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 2c8w_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 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.228 176.300 -0.119 0.000 2.045 55 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 55 D CB 0.000 40.801 40.800 0.002 0.000 0.688 56 F N 2.838 122.788 119.950 -0.000 0.000 2.410 56 F HA 0.334 4.861 4.527 -0.000 0.000 0.348 56 F C 0.979 176.779 175.800 -0.000 0.000 1.106 56 F CA -0.342 57.658 58.000 -0.000 0.000 1.163 56 F CB 0.954 39.954 39.000 -0.000 0.000 1.129 56 F HN -0.138 nan 8.300 nan 0.000 0.516 57 E N 2.615 122.894 120.200 0.131 0.000 2.414 57 E HA 0.000 4.350 4.350 0.000 0.000 0.263 57 E C -0.499 176.165 176.600 0.107 0.000 1.000 57 E CA -0.675 55.778 56.400 0.088 0.000 0.914 57 E CB 0.502 30.232 29.700 0.051 0.000 0.948 57 E HN 0.490 nan 8.360 nan 0.000 0.444 58 E N 3.284 123.526 120.200 0.071 0.000 2.765 58 E HA -0.054 4.296 4.350 0.000 0.000 0.256 58 E C 0.075 176.703 176.600 0.047 0.000 0.935 58 E CA 0.545 56.977 56.400 0.052 0.000 0.954 58 E CB -0.172 29.548 29.700 0.034 0.000 0.908 58 E HN 0.407 nan 8.360 nan 0.000 0.500 59 I N -0.383 120.209 120.570 0.038 0.000 2.577 59 I HA 0.497 4.667 4.170 0.000 0.000 0.300 59 I C -1.953 174.174 176.117 0.017 0.000 0.990 59 I CA -2.819 58.497 61.300 0.028 0.000 1.283 59 I CB 0.694 38.707 38.000 0.021 0.000 1.411 59 I HN 0.209 nan 8.210 nan 0.000 0.515 60 P HA -0.015 nan 4.420 nan 0.000 0.264 60 P C 0.293 177.597 177.300 0.006 0.000 1.183 60 P CA 0.039 63.144 63.100 0.009 0.000 0.763 60 P CB 0.486 32.191 31.700 0.008 0.000 0.807 61 E N 2.785 122.987 120.200 0.005 0.000 2.265 61 E HA -0.163 4.187 4.350 0.000 0.000 0.196 61 E C 0.369 176.970 176.600 0.000 0.000 0.996 61 E CA 0.332 56.733 56.400 0.002 0.000 0.832 61 E CB -0.149 29.552 29.700 0.002 0.000 0.756 61 E HN 0.673 nan 8.360 nan 0.000 0.491 65 Q N 0.000 119.796 119.800 -0.006 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 nan 55.803 nan 0.000 0.000 65 Q CB 0.000 nan 28.738 nan 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000