============================================================================= 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 1 0.900 0.571 4.102 -5.608 -99.200 -91.000 TRP 5 1.040 2.384 -3.400 -4.169 -99.200 -91.000 TRP6 5 1.020 4.738 -3.090 -4.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA8 HIS 61 H 0.10 0.13 -0.04 -0.55 8.41 8.06 1oehA8 HIS 61 HA -0.04 -0.10 0.09 -0.75 4.63 3.83 1oehA8 HIS 61 HB2 -0.04 0.03 0.04 -0.04 3.26 3.25 1oehA8 HIS 61 HB3 -0.04 0.04 0.09 -0.04 3.20 3.26 1oehA8 HIS 61 HD2 -0.18 -0.09 -0.13 -0.04 6.97 6.53 1oehA8 HIS 61 HE1 -0.12 0.07 -0.05 -0.04 7.75 7.60 1oehA8 GLY 62 H 0.04 0.12 -0.09 -0.55 8.43 7.96 1oehA8 GLY 62 HA2 0.13 0.03 0.35 -0.51 4.01 4.02 1oehA8 GLY 62 HA3 -0.03 0.18 0.38 -0.51 4.01 4.04 1oehA8 GLY 63 H -0.77 0.36 -0.71 -0.55 8.43 6.76 1oehA8 GLY 63 HA2 -0.36 0.19 0.58 -0.51 4.01 3.91 1oehA8 GLY 63 HA3 -0.51 0.09 0.22 -0.51 4.01 3.30 1oehA8 GLY 64 H -0.80 -0.05 -0.14 -0.55 8.43 6.90 1oehA8 GLY 64 HA2 -0.50 0.25 0.79 -0.51 4.01 4.04 1oehA8 GLY 64 HA3 -0.13 0.02 0.14 -0.51 4.01 3.53 1oehA8 TRP 65 H -0.88 -0.15 -0.04 -0.55 7.97 6.35 1oehA8 TRP 65 HA 0.03 0.27 0.72 -0.75 4.62 4.89 1oehA8 TRP 65 HB2 0.02 -0.02 0.13 -0.04 3.23 3.31 1oehA8 TRP 65 HB3 0.02 0.13 -0.14 -0.04 3.23 3.20 1oehA8 TRP 65 HD1 0.02 -0.23 -0.02 -0.04 7.22 6.95 1oehA8 TRP 65 HE1 -0.02 0.38 -0.15 -0.04 10.20 10.37 1oehA8 TRP 65 HE3 0.01 0.02 -0.12 -0.04 7.59 7.47 1oehA8 TRP 65 HZ2 -0.03 0.10 0.10 -0.04 7.44 7.57 1oehA8 TRP 65 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.06 1oehA8 TRP 65 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 1oehA8 GLY 66 H 0.47 0.13 0.10 -0.55 8.43 8.59 1oehA8 GLY 66 HA2 0.13 0.01 0.31 -0.51 4.01 3.95 1oehA8 GLY 66 HA3 0.14 0.19 0.36 -0.51 4.01 4.18 1oehA8 GLN 67 H 0.43 -0.13 -0.40 -0.55 8.47 7.82 1oehA8 GLN 67 HA 0.12 0.18 0.71 -0.75 4.36 4.62 1oehA8 GLN 67 HB2 0.27 -0.15 0.03 -0.04 2.15 2.26 1oehA8 GLN 67 HB3 0.13 -0.09 -0.00 -0.04 2.02 2.02 1oehA8 GLN 67 HG2 0.16 0.03 0.06 -0.04 2.40 2.62 1oehA8 GLN 67 HG3 0.13 0.08 0.01 -0.04 2.39 2.56 1oehA8 GLN 67 HE21 0.37 0.17 0.12 -0.04 6.97 7.59 1oehA8 GLN 67 HE22 0.11 -0.04 0.03 -0.04 7.69 7.75 1oehA8 PRO 68 HA 0.07 0.07 0.44 -0.51 4.44 4.50 1oehA8 PRO 68 HB2 -0.00 0.14 -0.01 -0.04 2.28 2.36 1oehA8 PRO 68 HB3 0.10 -0.05 0.03 -0.04 2.02 2.07 1oehA8 PRO 68 HG2 0.03 0.39 -0.20 -0.04 2.03 2.21 1oehA8 PRO 68 HG3 0.06 -0.08 -0.12 -0.04 2.03 1.85 1oehA8 PRO 68 HD2 0.15 -0.10 -0.25 -0.04 3.68 3.43 1oehA8 PRO 68 HD3 0.08 -0.14 -0.03 -0.04 3.65 3.53