============================================================================= 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 9.351 -8.579 -2.565 -99.200 -91.000 TRP 6 1.040 3.850 -11.589 -9.752 -99.200 -91.000 TRP6 6 1.020 3.655 -9.285 -10.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA10 VAL 1 HA -0.01 -0.01 0.19 -0.75 4.13 3.55 2p5hA10 VAL 1 HB -0.01 0.01 0.05 -0.04 2.12 2.13 2p5hA10 VAL 1 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 2p5hA10 VAL 1 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.87 2p5hA10 ASP 2 H -0.01 0.26 0.01 -0.55 8.40 8.11 2p5hA10 ASP 2 HA -0.02 0.17 0.88 -0.75 4.63 4.91 2p5hA10 ASP 2 HB2 -0.04 -0.01 0.05 -0.04 2.71 2.67 2p5hA10 ASP 2 HB3 -0.03 0.01 0.21 -0.04 2.70 2.85 2p5hA10 ILE 3 H 0.00 0.30 -0.38 -0.55 8.25 7.62 2p5hA10 ILE 3 HA 0.01 0.19 0.71 -0.75 4.18 4.35 2p5hA10 ILE 3 HB -0.01 -0.01 0.16 -0.04 1.89 1.99 2p5hA10 ILE 3 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 2p5hA10 ILE 3 HG13 -0.03 0.02 -0.19 -0.04 1.21 0.97 2p5hA10 ILE 3 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 2p5hA10 ILE 3 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 2p5hA10 HIS 4 H 0.04 0.12 -0.49 -0.55 8.41 7.54 2p5hA10 HIS 4 HA -0.02 0.11 0.91 -0.75 4.63 4.88 2p5hA10 HIS 4 HB2 -0.05 -0.04 0.00 -0.04 3.26 3.13 2p5hA10 HIS 4 HB3 -0.10 0.05 0.05 -0.04 3.20 3.15 2p5hA10 HIS 4 HD2 -0.03 -0.01 -0.01 -0.04 6.97 6.87 2p5hA10 HIS 4 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.62 2p5hA10 VAL 5 H 0.24 0.09 0.09 -0.55 8.24 8.11 2p5hA10 VAL 5 HA 0.28 0.09 0.35 -0.75 4.13 4.09 2p5hA10 VAL 5 HB 0.31 -0.14 0.19 -0.04 2.12 2.44 2p5hA10 VAL 5 HG13 0.13 0.00 0.03 -0.04 0.97 1.10 2p5hA10 VAL 5 HG23 0.23 0.04 -0.06 -0.04 0.95 1.11 2p5hA10 TRP 6 H 0.65 0.07 0.12 -0.55 7.97 8.27 2p5hA10 TRP 6 HA -0.01 0.13 0.57 -0.75 4.62 4.55 2p5hA10 TRP 6 HB2 0.01 -0.06 0.08 -0.04 3.23 3.22 2p5hA10 TRP 6 HB3 -0.00 0.09 -0.14 -0.04 3.23 3.14 2p5hA10 TRP 6 HD1 -0.01 0.02 -0.01 -0.04 7.22 7.18 2p5hA10 TRP 6 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 2p5hA10 TRP 6 HE3 0.02 -0.15 0.05 -0.04 7.59 7.47 2p5hA10 TRP 6 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 2p5hA10 TRP 6 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.09 2p5hA10 TRP 6 HH2 0.01 0.01 -0.01 -0.04 7.19 7.15 2p5hA10 ASP 7 H -0.00 0.15 0.11 -0.55 8.40 8.12 2p5hA10 ASP 7 HA 0.01 0.01 0.37 -0.75 4.63 4.27 2p5hA10 ASP 7 HB2 -0.06 0.02 0.16 -0.04 2.71 2.79 2p5hA10 ASP 7 HB3 0.02 0.01 0.15 -0.04 2.70 2.85 2p5hA10 GLY 8 H 0.08 0.15 0.27 -0.55 8.43 8.37 2p5hA10 GLY 8 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 2p5hA10 GLY 8 HA3 0.06 0.14 0.69 -0.51 4.01 4.39 2p5hA10 VAL 9 H 0.13 0.47 0.03 -0.55 8.24 8.31 2p5hA10 VAL 9 HA 0.06 0.24 0.69 -0.75 4.13 4.36 2p5hA10 VAL 9 HB 0.24 -0.06 0.05 -0.04 2.12 2.31 2p5hA10 VAL 9 HG13 -0.01 0.00 0.04 -0.04 0.97 0.96 2p5hA10 VAL 9 HG23 0.09 0.05 -0.37 -0.04 0.95 0.68