============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 2 0.900 90.613 -38.960 24.800 -99.200 -91.000 TRP 3 1.040 84.452 -39.790 19.880 -99.200 -91.000 TRP6 3 1.020 84.878 -39.355 17.609 -99.200 -91.000 HIS 9 0.900 90.851 -34.682 15.822 -99.200 -91.000 TRP 10 1.040 89.493 -41.610 16.787 -99.200 -91.000 TRP6 10 1.020 89.643 -43.120 18.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1osgK1 CYS 23 HA 0.25 0.03 0.31 -0.75 4.58 4.41 1osgK1 CYS 23 HB2 0.28 -0.03 -0.11 -0.04 2.97 3.08 1osgK1 CYS 23 HB3 0.44 -0.06 -0.10 -0.04 2.97 3.21 1osgK1 HIS 24 H 0.35 0.40 0.22 -0.55 8.41 8.83 1osgK1 HIS 24 HA 0.27 0.04 0.22 -0.75 4.63 4.41 1osgK1 HIS 24 HB2 0.03 -0.08 0.18 -0.04 3.26 3.36 1osgK1 HIS 24 HB3 0.09 0.29 0.12 -0.04 3.20 3.65 1osgK1 HIS 24 HD2 -0.04 0.06 -0.12 -0.04 6.97 6.82 1osgK1 HIS 24 HE1 -0.03 -0.04 -0.08 -0.04 7.75 7.56 1osgK1 TRP 25 H -0.14 0.19 0.12 -0.55 7.97 7.59 1osgK1 TRP 25 HA -1.14 0.10 0.65 -0.75 4.62 3.48 1osgK1 TRP 25 HB2 -1.19 0.02 0.00 -0.04 3.23 2.01 1osgK1 TRP 25 HB3 -0.45 0.00 0.13 -0.04 3.23 2.87 1osgK1 TRP 25 HD1 -0.20 -0.04 -0.19 -0.04 7.22 6.75 1osgK1 TRP 25 HE1 -0.13 0.02 -0.14 -0.04 10.20 9.91 1osgK1 TRP 25 HE3 -1.70 -0.03 -0.18 -0.04 7.59 5.63 1osgK1 TRP 25 HZ2 -0.08 0.04 -0.08 -0.04 7.44 7.27 1osgK1 TRP 25 HZ3 -0.09 -0.01 -0.16 -0.04 7.13 6.84 1osgK1 TRP 25 HH2 -0.03 0.14 -0.20 -0.04 7.19 7.07 1osgK1 ASP 26 H -1.11 0.49 0.26 -0.55 8.40 7.49 1osgK1 ASP 26 HA -0.41 0.09 0.65 -0.75 4.63 4.20 1osgK1 ASP 26 HB2 -0.49 0.08 0.12 -0.04 2.71 2.38 1osgK1 ASP 26 HB3 -0.55 0.08 0.23 -0.04 2.70 2.42 1osgK1 LEU 27 H -0.21 0.20 0.19 -0.55 8.37 8.01 1osgK1 LEU 27 HA -0.20 0.11 0.23 -0.75 4.35 3.74 1osgK1 LEU 27 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.63 1osgK1 LEU 27 HB3 0.02 0.05 0.04 -0.04 1.64 1.71 1osgK1 LEU 27 HG 0.04 0.05 0.08 -0.04 1.64 1.77 1osgK1 LEU 27 HD13 0.05 0.01 0.03 -0.04 0.93 0.97 1osgK1 LEU 27 HD23 0.30 0.00 -0.04 -0.04 0.89 1.11 1osgK1 LEU 28 H -0.16 0.01 -0.09 -0.55 8.37 7.59 1osgK1 LEU 28 HA -0.07 0.15 0.57 -0.75 4.35 4.25 1osgK1 LEU 28 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 1osgK1 LEU 28 HB3 -0.10 -0.10 0.12 -0.04 1.64 1.52 1osgK1 LEU 28 HG -0.06 0.05 -0.22 -0.04 1.64 1.37 1osgK1 LEU 28 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1osgK1 LEU 28 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 1osgK1 VAL 29 H -0.20 0.00 -0.09 -0.55 8.24 7.40 1osgK1 VAL 29 HA -0.11 0.18 0.43 -0.75 4.13 3.88 1osgK1 VAL 29 HB -0.11 0.05 0.08 -0.04 2.12 2.10 1osgK1 VAL 29 HG13 -0.08 -0.01 -0.02 -0.04 0.97 0.81 1osgK1 VAL 29 HG23 -0.13 -0.03 -0.12 -0.04 0.95 0.63 1osgK1 ARG 30 H -0.38 0.11 -0.61 -0.55 8.46 7.02 1osgK1 ARG 30 HA -0.62 0.01 0.25 -0.75 4.34 3.22 1osgK1 ARG 30 HB2 -0.05 0.04 -0.42 -0.04 1.90 1.43 1osgK1 ARG 30 HB3 0.06 -0.04 0.24 -0.04 1.80 2.02 1osgK1 ARG 30 HG2 0.16 -0.05 0.02 -0.04 1.67 1.75 1osgK1 ARG 30 HG3 0.29 -0.04 0.03 -0.04 1.67 1.91 1osgK1 ARG 30 HD2 0.03 0.23 0.03 -0.04 3.22 3.47 1osgK1 ARG 30 HD3 -0.00 0.06 -0.06 -0.04 3.22 3.17 1osgK1 HIS 31 H -1.24 0.25 0.01 -0.55 8.41 6.88 1osgK1 HIS 31 HA -0.22 0.07 0.67 -0.75 4.63 4.39 1osgK1 HIS 31 HB2 -0.12 0.20 -0.19 -0.04 3.26 3.11 1osgK1 HIS 31 HB3 -0.25 -0.00 -0.40 -0.04 3.20 2.51 1osgK1 HIS 31 HD2 0.08 -0.01 0.06 -0.04 6.97 7.06 1osgK1 HIS 31 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.60 1osgK1 TRP 32 H -0.20 0.18 0.13 -0.55 7.97 7.52 1osgK1 TRP 32 HA -0.22 0.11 0.56 -0.75 4.62 4.32 1osgK1 TRP 32 HB2 -0.14 -0.00 0.16 -0.04 3.23 3.20 1osgK1 TRP 32 HB3 -0.09 0.03 -0.07 -0.04 3.23 3.06 1osgK1 TRP 32 HD1 0.24 0.01 0.01 -0.04 7.22 7.43 1osgK1 TRP 32 HE1 0.13 0.02 -0.06 -0.04 10.20 10.25 1osgK1 TRP 32 HE3 0.03 0.03 -0.17 -0.04 7.59 7.44 1osgK1 TRP 32 HZ2 -0.00 0.01 -0.07 -0.04 7.44 7.34 1osgK1 TRP 32 HZ3 0.10 0.07 -0.25 -0.04 7.13 7.01 1osgK1 TRP 32 HH2 0.06 0.02 -0.08 -0.04 7.19 7.15 1osgK1 VAL 33 H -0.29 0.56 0.41 -0.55 8.24 8.37 1osgK1 VAL 33 HA -0.06 0.13 0.83 -0.75 4.13 4.27 1osgK1 VAL 33 HB -0.34 0.02 0.16 -0.04 2.12 1.92 1osgK1 VAL 33 HG13 0.10 -0.01 -0.16 -0.04 0.97 0.87 1osgK1 VAL 33 HG23 -0.14 0.02 -0.07 -0.04 0.95 0.72 1osgK1 CYS 34 H 0.06 0.22 0.07 -0.55 8.50 8.30 1osgK1 CYS 34 HA 0.14 0.25 0.62 -0.75 4.58 4.84 1osgK1 CYS 34 HB2 0.06 -0.00 0.07 -0.04 2.97 3.06 1osgK1 CYS 34 HB3 0.06 0.05 0.06 -0.04 2.97 3.09