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 3oeh_1_I DATA FIRST_RESID 8 DATA SEQUENCE ISYAAYLNVA AQAIRSXXKT ELQTASVLNR SQTDAFYTQY KNXXXASEPT DATA SEQUENCE PITK 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.137 176.117 0.034 0.000 1.063 8 I CA 0.000 61.325 61.300 0.041 0.000 1.566 8 I CB 0.000 38.023 38.000 0.038 0.000 1.214 9 S N 3.069 118.806 115.700 0.062 0.000 2.556 9 S HA 0.508 4.979 4.470 0.001 0.000 0.280 9 S C 0.180 174.862 174.600 0.137 0.000 1.141 9 S CA 0.105 58.347 58.200 0.070 0.000 0.883 9 S CB 0.799 64.029 63.200 0.050 0.000 1.103 9 S HN 2.084 nan 8.310 nan 0.000 0.453 10 Y N 2.437 122.755 120.300 0.031 0.000 2.219 10 Y HA -0.242 4.309 4.550 0.001 0.000 0.283 10 Y C 2.290 178.286 175.900 0.159 0.000 1.191 10 Y CA 2.805 60.968 58.100 0.104 0.000 1.199 10 Y CB -0.562 37.920 38.460 0.037 0.000 0.972 10 Y HN 0.965 nan 8.280 nan 0.000 0.527 11 A N -0.064 122.844 122.820 0.146 0.000 1.840 11 A HA -0.006 4.314 4.320 0.001 0.000 0.214 11 A C 2.401 179.979 177.584 -0.010 0.000 1.198 11 A CA 1.563 53.629 52.037 0.049 0.000 0.608 11 A CB -1.527 17.512 19.000 0.065 0.000 0.839 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 A N -1.678 121.154 122.820 0.019 0.000 2.076 12 A HA -0.116 4.205 4.320 0.001 0.000 0.220 12 A C 2.056 179.646 177.584 0.009 0.000 1.160 12 A CA 1.678 53.717 52.037 0.003 0.000 0.653 12 A CB -0.744 18.263 19.000 0.012 0.000 0.801 12 A HN 0.841 nan 8.150 nan 0.000 0.455 13 Y N -0.256 119.975 120.300 -0.116 0.000 2.286 13 Y HA 0.068 4.618 4.550 0.001 0.000 0.293 13 Y C 1.765 177.550 175.900 -0.193 0.000 1.124 13 Y CA 1.346 59.363 58.100 -0.139 0.000 1.178 13 Y CB -0.073 38.306 38.460 -0.135 0.000 1.010 13 Y HN 0.164 nan 8.280 nan 0.000 0.536 14 L N 0.744 121.735 121.223 -0.387 0.000 2.240 14 L HA -0.154 4.186 4.340 0.001 0.000 0.211 14 L C 2.406 179.111 176.870 -0.275 0.000 1.106 14 L CA 1.116 55.690 54.840 -0.443 0.000 0.793 14 L CB -0.645 41.187 42.059 -0.378 0.000 0.927 14 L HN 0.447 nan 8.230 nan 0.000 0.446 15 N N 0.671 119.260 118.700 -0.185 0.000 2.084 15 N HA -0.159 4.582 4.740 0.001 0.000 0.190 15 N C 1.730 177.164 175.510 -0.127 0.000 1.030 15 N CA 1.666 54.641 53.050 -0.125 0.000 0.849 15 N CB 0.176 38.614 38.487 -0.082 0.000 1.012 15 N HN 0.100 nan 8.380 nan 0.000 0.423 16 V N 1.575 121.406 119.914 -0.139 0.000 2.490 16 V HA -0.133 3.988 4.120 0.001 0.000 0.250 16 V C 2.606 178.610 176.094 -0.150 0.000 1.061 16 V CA 1.709 63.936 62.300 -0.121 0.000 1.064 16 V CB -1.058 30.706 31.823 -0.098 0.000 0.670 16 V HN 0.422 nan 8.190 nan 0.000 0.461 17 A N -0.003 122.681 122.820 -0.228 0.000 2.066 17 A HA 0.198 4.518 4.320 0.001 0.000 0.218 17 A C 2.130 179.624 177.584 -0.150 0.000 1.157 17 A CA 1.302 53.209 52.037 -0.217 0.000 0.670 17 A CB -0.384 18.422 19.000 -0.322 0.000 0.804 17 A HN 0.585 nan 8.150 nan 0.000 0.453 18 A N -1.704 121.035 122.820 -0.136 0.000 2.302 18 A HA 0.235 4.555 4.320 0.001 0.000 0.219 18 A C 1.523 179.062 177.584 -0.074 0.000 1.243 18 A CA 0.306 52.285 52.037 -0.096 0.000 0.856 18 A CB -0.020 18.926 19.000 -0.090 0.000 0.893 18 A HN 0.368 nan 8.150 nan 0.000 0.491 19 Q N -2.005 117.750 119.800 -0.076 0.000 2.140 19 Q HA 0.301 4.642 4.340 0.001 0.000 0.227 19 Q C 1.640 177.609 176.000 -0.051 0.000 0.798 19 Q CA 0.789 56.557 55.803 -0.057 0.000 0.987 19 Q CB 0.787 29.492 28.738 -0.055 0.000 1.161 19 Q HN 0.586 nan 8.270 nan 0.000 0.480 20 A N 0.767 123.551 122.820 -0.060 0.000 1.887 20 A HA 0.082 4.403 4.320 0.001 0.000 0.212 20 A C 2.069 179.627 177.584 -0.044 0.000 1.198 20 A CA 1.195 53.202 52.037 -0.050 0.000 0.628 20 A CB -0.776 18.190 19.000 -0.056 0.000 0.847 20 A HN 0.246 nan 8.150 nan 0.000 0.449 21 I N -0.979 119.561 120.570 -0.050 0.000 3.334 21 I HA 0.332 4.502 4.170 0.001 0.000 0.282 21 I C 2.303 178.398 176.117 -0.036 0.000 1.313 21 I CA 1.954 63.229 61.300 -0.042 0.000 1.396 21 I CB -2.107 35.865 38.000 -0.047 0.000 1.054 21 I HN 0.596 nan 8.210 nan 0.000 0.495 22 R N -0.708 119.770 120.500 -0.037 0.000 2.513 22 R HA 0.787 5.127 4.340 0.001 0.000 0.245 22 R C 0.952 177.236 176.300 -0.027 0.000 0.908 22 R CA 1.332 57.413 56.100 -0.031 0.000 1.023 22 R CB -0.643 29.636 30.300 -0.034 0.000 1.338 22 R HN 1.710 nan 8.270 nan 0.000 0.575 27 T N 1.948 116.498 114.554 -0.006 0.000 3.366 27 T HA 0.162 4.512 4.350 0.001 0.000 0.249 27 T C 0.901 175.597 174.700 -0.006 0.000 1.028 27 T CA 0.794 62.890 62.100 -0.006 0.000 0.938 27 T CB -0.378 68.486 68.868 -0.005 0.000 1.046 27 T HN 0.539 nan 8.240 nan 0.000 0.587 28 E N 1.504 121.700 120.200 -0.006 0.000 2.013 28 E HA 0.143 4.494 4.350 0.001 0.000 0.196 28 E C 0.738 177.334 176.600 -0.007 0.000 0.964 28 E CA 0.243 56.639 56.400 -0.006 0.000 0.854 28 E CB -0.135 29.562 29.700 -0.006 0.000 0.816 28 E HN 0.316 nan 8.360 nan 0.000 0.489 29 L N 1.862 123.081 121.223 -0.008 0.000 3.240 29 L HA -0.029 4.312 4.340 0.001 0.000 0.241 29 L C 0.278 177.142 176.870 -0.010 0.000 1.473 29 L CA 0.492 55.327 54.840 -0.008 0.000 1.114 29 L CB -0.503 41.551 42.059 -0.009 0.000 1.479 29 L HN 0.285 nan 8.230 nan 0.000 0.451 30 Q N 0.499 120.294 119.800 -0.009 0.000 3.825 30 Q HA 0.095 4.435 4.340 0.001 0.000 0.218 30 Q C -0.101 175.894 176.000 -0.008 0.000 0.882 30 Q CA -0.140 55.657 55.803 -0.010 0.000 0.766 30 Q CB 1.131 29.863 28.738 -0.010 0.000 1.497 30 Q HN 0.319 nan 8.270 nan 0.000 0.428 31 T N -0.628 113.922 114.554 -0.008 0.000 2.680 31 T HA 0.246 4.597 4.350 0.001 0.000 0.314 31 T C 1.507 176.203 174.700 -0.007 0.000 1.045 31 T CA 0.900 62.995 62.100 -0.007 0.000 1.025 31 T CB 0.736 69.601 68.868 -0.006 0.000 1.000 31 T HN 0.611 nan 8.240 nan 0.000 0.535 32 A N 1.277 124.093 122.820 -0.006 0.000 1.892 32 A HA -0.095 4.226 4.320 0.001 0.000 0.218 32 A C 2.520 180.100 177.584 -0.006 0.000 1.188 32 A CA 2.629 54.663 52.037 -0.005 0.000 0.631 32 A CB -1.293 17.705 19.000 -0.004 0.000 0.822 32 A HN 1.046 nan 8.150 nan 0.000 0.447 33 S N -0.849 114.847 115.700 -0.007 0.000 2.607 33 S HA 0.076 4.546 4.470 0.001 0.000 0.224 33 S C 1.450 176.043 174.600 -0.011 0.000 0.969 33 S CA 0.849 59.044 58.200 -0.008 0.000 0.927 33 S CB -0.283 62.913 63.200 -0.008 0.000 0.772 33 S HN 0.225 nan 8.310 nan 0.000 0.533 34 V N 2.279 122.186 119.914 -0.012 0.000 2.302 34 V HA 0.008 4.128 4.120 0.001 0.000 0.243 34 V C 2.188 178.272 176.094 -0.016 0.000 1.036 34 V CA 1.583 63.874 62.300 -0.015 0.000 1.020 34 V CB -0.806 31.008 31.823 -0.014 0.000 0.657 34 V HN 0.755 nan 8.190 nan 0.000 0.453 35 L N -1.549 119.666 121.223 -0.013 0.000 2.693 35 L HA 0.267 4.607 4.340 0.001 0.000 0.242 35 L C 1.159 178.022 176.870 -0.012 0.000 1.157 35 L CA 1.062 55.894 54.840 -0.013 0.000 0.929 35 L CB -0.739 41.315 42.059 -0.010 0.000 1.103 35 L HN 0.165 nan 8.230 nan 0.000 0.430 36 N N 0.040 118.733 118.700 -0.013 0.000 2.211 36 N HA 0.051 4.792 4.740 0.001 0.000 0.216 36 N C 1.644 177.145 175.510 -0.016 0.000 1.240 36 N CA 0.005 53.048 53.050 -0.013 0.000 0.895 36 N CB 0.150 38.632 38.487 -0.009 0.000 1.102 36 N HN 0.336 nan 8.380 nan 0.000 0.498 37 R N 0.141 120.630 120.500 -0.018 0.000 2.189 37 R HA 0.156 4.497 4.340 0.001 0.000 0.223 37 R C 0.533 176.816 176.300 -0.027 0.000 1.092 37 R CA 1.360 57.446 56.100 -0.022 0.000 0.989 37 R CB 0.018 30.305 30.300 -0.023 0.000 0.876 37 R HN -0.013 nan 8.270 nan 0.000 0.457 38 S N -0.211 115.473 115.700 -0.026 0.000 2.486 38 S HA 0.064 4.535 4.470 0.001 0.000 0.220 38 S C 0.783 175.365 174.600 -0.031 0.000 1.011 38 S CA 0.730 58.912 58.200 -0.029 0.000 0.921 38 S CB 0.627 63.811 63.200 -0.026 0.000 0.785 38 S HN 0.589 nan 8.310 nan 0.000 0.517 39 Q N 0.788 120.571 119.800 -0.028 0.000 2.256 39 Q HA 0.686 5.026 4.340 0.001 0.000 0.257 39 Q C -0.347 175.627 176.000 -0.043 0.000 0.936 39 Q CA -0.226 55.558 55.803 -0.031 0.000 0.903 39 Q CB 0.377 29.103 28.738 -0.020 0.000 1.263 39 Q HN 0.439 nan 8.270 nan 0.000 0.440 40 T N 0.952 115.467 114.554 -0.066 0.000 2.890 40 T HA 0.519 4.870 4.350 0.001 0.000 0.295 40 T C -0.614 173.993 174.700 -0.155 0.000 0.993 40 T CA -0.686 61.356 62.100 -0.096 0.000 0.979 40 T CB 0.677 69.481 68.868 -0.107 0.000 0.967 40 T HN 0.521 nan 8.240 nan 0.000 0.441 41 D N 2.815 123.143 120.400 -0.121 0.000 3.134 41 D HA 0.447 5.088 4.640 0.001 0.000 0.248 41 D C 0.259 176.416 176.300 -0.237 0.000 1.273 41 D CA 0.113 54.032 54.000 -0.136 0.000 0.904 41 D CB 0.315 41.135 40.800 0.033 0.000 1.089 41 D HN 0.729 nan 8.370 nan 0.000 0.478 42 A N 0.862 123.408 122.820 -0.456 0.000 2.304 42 A HA 0.639 4.960 4.320 0.001 0.000 0.314 42 A C -0.847 176.433 177.584 -0.508 0.000 1.187 42 A CA -0.627 51.226 52.037 -0.306 0.000 0.810 42 A CB 0.567 19.482 19.000 -0.142 0.000 1.183 42 A HN 0.123 nan 8.150 nan 0.000 0.487 43 F N 2.515 122.514 119.950 0.082 0.000 2.499 43 F HA 0.390 4.918 4.527 0.000 0.000 0.333 43 F C -0.206 175.659 175.800 0.108 0.000 1.138 43 F CA -0.622 57.425 58.000 0.078 0.000 0.945 43 F CB 1.428 40.440 39.000 0.020 0.000 1.181 43 F HN 0.634 nan 8.300 nan 0.000 0.435 44 Y N 0.532 120.930 120.300 0.162 0.000 2.365 44 Y HA 0.653 5.203 4.550 0.000 0.000 0.340 44 Y C -0.425 175.558 175.900 0.138 0.000 1.016 44 Y CA -1.016 57.154 58.100 0.117 0.000 1.196 44 Y CB 0.473 38.974 38.460 0.069 0.000 1.167 44 Y HN 0.462 nan 8.280 nan 0.000 0.509 45 T N 5.833 120.476 114.554 0.149 0.000 2.770 45 T HA 0.214 4.564 4.350 0.001 0.000 0.283 45 T C -0.447 174.404 174.700 0.253 0.000 0.988 45 T CA -0.656 61.523 62.100 0.132 0.000 0.957 45 T CB 1.005 70.006 68.868 0.222 0.000 0.930 45 T HN 0.802 nan 8.240 nan 0.000 0.443 46 Q N 2.031 121.939 119.800 0.181 0.000 2.394 46 Q HA 0.384 4.725 4.340 0.001 0.000 0.248 46 Q C -1.502 174.651 176.000 0.256 0.000 0.992 46 Q CA -0.100 55.832 55.803 0.215 0.000 0.888 46 Q CB 0.535 29.353 28.738 0.135 0.000 1.257 46 Q HN 0.638 nan 8.270 nan 0.000 0.462 47 Y N 0.201 120.524 120.300 0.039 0.000 2.504 47 Y HA 0.616 5.167 4.550 0.002 0.000 0.344 47 Y C -0.548 175.366 175.900 0.023 0.000 1.023 47 Y CA -0.308 57.808 58.100 0.026 0.000 1.020 47 Y CB 2.061 40.538 38.460 0.028 0.000 1.282 47 Y HN 0.545 nan 8.280 nan 0.000 0.454 48 K N 1.314 121.752 120.400 0.062 0.000 2.550 48 K HA 0.713 5.033 4.320 0.001 0.000 0.252 48 K C -0.098 176.518 176.600 0.026 0.000 0.943 48 K CA -0.186 56.129 56.287 0.047 0.000 0.806 48 K CB 0.368 32.878 32.500 0.016 0.000 1.289 48 K HN 1.757 nan 8.250 nan 0.000 0.435 54 S N -0.566 114.842 115.700 -0.487 0.000 2.596 54 S HA 0.546 5.017 4.470 0.001 0.000 0.260 54 S C 1.029 175.340 174.600 -0.481 0.000 1.336 54 S CA 1.521 59.093 58.200 -1.046 0.000 0.993 54 S CB 0.888 63.526 63.200 -0.938 0.000 0.923 54 S HN 1.835 nan 8.310 nan 0.000 0.567 55 E N 1.436 121.382 120.200 -0.424 0.000 3.161 55 E HA 0.440 4.791 4.350 0.001 0.000 0.197 55 E C -2.150 174.364 176.600 -0.144 0.000 1.204 55 E CA 0.123 56.406 56.400 -0.195 0.000 1.180 55 E CB -1.368 28.267 29.700 -0.108 0.000 2.346 55 E HN 0.740 nan 8.360 nan 0.000 0.537 56 P HA 0.388 nan 4.420 nan 0.000 0.309 56 P C -0.294 176.955 177.300 -0.084 0.000 1.302 56 P CA 0.061 63.115 63.100 -0.077 0.000 0.835 56 P CB 1.074 32.749 31.700 -0.041 0.000 1.324 57 T N 0.726 115.234 114.554 -0.076 0.000 2.940 57 T HA 0.233 4.583 4.350 0.001 0.000 0.309 57 T C -1.999 172.630 174.700 -0.118 0.000 1.056 57 T CA -1.019 61.030 62.100 -0.086 0.000 1.137 57 T CB -0.746 68.079 68.868 -0.072 0.000 0.976 57 T HN 0.222 nan 8.240 nan 0.000 0.547 58 P HA 0.412 nan 4.420 nan 0.000 0.281 58 P C -0.263 176.961 177.300 -0.128 0.000 1.286 58 P CA -0.248 62.780 63.100 -0.120 0.000 0.772 58 P CB 0.143 31.800 31.700 -0.071 0.000 0.862 59 I N 1.117 121.523 120.570 -0.273 0.000 2.607 59 I HA 0.760 4.930 4.170 0.001 0.000 0.305 59 I C 1.015 177.202 176.117 0.116 0.000 0.995 59 I CA -0.913 60.296 61.300 -0.152 0.000 1.148 59 I CB 0.143 37.956 38.000 -0.312 0.000 1.323 59 I HN 0.567 nan 8.210 nan 0.000 0.461 60 T N 2.659 117.386 114.554 0.289 0.000 2.932 60 T HA 0.598 4.949 4.350 0.001 0.000 0.312 60 T C 0.752 175.563 174.700 0.184 0.000 1.071 60 T CA 0.439 62.647 62.100 0.179 0.000 1.128 60 T CB -0.321 68.629 68.868 0.137 0.000 0.984 60 T HN 1.816 nan 8.240 nan 0.000 0.549 61 K N 0.000 120.424 120.400 0.040 0.000 2.780 61 K HA 0.000 4.321 4.320 0.001 0.000 0.191 61 K CA 0.000 56.338 56.287 0.084 0.000 0.838 61 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543