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 2gtz_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALGIGILTV 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 L N 1.378 122.601 121.223 -0.000 0.000 2.473 2 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 2 L C 1.471 178.341 176.870 -0.000 0.000 1.215 2 L CA 0.386 55.226 54.840 -0.000 0.000 0.823 2 L CB 0.512 42.571 42.059 -0.000 0.000 1.099 2 L HN 0.983 9.213 8.230 -0.000 0.000 0.483 3 G N 0.823 109.623 108.800 -0.000 0.000 2.557 3 G HA2 0.496 4.456 3.960 -0.000 0.000 0.292 3 G HA3 0.496 4.456 3.960 -0.000 0.000 0.292 3 G C 0.030 174.930 174.900 -0.000 0.000 1.237 3 G CA -0.444 44.656 45.100 -0.000 0.000 0.978 3 G HN 0.723 9.013 8.290 -0.000 0.000 0.498 4 I N -3.516 117.054 120.570 -0.000 0.000 4.026 4 I HA 0.413 4.583 4.170 -0.000 0.000 0.324 4 I C 1.134 177.251 176.117 -0.000 0.000 1.474 4 I CA -0.250 61.050 61.300 -0.000 0.000 1.107 4 I CB 1.114 39.114 38.000 -0.000 0.000 1.345 4 I HN 0.436 8.646 8.210 -0.000 0.000 0.531 5 G N 1.354 110.154 108.800 -0.000 0.000 3.707 5 G HA2 0.411 4.371 3.960 -0.000 0.000 0.286 5 G HA3 0.411 4.371 3.960 -0.000 0.000 0.286 5 G C 0.004 174.904 174.900 -0.000 0.000 1.112 5 G CA -0.085 45.015 45.100 -0.000 0.000 0.861 5 G HN 0.200 8.490 8.290 -0.000 0.000 0.534 6 I N 2.211 122.781 120.570 -0.000 0.000 2.347 6 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 6 I C 0.204 176.321 176.117 -0.000 0.000 1.090 6 I CA 0.069 61.369 61.300 -0.000 0.000 1.314 6 I CB 0.657 38.657 38.000 -0.000 0.000 1.423 6 I HN -0.025 8.185 8.210 -0.000 0.000 0.503 7 L N 4.907 126.130 121.223 -0.000 0.000 2.332 7 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 7 L C 0.642 177.512 176.870 -0.000 0.000 1.016 7 L CA -0.996 53.844 54.840 -0.000 0.000 0.809 7 L CB 1.471 43.530 42.059 -0.000 0.000 1.280 7 L HN 0.496 8.726 8.230 -0.000 0.000 0.447 8 T N -0.831 113.723 114.554 -0.000 0.000 2.926 8 T HA 0.278 4.628 4.350 -0.000 0.000 0.307 8 T C 0.386 175.086 174.700 -0.000 0.000 1.059 8 T CA -0.856 61.244 62.100 -0.000 0.000 1.122 8 T CB 1.030 69.898 68.868 -0.000 0.000 0.972 8 T HN 0.434 8.674 8.240 -0.000 0.000 0.545 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556