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 3g5y_1_E DATA FIRST_RESID 287 DATA SEQUENCE cGADSYEMEE DGVRKc 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 287 c HA 0.000 nan 4.570 nan 0.000 0.325 287 c C 0.000 174.102 174.090 0.020 0.000 1.270 287 c CA 0.000 56.337 56.329 0.013 0.000 1.963 287 c CB 0.000 42.519 42.510 0.015 0.000 2.134 288 G N 0.957 109.764 108.800 0.013 0.000 2.690 288 G HA2 0.445 4.406 3.960 0.001 0.000 0.239 288 G HA3 0.445 4.406 3.960 0.001 0.000 0.239 288 G C 1.030 175.945 174.900 0.026 0.000 1.233 288 G CA 0.381 45.490 45.100 0.015 0.000 0.847 288 G HN 1.629 nan 8.290 nan 0.000 0.588 289 A N -0.097 122.737 122.820 0.023 0.000 2.225 289 A HA -0.012 4.309 4.320 0.001 0.000 0.215 289 A C 1.778 179.383 177.584 0.036 0.000 1.164 289 A CA 1.803 53.857 52.037 0.029 0.000 0.710 289 A CB -0.162 18.850 19.000 0.020 0.000 0.780 289 A HN 0.700 nan 8.150 nan 0.000 0.473 290 D N -1.618 118.802 120.400 0.034 0.000 2.349 290 D HA 0.155 4.796 4.640 0.001 0.000 0.214 290 D C 0.263 176.596 176.300 0.054 0.000 1.063 290 D CA 0.320 54.343 54.000 0.038 0.000 0.847 290 D CB 0.108 40.921 40.800 0.022 0.000 0.933 290 D HN 0.131 nan 8.370 nan 0.000 0.513 291 S N -0.823 114.916 115.700 0.065 0.000 2.661 291 S HA 0.624 5.095 4.470 0.001 0.000 0.285 291 S C -1.501 173.193 174.600 0.156 0.000 1.138 291 S CA -0.866 57.367 58.200 0.056 0.000 0.855 291 S CB 1.389 64.586 63.200 -0.006 0.000 1.136 291 S HN 0.331 nan 8.310 nan 0.000 0.484 292 Y N -0.582 119.718 120.300 -0.000 0.000 2.553 292 Y HA 0.651 5.201 4.550 -0.000 0.000 0.347 292 Y C -0.496 175.404 175.900 -0.000 0.000 1.019 292 Y CA -1.110 56.990 58.100 -0.000 0.000 1.032 292 Y CB 0.747 39.207 38.460 -0.000 0.000 1.284 292 Y HN 0.573 nan 8.280 nan 0.000 0.466 293 E N 4.872 125.134 120.200 0.103 0.000 2.351 293 E HA 0.211 4.562 4.350 0.001 0.000 0.266 293 E C -0.609 176.007 176.600 0.026 0.000 1.031 293 E CA -0.271 56.142 56.400 0.023 0.000 0.911 293 E CB 0.477 30.204 29.700 0.045 0.000 0.986 293 E HN 0.728 nan 8.360 nan 0.000 0.446 294 M N 2.421 121.977 119.600 -0.074 0.000 2.821 294 M HA 0.536 5.016 4.480 0.001 0.000 0.304 294 M C -0.479 175.810 176.300 -0.018 0.000 1.233 294 M CA -0.982 54.292 55.300 -0.043 0.000 0.851 294 M CB 1.763 34.276 32.600 -0.146 0.000 1.723 294 M HN 0.262 nan 8.290 nan 0.000 0.493 295 E N 1.476 121.677 120.200 0.001 0.000 2.199 295 E HA 0.334 4.685 4.350 0.001 0.000 0.265 295 E C -1.973 174.624 176.600 -0.004 0.000 0.882 295 E CA -0.113 56.287 56.400 0.000 0.000 0.759 295 E CB 2.162 31.869 29.700 0.012 0.000 1.148 295 E HN 0.847 nan 8.360 nan 0.000 0.412 296 E N 4.191 124.386 120.200 -0.010 0.000 2.216 296 E HA 0.222 4.573 4.350 0.001 0.000 0.260 296 E C -0.958 175.639 176.600 -0.006 0.000 0.880 296 E CA -0.382 56.013 56.400 -0.009 0.000 0.765 296 E CB 0.540 30.230 29.700 -0.017 0.000 1.174 296 E HN 0.495 nan 8.360 nan 0.000 0.417 297 D N 3.443 123.841 120.400 -0.003 0.000 2.945 297 D HA -0.200 4.441 4.640 0.001 0.000 0.225 297 D C 0.699 176.999 176.300 -0.001 0.000 1.158 297 D CA 1.753 55.752 54.000 -0.002 0.000 0.805 297 D CB -1.261 39.537 40.800 -0.004 0.000 1.098 297 D HN 0.961 nan 8.370 nan 0.000 0.426 298 G N -2.262 106.538 108.800 -0.000 0.000 2.175 298 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 298 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 298 G C 0.296 175.195 174.900 -0.001 0.000 0.982 298 G CA 0.211 45.311 45.100 0.001 0.000 0.641 298 G HN 0.673 nan 8.290 nan 0.000 0.527 299 V N 1.419 121.331 119.914 -0.004 0.000 2.394 299 V HA 0.670 4.790 4.120 0.001 0.000 0.282 299 V C 0.658 176.747 176.094 -0.008 0.000 1.031 299 V CA -0.976 61.321 62.300 -0.006 0.000 0.881 299 V CB 1.434 33.252 31.823 -0.009 0.000 0.982 299 V HN 0.307 nan 8.190 nan 0.000 0.451 300 R N 3.740 124.236 120.500 -0.007 0.000 2.441 300 R HA 0.662 5.003 4.340 0.001 0.000 0.284 300 R C -0.405 175.884 176.300 -0.018 0.000 1.070 300 R CA -0.147 55.948 56.100 -0.009 0.000 1.047 300 R CB 0.568 30.867 30.300 -0.001 0.000 1.016 300 R HN 0.692 nan 8.270 nan 0.000 0.477 301 K N 0.995 121.376 120.400 -0.032 0.000 2.551 301 K HA 0.441 4.762 4.320 0.001 0.000 0.269 301 K C -0.902 175.658 176.600 -0.067 0.000 0.949 301 K CA -0.794 55.466 56.287 -0.044 0.000 0.849 301 K CB 1.964 34.434 32.500 -0.050 0.000 1.411 301 K HN 0.469 nan 8.250 nan 0.000 0.432 302 c N 0.000 118.562 118.600 -0.063 0.000 2.653 302 c HA 0.000 4.571 4.570 0.001 0.000 0.325 302 c CA 0.000 56.281 56.329 -0.081 0.000 1.963 302 c CB 0.000 42.483 42.510 -0.045 0.000 2.134 302 c HN 0.000 nan 8.230 nan 0.000 0.568