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 1y98_1_B DATA FIRST_RESID 1 DATA SEQUENCE PTRVSXPVFG AT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.290 177.300 -0.017 0.000 1.155 1 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 1 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 2 T N -2.141 112.401 114.554 -0.020 0.000 3.550 2 T HA 0.325 4.675 4.350 -0.000 0.000 0.261 2 T C 0.153 174.837 174.700 -0.027 0.000 0.990 2 T CA 0.071 62.159 62.100 -0.021 0.000 1.142 2 T CB 0.462 69.320 68.868 -0.017 0.000 1.173 2 T HN 0.672 nan 8.240 nan 0.000 0.405 3 R N 0.469 120.951 120.500 -0.030 0.000 1.385 3 R HA -0.123 4.217 4.340 -0.000 0.000 0.414 3 R C 0.139 176.421 176.300 -0.029 0.000 1.295 3 R CA 0.465 56.542 56.100 -0.037 0.000 0.975 3 R CB -0.858 29.410 30.300 -0.053 0.000 3.046 3 R HN 0.646 nan 8.270 nan 0.000 0.499 4 V N 1.756 121.655 119.914 -0.025 0.000 3.212 4 V HA 0.338 4.458 4.120 -0.000 0.000 0.244 4 V C 0.443 176.527 176.094 -0.016 0.000 1.151 4 V CA 1.924 64.214 62.300 -0.017 0.000 1.119 4 V CB 1.096 32.912 31.823 -0.012 0.000 0.838 4 V HN 0.627 nan 8.190 nan 0.000 0.470 8 V N 1.269 120.904 119.914 -0.465 0.000 2.769 8 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 8 V C -0.701 175.008 176.094 -0.641 0.000 1.058 8 V CA -0.422 61.651 62.300 -0.379 0.000 0.952 8 V CB 1.601 33.328 31.823 -0.159 0.000 1.019 8 V HN 0.466 nan 8.190 nan 0.000 0.445 9 F N 2.239 122.189 119.950 -0.000 0.000 2.359 9 F HA 0.707 5.234 4.527 -0.000 0.000 0.369 9 F C 0.749 176.549 175.800 -0.000 0.000 1.084 9 F CA -0.375 57.625 58.000 -0.000 0.000 1.096 9 F CB 1.428 40.428 39.000 -0.000 0.000 1.335 9 F HN 0.578 nan 8.300 nan 0.000 0.457 10 G N 0.892 109.752 108.800 0.101 0.000 2.667 10 G HA2 0.625 4.585 3.960 -0.000 0.000 0.310 10 G HA3 0.625 4.585 3.960 -0.000 0.000 0.310 10 G C -0.540 174.393 174.900 0.056 0.000 1.259 10 G CA -0.949 44.185 45.100 0.056 0.000 1.019 10 G HN 0.821 nan 8.290 nan 0.000 0.496 11 A N -0.131 122.710 122.820 0.036 0.000 2.475 11 A HA 0.218 4.538 4.320 -0.000 0.000 0.289 11 A C 1.126 178.729 177.584 0.032 0.000 0.889 11 A CA 1.302 53.356 52.037 0.028 0.000 1.134 11 A CB -0.783 18.227 19.000 0.017 0.000 0.732 11 A HN 1.321 nan 8.150 nan 0.000 0.377 12 T N 0.000 114.572 114.554 0.030 0.000 3.816 12 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 12 T CA 0.000 62.118 62.100 0.030 0.000 1.349 12 T CB 0.000 68.882 68.868 0.024 0.000 0.612 12 T HN 0.000 nan 8.240 nan 0.000 0.658