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 2fo4_1_P DATA FIRST_RESID 1 DATA SEQUENCE SAPDFRPL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 A N 5.564 128.376 122.820 -0.014 0.000 2.406 2 A HA 0.674 4.993 4.320 -0.000 0.000 0.243 2 A C -1.671 175.844 177.584 -0.116 0.000 1.082 2 A CA -0.663 51.358 52.037 -0.027 0.000 0.786 2 A CB -0.519 18.509 19.000 0.046 0.000 1.029 2 A HN 0.691 nan 8.150 nan 0.000 0.495 3 P HA 0.199 nan 4.420 nan 0.000 0.274 3 P C -1.117 175.869 177.300 -0.524 0.000 1.246 3 P CA -0.307 62.548 63.100 -0.407 0.000 0.795 3 P CB 0.572 31.944 31.700 -0.547 0.000 1.006 4 D N 0.647 120.818 120.400 -0.381 0.000 2.347 4 D HA 0.242 4.882 4.640 -0.000 0.000 0.235 4 D C -0.821 175.313 176.300 -0.277 0.000 1.149 4 D CA -0.413 53.445 54.000 -0.236 0.000 0.850 4 D CB -0.477 40.256 40.800 -0.111 0.000 1.061 4 D HN 0.072 nan 8.370 nan 0.000 0.487 5 F N 3.066 123.016 119.950 -0.000 0.000 2.396 5 F HA 0.434 4.961 4.527 -0.000 0.000 0.343 5 F C 1.305 177.105 175.800 -0.000 0.000 1.104 5 F CA -0.407 57.593 58.000 -0.000 0.000 1.161 5 F CB 1.019 40.019 39.000 -0.000 0.000 1.146 5 F HN -0.001 nan 8.300 nan 0.000 0.522 6 R N 1.991 122.603 120.500 0.187 0.000 2.686 6 R HA 0.484 4.824 4.340 -0.000 0.000 0.286 6 R C -2.466 173.891 176.300 0.094 0.000 0.969 6 R CA -2.020 54.143 56.100 0.105 0.000 0.898 6 R CB 1.089 31.424 30.300 0.058 0.000 1.183 6 R HN 0.404 nan 8.270 nan 0.000 0.456 7 P HA -0.111 nan 4.420 nan 0.000 0.265 7 P C -0.799 176.523 177.300 0.037 0.000 1.167 7 P CA 0.113 63.237 63.100 0.040 0.000 0.760 7 P CB 0.317 32.034 31.700 0.028 0.000 0.783 8 L N 0.000 121.239 121.223 0.027 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.854 54.840 0.023 0.000 0.813 8 L CB 0.000 42.070 42.059 0.018 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502