============================================================================= 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 0.282 4.002 -4.746 -99.200 -91.000 TRP 5 1.040 2.246 -3.333 -3.665 -99.200 -91.000 TRP6 5 1.020 4.641 -3.454 -3.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA2 HIS 61 H 0.14 0.13 -0.18 -0.55 8.41 7.95 1oehA2 HIS 61 HA 0.03 -0.08 -0.08 -0.75 4.63 3.75 1oehA2 HIS 61 HB2 -0.00 0.07 0.01 -0.04 3.26 3.30 1oehA2 HIS 61 HB3 0.00 0.04 0.00 -0.04 3.20 3.20 1oehA2 HIS 61 HD2 -0.07 0.05 -0.07 -0.04 6.97 6.82 1oehA2 HIS 61 HE1 -0.09 0.11 0.00 -0.04 7.75 7.73 1oehA2 GLY 62 H -1.31 -0.03 0.08 -0.55 8.43 6.62 1oehA2 GLY 62 HA2 0.14 0.12 0.36 -0.51 4.01 4.12 1oehA2 GLY 62 HA3 -0.09 0.10 0.39 -0.51 4.01 3.90 1oehA2 GLY 63 H -0.89 0.03 0.02 -0.55 8.43 7.05 1oehA2 GLY 63 HA2 -1.21 0.16 0.78 -0.51 4.01 3.24 1oehA2 GLY 63 HA3 -0.44 0.09 0.31 -0.51 4.01 3.46 1oehA2 GLY 64 H -1.44 -0.06 0.02 -0.55 8.43 6.40 1oehA2 GLY 64 HA2 -0.32 0.15 0.51 -0.51 4.01 3.84 1oehA2 GLY 64 HA3 -0.15 0.07 0.31 -0.51 4.01 3.72 1oehA2 TRP 65 H -0.35 -0.17 0.00 -0.55 7.97 6.90 1oehA2 TRP 65 HA 0.02 0.28 0.72 -0.75 4.62 4.90 1oehA2 TRP 65 HB2 0.02 -0.07 0.16 -0.04 3.23 3.29 1oehA2 TRP 65 HB3 0.02 0.13 -0.12 -0.04 3.23 3.22 1oehA2 TRP 65 HD1 0.03 -0.18 -0.16 -0.04 7.22 6.87 1oehA2 TRP 65 HE1 -0.01 0.25 -0.21 -0.04 10.20 10.19 1oehA2 TRP 65 HE3 0.01 0.04 -0.06 -0.04 7.59 7.54 1oehA2 TRP 65 HZ2 -0.02 0.17 0.15 -0.04 7.44 7.70 1oehA2 TRP 65 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.10 1oehA2 TRP 65 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 1oehA2 GLY 66 H 0.31 0.14 0.10 -0.55 8.43 8.43 1oehA2 GLY 66 HA2 0.09 0.04 0.30 -0.51 4.01 3.93 1oehA2 GLY 66 HA3 0.12 0.11 0.24 -0.51 4.01 3.97 1oehA2 GLN 67 H 0.44 -0.06 -0.28 -0.55 8.47 8.02 1oehA2 GLN 67 HA 0.13 0.07 0.28 -0.75 4.36 4.10 1oehA2 GLN 67 HB2 0.48 -0.21 -0.18 -0.04 2.15 2.20 1oehA2 GLN 67 HB3 0.21 0.18 -0.38 -0.04 2.02 1.98 1oehA2 GLN 67 HG2 0.15 -0.09 -0.01 -0.04 2.40 2.41 1oehA2 GLN 67 HG3 0.23 0.04 -0.00 -0.04 2.39 2.62 1oehA2 GLN 67 HE21 0.10 0.62 0.13 -0.04 6.97 7.77 1oehA2 GLN 67 HE22 0.07 -0.07 0.04 -0.04 7.69 7.69 1oehA2 PRO 68 HA 0.09 0.06 0.35 -0.51 4.44 4.42 1oehA2 PRO 68 HB2 -0.03 0.09 -0.01 -0.04 2.28 2.29 1oehA2 PRO 68 HB3 0.07 -0.08 -0.01 -0.04 2.02 1.96 1oehA2 PRO 68 HG2 0.07 0.33 -0.14 -0.04 2.03 2.24 1oehA2 PRO 68 HG3 0.11 -0.12 -0.10 -0.04 2.03 1.88 1oehA2 PRO 68 HD2 0.30 -0.05 -0.34 -0.04 3.68 3.55 1oehA2 PRO 68 HD3 0.29 -0.07 -0.21 -0.04 3.65 3.62