============================================================================= 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 11.132 -8.280 -2.462 -99.200 -91.000 TRP 6 1.040 5.687 -10.586 -9.831 -99.200 -91.000 TRP6 6 1.020 5.119 -8.299 -9.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA14 VAL 1 HA 0.00 -0.08 0.20 -0.75 4.13 3.50 2p5hA14 VAL 1 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 2p5hA14 VAL 1 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.84 2p5hA14 VAL 1 HG23 0.00 -0.04 -0.06 -0.04 0.95 0.82 2p5hA14 ASP 2 H -0.00 0.12 0.10 -0.55 8.40 8.07 2p5hA14 ASP 2 HA -0.04 0.19 0.95 -0.75 4.63 4.98 2p5hA14 ASP 2 HB2 -0.07 0.01 0.01 -0.04 2.71 2.62 2p5hA14 ASP 2 HB3 -0.08 0.05 0.01 -0.04 2.70 2.64 2p5hA14 ILE 3 H -0.01 0.22 0.12 -0.55 8.25 8.02 2p5hA14 ILE 3 HA 0.01 0.21 0.86 -0.75 4.18 4.51 2p5hA14 ILE 3 HB 0.02 -0.01 0.19 -0.04 1.89 2.05 2p5hA14 ILE 3 HG12 -0.00 0.02 0.03 -0.04 1.49 1.50 2p5hA14 ILE 3 HG13 0.03 0.02 -0.11 -0.04 1.21 1.10 2p5hA14 ILE 3 HG23 0.00 0.03 -0.21 -0.04 0.93 0.71 2p5hA14 ILE 3 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.84 2p5hA14 HIS 4 H 0.01 0.14 -0.17 -0.55 8.41 7.85 2p5hA14 HIS 4 HA -0.01 0.02 0.48 -0.75 4.63 4.36 2p5hA14 HIS 4 HB2 -0.04 0.09 -0.29 -0.04 3.26 2.98 2p5hA14 HIS 4 HB3 -0.09 0.01 -0.01 -0.04 3.20 3.07 2p5hA14 HIS 4 HD2 -0.02 0.03 0.06 -0.04 6.97 6.99 2p5hA14 HIS 4 HE1 0.01 -0.01 -0.11 -0.04 7.75 7.59 2p5hA14 VAL 5 H -0.23 0.10 0.07 -0.55 8.24 7.63 2p5hA14 VAL 5 HA 0.18 0.07 0.39 -0.75 4.13 4.03 2p5hA14 VAL 5 HB 0.26 -0.11 0.21 -0.04 2.12 2.44 2p5hA14 VAL 5 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 2p5hA14 VAL 5 HG23 0.02 0.08 -0.05 -0.04 0.95 0.95 2p5hA14 TRP 6 H 0.67 0.08 0.16 -0.55 7.97 8.33 2p5hA14 TRP 6 HA 0.06 0.14 0.54 -0.75 4.62 4.60 2p5hA14 TRP 6 HB2 0.02 0.02 0.16 -0.04 3.23 3.39 2p5hA14 TRP 6 HB3 0.02 -0.13 0.04 -0.04 3.23 3.12 2p5hA14 TRP 6 HD1 0.01 -0.03 0.03 -0.04 7.22 7.19 2p5hA14 TRP 6 HE1 0.01 0.00 0.01 -0.04 10.20 10.18 2p5hA14 TRP 6 HE3 0.02 -0.13 0.09 -0.04 7.59 7.53 2p5hA14 TRP 6 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 2p5hA14 TRP 6 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 2p5hA14 TRP 6 HH2 0.01 0.01 -0.01 -0.04 7.19 7.17 2p5hA14 ASP 7 H 0.11 0.15 0.09 -0.55 8.40 8.21 2p5hA14 ASP 7 HA 0.13 0.24 0.82 -0.75 4.63 5.07 2p5hA14 ASP 7 HB2 0.01 0.06 0.02 -0.04 2.71 2.76 2p5hA14 ASP 7 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 2p5hA14 GLY 8 H 0.19 0.17 -0.40 -0.55 8.43 7.84 2p5hA14 GLY 8 HA2 0.09 0.04 0.25 -0.51 4.01 3.88 2p5hA14 GLY 8 HA3 0.07 0.14 0.52 -0.51 4.01 4.23 2p5hA14 VAL 9 H 0.25 -0.10 -0.26 -0.55 8.24 7.59 2p5hA14 VAL 9 HA 0.11 0.28 0.55 -0.75 4.13 4.31 2p5hA14 VAL 9 HB 0.33 -0.05 0.04 -0.04 2.12 2.39 2p5hA14 VAL 9 HG13 0.11 0.02 0.02 -0.04 0.97 1.08 2p5hA14 VAL 9 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.80