============================================================================= 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 0.270 3.956 -5.427 -99.200 -91.000 TRP 5 1.040 2.331 -3.346 -3.900 -99.200 -91.000 TRP6 5 1.020 4.730 -3.404 -3.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA18 HIS 61 H 0.13 0.23 -0.08 -0.55 8.41 8.15 1oehA18 HIS 61 HA 0.02 -0.14 -0.06 -0.75 4.63 3.70 1oehA18 HIS 61 HB2 -0.01 0.04 0.01 -0.04 3.26 3.27 1oehA18 HIS 61 HB3 -0.01 0.04 0.08 -0.04 3.20 3.27 1oehA18 HIS 61 HD2 -0.10 -0.11 -0.20 -0.04 6.97 6.51 1oehA18 HIS 61 HE1 -0.09 0.07 -0.07 -0.04 7.75 7.61 1oehA18 GLY 62 H 0.12 0.06 -0.19 -0.55 8.43 7.87 1oehA18 GLY 62 HA2 0.20 0.01 0.34 -0.51 4.01 4.04 1oehA18 GLY 62 HA3 -0.01 0.21 0.44 -0.51 4.01 4.14 1oehA18 GLY 63 H -0.75 0.27 -0.57 -0.55 8.43 6.82 1oehA18 GLY 63 HA2 -0.46 0.19 0.68 -0.51 4.01 3.91 1oehA18 GLY 63 HA3 -0.37 0.09 0.21 -0.51 4.01 3.44 1oehA18 GLY 64 H -0.73 -0.11 -0.09 -0.55 8.43 6.95 1oehA18 GLY 64 HA2 -0.41 0.23 0.81 -0.51 4.01 4.14 1oehA18 GLY 64 HA3 -0.12 0.05 0.15 -0.51 4.01 3.58 1oehA18 TRP 65 H -0.54 -0.22 -0.01 -0.55 7.97 6.65 1oehA18 TRP 65 HA 0.03 0.29 0.71 -0.75 4.62 4.89 1oehA18 TRP 65 HB2 0.02 -0.04 0.15 -0.04 3.23 3.32 1oehA18 TRP 65 HB3 0.02 0.13 -0.10 -0.04 3.23 3.25 1oehA18 TRP 65 HD1 0.03 -0.31 0.03 -0.04 7.22 6.93 1oehA18 TRP 65 HE1 -0.01 0.32 -0.26 -0.04 10.20 10.21 1oehA18 TRP 65 HE3 0.01 0.03 -0.08 -0.04 7.59 7.51 1oehA18 TRP 65 HZ2 -0.02 0.14 0.12 -0.04 7.44 7.65 1oehA18 TRP 65 HZ3 0.01 0.02 -0.04 -0.04 7.13 7.08 1oehA18 TRP 65 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.16 1oehA18 GLY 66 H 0.39 0.13 0.13 -0.55 8.43 8.54 1oehA18 GLY 66 HA2 0.11 0.05 0.31 -0.51 4.01 3.97 1oehA18 GLY 66 HA3 0.13 0.21 0.49 -0.51 4.01 4.33 1oehA18 GLN 67 H 0.48 -0.06 -0.10 -0.55 8.47 8.25 1oehA18 GLN 67 HA 0.13 0.17 0.44 -0.75 4.36 4.34 1oehA18 GLN 67 HB2 0.40 -0.12 0.05 -0.04 2.15 2.44 1oehA18 GLN 67 HB3 0.16 -0.02 0.05 -0.04 2.02 2.17 1oehA18 GLN 67 HG2 0.18 0.09 0.07 -0.04 2.40 2.70 1oehA18 GLN 67 HG3 0.09 0.08 0.04 -0.04 2.39 2.55 1oehA18 GLN 67 HE21 0.01 0.16 0.05 -0.04 6.97 7.16 1oehA18 GLN 67 HE22 -0.66 -0.03 0.04 -0.04 7.69 7.00 1oehA18 PRO 68 HA 0.11 0.06 0.53 -0.51 4.44 4.63 1oehA18 PRO 68 HB2 0.00 0.13 -0.03 -0.04 2.28 2.34 1oehA18 PRO 68 HB3 0.14 -0.04 -0.01 -0.04 2.02 2.07 1oehA18 PRO 68 HG2 0.07 0.38 -0.22 -0.04 2.03 2.22 1oehA18 PRO 68 HG3 0.12 -0.09 -0.16 -0.04 2.03 1.85 1oehA18 PRO 68 HD2 0.27 0.09 -0.58 -0.04 3.68 3.41 1oehA18 PRO 68 HD3 0.24 -0.19 -0.09 -0.04 3.65 3.57