============================================================================= 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 10.955 -7.536 -6.871 -99.200 -91.000 TRP 6 1.040 5.970 -13.736 -4.067 -99.200 -91.000 TRP6 6 1.020 6.796 -12.575 -2.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA17 VAL 1 HA 0.02 -0.03 0.20 -0.75 4.13 3.56 2p5hA17 VAL 1 HB 0.02 -0.03 0.02 -0.04 2.12 2.08 2p5hA17 VAL 1 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2p5hA17 VAL 1 HG23 0.01 -0.00 0.04 -0.04 0.95 0.95 2p5hA17 ASP 2 H 0.04 0.31 0.16 -0.55 8.40 8.35 2p5hA17 ASP 2 HA 0.06 0.13 0.62 -0.75 4.63 4.69 2p5hA17 ASP 2 HB2 0.08 -0.02 -0.08 -0.04 2.71 2.65 2p5hA17 ASP 2 HB3 0.13 -0.09 0.11 -0.04 2.70 2.81 2p5hA17 ILE 3 H 0.10 0.18 0.10 -0.55 8.25 8.09 2p5hA17 ILE 3 HA 0.05 0.21 0.84 -0.75 4.18 4.52 2p5hA17 ILE 3 HB 0.05 -0.01 0.22 -0.04 1.89 2.12 2p5hA17 ILE 3 HG12 0.06 -0.01 -0.02 -0.04 1.49 1.48 2p5hA17 ILE 3 HG13 0.09 0.02 -0.05 -0.04 1.21 1.23 2p5hA17 ILE 3 HG23 0.03 0.03 -0.20 -0.04 0.93 0.75 2p5hA17 ILE 3 HD13 0.04 0.00 0.01 -0.04 0.88 0.89 2p5hA17 HIS 4 H 0.14 0.18 -0.09 -0.55 8.41 8.09 2p5hA17 HIS 4 HA 0.02 0.01 0.49 -0.75 4.63 4.39 2p5hA17 HIS 4 HB2 0.01 0.11 -0.25 -0.04 3.26 3.10 2p5hA17 HIS 4 HB3 0.03 0.02 0.02 -0.04 3.20 3.23 2p5hA17 HIS 4 HD2 -0.02 0.04 0.07 -0.04 6.97 7.01 2p5hA17 HIS 4 HE1 -0.10 -0.14 -0.05 -0.04 7.75 7.42 2p5hA17 VAL 5 H -0.21 0.08 0.08 -0.55 8.24 7.65 2p5hA17 VAL 5 HA 0.15 0.11 0.38 -0.75 4.13 4.02 2p5hA17 VAL 5 HB 0.08 -0.05 0.13 -0.04 2.12 2.24 2p5hA17 VAL 5 HG13 -0.02 0.02 0.01 -0.04 0.97 0.94 2p5hA17 VAL 5 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 2p5hA17 TRP 6 H 0.24 0.19 0.09 -0.55 7.97 7.94 2p5hA17 TRP 6 HA 0.08 0.13 0.90 -0.75 4.62 4.97 2p5hA17 TRP 6 HB2 0.04 0.05 -0.08 -0.04 3.23 3.20 2p5hA17 TRP 6 HB3 0.02 0.01 0.16 -0.04 3.23 3.38 2p5hA17 TRP 6 HD1 0.02 -0.01 -0.14 -0.04 7.22 7.05 2p5hA17 TRP 6 HE1 0.01 0.01 -0.02 -0.04 10.20 10.15 2p5hA17 TRP 6 HE3 0.04 0.09 -0.07 -0.04 7.59 7.61 2p5hA17 TRP 6 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.39 2p5hA17 TRP 6 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 2p5hA17 TRP 6 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.14 2p5hA17 ASP 7 H -0.15 0.04 0.09 -0.55 8.40 7.84 2p5hA17 ASP 7 HA 0.10 0.19 0.55 -0.75 4.63 4.71 2p5hA17 ASP 7 HB2 0.02 -0.06 -0.15 -0.04 2.71 2.48 2p5hA17 ASP 7 HB3 0.02 0.04 0.15 -0.04 2.70 2.87 2p5hA17 GLY 8 H -0.29 0.05 0.13 -0.55 8.43 7.78 2p5hA17 GLY 8 HA2 -0.17 0.05 0.31 -0.51 4.01 3.69 2p5hA17 GLY 8 HA3 -0.06 0.19 0.66 -0.51 4.01 4.29 2p5hA17 VAL 9 H -0.22 -0.13 -0.11 -0.55 8.24 7.22 2p5hA17 VAL 9 HA -0.09 0.31 0.70 -0.75 4.13 4.29 2p5hA17 VAL 9 HB 0.11 -0.04 -0.04 -0.04 2.12 2.11 2p5hA17 VAL 9 HG13 0.05 0.02 0.00 -0.04 0.97 1.00 2p5hA17 VAL 9 HG23 -0.01 0.03 -0.30 -0.04 0.95 0.63