1.138 57 R CA -0.321 55.980 56.100 0.335 0.000 0.936 57 R CB 0.551 31.009 30.300 0.263 0.000 1.182 57 R HN 0.806 nan 8.270 nan 0.000 0.459 58 F N 0.520 120.628 119.950 0.264 0.000 2.629 58 F HA 0.826 5.355 4.527 0.002 0.000 0.316 58 F C -1.109 174.623 175.800 -0.114 0.000 1.081 58 F CA -1.112 56.971 58.000 0.139 0.000 0.954 58 F CB 2.021 41.115 39.000 0.157 0.000 1.337 58 F HN 0.359 nan 8.300 nan 0.000 0.474 59 K N 1.560 121.819 120.400 -0.235 0.000 2.610 59 K HA 0.296 4.617 4.320 0.002 0.000 0.267 59 K C -2.068 174.176 176.600 -0.593 0.000 0.943 59 K CA -0.923 55.017 56.287 -0.578 0.000 0.862 59 K CB 1.991 33.875 32.500 -1.027 0.000 1.376 59 K HN 0.962 nan 8.250 nan 0.000 0.412 60 K N 2.496 122.465 120.400 -0.718 0.000 2.123 60 K HA 0.582 4.903 4.320 0.002 0.000 0.259 60 K C -1.247 174.776 176.600 -0.963 0.000 0.960 60 K CA -0.526 55.319 56.287 -0.737 0.000 0.872 60 K CB 0.907 32.879 32.500 -0.880 0.000 1.079 60 K HN 0.233 nan 8.250 nan 0.000 0.440 61 F N -0.192 119.646 119.950 -0.187 0.000 2.629 61 F HA 0.474 5.002 4.527 0.001 0.000 0.316 61 F C 0.788 176.625 175.800 0.063 0.000 1.081 61 F CA -1.024 56.945 58.000 -0.051 0.000 0.954 61 F CB 1.968 40.966 39.000 -0.004 0.000 1.337 61 F HN 0.715 nan 8.300 nan 0.000 0.474 62 A N -0.325 122.661 122.820 0.277 0.000 2.123 62 A HA 0.245 4.566 4.320 0.002 0.000 0.214 62 A C 0.556 178.369 177.584 0.382 0.000 1.152 62 A CA 1.233 53.414 52.037 0.241 0.000 0.728 62 A CB -0.741 18.342 19.000 0.138 0.000 0.814 62 A HN 0.692 nan 8.150 nan 0.000 0.464 63 T N -4.189 110.558 114.554 0.322 0.000 2.909 63 T HA 0.494 4.845 4.350 0.002 0.000 0.299 63 T C 0.254 174.763 174.700 -0.318 0.000 1.073 63 T CA -0.045 62.089 62.100 0.057 0.000 0.999 63 T CB 1.951 70.823 68.868 0.006 0.000 1.098 63 T HN 0.177 nan 8.240 nan 0.000 0.477 64 E N 0.547 120.133 120.200 -1.023 0.000 2.150 64 E HA -0.172 4.179 4.350 0.002 0.000 0.193 64 E C 1.435 177.903 176.600 -0.219 0.000 0.985 64 E CA 1.411 57.284 56.400 -0.878 0.000 0.814 64 E CB -0.072 29.062 29.700 -0.944 0.000 0.752 64 E HN 0.785 nan 8.360 nan 0.000 0.466 65 D N 0.539 120.835 120.400 -0.173 0.000 2.117 65 D HA -0.222 4.419 4.640 0.002 0.000 0.197 65 D C 1.825 178.076 176.300 -0.081 0.000 0.987 65 D CA 1.368 55.329 54.000 -0.065 0.000 0.829 65 D CB -0.086 40.668 40.800 -0.077 0.000 0.961 65 D HN 0.287 nan 8.370 nan 0.000 0.460 66 E N -0.792 119.315 120.200 -0.155 0.000 2.153 66 E HA -0.147 4.204 4.350 0.002 0.000 0.194 66 E C 1.951 178.170 176.600 -0.635 0.000 0.988 66 E CA 0.850 57.069 56.400 -0.302 0.000 0.811 66 E CB -0.113 29.477 29.700 -0.184 0.000 0.746 66 E HN 0.373 nan 8.360 nan 0.000 0.466 67 A N 0.350 122.933 122.820 -0.395 0.000 1.841 67 A HA -0.172 4.149 4.320 0.002 0.000 0.214 67 A C 1.754 179.235 177.584 -0.173 0.000 1.195 67 A CA 1.265 53.115 52.037 -0.311 0.000 0.611 67 A CB -1.197 17.793 19.000 -0.018 0.000 0.835 67 A HN 0.449 nan 8.150 nan 0.000 0.443 68 W N -0.147 121.088 121.300 -0.109 0.000 2.392 68 W HA -0.021 4.640 4.660 0.002 0.000 0.279 68 W C 2.678 179.166 176.519 -0.051 0.000 1.225 68 W CA 1.338 58.654 57.345 -0.048 0.000 1.233 68 W CB -0.127 29.291 29.460 -0.070 0.000 1.122 68 W HN 0.422 nan 8.180 nan 0.000 0.561 69 A N -0.480 122.391 122.820 0.085 0.000 1.978 69 A HA -0.233 4.088 4.320 0.002 0.000 0.220 69 A C 1.757 179.349 177.584 0.014 0.000 1.170 69 A CA 1.571 53.617 52.037 0.016 0.000 0.636 69 A CB -1.134 17.826 19.000 -0.066 0.000 0.810 69 A HN 0.399 nan 8.150 nan 0.000 0.448 70 F N 0.173 120.017 119.950 -0.176 0.000 2.128 70 F HA -0.091 4.437 4.527 0.001 0.000 0.295 70 F C 2.234 178.040 175.800 0.010 0.000 1.100 70 F CA 1.792 59.743 58.000 -0.081 0.000 1.260 70 F CB -0.105 38.846 39.000 -0.081 0.000 1.009 70 F HN 0.021 nan 8.300 nan 0.000 0.476 71 V N 1.096 121.164 119.914 0.257 0.000 2.343 71 V HA -0.162 3.959 4.120 0.002 0.000 0.247 71 V C 0.633 176.785 176.094 0.098 0.000 1.051 71 V CA 2.170 64.567 62.300 0.161 0.000 1.036 71 V CB -0.774 31.049 31.823 -0.000 0.000 0.654 71 V HN 0.524 nan 8.190 nan 0.000 0.451 72 R N 0.000 120.578 120.500 0.131 0.000 0.000 72 R HA 0.000 4.341 4.340 0.002 0.000 0.000 72 R CA 0.000 56.160 56.100 0.100 0.000 0.000 72 R CB 0.000 30.382 30.300 0.137 0.000 0.000 72 R HN 0.000 nan 8.270 nan 0.000 0.000