============================================================================= 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 0.232 4.327 -4.226 -99.200 -91.000 TRP 5 1.040 2.315 -3.457 -3.776 -99.200 -91.000 TRP6 5 1.020 4.701 -3.475 -3.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA19 HIS 61 H 0.11 0.27 -0.32 -0.55 8.41 7.93 1oehA19 HIS 61 HA 0.01 -0.12 -0.12 -0.75 4.63 3.64 1oehA19 HIS 61 HB2 -0.01 0.06 0.01 -0.04 3.26 3.28 1oehA19 HIS 61 HB3 -0.00 0.04 -0.01 -0.04 3.20 3.18 1oehA19 HIS 61 HD2 -0.10 0.05 -0.08 -0.04 6.97 6.80 1oehA19 HIS 61 HE1 -0.06 0.09 0.02 -0.04 7.75 7.76 1oehA19 GLY 62 H -1.78 -0.05 0.07 -0.55 8.43 6.12 1oehA19 GLY 62 HA2 0.05 0.13 0.27 -0.51 4.01 3.94 1oehA19 GLY 62 HA3 -0.16 0.10 0.40 -0.51 4.01 3.84 1oehA19 GLY 63 H -0.67 0.04 0.04 -0.55 8.43 7.29 1oehA19 GLY 63 HA2 -0.83 0.17 0.82 -0.51 4.01 3.65 1oehA19 GLY 63 HA3 -0.27 0.08 0.31 -0.51 4.01 3.63 1oehA19 GLY 64 H -1.64 -0.03 0.04 -0.55 8.43 6.25 1oehA19 GLY 64 HA2 -0.46 0.12 0.33 -0.51 4.01 3.49 1oehA19 GLY 64 HA3 -0.24 0.08 0.44 -0.51 4.01 3.78 1oehA19 TRP 65 H -0.64 -0.15 0.04 -0.55 7.97 6.67 1oehA19 TRP 65 HA 0.02 0.29 0.77 -0.75 4.62 4.95 1oehA19 TRP 65 HB2 0.01 -0.09 0.18 -0.04 3.23 3.29 1oehA19 TRP 65 HB3 0.01 0.14 -0.08 -0.04 3.23 3.26 1oehA19 TRP 65 HD1 0.01 -0.24 -0.13 -0.04 7.22 6.82 1oehA19 TRP 65 HE1 -0.03 0.44 -0.08 -0.04 10.20 10.49 1oehA19 TRP 65 HE3 0.01 0.04 -0.06 -0.04 7.59 7.54 1oehA19 TRP 65 HZ2 -0.02 0.14 0.13 -0.04 7.44 7.64 1oehA19 TRP 65 HZ3 0.01 0.03 -0.03 -0.04 7.13 7.10 1oehA19 TRP 65 HH2 -0.00 0.03 0.01 -0.04 7.19 7.19 1oehA19 GLY 66 H 0.36 0.17 0.10 -0.55 8.43 8.51 1oehA19 GLY 66 HA2 0.12 0.05 0.30 -0.51 4.01 3.97 1oehA19 GLY 66 HA3 0.13 0.12 0.21 -0.51 4.01 3.96 1oehA19 GLN 67 H 0.46 -0.13 -0.69 -0.55 8.47 7.57 1oehA19 GLN 67 HA 0.13 0.15 0.51 -0.75 4.36 4.39 1oehA19 GLN 67 HB2 0.44 -0.20 -0.19 -0.04 2.15 2.16 1oehA19 GLN 67 HB3 0.14 0.14 -0.56 -0.04 2.02 1.69 1oehA19 GLN 67 HG2 0.17 -0.08 -0.06 -0.04 2.40 2.39 1oehA19 GLN 67 HG3 0.20 0.04 -0.00 -0.04 2.39 2.58 1oehA19 GLN 67 HE21 0.06 0.60 0.11 -0.04 6.97 7.69 1oehA19 GLN 67 HE22 0.05 -0.06 0.05 -0.04 7.69 7.70 1oehA19 PRO 68 HA 0.10 0.05 0.41 -0.51 4.44 4.49 1oehA19 PRO 68 HB2 0.02 0.10 -0.01 -0.04 2.28 2.35 1oehA19 PRO 68 HB3 0.15 -0.04 0.01 -0.04 2.02 2.10 1oehA19 PRO 68 HG2 0.03 0.31 -0.12 -0.04 2.03 2.21 1oehA19 PRO 68 HG3 0.08 -0.05 -0.11 -0.04 2.03 1.91 1oehA19 PRO 68 HD2 0.16 -0.17 -0.16 -0.04 3.68 3.47 1oehA19 PRO 68 HD3 0.13 -0.07 -0.22 -0.04 3.65 3.45