============================================================================= 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 10.637 -7.531 -4.386 -99.200 -91.000 TRP 6 1.040 3.339 -11.578 -9.853 -99.200 -91.000 TRP6 6 1.020 2.992 -9.297 -10.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA13 VAL 1 HA -0.00 -0.03 0.20 -0.75 4.13 3.54 2p5hA13 VAL 1 HB -0.01 -0.10 0.11 -0.04 2.12 2.07 2p5hA13 VAL 1 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 2p5hA13 VAL 1 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 2p5hA13 ASP 2 H -0.02 0.17 0.10 -0.55 8.40 8.11 2p5hA13 ASP 2 HA 0.01 0.11 0.87 -0.75 4.63 4.86 2p5hA13 ASP 2 HB2 -0.02 0.03 0.16 -0.04 2.71 2.83 2p5hA13 ASP 2 HB3 0.00 -0.08 0.03 -0.04 2.70 2.62 2p5hA13 ILE 3 H 0.01 0.14 0.11 -0.55 8.25 7.96 2p5hA13 ILE 3 HA -0.03 0.25 0.85 -0.75 4.18 4.50 2p5hA13 ILE 3 HB 0.00 -0.00 0.16 -0.04 1.89 2.01 2p5hA13 ILE 3 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.48 2p5hA13 ILE 3 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.02 2p5hA13 ILE 3 HG23 -0.00 0.00 -0.28 -0.04 0.93 0.61 2p5hA13 ILE 3 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2p5hA13 HIS 4 H 0.07 0.02 -0.10 -0.55 8.41 7.85 2p5hA13 HIS 4 HA -0.00 -0.00 0.39 -0.75 4.63 4.26 2p5hA13 HIS 4 HB2 -0.04 -0.06 0.11 -0.04 3.26 3.23 2p5hA13 HIS 4 HB3 -0.06 0.12 -0.03 -0.04 3.20 3.19 2p5hA13 HIS 4 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.94 2p5hA13 HIS 4 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.70 2p5hA13 VAL 5 H -0.19 0.00 0.13 -0.55 8.24 7.64 2p5hA13 VAL 5 HA 0.26 0.13 0.38 -0.75 4.13 4.16 2p5hA13 VAL 5 HB 0.27 -0.09 0.19 -0.04 2.12 2.44 2p5hA13 VAL 5 HG13 0.01 0.00 0.08 -0.04 0.97 1.03 2p5hA13 VAL 5 HG23 0.20 0.04 -0.10 -0.04 0.95 1.05 2p5hA13 TRP 6 H 0.66 0.08 0.10 -0.55 7.97 8.26 2p5hA13 TRP 6 HA 0.04 0.11 0.54 -0.75 4.62 4.55 2p5hA13 TRP 6 HB2 0.02 -0.05 0.09 -0.04 3.23 3.25 2p5hA13 TRP 6 HB3 0.02 0.12 -0.09 -0.04 3.23 3.24 2p5hA13 TRP 6 HD1 0.01 0.03 0.01 -0.04 7.22 7.22 2p5hA13 TRP 6 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.16 2p5hA13 TRP 6 HE3 0.02 -0.16 0.04 -0.04 7.59 7.45 2p5hA13 TRP 6 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 2p5hA13 TRP 6 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.09 2p5hA13 TRP 6 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14 2p5hA13 ASP 7 H 0.04 0.13 0.14 -0.55 8.40 8.16 2p5hA13 ASP 7 HA 0.06 -0.01 0.41 -0.75 4.63 4.33 2p5hA13 ASP 7 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 2p5hA13 ASP 7 HB3 0.00 0.00 0.05 -0.04 2.70 2.71 2p5hA13 GLY 8 H 0.06 0.06 0.20 -0.55 8.43 8.21 2p5hA13 GLY 8 HA2 0.04 0.01 0.29 -0.51 4.01 3.85 2p5hA13 GLY 8 HA3 0.07 0.20 0.87 -0.51 4.01 4.64 2p5hA13 VAL 9 H 0.08 -0.03 0.07 -0.55 8.24 7.81 2p5hA13 VAL 9 HA 0.05 0.26 0.66 -0.75 4.13 4.35 2p5hA13 VAL 9 HB 0.07 0.00 0.06 -0.04 2.12 2.21 2p5hA13 VAL 9 HG13 0.12 -0.00 -0.14 -0.04 0.97 0.91 2p5hA13 VAL 9 HG23 0.12 0.01 0.04 -0.04 0.95 1.08