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 1nvs_1_B DATA FIRST_RESID 301 DATA SEQUENCE ASVSA 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 301 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 301 A C 0.000 177.584 177.584 -0.000 0.000 1.274 301 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 301 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 302 S N -0.658 115.042 115.700 -0.000 0.000 2.607 302 S HA 0.935 5.405 4.470 -0.000 0.000 0.273 302 S C -0.614 173.986 174.600 -0.000 0.000 1.148 302 S CA -0.135 58.065 58.200 -0.000 0.000 0.833 302 S CB 1.208 64.408 63.200 -0.000 0.000 1.130 302 S HN 2.372 10.682 8.310 -0.000 0.000 0.470 303 V N -1.244 118.670 119.914 -0.000 0.000 3.114 303 V HA 0.969 5.089 4.120 -0.000 0.000 0.308 303 V C -0.437 175.657 176.094 -0.000 0.000 1.168 303 V CA -0.509 61.791 62.300 -0.000 0.000 1.015 303 V CB 1.357 33.180 31.823 -0.000 0.000 1.050 303 V HN 1.469 9.659 8.190 -0.000 0.000 0.433 304 S N 1.711 117.411 115.700 -0.000 0.000 2.501 304 S HA 0.949 5.419 4.470 -0.000 0.000 0.301 304 S C 0.042 174.642 174.600 -0.000 0.000 1.096 304 S CA -0.086 58.114 58.200 -0.000 0.000 1.063 304 S CB 1.545 64.745 63.200 -0.000 0.000 1.042 304 S HN 2.070 10.380 8.310 -0.000 0.000 0.494 305 A N 0.000 122.820 122.820 -0.000 0.000 0.000 305 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 305 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 305 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 305 A HN 0.000 8.150 8.150 -0.000 0.000 0.000