============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 4.178 0.121 38.178 -99.200 -91.000 TRP 5 1.040 7.730 -6.627 36.786 -99.200 -91.000 TRP6 5 1.020 9.994 -6.014 37.282 -99.200 -91.000 HIS 9 0.900 -2.305 -6.860 29.587 -99.200 -91.000 TRP 13 1.040 -9.155 -5.422 32.882 -99.200 -91.000 TRP6 13 1.020 -10.794 -7.059 32.263 -99.200 -91.000 HIS 17 0.900 -3.969 5.178 32.987 -99.200 -91.000 TRP 21 1.040 3.701 5.844 30.538 -99.200 -91.000 TRP6 21 1.020 4.250 8.017 31.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA13 HIS 61 H 0.17 0.20 0.03 -0.55 8.41 8.26 1oeiA13 HIS 61 HA 0.03 -0.19 0.09 -0.75 4.63 3.80 1oeiA13 HIS 61 HB2 0.01 0.11 0.04 -0.04 3.26 3.39 1oeiA13 HIS 61 HB3 0.01 0.03 0.03 -0.04 3.20 3.22 1oeiA13 HIS 61 HD2 -0.15 -0.08 0.04 -0.04 6.97 6.74 1oeiA13 HIS 61 HE1 -0.08 0.06 -0.08 -0.04 7.75 7.60 1oeiA13 GLY 62 H -0.23 -0.06 0.05 -0.55 8.43 7.64 1oeiA13 GLY 62 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 1oeiA13 GLY 62 HA3 -0.26 0.23 0.73 -0.51 4.01 4.19 1oeiA13 GLY 63 H -0.92 0.19 0.04 -0.55 8.43 7.19 1oeiA13 GLY 63 HA2 -0.94 0.22 0.80 -0.51 4.01 3.57 1oeiA13 GLY 63 HA3 -0.36 0.08 0.29 -0.51 4.01 3.51 1oeiA13 GLY 64 H -0.72 -0.10 0.05 -0.55 8.43 7.11 1oeiA13 GLY 64 HA2 -0.37 0.25 0.81 -0.51 4.01 4.19 1oeiA13 GLY 64 HA3 -0.13 0.05 0.25 -0.51 4.01 3.68 1oeiA13 TRP 65 H -0.79 -0.17 0.03 -0.55 7.97 6.49 1oeiA13 TRP 65 HA 0.05 0.27 0.67 -0.75 4.62 4.86 1oeiA13 TRP 65 HB2 0.03 0.03 0.10 -0.04 3.23 3.34 1oeiA13 TRP 65 HB3 0.03 0.10 -0.09 -0.04 3.23 3.23 1oeiA13 TRP 65 HD1 0.02 -0.24 0.13 -0.04 7.22 7.09 1oeiA13 TRP 65 HE1 -0.03 0.19 -0.12 -0.04 10.20 10.20 1oeiA13 TRP 65 HE3 0.01 0.03 -0.09 -0.04 7.59 7.49 1oeiA13 TRP 65 HZ2 -0.02 0.15 0.17 -0.04 7.44 7.70 1oeiA13 TRP 65 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1oeiA13 TRP 65 HH2 -0.00 0.00 0.03 -0.04 7.19 7.18 1oeiA13 GLY 66 H 0.57 0.06 0.13 -0.55 8.43 8.64 1oeiA13 GLY 66 HA2 0.15 -0.02 0.28 -0.51 4.01 3.92 1oeiA13 GLY 66 HA3 0.19 0.27 0.69 -0.51 4.01 4.64 1oeiA13 GLN 67 H 0.47 -0.18 -0.01 -0.55 8.47 8.20 1oeiA13 GLN 67 HA 0.13 0.14 0.71 -0.75 4.36 4.60 1oeiA13 GLN 67 HB2 0.28 -0.28 0.09 -0.04 2.15 2.19 1oeiA13 GLN 67 HB3 0.10 0.06 -0.20 -0.04 2.02 1.94 1oeiA13 GLN 67 HG2 0.16 0.02 -0.02 -0.04 2.40 2.52 1oeiA13 GLN 67 HG3 0.11 0.08 0.02 -0.04 2.39 2.56 1oeiA13 GLN 67 HE21 0.09 0.15 -0.20 -0.04 6.97 6.97 1oeiA13 GLN 67 HE22 0.02 -0.03 -0.12 -0.04 7.69 7.52 1oeiA13 PRO 68 HA 0.15 0.26 0.74 -0.51 4.44 5.09 1oeiA13 PRO 68 HB2 0.14 0.14 -0.01 -0.04 2.28 2.51 1oeiA13 PRO 68 HB3 0.19 -0.04 0.13 -0.04 2.02 2.25 1oeiA13 PRO 68 HG2 0.10 0.33 -0.37 -0.04 2.03 2.06 1oeiA13 PRO 68 HG3 0.15 -0.24 0.00 -0.04 2.03 1.90 1oeiA13 PRO 68 HD2 0.21 0.30 -0.52 -0.04 3.68 3.63 1oeiA13 PRO 68 HD3 0.16 -0.31 0.08 -0.04 3.65 3.53 1oeiA13 HIS 69 H 0.19 0.39 -0.10 -0.55 8.41 8.34 1oeiA13 HIS 69 HA 0.10 -0.09 0.00 -0.75 4.63 3.88 1oeiA13 HIS 69 HB2 0.06 0.06 0.00 -0.04 3.26 3.34 1oeiA13 HIS 69 HB3 0.07 0.26 0.17 -0.04 3.20 3.66 1oeiA13 HIS 69 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.90 1oeiA13 HIS 69 HE1 -0.03 0.08 0.01 -0.04 7.75 7.77 1oeiA13 GLY 70 H -1.85 -0.10 0.05 -0.55 8.43 5.99 1oeiA13 GLY 70 HA2 0.09 0.12 0.21 -0.51 4.01 3.92 1oeiA13 GLY 70 HA3 -0.12 0.13 0.36 -0.51 4.01 3.87 1oeiA13 GLY 71 H -0.80 0.02 0.03 -0.55 8.43 7.13 1oeiA13 GLY 71 HA2 -0.86 0.16 0.79 -0.51 4.01 3.59 1oeiA13 GLY 71 HA3 -0.28 0.08 0.31 -0.51 4.01 3.61 1oeiA13 GLY 72 H -1.44 -0.05 0.03 -0.55 8.43 6.43 1oeiA13 GLY 72 HA2 -0.37 0.14 0.46 -0.51 4.01 3.73 1oeiA13 GLY 72 HA3 -0.12 0.06 0.35 -0.51 4.01 3.79 1oeiA13 TRP 73 H -0.24 -0.16 0.02 -0.55 7.97 7.04 1oeiA13 TRP 73 HA 0.04 0.26 0.71 -0.75 4.62 4.87 1oeiA13 TRP 73 HB2 0.03 -0.03 0.15 -0.04 3.23 3.34 1oeiA13 TRP 73 HB3 0.03 0.12 -0.10 -0.04 3.23 3.23 1oeiA13 TRP 73 HD1 0.03 -0.20 -0.02 -0.04 7.22 6.99 1oeiA13 TRP 73 HE1 -0.02 0.48 -0.19 -0.04 10.20 10.43 1oeiA13 TRP 73 HE3 0.02 0.03 -0.05 -0.04 7.59 7.54 1oeiA13 TRP 73 HZ2 -0.01 0.15 0.13 -0.04 7.44 7.68 1oeiA13 TRP 73 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1oeiA13 TRP 73 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 1oeiA13 GLY 74 H 0.34 0.12 0.11 -0.55 8.43 8.45 1oeiA13 GLY 74 HA2 0.13 -0.00 0.29 -0.51 4.01 3.92 1oeiA13 GLY 74 HA3 0.19 0.20 0.54 -0.51 4.01 4.43 1oeiA13 GLN 75 H 0.49 -0.18 -0.21 -0.55 8.47 8.03 1oeiA13 GLN 75 HA 0.15 0.14 0.63 -0.75 4.36 4.53 1oeiA13 GLN 75 HB2 0.44 -0.24 -0.21 -0.04 2.15 2.10 1oeiA13 GLN 75 HB3 0.17 0.34 -0.43 -0.04 2.02 2.07 1oeiA13 GLN 75 HG2 0.21 0.06 -0.01 -0.04 2.40 2.62 1oeiA13 GLN 75 HG3 0.10 0.10 0.01 -0.04 2.39 2.56 1oeiA13 GLN 75 HE21 -0.49 0.07 -0.00 -0.04 6.97 6.51 1oeiA13 GLN 75 HE22 -0.48 -0.05 -0.01 -0.04 7.69 7.11 1oeiA13 PRO 76 HA 0.18 0.14 0.70 -0.51 4.44 4.95 1oeiA13 PRO 76 HB2 0.14 0.01 0.21 -0.04 2.28 2.60 1oeiA13 PRO 76 HB3 0.28 -0.02 0.14 -0.04 2.02 2.38 1oeiA13 PRO 76 HG2 0.16 0.32 -0.27 -0.04 2.03 2.20 1oeiA13 PRO 76 HG3 0.21 -0.08 -0.10 -0.04 2.03 2.02 1oeiA13 PRO 76 HD2 0.35 -0.08 -0.49 -0.04 3.68 3.42 1oeiA13 PRO 76 HD3 0.26 -0.06 -0.17 -0.04 3.65 3.65 1oeiA13 HIS 77 H 0.14 0.37 -0.21 -0.55 8.41 8.17 1oeiA13 HIS 77 HA 0.01 -0.09 -0.00 -0.75 4.63 3.78 1oeiA13 HIS 77 HB2 0.03 0.03 0.01 -0.04 3.26 3.29 1oeiA13 HIS 77 HB3 0.05 0.28 0.27 -0.04 3.20 3.75 1oeiA13 HIS 77 HD2 -0.11 0.03 -0.07 -0.04 6.97 6.77 1oeiA13 HIS 77 HE1 -0.05 0.08 0.03 -0.04 7.75 7.76 1oeiA13 GLY 78 H -1.83 -0.04 0.05 -0.55 8.43 6.07 1oeiA13 GLY 78 HA2 -0.04 0.12 0.26 -0.51 4.01 3.84 1oeiA13 GLY 78 HA3 -0.21 0.10 0.32 -0.51 4.01 3.71 1oeiA13 GLY 79 H -0.81 0.03 0.02 -0.55 8.43 7.12 1oeiA13 GLY 79 HA2 -0.87 0.17 0.79 -0.51 4.01 3.59 1oeiA13 GLY 79 HA3 -0.28 0.08 0.28 -0.51 4.01 3.58 1oeiA13 GLY 80 H -1.94 0.01 0.03 -0.55 8.43 5.99 1oeiA13 GLY 80 HA2 -0.52 0.10 0.29 -0.51 4.01 3.36 1oeiA13 GLY 80 HA3 -0.29 0.08 0.49 -0.51 4.01 3.79 1oeiA13 TRP 81 H -0.78 -0.12 0.02 -0.55 7.97 6.55 1oeiA13 TRP 81 HA -0.01 0.27 0.75 -0.75 4.62 4.88 1oeiA13 TRP 81 HB2 -0.03 -0.07 0.13 -0.04 3.23 3.22 1oeiA13 TRP 81 HB3 -0.02 0.11 -0.12 -0.04 3.23 3.16 1oeiA13 TRP 81 HD1 -0.06 0.02 -0.34 -0.04 7.22 6.80 1oeiA13 TRP 81 HE1 -0.13 0.35 -0.25 -0.04 10.20 10.13 1oeiA13 TRP 81 HE3 -0.02 0.04 -0.08 -0.04 7.59 7.49 1oeiA13 TRP 81 HZ2 -0.08 0.16 0.12 -0.04 7.44 7.60 1oeiA13 TRP 81 HZ3 -0.02 0.03 -0.04 -0.04 7.13 7.06 1oeiA13 TRP 81 HH2 -0.03 0.02 -0.00 -0.04 7.19 7.13 1oeiA13 GLY 82 H 0.33 0.14 0.05 -0.55 8.43 8.40 1oeiA13 GLY 82 HA2 0.08 0.02 0.37 -0.51 4.01 3.97 1oeiA13 GLY 82 HA3 0.10 0.18 0.44 -0.51 4.01 4.22 1oeiA13 GLN 83 H 0.21 0.40 -0.66 -0.55 8.47 7.88 1oeiA13 GLN 83 HA 0.10 0.18 0.59 -0.75 4.36 4.48 1oeiA13 GLN 83 HB2 0.39 -0.23 -0.32 -0.04 2.15 1.96 1oeiA13 GLN 83 HB3 0.09 0.08 -0.68 -0.04 2.02 1.47 1oeiA13 GLN 83 HG2 0.06 0.15 -0.20 -0.04 2.40 2.37 1oeiA13 GLN 83 HG3 0.19 0.00 -0.14 -0.04 2.39 2.40 1oeiA13 GLN 83 HE21 -0.26 -0.02 0.04 -0.04 6.97 6.69 1oeiA13 GLN 83 HE22 -0.36 -0.01 0.02 -0.04 7.69 7.30 1oeiA13 PRO 84 HA 0.10 0.08 0.55 -0.51 4.44 4.66 1oeiA13 PRO 84 HB2 0.02 0.12 0.02 -0.04 2.28 2.39 1oeiA13 PRO 84 HB3 0.15 0.01 0.05 -0.04 2.02 2.19 1oeiA13 PRO 84 HG2 -0.01 0.28 -0.08 -0.04 2.03 2.18 1oeiA13 PRO 84 HG3 0.01 0.02 -0.11 -0.04 2.03 1.91 1oeiA13 PRO 84 HD2 0.05 -0.10 -0.05 -0.04 3.68 3.54 1oeiA13 PRO 84 HD3 0.03 -0.04 -0.21 -0.04 3.65 3.39