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 3jrv_1_E DATA FIRST_RESID 82 DATA SEQUENCE SSFFS 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.618 174.600 0.030 0.000 1.055 82 S CA 0.000 58.211 58.200 0.018 0.000 1.107 82 S CB 0.000 63.212 63.200 0.019 0.000 0.593 83 S N 0.615 116.334 115.700 0.031 0.000 2.499 83 S HA 0.704 5.174 4.470 -0.000 0.000 0.279 83 S C 0.482 175.091 174.600 0.015 0.000 1.219 83 S CA -0.623 57.610 58.200 0.055 0.000 1.062 83 S CB -0.059 63.189 63.200 0.079 0.000 0.978 83 S HN 0.715 nan 8.310 nan 0.000 0.489 84 F N 2.700 122.520 119.950 -0.215 0.000 2.216 84 F HA 0.132 4.657 4.527 -0.003 0.000 0.300 84 F C -0.105 175.417 175.800 -0.462 0.000 1.085 84 F CA 1.078 58.815 58.000 -0.440 0.000 1.326 84 F CB -0.028 38.514 39.000 -0.764 0.000 1.027 84 F HN 0.543 nan 8.300 nan 0.000 0.497 85 F N -0.850 119.147 119.950 0.079 0.000 2.440 85 F HA 0.473 5.002 4.527 0.003 0.000 0.328 85 F C 0.604 176.388 175.800 -0.026 0.000 1.070 85 F CA -0.819 57.187 58.000 0.009 0.000 1.011 85 F CB 1.104 40.163 39.000 0.098 0.000 1.226 85 F HN -0.447 nan 8.300 nan 0.000 0.491 86 S N 0.000 115.803 115.700 0.172 0.000 0.000 86 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 86 S CA 0.000 58.251 58.200 0.085 0.000 0.000 86 S CB 0.000 63.217 63.200 0.028 0.000 0.000 86 S HN 0.000 nan 8.310 nan 0.000 0.000