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 3dux_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEE 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 0.000 176.201 176.300 -0.166 0.000 2.045 55 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 55 D CB 0.000 40.722 40.800 -0.131 0.000 0.688 56 F N 2.462 122.412 119.950 -0.000 0.000 2.410 56 F HA 0.354 4.881 4.527 -0.000 0.000 0.348 56 F C 1.059 176.859 175.800 -0.000 0.000 1.106 56 F CA -0.558 57.442 58.000 -0.000 0.000 1.163 56 F CB 1.064 40.064 39.000 -0.000 0.000 1.129 56 F HN -0.191 nan 8.300 nan 0.000 0.516 57 E N 2.260 122.535 120.200 0.125 0.000 2.414 57 E HA 0.238 4.590 4.350 0.003 0.000 0.263 57 E C 0.115 176.781 176.600 0.111 0.000 1.000 57 E CA -0.179 56.272 56.400 0.085 0.000 0.914 57 E CB 0.617 30.347 29.700 0.050 0.000 0.948 57 E HN 0.726 nan 8.360 nan 0.000 0.444 58 E N 3.945 124.189 120.200 0.073 0.000 2.398 58 E HA 0.242 4.594 4.350 0.003 0.000 0.263 58 E C 0.229 176.857 176.600 0.047 0.000 1.046 58 E CA 0.320 56.755 56.400 0.058 0.000 0.908 58 E CB 0.072 29.796 29.700 0.039 0.000 0.963 58 E HN 0.537 nan 8.360 nan 0.000 0.431 59 I N -1.422 119.169 120.570 0.034 0.000 2.783 59 I HA 0.686 4.858 4.170 0.003 0.000 0.312 59 I C -2.141 173.986 176.117 0.016 0.000 0.988 59 I CA -2.414 58.901 61.300 0.025 0.000 1.182 59 I CB 1.089 39.098 38.000 0.016 0.000 1.368 59 I HN 0.277 nan 8.210 nan 0.000 0.511 60 P HA 0.135 nan 4.420 nan 0.000 0.266 60 P C 0.789 178.092 177.300 0.006 0.000 1.193 60 P CA 0.367 63.473 63.100 0.009 0.000 0.770 60 P CB 0.542 32.247 31.700 0.008 0.000 0.836 61 E N 2.040 122.243 120.200 0.005 0.000 2.097 61 E HA -0.224 4.128 4.350 0.003 0.000 0.196 61 E C 0.810 177.410 176.600 0.001 0.000 1.000 61 E CA 1.876 58.278 56.400 0.003 0.000 0.804 61 E CB -1.288 28.414 29.700 0.003 0.000 0.740 61 E HN 0.840 nan 8.360 nan 0.000 0.454 62 E N 0.000 120.201 120.200 0.001 0.000 2.725 62 E HA 0.000 4.352 4.350 0.003 0.000 0.291 62 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 62 E CB 0.000 29.701 29.700 0.001 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440