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 1a94_1_C DATA FIRST_RESID 1 DATA SEQUENCE RVLFEA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.318 176.300 0.030 0.000 0.893 1 R CA 0.000 56.113 56.100 0.022 0.000 0.921 1 R CB 0.000 30.311 30.300 0.018 0.000 0.687 2 V N 2.825 122.764 119.914 0.043 0.000 2.325 2 V HA 0.345 nan 4.120 nan 0.000 0.280 2 V C -0.358 175.787 176.094 0.085 0.000 1.016 2 V CA -0.211 62.128 62.300 0.065 0.000 0.818 2 V CB 0.463 32.327 31.823 0.068 0.000 1.019 2 V HN 0.355 8.570 8.190 0.042 0.000 0.434 3 L N 5.263 126.531 121.223 0.075 0.000 2.737 3 L HA 0.198 nan 4.340 nan 0.000 0.236 3 L C 0.267 177.168 176.870 0.051 0.000 1.219 3 L CA -0.343 54.527 54.840 0.050 0.000 1.021 3 L CB -0.015 42.056 42.059 0.020 0.000 1.291 3 L HN 0.113 8.383 8.230 0.066 0.000 0.470 4 F N 2.176 122.126 119.950 -0.000 0.000 2.629 4 F HA -0.142 4.385 4.527 -0.000 0.000 0.369 4 F C -0.249 175.551 175.800 -0.000 0.000 1.125 4 F CA 0.489 58.489 58.000 -0.000 0.000 1.330 4 F CB 0.507 39.507 39.000 -0.000 0.000 1.071 4 F HN -0.452 7.922 8.300 0.264 0.085 0.595 5 E N 6.108 125.690 120.200 -1.030 0.000 2.287 5 E HA 0.213 nan 4.350 nan 0.000 0.274 5 E C -2.274 173.863 176.600 -0.772 0.000 0.896 5 E CA -0.286 55.632 56.400 -0.802 0.000 0.788 5 E CB 1.280 30.778 29.700 -0.337 0.000 1.244 5 E HN 0.321 8.208 8.360 -0.788 0.000 0.408 6 A N 0.000 122.410 122.820 -0.684 0.000 2.254 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A CA 0.000 51.863 52.037 -0.290 0.000 0.836 6 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 6 A HN 0.000 7.761 8.150 -0.649 0.000 0.486