============================================================================= 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 10.153 -8.563 -2.596 -99.200 -91.000 TRP 6 1.040 3.690 -11.540 -9.057 -99.200 -91.000 TRP6 6 1.020 3.215 -9.242 -9.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA1 VAL 1 HA -0.00 -0.07 0.19 -0.75 4.13 3.50 2p5hA1 VAL 1 HB 0.00 0.00 0.02 -0.04 2.12 2.10 2p5hA1 VAL 1 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2p5hA1 VAL 1 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.76 2p5hA1 ASP 2 H 0.00 0.13 0.05 -0.55 8.40 8.03 2p5hA1 ASP 2 HA -0.02 0.17 0.92 -0.75 4.63 4.95 2p5hA1 ASP 2 HB2 -0.07 0.04 0.06 -0.04 2.71 2.70 2p5hA1 ASP 2 HB3 -0.05 0.04 0.04 -0.04 2.70 2.68 2p5hA1 ILE 3 H 0.00 0.27 0.06 -0.55 8.25 8.03 2p5hA1 ILE 3 HA 0.01 0.20 0.80 -0.75 4.18 4.43 2p5hA1 ILE 3 HB -0.02 -0.01 0.19 -0.04 1.89 2.00 2p5hA1 ILE 3 HG12 -0.01 0.08 -0.00 -0.04 1.49 1.52 2p5hA1 ILE 3 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.07 2p5hA1 ILE 3 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 2p5hA1 ILE 3 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.81 2p5hA1 HIS 4 H 0.04 0.16 -0.38 -0.55 8.41 7.70 2p5hA1 HIS 4 HA -0.01 0.10 0.82 -0.75 4.63 4.78 2p5hA1 HIS 4 HB2 -0.05 -0.05 -0.16 -0.04 3.26 2.97 2p5hA1 HIS 4 HB3 -0.10 0.03 0.07 -0.04 3.20 3.16 2p5hA1 HIS 4 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.86 2p5hA1 HIS 4 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.63 2p5hA1 VAL 5 H 0.29 0.10 0.03 -0.55 8.24 8.11 2p5hA1 VAL 5 HA 0.25 0.10 0.36 -0.75 4.13 4.08 2p5hA1 VAL 5 HB 0.30 -0.08 0.15 -0.04 2.12 2.45 2p5hA1 VAL 5 HG13 0.15 0.02 0.01 -0.04 0.97 1.10 2p5hA1 VAL 5 HG23 0.20 0.03 -0.15 -0.04 0.95 0.98 2p5hA1 TRP 6 H 0.64 0.11 0.09 -0.55 7.97 8.27 2p5hA1 TRP 6 HA -0.05 0.10 0.55 -0.75 4.62 4.48 2p5hA1 TRP 6 HB2 -0.00 -0.05 0.15 -0.04 3.23 3.29 2p5hA1 TRP 6 HB3 -0.02 0.08 -0.07 -0.04 3.23 3.18 2p5hA1 TRP 6 HD1 -0.02 0.03 -0.03 -0.04 7.22 7.17 2p5hA1 TRP 6 HE1 -0.01 0.00 -0.01 -0.04 10.20 10.14 2p5hA1 TRP 6 HE3 0.01 -0.14 0.06 -0.04 7.59 7.48 2p5hA1 TRP 6 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.39 2p5hA1 TRP 6 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 2p5hA1 TRP 6 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 2p5hA1 ASP 7 H -0.13 0.20 0.17 -0.55 8.40 8.08 2p5hA1 ASP 7 HA -0.00 -0.02 0.35 -0.75 4.63 4.21 2p5hA1 ASP 7 HB2 -0.20 0.05 0.13 -0.04 2.71 2.66 2p5hA1 ASP 7 HB3 -0.06 0.01 0.07 -0.04 2.70 2.68 2p5hA1 GLY 8 H 0.05 0.11 0.19 -0.55 8.43 8.24 2p5hA1 GLY 8 HA2 0.04 -0.01 0.32 -0.51 4.01 3.85 2p5hA1 GLY 8 HA3 0.04 0.11 0.55 -0.51 4.01 4.20 2p5hA1 VAL 9 H 0.09 0.31 -0.09 -0.55 8.24 8.00 2p5hA1 VAL 9 HA 0.04 0.21 0.64 -0.75 4.13 4.27 2p5hA1 VAL 9 HB 0.19 0.08 0.01 -0.04 2.12 2.37 2p5hA1 VAL 9 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.91 2p5hA1 VAL 9 HG23 0.12 0.04 -0.35 -0.04 0.95 0.71