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 1dky_1_C DATA FIRST_RESID 2 DATA SEQUENCE RLLL 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 2 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 2.508 123.731 121.223 -0.000 0.000 2.352 3 L HA 0.864 5.204 4.340 -0.000 0.000 0.269 3 L C 0.093 176.963 176.870 -0.000 0.000 1.034 3 L CA -1.295 53.545 54.840 -0.000 0.000 0.806 3 L CB 1.745 43.804 42.059 -0.000 0.000 1.244 3 L HN 0.633 8.863 8.230 -0.000 0.000 0.447 4 L N 1.027 122.250 121.223 -0.000 0.000 2.309 4 L HA 0.609 4.949 4.340 -0.000 0.000 0.261 4 L C -0.461 176.409 176.870 -0.000 0.000 1.021 4 L CA -0.671 54.169 54.840 -0.000 0.000 0.823 4 L CB 1.980 44.039 42.059 -0.000 0.000 1.366 4 L HN 0.406 8.636 8.230 -0.000 0.000 0.423 5 L N 0.000 121.223 121.223 -0.000 0.000 2.949 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 5 L HN 0.000 8.230 8.230 -0.000 0.000 0.502