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 3coj_1_L DATA FIRST_RESID 1261 DATA SEQUENCE PQXPTFPEAG 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 1261 P HA 0.000 nan 4.420 nan 0.000 0.216 1261 P C 0.000 177.288 177.300 -0.019 0.000 1.155 1261 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 1261 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 1265 T N -1.357 112.861 114.554 -0.561 0.000 2.925 1265 T HA 0.852 5.203 4.350 0.000 0.000 0.285 1265 T C -0.603 173.658 174.700 -0.732 0.000 1.021 1265 T CA -0.674 61.137 62.100 -0.480 0.000 1.042 1265 T CB 1.154 69.901 68.868 -0.202 0.000 1.037 1265 T HN 0.146 nan 8.240 nan 0.000 0.481 1266 F N 1.597 121.547 119.950 -0.000 0.000 2.496 1266 F HA 0.486 5.013 4.527 -0.000 0.000 0.341 1266 F C -1.670 174.130 175.800 -0.000 0.000 1.134 1266 F CA -1.603 56.397 58.000 -0.000 0.000 0.968 1266 F CB 0.836 39.836 39.000 -0.000 0.000 1.205 1266 F HN 0.540 nan 8.300 nan 0.000 0.436 1267 P HA 0.089 nan 4.420 nan 0.000 0.339 1267 P C -0.577 176.770 177.300 0.078 0.000 1.413 1267 P CA -0.509 62.639 63.100 0.080 0.000 0.833 1267 P CB 0.279 32.008 31.700 0.050 0.000 2.004 1268 E N -0.343 119.888 120.200 0.051 0.000 2.392 1268 E HA 0.297 4.647 4.350 0.000 0.000 0.264 1268 E C -0.492 176.128 176.600 0.034 0.000 1.024 1268 E CA -0.134 56.288 56.400 0.037 0.000 0.903 1268 E CB -0.011 29.704 29.700 0.026 0.000 0.963 1268 E HN 0.434 nan 8.360 nan 0.000 0.432 1269 A N 4.254 127.089 122.820 0.025 0.000 3.092 1269 A HA 0.428 4.748 4.320 0.000 0.000 0.278 1269 A C 0.473 178.063 177.584 0.011 0.000 1.956 1269 A CA 0.725 52.771 52.037 0.016 0.000 1.501 1269 A CB -1.291 17.715 19.000 0.011 0.000 0.977 1269 A HN 0.548 nan 8.150 nan 0.000 0.607 1270 G N 0.000 108.808 108.800 0.013 0.000 5.446 1270 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1270 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1270 G CA 0.000 45.106 45.100 0.010 0.000 0.502 1270 G HN 0.000 nan 8.290 nan 0.000 0.925