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 3gny_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGRLWAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.359 177.584 -0.376 0.000 1.274 1 A CA 0.000 51.895 52.037 -0.237 0.000 0.836 1 A CB 0.000 18.801 19.000 -0.331 0.000 0.831 2 c N 0.302 118.589 118.600 -0.522 0.000 2.365 2 c HA 0.887 5.451 4.570 -0.011 0.000 0.349 2 c C -0.815 172.772 174.090 -0.840 0.000 1.191 2 c CA -0.331 55.617 56.329 -0.635 0.000 2.114 2 c CB 0.178 42.179 42.510 -0.849 0.000 2.367 2 c HN 0.657 8.887 8.230 -0.000 0.000 0.530 3 Y N -0.459 119.667 120.300 -0.290 0.000 2.457 3 Y HA 0.380 4.925 4.550 -0.009 0.000 0.343 3 Y C 0.006 175.932 175.900 0.045 0.000 0.994 3 Y CA -0.700 57.364 58.100 -0.060 0.000 1.031 3 Y CB 0.944 39.390 38.460 -0.024 0.000 1.246 3 Y HN 0.623 8.903 8.280 -0.000 0.000 0.449 4 c N 4.294 123.101 118.600 0.345 0.000 2.482 4 c HA 0.558 5.121 4.570 -0.011 0.000 0.378 4 c C 0.214 174.554 174.090 0.417 0.000 1.284 4 c CA -0.712 55.859 56.329 0.403 0.000 1.826 4 c CB -1.221 41.462 42.510 0.289 0.000 2.473 4 c HN 0.693 8.923 8.230 -0.000 0.000 0.562 5 R N 3.082 123.868 120.500 0.477 0.000 2.686 5 R HA 0.753 5.086 4.340 -0.011 0.000 0.283 5 R C -1.275 175.262 176.300 0.394 0.000 0.978 5 R CA -0.624 55.731 56.100 0.425 0.000 0.897 5 R CB 1.927 32.365 30.300 0.231 0.000 1.192 5 R HN 0.605 8.875 8.270 -0.000 0.000 0.457 6 I N 2.781 123.521 120.570 0.283 0.000 2.509 6 I HA 0.300 4.463 4.170 -0.011 0.000 0.293 6 I C -1.163 174.976 176.117 0.036 0.000 1.020 6 I CA -1.775 59.537 61.300 0.020 0.000 1.088 6 I CB 2.508 40.349 38.000 -0.265 0.000 1.267 6 I HN 0.573 8.783 8.210 -0.000 0.000 0.430 7 P HA 0.323 4.743 4.420 -0.000 0.000 0.239 7 P C -0.191 177.110 177.300 0.003 0.000 1.188 7 P CA 0.355 63.440 63.100 -0.025 0.000 0.794 7 P CB 0.837 32.519 31.700 -0.029 0.000 0.937 8 A N -1.160 121.678 122.820 0.030 0.000 2.586 8 A HA 0.490 4.803 4.320 -0.011 0.000 0.290 8 A C -0.757 176.855 177.584 0.046 0.000 1.086 8 A CA -0.616 51.441 52.037 0.033 0.000 0.665 8 A CB 0.360 19.366 19.000 0.010 0.000 1.279 8 A HN 0.085 8.235 8.150 -0.000 0.000 0.423 9 c N 0.750 119.374 118.600 0.039 0.000 2.700 9 c HA 0.479 5.042 4.570 -0.011 0.000 0.397 9 c C 0.972 175.072 174.090 0.018 0.000 1.301 9 c CA 0.122 56.472 56.329 0.035 0.000 2.219 9 c CB -1.027 41.495 42.510 0.020 0.000 2.699 9 c HN 0.736 8.966 8.230 -0.000 0.000 0.669 10 I N 0.728 121.307 120.570 0.014 0.000 2.797 10 I HA 0.666 4.830 4.170 -0.011 0.000 0.310 10 I C 0.544 176.662 176.117 0.002 0.000 0.990 10 I CA -0.575 60.726 61.300 0.002 0.000 1.228 10 I CB 0.608 38.601 38.000 -0.011 0.000 1.406 10 I HN 0.703 8.913 8.210 -0.000 0.000 0.534 11 A N 3.320 126.139 122.820 -0.001 0.000 2.587 11 A HA 0.388 4.701 4.320 -0.011 0.000 0.235 11 A C 1.368 178.955 177.584 0.005 0.000 1.044 11 A CA 0.662 52.699 52.037 -0.000 0.000 0.754 11 A CB -1.000 17.999 19.000 -0.002 0.000 0.968 11 A HN 1.941 10.091 8.150 -0.000 0.000 0.509 12 G N 1.562 110.368 108.800 0.010 0.000 2.217 12 G HA2 -0.186 3.767 3.960 -0.011 0.000 0.246 12 G HA3 -0.186 3.767 3.960 -0.011 0.000 0.246 12 G C 0.025 174.946 174.900 0.035 0.000 0.990 12 G CA 0.537 45.648 45.100 0.020 0.000 0.627 12 G HN 0.889 9.179 8.290 -0.000 0.000 0.522 13 E N -0.022 120.198 120.200 0.032 0.000 2.249 13 E HA 0.763 5.106 4.350 -0.011 0.000 0.263 13 E C -0.011 176.597 176.600 0.013 0.000 0.950 13 E CA -1.050 55.381 56.400 0.052 0.000 0.827 13 E CB 1.201 30.933 29.700 0.053 0.000 1.220 13 E HN 0.128 8.488 8.360 -0.000 0.000 0.411 14 R N 1.016 121.512 120.500 -0.005 0.000 2.854 14 R HA 0.409 4.742 4.340 -0.011 0.000 0.271 14 R C -0.533 175.580 176.300 -0.312 0.000 0.994 14 R CA -0.966 54.996 56.100 -0.229 0.000 0.945 14 R CB 1.468 31.481 30.300 -0.477 0.000 1.194 14 R HN 0.447 8.717 8.270 -0.000 0.000 0.476 15 R N 1.489 121.804 120.500 -0.310 0.000 2.216 15 R HA 0.182 4.515 4.340 -0.011 0.000 0.332 15 R C -0.300 175.829 176.300 -0.286 0.000 1.056 15 R CA 0.194 56.196 56.100 -0.164 0.000 0.901 15 R CB 0.317 30.586 30.300 -0.051 0.000 1.039 15 R HN 0.582 8.852 8.270 -0.000 0.000 0.456 16 Y N 2.690 123.050 120.300 0.100 0.000 2.481 16 Y HA 0.377 4.920 4.550 -0.011 0.000 0.247 16 Y C 1.081 177.104 175.900 0.205 0.000 1.151 16 Y CA 0.434 58.614 58.100 0.134 0.000 1.238 16 Y CB 1.713 40.250 38.460 0.128 0.000 1.179 16 Y HN 0.838 9.118 8.280 -0.000 0.000 0.524 17 G N -1.086 107.932 108.800 0.363 0.000 2.364 17 G HA2 0.423 4.376 3.960 -0.011 0.000 0.286 17 G HA3 0.423 4.376 3.960 -0.011 0.000 0.286 17 G C -1.364 173.705 174.900 0.282 0.000 1.241 17 G CA -0.680 44.597 45.100 0.294 0.000 0.887 17 G HN -0.221 8.069 8.290 -0.000 0.000 0.484 18 T N -0.493 114.182 114.554 0.200 0.000 2.952 18 T HA 0.554 4.898 4.350 -0.011 0.000 0.305 18 T C -0.752 174.036 174.700 0.147 0.000 1.064 18 T CA -0.267 61.948 62.100 0.191 0.000 1.008 18 T CB 1.310 70.254 68.868 0.127 0.000 1.078 18 T HN 0.803 9.043 8.240 -0.000 0.000 0.459 19 c N 3.036 121.789 118.600 0.255 0.000 2.376 19 c HA 0.713 5.276 4.570 -0.011 0.000 0.335 19 c C 0.074 174.361 174.090 0.328 0.000 1.229 19 c CA -0.976 55.502 56.329 0.249 0.000 1.867 19 c CB -0.346 42.370 42.510 0.344 0.000 2.319 19 c HN 0.785 9.015 8.230 -0.000 0.000 0.515 20 I N 3.564 124.297 120.570 0.272 0.000 2.411 20 I HA 0.509 4.673 4.170 -0.011 0.000 0.284 20 I C -0.796 175.522 176.117 0.335 0.000 1.012 20 I CA -0.263 61.187 61.300 0.249 0.000 1.119 20 I CB 0.614 38.699 38.000 0.142 0.000 1.261 20 I HN 0.830 9.040 8.210 -0.000 0.000 0.448 21 Y N 3.788 124.237 120.300 0.249 0.000 2.604 21 Y HA 0.368 4.912 4.550 -0.010 0.000 0.331 21 Y C -0.233 175.826 175.900 0.265 0.000 1.158 21 Y CA -1.332 56.865 58.100 0.162 0.000 1.056 21 Y CB 1.001 39.463 38.460 0.003 0.000 1.330 21 Y HN 0.467 8.747 8.280 -0.000 0.000 0.457 22 Q N 1.695 121.682 119.800 0.311 0.000 2.481 22 Q HA -0.206 4.128 4.340 -0.011 0.000 0.272 22 Q C 1.145 177.223 176.000 0.130 0.000 1.157 22 Q CA 1.838 57.772 55.803 0.219 0.000 0.935 22 Q CB -1.928 26.984 28.738 0.289 0.000 1.338 22 Q HN 2.068 10.338 8.270 -0.000 0.000 0.494 23 G N -0.404 108.459 108.800 0.106 0.000 2.168 23 G HA2 -0.358 3.595 3.960 -0.011 0.000 0.257 23 G HA3 -0.358 3.595 3.960 -0.011 0.000 0.257 23 G C 0.138 175.042 174.900 0.007 0.000 0.997 23 G CA 0.893 46.024 45.100 0.052 0.000 0.708 23 G HN 0.408 8.698 8.290 -0.000 0.000 0.520 24 R N -1.354 119.150 120.500 0.006 0.000 2.807 24 R HA 0.757 5.090 4.340 -0.011 0.000 0.276 24 R C -0.285 175.933 176.300 -0.137 0.000 0.979 24 R CA -0.997 55.013 56.100 -0.150 0.000 0.928 24 R CB 1.507 31.605 30.300 -0.337 0.000 1.191 24 R HN 0.121 8.391 8.270 -0.000 0.000 0.471 25 L N 1.567 122.631 121.223 -0.266 0.000 2.295 25 L HA 0.513 4.846 4.340 -0.011 0.000 0.285 25 L C -1.138 175.548 176.870 -0.307 0.000 1.035 25 L CA -0.369 54.396 54.840 -0.125 0.000 0.806 25 L CB 0.802 42.816 42.059 -0.074 0.000 1.214 25 L HN 0.436 8.666 8.230 -0.000 0.000 0.426 26 W N 1.543 122.817 121.300 -0.043 0.000 2.936 26 W HA 0.704 5.358 4.660 -0.009 0.000 0.338 26 W C -0.237 176.340 176.519 0.097 0.000 1.121 26 W CA -0.728 56.627 57.345 0.015 0.000 1.209 26 W CB 1.622 31.105 29.460 0.040 0.000 1.420 26 W HN 0.433 8.613 8.180 -0.000 0.000 0.516 27 A N 2.517 125.529 122.820 0.321 0.000 2.440 27 A HA 0.482 4.795 4.320 -0.011 0.000 0.251 27 A C -1.345 176.464 177.584 0.374 0.000 1.089 27 A CA -0.187 52.011 52.037 0.268 0.000 0.779 27 A CB 0.023 19.123 19.000 0.166 0.000 1.022 27 A HN 0.542 8.692 8.150 -0.000 0.000 0.492 28 F N 3.114 123.173 119.950 0.181 0.000 2.371 28 F HA 0.493 5.017 4.527 -0.005 0.000 0.363 28 F C -0.322 175.596 175.800 0.197 0.000 1.122 28 F CA -1.096 57.012 58.000 0.181 0.000 1.129 28 F CB 0.679 39.771 39.000 0.153 0.000 1.173 28 F HN 0.524 8.824 8.300 -0.000 0.000 0.489 29 c N 5.163 123.651 118.600 -0.185 0.000 2.379 29 c HA 0.773 5.336 4.570 -0.011 0.000 0.323 29 c C -0.350 173.663 174.090 -0.128 0.000 1.262 29 c CA -0.854 55.443 56.329 -0.052 0.000 1.581 29 c CB -0.177 42.364 42.510 0.052 0.000 2.221 29 c HN 0.964 9.194 8.230 -0.000 0.000 0.497 30 c N 0.000 118.656 118.600 0.093 0.000 2.653 30 c HA 0.000 4.563 4.570 -0.011 0.000 0.325 30 c CA 0.000 56.348 56.329 0.032 0.000 1.963 30 c CB 0.000 42.427 42.510 -0.139 0.000 2.134 30 c HN 0.000 8.230 8.230 -0.000 0.000 0.568