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 1c1u_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 4.599 4.640 -0.068 0.000 0.175 55 D C 0.000 176.184 176.300 -0.193 0.000 2.045 55 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 55 D CB 0.000 40.703 40.800 -0.161 0.000 0.688 56 F N 1.830 121.780 119.950 -0.000 0.000 2.459 56 F HA 0.079 4.606 4.527 -0.000 0.000 0.346 56 F C 0.238 176.038 175.800 -0.000 0.000 1.128 56 F CA -0.326 57.674 58.000 -0.000 0.000 1.268 56 F CB 0.898 39.898 39.000 -0.000 0.000 1.161 56 F HN -0.443 8.098 8.300 0.401 0.000 0.583 57 E N 1.676 121.941 120.200 0.108 0.000 2.349 57 E HA 0.000 4.377 4.350 0.045 0.000 0.262 57 E C -0.744 175.916 176.600 0.100 0.000 1.088 57 E CA -0.428 56.013 56.400 0.067 0.000 0.899 57 E CB 1.224 30.945 29.700 0.035 0.000 1.044 57 E HN -0.042 8.373 8.360 0.092 0.000 0.420 58 E N 1.834 122.072 120.200 0.064 0.000 2.398 58 E HA -0.019 4.367 4.350 0.060 0.000 0.263 58 E C -0.796 175.833 176.600 0.047 0.000 1.046 58 E CA 0.313 56.745 56.400 0.053 0.000 0.908 58 E CB 0.321 30.042 29.700 0.034 0.000 0.963 58 E HN 0.028 8.417 8.360 0.047 0.000 0.431 59 I N -2.875 117.719 120.570 0.040 0.000 2.693 59 I HA 0.497 4.687 4.170 0.034 0.000 0.303 59 I C -2.319 173.810 176.117 0.020 0.000 1.025 59 I CA -3.385 57.934 61.300 0.032 0.000 1.086 59 I CB 0.934 38.951 38.000 0.029 0.000 1.268 59 I HN -0.374 7.857 8.210 0.035 0.000 0.440 60 P HA 0.074 4.501 4.420 0.011 0.000 0.262 60 P C -0.680 176.625 177.300 0.008 0.000 1.182 60 P CA 0.205 63.311 63.100 0.011 0.000 0.761 60 P CB 0.778 32.484 31.700 0.010 0.000 0.795 61 E N 2.586 122.790 120.200 0.007 0.000 2.114 61 E HA -0.431 3.921 4.350 0.004 0.000 0.199 61 E C 0.999 177.601 176.600 0.002 0.000 1.008 61 E CA 2.103 58.506 56.400 0.004 0.000 0.810 61 E CB 0.346 30.049 29.700 0.004 0.000 0.739 61 E HN 0.348 8.713 8.360 0.008 0.000 0.456 65 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 65 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 65 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 65 Q HN 0.000 8.269 8.270 -0.002 0.000 0.000