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 1nd9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDVTIKTLAA ERQTSVERLV QQFADAGIRK SADDSVSAQE KQTLIDHLN 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 T HA 0.000 4.334 4.350 -0.027 0.000 0.228 2 T C 0.000 174.681 174.700 -0.032 0.000 1.109 2 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 3 D N 3.543 123.926 120.400 -0.028 0.000 2.249 3 D HA 0.176 4.795 4.640 -0.035 0.000 0.246 3 D C -0.727 175.562 176.300 -0.019 0.000 1.114 3 D CA 0.662 54.645 54.000 -0.028 0.000 0.854 3 D CB 1.119 41.904 40.800 -0.025 0.000 1.132 3 D HN -0.202 8.154 8.370 -0.025 0.000 0.461 4 V N 3.830 123.734 119.914 -0.017 0.000 3.165 4 V HA 0.431 4.545 4.120 -0.010 0.000 0.309 4 V C -1.359 174.730 176.094 -0.008 0.000 1.267 4 V CA -2.666 59.627 62.300 -0.011 0.000 1.067 4 V CB 3.462 35.279 31.823 -0.010 0.000 1.082 4 V HN -0.082 8.095 8.190 -0.021 0.000 0.451 5 T N -0.841 113.710 114.554 -0.004 0.000 2.749 5 T HA 0.108 4.546 4.350 -0.001 -0.088 0.295 5 T C -0.101 174.600 174.700 0.001 0.000 0.936 5 T CA -1.382 60.717 62.100 -0.001 0.000 1.060 5 T CB 0.869 69.737 68.868 -0.001 0.000 0.904 5 T HN -0.026 8.211 8.240 -0.004 0.000 0.500 6 I N 6.340 126.912 120.570 0.003 0.000 3.003 6 I HA -0.328 3.846 4.170 0.006 0.000 0.294 6 I C 0.573 176.693 176.117 0.005 0.000 1.237 6 I CA 2.118 63.422 61.300 0.006 0.000 1.417 6 I CB 0.214 38.221 38.000 0.012 0.000 1.340 6 I HN -0.067 8.104 8.210 0.004 0.041 0.594 7 K N 2.419 122.822 120.400 0.006 0.000 6.337 7 K HA -0.404 3.919 4.320 0.004 0.000 0.470 7 K C 1.092 177.694 176.600 0.003 0.000 0.352 7 K CA 3.038 59.327 56.287 0.004 0.000 1.970 7 K CB -1.607 30.895 32.500 0.004 0.000 0.581 7 K HN 0.736 9.042 8.250 0.007 -0.052 0.722 8 T N 3.200 117.755 114.554 0.002 0.000 2.708 8 T HA -0.267 4.084 4.350 0.001 0.000 0.266 8 T C 1.893 176.594 174.700 0.001 0.000 1.037 8 T CA 4.646 66.746 62.100 0.001 0.000 1.146 8 T CB -0.093 68.775 68.868 0.000 0.000 0.865 8 T HN -0.334 7.851 8.240 0.002 0.056 0.435 9 L N -0.286 120.937 121.223 0.001 0.000 2.044 9 L HA -0.267 4.073 4.340 -0.000 0.000 0.205 9 L C 0.766 177.638 176.870 0.003 0.000 1.075 9 L CA 2.942 57.782 54.840 0.000 0.000 0.747 9 L CB -0.666 41.392 42.059 -0.001 0.000 0.903 9 L HN -0.587 7.643 8.230 0.001 0.000 0.435 10 A N -1.636 121.187 122.820 0.005 0.000 1.903 10 A HA -0.508 3.938 4.320 0.010 -0.120 0.219 10 A C 1.757 179.344 177.584 0.005 0.000 1.191 10 A CA 3.093 55.134 52.037 0.007 0.000 0.638 10 A CB -0.987 18.017 19.000 0.007 0.000 0.823 10 A HN 0.070 8.272 8.150 0.005 -0.048 0.451 11 A N -2.510 120.311 122.820 0.003 0.000 1.883 11 A HA -0.315 4.006 4.320 0.002 0.000 0.217 11 A C 1.381 178.966 177.584 0.002 0.000 1.186 11 A CA 2.620 54.658 52.037 0.002 0.000 0.624 11 A CB -1.022 17.979 19.000 0.002 0.000 0.822 11 A HN 0.270 8.296 8.150 0.003 0.126 0.444 12 E N -1.270 118.931 120.200 0.002 0.000 2.103 12 E HA -0.379 3.971 4.350 0.001 0.000 0.229 12 E C 2.206 178.808 176.600 0.003 0.000 1.061 12 E CA 2.702 59.103 56.400 0.002 0.000 0.916 12 E CB 0.113 29.814 29.700 0.001 0.000 0.806 12 E HN -0.732 7.558 8.360 0.002 0.071 0.489 13 R N -3.844 116.658 120.500 0.004 0.000 2.062 13 R HA -0.152 4.191 4.340 0.005 0.000 0.229 13 R C 2.354 178.657 176.300 0.005 0.000 1.128 13 R CA 1.084 57.187 56.100 0.006 0.000 0.960 13 R CB 0.549 30.855 30.300 0.009 0.000 0.855 13 R HN -0.539 7.734 8.270 0.005 0.000 0.432 14 Q N -5.952 113.851 119.800 0.005 0.000 4.538 14 Q HA -0.290 4.137 4.340 0.003 -0.086 0.243 14 Q C -0.539 175.463 176.000 0.003 0.000 2.482 14 Q CA 2.570 58.375 55.803 0.003 0.000 0.400 14 Q CB -1.235 27.504 28.738 0.002 0.000 0.289 14 Q HN 0.496 8.769 8.270 0.006 0.000 0.632 15 T N -4.602 109.955 114.554 0.004 0.000 3.174 15 T HA 0.176 4.527 4.350 0.001 0.000 0.269 15 T C 0.266 174.971 174.700 0.007 0.000 1.017 15 T CA -0.195 61.907 62.100 0.003 0.000 0.899 15 T CB 1.024 69.894 68.868 0.002 0.000 1.077 15 T HN -0.392 7.749 8.240 0.005 0.103 0.552 16 S N 0.979 116.686 115.700 0.012 0.000 3.799 16 S HA 0.157 4.641 4.470 0.023 0.000 0.170 16 S C 0.457 175.076 174.600 0.031 0.000 0.840 16 S CA 0.837 59.050 58.200 0.022 0.000 1.025 16 S CB 0.470 63.684 63.200 0.022 0.000 1.455 16 S HN -0.384 7.865 8.310 0.011 0.067 0.804 17 V N 5.278 125.209 119.914 0.028 0.000 2.282 17 V HA -0.490 3.659 4.120 0.048 0.000 0.249 17 V C 1.010 177.123 176.094 0.032 0.000 1.057 17 V CA 4.442 66.761 62.300 0.032 0.000 1.032 17 V CB 0.049 31.881 31.823 0.015 0.000 0.645 17 V HN 0.287 8.489 8.190 0.021 0.000 0.447 18 E N -1.109 119.102 120.200 0.019 0.000 2.065 18 E HA -0.489 3.871 4.350 0.016 0.000 0.201 18 E C 2.379 178.987 176.600 0.014 0.000 1.016 18 E CA 3.549 59.958 56.400 0.014 0.000 0.818 18 E CB -0.309 29.395 29.700 0.007 0.000 0.749 18 E HN -0.443 7.925 8.360 0.014 0.000 0.453 19 R N -1.969 118.535 120.500 0.006 0.000 2.083 19 R HA -0.338 3.987 4.340 -0.024 0.000 0.237 19 R C 2.529 178.822 176.300 -0.010 0.000 1.137 19 R CA 3.380 59.472 56.100 -0.013 0.000 0.951 19 R CB -0.479 29.809 30.300 -0.020 0.000 0.851 19 R HN 0.031 8.305 8.270 0.008 0.000 0.434 20 L N -1.207 120.045 121.223 0.048 0.000 2.013 20 L HA -0.277 4.142 4.340 0.133 0.000 0.212 20 L C 1.592 178.601 176.870 0.232 0.000 1.073 20 L CA 3.350 58.293 54.840 0.172 0.000 0.753 20 L CB -1.121 41.067 42.059 0.215 0.000 0.890 20 L HN 0.166 8.227 8.230 0.046 0.197 0.432 21 V N -0.591 119.403 119.914 0.133 0.000 2.282 21 V HA -0.571 3.734 4.120 0.163 -0.087 0.249 21 V C 2.573 178.724 176.094 0.095 0.000 1.057 21 V CA 3.823 66.195 62.300 0.119 0.000 1.032 21 V CB -0.902 30.956 31.823 0.059 0.000 0.645 21 V HN 0.211 8.454 8.190 0.088 0.000 0.447 22 Q N -0.971 118.845 119.800 0.026 0.000 1.948 22 Q HA -0.442 3.904 4.340 0.011 0.000 0.205 22 Q C 2.767 178.731 176.000 -0.060 0.000 0.992 22 Q CA 3.295 59.091 55.803 -0.012 0.000 0.849 22 Q CB -0.421 28.294 28.738 -0.037 0.000 0.918 22 Q HN -0.756 7.525 8.270 0.017 0.000 0.421 23 Q N -1.506 118.162 119.800 -0.220 0.000 2.096 23 Q HA -0.318 3.832 4.340 -0.316 0.000 0.208 23 Q C 3.076 178.876 176.000 -0.334 0.000 0.993 23 Q CA 2.925 58.405 55.803 -0.538 0.000 0.862 23 Q CB -0.253 27.783 28.738 -1.170 0.000 0.915 23 Q HN -0.683 7.463 8.270 -0.207 0.000 0.416 24 F N 0.211 120.103 119.950 -0.096 0.000 2.120 24 F HA -0.447 4.357 4.527 0.463 0.000 0.300 24 F C 2.094 177.984 175.800 0.150 0.000 1.095 24 F CA 3.570 61.678 58.000 0.180 0.000 1.249 24 F CB -0.661 38.399 39.000 0.100 0.000 0.995 24 F HN 0.135 8.337 8.300 -0.166 -0.002 0.480 25 A N -1.483 121.475 122.820 0.230 0.000 1.903 25 A HA -0.354 4.319 4.320 0.147 -0.265 0.219 25 A C 1.952 179.619 177.584 0.138 0.000 1.191 25 A CA 2.769 54.894 52.037 0.148 0.000 0.638 25 A CB -1.025 18.026 19.000 0.086 0.000 0.823 25 A HN 0.096 8.274 8.150 0.184 0.083 0.451 26 D N -1.788 118.694 120.400 0.136 0.000 2.097 26 D HA -0.219 4.467 4.640 0.076 0.000 0.195 26 D C 1.159 177.528 176.300 0.115 0.000 0.989 26 D CA 2.496 56.566 54.000 0.116 0.000 0.827 26 D CB 0.163 41.035 40.800 0.122 0.000 0.966 26 D HN -0.506 7.858 8.370 0.122 0.080 0.456 27 A N -2.298 120.649 122.820 0.212 0.000 1.836 27 A HA -0.164 4.022 4.320 -0.222 0.000 0.215 27 A C 0.830 178.496 177.584 0.137 0.000 1.214 27 A CA 1.735 53.791 52.037 0.032 0.000 0.636 27 A CB 0.620 19.646 19.000 0.043 0.000 0.847 27 A HN -0.009 8.215 8.150 0.447 0.194 0.451 28 G N -4.092 104.872 108.800 0.272 0.000 4.504 28 G HA2 0.086 4.117 3.960 0.118 0.000 0.229 28 G HA3 0.086 4.123 3.960 0.129 0.000 0.229 28 G C -1.971 173.022 174.900 0.154 0.000 3.132 28 G CA -0.002 45.198 45.100 0.167 0.000 0.731 28 G HN 0.117 8.593 8.290 0.458 0.089 0.253 29 I N -2.945 117.740 120.570 0.192 0.000 3.467 29 I HA 0.372 4.563 4.170 0.035 0.000 0.314 29 I C -1.285 174.890 176.117 0.096 0.000 1.177 29 I CA -3.198 58.159 61.300 0.095 0.000 0.943 29 I CB 3.146 41.142 38.000 -0.006 0.000 1.338 29 I HN -0.515 7.758 8.210 0.253 0.088 0.482 30 R N 1.327 121.857 120.500 0.050 0.000 2.594 30 R HA -0.070 4.298 4.340 0.045 0.000 0.272 30 R C -0.496 175.844 176.300 0.067 0.000 1.074 30 R CA 0.775 56.902 56.100 0.045 0.000 1.105 30 R CB 0.105 30.416 30.300 0.019 0.000 1.008 30 R HN 0.393 8.671 8.270 0.013 0.000 0.472 31 K N 0.881 121.314 120.400 0.055 0.000 2.098 31 K HA 0.195 4.785 4.320 0.070 -0.229 0.244 31 K C 0.153 176.775 176.600 0.036 0.000 1.014 31 K CA -0.591 55.727 56.287 0.052 0.000 0.917 31 K CB 0.818 33.343 32.500 0.041 0.000 1.072 31 K HN 0.302 8.578 8.250 0.044 0.000 0.477 32 S N -0.555 115.162 115.700 0.030 0.000 2.713 32 S HA -0.057 4.425 4.470 0.020 0.000 0.277 32 S C -0.205 174.403 174.600 0.013 0.000 1.168 32 S CA -0.235 57.977 58.200 0.020 0.000 0.994 32 S CB 0.269 63.478 63.200 0.015 0.000 1.054 32 S HN 0.106 8.434 8.310 0.030 0.000 0.555 33 A N 0.267 123.093 122.820 0.009 0.000 3.978 33 A HA -0.166 4.157 4.320 0.005 0.000 0.205 33 A C -1.504 176.084 177.584 0.007 0.000 1.250 33 A CA 0.522 52.563 52.037 0.007 0.000 0.905 33 A CB -1.685 17.319 19.000 0.006 0.000 0.978 33 A HN 0.276 8.431 8.150 0.009 0.000 0.575 34 D N -2.891 117.512 120.400 0.007 0.000 5.167 34 D HA -0.494 4.398 4.640 0.005 -0.249 0.237 34 D C -0.844 175.460 176.300 0.006 0.000 1.278 34 D CA 0.995 54.999 54.000 0.005 0.000 1.266 34 D CB -0.055 40.747 40.800 0.004 0.000 0.704 34 D HN -0.163 8.211 8.370 0.007 0.000 0.350 35 D N 2.194 122.598 120.400 0.007 0.000 5.160 35 D HA -0.026 4.618 4.640 0.005 0.000 0.254 35 D C -2.202 174.102 176.300 0.006 0.000 1.897 35 D CA 0.735 54.739 54.000 0.007 0.000 0.761 35 D CB 0.890 41.696 40.800 0.009 0.000 2.837 35 D HN -0.328 8.045 8.370 0.006 0.000 0.420 36 S N 0.652 116.357 115.700 0.009 0.000 2.482 36 S HA 0.360 4.832 4.470 0.003 0.000 0.303 36 S C -1.110 173.496 174.600 0.009 0.000 1.091 36 S CA -0.979 57.225 58.200 0.006 0.000 1.057 36 S CB 2.357 65.560 63.200 0.006 0.000 1.031 36 S HN -0.100 8.217 8.310 0.012 0.000 0.485 37 V N 0.139 120.054 119.914 0.001 0.000 3.160 37 V HA 0.270 4.396 4.120 0.011 0.000 0.310 37 V C -2.387 173.694 176.094 -0.023 0.000 1.181 37 V CA -2.696 59.603 62.300 -0.001 0.000 1.047 37 V CB 3.133 34.958 31.823 0.004 0.000 1.068 37 V HN 0.427 8.615 8.190 -0.003 0.000 0.441 38 S N 2.042 117.716 115.700 -0.043 0.000 2.552 38 S HA 0.336 4.766 4.470 -0.066 0.000 0.314 38 S C -1.071 173.485 174.600 -0.074 0.000 1.099 38 S CA -0.484 57.666 58.200 -0.083 0.000 1.070 38 S CB 1.818 64.918 63.200 -0.166 0.000 0.998 38 S HN 0.265 8.558 8.310 -0.029 0.000 0.474 39 A N 5.502 128.290 122.820 -0.055 0.000 2.340 39 A HA 0.117 4.422 4.320 -0.024 0.000 0.268 39 A C -0.549 177.008 177.584 -0.046 0.000 1.100 39 A CA 0.035 52.050 52.037 -0.037 0.000 0.803 39 A CB 0.556 19.541 19.000 -0.024 0.000 1.043 39 A HN 0.278 8.398 8.150 -0.051 0.000 0.488 40 Q N -1.456 118.329 119.800 -0.024 0.000 2.324 40 Q HA -0.356 3.985 4.340 0.001 0.000 0.200 40 Q C 0.552 176.536 176.000 -0.027 0.000 0.645 40 Q CA 2.017 57.810 55.803 -0.017 0.000 1.377 40 Q CB -0.702 28.022 28.738 -0.022 0.000 1.486 40 Q HN 0.501 8.764 8.270 -0.011 0.000 0.796 41 E N -1.158 119.001 120.200 -0.068 0.000 2.482 41 E HA -0.233 4.005 4.350 -0.187 0.000 0.196 41 E C 1.242 177.934 176.600 0.153 0.000 1.047 41 E CA 1.174 57.482 56.400 -0.153 0.000 0.869 41 E CB -0.076 29.335 29.700 -0.483 0.000 0.836 41 E HN -0.519 7.710 8.360 -0.066 0.091 0.520 42 K N -2.373 118.104 120.400 0.128 0.000 2.277 42 K HA -0.409 4.005 4.320 0.156 0.000 0.206 42 K C 1.713 178.437 176.600 0.207 0.000 1.044 42 K CA 2.637 59.016 56.287 0.152 0.000 0.932 42 K CB -1.572 30.974 32.500 0.076 0.000 0.726 42 K HN 0.193 8.405 8.250 0.059 0.073 0.473 43 Q N -1.071 118.876 119.800 0.245 0.000 2.458 43 Q HA -0.331 4.099 4.340 0.150 0.000 0.215 43 Q C 1.841 178.007 176.000 0.277 0.000 0.989 43 Q CA 2.790 58.739 55.803 0.243 0.000 0.895 43 Q CB -0.852 28.032 28.738 0.243 0.000 0.934 43 Q HN -0.205 8.118 8.270 0.199 0.066 0.475 44 T N 2.391 117.167 114.554 0.369 0.000 2.653 44 T HA -0.447 3.633 4.350 -0.451 0.000 0.268 44 T C 1.636 176.273 174.700 -0.104 0.000 1.035 44 T CA 4.737 66.714 62.100 -0.205 0.000 1.154 44 T CB -0.240 68.306 68.868 -0.537 0.000 0.862 44 T HN -0.042 8.412 8.240 0.666 0.186 0.441 45 L N -1.573 119.617 121.223 -0.055 0.000 2.021 45 L HA -0.411 3.878 4.340 -0.086 0.000 0.215 45 L C 2.403 179.278 176.870 0.008 0.000 1.074 45 L CA 3.378 58.194 54.840 -0.039 0.000 0.760 45 L CB -0.649 41.403 42.059 -0.012 0.000 0.889 45 L HN -0.525 7.701 8.230 -0.008 0.000 0.433 46 I N -0.989 119.603 120.570 0.038 0.000 2.141 46 I HA -0.516 3.670 4.170 0.026 0.000 0.236 46 I C 2.070 178.212 176.117 0.041 0.000 1.071 46 I CA 3.821 65.144 61.300 0.040 0.000 1.345 46 I CB -0.204 37.825 38.000 0.048 0.000 1.066 46 I HN -0.790 7.452 8.210 0.053 0.000 0.406 47 D N -0.207 120.230 120.400 0.062 0.000 2.137 47 D HA -0.315 4.331 4.640 0.011 0.000 0.189 47 D C 2.327 178.606 176.300 -0.036 0.000 0.998 47 D CA 3.588 57.599 54.000 0.018 0.000 0.839 47 D CB -0.133 40.686 40.800 0.033 0.000 0.962 47 D HN -0.239 8.188 8.370 0.094 0.000 0.446 48 H N -2.080 116.894 119.070 -0.160 0.000 2.321 48 H HA -0.277 4.191 4.556 -0.145 0.000 0.295 48 H C 1.458 176.731 175.328 -0.091 0.000 1.102 48 H CA 2.839 58.793 56.048 -0.156 0.000 1.266 48 H CB -0.112 29.518 29.762 -0.220 0.000 1.363 48 H HN -0.380 8.025 8.280 0.208 0.000 0.492 49 L N -0.909 120.350 121.223 0.059 0.000 1.944 49 L HA -0.312 4.039 4.340 0.018 0.000 0.218 49 L C 0.875 177.748 176.870 0.004 0.000 1.075 49 L CA 2.599 57.451 54.840 0.020 0.000 0.767 49 L CB 0.093 42.159 42.059 0.011 0.000 0.890 49 L HN -0.455 7.817 8.230 0.070 0.000 0.434 50 N N 0.000 118.701 118.700 0.001 0.000 1.763 50 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 50 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 50 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 50 N HN 0.000 8.385 8.380 0.008 0.000 0.667