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 1sle_1_M DATA FIRST_RESID 1 DATA SEQUENCE cHPQGPPc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.109 174.090 0.031 0.000 1.270 1 c CA 0.000 56.349 56.329 0.033 0.000 1.963 1 c CB 0.000 42.519 42.510 0.016 0.000 2.134 2 H N 7.947 127.017 119.070 -0.000 0.000 2.764 2 H HA 0.218 4.774 4.556 -0.000 0.000 0.341 2 H C -0.480 174.848 175.328 -0.000 0.000 1.072 2 H CA -0.937 55.111 56.048 -0.000 0.000 1.444 2 H CB 1.518 31.280 29.762 -0.000 0.000 1.458 2 H HN 0.459 8.836 8.280 0.162 0.000 0.572 3 P HA -0.118 nan 4.420 nan 0.000 0.231 3 P C -0.074 177.289 177.300 0.106 0.000 1.158 3 P CA 1.198 64.262 63.100 -0.060 0.000 0.763 3 P CB 0.141 31.754 31.700 -0.144 0.000 0.805 4 Q N -1.083 118.931 119.800 0.357 0.000 2.402 4 Q HA -0.015 nan 4.340 nan 0.000 0.206 4 Q C 0.751 176.819 176.000 0.113 0.000 0.919 4 Q CA 0.047 55.967 55.803 0.196 0.000 0.923 4 Q CB 0.940 29.775 28.738 0.162 0.000 1.048 4 Q HN -0.033 8.747 8.270 0.928 0.047 0.515 5 G N 1.278 110.153 108.800 0.125 0.000 2.588 5 G HA2 0.194 nan 3.960 nan 0.000 0.281 5 G HA3 0.194 nan 3.960 nan 0.000 0.281 5 G C -1.551 173.376 174.900 0.045 0.000 1.236 5 G CA -1.395 43.744 45.100 0.065 0.000 0.969 5 G HN -0.528 7.729 8.290 0.188 0.146 0.504 6 P HA 0.121 nan 4.420 nan 0.000 0.272 6 P C -2.104 175.207 177.300 0.019 0.000 1.254 6 P CA -1.403 61.709 63.100 0.020 0.000 0.795 6 P CB -0.663 31.046 31.700 0.015 0.000 1.022 7 P HA -0.100 nan 4.420 nan 0.000 0.259 7 P C -0.861 176.446 177.300 0.011 0.000 1.211 7 P CA 0.335 63.441 63.100 0.010 0.000 0.810 7 P CB -0.522 31.182 31.700 0.007 0.000 0.815 8 c N 0.000 118.608 118.600 0.014 0.000 2.653 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c CA 0.000 56.338 56.329 0.015 0.000 1.963 8 c CB 0.000 42.523 42.510 0.022 0.000 2.134 8 c HN 0.000 8.239 8.230 0.014 0.000 0.568