============================================================================= 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 52.867 42.160 13.069 -99.200 -91.000 TYR 6 0.840 61.216 30.655 14.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3feiZ1 HIS 746 HA 0.01 -0.04 0.17 -0.75 4.63 4.01 3feiZ1 HIS 746 HB2 0.01 0.04 0.09 -0.04 3.26 3.37 3feiZ1 HIS 746 HB3 0.02 -0.10 0.11 -0.04 3.20 3.19 3feiZ1 HIS 746 HD2 0.01 -0.02 0.03 -0.04 6.97 6.94 3feiZ1 HIS 746 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 3feiZ1 GLN 747 H 0.02 0.19 0.10 -0.55 8.47 8.24 3feiZ1 GLN 747 HA 0.06 0.10 0.24 -0.75 4.36 4.00 3feiZ1 GLN 747 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 3feiZ1 GLN 747 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 3feiZ1 GLN 747 HG2 0.01 0.01 0.12 -0.04 2.40 2.50 3feiZ1 GLN 747 HG3 0.01 -0.13 0.10 -0.04 2.39 2.33 3feiZ1 GLN 747 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 3feiZ1 GLN 747 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 3feiZ1 LEU 748 H 0.05 0.08 -0.10 -0.55 8.37 7.86 3feiZ1 LEU 748 HA 0.08 0.13 0.34 -0.75 4.35 4.14 3feiZ1 LEU 748 HB2 0.04 -0.02 0.06 -0.04 1.64 1.68 3feiZ1 LEU 748 HB3 0.03 0.06 0.01 -0.04 1.64 1.70 3feiZ1 LEU 748 HG -0.01 -0.07 0.03 -0.04 1.64 1.55 3feiZ1 LEU 748 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 3feiZ1 LEU 748 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.75 3feiZ1 LEU 749 H 0.09 0.11 -0.11 -0.55 8.37 7.90 3feiZ1 LEU 749 HA 0.05 0.07 0.53 -0.75 4.35 4.25 3feiZ1 LEU 749 HB2 0.04 -0.06 0.09 -0.04 1.64 1.67 3feiZ1 LEU 749 HB3 0.04 0.09 0.06 -0.04 1.64 1.79 3feiZ1 LEU 749 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 3feiZ1 LEU 749 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 3feiZ1 LEU 749 HD23 -0.08 0.00 -0.00 -0.04 0.89 0.77 3feiZ1 ARG 750 H 0.09 0.57 -0.06 -0.55 8.46 8.51 3feiZ1 ARG 750 HA 0.04 -0.01 0.46 -0.75 4.34 4.08 3feiZ1 ARG 750 HB2 0.09 0.09 0.02 -0.04 1.90 2.06 3feiZ1 ARG 750 HB3 0.08 0.13 0.00 -0.04 1.80 1.98 3feiZ1 ARG 750 HG2 0.04 0.03 -0.07 -0.04 1.67 1.63 3feiZ1 ARG 750 HG3 0.04 -0.05 0.03 -0.04 1.67 1.66 3feiZ1 ARG 750 HD2 0.06 0.01 -0.09 -0.04 3.22 3.16 3feiZ1 ARG 750 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.15 3feiZ1 TYR 751 H 0.18 0.28 -0.25 -0.55 8.29 7.96 3feiZ1 TYR 751 HA 0.01 0.04 0.40 -0.75 4.56 4.26 3feiZ1 TYR 751 HB2 0.01 -0.01 0.10 -0.04 3.06 3.12 3feiZ1 TYR 751 HB3 0.01 0.05 0.21 -0.04 2.98 3.22 3feiZ1 TYR 751 HD2 0.01 0.01 -0.07 -0.04 7.15 7.05 3feiZ1 TYR 751 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 3feiZ1 LEU 752 H 0.15 0.44 -0.05 -0.55 8.37 8.37 3feiZ1 LEU 752 HA -0.06 -0.02 0.50 -0.75 4.35 4.02 3feiZ1 LEU 752 HB2 0.04 0.10 0.16 -0.04 1.64 1.90 3feiZ1 LEU 752 HB3 0.02 -0.07 0.04 -0.04 1.64 1.58 3feiZ1 LEU 752 HG 0.15 0.14 0.10 -0.04 1.64 1.99 3feiZ1 LEU 752 HD13 0.04 -0.04 0.01 -0.04 0.93 0.90 3feiZ1 LEU 752 HD23 0.09 -0.02 0.03 -0.04 0.89 0.94 3feiZ1 LEU 753 H 0.00 0.37 -0.39 -0.55 8.37 7.80 3feiZ1 LEU 753 HA -0.03 0.04 0.25 -0.75 4.35 3.86 3feiZ1 LEU 753 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 3feiZ1 LEU 753 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.59 3feiZ1 LEU 753 HG -0.00 0.01 -0.04 -0.04 1.64 1.57 3feiZ1 LEU 753 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 3feiZ1 LEU 753 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81