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 1k5n_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRFAAAIAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.927 174.900 0.045 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 R N 0.042 120.569 120.500 0.045 0.000 2.560 2 R HA 0.468 4.808 4.340 -0.001 0.000 0.270 2 R C -0.153 176.212 176.300 0.108 0.000 1.074 2 R CA -0.641 55.504 56.100 0.076 0.000 1.140 2 R CB 1.119 31.450 30.300 0.053 0.000 1.073 2 R HN 0.469 nan 8.270 nan 0.000 0.527 3 F N 1.036 120.986 119.950 -0.000 0.000 2.538 3 F HA 0.140 4.667 4.527 -0.000 0.000 0.371 3 F C 0.555 176.355 175.800 -0.000 0.000 1.087 3 F CA -0.037 57.963 58.000 -0.000 0.000 1.250 3 F CB 0.826 39.826 39.000 -0.000 0.000 1.110 3 F HN 0.591 nan 8.300 nan 0.000 0.570 4 A N 5.280 127.691 122.820 -0.682 0.000 2.303 4 A HA 0.637 4.957 4.320 -0.001 0.000 0.217 4 A C 0.787 178.035 177.584 -0.560 0.000 1.205 4 A CA 0.406 52.167 52.037 -0.459 0.000 0.875 4 A CB -0.632 18.207 19.000 -0.268 0.000 0.910 4 A HN 0.874 nan 8.150 nan 0.000 0.501 5 A N 0.202 122.421 122.820 -1.001 0.000 2.316 5 A HA 0.677 4.997 4.320 -0.001 0.000 0.284 5 A C 0.447 177.899 177.584 -0.221 0.000 1.115 5 A CA 0.178 51.919 52.037 -0.493 0.000 0.812 5 A CB 0.274 19.032 19.000 -0.403 0.000 1.064 5 A HN 1.122 nan 8.150 nan 0.000 0.489 6 A N 2.432 125.198 122.820 -0.091 0.000 2.309 6 A HA 0.585 4.904 4.320 -0.001 0.000 0.290 6 A C -0.360 177.245 177.584 0.035 0.000 1.206 6 A CA -0.240 51.790 52.037 -0.012 0.000 0.850 6 A CB -0.151 18.837 19.000 -0.019 0.000 1.118 6 A HN 0.594 nan 8.150 nan 0.000 0.523 7 I N 2.674 123.291 120.570 0.077 0.000 2.411 7 I HA 0.391 4.561 4.170 -0.001 0.000 0.284 7 I C 0.585 176.735 176.117 0.054 0.000 1.012 7 I CA -0.451 60.898 61.300 0.082 0.000 1.119 7 I CB 0.733 38.815 38.000 0.137 0.000 1.261 7 I HN 0.688 nan 8.210 nan 0.000 0.448 8 A N 7.222 130.064 122.820 0.037 0.000 2.354 8 A HA 0.502 4.822 4.320 -0.001 0.000 0.269 8 A C 0.509 178.108 177.584 0.024 0.000 1.109 8 A CA -0.404 51.649 52.037 0.026 0.000 0.800 8 A CB 0.640 19.651 19.000 0.019 0.000 1.045 8 A HN 0.697 nan 8.150 nan 0.000 0.489 9 K N 0.000 120.412 120.400 0.019 0.000 2.780 9 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 9 K CA 0.000 56.296 56.287 0.015 0.000 0.838 9 K CB 0.000 32.508 32.500 0.013 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543