============================================================================= 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 8.630 -8.825 -0.556 -99.200 -91.000 TRP 6 1.040 6.226 -15.456 -3.179 -99.200 -91.000 TRP6 6 1.020 6.127 -14.610 -0.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA2 VAL 1 HA 0.02 -0.05 0.20 -0.75 4.13 3.54 2p5hA2 VAL 1 HB 0.03 -0.09 0.01 -0.04 2.12 2.03 2p5hA2 VAL 1 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 2p5hA2 VAL 1 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.92 2p5hA2 ASP 2 H 0.03 0.12 0.02 -0.55 8.40 8.02 2p5hA2 ASP 2 HA 0.05 0.30 0.93 -0.75 4.63 5.16 2p5hA2 ASP 2 HB2 0.04 0.00 0.21 -0.04 2.71 2.91 2p5hA2 ASP 2 HB3 0.03 0.06 0.00 -0.04 2.70 2.75 2p5hA2 ILE 3 H 0.06 0.20 -0.29 -0.55 8.25 7.67 2p5hA2 ILE 3 HA 0.03 0.18 0.74 -0.75 4.18 4.38 2p5hA2 ILE 3 HB 0.03 0.01 0.19 -0.04 1.89 2.09 2p5hA2 ILE 3 HG12 0.05 -0.03 -0.03 -0.04 1.49 1.44 2p5hA2 ILE 3 HG13 0.10 0.06 -0.16 -0.04 1.21 1.17 2p5hA2 ILE 3 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.85 2p5hA2 ILE 3 HD13 0.05 0.00 0.01 -0.04 0.88 0.90 2p5hA2 HIS 4 H 0.12 0.24 -0.60 -0.55 8.41 7.62 2p5hA2 HIS 4 HA 0.04 0.01 0.44 -0.75 4.63 4.37 2p5hA2 HIS 4 HB2 0.06 0.08 -0.38 -0.04 3.26 2.98 2p5hA2 HIS 4 HB3 0.10 0.01 -0.10 -0.04 3.20 3.16 2p5hA2 HIS 4 HD2 0.05 -0.00 0.03 -0.04 6.97 7.00 2p5hA2 HIS 4 HE1 -0.13 -0.03 0.08 -0.04 7.75 7.63 2p5hA2 VAL 5 H 0.12 0.12 0.12 -0.55 8.24 8.05 2p5hA2 VAL 5 HA 0.22 0.33 0.89 -0.75 4.13 4.81 2p5hA2 VAL 5 HB 0.11 -0.04 0.03 -0.04 2.12 2.18 2p5hA2 VAL 5 HG13 0.06 0.03 -0.26 -0.04 0.97 0.76 2p5hA2 VAL 5 HG23 0.01 -0.04 -0.11 -0.04 0.95 0.77 2p5hA2 TRP 6 H 0.25 0.35 0.10 -0.55 7.97 8.12 2p5hA2 TRP 6 HA 0.07 0.14 0.86 -0.75 4.62 4.93 2p5hA2 TRP 6 HB2 0.03 0.06 -0.18 -0.04 3.23 3.10 2p5hA2 TRP 6 HB3 0.02 0.01 0.10 -0.04 3.23 3.32 2p5hA2 TRP 6 HD1 0.01 -0.00 -0.14 -0.04 7.22 7.04 2p5hA2 TRP 6 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 2p5hA2 TRP 6 HE3 -0.05 0.06 -0.10 -0.04 7.59 7.45 2p5hA2 TRP 6 HZ2 -0.00 -0.01 0.00 -0.04 7.44 7.39 2p5hA2 TRP 6 HZ3 -0.17 0.01 -0.02 -0.04 7.13 6.91 2p5hA2 TRP 6 HH2 -0.03 -0.00 -0.00 -0.04 7.19 7.11 2p5hA2 ASP 7 H -0.20 0.22 0.10 -0.55 8.40 7.97 2p5hA2 ASP 7 HA -0.05 0.06 0.32 -0.75 4.63 4.21 2p5hA2 ASP 7 HB2 0.15 -0.03 -0.14 -0.04 2.71 2.65 2p5hA2 ASP 7 HB3 0.15 0.20 0.14 -0.04 2.70 3.14 2p5hA2 GLY 8 H 0.02 -0.01 -0.37 -0.55 8.43 7.52 2p5hA2 GLY 8 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 2p5hA2 GLY 8 HA3 0.02 0.15 0.51 -0.51 4.01 4.18 2p5hA2 VAL 9 H 0.11 0.08 -0.48 -0.55 8.24 7.40 2p5hA2 VAL 9 HA 0.06 0.24 0.52 -0.75 4.13 4.18 2p5hA2 VAL 9 HB 0.15 -0.04 0.15 -0.04 2.12 2.33 2p5hA2 VAL 9 HG13 0.06 0.00 0.05 -0.04 0.97 1.04 2p5hA2 VAL 9 HG23 0.10 0.01 -0.09 -0.04 0.95 0.93