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 1gjb_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQK 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 9 L HA 0.000 4.285 4.340 -0.092 0.000 0.249 9 L C 0.000 176.820 176.870 -0.083 0.000 1.165 9 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 9 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 10 K N -0.006 120.307 120.400 -0.145 0.000 8.661 10 K HA 0.083 4.290 4.320 -0.189 0.000 1.014 10 K C -1.971 174.545 176.600 -0.139 0.000 1.020 10 K CA -0.646 55.565 56.287 -0.127 0.000 0.849 10 K CB 0.439 32.933 32.500 -0.009 0.000 1.430 10 K HN -0.161 7.966 8.250 -0.204 0.000 0.636 11 F N 1.655 121.605 119.950 -0.000 0.000 2.450 11 F HA 0.067 4.594 4.527 -0.000 0.000 0.339 11 F C -0.390 175.410 175.800 -0.000 0.000 1.146 11 F CA 0.645 58.645 58.000 -0.000 0.000 1.267 11 F CB 0.718 39.718 39.000 -0.000 0.000 1.178 11 F HN 0.068 8.489 8.300 0.202 0.000 0.585 12 Q N 2.512 122.434 119.800 0.203 0.000 3.021 12 Q HA 0.230 4.628 4.340 0.097 0.000 0.234 12 Q C -0.946 175.119 176.000 0.108 0.000 0.930 12 Q CA -0.996 54.872 55.803 0.109 0.000 0.714 12 Q CB 1.692 30.467 28.738 0.061 0.000 1.325 12 Q HN 0.119 8.534 8.270 0.242 0.000 0.473 13 C N 0.173 119.530 119.300 0.095 0.000 2.494 13 C HA -0.223 4.282 4.460 0.076 0.000 0.399 13 C C 1.668 176.686 174.990 0.046 0.000 1.388 13 C CA 1.715 60.769 59.018 0.060 0.000 1.657 13 C CB -0.605 27.148 27.740 0.021 0.000 2.585 13 C HN 0.517 8.802 8.230 0.092 0.000 0.601 14 G N 4.448 113.273 108.800 0.041 0.000 2.267 14 G HA2 -0.357 3.618 3.960 0.024 0.000 0.257 14 G HA3 -0.357 3.617 3.960 0.024 0.000 0.257 14 G C -0.875 174.044 174.900 0.032 0.000 0.998 14 G CA 0.153 45.270 45.100 0.030 0.000 0.620 14 G HN 0.408 8.724 8.290 0.043 0.000 0.529 15 Q N 1.913 121.737 119.800 0.041 0.000 2.261 15 Q HA 0.069 4.423 4.340 0.024 0.000 0.252 15 Q C -0.754 175.265 176.000 0.032 0.000 0.915 15 Q CA 0.240 56.062 55.803 0.032 0.000 0.915 15 Q CB 0.944 29.701 28.738 0.031 0.000 1.204 15 Q HN -0.409 7.807 8.270 0.053 0.086 0.421 16 K N 0.000 120.413 120.400 0.022 0.000 2.780 16 K HA 0.000 4.334 4.320 0.023 0.000 0.191 16 K CA 0.000 56.298 56.287 0.018 0.000 0.838 16 K CB 0.000 32.509 32.500 0.015 0.000 1.064 16 K HN 0.000 8.261 8.250 0.018 0.000 0.543