============================================================================= 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 0.598 4.316 -4.322 -99.200 -91.000 TRP 5 1.040 2.264 -3.415 -3.785 -99.200 -91.000 TRP6 5 1.020 4.659 -3.421 -3.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA15 HIS 61 H 0.12 0.10 -0.11 -0.55 8.41 7.97 1oehA15 HIS 61 HA -0.00 -0.08 -0.01 -0.75 4.63 3.78 1oehA15 HIS 61 HB2 -0.02 0.07 0.03 -0.04 3.26 3.30 1oehA15 HIS 61 HB3 -0.01 0.04 0.02 -0.04 3.20 3.21 1oehA15 HIS 61 HD2 -0.10 0.06 -0.07 -0.04 6.97 6.81 1oehA15 HIS 61 HE1 -0.08 0.10 0.03 -0.04 7.75 7.75 1oehA15 GLY 62 H -1.64 -0.01 0.09 -0.55 8.43 6.32 1oehA15 GLY 62 HA2 0.05 0.17 0.55 -0.51 4.01 4.27 1oehA15 GLY 62 HA3 -0.15 0.09 0.35 -0.51 4.01 3.78 1oehA15 GLY 63 H -0.98 0.04 0.04 -0.55 8.43 6.98 1oehA15 GLY 63 HA2 -1.08 0.18 0.81 -0.51 4.01 3.41 1oehA15 GLY 63 HA3 -0.39 0.08 0.32 -0.51 4.01 3.51 1oehA15 GLY 64 H -1.54 -0.07 0.04 -0.55 8.43 6.31 1oehA15 GLY 64 HA2 -0.40 0.15 0.47 -0.51 4.01 3.71 1oehA15 GLY 64 HA3 -0.19 0.07 0.34 -0.51 4.01 3.71 1oehA15 TRP 65 H -0.65 -0.18 0.04 -0.55 7.97 6.63 1oehA15 TRP 65 HA 0.02 0.29 0.61 -0.75 4.62 4.79 1oehA15 TRP 65 HB2 0.01 -0.07 0.14 -0.04 3.23 3.27 1oehA15 TRP 65 HB3 0.02 0.12 -0.11 -0.04 3.23 3.22 1oehA15 TRP 65 HD1 0.01 -0.12 -0.19 -0.04 7.22 6.88 1oehA15 TRP 65 HE1 -0.04 0.38 -0.11 -0.04 10.20 10.39 1oehA15 TRP 65 HE3 0.01 0.03 -0.06 -0.04 7.59 7.53 1oehA15 TRP 65 HZ2 -0.03 0.15 0.14 -0.04 7.44 7.66 1oehA15 TRP 65 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 1oehA15 TRP 65 HH2 -0.01 0.02 0.01 -0.04 7.19 7.18 1oehA15 GLY 66 H 0.33 0.16 0.07 -0.55 8.43 8.45 1oehA15 GLY 66 HA2 0.10 0.04 0.32 -0.51 4.01 3.96 1oehA15 GLY 66 HA3 0.13 0.12 0.26 -0.51 4.01 4.01 1oehA15 GLN 67 H 0.39 0.02 -0.97 -0.55 8.47 7.37 1oehA15 GLN 67 HA 0.13 0.19 0.76 -0.75 4.36 4.68 1oehA15 GLN 67 HB2 0.42 -0.23 -0.17 -0.04 2.15 2.13 1oehA15 GLN 67 HB3 0.15 0.20 -0.34 -0.04 2.02 1.99 1oehA15 GLN 67 HG2 0.19 -0.08 -0.09 -0.04 2.40 2.37 1oehA15 GLN 67 HG3 0.20 0.02 0.04 -0.04 2.39 2.61 1oehA15 GLN 67 HE21 0.07 0.52 0.12 -0.04 6.97 7.64 1oehA15 GLN 67 HE22 0.06 -0.06 0.05 -0.04 7.69 7.70 1oehA15 PRO 68 HA 0.09 0.04 0.15 -0.51 4.44 4.21 1oehA15 PRO 68 HB2 0.03 0.10 -0.00 -0.04 2.28 2.37 1oehA15 PRO 68 HB3 0.15 -0.07 -0.01 -0.04 2.02 2.06 1oehA15 PRO 68 HG2 0.04 0.29 -0.19 -0.04 2.03 2.13 1oehA15 PRO 68 HG3 0.10 -0.07 -0.11 -0.04 2.03 1.91 1oehA15 PRO 68 HD2 0.17 -0.19 -0.09 -0.04 3.68 3.53 1oehA15 PRO 68 HD3 0.14 -0.03 -0.21 -0.04 3.65 3.51