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 2wv4_1_D DATA FIRST_RESID 2 DATA SEQUENCE APAKQLLNF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 P HA 0.786 nan 4.420 nan 0.000 0.276 3 P C -0.286 177.013 177.300 -0.002 0.000 1.252 3 P CA -0.078 63.021 63.100 -0.002 0.000 0.802 3 P CB 1.402 33.101 31.700 -0.002 0.000 1.035 4 A N 0.912 123.730 122.820 -0.003 0.000 2.356 4 A HA 0.462 4.788 4.320 0.010 0.000 0.323 4 A C -0.223 177.356 177.584 -0.007 0.000 1.119 4 A CA -0.944 51.091 52.037 -0.004 0.000 0.790 4 A CB 0.850 19.848 19.000 -0.002 0.000 1.273 4 A HN 0.536 nan 8.150 nan 0.000 0.452 5 K N 1.276 121.670 120.400 -0.010 0.000 2.451 5 K HA 0.093 4.419 4.320 0.010 0.000 0.280 5 K C -0.256 176.334 176.600 -0.018 0.000 1.020 5 K CA 0.474 56.752 56.287 -0.014 0.000 1.008 5 K CB 0.438 32.928 32.500 -0.016 0.000 0.917 5 K HN 0.643 nan 8.250 nan 0.000 0.478 6 Q N 2.640 122.428 119.800 -0.020 0.000 2.640 6 Q HA 0.115 4.461 4.340 0.010 0.000 0.389 6 Q C -0.872 175.105 176.000 -0.037 0.000 1.012 6 Q CA -0.458 55.330 55.803 -0.024 0.000 1.060 6 Q CB 0.241 28.969 28.738 -0.017 0.000 1.332 6 Q HN 0.339 nan 8.270 nan 0.000 0.418 7 L N 1.116 122.309 121.223 -0.049 0.000 2.289 7 L HA 0.306 4.652 4.340 0.010 0.000 0.285 7 L C -0.798 176.010 176.870 -0.104 0.000 1.049 7 L CA -0.726 54.070 54.840 -0.074 0.000 0.804 7 L CB 0.778 42.795 42.059 -0.070 0.000 1.195 7 L HN 0.162 nan 8.230 nan 0.000 0.428 8 L N 5.992 127.123 121.223 -0.153 0.000 2.407 8 L HA 0.321 4.667 4.340 0.010 0.000 0.282 8 L C -0.151 176.480 176.870 -0.399 0.000 1.110 8 L CA 0.706 55.412 54.840 -0.223 0.000 0.863 8 L CB -0.584 41.335 42.059 -0.233 0.000 1.207 8 L HN 0.773 nan 8.230 nan 0.000 0.454 9 N N 4.254 122.807 118.700 -0.244 0.000 2.508 9 N HA 0.514 5.260 4.740 0.010 0.000 0.285 9 N C -0.938 174.554 175.510 -0.029 0.000 1.144 9 N CA -0.483 52.447 53.050 -0.200 0.000 0.978 9 N CB 0.919 39.373 38.487 -0.055 0.000 1.180 9 N HN 0.471 nan 8.380 nan 0.000 0.484 10 F N 0.000 119.950 119.950 -0.000 0.000 2.286 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 10 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574