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 2x70_1_F DATA FIRST_RESID 1 DATA SEQUENCE KILGXVFXV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.594 176.600 -0.010 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 2 I N -0.858 119.703 120.570 -0.015 0.000 3.156 2 I HA 0.325 4.495 4.170 -0.000 0.000 0.306 2 I C 0.425 176.530 176.117 -0.020 0.000 1.048 2 I CA -1.067 60.220 61.300 -0.023 0.000 1.207 2 I CB 0.279 38.260 38.000 -0.032 0.000 1.456 2 I HN 0.398 nan 8.210 nan 0.000 0.616 3 L N 2.858 124.063 121.223 -0.030 0.000 2.559 3 L HA 0.256 4.596 4.340 -0.000 0.000 0.282 3 L C 0.806 177.669 176.870 -0.011 0.000 1.232 3 L CA 0.870 55.698 54.840 -0.019 0.000 0.885 3 L CB 0.066 42.100 42.059 -0.042 0.000 1.131 3 L HN 0.857 nan 8.230 nan 0.000 0.498 9 V N 0.000 119.985 119.914 0.119 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.336 62.300 0.060 0.000 1.235 9 V CB 0.000 31.861 31.823 0.063 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556