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 3d1e_1_P DATA FIRST_RESID 505 DATA SEQUENCE GQLGLF 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 505 G HA2 0.000 nan 3.960 nan 0.000 0.244 505 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 505 G C 0.000 174.888 174.900 -0.021 0.000 0.946 505 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 506 Q N -0.071 119.714 119.800 -0.025 0.000 2.330 506 Q HA 0.493 4.833 4.340 -0.000 0.000 0.279 506 Q C -0.140 175.837 176.000 -0.040 0.000 1.024 506 Q CA 0.316 56.099 55.803 -0.033 0.000 0.900 506 Q CB 0.499 29.214 28.738 -0.037 0.000 1.221 506 Q HN 0.428 nan 8.270 nan 0.000 0.396 507 L N 2.038 123.234 121.223 -0.044 0.000 2.400 507 L HA 0.751 5.091 4.340 -0.000 0.000 0.264 507 L C 0.607 177.429 176.870 -0.080 0.000 1.061 507 L CA -0.771 54.039 54.840 -0.051 0.000 0.799 507 L CB 1.673 43.709 42.059 -0.039 0.000 1.240 507 L HN 0.782 nan 8.230 nan 0.000 0.461 508 G N 0.014 108.757 108.800 -0.094 0.000 2.416 508 G HA2 0.502 4.462 3.960 -0.000 0.000 0.329 508 G HA3 0.502 4.462 3.960 -0.000 0.000 0.329 508 G C 0.419 175.218 174.900 -0.168 0.000 1.173 508 G CA -0.556 44.446 45.100 -0.164 0.000 0.929 508 G HN 0.578 nan 8.290 nan 0.000 0.475 509 L N 0.567 121.624 121.223 -0.276 0.000 2.109 509 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 509 L C 0.733 177.581 176.870 -0.036 0.000 1.086 509 L CA 1.075 55.818 54.840 -0.162 0.000 0.760 509 L CB -0.449 41.515 42.059 -0.158 0.000 0.910 509 L HN 0.663 nan 8.230 nan 0.000 0.437 510 F N 0.000 119.950 119.950 -0.000 0.000 2.286 510 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 510 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 510 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 510 F HN 0.000 nan 8.300 nan 0.000 0.574