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 3ade_1_B DATA FIRST_RESID 348 DATA SEQUENCE VDPSTGEL 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 348 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 348 V C 0.000 176.094 176.094 -0.000 0.000 1.182 348 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 348 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 349 D N 5.043 125.443 120.400 -0.000 0.000 2.365 349 D HA 0.410 5.050 4.640 -0.000 0.000 0.237 349 D C -1.440 174.860 176.300 -0.000 0.000 1.190 349 D CA -1.992 52.008 54.000 -0.000 0.000 0.867 349 D CB 2.126 42.926 40.800 -0.000 0.000 1.050 349 D HN 0.223 8.593 8.370 -0.000 0.000 0.491 350 P HA -0.177 4.243 4.420 -0.000 0.000 0.217 350 P C 1.328 178.628 177.300 -0.000 0.000 1.151 350 P CA 0.957 64.057 63.100 -0.000 0.000 0.849 350 P CB 0.287 31.987 31.700 -0.000 0.000 0.787 351 S N -1.881 113.819 115.700 -0.000 0.000 2.406 351 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 351 S C 1.691 176.291 174.600 -0.000 0.000 1.020 351 S CA 1.857 60.057 58.200 -0.000 0.000 0.965 351 S CB -0.790 62.410 63.200 -0.000 0.000 0.798 351 S HN 0.344 8.654 8.310 -0.000 0.000 0.488 352 T N -4.306 110.248 114.554 -0.000 0.000 2.954 352 T HA 0.455 4.805 4.350 -0.000 0.000 0.252 352 T C 1.489 176.189 174.700 -0.000 0.000 0.983 352 T CA 0.920 63.020 62.100 -0.000 0.000 0.941 352 T CB 0.205 69.073 68.868 -0.000 0.000 1.141 352 T HN 0.787 9.027 8.240 -0.000 0.000 0.500 353 G N 1.500 110.300 108.800 -0.000 0.000 2.179 353 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 353 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 353 G C -0.213 174.687 174.900 -0.000 0.000 0.977 353 G CA 0.125 45.225 45.100 -0.000 0.000 0.641 353 G HN 0.669 8.959 8.290 -0.000 0.000 0.533 354 E N -0.066 120.134 120.200 -0.000 0.000 2.354 354 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 354 E C 1.451 178.051 176.600 -0.000 0.000 1.036 354 E CA 0.134 56.534 56.400 -0.000 0.000 0.876 354 E CB 0.821 30.521 29.700 -0.000 0.000 1.009 354 E HN 0.848 9.208 8.360 -0.000 0.000 0.416 355 L N 0.000 121.223 121.223 -0.000 0.000 2.949 355 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 355 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 355 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 355 L HN 0.000 8.230 8.230 -0.000 0.000 0.502