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 1bii_1_P DATA FIRST_RESID 401 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 401 R HA 0.000 nan 4.340 nan 0.000 0.208 401 R C 0.000 176.293 176.300 -0.012 0.000 0.893 401 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 401 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 402 G N 2.617 111.408 108.800 -0.016 0.000 2.580 402 G HA2 0.549 4.509 3.960 0.000 0.000 0.278 402 G HA3 0.549 4.509 3.960 0.000 0.000 0.278 402 G C -1.711 173.175 174.900 -0.025 0.000 1.212 402 G CA -0.504 44.584 45.100 -0.020 0.000 0.939 402 G HN 0.434 nan 8.290 nan 0.000 0.513 403 P HA 0.493 nan 4.420 nan 0.000 0.281 403 P C -0.280 176.989 177.300 -0.051 0.000 1.249 403 P CA -0.254 62.825 63.100 -0.034 0.000 0.810 403 P CB 1.757 33.438 31.700 -0.031 0.000 1.008 404 G N 1.421 110.185 108.800 -0.059 0.000 2.415 404 G HA2 0.248 4.209 3.960 0.000 0.000 0.327 404 G HA3 0.248 4.209 3.960 0.000 0.000 0.327 404 G C 0.724 175.556 174.900 -0.114 0.000 1.182 404 G CA -0.589 44.453 45.100 -0.095 0.000 0.924 404 G HN 0.306 nan 8.290 nan 0.000 0.470 405 R N 2.060 122.456 120.500 -0.174 0.000 2.189 405 R HA 0.017 4.357 4.340 0.000 0.000 0.223 405 R C 2.016 178.219 176.300 -0.162 0.000 1.092 405 R CA 0.903 56.904 56.100 -0.165 0.000 0.989 405 R CB -0.641 29.545 30.300 -0.191 0.000 0.876 405 R HN 1.229 nan 8.270 nan 0.000 0.457 406 A N 0.246 122.936 122.820 -0.218 0.000 2.829 406 A HA -0.249 4.071 4.320 0.000 0.000 0.267 406 A C 0.186 177.808 177.584 0.064 0.000 1.370 406 A CA 1.108 53.093 52.037 -0.086 0.000 0.900 406 A CB -2.390 16.608 19.000 -0.004 0.000 1.044 406 A HN 0.470 nan 8.150 nan 0.000 0.691 407 F N -4.604 115.346 119.950 -0.000 0.000 3.074 407 F HA -0.196 4.331 4.527 -0.000 0.000 0.289 407 F C 0.380 176.180 175.800 -0.000 0.000 0.863 407 F CA 0.821 58.821 58.000 -0.000 0.000 1.121 407 F CB -2.132 36.868 39.000 -0.000 0.000 1.169 407 F HN 0.409 nan 8.300 nan 0.000 0.570 408 V N 0.791 120.755 119.914 0.084 0.000 2.304 408 V HA 0.380 4.500 4.120 0.000 0.000 0.269 408 V C 0.805 176.920 176.094 0.036 0.000 1.036 408 V CA -0.023 62.312 62.300 0.059 0.000 0.840 408 V CB 1.028 32.870 31.823 0.033 0.000 1.036 408 V HN 0.377 nan 8.190 nan 0.000 0.466 409 T N 2.884 117.467 114.554 0.048 0.000 2.814 409 T HA 0.720 5.070 4.350 0.000 0.000 0.284 409 T C 0.358 175.071 174.700 0.021 0.000 0.998 409 T CA -0.571 61.548 62.100 0.033 0.000 0.935 409 T CB 1.315 70.210 68.868 0.046 0.000 1.167 409 T HN 0.499 nan 8.240 nan 0.000 0.545 410 I N 0.000 120.579 120.570 0.015 0.000 2.984 410 I HA 0.000 4.170 4.170 0.000 0.000 0.288 410 I CA 0.000 61.306 61.300 0.010 0.000 1.566 410 I CB 0.000 38.004 38.000 0.006 0.000 1.214 410 I HN 0.000 nan 8.210 nan 0.000 0.494