============================================================================= 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 1 0.900 3.857 -22.544 -12.682 -99.200 -91.000 HIS 5 0.900 8.539 -21.029 -9.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hm1C1 HIS 687 HA 0.32 0.00 0.10 -0.75 4.63 4.30 3hm1C1 HIS 687 HB2 0.04 0.01 0.03 -0.04 3.26 3.31 3hm1C1 HIS 687 HB3 0.06 -0.03 -0.02 -0.04 3.20 3.17 3hm1C1 HIS 687 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 3hm1C1 HIS 687 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 3hm1C1 LYS 688 H 0.21 0.21 0.10 -0.55 8.42 8.39 3hm1C1 LYS 688 HA 0.11 0.06 0.48 -0.75 4.32 4.22 3hm1C1 LYS 688 HB2 0.08 -0.15 0.08 -0.04 1.87 1.85 3hm1C1 LYS 688 HB3 0.08 0.11 0.15 -0.04 1.79 2.09 3hm1C1 LYS 688 HG2 0.11 0.17 0.16 -0.04 1.46 1.86 3hm1C1 LYS 688 HG3 0.23 -0.27 0.12 -0.04 1.46 1.50 3hm1C1 LYS 688 HD2 0.04 0.07 0.04 -0.04 1.69 1.81 3hm1C1 LYS 688 HD3 0.07 -0.05 0.02 -0.04 1.68 1.68 3hm1C1 LYS 688 HE2 0.04 0.05 0.06 -0.04 2.99 3.10 3hm1C1 LYS 688 HE3 0.03 0.04 0.03 -0.04 2.99 3.05 3hm1C1 ILE 689 H 0.05 0.18 0.22 -0.55 8.25 8.15 3hm1C1 ILE 689 HA -0.02 0.14 0.37 -0.75 4.18 3.92 3hm1C1 ILE 689 HB 0.02 -0.00 0.18 -0.04 1.89 2.04 3hm1C1 ILE 689 HG12 0.00 0.02 0.08 -0.04 1.49 1.55 3hm1C1 ILE 689 HG13 0.01 0.04 0.07 -0.04 1.21 1.29 3hm1C1 ILE 689 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.76 3hm1C1 ILE 689 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 3hm1C1 LEU 690 H 0.03 0.05 -0.31 -0.55 8.37 7.59 3hm1C1 LEU 690 HA -0.00 0.13 0.52 -0.75 4.35 4.25 3hm1C1 LEU 690 HB2 0.02 0.04 0.07 -0.04 1.64 1.72 3hm1C1 LEU 690 HB3 0.04 -0.05 0.06 -0.04 1.64 1.65 3hm1C1 LEU 690 HG 0.04 0.02 -0.32 -0.04 1.64 1.34 3hm1C1 LEU 690 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 3hm1C1 LEU 690 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 3hm1C1 HIS 691 H 0.12 0.20 -0.17 -0.55 8.41 8.01 3hm1C1 HIS 691 HA -0.00 0.06 0.35 -0.75 4.63 4.28 3hm1C1 HIS 691 HB2 -0.01 0.01 0.08 -0.04 3.26 3.30 3hm1C1 HIS 691 HB3 0.00 -0.07 0.13 -0.04 3.20 3.22 3hm1C1 HIS 691 HD2 0.01 -0.09 -0.19 -0.04 6.97 6.65 3hm1C1 HIS 691 HE1 -0.12 -0.00 -0.10 -0.04 7.75 7.49 3hm1C1 ARG 692 H -0.39 0.29 -0.40 -0.55 8.46 7.41 3hm1C1 ARG 692 HA -0.41 0.08 0.48 -0.75 4.34 3.74 3hm1C1 ARG 692 HB2 -0.19 0.07 0.03 -0.04 1.90 1.77 3hm1C1 ARG 692 HB3 -0.19 -0.00 0.02 -0.04 1.80 1.58 3hm1C1 ARG 692 HG2 -0.54 -0.01 -0.07 -0.04 1.67 1.00 3hm1C1 ARG 692 HG3 -1.13 0.04 -0.15 -0.04 1.67 0.39 3hm1C1 ARG 692 HD2 0.26 0.15 -0.16 -0.04 3.22 3.43 3hm1C1 ARG 692 HD3 -0.01 -0.06 -0.09 -0.04 3.22 3.02 3hm1C1 LEU 693 H -0.10 0.36 -0.22 -0.55 8.37 7.87 3hm1C1 LEU 693 HA -0.04 0.05 0.56 -0.75 4.35 4.17 3hm1C1 LEU 693 HB2 -0.02 0.09 0.18 -0.04 1.64 1.85 3hm1C1 LEU 693 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 3hm1C1 LEU 693 HG -0.03 0.24 0.11 -0.04 1.64 1.92 3hm1C1 LEU 693 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 3hm1C1 LEU 693 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 3hm1C1 LEU 694 H -0.03 0.30 -0.34 -0.55 8.37 7.75 3hm1C1 LEU 694 HA -0.00 0.09 0.57 -0.75 4.35 4.25 3hm1C1 LEU 694 HB2 0.03 0.06 0.13 -0.04 1.64 1.82 3hm1C1 LEU 694 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 3hm1C1 LEU 694 HG 0.01 0.03 -0.03 -0.04 1.64 1.60 3hm1C1 LEU 694 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 3hm1C1 LEU 694 HD23 0.01 -0.00 0.00 -0.04 0.89 0.85 3hm1C1 GLN 695 H -0.03 0.30 -0.16 -0.55 8.47 8.04 3hm1C1 GLN 695 HA 0.01 0.05 0.51 -0.75 4.36 4.17 3hm1C1 GLN 695 HB2 -0.04 0.05 0.11 -0.04 2.15 2.23 3hm1C1 GLN 695 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 3hm1C1 GLN 695 HG2 0.06 -0.05 0.04 -0.04 2.40 2.41 3hm1C1 GLN 695 HG3 0.10 0.34 0.14 -0.04 2.39 2.93 3hm1C1 GLN 695 HE21 0.17 -0.03 -0.04 -0.04 6.97 7.03 3hm1C1 GLN 695 HE22 0.16 -0.01 -0.02 -0.04 7.69 7.77 3hm1C1 ASP 696 H -0.03 0.27 -0.46 -0.55 8.40 7.63 3hm1C1 ASP 696 HA -0.01 0.17 0.65 -0.75 4.63 4.69 3hm1C1 ASP 696 HB2 -0.03 0.16 0.11 -0.04 2.71 2.90 3hm1C1 ASP 696 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.65