============================================================================= 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 9.777 -8.618 -2.306 -99.200 -91.000 TRP 6 1.040 5.126 -10.295 -10.184 -99.200 -91.000 TRP6 6 1.020 4.767 -7.976 -10.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA8 VAL 1 HA -0.02 -0.01 0.21 -0.75 4.13 3.56 2p5hA8 VAL 1 HB -0.01 -0.10 0.08 -0.04 2.12 2.04 2p5hA8 VAL 1 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 2p5hA8 VAL 1 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2p5hA8 ASP 2 H -0.01 0.18 0.00 -0.55 8.40 8.02 2p5hA8 ASP 2 HA -0.06 0.20 0.83 -0.75 4.63 4.85 2p5hA8 ASP 2 HB2 -0.04 0.00 0.05 -0.04 2.71 2.68 2p5hA8 ASP 2 HB3 0.00 -0.00 0.20 -0.04 2.70 2.85 2p5hA8 ILE 3 H -0.01 0.37 -0.24 -0.55 8.25 7.82 2p5hA8 ILE 3 HA 0.00 0.15 0.67 -0.75 4.18 4.25 2p5hA8 ILE 3 HB 0.01 -0.02 0.17 -0.04 1.89 2.01 2p5hA8 ILE 3 HG12 0.00 0.09 -0.04 -0.04 1.49 1.50 2p5hA8 ILE 3 HG13 0.04 0.01 -0.09 -0.04 1.21 1.12 2p5hA8 ILE 3 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 2p5hA8 ILE 3 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2p5hA8 HIS 4 H 0.03 0.20 -0.70 -0.55 8.41 7.39 2p5hA8 HIS 4 HA -0.02 -0.01 0.43 -0.75 4.63 4.28 2p5hA8 HIS 4 HB2 -0.05 0.13 -0.28 -0.04 3.26 3.03 2p5hA8 HIS 4 HB3 -0.09 -0.01 -0.03 -0.04 3.20 3.02 2p5hA8 HIS 4 HD2 -0.02 -0.00 0.01 -0.04 6.97 6.91 2p5hA8 HIS 4 HE1 0.01 0.00 -0.14 -0.04 7.75 7.57 2p5hA8 VAL 5 H 0.00 0.09 0.05 -0.55 8.24 7.83 2p5hA8 VAL 5 HA 0.20 0.07 0.39 -0.75 4.13 4.04 2p5hA8 VAL 5 HB 0.30 -0.12 0.19 -0.04 2.12 2.45 2p5hA8 VAL 5 HG13 0.09 0.01 0.03 -0.04 0.97 1.06 2p5hA8 VAL 5 HG23 0.13 0.08 -0.09 -0.04 0.95 1.03 2p5hA8 TRP 6 H 0.67 0.07 0.13 -0.55 7.97 8.30 2p5hA8 TRP 6 HA 0.03 0.12 0.52 -0.75 4.62 4.54 2p5hA8 TRP 6 HB2 0.03 0.02 0.15 -0.04 3.23 3.38 2p5hA8 TRP 6 HB3 0.02 -0.14 0.04 -0.04 3.23 3.11 2p5hA8 TRP 6 HD1 0.01 -0.02 0.05 -0.04 7.22 7.21 2p5hA8 TRP 6 HE1 0.00 0.01 0.01 -0.04 10.20 10.19 2p5hA8 TRP 6 HE3 0.03 -0.11 0.09 -0.04 7.59 7.56 2p5hA8 TRP 6 HZ2 0.01 0.01 0.00 -0.04 7.44 7.41 2p5hA8 TRP 6 HZ3 0.02 0.01 0.01 -0.04 7.13 7.13 2p5hA8 TRP 6 HH2 0.01 0.01 0.00 -0.04 7.19 7.17 2p5hA8 ASP 7 H 0.08 0.15 0.17 -0.55 8.40 8.25 2p5hA8 ASP 7 HA 0.08 0.13 0.32 -0.75 4.63 4.41 2p5hA8 ASP 7 HB2 0.06 -0.09 0.12 -0.04 2.71 2.76 2p5hA8 ASP 7 HB3 0.04 0.03 -0.01 -0.04 2.70 2.73 2p5hA8 GLY 8 H 0.21 -0.03 -0.37 -0.55 8.43 7.69 2p5hA8 GLY 8 HA2 0.10 0.00 0.19 -0.51 4.01 3.80 2p5hA8 GLY 8 HA3 0.09 0.21 0.68 -0.51 4.01 4.48 2p5hA8 VAL 9 H 0.10 -0.05 -0.13 -0.55 8.24 7.61 2p5hA8 VAL 9 HA 0.04 0.29 0.65 -0.75 4.13 4.36 2p5hA8 VAL 9 HB 0.03 0.04 0.02 -0.04 2.12 2.18 2p5hA8 VAL 9 HG13 0.03 0.03 -0.19 -0.04 0.97 0.81 2p5hA8 VAL 9 HG23 0.06 -0.02 0.01 -0.04 0.95 0.96