============================================================================= 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 8.375 -7.066 33.015 -99.200 -91.000 TRP 5 1.040 5.184 -4.467 39.156 -99.200 -91.000 TRP6 5 1.020 7.442 -4.637 39.931 -99.200 -91.000 HIS 9 0.900 -3.743 -8.648 29.868 -99.200 -91.000 TRP 13 1.040 -7.873 -3.896 33.946 -99.200 -91.000 TRP6 13 1.020 -9.596 -5.209 34.979 -99.200 -91.000 HIS 17 0.900 1.528 2.871 27.174 -99.200 -91.000 TRP 21 1.040 -2.575 8.318 30.942 -99.200 -91.000 TRP6 21 1.020 -3.046 9.813 29.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA17 HIS 61 H 0.11 0.01 -0.01 -0.55 8.41 7.97 1oeiA17 HIS 61 HA -0.08 -0.12 0.08 -0.75 4.63 3.76 1oeiA17 HIS 61 HB2 -0.05 0.04 0.03 -0.04 3.26 3.24 1oeiA17 HIS 61 HB3 -0.06 0.06 -0.01 -0.04 3.20 3.16 1oeiA17 HIS 61 HD2 -0.23 0.02 0.03 -0.04 6.97 6.75 1oeiA17 HIS 61 HE1 -0.17 0.14 -0.07 -0.04 7.75 7.60 1oeiA17 GLY 62 H -1.61 0.05 0.03 -0.55 8.43 6.34 1oeiA17 GLY 62 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 1oeiA17 GLY 62 HA3 -0.11 0.15 0.54 -0.51 4.01 4.09 1oeiA17 GLY 63 H -1.29 -0.03 0.13 -0.55 8.43 6.69 1oeiA17 GLY 63 HA2 -1.40 0.15 0.53 -0.51 4.01 2.78 1oeiA17 GLY 63 HA3 -0.62 0.10 0.30 -0.51 4.01 3.28 1oeiA17 GLY 64 H -2.11 -0.08 0.13 -0.55 8.43 5.82 1oeiA17 GLY 64 HA2 -0.22 0.23 0.86 -0.51 4.01 4.38 1oeiA17 GLY 64 HA3 -0.18 0.05 0.27 -0.51 4.01 3.64 1oeiA17 TRP 65 H -0.73 -0.13 0.08 -0.55 7.97 6.64 1oeiA17 TRP 65 HA 0.04 0.29 0.79 -0.75 4.62 4.99 1oeiA17 TRP 65 HB2 0.03 -0.01 0.17 -0.04 3.23 3.38 1oeiA17 TRP 65 HB3 0.03 0.16 -0.11 -0.04 3.23 3.27 1oeiA17 TRP 65 HD1 0.04 -0.11 -0.00 -0.04 7.22 7.10 1oeiA17 TRP 65 HE1 -0.02 0.10 -0.08 -0.04 10.20 10.16 1oeiA17 TRP 65 HE3 0.02 0.11 -0.22 -0.04 7.59 7.46 1oeiA17 TRP 65 HZ2 -0.06 0.19 -0.27 -0.04 7.44 7.25 1oeiA17 TRP 65 HZ3 0.00 0.07 -0.10 -0.04 7.13 7.07 1oeiA17 TRP 65 HH2 -0.03 0.09 -0.03 -0.04 7.19 7.19 1oeiA17 GLY 66 H 0.58 0.15 0.11 -0.55 8.43 8.73 1oeiA17 GLY 66 HA2 0.21 0.06 0.27 -0.51 4.01 4.04 1oeiA17 GLY 66 HA3 0.19 0.17 0.16 -0.51 4.01 4.01 1oeiA17 GLN 67 H 0.41 -0.10 -0.45 -0.55 8.47 7.79 1oeiA17 GLN 67 HA 0.23 0.18 0.57 -0.75 4.36 4.57 1oeiA17 GLN 67 HB2 0.47 0.06 0.03 -0.04 2.15 2.66 1oeiA17 GLN 67 HB3 0.29 -0.23 0.01 -0.04 2.02 2.05 1oeiA17 GLN 67 HG2 0.24 0.12 -0.07 -0.04 2.40 2.65 1oeiA17 GLN 67 HG3 0.06 -0.28 -0.42 -0.04 2.39 1.71 1oeiA17 GLN 67 HE21 0.15 0.42 0.09 -0.04 6.97 7.59 1oeiA17 GLN 67 HE22 0.14 -0.02 0.13 -0.04 7.69 7.90 1oeiA17 PRO 68 HA 0.12 0.03 0.18 -0.51 4.44 4.26 1oeiA17 PRO 68 HB2 0.01 0.12 0.07 -0.04 2.28 2.45 1oeiA17 PRO 68 HB3 0.14 -0.05 0.07 -0.04 2.02 2.13 1oeiA17 PRO 68 HG2 0.01 0.29 0.02 -0.04 2.03 2.31 1oeiA17 PRO 68 HG3 0.03 -0.11 0.04 -0.04 2.03 1.96 1oeiA17 PRO 68 HD2 0.01 -0.17 -0.18 -0.04 3.68 3.31 1oeiA17 PRO 68 HD3 0.00 0.02 0.01 -0.04 3.65 3.64 1oeiA17 HIS 69 H 0.18 0.37 0.31 -0.55 8.41 8.73 1oeiA17 HIS 69 HA 0.06 -0.03 0.30 -0.75 4.63 4.21 1oeiA17 HIS 69 HB2 0.00 0.02 0.04 -0.04 3.26 3.29 1oeiA17 HIS 69 HB3 -0.01 0.13 0.01 -0.04 3.20 3.29 1oeiA17 HIS 69 HD2 -0.10 -0.15 -0.17 -0.04 6.97 6.50 1oeiA17 HIS 69 HE1 -0.10 0.05 -0.05 -0.04 7.75 7.60 1oeiA17 GLY 70 H 0.23 0.26 -0.23 -0.55 8.43 8.14 1oeiA17 GLY 70 HA2 0.31 0.16 0.35 -0.51 4.01 4.33 1oeiA17 GLY 70 HA3 0.14 0.11 0.19 -0.51 4.01 3.94 1oeiA17 GLY 71 H -0.38 0.53 -0.55 -0.55 8.43 7.49 1oeiA17 GLY 71 HA2 -0.25 0.17 0.59 -0.51 4.01 4.01 1oeiA17 GLY 71 HA3 -0.39 0.08 0.23 -0.51 4.01 3.43 1oeiA17 GLY 72 H -0.64 -0.06 -0.10 -0.55 8.43 7.07 1oeiA17 GLY 72 HA2 -0.50 0.22 0.82 -0.51 4.01 4.04 1oeiA17 GLY 72 HA3 -0.06 0.05 0.15 -0.51 4.01 3.64 1oeiA17 TRP 73 H -0.36 -0.16 -0.05 -0.55 7.97 6.86 1oeiA17 TRP 73 HA 0.05 0.28 0.72 -0.75 4.62 4.92 1oeiA17 TRP 73 HB2 0.06 -0.07 0.11 -0.04 3.23 3.29 1oeiA17 TRP 73 HB3 0.05 0.15 -0.20 -0.04 3.23 3.19 1oeiA17 TRP 73 HD1 0.10 -0.23 -0.05 -0.04 7.22 7.00 1oeiA17 TRP 73 HE1 0.07 0.41 -0.41 -0.04 10.20 10.23 1oeiA17 TRP 73 HE3 0.04 0.01 -0.11 -0.04 7.59 7.49 1oeiA17 TRP 73 HZ2 0.02 0.13 0.12 -0.04 7.44 7.67 1oeiA17 TRP 73 HZ3 0.03 0.00 -0.04 -0.04 7.13 7.08 1oeiA17 TRP 73 HH2 0.02 0.00 -0.01 -0.04 7.19 7.17 1oeiA17 GLY 74 H 0.43 0.16 0.11 -0.55 8.43 8.58 1oeiA17 GLY 74 HA2 0.20 0.05 0.32 -0.51 4.01 4.07 1oeiA17 GLY 74 HA3 0.22 0.12 0.34 -0.51 4.01 4.18 1oeiA17 GLN 75 H 0.51 -0.04 -0.07 -0.55 8.47 8.33 1oeiA17 GLN 75 HA 0.22 0.31 0.52 -0.75 4.36 4.65 1oeiA17 GLN 75 HB2 0.51 -0.21 0.10 -0.04 2.15 2.51 1oeiA17 GLN 75 HB3 0.28 0.17 0.25 -0.04 2.02 2.68 1oeiA17 GLN 75 HG2 0.28 0.09 0.19 -0.04 2.40 2.92 1oeiA17 GLN 75 HG3 0.18 0.03 0.16 -0.04 2.39 2.73 1oeiA17 GLN 75 HE21 0.06 0.20 0.08 -0.04 6.97 7.27 1oeiA17 GLN 75 HE22 -0.66 -0.09 0.06 -0.04 7.69 6.97 1oeiA17 PRO 76 HA 0.16 0.08 0.60 -0.51 4.44 4.77 1oeiA17 PRO 76 HB2 0.02 0.10 0.14 -0.04 2.28 2.50 1oeiA17 PRO 76 HB3 0.12 -0.09 0.15 -0.04 2.02 2.16 1oeiA17 PRO 76 HG2 0.07 0.30 -0.14 -0.04 2.03 2.22 1oeiA17 PRO 76 HG3 0.11 -0.08 -0.06 -0.04 2.03 1.95 1oeiA17 PRO 76 HD2 0.31 0.09 -0.72 -0.04 3.68 3.32 1oeiA17 PRO 76 HD3 0.34 -0.10 -0.03 -0.04 3.65 3.81 1oeiA17 HIS 77 H 0.21 0.49 -0.45 -0.55 8.41 8.11 1oeiA17 HIS 77 HA 0.03 -0.07 0.24 -0.75 4.63 4.08 1oeiA17 HIS 77 HB2 0.02 0.04 -0.06 -0.04 3.26 3.22 1oeiA17 HIS 77 HB3 0.00 0.15 -0.15 -0.04 3.20 3.15 1oeiA17 HIS 77 HD2 -0.14 -0.18 -0.19 -0.04 6.97 6.41 1oeiA17 HIS 77 HE1 -0.10 0.04 -0.05 -0.04 7.75 7.60 1oeiA17 GLY 78 H 0.18 0.49 -0.06 -0.55 8.43 8.49 1oeiA17 GLY 78 HA2 0.23 -0.07 0.38 -0.51 4.01 4.05 1oeiA17 GLY 78 HA3 0.08 0.17 0.32 -0.51 4.01 4.07 1oeiA17 GLY 79 H -0.45 0.58 -0.46 -0.55 8.43 7.55 1oeiA17 GLY 79 HA2 -0.47 0.16 0.58 -0.51 4.01 3.77 1oeiA17 GLY 79 HA3 -0.45 0.09 0.25 -0.51 4.01 3.40 1oeiA17 GLY 80 H -0.60 -0.04 -0.14 -0.55 8.43 7.10 1oeiA17 GLY 80 HA2 -0.41 0.23 0.80 -0.51 4.01 4.11 1oeiA17 GLY 80 HA3 -0.12 0.05 0.15 -0.51 4.01 3.59 1oeiA17 TRP 81 H -0.51 -0.13 -0.04 -0.55 7.97 6.74 1oeiA17 TRP 81 HA 0.04 0.29 0.69 -0.75 4.62 4.88 1oeiA17 TRP 81 HB2 0.03 -0.02 0.10 -0.04 3.23 3.30 1oeiA17 TRP 81 HB3 0.04 0.14 -0.17 -0.04 3.23 3.19 1oeiA17 TRP 81 HD1 0.06 -0.33 0.06 -0.04 7.22 6.97 1oeiA17 TRP 81 HE1 0.05 0.54 0.02 -0.04 10.20 10.76 1oeiA17 TRP 81 HE3 0.03 0.02 -0.11 -0.04 7.59 7.49 1oeiA17 TRP 81 HZ2 0.01 0.08 0.08 -0.04 7.44 7.57 1oeiA17 TRP 81 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.08 1oeiA17 TRP 81 HH2 0.01 0.00 -0.00 -0.04 7.19 7.17 1oeiA17 GLY 82 H 0.47 0.13 0.12 -0.55 8.43 8.61 1oeiA17 GLY 82 HA2 0.12 0.04 0.30 -0.51 4.01 3.96 1oeiA17 GLY 82 HA3 0.14 0.19 0.53 -0.51 4.01 4.36 1oeiA17 GLN 83 H 0.51 -0.06 -0.11 -0.55 8.47 8.26 1oeiA17 GLN 83 HA 0.17 0.04 0.30 -0.75 4.36 4.12 1oeiA17 GLN 83 HB2 0.46 -0.09 0.03 -0.04 2.15 2.50 1oeiA17 GLN 83 HB3 0.25 0.10 0.06 -0.04 2.02 2.40 1oeiA17 GLN 83 HG2 0.30 0.15 0.10 -0.04 2.40 2.91 1oeiA17 GLN 83 HG3 0.17 -0.07 0.07 -0.04 2.39 2.52 1oeiA17 GLN 83 HE21 0.07 0.04 -0.11 -0.04 6.97 6.94 1oeiA17 GLN 83 HE22 0.04 -0.01 -0.10 -0.04 7.69 7.58 1oeiA17 PRO 84 HA 0.16 0.29 0.47 -0.51 4.44 4.85 1oeiA17 PRO 84 HB2 0.02 0.10 0.02 -0.04 2.28 2.39 1oeiA17 PRO 84 HB3 0.09 -0.03 0.07 -0.04 2.02 2.11 1oeiA17 PRO 84 HG2 0.03 0.28 -0.23 -0.04 2.03 2.07 1oeiA17 PRO 84 HG3 0.11 -0.16 -0.13 -0.04 2.03 1.81 1oeiA17 PRO 84 HD2 0.20 0.34 -0.79 -0.04 3.68 3.39 1oeiA17 PRO 84 HD3 0.24 -0.21 -0.11 -0.04 3.65 3.53