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 3hjd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcX 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 0.000 177.368 177.584 -0.359 0.000 1.274 1 A CA 0.000 51.898 52.037 -0.231 0.000 0.836 1 A CB 0.000 18.885 19.000 -0.192 0.000 0.831 2 c N 0.941 119.238 118.600 -0.505 0.000 2.529 2 c HA 0.978 5.549 4.570 0.000 0.000 0.329 2 c C -0.824 172.878 174.090 -0.647 0.000 1.194 2 c CA -0.533 55.520 56.329 -0.459 0.000 1.779 2 c CB 0.722 43.020 42.510 -0.352 0.000 2.322 2 c HN 0.747 nan 8.230 nan 0.000 0.500 3 Y N -0.693 119.616 120.300 0.016 0.000 2.571 3 Y HA 0.462 5.012 4.550 0.000 0.000 0.341 3 Y C -0.058 175.928 175.900 0.144 0.000 1.076 3 Y CA -0.752 57.399 58.100 0.085 0.000 1.029 3 Y CB 0.958 39.449 38.460 0.052 0.000 1.308 3 Y HN 0.623 nan 8.280 nan 0.000 0.461 4 c N 2.894 121.673 118.600 0.298 0.000 2.388 4 c HA 0.727 5.298 4.570 0.000 0.000 0.362 4 c C 0.011 174.295 174.090 0.323 0.000 1.266 4 c CA -0.713 55.739 56.329 0.204 0.000 2.028 4 c CB -0.300 42.094 42.510 -0.192 0.000 2.440 4 c HN 0.684 nan 8.230 nan 0.000 0.547 5 R N 2.491 123.258 120.500 0.445 0.000 2.698 5 R HA 0.751 5.091 4.340 0.000 0.000 0.275 5 R C -1.188 175.334 176.300 0.369 0.000 1.001 5 R CA -0.524 55.830 56.100 0.422 0.000 0.896 5 R CB 1.819 32.258 30.300 0.232 0.000 1.218 5 R HN 0.838 nan 8.270 nan 0.000 0.462 6 I N -0.646 120.056 120.570 0.221 0.000 2.608 6 I HA 0.531 4.702 4.170 0.000 0.000 0.295 6 I C -1.673 174.448 176.117 0.007 0.000 1.049 6 I CA -1.957 59.343 61.300 -0.000 0.000 1.063 6 I CB 2.212 40.052 38.000 -0.266 0.000 1.248 6 I HN 0.536 nan 8.210 nan 0.000 0.424 7 P HA 0.414 nan 4.420 nan 0.000 0.251 7 P C 0.038 177.342 177.300 0.007 0.000 1.223 7 P CA 0.289 63.373 63.100 -0.027 0.000 0.796 7 P CB 0.725 32.407 31.700 -0.031 0.000 1.068 8 A N -0.997 121.844 122.820 0.036 0.000 2.566 8 A HA 0.479 4.799 4.320 0.000 0.000 0.290 8 A C -0.819 176.802 177.584 0.061 0.000 1.071 8 A CA -0.608 51.455 52.037 0.044 0.000 0.658 8 A CB 0.371 19.384 19.000 0.023 0.000 1.285 8 A HN 0.084 nan 8.150 nan 0.000 0.427 9 c N 0.985 119.620 118.600 0.058 0.000 2.689 9 c HA 0.491 5.061 4.570 0.000 0.000 0.409 9 c C 1.075 175.189 174.090 0.041 0.000 1.293 9 c CA -0.004 56.361 56.329 0.059 0.000 2.136 9 c CB -0.991 41.548 42.510 0.047 0.000 2.719 9 c HN 0.732 nan 8.230 nan 0.000 0.644 10 I N 1.005 121.600 120.570 0.041 0.000 2.834 10 I HA 0.626 4.796 4.170 0.000 0.000 0.305 10 I C 0.561 176.692 176.117 0.023 0.000 1.008 10 I CA -0.517 60.800 61.300 0.028 0.000 1.273 10 I CB 0.474 38.489 38.000 0.024 0.000 1.432 10 I HN 0.683 nan 8.210 nan 0.000 0.557 11 A N 3.070 125.900 122.820 0.016 0.000 2.540 11 A HA 0.427 4.747 4.320 0.000 0.000 0.239 11 A C 1.267 178.860 177.584 0.016 0.000 1.061 11 A CA 0.531 52.575 52.037 0.013 0.000 0.758 11 A CB -0.783 18.222 19.000 0.009 0.000 0.991 11 A HN 1.847 nan 8.150 nan 0.000 0.502 12 G N 1.496 110.305 108.800 0.016 0.000 2.194 12 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 12 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 12 G C 0.020 174.937 174.900 0.028 0.000 0.987 12 G CA 0.483 45.595 45.100 0.020 0.000 0.635 12 G HN 0.853 nan 8.290 nan 0.000 0.520 13 E N -0.330 119.889 120.200 0.031 0.000 2.235 13 E HA 0.719 5.069 4.350 0.000 0.000 0.265 13 E C 0.007 176.627 176.600 0.033 0.000 0.940 13 E CA -0.924 55.500 56.400 0.041 0.000 0.819 13 E CB 1.378 31.107 29.700 0.048 0.000 1.206 13 E HN 0.249 nan 8.360 nan 0.000 0.409 14 R N 0.961 121.493 120.500 0.054 0.000 2.637 14 R HA 0.364 4.704 4.340 0.000 0.000 0.291 14 R C -0.493 175.814 176.300 0.011 0.000 0.963 14 R CA -0.820 55.286 56.100 0.010 0.000 0.901 14 R CB 1.949 32.265 30.300 0.026 0.000 1.160 14 R HN 0.293 nan 8.270 nan 0.000 0.457 15 R N 2.080 122.539 120.500 -0.070 0.000 2.298 15 R HA 0.095 4.435 4.340 0.000 0.000 0.310 15 R C -0.415 175.807 176.300 -0.129 0.000 1.068 15 R CA 0.256 56.337 56.100 -0.032 0.000 0.957 15 R CB 0.468 30.765 30.300 -0.005 0.000 1.003 15 R HN 0.680 nan 8.270 nan 0.000 0.454 16 Y N 2.542 122.826 120.300 -0.027 0.000 2.481 16 Y HA 0.360 4.910 4.550 0.000 0.000 0.247 16 Y C 0.968 177.018 175.900 0.250 0.000 1.151 16 Y CA 0.647 58.786 58.100 0.065 0.000 1.238 16 Y CB 1.838 40.277 38.460 -0.034 0.000 1.179 16 Y HN 0.880 nan 8.280 nan 0.000 0.524 17 G N -1.028 108.003 108.800 0.385 0.000 2.360 17 G HA2 0.335 4.295 3.960 0.000 0.000 0.276 17 G HA3 0.335 4.295 3.960 0.000 0.000 0.276 17 G C -1.378 173.677 174.900 0.259 0.000 1.256 17 G CA -0.721 44.568 45.100 0.314 0.000 0.890 17 G HN -0.235 nan 8.290 nan 0.000 0.486 18 T N -0.184 114.465 114.554 0.158 0.000 2.921 18 T HA 0.577 4.927 4.350 0.000 0.000 0.297 18 T C -0.163 174.553 174.700 0.027 0.000 1.013 18 T CA -0.264 61.904 62.100 0.114 0.000 0.990 18 T CB 1.153 70.065 68.868 0.073 0.000 1.023 18 T HN 0.804 nan 8.240 nan 0.000 0.447 22 Q N 1.051 121.149 119.800 0.497 0.000 2.461 22 Q HA -0.186 4.155 4.340 0.000 0.000 0.273 22 Q C 1.167 177.339 176.000 0.288 0.000 1.163 22 Q CA 1.777 57.807 55.803 0.378 0.000 0.929 22 Q CB -1.729 27.319 28.738 0.517 0.000 1.334 22 Q HN 2.116 nan 8.270 nan 0.000 0.499 23 G N 0.065 108.997 108.800 0.221 0.000 2.162 23 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 23 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 23 G C 0.058 175.003 174.900 0.075 0.000 0.976 23 G CA 0.712 45.887 45.100 0.125 0.000 0.655 23 G HN 0.536 nan 8.290 nan 0.000 0.533 24 R N -0.762 119.793 120.500 0.092 0.000 2.817 24 R HA 0.743 5.083 4.340 0.000 0.000 0.268 24 R C -0.800 175.461 176.300 -0.065 0.000 1.027 24 R CA -1.145 54.908 56.100 -0.079 0.000 0.928 24 R CB 0.788 30.915 30.300 -0.289 0.000 1.228 24 R HN 0.247 nan 8.270 nan 0.000 0.469 25 L N 0.997 122.140 121.223 -0.132 0.000 2.350 25 L HA 0.476 4.816 4.340 0.000 0.000 0.275 25 L C -0.864 175.915 176.870 -0.152 0.000 1.099 25 L CA -0.561 54.257 54.840 -0.037 0.000 0.808 25 L CB 0.611 42.657 42.059 -0.022 0.000 1.149 25 L HN 0.502 nan 8.230 nan 0.000 0.442 26 W N 0.748 121.988 121.300 -0.100 0.000 2.864 26 W HA 0.663 5.323 4.660 0.000 0.000 0.343 26 W C -0.208 176.305 176.519 -0.010 0.000 1.109 26 W CA -0.680 56.626 57.345 -0.064 0.000 1.192 26 W CB 1.550 30.936 29.460 -0.124 0.000 1.426 26 W HN 0.436 nan 8.180 nan 0.000 0.529 27 A N 2.393 125.378 122.820 0.275 0.000 2.401 27 A HA 0.465 4.786 4.320 0.000 0.000 0.259 27 A C -1.275 176.485 177.584 0.294 0.000 1.103 27 A CA -0.234 51.938 52.037 0.225 0.000 0.789 27 A CB -0.065 19.028 19.000 0.154 0.000 1.035 27 A HN 0.544 nan 8.150 nan 0.000 0.491 28 F N 3.558 123.573 119.950 0.108 0.000 2.391 28 F HA 0.529 5.057 4.527 0.000 0.000 0.359 28 F C -0.460 175.424 175.800 0.141 0.000 1.122 28 F CA -1.408 56.651 58.000 0.097 0.000 1.120 28 F CB 0.476 39.518 39.000 0.070 0.000 1.142 28 F HN 0.493 nan 8.300 nan 0.000 0.483 29 c N 5.554 124.034 118.600 -0.201 0.000 2.408 29 c HA 0.765 5.335 4.570 0.000 0.000 0.321 29 c C -0.392 173.547 174.090 -0.252 0.000 1.245 29 c CA -0.800 55.450 56.329 -0.132 0.000 1.523 29 c CB -0.028 42.511 42.510 0.049 0.000 2.178 29 c HN 0.998 nan 8.230 nan 0.000 0.488 30 c N 0.000 118.504 118.600 -0.160 0.000 2.653 30 c HA 0.000 4.570 4.570 0.000 0.000 0.325 30 c CA 0.000 56.219 56.329 -0.183 0.000 1.963 30 c CB 0.000 42.258 42.510 -0.420 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568