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_E 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 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 R N 1.289 121.768 120.500 -0.034 0.000 2.641 3 R HA 0.486 4.827 4.340 0.002 0.000 0.269 3 R C -0.904 175.259 176.300 -0.227 0.000 1.074 3 R CA -0.049 55.933 56.100 -0.197 0.000 1.133 3 R CB 0.398 30.480 30.300 -0.363 0.000 1.029 3 R HN 0.863 nan 8.270 nan 0.000 0.488 4 Y N 3.655 123.686 120.300 -0.449 0.000 2.335 4 Y HA 0.412 4.962 4.550 0.001 0.000 0.338 4 Y C -1.657 173.948 175.900 -0.491 0.000 0.977 4 Y CA -0.980 56.933 58.100 -0.311 0.000 1.114 4 Y CB 0.761 39.130 38.460 -0.152 0.000 1.182 4 Y HN 0.461 nan 8.280 nan 0.000 0.463 5 F N 4.839 124.409 119.950 -0.634 0.000 2.538 5 F HA 0.511 5.038 4.527 0.001 0.000 0.325 5 F C 0.945 176.274 175.800 -0.785 0.000 1.066 5 F CA -0.966 56.736 58.000 -0.497 0.000 0.946 5 F CB 1.661 40.507 39.000 -0.258 0.000 1.199 5 F HN 0.477 nan 8.300 nan 0.000 0.473 6 R N 0.960 121.303 120.500 -0.261 0.000 2.359 6 R HA 0.199 4.540 4.340 0.002 0.000 0.231 6 R C 0.609 176.862 176.300 -0.079 0.000 0.913 6 R CA -0.136 55.840 56.100 -0.207 0.000 1.075 6 R CB 0.003 30.272 30.300 -0.052 0.000 1.087 6 R HN 0.475 nan 8.270 nan 0.000 0.515 7 R N 0.000 120.470 120.500 -0.050 0.000 2.786 7 R HA 0.000 4.341 4.340 0.002 0.000 0.208 7 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 7 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 7 R HN 0.000 nan 8.270 nan 0.000 0.535