============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 5 0.840 71.580 1.523 17.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k23D1 ALA 743 HA 0.04 0.02 0.22 -0.75 4.34 3.87 3k23D1 ALA 743 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 3k23D1 LEU 744 H 0.02 0.21 0.12 -0.55 8.37 8.18 3k23D1 LEU 744 HA 0.04 0.10 0.48 -0.75 4.35 4.22 3k23D1 LEU 744 HB2 0.01 0.03 0.16 -0.04 1.64 1.80 3k23D1 LEU 744 HB3 0.02 -0.05 0.12 -0.04 1.64 1.70 3k23D1 LEU 744 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 3k23D1 LEU 744 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 3k23D1 LEU 744 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3k23D1 LEU 745 H 0.03 0.14 0.01 -0.55 8.37 8.01 3k23D1 LEU 745 HA 0.03 0.10 0.52 -0.75 4.35 4.25 3k23D1 LEU 745 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 3k23D1 LEU 745 HB3 0.02 0.01 0.07 -0.04 1.64 1.70 3k23D1 LEU 745 HG 0.01 0.03 -0.25 -0.04 1.64 1.38 3k23D1 LEU 745 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 3k23D1 LEU 745 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 3k23D1 ARG 746 H 0.04 0.09 -0.47 -0.55 8.46 7.57 3k23D1 ARG 746 HA 0.02 0.04 0.27 -0.75 4.34 3.92 3k23D1 TYR 747 H 0.16 0.69 -0.10 -0.55 8.29 8.49 3k23D1 TYR 747 HA 0.00 0.03 0.37 -0.75 4.56 4.21 3k23D1 TYR 747 HB2 0.00 0.04 0.13 -0.04 3.06 3.18 3k23D1 TYR 747 HB3 0.00 0.07 0.11 -0.04 2.98 3.12 3k23D1 TYR 747 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 3k23D1 TYR 747 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 3k23D1 LEU 748 H 0.11 0.35 -0.29 -0.55 8.37 7.99 3k23D1 LEU 748 HA -0.03 0.00 0.36 -0.75 4.35 3.93 3k23D1 LEU 748 HB2 0.07 0.05 0.14 -0.04 1.64 1.86 3k23D1 LEU 748 HB3 0.03 0.11 0.10 -0.04 1.64 1.83 3k23D1 LEU 748 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 3k23D1 LEU 748 HD13 0.03 -0.01 0.05 -0.04 0.93 0.95 3k23D1 LEU 748 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 3k23D1 LEU 749 H -0.01 0.43 -0.23 -0.55 8.37 8.01 3k23D1 LEU 749 HA -0.03 0.06 0.64 -0.75 4.35 4.27 3k23D1 LEU 749 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 3k23D1 LEU 749 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.58 3k23D1 LEU 749 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 3k23D1 LEU 749 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 3k23D1 LEU 749 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 3k23D1 ASP 750 H -0.10 0.33 -0.30 -0.55 8.40 7.78 3k23D1 ASP 750 HA -0.07 0.11 0.61 -0.75 4.63 4.52 3k23D1 ASP 750 HB2 -0.06 0.15 0.10 -0.04 2.71 2.87 3k23D1 ASP 750 HB3 -0.14 -0.04 0.06 -0.04 2.70 2.55 3k23D1 LYS 751 H -0.17 0.19 -0.55 -0.55 8.42 7.34 3k23D1 LYS 751 HA -0.24 0.07 0.28 -0.75 4.32 3.68 3k23D1 LYS 751 HB2 -0.12 0.16 0.06 -0.04 1.87 1.93 3k23D1 LYS 751 HB3 -0.10 -0.06 0.05 -0.04 1.79 1.64 3k23D1 LYS 751 HG2 -0.39 -0.04 -0.03 -0.04 1.46 0.96 3k23D1 LYS 751 HG3 -0.35 0.14 -0.02 -0.04 1.46 1.19 3k23D1 LYS 751 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 3k23D1 LYS 751 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 3k23D1 LYS 751 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.03 3k23D1 LYS 751 HE3 0.20 -0.02 -0.06 -0.04 2.99 3.06