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 2g2i_1_C DATA FIRST_RESID 104 DATA SEQUENCE EEIFGEFE 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.622 176.600 0.036 0.000 1.382 104 E CA 0.000 56.413 56.400 0.022 0.000 0.976 104 E CB 0.000 29.707 29.700 0.013 0.000 0.812 105 E N -0.143 120.080 120.200 0.039 0.000 2.197 105 E HA 0.702 5.052 4.350 0.000 0.000 0.281 105 E C 0.628 177.262 176.600 0.056 0.000 0.995 105 E CA 0.077 56.516 56.400 0.066 0.000 0.808 105 E CB 0.716 30.453 29.700 0.063 0.000 1.093 105 E HN 0.661 nan 8.360 nan 0.000 0.394 106 I N 0.426 121.056 120.570 0.099 0.000 2.594 106 I HA 0.138 4.308 4.170 0.000 0.000 0.237 106 I C 0.454 176.510 176.117 -0.102 0.000 1.071 106 I CA 0.043 61.318 61.300 -0.043 0.000 1.427 106 I CB -0.049 37.869 38.000 -0.136 0.000 1.218 106 I HN 0.568 nan 8.210 nan 0.000 0.444 107 F N 1.097 121.047 119.950 -0.000 0.000 2.440 107 F HA 0.494 5.021 4.527 -0.000 0.000 0.323 107 F C 0.812 176.612 175.800 -0.000 0.000 1.192 107 F CA -0.077 57.923 58.000 -0.000 0.000 1.252 107 F CB 0.019 39.019 39.000 -0.000 0.000 1.214 107 F HN 0.106 nan 8.300 nan 0.000 0.578 108 G N -0.880 108.024 108.800 0.174 0.000 2.358 108 G HA2 0.487 4.448 3.960 0.000 0.000 0.301 108 G HA3 0.487 4.448 3.960 0.000 0.000 0.301 108 G C -1.791 173.149 174.900 0.066 0.000 1.539 108 G CA -0.388 44.770 45.100 0.096 0.000 0.893 108 G HN 0.742 nan 8.290 nan 0.000 0.636 109 E N -1.548 118.680 120.200 0.048 0.000 2.250 109 E HA 0.901 5.251 4.350 0.000 0.000 0.269 109 E C -0.014 176.599 176.600 0.022 0.000 1.018 109 E CA -0.310 56.111 56.400 0.035 0.000 0.873 109 E CB 1.044 30.762 29.700 0.030 0.000 1.134 109 E HN 2.164 nan 8.360 nan 0.000 0.403 110 F N -0.646 119.314 119.950 0.016 0.000 2.422 110 F HA 0.884 5.411 4.527 0.000 0.000 0.333 110 F C 0.478 176.283 175.800 0.009 0.000 1.095 110 F CA -0.036 57.969 58.000 0.010 0.000 1.038 110 F CB 0.451 39.454 39.000 0.005 0.000 1.156 110 F HN 1.175 nan 8.300 nan 0.000 0.483 111 E N 0.000 120.204 120.200 0.007 0.000 2.725 111 E HA 0.000 4.350 4.350 0.000 0.000 0.291 111 E CA 0.000 56.403 56.400 0.006 0.000 0.976 111 E CB 0.000 29.704 29.700 0.007 0.000 0.812 111 E HN 0.000 nan 8.360 nan 0.000 0.440