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 3oee_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 0.000 176.143 176.117 0.043 0.000 1.063 8 I CA 0.000 61.323 61.300 0.038 0.000 1.566 8 I CB 0.000 38.036 38.000 0.060 0.000 1.214 9 S N 2.074 117.814 115.700 0.068 0.000 2.661 9 S HA 0.677 5.148 4.470 0.002 0.000 0.285 9 S C 0.600 175.300 174.600 0.166 0.000 1.138 9 S CA 0.198 58.452 58.200 0.090 0.000 0.855 9 S CB 1.386 64.626 63.200 0.067 0.000 1.136 9 S HN 2.114 nan 8.310 nan 0.000 0.484 10 Y N 1.469 121.810 120.300 0.068 0.000 2.193 10 Y HA -0.088 4.463 4.550 0.002 0.000 0.285 10 Y C 2.415 178.409 175.900 0.156 0.000 1.166 10 Y CA 2.365 60.549 58.100 0.139 0.000 1.181 10 Y CB -0.843 37.662 38.460 0.074 0.000 0.976 10 Y HN 0.875 nan 8.280 nan 0.000 0.520 11 A N 0.113 122.989 122.820 0.093 0.000 1.855 11 A HA -0.065 4.256 4.320 0.002 0.000 0.215 11 A C 2.428 179.981 177.584 -0.052 0.000 1.191 11 A CA 1.907 53.933 52.037 -0.018 0.000 0.613 11 A CB -1.506 17.509 19.000 0.027 0.000 0.829 11 A HN 0.543 nan 8.150 nan 0.000 0.442 12 A N -1.500 121.323 122.820 0.004 0.000 1.969 12 A HA -0.036 4.286 4.320 0.002 0.000 0.218 12 A C 2.106 179.693 177.584 0.006 0.000 1.169 12 A CA 1.529 53.564 52.037 -0.004 0.000 0.635 12 A CB -0.826 18.180 19.000 0.011 0.000 0.810 12 A HN 0.832 nan 8.150 nan 0.000 0.445 13 Y N 0.400 120.651 120.300 -0.082 0.000 2.097 13 Y HA -0.207 4.344 4.550 0.002 0.000 0.282 13 Y C 1.909 177.733 175.900 -0.126 0.000 1.152 13 Y CA 1.944 59.994 58.100 -0.084 0.000 1.136 13 Y CB -0.369 38.054 38.460 -0.061 0.000 0.975 13 Y HN 0.182 nan 8.280 nan 0.000 0.498 14 L N 1.084 122.009 121.223 -0.498 0.000 2.081 14 L HA -0.310 4.032 4.340 0.002 0.000 0.212 14 L C 2.624 179.281 176.870 -0.357 0.000 1.080 14 L CA 1.860 56.354 54.840 -0.577 0.000 0.754 14 L CB -0.807 40.977 42.059 -0.459 0.000 0.893 14 L HN 0.529 nan 8.230 nan 0.000 0.433 15 N N 0.145 118.708 118.700 -0.227 0.000 2.166 15 N HA -0.165 4.576 4.740 0.002 0.000 0.186 15 N C 1.709 177.136 175.510 -0.138 0.000 1.019 15 N CA 1.764 54.725 53.050 -0.148 0.000 0.856 15 N CB 0.177 38.607 38.487 -0.095 0.000 0.993 15 N HN 0.165 nan 8.380 nan 0.000 0.426 16 V N 1.080 120.907 119.914 -0.144 0.000 2.515 16 V HA -0.079 4.043 4.120 0.002 0.000 0.250 16 V C 2.300 178.312 176.094 -0.138 0.000 1.058 16 V CA 1.707 63.942 62.300 -0.109 0.000 1.064 16 V CB -0.915 30.870 31.823 -0.063 0.000 0.675 16 V HN 0.379 nan 8.190 nan 0.000 0.461 17 A N -0.555 122.125 122.820 -0.232 0.000 2.278 17 A HA 0.560 4.882 4.320 0.002 0.000 0.212 17 A C 1.877 179.360 177.584 -0.169 0.000 1.213 17 A CA 0.888 52.794 52.037 -0.218 0.000 0.840 17 A CB -0.257 18.538 19.000 -0.340 0.000 0.866 17 A HN 0.556 nan 8.150 nan 0.000 0.489 18 A N -1.930 120.799 122.820 -0.151 0.000 2.469 18 A HA 0.293 4.615 4.320 0.002 0.000 0.245 18 A C 1.518 179.053 177.584 -0.081 0.000 1.221 18 A CA 0.208 52.177 52.037 -0.113 0.000 0.946 18 A CB 0.170 19.099 19.000 -0.119 0.000 1.049 18 A HN 0.310 nan 8.150 nan 0.000 0.529 19 Q N -1.551 118.203 119.800 -0.077 0.000 2.211 19 Q HA 0.310 4.651 4.340 0.002 0.000 0.242 19 Q C 1.633 177.606 176.000 -0.045 0.000 0.825 19 Q CA 0.802 56.573 55.803 -0.054 0.000 0.951 19 Q CB 0.825 29.534 28.738 -0.048 0.000 1.130 19 Q HN 0.572 nan 8.270 nan 0.000 0.496 20 A N 0.502 123.290 122.820 -0.054 0.000 1.943 20 A HA 0.051 4.372 4.320 0.002 0.000 0.213 20 A C 2.210 179.770 177.584 -0.041 0.000 1.181 20 A CA 1.183 53.195 52.037 -0.042 0.000 0.653 20 A CB -0.825 18.147 19.000 -0.045 0.000 0.833 20 A HN 0.275 nan 8.150 nan 0.000 0.451 21 I N -0.261 120.278 120.570 -0.051 0.000 2.286 21 I HA -0.020 4.152 4.170 0.002 0.000 0.248 21 I C 2.794 178.888 176.117 -0.037 0.000 1.115 21 I CA 2.589 63.862 61.300 -0.045 0.000 1.392 21 I CB -2.105 35.862 38.000 -0.055 0.000 1.065 21 I HN 0.603 nan 8.210 nan 0.000 0.418 22 R N 0.508 120.985 120.500 -0.039 0.000 2.119 22 R HA 0.502 4.843 4.340 0.002 0.000 0.222 22 R C 1.719 178.004 176.300 -0.025 0.000 1.088 22 R CA 1.599 57.680 56.100 -0.032 0.000 0.984 22 R CB -1.386 28.894 30.300 -0.034 0.000 0.884 22 R HN 1.308 nan 8.270 nan 0.000 0.447 27 T N 0.625 115.175 114.554 -0.006 0.000 2.995 27 T HA -0.112 4.239 4.350 0.002 0.000 0.269 27 T C 1.736 176.432 174.700 -0.006 0.000 1.091 27 T CA 1.885 63.981 62.100 -0.006 0.000 1.128 27 T CB 0.006 68.871 68.868 -0.005 0.000 0.891 27 T HN 0.827 nan 8.240 nan 0.000 0.492 28 E N 1.403 121.599 120.200 -0.006 0.000 2.107 28 E HA 0.025 4.376 4.350 0.002 0.000 0.191 28 E C 1.773 178.369 176.600 -0.006 0.000 0.982 28 E CA 0.714 57.111 56.400 -0.006 0.000 0.809 28 E CB -0.431 29.266 29.700 -0.005 0.000 0.756 28 E HN 0.367 nan 8.360 nan 0.000 0.459 29 L N 0.605 121.824 121.223 -0.007 0.000 2.592 29 L HA 0.090 4.431 4.340 0.002 0.000 0.227 29 L C 1.356 178.220 176.870 -0.010 0.000 1.127 29 L CA 0.026 54.861 54.840 -0.008 0.000 0.884 29 L CB 0.180 42.233 42.059 -0.009 0.000 1.065 29 L HN 0.166 nan 8.230 nan 0.000 0.457 30 Q N 0.874 120.668 119.800 -0.009 0.000 3.179 30 Q HA 0.025 4.366 4.340 0.002 0.000 0.328 30 Q C 0.624 176.618 176.000 -0.010 0.000 1.336 30 Q CA -0.134 55.662 55.803 -0.010 0.000 0.939 30 Q CB 0.059 28.791 28.738 -0.010 0.000 1.658 30 Q HN 0.118 nan 8.270 nan 0.000 0.486 31 T N -1.109 113.439 114.554 -0.010 0.000 2.788 31 T HA 0.055 4.406 4.350 0.002 0.000 0.333 31 T C 1.376 176.070 174.700 -0.010 0.000 1.090 31 T CA 0.494 62.589 62.100 -0.009 0.000 1.094 31 T CB 0.705 69.567 68.868 -0.009 0.000 0.999 31 T HN 0.612 nan 8.240 nan 0.000 0.549 32 A N 2.104 124.919 122.820 -0.009 0.000 1.892 32 A HA -0.081 4.240 4.320 0.002 0.000 0.218 32 A C 2.409 179.987 177.584 -0.011 0.000 1.188 32 A CA 2.466 54.498 52.037 -0.009 0.000 0.631 32 A CB -1.207 17.789 19.000 -0.007 0.000 0.822 32 A HN 1.182 nan 8.150 nan 0.000 0.447 33 S N -1.164 114.529 115.700 -0.011 0.000 2.754 33 S HA 0.252 4.724 4.470 0.002 0.000 0.223 33 S C 1.123 175.713 174.600 -0.016 0.000 0.951 33 S CA 0.545 58.736 58.200 -0.013 0.000 0.954 33 S CB 0.219 63.411 63.200 -0.013 0.000 0.780 33 S HN 0.189 nan 8.310 nan 0.000 0.509 34 V N 1.443 121.348 119.914 -0.015 0.000 2.521 34 V HA 0.054 4.176 4.120 0.002 0.000 0.239 34 V C 2.235 178.318 176.094 -0.018 0.000 1.053 34 V CA 1.150 63.440 62.300 -0.017 0.000 1.073 34 V CB -0.417 31.396 31.823 -0.017 0.000 0.746 34 V HN 0.595 nan 8.190 nan 0.000 0.476 35 L N 0.206 121.420 121.223 -0.015 0.000 2.127 35 L HA -0.140 4.202 4.340 0.002 0.000 0.211 35 L C 2.217 179.077 176.870 -0.015 0.000 1.089 35 L CA 1.672 56.504 54.840 -0.014 0.000 0.757 35 L CB -1.253 40.800 42.059 -0.010 0.000 0.899 35 L HN 0.272 nan 8.230 nan 0.000 0.434 36 N N 0.842 119.533 118.700 -0.016 0.000 2.058 36 N HA -0.197 4.544 4.740 0.002 0.000 0.191 36 N C 1.977 177.473 175.510 -0.023 0.000 1.037 36 N CA 1.525 54.564 53.050 -0.018 0.000 0.848 36 N CB -0.446 38.031 38.487 -0.017 0.000 1.021 36 N HN 0.377 nan 8.380 nan 0.000 0.422 37 R N 0.572 121.058 120.500 -0.024 0.000 2.152 37 R HA 0.085 4.427 4.340 0.002 0.000 0.232 37 R C 0.641 176.923 176.300 -0.030 0.000 1.117 37 R CA 1.020 57.104 56.100 -0.028 0.000 0.981 37 R CB -0.119 30.164 30.300 -0.028 0.000 0.870 37 R HN 0.033 nan 8.270 nan 0.000 0.451 38 S N 0.118 115.802 115.700 -0.027 0.000 2.710 38 S HA 0.133 4.604 4.470 0.002 0.000 0.224 38 S C 0.247 174.833 174.600 -0.022 0.000 0.948 38 S CA 0.422 58.606 58.200 -0.026 0.000 0.949 38 S CB 0.731 63.916 63.200 -0.023 0.000 0.778 38 S HN 0.561 nan 8.310 nan 0.000 0.498 39 Q N -0.332 119.454 119.800 -0.024 0.000 2.553 39 Q HA 0.823 5.164 4.340 0.002 0.000 0.293 39 Q C -0.544 175.436 176.000 -0.034 0.000 1.038 39 Q CA -0.424 55.365 55.803 -0.022 0.000 0.777 39 Q CB 1.131 29.859 28.738 -0.017 0.000 1.487 39 Q HN 0.370 nan 8.270 nan 0.000 0.426 40 T N 0.811 115.341 114.554 -0.040 0.000 3.225 40 T HA 0.537 4.888 4.350 0.002 0.000 0.356 40 T C -1.444 173.191 174.700 -0.108 0.000 1.460 40 T CA -0.218 61.839 62.100 -0.071 0.000 1.126 40 T CB 0.985 69.811 68.868 -0.069 0.000 1.321 40 T HN 0.547 nan 8.240 nan 0.000 0.478 41 D N 2.151 122.442 120.400 -0.180 0.000 3.123 41 D HA 0.482 5.123 4.640 0.002 0.000 0.305 41 D C 0.201 176.076 176.300 -0.707 0.000 1.373 41 D CA -0.180 53.617 54.000 -0.340 0.000 0.889 41 D CB 0.819 41.493 40.800 -0.209 0.000 1.070 41 D HN 0.793 nan 8.370 nan 0.000 0.494 42 A N 0.856 123.334 122.820 -0.569 0.000 2.303 42 A HA 0.645 4.966 4.320 0.002 0.000 0.320 42 A C -0.672 176.650 177.584 -0.435 0.000 1.192 42 A CA -0.638 51.089 52.037 -0.516 0.000 0.821 42 A CB 0.555 19.437 19.000 -0.197 0.000 1.188 42 A HN 0.159 nan 8.150 nan 0.000 0.492 43 F N 2.242 122.228 119.950 0.061 0.000 2.427 43 F HA 0.474 5.002 4.527 0.002 0.000 0.346 43 F C -0.031 175.817 175.800 0.080 0.000 1.120 43 F CA -0.763 57.262 58.000 0.043 0.000 1.033 43 F CB 1.198 40.186 39.000 -0.020 0.000 1.126 43 F HN 0.636 nan 8.300 nan 0.000 0.462 44 Y N -0.050 120.350 120.300 0.167 0.000 2.320 44 Y HA 0.756 5.307 4.550 0.002 0.000 0.334 44 Y C -0.591 175.375 175.900 0.110 0.000 1.055 44 Y CA -1.333 56.824 58.100 0.095 0.000 1.143 44 Y CB 0.828 39.324 38.460 0.060 0.000 1.193 44 Y HN 0.502 nan 8.280 nan 0.000 0.477 45 T N 4.705 119.343 114.554 0.139 0.000 2.881 45 T HA 0.218 4.569 4.350 0.002 0.000 0.291 45 T C -0.940 173.887 174.700 0.212 0.000 0.990 45 T CA -0.812 61.367 62.100 0.131 0.000 0.976 45 T CB 1.339 70.317 68.868 0.183 0.000 0.970 45 T HN 0.792 nan 8.240 nan 0.000 0.438 46 Q N 2.241 122.174 119.800 0.222 0.000 2.286 46 Q HA 0.297 4.638 4.340 0.002 0.000 0.257 46 Q C -1.439 174.753 176.000 0.319 0.000 0.941 46 Q CA -0.367 55.571 55.803 0.225 0.000 0.912 46 Q CB 0.497 29.333 28.738 0.162 0.000 1.192 46 Q HN 0.585 nan 8.270 nan 0.000 0.410 47 Y N 2.234 122.557 120.300 0.039 0.000 2.345 47 Y HA 0.387 4.938 4.550 0.002 0.000 0.331 47 Y C 0.206 176.120 175.900 0.022 0.000 0.959 47 Y CA -0.473 57.643 58.100 0.027 0.000 1.204 47 Y CB 1.128 39.604 38.460 0.027 0.000 1.135 47 Y HN 0.579 nan 8.280 nan 0.000 0.477 48 K N 1.751 122.159 120.400 0.013 0.000 2.123 48 K HA 0.808 5.130 4.320 0.002 0.000 0.259 48 K C 0.475 177.059 176.600 -0.026 0.000 0.960 48 K CA 0.075 56.365 56.287 0.005 0.000 0.872 48 K CB -0.098 32.397 32.500 -0.008 0.000 1.079 48 K HN 1.420 nan 8.250 nan 0.000 0.440 54 S N -1.839 113.555 115.700 -0.510 0.000 2.739 54 S HA 0.896 5.368 4.470 0.002 0.000 0.306 54 S C 0.173 174.499 174.600 -0.458 0.000 1.115 54 S CA 1.308 58.923 58.200 -0.976 0.000 0.985 54 S CB 1.523 64.166 63.200 -0.927 0.000 1.133 54 S HN 2.099 nan 8.310 nan 0.000 0.541 55 E N 0.540 120.526 120.200 -0.358 0.000 2.249 55 E HA 0.674 5.025 4.350 0.002 0.000 0.170 55 E C -2.878 173.693 176.600 -0.048 0.000 0.969 55 E CA -0.673 55.655 56.400 -0.120 0.000 0.844 55 E CB -1.050 28.625 29.700 -0.041 0.000 2.113 55 E HN 0.595 nan 8.360 nan 0.000 0.438 56 P HA 0.127 nan 4.420 nan 0.000 0.295 56 P C 0.427 177.713 177.300 -0.023 0.000 1.300 56 P CA 0.491 63.584 63.100 -0.012 0.000 0.801 56 P CB -0.246 31.458 31.700 0.005 0.000 1.420 57 T N 1.090 115.617 114.554 -0.045 0.000 2.902 57 T HA 0.189 4.540 4.350 0.002 0.000 0.301 57 T C -2.195 172.427 174.700 -0.131 0.000 1.012 57 T CA -1.212 60.840 62.100 -0.080 0.000 1.151 57 T CB -0.775 68.043 68.868 -0.084 0.000 0.946 57 T HN 0.181 nan 8.240 nan 0.000 0.542 58 P HA 0.426 nan 4.420 nan 0.000 0.281 58 P C -0.469 176.681 177.300 -0.251 0.000 1.286 58 P CA -0.255 62.741 63.100 -0.174 0.000 0.772 58 P CB 0.276 31.908 31.700 -0.113 0.000 0.862 59 I N 1.019 121.335 120.570 -0.424 0.000 2.493 59 I HA 0.756 4.927 4.170 0.002 0.000 0.298 59 I C 0.937 177.040 176.117 -0.023 0.000 0.998 59 I CA -0.978 60.134 61.300 -0.313 0.000 1.137 59 I CB 0.471 38.220 38.000 -0.417 0.000 1.310 59 I HN 0.490 nan 8.210 nan 0.000 0.445 60 T N 3.690 118.373 114.554 0.215 0.000 2.775 60 T HA 0.608 4.959 4.350 0.002 0.000 0.281 60 T C 0.733 175.631 174.700 0.330 0.000 0.908 60 T CA 0.340 62.675 62.100 0.393 0.000 1.123 60 T CB -0.944 68.135 68.868 0.352 0.000 0.879 60 T HN 1.749 nan 8.240 nan 0.000 0.547 61 K N 0.000 120.641 120.400 0.401 0.000 2.780 61 K HA 0.000 4.321 4.320 0.002 0.000 0.191 61 K CA 0.000 56.467 56.287 0.300 0.000 0.838 61 K CB 0.000 32.603 32.500 0.172 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543