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 2zkr_1_8 DATA FIRST_RESID 55 DATA SEQUENCE ARVLTVINQT 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 55 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 55 A C 0.000 177.584 177.584 -0.000 0.000 1.274 55 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 55 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 56 R N 0.501 121.001 120.500 -0.000 0.000 2.081 56 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 56 R C 1.895 178.195 176.300 -0.000 0.000 1.131 56 R CA 1.756 57.856 56.100 -0.000 0.000 0.960 56 R CB -0.368 29.932 30.300 -0.000 0.000 0.856 56 R HN 0.369 8.639 8.270 -0.000 0.000 0.436 57 V N 1.449 121.363 119.914 -0.000 0.000 2.343 57 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 57 V C 2.347 178.441 176.094 -0.000 0.000 1.051 57 V CA 1.437 63.737 62.300 -0.000 0.000 1.036 57 V CB -0.447 31.376 31.823 -0.000 0.000 0.654 57 V HN 0.284 8.474 8.190 -0.000 0.000 0.451 58 L N 0.898 122.121 121.223 -0.000 0.000 2.046 58 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 58 L C 2.897 179.767 176.870 -0.000 0.000 1.077 58 L CA 2.765 57.605 54.840 -0.000 0.000 0.747 58 L CB -1.894 40.165 42.059 -0.000 0.000 0.896 58 L HN 0.681 8.911 8.230 -0.000 0.000 0.432 59 T N -3.016 111.538 114.554 -0.000 0.000 2.746 59 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 59 T C 1.968 176.668 174.700 -0.000 0.000 1.039 59 T CA 1.358 63.458 62.100 -0.000 0.000 1.142 59 T CB -0.814 68.054 68.868 -0.000 0.000 0.866 59 T HN 0.065 8.305 8.240 -0.000 0.000 0.444 60 V N 1.597 121.511 119.914 -0.000 0.000 2.343 60 V HA -0.046 4.074 4.120 -0.000 0.000 0.247 60 V C 2.554 178.648 176.094 -0.000 0.000 1.051 60 V CA 1.691 63.991 62.300 -0.000 0.000 1.036 60 V CB -0.764 31.058 31.823 -0.000 0.000 0.654 60 V HN 0.530 8.720 8.190 -0.000 0.000 0.451 61 I N 0.466 121.036 120.570 -0.000 0.000 2.226 61 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 61 I C 2.367 178.484 176.117 -0.000 0.000 1.100 61 I CA 1.729 63.029 61.300 -0.000 0.000 1.374 61 I CB -0.175 37.825 38.000 -0.000 0.000 1.057 61 I HN 0.361 8.571 8.210 -0.000 0.000 0.413 62 N N 0.774 119.474 118.700 -0.000 0.000 2.166 62 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 62 N C 1.773 177.283 175.510 -0.000 0.000 1.019 62 N CA 1.292 54.342 53.050 -0.000 0.000 0.856 62 N CB -0.346 38.141 38.487 -0.000 0.000 0.993 62 N HN 0.539 8.919 8.380 -0.000 0.000 0.426 63 Q N 0.007 119.807 119.800 -0.000 0.000 2.084 63 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 63 Q C 0.561 176.561 176.000 -0.000 0.000 0.978 63 Q CA 0.893 56.697 55.803 -0.000 0.000 0.844 63 Q CB -0.281 28.456 28.738 -0.000 0.000 0.898 63 Q HN 0.293 8.563 8.270 -0.000 0.000 0.426 64 T N 0.000 114.554 114.554 -0.000 0.000 3.816 64 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 64 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 64 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 64 T HN 0.000 8.240 8.240 -0.000 0.000 0.658