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_C 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 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.218 58.200 0.031 0.000 1.107 2 S CB 0.000 63.222 63.200 0.036 0.000 0.593 3 S N 2.509 118.256 115.700 0.078 0.000 2.411 3 S HA 0.377 4.847 4.470 -0.000 0.000 0.294 3 S C -0.415 174.261 174.600 0.127 0.000 1.115 3 S CA -0.694 57.563 58.200 0.096 0.000 1.071 3 S CB -0.198 63.143 63.200 0.235 0.000 0.967 3 S HN 0.460 nan 8.310 nan 0.000 0.488 4 N N 3.051 121.730 118.700 -0.034 0.000 2.426 4 N HA 0.361 5.101 4.740 -0.000 0.000 0.275 4 N C -1.106 174.296 175.510 -0.179 0.000 1.019 4 N CA -0.067 52.971 53.050 -0.021 0.000 0.941 4 N CB 1.023 39.481 38.487 -0.049 0.000 1.123 4 N HN 0.495 nan 8.380 nan 0.000 0.486 5 Y N -0.166 120.120 120.300 -0.024 0.000 2.598 5 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 5 Y C 0.027 175.886 175.900 -0.069 0.000 1.038 5 Y CA -0.975 57.104 58.100 -0.035 0.000 1.100 5 Y CB 1.870 40.308 38.460 -0.036 0.000 1.281 5 Y HN 0.074 nan 8.280 nan 0.000 0.488 6 V N 3.275 123.240 119.914 0.085 0.000 2.577 6 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 6 V C -1.093 174.946 176.094 -0.092 0.000 1.042 6 V CA -0.760 61.503 62.300 -0.061 0.000 0.872 6 V CB 1.592 33.357 31.823 -0.097 0.000 0.998 6 V HN 0.435 nan 8.190 nan 0.000 0.423 7 L N 4.642 125.738 121.223 -0.212 0.000 2.309 7 L HA 0.586 4.926 4.340 -0.000 0.000 0.282 7 L C -0.477 176.231 176.870 -0.270 0.000 1.036 7 L CA -0.292 54.441 54.840 -0.178 0.000 0.806 7 L CB 1.080 42.978 42.059 -0.268 0.000 1.220 7 L HN 0.589 nan 8.230 nan 0.000 0.429 8 H N -0.085 118.956 119.070 -0.048 0.000 2.551 8 H HA 0.523 5.079 4.556 -0.000 0.000 0.321 8 H C 0.146 175.457 175.328 -0.028 0.000 1.028 8 H CA -0.569 55.461 56.048 -0.030 0.000 1.215 8 H CB 1.214 30.965 29.762 -0.018 0.000 1.414 8 H HN 0.699 nan 8.280 nan 0.000 0.480 9 T N -0.291 114.294 114.554 0.052 0.000 2.862 9 T HA 0.118 4.468 4.350 -0.000 0.000 0.276 9 T C 1.341 176.066 174.700 0.042 0.000 0.974 9 T CA -0.830 61.289 62.100 0.033 0.000 0.966 9 T CB 0.965 69.842 68.868 0.014 0.000 1.072 9 T HN 0.396 nan 8.240 nan 0.000 0.538 10 N N 1.434 120.151 118.700 0.030 0.000 2.120 10 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 10 N C 1.236 176.762 175.510 0.025 0.000 1.024 10 N CA 1.741 54.807 53.050 0.026 0.000 0.852 10 N CB -0.665 37.834 38.487 0.020 0.000 1.003 10 N HN 0.889 nan 8.380 nan 0.000 0.424 11 D N -1.333 119.081 120.400 0.024 0.000 2.338 11 D HA 0.168 4.808 4.640 -0.000 0.000 0.239 11 D C 1.104 177.419 176.300 0.025 0.000 1.095 11 D CA 0.610 54.624 54.000 0.023 0.000 0.888 11 D CB -0.447 40.365 40.800 0.021 0.000 0.899 11 D HN 0.261 nan 8.370 nan 0.000 0.525 12 G N -0.161 108.659 108.800 0.033 0.000 2.176 12 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.253 12 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.253 12 G C 0.413 175.335 174.900 0.038 0.000 0.979 12 G CA -0.138 44.987 45.100 0.041 0.000 0.641 12 G HN 0.448 nan 8.290 nan 0.000 0.530 13 R N 0.148 120.661 120.500 0.022 0.000 2.774 13 R HA 0.511 4.851 4.340 -0.000 0.000 0.269 13 R C -0.286 175.987 176.300 -0.046 0.000 1.068 13 R CA 0.780 56.879 56.100 -0.001 0.000 1.180 13 R CB 0.403 30.703 30.300 0.000 0.000 1.077 13 R HN 0.140 nan 8.270 nan 0.000 0.513 14 T N 2.643 117.144 114.554 -0.090 0.000 2.930 14 T HA 0.408 4.758 4.350 -0.000 0.000 0.313 14 T C -0.301 174.301 174.700 -0.163 0.000 1.019 14 T CA -0.509 61.456 62.100 -0.225 0.000 1.004 14 T CB 0.459 69.213 68.868 -0.190 0.000 0.987 14 T HN 0.313 nan 8.240 nan 0.000 0.456 15 I N 2.836 123.289 120.570 -0.195 0.000 2.404 15 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 15 I C 0.000 176.035 176.117 -0.137 0.000 0.992 15 I CA -1.216 60.009 61.300 -0.125 0.000 1.149 15 I CB 1.850 39.773 38.000 -0.128 0.000 1.315 15 I HN 0.224 nan 8.210 nan 0.000 0.446 16 V N 5.455 125.332 119.914 -0.061 0.000 2.498 16 V HA 0.587 4.707 4.120 -0.000 0.000 0.279 16 V C 0.436 176.546 176.094 0.027 0.000 1.048 16 V CA -0.240 62.036 62.300 -0.039 0.000 0.967 16 V CB 1.219 33.012 31.823 -0.050 0.000 0.988 16 V HN 0.858 nan 8.190 nan 0.000 0.473 17 A N 4.310 127.159 122.820 0.048 0.000 2.371 17 A HA 0.723 5.043 4.320 -0.000 0.000 0.311 17 A C -0.412 177.257 177.584 0.142 0.000 1.068 17 A CA -0.726 51.399 52.037 0.147 0.000 0.744 17 A CB 1.029 20.081 19.000 0.087 0.000 1.239 17 A HN 0.817 nan 8.150 nan 0.000 0.435 18 E N 1.245 121.524 120.200 0.132 0.000 2.035 18 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 18 E C 0.192 176.861 176.600 0.115 0.000 0.953 18 E CA 0.198 56.659 56.400 0.101 0.000 0.777 18 E CB 1.181 30.914 29.700 0.055 0.000 1.104 18 E HN 1.414 nan 8.360 nan 0.000 0.408 19 G N 2.798 111.696 108.800 0.163 0.000 2.617 19 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 19 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 19 G C -0.739 174.186 174.900 0.042 0.000 1.214 19 G CA -1.042 44.134 45.100 0.127 0.000 0.796 19 G HN 0.429 nan 8.290 nan 0.000 0.654 20 K N 1.475 121.796 120.400 -0.131 0.000 2.412 20 K HA 0.377 4.697 4.320 -0.000 0.000 0.284 20 K C -1.964 174.426 176.600 -0.350 0.000 1.046 20 K CA -1.058 54.844 56.287 -0.641 0.000 0.999 20 K CB 0.322 32.524 32.500 -0.497 0.000 0.941 20 K HN 0.219 nan 8.250 nan 0.000 0.474 21 P HA 0.108 nan 4.420 nan 0.000 0.271 21 P C -1.302 175.925 177.300 -0.121 0.000 1.216 21 P CA 0.003 63.025 63.100 -0.131 0.000 0.776 21 P CB 0.725 32.341 31.700 -0.141 0.000 0.881 22 K N 0.836 121.211 120.400 -0.041 0.000 2.532 22 K HA 0.434 4.754 4.320 -0.000 0.000 0.265 22 K C -1.126 175.471 176.600 -0.006 0.000 0.948 22 K CA -1.091 55.174 56.287 -0.037 0.000 0.842 22 K CB 1.945 34.422 32.500 -0.039 0.000 1.392 22 K HN 0.018 nan 8.250 nan 0.000 0.436 23 V N 1.862 121.772 119.914 -0.007 0.000 2.655 23 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 23 V C -0.008 176.087 176.094 0.002 0.000 1.044 23 V CA 0.238 62.540 62.300 0.003 0.000 1.095 23 V CB 0.735 32.558 31.823 0.000 0.000 0.952 23 V HN 0.680 nan 8.190 nan 0.000 0.485 24 D N 3.593 123.997 120.400 0.006 0.000 2.359 24 D HA 0.126 4.766 4.640 -0.000 0.000 0.230 24 D C 0.693 176.994 176.300 0.002 0.000 1.118 24 D CA -0.393 53.609 54.000 0.002 0.000 0.844 24 D CB 1.284 42.085 40.800 0.002 0.000 1.059 24 D HN 0.512 nan 8.370 nan 0.000 0.493 25 D N 2.910 123.310 120.400 -0.000 0.000 2.309 25 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 25 D C 1.146 177.446 176.300 0.000 0.000 0.968 25 D CA 0.797 54.797 54.000 0.000 0.000 0.882 25 D CB 0.459 41.258 40.800 -0.001 0.000 0.918 25 D HN 0.664 nan 8.370 nan 0.000 0.503 26 E N -0.383 119.817 120.200 -0.001 0.000 2.216 26 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 26 E C 1.966 178.566 176.600 -0.000 0.000 0.988 26 E CA 1.193 57.592 56.400 -0.001 0.000 0.834 26 E CB 0.248 29.947 29.700 -0.003 0.000 0.772 26 E HN 0.352 nan 8.360 nan 0.000 0.479 27 T N -2.974 111.581 114.554 0.001 0.000 3.000 27 T HA 0.364 4.714 4.350 -0.000 0.000 0.248 27 T C 1.000 175.704 174.700 0.006 0.000 1.034 27 T CA 0.312 62.414 62.100 0.003 0.000 1.060 27 T CB 0.777 69.647 68.868 0.003 0.000 0.983 27 T HN 0.251 nan 8.240 nan 0.000 0.482 31 S N 5.649 121.412 115.700 0.105 0.000 2.489 31 S HA 0.870 5.340 4.470 -0.000 0.000 0.291 31 S C -1.146 173.560 174.600 0.177 0.000 1.151 31 S CA -0.181 58.076 58.200 0.095 0.000 1.082 31 S CB 0.816 64.028 63.200 0.020 0.000 1.019 31 S HN 0.512 nan 8.310 nan 0.000 0.492 32 Y N -0.016 120.270 120.300 -0.024 0.000 2.689 32 Y HA 0.648 5.198 4.550 -0.000 0.000 0.333 32 Y C -0.991 174.904 175.900 -0.008 0.000 1.208 32 Y CA -1.093 56.992 58.100 -0.026 0.000 1.055 32 Y CB 0.691 39.133 38.460 -0.030 0.000 1.304 32 Y HN 0.363 nan 8.280 nan 0.000 0.455 33 T N 2.935 117.526 114.554 0.060 0.000 2.779 33 T HA 0.365 4.715 4.350 -0.000 0.000 0.280 33 T C -0.775 173.989 174.700 0.108 0.000 0.987 33 T CA -0.591 61.497 62.100 -0.021 0.000 0.966 33 T CB 0.608 69.486 68.868 0.017 0.000 0.933 33 T HN 0.750 nan 8.240 nan 0.000 0.442 34 D N 2.161 122.587 120.400 0.042 0.000 2.414 34 D HA 0.365 5.005 4.640 -0.000 0.000 0.251 34 D C 1.350 177.670 176.300 0.034 0.000 1.252 34 D CA -0.724 53.363 54.000 0.145 0.000 0.999 34 D CB 0.347 41.245 40.800 0.165 0.000 1.093 34 D HN 0.405 nan 8.370 nan 0.000 0.515 35 A N -1.055 121.716 122.820 -0.082 0.000 2.259 35 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 35 A C 0.720 178.028 177.584 -0.459 0.000 1.178 35 A CA 0.780 52.641 52.037 -0.294 0.000 0.734 35 A CB -0.938 17.800 19.000 -0.437 0.000 0.774 35 A HN 0.559 nan 8.150 nan 0.000 0.481 36 Y N -1.684 118.631 120.300 0.025 0.000 2.557 36 Y HA 0.397 4.947 4.550 -0.000 0.000 0.247 36 Y C 1.700 177.602 175.900 0.002 0.000 1.164 36 Y CA -0.265 57.841 58.100 0.011 0.000 1.218 36 Y CB 0.174 38.638 38.460 0.007 0.000 1.210 36 Y HN 0.366 nan 8.280 nan 0.000 0.529 37 G N 0.448 109.301 108.800 0.088 0.000 2.179 37 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 37 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 37 G C 0.294 175.214 174.900 0.033 0.000 0.977 37 G CA 0.259 45.390 45.100 0.052 0.000 0.641 37 G HN 0.405 nan 8.290 nan 0.000 0.533 38 Q N 0.413 120.238 119.800 0.042 0.000 2.261 38 Q HA 0.468 4.808 4.340 -0.000 0.000 0.252 38 Q C 0.240 176.190 176.000 -0.084 0.000 0.915 38 Q CA -0.422 55.376 55.803 -0.009 0.000 0.915 38 Q CB 0.399 29.140 28.738 0.005 0.000 1.204 38 Q HN 0.536 nan 8.270 nan 0.000 0.421 39 Q N 2.967 122.708 119.800 -0.099 0.000 2.293 39 Q HA 0.129 4.469 4.340 -0.000 0.000 0.263 39 Q C -0.707 175.153 176.000 -0.234 0.000 1.002 39 Q CA 0.042 55.750 55.803 -0.159 0.000 0.910 39 Q CB 0.968 29.647 28.738 -0.099 0.000 1.185 39 Q HN 0.451 nan 8.270 nan 0.000 0.401 40 Q N 1.798 121.324 119.800 -0.456 0.000 2.399 40 Q HA 0.462 4.802 4.340 -0.000 0.000 0.276 40 Q C -0.789 174.957 176.000 -0.424 0.000 1.098 40 Q CA -0.631 54.857 55.803 -0.526 0.000 0.827 40 Q CB 2.445 30.629 28.738 -0.923 0.000 1.386 40 Q HN 0.548 nan 8.270 nan 0.000 0.443 41 Q N 0.990 120.697 119.800 -0.155 0.000 2.315 41 Q HA 0.650 4.990 4.340 -0.000 0.000 0.273 41 Q C -1.130 174.935 176.000 0.107 0.000 1.053 41 Q CA -0.538 55.273 55.803 0.015 0.000 0.817 41 Q CB 3.216 31.952 28.738 -0.004 0.000 1.326 41 Q HN 0.627 nan 8.270 nan 0.000 0.423 42 I N 1.462 122.133 120.570 0.168 0.000 2.647 42 I HA 0.341 4.511 4.170 -0.000 0.000 0.295 42 I C -0.829 175.334 176.117 0.076 0.000 1.078 42 I CA -0.749 60.631 61.300 0.133 0.000 1.048 42 I CB 1.860 39.962 38.000 0.170 0.000 1.239 42 I HN 0.593 nan 8.210 nan 0.000 0.421 43 N N 5.761 124.493 118.700 0.052 0.000 2.412 43 N HA 0.039 4.779 4.740 -0.000 0.000 0.258 43 N C 0.851 176.379 175.510 0.029 0.000 1.236 43 N CA 0.548 53.618 53.050 0.034 0.000 0.882 43 N CB 1.015 39.518 38.487 0.027 0.000 1.066 43 N HN 0.675 nan 8.380 nan 0.000 0.465 44 R N 2.096 122.610 120.500 0.022 0.000 2.117 44 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 44 R C 0.661 176.969 176.300 0.013 0.000 1.143 44 R CA 1.496 57.605 56.100 0.015 0.000 0.968 44 R CB 0.027 30.334 30.300 0.011 0.000 0.863 44 R HN 0.619 nan 8.270 nan 0.000 0.444 45 D N 0.025 120.434 120.400 0.014 0.000 2.350 45 D HA -0.086 4.553 4.640 -0.000 0.000 0.216 45 D C 0.924 177.233 176.300 0.014 0.000 0.968 45 D CA 0.804 54.811 54.000 0.012 0.000 0.894 45 D CB -0.155 40.652 40.800 0.011 0.000 0.909 45 D HN 0.259 nan 8.370 nan 0.000 0.520 46 N N 0.163 118.874 118.700 0.018 0.000 2.280 46 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 46 N C -0.261 175.259 175.510 0.018 0.000 1.109 46 N CA 0.085 53.147 53.050 0.020 0.000 0.855 46 N CB 1.727 40.230 38.487 0.025 0.000 0.974 46 N HN -0.017 nan 8.380 nan 0.000 0.482 47 V N 1.560 121.482 119.914 0.014 0.000 2.347 47 V HA 0.157 4.277 4.120 -0.000 0.000 0.280 47 V C 1.244 177.349 176.094 0.019 0.000 1.021 47 V CA -0.438 61.868 62.300 0.011 0.000 0.847 47 V CB 2.149 33.969 31.823 -0.005 0.000 0.990 47 V HN 0.022 nan 8.190 nan 0.000 0.444 48 K N 3.617 124.037 120.400 0.033 0.000 2.044 48 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 48 K C 0.423 177.037 176.600 0.025 0.000 1.045 48 K CA 0.967 57.271 56.287 0.028 0.000 0.951 48 K CB 0.452 32.972 32.500 0.034 0.000 0.738 48 K HN 0.851 nan 8.250 nan 0.000 0.443 52 K N 0.699 120.999 120.400 -0.165 0.000 2.258 52 K HA 0.584 4.904 4.320 -0.000 0.000 0.284 52 K C 0.360 176.793 176.600 -0.279 0.000 1.051 52 K CA 0.997 56.942 56.287 -0.569 0.000 0.923 52 K CB 0.878 33.027 32.500 -0.586 0.000 1.046 52 K HN 2.064 nan 8.250 nan 0.000 0.474 53 G N 0.000 108.648 108.800 -0.254 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 45.020 45.100 -0.133 0.000 0.502 53 G HN 0.000 nan 8.290 nan 0.000 0.925