============================================================================= 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 10.873 -8.250 -3.073 -99.200 -91.000 TRP 6 1.040 3.495 -11.554 -8.248 -99.200 -91.000 TRP6 6 1.020 2.930 -9.280 -8.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA18 VAL 1 HA 0.00 -0.07 0.21 -0.75 4.13 3.52 2p5hA18 VAL 1 HB -0.01 -0.02 -0.01 -0.04 2.12 2.04 2p5hA18 VAL 1 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 2p5hA18 VAL 1 HG23 0.00 -0.00 0.03 -0.04 0.95 0.93 2p5hA18 ASP 2 H 0.00 0.20 0.11 -0.55 8.40 8.17 2p5hA18 ASP 2 HA -0.02 0.12 0.73 -0.75 4.63 4.71 2p5hA18 ASP 2 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 2p5hA18 ASP 2 HB3 -0.06 -0.04 -0.01 -0.04 2.70 2.55 2p5hA18 ILE 3 H -0.00 0.19 0.10 -0.55 8.25 7.99 2p5hA18 ILE 3 HA 0.01 0.21 0.83 -0.75 4.18 4.48 2p5hA18 ILE 3 HB -0.03 0.00 0.21 -0.04 1.89 2.03 2p5hA18 ILE 3 HG12 -0.01 0.00 -0.06 -0.04 1.49 1.39 2p5hA18 ILE 3 HG13 -0.00 0.02 -0.08 -0.04 1.21 1.11 2p5hA18 ILE 3 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 2p5hA18 ILE 3 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 2p5hA18 HIS 4 H 0.03 0.17 -0.06 -0.55 8.41 8.02 2p5hA18 HIS 4 HA -0.02 0.10 0.77 -0.75 4.63 4.72 2p5hA18 HIS 4 HB2 -0.06 -0.05 -0.18 -0.04 3.26 2.94 2p5hA18 HIS 4 HB3 -0.11 0.05 0.08 -0.04 3.20 3.18 2p5hA18 HIS 4 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2p5hA18 HIS 4 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 2p5hA18 VAL 5 H 0.30 0.10 0.05 -0.55 8.24 8.15 2p5hA18 VAL 5 HA 0.25 0.10 0.36 -0.75 4.13 4.08 2p5hA18 VAL 5 HB 0.29 -0.09 0.16 -0.04 2.12 2.44 2p5hA18 VAL 5 HG13 0.15 0.02 0.01 -0.04 0.97 1.10 2p5hA18 VAL 5 HG23 0.21 0.03 -0.15 -0.04 0.95 1.00 2p5hA18 TRP 6 H 0.60 0.10 0.11 -0.55 7.97 8.24 2p5hA18 TRP 6 HA -0.04 0.13 0.59 -0.75 4.62 4.54 2p5hA18 TRP 6 HB2 -0.00 -0.05 0.16 -0.04 3.23 3.30 2p5hA18 TRP 6 HB3 -0.01 0.05 -0.06 -0.04 3.23 3.17 2p5hA18 TRP 6 HD1 -0.01 0.03 -0.02 -0.04 7.22 7.18 2p5hA18 TRP 6 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.15 2p5hA18 TRP 6 HE3 0.01 -0.14 0.05 -0.04 7.59 7.47 2p5hA18 TRP 6 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 2p5hA18 TRP 6 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 2p5hA18 TRP 6 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 2p5hA18 ASP 7 H -0.12 0.21 0.18 -0.55 8.40 8.12 2p5hA18 ASP 7 HA 0.00 0.02 0.40 -0.75 4.63 4.29 2p5hA18 ASP 7 HB2 -0.20 0.05 0.13 -0.04 2.71 2.65 2p5hA18 ASP 7 HB3 -0.07 0.01 0.11 -0.04 2.70 2.71 2p5hA18 GLY 8 H 0.05 0.18 0.18 -0.55 8.43 8.29 2p5hA18 GLY 8 HA2 0.03 -0.01 0.34 -0.51 4.01 3.87 2p5hA18 GLY 8 HA3 0.05 0.20 0.83 -0.51 4.01 4.57 2p5hA18 VAL 9 H 0.10 0.40 -0.19 -0.55 8.24 8.00 2p5hA18 VAL 9 HA 0.04 0.22 0.62 -0.75 4.13 4.26 2p5hA18 VAL 9 HB 0.12 0.05 0.09 -0.04 2.12 2.34 2p5hA18 VAL 9 HG13 -0.00 -0.00 0.03 -0.04 0.97 0.96 2p5hA18 VAL 9 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83