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 2p8o_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 -0.145 108.655 108.800 -0.000 0.000 2.179 2 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.260 2 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.260 2 G C -0.208 174.692 174.900 -0.000 0.000 0.977 2 G CA 0.440 45.540 45.100 -0.000 0.000 0.641 2 G HN 2.039 10.329 8.290 -0.000 0.000 0.533 3 V N 1.967 121.881 119.914 -0.000 0.000 2.289 3 V HA 0.410 4.530 4.120 -0.000 0.000 0.272 3 V C -1.582 174.512 176.094 -0.000 0.000 1.026 3 V CA -1.499 60.801 62.300 -0.000 0.000 0.807 3 V CB 1.194 33.017 31.823 -0.000 0.000 1.044 3 V HN 0.210 8.400 8.190 -0.000 0.000 0.443 4 P HA 0.218 4.638 4.420 -0.000 0.000 0.265 4 P C 0.988 178.288 177.300 -0.000 0.000 1.193 4 P CA 0.004 63.104 63.100 -0.000 0.000 0.765 4 P CB 1.130 32.830 31.700 -0.000 0.000 0.823 5 A N 3.536 126.356 122.820 -0.000 0.000 1.969 5 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 5 A C 0.939 178.523 177.584 -0.000 0.000 1.169 5 A CA 0.970 53.007 52.037 -0.000 0.000 0.635 5 A CB -0.607 18.393 19.000 -0.000 0.000 0.810 5 A HN 0.578 8.728 8.150 -0.000 0.000 0.445 6 I N 0.974 121.544 120.570 -0.000 0.000 2.328 6 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 6 I C -0.482 175.635 176.117 -0.000 0.000 1.012 6 I CA -0.340 60.960 61.300 -0.000 0.000 1.195 6 I CB 1.447 39.447 38.000 -0.000 0.000 1.350 6 I HN 0.270 8.480 8.210 -0.000 0.000 0.464 7 Q N 7.509 127.309 119.800 -0.000 0.000 2.313 7 Q HA 0.266 4.606 4.340 -0.000 0.000 0.266 7 Q C -2.037 173.963 176.000 -0.000 0.000 0.989 7 Q CA -1.689 54.114 55.803 -0.000 0.000 0.890 7 Q CB 0.362 29.100 28.738 -0.000 0.000 1.200 7 Q HN 0.372 8.642 8.270 -0.000 0.000 0.396 8 P HA 0.119 4.539 4.420 -0.000 0.000 0.272 8 P C -0.914 176.386 177.300 -0.000 0.000 1.223 8 P CA -0.210 62.890 63.100 -0.000 0.000 0.784 8 P CB 0.772 32.472 31.700 -0.000 0.000 0.923 9 V N 4.123 124.037 119.914 -0.000 0.000 2.525 9 V HA 0.167 4.287 4.120 -0.000 0.000 0.299 9 V C 0.473 176.567 176.094 -0.000 0.000 1.034 9 V CA -1.015 61.285 62.300 -0.000 0.000 0.863 9 V CB 1.400 33.223 31.823 -0.000 0.000 0.999 9 V HN 0.776 8.966 8.190 -0.000 0.000 0.423 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