============================================================================= 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 11.262 -8.246 -2.656 -99.200 -91.000 TRP 6 1.040 6.811 -9.784 -10.806 -99.200 -91.000 TRP6 6 1.020 6.628 -7.433 -10.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA20 VAL 1 HA -0.02 -0.03 0.20 -0.75 4.13 3.53 2p5hA20 VAL 1 HB -0.03 -0.06 0.06 -0.04 2.12 2.06 2p5hA20 VAL 1 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 2p5hA20 VAL 1 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 2p5hA20 ASP 2 H -0.03 0.21 0.10 -0.55 8.40 8.13 2p5hA20 ASP 2 HA -0.05 0.15 0.99 -0.75 4.63 4.96 2p5hA20 ASP 2 HB2 -0.11 -0.00 0.13 -0.04 2.71 2.69 2p5hA20 ASP 2 HB3 -0.15 0.05 0.08 -0.04 2.70 2.63 2p5hA20 ILE 3 H -0.01 0.19 0.08 -0.55 8.25 7.96 2p5hA20 ILE 3 HA 0.00 0.22 0.87 -0.75 4.18 4.52 2p5hA20 ILE 3 HB 0.01 -0.01 0.20 -0.04 1.89 2.05 2p5hA20 ILE 3 HG12 -0.00 0.03 0.01 -0.04 1.49 1.49 2p5hA20 ILE 3 HG13 0.03 0.01 -0.07 -0.04 1.21 1.13 2p5hA20 ILE 3 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 2p5hA20 ILE 3 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 2p5hA20 HIS 4 H 0.00 0.21 -0.21 -0.55 8.41 7.87 2p5hA20 HIS 4 HA -0.01 0.08 0.62 -0.75 4.63 4.56 2p5hA20 HIS 4 HB2 -0.04 0.02 -0.24 -0.04 3.26 2.97 2p5hA20 HIS 4 HB3 -0.08 0.03 -0.02 -0.04 3.20 3.09 2p5hA20 HIS 4 HD2 -0.01 0.03 0.04 -0.04 6.97 6.99 2p5hA20 HIS 4 HE1 0.02 -0.00 -0.12 -0.04 7.75 7.60 2p5hA20 VAL 5 H -0.46 0.09 0.08 -0.55 8.24 7.39 2p5hA20 VAL 5 HA 0.18 0.09 0.38 -0.75 4.13 4.02 2p5hA20 VAL 5 HB 0.23 -0.10 0.19 -0.04 2.12 2.41 2p5hA20 VAL 5 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 2p5hA20 VAL 5 HG23 -0.04 0.05 -0.10 -0.04 0.95 0.82 2p5hA20 TRP 6 H 0.66 0.09 0.14 -0.55 7.97 8.31 2p5hA20 TRP 6 HA 0.06 0.16 0.56 -0.75 4.62 4.64 2p5hA20 TRP 6 HB2 0.02 -0.01 0.17 -0.04 3.23 3.36 2p5hA20 TRP 6 HB3 0.02 -0.10 -0.02 -0.04 3.23 3.09 2p5hA20 TRP 6 HD1 0.01 0.05 -0.06 -0.04 7.22 7.19 2p5hA20 TRP 6 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.13 2p5hA20 TRP 6 HE3 0.01 -0.15 0.08 -0.04 7.59 7.50 2p5hA20 TRP 6 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 2p5hA20 TRP 6 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.09 2p5hA20 TRP 6 HH2 0.01 0.01 -0.01 -0.04 7.19 7.15 2p5hA20 ASP 7 H 0.07 0.24 0.13 -0.55 8.40 8.29 2p5hA20 ASP 7 HA 0.13 0.23 0.78 -0.75 4.63 5.01 2p5hA20 ASP 7 HB2 0.02 0.02 0.18 -0.04 2.71 2.88 2p5hA20 ASP 7 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 2p5hA20 GLY 8 H 0.21 0.16 -0.51 -0.55 8.43 7.74 2p5hA20 GLY 8 HA2 0.10 0.02 0.28 -0.51 4.01 3.90 2p5hA20 GLY 8 HA3 0.07 0.19 0.63 -0.51 4.01 4.39 2p5hA20 VAL 9 H 0.11 0.01 -0.61 -0.55 8.24 7.20 2p5hA20 VAL 9 HA 0.10 0.29 0.71 -0.75 4.13 4.48 2p5hA20 VAL 9 HB 0.03 0.03 0.02 -0.04 2.12 2.16 2p5hA20 VAL 9 HG13 0.03 0.04 -0.17 -0.04 0.97 0.83 2p5hA20 VAL 9 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88