============================================================================= 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 -0.716 3.806 -6.340 -99.200 -91.000 TRP 5 1.040 2.318 -3.458 -4.030 -99.200 -91.000 TRP6 5 1.020 4.705 -3.424 -4.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA17 HIS 61 H 0.06 0.24 -0.17 -0.55 8.41 8.00 1oehA17 HIS 61 HA -0.03 -0.06 -0.05 -0.75 4.63 3.74 1oehA17 HIS 61 HB2 -0.02 0.01 0.03 -0.04 3.26 3.24 1oehA17 HIS 61 HB3 -0.03 0.01 0.07 -0.04 3.20 3.21 1oehA17 HIS 61 HD2 -0.04 0.00 0.02 -0.04 6.97 6.91 1oehA17 HIS 61 HE1 -0.16 0.02 0.07 -0.04 7.75 7.65 1oehA17 GLY 62 H 0.15 0.18 -0.19 -0.55 8.43 8.02 1oehA17 GLY 62 HA2 0.23 0.01 0.32 -0.51 4.01 4.07 1oehA17 GLY 62 HA3 0.12 0.11 0.30 -0.51 4.01 4.03 1oehA17 GLY 63 H -0.05 0.75 -0.32 -0.55 8.43 8.27 1oehA17 GLY 63 HA2 -0.75 0.07 0.77 -0.51 4.01 3.59 1oehA17 GLY 63 HA3 -0.30 0.06 0.32 -0.51 4.01 3.58 1oehA17 GLY 64 H -2.13 0.03 -0.02 -0.55 8.43 5.77 1oehA17 GLY 64 HA2 -0.42 0.08 0.27 -0.51 4.01 3.42 1oehA17 GLY 64 HA3 -0.10 0.11 0.48 -0.51 4.01 3.99 1oehA17 TRP 65 H -0.59 -0.06 -0.03 -0.55 7.97 6.74 1oehA17 TRP 65 HA 0.01 0.28 0.79 -0.75 4.62 4.94 1oehA17 TRP 65 HB2 0.01 -0.06 0.16 -0.04 3.23 3.30 1oehA17 TRP 65 HB3 0.02 0.12 -0.11 -0.04 3.23 3.21 1oehA17 TRP 65 HD1 0.03 -0.05 -0.16 -0.04 7.22 6.99 1oehA17 TRP 65 HE1 0.03 0.58 -0.04 -0.04 10.20 10.74 1oehA17 TRP 65 HE3 0.02 0.04 -0.06 -0.04 7.59 7.55 1oehA17 TRP 65 HZ2 0.01 0.12 0.11 -0.04 7.44 7.64 1oehA17 TRP 65 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.11 1oehA17 TRP 65 HH2 0.01 0.03 0.01 -0.04 7.19 7.19 1oehA17 GLY 66 H 0.37 0.14 0.08 -0.55 8.43 8.47 1oehA17 GLY 66 HA2 0.10 0.00 0.35 -0.51 4.01 3.96 1oehA17 GLY 66 HA3 0.11 0.17 0.32 -0.51 4.01 4.10 1oehA17 GLN 67 H 0.29 0.17 -0.87 -0.55 8.47 7.52 1oehA17 GLN 67 HA 0.12 0.19 0.81 -0.75 4.36 4.74 1oehA17 GLN 67 HB2 0.45 -0.09 -0.12 -0.04 2.15 2.35 1oehA17 GLN 67 HB3 0.20 -0.27 -0.03 -0.04 2.02 1.88 1oehA17 GLN 67 HG2 0.21 -0.02 -0.15 -0.04 2.40 2.39 1oehA17 GLN 67 HG3 0.27 0.08 0.03 -0.04 2.39 2.73 1oehA17 GLN 67 HE21 0.11 -0.12 0.04 -0.04 6.97 6.96 1oehA17 GLN 67 HE22 0.07 0.04 0.08 -0.04 7.69 7.85 1oehA17 PRO 68 HA -0.07 0.12 0.48 -0.51 4.44 4.47 1oehA17 PRO 68 HB2 -0.30 0.11 -0.01 -0.04 2.28 2.03 1oehA17 PRO 68 HB3 -0.60 0.03 0.03 -0.04 2.02 1.43 1oehA17 PRO 68 HG2 -0.11 0.32 -0.15 -0.04 2.03 2.06 1oehA17 PRO 68 HG3 -0.19 0.05 -0.19 -0.04 2.03 1.66 1oehA17 PRO 68 HD2 0.14 -0.22 -0.14 -0.04 3.68 3.42 1oehA17 PRO 68 HD3 0.10 -0.01 -0.27 -0.04 3.65 3.43