============================================================================= 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 7.459 -8.950 -1.929 -99.200 -91.000 TRP 6 1.040 8.229 -11.496 -11.534 -99.200 -91.000 TRP6 6 1.020 7.288 -9.608 -12.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA16 VAL 1 HA 0.00 -0.04 0.16 -0.75 4.13 3.50 2p5hA16 VAL 1 HB 0.01 -0.06 -0.02 -0.04 2.12 2.00 2p5hA16 VAL 1 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2p5hA16 VAL 1 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 2p5hA16 ASP 2 H 0.01 0.12 -0.03 -0.55 8.40 7.95 2p5hA16 ASP 2 HA 0.02 0.23 0.90 -0.75 4.63 5.03 2p5hA16 ASP 2 HB2 0.02 0.04 -0.07 -0.04 2.71 2.66 2p5hA16 ASP 2 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 2p5hA16 ILE 3 H 0.02 0.21 -0.12 -0.55 8.25 7.81 2p5hA16 ILE 3 HA 0.03 -0.00 0.38 -0.75 4.18 3.83 2p5hA16 ILE 3 HB 0.02 0.03 -0.03 -0.04 1.89 1.87 2p5hA16 ILE 3 HG12 0.01 0.04 0.05 -0.04 1.49 1.55 2p5hA16 ILE 3 HG13 0.01 -0.03 0.13 -0.04 1.21 1.28 2p5hA16 ILE 3 HG23 0.02 0.01 -0.00 -0.04 0.93 0.91 2p5hA16 ILE 3 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2p5hA16 HIS 4 H 0.09 0.12 0.32 -0.55 8.41 8.40 2p5hA16 HIS 4 HA 0.00 0.11 0.89 -0.75 4.63 4.88 2p5hA16 HIS 4 HB2 -0.03 0.10 0.10 -0.04 3.26 3.40 2p5hA16 HIS 4 HB3 -0.05 0.03 0.07 -0.04 3.20 3.21 2p5hA16 HIS 4 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.90 2p5hA16 HIS 4 HE1 -0.00 0.00 -0.06 -0.04 7.75 7.65 2p5hA16 VAL 5 H -0.33 0.09 0.11 -0.55 8.24 7.56 2p5hA16 VAL 5 HA 0.11 0.07 0.37 -0.75 4.13 3.92 2p5hA16 VAL 5 HB 0.10 -0.12 0.19 -0.04 2.12 2.25 2p5hA16 VAL 5 HG13 -0.05 0.01 0.04 -0.04 0.97 0.93 2p5hA16 VAL 5 HG23 0.02 0.06 -0.08 -0.04 0.95 0.91 2p5hA16 TRP 6 H 0.31 0.08 0.14 -0.55 7.97 7.96 2p5hA16 TRP 6 HA 0.05 0.15 0.62 -0.75 4.62 4.69 2p5hA16 TRP 6 HB2 0.02 0.03 0.14 -0.04 3.23 3.38 2p5hA16 TRP 6 HB3 0.02 -0.04 0.02 -0.04 3.23 3.19 2p5hA16 TRP 6 HD1 0.01 -0.33 0.05 -0.04 7.22 6.92 2p5hA16 TRP 6 HE1 0.01 0.11 0.03 -0.04 10.20 10.31 2p5hA16 TRP 6 HE3 0.02 -0.01 -0.02 -0.04 7.59 7.54 2p5hA16 TRP 6 HZ2 0.01 0.01 0.02 -0.04 7.44 7.43 2p5hA16 TRP 6 HZ3 0.01 0.01 -0.00 -0.04 7.13 7.11 2p5hA16 TRP 6 HH2 0.01 0.00 0.01 -0.04 7.19 7.17 2p5hA16 ASP 7 H -0.25 0.16 0.17 -0.55 8.40 7.93 2p5hA16 ASP 7 HA 0.05 0.11 0.33 -0.75 4.63 4.37 2p5hA16 ASP 7 HB2 0.01 -0.08 0.10 -0.04 2.71 2.71 2p5hA16 ASP 7 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 2p5hA16 GLY 8 H 0.45 -0.05 -0.35 -0.55 8.43 7.93 2p5hA16 GLY 8 HA2 0.17 0.00 0.19 -0.51 4.01 3.86 2p5hA16 GLY 8 HA3 0.12 0.24 0.79 -0.51 4.01 4.65 2p5hA16 VAL 9 H 0.31 -0.01 -0.07 -0.55 8.24 7.92 2p5hA16 VAL 9 HA 0.08 0.31 0.72 -0.75 4.13 4.49 2p5hA16 VAL 9 HB 0.12 -0.03 0.01 -0.04 2.12 2.18 2p5hA16 VAL 9 HG13 0.06 0.01 0.01 -0.04 0.97 1.02 2p5hA16 VAL 9 HG23 0.07 0.05 -0.32 -0.04 0.95 0.70