============================================================================= 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 6.001 0.371 35.815 -99.200 -91.000 TRP 5 1.040 5.962 -6.557 38.583 -99.200 -91.000 TRP6 5 1.020 7.749 -6.287 40.158 -99.200 -91.000 HIS 9 0.900 -2.668 -6.647 28.833 -99.200 -91.000 TRP 13 1.040 -8.774 -5.968 33.461 -99.200 -91.000 TRP6 13 1.020 -10.332 -7.754 33.096 -99.200 -91.000 HIS 17 0.900 -3.690 5.274 32.712 -99.200 -91.000 TRP 21 1.040 3.726 5.994 30.566 -99.200 -91.000 TRP6 21 1.020 4.462 8.056 31.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA20 HIS 61 H 0.18 0.30 -0.06 -0.55 8.41 8.29 1oeiA20 HIS 61 HA 0.01 -0.01 0.26 -0.75 4.63 4.13 1oeiA20 HIS 61 HB2 0.03 0.06 0.08 -0.04 3.26 3.39 1oeiA20 HIS 61 HB3 -0.01 -0.03 0.04 -0.04 3.20 3.16 1oeiA20 HIS 61 HD2 -0.17 -0.11 0.11 -0.04 6.97 6.76 1oeiA20 HIS 61 HE1 -0.17 0.03 -0.09 -0.04 7.75 7.48 1oeiA20 GLY 62 H 0.06 0.24 0.04 -0.55 8.43 8.22 1oeiA20 GLY 62 HA2 0.40 0.05 0.41 -0.51 4.01 4.37 1oeiA20 GLY 62 HA3 0.10 0.06 0.40 -0.51 4.01 4.07 1oeiA20 GLY 63 H -1.03 0.40 0.33 -0.55 8.43 7.58 1oeiA20 GLY 63 HA2 -2.02 0.03 0.27 -0.51 4.01 1.79 1oeiA20 GLY 63 HA3 -0.91 0.09 0.43 -0.51 4.01 3.11 1oeiA20 GLY 64 H -0.87 0.26 0.24 -0.55 8.43 7.51 1oeiA20 GLY 64 HA2 -0.19 0.15 0.59 -0.51 4.01 4.06 1oeiA20 GLY 64 HA3 0.04 0.03 0.33 -0.51 4.01 3.89 1oeiA20 TRP 65 H -0.30 -0.02 0.16 -0.55 7.97 7.26 1oeiA20 TRP 65 HA 0.04 0.23 0.78 -0.75 4.62 4.92 1oeiA20 TRP 65 HB2 0.02 -0.09 0.15 -0.04 3.23 3.28 1oeiA20 TRP 65 HB3 0.02 0.13 -0.19 -0.04 3.23 3.15 1oeiA20 TRP 65 HD1 0.04 -0.16 -0.06 -0.04 7.22 7.00 1oeiA20 TRP 65 HE1 -0.00 0.03 0.07 -0.04 10.20 10.25 1oeiA20 TRP 65 HE3 -0.00 0.05 -0.12 -0.04 7.59 7.47 1oeiA20 TRP 65 HZ2 -0.04 0.02 -0.21 -0.04 7.44 7.17 1oeiA20 TRP 65 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 1oeiA20 TRP 65 HH2 -0.03 0.03 -0.07 -0.04 7.19 7.08 1oeiA20 GLY 66 H 0.31 0.12 0.11 -0.55 8.43 8.42 1oeiA20 GLY 66 HA2 0.10 -0.02 0.33 -0.51 4.01 3.92 1oeiA20 GLY 66 HA3 0.15 0.18 0.33 -0.51 4.01 4.16 1oeiA20 GLN 67 H 0.50 0.03 -0.59 -0.55 8.47 7.86 1oeiA20 GLN 67 HA 0.17 0.11 0.75 -0.75 4.36 4.64 1oeiA20 GLN 67 HB2 0.58 -0.03 -0.02 -0.04 2.15 2.65 1oeiA20 GLN 67 HB3 0.27 -0.03 -0.20 -0.04 2.02 2.02 1oeiA20 GLN 67 HG2 0.17 -0.06 -0.09 -0.04 2.40 2.38 1oeiA20 GLN 67 HG3 0.38 -0.06 -0.07 -0.04 2.39 2.60 1oeiA20 GLN 67 HE21 0.16 -0.04 -0.05 -0.04 6.97 7.00 1oeiA20 GLN 67 HE22 0.10 0.03 0.04 -0.04 7.69 7.82 1oeiA20 PRO 68 HA 0.16 0.33 0.71 -0.51 4.44 5.13 1oeiA20 PRO 68 HB2 0.10 0.04 0.02 -0.04 2.28 2.39 1oeiA20 PRO 68 HB3 0.12 -0.07 0.16 -0.04 2.02 2.20 1oeiA20 PRO 68 HG2 0.15 0.25 0.17 -0.04 2.03 2.55 1oeiA20 PRO 68 HG3 0.20 -0.13 0.17 -0.04 2.03 2.22 1oeiA20 PRO 68 HD2 0.32 -0.27 0.07 -0.04 3.68 3.77 1oeiA20 PRO 68 HD3 0.23 0.12 0.18 -0.04 3.65 4.15 1oeiA20 HIS 69 H 0.18 0.42 -0.37 -0.55 8.41 8.10 1oeiA20 HIS 69 HA 0.10 -0.09 0.09 -0.75 4.63 3.97 1oeiA20 HIS 69 HB2 0.05 0.08 0.05 -0.04 3.26 3.41 1oeiA20 HIS 69 HB3 0.06 0.20 0.22 -0.04 3.20 3.65 1oeiA20 HIS 69 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.94 1oeiA20 HIS 69 HE1 -0.04 0.08 0.01 -0.04 7.75 7.76 1oeiA20 GLY 70 H -1.85 -0.12 0.06 -0.55 8.43 5.98 1oeiA20 GLY 70 HA2 0.09 0.12 0.09 -0.51 4.01 3.80 1oeiA20 GLY 70 HA3 -0.12 0.12 0.42 -0.51 4.01 3.92 1oeiA20 GLY 71 H -0.80 0.03 0.04 -0.55 8.43 7.16 1oeiA20 GLY 71 HA2 -0.92 0.16 0.80 -0.51 4.01 3.54 1oeiA20 GLY 71 HA3 -0.29 0.08 0.33 -0.51 4.01 3.62 1oeiA20 GLY 72 H -1.42 -0.05 0.03 -0.55 8.43 6.45 1oeiA20 GLY 72 HA2 -0.36 0.15 0.52 -0.51 4.01 3.81 1oeiA20 GLY 72 HA3 -0.12 0.08 0.34 -0.51 4.01 3.81 1oeiA20 TRP 73 H -0.25 -0.17 0.04 -0.55 7.97 7.04 1oeiA20 TRP 73 HA 0.04 0.26 0.79 -0.75 4.62 4.97 1oeiA20 TRP 73 HB2 0.03 -0.02 0.16 -0.04 3.23 3.36 1oeiA20 TRP 73 HB3 0.03 0.11 -0.08 -0.04 3.23 3.25 1oeiA20 TRP 73 HD1 0.03 -0.20 0.04 -0.04 7.22 7.05 1oeiA20 TRP 73 HE1 -0.02 0.45 -0.17 -0.04 10.20 10.42 1oeiA20 TRP 73 HE3 0.02 0.03 -0.05 -0.04 7.59 7.55 1oeiA20 TRP 73 HZ2 -0.01 0.15 0.15 -0.04 7.44 7.69 1oeiA20 TRP 73 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1oeiA20 TRP 73 HH2 0.01 0.02 0.02 -0.04 7.19 7.19 1oeiA20 GLY 74 H 0.38 0.10 0.13 -0.55 8.43 8.49 1oeiA20 GLY 74 HA2 0.13 -0.02 0.29 -0.51 4.01 3.90 1oeiA20 GLY 74 HA3 0.19 0.25 0.64 -0.51 4.01 4.58 1oeiA20 GLN 75 H 0.49 -0.17 -0.08 -0.55 8.47 8.17 1oeiA20 GLN 75 HA 0.16 0.14 0.70 -0.75 4.36 4.60 1oeiA20 GLN 75 HB2 0.43 -0.26 -0.14 -0.04 2.15 2.13 1oeiA20 GLN 75 HB3 0.17 0.33 -0.41 -0.04 2.02 2.07 1oeiA20 GLN 75 HG2 0.23 0.04 0.01 -0.04 2.40 2.64 1oeiA20 GLN 75 HG3 0.12 0.12 0.07 -0.04 2.39 2.65 1oeiA20 GLN 75 HE21 -0.36 0.06 0.02 -0.04 6.97 6.64 1oeiA20 GLN 75 HE22 -0.41 -0.04 -0.00 -0.04 7.69 7.19 1oeiA20 PRO 76 HA 0.19 0.14 0.80 -0.51 4.44 5.05 1oeiA20 PRO 76 HB2 0.14 0.13 0.10 -0.04 2.28 2.61 1oeiA20 PRO 76 HB3 0.28 -0.02 0.16 -0.04 2.02 2.40 1oeiA20 PRO 76 HG2 0.16 0.35 -0.24 -0.04 2.03 2.26 1oeiA20 PRO 76 HG3 0.21 -0.09 -0.06 -0.04 2.03 2.04 1oeiA20 PRO 76 HD2 0.35 -0.10 -0.46 -0.04 3.68 3.42 1oeiA20 PRO 76 HD3 0.25 -0.07 -0.07 -0.04 3.65 3.72 1oeiA20 HIS 77 H 0.17 0.42 -0.32 -0.55 8.41 8.14 1oeiA20 HIS 77 HA 0.03 -0.12 -0.06 -0.75 4.63 3.72 1oeiA20 HIS 77 HB2 0.03 0.05 -0.01 -0.04 3.26 3.29 1oeiA20 HIS 77 HB3 0.05 0.25 0.24 -0.04 3.20 3.70 1oeiA20 HIS 77 HD2 -0.10 -0.01 -0.06 -0.04 6.97 6.76 1oeiA20 HIS 77 HE1 -0.07 0.10 -0.02 -0.04 7.75 7.72 1oeiA20 GLY 78 H -1.52 -0.08 0.06 -0.55 8.43 6.34 1oeiA20 GLY 78 HA2 0.04 0.08 0.02 -0.51 4.01 3.64 1oeiA20 GLY 78 HA3 -0.10 0.13 0.42 -0.51 4.01 3.96 1oeiA20 GLY 79 H -0.81 0.04 0.05 -0.55 8.43 7.16 1oeiA20 GLY 79 HA2 -0.47 0.20 0.75 -0.51 4.01 3.98 1oeiA20 GLY 79 HA3 -0.25 0.09 0.29 -0.51 4.01 3.63 1oeiA20 GLY 80 H -1.01 -0.08 -0.04 -0.55 8.43 6.75 1oeiA20 GLY 80 HA2 -0.55 0.20 0.61 -0.51 4.01 3.76 1oeiA20 GLY 80 HA3 -0.26 0.06 0.29 -0.51 4.01 3.59 1oeiA20 TRP 81 H -0.65 -0.21 -0.02 -0.55 7.97 6.54 1oeiA20 TRP 81 HA 0.00 0.28 0.68 -0.75 4.62 4.83 1oeiA20 TRP 81 HB2 -0.02 -0.02 0.13 -0.04 3.23 3.28 1oeiA20 TRP 81 HB3 -0.00 0.13 -0.14 -0.04 3.23 3.17 1oeiA20 TRP 81 HD1 -0.04 -0.24 -0.03 -0.04 7.22 6.86 1oeiA20 TRP 81 HE1 -0.07 0.46 -0.03 -0.04 10.20 10.51 1oeiA20 TRP 81 HE3 -0.00 0.04 -0.08 -0.04 7.59 7.50 1oeiA20 TRP 81 HZ2 -0.02 0.10 0.09 -0.04 7.44 7.57 1oeiA20 TRP 81 HZ3 0.00 0.03 -0.04 -0.04 7.13 7.08 1oeiA20 TRP 81 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1oeiA20 GLY 82 H 0.36 0.14 0.10 -0.55 8.43 8.48 1oeiA20 GLY 82 HA2 0.06 0.06 0.30 -0.51 4.01 3.92 1oeiA20 GLY 82 HA3 0.09 0.14 0.32 -0.51 4.01 4.04 1oeiA20 GLN 83 H 0.38 -0.05 -0.19 -0.55 8.47 8.06 1oeiA20 GLN 83 HA 0.08 0.13 0.22 -0.75 4.36 4.04 1oeiA20 GLN 83 HB2 0.24 -0.21 -0.31 -0.04 2.15 1.83 1oeiA20 GLN 83 HB3 0.10 0.29 -0.38 -0.04 2.02 1.99 1oeiA20 GLN 83 HG2 -0.01 0.08 -0.00 -0.04 2.40 2.43 1oeiA20 GLN 83 HG3 -0.12 0.03 -0.01 -0.04 2.39 2.24 1oeiA20 GLN 83 HE21 0.16 0.19 0.09 -0.04 6.97 7.38 1oeiA20 GLN 83 HE22 -0.23 -0.06 0.03 -0.04 7.69 7.39 1oeiA20 PRO 84 HA 0.12 0.02 0.53 -0.51 4.44 4.59 1oeiA20 PRO 84 HB2 -0.01 0.13 -0.04 -0.04 2.28 2.32 1oeiA20 PRO 84 HB3 0.11 -0.04 -0.00 -0.04 2.02 2.05 1oeiA20 PRO 84 HG2 0.03 0.39 -0.29 -0.04 2.03 2.12 1oeiA20 PRO 84 HG3 0.04 -0.11 -0.16 -0.04 2.03 1.77 1oeiA20 PRO 84 HD2 0.21 -0.08 -0.49 -0.04 3.68 3.28 1oeiA20 PRO 84 HD3 0.19 -0.11 -0.23 -0.04 3.65 3.46