============================================================================= 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 94.448 6.872 -38.999 -99.200 -91.000 TRP 3 1.040 88.092 10.281 -41.225 -99.200 -91.000 TRP6 3 1.020 87.737 12.481 -42.016 -99.200 -91.000 HIS 9 0.900 88.188 19.071 -39.782 -99.200 -91.000 TRP 10 1.040 91.736 13.549 -44.528 -99.200 -91.000 TRP6 10 1.020 92.391 11.273 -44.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1osgH1 CYS 23 HA 0.17 0.04 0.29 -0.75 4.58 4.33 1osgH1 CYS 23 HB2 0.03 -0.02 -0.10 -0.04 2.97 2.84 1osgH1 CYS 23 HB3 0.27 -0.07 -0.12 -0.04 2.97 3.01 1osgH1 HIS 24 H 0.45 0.41 0.24 -0.55 8.41 8.96 1osgH1 HIS 24 HA 0.47 0.11 0.78 -0.75 4.63 5.23 1osgH1 HIS 24 HB2 0.15 0.06 -0.28 -0.04 3.26 3.16 1osgH1 HIS 24 HB3 0.12 -0.04 -0.05 -0.04 3.20 3.19 1osgH1 HIS 24 HD2 0.16 0.08 0.10 -0.04 6.97 7.26 1osgH1 HIS 24 HE1 0.05 -0.04 0.04 -0.04 7.75 7.75 1osgH1 TRP 25 H -0.31 0.17 0.15 -0.55 7.97 7.44 1osgH1 TRP 25 HA -0.78 0.16 0.82 -0.75 4.62 4.06 1osgH1 TRP 25 HB2 -1.77 0.01 0.06 -0.04 3.23 1.49 1osgH1 TRP 25 HB3 -0.65 -0.01 0.15 -0.04 3.23 2.68 1osgH1 TRP 25 HD1 -0.30 -0.04 -0.15 -0.04 7.22 6.68 1osgH1 TRP 25 HE1 -0.22 0.03 -0.12 -0.04 10.20 9.85 1osgH1 TRP 25 HE3 -2.54 -0.05 -0.23 -0.04 7.59 4.72 1osgH1 TRP 25 HZ2 -0.22 0.04 -0.11 -0.04 7.44 7.11 1osgH1 TRP 25 HZ3 -0.45 -0.05 -0.27 -0.04 7.13 6.32 1osgH1 TRP 25 HH2 -0.25 0.11 -0.24 -0.04 7.19 6.76 1osgH1 ASP 26 H -0.81 0.53 0.28 -0.55 8.40 7.86 1osgH1 ASP 26 HA -0.21 0.10 0.62 -0.75 4.63 4.39 1osgH1 ASP 26 HB2 -0.21 0.12 0.06 -0.04 2.71 2.64 1osgH1 ASP 26 HB3 -0.43 -0.09 0.18 -0.04 2.70 2.32 1osgH1 LEU 27 H -0.19 0.26 0.19 -0.55 8.37 8.09 1osgH1 LEU 27 HA -0.24 0.09 0.18 -0.75 4.35 3.62 1osgH1 LEU 27 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.60 1osgH1 LEU 27 HB3 -0.01 0.04 0.10 -0.04 1.64 1.73 1osgH1 LEU 27 HG 0.01 0.06 0.12 -0.04 1.64 1.78 1osgH1 LEU 27 HD13 0.04 0.00 0.03 -0.04 0.93 0.96 1osgH1 LEU 27 HD23 0.19 -0.00 -0.01 -0.04 0.89 1.02 1osgH1 LEU 28 H -0.20 -0.07 -0.53 -0.55 8.37 7.03 1osgH1 LEU 28 HA -0.09 0.20 0.64 -0.75 4.35 4.35 1osgH1 LEU 28 HB2 -0.07 -0.00 0.02 -0.04 1.64 1.55 1osgH1 LEU 28 HB3 -0.10 -0.10 0.09 -0.04 1.64 1.50 1osgH1 LEU 28 HG -0.06 0.04 -0.22 -0.04 1.64 1.36 1osgH1 LEU 28 HD13 -0.04 0.01 0.00 -0.04 0.93 0.87 1osgH1 LEU 28 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 1osgH1 VAL 29 H -0.18 0.01 0.01 -0.55 8.24 7.53 1osgH1 VAL 29 HA -0.08 0.16 0.51 -0.75 4.13 3.96 1osgH1 VAL 29 HB -0.02 0.05 0.06 -0.04 2.12 2.17 1osgH1 VAL 29 HG13 -0.06 -0.01 -0.00 -0.04 0.97 0.86 1osgH1 VAL 29 HG23 -0.17 -0.04 -0.10 -0.04 0.95 0.61 1osgH1 ARG 30 H -0.43 0.18 -0.53 -0.55 8.46 7.13 1osgH1 ARG 30 HA -1.04 0.03 0.24 -0.75 4.34 2.82 1osgH1 ARG 30 HB2 -0.17 0.08 -0.29 -0.04 1.90 1.47 1osgH1 ARG 30 HB3 -0.10 -0.05 0.14 -0.04 1.80 1.75 1osgH1 ARG 30 HG2 0.09 -0.06 -0.03 -0.04 1.67 1.63 1osgH1 ARG 30 HG3 -0.14 0.14 -0.17 -0.04 1.67 1.46 1osgH1 ARG 30 HD2 -0.01 0.04 -0.00 -0.04 3.22 3.21 1osgH1 ARG 30 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.10 1osgH1 HIS 31 H -1.11 0.20 0.06 -0.55 8.41 7.01 1osgH1 HIS 31 HA -0.19 0.12 0.51 -0.75 4.63 4.31 1osgH1 HIS 31 HB2 -0.23 -0.07 -0.23 -0.04 3.26 2.69 1osgH1 HIS 31 HB3 -0.07 0.04 0.06 -0.04 3.20 3.19 1osgH1 HIS 31 HD2 -0.09 0.12 -0.08 -0.04 6.97 6.88 1osgH1 HIS 31 HE1 0.06 -0.06 0.05 -0.04 7.75 7.76 1osgH1 TRP 32 H 0.41 0.17 0.14 -0.55 7.97 8.15 1osgH1 TRP 32 HA 0.15 0.16 0.96 -0.75 4.62 5.14 1osgH1 TRP 32 HB2 0.17 -0.01 0.09 -0.04 3.23 3.44 1osgH1 TRP 32 HB3 0.14 0.03 -0.08 -0.04 3.23 3.28 1osgH1 TRP 32 HD1 0.30 0.00 -0.05 -0.04 7.22 7.44 1osgH1 TRP 32 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.10 1osgH1 TRP 32 HE3 0.18 0.02 -0.39 -0.04 7.59 7.35 1osgH1 TRP 32 HZ2 -0.15 0.01 -0.06 -0.04 7.44 7.20 1osgH1 TRP 32 HZ3 0.09 0.01 -0.14 -0.04 7.13 7.05 1osgH1 TRP 32 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.11 1osgH1 VAL 33 H 0.33 0.67 0.31 -0.55 8.24 9.00 1osgH1 VAL 33 HA 0.11 0.14 0.92 -0.75 4.13 4.54 1osgH1 VAL 33 HB 0.10 0.06 0.13 -0.04 2.12 2.36 1osgH1 VAL 33 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.82 1osgH1 VAL 33 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.71 1osgH1 CYS 34 H 0.09 0.20 0.06 -0.55 8.50 8.30 1osgH1 CYS 34 HA 0.11 0.26 0.66 -0.75 4.58 4.85 1osgH1 CYS 34 HB2 0.06 0.01 0.05 -0.04 2.97 3.05 1osgH1 CYS 34 HB3 0.05 0.06 0.04 -0.04 2.97 3.08