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 1o5g_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 4.622 4.640 -0.030 0.000 0.175 55 D C 0.000 176.205 176.300 -0.158 0.000 2.045 55 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 55 D CB 0.000 40.710 40.800 -0.150 0.000 0.688 56 F N 1.998 121.948 119.950 -0.000 0.000 2.412 56 F HA 0.021 4.548 4.527 -0.000 0.000 0.348 56 F C 0.384 176.184 175.800 -0.000 0.000 1.102 56 F CA -0.665 57.335 58.000 -0.000 0.000 1.196 56 F CB 0.973 39.973 39.000 -0.000 0.000 1.144 56 F HN -0.489 8.034 8.300 0.371 0.000 0.541 57 E N 2.979 123.243 120.200 0.107 0.000 2.390 57 E HA -0.040 4.339 4.350 0.049 0.000 0.261 57 E C -0.561 176.099 176.600 0.099 0.000 1.076 57 E CA -0.327 56.114 56.400 0.069 0.000 0.905 57 E CB 1.172 30.893 29.700 0.034 0.000 0.984 57 E HN 0.021 8.421 8.360 0.066 0.000 0.427 58 E N 2.310 122.549 120.200 0.065 0.000 2.374 58 E HA 0.014 4.404 4.350 0.067 0.000 0.260 58 E C -0.682 175.946 176.600 0.047 0.000 1.101 58 E CA 0.027 56.461 56.400 0.056 0.000 0.907 58 E CB 0.519 30.241 29.700 0.036 0.000 1.014 58 E HN 0.016 8.406 8.360 0.049 0.000 0.427 59 I N -3.719 116.874 120.570 0.038 0.000 2.863 59 I HA 0.500 4.689 4.170 0.032 0.000 0.311 59 I C -2.262 173.866 176.117 0.019 0.000 1.026 59 I CA -3.347 57.971 61.300 0.030 0.000 1.077 59 I CB 0.687 38.704 38.000 0.028 0.000 1.262 59 I HN -0.320 7.911 8.210 0.034 0.000 0.461 60 P HA -0.093 4.334 4.420 0.010 0.000 0.255 60 P C -0.417 176.887 177.300 0.007 0.000 1.161 60 P CA 0.227 63.333 63.100 0.010 0.000 0.768 60 P CB 0.604 32.309 31.700 0.009 0.000 0.746 61 E N 4.081 124.285 120.200 0.007 0.000 2.136 61 E HA -0.447 3.905 4.350 0.004 0.000 0.202 61 E C 1.003 177.604 176.600 0.002 0.000 1.019 61 E CA 2.233 58.635 56.400 0.004 0.000 0.819 61 E CB 0.301 30.004 29.700 0.004 0.000 0.739 61 E HN 0.403 8.767 8.360 0.008 0.000 0.458 65 Q N 0.000 119.797 119.800 -0.005 0.000 0.000 65 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.004 0.000 0.000 65 Q CB 0.000 28.735 28.738 -0.004 0.000 0.000 65 Q HN 0.000 8.268 8.270 -0.004 0.000 0.000