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 2v64_1_I DATA FIRST_RESID 1 DATA SEQUENCE SWYSYPPPQR AV 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 0.000 174.292 174.600 -0.513 0.000 1.055 1 S CA 0.000 58.001 58.200 -0.331 0.000 1.107 1 S CB 0.000 63.041 63.200 -0.264 0.000 0.593 2 W N 1.962 123.023 121.300 -0.399 0.000 2.438 2 W HA 0.740 5.401 4.660 0.002 0.000 0.324 2 W C -0.808 175.376 176.519 -0.558 0.000 1.119 2 W CA -0.281 56.868 57.345 -0.327 0.000 1.221 2 W CB 0.746 30.110 29.460 -0.160 0.000 1.253 2 W HN 0.600 nan 8.180 nan 0.000 0.555 3 Y N 1.263 121.735 120.300 0.286 0.000 2.457 3 Y HA 0.454 5.002 4.550 -0.002 0.000 0.343 3 Y C 0.004 176.021 175.900 0.195 0.000 0.994 3 Y CA -1.362 56.847 58.100 0.182 0.000 1.031 3 Y CB 2.282 40.808 38.460 0.109 0.000 1.246 3 Y HN 0.254 nan 8.280 nan 0.000 0.449 4 S N 3.089 118.981 115.700 0.320 0.000 2.503 4 S HA 0.578 5.047 4.470 -0.001 0.000 0.301 4 S C -1.770 172.999 174.600 0.282 0.000 1.087 4 S CA -0.443 57.905 58.200 0.245 0.000 1.042 4 S CB 0.724 64.020 63.200 0.159 0.000 1.043 4 S HN 0.695 nan 8.310 nan 0.000 0.489 5 Y N 5.602 125.956 120.300 0.090 0.000 2.535 5 Y HA 0.428 4.977 4.550 -0.002 0.000 0.341 5 Y C -2.297 173.630 175.900 0.045 0.000 1.041 5 Y CA -2.192 55.944 58.100 0.060 0.000 1.307 5 Y CB 1.066 39.558 38.460 0.052 0.000 1.095 5 Y HN 0.624 nan 8.280 nan 0.000 0.534 6 P HA 0.268 nan 4.420 nan 0.000 0.274 6 P C -2.770 174.451 177.300 -0.131 0.000 1.231 6 P CA -0.938 62.158 63.100 -0.006 0.000 0.790 6 P CB 1.012 32.746 31.700 0.056 0.000 0.951 7 P HA 0.257 nan 4.420 nan 0.000 0.276 7 P C -2.316 174.953 177.300 -0.052 0.000 1.261 7 P CA -1.430 61.577 63.100 -0.155 0.000 0.800 7 P CB -0.863 30.762 31.700 -0.126 0.000 1.066 8 P HA 0.072 nan 4.420 nan 0.000 0.265 8 P C 0.087 177.386 177.300 -0.001 0.000 1.193 8 P CA 0.225 63.327 63.100 0.003 0.000 0.765 8 P CB 0.479 32.182 31.700 0.005 0.000 0.823 9 Q N 1.439 121.244 119.800 0.009 0.000 2.452 9 Q HA -0.002 4.338 4.340 -0.001 0.000 0.214 9 Q C 1.308 177.310 176.000 0.003 0.000 0.966 9 Q CA 0.438 56.244 55.803 0.005 0.000 0.964 9 Q CB -0.103 28.640 28.738 0.009 0.000 0.992 9 Q HN 0.439 nan 8.270 nan 0.000 0.517 10 R N -0.541 119.961 120.500 0.003 0.000 2.616 10 R HA 0.311 4.651 4.340 -0.001 0.000 0.427 10 R C 0.592 176.892 176.300 -0.000 0.000 1.030 10 R CA 0.232 56.334 56.100 0.003 0.000 1.133 10 R CB 0.345 30.649 30.300 0.007 0.000 1.444 10 R HN 0.192 nan 8.270 nan 0.000 0.578 11 A N 0.327 123.144 122.820 -0.005 0.000 1.887 11 A HA 0.547 4.866 4.320 -0.001 0.000 0.210 11 A C 0.930 178.510 177.584 -0.007 0.000 1.221 11 A CA 1.450 53.483 52.037 -0.007 0.000 0.635 11 A CB 0.167 19.158 19.000 -0.014 0.000 0.881 11 A HN 0.295 nan 8.150 nan 0.000 0.456 12 V N 0.000 119.909 119.914 -0.008 0.000 2.409 12 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 12 V CA 0.000 nan 62.300 nan 0.000 1.235 12 V CB 0.000 nan 31.823 nan 0.000 1.184 12 V HN 0.000 nan 8.190 nan 0.000 0.556