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 3mmg_1_D DATA FIRST_RESID 2 DATA SEQUENCE ETVRFQSD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.577 176.600 -0.038 0.000 1.382 2 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 2 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 3 T N 1.288 115.819 114.554 -0.038 0.000 2.749 3 T HA 0.619 4.969 4.350 0.000 0.000 0.295 3 T C 0.320 174.984 174.700 -0.061 0.000 0.936 3 T CA -0.165 61.906 62.100 -0.049 0.000 1.060 3 T CB 1.088 69.932 68.868 -0.040 0.000 0.904 3 T HN 0.782 nan 8.240 nan 0.000 0.500 4 V N 0.991 120.850 119.914 -0.091 0.000 3.102 4 V HA 0.929 5.049 4.120 0.000 0.000 0.312 4 V C -0.614 175.380 176.094 -0.166 0.000 1.135 4 V CA -1.670 60.561 62.300 -0.114 0.000 1.022 4 V CB 1.976 33.720 31.823 -0.130 0.000 1.056 4 V HN 1.251 nan 8.190 nan 0.000 0.436 5 R N 0.994 121.398 120.500 -0.161 0.000 2.771 5 R HA 0.651 4.991 4.340 0.000 0.000 0.274 5 R C -1.385 174.809 176.300 -0.177 0.000 0.987 5 R CA -0.788 55.194 56.100 -0.196 0.000 0.908 5 R CB 1.611 31.868 30.300 -0.071 0.000 1.213 5 R HN 0.584 nan 8.270 nan 0.000 0.468 6 F N 1.194 121.144 119.950 -0.000 0.000 2.578 6 F HA 0.029 4.556 4.527 -0.000 0.000 0.376 6 F C 1.307 177.107 175.800 -0.000 0.000 1.085 6 F CA -0.042 57.958 58.000 -0.000 0.000 1.260 6 F CB 0.870 39.870 39.000 -0.000 0.000 1.095 6 F HN 0.504 nan 8.300 nan 0.000 0.573 7 Q N 2.240 122.155 119.800 0.191 0.000 3.247 7 Q HA 0.160 4.500 4.340 0.000 0.000 0.326 7 Q C -0.412 175.639 176.000 0.085 0.000 1.402 7 Q CA -0.008 55.856 55.803 0.101 0.000 0.994 7 Q CB -0.050 28.729 28.738 0.067 0.000 1.647 7 Q HN 0.664 nan 8.270 nan 0.000 0.523 8 S N 0.995 116.752 115.700 0.094 0.000 2.941 8 S HA 0.178 4.648 4.470 0.000 0.000 0.248 8 S C -0.974 173.656 174.600 0.049 0.000 0.962 8 S CA -0.522 57.713 58.200 0.059 0.000 1.092 8 S CB 0.373 63.599 63.200 0.045 0.000 1.113 8 S HN 0.475 nan 8.310 nan 0.000 0.512 9 D N 0.000 120.428 120.400 0.047 0.000 6.856 9 D HA 0.000 4.640 4.640 0.000 0.000 0.175 9 D CA 0.000 54.022 54.000 0.037 0.000 0.868 9 D CB 0.000 40.823 40.800 0.038 0.000 0.688 9 D HN 0.000 nan 8.370 nan 0.000 0.683