============================================================================= 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 0.007 3.791 -5.594 -99.200 -91.000 TRP 5 1.040 2.329 -3.300 -3.664 -99.200 -91.000 TRP6 5 1.020 4.719 -3.372 -3.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA12 HIS 61 H 0.10 0.16 -0.04 -0.55 8.41 8.08 1oehA12 HIS 61 HA 0.02 -0.09 -0.06 -0.75 4.63 3.75 1oehA12 HIS 61 HB2 -0.01 0.08 0.02 -0.04 3.26 3.31 1oehA12 HIS 61 HB3 -0.01 0.02 0.01 -0.04 3.20 3.18 1oehA12 HIS 61 HD2 -0.07 -0.05 -0.10 -0.04 6.97 6.70 1oehA12 HIS 61 HE1 -0.09 0.08 -0.03 -0.04 7.75 7.66 1oehA12 GLY 62 H -0.26 -0.01 0.06 -0.55 8.43 7.68 1oehA12 GLY 62 HA2 0.26 0.14 0.47 -0.51 4.01 4.36 1oehA12 GLY 62 HA3 0.08 0.10 0.35 -0.51 4.01 4.03 1oehA12 GLY 63 H -0.58 0.00 0.01 -0.55 8.43 7.31 1oehA12 GLY 63 HA2 -1.50 0.15 0.69 -0.51 4.01 2.84 1oehA12 GLY 63 HA3 -0.60 0.10 0.33 -0.51 4.01 3.33 1oehA12 GLY 64 H -1.06 -0.09 -0.00 -0.55 8.43 6.73 1oehA12 GLY 64 HA2 -0.22 0.22 0.72 -0.51 4.01 4.22 1oehA12 GLY 64 HA3 0.06 0.04 0.27 -0.51 4.01 3.87 1oehA12 TRP 65 H -0.18 -0.20 -0.03 -0.55 7.97 7.01 1oehA12 TRP 65 HA 0.03 0.28 0.77 -0.75 4.62 4.94 1oehA12 TRP 65 HB2 0.02 -0.01 0.15 -0.04 3.23 3.35 1oehA12 TRP 65 HB3 0.02 0.14 -0.09 -0.04 3.23 3.26 1oehA12 TRP 65 HD1 0.05 -0.17 -0.04 -0.04 7.22 7.01 1oehA12 TRP 65 HE1 0.02 0.23 -0.25 -0.04 10.20 10.16 1oehA12 TRP 65 HE3 0.01 0.04 -0.07 -0.04 7.59 7.53 1oehA12 TRP 65 HZ2 -0.01 0.18 0.16 -0.04 7.44 7.73 1oehA12 TRP 65 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 1oehA12 TRP 65 HH2 -0.01 0.02 0.02 -0.04 7.19 7.19 1oehA12 GLY 66 H 0.33 0.13 0.12 -0.55 8.43 8.46 1oehA12 GLY 66 HA2 0.09 0.05 0.29 -0.51 4.01 3.93 1oehA12 GLY 66 HA3 0.12 0.18 0.40 -0.51 4.01 4.20 1oehA12 GLN 67 H 0.41 -0.08 -0.09 -0.55 8.47 8.17 1oehA12 GLN 67 HA 0.13 0.09 0.32 -0.75 4.36 4.14 1oehA12 GLN 67 HB2 0.44 -0.24 -0.19 -0.04 2.15 2.11 1oehA12 GLN 67 HB3 0.21 0.35 -0.18 -0.04 2.02 2.36 1oehA12 GLN 67 HG2 0.28 0.04 0.03 -0.04 2.40 2.71 1oehA12 GLN 67 HG3 0.12 0.06 0.04 -0.04 2.39 2.58 1oehA12 GLN 67 HE21 -0.25 -0.06 0.05 -0.04 6.97 6.68 1oehA12 GLN 67 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 1oehA12 PRO 68 HA 0.04 -0.01 0.27 -0.51 4.44 4.23 1oehA12 PRO 68 HB2 -0.13 0.11 -0.02 -0.04 2.28 2.19 1oehA12 PRO 68 HB3 -0.26 -0.06 -0.02 -0.04 2.02 1.64 1oehA12 PRO 68 HG2 0.01 0.27 -0.18 -0.04 2.03 2.09 1oehA12 PRO 68 HG3 0.09 -0.17 -0.11 -0.04 2.03 1.80 1oehA12 PRO 68 HD2 0.20 0.36 -0.81 -0.04 3.68 3.39 1oehA12 PRO 68 HD3 0.32 -0.19 -0.24 -0.04 3.65 3.50