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 3mqr_1_B DATA FIRST_RESID 398 DATA SEQUENCE AHSS 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 398 A HA 0.000 nan 4.320 nan 0.000 0.244 398 A C 0.000 177.611 177.584 0.046 0.000 1.274 398 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 398 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 399 H N -0.895 118.175 119.070 -0.000 0.000 2.883 399 H HA 0.821 5.377 4.556 -0.000 0.000 0.277 399 H C -0.231 175.097 175.328 -0.000 0.000 1.451 399 H CA -0.112 55.936 56.048 -0.000 0.000 1.157 399 H CB 0.580 30.342 29.762 -0.000 0.000 1.851 399 H HN 1.136 nan 8.280 nan 0.000 0.566 400 S N 0.454 116.270 115.700 0.194 0.000 2.592 400 S HA 0.404 4.873 4.470 -0.000 0.000 0.271 400 S C 0.397 175.113 174.600 0.193 0.000 1.326 400 S CA -0.089 58.180 58.200 0.115 0.000 1.024 400 S CB 0.029 63.285 63.200 0.093 0.000 0.921 400 S HN 0.963 nan 8.310 nan 0.000 0.527 401 S N 0.000 115.744 115.700 0.073 0.000 2.498 401 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 401 S CA 0.000 58.248 58.200 0.079 0.000 1.107 401 S CB 0.000 63.216 63.200 0.027 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517