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 2znk_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEE 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 54 G C 0.000 174.967 174.900 0.112 0.000 0.946 54 G CA 0.000 45.190 45.100 0.150 0.000 0.502 55 D N 0.386 120.846 120.400 0.099 0.000 2.349 55 D HA 0.590 5.231 4.640 0.002 0.000 0.214 55 D C 0.322 176.538 176.300 -0.139 0.000 1.063 55 D CA -0.347 53.617 54.000 -0.060 0.000 0.847 55 D CB -0.018 40.688 40.800 -0.156 0.000 0.933 55 D HN 0.219 nan 8.370 nan 0.000 0.513 56 F N 0.917 120.867 119.950 -0.000 0.000 2.412 56 F HA 0.324 4.851 4.527 -0.000 0.000 0.348 56 F C 0.850 176.650 175.800 -0.000 0.000 1.102 56 F CA -1.010 56.990 58.000 -0.000 0.000 1.196 56 F CB 1.425 40.425 39.000 -0.000 0.000 1.144 56 F HN 0.040 nan 8.300 nan 0.000 0.541 57 E N 2.184 122.466 120.200 0.138 0.000 2.413 57 E HA 0.242 4.593 4.350 0.002 0.000 0.263 57 E C 0.030 176.697 176.600 0.111 0.000 1.015 57 E CA -0.212 56.244 56.400 0.092 0.000 0.916 57 E CB 0.623 30.357 29.700 0.057 0.000 0.947 57 E HN 0.711 nan 8.360 nan 0.000 0.440 58 E N 4.760 125.002 120.200 0.071 0.000 2.384 58 E HA 0.177 4.528 4.350 0.002 0.000 0.266 58 E C 0.344 176.971 176.600 0.045 0.000 1.012 58 E CA 0.208 56.640 56.400 0.054 0.000 0.901 58 E CB 0.062 29.783 29.700 0.036 0.000 0.967 58 E HN 0.520 nan 8.360 nan 0.000 0.435 59 I N -0.935 119.655 120.570 0.034 0.000 2.713 59 I HA 0.614 4.785 4.170 0.002 0.000 0.300 59 I C -2.155 173.971 176.117 0.016 0.000 1.009 59 I CA -2.277 59.038 61.300 0.025 0.000 1.305 59 I CB 1.023 39.033 38.000 0.016 0.000 1.430 59 I HN 0.242 nan 8.210 nan 0.000 0.546 60 P HA -0.036 nan 4.420 nan 0.000 0.261 60 P C 0.658 177.961 177.300 0.006 0.000 1.173 60 P CA 0.190 63.296 63.100 0.009 0.000 0.760 60 P CB 0.491 32.196 31.700 0.008 0.000 0.783 61 E N 2.418 122.621 120.200 0.005 0.000 2.219 61 E HA -0.240 4.111 4.350 0.002 0.000 0.198 61 E C -0.030 176.571 176.600 0.000 0.000 0.998 61 E CA 1.014 57.415 56.400 0.002 0.000 0.818 61 E CB 0.099 29.801 29.700 0.003 0.000 0.741 61 E HN 0.559 nan 8.360 nan 0.000 0.477 62 E N 0.000 120.201 120.200 0.001 0.000 2.725 62 E HA 0.000 4.351 4.350 0.002 0.000 0.291 62 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 62 E CB 0.000 29.701 29.700 0.001 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440