============================================================================= 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 0.900 100.759 -12.840 3.581 -99.200 -91.000 TRP 3 1.040 95.661 -6.298 2.180 -99.200 -91.000 TRP6 3 1.020 95.781 -4.623 3.843 -99.200 -91.000 HIS 9 0.900 96.775 -4.587 10.945 -99.200 -91.000 TRP 10 1.040 100.857 -4.118 3.576 -99.200 -91.000 TRP6 10 1.020 101.070 -5.178 1.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1osgL1 CYS 23 HA 0.22 0.04 0.29 -0.75 4.58 4.38 1osgL1 CYS 23 HB2 0.07 -0.05 -0.05 -0.04 2.97 2.91 1osgL1 CYS 23 HB3 0.36 -0.01 -0.12 -0.04 2.97 3.16 1osgL1 HIS 24 H 0.66 0.45 0.28 -0.55 8.41 9.26 1osgL1 HIS 24 HA 0.49 0.17 0.73 -0.75 4.63 5.27 1osgL1 HIS 24 HB2 0.14 -0.03 0.12 -0.04 3.26 3.46 1osgL1 HIS 24 HB3 0.15 0.08 -0.06 -0.04 3.20 3.33 1osgL1 HIS 24 HD2 0.03 0.01 -0.07 -0.04 6.97 6.90 1osgL1 HIS 24 HE1 0.02 -0.06 -0.06 -0.04 7.75 7.61 1osgL1 TRP 25 H 0.08 0.19 0.14 -0.55 7.97 7.83 1osgL1 TRP 25 HA -0.75 0.17 0.90 -0.75 4.62 4.19 1osgL1 TRP 25 HB2 -2.34 0.02 -0.00 -0.04 3.23 0.87 1osgL1 TRP 25 HB3 -0.67 -0.01 0.16 -0.04 3.23 2.66 1osgL1 TRP 25 HD1 -0.29 -0.04 -0.11 -0.04 7.22 6.74 1osgL1 TRP 25 HE1 -0.21 -0.00 -0.13 -0.04 10.20 9.81 1osgL1 TRP 25 HE3 -1.80 -0.05 -0.40 -0.04 7.59 5.29 1osgL1 TRP 25 HZ2 -0.18 0.01 -0.08 -0.04 7.44 7.15 1osgL1 TRP 25 HZ3 -0.19 -0.03 -0.32 -0.04 7.13 6.55 1osgL1 TRP 25 HH2 -0.16 0.13 -0.14 -0.04 7.19 6.98 1osgL1 ASP 26 H -0.83 0.54 0.31 -0.55 8.40 7.88 1osgL1 ASP 26 HA -0.50 0.08 0.55 -0.75 4.63 4.01 1osgL1 ASP 26 HB2 -0.43 0.10 0.08 -0.04 2.71 2.42 1osgL1 ASP 26 HB3 -0.54 -0.10 0.18 -0.04 2.70 2.21 1osgL1 LEU 27 H -0.31 0.21 0.21 -0.55 8.37 7.93 1osgL1 LEU 27 HA -0.42 0.16 0.22 -0.75 4.35 3.56 1osgL1 LEU 27 HB2 -0.08 0.03 0.13 -0.04 1.64 1.69 1osgL1 LEU 27 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 1osgL1 LEU 27 HG -0.08 -0.03 0.09 -0.04 1.64 1.58 1osgL1 LEU 27 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 1osgL1 LEU 27 HD23 -0.07 -0.05 0.16 -0.04 0.89 0.89 1osgL1 LEU 28 H -0.32 -0.12 -0.49 -0.55 8.37 6.89 1osgL1 LEU 28 HA -0.13 0.24 0.80 -0.75 4.35 4.51 1osgL1 LEU 28 HB2 -0.11 0.01 -0.03 -0.04 1.64 1.47 1osgL1 LEU 28 HB3 -0.15 -0.11 0.07 -0.04 1.64 1.41 1osgL1 LEU 28 HG -0.09 0.04 -0.22 -0.04 1.64 1.33 1osgL1 LEU 28 HD13 -0.06 0.02 0.02 -0.04 0.93 0.86 1osgL1 LEU 28 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75 1osgL1 VAL 29 H -0.29 -0.05 0.02 -0.55 8.24 7.36 1osgL1 VAL 29 HA -0.18 0.24 0.71 -0.75 4.13 4.14 1osgL1 VAL 29 HB -0.04 0.07 0.07 -0.04 2.12 2.17 1osgL1 VAL 29 HG13 -0.08 -0.00 -0.04 -0.04 0.97 0.80 1osgL1 VAL 29 HG23 -0.19 -0.05 -0.08 -0.04 0.95 0.59 1osgL1 ARG 30 H -0.60 0.12 -0.16 -0.55 8.46 7.27 1osgL1 ARG 30 HA -1.42 0.11 0.30 -0.75 4.34 2.58 1osgL1 ARG 30 HB2 -0.29 0.12 -0.09 -0.04 1.90 1.60 1osgL1 ARG 30 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.80 1osgL1 ARG 30 HG2 -0.27 -0.05 -0.33 -0.04 1.67 0.98 1osgL1 ARG 30 HG3 -0.14 0.06 -0.28 -0.04 1.67 1.27 1osgL1 ARG 30 HD2 0.18 -0.03 -0.04 -0.04 3.22 3.29 1osgL1 ARG 30 HD3 0.08 0.00 -0.06 -0.04 3.22 3.20 1osgL1 HIS 31 H -0.82 0.04 -0.06 -0.55 8.41 7.02 1osgL1 HIS 31 HA -0.03 0.17 0.48 -0.75 4.63 4.49 1osgL1 HIS 31 HB2 -0.17 -0.10 -0.10 -0.04 3.26 2.85 1osgL1 HIS 31 HB3 0.02 0.06 0.14 -0.04 3.20 3.38 1osgL1 HIS 31 HD2 -0.09 -0.11 -0.10 -0.04 6.97 6.63 1osgL1 HIS 31 HE1 0.03 -0.05 0.03 -0.04 7.75 7.72 1osgL1 TRP 32 H 0.50 0.17 0.13 -0.55 7.97 8.21 1osgL1 TRP 32 HA 0.17 0.16 0.85 -0.75 4.62 5.05 1osgL1 TRP 32 HB2 0.16 -0.03 0.08 -0.04 3.23 3.41 1osgL1 TRP 32 HB3 0.15 0.08 -0.07 -0.04 3.23 3.35 1osgL1 TRP 32 HD1 0.29 -0.01 -0.04 -0.04 7.22 7.42 1osgL1 TRP 32 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.08 1osgL1 TRP 32 HE3 0.20 0.05 -0.51 -0.04 7.59 7.29 1osgL1 TRP 32 HZ2 -0.13 0.00 -0.06 -0.04 7.44 7.21 1osgL1 TRP 32 HZ3 0.15 0.07 -0.10 -0.04 7.13 7.22 1osgL1 TRP 32 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 1osgL1 VAL 33 H 0.17 0.88 0.36 -0.55 8.24 9.10 1osgL1 VAL 33 HA 0.12 0.14 0.93 -0.75 4.13 4.56 1osgL1 VAL 33 HB -0.02 0.02 0.10 -0.04 2.12 2.18 1osgL1 VAL 33 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.98 1osgL1 VAL 33 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 1osgL1 CYS 34 H 0.11 0.12 0.04 -0.55 8.50 8.23 1osgL1 CYS 34 HA 0.14 0.27 0.78 -0.75 4.58 5.02 1osgL1 CYS 34 HB2 0.07 0.00 0.03 -0.04 2.97 3.04 1osgL1 CYS 34 HB3 0.07 0.05 0.04 -0.04 2.97 3.09