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 3e3q_1_K DATA FIRST_RESID 1 DATA SEQUENCE QLSPFPFDL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.007 176.000 0.011 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 L N 0.091 121.323 121.223 0.016 0.000 2.472 2 L HA 0.623 4.963 4.340 -0.000 0.000 0.256 2 L C 0.964 177.844 176.870 0.016 0.000 1.111 2 L CA -0.327 54.521 54.840 0.013 0.000 0.800 2 L CB 0.689 42.758 42.059 0.016 0.000 1.286 2 L HN 0.686 nan 8.230 nan 0.000 0.479 3 S N 1.249 116.954 115.700 0.008 0.000 2.585 3 S HA 0.381 4.850 4.470 -0.000 0.000 0.273 3 S C -2.064 172.554 174.600 0.030 0.000 1.339 3 S CA -0.867 57.337 58.200 0.006 0.000 1.028 3 S CB 0.246 63.437 63.200 -0.015 0.000 0.906 3 S HN 0.507 nan 8.310 nan 0.000 0.528 4 P HA 0.136 nan 4.420 nan 0.000 0.272 4 P C -0.311 177.077 177.300 0.147 0.000 1.240 4 P CA -0.521 62.642 63.100 0.106 0.000 0.791 4 P CB 0.188 31.955 31.700 0.110 0.000 0.978 5 F N 3.061 123.045 119.950 0.056 0.000 2.612 5 F HA 0.049 4.576 4.527 -0.000 0.000 0.389 5 F C -1.380 174.489 175.800 0.115 0.000 1.055 5 F CA -0.720 57.321 58.000 0.069 0.000 1.232 5 F CB -0.106 38.934 39.000 0.066 0.000 1.044 5 F HN 0.247 nan 8.300 nan 0.000 0.560 6 P HA 0.131 nan 4.420 nan 0.000 0.276 6 P C -0.484 176.981 177.300 0.274 0.000 1.261 6 P CA -0.205 62.891 63.100 -0.008 0.000 0.800 6 P CB 0.677 32.286 31.700 -0.151 0.000 1.066 7 F N -0.359 119.601 119.950 0.018 0.000 2.435 7 F HA 0.071 4.598 4.527 -0.000 0.000 0.316 7 F C 1.359 177.179 175.800 0.032 0.000 1.220 7 F CA -0.795 57.242 58.000 0.062 0.000 1.241 7 F CB 0.415 39.439 39.000 0.040 0.000 1.234 7 F HN 0.168 nan 8.300 nan 0.000 0.569 8 D N 1.325 121.855 120.400 0.217 0.000 2.341 8 D HA 0.218 4.858 4.640 -0.000 0.000 0.245 8 D C 0.062 176.424 176.300 0.104 0.000 1.106 8 D CA -0.210 53.863 54.000 0.123 0.000 0.905 8 D CB 1.006 41.853 40.800 0.079 0.000 1.202 8 D HN 0.003 nan 8.370 nan 0.000 0.426 9 L N 0.000 121.260 121.223 0.062 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.867 54.840 0.046 0.000 0.813 9 L CB 0.000 42.073 42.059 0.023 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502