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 1fzj_1_P DATA FIRST_RESID 1 DATA SEQUENCE RGYVYQGL 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 0.027 0.000 0.893 1 R CA 0.000 56.111 56.100 0.019 0.000 0.921 1 R CB 0.000 30.307 30.300 0.011 0.000 0.687 2 G N 0.673 109.490 108.800 0.028 0.000 2.562 2 G HA2 0.313 4.273 3.960 -0.000 0.000 0.275 2 G HA3 0.313 4.273 3.960 -0.000 0.000 0.275 2 G C -1.179 173.716 174.900 -0.010 0.000 1.196 2 G CA -0.076 45.044 45.100 0.034 0.000 0.908 2 G HN 0.445 nan 8.290 nan 0.000 0.524 3 Y N -0.312 119.817 120.300 -0.285 0.000 2.316 3 Y HA 0.455 5.005 4.550 -0.000 0.000 0.324 3 Y C 0.091 175.624 175.900 -0.611 0.000 1.267 3 Y CA -0.811 57.037 58.100 -0.421 0.000 1.311 3 Y CB 1.533 39.710 38.460 -0.473 0.000 1.267 3 Y HN 0.255 nan 8.280 nan 0.000 0.516 4 V N 6.685 125.945 119.914 -1.090 0.000 2.320 4 V HA 0.115 4.235 4.120 -0.000 0.000 0.265 4 V C -0.862 174.603 176.094 -1.049 0.000 1.048 4 V CA -0.629 61.183 62.300 -0.813 0.000 0.865 4 V CB -1.038 30.473 31.823 -0.521 0.000 1.043 4 V HN 0.608 nan 8.190 nan 0.000 0.474 5 Y N 3.104 123.222 120.300 -0.303 0.000 2.597 5 Y HA 0.184 4.734 4.550 0.000 0.000 0.336 5 Y C 1.053 176.902 175.900 -0.086 0.000 1.216 5 Y CA -0.051 57.991 58.100 -0.096 0.000 1.463 5 Y CB 0.406 38.887 38.460 0.034 0.000 1.303 5 Y HN 0.474 nan 8.280 nan 0.000 0.576 6 Q N 1.875 121.772 119.800 0.162 0.000 2.235 6 Q HA 0.285 4.625 4.340 -0.000 0.000 0.250 6 Q C 0.336 176.397 176.000 0.100 0.000 0.909 6 Q CA -0.472 55.390 55.803 0.097 0.000 0.910 6 Q CB 1.533 30.344 28.738 0.121 0.000 1.223 6 Q HN 0.937 nan 8.270 nan 0.000 0.432 7 G N 1.976 110.811 108.800 0.059 0.000 2.484 7 G HA2 0.264 4.224 3.960 -0.000 0.000 0.235 7 G HA3 0.264 4.224 3.960 -0.000 0.000 0.235 7 G C 0.071 174.997 174.900 0.044 0.000 1.282 7 G CA -0.345 44.782 45.100 0.045 0.000 0.857 7 G HN 0.462 nan 8.290 nan 0.000 0.571 8 L N 0.000 121.243 121.223 0.034 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.857 54.840 0.028 0.000 0.813 8 L CB 0.000 42.071 42.059 0.019 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502