============================================================================= 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 1.996 -2.853 41.458 -99.200 -91.000 TRP 5 1.040 6.507 -3.173 36.099 -99.200 -91.000 TRP6 5 1.020 8.340 -1.887 36.955 -99.200 -91.000 HIS 9 0.900 -1.928 -7.345 30.070 -99.200 -91.000 TRP 13 1.040 -7.887 -4.104 32.014 -99.200 -91.000 TRP6 13 1.020 -9.855 -5.294 31.331 -99.200 -91.000 HIS 17 0.900 -0.389 4.235 34.778 -99.200 -91.000 TRP 21 1.040 2.831 4.906 28.360 -99.200 -91.000 TRP6 21 1.020 4.713 6.241 29.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA16 HIS 61 H 0.22 0.32 -0.40 -0.55 8.41 8.01 1oeiA16 HIS 61 HA 0.07 -0.03 0.14 -0.75 4.63 4.06 1oeiA16 HIS 61 HB2 0.03 0.07 0.01 -0.04 3.26 3.33 1oeiA16 HIS 61 HB3 0.03 -0.04 0.02 -0.04 3.20 3.16 1oeiA16 HIS 61 HD2 -0.10 -0.12 0.03 -0.04 6.97 6.73 1oeiA16 HIS 61 HE1 -0.10 0.05 -0.16 -0.04 7.75 7.50 1oeiA16 GLY 62 H 0.03 0.23 0.01 -0.55 8.43 8.16 1oeiA16 GLY 62 HA2 0.40 0.04 0.56 -0.51 4.01 4.50 1oeiA16 GLY 62 HA3 0.06 0.07 0.39 -0.51 4.01 4.02 1oeiA16 GLY 63 H -0.86 0.30 0.25 -0.55 8.43 7.57 1oeiA16 GLY 63 HA2 -1.50 0.02 0.21 -0.51 4.01 2.23 1oeiA16 GLY 63 HA3 -0.77 0.15 0.59 -0.51 4.01 3.47 1oeiA16 GLY 64 H -1.02 0.14 0.20 -0.55 8.43 7.20 1oeiA16 GLY 64 HA2 -0.14 0.17 0.59 -0.51 4.01 4.12 1oeiA16 GLY 64 HA3 0.08 0.09 0.34 -0.51 4.01 4.01 1oeiA16 TRP 65 H -0.19 -0.06 0.21 -0.55 7.97 7.38 1oeiA16 TRP 65 HA 0.07 0.17 0.86 -0.75 4.62 4.97 1oeiA16 TRP 65 HB2 0.05 -0.08 0.21 -0.04 3.23 3.37 1oeiA16 TRP 65 HB3 0.04 0.17 -0.07 -0.04 3.23 3.33 1oeiA16 TRP 65 HD1 0.06 -0.24 0.12 -0.04 7.22 7.11 1oeiA16 TRP 65 HE1 -0.02 0.11 0.18 -0.04 10.20 10.42 1oeiA16 TRP 65 HE3 0.02 0.07 -0.10 -0.04 7.59 7.54 1oeiA16 TRP 65 HZ2 -0.05 0.00 -0.09 -0.04 7.44 7.27 1oeiA16 TRP 65 HZ3 -0.00 0.04 -0.05 -0.04 7.13 7.08 1oeiA16 TRP 65 HH2 -0.02 0.04 -0.06 -0.04 7.19 7.11 1oeiA16 GLY 66 H 0.33 0.15 0.17 -0.55 8.43 8.54 1oeiA16 GLY 66 HA2 0.09 0.05 0.32 -0.51 4.01 3.96 1oeiA16 GLY 66 HA3 0.14 0.11 0.48 -0.51 4.01 4.22 1oeiA16 GLN 67 H 0.55 -0.05 -0.11 -0.55 8.47 8.31 1oeiA16 GLN 67 HA 0.17 0.10 0.36 -0.75 4.36 4.24 1oeiA16 GLN 67 HB2 0.54 0.12 -0.04 -0.04 2.15 2.72 1oeiA16 GLN 67 HB3 0.25 0.01 -0.15 -0.04 2.02 2.09 1oeiA16 GLN 67 HG2 0.08 0.05 -0.03 -0.04 2.40 2.47 1oeiA16 GLN 67 HG3 0.06 -0.11 0.03 -0.04 2.39 2.33 1oeiA16 GLN 67 HE21 0.15 0.02 -0.01 -0.04 6.97 7.09 1oeiA16 GLN 67 HE22 -0.44 -0.01 0.00 -0.04 7.69 7.20 1oeiA16 PRO 68 HA 0.17 0.08 0.75 -0.51 4.44 4.93 1oeiA16 PRO 68 HB2 0.14 0.17 0.04 -0.04 2.28 2.59 1oeiA16 PRO 68 HB3 0.17 -0.08 0.14 -0.04 2.02 2.20 1oeiA16 PRO 68 HG2 0.24 0.11 0.22 -0.04 2.03 2.56 1oeiA16 PRO 68 HG3 0.26 -0.05 0.19 -0.04 2.03 2.38 1oeiA16 PRO 68 HD2 0.41 -0.09 -0.30 -0.04 3.68 3.66 1oeiA16 PRO 68 HD3 0.34 0.20 0.16 -0.04 3.65 4.31 1oeiA16 HIS 69 H 0.28 0.19 -0.12 -0.55 8.41 8.22 1oeiA16 HIS 69 HA 0.16 -0.06 0.17 -0.75 4.63 4.14 1oeiA16 HIS 69 HB2 0.11 0.11 0.01 -0.04 3.26 3.46 1oeiA16 HIS 69 HB3 0.09 0.21 -0.02 -0.04 3.20 3.44 1oeiA16 HIS 69 HD2 0.04 -0.02 0.10 -0.04 6.97 7.05 1oeiA16 HIS 69 HE1 -0.06 0.10 -0.03 -0.04 7.75 7.71 1oeiA16 GLY 70 H -1.41 0.08 0.16 -0.55 8.43 6.71 1oeiA16 GLY 70 HA2 0.30 0.14 0.67 -0.51 4.01 4.61 1oeiA16 GLY 70 HA3 -0.05 0.10 0.31 -0.51 4.01 3.86 1oeiA16 GLY 71 H -0.87 -0.04 0.15 -0.55 8.43 7.13 1oeiA16 GLY 71 HA2 -1.71 0.16 0.54 -0.51 4.01 2.49 1oeiA16 GLY 71 HA3 -0.58 0.09 0.34 -0.51 4.01 3.35 1oeiA16 GLY 72 H -0.49 -0.12 0.14 -0.55 8.43 7.41 1oeiA16 GLY 72 HA2 -0.11 0.23 0.87 -0.51 4.01 4.48 1oeiA16 GLY 72 HA3 0.05 0.09 0.37 -0.51 4.01 4.01 1oeiA16 TRP 73 H 0.17 -0.25 0.06 -0.55 7.97 7.41 1oeiA16 TRP 73 HA 0.06 0.55 0.73 -0.75 4.62 5.21 1oeiA16 TRP 73 HB2 0.02 -0.11 0.13 -0.04 3.23 3.23 1oeiA16 TRP 73 HB3 0.04 0.17 -0.16 -0.04 3.23 3.24 1oeiA16 TRP 73 HD1 0.06 -0.14 -0.11 -0.04 7.22 6.98 1oeiA16 TRP 73 HE1 -0.03 0.05 -0.31 -0.04 10.20 9.87 1oeiA16 TRP 73 HE3 0.02 0.05 -0.10 -0.04 7.59 7.51 1oeiA16 TRP 73 HZ2 -0.03 0.17 -0.03 -0.04 7.44 7.51 1oeiA16 TRP 73 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.08 1oeiA16 TRP 73 HH2 -0.01 0.01 0.01 -0.04 7.19 7.16 1oeiA16 GLY 74 H 0.18 0.18 0.10 -0.55 8.43 8.34 1oeiA16 GLY 74 HA2 -0.01 0.06 0.30 -0.51 4.01 3.84 1oeiA16 GLY 74 HA3 0.05 0.09 0.32 -0.51 4.01 3.95 1oeiA16 GLN 75 H 0.31 -0.06 -0.39 -0.55 8.47 7.77 1oeiA16 GLN 75 HA 0.07 0.08 0.24 -0.75 4.36 4.00 1oeiA16 GLN 75 HB2 0.50 -0.19 -0.16 -0.04 2.15 2.26 1oeiA16 GLN 75 HB3 0.20 0.24 -0.13 -0.04 2.02 2.28 1oeiA16 GLN 75 HG2 0.16 0.04 -0.04 -0.04 2.40 2.51 1oeiA16 GLN 75 HG3 0.02 0.03 -0.03 -0.04 2.39 2.37 1oeiA16 GLN 75 HE21 -1.53 0.03 -0.06 -0.04 6.97 5.36 1oeiA16 GLN 75 HE22 -0.67 -0.04 -0.00 -0.04 7.69 6.94 1oeiA16 PRO 76 HA 0.25 0.08 0.67 -0.51 4.44 4.93 1oeiA16 PRO 76 HB2 0.17 0.02 -0.17 -0.04 2.28 2.26 1oeiA16 PRO 76 HB3 0.25 -0.06 0.11 -0.04 2.02 2.28 1oeiA16 PRO 76 HG2 0.24 0.25 -0.19 -0.04 2.03 2.29 1oeiA16 PRO 76 HG3 0.30 -0.09 0.07 -0.04 2.03 2.28 1oeiA16 PRO 76 HD2 0.48 0.05 -0.25 -0.04 3.68 3.92 1oeiA16 PRO 76 HD3 0.47 -0.07 -0.09 -0.04 3.65 3.92 1oeiA16 HIS 77 H 0.25 0.34 -0.33 -0.55 8.41 8.12 1oeiA16 HIS 77 HA 0.04 0.00 0.25 -0.75 4.63 4.17 1oeiA16 HIS 77 HB2 0.01 0.25 -0.10 -0.04 3.26 3.38 1oeiA16 HIS 77 HB3 -0.00 0.17 -0.01 -0.04 3.20 3.31 1oeiA16 HIS 77 HD2 -0.08 0.07 -0.00 -0.04 6.97 6.91 1oeiA16 HIS 77 HE1 -0.26 0.09 -0.30 -0.04 7.75 7.23 1oeiA16 GLY 78 H 0.01 0.88 0.44 -0.55 8.43 9.22 1oeiA16 GLY 78 HA2 0.26 -0.09 0.19 -0.51 4.01 3.87 1oeiA16 GLY 78 HA3 0.13 0.12 0.54 -0.51 4.01 4.29 1oeiA16 GLY 79 H -1.13 0.10 -0.58 -0.55 8.43 6.27 1oeiA16 GLY 79 HA2 -1.48 0.16 0.80 -0.51 4.01 2.98 1oeiA16 GLY 79 HA3 -0.84 0.04 0.28 -0.51 4.01 2.99 1oeiA16 GLY 80 H -0.72 0.39 0.11 -0.55 8.43 7.67 1oeiA16 GLY 80 HA2 -0.21 0.20 0.41 -0.51 4.01 3.90 1oeiA16 GLY 80 HA3 0.06 0.03 0.21 -0.51 4.01 3.80 1oeiA16 TRP 81 H -0.30 -0.02 0.02 -0.55 7.97 7.13 1oeiA16 TRP 81 HA 0.05 0.25 0.69 -0.75 4.62 4.85 1oeiA16 TRP 81 HB2 0.03 0.02 0.07 -0.04 3.23 3.30 1oeiA16 TRP 81 HB3 0.04 0.13 -0.19 -0.04 3.23 3.17 1oeiA16 TRP 81 HD1 0.04 -0.26 0.07 -0.04 7.22 7.02 1oeiA16 TRP 81 HE1 0.01 0.05 -0.23 -0.04 10.20 9.99 1oeiA16 TRP 81 HE3 0.02 0.01 -0.11 -0.04 7.59 7.47 1oeiA16 TRP 81 HZ2 0.01 0.18 0.13 -0.04 7.44 7.72 1oeiA16 TRP 81 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.09 1oeiA16 TRP 81 HH2 0.01 -0.01 0.04 -0.04 7.19 7.19 1oeiA16 GLY 82 H 0.41 0.11 0.10 -0.55 8.43 8.51 1oeiA16 GLY 82 HA2 0.08 0.02 0.28 -0.51 4.01 3.87 1oeiA16 GLY 82 HA3 0.13 0.18 0.49 -0.51 4.01 4.31 1oeiA16 GLN 83 H 0.49 -0.03 -0.14 -0.55 8.47 8.24 1oeiA16 GLN 83 HA 0.11 0.11 0.60 -0.75 4.36 4.42 1oeiA16 GLN 83 HB2 0.32 0.14 -0.23 -0.04 2.15 2.34 1oeiA16 GLN 83 HB3 0.19 -0.09 -0.42 -0.04 2.02 1.66 1oeiA16 GLN 83 HG2 0.23 -0.01 -0.22 -0.04 2.40 2.36 1oeiA16 GLN 83 HG3 0.10 0.02 -0.10 -0.04 2.39 2.37 1oeiA16 GLN 83 HE21 0.05 0.10 -0.29 -0.04 6.97 6.80 1oeiA16 GLN 83 HE22 -0.05 -0.00 -0.10 -0.04 7.69 7.50 1oeiA16 PRO 84 HA 0.19 0.26 0.26 -0.51 4.44 4.64 1oeiA16 PRO 84 HB2 0.11 0.00 -0.13 -0.04 2.28 2.23 1oeiA16 PRO 84 HB3 0.18 -0.03 -0.08 -0.04 2.02 2.05 1oeiA16 PRO 84 HG2 0.13 0.22 -0.27 -0.04 2.03 2.07 1oeiA16 PRO 84 HG3 0.19 -0.09 -0.02 -0.04 2.03 2.08 1oeiA16 PRO 84 HD2 0.27 0.10 -0.59 -0.04 3.68 3.42 1oeiA16 PRO 84 HD3 0.25 0.22 0.02 -0.04 3.65 4.10