============================================================================= 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 11.103 -7.570 -3.971 -99.200 -91.000 TRP 6 1.040 3.931 -12.661 -8.820 -99.200 -91.000 TRP6 6 1.020 2.053 -11.236 -8.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA11 VAL 1 HA 0.00 -0.02 0.17 -0.75 4.13 3.53 2p5hA11 VAL 1 HB -0.01 -0.08 0.06 -0.04 2.12 2.06 2p5hA11 VAL 1 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 2p5hA11 VAL 1 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 2p5hA11 ASP 2 H -0.01 0.15 0.07 -0.55 8.40 8.06 2p5hA11 ASP 2 HA -0.00 -0.04 0.43 -0.75 4.63 4.27 2p5hA11 ASP 2 HB2 -0.04 -0.01 0.16 -0.04 2.71 2.78 2p5hA11 ASP 2 HB3 -0.03 0.05 0.21 -0.04 2.70 2.89 2p5hA11 ILE 3 H 0.03 0.13 0.25 -0.55 8.25 8.11 2p5hA11 ILE 3 HA 0.03 0.19 0.69 -0.75 4.18 4.34 2p5hA11 ILE 3 HB 0.02 -0.04 0.21 -0.04 1.89 2.04 2p5hA11 ILE 3 HG12 0.03 0.04 0.12 -0.04 1.49 1.63 2p5hA11 ILE 3 HG13 0.05 -0.04 -0.07 -0.04 1.21 1.12 2p5hA11 ILE 3 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 2p5hA11 ILE 3 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 2p5hA11 HIS 4 H 0.08 0.14 -0.56 -0.55 8.41 7.53 2p5hA11 HIS 4 HA 0.00 0.15 0.92 -0.75 4.63 4.95 2p5hA11 HIS 4 HB2 -0.02 -0.07 -0.04 -0.04 3.26 3.09 2p5hA11 HIS 4 HB3 -0.04 0.09 -0.02 -0.04 3.20 3.18 2p5hA11 HIS 4 HD2 -0.01 0.02 -0.00 -0.04 6.97 6.94 2p5hA11 HIS 4 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2p5hA11 VAL 5 H -0.52 0.06 0.08 -0.55 8.24 7.31 2p5hA11 VAL 5 HA 0.07 0.12 0.35 -0.75 4.13 3.91 2p5hA11 VAL 5 HB 0.07 -0.09 0.16 -0.04 2.12 2.22 2p5hA11 VAL 5 HG13 -0.10 0.01 0.04 -0.04 0.97 0.88 2p5hA11 VAL 5 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 2p5hA11 TRP 6 H 0.29 0.10 0.09 -0.55 7.97 7.90 2p5hA11 TRP 6 HA 0.04 0.12 0.58 -0.75 4.62 4.60 2p5hA11 TRP 6 HB2 0.01 -0.02 0.10 -0.04 3.23 3.28 2p5hA11 TRP 6 HB3 0.01 -0.02 -0.01 -0.04 3.23 3.18 2p5hA11 TRP 6 HD1 0.01 0.12 -0.21 -0.04 7.22 7.10 2p5hA11 TRP 6 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 2p5hA11 TRP 6 HE3 0.01 -0.02 -0.03 -0.04 7.59 7.51 2p5hA11 TRP 6 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.40 2p5hA11 TRP 6 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 2p5hA11 TRP 6 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2p5hA11 ASP 7 H -0.21 0.18 0.15 -0.55 8.40 7.98 2p5hA11 ASP 7 HA 0.08 -0.02 0.40 -0.75 4.63 4.34 2p5hA11 ASP 7 HB2 -0.12 0.01 0.14 -0.04 2.71 2.70 2p5hA11 ASP 7 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 2p5hA11 GLY 8 H 0.09 0.08 0.21 -0.55 8.43 8.27 2p5hA11 GLY 8 HA2 0.07 0.00 0.30 -0.51 4.01 3.87 2p5hA11 GLY 8 HA3 0.12 0.20 0.85 -0.51 4.01 4.67 2p5hA11 VAL 9 H 0.11 0.03 0.07 -0.55 8.24 7.90 2p5hA11 VAL 9 HA 0.07 0.25 0.66 -0.75 4.13 4.35 2p5hA11 VAL 9 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 2p5hA11 VAL 9 HG13 0.16 -0.02 -0.14 -0.04 0.97 0.93 2p5hA11 VAL 9 HG23 0.08 -0.00 0.07 -0.04 0.95 1.06