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 2fnt_1_P DATA FIRST_RESID 2 DATA SEQUENCE RQVNFLG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.014 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.305 30.300 0.008 0.000 0.687 3 Q N 0.468 120.277 119.800 0.016 0.000 2.368 3 Q HA 0.691 5.031 4.340 0.000 0.000 0.263 3 Q C 0.247 176.263 176.000 0.028 0.000 1.009 3 Q CA -0.285 55.531 55.803 0.022 0.000 0.818 3 Q CB 0.998 29.748 28.738 0.019 0.000 1.239 3 Q HN 2.196 nan 8.270 nan 0.000 0.464 4 V N 0.153 120.090 119.914 0.038 0.000 2.239 4 V HA 0.473 4.593 4.120 0.000 0.000 0.267 4 V C -0.671 175.475 176.094 0.086 0.000 1.056 4 V CA -1.211 61.121 62.300 0.053 0.000 0.830 4 V CB 0.670 32.517 31.823 0.041 0.000 1.090 4 V HN 0.698 nan 8.190 nan 0.000 0.459 5 N N 4.981 123.728 118.700 0.078 0.000 2.415 5 N HA 0.338 5.078 4.740 0.000 0.000 0.250 5 N C -0.964 174.625 175.510 0.132 0.000 1.127 5 N CA 0.216 53.313 53.050 0.079 0.000 0.945 5 N CB 1.003 39.512 38.487 0.037 0.000 1.196 5 N HN 0.890 nan 8.380 nan 0.000 0.499 6 F N 2.796 122.746 119.950 -0.000 0.000 2.495 6 F HA 0.577 5.104 4.527 -0.000 0.000 0.327 6 F C -1.266 174.534 175.800 -0.000 0.000 1.103 6 F CA -0.988 57.012 58.000 -0.000 0.000 0.949 6 F CB 1.100 40.100 39.000 -0.000 0.000 1.142 6 F HN 0.168 nan 8.300 nan 0.000 0.457 7 L N 6.299 126.975 121.223 -0.911 0.000 2.404 7 L HA 0.563 4.903 4.340 0.000 0.000 0.272 7 L C 0.305 176.594 176.870 -0.969 0.000 0.980 7 L CA -0.719 53.659 54.840 -0.770 0.000 0.836 7 L CB 1.675 43.532 42.059 -0.335 0.000 1.238 7 L HN 0.881 nan 8.230 nan 0.000 0.408 8 G N 0.000 108.286 108.800 -0.856 0.000 5.446 8 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G CA 0.000 44.853 45.100 -0.412 0.000 0.502 8 G HN 0.000 nan 8.290 nan 0.000 0.925