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 2g1t_1_E DATA FIRST_RESID 105 DATA SEQUENCE EIFGEFEA 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 105 E HA 0.000 nan 4.350 nan 0.000 0.291 105 E C 0.000 176.609 176.600 0.015 0.000 1.382 105 E CA 0.000 56.425 56.400 0.042 0.000 0.976 105 E CB 0.000 29.732 29.700 0.053 0.000 0.812 106 I N 2.893 123.474 120.570 0.019 0.000 2.400 106 I HA 0.077 4.247 4.170 -0.000 0.000 0.248 106 I C 0.502 176.460 176.117 -0.265 0.000 1.109 106 I CA 0.619 61.838 61.300 -0.134 0.000 1.425 106 I CB 0.174 38.066 38.000 -0.181 0.000 1.094 106 I HN 0.303 nan 8.210 nan 0.000 0.425 107 F N 0.658 120.613 119.950 0.008 0.000 2.379 107 F HA 0.599 5.126 4.527 0.000 0.000 0.332 107 F C 0.726 176.539 175.800 0.021 0.000 1.096 107 F CA -0.460 57.548 58.000 0.014 0.000 1.105 107 F CB 1.327 40.336 39.000 0.014 0.000 1.189 107 F HN -0.158 nan 8.300 nan 0.000 0.515 108 G N 1.179 110.098 108.800 0.198 0.000 2.677 108 G HA2 0.490 4.449 3.960 -0.000 0.000 0.291 108 G HA3 0.490 4.449 3.960 -0.000 0.000 0.291 108 G C -1.888 173.108 174.900 0.161 0.000 1.435 108 G CA -0.862 44.324 45.100 0.144 0.000 0.826 108 G HN 0.477 nan 8.290 nan 0.000 0.491 109 E N -0.414 119.870 120.200 0.140 0.000 2.231 109 E HA 0.525 4.875 4.350 -0.000 0.000 0.277 109 E C -1.603 175.115 176.600 0.197 0.000 0.999 109 E CA -0.519 55.966 56.400 0.142 0.000 0.827 109 E CB 2.591 32.341 29.700 0.084 0.000 1.101 109 E HN 0.274 nan 8.360 nan 0.000 0.393 110 F N 1.783 121.751 119.950 0.030 0.000 2.539 110 F HA 0.238 4.764 4.527 -0.001 0.000 0.318 110 F C -0.879 174.931 175.800 0.017 0.000 1.135 110 F CA -0.784 57.228 58.000 0.020 0.000 0.915 110 F CB 1.638 40.647 39.000 0.016 0.000 1.176 110 F HN 0.348 nan 8.300 nan 0.000 0.440 111 E N 5.242 124.947 120.200 -0.824 0.000 2.113 111 E HA 0.665 5.015 4.350 -0.000 0.000 0.273 111 E C -0.550 175.460 176.600 -0.983 0.000 0.924 111 E CA -0.732 55.289 56.400 -0.631 0.000 0.764 111 E CB 1.351 30.854 29.700 -0.328 0.000 1.104 111 E HN 0.875 nan 8.360 nan 0.000 0.406 112 A N 0.000 122.447 122.820 -0.621 0.000 2.254 112 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 112 A CA 0.000 51.848 52.037 -0.315 0.000 0.836 112 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486