============================================================================= 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 0.243 4.346 -4.151 -99.200 -91.000 TRP 5 1.040 2.307 -3.458 -3.738 -99.200 -91.000 TRP6 5 1.020 4.701 -3.571 -3.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA6 HIS 61 H 0.12 0.34 -0.26 -0.55 8.41 8.05 1oehA6 HIS 61 HA 0.02 -0.11 -0.14 -0.75 4.63 3.65 1oehA6 HIS 61 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 1oehA6 HIS 61 HB3 0.01 0.04 -0.01 -0.04 3.20 3.19 1oehA6 HIS 61 HD2 -0.07 0.07 -0.09 -0.04 6.97 6.83 1oehA6 HIS 61 HE1 -0.05 0.09 0.02 -0.04 7.75 7.77 1oehA6 GLY 62 H -1.87 -0.06 0.06 -0.55 8.43 6.01 1oehA6 GLY 62 HA2 0.06 0.13 0.24 -0.51 4.01 3.92 1oehA6 GLY 62 HA3 -0.16 0.09 0.40 -0.51 4.01 3.83 1oehA6 GLY 63 H -0.69 0.03 0.03 -0.55 8.43 7.26 1oehA6 GLY 63 HA2 -0.77 0.17 0.81 -0.51 4.01 3.72 1oehA6 GLY 63 HA3 -0.25 0.08 0.32 -0.51 4.01 3.65 1oehA6 GLY 64 H -1.53 -0.01 0.03 -0.55 8.43 6.36 1oehA6 GLY 64 HA2 -0.42 0.12 0.35 -0.51 4.01 3.55 1oehA6 GLY 64 HA3 -0.20 0.07 0.43 -0.51 4.01 3.80 1oehA6 TRP 65 H -0.54 -0.14 0.04 -0.55 7.97 6.78 1oehA6 TRP 65 HA 0.02 0.28 0.80 -0.75 4.62 4.96 1oehA6 TRP 65 HB2 0.01 -0.09 0.18 -0.04 3.23 3.29 1oehA6 TRP 65 HB3 0.01 0.12 -0.05 -0.04 3.23 3.27 1oehA6 TRP 65 HD1 0.00 -0.16 -0.13 -0.04 7.22 6.89 1oehA6 TRP 65 HE1 -0.04 0.41 -0.14 -0.04 10.20 10.39 1oehA6 TRP 65 HE3 0.01 0.04 -0.05 -0.04 7.59 7.54 1oehA6 TRP 65 HZ2 -0.02 0.14 0.13 -0.04 7.44 7.65 1oehA6 TRP 65 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 1oehA6 TRP 65 HH2 -0.00 0.02 0.01 -0.04 7.19 7.18 1oehA6 GLY 66 H 0.35 0.13 0.10 -0.55 8.43 8.46 1oehA6 GLY 66 HA2 0.11 0.01 0.30 -0.51 4.01 3.92 1oehA6 GLY 66 HA3 0.13 0.17 0.29 -0.51 4.01 4.09 1oehA6 GLN 67 H 0.42 -0.12 -0.71 -0.55 8.47 7.51 1oehA6 GLN 67 HA 0.12 0.14 0.60 -0.75 4.36 4.47 1oehA6 GLN 67 HB2 0.46 -0.21 -0.20 -0.04 2.15 2.16 1oehA6 GLN 67 HB3 0.14 0.13 -0.60 -0.04 2.02 1.65 1oehA6 GLN 67 HG2 0.14 -0.08 -0.09 -0.04 2.40 2.33 1oehA6 GLN 67 HG3 0.21 0.04 -0.02 -0.04 2.39 2.57 1oehA6 GLN 67 HE21 0.05 0.55 0.09 -0.04 6.97 7.62 1oehA6 GLN 67 HE22 0.05 -0.06 0.06 -0.04 7.69 7.70 1oehA6 PRO 68 HA 0.11 0.11 0.49 -0.51 4.44 4.64 1oehA6 PRO 68 HB2 0.05 0.10 -0.00 -0.04 2.28 2.39 1oehA6 PRO 68 HB3 0.18 -0.03 0.02 -0.04 2.02 2.15 1oehA6 PRO 68 HG2 0.06 0.31 -0.08 -0.04 2.03 2.28 1oehA6 PRO 68 HG3 0.11 -0.04 -0.10 -0.04 2.03 1.96 1oehA6 PRO 68 HD2 0.20 -0.18 -0.16 -0.04 3.68 3.50 1oehA6 PRO 68 HD3 0.14 -0.05 -0.23 -0.04 3.65 3.46