============================================================================= 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 2.626 -0.983 35.669 -99.200 -91.000 TRP 5 1.040 6.413 -8.202 38.879 -99.200 -91.000 TRP6 5 1.020 8.737 -8.524 39.371 -99.200 -91.000 HIS 9 0.900 -3.421 -8.591 30.131 -99.200 -91.000 TRP 13 1.040 -7.100 -3.809 34.763 -99.200 -91.000 TRP6 13 1.020 -8.252 -4.933 36.536 -99.200 -91.000 HIS 17 0.900 -2.523 3.612 26.039 -99.200 -91.000 TRP 21 1.040 -2.376 8.277 31.858 -99.200 -91.000 TRP6 21 1.020 -4.021 9.872 31.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA9 HIS 61 H 0.28 0.08 0.02 -0.55 8.41 8.24 1oeiA9 HIS 61 HA 0.01 0.00 0.13 -0.75 4.63 4.02 1oeiA9 HIS 61 HB2 0.06 -0.07 0.11 -0.04 3.26 3.33 1oeiA9 HIS 61 HB3 0.07 -0.04 0.08 -0.04 3.20 3.26 1oeiA9 HIS 61 HD2 0.12 -0.18 -0.69 -0.04 6.97 6.17 1oeiA9 HIS 61 HE1 0.10 0.02 0.04 -0.04 7.75 7.87 1oeiA9 GLY 62 H -0.13 0.24 0.06 -0.55 8.43 8.04 1oeiA9 GLY 62 HA2 -0.15 0.04 0.01 -0.51 4.01 3.40 1oeiA9 GLY 62 HA3 -0.13 0.11 0.33 -0.51 4.01 3.80 1oeiA9 GLY 63 H -0.14 0.20 -0.72 -0.55 8.43 7.23 1oeiA9 GLY 63 HA2 -0.46 0.18 0.67 -0.51 4.01 3.88 1oeiA9 GLY 63 HA3 -0.31 0.03 0.20 -0.51 4.01 3.41 1oeiA9 GLY 64 H -0.78 0.11 0.07 -0.55 8.43 7.28 1oeiA9 GLY 64 HA2 -0.56 0.21 0.89 -0.51 4.01 4.04 1oeiA9 GLY 64 HA3 -0.32 0.03 0.26 -0.51 4.01 3.47 1oeiA9 TRP 65 H -0.47 -0.09 0.02 -0.55 7.97 6.88 1oeiA9 TRP 65 HA 0.03 0.25 0.81 -0.75 4.62 4.96 1oeiA9 TRP 65 HB2 0.03 -0.06 0.15 -0.04 3.23 3.31 1oeiA9 TRP 65 HB3 0.03 0.14 -0.13 -0.04 3.23 3.22 1oeiA9 TRP 65 HD1 0.05 -0.24 0.06 -0.04 7.22 7.05 1oeiA9 TRP 65 HE1 0.01 0.42 -0.08 -0.04 10.20 10.50 1oeiA9 TRP 65 HE3 0.02 0.03 -0.13 -0.04 7.59 7.47 1oeiA9 TRP 65 HZ2 -0.00 0.09 0.12 -0.04 7.44 7.61 1oeiA9 TRP 65 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 1oeiA9 TRP 65 HH2 0.00 -0.00 0.00 -0.04 7.19 7.16 1oeiA9 GLY 66 H 0.47 0.11 0.14 -0.55 8.43 8.60 1oeiA9 GLY 66 HA2 0.17 0.03 0.32 -0.51 4.01 4.01 1oeiA9 GLY 66 HA3 0.16 0.17 0.48 -0.51 4.01 4.31 1oeiA9 GLN 67 H 0.50 -0.04 -0.02 -0.55 8.47 8.36 1oeiA9 GLN 67 HA 0.36 0.06 0.41 -0.75 4.36 4.44 1oeiA9 GLN 67 HB2 0.48 -0.09 -0.01 -0.04 2.15 2.49 1oeiA9 GLN 67 HB3 0.35 -0.04 -0.24 -0.04 2.02 2.05 1oeiA9 GLN 67 HG2 0.12 0.01 0.03 -0.04 2.40 2.51 1oeiA9 GLN 67 HG3 0.24 0.03 0.03 -0.04 2.39 2.65 1oeiA9 GLN 67 HE21 0.38 0.20 0.14 -0.04 6.97 7.64 1oeiA9 GLN 67 HE22 -0.06 -0.04 0.07 -0.04 7.69 7.62 1oeiA9 PRO 68 HA 0.17 -0.08 0.28 -0.51 4.44 4.30 1oeiA9 PRO 68 HB2 0.07 0.08 -0.09 -0.04 2.28 2.29 1oeiA9 PRO 68 HB3 0.09 0.07 0.10 -0.04 2.02 2.23 1oeiA9 PRO 68 HG2 0.08 0.32 -0.12 -0.04 2.03 2.27 1oeiA9 PRO 68 HG3 -0.08 -0.12 -0.00 -0.04 2.03 1.79 1oeiA9 PRO 68 HD2 0.28 -0.13 -0.46 -0.04 3.68 3.33 1oeiA9 PRO 68 HD3 0.15 0.21 0.08 -0.04 3.65 4.04 1oeiA9 HIS 69 H 0.12 0.10 0.04 -0.55 8.41 8.12 1oeiA9 HIS 69 HA 0.01 -0.01 0.43 -0.75 4.63 4.30 1oeiA9 HIS 69 HB2 -0.01 -0.01 -0.11 -0.04 3.26 3.10 1oeiA9 HIS 69 HB3 -0.02 0.22 0.21 -0.04 3.20 3.57 1oeiA9 HIS 69 HD2 -0.07 -0.13 0.19 -0.04 6.97 6.92 1oeiA9 HIS 69 HE1 -0.07 0.04 -0.03 -0.04 7.75 7.64 1oeiA9 GLY 70 H 0.09 0.77 -0.38 -0.55 8.43 8.36 1oeiA9 GLY 70 HA2 0.36 -0.03 0.09 -0.51 4.01 3.91 1oeiA9 GLY 70 HA3 0.14 0.34 0.33 -0.51 4.01 4.31 1oeiA9 GLY 71 H -0.69 0.16 -0.52 -0.55 8.43 6.83 1oeiA9 GLY 71 HA2 -2.53 0.10 0.41 -0.51 4.01 1.47 1oeiA9 GLY 71 HA3 -0.92 0.04 0.33 -0.51 4.01 2.96 1oeiA9 GLY 72 H -0.72 0.36 0.22 -0.55 8.43 7.75 1oeiA9 GLY 72 HA2 -0.19 0.15 0.47 -0.51 4.01 3.93 1oeiA9 GLY 72 HA3 0.14 0.03 0.34 -0.51 4.01 4.00 1oeiA9 TRP 73 H 0.17 -0.05 0.03 -0.55 7.97 7.57 1oeiA9 TRP 73 HA 0.02 0.25 0.75 -0.75 4.62 4.89 1oeiA9 TRP 73 HB2 0.01 0.01 0.06 -0.04 3.23 3.27 1oeiA9 TRP 73 HB3 0.01 0.16 -0.29 -0.04 3.23 3.07 1oeiA9 TRP 73 HD1 0.02 -0.19 0.04 -0.04 7.22 7.05 1oeiA9 TRP 73 HE1 0.00 0.04 -0.11 -0.04 10.20 10.10 1oeiA9 TRP 73 HE3 -0.00 0.04 -0.12 -0.04 7.59 7.46 1oeiA9 TRP 73 HZ2 0.00 0.12 -0.05 -0.04 7.44 7.47 1oeiA9 TRP 73 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.06 1oeiA9 TRP 73 HH2 -0.01 -0.00 0.02 -0.04 7.19 7.16 1oeiA9 GLY 74 H 0.11 0.12 0.07 -0.55 8.43 8.19 1oeiA9 GLY 74 HA2 0.01 0.04 0.21 -0.51 4.01 3.76 1oeiA9 GLY 74 HA3 0.08 0.27 0.46 -0.51 4.01 4.30 1oeiA9 GLN 75 H 0.43 0.01 -0.14 -0.55 8.47 8.22 1oeiA9 GLN 75 HA 0.01 0.12 0.57 -0.75 4.36 4.30 1oeiA9 GLN 75 HB2 0.22 0.05 0.01 -0.04 2.15 2.39 1oeiA9 GLN 75 HB3 0.60 -0.05 0.03 -0.04 2.02 2.56 1oeiA9 GLN 75 HG2 0.20 0.21 -0.41 -0.04 2.40 2.36 1oeiA9 GLN 75 HG3 0.18 -0.06 -0.20 -0.04 2.39 2.27 1oeiA9 GLN 75 HE21 -0.32 0.02 -0.01 -0.04 6.97 6.62 1oeiA9 GLN 75 HE22 -1.46 0.06 -0.07 -0.04 7.69 6.17 1oeiA9 PRO 76 HA 0.04 0.01 0.02 -0.51 4.44 4.00 1oeiA9 PRO 76 HB2 0.03 0.09 0.16 -0.04 2.28 2.52 1oeiA9 PRO 76 HB3 0.11 -0.13 0.14 -0.04 2.02 2.11 1oeiA9 PRO 76 HG2 0.14 0.26 -0.01 -0.04 2.03 2.38 1oeiA9 PRO 76 HG3 0.27 -0.05 0.09 -0.04 2.03 2.30 1oeiA9 PRO 76 HD2 0.30 0.12 -0.62 -0.04 3.68 3.44 1oeiA9 PRO 76 HD3 0.35 0.19 0.10 -0.04 3.65 4.24 1oeiA9 HIS 77 H 0.06 0.52 0.28 -0.55 8.41 8.73 1oeiA9 HIS 77 HA -0.00 -0.12 0.45 -0.75 4.63 4.20 1oeiA9 HIS 77 HB2 -0.03 -0.03 0.13 -0.04 3.26 3.29 1oeiA9 HIS 77 HB3 -0.02 0.25 0.44 -0.04 3.20 3.83 1oeiA9 HIS 77 HD2 -0.16 -0.07 0.08 -0.04 6.97 6.78 1oeiA9 HIS 77 HE1 -0.11 0.07 -0.08 -0.04 7.75 7.59 1oeiA9 GLY 78 H -0.05 0.05 0.08 -0.55 8.43 7.96 1oeiA9 GLY 78 HA2 0.14 0.18 0.37 -0.51 4.01 4.19 1oeiA9 GLY 78 HA3 -0.09 0.20 0.66 -0.51 4.01 4.28 1oeiA9 GLY 79 H -1.23 0.12 -0.17 -0.55 8.43 6.60 1oeiA9 GLY 79 HA2 -0.79 0.21 0.75 -0.51 4.01 3.67 1oeiA9 GLY 79 HA3 -0.43 0.08 0.19 -0.51 4.01 3.34 1oeiA9 GLY 80 H -0.72 -0.07 0.10 -0.55 8.43 7.20 1oeiA9 GLY 80 HA2 -0.36 0.23 0.83 -0.51 4.01 4.19 1oeiA9 GLY 80 HA3 -0.14 0.01 0.27 -0.51 4.01 3.65 1oeiA9 TRP 81 H -0.37 -0.09 0.12 -0.55 7.97 7.07 1oeiA9 TRP 81 HA 0.04 0.24 0.75 -0.75 4.62 4.90 1oeiA9 TRP 81 HB2 0.03 -0.12 0.12 -0.04 3.23 3.22 1oeiA9 TRP 81 HB3 0.03 0.14 -0.16 -0.04 3.23 3.19 1oeiA9 TRP 81 HD1 0.02 -0.15 -0.26 -0.04 7.22 6.79 1oeiA9 TRP 81 HE1 -0.05 0.20 -0.38 -0.04 10.20 9.93 1oeiA9 TRP 81 HE3 0.02 0.01 -0.14 -0.04 7.59 7.44 1oeiA9 TRP 81 HZ2 -0.03 0.17 0.13 -0.04 7.44 7.67 1oeiA9 TRP 81 HZ3 0.01 0.00 -0.05 -0.04 7.13 7.05 1oeiA9 TRP 81 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 1oeiA9 GLY 82 H 0.34 0.14 0.09 -0.55 8.43 8.46 1oeiA9 GLY 82 HA2 0.15 -0.00 0.33 -0.51 4.01 3.97 1oeiA9 GLY 82 HA3 0.18 0.20 0.15 -0.51 4.01 4.03 1oeiA9 GLN 83 H 0.41 0.22 -0.54 -0.55 8.47 8.02 1oeiA9 GLN 83 HA 0.16 0.09 0.82 -0.75 4.36 4.69 1oeiA9 GLN 83 HB2 0.40 -0.25 0.13 -0.04 2.15 2.39 1oeiA9 GLN 83 HB3 0.14 0.24 0.18 -0.04 2.02 2.54 1oeiA9 GLN 83 HG2 0.15 -0.10 -0.04 -0.04 2.40 2.37 1oeiA9 GLN 83 HG3 0.20 0.09 0.07 -0.04 2.39 2.72 1oeiA9 GLN 83 HE21 0.04 0.48 0.13 -0.04 6.97 7.58 1oeiA9 GLN 83 HE22 0.03 -0.08 0.06 -0.04 7.69 7.65 1oeiA9 PRO 84 HA 0.07 0.14 0.49 -0.51 4.44 4.63 1oeiA9 PRO 84 HB2 0.09 0.08 0.08 -0.04 2.28 2.49 1oeiA9 PRO 84 HB3 0.11 0.02 0.16 -0.04 2.02 2.27 1oeiA9 PRO 84 HG2 0.12 0.27 0.16 -0.04 2.03 2.55 1oeiA9 PRO 84 HG3 0.24 -0.07 0.18 -0.04 2.03 2.34 1oeiA9 PRO 84 HD2 0.24 -0.05 0.25 -0.04 3.68 4.07 1oeiA9 PRO 84 HD3 0.11 -0.19 0.28 -0.04 3.65 3.80