============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 2 0.900 124.372 177.415 25.379 -99.200 -91.000 TYR 7 0.840 122.282 175.338 11.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gd2B1 ALA 745 HA -0.04 -0.12 0.21 -0.75 4.34 3.64 3gd2B1 ALA 745 HB3 0.05 -0.00 0.02 -0.04 1.41 1.43 3gd2B1 HIS 746 H -0.25 0.08 0.11 -0.55 8.41 7.81 3gd2B1 HIS 746 HA 0.01 -0.07 0.36 -0.75 4.63 4.17 3gd2B1 HIS 746 HB2 0.01 0.27 0.02 -0.04 3.26 3.53 3gd2B1 HIS 746 HB3 0.02 -0.11 0.17 -0.04 3.20 3.23 3gd2B1 HIS 746 HD2 0.01 -0.03 0.02 -0.04 6.97 6.93 3gd2B1 HIS 746 HE1 0.00 0.04 -0.03 -0.04 7.75 7.71 3gd2B1 GLN 747 H 0.01 0.10 -0.03 -0.55 8.47 8.01 3gd2B1 GLN 747 HA 0.06 0.19 0.37 -0.75 4.36 4.22 3gd2B1 GLN 747 HB2 -0.00 -0.05 0.06 -0.04 2.15 2.12 3gd2B1 GLN 747 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 3gd2B1 GLN 747 HG2 0.00 0.06 -0.01 -0.04 2.40 2.42 3gd2B1 GLN 747 HG3 0.01 0.05 -0.08 -0.04 2.39 2.33 3gd2B1 GLN 747 HE21 -0.03 0.04 0.03 -0.04 6.97 6.97 3gd2B1 GLN 747 HE22 -0.03 -0.18 0.08 -0.04 7.69 7.52 3gd2B1 LEU 748 H 0.04 0.03 -0.13 -0.55 8.37 7.76 3gd2B1 LEU 748 HA 0.09 0.14 0.28 -0.75 4.35 4.11 3gd2B1 LEU 748 HB2 0.05 -0.05 0.09 -0.04 1.64 1.68 3gd2B1 LEU 748 HB3 0.07 0.07 -0.04 -0.04 1.64 1.70 3gd2B1 LEU 748 HG -0.00 -0.06 0.05 -0.04 1.64 1.58 3gd2B1 LEU 748 HD13 0.00 0.02 0.00 -0.04 0.93 0.92 3gd2B1 LEU 748 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 3gd2B1 LEU 749 H 0.09 0.07 -0.06 -0.55 8.37 7.92 3gd2B1 LEU 749 HA 0.06 0.08 0.43 -0.75 4.35 4.17 3gd2B1 LEU 749 HB2 0.09 0.05 0.05 -0.04 1.64 1.79 3gd2B1 LEU 749 HB3 0.04 0.07 0.01 -0.04 1.64 1.72 3gd2B1 LEU 749 HG 0.09 -0.11 0.06 -0.04 1.64 1.64 3gd2B1 LEU 749 HD13 0.11 0.02 0.01 -0.04 0.93 1.03 3gd2B1 LEU 749 HD23 0.05 0.02 0.00 -0.04 0.89 0.91 3gd2B1 ARG 750 H 0.09 0.28 -0.36 -0.55 8.46 7.92 3gd2B1 ARG 750 HA 0.03 0.06 0.48 -0.75 4.34 4.16 3gd2B1 ARG 750 HB2 0.08 0.16 0.15 -0.04 1.90 2.25 3gd2B1 ARG 750 HB3 0.07 0.01 -0.07 -0.04 1.80 1.77 3gd2B1 ARG 750 HG2 0.04 -0.04 0.04 -0.04 1.67 1.67 3gd2B1 ARG 750 HG3 0.05 0.05 0.02 -0.04 1.67 1.75 3gd2B1 ARG 750 HD2 0.02 0.00 -0.01 -0.04 3.22 3.20 3gd2B1 ARG 750 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.17 3gd2B1 TYR 751 H 0.18 0.45 -0.06 -0.55 8.29 8.32 3gd2B1 TYR 751 HA 0.01 0.03 0.39 -0.75 4.56 4.24 3gd2B1 TYR 751 HB2 0.01 0.01 0.13 -0.04 3.06 3.17 3gd2B1 TYR 751 HB3 0.01 0.07 0.23 -0.04 2.98 3.25 3gd2B1 TYR 751 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 3gd2B1 TYR 751 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 3gd2B1 LEU 752 H 0.10 0.58 -0.14 -0.55 8.37 8.36 3gd2B1 LEU 752 HA -0.20 0.03 0.48 -0.75 4.35 3.90 3gd2B1 LEU 752 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 3gd2B1 LEU 752 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 3gd2B1 LEU 752 HG 0.19 0.02 0.01 -0.04 1.64 1.82 3gd2B1 LEU 752 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.83 3gd2B1 LEU 752 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 3gd2B1 LEU 753 H -0.01 0.42 -0.26 -0.55 8.37 7.97 3gd2B1 LEU 753 HA -0.03 0.05 0.63 -0.75 4.35 4.24 3gd2B1 LEU 753 HB2 -0.00 0.10 0.22 -0.04 1.64 1.91 3gd2B1 LEU 753 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 3gd2B1 LEU 753 HG -0.00 -0.00 0.02 -0.04 1.64 1.62 3gd2B1 LEU 753 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 3gd2B1 LEU 753 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.87 3gd2B1 ASP 754 H -0.08 0.34 -0.29 -0.55 8.40 7.81 3gd2B1 ASP 754 HA -0.04 0.13 0.77 -0.75 4.63 4.74 3gd2B1 ASP 754 HB2 -0.04 0.05 0.05 -0.04 2.71 2.74 3gd2B1 ASP 754 HB3 -0.03 -0.06 0.11 -0.04 2.70 2.68 3gd2B1 ALA 755 H -0.20 0.24 -0.26 -0.55 8.40 7.64 3gd2B1 ALA 755 HA -0.17 0.07 0.41 -0.75 4.34 3.90 3gd2B1 ALA 755 HB3 -0.29 0.03 0.08 -0.04 1.41 1.19