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 2cnm_1_D DATA FIRST_RESID 2 DATA SEQUENCE ARYFRR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.035 19.000 0.058 0.000 0.831 3 R N 1.443 121.930 120.500 -0.022 0.000 2.531 3 R HA 0.569 4.909 4.340 -0.000 0.000 0.273 3 R C -1.054 175.103 176.300 -0.238 0.000 1.070 3 R CA -0.221 55.761 56.100 -0.197 0.000 1.112 3 R CB 0.535 30.611 30.300 -0.373 0.000 1.049 3 R HN 0.843 nan 8.270 nan 0.000 0.508 4 Y N 3.648 123.695 120.300 -0.422 0.000 2.341 4 Y HA 0.408 4.958 4.550 -0.000 0.000 0.337 4 Y C -1.556 174.052 175.900 -0.487 0.000 1.014 4 Y CA -0.779 57.152 58.100 -0.283 0.000 1.111 4 Y CB 0.796 39.173 38.460 -0.139 0.000 1.194 4 Y HN 0.479 nan 8.280 nan 0.000 0.462 5 F N 4.386 124.047 119.950 -0.481 0.000 2.507 5 F HA 0.505 5.032 4.527 0.000 0.000 0.327 5 F C 0.904 176.377 175.800 -0.544 0.000 1.068 5 F CA -0.902 56.886 58.000 -0.352 0.000 0.965 5 F CB 1.812 40.676 39.000 -0.226 0.000 1.192 5 F HN 0.423 nan 8.300 nan 0.000 0.476 6 R N 0.173 120.634 120.500 -0.066 0.000 2.276 6 R HA 0.076 4.416 4.340 -0.000 0.000 0.196 6 R C 0.853 177.127 176.300 -0.043 0.000 0.961 6 R CA 0.032 56.093 56.100 -0.065 0.000 1.024 6 R CB -0.083 30.233 30.300 0.026 0.000 0.940 6 R HN 0.511 nan 8.270 nan 0.000 0.480 7 R N 0.000 120.492 120.500 -0.014 0.000 2.786 7 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 7 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 7 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 7 R HN 0.000 nan 8.270 nan 0.000 0.535