============================================================================= 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 0.900 100.816 17.922 -1.448 -99.200 -91.000 TRP 3 1.040 95.314 10.269 -1.994 -99.200 -91.000 TRP6 3 1.020 95.804 8.499 -3.483 -99.200 -91.000 HIS 9 0.900 97.209 9.955 -10.573 -99.200 -91.000 TRP 10 1.040 100.607 8.017 -3.714 -99.200 -91.000 TRP6 10 1.020 101.016 9.143 -1.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1osgG1 CYS 23 HA 0.10 0.01 0.31 -0.75 4.58 4.24 1osgG1 CYS 23 HB2 0.10 -0.06 -0.04 -0.04 2.97 2.93 1osgG1 CYS 23 HB3 0.40 0.03 -0.11 -0.04 2.97 3.25 1osgG1 HIS 24 H 0.26 0.31 0.23 -0.55 8.41 8.67 1osgG1 HIS 24 HA 0.26 0.18 0.89 -0.75 4.63 5.20 1osgG1 HIS 24 HB2 0.08 -0.05 0.08 -0.04 3.26 3.33 1osgG1 HIS 24 HB3 0.03 0.08 -0.12 -0.04 3.20 3.15 1osgG1 HIS 24 HD2 0.13 0.12 -0.04 -0.04 6.97 7.13 1osgG1 HIS 24 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 1osgG1 TRP 25 H 0.13 0.18 0.14 -0.55 7.97 7.88 1osgG1 TRP 25 HA -0.80 0.14 0.78 -0.75 4.62 3.99 1osgG1 TRP 25 HB2 -1.19 0.04 0.04 -0.04 3.23 2.08 1osgG1 TRP 25 HB3 -0.39 -0.01 0.11 -0.04 3.23 2.90 1osgG1 TRP 25 HD1 -0.22 -0.04 -0.20 -0.04 7.22 6.72 1osgG1 TRP 25 HE1 -0.17 0.02 -0.15 -0.04 10.20 9.87 1osgG1 TRP 25 HE3 -2.43 -0.01 -0.20 -0.04 7.59 4.91 1osgG1 TRP 25 HZ2 -0.12 0.04 -0.10 -0.04 7.44 7.22 1osgG1 TRP 25 HZ3 -0.29 -0.04 -0.17 -0.04 7.13 6.59 1osgG1 TRP 25 HH2 -0.05 0.16 -0.16 -0.04 7.19 7.10 1osgG1 ASP 26 H -1.10 0.63 0.19 -0.55 8.40 7.57 1osgG1 ASP 26 HA -0.30 0.13 0.68 -0.75 4.63 4.38 1osgG1 ASP 26 HB2 -0.26 0.07 0.02 -0.04 2.71 2.51 1osgG1 ASP 26 HB3 -0.59 0.02 0.23 -0.04 2.70 2.32 1osgG1 LEU 27 H -0.24 0.25 0.16 -0.55 8.37 7.99 1osgG1 LEU 27 HA -0.24 0.10 0.07 -0.75 4.35 3.53 1osgG1 LEU 27 HB2 -0.08 -0.01 0.05 -0.04 1.64 1.56 1osgG1 LEU 27 HB3 -0.02 0.05 0.13 -0.04 1.64 1.76 1osgG1 LEU 27 HG 0.09 0.01 -0.03 -0.04 1.64 1.66 1osgG1 LEU 27 HD13 -0.05 0.00 0.07 -0.04 0.93 0.91 1osgG1 LEU 27 HD23 0.06 0.01 0.01 -0.04 0.89 0.94 1osgG1 LEU 28 H -0.27 -0.07 -0.58 -0.55 8.37 6.90 1osgG1 LEU 28 HA -0.11 0.22 0.74 -0.75 4.35 4.44 1osgG1 LEU 28 HB2 -0.11 -0.00 -0.01 -0.04 1.64 1.48 1osgG1 LEU 28 HB3 -0.16 -0.11 0.08 -0.04 1.64 1.41 1osgG1 LEU 28 HG -0.11 0.04 -0.23 -0.04 1.64 1.31 1osgG1 LEU 28 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 1osgG1 LEU 28 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1osgG1 VAL 29 H -0.31 0.00 0.06 -0.55 8.24 7.44 1osgG1 VAL 29 HA -0.21 0.17 0.63 -0.75 4.13 3.97 1osgG1 VAL 29 HB -0.45 0.05 0.05 -0.04 2.12 1.73 1osgG1 VAL 29 HG13 -0.21 -0.01 0.01 -0.04 0.97 0.72 1osgG1 VAL 29 HG23 -0.84 -0.06 -0.09 -0.04 0.95 -0.08 1osgG1 ARG 30 H -0.54 0.30 -0.12 -0.55 8.46 7.55 1osgG1 ARG 30 HA -0.82 0.03 0.23 -0.75 4.34 3.03 1osgG1 ARG 30 HB2 -0.08 0.22 -0.19 -0.04 1.90 1.80 1osgG1 ARG 30 HB3 0.11 -0.06 0.19 -0.04 1.80 2.00 1osgG1 ARG 30 HG2 0.16 -0.06 -0.06 -0.04 1.67 1.68 1osgG1 ARG 30 HG3 -0.09 0.05 -0.35 -0.04 1.67 1.24 1osgG1 ARG 30 HD2 -0.00 0.04 -0.11 -0.04 3.22 3.11 1osgG1 ARG 30 HD3 0.08 -0.05 -0.03 -0.04 3.22 3.17 1osgG1 HIS 31 H -0.96 0.07 -0.06 -0.55 8.41 6.92 1osgG1 HIS 31 HA -0.45 0.13 0.16 -0.75 4.63 3.72 1osgG1 HIS 31 HB2 0.08 -0.08 0.20 -0.04 3.26 3.42 1osgG1 HIS 31 HB3 -0.05 0.19 0.06 -0.04 3.20 3.35 1osgG1 HIS 31 HD2 -0.06 0.14 -0.51 -0.04 6.97 6.49 1osgG1 HIS 31 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 1osgG1 TRP 32 H 0.44 0.17 0.13 -0.55 7.97 8.17 1osgG1 TRP 32 HA 0.15 0.19 0.78 -0.75 4.62 4.99 1osgG1 TRP 32 HB2 0.15 -0.03 0.09 -0.04 3.23 3.39 1osgG1 TRP 32 HB3 0.15 0.07 -0.10 -0.04 3.23 3.31 1osgG1 TRP 32 HD1 0.36 -0.01 -0.01 -0.04 7.22 7.52 1osgG1 TRP 32 HE1 0.12 0.01 -0.06 -0.04 10.20 10.23 1osgG1 TRP 32 HE3 0.22 0.13 -0.45 -0.04 7.59 7.44 1osgG1 TRP 32 HZ2 -0.05 -0.00 -0.06 -0.04 7.44 7.28 1osgG1 TRP 32 HZ3 0.19 0.15 -0.29 -0.04 7.13 7.13 1osgG1 TRP 32 HH2 0.07 0.00 -0.07 -0.04 7.19 7.16 1osgG1 VAL 33 H 0.26 0.62 0.31 -0.55 8.24 8.88 1osgG1 VAL 33 HA 0.15 0.13 0.88 -0.75 4.13 4.54 1osgG1 VAL 33 HB 0.10 -0.02 0.14 -0.04 2.12 2.30 1osgG1 VAL 33 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 1osgG1 VAL 33 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.83 1osgG1 CYS 34 H 0.09 0.24 0.05 -0.55 8.50 8.34 1osgG1 CYS 34 HA 0.06 0.26 0.74 -0.75 4.58 4.88 1osgG1 CYS 34 HB2 0.05 0.01 0.00 -0.04 2.97 2.99 1osgG1 CYS 34 HB3 0.03 0.03 0.04 -0.04 2.97 3.03