============================================================================= 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 0.354 4.426 -4.244 -99.200 -91.000 TRP 5 1.040 2.205 -3.312 -3.516 -99.200 -91.000 TRP6 5 1.020 4.603 -3.377 -3.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA13 HIS 61 H 0.14 0.06 -0.07 -0.55 8.41 7.99 1oehA13 HIS 61 HA 0.01 -0.16 0.12 -0.75 4.63 3.85 1oehA13 HIS 61 HB2 -0.01 0.01 0.00 -0.04 3.26 3.23 1oehA13 HIS 61 HB3 0.00 0.03 0.01 -0.04 3.20 3.20 1oehA13 HIS 61 HD2 -0.10 -0.06 -0.08 -0.04 6.97 6.69 1oehA13 HIS 61 HE1 -0.06 0.06 -0.06 -0.04 7.75 7.65 1oehA13 GLY 62 H -0.21 -0.01 -0.00 -0.55 8.43 7.66 1oehA13 GLY 62 HA2 0.12 0.04 0.24 -0.51 4.01 3.90 1oehA13 GLY 62 HA3 -0.21 0.22 0.70 -0.51 4.01 4.21 1oehA13 GLY 63 H -0.74 0.17 -0.06 -0.55 8.43 7.26 1oehA13 GLY 63 HA2 -1.06 0.16 0.78 -0.51 4.01 3.38 1oehA13 GLY 63 HA3 -0.32 0.09 0.33 -0.51 4.01 3.61 1oehA13 GLY 64 H -1.66 -0.00 0.04 -0.55 8.43 6.26 1oehA13 GLY 64 HA2 -0.36 0.14 0.43 -0.51 4.01 3.71 1oehA13 GLY 64 HA3 -0.19 0.06 0.41 -0.51 4.01 3.78 1oehA13 TRP 65 H -0.51 -0.14 0.09 -0.55 7.97 6.86 1oehA13 TRP 65 HA 0.02 0.28 0.79 -0.75 4.62 4.96 1oehA13 TRP 65 HB2 0.01 -0.08 0.18 -0.04 3.23 3.29 1oehA13 TRP 65 HB3 0.01 0.12 -0.06 -0.04 3.23 3.26 1oehA13 TRP 65 HD1 0.00 -0.09 -0.13 -0.04 7.22 6.96 1oehA13 TRP 65 HE1 -0.04 0.15 -0.17 -0.04 10.20 10.11 1oehA13 TRP 65 HE3 0.01 0.04 -0.05 -0.04 7.59 7.54 1oehA13 TRP 65 HZ2 -0.03 0.19 0.16 -0.04 7.44 7.72 1oehA13 TRP 65 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 1oehA13 TRP 65 HH2 -0.00 0.02 0.03 -0.04 7.19 7.19 1oehA13 GLY 66 H 0.33 0.14 0.10 -0.55 8.43 8.44 1oehA13 GLY 66 HA2 0.10 0.01 0.32 -0.51 4.01 3.93 1oehA13 GLY 66 HA3 0.13 0.19 0.27 -0.51 4.01 4.09 1oehA13 GLN 67 H 0.37 0.06 -0.84 -0.55 8.47 7.51 1oehA13 GLN 67 HA 0.12 0.16 0.73 -0.75 4.36 4.62 1oehA13 GLN 67 HB2 0.42 -0.21 -0.00 -0.04 2.15 2.31 1oehA13 GLN 67 HB3 0.14 -0.01 -0.16 -0.04 2.02 1.96 1oehA13 GLN 67 HG2 0.22 -0.04 -0.07 -0.04 2.40 2.47 1oehA13 GLN 67 HG3 0.18 0.02 -0.10 -0.04 2.39 2.45 1oehA13 GLN 67 HE21 0.07 0.02 -0.14 -0.04 6.97 6.88 1oehA13 GLN 67 HE22 0.05 0.02 -0.00 -0.04 7.69 7.72 1oehA13 PRO 68 HA 0.09 0.10 0.37 -0.51 4.44 4.50 1oehA13 PRO 68 HB2 0.05 0.11 0.03 -0.04 2.28 2.43 1oehA13 PRO 68 HB3 0.16 -0.04 0.05 -0.04 2.02 2.15 1oehA13 PRO 68 HG2 0.06 0.30 -0.01 -0.04 2.03 2.34 1oehA13 PRO 68 HG3 0.15 -0.06 -0.02 -0.04 2.03 2.06 1oehA13 PRO 68 HD2 0.20 -0.14 0.02 -0.04 3.68 3.72 1oehA13 PRO 68 HD3 0.14 -0.20 0.10 -0.04 3.65 3.64