============================================================================= 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 0.152 4.019 -4.528 -99.200 -91.000 TRP 5 1.040 2.237 -3.228 -3.609 -99.200 -91.000 TRP6 5 1.020 4.610 -3.481 -3.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA14 HIS 61 H 0.13 0.41 -0.45 -0.55 8.41 7.96 1oehA14 HIS 61 HA 0.06 -0.13 -0.19 -0.75 4.63 3.62 1oehA14 HIS 61 HB2 0.01 0.02 0.00 -0.04 3.26 3.26 1oehA14 HIS 61 HB3 0.02 0.05 -0.03 -0.04 3.20 3.19 1oehA14 HIS 61 HD2 -0.03 0.05 -0.08 -0.04 6.97 6.86 1oehA14 HIS 61 HE1 -0.06 0.11 -0.00 -0.04 7.75 7.76 1oehA14 GLY 62 H -1.87 -0.09 0.05 -0.55 8.43 5.97 1oehA14 GLY 62 HA2 0.11 0.09 0.09 -0.51 4.01 3.78 1oehA14 GLY 62 HA3 -0.12 0.12 0.47 -0.51 4.01 3.97 1oehA14 GLY 63 H -0.82 0.00 0.02 -0.55 8.43 7.08 1oehA14 GLY 63 HA2 -1.00 0.17 0.76 -0.51 4.01 3.43 1oehA14 GLY 63 HA3 -0.32 0.09 0.33 -0.51 4.01 3.59 1oehA14 GLY 64 H -1.42 -0.04 0.01 -0.55 8.43 6.43 1oehA14 GLY 64 HA2 -0.34 0.16 0.50 -0.51 4.01 3.82 1oehA14 GLY 64 HA3 -0.12 0.05 0.34 -0.51 4.01 3.77 1oehA14 TRP 65 H -0.21 -0.18 0.02 -0.55 7.97 7.05 1oehA14 TRP 65 HA 0.02 0.28 0.78 -0.75 4.62 4.96 1oehA14 TRP 65 HB2 0.01 -0.04 0.16 -0.04 3.23 3.32 1oehA14 TRP 65 HB3 0.01 0.13 -0.07 -0.04 3.23 3.27 1oehA14 TRP 65 HD1 0.01 -0.18 -0.01 -0.04 7.22 6.99 1oehA14 TRP 65 HE1 -0.05 0.24 -0.38 -0.04 10.20 9.97 1oehA14 TRP 65 HE3 0.01 0.04 -0.05 -0.04 7.59 7.54 1oehA14 TRP 65 HZ2 -0.03 0.19 0.16 -0.04 7.44 7.72 1oehA14 TRP 65 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 1oehA14 TRP 65 HH2 -0.01 0.02 0.02 -0.04 7.19 7.19 1oehA14 GLY 66 H 0.31 0.11 0.12 -0.55 8.43 8.43 1oehA14 GLY 66 HA2 0.08 0.02 0.29 -0.51 4.01 3.89 1oehA14 GLY 66 HA3 0.13 0.25 0.58 -0.51 4.01 4.46 1oehA14 GLN 67 H 0.42 -0.13 -0.13 -0.55 8.47 8.09 1oehA14 GLN 67 HA 0.10 0.13 0.47 -0.75 4.36 4.30 1oehA14 GLN 67 HB2 0.43 -0.21 -0.20 -0.04 2.15 2.13 1oehA14 GLN 67 HB3 0.14 0.21 -0.43 -0.04 2.02 1.91 1oehA14 GLN 67 HG2 0.17 0.05 -0.04 -0.04 2.40 2.53 1oehA14 GLN 67 HG3 0.05 0.08 -0.01 -0.04 2.39 2.47 1oehA14 GLN 67 HE21 -0.71 0.05 -0.01 -0.04 6.97 6.27 1oehA14 GLN 67 HE22 -0.57 -0.01 0.01 -0.04 7.69 7.08 1oehA14 PRO 68 HA 0.14 0.14 0.43 -0.51 4.44 4.65 1oehA14 PRO 68 HB2 0.07 0.12 -0.02 -0.04 2.28 2.41 1oehA14 PRO 68 HB3 0.24 -0.05 -0.01 -0.04 2.02 2.16 1oehA14 PRO 68 HG2 0.11 0.31 -0.16 -0.04 2.03 2.26 1oehA14 PRO 68 HG3 0.19 -0.11 -0.11 -0.04 2.03 1.96 1oehA14 PRO 68 HD2 0.27 0.18 -0.67 -0.04 3.68 3.42 1oehA14 PRO 68 HD3 0.30 -0.13 -0.16 -0.04 3.65 3.62