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 2zhq_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEEX L 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 54 G C 0.000 174.980 174.900 0.133 0.000 0.946 54 G CA 0.000 45.204 45.100 0.173 0.000 0.502 55 D N 0.685 121.160 120.400 0.126 0.000 2.328 55 D HA 0.246 4.886 4.640 -0.000 0.000 0.221 55 D C -0.091 176.115 176.300 -0.157 0.000 1.072 55 D CA -0.294 53.678 54.000 -0.047 0.000 0.850 55 D CB -0.057 40.665 40.800 -0.129 0.000 0.922 55 D HN 0.177 nan 8.370 nan 0.000 0.516 56 F N 1.821 121.771 119.950 -0.000 0.000 2.420 56 F HA 0.191 4.718 4.527 -0.000 0.000 0.352 56 F C 1.223 177.023 175.800 -0.000 0.000 1.108 56 F CA -0.890 57.110 58.000 -0.000 0.000 1.162 56 F CB 0.992 39.992 39.000 -0.000 0.000 1.118 56 F HN -0.218 nan 8.300 nan 0.000 0.510 57 E N 2.162 122.436 120.200 0.123 0.000 2.415 57 E HA 0.191 4.541 4.350 -0.000 0.000 0.262 57 E C 0.099 176.763 176.600 0.106 0.000 1.038 57 E CA -0.201 56.249 56.400 0.084 0.000 0.921 57 E CB 0.632 30.360 29.700 0.048 0.000 0.950 57 E HN 0.730 nan 8.360 nan 0.000 0.438 58 E N 3.543 123.784 120.200 0.068 0.000 2.414 58 E HA 0.197 4.547 4.350 -0.000 0.000 0.263 58 E C 0.053 176.680 176.600 0.046 0.000 1.000 58 E CA 0.295 56.727 56.400 0.053 0.000 0.914 58 E CB -0.162 29.559 29.700 0.035 0.000 0.948 58 E HN 0.491 nan 8.360 nan 0.000 0.444 59 I N -0.670 119.923 120.570 0.038 0.000 2.577 59 I HA 0.618 4.788 4.170 -0.000 0.000 0.300 59 I C -2.255 173.873 176.117 0.017 0.000 0.990 59 I CA -2.517 58.799 61.300 0.028 0.000 1.283 59 I CB 1.305 39.318 38.000 0.021 0.000 1.411 59 I HN 0.213 nan 8.210 nan 0.000 0.515 60 P HA 0.095 nan 4.420 nan 0.000 0.260 60 P C 0.875 178.179 177.300 0.006 0.000 1.172 60 P CA 0.685 63.791 63.100 0.010 0.000 0.760 60 P CB 0.597 32.303 31.700 0.009 0.000 0.773 61 E N 3.084 123.287 120.200 0.006 0.000 2.169 61 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 61 E C 0.815 177.416 176.600 0.001 0.000 1.016 61 E CA 1.932 58.334 56.400 0.003 0.000 0.817 61 E CB -1.227 28.475 29.700 0.003 0.000 0.736 61 E HN 0.826 nan 8.360 nan 0.000 0.462 64 L N 0.000 121.219 121.223 -0.006 0.000 0.000 64 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 64 L CA 0.000 54.835 54.840 -0.008 0.000 0.000 64 L CB 0.000 42.054 42.059 -0.008 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000