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 1ywt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MARSHXYPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N 2.772 125.571 122.820 -0.036 0.000 3.282 2 A HA 0.729 5.049 4.320 -0.000 0.000 0.287 2 A C 0.721 178.257 177.584 -0.081 0.000 1.366 2 A CA -0.502 51.509 52.037 -0.043 0.000 1.069 2 A CB -0.126 18.857 19.000 -0.028 0.000 1.109 2 A HN 1.973 nan 8.150 nan 0.000 0.638 3 R N -0.226 120.224 120.500 -0.084 0.000 1.470 3 R HA -0.141 4.199 4.340 -0.000 0.000 0.398 3 R C 0.453 176.620 176.300 -0.221 0.000 1.311 3 R CA 0.917 56.948 56.100 -0.115 0.000 1.214 3 R CB -1.905 28.338 30.300 -0.095 0.000 3.485 3 R HN 0.999 nan 8.270 nan 0.000 0.483 4 S N 3.319 118.904 115.700 -0.192 0.000 2.634 4 S HA 0.389 4.859 4.470 -0.000 0.000 0.261 4 S C 0.440 174.840 174.600 -0.333 0.000 1.271 4 S CA -0.804 57.234 58.200 -0.269 0.000 0.985 4 S CB 0.829 63.973 63.200 -0.093 0.000 0.968 4 S HN 0.547 nan 8.310 nan 0.000 0.568 8 P HA 0.723 nan 4.420 nan 0.000 0.273 8 P C -0.972 176.095 177.300 -0.388 0.000 1.250 8 P CA -0.367 62.135 63.100 -0.997 0.000 0.793 8 P CB 1.083 32.371 31.700 -0.687 0.000 1.011 9 A N 0.000 122.645 122.820 -0.291 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 9 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 9 A HN 0.000 nan 8.150 nan 0.000 0.486