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 3jrv_1_C DATA FIRST_RESID 81 DATA SEQUENCE KSSFFSDRG 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 81 K HA 0.000 nan 4.320 nan 0.000 0.191 81 K C 0.000 176.580 176.600 -0.033 0.000 0.988 81 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 81 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 82 S N -0.155 115.510 115.700 -0.057 0.000 2.693 82 S HA 0.880 5.352 4.470 0.002 0.000 0.276 82 S C 0.407 174.935 174.600 -0.121 0.000 1.192 82 S CA 0.095 58.229 58.200 -0.109 0.000 0.994 82 S CB 1.639 64.741 63.200 -0.163 0.000 1.012 82 S HN 1.907 nan 8.310 nan 0.000 0.550 83 S N -0.837 114.746 115.700 -0.195 0.000 2.547 83 S HA 0.543 5.015 4.470 0.002 0.000 0.270 83 S C -0.748 173.662 174.600 -0.316 0.000 1.150 83 S CA -0.735 57.388 58.200 -0.128 0.000 0.850 83 S CB 0.456 63.694 63.200 0.064 0.000 1.118 83 S HN 0.563 nan 8.310 nan 0.000 0.461 84 F N 1.734 121.651 119.950 -0.056 0.000 2.780 84 F HA 0.404 4.932 4.527 0.000 0.000 0.299 84 F C 0.466 176.068 175.800 -0.331 0.000 1.146 84 F CA -0.009 57.857 58.000 -0.223 0.000 1.428 84 F CB 0.092 38.896 39.000 -0.327 0.000 1.115 84 F HN 0.376 nan 8.300 nan 0.000 0.583 85 F N -0.558 119.458 119.950 0.111 0.000 2.379 85 F HA 0.200 4.728 4.527 0.001 0.000 0.332 85 F C 1.652 177.471 175.800 0.033 0.000 1.096 85 F CA -0.279 57.765 58.000 0.072 0.000 1.105 85 F CB 1.011 40.044 39.000 0.056 0.000 1.189 85 F HN -0.324 nan 8.300 nan 0.000 0.515 86 S N -0.004 115.822 115.700 0.210 0.000 2.453 86 S HA -0.132 4.339 4.470 0.002 0.000 0.231 86 S C 0.938 175.594 174.600 0.093 0.000 1.005 86 S CA 1.050 59.316 58.200 0.110 0.000 0.949 86 S CB -0.302 62.952 63.200 0.090 0.000 0.774 86 S HN 0.722 nan 8.310 nan 0.000 0.510 87 D N 0.504 120.974 120.400 0.117 0.000 2.463 87 D HA 0.139 4.780 4.640 0.002 0.000 0.224 87 D C 0.475 176.809 176.300 0.058 0.000 1.174 87 D CA -0.220 53.821 54.000 0.068 0.000 0.829 87 D CB 0.275 41.105 40.800 0.050 0.000 0.993 87 D HN 0.064 nan 8.370 nan 0.000 0.497 88 R N -0.343 120.205 120.500 0.079 0.000 2.855 88 R HA 0.679 5.021 4.340 0.002 0.000 0.266 88 R C 0.510 176.832 176.300 0.036 0.000 1.034 88 R CA -0.184 55.953 56.100 0.062 0.000 0.944 88 R CB 1.360 31.721 30.300 0.102 0.000 1.219 88 R HN 0.188 nan 8.270 nan 0.000 0.474 89 G N 0.000 108.810 108.800 0.017 0.000 5.446 89 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 89 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 89 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925