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 3ofn_1_I DATA FIRST_RESID 4 DATA SEQUENCE RKAGISYAAY LNVAAQAIRS SLKTELQTAS VLNRSQTDAF YTQYKNXXXA DATA SEQUENCE SEPTPITK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.271 176.300 -0.049 0.000 0.893 4 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 4 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 5 K N 0.917 121.291 120.400 -0.044 0.000 2.109 5 K HA 0.632 4.952 4.320 -0.000 0.000 0.243 5 K C 0.759 177.349 176.600 -0.016 0.000 1.006 5 K CA 0.034 56.299 56.287 -0.036 0.000 0.917 5 K CB 0.879 33.357 32.500 -0.037 0.000 1.081 5 K HN 0.154 nan 8.250 nan 0.000 0.468 6 A N -0.179 122.634 122.820 -0.013 0.000 2.687 6 A HA -0.129 4.191 4.320 -0.000 0.000 0.299 6 A C 0.632 178.216 177.584 -0.000 0.000 1.497 6 A CA 1.519 53.553 52.037 -0.005 0.000 0.751 6 A CB -1.996 17.003 19.000 -0.002 0.000 1.048 6 A HN 1.015 nan 8.150 nan 0.000 0.464 7 G N -1.613 107.185 108.800 -0.003 0.000 2.565 7 G HA2 0.581 4.540 3.960 -0.000 0.000 0.142 7 G HA3 0.581 4.540 3.960 -0.000 0.000 0.142 7 G C 0.166 175.068 174.900 0.003 0.000 1.181 7 G CA 0.036 45.138 45.100 0.005 0.000 1.066 7 G HN 1.517 nan 8.290 nan 0.000 0.530 8 I N 0.033 120.610 120.570 0.012 0.000 3.184 8 I HA 0.622 4.792 4.170 -0.000 0.000 0.216 8 I C 0.731 176.853 176.117 0.008 0.000 1.293 8 I CA 0.050 61.363 61.300 0.022 0.000 0.817 8 I CB 0.530 38.563 38.000 0.055 0.000 1.690 8 I HN 0.674 nan 8.210 nan 0.000 0.944 9 S N -1.555 114.165 115.700 0.034 0.000 2.671 9 S HA 0.307 4.777 4.470 -0.000 0.000 0.299 9 S C 0.378 175.035 174.600 0.096 0.000 1.116 9 S CA -0.679 57.548 58.200 0.045 0.000 0.912 9 S CB 1.114 64.347 63.200 0.054 0.000 1.130 9 S HN 0.774 nan 8.310 nan 0.000 0.501 10 Y N 1.472 121.766 120.300 -0.010 0.000 2.165 10 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 10 Y C 2.405 178.388 175.900 0.138 0.000 1.155 10 Y CA 2.396 60.527 58.100 0.051 0.000 1.164 10 Y CB -0.729 37.739 38.460 0.014 0.000 0.978 10 Y HN 0.850 nan 8.280 nan 0.000 0.513 11 A N 0.075 123.054 122.820 0.265 0.000 1.970 11 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 11 A C 2.328 179.949 177.584 0.061 0.000 1.170 11 A CA 1.299 53.438 52.037 0.170 0.000 0.645 11 A CB -1.283 17.816 19.000 0.164 0.000 0.816 11 A HN 0.592 nan 8.150 nan 0.000 0.447 12 A N -1.174 121.687 122.820 0.068 0.000 1.841 12 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 12 A C 2.032 179.638 177.584 0.036 0.000 1.195 12 A CA 1.464 53.527 52.037 0.042 0.000 0.611 12 A CB -1.142 17.887 19.000 0.048 0.000 0.835 12 A HN 0.725 nan 8.150 nan 0.000 0.443 13 Y N -0.262 119.985 120.300 -0.089 0.000 2.387 13 Y HA -0.214 4.335 4.550 -0.000 0.000 0.280 13 Y C 1.748 177.528 175.900 -0.200 0.000 1.196 13 Y CA 1.814 59.834 58.100 -0.134 0.000 1.322 13 Y CB -0.007 38.367 38.460 -0.144 0.000 0.970 13 Y HN 0.280 nan 8.280 nan 0.000 0.564 14 L N -0.494 120.630 121.223 -0.165 0.000 2.537 14 L HA -0.033 4.307 4.340 -0.000 0.000 0.224 14 L C 2.140 178.929 176.870 -0.135 0.000 1.065 14 L CA 0.653 55.353 54.840 -0.232 0.000 0.860 14 L CB -0.343 41.570 42.059 -0.243 0.000 1.086 14 L HN 0.329 nan 8.230 nan 0.000 0.482 15 N N 0.001 118.654 118.700 -0.079 0.000 2.216 15 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 15 N C 1.615 177.085 175.510 -0.066 0.000 1.017 15 N CA 1.169 54.188 53.050 -0.052 0.000 0.861 15 N CB 0.294 38.767 38.487 -0.023 0.000 0.986 15 N HN 0.101 nan 8.380 nan 0.000 0.428 16 V N 1.752 121.616 119.914 -0.084 0.000 2.332 16 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 16 V C 2.596 178.624 176.094 -0.109 0.000 1.055 16 V CA 2.059 64.305 62.300 -0.090 0.000 1.038 16 V CB -0.941 30.821 31.823 -0.101 0.000 0.651 16 V HN 0.473 nan 8.190 nan 0.000 0.450 17 A N -0.648 122.082 122.820 -0.151 0.000 2.067 17 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 17 A C 2.295 179.822 177.584 -0.094 0.000 1.156 17 A CA 1.324 53.278 52.037 -0.138 0.000 0.683 17 A CB -0.416 18.471 19.000 -0.189 0.000 0.808 17 A HN 0.538 nan 8.150 nan 0.000 0.455 18 A N -0.677 122.094 122.820 -0.081 0.000 2.014 18 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 18 A C 2.021 179.580 177.584 -0.042 0.000 1.163 18 A CA 1.365 53.369 52.037 -0.054 0.000 0.652 18 A CB -0.361 18.613 19.000 -0.043 0.000 0.808 18 A HN 0.590 nan 8.150 nan 0.000 0.449 19 Q N -0.551 119.223 119.800 -0.044 0.000 2.119 19 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 19 Q C 2.383 178.363 176.000 -0.034 0.000 0.972 19 Q CA 1.239 57.021 55.803 -0.035 0.000 0.847 19 Q CB -0.357 28.361 28.738 -0.034 0.000 0.903 19 Q HN 0.695 nan 8.270 nan 0.000 0.433 20 A N 0.996 123.791 122.820 -0.042 0.000 1.883 20 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 20 A C 2.468 180.034 177.584 -0.031 0.000 1.186 20 A CA 1.999 54.013 52.037 -0.038 0.000 0.624 20 A CB -1.493 17.478 19.000 -0.048 0.000 0.822 20 A HN 0.415 nan 8.150 nan 0.000 0.444 21 I N -0.584 119.967 120.570 -0.032 0.000 2.163 21 I HA -0.099 4.071 4.170 -0.000 0.000 0.243 21 I C 2.911 179.017 176.117 -0.020 0.000 1.085 21 I CA 3.265 64.550 61.300 -0.025 0.000 1.347 21 I CB -2.221 35.765 38.000 -0.024 0.000 1.044 21 I HN 0.699 nan 8.210 nan 0.000 0.408 22 R N 0.633 121.121 120.500 -0.020 0.000 2.066 22 R HA 0.130 4.470 4.340 -0.000 0.000 0.232 22 R C 2.510 178.801 176.300 -0.015 0.000 1.131 22 R CA 2.026 58.117 56.100 -0.015 0.000 0.955 22 R CB -1.816 28.475 30.300 -0.015 0.000 0.851 22 R HN 1.336 nan 8.270 nan 0.000 0.432 23 S N 0.653 116.343 115.700 -0.017 0.000 2.701 23 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 23 S C 1.499 176.090 174.600 -0.015 0.000 0.954 23 S CA 1.077 59.267 58.200 -0.016 0.000 0.936 23 S CB -0.184 63.006 63.200 -0.017 0.000 0.777 23 S HN 0.816 nan 8.310 nan 0.000 0.518 24 S N -0.367 115.323 115.700 -0.016 0.000 3.009 24 S HA 0.424 4.894 4.470 -0.000 0.000 0.254 24 S C -0.170 174.423 174.600 -0.012 0.000 1.004 24 S CA -0.420 57.771 58.200 -0.014 0.000 1.119 24 S CB -0.481 62.709 63.200 -0.017 0.000 1.075 24 S HN 0.376 nan 8.310 nan 0.000 0.618 25 L N 2.771 123.988 121.223 -0.011 0.000 2.276 25 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 25 L C 0.523 177.389 176.870 -0.008 0.000 1.061 25 L CA -0.333 54.501 54.840 -0.009 0.000 0.807 25 L CB 0.962 43.015 42.059 -0.009 0.000 1.177 25 L HN 0.385 nan 8.230 nan 0.000 0.429 26 K N 2.647 123.043 120.400 -0.007 0.000 2.530 26 K HA 0.003 4.323 4.320 -0.000 0.000 0.280 26 K C 1.014 177.611 176.600 -0.005 0.000 1.004 26 K CA 0.708 56.992 56.287 -0.006 0.000 1.071 26 K CB -0.705 31.792 32.500 -0.005 0.000 0.876 26 K HN 0.852 nan 8.250 nan 0.000 0.487 27 T N 2.344 116.895 114.554 -0.005 0.000 2.685 27 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 27 T C 1.639 176.337 174.700 -0.003 0.000 1.034 27 T CA 1.994 64.091 62.100 -0.004 0.000 1.149 27 T CB -0.273 68.593 68.868 -0.004 0.000 0.860 27 T HN 0.861 nan 8.240 nan 0.000 0.449 28 E N 0.362 120.560 120.200 -0.003 0.000 2.172 28 E HA -0.160 4.190 4.350 -0.000 0.000 0.213 28 E C 0.585 177.184 176.600 -0.003 0.000 1.051 28 E CA 1.000 57.398 56.400 -0.003 0.000 0.860 28 E CB -0.127 29.571 29.700 -0.003 0.000 0.755 28 E HN 0.210 nan 8.360 nan 0.000 0.462 29 L N 0.592 121.813 121.223 -0.003 0.000 2.783 29 L HA 0.195 4.535 4.340 -0.000 0.000 0.265 29 L C -0.808 176.060 176.870 -0.004 0.000 1.398 29 L CA 0.088 54.926 54.840 -0.003 0.000 0.802 29 L CB 0.714 42.771 42.059 -0.002 0.000 1.126 29 L HN 0.015 nan 8.230 nan 0.000 0.529 30 Q N 0.601 120.399 119.800 -0.004 0.000 2.361 30 Q HA 0.236 4.576 4.340 -0.000 0.000 0.250 30 Q C 0.100 176.098 176.000 -0.003 0.000 1.023 30 Q CA 0.156 55.957 55.803 -0.004 0.000 0.915 30 Q CB 0.867 29.602 28.738 -0.005 0.000 1.238 30 Q HN 0.393 nan 8.270 nan 0.000 0.451 31 T N 1.756 116.309 114.554 -0.003 0.000 2.849 31 T HA 0.456 4.806 4.350 -0.000 0.000 0.276 31 T C 1.177 175.877 174.700 -0.001 0.000 0.971 31 T CA 0.310 62.409 62.100 -0.002 0.000 0.949 31 T CB 0.949 69.816 68.868 -0.001 0.000 1.093 31 T HN 0.731 nan 8.240 nan 0.000 0.545 32 A N 0.955 123.774 122.820 -0.000 0.000 1.865 32 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 32 A C 2.593 180.177 177.584 0.001 0.000 1.191 32 A CA 2.814 54.852 52.037 0.001 0.000 0.623 32 A CB -1.419 17.582 19.000 0.001 0.000 0.826 32 A HN 0.980 nan 8.150 nan 0.000 0.444 33 S N -0.699 115.001 115.700 0.001 0.000 2.406 33 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 33 S C 1.702 176.302 174.600 -0.000 0.000 1.020 33 S CA 1.215 59.416 58.200 0.001 0.000 0.965 33 S CB -0.748 62.453 63.200 0.001 0.000 0.798 33 S HN 0.235 nan 8.310 nan 0.000 0.488 34 V N 2.719 122.632 119.914 -0.002 0.000 2.407 34 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 34 V C 2.448 178.539 176.094 -0.004 0.000 1.055 34 V CA 1.917 64.215 62.300 -0.003 0.000 1.049 34 V CB -0.961 30.860 31.823 -0.004 0.000 0.662 34 V HN 0.633 nan 8.190 nan 0.000 0.455 35 L N -0.413 120.808 121.223 -0.003 0.000 2.179 35 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 35 L C 2.203 179.071 176.870 -0.004 0.000 1.096 35 L CA 1.935 56.773 54.840 -0.004 0.000 0.779 35 L CB -1.319 40.738 42.059 -0.003 0.000 0.922 35 L HN 0.334 nan 8.230 nan 0.000 0.443 36 N N 1.105 119.804 118.700 -0.002 0.000 2.137 36 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 36 N C 1.871 177.380 175.510 -0.003 0.000 1.017 36 N CA 1.320 54.370 53.050 -0.001 0.000 0.859 36 N CB 0.097 38.585 38.487 0.002 0.000 1.002 36 N HN 0.410 nan 8.380 nan 0.000 0.428 37 R N -0.037 120.461 120.500 -0.004 0.000 2.148 37 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 37 R C 1.786 178.081 176.300 -0.009 0.000 1.088 37 R CA 0.448 56.544 56.100 -0.005 0.000 0.985 37 R CB -0.611 29.686 30.300 -0.005 0.000 0.880 37 R HN 0.121 nan 8.270 nan 0.000 0.451 38 S N 0.094 115.788 115.700 -0.010 0.000 2.575 38 S HA 0.089 4.559 4.470 -0.000 0.000 0.215 38 S C 0.597 175.188 174.600 -0.016 0.000 0.966 38 S CA 0.457 58.649 58.200 -0.013 0.000 0.911 38 S CB 0.208 63.401 63.200 -0.013 0.000 0.780 38 S HN 0.515 nan 8.310 nan 0.000 0.514 39 Q N -0.958 118.833 119.800 -0.015 0.000 2.462 39 Q HA 0.715 5.055 4.340 -0.000 0.000 0.285 39 Q C -0.572 175.415 176.000 -0.022 0.000 1.035 39 Q CA -0.327 55.464 55.803 -0.020 0.000 0.799 39 Q CB 0.932 29.659 28.738 -0.019 0.000 1.452 39 Q HN 0.364 nan 8.270 nan 0.000 0.404 40 T N -0.491 114.041 114.554 -0.036 0.000 2.906 40 T HA 0.625 4.975 4.350 -0.000 0.000 0.295 40 T C -0.381 174.276 174.700 -0.071 0.000 1.075 40 T CA -0.177 61.899 62.100 -0.040 0.000 1.005 40 T CB 1.263 70.107 68.868 -0.039 0.000 1.136 40 T HN 0.426 nan 8.240 nan 0.000 0.498 41 D N 0.559 120.925 120.400 -0.057 0.000 2.369 41 D HA 0.384 5.023 4.640 -0.000 0.000 0.211 41 D C 1.201 177.403 176.300 -0.163 0.000 1.077 41 D CA 0.227 54.182 54.000 -0.074 0.000 0.842 41 D CB 0.287 41.110 40.800 0.039 0.000 0.947 41 D HN 0.864 nan 8.370 nan 0.000 0.509 42 A N 0.473 123.214 122.820 -0.131 0.000 2.540 42 A HA 0.302 4.622 4.320 -0.000 0.000 0.239 42 A C -0.265 177.172 177.584 -0.244 0.000 1.061 42 A CA 0.477 52.474 52.037 -0.066 0.000 0.758 42 A CB -0.162 18.837 19.000 -0.001 0.000 0.991 42 A HN 0.034 nan 8.150 nan 0.000 0.502 43 F N 0.120 120.119 119.950 0.081 0.000 2.598 43 F HA 0.631 5.158 4.527 -0.001 0.000 0.327 43 F C -0.129 175.759 175.800 0.148 0.000 1.057 43 F CA -0.290 57.743 58.000 0.056 0.000 0.957 43 F CB 2.005 41.003 39.000 -0.004 0.000 1.278 43 F HN 0.655 nan 8.300 nan 0.000 0.484 44 Y N -1.586 118.855 120.300 0.235 0.000 2.492 44 Y HA 0.820 5.370 4.550 -0.001 0.000 0.346 44 Y C -1.274 174.718 175.900 0.154 0.000 0.997 44 Y CA -1.310 56.887 58.100 0.162 0.000 1.025 44 Y CB 1.546 40.069 38.460 0.104 0.000 1.263 44 Y HN 0.460 nan 8.280 nan 0.000 0.454 45 T N 3.480 118.215 114.554 0.302 0.000 2.881 45 T HA 0.291 4.641 4.350 -0.000 0.000 0.291 45 T C -0.770 174.121 174.700 0.319 0.000 0.990 45 T CA -0.770 61.457 62.100 0.212 0.000 0.976 45 T CB 1.662 70.632 68.868 0.169 0.000 0.970 45 T HN 0.848 nan 8.240 nan 0.000 0.438 46 Q N 1.865 121.797 119.800 0.221 0.000 2.382 46 Q HA 0.479 4.819 4.340 -0.000 0.000 0.229 46 Q C -1.501 174.592 176.000 0.156 0.000 1.006 46 Q CA -0.185 55.754 55.803 0.227 0.000 0.916 46 Q CB 0.624 29.456 28.738 0.156 0.000 1.235 46 Q HN 0.683 nan 8.270 nan 0.000 0.512 47 Y N -0.639 119.690 120.300 0.048 0.000 2.562 47 Y HA 0.662 5.213 4.550 0.002 0.000 0.345 47 Y C -0.579 175.336 175.900 0.026 0.000 1.045 47 Y CA -0.276 57.844 58.100 0.033 0.000 1.028 47 Y CB 2.289 40.768 38.460 0.032 0.000 1.297 47 Y HN 0.608 nan 8.280 nan 0.000 0.463 48 K N 2.563 123.053 120.400 0.149 0.000 2.571 48 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 48 K C -0.626 176.026 176.600 0.087 0.000 0.956 48 K CA -0.544 55.802 56.287 0.097 0.000 0.822 48 K CB 0.909 33.437 32.500 0.047 0.000 1.286 48 K HN 0.859 nan 8.250 nan 0.000 0.439 54 S N -0.657 115.009 115.700 -0.056 0.000 2.655 54 S HA 0.716 5.186 4.470 -0.000 0.000 0.265 54 S C 0.894 175.299 174.600 -0.324 0.000 1.240 54 S CA 1.340 59.238 58.200 -0.504 0.000 0.986 54 S CB 1.143 64.012 63.200 -0.553 0.000 0.985 54 S HN 1.826 nan 8.310 nan 0.000 0.562 55 E N 1.028 120.981 120.200 -0.411 0.000 3.139 55 E HA 0.468 4.818 4.350 -0.000 0.000 0.230 55 E C -2.205 174.305 176.600 -0.151 0.000 1.162 55 E CA 0.060 56.349 56.400 -0.186 0.000 0.976 55 E CB -1.258 28.389 29.700 -0.088 0.000 3.084 55 E HN 0.728 nan 8.360 nan 0.000 0.569 56 P HA 0.300 nan 4.420 nan 0.000 0.321 56 P C 0.253 177.505 177.300 -0.080 0.000 1.304 56 P CA 0.441 63.501 63.100 -0.067 0.000 0.759 56 P CB 0.467 32.158 31.700 -0.016 0.000 1.385 57 T N -0.171 114.351 114.554 -0.053 0.000 2.855 57 T HA 0.200 4.550 4.350 -0.000 0.000 0.314 57 T C -2.044 172.609 174.700 -0.079 0.000 1.077 57 T CA -0.918 61.143 62.100 -0.064 0.000 1.095 57 T CB -0.655 68.182 68.868 -0.051 0.000 0.987 57 T HN 0.260 nan 8.240 nan 0.000 0.546 58 P HA 0.399 nan 4.420 nan 0.000 0.207 58 P C 0.228 177.455 177.300 -0.121 0.000 1.873 58 P CA -0.470 62.569 63.100 -0.102 0.000 1.100 58 P CB -0.473 31.170 31.700 -0.095 0.000 1.831 59 I N 0.369 120.759 120.570 -0.299 0.000 2.938 59 I HA 0.548 4.718 4.170 -0.000 0.000 0.285 59 I C 1.175 177.153 176.117 -0.231 0.000 1.182 59 I CA 0.107 61.220 61.300 -0.311 0.000 1.388 59 I CB -1.046 36.675 38.000 -0.465 0.000 1.390 59 I HN 0.426 nan 8.210 nan 0.000 0.600 60 T N 2.786 117.315 114.554 -0.042 0.000 2.754 60 T HA 0.721 5.071 4.350 -0.000 0.000 0.286 60 T C 0.470 175.101 174.700 -0.116 0.000 0.997 60 T CA 0.296 62.273 62.100 -0.205 0.000 0.982 60 T CB -0.118 68.614 68.868 -0.227 0.000 1.027 60 T HN 1.691 nan 8.240 nan 0.000 0.529 61 K N 0.000 120.317 120.400 -0.139 0.000 2.780 61 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 61 K CA 0.000 56.316 56.287 0.048 0.000 0.838 61 K CB 0.000 32.539 32.500 0.065 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543