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 2r9b_1_D DATA FIRST_RESID 901 DATA SEQUENCE KPFSXLQF 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 901 K HA 0.000 nan 4.320 nan 0.000 0.191 901 K C 0.000 176.615 176.600 0.025 0.000 0.988 901 K CA 0.000 56.289 56.287 0.003 0.000 0.838 901 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 902 P HA 0.188 nan 4.420 nan 0.000 0.282 902 P C -0.747 176.603 177.300 0.083 0.000 1.274 902 P CA -0.265 62.875 63.100 0.066 0.000 0.770 902 P CB 0.146 31.876 31.700 0.051 0.000 0.867 903 F N 2.568 122.527 119.950 0.015 0.000 2.452 903 F HA 0.113 4.640 4.527 -0.000 0.000 0.358 903 F C 0.900 176.713 175.800 0.022 0.000 1.141 903 F CA 1.191 59.201 58.000 0.017 0.000 1.004 903 F CB -0.097 38.911 39.000 0.013 0.000 1.046 903 F HN 0.417 nan 8.300 nan 0.000 0.575 907 Q N 2.177 121.896 119.800 -0.136 0.000 2.245 907 Q HA 0.824 5.164 4.340 0.000 0.000 0.256 907 Q C -1.380 174.441 176.000 -0.299 0.000 0.942 907 Q CA -0.532 55.212 55.803 -0.098 0.000 0.896 907 Q CB 2.232 30.926 28.738 -0.074 0.000 1.272 907 Q HN 0.423 nan 8.270 nan 0.000 0.442 908 F N 0.000 119.941 119.950 -0.016 0.000 2.286 908 F HA 0.000 4.527 4.527 0.000 0.000 0.279 908 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 908 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 908 F HN 0.000 nan 8.300 nan 0.000 0.574