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 1rk8_1_C DATA FIRST_RESID 3 DATA SEQUENCE TYLQSSEGKF IPATKRPDGT WRKARRVKDG YVP 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.521 174.700 -0.298 0.000 1.109 3 T CA 0.000 62.007 62.100 -0.156 0.000 1.349 3 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 4 Y N 2.105 122.342 120.300 -0.106 0.000 2.341 4 Y HA 0.671 5.221 4.550 -0.000 0.000 0.338 4 Y C -0.075 175.659 175.900 -0.277 0.000 0.965 4 Y CA -1.097 56.896 58.100 -0.178 0.000 1.108 4 Y CB 1.437 39.824 38.460 -0.121 0.000 1.180 4 Y HN 0.424 nan 8.280 nan 0.000 0.458 5 L N 4.069 125.045 121.223 -0.411 0.000 2.294 5 L HA 0.521 4.861 4.340 0.000 0.000 0.283 5 L C 0.079 176.559 176.870 -0.650 0.000 1.015 5 L CA -0.776 53.741 54.840 -0.537 0.000 0.831 5 L CB 1.231 42.905 42.059 -0.641 0.000 1.217 5 L HN 0.734 nan 8.230 nan 0.000 0.420 6 Q N 2.425 122.087 119.800 -0.230 0.000 2.296 6 Q HA 0.465 4.805 4.340 0.000 0.000 0.262 6 Q C 0.315 176.351 176.000 0.060 0.000 0.981 6 Q CA -0.121 55.639 55.803 -0.071 0.000 0.905 6 Q CB 1.082 29.805 28.738 -0.025 0.000 1.186 6 Q HN 0.792 nan 8.270 nan 0.000 0.399 7 S N -0.328 115.501 115.700 0.216 0.000 2.718 7 S HA 0.512 4.982 4.470 0.000 0.000 0.292 7 S C 1.346 176.026 174.600 0.134 0.000 1.125 7 S CA 0.201 58.556 58.200 0.257 0.000 1.013 7 S CB 1.054 64.465 63.200 0.353 0.000 1.192 7 S HN 1.413 nan 8.310 nan 0.000 0.535 8 S N -0.367 115.392 115.700 0.099 0.000 2.522 8 S HA 0.087 4.557 4.470 0.000 0.000 0.227 8 S C 0.677 175.311 174.600 0.057 0.000 0.986 8 S CA 0.266 58.503 58.200 0.061 0.000 0.929 8 S CB -0.431 62.794 63.200 0.042 0.000 0.769 8 S HN 0.671 nan 8.310 nan 0.000 0.529 9 E N 0.955 121.200 120.200 0.075 0.000 2.498 9 E HA 0.440 4.790 4.350 0.000 0.000 0.203 9 E C 0.932 177.579 176.600 0.077 0.000 1.013 9 E CA 0.434 56.871 56.400 0.062 0.000 0.927 9 E CB 0.769 30.497 29.700 0.048 0.000 1.012 9 E HN 0.622 nan 8.360 nan 0.000 0.482 10 G N 1.525 110.385 108.800 0.101 0.000 2.346 10 G HA2 -0.036 3.924 3.960 0.000 0.000 0.294 10 G HA3 -0.036 3.924 3.960 0.000 0.000 0.294 10 G C -1.256 173.730 174.900 0.143 0.000 1.294 10 G CA -0.680 44.479 45.100 0.097 0.000 0.962 10 G HN 0.075 nan 8.290 nan 0.000 0.508 11 K N -1.056 119.409 120.400 0.107 0.000 2.098 11 K HA 0.851 5.171 4.320 0.000 0.000 0.261 11 K C -0.523 176.226 176.600 0.248 0.000 0.987 11 K CA -0.631 55.710 56.287 0.089 0.000 0.916 11 K CB 1.638 34.130 32.500 -0.014 0.000 1.039 11 K HN 1.335 nan 8.250 nan 0.000 0.455 12 F N -1.181 118.887 119.950 0.197 0.000 2.645 12 F HA 0.498 5.025 4.527 0.000 0.000 0.310 12 F C -1.273 174.623 175.800 0.159 0.000 1.102 12 F CA -1.577 56.531 58.000 0.178 0.000 0.952 12 F CB 0.779 39.835 39.000 0.095 0.000 1.326 12 F HN 0.306 nan 8.300 nan 0.000 0.456 13 I N 4.564 125.333 120.570 0.331 0.000 2.379 13 I HA 0.263 4.433 4.170 0.000 0.000 0.290 13 I C -2.024 174.290 176.117 0.328 0.000 1.063 13 I CA -1.834 59.526 61.300 0.099 0.000 1.351 13 I CB 0.940 38.966 38.000 0.043 0.000 1.410 13 I HN 0.360 nan 8.210 nan 0.000 0.505 14 P HA 0.077 nan 4.420 nan 0.000 0.269 14 P C -0.423 177.023 177.300 0.244 0.000 1.215 14 P CA -0.344 62.972 63.100 0.360 0.000 0.780 14 P CB 0.800 32.613 31.700 0.190 0.000 0.898 15 A N 2.600 125.565 122.820 0.240 0.000 2.425 15 A HA 0.489 4.809 4.320 0.000 0.000 0.242 15 A C 0.640 178.441 177.584 0.362 0.000 1.077 15 A CA 0.387 52.573 52.037 0.249 0.000 0.781 15 A CB -0.585 18.531 19.000 0.195 0.000 1.020 15 A HN 0.691 nan 8.150 nan 0.000 0.494 16 T N -0.633 114.144 114.554 0.372 0.000 2.906 16 T HA 0.590 4.940 4.350 0.000 0.000 0.295 16 T C -0.621 174.064 174.700 -0.026 0.000 1.061 16 T CA -0.921 61.327 62.100 0.246 0.000 1.000 16 T CB 1.406 70.319 68.868 0.076 0.000 1.103 16 T HN 0.704 nan 8.240 nan 0.000 0.486 17 K N 1.341 121.396 120.400 -0.575 0.000 2.201 17 K HA 0.389 4.709 4.320 0.000 0.000 0.278 17 K C 0.018 176.315 176.600 -0.506 0.000 1.027 17 K CA -0.749 54.872 56.287 -1.110 0.000 0.909 17 K CB 0.726 32.340 32.500 -1.476 0.000 1.062 17 K HN 0.553 nan 8.250 nan 0.000 0.465 18 R N 3.686 123.938 120.500 -0.414 0.000 2.528 18 R HA 0.129 4.469 4.340 0.000 0.000 0.271 18 R C -1.801 174.372 176.300 -0.212 0.000 1.056 18 R CA -1.887 54.077 56.100 -0.227 0.000 1.117 18 R CB 0.292 30.502 30.300 -0.152 0.000 1.085 18 R HN 0.488 nan 8.270 nan 0.000 0.530 19 P HA -0.207 nan 4.420 nan 0.000 0.217 19 P C 0.461 177.697 177.300 -0.106 0.000 1.148 19 P CA 1.395 64.428 63.100 -0.112 0.000 0.828 19 P CB 0.079 31.733 31.700 -0.076 0.000 0.783 20 D N -1.912 118.427 120.400 -0.101 0.000 2.336 20 D HA 0.022 4.662 4.640 0.000 0.000 0.229 20 D C 1.443 177.686 176.300 -0.095 0.000 1.061 20 D CA 0.810 54.763 54.000 -0.080 0.000 0.875 20 D CB -0.705 40.061 40.800 -0.057 0.000 0.904 20 D HN 0.257 nan 8.370 nan 0.000 0.525 21 G N 0.352 109.056 108.800 -0.159 0.000 2.268 21 G HA2 -0.301 3.659 3.960 0.000 0.000 0.240 21 G HA3 -0.301 3.659 3.960 0.000 0.000 0.240 21 G C 0.627 175.381 174.900 -0.243 0.000 1.010 21 G CA 0.528 45.518 45.100 -0.184 0.000 0.618 21 G HN 0.767 nan 8.290 nan 0.000 0.516 22 T N -1.792 112.657 114.554 -0.175 0.000 2.766 22 T HA 0.482 4.832 4.350 0.000 0.000 0.295 22 T C -0.042 174.514 174.700 -0.239 0.000 1.024 22 T CA 0.102 62.149 62.100 -0.089 0.000 1.018 22 T CB 1.282 70.143 68.868 -0.013 0.000 1.002 22 T HN 0.445 nan 8.240 nan 0.000 0.532 23 W N 0.462 121.762 121.300 0.001 0.000 2.573 23 W HA 0.532 5.192 4.660 0.000 0.000 0.326 23 W C 0.456 176.976 176.519 0.002 0.000 1.049 23 W CA -1.131 56.216 57.345 0.003 0.000 1.220 23 W CB 1.310 30.772 29.460 0.003 0.000 1.373 23 W HN 0.543 nan 8.180 nan 0.000 0.507 24 R N 2.783 123.414 120.500 0.219 0.000 2.357 24 R HA 0.237 4.577 4.340 0.000 0.000 0.296 24 R C 0.422 176.823 176.300 0.169 0.000 1.052 24 R CA -0.891 55.293 56.100 0.140 0.000 0.988 24 R CB 0.802 31.154 30.300 0.086 0.000 1.025 24 R HN 0.466 nan 8.270 nan 0.000 0.469 25 K N 1.456 121.922 120.400 0.109 0.000 2.319 25 K HA 0.287 4.607 4.320 0.000 0.000 0.265 25 K C -0.237 176.408 176.600 0.074 0.000 1.000 25 K CA -0.441 55.892 56.287 0.076 0.000 0.943 25 K CB 0.651 33.175 32.500 0.039 0.000 0.950 25 K HN 0.519 nan 8.250 nan 0.000 0.485 26 A N 2.656 125.498 122.820 0.037 0.000 2.351 26 A HA 0.294 4.614 4.320 0.000 0.000 0.257 26 A C -0.483 177.129 177.584 0.048 0.000 1.087 26 A CA -0.627 51.443 52.037 0.056 0.000 0.798 26 A CB 0.228 19.166 19.000 -0.103 0.000 1.033 26 A HN 0.805 nan 8.150 nan 0.000 0.488 27 R N 0.180 120.761 120.500 0.135 0.000 2.502 27 R HA 0.556 4.896 4.340 0.000 0.000 0.300 27 R C 0.130 176.551 176.300 0.202 0.000 0.984 27 R CA -0.595 55.579 56.100 0.122 0.000 0.882 27 R CB 1.548 31.914 30.300 0.109 0.000 1.180 27 R HN 0.876 nan 8.270 nan 0.000 0.444 28 R N 1.567 122.156 120.500 0.149 0.000 2.643 28 R HA 0.404 4.744 4.340 0.000 0.000 0.270 28 R C -0.123 176.289 176.300 0.187 0.000 1.061 28 R CA -0.094 56.123 56.100 0.195 0.000 1.107 28 R CB 0.352 30.718 30.300 0.110 0.000 0.999 28 R HN 0.373 nan 8.270 nan 0.000 0.460 29 V N 2.732 122.778 119.914 0.221 0.000 2.628 29 V HA 0.369 4.489 4.120 0.000 0.000 0.306 29 V C 0.398 176.574 176.094 0.137 0.000 1.045 29 V CA -1.128 61.298 62.300 0.211 0.000 0.905 29 V CB 1.848 33.866 31.823 0.324 0.000 0.997 29 V HN 0.986 nan 8.190 nan 0.000 0.436 30 K N 2.634 123.091 120.400 0.094 0.000 2.489 30 K HA 0.017 4.337 4.320 0.000 0.000 0.278 30 K C -0.156 176.495 176.600 0.086 0.000 1.000 30 K CA -0.293 56.027 56.287 0.056 0.000 1.012 30 K CB 0.299 32.787 32.500 -0.020 0.000 0.903 30 K HN 0.669 nan 8.250 nan 0.000 0.485 31 D N 3.061 123.493 120.400 0.054 0.000 2.487 31 D HA 0.026 4.666 4.640 0.000 0.000 0.243 31 D C 0.996 177.322 176.300 0.044 0.000 1.154 31 D CA 1.465 55.488 54.000 0.038 0.000 0.876 31 D CB 0.653 41.468 40.800 0.026 0.000 1.161 31 D HN 0.862 nan 8.370 nan 0.000 0.478 32 G N 2.104 110.915 108.800 0.019 0.000 2.143 32 G HA2 -0.309 3.651 3.960 0.000 0.000 0.249 32 G HA3 -0.309 3.651 3.960 0.000 0.000 0.249 32 G C -0.069 174.860 174.900 0.048 0.000 0.981 32 G CA 0.236 45.343 45.100 0.011 0.000 0.665 32 G HN 0.557 nan 8.290 nan 0.000 0.528 33 Y N 0.109 120.367 120.300 -0.069 0.000 2.342 33 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 33 Y C -0.295 175.554 175.900 -0.085 0.000 1.067 33 Y CA -1.051 57.017 58.100 -0.053 0.000 1.128 33 Y CB 2.019 40.469 38.460 -0.018 0.000 1.200 33 Y HN 0.353 nan 8.280 nan 0.000 0.464 34 V N 7.510 126.839 119.914 -0.975 0.000 2.775 34 V HA 0.245 4.365 4.120 0.000 0.000 0.295 34 V C -2.057 173.563 176.094 -0.791 0.000 1.226 34 V CA -1.405 60.443 62.300 -0.753 0.000 0.934 34 V CB 1.622 33.231 31.823 -0.357 0.000 1.056 34 V HN 0.807 nan 8.190 nan 0.000 0.436 35 P HA 0.000 nan 4.420 nan 0.000 0.216 35 P CA 0.000 62.935 63.100 -0.275 0.000 0.800 35 P CB 0.000 31.660 31.700 -0.066 0.000 0.726