============================================================================= 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 -0.038 3.902 -6.035 -99.200 -91.000 TRP 5 1.040 2.398 -3.442 -4.271 -99.200 -91.000 TRP6 5 1.020 4.745 -3.201 -4.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA5 HIS 61 H 0.11 0.26 -0.06 -0.55 8.41 8.17 1oehA5 HIS 61 HA -0.04 -0.10 -0.03 -0.75 4.63 3.71 1oehA5 HIS 61 HB2 -0.04 0.07 0.03 -0.04 3.26 3.29 1oehA5 HIS 61 HB3 -0.03 0.03 0.09 -0.04 3.20 3.24 1oehA5 HIS 61 HD2 -0.19 -0.20 -0.27 -0.04 6.97 6.27 1oehA5 HIS 61 HE1 -0.11 0.05 -0.05 -0.04 7.75 7.60 1oehA5 GLY 62 H 0.13 0.18 -0.18 -0.55 8.43 8.01 1oehA5 GLY 62 HA2 0.19 0.02 0.37 -0.51 4.01 4.07 1oehA5 GLY 62 HA3 0.05 0.17 0.35 -0.51 4.01 4.06 1oehA5 GLY 63 H -0.32 0.55 -0.50 -0.55 8.43 7.62 1oehA5 GLY 63 HA2 -0.16 0.17 0.51 -0.51 4.01 4.02 1oehA5 GLY 63 HA3 -0.34 0.09 0.24 -0.51 4.01 3.49 1oehA5 GLY 64 H -0.73 -0.06 -0.19 -0.55 8.43 6.90 1oehA5 GLY 64 HA2 -0.62 0.23 0.81 -0.51 4.01 3.93 1oehA5 GLY 64 HA3 -0.19 0.05 0.13 -0.51 4.01 3.49 1oehA5 TRP 65 H -0.85 -0.14 -0.05 -0.55 7.97 6.38 1oehA5 TRP 65 HA 0.02 0.29 0.69 -0.75 4.62 4.86 1oehA5 TRP 65 HB2 0.02 -0.04 0.13 -0.04 3.23 3.29 1oehA5 TRP 65 HB3 0.02 0.14 -0.17 -0.04 3.23 3.18 1oehA5 TRP 65 HD1 0.04 -0.32 -0.02 -0.04 7.22 6.88 1oehA5 TRP 65 HE1 0.03 0.50 -0.02 -0.04 10.20 10.66 1oehA5 TRP 65 HE3 0.02 0.02 -0.11 -0.04 7.59 7.48 1oehA5 TRP 65 HZ2 0.00 0.07 0.06 -0.04 7.44 7.54 1oehA5 TRP 65 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.07 1oehA5 TRP 65 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1oehA5 GLY 66 H 0.45 0.16 0.11 -0.55 8.43 8.60 1oehA5 GLY 66 HA2 0.14 0.05 0.32 -0.51 4.01 4.01 1oehA5 GLY 66 HA3 0.13 0.13 0.33 -0.51 4.01 4.09 1oehA5 GLN 67 H 0.49 -0.05 -0.25 -0.55 8.47 8.10 1oehA5 GLN 67 HA 0.14 0.16 0.35 -0.75 4.36 4.24 1oehA5 GLN 67 HB2 0.32 -0.11 -0.01 -0.04 2.15 2.31 1oehA5 GLN 67 HB3 0.16 -0.07 0.04 -0.04 2.02 2.11 1oehA5 GLN 67 HG2 0.19 0.05 0.08 -0.04 2.40 2.69 1oehA5 GLN 67 HG3 0.14 0.06 0.01 -0.04 2.39 2.56 1oehA5 GLN 67 HE21 0.38 0.18 0.13 -0.04 6.97 7.62 1oehA5 GLN 67 HE22 0.03 -0.05 0.05 -0.04 7.69 7.69 1oehA5 PRO 68 HA 0.04 -0.04 0.46 -0.51 4.44 4.40 1oehA5 PRO 68 HB2 -0.15 0.13 -0.04 -0.04 2.28 2.18 1oehA5 PRO 68 HB3 -0.20 -0.02 -0.00 -0.04 2.02 1.76 1oehA5 PRO 68 HG2 -0.06 0.39 -0.29 -0.04 2.03 2.04 1oehA5 PRO 68 HG3 -0.12 -0.07 -0.20 -0.04 2.03 1.59 1oehA5 PRO 68 HD2 0.15 -0.05 -0.35 -0.04 3.68 3.39 1oehA5 PRO 68 HD3 0.15 -0.13 -0.16 -0.04 3.65 3.46