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 1qo3_1_P DATA FIRST_RESID 1 DATA SEQUENCE RGPGRAFVTI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.295 176.300 -0.008 0.000 0.893 1 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 1 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 2 G N 1.098 109.892 108.800 -0.010 0.000 2.588 2 G HA2 0.579 4.539 3.960 -0.000 0.000 0.281 2 G HA3 0.579 4.539 3.960 -0.000 0.000 0.281 2 G C -1.853 173.037 174.900 -0.016 0.000 1.236 2 G CA -0.581 44.510 45.100 -0.014 0.000 0.969 2 G HN 0.478 nan 8.290 nan 0.000 0.504 3 P HA 0.491 nan 4.420 nan 0.000 0.284 3 P C -0.432 176.848 177.300 -0.033 0.000 1.258 3 P CA -0.253 62.833 63.100 -0.022 0.000 0.824 3 P CB 1.790 33.477 31.700 -0.022 0.000 1.038 4 G N 1.743 110.523 108.800 -0.034 0.000 2.417 4 G HA2 0.237 4.197 3.960 -0.000 0.000 0.320 4 G HA3 0.237 4.197 3.960 -0.000 0.000 0.320 4 G C 0.752 175.612 174.900 -0.066 0.000 1.204 4 G CA -0.552 44.516 45.100 -0.053 0.000 0.923 4 G HN 0.283 nan 8.290 nan 0.000 0.466 5 R N 2.537 122.971 120.500 -0.110 0.000 2.148 5 R HA 0.004 4.344 4.340 -0.000 0.000 0.227 5 R C 1.926 178.159 176.300 -0.112 0.000 1.103 5 R CA 0.882 56.911 56.100 -0.118 0.000 0.983 5 R CB -0.728 29.470 30.300 -0.170 0.000 0.874 5 R HN 1.243 nan 8.270 nan 0.000 0.451 6 A N 0.745 123.480 122.820 -0.142 0.000 2.704 6 A HA -0.232 4.088 4.320 -0.000 0.000 0.299 6 A C 0.016 177.648 177.584 0.079 0.000 1.507 6 A CA 0.941 52.961 52.037 -0.029 0.000 0.776 6 A CB -2.404 16.616 19.000 0.034 0.000 1.027 6 A HN 0.481 nan 8.150 nan 0.000 0.475 7 F N -4.676 115.274 119.950 -0.000 0.000 3.069 7 F HA -0.225 4.302 4.527 -0.000 0.000 0.285 7 F C 0.682 176.482 175.800 -0.000 0.000 0.827 7 F CA 1.103 59.103 58.000 -0.000 0.000 1.108 7 F CB -1.954 37.046 39.000 -0.000 0.000 1.252 7 F HN 0.392 nan 8.300 nan 0.000 0.483 8 V N 1.226 121.179 119.914 0.065 0.000 2.267 8 V HA 0.209 4.329 4.120 -0.000 0.000 0.254 8 V C 0.907 177.016 176.094 0.026 0.000 1.144 8 V CA 0.153 62.484 62.300 0.051 0.000 0.992 8 V CB 0.367 32.206 31.823 0.027 0.000 1.199 8 V HN 0.351 nan 8.190 nan 0.000 0.493 9 T N 2.729 117.310 114.554 0.047 0.000 2.849 9 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 9 T C 0.431 175.143 174.700 0.020 0.000 1.004 9 T CA -0.592 61.526 62.100 0.030 0.000 1.021 9 T CB 1.489 70.389 68.868 0.054 0.000 1.013 9 T HN 0.499 nan 8.240 nan 0.000 0.527 10 I N 0.000 120.577 120.570 0.012 0.000 2.984 10 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 10 I CA 0.000 61.306 61.300 0.009 0.000 1.566 10 I CB 0.000 38.002 38.000 0.004 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494