============================================================================= 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 10.151 -8.355 -1.349 -99.200 -91.000 TRP 6 1.040 5.602 -14.064 -3.398 -99.200 -91.000 TRP6 6 1.020 4.519 -12.215 -2.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA4 VAL 1 HA 0.02 -0.03 0.18 -0.75 4.13 3.55 2p5hA4 VAL 1 HB 0.03 -0.01 0.00 -0.04 2.12 2.10 2p5hA4 VAL 1 HG13 0.02 -0.00 0.03 -0.04 0.97 0.98 2p5hA4 VAL 1 HG23 0.03 -0.04 -0.01 -0.04 0.95 0.89 2p5hA4 ASP 2 H 0.04 0.28 0.07 -0.55 8.40 8.25 2p5hA4 ASP 2 HA 0.07 0.13 1.00 -0.75 4.63 5.07 2p5hA4 ASP 2 HB2 0.14 0.04 0.10 -0.04 2.71 2.95 2p5hA4 ASP 2 HB3 0.10 0.01 -0.02 -0.04 2.70 2.75 2p5hA4 ILE 3 H 0.07 0.20 0.06 -0.55 8.25 8.03 2p5hA4 ILE 3 HA 0.03 0.19 0.70 -0.75 4.18 4.35 2p5hA4 ILE 3 HB 0.02 0.00 0.19 -0.04 1.89 2.06 2p5hA4 ILE 3 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 2p5hA4 ILE 3 HG13 0.06 -0.03 -0.01 -0.04 1.21 1.19 2p5hA4 ILE 3 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 2p5hA4 ILE 3 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 2p5hA4 HIS 4 H 0.13 0.17 -0.53 -0.55 8.41 7.63 2p5hA4 HIS 4 HA -0.02 0.15 0.70 -0.75 4.63 4.70 2p5hA4 HIS 4 HB2 -0.04 -0.02 -0.26 -0.04 3.26 2.90 2p5hA4 HIS 4 HB3 -0.07 -0.02 -0.10 -0.04 3.20 2.97 2p5hA4 HIS 4 HD2 -0.08 0.01 0.00 -0.04 6.97 6.85 2p5hA4 HIS 4 HE1 -0.22 0.00 0.03 -0.04 7.75 7.52 2p5hA4 VAL 5 H -0.16 0.21 0.14 -0.55 8.24 7.87 2p5hA4 VAL 5 HA 0.31 0.15 0.91 -0.75 4.13 4.75 2p5hA4 VAL 5 HB 0.14 0.12 0.06 -0.04 2.12 2.40 2p5hA4 VAL 5 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 2p5hA4 VAL 5 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2p5hA4 TRP 6 H 0.56 0.11 0.12 -0.55 7.97 8.22 2p5hA4 TRP 6 HA 0.08 0.08 0.54 -0.75 4.62 4.57 2p5hA4 TRP 6 HB2 0.03 -0.02 0.10 -0.04 3.23 3.30 2p5hA4 TRP 6 HB3 0.03 0.09 -0.09 -0.04 3.23 3.21 2p5hA4 TRP 6 HD1 0.01 0.03 0.02 -0.04 7.22 7.24 2p5hA4 TRP 6 HE1 -0.00 0.01 -0.00 -0.04 10.20 10.16 2p5hA4 TRP 6 HE3 0.05 -0.06 -0.05 -0.04 7.59 7.49 2p5hA4 TRP 6 HZ2 -0.02 0.00 -0.02 -0.04 7.44 7.36 2p5hA4 TRP 6 HZ3 0.02 0.04 -0.06 -0.04 7.13 7.08 2p5hA4 TRP 6 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.10 2p5hA4 ASP 7 H 0.08 0.12 0.16 -0.55 8.40 8.21 2p5hA4 ASP 7 HA 0.06 0.06 0.46 -0.75 4.63 4.45 2p5hA4 ASP 7 HB2 0.07 -0.01 0.19 -0.04 2.71 2.92 2p5hA4 ASP 7 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 2p5hA4 GLY 8 H 0.07 0.20 0.20 -0.55 8.43 8.35 2p5hA4 GLY 8 HA2 0.05 -0.01 0.34 -0.51 4.01 3.87 2p5hA4 GLY 8 HA3 0.07 0.20 0.83 -0.51 4.01 4.60 2p5hA4 VAL 9 H 0.12 0.49 -0.24 -0.55 8.24 8.06 2p5hA4 VAL 9 HA 0.05 0.25 0.74 -0.75 4.13 4.41 2p5hA4 VAL 9 HB 0.06 0.00 0.04 -0.04 2.12 2.19 2p5hA4 VAL 9 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 2p5hA4 VAL 9 HG23 0.20 -0.00 -0.05 -0.04 0.95 1.06