============================================================================= 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 2.994 -0.386 36.666 -99.200 -91.000 TRP 5 1.040 6.335 -6.898 38.783 -99.200 -91.000 TRP6 5 1.020 8.511 -7.063 39.770 -99.200 -91.000 HIS 9 0.900 -3.603 -8.516 30.143 -99.200 -91.000 TRP 13 1.040 -8.740 -3.812 33.906 -99.200 -91.000 TRP6 13 1.020 -10.374 -5.424 34.602 -99.200 -91.000 HIS 17 0.900 -0.212 2.743 26.191 -99.200 -91.000 TRP 21 1.040 -1.978 8.101 31.552 -99.200 -91.000 TRP6 21 1.020 -3.026 9.693 30.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA6 HIS 61 H 0.16 0.09 0.10 -0.55 8.41 8.21 1oeiA6 HIS 61 HA 0.03 0.24 0.21 -0.75 4.63 4.35 1oeiA6 HIS 61 HB2 0.09 0.09 -0.04 -0.04 3.26 3.36 1oeiA6 HIS 61 HB3 0.14 -0.29 -0.20 -0.04 3.20 2.80 1oeiA6 HIS 61 HD2 0.25 -0.20 -0.26 -0.04 6.97 6.72 1oeiA6 HIS 61 HE1 0.11 0.10 0.05 -0.04 7.75 7.96 1oeiA6 GLY 62 H 0.27 -0.10 0.16 -0.55 8.43 8.21 1oeiA6 GLY 62 HA2 0.64 0.00 0.29 -0.51 4.01 4.42 1oeiA6 GLY 62 HA3 0.14 0.27 0.81 -0.51 4.01 4.72 1oeiA6 GLY 63 H -0.25 0.01 0.09 -0.55 8.43 7.73 1oeiA6 GLY 63 HA2 -1.39 0.16 0.54 -0.51 4.01 2.82 1oeiA6 GLY 63 HA3 -0.47 0.11 0.30 -0.51 4.01 3.44 1oeiA6 GLY 64 H -0.75 -0.19 0.19 -0.55 8.43 7.13 1oeiA6 GLY 64 HA2 -0.30 0.26 0.84 -0.51 4.01 4.30 1oeiA6 GLY 64 HA3 -0.19 0.03 0.30 -0.51 4.01 3.63 1oeiA6 TRP 65 H -0.24 -0.20 0.07 -0.55 7.97 7.05 1oeiA6 TRP 65 HA 0.01 0.31 0.75 -0.75 4.62 4.94 1oeiA6 TRP 65 HB2 0.01 -0.08 0.16 -0.04 3.23 3.28 1oeiA6 TRP 65 HB3 0.02 0.14 -0.10 -0.04 3.23 3.25 1oeiA6 TRP 65 HD1 0.04 -0.19 0.09 -0.04 7.22 7.12 1oeiA6 TRP 65 HE1 0.11 -0.02 -0.08 -0.04 10.20 10.17 1oeiA6 TRP 65 HE3 0.02 0.04 -0.12 -0.04 7.59 7.49 1oeiA6 TRP 65 HZ2 0.04 0.20 -0.06 -0.04 7.44 7.58 1oeiA6 TRP 65 HZ3 0.02 0.02 -0.04 -0.04 7.13 7.09 1oeiA6 TRP 65 HH2 0.02 0.03 0.01 -0.04 7.19 7.21 1oeiA6 GLY 66 H 0.29 0.11 0.13 -0.55 8.43 8.41 1oeiA6 GLY 66 HA2 0.07 0.02 0.29 -0.51 4.01 3.87 1oeiA6 GLY 66 HA3 0.08 0.23 0.53 -0.51 4.01 4.35 1oeiA6 GLN 67 H 0.38 -0.12 -0.11 -0.55 8.47 8.07 1oeiA6 GLN 67 HA -0.05 0.10 0.43 -0.75 4.36 4.10 1oeiA6 GLN 67 HB2 0.50 -0.24 0.11 -0.04 2.15 2.48 1oeiA6 GLN 67 HB3 -0.36 0.11 -0.03 -0.04 2.02 1.70 1oeiA6 GLN 67 HG2 0.37 0.01 0.01 -0.04 2.40 2.74 1oeiA6 GLN 67 HG3 -0.09 0.10 0.01 -0.04 2.39 2.36 1oeiA6 GLN 67 HE21 -0.08 0.01 -0.06 -0.04 6.97 6.79 1oeiA6 GLN 67 HE22 -0.02 0.11 -0.19 -0.04 7.69 7.55 1oeiA6 PRO 68 HA 0.14 0.11 0.56 -0.51 4.44 4.73 1oeiA6 PRO 68 HB2 0.08 0.14 -0.11 -0.04 2.28 2.35 1oeiA6 PRO 68 HB3 0.09 -0.01 0.08 -0.04 2.02 2.14 1oeiA6 PRO 68 HG2 0.06 0.34 -0.16 -0.04 2.03 2.22 1oeiA6 PRO 68 HG3 -0.00 -0.12 0.07 -0.04 2.03 1.93 1oeiA6 PRO 68 HD2 0.21 0.29 -0.51 -0.04 3.68 3.63 1oeiA6 PRO 68 HD3 0.25 -0.21 0.11 -0.04 3.65 3.77 1oeiA6 HIS 69 H 0.16 0.12 0.01 -0.55 8.41 8.15 1oeiA6 HIS 69 HA 0.00 -0.06 0.22 -0.75 4.63 4.04 1oeiA6 HIS 69 HB2 -0.01 -0.01 -0.00 -0.04 3.26 3.21 1oeiA6 HIS 69 HB3 -0.01 0.17 -0.02 -0.04 3.20 3.30 1oeiA6 HIS 69 HD2 -0.16 -0.18 -0.21 -0.04 6.97 6.37 1oeiA6 HIS 69 HE1 -0.10 0.04 -0.04 -0.04 7.75 7.60 1oeiA6 GLY 70 H 0.13 0.10 -0.25 -0.55 8.43 7.86 1oeiA6 GLY 70 HA2 0.18 -0.01 0.36 -0.51 4.01 4.03 1oeiA6 GLY 70 HA3 0.04 0.29 0.32 -0.51 4.01 4.15 1oeiA6 GLY 71 H -0.39 0.65 -0.38 -0.55 8.43 7.77 1oeiA6 GLY 71 HA2 -0.42 0.15 0.54 -0.51 4.01 3.77 1oeiA6 GLY 71 HA3 -0.41 0.09 0.26 -0.51 4.01 3.44 1oeiA6 GLY 72 H -0.65 -0.05 -0.17 -0.55 8.43 7.01 1oeiA6 GLY 72 HA2 -0.44 0.22 0.81 -0.51 4.01 4.09 1oeiA6 GLY 72 HA3 -0.10 0.04 0.16 -0.51 4.01 3.60 1oeiA6 TRP 73 H -0.64 -0.15 -0.07 -0.55 7.97 6.56 1oeiA6 TRP 73 HA 0.04 0.29 0.71 -0.75 4.62 4.90 1oeiA6 TRP 73 HB2 0.04 -0.02 0.10 -0.04 3.23 3.31 1oeiA6 TRP 73 HB3 0.04 0.13 -0.18 -0.04 3.23 3.18 1oeiA6 TRP 73 HD1 0.07 -0.34 -0.00 -0.04 7.22 6.91 1oeiA6 TRP 73 HE1 0.04 0.61 0.06 -0.04 10.20 10.87 1oeiA6 TRP 73 HE3 0.03 0.02 -0.11 -0.04 7.59 7.49 1oeiA6 TRP 73 HZ2 0.01 0.08 0.07 -0.04 7.44 7.55 1oeiA6 TRP 73 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.07 1oeiA6 TRP 73 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1oeiA6 GLY 74 H 0.51 0.15 0.08 -0.55 8.43 8.63 1oeiA6 GLY 74 HA2 0.20 0.06 0.27 -0.51 4.01 4.03 1oeiA6 GLY 74 HA3 0.21 0.15 0.25 -0.51 4.01 4.11 1oeiA6 GLN 75 H 0.54 -0.03 -0.23 -0.55 8.47 8.21 1oeiA6 GLN 75 HA 0.20 0.15 0.38 -0.75 4.36 4.34 1oeiA6 GLN 75 HB2 0.36 -0.10 0.03 -0.04 2.15 2.41 1oeiA6 GLN 75 HB3 0.17 0.04 0.09 -0.04 2.02 2.28 1oeiA6 GLN 75 HG2 0.22 0.11 0.12 -0.04 2.40 2.81 1oeiA6 GLN 75 HG3 0.12 0.08 0.09 -0.04 2.39 2.64 1oeiA6 GLN 75 HE21 0.43 0.26 0.10 -0.04 6.97 7.71 1oeiA6 GLN 75 HE22 -0.14 -0.07 0.04 -0.04 7.69 7.49 1oeiA6 PRO 76 HA 0.13 0.02 0.57 -0.51 4.44 4.65 1oeiA6 PRO 76 HB2 -0.03 0.13 0.07 -0.04 2.28 2.40 1oeiA6 PRO 76 HB3 0.05 -0.07 0.08 -0.04 2.02 2.04 1oeiA6 PRO 76 HG2 0.03 0.36 -0.21 -0.04 2.03 2.17 1oeiA6 PRO 76 HG3 0.03 -0.06 -0.14 -0.04 2.03 1.82 1oeiA6 PRO 76 HD2 0.24 -0.00 -0.56 -0.04 3.68 3.32 1oeiA6 PRO 76 HD3 0.20 -0.06 -0.10 -0.04 3.65 3.65 1oeiA6 HIS 77 H 0.19 0.54 -0.03 -0.55 8.41 8.57 1oeiA6 HIS 77 HA 0.01 -0.06 0.30 -0.75 4.63 4.14 1oeiA6 HIS 77 HB2 -0.01 -0.01 -0.04 -0.04 3.26 3.16 1oeiA6 HIS 77 HB3 -0.02 0.18 -0.10 -0.04 3.20 3.21 1oeiA6 HIS 77 HD2 -0.20 -0.23 -0.16 -0.04 6.97 6.34 1oeiA6 HIS 77 HE1 -0.11 0.05 -0.03 -0.04 7.75 7.61 1oeiA6 GLY 78 H 0.21 0.27 -0.05 -0.55 8.43 8.31 1oeiA6 GLY 78 HA2 0.28 0.04 0.41 -0.51 4.01 4.23 1oeiA6 GLY 78 HA3 0.12 0.12 0.32 -0.51 4.01 4.06 1oeiA6 GLY 79 H -0.29 0.52 -0.50 -0.55 8.43 7.62 1oeiA6 GLY 79 HA2 -0.59 0.17 0.60 -0.51 4.01 3.67 1oeiA6 GLY 79 HA3 -0.45 0.09 0.24 -0.51 4.01 3.37 1oeiA6 GLY 80 H -0.54 0.00 -0.06 -0.55 8.43 7.29 1oeiA6 GLY 80 HA2 -0.41 0.23 0.78 -0.51 4.01 4.10 1oeiA6 GLY 80 HA3 -0.21 0.03 0.20 -0.51 4.01 3.52 1oeiA6 TRP 81 H -0.71 -0.08 -0.02 -0.55 7.97 6.62 1oeiA6 TRP 81 HA 0.02 0.28 0.68 -0.75 4.62 4.85 1oeiA6 TRP 81 HB2 0.04 -0.11 0.13 -0.04 3.23 3.24 1oeiA6 TRP 81 HB3 0.04 0.14 -0.19 -0.04 3.23 3.18 1oeiA6 TRP 81 HD1 0.08 -0.28 -0.14 -0.04 7.22 6.84 1oeiA6 TRP 81 HE1 0.07 0.40 -0.15 -0.04 10.20 10.49 1oeiA6 TRP 81 HE3 0.04 0.00 -0.12 -0.04 7.59 7.47 1oeiA6 TRP 81 HZ2 0.03 0.11 0.11 -0.04 7.44 7.65 1oeiA6 TRP 81 HZ3 0.03 -0.00 -0.03 -0.04 7.13 7.08 1oeiA6 TRP 81 HH2 0.02 -0.00 0.01 -0.04 7.19 7.18 1oeiA6 GLY 82 H 0.39 0.17 0.09 -0.55 8.43 8.54 1oeiA6 GLY 82 HA2 0.16 0.04 0.31 -0.51 4.01 4.01 1oeiA6 GLY 82 HA3 0.15 0.12 0.24 -0.51 4.01 4.00 1oeiA6 GLN 83 H 0.53 -0.08 -0.73 -0.55 8.47 7.64 1oeiA6 GLN 83 HA 0.27 0.10 0.62 -0.75 4.36 4.59 1oeiA6 GLN 83 HB2 0.48 -0.17 0.03 -0.04 2.15 2.45 1oeiA6 GLN 83 HB3 0.29 0.13 0.14 -0.04 2.02 2.54 1oeiA6 GLN 83 HG2 0.36 -0.07 -0.03 -0.04 2.40 2.61 1oeiA6 GLN 83 HG3 0.38 0.07 0.06 -0.04 2.39 2.86 1oeiA6 GLN 83 HE21 0.22 0.47 -0.38 -0.04 6.97 7.25 1oeiA6 GLN 83 HE22 0.16 -0.05 -0.17 -0.04 7.69 7.59 1oeiA6 PRO 84 HA 0.21 0.13 0.39 -0.51 4.44 4.67 1oeiA6 PRO 84 HB2 -0.07 0.09 0.06 -0.04 2.28 2.32 1oeiA6 PRO 84 HB3 0.05 -0.07 0.13 -0.04 2.02 2.09 1oeiA6 PRO 84 HG2 -0.04 0.31 -0.06 -0.04 2.03 2.20 1oeiA6 PRO 84 HG3 -0.06 -0.10 0.00 -0.04 2.03 1.83 1oeiA6 PRO 84 HD2 0.22 -0.12 -0.02 -0.04 3.68 3.72 1oeiA6 PRO 84 HD3 0.22 -0.07 0.12 -0.04 3.65 3.87