============================================================================= 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 5.881 -1.359 33.975 -99.200 -91.000 TRP 5 1.040 6.186 -8.118 38.678 -99.200 -91.000 TRP6 5 1.020 8.372 -8.030 39.655 -99.200 -91.000 HIS 9 0.900 -2.088 -5.688 28.274 -99.200 -91.000 TRP 13 1.040 -8.327 -4.853 33.513 -99.200 -91.000 TRP6 13 1.020 -9.836 -6.550 32.757 -99.200 -91.000 HIS 17 0.900 -5.176 4.882 31.223 -99.200 -91.000 TRP 21 1.040 2.536 6.717 31.168 -99.200 -91.000 TRP6 21 1.020 3.151 8.657 32.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA1 HIS 61 H 0.14 0.39 0.02 -0.55 8.41 8.41 1oeiA1 HIS 61 HA 0.00 -0.10 0.07 -0.75 4.63 3.85 1oeiA1 HIS 61 HB2 0.02 0.08 0.09 -0.04 3.26 3.41 1oeiA1 HIS 61 HB3 -0.01 0.00 0.12 -0.04 3.20 3.27 1oeiA1 HIS 61 HD2 -0.19 -0.26 -0.24 -0.04 6.97 6.24 1oeiA1 HIS 61 HE1 -0.11 0.03 -0.03 -0.04 7.75 7.60 1oeiA1 GLY 62 H 0.17 0.21 -0.08 -0.55 8.43 8.19 1oeiA1 GLY 62 HA2 0.24 0.02 0.41 -0.51 4.01 4.17 1oeiA1 GLY 62 HA3 0.13 0.15 0.37 -0.51 4.01 4.14 1oeiA1 GLY 63 H -0.03 0.66 -0.32 -0.55 8.43 8.19 1oeiA1 GLY 63 HA2 -0.49 0.17 0.65 -0.51 4.01 3.83 1oeiA1 GLY 63 HA3 -0.31 0.08 0.27 -0.51 4.01 3.53 1oeiA1 GLY 64 H -0.67 -0.05 -0.17 -0.55 8.43 6.99 1oeiA1 GLY 64 HA2 -0.43 0.23 0.82 -0.51 4.01 4.12 1oeiA1 GLY 64 HA3 -0.10 0.04 0.19 -0.51 4.01 3.62 1oeiA1 TRP 65 H -0.80 -0.14 -0.04 -0.55 7.97 6.44 1oeiA1 TRP 65 HA 0.01 0.28 0.73 -0.75 4.62 4.89 1oeiA1 TRP 65 HB2 0.02 0.02 0.09 -0.04 3.23 3.32 1oeiA1 TRP 65 HB3 0.02 0.12 -0.13 -0.04 3.23 3.19 1oeiA1 TRP 65 HD1 0.05 -0.26 0.09 -0.04 7.22 7.05 1oeiA1 TRP 65 HE1 0.05 0.43 0.04 -0.04 10.20 10.68 1oeiA1 TRP 65 HE3 0.02 0.02 -0.12 -0.04 7.59 7.48 1oeiA1 TRP 65 HZ2 0.03 0.08 0.09 -0.04 7.44 7.60 1oeiA1 TRP 65 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.07 1oeiA1 TRP 65 HH2 0.02 0.01 0.00 -0.04 7.19 7.17 1oeiA1 GLY 66 H 0.57 0.10 0.11 -0.55 8.43 8.66 1oeiA1 GLY 66 HA2 0.15 0.01 0.28 -0.51 4.01 3.94 1oeiA1 GLY 66 HA3 0.14 0.25 0.59 -0.51 4.01 4.49 1oeiA1 GLN 67 H 0.46 -0.11 -0.10 -0.55 8.47 8.17 1oeiA1 GLN 67 HA 0.18 0.16 0.74 -0.75 4.36 4.69 1oeiA1 GLN 67 HB2 0.34 -0.09 0.07 -0.04 2.15 2.43 1oeiA1 GLN 67 HB3 0.20 -0.12 0.11 -0.04 2.02 2.16 1oeiA1 GLN 67 HG2 0.28 0.09 0.11 -0.04 2.40 2.84 1oeiA1 GLN 67 HG3 0.18 0.05 0.08 -0.04 2.39 2.65 1oeiA1 GLN 67 HE21 0.13 0.12 -0.21 -0.04 6.97 6.97 1oeiA1 GLN 67 HE22 0.09 -0.03 -0.19 -0.04 7.69 7.53 1oeiA1 PRO 68 HA 0.03 0.22 0.68 -0.51 4.44 4.86 1oeiA1 PRO 68 HB2 -0.22 0.15 -0.14 -0.04 2.28 2.03 1oeiA1 PRO 68 HB3 -0.55 0.03 0.08 -0.04 2.02 1.53 1oeiA1 PRO 68 HG2 -0.18 0.31 -0.39 -0.04 2.03 1.73 1oeiA1 PRO 68 HG3 -0.28 -0.11 -0.11 -0.04 2.03 1.48 1oeiA1 PRO 68 HD2 0.11 0.34 -0.57 -0.04 3.68 3.51 1oeiA1 PRO 68 HD3 0.09 -0.19 -0.05 -0.04 3.65 3.46 1oeiA1 HIS 69 H 0.07 0.30 0.04 -0.55 8.41 8.28 1oeiA1 HIS 69 HA -0.03 -0.06 0.14 -0.75 4.63 3.93 1oeiA1 HIS 69 HB2 -0.06 0.07 0.02 -0.04 3.26 3.26 1oeiA1 HIS 69 HB3 -0.05 0.11 -0.02 -0.04 3.20 3.20 1oeiA1 HIS 69 HD2 -0.05 0.04 0.00 -0.04 6.97 6.92 1oeiA1 HIS 69 HE1 -0.18 0.03 -0.07 -0.04 7.75 7.49 1oeiA1 GLY 70 H 0.16 0.23 -0.88 -0.55 8.43 7.39 1oeiA1 GLY 70 HA2 0.24 0.05 0.28 -0.51 4.01 4.07 1oeiA1 GLY 70 HA3 0.12 0.19 0.25 -0.51 4.01 4.06 1oeiA1 GLY 71 H -0.11 0.76 -0.17 -0.55 8.43 8.36 1oeiA1 GLY 71 HA2 -0.14 0.15 0.57 -0.51 4.01 4.08 1oeiA1 GLY 71 HA3 -0.26 0.08 0.27 -0.51 4.01 3.59 1oeiA1 GLY 72 H -0.72 -0.02 -0.21 -0.55 8.43 6.93 1oeiA1 GLY 72 HA2 -0.59 0.23 0.82 -0.51 4.01 3.96 1oeiA1 GLY 72 HA3 -0.15 0.04 0.19 -0.51 4.01 3.59 1oeiA1 TRP 73 H -1.00 -0.07 -0.05 -0.55 7.97 6.30 1oeiA1 TRP 73 HA 0.06 0.26 0.63 -0.75 4.62 4.82 1oeiA1 TRP 73 HB2 0.05 -0.00 0.12 -0.04 3.23 3.35 1oeiA1 TRP 73 HB3 0.05 0.12 -0.13 -0.04 3.23 3.22 1oeiA1 TRP 73 HD1 0.07 -0.20 -0.03 -0.04 7.22 7.01 1oeiA1 TRP 73 HE1 0.06 0.57 -0.05 -0.04 10.20 10.74 1oeiA1 TRP 73 HE3 0.03 0.01 -0.10 -0.04 7.59 7.48 1oeiA1 TRP 73 HZ2 0.03 0.09 0.08 -0.04 7.44 7.59 1oeiA1 TRP 73 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.08 1oeiA1 TRP 73 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1oeiA1 GLY 74 H 0.54 0.16 0.08 -0.55 8.43 8.67 1oeiA1 GLY 74 HA2 0.16 0.02 0.30 -0.51 4.01 3.98 1oeiA1 GLY 74 HA3 0.16 0.22 0.37 -0.51 4.01 4.25 1oeiA1 GLN 75 H 0.43 -0.14 -0.53 -0.55 8.47 7.70 1oeiA1 GLN 75 HA 0.18 0.21 0.71 -0.75 4.36 4.71 1oeiA1 GLN 75 HB2 0.36 -0.16 -0.11 -0.04 2.15 2.20 1oeiA1 GLN 75 HB3 0.21 0.07 -0.01 -0.04 2.02 2.25 1oeiA1 GLN 75 HG2 0.25 0.09 0.08 -0.04 2.40 2.77 1oeiA1 GLN 75 HG3 0.19 0.05 -0.01 -0.04 2.39 2.58 1oeiA1 GLN 75 HE21 0.42 0.22 0.11 -0.04 6.97 7.68 1oeiA1 GLN 75 HE22 0.04 -0.09 0.02 -0.04 7.69 7.61 1oeiA1 PRO 76 HA 0.03 0.02 0.77 -0.51 4.44 4.75 1oeiA1 PRO 76 HB2 -0.15 -0.08 0.17 -0.04 2.28 2.19 1oeiA1 PRO 76 HB3 -0.34 0.04 0.17 -0.04 2.02 1.85 1oeiA1 PRO 76 HG2 -0.03 0.30 -0.29 -0.04 2.03 1.97 1oeiA1 PRO 76 HG3 -0.09 -0.00 -0.15 -0.04 2.03 1.75 1oeiA1 PRO 76 HD2 0.16 -0.18 -0.32 -0.04 3.68 3.29 1oeiA1 PRO 76 HD3 0.11 -0.04 -0.24 -0.04 3.65 3.44 1oeiA1 HIS 77 H 0.12 0.12 -0.09 -0.55 8.41 8.01 1oeiA1 HIS 77 HA 0.04 -0.17 0.08 -0.75 4.63 3.82 1oeiA1 HIS 77 HB2 0.01 0.02 0.08 -0.04 3.26 3.33 1oeiA1 HIS 77 HB3 0.06 0.11 0.04 -0.04 3.20 3.36 1oeiA1 HIS 77 HD2 -0.05 -0.21 -0.09 -0.04 6.97 6.57 1oeiA1 HIS 77 HE1 -0.05 0.06 -0.09 -0.04 7.75 7.62 1oeiA1 GLY 78 H 0.28 -0.05 -0.06 -0.55 8.43 8.06 1oeiA1 GLY 78 HA2 0.27 0.06 0.31 -0.51 4.01 4.14 1oeiA1 GLY 78 HA3 0.01 0.25 0.73 -0.51 4.01 4.49 1oeiA1 GLY 79 H -0.42 0.19 -0.14 -0.55 8.43 7.52 1oeiA1 GLY 79 HA2 -0.86 0.18 0.78 -0.51 4.01 3.61 1oeiA1 GLY 79 HA3 -0.33 0.08 0.27 -0.51 4.01 3.53 1oeiA1 GLY 80 H -0.63 -0.13 -0.01 -0.55 8.43 7.12 1oeiA1 GLY 80 HA2 -0.25 0.21 0.71 -0.51 4.01 4.17 1oeiA1 GLY 80 HA3 -0.15 0.03 0.24 -0.51 4.01 3.62 1oeiA1 TRP 81 H -0.28 -0.23 0.02 -0.55 7.97 6.94 1oeiA1 TRP 81 HA 0.01 0.28 0.64 -0.75 4.62 4.79 1oeiA1 TRP 81 HB2 0.01 -0.03 0.16 -0.04 3.23 3.34 1oeiA1 TRP 81 HB3 0.02 0.11 -0.04 -0.04 3.23 3.27 1oeiA1 TRP 81 HD1 0.05 -0.22 0.04 -0.04 7.22 7.05 1oeiA1 TRP 81 HE1 0.04 0.36 -0.10 -0.04 10.20 10.46 1oeiA1 TRP 81 HE3 0.01 0.02 -0.04 -0.04 7.59 7.55 1oeiA1 TRP 81 HZ2 0.00 0.13 0.13 -0.04 7.44 7.67 1oeiA1 TRP 81 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 1oeiA1 TRP 81 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1oeiA1 GLY 82 H 0.31 0.10 0.13 -0.55 8.43 8.43 1oeiA1 GLY 82 HA2 0.08 0.02 0.28 -0.51 4.01 3.87 1oeiA1 GLY 82 HA3 0.09 0.25 0.57 -0.51 4.01 4.42 1oeiA1 GLN 83 H 0.44 -0.12 -0.09 -0.55 8.47 8.16 1oeiA1 GLN 83 HA 0.11 0.09 0.49 -0.75 4.36 4.29 1oeiA1 GLN 83 HB2 0.57 -0.22 0.00 -0.04 2.15 2.47 1oeiA1 GLN 83 HB3 0.26 0.18 -0.27 -0.04 2.02 2.15 1oeiA1 GLN 83 HG2 0.32 0.06 0.04 -0.04 2.40 2.78 1oeiA1 GLN 83 HG3 0.22 0.08 0.04 -0.04 2.39 2.68 1oeiA1 GLN 83 HE21 -0.17 0.05 0.04 -0.04 6.97 6.86 1oeiA1 GLN 83 HE22 -0.39 0.00 0.02 -0.04 7.69 7.28 1oeiA1 PRO 84 HA -0.00 -0.07 0.25 -0.51 4.44 4.11 1oeiA1 PRO 84 HB2 -0.11 0.15 -0.04 -0.04 2.28 2.23 1oeiA1 PRO 84 HB3 -0.11 -0.01 -0.00 -0.04 2.02 1.85 1oeiA1 PRO 84 HG2 -0.01 0.35 -0.29 -0.04 2.03 2.05 1oeiA1 PRO 84 HG3 0.05 -0.12 -0.11 -0.04 2.03 1.80 1oeiA1 PRO 84 HD2 0.22 0.26 -0.73 -0.04 3.68 3.39 1oeiA1 PRO 84 HD3 0.32 -0.22 -0.11 -0.04 3.65 3.60