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 3fwv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEEVF 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 E N 2.142 122.317 120.200 -0.042 0.000 2.452 2 E HA 0.053 4.405 4.350 0.003 0.000 0.261 2 E C -0.634 175.897 176.600 -0.116 0.000 0.987 2 E CA 0.491 56.860 56.400 -0.052 0.000 0.926 2 E CB 0.393 30.076 29.700 -0.029 0.000 0.934 2 E HN 0.444 8.804 8.360 -0.000 0.000 0.452 3 E N 0.970 121.067 120.200 -0.172 0.000 2.360 3 E HA 0.161 4.513 4.350 0.003 0.000 0.269 3 E C 0.001 176.233 176.600 -0.613 0.000 1.022 3 E CA -0.310 55.858 56.400 -0.386 0.000 0.887 3 E CB 1.001 30.414 29.700 -0.480 0.000 0.990 3 E HN 0.269 8.629 8.360 -0.000 0.000 0.426 4 V N 0.301 119.861 119.914 -0.590 0.000 2.630 4 V HA 0.609 4.731 4.120 0.003 0.000 0.305 4 V C -0.608 175.088 176.094 -0.663 0.000 1.046 4 V CA -0.787 61.199 62.300 -0.522 0.000 0.934 4 V CB 0.660 32.361 31.823 -0.203 0.000 1.003 4 V HN 0.443 8.633 8.190 -0.000 0.000 0.451 5 F N 0.000 119.950 119.950 -0.000 0.000 0.000 5 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 5 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 5 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 5 F HN 0.000 8.300 8.300 -0.000 0.000 0.000