============================================================================= 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 0.225 4.260 -4.367 -99.200 -91.000 TRP 5 1.040 2.352 -3.460 -3.889 -99.200 -91.000 TRP6 5 1.020 4.726 -3.433 -4.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA11 HIS 61 H 0.12 0.26 -0.25 -0.55 8.41 7.99 1oehA11 HIS 61 HA -0.00 -0.12 -0.16 -0.75 4.63 3.59 1oehA11 HIS 61 HB2 -0.02 0.07 0.01 -0.04 3.26 3.28 1oehA11 HIS 61 HB3 -0.01 0.03 -0.01 -0.04 3.20 3.17 1oehA11 HIS 61 HD2 -0.11 0.05 -0.10 -0.04 6.97 6.76 1oehA11 HIS 61 HE1 -0.07 0.09 0.02 -0.04 7.75 7.75 1oehA11 GLY 62 H -1.64 -0.04 0.06 -0.55 8.43 6.26 1oehA11 GLY 62 HA2 0.04 0.14 0.36 -0.51 4.01 4.04 1oehA11 GLY 62 HA3 -0.16 0.09 0.38 -0.51 4.01 3.81 1oehA11 GLY 63 H -0.73 0.04 0.03 -0.55 8.43 7.22 1oehA11 GLY 63 HA2 -0.76 0.17 0.81 -0.51 4.01 3.73 1oehA11 GLY 63 HA3 -0.28 0.08 0.30 -0.51 4.01 3.61 1oehA11 GLY 64 H -1.77 -0.03 0.04 -0.55 8.43 6.12 1oehA11 GLY 64 HA2 -0.51 0.12 0.35 -0.51 4.01 3.45 1oehA11 GLY 64 HA3 -0.27 0.09 0.42 -0.51 4.01 3.74 1oehA11 TRP 65 H -0.64 -0.14 0.02 -0.55 7.97 6.65 1oehA11 TRP 65 HA 0.02 0.30 0.76 -0.75 4.62 4.94 1oehA11 TRP 65 HB2 0.01 -0.08 0.17 -0.04 3.23 3.28 1oehA11 TRP 65 HB3 0.02 0.14 -0.11 -0.04 3.23 3.23 1oehA11 TRP 65 HD1 0.01 -0.24 -0.09 -0.04 7.22 6.86 1oehA11 TRP 65 HE1 -0.02 0.51 -0.01 -0.04 10.20 10.64 1oehA11 TRP 65 HE3 0.01 0.05 -0.07 -0.04 7.59 7.54 1oehA11 TRP 65 HZ2 -0.01 0.12 0.11 -0.04 7.44 7.62 1oehA11 TRP 65 HZ3 0.01 0.04 -0.03 -0.04 7.13 7.10 1oehA11 TRP 65 HH2 0.00 0.03 0.00 -0.04 7.19 7.19 1oehA11 GLY 66 H 0.37 0.17 0.10 -0.55 8.43 8.52 1oehA11 GLY 66 HA2 0.12 0.05 0.31 -0.51 4.01 3.98 1oehA11 GLY 66 HA3 0.13 0.12 0.25 -0.51 4.01 4.00 1oehA11 GLN 67 H 0.47 -0.14 -0.63 -0.55 8.47 7.62 1oehA11 GLN 67 HA 0.13 0.13 0.37 -0.75 4.36 4.23 1oehA11 GLN 67 HB2 0.43 -0.21 -0.20 -0.04 2.15 2.14 1oehA11 GLN 67 HB3 0.14 0.19 -0.56 -0.04 2.02 1.76 1oehA11 GLN 67 HG2 0.20 -0.09 -0.04 -0.04 2.40 2.42 1oehA11 GLN 67 HG3 0.23 0.06 0.02 -0.04 2.39 2.65 1oehA11 GLN 67 HE21 0.06 0.49 0.17 -0.04 6.97 7.64 1oehA11 GLN 67 HE22 0.06 -0.05 0.06 -0.04 7.69 7.72 1oehA11 PRO 68 HA 0.10 0.01 0.34 -0.51 4.44 4.39 1oehA11 PRO 68 HB2 0.00 0.11 -0.03 -0.04 2.28 2.32 1oehA11 PRO 68 HB3 0.11 -0.04 -0.02 -0.04 2.02 2.03 1oehA11 PRO 68 HG2 0.02 0.32 -0.18 -0.04 2.03 2.15 1oehA11 PRO 68 HG3 0.05 -0.06 -0.14 -0.04 2.03 1.84 1oehA11 PRO 68 HD2 0.16 -0.20 -0.22 -0.04 3.68 3.38 1oehA11 PRO 68 HD3 0.14 -0.06 -0.27 -0.04 3.65 3.41