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 2qyf_1_E DATA FIRST_RESID 1 DATA SEQUENCE SWYSYPPPQR A 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.427 174.600 -0.289 0.000 1.055 1 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 1 S CB 0.000 63.100 63.200 -0.166 0.000 0.593 2 W N 1.174 122.325 121.300 -0.248 0.000 2.316 2 W HA 0.680 5.341 4.660 0.000 0.000 0.311 2 W C -0.791 175.468 176.519 -0.432 0.000 1.217 2 W CA 0.047 57.273 57.345 -0.197 0.000 1.199 2 W CB 0.447 29.833 29.460 -0.125 0.000 1.202 2 W HN 0.506 nan 8.180 nan 0.000 0.528 3 Y N 1.419 121.895 120.300 0.294 0.000 2.545 3 Y HA 0.496 5.045 4.550 -0.001 0.000 0.348 3 Y C 0.116 176.137 175.900 0.202 0.000 1.002 3 Y CA -1.197 57.014 58.100 0.186 0.000 1.039 3 Y CB 2.368 40.885 38.460 0.096 0.000 1.271 3 Y HN 0.253 nan 8.280 nan 0.000 0.467 4 S N 1.557 117.445 115.700 0.313 0.000 2.513 4 S HA 0.544 5.014 4.470 -0.001 0.000 0.299 4 S C -2.159 172.620 174.600 0.298 0.000 1.087 4 S CA -0.441 57.905 58.200 0.243 0.000 1.012 4 S CB 0.841 64.129 63.200 0.148 0.000 1.044 4 S HN 0.536 nan 8.310 nan 0.000 0.485 5 Y N 4.911 125.268 120.300 0.095 0.000 2.426 5 Y HA 0.548 5.097 4.550 -0.002 0.000 0.325 5 Y C -2.580 173.349 175.900 0.047 0.000 0.989 5 Y CA -2.510 55.630 58.100 0.067 0.000 1.284 5 Y CB 0.933 39.428 38.460 0.060 0.000 1.104 5 Y HN 0.579 nan 8.280 nan 0.000 0.481 6 P HA 0.301 nan 4.420 nan 0.000 0.276 6 P C -2.494 174.631 177.300 -0.293 0.000 1.243 6 P CA -0.937 62.078 63.100 -0.143 0.000 0.768 6 P CB 0.280 31.940 31.700 -0.065 0.000 0.856 7 P HA 0.081 nan 4.420 nan 0.000 0.269 7 P C -2.170 175.045 177.300 -0.143 0.000 1.211 7 P CA -0.712 62.284 63.100 -0.173 0.000 0.781 7 P CB -1.055 30.590 31.700 -0.093 0.000 0.877 8 P HA -0.025 nan 4.420 nan 0.000 0.263 8 P C -0.201 177.065 177.300 -0.056 0.000 1.175 8 P CA 0.228 63.282 63.100 -0.077 0.000 0.761 8 P CB 0.315 31.981 31.700 -0.056 0.000 0.794 9 Q N 2.542 122.315 119.800 -0.044 0.000 2.395 9 Q HA 0.117 4.456 4.340 -0.001 0.000 0.271 9 Q C 0.108 176.093 176.000 -0.025 0.000 1.026 9 Q CA 0.809 56.593 55.803 -0.031 0.000 0.900 9 Q CB 0.463 29.187 28.738 -0.024 0.000 1.266 9 Q HN 0.302 nan 8.270 nan 0.000 0.430 10 R N 0.923 121.410 120.500 -0.021 0.000 2.778 10 R HA 0.826 5.165 4.340 -0.001 0.000 0.277 10 R C -1.024 175.268 176.300 -0.013 0.000 0.977 10 R CA -0.776 55.314 56.100 -0.017 0.000 0.950 10 R CB 1.853 32.143 30.300 -0.017 0.000 1.165 10 R HN 0.710 nan 8.270 nan 0.000 0.474 11 A N 0.000 122.813 122.820 -0.011 0.000 0.000 11 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 11 A CA 0.000 52.032 52.037 -0.009 0.000 0.000 11 A CB 0.000 18.995 19.000 -0.007 0.000 0.000 11 A HN 0.000 nan 8.150 nan 0.000 0.000