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 2dwx_1_P DATA FIRST_RESID -1 DATA SEQUENCE GWNSFQSS 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.773 174.900 -0.211 0.000 0.946 -1 G CA 0.000 44.958 45.100 -0.236 0.000 0.502 0 W N 1.791 123.052 121.300 -0.064 0.000 2.850 0 W HA 0.782 5.442 4.660 0.000 0.000 0.349 0 W C -0.068 176.388 176.519 -0.104 0.000 1.133 0 W CA -1.877 55.412 57.345 -0.094 0.000 1.117 0 W CB -0.084 29.293 29.460 -0.139 0.000 1.442 0 W HN 0.375 nan 8.180 nan 0.000 0.575 1 N N 0.800 119.585 118.700 0.141 0.000 2.322 1 N HA 0.190 4.930 4.740 0.000 0.000 0.270 1 N C 0.275 175.732 175.510 -0.089 0.000 1.286 1 N CA -0.211 52.853 53.050 0.023 0.000 0.948 1 N CB -0.086 38.403 38.487 0.003 0.000 1.164 1 N HN 0.538 nan 8.380 nan 0.000 0.551 2 S N -0.695 114.964 115.700 -0.068 0.000 2.608 2 S HA 0.309 4.779 4.470 0.000 0.000 0.261 2 S C 0.022 174.526 174.600 -0.161 0.000 1.314 2 S CA -0.612 57.542 58.200 -0.077 0.000 0.992 2 S CB -0.065 63.156 63.200 0.034 0.000 0.935 2 S HN 0.331 nan 8.310 nan 0.000 0.564 3 F N 0.741 120.651 119.950 -0.066 0.000 2.444 3 F HA 0.369 4.896 4.527 0.000 0.000 0.331 3 F C 1.211 176.983 175.800 -0.047 0.000 1.167 3 F CA -0.034 57.919 58.000 -0.078 0.000 1.262 3 F CB 0.554 39.500 39.000 -0.089 0.000 1.196 3 F HN 0.397 nan 8.300 nan 0.000 0.583 4 Q N 1.041 120.927 119.800 0.144 0.000 2.356 4 Q HA 0.477 4.817 4.340 0.000 0.000 0.270 4 Q C -0.829 175.209 176.000 0.064 0.000 1.058 4 Q CA -0.593 55.253 55.803 0.071 0.000 0.802 4 Q CB 2.238 30.994 28.738 0.031 0.000 1.303 4 Q HN 0.660 nan 8.270 nan 0.000 0.444 5 S N 0.084 115.809 115.700 0.041 0.000 2.748 5 S HA 0.599 5.069 4.470 0.000 0.000 0.299 5 S C 0.187 174.797 174.600 0.016 0.000 1.119 5 S CA -0.639 57.575 58.200 0.024 0.000 0.997 5 S CB 0.979 64.189 63.200 0.015 0.000 1.223 5 S HN 0.552 nan 8.310 nan 0.000 0.541 6 S N 0.000 115.705 115.700 0.009 0.000 2.498 6 S HA 0.000 4.470 4.470 0.000 0.000 0.327 6 S CA 0.000 58.204 58.200 0.006 0.000 1.107 6 S CB 0.000 63.201 63.200 0.002 0.000 0.593 6 S HN 0.000 nan 8.310 nan 0.000 0.517