============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 4 0.900 9.172 -8.497 -1.443 -99.200 -91.000 TRP 6 1.040 5.739 -12.204 -9.666 -99.200 -91.000 TRP6 6 1.020 3.810 -10.862 -9.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA12 VAL 1 HA 0.01 -0.08 0.20 -0.75 4.13 3.51 2p5hA12 VAL 1 HB 0.01 -0.03 -0.09 -0.04 2.12 1.97 2p5hA12 VAL 1 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2p5hA12 VAL 1 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2p5hA12 ASP 2 H 0.02 0.13 0.00 -0.55 8.40 8.01 2p5hA12 ASP 2 HA 0.04 0.23 0.82 -0.75 4.63 4.96 2p5hA12 ASP 2 HB2 0.03 -0.01 0.22 -0.04 2.71 2.91 2p5hA12 ASP 2 HB3 0.05 0.01 0.12 -0.04 2.70 2.84 2p5hA12 ILE 3 H 0.04 0.39 -0.32 -0.55 8.25 7.80 2p5hA12 ILE 3 HA 0.02 0.20 0.84 -0.75 4.18 4.49 2p5hA12 ILE 3 HB -0.02 0.00 0.17 -0.04 1.89 2.01 2p5hA12 ILE 3 HG12 0.01 -0.03 -0.18 -0.04 1.49 1.26 2p5hA12 ILE 3 HG13 0.02 0.06 -0.15 -0.04 1.21 1.09 2p5hA12 ILE 3 HG23 0.00 0.01 -0.19 -0.04 0.93 0.72 2p5hA12 ILE 3 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 2p5hA12 HIS 4 H 0.10 0.17 -0.21 -0.55 8.41 7.92 2p5hA12 HIS 4 HA -0.00 0.03 0.59 -0.75 4.63 4.50 2p5hA12 HIS 4 HB2 -0.03 -0.01 -0.30 -0.04 3.26 2.88 2p5hA12 HIS 4 HB3 -0.05 0.04 0.05 -0.04 3.20 3.19 2p5hA12 HIS 4 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 2p5hA12 HIS 4 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.62 2p5hA12 VAL 5 H 0.28 0.09 0.04 -0.55 8.24 8.11 2p5hA12 VAL 5 HA 0.16 0.07 0.38 -0.75 4.13 3.98 2p5hA12 VAL 5 HB 0.15 -0.11 0.18 -0.04 2.12 2.31 2p5hA12 VAL 5 HG13 0.10 -0.00 0.01 -0.04 0.97 1.04 2p5hA12 VAL 5 HG23 0.16 0.07 -0.10 -0.04 0.95 1.05 2p5hA12 TRP 6 H 0.30 0.08 0.13 -0.55 7.97 7.93 2p5hA12 TRP 6 HA -0.05 0.16 0.62 -0.75 4.62 4.59 2p5hA12 TRP 6 HB2 -0.01 0.03 0.14 -0.04 3.23 3.35 2p5hA12 TRP 6 HB3 -0.01 -0.04 0.02 -0.04 3.23 3.16 2p5hA12 TRP 6 HD1 -0.02 -0.37 0.06 -0.04 7.22 6.85 2p5hA12 TRP 6 HE1 -0.02 0.08 0.04 -0.04 10.20 10.26 2p5hA12 TRP 6 HE3 -0.01 -0.01 -0.01 -0.04 7.59 7.52 2p5hA12 TRP 6 HZ2 -0.01 0.00 0.02 -0.04 7.44 7.41 2p5hA12 TRP 6 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.10 2p5hA12 TRP 6 HH2 -0.01 0.01 0.01 -0.04 7.19 7.15 2p5hA12 ASP 7 H -0.38 0.16 0.16 -0.55 8.40 7.80 2p5hA12 ASP 7 HA -0.05 0.11 0.33 -0.75 4.63 4.26 2p5hA12 ASP 7 HB2 -0.01 0.04 -0.02 -0.04 2.71 2.68 2p5hA12 ASP 7 HB3 -0.15 0.06 0.11 -0.04 2.70 2.67 2p5hA12 GLY 8 H 0.43 -0.05 -0.35 -0.55 8.43 7.91 2p5hA12 GLY 8 HA2 0.15 0.01 0.18 -0.51 4.01 3.84 2p5hA12 GLY 8 HA3 0.10 0.24 0.83 -0.51 4.01 4.67 2p5hA12 VAL 9 H 0.32 -0.02 -0.05 -0.55 8.24 7.93 2p5hA12 VAL 9 HA 0.07 0.30 0.71 -0.75 4.13 4.47 2p5hA12 VAL 9 HB 0.13 -0.03 0.01 -0.04 2.12 2.18 2p5hA12 VAL 9 HG13 0.06 0.01 0.02 -0.04 0.97 1.02 2p5hA12 VAL 9 HG23 0.06 0.05 -0.28 -0.04 0.95 0.73