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 2wv5_1_E DATA FIRST_RESID 2 DATA SEQUENCE APAKELLNF 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 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 P HA 0.541 nan 4.420 nan 0.000 0.266 3 P C -0.045 177.248 177.300 -0.011 0.000 1.195 3 P CA 0.212 63.306 63.100 -0.010 0.000 0.768 3 P CB 1.117 32.813 31.700 -0.008 0.000 0.838 4 A N 2.660 125.472 122.820 -0.014 0.000 2.337 4 A HA 0.406 4.727 4.320 0.001 0.000 0.331 4 A C 0.001 177.575 177.584 -0.016 0.000 1.137 4 A CA -0.969 51.058 52.037 -0.016 0.000 0.807 4 A CB 0.776 19.763 19.000 -0.021 0.000 1.250 4 A HN 0.558 nan 8.150 nan 0.000 0.468 5 K N 1.547 121.938 120.400 -0.016 0.000 2.484 5 K HA 0.044 4.365 4.320 0.001 0.000 0.280 5 K C -0.299 176.288 176.600 -0.021 0.000 1.013 5 K CA 0.459 56.737 56.287 -0.015 0.000 1.029 5 K CB 0.593 33.086 32.500 -0.012 0.000 0.902 5 K HN 0.658 nan 8.250 nan 0.000 0.481 6 E N 2.711 122.900 120.200 -0.018 0.000 2.338 6 E HA 0.004 4.355 4.350 0.001 0.000 0.231 6 E C -0.292 176.293 176.600 -0.024 0.000 1.231 6 E CA -0.269 56.117 56.400 -0.024 0.000 1.490 6 E CB 0.064 29.752 29.700 -0.020 0.000 1.360 6 E HN 0.292 nan 8.360 nan 0.000 0.435 7 L N 1.076 122.284 121.223 -0.024 0.000 2.421 7 L HA 0.251 4.592 4.340 0.001 0.000 0.263 7 L C -0.617 176.225 176.870 -0.047 0.000 1.122 7 L CA -0.622 54.207 54.840 -0.018 0.000 0.804 7 L CB 0.794 42.849 42.059 -0.006 0.000 1.150 7 L HN 0.031 nan 8.230 nan 0.000 0.457 8 L N 4.729 125.923 121.223 -0.049 0.000 2.272 8 L HA 0.473 4.814 4.340 0.001 0.000 0.284 8 L C -0.649 176.098 176.870 -0.204 0.000 1.045 8 L CA 0.171 54.921 54.840 -0.151 0.000 0.842 8 L CB -0.415 41.557 42.059 -0.146 0.000 1.224 8 L HN 0.645 nan 8.230 nan 0.000 0.430 9 N N 4.086 122.643 118.700 -0.239 0.000 2.509 9 N HA 0.465 5.206 4.740 0.001 0.000 0.287 9 N C -0.822 174.486 175.510 -0.336 0.000 1.121 9 N CA -0.031 52.928 53.050 -0.151 0.000 0.977 9 N CB 1.140 39.591 38.487 -0.060 0.000 1.167 9 N HN 0.343 nan 8.380 nan 0.000 0.476 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