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 3vgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.064 108.864 108.800 -0.000 0.000 2.180 2 G HA2 0.004 3.964 3.960 -0.000 0.000 0.263 2 G HA3 0.004 3.964 3.960 -0.000 0.000 0.263 2 G C 0.058 174.958 174.900 -0.000 0.000 0.989 2 G CA 0.977 46.077 45.100 -0.000 0.000 0.692 2 G HN 2.525 10.815 8.290 -0.000 0.000 0.526 3 V N -1.860 118.054 119.914 -0.000 0.000 2.289 3 V HA 0.686 4.806 4.120 -0.000 0.000 0.272 3 V C -1.422 174.672 176.094 -0.000 0.000 1.026 3 V CA -2.470 59.830 62.300 -0.000 0.000 0.807 3 V CB 1.007 32.830 31.823 -0.000 0.000 1.044 3 V HN 0.101 8.291 8.190 -0.000 0.000 0.443 4 P HA 0.416 4.836 4.420 -0.000 0.000 0.269 4 P C 1.056 178.356 177.300 -0.000 0.000 1.209 4 P CA 0.192 63.292 63.100 -0.000 0.000 0.776 4 P CB 1.360 33.060 31.700 -0.000 0.000 0.876 5 A N 2.611 125.431 122.820 -0.000 0.000 2.014 5 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 5 A C 0.933 178.517 177.584 -0.000 0.000 1.163 5 A CA 0.851 52.888 52.037 -0.000 0.000 0.652 5 A CB -0.546 18.454 19.000 -0.000 0.000 0.808 5 A HN 0.562 8.712 8.150 -0.000 0.000 0.449 6 I N 1.577 122.147 120.570 -0.000 0.000 2.359 6 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 6 I C -0.712 175.405 176.117 -0.000 0.000 1.018 6 I CA -0.755 60.545 61.300 -0.000 0.000 1.173 6 I CB 1.401 39.401 38.000 -0.000 0.000 1.326 6 I HN 0.188 8.398 8.210 -0.000 0.000 0.462 7 Q N 6.463 126.263 119.800 -0.000 0.000 2.311 7 Q HA 0.251 4.591 4.340 -0.000 0.000 0.272 7 Q C -2.132 173.868 176.000 -0.000 0.000 1.012 7 Q CA -1.464 54.339 55.803 -0.000 0.000 0.891 7 Q CB 0.016 28.754 28.738 -0.000 0.000 1.201 7 Q HN 0.338 8.608 8.270 -0.000 0.000 0.391 8 P HA 0.154 4.574 4.420 -0.000 0.000 0.272 8 P C -0.869 176.431 177.300 -0.000 0.000 1.223 8 P CA -0.300 62.800 63.100 -0.000 0.000 0.784 8 P CB 0.681 32.381 31.700 -0.000 0.000 0.923 9 V N 3.660 123.574 119.914 -0.000 0.000 2.376 9 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 9 V C 0.237 176.331 176.094 -0.000 0.000 1.015 9 V CA -0.390 61.910 62.300 -0.000 0.000 0.834 9 V CB 0.881 32.704 31.823 -0.000 0.000 1.001 9 V HN 0.406 8.596 8.190 -0.000 0.000 0.428 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502