============================================================================= 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 8.694 -6.271 33.021 -99.200 -91.000 TRP 5 1.040 5.455 -6.073 39.802 -99.200 -91.000 TRP6 5 1.020 7.232 -6.328 41.392 -99.200 -91.000 HIS 9 0.900 -3.201 -8.499 29.632 -99.200 -91.000 TRP 13 1.040 -7.716 -3.749 34.146 -99.200 -91.000 TRP6 13 1.020 -9.326 -5.360 34.884 -99.200 -91.000 HIS 17 0.900 0.136 3.215 26.794 -99.200 -91.000 TRP 21 1.040 -2.940 8.207 30.968 -99.200 -91.000 TRP6 21 1.020 -3.909 9.971 29.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA12 HIS 61 H 0.17 0.03 -0.04 -0.55 8.41 8.02 1oeiA12 HIS 61 HA 0.05 -0.07 0.04 -0.75 4.63 3.90 1oeiA12 HIS 61 HB2 0.01 0.04 0.04 -0.04 3.26 3.31 1oeiA12 HIS 61 HB3 0.01 0.05 0.02 -0.04 3.20 3.23 1oeiA12 HIS 61 HD2 -0.04 0.09 -0.01 -0.04 6.97 6.96 1oeiA12 HIS 61 HE1 -0.09 0.13 0.00 -0.04 7.75 7.74 1oeiA12 GLY 62 H -1.51 -0.03 0.11 -0.55 8.43 6.45 1oeiA12 GLY 62 HA2 0.17 0.14 0.49 -0.51 4.01 4.30 1oeiA12 GLY 62 HA3 -0.07 0.09 0.34 -0.51 4.01 3.86 1oeiA12 GLY 63 H -1.19 0.01 0.04 -0.55 8.43 6.74 1oeiA12 GLY 63 HA2 -1.28 0.16 0.69 -0.51 4.01 3.08 1oeiA12 GLY 63 HA3 -0.47 0.08 0.33 -0.51 4.01 3.45 1oeiA12 GLY 64 H -1.44 -0.04 0.02 -0.55 8.43 6.42 1oeiA12 GLY 64 HA2 -0.31 0.17 0.59 -0.51 4.01 3.94 1oeiA12 GLY 64 HA3 -0.12 0.06 0.33 -0.51 4.01 3.77 1oeiA12 TRP 65 H -0.25 -0.13 0.05 -0.55 7.97 7.09 1oeiA12 TRP 65 HA 0.04 0.26 0.73 -0.75 4.62 4.90 1oeiA12 TRP 65 HB2 0.03 -0.10 0.16 -0.04 3.23 3.28 1oeiA12 TRP 65 HB3 0.03 0.14 -0.12 -0.04 3.23 3.24 1oeiA12 TRP 65 HD1 0.04 -0.20 -0.19 -0.04 7.22 6.82 1oeiA12 TRP 65 HE1 -0.04 0.11 -0.36 -0.04 10.20 9.87 1oeiA12 TRP 65 HE3 0.02 0.04 -0.09 -0.04 7.59 7.52 1oeiA12 TRP 65 HZ2 -0.03 0.22 0.13 -0.04 7.44 7.72 1oeiA12 TRP 65 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.09 1oeiA12 TRP 65 HH2 -0.00 0.02 0.02 -0.04 7.19 7.18 1oeiA12 GLY 66 H 0.33 0.15 0.08 -0.55 8.43 8.45 1oeiA12 GLY 66 HA2 0.16 0.04 0.29 -0.51 4.01 3.99 1oeiA12 GLY 66 HA3 0.19 0.13 0.12 -0.51 4.01 3.94 1oeiA12 GLN 67 H 0.50 -0.11 -0.61 -0.55 8.47 7.71 1oeiA12 GLN 67 HA 0.20 0.17 0.52 -0.75 4.36 4.49 1oeiA12 GLN 67 HB2 0.47 -0.26 -0.15 -0.04 2.15 2.17 1oeiA12 GLN 67 HB3 0.22 0.24 -0.24 -0.04 2.02 2.20 1oeiA12 GLN 67 HG2 0.17 -0.12 -0.04 -0.04 2.40 2.37 1oeiA12 GLN 67 HG3 0.29 -0.02 0.00 -0.04 2.39 2.62 1oeiA12 GLN 67 HE21 0.13 0.43 0.16 -0.04 6.97 7.65 1oeiA12 GLN 67 HE22 0.12 0.63 0.08 -0.04 7.69 8.47 1oeiA12 PRO 68 HA 0.16 -0.00 0.38 -0.51 4.44 4.47 1oeiA12 PRO 68 HB2 0.09 0.09 -0.01 -0.04 2.28 2.41 1oeiA12 PRO 68 HB3 0.20 -0.07 0.05 -0.04 2.02 2.17 1oeiA12 PRO 68 HG2 0.13 0.29 0.03 -0.04 2.03 2.44 1oeiA12 PRO 68 HG3 0.21 -0.11 0.00 -0.04 2.03 2.09 1oeiA12 PRO 68 HD2 0.32 -0.09 -0.12 -0.04 3.68 3.75 1oeiA12 PRO 68 HD3 0.27 -0.04 -0.10 -0.04 3.65 3.73 1oeiA12 HIS 69 H 0.18 0.23 0.08 -0.55 8.41 8.36 1oeiA12 HIS 69 HA 0.02 -0.03 0.22 -0.75 4.63 4.09 1oeiA12 HIS 69 HB2 0.00 0.01 -0.00 -0.04 3.26 3.23 1oeiA12 HIS 69 HB3 -0.00 0.11 -0.10 -0.04 3.20 3.16 1oeiA12 HIS 69 HD2 -0.16 -0.19 -0.21 -0.04 6.97 6.36 1oeiA12 HIS 69 HE1 -0.09 0.03 -0.04 -0.04 7.75 7.60 1oeiA12 GLY 70 H 0.21 0.25 -0.31 -0.55 8.43 8.03 1oeiA12 GLY 70 HA2 0.29 0.14 0.38 -0.51 4.01 4.31 1oeiA12 GLY 70 HA3 0.15 0.08 0.23 -0.51 4.01 3.96 1oeiA12 GLY 71 H -0.23 0.58 -0.51 -0.55 8.43 7.72 1oeiA12 GLY 71 HA2 -0.50 0.16 0.68 -0.51 4.01 3.84 1oeiA12 GLY 71 HA3 -0.41 0.07 0.25 -0.51 4.01 3.41 1oeiA12 GLY 72 H -0.65 -0.02 -0.15 -0.55 8.43 7.06 1oeiA12 GLY 72 HA2 -0.37 0.23 0.78 -0.51 4.01 4.14 1oeiA12 GLY 72 HA3 -0.10 0.03 0.15 -0.51 4.01 3.58 1oeiA12 TRP 73 H -0.71 -0.14 -0.06 -0.55 7.97 6.51 1oeiA12 TRP 73 HA 0.05 0.26 0.71 -0.75 4.62 4.88 1oeiA12 TRP 73 HB2 0.04 -0.00 0.11 -0.04 3.23 3.34 1oeiA12 TRP 73 HB3 0.04 0.11 -0.12 -0.04 3.23 3.22 1oeiA12 TRP 73 HD1 0.08 -0.29 0.09 -0.04 7.22 7.06 1oeiA12 TRP 73 HE1 0.07 0.37 -0.10 -0.04 10.20 10.50 1oeiA12 TRP 73 HE3 0.04 0.01 -0.12 -0.04 7.59 7.48 1oeiA12 TRP 73 HZ2 0.03 0.12 0.13 -0.04 7.44 7.68 1oeiA12 TRP 73 HZ3 0.02 -0.00 -0.04 -0.04 7.13 7.07 1oeiA12 TRP 73 HH2 0.02 -0.00 0.01 -0.04 7.19 7.17 1oeiA12 GLY 74 H 0.60 0.09 0.12 -0.55 8.43 8.69 1oeiA12 GLY 74 HA2 0.22 -0.02 0.30 -0.51 4.01 4.00 1oeiA12 GLY 74 HA3 0.22 0.31 0.52 -0.51 4.01 4.55 1oeiA12 GLN 75 H 0.56 -0.10 -0.03 -0.55 8.47 8.35 1oeiA12 GLN 75 HA 0.22 0.33 0.46 -0.75 4.36 4.61 1oeiA12 GLN 75 HB2 0.38 -0.23 0.12 -0.04 2.15 2.38 1oeiA12 GLN 75 HB3 0.24 0.14 0.18 -0.04 2.02 2.54 1oeiA12 GLN 75 HG2 0.29 0.05 0.19 -0.04 2.40 2.89 1oeiA12 GLN 75 HG3 0.20 0.07 0.17 -0.04 2.39 2.79 1oeiA12 GLN 75 HE21 0.16 0.48 0.08 -0.04 6.97 7.65 1oeiA12 GLN 75 HE22 0.11 -0.15 0.06 -0.04 7.69 7.67 1oeiA12 PRO 76 HA 0.11 0.05 0.62 -0.51 4.44 4.72 1oeiA12 PRO 76 HB2 -0.12 0.08 0.12 -0.04 2.28 2.32 1oeiA12 PRO 76 HB3 -0.05 -0.11 0.09 -0.04 2.02 1.91 1oeiA12 PRO 76 HG2 -0.03 0.32 -0.33 -0.04 2.03 1.95 1oeiA12 PRO 76 HG3 -0.03 -0.16 -0.12 -0.04 2.03 1.69 1oeiA12 PRO 76 HD2 0.20 0.33 -0.91 -0.04 3.68 3.25 1oeiA12 PRO 76 HD3 0.19 -0.18 -0.09 -0.04 3.65 3.54 1oeiA12 HIS 77 H 0.22 0.42 -0.82 -0.55 8.41 7.68 1oeiA12 HIS 77 HA 0.10 -0.03 0.18 -0.75 4.63 4.12 1oeiA12 HIS 77 HB2 0.03 0.01 -0.23 -0.04 3.26 3.04 1oeiA12 HIS 77 HB3 0.02 0.18 0.19 -0.04 3.20 3.55 1oeiA12 HIS 77 HD2 0.02 0.09 0.03 -0.04 6.97 7.06 1oeiA12 HIS 77 HE1 -0.11 0.14 -0.02 -0.04 7.75 7.71 1oeiA12 GLY 78 H -1.22 -0.11 0.17 -0.55 8.43 6.72 1oeiA12 GLY 78 HA2 0.21 0.05 0.19 -0.51 4.01 3.96 1oeiA12 GLY 78 HA3 -0.00 0.13 0.48 -0.51 4.01 4.11 1oeiA12 GLY 79 H -1.19 0.01 0.07 -0.55 8.43 6.78 1oeiA12 GLY 79 HA2 -1.27 0.16 0.78 -0.51 4.01 3.17 1oeiA12 GLY 79 HA3 -0.52 0.09 0.30 -0.51 4.01 3.37 1oeiA12 GLY 80 H -1.31 -0.08 0.05 -0.55 8.43 6.56 1oeiA12 GLY 80 HA2 -0.29 0.18 0.65 -0.51 4.01 4.04 1oeiA12 GLY 80 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 1oeiA12 TRP 81 H -0.01 -0.17 0.06 -0.55 7.97 7.30 1oeiA12 TRP 81 HA 0.04 0.27 0.75 -0.75 4.62 4.94 1oeiA12 TRP 81 HB2 0.03 -0.08 0.15 -0.04 3.23 3.29 1oeiA12 TRP 81 HB3 0.04 0.15 -0.16 -0.04 3.23 3.22 1oeiA12 TRP 81 HD1 0.06 -0.10 -0.09 -0.04 7.22 7.05 1oeiA12 TRP 81 HE1 -0.01 0.30 -0.40 -0.04 10.20 10.05 1oeiA12 TRP 81 HE3 0.02 0.04 -0.07 -0.04 7.59 7.53 1oeiA12 TRP 81 HZ2 -0.02 0.19 0.16 -0.04 7.44 7.72 1oeiA12 TRP 81 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1oeiA12 TRP 81 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 1oeiA12 GLY 82 H 0.25 0.15 0.11 -0.55 8.43 8.39 1oeiA12 GLY 82 HA2 0.07 0.04 0.27 -0.51 4.01 3.89 1oeiA12 GLY 82 HA3 0.13 0.17 0.35 -0.51 4.01 4.15 1oeiA12 GLN 83 H 0.38 -0.10 -0.24 -0.55 8.47 7.96 1oeiA12 GLN 83 HA 0.15 0.01 0.44 -0.75 4.36 4.20 1oeiA12 GLN 83 HB2 0.54 -0.21 -0.07 -0.04 2.15 2.36 1oeiA12 GLN 83 HB3 0.27 0.32 -0.12 -0.04 2.02 2.46 1oeiA12 GLN 83 HG2 0.26 0.09 0.00 -0.04 2.40 2.70 1oeiA12 GLN 83 HG3 0.13 -0.03 0.03 -0.04 2.39 2.48 1oeiA12 GLN 83 HE21 -0.80 0.05 -0.01 -0.04 6.97 6.17 1oeiA12 GLN 83 HE22 -0.57 -0.03 -0.00 -0.04 7.69 7.04 1oeiA12 PRO 84 HA 0.20 0.31 0.29 -0.51 4.44 4.72 1oeiA12 PRO 84 HB2 0.09 0.07 0.06 -0.04 2.28 2.46 1oeiA12 PRO 84 HB3 0.21 -0.07 0.06 -0.04 2.02 2.19 1oeiA12 PRO 84 HG2 0.17 0.30 -0.03 -0.04 2.03 2.42 1oeiA12 PRO 84 HG3 0.26 -0.15 -0.02 -0.04 2.03 2.09 1oeiA12 PRO 84 HD2 0.41 -0.07 -0.44 -0.04 3.68 3.54 1oeiA12 PRO 84 HD3 0.41 -0.05 -0.09 -0.04 3.65 3.89