============================================================================= 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 -17.846 34.393 55.256 -99.200 -91.000 TYR 7 0.840 -15.661 35.683 69.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hc5B1 ASP 745 HA -0.01 -0.10 0.21 -0.75 4.63 3.98 3hc5B1 HIS 746 H -0.19 0.11 0.13 -0.55 8.41 7.91 3hc5B1 HIS 746 HA 0.01 -0.04 0.38 -0.75 4.63 4.23 3hc5B1 HIS 746 HB2 0.01 0.34 -0.03 -0.04 3.26 3.54 3hc5B1 HIS 746 HB3 0.02 -0.11 0.25 -0.04 3.20 3.31 3hc5B1 HIS 746 HD2 0.01 -0.03 0.05 -0.04 6.97 6.95 3hc5B1 HIS 746 HE1 0.00 0.03 -0.02 -0.04 7.75 7.72 3hc5B1 GLN 747 H 0.02 0.12 -0.15 -0.55 8.47 7.91 3hc5B1 GLN 747 HA 0.07 0.17 0.36 -0.75 4.36 4.20 3hc5B1 GLN 747 HB2 0.01 0.03 -0.04 -0.04 2.15 2.11 3hc5B1 GLN 747 HB3 0.02 0.11 0.04 -0.04 2.02 2.15 3hc5B1 GLN 747 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 3hc5B1 GLN 747 HG3 -0.01 -0.08 0.03 -0.04 2.39 2.29 3hc5B1 GLN 747 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 3hc5B1 GLN 747 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.56 3hc5B1 LEU 748 H 0.04 0.03 -0.26 -0.55 8.37 7.62 3hc5B1 LEU 748 HA 0.08 0.16 0.50 -0.75 4.35 4.34 3hc5B1 LEU 748 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 3hc5B1 LEU 748 HB3 0.06 0.07 -0.02 -0.04 1.64 1.71 3hc5B1 LEU 748 HG -0.01 -0.07 0.01 -0.04 1.64 1.53 3hc5B1 LEU 748 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.90 3hc5B1 LEU 748 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.80 3hc5B1 LEU 749 H 0.10 0.08 -0.12 -0.55 8.37 7.88 3hc5B1 LEU 749 HA 0.07 0.09 0.46 -0.75 4.35 4.21 3hc5B1 LEU 749 HB2 0.12 0.08 0.16 -0.04 1.64 1.95 3hc5B1 LEU 749 HB3 0.05 0.05 0.02 -0.04 1.64 1.72 3hc5B1 LEU 749 HG 0.10 -0.09 0.04 -0.04 1.64 1.65 3hc5B1 LEU 749 HD13 0.13 0.01 0.03 -0.04 0.93 1.06 3hc5B1 LEU 749 HD23 0.05 0.02 0.01 -0.04 0.89 0.92 3hc5B1 ARG 750 H 0.09 0.53 -0.08 -0.55 8.46 8.45 3hc5B1 ARG 750 HA 0.04 0.04 0.39 -0.75 4.34 4.06 3hc5B1 TYR 751 H 0.18 0.44 -0.34 -0.55 8.29 8.02 3hc5B1 TYR 751 HA 0.01 0.01 0.35 -0.75 4.56 4.18 3hc5B1 TYR 751 HB2 0.01 0.04 0.15 -0.04 3.06 3.22 3hc5B1 TYR 751 HB3 0.01 0.08 0.20 -0.04 2.98 3.23 3hc5B1 TYR 751 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 3hc5B1 TYR 751 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 3hc5B1 LEU 752 H 0.08 0.36 -0.31 -0.55 8.37 7.96 3hc5B1 LEU 752 HA -0.18 0.04 0.52 -0.75 4.35 3.98 3hc5B1 LEU 752 HB2 0.02 0.08 0.17 -0.04 1.64 1.88 3hc5B1 LEU 752 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 3hc5B1 LEU 752 HG 0.13 0.21 0.07 -0.04 1.64 2.02 3hc5B1 LEU 752 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.88 3hc5B1 LEU 752 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 3hc5B1 LEU 753 H -0.01 0.47 -0.11 -0.55 8.37 8.17 3hc5B1 LEU 753 HA -0.03 0.03 0.47 -0.75 4.35 4.06 3hc5B1 LEU 753 HB2 -0.01 0.11 0.19 -0.04 1.64 1.90 3hc5B1 LEU 753 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.57 3hc5B1 LEU 753 HG 0.00 0.10 0.06 -0.04 1.64 1.77 3hc5B1 LEU 753 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 3hc5B1 LEU 753 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 3hc5B1 ASP 754 H -0.05 0.52 -0.08 -0.55 8.40 8.24 3hc5B1 ASP 754 HA -0.04 0.05 0.47 -0.75 4.63 4.36 3hc5B1 ASP 754 HB2 -0.04 0.04 0.04 -0.04 2.71 2.71 3hc5B1 ASP 754 HB3 -0.03 -0.04 0.03 -0.04 2.70 2.62 3hc5B1 LYS 755 H -0.21 0.25 -0.57 -0.55 8.42 7.34 3hc5B1 LYS 755 HA -0.20 -0.00 0.22 -0.75 4.32 3.59