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_D DATA FIRST_RESID 2 DATA SEQUENCE SSNYVLHTND GRTIVAEGKP KVDDETGXIS YTDAYGQQQQ INRDNVKEXA DATA SEQUENCE KG 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 0.000 174.618 174.600 0.031 0.000 1.055 2 S CA 0.000 58.223 58.200 0.039 0.000 1.107 2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 3 S N 1.943 117.659 115.700 0.028 0.000 2.601 3 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 3 S C -0.054 174.540 174.600 -0.011 0.000 1.305 3 S CA -0.277 57.903 58.200 -0.034 0.000 1.022 3 S CB 0.325 63.456 63.200 -0.114 0.000 0.940 3 S HN 0.526 nan 8.310 nan 0.000 0.525 4 N N 1.497 120.157 118.700 -0.066 0.000 2.476 4 N HA 0.395 5.135 4.740 -0.000 0.000 0.275 4 N C -1.358 174.072 175.510 -0.133 0.000 1.190 4 N CA -0.021 53.026 53.050 -0.004 0.000 0.977 4 N CB 0.466 38.942 38.487 -0.017 0.000 1.200 4 N HN 0.601 nan 8.380 nan 0.000 0.515 5 Y N -0.895 119.385 120.300 -0.033 0.000 2.536 5 Y HA 0.479 5.029 4.550 -0.000 0.000 0.347 5 Y C -0.242 175.612 175.900 -0.077 0.000 1.000 5 Y CA -0.897 57.177 58.100 -0.044 0.000 1.051 5 Y CB 1.831 40.263 38.460 -0.046 0.000 1.259 5 Y HN 0.039 nan 8.280 nan 0.000 0.468 6 V N 4.250 124.209 119.914 0.074 0.000 2.444 6 V HA 0.372 4.492 4.120 -0.000 0.000 0.294 6 V C -0.977 175.083 176.094 -0.057 0.000 1.022 6 V CA -0.734 61.538 62.300 -0.047 0.000 0.850 6 V CB 1.323 33.107 31.823 -0.064 0.000 0.992 6 V HN 0.434 nan 8.190 nan 0.000 0.426 7 L N 5.071 126.187 121.223 -0.179 0.000 2.295 7 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 7 L C -0.353 176.383 176.870 -0.224 0.000 1.035 7 L CA -0.233 54.520 54.840 -0.144 0.000 0.806 7 L CB 0.936 42.851 42.059 -0.240 0.000 1.214 7 L HN 0.578 nan 8.230 nan 0.000 0.426 8 H N 0.182 119.225 119.070 -0.045 0.000 2.541 8 H HA 0.524 5.080 4.556 -0.000 0.000 0.316 8 H C 0.179 175.491 175.328 -0.025 0.000 1.043 8 H CA -0.545 55.486 56.048 -0.029 0.000 1.232 8 H CB 1.027 30.778 29.762 -0.018 0.000 1.406 8 H HN 0.669 nan 8.280 nan 0.000 0.469 9 T N -0.580 114.004 114.554 0.050 0.000 2.912 9 T HA 0.165 4.515 4.350 -0.000 0.000 0.280 9 T C 1.229 175.955 174.700 0.043 0.000 0.989 9 T CA -0.898 61.223 62.100 0.034 0.000 0.995 9 T CB 1.059 69.936 68.868 0.014 0.000 1.077 9 T HN 0.653 nan 8.240 nan 0.000 0.531 10 N N 0.832 119.551 118.700 0.032 0.000 2.149 10 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 10 N C 0.667 176.192 175.510 0.027 0.000 1.019 10 N CA 1.276 54.343 53.050 0.028 0.000 0.857 10 N CB -0.174 38.326 38.487 0.022 0.000 0.997 10 N HN 0.807 nan 8.380 nan 0.000 0.426 11 D N -0.332 120.084 120.400 0.025 0.000 2.413 11 D HA 0.114 4.754 4.640 -0.000 0.000 0.237 11 D C 0.972 177.286 176.300 0.025 0.000 1.171 11 D CA -0.111 53.903 54.000 0.023 0.000 0.839 11 D CB -0.373 40.439 40.800 0.021 0.000 0.950 11 D HN 0.227 nan 8.370 nan 0.000 0.499 12 G N 0.437 109.256 108.800 0.032 0.000 2.153 12 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.252 12 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.252 12 G C 0.230 175.145 174.900 0.025 0.000 0.994 12 G CA -0.083 45.040 45.100 0.038 0.000 0.698 12 G HN 0.485 nan 8.290 nan 0.000 0.521 13 R N -0.107 120.399 120.500 0.010 0.000 2.459 13 R HA 0.524 4.864 4.340 -0.000 0.000 0.281 13 R C -0.350 175.900 176.300 -0.083 0.000 1.050 13 R CA 0.038 56.127 56.100 -0.019 0.000 1.055 13 R CB 0.842 31.138 30.300 -0.008 0.000 1.045 13 R HN 0.105 nan 8.270 nan 0.000 0.495 14 T N 4.106 118.586 114.554 -0.124 0.000 2.963 14 T HA 0.377 4.727 4.350 -0.000 0.000 0.343 14 T C -0.055 174.533 174.700 -0.186 0.000 1.146 14 T CA -0.439 61.502 62.100 -0.266 0.000 1.016 14 T CB 0.119 68.848 68.868 -0.232 0.000 1.046 14 T HN 0.323 nan 8.240 nan 0.000 0.496 15 I N 3.108 123.558 120.570 -0.200 0.000 2.336 15 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 15 I C 0.136 176.160 176.117 -0.155 0.000 0.991 15 I CA -1.056 60.160 61.300 -0.140 0.000 1.227 15 I CB 1.579 39.498 38.000 -0.135 0.000 1.366 15 I HN 0.191 nan 8.210 nan 0.000 0.466 16 V N 5.904 125.761 119.914 -0.094 0.000 2.461 16 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 16 V C 0.545 176.631 176.094 -0.014 0.000 1.047 16 V CA -0.344 61.915 62.300 -0.068 0.000 0.955 16 V CB 1.114 32.894 31.823 -0.073 0.000 0.988 16 V HN 0.846 nan 8.190 nan 0.000 0.471 17 A N 4.149 126.977 122.820 0.013 0.000 2.318 17 A HA 0.626 4.946 4.320 -0.000 0.000 0.324 17 A C -0.035 177.625 177.584 0.127 0.000 1.170 17 A CA -0.678 51.423 52.037 0.107 0.000 0.810 17 A CB 0.630 19.650 19.000 0.033 0.000 1.198 17 A HN 0.839 nan 8.150 nan 0.000 0.484 18 E N 1.614 121.888 120.200 0.123 0.000 1.924 18 E HA 0.461 4.811 4.350 -0.000 0.000 0.261 18 E C 0.357 177.025 176.600 0.114 0.000 1.088 18 E CA 0.384 56.839 56.400 0.092 0.000 0.909 18 E CB 0.463 30.196 29.700 0.054 0.000 1.112 18 E HN 1.218 nan 8.360 nan 0.000 0.425 19 G N 2.355 111.257 108.800 0.169 0.000 2.459 19 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.685 19 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.685 19 G C -0.877 174.070 174.900 0.079 0.000 1.303 19 G CA -1.108 44.084 45.100 0.153 0.000 0.907 19 G HN 0.350 nan 8.290 nan 0.000 0.632 20 K N 1.155 121.487 120.400 -0.112 0.000 2.383 20 K HA 0.418 4.738 4.320 -0.000 0.000 0.286 20 K C -2.015 174.381 176.600 -0.339 0.000 1.051 20 K CA -1.121 54.780 56.287 -0.644 0.000 0.974 20 K CB 0.389 32.579 32.500 -0.517 0.000 0.968 20 K HN 0.211 nan 8.250 nan 0.000 0.475 21 P HA 0.100 nan 4.420 nan 0.000 0.271 21 P C -1.319 175.915 177.300 -0.111 0.000 1.218 21 P CA -0.035 62.993 63.100 -0.120 0.000 0.780 21 P CB 0.710 32.332 31.700 -0.130 0.000 0.901 22 K N 0.682 121.062 120.400 -0.033 0.000 2.527 22 K HA 0.427 4.747 4.320 -0.000 0.000 0.260 22 K C -1.129 175.469 176.600 -0.003 0.000 0.937 22 K CA -1.073 55.194 56.287 -0.032 0.000 0.826 22 K CB 1.950 34.430 32.500 -0.034 0.000 1.359 22 K HN 0.034 nan 8.250 nan 0.000 0.434 23 V N 1.617 121.527 119.914 -0.006 0.000 2.740 23 V HA -0.025 4.095 4.120 -0.000 0.000 0.303 23 V C 0.025 176.120 176.094 0.002 0.000 1.054 23 V CA 0.160 62.461 62.300 0.003 0.000 1.106 23 V CB 0.672 32.494 31.823 -0.001 0.000 0.957 23 V HN 0.698 nan 8.190 nan 0.000 0.486 24 D N 2.978 123.381 120.400 0.006 0.000 2.373 24 D HA 0.167 4.807 4.640 -0.000 0.000 0.227 24 D C 0.733 177.034 176.300 0.001 0.000 1.091 24 D CA -0.438 53.562 54.000 0.001 0.000 0.840 24 D CB 1.307 42.107 40.800 0.001 0.000 1.060 24 D HN 0.509 nan 8.370 nan 0.000 0.502 25 D N 2.845 123.245 120.400 -0.001 0.000 2.221 25 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 25 D C 1.107 177.407 176.300 -0.000 0.000 0.982 25 D CA 0.910 54.910 54.000 -0.001 0.000 0.857 25 D CB 0.455 41.254 40.800 -0.001 0.000 0.934 25 D HN 0.671 nan 8.370 nan 0.000 0.475 26 E N -0.372 119.827 120.200 -0.001 0.000 2.208 26 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 26 E C 1.919 178.518 176.600 -0.001 0.000 0.988 26 E CA 1.231 57.630 56.400 -0.002 0.000 0.828 26 E CB 0.188 29.886 29.700 -0.004 0.000 0.763 26 E HN 0.366 nan 8.360 nan 0.000 0.478 27 T N -3.174 111.380 114.554 0.000 0.000 2.955 27 T HA 0.381 4.731 4.350 -0.000 0.000 0.251 27 T C 0.953 175.656 174.700 0.005 0.000 1.002 27 T CA 0.291 62.392 62.100 0.002 0.000 0.970 27 T CB 0.907 69.776 68.868 0.002 0.000 1.091 27 T HN 0.256 nan 8.240 nan 0.000 0.495 31 S N 6.573 122.334 115.700 0.103 0.000 2.541 31 S HA 0.898 5.368 4.470 -0.000 0.000 0.283 31 S C -1.020 173.688 174.600 0.180 0.000 1.196 31 S CA -0.079 58.174 58.200 0.087 0.000 1.062 31 S CB 0.922 64.133 63.200 0.019 0.000 1.009 31 S HN 0.546 nan 8.310 nan 0.000 0.502 32 Y N -0.186 120.100 120.300 -0.024 0.000 2.713 32 Y HA 0.612 5.162 4.550 -0.000 0.000 0.335 32 Y C -1.160 174.735 175.900 -0.010 0.000 1.222 32 Y CA -1.083 57.002 58.100 -0.025 0.000 1.061 32 Y CB 0.676 39.118 38.460 -0.031 0.000 1.314 32 Y HN 0.376 nan 8.280 nan 0.000 0.453 33 T N 2.740 117.330 114.554 0.061 0.000 2.792 33 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 33 T C -0.918 173.856 174.700 0.122 0.000 0.990 33 T CA -0.595 61.492 62.100 -0.022 0.000 0.960 33 T CB 0.862 69.739 68.868 0.015 0.000 0.939 33 T HN 0.752 nan 8.240 nan 0.000 0.439 34 D N 2.003 122.437 120.400 0.056 0.000 2.433 34 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 34 D C 1.465 177.759 176.300 -0.010 0.000 1.226 34 D CA -0.691 53.380 54.000 0.119 0.000 1.015 34 D CB 0.318 41.194 40.800 0.126 0.000 1.091 34 D HN 0.407 nan 8.370 nan 0.000 0.527 35 A N -1.053 121.668 122.820 -0.164 0.000 2.125 35 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 35 A C 1.114 178.518 177.584 -0.301 0.000 1.156 35 A CA 0.939 52.804 52.037 -0.287 0.000 0.671 35 A CB -0.988 17.744 19.000 -0.448 0.000 0.794 35 A HN 0.576 nan 8.150 nan 0.000 0.459 36 Y N -1.099 119.217 120.300 0.027 0.000 2.493 36 Y HA 0.393 4.943 4.550 -0.000 0.000 0.275 36 Y C 1.795 177.698 175.900 0.005 0.000 1.183 36 Y CA -0.340 57.768 58.100 0.013 0.000 1.258 36 Y CB -0.342 38.123 38.460 0.008 0.000 1.108 36 Y HN 0.374 nan 8.280 nan 0.000 0.521 37 G N 0.370 109.228 108.800 0.096 0.000 2.184 37 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 37 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 37 G C 0.305 175.227 174.900 0.038 0.000 0.975 37 G CA 0.279 45.413 45.100 0.057 0.000 0.642 37 G HN 0.437 nan 8.290 nan 0.000 0.536 38 Q N 0.583 120.414 119.800 0.052 0.000 2.286 38 Q HA 0.466 4.806 4.340 -0.000 0.000 0.257 38 Q C 0.363 176.317 176.000 -0.078 0.000 0.941 38 Q CA -0.357 55.448 55.803 0.004 0.000 0.912 38 Q CB 0.330 29.088 28.738 0.034 0.000 1.192 38 Q HN 0.555 nan 8.270 nan 0.000 0.410 39 Q N 3.097 122.840 119.800 -0.095 0.000 2.286 39 Q HA 0.105 4.445 4.340 -0.000 0.000 0.267 39 Q C -0.653 175.206 176.000 -0.236 0.000 1.028 39 Q CA 0.101 55.810 55.803 -0.157 0.000 0.901 39 Q CB 0.879 29.559 28.738 -0.098 0.000 1.183 39 Q HN 0.480 nan 8.270 nan 0.000 0.392 40 Q N 1.768 121.290 119.800 -0.462 0.000 2.399 40 Q HA 0.465 4.805 4.340 -0.000 0.000 0.276 40 Q C -0.786 174.951 176.000 -0.439 0.000 1.098 40 Q CA -0.623 54.856 55.803 -0.540 0.000 0.827 40 Q CB 2.474 30.620 28.738 -0.987 0.000 1.386 40 Q HN 0.554 nan 8.270 nan 0.000 0.443 41 Q N 0.955 120.653 119.800 -0.170 0.000 2.345 41 Q HA 0.655 4.995 4.340 -0.000 0.000 0.275 41 Q C -1.162 174.895 176.000 0.094 0.000 1.063 41 Q CA -0.533 55.269 55.803 -0.001 0.000 0.819 41 Q CB 3.214 31.945 28.738 -0.012 0.000 1.356 41 Q HN 0.625 nan 8.270 nan 0.000 0.418 42 I N 1.567 122.229 120.570 0.154 0.000 2.656 42 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 42 I C -0.927 175.236 176.117 0.076 0.000 1.144 42 I CA -0.716 60.660 61.300 0.127 0.000 1.038 42 I CB 1.871 39.974 38.000 0.171 0.000 1.244 42 I HN 0.595 nan 8.210 nan 0.000 0.420 43 N N 5.947 124.678 118.700 0.052 0.000 2.411 43 N HA 0.028 4.768 4.740 -0.000 0.000 0.261 43 N C 0.890 176.418 175.510 0.030 0.000 1.248 43 N CA 0.564 53.634 53.050 0.034 0.000 0.885 43 N CB 0.989 39.493 38.487 0.027 0.000 1.062 43 N HN 0.664 nan 8.380 nan 0.000 0.471 44 R N 2.288 122.802 120.500 0.023 0.000 2.117 44 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 44 R C 0.727 177.036 176.300 0.014 0.000 1.143 44 R CA 1.481 57.590 56.100 0.016 0.000 0.968 44 R CB -0.008 30.299 30.300 0.011 0.000 0.863 44 R HN 0.601 nan 8.270 nan 0.000 0.444 45 D N 0.154 120.563 120.400 0.015 0.000 2.309 45 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 45 D C 0.960 177.269 176.300 0.015 0.000 0.968 45 D CA 0.893 54.901 54.000 0.013 0.000 0.882 45 D CB -0.193 40.614 40.800 0.012 0.000 0.918 45 D HN 0.299 nan 8.370 nan 0.000 0.503 46 N N 0.097 118.809 118.700 0.019 0.000 2.280 46 N HA 0.015 4.755 4.740 -0.000 0.000 0.192 46 N C -0.314 175.209 175.510 0.021 0.000 1.109 46 N CA 0.056 53.118 53.050 0.021 0.000 0.855 46 N CB 1.732 40.235 38.487 0.027 0.000 0.974 46 N HN -0.026 nan 8.380 nan 0.000 0.482 47 V N 1.502 121.426 119.914 0.017 0.000 2.370 47 V HA 0.184 4.304 4.120 -0.000 0.000 0.283 47 V C 1.018 177.125 176.094 0.022 0.000 1.023 47 V CA -0.454 61.855 62.300 0.015 0.000 0.857 47 V CB 2.115 33.939 31.823 0.001 0.000 0.985 47 V HN -0.018 nan 8.190 nan 0.000 0.443 48 K N 2.500 122.921 120.400 0.036 0.000 2.099 48 K HA 0.215 4.535 4.320 -0.000 0.000 0.203 48 K C 0.333 176.945 176.600 0.022 0.000 1.047 48 K CA 0.829 57.133 56.287 0.028 0.000 0.963 48 K CB 0.429 32.949 32.500 0.033 0.000 0.759 48 K HN 0.737 nan 8.250 nan 0.000 0.451 52 K N 1.316 121.619 120.400 -0.162 0.000 2.248 52 K HA 0.606 4.926 4.320 -0.000 0.000 0.281 52 K C 0.343 176.746 176.600 -0.330 0.000 1.054 52 K CA 0.815 56.756 56.287 -0.577 0.000 0.903 52 K CB 0.920 33.094 32.500 -0.543 0.000 1.077 52 K HN 2.189 nan 8.250 nan 0.000 0.474 53 G N 0.000 108.600 108.800 -0.333 0.000 5.446 53 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 53 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 53 G CA 0.000 44.992 45.100 -0.179 0.000 0.502 53 G HN 0.000 nan 8.290 nan 0.000 0.925