============================================================================= 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 10.927 -8.053 -2.217 -99.200 -91.000 TRP 6 1.040 4.260 -10.706 -4.660 -99.200 -91.000 TRP6 6 1.020 4.049 -8.357 -4.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA5 VAL 1 HA 0.12 -0.05 0.17 -0.75 4.13 3.62 2p5hA5 VAL 1 HB 0.10 -0.03 0.08 -0.04 2.12 2.22 2p5hA5 VAL 1 HG13 0.04 -0.00 0.04 -0.04 0.97 1.01 2p5hA5 VAL 1 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 2p5hA5 ASP 2 H 0.22 0.19 0.15 -0.55 8.40 8.40 2p5hA5 ASP 2 HA 0.07 0.19 0.79 -0.75 4.63 4.92 2p5hA5 ASP 2 HB2 0.21 -0.00 0.03 -0.04 2.71 2.91 2p5hA5 ASP 2 HB3 -0.05 -0.07 0.05 -0.04 2.70 2.59 2p5hA5 ILE 3 H 0.03 0.19 0.06 -0.55 8.25 7.98 2p5hA5 ILE 3 HA 0.10 0.22 0.85 -0.75 4.18 4.60 2p5hA5 ILE 3 HB 0.04 0.01 0.19 -0.04 1.89 2.09 2p5hA5 ILE 3 HG12 0.01 0.01 0.05 -0.04 1.49 1.52 2p5hA5 ILE 3 HG13 -0.00 0.01 -0.01 -0.04 1.21 1.16 2p5hA5 ILE 3 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 2p5hA5 ILE 3 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 2p5hA5 HIS 4 H 0.04 0.22 -0.38 -0.55 8.41 7.74 2p5hA5 HIS 4 HA -0.07 0.16 0.88 -0.75 4.63 4.85 2p5hA5 HIS 4 HB2 -0.17 0.00 -0.15 -0.04 3.26 2.91 2p5hA5 HIS 4 HB3 -0.42 -0.02 -0.03 -0.04 3.20 2.70 2p5hA5 HIS 4 HD2 -0.25 -0.02 -0.07 -0.04 6.97 6.58 2p5hA5 HIS 4 HE1 -0.07 -0.02 0.01 -0.04 7.75 7.64 2p5hA5 VAL 5 H 0.16 0.15 0.07 -0.55 8.24 8.07 2p5hA5 VAL 5 HA 0.16 0.03 0.44 -0.75 4.13 4.01 2p5hA5 VAL 5 HB 0.04 0.06 -0.03 -0.04 2.12 2.15 2p5hA5 VAL 5 HG13 0.08 0.01 0.01 -0.04 0.97 1.04 2p5hA5 VAL 5 HG23 0.01 -0.01 0.07 -0.04 0.95 0.98 2p5hA5 TRP 6 H 0.55 0.12 0.18 -0.55 7.97 8.27 2p5hA5 TRP 6 HA -0.18 0.03 0.38 -0.75 4.62 4.09 2p5hA5 TRP 6 HB2 -0.06 -0.04 0.10 -0.04 3.23 3.19 2p5hA5 TRP 6 HB3 -0.06 0.09 -0.14 -0.04 3.23 3.08 2p5hA5 TRP 6 HD1 -0.04 0.02 -0.01 -0.04 7.22 7.15 2p5hA5 TRP 6 HE1 -0.02 -0.00 -0.01 -0.04 10.20 10.13 2p5hA5 TRP 6 HE3 -0.05 -0.11 0.16 -0.04 7.59 7.55 2p5hA5 TRP 6 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.39 2p5hA5 TRP 6 HZ3 -0.00 0.00 0.02 -0.04 7.13 7.11 2p5hA5 TRP 6 HH2 0.01 -0.05 0.02 -0.04 7.19 7.12 2p5hA5 ASP 7 H -0.10 0.11 0.15 -0.55 8.40 8.01 2p5hA5 ASP 7 HA -0.01 -0.01 0.39 -0.75 4.63 4.24 2p5hA5 ASP 7 HB2 -0.05 0.02 0.16 -0.04 2.71 2.80 2p5hA5 ASP 7 HB3 0.01 -0.00 0.17 -0.04 2.70 2.83 2p5hA5 GLY 8 H 0.03 0.07 0.26 -0.55 8.43 8.24 2p5hA5 GLY 8 HA2 0.03 -0.01 0.30 -0.51 4.01 3.81 2p5hA5 GLY 8 HA3 0.04 0.19 0.89 -0.51 4.01 4.62 2p5hA5 VAL 9 H 0.05 0.07 0.09 -0.55 8.24 7.90 2p5hA5 VAL 9 HA 0.03 0.25 0.71 -0.75 4.13 4.36 2p5hA5 VAL 9 HB 0.05 -0.02 0.06 -0.04 2.12 2.17 2p5hA5 VAL 9 HG13 0.12 -0.03 -0.15 -0.04 0.97 0.87 2p5hA5 VAL 9 HG23 0.08 -0.05 -0.00 -0.04 0.95 0.93