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 1ca9_1_H DATA FIRST_RESID 419 DATA SEQUENCE GQVPFSKEEC 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 419 G HA2 0.000 nan 3.960 nan 0.000 0.244 419 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 419 G C 0.000 174.867 174.900 -0.056 0.000 0.946 419 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 420 Q N -1.463 118.290 119.800 -0.077 0.000 2.385 420 Q HA 0.318 4.661 4.340 0.004 0.000 0.195 420 Q C 0.071 176.033 176.000 -0.064 0.000 0.977 420 Q CA 0.896 56.661 55.803 -0.063 0.000 0.856 420 Q CB 0.498 29.194 28.738 -0.070 0.000 0.986 420 Q HN 0.400 nan 8.270 nan 0.000 0.558 421 V N 3.733 123.577 119.914 -0.117 0.000 2.260 421 V HA 0.367 4.490 4.120 0.004 0.000 0.263 421 V C -2.405 173.580 176.094 -0.181 0.000 1.036 421 V CA -1.337 60.903 62.300 -0.100 0.000 0.874 421 V CB 0.603 32.386 31.823 -0.067 0.000 1.116 421 V HN 0.309 nan 8.190 nan 0.000 0.454 422 P HA 0.113 nan 4.420 nan 0.000 0.263 422 P C -0.225 177.104 177.300 0.048 0.000 1.195 422 P CA 0.067 63.116 63.100 -0.086 0.000 0.762 422 P CB 0.210 31.894 31.700 -0.026 0.000 0.799 423 F N 1.173 121.123 119.950 -0.000 0.000 2.450 423 F HA 0.136 4.663 4.527 -0.000 0.000 0.339 423 F C 1.524 177.324 175.800 -0.000 0.000 1.146 423 F CA -0.861 57.139 58.000 -0.000 0.000 1.267 423 F CB 0.008 39.008 39.000 -0.000 0.000 1.178 423 F HN 0.242 nan 8.300 nan 0.000 0.585 424 S N 2.037 117.858 115.700 0.201 0.000 2.617 424 S HA 0.514 4.987 4.470 0.004 0.000 0.269 424 S C -0.587 174.058 174.600 0.075 0.000 1.292 424 S CA -0.927 57.332 58.200 0.098 0.000 1.010 424 S CB 1.127 64.360 63.200 0.054 0.000 0.944 424 S HN 0.525 nan 8.310 nan 0.000 0.536 425 K N 1.096 121.526 120.400 0.051 0.000 2.207 425 K HA 0.343 4.665 4.320 0.004 0.000 0.255 425 K C -0.455 176.157 176.600 0.019 0.000 0.941 425 K CA -0.598 55.710 56.287 0.036 0.000 0.825 425 K CB 1.637 34.159 32.500 0.036 0.000 1.119 425 K HN 0.688 nan 8.250 nan 0.000 0.430 426 E N 2.298 122.505 120.200 0.010 0.000 2.383 426 E HA -0.028 4.324 4.350 0.004 0.000 0.264 426 E C -0.083 176.520 176.600 0.006 0.000 1.050 426 E CA -0.206 56.196 56.400 0.004 0.000 0.896 426 E CB 0.705 30.404 29.700 -0.002 0.000 0.982 426 E HN 0.515 nan 8.360 nan 0.000 0.424 427 E N 1.251 121.453 120.200 0.004 0.000 2.409 427 E HA 0.224 4.576 4.350 0.004 0.000 0.257 427 E C -0.238 176.364 176.600 0.003 0.000 1.150 427 E CA -0.668 55.735 56.400 0.004 0.000 0.942 427 E CB 0.626 30.328 29.700 0.003 0.000 0.979 427 E HN 0.625 nan 8.360 nan 0.000 0.447 428 C N 0.000 119.302 119.300 0.004 0.000 2.653 428 C HA 0.000 4.462 4.460 0.004 0.000 0.325 428 C CA 0.000 59.020 59.018 0.003 0.000 1.963 428 C CB 0.000 27.742 27.740 0.004 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568