============================================================================= 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 0.506 3.987 -4.761 -99.200 -91.000 TRP 5 1.040 2.237 -3.300 -3.667 -99.200 -91.000 TRP6 5 1.020 4.622 -3.464 -3.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA3 HIS 61 H 0.14 0.07 -0.05 -0.55 8.41 8.02 1oehA3 HIS 61 HA 0.03 -0.06 -0.03 -0.75 4.63 3.81 1oehA3 HIS 61 HB2 -0.00 0.06 0.03 -0.04 3.26 3.30 1oehA3 HIS 61 HB3 0.00 0.04 0.02 -0.04 3.20 3.22 1oehA3 HIS 61 HD2 -0.05 0.08 -0.07 -0.04 6.97 6.88 1oehA3 HIS 61 HE1 -0.10 0.13 -0.00 -0.04 7.75 7.73 1oehA3 GLY 62 H -1.31 -0.02 0.09 -0.55 8.43 6.64 1oehA3 GLY 62 HA2 0.14 0.14 0.50 -0.51 4.01 4.27 1oehA3 GLY 62 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 1oehA3 GLY 63 H -1.16 0.03 0.02 -0.55 8.43 6.77 1oehA3 GLY 63 HA2 -1.19 0.17 0.77 -0.51 4.01 3.25 1oehA3 GLY 63 HA3 -0.47 0.08 0.31 -0.51 4.01 3.42 1oehA3 GLY 64 H -1.31 -0.07 0.01 -0.55 8.43 6.51 1oehA3 GLY 64 HA2 -0.31 0.17 0.59 -0.51 4.01 3.95 1oehA3 GLY 64 HA3 -0.11 0.05 0.30 -0.51 4.01 3.75 1oehA3 TRP 65 H -0.28 -0.19 0.03 -0.55 7.97 6.98 1oehA3 TRP 65 HA 0.03 0.27 0.74 -0.75 4.62 4.91 1oehA3 TRP 65 HB2 0.01 -0.08 0.16 -0.04 3.23 3.28 1oehA3 TRP 65 HB3 0.02 0.13 -0.12 -0.04 3.23 3.22 1oehA3 TRP 65 HD1 0.02 -0.20 -0.16 -0.04 7.22 6.84 1oehA3 TRP 65 HE1 -0.04 0.22 -0.29 -0.04 10.20 10.06 1oehA3 TRP 65 HE3 0.01 0.04 -0.07 -0.04 7.59 7.53 1oehA3 TRP 65 HZ2 -0.03 0.18 0.15 -0.04 7.44 7.69 1oehA3 TRP 65 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.09 1oehA3 TRP 65 HH2 -0.01 0.02 0.02 -0.04 7.19 7.18 1oehA3 GLY 66 H 0.29 0.13 0.10 -0.55 8.43 8.41 1oehA3 GLY 66 HA2 0.08 0.03 0.29 -0.51 4.01 3.90 1oehA3 GLY 66 HA3 0.12 0.15 0.23 -0.51 4.01 4.00 1oehA3 GLN 67 H 0.45 -0.10 -0.37 -0.55 8.47 7.91 1oehA3 GLN 67 HA 0.12 0.08 0.43 -0.75 4.36 4.24 1oehA3 GLN 67 HB2 0.50 -0.21 -0.14 -0.04 2.15 2.25 1oehA3 GLN 67 HB3 0.21 0.18 -0.40 -0.04 2.02 1.96 1oehA3 GLN 67 HG2 0.12 -0.08 -0.00 -0.04 2.40 2.40 1oehA3 GLN 67 HG3 0.19 0.04 0.05 -0.04 2.39 2.63 1oehA3 GLN 67 HE21 0.09 0.54 0.10 -0.04 6.97 7.66 1oehA3 GLN 67 HE22 0.06 -0.08 0.05 -0.04 7.69 7.68 1oehA3 PRO 68 HA 0.10 0.08 0.39 -0.51 4.44 4.50 1oehA3 PRO 68 HB2 0.02 0.09 -0.00 -0.04 2.28 2.35 1oehA3 PRO 68 HB3 0.12 -0.07 0.00 -0.04 2.02 2.03 1oehA3 PRO 68 HG2 0.10 0.32 -0.08 -0.04 2.03 2.33 1oehA3 PRO 68 HG3 0.18 -0.11 -0.07 -0.04 2.03 1.99 1oehA3 PRO 68 HD2 0.32 -0.08 -0.25 -0.04 3.68 3.62 1oehA3 PRO 68 HD3 0.28 -0.06 -0.23 -0.04 3.65 3.61