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 2whx_1_C DATA FIRST_RESID 49 DATA SEQUENCE ADLSLEKAAN VQWD 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 nan 4.320 nan 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 0.044 120.444 120.400 -0.000 0.000 2.368 50 D HA 0.478 5.126 4.640 0.014 0.000 0.240 50 D C -0.223 176.077 176.300 0.000 0.000 1.169 50 D CA 0.665 54.665 54.000 0.000 0.000 0.906 50 D CB 0.701 41.502 40.800 0.000 0.000 1.187 50 D HN 0.181 nan 8.370 nan 0.000 0.435 51 L N 1.252 122.476 121.223 0.000 0.000 2.333 51 L HA 0.450 4.799 4.340 0.014 0.000 0.280 51 L C 0.023 176.893 176.870 0.000 0.000 1.004 51 L CA -0.467 54.373 54.840 0.000 0.000 0.820 51 L CB 1.365 43.425 42.059 0.000 0.000 1.247 51 L HN 0.497 nan 8.230 nan 0.000 0.416 52 S N 3.224 118.924 115.700 0.000 0.000 2.667 52 S HA 0.902 5.380 4.470 0.014 0.000 0.292 52 S C -0.873 173.728 174.600 0.000 0.000 1.126 52 S CA -0.926 57.275 58.200 0.000 0.000 0.881 52 S CB 1.672 64.873 63.200 0.000 0.000 1.132 52 S HN 0.361 nan 8.310 nan 0.000 0.492 53 L N 0.526 121.750 121.223 0.001 0.000 2.354 53 L HA 0.689 5.038 4.340 0.014 0.000 0.269 53 L C -0.421 176.449 176.870 0.000 0.000 1.005 53 L CA -0.563 54.277 54.840 0.001 0.000 0.819 53 L CB 2.042 44.102 42.059 0.001 0.000 1.311 53 L HN 0.764 nan 8.230 nan 0.000 0.423 54 E N 1.726 121.926 120.200 0.000 0.000 2.292 54 E HA 0.259 4.618 4.350 0.014 0.000 0.272 54 E C -1.330 175.270 176.600 -0.000 0.000 0.881 54 E CA -0.927 55.473 56.400 -0.000 0.000 0.754 54 E CB 3.303 33.003 29.700 -0.001 0.000 1.201 54 E HN 0.355 nan 8.360 nan 0.000 0.425 55 K N 1.281 121.682 120.400 0.000 0.000 2.382 55 K HA 0.246 4.574 4.320 0.014 0.000 0.275 55 K C -0.067 176.533 176.600 -0.001 0.000 1.009 55 K CA 0.450 56.737 56.287 0.001 0.000 0.970 55 K CB 0.813 33.313 32.500 0.001 0.000 0.934 55 K HN 0.623 nan 8.250 nan 0.000 0.479 56 A N 3.298 126.118 122.820 -0.001 0.000 2.016 56 A HA 0.528 4.857 4.320 0.014 0.000 0.202 56 A C -0.163 177.419 177.584 -0.003 0.000 1.632 56 A CA 0.705 52.740 52.037 -0.003 0.000 0.891 56 A CB 0.224 19.221 19.000 -0.004 0.000 1.103 56 A HN 0.768 nan 8.150 nan 0.000 0.547 57 A N -0.956 121.863 122.820 -0.001 0.000 2.564 57 A HA 0.591 4.920 4.320 0.014 0.000 0.291 57 A C -1.769 175.818 177.584 0.005 0.000 1.102 57 A CA -0.708 51.329 52.037 -0.000 0.000 0.660 57 A CB 0.303 19.300 19.000 -0.005 0.000 1.283 57 A HN 0.195 nan 8.150 nan 0.000 0.430 58 N N -0.176 118.529 118.700 0.008 0.000 2.508 58 N HA 0.413 5.161 4.740 0.014 0.000 0.285 58 N C -0.458 175.065 175.510 0.021 0.000 1.144 58 N CA -0.302 52.757 53.050 0.015 0.000 0.978 58 N CB 1.724 40.221 38.487 0.017 0.000 1.180 58 N HN 0.385 nan 8.380 nan 0.000 0.484 59 V N 2.552 122.483 119.914 0.028 0.000 2.400 59 V HA 0.031 4.160 4.120 0.014 0.000 0.263 59 V C 0.408 176.538 176.094 0.060 0.000 1.026 59 V CA 0.390 62.715 62.300 0.041 0.000 1.077 59 V CB -1.075 30.772 31.823 0.040 0.000 1.054 59 V HN 0.674 nan 8.190 nan 0.000 0.477 60 Q N 4.102 123.947 119.800 0.075 0.000 2.522 60 Q HA 0.336 4.684 4.340 0.014 0.000 0.285 60 Q C -1.265 174.834 176.000 0.164 0.000 0.982 60 Q CA -0.917 54.956 55.803 0.116 0.000 0.805 60 Q CB 1.742 30.530 28.738 0.084 0.000 1.457 60 Q HN 0.585 nan 8.270 nan 0.000 0.394 61 W N 2.756 124.056 121.300 -0.000 0.000 2.251 61 W HA 0.208 4.868 4.660 -0.000 0.000 0.329 61 W C -0.551 175.968 176.519 -0.000 0.000 1.234 61 W CA 1.532 58.877 57.345 -0.000 0.000 1.228 61 W CB 0.685 30.145 29.460 -0.000 0.000 1.135 61 W HN 0.919 nan 8.180 nan 0.000 0.576 62 D N 0.000 120.208 120.400 -0.320 0.000 6.856 62 D HA 0.000 4.649 4.640 0.014 0.000 0.175 62 D CA 0.000 53.882 54.000 -0.198 0.000 0.868 62 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683