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_C DATA FIRST_RESID 2 DATA SEQUENCE ETVRFQS 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 56.384 56.400 -0.027 0.000 0.976 2 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 3 T N 1.287 115.819 114.554 -0.038 0.000 2.749 3 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 3 T C 0.146 174.809 174.700 -0.061 0.000 0.936 3 T CA -0.485 61.585 62.100 -0.049 0.000 1.060 3 T CB 0.560 69.404 68.868 -0.040 0.000 0.904 3 T HN 0.339 nan 8.240 nan 0.000 0.500 4 V N 1.168 121.028 119.914 -0.090 0.000 3.040 4 V HA 0.940 5.059 4.120 -0.000 0.000 0.312 4 V C -0.638 175.354 176.094 -0.170 0.000 1.115 4 V CA -1.667 60.565 62.300 -0.114 0.000 0.998 4 V CB 1.952 33.701 31.823 -0.123 0.000 1.042 4 V HN 1.245 nan 8.190 nan 0.000 0.433 5 R N 1.397 121.798 120.500 -0.165 0.000 2.771 5 R HA 0.663 5.003 4.340 -0.000 0.000 0.274 5 R C -1.304 174.892 176.300 -0.174 0.000 0.987 5 R CA -0.796 55.182 56.100 -0.204 0.000 0.908 5 R CB 1.558 31.810 30.300 -0.080 0.000 1.213 5 R HN 0.587 nan 8.270 nan 0.000 0.468 6 F N 1.202 121.152 119.950 -0.000 0.000 2.572 6 F HA -0.005 4.522 4.527 -0.000 0.000 0.370 6 F C 1.271 177.071 175.800 -0.000 0.000 1.103 6 F CA -0.035 57.965 58.000 -0.000 0.000 1.286 6 F CB 0.879 39.879 39.000 -0.000 0.000 1.105 6 F HN 0.564 nan 8.300 nan 0.000 0.583 7 Q N 3.209 123.133 119.800 0.207 0.000 3.181 7 Q HA 0.239 4.579 4.340 -0.000 0.000 0.293 7 Q C -1.154 174.898 176.000 0.086 0.000 1.406 7 Q CA -0.023 55.844 55.803 0.108 0.000 1.026 7 Q CB -0.002 28.780 28.738 0.073 0.000 1.630 7 Q HN 0.714 nan 8.270 nan 0.000 0.553 8 S N 0.000 115.756 115.700 0.094 0.000 2.498 8 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 8 S CA 0.000 58.236 58.200 0.060 0.000 1.107 8 S CB 0.000 63.226 63.200 0.044 0.000 0.593 8 S HN 0.000 nan 8.310 nan 0.000 0.517