============================================================================= 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 22.353 31.182 31.377 -99.200 -91.000 HIS 6 0.900 26.082 37.138 30.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hc4B1 HIS 687 H -0.07 0.18 0.11 -0.55 8.41 8.08 2hc4B1 HIS 687 HA 0.03 -0.04 0.36 -0.75 4.63 4.22 2hc4B1 HIS 687 HB2 0.07 0.34 0.15 -0.04 3.26 3.78 2hc4B1 HIS 687 HB3 -0.02 -0.14 0.19 -0.04 3.20 3.18 2hc4B1 HIS 687 HD2 -0.00 0.05 -0.12 -0.04 6.97 6.85 2hc4B1 HIS 687 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2hc4B1 LYS 688 H 0.09 0.11 -0.06 -0.55 8.42 8.00 2hc4B1 LYS 688 HA 0.11 0.15 0.28 -0.75 4.32 4.11 2hc4B1 LYS 688 HB2 0.05 -0.06 0.08 -0.04 1.87 1.90 2hc4B1 LYS 688 HB3 0.04 0.06 0.01 -0.04 1.79 1.86 2hc4B1 LYS 688 HG2 0.03 0.07 -0.01 -0.04 1.46 1.50 2hc4B1 LYS 688 HG3 0.03 -0.06 0.05 -0.04 1.46 1.43 2hc4B1 LYS 688 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2hc4B1 LYS 688 HD3 0.01 0.03 0.00 -0.04 1.68 1.69 2hc4B1 LYS 688 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 2hc4B1 LYS 688 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2hc4B1 ILE 689 H 0.07 0.04 -0.16 -0.55 8.25 7.65 2hc4B1 ILE 689 HA 0.04 0.13 0.44 -0.75 4.18 4.04 2hc4B1 ILE 689 HB 0.04 -0.03 0.06 -0.04 1.89 1.91 2hc4B1 ILE 689 HG12 0.03 0.06 -0.00 -0.04 1.49 1.54 2hc4B1 ILE 689 HG13 0.04 -0.11 0.05 -0.04 1.21 1.14 2hc4B1 ILE 689 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 2hc4B1 ILE 689 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 2hc4B1 LEU 690 H 0.04 0.04 -0.12 -0.55 8.37 7.79 2hc4B1 LEU 690 HA -0.02 0.05 0.39 -0.75 4.35 4.01 2hc4B1 LEU 690 HB2 -0.08 0.03 0.12 -0.04 1.64 1.67 2hc4B1 LEU 690 HB3 -0.14 0.06 -0.03 -0.04 1.64 1.48 2hc4B1 LEU 690 HG -0.05 -0.08 0.04 -0.04 1.64 1.51 2hc4B1 LEU 690 HD13 -0.25 0.01 0.01 -0.04 0.93 0.66 2hc4B1 LEU 690 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2hc4B1 HIS 691 H 0.11 0.54 -0.23 -0.55 8.41 8.28 2hc4B1 HIS 691 HA 0.01 0.01 0.35 -0.75 4.63 4.25 2hc4B1 HIS 691 HB2 0.04 0.16 0.13 -0.04 3.26 3.55 2hc4B1 HIS 691 HB3 0.02 0.01 -0.08 -0.04 3.20 3.10 2hc4B1 HIS 691 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.92 2hc4B1 HIS 691 HE1 0.06 -0.01 0.00 -0.04 7.75 7.76 2hc4B1 ARG 692 H 0.11 0.42 -0.08 -0.55 8.46 8.36 2hc4B1 ARG 692 HA 0.06 0.11 0.39 -0.75 4.34 4.14 2hc4B1 ARG 692 HB2 0.05 0.13 0.20 -0.04 1.90 2.23 2hc4B1 ARG 692 HB3 0.03 -0.01 0.08 -0.04 1.80 1.87 2hc4B1 ARG 692 HG2 0.03 0.03 0.06 -0.04 1.67 1.74 2hc4B1 ARG 692 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 2hc4B1 ARG 692 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.09 2hc4B1 ARG 692 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2hc4B1 LEU 693 H 0.03 0.55 -0.13 -0.55 8.37 8.27 2hc4B1 LEU 693 HA 0.01 0.03 0.43 -0.75 4.35 4.07 2hc4B1 LEU 693 HB2 -0.00 0.07 0.11 -0.04 1.64 1.77 2hc4B1 LEU 693 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 2hc4B1 LEU 693 HG 0.01 0.14 0.05 -0.04 1.64 1.80 2hc4B1 LEU 693 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2hc4B1 LEU 693 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2hc4B1 LEU 694 H 0.01 0.55 -0.22 -0.55 8.37 8.17 2hc4B1 LEU 694 HA -0.01 0.01 0.49 -0.75 4.35 4.08 2hc4B1 LEU 694 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 2hc4B1 LEU 694 HB3 -0.01 -0.09 0.16 -0.04 1.64 1.66 2hc4B1 LEU 694 HG -0.04 0.03 0.05 -0.04 1.64 1.63 2hc4B1 LEU 694 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.68 2hc4B1 LEU 694 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 2hc4B1 GLN 695 H 0.02 0.20 -1.25 -0.55 8.47 6.89 2hc4B1 GLN 695 HA 0.02 0.09 0.17 -0.75 4.36 3.89