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 1p7v_1_B DATA FIRST_RESID 1 DATA SEQUENCE PAPFAAA 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 P HA 0.000 4.421 4.420 0.002 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 A N 2.263 125.074 122.820 -0.016 0.000 6.255 2 A HA 0.236 4.526 4.320 -0.050 0.000 0.294 2 A C -2.443 175.084 177.584 -0.095 0.000 2.225 2 A CA -0.156 51.858 52.037 -0.037 0.000 0.644 2 A CB -1.907 17.090 19.000 -0.006 0.000 1.463 2 A HN 0.549 8.685 8.150 -0.023 0.000 0.376 3 P HA 0.352 nan 4.420 nan 0.000 0.340 3 P C -1.124 176.050 177.300 -0.209 0.000 1.299 3 P CA -0.447 62.385 63.100 -0.447 0.000 0.813 3 P CB 0.636 32.099 31.700 -0.395 0.000 1.911 4 F N 0.030 119.980 119.950 -0.000 0.000 2.434 4 F HA 0.222 4.749 4.527 -0.000 0.000 0.316 4 F C -0.744 175.056 175.800 -0.000 0.000 1.222 4 F CA -1.764 56.236 58.000 -0.000 0.000 1.207 4 F CB -1.554 37.446 39.000 -0.000 0.000 1.466 4 F HN 0.124 8.138 8.300 -0.476 0.000 0.545 5 A N 1.358 124.248 122.820 0.116 0.000 6.848 5 A HA -0.349 4.020 4.320 0.082 0.000 0.247 5 A C -0.051 177.552 177.584 0.031 0.000 2.199 5 A CA -0.149 51.925 52.037 0.062 0.000 0.681 5 A CB -0.211 18.824 19.000 0.059 0.000 1.069 5 A HN -0.181 8.031 8.150 0.103 0.000 0.381 6 A N 0.226 123.060 122.820 0.023 0.000 1.969 6 A HA 0.417 4.741 4.320 0.006 0.000 0.218 6 A C 1.229 178.824 177.584 0.019 0.000 1.169 6 A CA 3.656 55.701 52.037 0.013 0.000 0.635 6 A CB -0.980 18.027 19.000 0.011 0.000 0.810 6 A HN 2.694 10.858 8.150 0.024 0.000 0.445 7 A N 0.000 122.838 122.820 0.029 0.000 2.254 7 A HA 0.000 4.341 4.320 0.035 0.000 0.244 7 A CA 0.000 52.056 52.037 0.031 0.000 0.836 7 A CB 0.000 19.024 19.000 0.040 0.000 0.831 7 A HN 0.000 8.153 8.150 0.034 0.017 0.486