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 1syv_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEFGRAFSF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 E N 1.068 121.311 120.200 0.072 0.000 2.371 2 E HA 0.198 4.548 4.350 0.000 0.000 0.257 2 E C -0.639 176.074 176.600 0.187 0.000 1.134 2 E CA -0.282 56.183 56.400 0.107 0.000 0.919 2 E CB 0.795 30.539 29.700 0.073 0.000 1.025 2 E HN 0.198 nan 8.360 nan 0.000 0.438 3 F N 0.869 120.830 119.950 0.019 0.000 2.411 3 F HA 0.317 4.843 4.527 -0.001 0.000 0.355 3 F C 1.020 176.821 175.800 0.002 0.000 1.117 3 F CA -1.108 56.906 58.000 0.024 0.000 1.139 3 F CB 0.981 40.011 39.000 0.050 0.000 1.120 3 F HN 0.451 nan 8.300 nan 0.000 0.493 4 G N 6.136 114.886 108.800 -0.083 0.000 2.848 4 G HA2 -0.031 3.929 3.960 0.000 0.000 0.208 4 G HA3 -0.031 3.929 3.960 0.000 0.000 0.208 4 G C 0.513 175.113 174.900 -0.499 0.000 1.152 4 G CA -0.275 44.682 45.100 -0.240 0.000 0.789 4 G HN 0.507 nan 8.290 nan 0.000 0.531 5 R N 0.501 120.371 120.500 -1.050 0.000 2.255 5 R HA 0.587 4.928 4.340 0.000 0.000 0.326 5 R C -0.564 175.135 176.300 -1.001 0.000 0.986 5 R CA -0.317 55.154 56.100 -1.048 0.000 0.847 5 R CB 1.664 31.285 30.300 -1.132 0.000 1.111 5 R HN 0.106 nan 8.270 nan 0.000 0.452 6 A N 3.978 126.323 122.820 -0.792 0.000 2.318 6 A HA 0.657 4.978 4.320 0.000 0.000 0.324 6 A C -0.984 176.199 177.584 -0.668 0.000 1.170 6 A CA -0.582 51.143 52.037 -0.519 0.000 0.810 6 A CB 0.511 19.355 19.000 -0.261 0.000 1.198 6 A HN 0.616 nan 8.150 nan 0.000 0.484 7 F N 1.594 121.552 119.950 0.014 0.000 2.426 7 F HA 0.369 4.897 4.527 0.001 0.000 0.348 7 F C 0.884 176.756 175.800 0.120 0.000 1.124 7 F CA -0.255 57.773 58.000 0.048 0.000 1.008 7 F CB 2.057 41.087 39.000 0.049 0.000 1.139 7 F HN 0.492 nan 8.300 nan 0.000 0.452 8 S N 3.020 118.860 115.700 0.235 0.000 2.560 8 S HA 0.156 4.626 4.470 0.000 0.000 0.284 8 S C 0.094 174.900 174.600 0.344 0.000 1.327 8 S CA -0.528 57.810 58.200 0.231 0.000 1.055 8 S CB 0.189 63.468 63.200 0.132 0.000 0.868 8 S HN 0.258 nan 8.310 nan 0.000 0.506 9 F N 0.000 119.981 119.950 0.051 0.000 2.286 9 F HA 0.000 4.527 4.527 0.000 0.000 0.279 9 F CA 0.000 58.026 58.000 0.043 0.000 1.383 9 F CB 0.000 39.018 39.000 0.030 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574