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 1afe_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.197 176.300 -0.172 0.000 2.045 55 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 55 D CB 0.000 40.696 40.800 -0.174 0.000 0.688 56 F N 2.890 122.840 119.950 -0.000 0.000 2.456 56 F HA 0.282 4.809 4.527 -0.000 0.000 0.358 56 F C 1.188 176.988 175.800 -0.000 0.000 1.095 56 F CA -0.278 57.722 58.000 -0.000 0.000 1.216 56 F CB 0.699 39.699 39.000 -0.000 0.000 1.125 56 F HN -0.150 nan 8.300 nan 0.000 0.549 57 E N 2.699 122.966 120.200 0.111 0.000 2.373 57 E HA 0.062 4.414 4.350 0.004 0.000 0.267 57 E C -0.649 176.013 176.600 0.103 0.000 1.032 57 E CA -0.897 55.550 56.400 0.077 0.000 0.889 57 E CB 0.596 30.318 29.700 0.036 0.000 0.984 57 E HN 0.483 nan 8.360 nan 0.000 0.425 58 E N 3.206 123.447 120.200 0.068 0.000 2.465 58 E HA 0.081 4.433 4.350 0.004 0.000 0.260 58 E C 0.021 176.649 176.600 0.047 0.000 0.980 58 E CA 0.327 56.759 56.400 0.053 0.000 0.927 58 E CB -0.080 29.641 29.700 0.035 0.000 0.934 58 E HN 0.458 nan 8.360 nan 0.000 0.459 59 I N -0.549 120.045 120.570 0.040 0.000 3.078 59 I HA 0.547 4.719 4.170 0.004 0.000 0.318 59 I C -1.958 174.170 176.117 0.019 0.000 1.016 59 I CA -2.669 58.650 61.300 0.030 0.000 1.130 59 I CB 0.202 38.217 38.000 0.025 0.000 1.397 59 I HN 0.208 nan 8.210 nan 0.000 0.570 60 P HA 0.126 nan 4.420 nan 0.000 0.276 60 P C 0.132 177.436 177.300 0.007 0.000 1.230 60 P CA -0.116 62.990 63.100 0.011 0.000 0.776 60 P CB 0.930 32.635 31.700 0.009 0.000 0.888 61 E N 1.796 121.999 120.200 0.006 0.000 2.267 61 E HA -0.160 4.192 4.350 0.004 0.000 0.197 61 E C 0.769 177.369 176.600 0.001 0.000 0.998 61 E CA 0.489 56.891 56.400 0.003 0.000 0.830 61 E CB 0.279 29.981 29.700 0.003 0.000 0.751 61 E HN 0.570 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.220 121.223 -0.006 0.000 2.949 64 L HA 0.000 4.342 4.340 0.004 0.000 0.249 64 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502