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 2zgj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGKVPLS 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 G N 2.515 111.315 108.800 -0.000 0.000 4.547 3 G HA2 0.396 4.356 3.960 -0.000 0.000 0.301 3 G HA3 0.396 4.356 3.960 -0.000 0.000 0.301 3 G C -0.631 174.269 174.900 -0.000 0.000 1.240 3 G CA -0.283 44.817 45.100 -0.000 0.000 0.970 3 G HN 0.190 8.480 8.290 -0.000 0.000 0.574 4 K N 0.693 121.093 120.400 -0.000 0.000 2.379 4 K HA 0.356 4.676 4.320 -0.000 0.000 0.284 4 K C -0.602 175.998 176.600 -0.000 0.000 1.044 4 K CA -0.120 56.167 56.287 -0.000 0.000 0.974 4 K CB 2.157 34.657 32.500 -0.000 0.000 0.962 4 K HN 0.003 8.253 8.250 -0.000 0.000 0.474 5 V N 5.810 125.724 119.914 -0.000 0.000 2.326 5 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 5 V C -2.042 174.052 176.094 -0.000 0.000 1.015 5 V CA -1.977 60.323 62.300 -0.000 0.000 0.823 5 V CB 0.902 32.725 31.823 -0.000 0.000 1.009 5 V HN 0.716 8.906 8.190 -0.000 0.000 0.436 6 P HA 0.052 4.472 4.420 -0.000 0.000 0.263 6 P C 0.477 177.777 177.300 -0.000 0.000 1.175 6 P CA -0.358 62.742 63.100 -0.000 0.000 0.761 6 P CB 0.447 32.147 31.700 -0.000 0.000 0.794 7 L N 1.597 122.820 121.223 -0.000 0.000 2.962 7 L HA -0.032 4.308 4.340 -0.000 0.000 0.263 7 L C 1.347 178.217 176.870 -0.000 0.000 1.152 7 L CA 0.812 55.652 54.840 -0.000 0.000 0.954 7 L CB -2.470 39.589 42.059 -0.000 0.000 1.213 7 L HN 0.452 8.682 8.230 -0.000 0.000 0.422 8 S N 0.000 115.700 115.700 -0.000 0.000 2.498 8 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 8 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 8 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 8 S HN 0.000 8.310 8.310 -0.000 0.000 0.517