============================================================================= 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 97.013 -3.299 39.385 -99.200 -91.000 TRP 3 1.040 88.242 -6.285 40.978 -99.200 -91.000 TRP6 3 1.020 87.732 -8.427 41.841 -99.200 -91.000 HIS 9 0.900 90.557 -14.810 38.616 -99.200 -91.000 TRP 10 1.040 91.671 -9.705 44.652 -99.200 -91.000 TRP6 10 1.020 92.497 -7.521 45.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1osgJ1 CYS 23 HA 0.25 0.14 0.35 -0.75 4.58 4.57 1osgJ1 CYS 23 HB2 0.11 -0.03 0.07 -0.04 2.97 3.09 1osgJ1 CYS 23 HB3 0.13 -0.03 0.15 -0.04 2.97 3.18 1osgJ1 HIS 24 H 0.38 0.32 0.26 -0.55 8.41 8.82 1osgJ1 HIS 24 HA 0.28 0.13 0.67 -0.75 4.63 4.96 1osgJ1 HIS 24 HB2 0.05 -0.04 0.07 -0.04 3.26 3.29 1osgJ1 HIS 24 HB3 0.04 0.13 0.12 -0.04 3.20 3.45 1osgJ1 HIS 24 HD2 0.10 0.15 -0.11 -0.04 6.97 7.07 1osgJ1 HIS 24 HE1 0.04 -0.03 0.01 -0.04 7.75 7.73 1osgJ1 TRP 25 H 0.05 0.15 0.17 -0.55 7.97 7.79 1osgJ1 TRP 25 HA -0.82 0.09 0.66 -0.75 4.62 3.80 1osgJ1 TRP 25 HB2 -1.22 0.05 0.06 -0.04 3.23 2.09 1osgJ1 TRP 25 HB3 -0.40 -0.01 0.08 -0.04 3.23 2.87 1osgJ1 TRP 25 HD1 -0.20 -0.03 -0.19 -0.04 7.22 6.76 1osgJ1 TRP 25 HE1 -0.14 0.03 -0.12 -0.04 10.20 9.93 1osgJ1 TRP 25 HE3 -2.01 0.02 -0.09 -0.04 7.59 5.47 1osgJ1 TRP 25 HZ2 -0.10 0.05 -0.06 -0.04 7.44 7.29 1osgJ1 TRP 25 HZ3 -0.17 -0.02 -0.12 -0.04 7.13 6.78 1osgJ1 TRP 25 HH2 -0.03 0.17 -0.18 -0.04 7.19 7.11 1osgJ1 ASP 26 H -1.17 0.28 -0.04 -0.55 8.40 6.93 1osgJ1 ASP 26 HA -0.33 0.16 0.83 -0.75 4.63 4.54 1osgJ1 ASP 26 HB2 -0.30 0.10 -0.01 -0.04 2.71 2.45 1osgJ1 ASP 26 HB3 -0.58 0.04 0.21 -0.04 2.70 2.33 1osgJ1 LEU 27 H -0.25 0.24 0.08 -0.55 8.37 7.88 1osgJ1 LEU 27 HA -0.28 0.11 0.19 -0.75 4.35 3.61 1osgJ1 LEU 27 HB2 -0.05 0.00 0.03 -0.04 1.64 1.58 1osgJ1 LEU 27 HB3 0.03 0.06 0.07 -0.04 1.64 1.77 1osgJ1 LEU 27 HG 0.08 -0.05 -0.06 -0.04 1.64 1.56 1osgJ1 LEU 27 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1osgJ1 LEU 27 HD23 0.27 0.01 -0.03 -0.04 0.89 1.11 1osgJ1 LEU 28 H -0.25 -0.04 -0.30 -0.55 8.37 7.24 1osgJ1 LEU 28 HA -0.11 0.19 0.60 -0.75 4.35 4.27 1osgJ1 LEU 28 HB2 -0.11 -0.01 0.05 -0.04 1.64 1.53 1osgJ1 LEU 28 HB3 -0.16 -0.10 0.09 -0.04 1.64 1.43 1osgJ1 LEU 28 HG -0.10 0.05 -0.23 -0.04 1.64 1.31 1osgJ1 LEU 28 HD13 -0.06 0.01 0.01 -0.04 0.93 0.86 1osgJ1 LEU 28 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.75 1osgJ1 VAL 29 H -0.31 0.00 -0.01 -0.55 8.24 7.37 1osgJ1 VAL 29 HA -0.19 0.15 0.54 -0.75 4.13 3.88 1osgJ1 VAL 29 HB -0.42 0.05 0.04 -0.04 2.12 1.75 1osgJ1 VAL 29 HG13 -0.22 -0.01 0.01 -0.04 0.97 0.70 1osgJ1 VAL 29 HG23 -0.71 -0.05 -0.06 -0.04 0.95 0.08 1osgJ1 ARG 30 H -0.55 0.18 -0.33 -0.55 8.46 7.22 1osgJ1 ARG 30 HA -0.87 0.02 0.24 -0.75 4.34 2.98 1osgJ1 ARG 30 HB2 -0.06 0.15 -0.35 -0.04 1.90 1.59 1osgJ1 ARG 30 HB3 0.09 -0.04 0.26 -0.04 1.80 2.06 1osgJ1 ARG 30 HG2 0.38 -0.07 0.01 -0.04 1.67 1.95 1osgJ1 ARG 30 HG3 0.01 0.11 -0.07 -0.04 1.67 1.67 1osgJ1 ARG 30 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 1osgJ1 ARG 30 HD3 0.12 -0.06 0.00 -0.04 3.22 3.24 1osgJ1 HIS 31 H -0.92 0.16 -0.02 -0.55 8.41 7.08 1osgJ1 HIS 31 HA -0.16 0.04 0.18 -0.75 4.63 3.94 1osgJ1 HIS 31 HB2 0.12 -0.06 0.16 -0.04 3.26 3.44 1osgJ1 HIS 31 HB3 -0.02 0.27 0.06 -0.04 3.20 3.47 1osgJ1 HIS 31 HD2 -0.04 0.10 -0.13 -0.04 6.97 6.86 1osgJ1 HIS 31 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 1osgJ1 TRP 32 H 0.60 0.13 0.11 -0.55 7.97 8.25 1osgJ1 TRP 32 HA 0.16 0.13 0.44 -0.75 4.62 4.59 1osgJ1 TRP 32 HB2 0.17 -0.04 0.08 -0.04 3.23 3.40 1osgJ1 TRP 32 HB3 0.16 0.10 -0.11 -0.04 3.23 3.34 1osgJ1 TRP 32 HD1 0.35 -0.02 0.04 -0.04 7.22 7.56 1osgJ1 TRP 32 HE1 0.09 0.01 -0.03 -0.04 10.20 10.23 1osgJ1 TRP 32 HE3 0.18 0.20 -0.47 -0.04 7.59 7.45 1osgJ1 TRP 32 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.27 1osgJ1 TRP 32 HZ3 0.07 0.12 -0.06 -0.04 7.13 7.22 1osgJ1 TRP 32 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 1osgJ1 VAL 33 H 0.24 0.63 0.26 -0.55 8.24 8.82 1osgJ1 VAL 33 HA 0.16 0.12 0.84 -0.75 4.13 4.50 1osgJ1 VAL 33 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 1osgJ1 VAL 33 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1osgJ1 VAL 33 HG23 -0.08 0.05 -0.11 -0.04 0.95 0.77 1osgJ1 CYS 34 H 0.11 0.17 0.04 -0.55 8.50 8.27 1osgJ1 CYS 34 HA 0.13 0.29 0.54 -0.75 4.58 4.79 1osgJ1 CYS 34 HB2 0.08 -0.02 0.06 -0.04 2.97 3.05 1osgJ1 CYS 34 HB3 0.10 0.12 0.10 -0.04 2.97 3.26