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 2k17_1_P DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARKS TGG 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 3.159 123.659 120.500 -0.000 0.000 2.210 2 R HA 0.285 4.625 4.340 -0.000 0.000 0.338 2 R C -0.622 175.678 176.300 -0.000 0.000 1.062 2 R CA 0.163 56.263 56.100 -0.000 0.000 0.902 2 R CB 0.038 30.338 30.300 -0.000 0.000 1.050 2 R HN 0.402 8.672 8.270 -0.000 0.000 0.461 6 T N 6.077 120.631 114.554 -0.000 0.000 3.842 6 T HA 0.079 4.429 4.350 -0.000 0.000 0.267 6 T C -1.242 173.458 174.700 -0.000 0.000 1.173 6 T CA 0.327 62.427 62.100 -0.000 0.000 1.142 6 T CB -1.280 67.588 68.868 -0.000 0.000 1.191 6 T HN 0.145 8.385 8.240 -0.000 0.000 0.895 7 A N 2.631 125.451 122.820 -0.000 0.000 2.386 7 A HA 0.398 4.718 4.320 -0.000 0.000 0.311 7 A C -0.339 177.245 177.584 -0.000 0.000 1.068 7 A CA -0.397 51.640 52.037 -0.000 0.000 0.743 7 A CB 1.864 20.864 19.000 -0.000 0.000 1.258 7 A HN -0.195 7.933 8.150 -0.000 0.022 0.429 8 R N 1.305 121.805 120.500 -0.000 0.000 2.312 8 R HA 0.089 4.429 4.340 -0.000 0.000 0.205 8 R C -0.248 176.052 176.300 -0.000 0.000 0.904 8 R CA 0.462 56.562 56.100 -0.000 0.000 1.052 8 R CB 0.776 31.076 30.300 -0.000 0.000 1.014 8 R HN 0.434 8.704 8.270 -0.000 0.000 0.503 9 K N 0.669 121.069 120.400 -0.000 0.000 2.619 9 K HA 0.049 4.369 4.320 -0.000 0.000 0.251 9 K C -2.353 174.247 176.600 -0.000 0.000 0.987 9 K CA -0.211 56.076 56.287 -0.000 0.000 0.844 9 K CB 1.876 34.376 32.500 -0.000 0.000 1.237 9 K HN -0.511 7.681 8.250 -0.000 0.057 0.447 10 S N 2.583 118.283 115.700 -0.000 0.000 2.549 10 S HA 0.243 4.713 4.470 -0.000 0.000 0.280 10 S C -0.891 173.709 174.600 -0.000 0.000 1.109 10 S CA -0.663 57.537 58.200 -0.000 0.000 0.905 10 S CB 1.842 65.042 63.200 -0.000 0.000 1.081 10 S HN -0.047 8.263 8.310 -0.000 0.000 0.477 11 T N 6.592 121.146 114.554 -0.000 0.000 2.811 11 T HA 0.110 4.460 4.350 -0.000 0.000 0.309 11 T C 0.619 175.319 174.700 -0.000 0.000 1.005 11 T CA -0.236 61.864 62.100 -0.000 0.000 0.955 11 T CB -0.117 68.751 68.868 -0.000 0.000 0.970 11 T HN 0.277 8.517 8.240 -0.000 0.000 0.496 12 G N 8.298 117.098 108.800 -0.000 0.000 3.757 12 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 12 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 12 G C -0.515 174.385 174.900 -0.000 0.000 1.411 12 G CA -0.306 44.794 45.100 -0.000 0.000 0.896 12 G HN 0.575 8.865 8.290 -0.000 0.000 0.581 13 G N 0.000 108.800 108.800 -0.000 0.000 0.000 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 13 G HN 0.000 8.230 8.290 -0.000 0.060 0.000