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 1osz_1_C DATA FIRST_RESID 1 DATA SEQUENCE RGYLYQGL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.316 176.300 0.026 0.000 0.893 1 R CA 0.000 56.111 56.100 0.018 0.000 0.921 1 R CB 0.000 30.308 30.300 0.013 0.000 0.687 2 G N 2.006 110.824 108.800 0.029 0.000 2.599 2 G HA2 0.208 4.168 3.960 -0.000 0.000 0.264 2 G HA3 0.208 4.168 3.960 -0.000 0.000 0.264 2 G C -1.251 173.654 174.900 0.009 0.000 1.200 2 G CA -0.123 45.000 45.100 0.040 0.000 0.896 2 G HN 0.482 nan 8.290 nan 0.000 0.536 3 Y N -0.280 119.869 120.300 -0.252 0.000 2.335 3 Y HA 0.515 5.065 4.550 -0.000 0.000 0.323 3 Y C -0.213 175.352 175.900 -0.558 0.000 1.224 3 Y CA -1.189 56.652 58.100 -0.432 0.000 1.241 3 Y CB 1.732 39.830 38.460 -0.604 0.000 1.235 3 Y HN 0.333 nan 8.280 nan 0.000 0.492 4 L N 6.698 127.313 121.223 -1.014 0.000 2.270 4 L HA 0.352 4.692 4.340 -0.000 0.000 0.286 4 L C -1.478 174.841 176.870 -0.919 0.000 1.059 4 L CA -0.390 54.031 54.840 -0.699 0.000 0.839 4 L CB -0.839 40.934 42.059 -0.477 0.000 1.221 4 L HN 0.511 nan 8.230 nan 0.000 0.431 5 Y N 2.147 122.292 120.300 -0.258 0.000 2.457 5 Y HA 0.262 4.812 4.550 0.000 0.000 0.341 5 Y C 0.740 176.607 175.900 -0.055 0.000 1.240 5 Y CA 0.118 58.189 58.100 -0.049 0.000 1.437 5 Y CB 0.387 38.889 38.460 0.071 0.000 1.328 5 Y HN 0.542 nan 8.280 nan 0.000 0.588 6 Q N 1.054 120.973 119.800 0.199 0.000 2.227 6 Q HA 0.503 4.843 4.340 -0.000 0.000 0.245 6 Q C 0.002 176.065 176.000 0.105 0.000 0.926 6 Q CA -0.442 55.428 55.803 0.110 0.000 0.895 6 Q CB 1.346 30.154 28.738 0.117 0.000 1.230 6 Q HN 0.849 nan 8.270 nan 0.000 0.450 7 G N 2.882 111.719 108.800 0.061 0.000 2.483 7 G HA2 0.328 4.288 3.960 -0.000 0.000 0.248 7 G HA3 0.328 4.288 3.960 -0.000 0.000 0.248 7 G C -0.455 174.471 174.900 0.043 0.000 1.248 7 G CA -0.489 44.639 45.100 0.046 0.000 0.838 7 G HN 0.627 nan 8.290 nan 0.000 0.566 8 L N 0.000 121.242 121.223 0.032 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.855 54.840 0.026 0.000 0.813 8 L CB 0.000 42.069 42.059 0.016 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502