============================================================================= 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 -0.921 3.856 -6.055 -99.200 -91.000 TRP 5 1.040 2.279 -3.523 -3.661 -99.200 -91.000 TRP6 5 1.020 4.640 -3.906 -3.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA7 HIS 61 H 0.11 0.32 -0.07 -0.55 8.41 8.23 1oehA7 HIS 61 HA 0.04 -0.07 -0.13 -0.75 4.63 3.72 1oehA7 HIS 61 HB2 0.01 0.02 0.03 -0.04 3.26 3.28 1oehA7 HIS 61 HB3 0.01 0.01 0.07 -0.04 3.20 3.25 1oehA7 HIS 61 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 1oehA7 HIS 61 HE1 -0.09 0.10 -0.05 -0.04 7.75 7.67 1oehA7 GLY 62 H 0.21 0.20 -0.23 -0.55 8.43 8.06 1oehA7 GLY 62 HA2 0.31 -0.01 0.33 -0.51 4.01 4.13 1oehA7 GLY 62 HA3 0.17 0.12 0.33 -0.51 4.01 4.11 1oehA7 GLY 63 H 0.06 0.64 -0.54 -0.55 8.43 8.05 1oehA7 GLY 63 HA2 -0.38 0.12 0.77 -0.51 4.01 4.01 1oehA7 GLY 63 HA3 -0.19 0.07 0.28 -0.51 4.01 3.66 1oehA7 GLY 64 H -1.23 -0.01 -0.04 -0.55 8.43 6.61 1oehA7 GLY 64 HA2 -0.38 0.08 0.21 -0.51 4.01 3.41 1oehA7 GLY 64 HA3 -0.10 0.11 0.48 -0.51 4.01 4.00 1oehA7 TRP 65 H -0.36 -0.14 -0.02 -0.55 7.97 6.90 1oehA7 TRP 65 HA 0.01 0.28 0.85 -0.75 4.62 5.01 1oehA7 TRP 65 HB2 0.01 -0.07 0.19 -0.04 3.23 3.32 1oehA7 TRP 65 HB3 0.01 0.12 0.01 -0.04 3.23 3.33 1oehA7 TRP 65 HD1 0.03 -0.27 0.01 -0.04 7.22 6.96 1oehA7 TRP 65 HE1 0.03 0.52 -0.08 -0.04 10.20 10.64 1oehA7 TRP 65 HE3 0.01 0.03 -0.03 -0.04 7.59 7.56 1oehA7 TRP 65 HZ2 0.01 0.11 0.10 -0.04 7.44 7.62 1oehA7 TRP 65 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1oehA7 TRP 65 HH2 0.01 0.02 0.01 -0.04 7.19 7.18 1oehA7 GLY 66 H 0.36 0.11 0.12 -0.55 8.43 8.48 1oehA7 GLY 66 HA2 0.10 -0.00 0.30 -0.51 4.01 3.90 1oehA7 GLY 66 HA3 0.11 0.36 0.69 -0.51 4.01 4.66 1oehA7 GLN 67 H 0.47 -0.08 -0.11 -0.55 8.47 8.20 1oehA7 GLN 67 HA 0.11 0.16 0.70 -0.75 4.36 4.58 1oehA7 GLN 67 HB2 0.53 -0.06 -0.01 -0.04 2.15 2.57 1oehA7 GLN 67 HB3 0.23 -0.20 0.06 -0.04 2.02 2.07 1oehA7 GLN 67 HG2 0.20 0.10 0.07 -0.04 2.40 2.73 1oehA7 GLN 67 HG3 0.08 0.05 0.07 -0.04 2.39 2.55 1oehA7 GLN 67 HE21 -1.00 0.06 0.04 -0.04 6.97 6.02 1oehA7 GLN 67 HE22 -0.49 0.01 0.01 -0.04 7.69 7.18 1oehA7 PRO 68 HA -0.02 0.07 0.48 -0.51 4.44 4.46 1oehA7 PRO 68 HB2 -0.24 0.13 -0.06 -0.04 2.28 2.06 1oehA7 PRO 68 HB3 -0.65 0.04 -0.03 -0.04 2.02 1.34 1oehA7 PRO 68 HG2 -0.04 0.34 -0.21 -0.04 2.03 2.08 1oehA7 PRO 68 HG3 0.02 0.04 -0.26 -0.04 2.03 1.78 1oehA7 PRO 68 HD2 0.21 0.13 -0.66 -0.04 3.68 3.32 1oehA7 PRO 68 HD3 0.29 -0.08 -0.22 -0.04 3.65 3.60