============================================================================= 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 7.208 -9.441 -2.669 -99.200 -91.000 TRP 6 1.040 7.539 -11.456 -11.297 -99.200 -91.000 TRP6 6 1.020 6.243 -9.705 -12.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA7 VAL 1 HA 0.01 -0.02 0.18 -0.75 4.13 3.54 2p5hA7 VAL 1 HB 0.00 0.00 0.04 -0.04 2.12 2.13 2p5hA7 VAL 1 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2p5hA7 VAL 1 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.90 2p5hA7 ASP 2 H 0.01 0.28 -0.02 -0.55 8.40 8.13 2p5hA7 ASP 2 HA 0.02 0.14 0.89 -0.75 4.63 4.93 2p5hA7 ASP 2 HB2 0.00 0.04 -0.08 -0.04 2.71 2.63 2p5hA7 ASP 2 HB3 0.01 0.02 0.19 -0.04 2.70 2.87 2p5hA7 ILE 3 H 0.03 0.21 -0.08 -0.55 8.25 7.87 2p5hA7 ILE 3 HA 0.04 0.22 0.73 -0.75 4.18 4.41 2p5hA7 ILE 3 HB 0.04 0.01 0.14 -0.04 1.89 2.04 2p5hA7 ILE 3 HG12 0.03 0.00 -0.04 -0.04 1.49 1.45 2p5hA7 ILE 3 HG13 0.05 -0.01 -0.15 -0.04 1.21 1.06 2p5hA7 ILE 3 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 2p5hA7 ILE 3 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2p5hA7 HIS 4 H 0.11 0.05 -0.57 -0.55 8.41 7.46 2p5hA7 HIS 4 HA 0.00 -0.04 0.37 -0.75 4.63 4.21 2p5hA7 HIS 4 HB2 -0.02 -0.05 0.06 -0.04 3.26 3.21 2p5hA7 HIS 4 HB3 -0.05 0.03 0.04 -0.04 3.20 3.18 2p5hA7 HIS 4 HD2 -0.08 -0.05 -0.05 -0.04 6.97 6.75 2p5hA7 HIS 4 HE1 -0.00 -0.01 -0.10 -0.04 7.75 7.60 2p5hA7 VAL 5 H 0.10 0.02 0.15 -0.55 8.24 7.96 2p5hA7 VAL 5 HA 0.01 0.10 0.39 -0.75 4.13 3.87 2p5hA7 VAL 5 HB 0.05 -0.12 0.20 -0.04 2.12 2.20 2p5hA7 VAL 5 HG13 0.06 0.02 0.08 -0.04 0.97 1.08 2p5hA7 VAL 5 HG23 -0.00 0.06 -0.09 -0.04 0.95 0.88 2p5hA7 TRP 6 H 0.17 0.08 0.14 -0.55 7.97 7.81 2p5hA7 TRP 6 HA -0.15 0.15 0.60 -0.75 4.62 4.47 2p5hA7 TRP 6 HB2 -0.06 0.04 0.13 -0.04 3.23 3.30 2p5hA7 TRP 6 HB3 -0.05 -0.03 0.02 -0.04 3.23 3.12 2p5hA7 TRP 6 HD1 -0.03 -0.30 0.04 -0.04 7.22 6.88 2p5hA7 TRP 6 HE1 -0.02 0.03 0.03 -0.04 10.20 10.20 2p5hA7 TRP 6 HE3 -0.05 0.01 -0.02 -0.04 7.59 7.49 2p5hA7 TRP 6 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.40 2p5hA7 TRP 6 HZ3 -0.02 0.02 -0.01 -0.04 7.13 7.08 2p5hA7 TRP 6 HH2 -0.01 0.01 0.00 -0.04 7.19 7.14 2p5hA7 ASP 7 H -0.40 0.16 0.16 -0.55 8.40 7.76 2p5hA7 ASP 7 HA -0.01 0.12 0.32 -0.75 4.63 4.30 2p5hA7 ASP 7 HB2 -0.02 -0.10 0.12 -0.04 2.71 2.67 2p5hA7 ASP 7 HB3 0.02 0.04 -0.00 -0.04 2.70 2.71 2p5hA7 GLY 8 H 0.41 -0.03 -0.36 -0.55 8.43 7.90 2p5hA7 GLY 8 HA2 0.14 0.01 0.20 -0.51 4.01 3.85 2p5hA7 GLY 8 HA3 0.10 0.21 0.70 -0.51 4.01 4.50 2p5hA7 VAL 9 H 0.24 -0.08 -0.13 -0.55 8.24 7.73 2p5hA7 VAL 9 HA 0.07 0.25 0.48 -0.75 4.13 4.19 2p5hA7 VAL 9 HB 0.07 0.05 0.03 -0.04 2.12 2.23 2p5hA7 VAL 9 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 2p5hA7 VAL 9 HG23 0.17 -0.01 0.03 -0.04 0.95 1.10