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 1pip_1_B DATA FIRST_RESID 400 DATA SEQUENCE QVVAA 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 400 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 400 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 400 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 400 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 401 V N 1.706 121.620 119.914 -0.000 0.000 3.057 401 V HA 0.044 4.164 4.120 -0.000 0.000 0.444 401 V C -1.236 174.858 176.094 -0.000 0.000 0.682 401 V CA 0.210 62.510 62.300 -0.000 0.000 1.978 401 V CB 0.110 31.933 31.823 -0.000 0.000 2.461 401 V HN 0.851 9.041 8.190 -0.000 0.000 0.490 402 V N 4.417 124.331 119.914 -0.000 0.000 3.304 402 V HA 0.859 4.979 4.120 -0.000 0.000 0.287 402 V C 0.596 176.690 176.094 -0.000 0.000 1.640 402 V CA 0.189 62.489 62.300 -0.000 0.000 1.051 402 V CB 2.110 33.933 31.823 -0.000 0.000 1.175 402 V HN 2.588 10.778 8.190 -0.000 0.000 0.475 403 A N 2.091 124.910 122.820 -0.000 0.000 3.698 403 A HA 0.505 4.825 4.320 -0.000 0.000 0.287 403 A C 0.822 178.406 177.584 -0.000 0.000 2.235 403 A CA 2.007 54.044 52.037 -0.000 0.000 1.372 403 A CB -1.944 17.056 19.000 -0.000 0.000 0.722 403 A HN 2.771 10.921 8.150 -0.000 0.000 0.528 404 A N 0.000 122.820 122.820 -0.000 0.000 0.000 404 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 404 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 404 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 404 A HN 0.000 8.150 8.150 -0.000 0.000 0.000