============================================================================= 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 9.199 -9.122 -2.193 -99.200 -91.000 TRP 6 1.040 7.545 -9.911 -10.956 -99.200 -91.000 TRP6 6 1.020 7.471 -7.557 -11.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA15 VAL 1 HA -0.01 -0.02 0.20 -0.75 4.13 3.55 2p5hA15 VAL 1 HB -0.02 -0.06 0.06 -0.04 2.12 2.07 2p5hA15 VAL 1 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.83 2p5hA15 VAL 1 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 2p5hA15 ASP 2 H -0.02 0.23 0.01 -0.55 8.40 8.07 2p5hA15 ASP 2 HA -0.02 0.13 0.91 -0.75 4.63 4.90 2p5hA15 ASP 2 HB2 -0.08 0.01 0.08 -0.04 2.71 2.68 2p5hA15 ASP 2 HB3 -0.06 0.05 -0.05 -0.04 2.70 2.60 2p5hA15 ILE 3 H 0.00 0.21 0.01 -0.55 8.25 7.93 2p5hA15 ILE 3 HA 0.02 0.20 0.71 -0.75 4.18 4.35 2p5hA15 ILE 3 HB 0.02 -0.00 0.18 -0.04 1.89 2.05 2p5hA15 ILE 3 HG12 0.00 0.02 -0.00 -0.04 1.49 1.47 2p5hA15 ILE 3 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.12 2p5hA15 ILE 3 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 2p5hA15 ILE 3 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2p5hA15 HIS 4 H 0.03 0.11 -0.52 -0.55 8.41 7.48 2p5hA15 HIS 4 HA -0.02 0.13 0.93 -0.75 4.63 4.92 2p5hA15 HIS 4 HB2 -0.04 -0.04 -0.03 -0.04 3.26 3.11 2p5hA15 HIS 4 HB3 -0.09 -0.00 0.07 -0.04 3.20 3.14 2p5hA15 HIS 4 HD2 -0.06 -0.05 -0.04 -0.04 6.97 6.78 2p5hA15 HIS 4 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.61 2p5hA15 VAL 5 H 0.15 0.10 0.09 -0.55 8.24 8.03 2p5hA15 VAL 5 HA 0.06 0.09 0.36 -0.75 4.13 3.88 2p5hA15 VAL 5 HB 0.22 -0.12 0.20 -0.04 2.12 2.38 2p5hA15 VAL 5 HG13 0.12 0.01 0.04 -0.04 0.97 1.10 2p5hA15 VAL 5 HG23 0.07 0.06 -0.05 -0.04 0.95 0.99 2p5hA15 TRP 6 H 0.54 0.09 0.15 -0.55 7.97 8.20 2p5hA15 TRP 6 HA -0.14 0.12 0.55 -0.75 4.62 4.39 2p5hA15 TRP 6 HB2 -0.05 0.02 0.17 -0.04 3.23 3.32 2p5hA15 TRP 6 HB3 -0.05 -0.16 0.05 -0.04 3.23 3.03 2p5hA15 TRP 6 HD1 -0.03 0.15 0.03 -0.04 7.22 7.33 2p5hA15 TRP 6 HE1 -0.02 0.01 0.01 -0.04 10.20 10.15 2p5hA15 TRP 6 HE3 -0.05 -0.12 0.09 -0.04 7.59 7.47 2p5hA15 TRP 6 HZ2 -0.02 0.00 0.00 -0.04 7.44 7.38 2p5hA15 TRP 6 HZ3 -0.02 0.01 -0.00 -0.04 7.13 7.08 2p5hA15 TRP 6 HH2 -0.02 0.01 -0.00 -0.04 7.19 7.14 2p5hA15 ASP 7 H -0.03 0.14 0.13 -0.55 8.40 8.10 2p5hA15 ASP 7 HA 0.04 0.24 0.79 -0.75 4.63 4.95 2p5hA15 ASP 7 HB2 0.05 0.03 0.16 -0.04 2.71 2.91 2p5hA15 ASP 7 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.71 2p5hA15 GLY 8 H 0.16 0.07 -0.37 -0.55 8.43 7.75 2p5hA15 GLY 8 HA2 0.08 0.04 0.24 -0.51 4.01 3.85 2p5hA15 GLY 8 HA3 0.06 0.19 0.64 -0.51 4.01 4.38 2p5hA15 VAL 9 H 0.19 -0.10 -0.14 -0.55 8.24 7.63 2p5hA15 VAL 9 HA 0.08 0.28 0.55 -0.75 4.13 4.27 2p5hA15 VAL 9 HB 0.06 0.06 0.03 -0.04 2.12 2.24 2p5hA15 VAL 9 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 2p5hA15 VAL 9 HG23 0.11 -0.01 0.05 -0.04 0.95 1.05