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 1w9e_1_T DATA FIRST_RESID 2 DATA SEQUENCE NEFYF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.454 175.510 -0.093 0.000 1.280 2 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 2 N CB 0.000 38.499 38.487 0.019 0.000 1.341 3 E N 0.065 120.130 120.200 -0.225 0.000 2.299 3 E HA 0.678 5.028 4.350 -0.000 0.000 0.260 3 E C -1.060 175.272 176.600 -0.446 0.000 0.944 3 E CA -0.732 55.580 56.400 -0.147 0.000 0.815 3 E CB 1.700 31.353 29.700 -0.077 0.000 1.252 3 E HN -0.073 nan 8.360 nan 0.000 0.418 4 F N 0.440 120.231 119.950 -0.264 0.000 2.551 4 F HA 0.273 4.800 4.527 -0.000 0.000 0.316 4 F C -1.006 174.523 175.800 -0.452 0.000 1.089 4 F CA -1.218 56.533 58.000 -0.416 0.000 0.915 4 F CB 1.694 40.235 39.000 -0.764 0.000 1.186 4 F HN 0.444 nan 8.300 nan 0.000 0.456 5 Y N 4.471 124.634 120.300 -0.228 0.000 2.385 5 Y HA 0.557 5.107 4.550 -0.000 0.000 0.341 5 Y C -1.637 174.294 175.900 0.052 0.000 0.965 5 Y CA -1.883 56.146 58.100 -0.118 0.000 1.180 5 Y CB -0.018 38.421 38.460 -0.036 0.000 1.139 5 Y HN 0.370 nan 8.280 nan 0.000 0.502 6 F N 0.000 120.025 119.950 0.125 0.000 0.000 6 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 6 F CA 0.000 57.969 58.000 -0.052 0.000 0.000 6 F CB 0.000 39.019 39.000 0.032 0.000 0.000 6 F HN 0.000 nan 8.300 nan 0.000 0.000