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 3bdu_1_E DATA FIRST_RESID 2 DATA SEQUENCE SSNYVLHTND GRTIVAEGKP KVDDETGXIS YTDAYGQQQQ INRDNVKEXA DATA SEQUENCE KGK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.644 174.600 0.073 0.000 1.055 2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 2 S CB 0.000 63.245 63.200 0.075 0.000 0.593 3 S N 1.496 117.242 115.700 0.078 0.000 2.552 3 S HA 0.261 4.731 4.470 0.000 0.000 0.289 3 S C 0.268 174.933 174.600 0.109 0.000 1.304 3 S CA -0.115 58.113 58.200 0.047 0.000 1.063 3 S CB -0.583 62.606 63.200 -0.018 0.000 0.848 3 S HN 0.608 nan 8.310 nan 0.000 0.499 4 N N 2.373 121.105 118.700 0.053 0.000 2.444 4 N HA 0.305 5.045 4.740 0.000 0.000 0.255 4 N C -1.059 174.495 175.510 0.073 0.000 1.255 4 N CA 0.323 53.431 53.050 0.098 0.000 0.933 4 N CB 0.115 38.617 38.487 0.026 0.000 1.143 4 N HN 0.638 nan 8.380 nan 0.000 0.453 5 Y N -0.939 119.338 120.300 -0.039 0.000 2.562 5 Y HA 0.543 5.093 4.550 0.000 0.000 0.343 5 Y C -0.276 175.566 175.900 -0.095 0.000 1.025 5 Y CA -0.998 57.068 58.100 -0.057 0.000 1.082 5 Y CB 1.643 40.065 38.460 -0.064 0.000 1.264 5 Y HN 0.049 nan 8.280 nan 0.000 0.478 6 V N 4.134 124.057 119.914 0.015 0.000 2.444 6 V HA 0.407 4.527 4.120 0.000 0.000 0.294 6 V C -0.861 175.127 176.094 -0.176 0.000 1.022 6 V CA -0.739 61.495 62.300 -0.111 0.000 0.850 6 V CB 1.334 33.083 31.823 -0.122 0.000 0.992 6 V HN 0.455 nan 8.190 nan 0.000 0.426 7 L N 4.587 125.639 121.223 -0.284 0.000 2.331 7 L HA 0.632 4.972 4.340 0.000 0.000 0.275 7 L C -0.554 176.061 176.870 -0.425 0.000 1.022 7 L CA -0.372 54.311 54.840 -0.262 0.000 0.812 7 L CB 1.417 43.320 42.059 -0.260 0.000 1.257 7 L HN 0.609 nan 8.230 nan 0.000 0.435 8 H N -0.681 118.368 119.070 -0.035 0.000 2.547 8 H HA 0.561 5.117 4.556 -0.000 0.000 0.342 8 H C -0.148 175.169 175.328 -0.018 0.000 1.048 8 H CA -0.656 55.380 56.048 -0.020 0.000 1.204 8 H CB 1.560 31.314 29.762 -0.012 0.000 1.493 8 H HN 0.692 nan 8.280 nan 0.000 0.511 9 T N -0.521 114.076 114.554 0.070 0.000 2.912 9 T HA 0.152 4.502 4.350 0.000 0.000 0.280 9 T C 1.089 175.821 174.700 0.053 0.000 0.989 9 T CA -0.968 61.159 62.100 0.045 0.000 0.995 9 T CB 0.999 69.884 68.868 0.028 0.000 1.077 9 T HN 0.515 nan 8.240 nan 0.000 0.531 10 N N 0.266 118.988 118.700 0.037 0.000 2.512 10 N HA -0.063 4.677 4.740 0.000 0.000 0.183 10 N C 0.957 176.484 175.510 0.029 0.000 1.073 10 N CA 0.682 53.750 53.050 0.031 0.000 0.911 10 N CB -0.216 38.285 38.487 0.023 0.000 0.964 10 N HN 0.757 nan 8.380 nan 0.000 0.447 11 D N -0.274 120.145 120.400 0.032 0.000 2.349 11 D HA 0.045 4.685 4.640 0.000 0.000 0.224 11 D C 1.147 177.467 176.300 0.033 0.000 1.029 11 D CA 0.633 54.651 54.000 0.029 0.000 0.879 11 D CB -0.080 40.737 40.800 0.029 0.000 0.906 11 D HN 0.294 nan 8.370 nan 0.000 0.528 12 G N 0.377 109.203 108.800 0.042 0.000 2.175 12 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 12 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 12 G C 0.399 175.334 174.900 0.060 0.000 0.982 12 G CA 0.009 45.139 45.100 0.050 0.000 0.641 12 G HN 0.382 nan 8.290 nan 0.000 0.527 13 R N 0.218 120.748 120.500 0.050 0.000 2.500 13 R HA 0.575 4.915 4.340 0.000 0.000 0.275 13 R C -0.355 175.954 176.300 0.015 0.000 1.051 13 R CA 0.127 56.249 56.100 0.036 0.000 1.088 13 R CB 0.809 31.126 30.300 0.029 0.000 1.063 13 R HN 0.122 nan 8.270 nan 0.000 0.511 14 T N 3.321 117.865 114.554 -0.017 0.000 2.786 14 T HA 0.480 4.830 4.350 0.000 0.000 0.283 14 T C -0.213 174.419 174.700 -0.114 0.000 0.992 14 T CA -0.467 61.550 62.100 -0.137 0.000 0.954 14 T CB 0.596 69.418 68.868 -0.077 0.000 0.934 14 T HN 0.314 nan 8.240 nan 0.000 0.440 15 I N 3.367 123.833 120.570 -0.172 0.000 2.509 15 I HA 0.498 4.668 4.170 0.000 0.000 0.293 15 I C -0.073 175.971 176.117 -0.122 0.000 1.020 15 I CA -1.446 59.796 61.300 -0.096 0.000 1.088 15 I CB 2.118 40.068 38.000 -0.083 0.000 1.267 15 I HN 0.349 nan 8.210 nan 0.000 0.430 16 V N 2.780 122.667 119.914 -0.044 0.000 2.394 16 V HA 0.890 5.010 4.120 0.000 0.000 0.282 16 V C 0.124 176.241 176.094 0.039 0.000 1.031 16 V CA -0.363 61.917 62.300 -0.032 0.000 0.881 16 V CB 1.052 32.852 31.823 -0.040 0.000 0.982 16 V HN 0.790 nan 8.190 nan 0.000 0.451 17 A N 3.103 125.951 122.820 0.046 0.000 2.340 17 A HA 0.649 4.969 4.320 0.000 0.000 0.331 17 A C 0.666 178.328 177.584 0.131 0.000 1.140 17 A CA -0.626 51.502 52.037 0.152 0.000 0.801 17 A CB 1.176 20.218 19.000 0.070 0.000 1.234 17 A HN 0.922 nan 8.150 nan 0.000 0.469 18 E N 1.012 121.287 120.200 0.125 0.000 2.152 18 E HA 0.059 4.409 4.350 0.000 0.000 0.192 18 E C 1.018 177.684 176.600 0.110 0.000 0.983 18 E CA 1.018 57.471 56.400 0.088 0.000 0.818 18 E CB 0.181 29.916 29.700 0.058 0.000 0.758 18 E HN 0.766 nan 8.360 nan 0.000 0.467 19 G N 0.444 109.303 108.800 0.098 0.000 3.022 19 G HA2 0.298 4.258 3.960 0.000 0.000 0.284 19 G HA3 0.298 4.258 3.960 0.000 0.000 0.284 19 G C -1.348 173.466 174.900 -0.144 0.000 1.375 19 G CA -0.829 44.309 45.100 0.063 0.000 0.902 19 G HN -0.091 nan 8.290 nan 0.000 0.538 20 K N 0.989 121.149 120.400 -0.400 0.000 2.412 20 K HA 0.270 4.590 4.320 0.000 0.000 0.284 20 K C -2.202 174.111 176.600 -0.479 0.000 1.046 20 K CA -0.860 54.822 56.287 -1.008 0.000 0.999 20 K CB 0.433 32.498 32.500 -0.724 0.000 0.941 20 K HN 0.025 nan 8.250 nan 0.000 0.474 21 P HA 0.100 nan 4.420 nan 0.000 0.271 21 P C -1.289 175.932 177.300 -0.133 0.000 1.216 21 P CA 0.004 63.008 63.100 -0.161 0.000 0.771 21 P CB 0.732 32.325 31.700 -0.179 0.000 0.864 22 K N 1.106 121.476 120.400 -0.050 0.000 2.469 22 K HA 0.426 4.746 4.320 0.000 0.000 0.254 22 K C -1.016 175.580 176.600 -0.006 0.000 0.939 22 K CA -1.129 55.135 56.287 -0.039 0.000 0.812 22 K CB 2.099 34.574 32.500 -0.043 0.000 1.301 22 K HN 0.043 nan 8.250 nan 0.000 0.433 23 V N 2.009 121.919 119.914 -0.006 0.000 2.599 23 V HA -0.060 4.060 4.120 0.000 0.000 0.300 23 V C 0.137 176.233 176.094 0.003 0.000 1.034 23 V CA 0.235 62.538 62.300 0.004 0.000 1.115 23 V CB 0.549 32.373 31.823 0.002 0.000 0.934 23 V HN 0.685 nan 8.190 nan 0.000 0.485 24 D N 3.388 123.792 120.400 0.007 0.000 2.313 24 D HA 0.152 4.792 4.640 0.000 0.000 0.239 24 D C 0.643 176.943 176.300 0.001 0.000 1.142 24 D CA -0.382 53.619 54.000 0.002 0.000 0.847 24 D CB 1.511 42.313 40.800 0.002 0.000 1.082 24 D HN 0.556 nan 8.370 nan 0.000 0.480 25 D N 2.124 122.523 120.400 -0.001 0.000 2.221 25 D HA -0.197 4.443 4.640 0.000 0.000 0.204 25 D C 1.481 177.781 176.300 -0.000 0.000 0.982 25 D CA 1.091 55.091 54.000 -0.000 0.000 0.857 25 D CB 0.187 40.987 40.800 -0.001 0.000 0.934 25 D HN 0.727 nan 8.370 nan 0.000 0.475 26 E N -0.319 119.880 120.200 -0.002 0.000 2.489 26 E HA -0.020 4.330 4.350 0.000 0.000 0.193 26 E C 1.105 177.704 176.600 -0.001 0.000 1.057 26 E CA 0.891 57.289 56.400 -0.002 0.000 0.866 26 E CB 0.067 29.765 29.700 -0.004 0.000 0.916 26 E HN 0.342 nan 8.360 nan 0.000 0.500 27 T N -3.456 111.098 114.554 0.001 0.000 2.964 27 T HA 0.425 4.775 4.350 0.000 0.000 0.250 27 T C 1.043 175.746 174.700 0.006 0.000 0.982 27 T CA 0.266 62.367 62.100 0.002 0.000 0.959 27 T CB 0.651 69.520 68.868 0.003 0.000 1.141 27 T HN 0.407 nan 8.240 nan 0.000 0.494 31 S N 5.771 121.540 115.700 0.115 0.000 2.525 31 S HA 0.897 5.367 4.470 0.000 0.000 0.290 31 S C -1.065 173.651 174.600 0.193 0.000 1.152 31 S CA -0.143 58.122 58.200 0.108 0.000 1.072 31 S CB 0.966 64.180 63.200 0.022 0.000 1.027 31 S HN 0.539 nan 8.310 nan 0.000 0.500 32 Y N -0.095 120.185 120.300 -0.032 0.000 2.788 32 Y HA 0.672 5.222 4.550 -0.000 0.000 0.335 32 Y C -1.153 174.737 175.900 -0.017 0.000 1.287 32 Y CA -1.117 56.961 58.100 -0.037 0.000 1.068 32 Y CB 0.689 39.123 38.460 -0.044 0.000 1.340 32 Y HN 0.389 nan 8.280 nan 0.000 0.449 33 T N 2.525 117.083 114.554 0.007 0.000 2.812 33 T HA 0.384 4.734 4.350 0.000 0.000 0.282 33 T C -1.025 173.728 174.700 0.089 0.000 0.990 33 T CA -0.674 61.385 62.100 -0.069 0.000 0.960 33 T CB 0.936 69.796 68.868 -0.013 0.000 0.948 33 T HN 0.762 nan 8.240 nan 0.000 0.438 34 D N 2.070 122.497 120.400 0.045 0.000 2.414 34 D HA 0.377 5.017 4.640 0.000 0.000 0.251 34 D C 1.515 177.851 176.300 0.060 0.000 1.252 34 D CA -0.589 53.506 54.000 0.158 0.000 0.999 34 D CB 0.341 41.255 40.800 0.191 0.000 1.093 34 D HN 0.419 nan 8.370 nan 0.000 0.515 35 A N -0.674 122.126 122.820 -0.033 0.000 2.024 35 A HA -0.183 4.137 4.320 0.000 0.000 0.220 35 A C 1.690 179.124 177.584 -0.251 0.000 1.164 35 A CA 1.094 53.015 52.037 -0.194 0.000 0.643 35 A CB -1.112 17.674 19.000 -0.357 0.000 0.806 35 A HN 0.608 nan 8.150 nan 0.000 0.451 36 Y N -1.043 119.272 120.300 0.024 0.000 2.490 36 Y HA 0.327 4.877 4.550 -0.000 0.000 0.281 36 Y C 1.930 177.831 175.900 0.002 0.000 1.174 36 Y CA 0.227 58.333 58.100 0.011 0.000 1.295 36 Y CB -0.141 38.324 38.460 0.007 0.000 1.062 36 Y HN 0.441 nan 8.280 nan 0.000 0.522 37 G N 0.103 108.965 108.800 0.103 0.000 2.176 37 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 37 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 37 G C 0.238 175.158 174.900 0.033 0.000 0.979 37 G CA 0.069 45.203 45.100 0.056 0.000 0.641 37 G HN 0.392 nan 8.290 nan 0.000 0.530 38 Q N 0.684 120.511 119.800 0.044 0.000 2.286 38 Q HA 0.444 4.784 4.340 0.000 0.000 0.257 38 Q C 0.310 176.258 176.000 -0.087 0.000 0.941 38 Q CA -0.329 55.469 55.803 -0.010 0.000 0.912 38 Q CB 0.337 29.078 28.738 0.004 0.000 1.192 38 Q HN 0.555 nan 8.270 nan 0.000 0.410 39 Q N 3.172 122.909 119.800 -0.105 0.000 2.293 39 Q HA 0.139 4.479 4.340 0.000 0.000 0.263 39 Q C -0.624 175.231 176.000 -0.242 0.000 1.002 39 Q CA 0.180 55.880 55.803 -0.172 0.000 0.910 39 Q CB 0.994 29.667 28.738 -0.109 0.000 1.185 39 Q HN 0.505 nan 8.270 nan 0.000 0.401 40 Q N 1.592 121.113 119.800 -0.464 0.000 2.496 40 Q HA 0.480 4.820 4.340 0.000 0.000 0.286 40 Q C -0.787 174.968 176.000 -0.407 0.000 1.103 40 Q CA -0.842 54.680 55.803 -0.468 0.000 0.813 40 Q CB 2.434 30.796 28.738 -0.626 0.000 1.444 40 Q HN 0.519 nan 8.270 nan 0.000 0.443 41 Q N 0.828 120.546 119.800 -0.137 0.000 2.345 41 Q HA 0.642 4.982 4.340 0.000 0.000 0.275 41 Q C -1.208 174.861 176.000 0.116 0.000 1.063 41 Q CA -0.554 55.264 55.803 0.025 0.000 0.819 41 Q CB 3.223 31.961 28.738 0.001 0.000 1.356 41 Q HN 0.628 nan 8.270 nan 0.000 0.418 42 I N 1.332 122.003 120.570 0.168 0.000 2.686 42 I HA 0.317 4.487 4.170 0.000 0.000 0.295 42 I C -0.884 175.278 176.117 0.074 0.000 1.114 42 I CA -0.732 60.645 61.300 0.127 0.000 1.038 42 I CB 1.996 40.090 38.000 0.157 0.000 1.238 42 I HN 0.573 nan 8.210 nan 0.000 0.420 43 N N 5.823 124.554 118.700 0.051 0.000 2.454 43 N HA 0.024 4.764 4.740 0.000 0.000 0.260 43 N C 0.886 176.413 175.510 0.029 0.000 1.218 43 N CA 0.499 53.569 53.050 0.034 0.000 0.904 43 N CB 1.099 39.602 38.487 0.027 0.000 1.065 43 N HN 0.709 nan 8.380 nan 0.000 0.462 44 R N 2.801 123.315 120.500 0.023 0.000 2.159 44 R HA -0.119 4.221 4.340 0.000 0.000 0.237 44 R C 0.256 176.565 176.300 0.015 0.000 1.131 44 R CA 1.393 57.503 56.100 0.016 0.000 0.982 44 R CB 0.157 30.465 30.300 0.013 0.000 0.868 44 R HN 0.588 nan 8.270 nan 0.000 0.453 45 D N -0.515 119.895 120.400 0.016 0.000 2.348 45 D HA -0.131 4.509 4.640 0.000 0.000 0.216 45 D C 0.873 177.183 176.300 0.017 0.000 0.970 45 D CA 0.834 54.843 54.000 0.015 0.000 0.889 45 D CB -0.171 40.637 40.800 0.014 0.000 0.912 45 D HN 0.470 nan 8.370 nan 0.000 0.524 46 N N 0.171 118.883 118.700 0.020 0.000 2.236 46 N HA 0.001 4.741 4.740 0.000 0.000 0.196 46 N C -0.568 174.955 175.510 0.022 0.000 1.114 46 N CA -0.040 53.024 53.050 0.023 0.000 0.859 46 N CB 0.903 39.406 38.487 0.027 0.000 0.982 46 N HN -0.183 nan 8.380 nan 0.000 0.493 47 V N 1.879 121.804 119.914 0.018 0.000 2.370 47 V HA 0.144 4.264 4.120 0.000 0.000 0.279 47 V C 1.039 177.148 176.094 0.025 0.000 1.029 47 V CA -0.384 61.925 62.300 0.015 0.000 0.870 47 V CB 1.518 33.341 31.823 -0.001 0.000 0.984 47 V HN 0.148 nan 8.190 nan 0.000 0.451 48 K N 3.804 124.228 120.400 0.041 0.000 2.128 48 K HA 0.124 4.444 4.320 0.000 0.000 0.202 48 K C 0.538 177.164 176.600 0.043 0.000 1.050 48 K CA 1.006 57.316 56.287 0.039 0.000 0.966 48 K CB 0.498 33.024 32.500 0.043 0.000 0.759 48 K HN 0.937 nan 8.250 nan 0.000 0.454 52 K N 1.414 121.569 120.400 -0.408 0.000 2.316 52 K HA 0.488 4.808 4.320 0.000 0.000 0.289 52 K C 0.731 177.034 176.600 -0.495 0.000 1.070 52 K CA 1.159 56.861 56.287 -0.974 0.000 0.928 52 K CB 0.256 32.317 32.500 -0.732 0.000 1.039 52 K HN 2.437 nan 8.250 nan 0.000 0.480 53 G N 2.718 111.253 108.800 -0.442 0.000 2.796 53 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 53 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 53 G C -0.873 173.948 174.900 -0.131 0.000 1.381 53 G CA 0.141 45.114 45.100 -0.212 0.000 0.867 53 G HN 0.766 nan 8.290 nan 0.000 0.552 54 K N 0.000 120.352 120.400 -0.080 0.000 0.000 54 K HA 0.000 4.320 4.320 0.000 0.000 0.000 54 K CA 0.000 56.260 56.287 -0.044 0.000 0.000 54 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000