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 1vwm_1_P DATA FIRST_RESID 1 DATA SEQUENCE cHPQFc 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 4.646 4.570 0.127 0.000 0.325 1 c C 0.000 174.211 174.090 0.201 0.000 1.270 1 c CA 0.000 56.407 56.329 0.129 0.000 1.963 1 c CB 0.000 42.568 42.510 0.097 0.000 2.134 2 H N 3.213 122.412 119.070 0.216 0.000 2.622 2 H HA 0.430 5.049 4.556 0.105 0.000 0.363 2 H C -1.059 174.333 175.328 0.107 0.000 1.151 2 H CA -1.726 54.431 56.048 0.181 0.000 1.184 2 H CB 2.964 32.883 29.762 0.263 0.000 1.643 2 H HN 0.193 8.754 8.280 0.468 0.000 0.531 3 P HA -0.226 4.388 4.420 -0.133 -0.273 0.218 3 P C 0.691 177.872 177.300 -0.198 0.000 1.146 3 P CA 1.668 64.602 63.100 -0.276 0.000 0.813 3 P CB 0.377 31.872 31.700 -0.341 0.000 0.778 4 Q N -3.005 116.694 119.800 -0.169 0.000 2.234 4 Q HA -0.251 3.907 4.340 -0.303 0.000 0.206 4 Q C 1.212 176.793 176.000 -0.698 0.000 0.980 4 Q CA 2.386 57.902 55.803 -0.479 0.000 0.869 4 Q CB 0.407 28.634 28.738 -0.852 0.000 0.912 4 Q HN -0.158 8.091 8.270 0.031 0.040 0.436 5 F N -2.625 117.404 119.950 0.132 0.000 2.490 5 F HA 0.096 4.656 4.527 0.055 0.000 0.280 5 F C 0.462 176.285 175.800 0.038 0.000 1.030 5 F CA 0.745 58.788 58.000 0.070 0.000 1.367 5 F CB 1.824 40.870 39.000 0.077 0.000 1.131 5 F HN 0.056 8.137 8.300 -0.085 0.167 0.632 6 c N 0.000 118.708 118.600 0.181 0.000 2.653 6 c HA 0.000 4.622 4.570 0.087 0.000 0.325 6 c CA 0.000 56.384 56.329 0.092 0.000 1.963 6 c CB 0.000 42.569 42.510 0.098 0.000 2.134 6 c HN 0.000 8.353 8.230 0.204 0.000 0.568