============================================================================= 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 0.739 3.977 -4.668 -99.200 -91.000 TRP 5 1.040 2.379 -3.407 -3.950 -99.200 -91.000 TRP6 5 1.020 4.781 -3.387 -3.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA16 HIS 61 H 0.12 0.12 -0.07 -0.55 8.41 8.03 1oehA16 HIS 61 HA -0.00 -0.10 -0.03 -0.75 4.63 3.74 1oehA16 HIS 61 HB2 -0.02 0.08 0.02 -0.04 3.26 3.30 1oehA16 HIS 61 HB3 -0.02 0.05 0.00 -0.04 3.20 3.19 1oehA16 HIS 61 HD2 -0.11 0.05 0.01 -0.04 6.97 6.87 1oehA16 HIS 61 HE1 -0.12 0.13 -0.03 -0.04 7.75 7.68 1oehA16 GLY 62 H -1.53 -0.07 0.11 -0.55 8.43 6.39 1oehA16 GLY 62 HA2 0.04 0.14 0.46 -0.51 4.01 4.14 1oehA16 GLY 62 HA3 -0.15 0.11 0.36 -0.51 4.01 3.82 1oehA16 GLY 63 H -1.22 -0.01 0.12 -0.55 8.43 6.76 1oehA16 GLY 63 HA2 -1.12 0.23 0.79 -0.51 4.01 3.40 1oehA16 GLY 63 HA3 -0.52 0.09 0.29 -0.51 4.01 3.36 1oehA16 GLY 64 H -0.71 -0.03 -0.01 -0.55 8.43 7.14 1oehA16 GLY 64 HA2 -0.32 0.26 0.84 -0.51 4.01 4.28 1oehA16 GLY 64 HA3 -0.10 0.03 0.23 -0.51 4.01 3.66 1oehA16 TRP 65 H -0.44 -0.17 -0.03 -0.55 7.97 6.78 1oehA16 TRP 65 HA 0.03 0.28 0.65 -0.75 4.62 4.82 1oehA16 TRP 65 HB2 0.01 0.04 0.09 -0.04 3.23 3.33 1oehA16 TRP 65 HB3 0.02 0.13 -0.16 -0.04 3.23 3.17 1oehA16 TRP 65 HD1 0.01 -0.27 0.02 -0.04 7.22 6.94 1oehA16 TRP 65 HE1 -0.04 0.26 -0.15 -0.04 10.20 10.23 1oehA16 TRP 65 HE3 0.01 0.03 -0.10 -0.04 7.59 7.50 1oehA16 TRP 65 HZ2 -0.03 0.13 0.14 -0.04 7.44 7.64 1oehA16 TRP 65 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.09 1oehA16 TRP 65 HH2 -0.01 0.02 0.02 -0.04 7.19 7.18 1oehA16 GLY 66 H 0.41 0.12 0.10 -0.55 8.43 8.51 1oehA16 GLY 66 HA2 0.09 0.05 0.28 -0.51 4.01 3.92 1oehA16 GLY 66 HA3 0.13 0.17 0.42 -0.51 4.01 4.22 1oehA16 GLN 67 H 0.47 -0.11 -0.16 -0.55 8.47 8.12 1oehA16 GLN 67 HA 0.11 0.13 0.42 -0.75 4.36 4.27 1oehA16 GLN 67 HB2 0.26 -0.26 -0.22 -0.04 2.15 1.90 1oehA16 GLN 67 HB3 0.12 0.32 -0.23 -0.04 2.02 2.19 1oehA16 GLN 67 HG2 0.17 0.04 0.05 -0.04 2.40 2.62 1oehA16 GLN 67 HG3 0.10 0.06 0.02 -0.04 2.39 2.53 1oehA16 GLN 67 HE21 0.05 0.11 -0.15 -0.04 6.97 6.95 1oehA16 GLN 67 HE22 -0.00 -0.05 -0.09 -0.04 7.69 7.51 1oehA16 PRO 68 HA 0.09 0.02 0.24 -0.51 4.44 4.28 1oehA16 PRO 68 HB2 0.04 0.13 -0.04 -0.04 2.28 2.37 1oehA16 PRO 68 HB3 0.13 -0.07 -0.02 -0.04 2.02 2.03 1oehA16 PRO 68 HG2 0.08 0.32 -0.34 -0.04 2.03 2.05 1oehA16 PRO 68 HG3 0.15 -0.21 -0.11 -0.04 2.03 1.82 1oehA16 PRO 68 HD2 0.21 0.31 -0.74 -0.04 3.68 3.42 1oehA16 PRO 68 HD3 0.20 -0.17 -0.17 -0.04 3.65 3.48