============================================================================= 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 7 0.840 -70.445 -17.163 24.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gn8E1 GLU 741 HA 0.01 -0.07 0.16 -0.75 4.29 3.64 3gn8E1 ASN 742 H 0.01 0.09 0.12 -0.55 8.53 8.20 3gn8E1 ASN 742 HA 0.01 -0.04 0.36 -0.75 4.76 4.34 3gn8E1 ASN 742 HB2 0.01 0.29 -0.03 -0.04 2.88 3.11 3gn8E1 ASN 742 HB3 0.01 -0.10 0.19 -0.04 2.79 2.86 3gn8E1 ASN 742 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 3gn8E1 ASN 742 HD22 0.01 0.12 -0.19 -0.04 7.74 7.64 3gn8E1 ALA 743 H 0.01 0.10 -0.05 -0.55 8.40 7.92 3gn8E1 ALA 743 HA 0.03 0.17 0.24 -0.75 4.34 4.03 3gn8E1 ALA 743 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 3gn8E1 LEU 744 H 0.03 0.05 -0.10 -0.55 8.37 7.80 3gn8E1 LEU 744 HA 0.08 0.13 0.50 -0.75 4.35 4.31 3gn8E1 LEU 744 HB2 0.03 -0.07 0.09 -0.04 1.64 1.64 3gn8E1 LEU 744 HB3 0.05 0.07 -0.13 -0.04 1.64 1.59 3gn8E1 LEU 744 HG 0.01 0.02 0.03 -0.04 1.64 1.65 3gn8E1 LEU 744 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 3gn8E1 LEU 744 HD23 0.04 0.02 -0.02 -0.04 0.89 0.88 3gn8E1 LEU 745 H 0.04 0.08 -0.22 -0.55 8.37 7.73 3gn8E1 LEU 745 HA 0.04 0.10 0.47 -0.75 4.35 4.20 3gn8E1 LEU 745 HB2 0.02 -0.09 0.10 -0.04 1.64 1.63 3gn8E1 LEU 745 HB3 0.02 0.10 0.04 -0.04 1.64 1.76 3gn8E1 LEU 745 HG 0.01 -0.02 0.01 -0.04 1.64 1.61 3gn8E1 LEU 745 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 3gn8E1 LEU 745 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 3gn8E1 ARG 746 H 0.04 0.47 -0.02 -0.55 8.46 8.39 3gn8E1 ARG 746 HA 0.01 0.05 0.44 -0.75 4.34 4.08 3gn8E1 ARG 746 HB2 0.03 0.09 0.12 -0.04 1.90 2.10 3gn8E1 ARG 746 HB3 0.05 0.03 0.11 -0.04 1.80 1.96 3gn8E1 ARG 746 HG2 0.03 -0.01 -0.16 -0.04 1.67 1.48 3gn8E1 ARG 746 HG3 0.01 -0.02 0.03 -0.04 1.67 1.66 3gn8E1 ARG 746 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 3gn8E1 ARG 746 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 3gn8E1 TYR 747 H 0.16 0.46 -0.12 -0.55 8.29 8.23 3gn8E1 TYR 747 HA 0.00 0.01 0.36 -0.75 4.56 4.18 3gn8E1 TYR 747 HB2 0.00 -0.01 0.12 -0.04 3.06 3.13 3gn8E1 TYR 747 HB3 0.00 0.06 0.17 -0.04 2.98 3.16 3gn8E1 TYR 747 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 3gn8E1 TYR 747 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 3gn8E1 LEU 748 H 0.06 0.39 -0.32 -0.55 8.37 7.95 3gn8E1 LEU 748 HA -0.28 -0.02 0.42 -0.75 4.35 3.72 3gn8E1 LEU 748 HB2 0.01 0.09 0.16 -0.04 1.64 1.85 3gn8E1 LEU 748 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.58 3gn8E1 LEU 748 HG 0.15 0.16 0.09 -0.04 1.64 1.99 3gn8E1 LEU 748 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.88 3gn8E1 LEU 748 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 3gn8E1 LEU 749 H -0.05 0.42 -0.18 -0.55 8.37 8.02 3gn8E1 LEU 749 HA -0.05 0.03 0.58 -0.75 4.35 4.16 3gn8E1 LEU 749 HB2 -0.02 0.07 0.20 -0.04 1.64 1.85 3gn8E1 LEU 749 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 3gn8E1 LEU 749 HG -0.01 0.12 0.04 -0.04 1.64 1.74 3gn8E1 LEU 749 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 3gn8E1 LEU 749 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 3gn8E1 ASP 750 H -0.10 0.36 -0.05 -0.55 8.40 8.06 3gn8E1 ASP 750 HA -0.07 0.36 1.30 -0.75 4.63 5.47 3gn8E1 ASP 750 HB2 -0.04 -0.05 0.18 -0.04 2.71 2.76 3gn8E1 ASP 750 HB3 -0.03 -0.03 0.03 -0.04 2.70 2.63 3gn8E1 LYS 751 H -0.27 0.27 -0.19 -0.55 8.42 7.68 3gn8E1 LYS 751 HA -0.17 0.02 0.50 -0.75 4.32 3.91 3gn8E1 LYS 751 HB2 -0.26 -0.15 0.15 -0.04 1.87 1.57 3gn8E1 LYS 751 HB3 -0.80 0.18 0.13 -0.04 1.79 1.26 3gn8E1 LYS 751 HG2 -0.24 0.25 0.03 -0.04 1.46 1.46 3gn8E1 LYS 751 HG3 -0.14 -0.02 -0.27 -0.04 1.46 1.00 3gn8E1 LYS 751 HD2 -0.12 -0.07 0.01 -0.04 1.69 1.47 3gn8E1 LYS 751 HD3 -0.22 -0.02 0.00 -0.04 1.68 1.41 3gn8E1 LYS 751 HE2 -0.06 0.06 -0.03 -0.04 2.99 2.91 3gn8E1 LYS 751 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 3gn8E1 ASP 752 H -0.07 0.08 0.05 -0.55 8.40 7.92 3gn8E1 ASP 752 HA -0.03 -0.01 0.19 -0.75 4.63 4.03 3gn8E1 ASP 752 HB2 -0.05 0.27 -0.17 -0.04 2.71 2.71 3gn8E1 ASP 752 HB3 -0.03 -0.01 0.10 -0.04 2.70 2.72