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 1b01_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 2.095 122.496 120.400 0.001 0.000 2.159 2 K HA 0.588 4.908 4.320 0.000 0.000 0.266 2 K C -0.920 175.680 176.600 0.000 0.000 0.975 2 K CA -0.320 55.967 56.287 0.001 0.000 0.865 2 K CB 1.840 34.341 32.500 0.001 0.000 1.087 2 K HN 0.109 nan 8.250 nan 0.000 0.446 3 K N 2.884 123.284 120.400 0.000 0.000 2.375 3 K HA 0.444 4.764 4.320 0.000 0.000 0.249 3 K C -0.280 176.320 176.600 -0.001 0.000 0.942 3 K CA -0.935 55.352 56.287 -0.001 0.000 0.806 3 K CB 2.411 34.911 32.500 -0.000 0.000 1.227 3 K HN 0.390 nan 8.250 nan 0.000 0.430 4 R N 1.310 121.809 120.500 -0.002 0.000 2.549 4 R HA 0.693 5.033 4.340 0.000 0.000 0.267 4 R C -0.419 175.879 176.300 -0.003 0.000 1.045 4 R CA -0.893 55.206 56.100 -0.002 0.000 1.115 4 R CB 0.635 30.933 30.300 -0.002 0.000 1.121 4 R HN 0.642 nan 8.270 nan 0.000 0.543 5 L N -2.836 118.385 121.223 -0.004 0.000 2.700 5 L HA 0.454 4.794 4.340 0.000 0.000 0.255 5 L C -1.451 175.415 176.870 -0.006 0.000 0.933 5 L CA -0.759 54.078 54.840 -0.005 0.000 0.920 5 L CB 2.566 44.621 42.059 -0.006 0.000 1.472 5 L HN 0.446 nan 8.230 nan 0.000 0.426 6 T N 4.487 119.038 114.554 -0.007 0.000 2.770 6 T HA 0.722 5.072 4.350 0.000 0.000 0.283 6 T C -0.050 174.645 174.700 -0.009 0.000 0.988 6 T CA -0.291 61.805 62.100 -0.007 0.000 0.957 6 T CB 0.941 69.805 68.868 -0.006 0.000 0.930 6 T HN 0.677 nan 8.240 nan 0.000 0.443 7 I N -0.095 120.469 120.570 -0.010 0.000 2.863 7 I HA 0.818 4.988 4.170 0.000 0.000 0.311 7 I C -0.405 175.705 176.117 -0.012 0.000 1.026 7 I CA -0.808 60.484 61.300 -0.013 0.000 1.077 7 I CB 2.109 40.099 38.000 -0.016 0.000 1.262 7 I HN 0.301 nan 8.210 nan 0.000 0.461 8 T N 4.606 119.152 114.554 -0.013 0.000 2.812 8 T HA 0.702 5.052 4.350 0.000 0.000 0.282 8 T C -0.472 174.219 174.700 -0.014 0.000 0.990 8 T CA -0.411 61.682 62.100 -0.012 0.000 0.960 8 T CB 1.231 70.092 68.868 -0.011 0.000 0.948 8 T HN 0.405 nan 8.240 nan 0.000 0.438 9 L N 1.413 122.628 121.223 -0.013 0.000 2.376 9 L HA 0.594 4.934 4.340 0.000 0.000 0.258 9 L C 0.435 177.298 176.870 -0.012 0.000 1.013 9 L CA -1.202 53.629 54.840 -0.015 0.000 0.822 9 L CB 2.183 44.233 42.059 -0.016 0.000 1.388 9 L HN 0.587 nan 8.230 nan 0.000 0.413 10 S N 0.396 116.088 115.700 -0.012 0.000 2.552 10 S HA -0.046 4.424 4.470 0.000 0.000 0.289 10 S C 1.078 175.673 174.600 -0.008 0.000 1.304 10 S CA -0.007 58.187 58.200 -0.010 0.000 1.063 10 S CB 0.553 63.747 63.200 -0.010 0.000 0.848 10 S HN 0.767 nan 8.310 nan 0.000 0.499 11 E N 2.650 122.846 120.200 -0.006 0.000 2.273 11 E HA -0.150 4.200 4.350 0.000 0.000 0.198 11 E C 1.720 178.317 176.600 -0.005 0.000 1.002 11 E CA 1.326 57.723 56.400 -0.005 0.000 0.828 11 E CB -0.095 29.602 29.700 -0.004 0.000 0.747 11 E HN 0.718 nan 8.360 nan 0.000 0.491 12 S N -0.990 114.707 115.700 -0.005 0.000 2.470 12 S HA -0.002 4.468 4.470 0.000 0.000 0.222 12 S C 1.881 176.478 174.600 -0.005 0.000 1.024 12 S CA 0.275 58.473 58.200 -0.004 0.000 0.931 12 S CB 0.372 63.569 63.200 -0.004 0.000 0.791 12 S HN 0.098 nan 8.310 nan 0.000 0.513 13 V N 1.688 121.597 119.914 -0.007 0.000 2.591 13 V HA 0.038 4.159 4.120 0.000 0.000 0.249 13 V C 2.332 178.420 176.094 -0.009 0.000 1.053 13 V CA 1.378 63.673 62.300 -0.009 0.000 1.068 13 V CB -0.314 31.501 31.823 -0.014 0.000 0.689 13 V HN 0.484 nan 8.190 nan 0.000 0.462 14 L N -0.037 121.181 121.223 -0.008 0.000 2.072 14 L HA -0.072 4.268 4.340 0.000 0.000 0.205 14 L C 2.303 179.170 176.870 -0.005 0.000 1.079 14 L CA 1.887 56.723 54.840 -0.007 0.000 0.752 14 L CB -0.657 41.398 42.059 -0.007 0.000 0.906 14 L HN 0.308 nan 8.230 nan 0.000 0.436 15 E N -0.783 119.415 120.200 -0.004 0.000 2.153 15 E HA -0.243 4.107 4.350 0.000 0.000 0.194 15 E C 1.696 178.295 176.600 -0.002 0.000 0.988 15 E CA 1.090 57.488 56.400 -0.003 0.000 0.811 15 E CB 0.001 29.700 29.700 -0.003 0.000 0.746 15 E HN 0.534 nan 8.360 nan 0.000 0.466 16 N N 0.586 119.284 118.700 -0.003 0.000 2.207 16 N HA -0.131 4.609 4.740 0.000 0.000 0.182 16 N C 1.800 177.309 175.510 -0.002 0.000 1.020 16 N CA 0.418 53.467 53.050 -0.002 0.000 0.858 16 N CB -0.156 38.330 38.487 -0.002 0.000 0.991 16 N HN 0.046 nan 8.380 nan 0.000 0.427 17 L N 1.534 122.755 121.223 -0.004 0.000 1.978 17 L HA -0.188 4.152 4.340 0.000 0.000 0.218 17 L C 2.061 178.930 176.870 -0.002 0.000 1.075 17 L CA 1.907 56.745 54.840 -0.004 0.000 0.767 17 L CB -1.256 40.799 42.059 -0.006 0.000 0.890 17 L HN 0.181 nan 8.230 nan 0.000 0.434 18 E N -0.042 120.157 120.200 -0.002 0.000 2.072 18 E HA -0.318 4.032 4.350 0.000 0.000 0.218 18 E C 2.308 178.908 176.600 -0.000 0.000 1.051 18 E CA 2.179 58.578 56.400 -0.001 0.000 0.880 18 E CB -0.390 29.309 29.700 -0.002 0.000 0.783 18 E HN 0.386 nan 8.360 nan 0.000 0.473 19 K N -0.297 120.103 120.400 0.000 0.000 2.015 19 K HA -0.231 4.089 4.320 0.000 0.000 0.216 19 K C 2.241 178.842 176.600 0.002 0.000 1.052 19 K CA 2.106 58.394 56.287 0.001 0.000 0.937 19 K CB -0.301 32.200 32.500 0.001 0.000 0.719 19 K HN 0.205 nan 8.250 nan 0.000 0.446 20 M N 0.051 119.652 119.600 0.002 0.000 2.082 20 M HA -0.223 4.258 4.480 0.000 0.000 0.258 20 M C 2.483 178.785 176.300 0.003 0.000 1.071 20 M CA 1.957 57.259 55.300 0.003 0.000 1.103 20 M CB -0.650 31.953 32.600 0.004 0.000 1.307 20 M HN 0.273 nan 8.290 nan 0.000 0.409 21 A N 0.068 122.889 122.820 0.002 0.000 1.908 21 A HA -0.218 4.102 4.320 0.000 0.000 0.218 21 A C 2.172 179.757 177.584 0.002 0.000 1.181 21 A CA 2.084 54.122 52.037 0.002 0.000 0.627 21 A CB -0.803 18.197 19.000 0.001 0.000 0.818 21 A HN 0.452 nan 8.150 nan 0.000 0.445 22 R N -0.126 120.375 120.500 0.001 0.000 2.097 22 R HA -0.210 4.130 4.340 0.000 0.000 0.236 22 R C 2.055 178.357 176.300 0.002 0.000 1.135 22 R CA 2.188 58.289 56.100 0.001 0.000 0.934 22 R CB -0.337 29.964 30.300 0.001 0.000 0.846 22 R HN 0.686 nan 8.270 nan 0.000 0.431 23 E N -0.544 119.657 120.200 0.002 0.000 2.268 23 E HA -0.150 4.200 4.350 0.000 0.000 0.195 23 E C 1.629 178.231 176.600 0.003 0.000 0.995 23 E CA 1.082 57.483 56.400 0.003 0.000 0.836 23 E CB 0.052 29.753 29.700 0.003 0.000 0.763 23 E HN 0.408 nan 8.360 nan 0.000 0.491 24 M N -0.447 119.155 119.600 0.003 0.000 2.495 24 M HA 0.144 4.624 4.480 0.000 0.000 0.237 24 M C 0.816 177.118 176.300 0.003 0.000 1.131 24 M CA 0.325 55.628 55.300 0.004 0.000 1.032 24 M CB 0.541 33.144 32.600 0.005 0.000 1.513 24 M HN 0.229 nan 8.290 nan 0.000 0.488 25 G N 2.514 111.316 108.800 0.003 0.000 2.356 25 G HA2 -0.240 3.720 3.960 0.000 0.000 0.296 25 G HA3 -0.240 3.720 3.960 0.000 0.000 0.296 25 G C -0.184 174.717 174.900 0.002 0.000 1.022 25 G CA 0.231 45.332 45.100 0.002 0.000 0.961 25 G HN 0.428 nan 8.290 nan 0.000 0.510 26 L N -0.174 121.051 121.223 0.002 0.000 2.313 26 L HA 0.693 5.033 4.340 0.000 0.000 0.268 26 L C 1.132 178.003 176.870 0.002 0.000 1.010 26 L CA -0.609 54.233 54.840 0.002 0.000 0.814 26 L CB 1.872 43.933 42.059 0.003 0.000 1.304 26 L HN 0.372 nan 8.230 nan 0.000 0.441 27 S N -0.341 115.360 115.700 0.001 0.000 2.652 27 S HA 0.292 4.762 4.470 0.000 0.000 0.270 27 S C 0.673 175.273 174.600 -0.000 0.000 1.243 27 S CA -0.863 57.337 58.200 0.000 0.000 0.999 27 S CB 1.504 64.704 63.200 0.000 0.000 0.973 27 S HN 0.536 nan 8.310 nan 0.000 0.544 28 K N 1.168 121.567 120.400 -0.001 0.000 2.057 28 K HA -0.068 4.252 4.320 0.000 0.000 0.207 28 K C 2.270 178.869 176.600 -0.003 0.000 1.049 28 K CA 1.412 57.698 56.287 -0.002 0.000 0.931 28 K CB -0.853 31.645 32.500 -0.004 0.000 0.714 28 K HN 0.574 nan 8.250 nan 0.000 0.440 29 S N 1.274 116.973 115.700 -0.002 0.000 2.383 29 S HA -0.150 4.320 4.470 0.000 0.000 0.229 29 S C 2.166 176.766 174.600 -0.000 0.000 1.030 29 S CA 1.386 59.585 58.200 -0.002 0.000 1.002 29 S CB -0.209 62.990 63.200 -0.001 0.000 0.829 29 S HN 0.484 nan 8.310 nan 0.000 0.467 30 A N 0.877 123.697 122.820 0.001 0.000 1.898 30 A HA 0.067 4.387 4.320 0.000 0.000 0.214 30 A C 2.082 179.668 177.584 0.004 0.000 1.183 30 A CA 1.447 53.485 52.037 0.003 0.000 0.622 30 A CB -0.564 18.437 19.000 0.003 0.000 0.824 30 A HN 0.437 nan 8.150 nan 0.000 0.444 31 M N 0.231 119.832 119.600 0.003 0.000 2.080 31 M HA -0.080 4.400 4.480 0.000 0.000 0.260 31 M C 1.834 178.136 176.300 0.004 0.000 1.068 31 M CA 1.663 56.965 55.300 0.004 0.000 1.109 31 M CB -0.593 32.008 32.600 0.002 0.000 1.342 31 M HN 0.399 nan 8.290 nan 0.000 0.405 32 I N -1.077 119.493 120.570 -0.001 0.000 2.127 32 I HA -0.362 3.808 4.170 0.000 0.000 0.241 32 I C 2.393 178.510 176.117 0.001 0.000 1.075 32 I CA 1.637 62.935 61.300 -0.004 0.000 1.334 32 I CB -0.703 37.291 38.000 -0.009 0.000 1.040 32 I HN 0.294 nan 8.210 nan 0.000 0.405 33 S N 0.042 115.744 115.700 0.004 0.000 2.374 33 S HA -0.175 4.295 4.470 0.000 0.000 0.227 33 S C 2.031 176.640 174.600 0.015 0.000 1.037 33 S CA 1.374 59.579 58.200 0.008 0.000 1.024 33 S CB -0.222 62.983 63.200 0.007 0.000 0.861 33 S HN 0.223 nan 8.310 nan 0.000 0.456 34 V N 1.403 121.326 119.914 0.015 0.000 2.270 34 V HA -0.176 3.944 4.120 0.000 0.000 0.245 34 V C 2.593 178.705 176.094 0.030 0.000 1.043 34 V CA 1.779 64.091 62.300 0.020 0.000 1.014 34 V CB -1.137 30.695 31.823 0.016 0.000 0.645 34 V HN 0.547 nan 8.190 nan 0.000 0.447 35 A N -0.584 122.253 122.820 0.027 0.000 1.908 35 A HA -0.196 4.124 4.320 0.000 0.000 0.218 35 A C 2.237 179.859 177.584 0.062 0.000 1.181 35 A CA 1.921 53.982 52.037 0.040 0.000 0.627 35 A CB -0.581 18.431 19.000 0.020 0.000 0.818 35 A HN 0.482 nan 8.150 nan 0.000 0.445 36 L N -0.981 120.266 121.223 0.039 0.000 1.976 36 L HA -0.196 4.144 4.340 0.000 0.000 0.209 36 L C 2.849 179.776 176.870 0.096 0.000 1.071 36 L CA 1.735 56.605 54.840 0.051 0.000 0.746 36 L CB -0.638 41.434 42.059 0.021 0.000 0.890 36 L HN 0.436 nan 8.230 nan 0.000 0.432 37 E N 0.246 120.484 120.200 0.063 0.000 2.048 37 E HA -0.291 4.059 4.350 0.000 0.000 0.202 37 E C 1.820 178.462 176.600 0.069 0.000 1.021 37 E CA 1.461 57.895 56.400 0.057 0.000 0.825 37 E CB -0.548 29.173 29.700 0.035 0.000 0.756 37 E HN 0.437 nan 8.360 nan 0.000 0.454 38 N N 0.030 118.771 118.700 0.068 0.000 2.053 38 N HA -0.279 4.461 4.740 0.000 0.000 0.200 38 N C 2.045 177.607 175.510 0.088 0.000 1.041 38 N CA 2.134 55.223 53.050 0.065 0.000 0.882 38 N CB -0.716 37.814 38.487 0.071 0.000 1.080 38 N HN 0.184 nan 8.380 nan 0.000 0.481 39 Y N 2.051 122.351 120.300 -0.000 0.000 2.062 39 Y HA -0.323 4.227 4.550 -0.000 0.000 0.276 39 Y C 2.819 178.719 175.900 -0.000 0.000 1.189 39 Y CA 2.810 60.910 58.100 -0.000 0.000 1.130 39 Y CB -0.574 37.886 38.460 -0.000 0.000 0.959 39 Y HN 0.199 nan 8.280 nan 0.000 0.499 40 K N 0.094 120.598 120.400 0.173 0.000 2.052 40 K HA -0.327 3.993 4.320 0.000 0.000 0.215 40 K C 2.041 178.619 176.600 -0.037 0.000 1.053 40 K CA 2.192 58.522 56.287 0.071 0.000 0.934 40 K CB -0.207 32.340 32.500 0.078 0.000 0.717 40 K HN 0.142 nan 8.250 nan 0.000 0.450 41 K N 0.090 120.475 120.400 -0.025 0.000 1.987 41 K HA -0.104 4.216 4.320 0.000 0.000 0.216 41 K C 2.123 178.670 176.600 -0.089 0.000 1.051 41 K CA 1.819 58.081 56.287 -0.042 0.000 0.942 41 K CB -1.299 31.189 32.500 -0.019 0.000 0.722 41 K HN 0.461 nan 8.250 nan 0.000 0.444 42 G N 0.633 109.358 108.800 -0.125 0.000 2.564 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 42 G C 0.896 175.667 174.900 -0.215 0.000 1.120 42 G CA 0.489 45.493 45.100 -0.159 0.000 0.752 42 G HN 0.364 nan 8.290 nan 0.000 0.558 43 Q N 0.000 119.650 119.800 -0.250 0.000 2.315 43 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 43 Q CA 0.000 55.668 55.803 -0.224 0.000 1.022 43 Q CB 0.000 28.595 28.738 -0.238 0.000 1.108 43 Q HN 0.000 nan 8.270 nan 0.000 0.481