============================================================================= 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 -0.417 4.019 -6.277 -99.200 -91.000 TRP 5 1.040 2.384 -3.440 -4.282 -99.200 -91.000 TRP6 5 1.020 4.732 -3.220 -4.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA4 HIS 61 H 0.09 0.22 -0.15 -0.55 8.41 8.02 1oehA4 HIS 61 HA -0.04 -0.07 -0.03 -0.75 4.63 3.74 1oehA4 HIS 61 HB2 -0.03 0.05 0.03 -0.04 3.26 3.27 1oehA4 HIS 61 HB3 -0.03 0.03 0.08 -0.04 3.20 3.23 1oehA4 HIS 61 HD2 -0.19 -0.23 -0.27 -0.04 6.97 6.24 1oehA4 HIS 61 HE1 -0.09 0.04 -0.02 -0.04 7.75 7.63 1oehA4 GLY 62 H 0.14 0.19 -0.11 -0.55 8.43 8.10 1oehA4 GLY 62 HA2 0.21 0.02 0.37 -0.51 4.01 4.10 1oehA4 GLY 62 HA3 0.10 0.15 0.32 -0.51 4.01 4.07 1oehA4 GLY 63 H -0.11 0.65 -0.38 -0.55 8.43 8.04 1oehA4 GLY 63 HA2 -0.18 0.16 0.57 -0.51 4.01 4.05 1oehA4 GLY 63 HA3 -0.28 0.09 0.25 -0.51 4.01 3.56 1oehA4 GLY 64 H -0.75 -0.08 -0.17 -0.55 8.43 6.89 1oehA4 GLY 64 HA2 -0.58 0.23 0.82 -0.51 4.01 3.97 1oehA4 GLY 64 HA3 -0.14 0.05 0.17 -0.51 4.01 3.58 1oehA4 TRP 65 H -0.84 -0.17 -0.05 -0.55 7.97 6.38 1oehA4 TRP 65 HA 0.01 0.30 0.73 -0.75 4.62 4.90 1oehA4 TRP 65 HB2 0.01 -0.04 0.13 -0.04 3.23 3.29 1oehA4 TRP 65 HB3 0.02 0.14 -0.16 -0.04 3.23 3.19 1oehA4 TRP 65 HD1 0.03 -0.28 -0.03 -0.04 7.22 6.90 1oehA4 TRP 65 HE1 0.04 0.50 -0.02 -0.04 10.20 10.68 1oehA4 TRP 65 HE3 0.02 0.03 -0.11 -0.04 7.59 7.48 1oehA4 TRP 65 HZ2 0.01 0.07 0.07 -0.04 7.44 7.56 1oehA4 TRP 65 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.07 1oehA4 TRP 65 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1oehA4 GLY 66 H 0.45 0.16 0.10 -0.55 8.43 8.59 1oehA4 GLY 66 HA2 0.13 0.05 0.30 -0.51 4.01 3.98 1oehA4 GLY 66 HA3 0.12 0.15 0.31 -0.51 4.01 4.08 1oehA4 GLN 67 H 0.45 -0.09 -0.44 -0.55 8.47 7.84 1oehA4 GLN 67 HA 0.13 0.19 0.61 -0.75 4.36 4.53 1oehA4 GLN 67 HB2 0.31 -0.10 -0.02 -0.04 2.15 2.30 1oehA4 GLN 67 HB3 0.16 -0.12 0.06 -0.04 2.02 2.08 1oehA4 GLN 67 HG2 0.20 0.05 0.08 -0.04 2.40 2.68 1oehA4 GLN 67 HG3 0.14 0.07 -0.00 -0.04 2.39 2.56 1oehA4 GLN 67 HE21 0.40 0.20 0.13 -0.04 6.97 7.66 1oehA4 GLN 67 HE22 0.07 -0.05 0.04 -0.04 7.69 7.70 1oehA4 PRO 68 HA -0.02 0.10 0.49 -0.51 4.44 4.49 1oehA4 PRO 68 HB2 -0.29 0.12 -0.02 -0.04 2.28 2.05 1oehA4 PRO 68 HB3 -0.34 -0.04 0.00 -0.04 2.02 1.59 1oehA4 PRO 68 HG2 -0.12 0.37 -0.26 -0.04 2.03 1.98 1oehA4 PRO 68 HG3 -0.21 -0.05 -0.15 -0.04 2.03 1.58 1oehA4 PRO 68 HD2 0.11 -0.12 -0.27 -0.04 3.68 3.36 1oehA4 PRO 68 HD3 0.10 -0.09 -0.15 -0.04 3.65 3.46