============================================================================= 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 5.923 -10.043 -2.994 -99.200 -91.000 TRP 6 1.040 10.294 -9.956 -11.122 -99.200 -91.000 TRP6 6 1.020 10.258 -7.606 -10.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA9 VAL 1 HA 0.00 -0.05 0.18 -0.75 4.13 3.50 2p5hA9 VAL 1 HB 0.00 -0.00 0.01 -0.04 2.12 2.10 2p5hA9 VAL 1 HG13 0.00 -0.00 0.03 -0.04 0.97 0.96 2p5hA9 VAL 1 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2p5hA9 ASP 2 H 0.00 0.15 0.11 -0.55 8.40 8.12 2p5hA9 ASP 2 HA 0.01 0.20 0.94 -0.75 4.63 5.02 2p5hA9 ASP 2 HB2 0.02 -0.04 0.03 -0.04 2.71 2.68 2p5hA9 ASP 2 HB3 0.01 0.06 -0.07 -0.04 2.70 2.65 2p5hA9 ILE 3 H 0.01 0.19 0.01 -0.55 8.25 7.90 2p5hA9 ILE 3 HA 0.02 0.22 0.85 -0.75 4.18 4.51 2p5hA9 ILE 3 HB 0.04 0.01 0.08 -0.04 1.89 1.98 2p5hA9 ILE 3 HG12 0.01 0.04 -0.05 -0.04 1.49 1.45 2p5hA9 ILE 3 HG13 0.01 -0.02 0.10 -0.04 1.21 1.25 2p5hA9 ILE 3 HG23 0.02 0.03 -0.24 -0.04 0.93 0.69 2p5hA9 ILE 3 HD13 0.03 0.00 0.01 -0.04 0.88 0.87 2p5hA9 HIS 4 H 0.08 0.14 -0.10 -0.55 8.41 7.98 2p5hA9 HIS 4 HA -0.01 -0.02 0.47 -0.75 4.63 4.32 2p5hA9 HIS 4 HB2 -0.05 -0.05 0.09 -0.04 3.26 3.22 2p5hA9 HIS 4 HB3 -0.10 0.04 0.11 -0.04 3.20 3.20 2p5hA9 HIS 4 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 2p5hA9 HIS 4 HE1 -0.00 -0.02 -0.13 -0.04 7.75 7.56 2p5hA9 VAL 5 H -0.02 0.05 0.20 -0.55 8.24 7.92 2p5hA9 VAL 5 HA 0.27 0.09 0.37 -0.75 4.13 4.11 2p5hA9 VAL 5 HB 0.28 -0.13 0.22 -0.04 2.12 2.46 2p5hA9 VAL 5 HG13 0.08 0.01 0.11 -0.04 0.97 1.14 2p5hA9 VAL 5 HG23 0.10 0.05 -0.06 -0.04 0.95 1.01 2p5hA9 TRP 6 H 0.67 0.08 0.16 -0.55 7.97 8.34 2p5hA9 TRP 6 HA 0.04 0.16 0.57 -0.75 4.62 4.64 2p5hA9 TRP 6 HB2 0.03 0.01 0.18 -0.04 3.23 3.40 2p5hA9 TRP 6 HB3 0.02 -0.16 0.04 -0.04 3.23 3.09 2p5hA9 TRP 6 HD1 0.01 0.09 0.02 -0.04 7.22 7.29 2p5hA9 TRP 6 HE1 0.01 -0.01 0.00 -0.04 10.20 10.16 2p5hA9 TRP 6 HE3 0.03 -0.14 0.07 -0.04 7.59 7.52 2p5hA9 TRP 6 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 2p5hA9 TRP 6 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.10 2p5hA9 TRP 6 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 2p5hA9 ASP 7 H 0.05 0.21 0.13 -0.55 8.40 8.24 2p5hA9 ASP 7 HA 0.13 0.23 0.77 -0.75 4.63 5.00 2p5hA9 ASP 7 HB2 0.03 0.02 0.18 -0.04 2.71 2.89 2p5hA9 ASP 7 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 2p5hA9 GLY 8 H 0.22 0.09 -0.43 -0.55 8.43 7.76 2p5hA9 GLY 8 HA2 0.11 0.02 0.24 -0.51 4.01 3.87 2p5hA9 GLY 8 HA3 0.08 0.15 0.52 -0.51 4.01 4.25 2p5hA9 VAL 9 H 0.18 0.02 -0.22 -0.55 8.24 7.68 2p5hA9 VAL 9 HA 0.09 0.24 0.51 -0.75 4.13 4.21 2p5hA9 VAL 9 HB 0.01 -0.04 -0.08 -0.04 2.12 1.97 2p5hA9 VAL 9 HG13 0.02 0.01 0.02 -0.04 0.97 0.97 2p5hA9 VAL 9 HG23 0.03 0.05 -0.33 -0.04 0.95 0.67