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 1kl5_1_E DATA FIRST_RESID 3 DATA SEQUENCE SHPQF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.686 174.600 0.143 0.000 1.055 3 S CA 0.000 58.271 58.200 0.118 0.000 1.107 3 S CB 0.000 63.239 63.200 0.065 0.000 0.593 4 H N 3.760 122.905 119.070 0.125 0.000 2.487 4 H HA 0.430 4.986 4.556 0.000 0.000 0.333 4 H C -1.921 173.397 175.328 -0.017 0.000 1.114 4 H CA -1.415 54.672 56.048 0.065 0.000 1.310 4 H CB 1.918 31.751 29.762 0.119 0.000 1.462 4 H HN 0.344 nan 8.280 nan 0.000 0.516 5 P HA -0.140 nan 4.420 nan 0.000 0.219 5 P C 1.340 178.573 177.300 -0.111 0.000 1.146 5 P CA 0.988 63.984 63.100 -0.172 0.000 0.808 5 P CB 0.179 31.727 31.700 -0.254 0.000 0.779 6 Q N -1.497 118.261 119.800 -0.071 0.000 2.226 6 Q HA -0.102 4.238 4.340 -0.001 0.000 0.204 6 Q C 0.020 175.653 176.000 -0.612 0.000 0.975 6 Q CA 0.954 56.473 55.803 -0.474 0.000 0.866 6 Q CB -0.070 28.091 28.738 -0.962 0.000 0.915 6 Q HN 0.171 nan 8.270 nan 0.000 0.440 7 F N 0.000 120.027 119.950 0.129 0.000 0.000 7 F HA 0.000 4.526 4.527 -0.001 0.000 0.000 7 F CA 0.000 58.040 58.000 0.067 0.000 0.000 7 F CB 0.000 39.032 39.000 0.053 0.000 0.000 7 F HN 0.000 nan 8.300 nan 0.000 0.000