============================================================================= 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 5.021 -9.234 -3.646 -99.200 -91.000 TRP 6 1.040 7.886 -9.968 -12.203 -99.200 -91.000 TRP6 6 1.020 7.791 -7.611 -12.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA3 VAL 1 HA 0.00 -0.06 0.17 -0.75 4.13 3.49 2p5hA3 VAL 1 HB 0.00 -0.05 0.13 -0.04 2.12 2.17 2p5hA3 VAL 1 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 2p5hA3 VAL 1 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 2p5hA3 ASP 2 H 0.01 0.09 0.14 -0.55 8.40 8.09 2p5hA3 ASP 2 HA 0.01 0.26 0.92 -0.75 4.63 5.06 2p5hA3 ASP 2 HB2 0.02 0.04 0.00 -0.04 2.71 2.73 2p5hA3 ASP 2 HB3 0.05 -0.07 0.03 -0.04 2.70 2.67 2p5hA3 ILE 3 H 0.01 0.16 0.07 -0.55 8.25 7.94 2p5hA3 ILE 3 HA 0.04 0.24 0.75 -0.75 4.18 4.45 2p5hA3 ILE 3 HB 0.04 0.02 0.16 -0.04 1.89 2.06 2p5hA3 ILE 3 HG12 0.01 0.01 0.06 -0.04 1.49 1.52 2p5hA3 ILE 3 HG13 -0.00 -0.02 -0.06 -0.04 1.21 1.09 2p5hA3 ILE 3 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 2p5hA3 ILE 3 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 2p5hA3 HIS 4 H 0.10 0.10 -0.54 -0.55 8.41 7.52 2p5hA3 HIS 4 HA -0.01 -0.03 0.36 -0.75 4.63 4.20 2p5hA3 HIS 4 HB2 -0.04 -0.06 0.05 -0.04 3.26 3.17 2p5hA3 HIS 4 HB3 -0.08 0.02 0.01 -0.04 3.20 3.11 2p5hA3 HIS 4 HD2 -0.04 -0.03 -0.00 -0.04 6.97 6.86 2p5hA3 HIS 4 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 2p5hA3 VAL 5 H 0.02 0.06 0.17 -0.55 8.24 7.94 2p5hA3 VAL 5 HA 0.21 0.19 0.82 -0.75 4.13 4.60 2p5hA3 VAL 5 HB 0.29 -0.14 0.19 -0.04 2.12 2.41 2p5hA3 VAL 5 HG13 0.11 0.03 -0.00 -0.04 0.97 1.07 2p5hA3 VAL 5 HG23 0.09 0.06 -0.05 -0.04 0.95 1.01 2p5hA3 TRP 6 H 0.68 0.10 0.13 -0.55 7.97 8.34 2p5hA3 TRP 6 HA 0.05 0.08 0.45 -0.75 4.62 4.45 2p5hA3 TRP 6 HB2 0.03 0.03 0.14 -0.04 3.23 3.38 2p5hA3 TRP 6 HB3 0.02 -0.11 0.01 -0.04 3.23 3.11 2p5hA3 TRP 6 HD1 0.01 -0.00 0.02 -0.04 7.22 7.21 2p5hA3 TRP 6 HE1 0.00 0.01 0.00 -0.04 10.20 10.18 2p5hA3 TRP 6 HE3 0.03 -0.08 0.09 -0.04 7.59 7.59 2p5hA3 TRP 6 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 2p5hA3 TRP 6 HZ3 0.02 0.04 0.01 -0.04 7.13 7.16 2p5hA3 TRP 6 HH2 0.01 0.01 -0.00 -0.04 7.19 7.17 2p5hA3 ASP 7 H 0.11 0.14 0.18 -0.55 8.40 8.29 2p5hA3 ASP 7 HA 0.12 0.12 0.38 -0.75 4.63 4.49 2p5hA3 ASP 7 HB2 0.05 0.04 0.17 -0.04 2.71 2.93 2p5hA3 ASP 7 HB3 0.09 -0.06 0.08 -0.04 2.70 2.77 2p5hA3 GLY 8 H 0.22 0.04 -0.34 -0.55 8.43 7.80 2p5hA3 GLY 8 HA2 0.10 0.00 0.23 -0.51 4.01 3.84 2p5hA3 GLY 8 HA3 0.08 0.23 0.71 -0.51 4.01 4.52 2p5hA3 VAL 9 H 0.09 0.01 -0.44 -0.55 8.24 7.35 2p5hA3 VAL 9 HA 0.04 0.26 0.57 -0.75 4.13 4.25 2p5hA3 VAL 9 HB 0.05 -0.03 0.01 -0.04 2.12 2.11 2p5hA3 VAL 9 HG13 0.03 0.01 0.01 -0.04 0.97 0.98 2p5hA3 VAL 9 HG23 0.04 0.03 -0.15 -0.04 0.95 0.83