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 2xok_1_I DATA FIRST_RESID 8 DATA SEQUENCE MSYAAYLNVA AQAIRSSXXT ELQTASVTNR SQTDAFYTQY KNXXXASEPT DATA SEQUENCE PMTK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.272 176.300 -0.046 0.000 1.140 8 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 8 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 9 S N -0.724 114.986 115.700 0.017 0.000 2.585 9 S HA 0.078 4.548 4.470 0.001 0.000 0.233 9 S C 1.377 176.124 174.600 0.245 0.000 1.478 9 S CA 2.200 60.457 58.200 0.096 0.000 1.761 9 S CB -0.444 62.806 63.200 0.083 0.000 0.471 9 S HN 1.477 nan 8.310 nan 0.000 0.368 10 Y N 0.364 120.761 120.300 0.162 0.000 2.382 10 Y HA 0.380 4.931 4.550 0.001 0.000 0.292 10 Y C 2.396 178.359 175.900 0.104 0.000 1.151 10 Y CA 0.994 59.191 58.100 0.161 0.000 1.198 10 Y CB -1.100 37.373 38.460 0.022 0.000 1.195 10 Y HN 0.543 nan 8.280 nan 0.000 0.530 11 A N 0.895 123.842 122.820 0.211 0.000 2.001 11 A HA -0.330 3.990 4.320 0.001 0.000 0.224 11 A C 2.103 179.679 177.584 -0.014 0.000 1.203 11 A CA 2.874 54.969 52.037 0.097 0.000 0.667 11 A CB -1.437 17.619 19.000 0.093 0.000 0.823 11 A HN 0.719 nan 8.150 nan 0.000 0.473 12 A N -4.016 118.799 122.820 -0.008 0.000 2.419 12 A HA 0.394 4.714 4.320 0.001 0.000 0.233 12 A C 1.466 179.028 177.584 -0.037 0.000 1.217 12 A CA 0.601 52.620 52.037 -0.030 0.000 0.944 12 A CB -0.403 18.588 19.000 -0.016 0.000 1.025 12 A HN 0.489 nan 8.150 nan 0.000 0.524 13 Y N 1.483 121.665 120.300 -0.196 0.000 2.100 13 Y HA -0.345 4.205 4.550 0.001 0.000 0.267 13 Y C 1.452 177.251 175.900 -0.168 0.000 1.250 13 Y CA 2.635 60.622 58.100 -0.189 0.000 1.105 13 Y CB -0.247 38.019 38.460 -0.324 0.000 0.924 13 Y HN 0.329 nan 8.280 nan 0.000 0.508 14 L N -0.115 121.107 121.223 -0.001 0.000 2.645 14 L HA 0.106 4.447 4.340 0.001 0.000 0.234 14 L C 1.294 178.138 176.870 -0.043 0.000 1.165 14 L CA 0.637 55.466 54.840 -0.018 0.000 0.944 14 L CB -0.408 41.611 42.059 -0.067 0.000 1.149 14 L HN 0.311 nan 8.230 nan 0.000 0.446 15 N N -0.572 118.096 118.700 -0.053 0.000 2.177 15 N HA 0.046 4.787 4.740 0.001 0.000 0.218 15 N C 0.881 176.356 175.510 -0.058 0.000 1.182 15 N CA 0.163 53.184 53.050 -0.048 0.000 0.882 15 N CB 1.229 39.692 38.487 -0.040 0.000 1.052 15 N HN 0.230 nan 8.380 nan 0.000 0.519 16 V N 0.081 119.945 119.914 -0.084 0.000 3.219 16 V HA 0.340 4.460 4.120 0.001 0.000 0.240 16 V C 1.949 177.985 176.094 -0.096 0.000 1.222 16 V CA 0.939 63.181 62.300 -0.097 0.000 1.181 16 V CB 0.241 31.983 31.823 -0.135 0.000 0.941 16 V HN 0.248 nan 8.190 nan 0.000 0.471 17 A N -0.126 122.631 122.820 -0.104 0.000 2.172 17 A HA 0.303 4.624 4.320 0.001 0.000 0.216 17 A C 1.888 179.451 177.584 -0.034 0.000 1.154 17 A CA 1.585 53.584 52.037 -0.064 0.000 0.701 17 A CB -0.366 18.619 19.000 -0.025 0.000 0.789 17 A HN 0.840 nan 8.150 nan 0.000 0.465 18 A N -2.115 120.683 122.820 -0.037 0.000 2.431 18 A HA 0.373 4.694 4.320 0.001 0.000 0.239 18 A C 1.425 178.993 177.584 -0.028 0.000 1.230 18 A CA 0.655 52.677 52.037 -0.026 0.000 0.928 18 A CB 0.125 19.111 19.000 -0.023 0.000 1.006 18 A HN 0.460 nan 8.150 nan 0.000 0.520 19 Q N -1.965 117.813 119.800 -0.036 0.000 2.126 19 Q HA 0.359 4.700 4.340 0.001 0.000 0.233 19 Q C 1.536 177.515 176.000 -0.035 0.000 0.788 19 Q CA 0.665 56.449 55.803 -0.033 0.000 0.968 19 Q CB 0.591 29.308 28.738 -0.035 0.000 1.163 19 Q HN 0.526 nan 8.270 nan 0.000 0.471 20 A N 0.360 123.156 122.820 -0.041 0.000 1.935 20 A HA 0.088 4.409 4.320 0.001 0.000 0.214 20 A C 1.917 179.484 177.584 -0.027 0.000 1.178 20 A CA 1.119 53.134 52.037 -0.037 0.000 0.640 20 A CB -0.641 18.331 19.000 -0.046 0.000 0.825 20 A HN 0.353 nan 8.150 nan 0.000 0.447 21 I N -0.693 119.861 120.570 -0.027 0.000 3.605 21 I HA 0.391 4.562 4.170 0.001 0.000 0.301 21 I C 2.325 178.432 176.117 -0.016 0.000 1.267 21 I CA 1.532 62.821 61.300 -0.018 0.000 1.236 21 I CB -2.278 35.713 38.000 -0.015 0.000 1.010 21 I HN 0.591 nan 8.210 nan 0.000 0.491 22 R N 0.035 120.524 120.500 -0.018 0.000 2.074 22 R HA 0.406 4.746 4.340 0.001 0.000 0.218 22 R C 2.478 178.770 176.300 -0.013 0.000 1.137 22 R CA 1.747 57.838 56.100 -0.015 0.000 0.998 22 R CB -1.200 29.090 30.300 -0.017 0.000 0.895 22 R HN 0.891 nan 8.270 nan 0.000 0.442 23 S N -0.233 115.458 115.700 -0.015 0.000 2.269 23 S HA 0.581 5.052 4.470 0.001 0.000 0.167 23 S C 1.172 175.765 174.600 -0.012 0.000 1.319 23 S CA 1.854 60.047 58.200 -0.013 0.000 2.086 23 S CB -0.492 62.699 63.200 -0.015 0.000 0.582 23 S HN 1.636 nan 8.310 nan 0.000 0.360 28 E N 1.113 121.312 120.200 -0.003 0.000 3.332 28 E HA 0.455 4.806 4.350 0.001 0.000 0.315 28 E C 2.002 178.601 176.600 -0.002 0.000 0.803 28 E CA -0.446 55.953 56.400 -0.002 0.000 1.261 28 E CB -0.613 29.086 29.700 -0.002 0.000 2.649 28 E HN 0.248 nan 8.360 nan 0.000 0.554 29 L N 2.260 123.481 121.223 -0.002 0.000 2.357 29 L HA -0.209 4.131 4.340 0.001 0.000 0.220 29 L C 2.215 179.083 176.870 -0.002 0.000 1.123 29 L CA 1.252 56.090 54.840 -0.002 0.000 0.782 29 L CB -0.898 41.159 42.059 -0.002 0.000 0.910 29 L HN 0.318 nan 8.230 nan 0.000 0.442 30 Q N 0.162 119.960 119.800 -0.003 0.000 2.547 30 Q HA -0.036 4.305 4.340 0.001 0.000 0.217 30 Q C 0.061 176.060 176.000 -0.002 0.000 0.978 30 Q CA 0.410 56.212 55.803 -0.003 0.000 0.962 30 Q CB -1.066 27.670 28.738 -0.004 0.000 0.990 30 Q HN 0.426 nan 8.270 nan 0.000 0.538 31 T N 0.278 114.831 114.554 -0.001 0.000 2.754 31 T HA 0.384 4.734 4.350 0.001 0.000 0.282 31 T C 1.113 175.813 174.700 -0.000 0.000 0.923 31 T CA -0.002 62.098 62.100 -0.000 0.000 1.164 31 T CB 0.898 69.766 68.868 -0.000 0.000 0.873 31 T HN 0.490 nan 8.240 nan 0.000 0.537 32 A N 4.516 127.336 122.820 0.000 0.000 3.941 32 A HA -0.357 3.964 4.320 0.001 0.000 0.355 32 A C 2.351 179.935 177.584 0.000 0.000 1.675 32 A CA 2.587 54.625 52.037 0.001 0.000 0.874 32 A CB -2.419 16.582 19.000 0.002 0.000 1.486 32 A HN 0.976 nan 8.150 nan 0.000 0.583 33 S N -1.365 114.335 115.700 0.000 0.000 2.331 33 S HA -0.402 4.069 4.470 0.001 0.000 0.358 33 S C 1.771 176.370 174.600 -0.001 0.000 1.150 33 S CA 3.558 61.758 58.200 -0.000 0.000 1.766 33 S CB -1.302 61.898 63.200 -0.001 0.000 1.490 33 S HN 1.498 nan 8.310 nan 0.000 0.490 34 V N 1.129 121.041 119.914 -0.002 0.000 2.500 34 V HA 0.040 4.160 4.120 0.001 0.000 0.243 34 V C 2.872 178.963 176.094 -0.005 0.000 1.039 34 V CA 1.918 64.216 62.300 -0.004 0.000 1.053 34 V CB -2.031 29.789 31.823 -0.005 0.000 0.695 34 V HN 0.781 nan 8.190 nan 0.000 0.463 35 T N 0.485 115.037 114.554 -0.004 0.000 2.778 35 T HA -0.271 4.080 4.350 0.001 0.000 0.269 35 T C 1.723 176.421 174.700 -0.003 0.000 1.050 35 T CA 2.160 64.258 62.100 -0.004 0.000 1.137 35 T CB -0.470 68.396 68.868 -0.002 0.000 0.860 35 T HN 0.429 nan 8.240 nan 0.000 0.468 36 N N 0.011 118.710 118.700 -0.002 0.000 2.368 36 N HA 0.022 4.763 4.740 0.001 0.000 0.176 36 N C 1.987 177.496 175.510 -0.002 0.000 1.021 36 N CA 0.333 53.382 53.050 -0.000 0.000 0.888 36 N CB -0.133 38.355 38.487 0.002 0.000 0.995 36 N HN 0.474 nan 8.380 nan 0.000 0.437 37 R N 0.676 121.174 120.500 -0.003 0.000 2.200 37 R HA 0.066 4.407 4.340 0.001 0.000 0.234 37 R C 1.377 177.672 176.300 -0.009 0.000 1.127 37 R CA 0.968 57.065 56.100 -0.005 0.000 0.989 37 R CB 0.153 30.449 30.300 -0.006 0.000 0.869 37 R HN 0.081 nan 8.270 nan 0.000 0.459 38 S N -0.708 114.986 115.700 -0.010 0.000 2.458 38 S HA 0.006 4.476 4.470 0.001 0.000 0.223 38 S C 0.810 175.401 174.600 -0.015 0.000 1.019 38 S CA 0.700 58.892 58.200 -0.014 0.000 0.937 38 S CB 0.723 63.915 63.200 -0.014 0.000 0.788 38 S HN 0.483 nan 8.310 nan 0.000 0.511 39 Q N 1.232 121.026 119.800 -0.010 0.000 2.390 39 Q HA 0.641 4.981 4.340 0.001 0.000 0.249 39 Q C -0.268 175.727 176.000 -0.009 0.000 0.996 39 Q CA -0.177 55.620 55.803 -0.010 0.000 0.899 39 Q CB -0.205 28.531 28.738 -0.003 0.000 1.216 39 Q HN 0.486 nan 8.270 nan 0.000 0.465 40 T N 0.372 114.914 114.554 -0.019 0.000 2.797 40 T HA 0.525 4.875 4.350 0.001 0.000 0.279 40 T C -0.105 174.574 174.700 -0.035 0.000 0.991 40 T CA -0.584 61.504 62.100 -0.019 0.000 0.979 40 T CB 0.745 69.599 68.868 -0.024 0.000 0.943 40 T HN 0.523 nan 8.240 nan 0.000 0.444 41 D N 2.116 122.515 120.400 -0.002 0.000 2.525 41 D HA 0.391 5.032 4.640 0.001 0.000 0.229 41 D C 0.721 177.054 176.300 0.053 0.000 1.202 41 D CA 0.070 54.086 54.000 0.026 0.000 0.828 41 D CB 0.665 41.524 40.800 0.099 0.000 1.008 41 D HN 0.774 nan 8.370 nan 0.000 0.493 42 A N 0.285 123.078 122.820 -0.046 0.000 2.351 42 A HA 0.573 4.894 4.320 0.001 0.000 0.257 42 A C -0.531 176.943 177.584 -0.184 0.000 1.087 42 A CA 0.091 52.139 52.037 0.017 0.000 0.798 42 A CB 0.435 19.450 19.000 0.025 0.000 1.033 42 A HN 0.113 nan 8.150 nan 0.000 0.488 43 F N -0.103 119.869 119.950 0.037 0.000 2.569 43 F HA 0.474 5.001 4.527 0.000 0.000 0.312 43 F C -0.295 175.537 175.800 0.052 0.000 1.109 43 F CA -0.398 57.597 58.000 -0.008 0.000 0.919 43 F CB 1.899 40.869 39.000 -0.052 0.000 1.211 43 F HN 0.685 nan 8.300 nan 0.000 0.446 44 Y N -0.389 120.019 120.300 0.180 0.000 2.496 44 Y HA 0.905 5.455 4.550 0.001 0.000 0.331 44 Y C -0.790 175.199 175.900 0.149 0.000 1.140 44 Y CA -0.941 57.243 58.100 0.141 0.000 1.166 44 Y CB 1.836 40.345 38.460 0.082 0.000 1.249 44 Y HN 0.489 nan 8.280 nan 0.000 0.479 45 T N 2.995 117.752 114.554 0.339 0.000 3.172 45 T HA 0.165 4.515 4.350 0.001 0.000 0.320 45 T C -1.258 173.620 174.700 0.296 0.000 1.085 45 T CA -0.790 61.441 62.100 0.218 0.000 1.052 45 T CB 1.564 70.486 68.868 0.091 0.000 1.107 45 T HN 0.815 nan 8.240 nan 0.000 0.458 46 Q N 1.807 121.723 119.800 0.193 0.000 2.340 46 Q HA 0.459 4.800 4.340 0.001 0.000 0.249 46 Q C -1.446 174.557 176.000 0.004 0.000 0.957 46 Q CA -0.272 55.631 55.803 0.166 0.000 0.882 46 Q CB 0.638 29.446 28.738 0.118 0.000 1.235 46 Q HN 0.629 nan 8.270 nan 0.000 0.439 47 Y N 0.888 121.221 120.300 0.055 0.000 2.376 47 Y HA 0.526 5.077 4.550 0.002 0.000 0.340 47 Y C 0.463 176.381 175.900 0.030 0.000 0.965 47 Y CA -0.218 57.906 58.100 0.039 0.000 1.078 47 Y CB 1.637 40.118 38.460 0.035 0.000 1.193 47 Y HN 0.678 nan 8.280 nan 0.000 0.452 48 K N 0.662 121.128 120.400 0.109 0.000 2.296 48 K HA 0.774 5.094 4.320 0.001 0.000 0.243 48 K C 0.423 177.069 176.600 0.076 0.000 1.082 48 K CA -0.294 56.035 56.287 0.070 0.000 0.929 48 K CB -0.711 31.801 32.500 0.021 0.000 1.353 48 K HN 0.932 nan 8.250 nan 0.000 0.536 54 S N 0.510 116.271 115.700 0.100 0.000 2.569 54 S HA 0.520 4.991 4.470 0.001 0.000 0.274 54 S C 0.660 175.236 174.600 -0.040 0.000 1.353 54 S CA 1.270 59.495 58.200 0.041 0.000 1.023 54 S CB -0.189 63.014 63.200 0.005 0.000 0.876 54 S HN 1.634 nan 8.310 nan 0.000 0.540 55 E N 1.357 121.413 120.200 -0.240 0.000 4.145 55 E HA 0.789 5.139 4.350 0.001 0.000 0.483 55 E C -1.071 175.341 176.600 -0.315 0.000 0.739 55 E CA 0.163 56.194 56.400 -0.616 0.000 2.968 55 E CB -0.965 28.267 29.700 -0.780 0.000 2.129 55 E HN 0.723 nan 8.360 nan 0.000 0.614 56 P HA 0.664 nan 4.420 nan 0.000 0.514 56 P C 0.170 177.412 177.300 -0.098 0.000 0.834 56 P CA 2.889 65.912 63.100 -0.128 0.000 2.392 56 P CB 1.629 33.291 31.700 -0.064 0.000 1.123 57 T N -3.467 111.026 114.554 -0.101 0.000 2.800 57 T HA 0.646 4.996 4.350 0.001 0.000 0.327 57 T C -3.101 171.543 174.700 -0.093 0.000 1.838 57 T CA 0.105 62.157 62.100 -0.080 0.000 1.024 57 T CB 0.132 68.975 68.868 -0.042 0.000 1.755 57 T HN 0.262 nan 8.240 nan 0.000 0.507 58 P HA 1.081 nan 4.420 nan 0.000 0.290 58 P C -0.396 176.810 177.300 -0.156 0.000 1.283 58 P CA 0.796 63.824 63.100 -0.120 0.000 0.869 58 P CB 1.322 32.971 31.700 -0.085 0.000 1.100 59 M N -0.306 119.128 119.600 -0.277 0.000 2.490 59 M HA 0.797 5.277 4.480 0.001 0.000 0.286 59 M C 0.199 176.315 176.300 -0.307 0.000 1.185 59 M CA -0.025 55.093 55.300 -0.303 0.000 0.912 59 M CB 0.356 32.685 32.600 -0.451 0.000 1.744 59 M HN 0.862 nan 8.290 nan 0.000 0.494 60 T N 1.931 116.345 114.554 -0.233 0.000 2.930 60 T HA 0.710 5.061 4.350 0.001 0.000 0.306 60 T C 0.827 175.380 174.700 -0.246 0.000 1.045 60 T CA 0.635 62.399 62.100 -0.560 0.000 1.134 60 T CB -0.268 68.324 68.868 -0.461 0.000 0.961 60 T HN 2.240 nan 8.240 nan 0.000 0.545 61 K N 0.000 120.268 120.400 -0.220 0.000 2.780 61 K HA 0.000 4.321 4.320 0.001 0.000 0.191 61 K CA 0.000 56.349 56.287 0.103 0.000 0.838 61 K CB 0.000 32.507 32.500 0.011 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543