============================================================================= 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 -0.715 3.888 -6.485 -99.200 -91.000 TRP 5 1.040 2.409 -3.489 -4.344 -99.200 -91.000 TRP6 5 1.020 4.766 -3.324 -4.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA20 HIS 61 H 0.05 0.29 -0.09 -0.55 8.41 8.12 1oehA20 HIS 61 HA -0.04 -0.09 -0.03 -0.75 4.63 3.72 1oehA20 HIS 61 HB2 -0.03 0.06 0.03 -0.04 3.26 3.29 1oehA20 HIS 61 HB3 -0.03 0.01 0.07 -0.04 3.20 3.21 1oehA20 HIS 61 HD2 -0.17 -0.23 -0.32 -0.04 6.97 6.21 1oehA20 HIS 61 HE1 -0.08 0.03 -0.02 -0.04 7.75 7.64 1oehA20 GLY 62 H 0.13 0.23 -0.18 -0.55 8.43 8.07 1oehA20 GLY 62 HA2 0.20 0.03 0.37 -0.51 4.01 4.10 1oehA20 GLY 62 HA3 0.12 0.14 0.34 -0.51 4.01 4.10 1oehA20 GLY 63 H -0.00 0.74 -0.29 -0.55 8.43 8.34 1oehA20 GLY 63 HA2 -0.19 0.15 0.64 -0.51 4.01 4.09 1oehA20 GLY 63 HA3 -0.20 0.08 0.27 -0.51 4.01 3.65 1oehA20 GLY 64 H -0.89 -0.11 -0.16 -0.55 8.43 6.72 1oehA20 GLY 64 HA2 -0.61 0.19 0.62 -0.51 4.01 3.71 1oehA20 GLY 64 HA3 -0.11 0.06 0.24 -0.51 4.01 3.69 1oehA20 TRP 65 H -0.73 -0.17 -0.03 -0.55 7.97 6.49 1oehA20 TRP 65 HA 0.00 0.29 0.77 -0.75 4.62 4.93 1oehA20 TRP 65 HB2 0.01 -0.03 0.13 -0.04 3.23 3.31 1oehA20 TRP 65 HB3 0.02 0.15 -0.17 -0.04 3.23 3.18 1oehA20 TRP 65 HD1 0.02 -0.22 -0.03 -0.04 7.22 6.95 1oehA20 TRP 65 HE1 0.04 0.60 0.07 -0.04 10.20 10.86 1oehA20 TRP 65 HE3 0.02 0.03 -0.10 -0.04 7.59 7.49 1oehA20 TRP 65 HZ2 0.02 0.07 0.06 -0.04 7.44 7.55 1oehA20 TRP 65 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.07 1oehA20 TRP 65 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1oehA20 GLY 66 H 0.43 0.18 0.11 -0.55 8.43 8.60 1oehA20 GLY 66 HA2 0.12 0.06 0.33 -0.51 4.01 4.00 1oehA20 GLY 66 HA3 0.11 0.13 0.31 -0.51 4.01 4.06 1oehA20 GLN 67 H 0.39 -0.12 -0.61 -0.55 8.47 7.59 1oehA20 GLN 67 HA 0.12 0.23 0.68 -0.75 4.36 4.63 1oehA20 GLN 67 HB2 0.33 -0.10 -0.07 -0.04 2.15 2.27 1oehA20 GLN 67 HB3 0.16 -0.14 0.06 -0.04 2.02 2.06 1oehA20 GLN 67 HG2 0.20 0.05 0.06 -0.04 2.40 2.67 1oehA20 GLN 67 HG3 0.14 0.08 -0.05 -0.04 2.39 2.52 1oehA20 GLN 67 HE21 0.38 0.18 0.12 -0.04 6.97 7.61 1oehA20 GLN 67 HE22 -0.04 -0.07 0.04 -0.04 7.69 7.57 1oehA20 PRO 68 HA -0.08 -0.02 0.47 -0.51 4.44 4.30 1oehA20 PRO 68 HB2 -0.33 0.13 -0.03 -0.04 2.28 2.01 1oehA20 PRO 68 HB3 -0.76 0.02 0.01 -0.04 2.02 1.24 1oehA20 PRO 68 HG2 -0.16 0.35 -0.26 -0.04 2.03 1.92 1oehA20 PRO 68 HG3 -0.32 -0.01 -0.16 -0.04 2.03 1.49 1oehA20 PRO 68 HD2 0.09 -0.18 -0.21 -0.04 3.68 3.34 1oehA20 PRO 68 HD3 0.05 -0.05 -0.22 -0.04 3.65 3.39