============================================================================= 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 2.661 -0.979 36.536 -99.200 -91.000 TRP 5 1.040 3.720 -8.344 40.288 -99.200 -91.000 TRP6 5 1.020 5.178 -8.840 42.126 -99.200 -91.000 HIS 9 0.900 -1.264 -5.682 28.292 -99.200 -91.000 TRP 13 1.040 -6.099 -6.293 33.449 -99.200 -91.000 TRP6 13 1.020 -6.908 -8.545 33.475 -99.200 -91.000 HIS 17 0.900 -4.550 5.526 32.839 -99.200 -91.000 TRP 21 1.040 1.109 8.798 29.027 -99.200 -91.000 TRP6 21 1.020 1.245 11.038 29.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA4 HIS 61 H 0.29 0.10 0.06 -0.55 8.41 8.31 1oeiA4 HIS 61 HA -0.01 0.00 0.12 -0.75 4.63 3.99 1oeiA4 HIS 61 HB2 0.04 -0.11 0.11 -0.04 3.26 3.26 1oeiA4 HIS 61 HB3 0.03 0.05 0.05 -0.04 3.20 3.29 1oeiA4 HIS 61 HD2 0.06 -0.02 0.00 -0.04 6.97 6.97 1oeiA4 HIS 61 HE1 0.16 0.38 -0.12 -0.04 7.75 8.13 1oeiA4 GLY 62 H 0.05 0.22 0.04 -0.55 8.43 8.19 1oeiA4 GLY 62 HA2 0.16 0.03 0.25 -0.51 4.01 3.94 1oeiA4 GLY 62 HA3 0.06 0.09 0.38 -0.51 4.01 4.03 1oeiA4 GLY 63 H -0.26 0.44 -0.51 -0.55 8.43 7.56 1oeiA4 GLY 63 HA2 -1.28 0.16 0.69 -0.51 4.01 3.08 1oeiA4 GLY 63 HA3 -0.45 0.04 0.23 -0.51 4.01 3.32 1oeiA4 GLY 64 H -0.68 0.06 0.20 -0.55 8.43 7.47 1oeiA4 GLY 64 HA2 -0.27 0.21 0.90 -0.51 4.01 4.35 1oeiA4 GLY 64 HA3 -0.16 0.05 0.31 -0.51 4.01 3.70 1oeiA4 TRP 65 H -0.22 -0.11 0.06 -0.55 7.97 7.15 1oeiA4 TRP 65 HA 0.05 0.28 0.80 -0.75 4.62 4.99 1oeiA4 TRP 65 HB2 0.04 -0.05 0.13 -0.04 3.23 3.31 1oeiA4 TRP 65 HB3 0.04 0.13 -0.19 -0.04 3.23 3.17 1oeiA4 TRP 65 HD1 0.06 -0.20 -0.01 -0.04 7.22 7.02 1oeiA4 TRP 65 HE1 -0.00 -0.01 -0.11 -0.04 10.20 10.04 1oeiA4 TRP 65 HE3 0.02 0.03 -0.11 -0.04 7.59 7.49 1oeiA4 TRP 65 HZ2 -0.01 0.14 0.04 -0.04 7.44 7.57 1oeiA4 TRP 65 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.08 1oeiA4 TRP 65 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1oeiA4 GLY 66 H 0.34 0.13 0.10 -0.55 8.43 8.45 1oeiA4 GLY 66 HA2 0.17 0.04 0.27 -0.51 4.01 3.98 1oeiA4 GLY 66 HA3 0.28 0.15 0.38 -0.51 4.01 4.31 1oeiA4 GLN 67 H 0.53 -0.04 -0.13 -0.55 8.47 8.28 1oeiA4 GLN 67 HA 0.30 0.12 0.38 -0.75 4.36 4.40 1oeiA4 GLN 67 HB2 0.59 -0.14 0.03 -0.04 2.15 2.58 1oeiA4 GLN 67 HB3 0.20 0.01 -0.28 -0.04 2.02 1.91 1oeiA4 GLN 67 HG2 0.13 -0.01 0.02 -0.04 2.40 2.50 1oeiA4 GLN 67 HG3 0.28 -0.03 0.00 -0.04 2.39 2.61 1oeiA4 GLN 67 HE21 -0.75 0.06 -0.01 -0.04 6.97 6.23 1oeiA4 GLN 67 HE22 -0.25 -0.10 -0.00 -0.04 7.69 7.30 1oeiA4 PRO 68 HA 0.21 0.05 0.24 -0.51 4.44 4.43 1oeiA4 PRO 68 HB2 0.10 0.07 0.09 -0.04 2.28 2.50 1oeiA4 PRO 68 HB3 0.14 -0.00 0.13 -0.04 2.02 2.24 1oeiA4 PRO 68 HG2 0.13 0.26 -0.02 -0.04 2.03 2.36 1oeiA4 PRO 68 HG3 -0.00 -0.13 0.14 -0.04 2.03 2.00 1oeiA4 PRO 68 HD2 0.38 -0.07 -0.47 -0.04 3.68 3.48 1oeiA4 PRO 68 HD3 0.24 0.25 0.13 -0.04 3.65 4.22 1oeiA4 HIS 69 H 0.25 0.46 0.28 -0.55 8.41 8.85 1oeiA4 HIS 69 HA 0.09 -0.03 0.47 -0.75 4.63 4.41 1oeiA4 HIS 69 HB2 0.01 0.01 -0.07 -0.04 3.26 3.18 1oeiA4 HIS 69 HB3 0.02 0.18 0.20 -0.04 3.20 3.55 1oeiA4 HIS 69 HD2 -0.08 -0.18 0.16 -0.04 6.97 6.82 1oeiA4 HIS 69 HE1 -0.08 0.04 -0.06 -0.04 7.75 7.60 1oeiA4 GLY 70 H 0.15 0.64 -0.14 -0.55 8.43 8.54 1oeiA4 GLY 70 HA2 0.63 0.15 0.31 -0.51 4.01 4.59 1oeiA4 GLY 70 HA3 0.23 0.06 0.33 -0.51 4.01 4.13 1oeiA4 GLY 71 H -0.72 0.24 -0.41 -0.55 8.43 6.99 1oeiA4 GLY 71 HA2 -2.17 0.07 0.28 -0.51 4.01 1.68 1oeiA4 GLY 71 HA3 -0.87 0.06 0.38 -0.51 4.01 3.07 1oeiA4 GLY 72 H -0.93 0.19 0.21 -0.55 8.43 7.35 1oeiA4 GLY 72 HA2 -0.12 0.20 0.64 -0.51 4.01 4.22 1oeiA4 GLY 72 HA3 0.18 0.02 0.32 -0.51 4.01 4.02 1oeiA4 TRP 73 H 0.20 0.00 0.16 -0.55 7.97 7.79 1oeiA4 TRP 73 HA 0.05 0.25 0.74 -0.75 4.62 4.90 1oeiA4 TRP 73 HB2 0.04 -0.10 0.12 -0.04 3.23 3.25 1oeiA4 TRP 73 HB3 0.04 0.15 -0.24 -0.04 3.23 3.13 1oeiA4 TRP 73 HD1 0.11 -0.12 0.10 -0.04 7.22 7.26 1oeiA4 TRP 73 HE1 0.07 0.21 0.11 -0.04 10.20 10.54 1oeiA4 TRP 73 HE3 0.01 0.03 -0.15 -0.04 7.59 7.45 1oeiA4 TRP 73 HZ2 0.01 0.10 -0.20 -0.04 7.44 7.31 1oeiA4 TRP 73 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 1oeiA4 TRP 73 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.12 1oeiA4 GLY 74 H 0.21 0.14 0.11 -0.55 8.43 8.35 1oeiA4 GLY 74 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 1oeiA4 GLY 74 HA3 0.17 0.16 0.53 -0.51 4.01 4.36 1oeiA4 GLN 75 H 0.46 -0.07 -0.19 -0.55 8.47 8.12 1oeiA4 GLN 75 HA 0.19 0.03 0.59 -0.75 4.36 4.42 1oeiA4 GLN 75 HB2 0.69 -0.03 0.07 -0.04 2.15 2.83 1oeiA4 GLN 75 HB3 0.40 0.27 0.02 -0.04 2.02 2.67 1oeiA4 GLN 75 HG2 0.21 0.06 -0.11 -0.04 2.40 2.52 1oeiA4 GLN 75 HG3 0.10 -0.09 -0.20 -0.04 2.39 2.16 1oeiA4 GLN 75 HE21 -2.30 0.03 -0.01 -0.04 6.97 4.65 1oeiA4 GLN 75 HE22 -0.76 -0.02 -0.04 -0.04 7.69 6.83 1oeiA4 PRO 76 HA 0.08 0.12 0.63 -0.51 4.44 4.76 1oeiA4 PRO 76 HB2 0.05 0.05 0.29 -0.04 2.28 2.64 1oeiA4 PRO 76 HB3 0.11 -0.07 0.26 -0.04 2.02 2.28 1oeiA4 PRO 76 HG2 0.19 0.13 0.06 -0.04 2.03 2.38 1oeiA4 PRO 76 HG3 0.27 -0.06 0.19 -0.04 2.03 2.39 1oeiA4 PRO 76 HD2 0.41 0.10 -0.38 -0.04 3.68 3.77 1oeiA4 PRO 76 HD3 0.53 0.23 0.20 -0.04 3.65 4.57 1oeiA4 HIS 77 H 0.14 0.09 -0.09 -0.55 8.41 8.01 1oeiA4 HIS 77 HA 0.03 -0.08 0.06 -0.75 4.63 3.88 1oeiA4 HIS 77 HB2 0.05 0.07 -0.07 -0.04 3.26 3.27 1oeiA4 HIS 77 HB3 0.07 0.28 0.03 -0.04 3.20 3.53 1oeiA4 HIS 77 HD2 -0.07 0.03 -0.03 -0.04 6.97 6.86 1oeiA4 HIS 77 HE1 -0.08 0.11 -0.01 -0.04 7.75 7.73 1oeiA4 GLY 78 H -1.70 -0.07 0.11 -0.55 8.43 6.22 1oeiA4 GLY 78 HA2 0.06 0.08 0.32 -0.51 4.01 3.96 1oeiA4 GLY 78 HA3 -0.11 0.13 0.37 -0.51 4.01 3.89 1oeiA4 GLY 79 H -1.06 0.01 0.05 -0.55 8.43 6.87 1oeiA4 GLY 79 HA2 -1.13 0.17 0.77 -0.51 4.01 3.31 1oeiA4 GLY 79 HA3 -0.41 0.09 0.31 -0.51 4.01 3.49 1oeiA4 GLY 80 H -1.29 -0.10 0.02 -0.55 8.43 6.52 1oeiA4 GLY 80 HA2 -0.34 0.20 0.68 -0.51 4.01 4.03 1oeiA4 GLY 80 HA3 -0.12 0.05 0.27 -0.51 4.01 3.70 1oeiA4 TRP 81 H -0.35 -0.24 0.02 -0.55 7.97 6.85 1oeiA4 TRP 81 HA 0.02 0.29 0.70 -0.75 4.62 4.87 1oeiA4 TRP 81 HB2 0.00 0.02 0.12 -0.04 3.23 3.33 1oeiA4 TRP 81 HB3 0.01 0.13 -0.13 -0.04 3.23 3.20 1oeiA4 TRP 81 HD1 -0.00 -0.23 0.04 -0.04 7.22 6.98 1oeiA4 TRP 81 HE1 -0.04 0.29 -0.21 -0.04 10.20 10.20 1oeiA4 TRP 81 HE3 0.01 0.04 -0.07 -0.04 7.59 7.53 1oeiA4 TRP 81 HZ2 -0.02 0.17 0.16 -0.04 7.44 7.70 1oeiA4 TRP 81 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.10 1oeiA4 TRP 81 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 1oeiA4 GLY 82 H 0.36 0.11 0.12 -0.55 8.43 8.47 1oeiA4 GLY 82 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 1oeiA4 GLY 82 HA3 0.09 0.21 0.50 -0.51 4.01 4.31 1oeiA4 GLN 83 H 0.42 -0.10 -0.12 -0.55 8.47 8.12 1oeiA4 GLN 83 HA 0.04 0.12 0.38 -0.75 4.36 4.15 1oeiA4 GLN 83 HB2 0.30 -0.21 -0.21 -0.04 2.15 1.99 1oeiA4 GLN 83 HB3 0.07 0.31 -0.34 -0.04 2.02 2.02 1oeiA4 GLN 83 HG2 0.18 0.07 -0.01 -0.04 2.40 2.60 1oeiA4 GLN 83 HG3 0.02 0.05 -0.01 -0.04 2.39 2.42 1oeiA4 GLN 83 HE21 -0.01 0.10 -0.16 -0.04 6.97 6.86 1oeiA4 GLN 83 HE22 -0.04 -0.03 -0.14 -0.04 7.69 7.43 1oeiA4 PRO 84 HA 0.07 0.01 0.48 -0.51 4.44 4.49 1oeiA4 PRO 84 HB2 0.04 0.14 -0.02 -0.04 2.28 2.40 1oeiA4 PRO 84 HB3 0.18 -0.04 0.01 -0.04 2.02 2.14 1oeiA4 PRO 84 HG2 0.07 0.29 -0.25 -0.04 2.03 2.10 1oeiA4 PRO 84 HG3 0.18 -0.16 -0.11 -0.04 2.03 1.89 1oeiA4 PRO 84 HD2 0.17 0.36 -0.73 -0.04 3.68 3.44 1oeiA4 PRO 84 HD3 0.23 -0.20 -0.16 -0.04 3.65 3.48