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 2wzq_1_C DATA FIRST_RESID 49 DATA SEQUENCE ADLSLEKAAN VQW 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 49 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 49 A C 0.000 177.584 177.584 -0.000 0.000 1.274 49 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 49 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 50 D N 0.388 120.788 120.400 -0.000 0.000 2.766 50 D HA 0.423 5.063 4.640 -0.000 0.000 0.284 50 D C 0.342 176.642 176.300 -0.000 0.000 1.050 50 D CA 0.902 54.902 54.000 -0.000 0.000 0.945 50 D CB -0.046 40.754 40.800 -0.000 0.000 1.272 50 D HN 0.946 9.316 8.370 -0.000 0.000 0.482 51 L N -1.485 119.738 121.223 -0.000 0.000 2.465 51 L HA 0.845 5.185 4.340 -0.000 0.000 0.257 51 L C -0.504 176.366 176.870 -0.000 0.000 0.988 51 L CA -0.885 53.955 54.840 -0.000 0.000 0.827 51 L CB 2.166 44.225 42.059 -0.000 0.000 1.397 51 L HN 0.094 8.324 8.230 -0.000 0.000 0.410 52 S N 0.933 116.633 115.700 -0.000 0.000 2.971 52 S HA 0.879 5.349 4.470 -0.000 0.000 0.320 52 S C -0.768 173.832 174.600 -0.000 0.000 1.111 52 S CA -0.874 57.326 58.200 -0.000 0.000 0.870 52 S CB 1.284 64.484 63.200 -0.000 0.000 1.331 52 S HN 0.692 9.002 8.310 -0.000 0.000 0.635 53 L N 0.091 121.314 121.223 -0.000 0.000 2.283 53 L HA 0.723 5.063 4.340 -0.000 0.000 0.259 53 L C -0.820 176.050 176.870 -0.000 0.000 1.027 53 L CA -0.571 54.269 54.840 -0.000 0.000 0.828 53 L CB 2.111 44.170 42.059 -0.000 0.000 1.380 53 L HN 0.859 9.089 8.230 -0.000 0.000 0.425 54 E N 1.579 121.779 120.200 -0.000 0.000 2.404 54 E HA 0.101 4.451 4.350 -0.000 0.000 0.298 54 E C -1.366 175.234 176.600 -0.000 0.000 0.908 54 E CA -0.587 55.813 56.400 -0.000 0.000 0.808 54 E CB 1.784 31.484 29.700 -0.000 0.000 1.380 54 E HN 0.398 8.758 8.360 -0.000 0.000 0.392 55 K N 2.755 123.155 120.400 -0.000 0.000 2.430 55 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 55 K C 0.382 176.982 176.600 -0.000 0.000 1.063 55 K CA 0.741 57.028 56.287 -0.000 0.000 1.071 55 K CB 0.557 33.057 32.500 -0.000 0.000 0.899 55 K HN 0.532 8.782 8.250 -0.000 0.000 0.473 56 A N 3.932 126.752 122.820 -0.000 0.000 1.963 56 A HA 0.401 4.721 4.320 -0.000 0.000 0.207 56 A C 0.461 178.045 177.584 -0.000 0.000 1.243 56 A CA 0.933 52.970 52.037 -0.000 0.000 0.728 56 A CB 0.175 19.175 19.000 -0.000 0.000 0.895 56 A HN 0.757 8.907 8.150 -0.000 0.000 0.467 57 A N -1.108 121.712 122.820 -0.000 0.000 2.534 57 A HA 0.699 5.019 4.320 -0.000 0.000 0.300 57 A C -1.529 176.055 177.584 -0.000 0.000 1.223 57 A CA -0.617 51.420 52.037 -0.000 0.000 0.666 57 A CB 0.539 19.539 19.000 -0.000 0.000 1.316 57 A HN 0.273 8.423 8.150 -0.000 0.000 0.468 58 N N -1.593 117.107 118.700 -0.000 0.000 2.357 58 N HA 0.527 5.267 4.740 -0.000 0.000 0.284 58 N C -1.378 174.132 175.510 -0.000 0.000 1.236 58 N CA -0.531 52.519 53.050 -0.000 0.000 0.774 58 N CB 2.095 40.582 38.487 -0.000 0.000 1.534 58 N HN 0.367 8.747 8.380 -0.000 0.000 0.478 59 V N 2.164 122.078 119.914 -0.000 0.000 2.403 59 V HA 0.179 4.299 4.120 -0.000 0.000 0.265 59 V C 0.157 176.251 176.094 -0.000 0.000 1.034 59 V CA 0.358 62.658 62.300 -0.000 0.000 1.036 59 V CB -0.859 30.964 31.823 -0.000 0.000 1.032 59 V HN 0.646 8.836 8.190 -0.000 0.000 0.478 60 Q N 3.444 123.244 119.800 -0.000 0.000 2.626 60 Q HA 0.613 4.953 4.340 -0.000 0.000 0.300 60 Q C -0.130 175.870 176.000 -0.000 0.000 0.988 60 Q CA -0.885 54.918 55.803 -0.000 0.000 0.761 60 Q CB 1.105 29.843 28.738 -0.000 0.000 1.494 60 Q HN 0.537 8.807 8.270 -0.000 0.000 0.439 61 W N 0.000 121.300 121.300 -0.000 0.000 0.000 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 61 W CA 0.000 57.345 57.345 -0.000 0.000 0.000 61 W CB 0.000 29.460 29.460 -0.000 0.000 0.000 61 W HN 0.000 8.180 8.180 -0.000 0.000 0.000