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 1yy6_1_B DATA FIRST_RESID 441 DATA SEQUENCE DPGEGPST 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 441 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 441 D C 0.000 176.300 176.300 -0.000 0.000 2.045 441 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 441 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 442 P HA 0.174 4.594 4.420 -0.000 0.000 0.239 442 P C 0.887 178.187 177.300 -0.000 0.000 1.184 442 P CA 0.773 63.873 63.100 -0.000 0.000 0.760 442 P CB -0.250 31.450 31.700 -0.000 0.000 0.884 443 G N 1.544 110.344 108.800 -0.000 0.000 2.333 443 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 443 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 443 G C -0.145 174.755 174.900 -0.000 0.000 1.059 443 G CA 0.060 45.160 45.100 -0.000 0.000 1.050 443 G HN 0.669 8.959 8.290 -0.000 0.000 0.508 444 E N -0.129 120.071 120.200 -0.000 0.000 2.384 444 E HA 0.522 4.872 4.350 -0.000 0.000 0.266 444 E C 0.959 177.559 176.600 -0.000 0.000 1.012 444 E CA 0.864 57.264 56.400 -0.000 0.000 0.901 444 E CB 0.425 30.125 29.700 -0.000 0.000 0.967 444 E HN 1.348 9.708 8.360 -0.000 0.000 0.435 445 G N 3.794 112.594 108.800 -0.000 0.000 2.352 445 G HA2 0.030 3.990 3.960 -0.000 0.000 0.283 445 G HA3 0.030 3.990 3.960 -0.000 0.000 0.283 445 G C -2.554 172.346 174.900 -0.000 0.000 1.308 445 G CA -0.671 44.429 45.100 -0.000 0.000 0.892 445 G HN 0.612 8.902 8.290 -0.000 0.000 0.504 446 P HA 0.309 4.729 4.420 -0.000 0.000 0.274 446 P C 1.222 178.522 177.300 -0.000 0.000 1.246 446 P CA 0.441 63.541 63.100 -0.000 0.000 0.795 446 P CB 1.314 33.014 31.700 -0.000 0.000 1.006 447 S N -0.540 115.160 115.700 -0.000 0.000 2.469 447 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 447 S C 1.121 175.721 174.600 -0.000 0.000 0.998 447 S CA 0.968 59.168 58.200 -0.000 0.000 0.957 447 S CB -1.232 61.968 63.200 -0.000 0.000 0.764 447 S HN 0.813 9.123 8.310 -0.000 0.000 0.514 448 T N 0.000 114.554 114.554 -0.000 0.000 3.816 448 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 448 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 448 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 448 T HN 0.000 8.240 8.240 -0.000 0.000 0.658