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 1rmh_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAPF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.434 177.584 -0.251 0.000 1.274 2 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 A N 1.200 123.751 122.820 -0.447 0.000 2.340 3 A HA 0.599 nan 4.320 nan 0.000 0.268 3 A C -1.972 175.386 177.584 -0.377 0.000 1.100 3 A CA -0.958 50.608 52.037 -0.783 0.000 0.803 3 A CB -0.659 17.895 19.000 -0.744 0.000 1.043 3 A HN 0.126 8.102 8.150 -0.289 0.000 0.488 4 P HA 0.431 nan 4.420 nan 0.000 0.278 4 P C -1.491 175.608 177.300 -0.335 0.000 1.238 4 P CA -0.045 62.857 63.100 -0.331 0.000 0.794 4 P CB 0.587 32.198 31.700 -0.148 0.000 0.955 5 F N 0.000 119.950 119.950 -0.000 0.000 2.286 5 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 5 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 5 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 5 F HN 0.000 8.138 8.300 -0.270 0.000 0.574