============================================================================= 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 4.209 0.241 36.875 -99.200 -91.000 TRP 5 1.040 7.085 -5.947 37.191 -99.200 -91.000 TRP6 5 1.020 9.264 -5.714 38.159 -99.200 -91.000 HIS 9 0.900 -2.726 -7.623 29.718 -99.200 -91.000 TRP 13 1.040 -9.470 -5.560 33.568 -99.200 -91.000 TRP6 13 1.020 -11.096 -7.153 32.816 -99.200 -91.000 HIS 17 0.900 -4.129 4.807 31.849 -99.200 -91.000 TRP 21 1.040 3.337 5.424 31.744 -99.200 -91.000 TRP6 21 1.020 3.005 7.376 33.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA11 HIS 61 H 0.22 0.44 -0.48 -0.55 8.41 8.04 1oeiA11 HIS 61 HA 0.11 -0.01 0.12 -0.75 4.63 4.11 1oeiA11 HIS 61 HB2 0.08 0.14 0.02 -0.04 3.26 3.45 1oeiA11 HIS 61 HB3 0.06 -0.03 0.05 -0.04 3.20 3.24 1oeiA11 HIS 61 HD2 -0.01 0.05 -0.08 -0.04 6.97 6.88 1oeiA11 HIS 61 HE1 -0.24 0.14 -0.40 -0.04 7.75 7.21 1oeiA11 GLY 62 H -0.02 0.25 0.04 -0.55 8.43 8.15 1oeiA11 GLY 62 HA2 0.38 0.06 0.23 -0.51 4.01 4.17 1oeiA11 GLY 62 HA3 0.02 0.06 0.36 -0.51 4.01 3.94 1oeiA11 GLY 63 H -1.18 0.11 -0.61 -0.55 8.43 6.20 1oeiA11 GLY 63 HA2 -1.67 0.11 0.37 -0.51 4.01 2.31 1oeiA11 GLY 63 HA3 -0.74 0.04 0.36 -0.51 4.01 3.16 1oeiA11 GLY 64 H -0.82 0.30 0.19 -0.55 8.43 7.55 1oeiA11 GLY 64 HA2 -0.13 0.21 0.68 -0.51 4.01 4.26 1oeiA11 GLY 64 HA3 0.13 0.02 0.26 -0.51 4.01 3.91 1oeiA11 TRP 65 H -0.08 -0.03 0.14 -0.55 7.97 7.45 1oeiA11 TRP 65 HA 0.05 0.24 0.68 -0.75 4.62 4.84 1oeiA11 TRP 65 HB2 0.03 -0.03 0.14 -0.04 3.23 3.32 1oeiA11 TRP 65 HB3 0.02 0.10 -0.10 -0.04 3.23 3.21 1oeiA11 TRP 65 HD1 0.03 -0.17 0.17 -0.04 7.22 7.21 1oeiA11 TRP 65 HE1 -0.07 0.02 0.00 -0.04 10.20 10.11 1oeiA11 TRP 65 HE3 -0.00 0.02 -0.09 -0.04 7.59 7.48 1oeiA11 TRP 65 HZ2 -0.06 0.13 -0.09 -0.04 7.44 7.38 1oeiA11 TRP 65 HZ3 -0.02 0.00 -0.03 -0.04 7.13 7.04 1oeiA11 TRP 65 HH2 -0.04 0.01 -0.00 -0.04 7.19 7.12 1oeiA11 GLY 66 H 0.29 0.07 0.16 -0.55 8.43 8.41 1oeiA11 GLY 66 HA2 0.10 -0.03 0.32 -0.51 4.01 3.88 1oeiA11 GLY 66 HA3 0.18 0.28 0.78 -0.51 4.01 4.73 1oeiA11 GLN 67 H 0.47 -0.08 0.02 -0.55 8.47 8.33 1oeiA11 GLN 67 HA 0.12 0.11 0.66 -0.75 4.36 4.51 1oeiA11 GLN 67 HB2 0.53 0.09 -0.07 -0.04 2.15 2.66 1oeiA11 GLN 67 HB3 0.23 -0.03 -0.16 -0.04 2.02 2.02 1oeiA11 GLN 67 HG2 0.20 -0.02 -0.08 -0.04 2.40 2.47 1oeiA11 GLN 67 HG3 0.07 0.03 -0.01 -0.04 2.39 2.44 1oeiA11 GLN 67 HE21 -1.44 0.02 0.01 -0.04 6.97 5.51 1oeiA11 GLN 67 HE22 -0.63 0.01 -0.01 -0.04 7.69 7.02 1oeiA11 PRO 68 HA 0.19 0.32 0.75 -0.51 4.44 5.19 1oeiA11 PRO 68 HB2 0.18 0.03 0.05 -0.04 2.28 2.50 1oeiA11 PRO 68 HB3 0.24 -0.04 0.14 -0.04 2.02 2.32 1oeiA11 PRO 68 HG2 0.22 0.26 -0.22 -0.04 2.03 2.24 1oeiA11 PRO 68 HG3 0.30 -0.13 0.00 -0.04 2.03 2.16 1oeiA11 PRO 68 HD2 0.34 0.12 -0.51 -0.04 3.68 3.58 1oeiA11 PRO 68 HD3 0.41 0.11 0.14 -0.04 3.65 4.27 1oeiA11 HIS 69 H 0.19 0.36 -0.48 -0.55 8.41 7.94 1oeiA11 HIS 69 HA 0.07 -0.10 0.02 -0.75 4.63 3.86 1oeiA11 HIS 69 HB2 0.06 0.03 0.02 -0.04 3.26 3.32 1oeiA11 HIS 69 HB3 0.07 0.26 0.20 -0.04 3.20 3.69 1oeiA11 HIS 69 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.84 1oeiA11 HIS 69 HE1 -0.03 0.07 0.04 -0.04 7.75 7.80 1oeiA11 GLY 70 H -1.91 -0.08 0.08 -0.55 8.43 5.98 1oeiA11 GLY 70 HA2 0.08 0.12 0.16 -0.51 4.01 3.87 1oeiA11 GLY 70 HA3 -0.13 0.11 0.38 -0.51 4.01 3.87 1oeiA11 GLY 71 H -0.64 0.03 0.04 -0.55 8.43 7.31 1oeiA11 GLY 71 HA2 -0.86 0.16 0.81 -0.51 4.01 3.62 1oeiA11 GLY 71 HA3 -0.25 0.08 0.32 -0.51 4.01 3.66 1oeiA11 GLY 72 H -1.85 0.01 0.04 -0.55 8.43 6.08 1oeiA11 GLY 72 HA2 -0.45 0.11 0.31 -0.51 4.01 3.48 1oeiA11 GLY 72 HA3 -0.23 0.08 0.47 -0.51 4.01 3.82 1oeiA11 TRP 73 H -0.65 -0.11 0.03 -0.55 7.97 6.68 1oeiA11 TRP 73 HA 0.03 0.27 0.76 -0.75 4.62 4.93 1oeiA11 TRP 73 HB2 0.03 -0.07 0.17 -0.04 3.23 3.31 1oeiA11 TRP 73 HB3 0.02 0.12 -0.08 -0.04 3.23 3.25 1oeiA11 TRP 73 HD1 0.03 -0.15 -0.10 -0.04 7.22 6.96 1oeiA11 TRP 73 HE1 -0.01 0.38 -0.17 -0.04 10.20 10.36 1oeiA11 TRP 73 HE3 0.02 0.04 -0.06 -0.04 7.59 7.54 1oeiA11 TRP 73 HZ2 -0.01 0.17 0.15 -0.04 7.44 7.71 1oeiA11 TRP 73 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.11 1oeiA11 TRP 73 HH2 0.01 0.03 0.02 -0.04 7.19 7.20 1oeiA11 GLY 74 H 0.40 0.14 0.09 -0.55 8.43 8.52 1oeiA11 GLY 74 HA2 0.16 0.01 0.30 -0.51 4.01 3.97 1oeiA11 GLY 74 HA3 0.19 0.15 0.34 -0.51 4.01 4.17 1oeiA11 GLN 75 H 0.45 -0.14 -0.62 -0.55 8.47 7.61 1oeiA11 GLN 75 HA 0.18 0.16 0.69 -0.75 4.36 4.64 1oeiA11 GLN 75 HB2 0.48 -0.22 -0.20 -0.04 2.15 2.17 1oeiA11 GLN 75 HB3 0.18 0.11 -0.64 -0.04 2.02 1.64 1oeiA11 GLN 75 HG2 0.20 -0.10 -0.09 -0.04 2.40 2.37 1oeiA11 GLN 75 HG3 0.24 0.04 -0.06 -0.04 2.39 2.56 1oeiA11 GLN 75 HE21 0.12 0.57 -0.11 -0.04 6.97 7.50 1oeiA11 GLN 75 HE22 0.13 0.19 0.14 -0.04 7.69 8.11 1oeiA11 PRO 76 HA 0.16 0.13 0.67 -0.51 4.44 4.89 1oeiA11 PRO 76 HB2 0.09 -0.01 0.08 -0.04 2.28 2.40 1oeiA11 PRO 76 HB3 0.21 0.02 0.11 -0.04 2.02 2.32 1oeiA11 PRO 76 HG2 0.07 0.30 -0.18 -0.04 2.03 2.18 1oeiA11 PRO 76 HG3 0.11 -0.03 -0.10 -0.04 2.03 1.97 1oeiA11 PRO 76 HD2 0.20 -0.21 -0.18 -0.04 3.68 3.45 1oeiA11 PRO 76 HD3 0.15 -0.01 -0.20 -0.04 3.65 3.54 1oeiA11 HIS 77 H 0.10 0.07 -0.07 -0.55 8.41 7.97 1oeiA11 HIS 77 HA -0.07 -0.06 0.22 -0.75 4.63 3.97 1oeiA11 HIS 77 HB2 -0.02 0.03 -0.05 -0.04 3.26 3.18 1oeiA11 HIS 77 HB3 0.00 0.27 0.24 -0.04 3.20 3.67 1oeiA11 HIS 77 HD2 -0.22 0.02 0.08 -0.04 6.97 6.81 1oeiA11 HIS 77 HE1 -0.13 0.10 -0.06 -0.04 7.75 7.62 1oeiA11 GLY 78 H -1.75 0.10 0.02 -0.55 8.43 6.26 1oeiA11 GLY 78 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 1oeiA11 GLY 78 HA3 -0.13 0.14 0.31 -0.51 4.01 3.81 1oeiA11 GLY 79 H -1.18 -0.04 0.13 -0.55 8.43 6.80 1oeiA11 GLY 79 HA2 -1.09 0.20 0.53 -0.51 4.01 3.15 1oeiA11 GLY 79 HA3 -0.50 0.06 0.32 -0.51 4.01 3.37 1oeiA11 GLY 80 H -1.49 -0.10 0.08 -0.55 8.43 6.38 1oeiA11 GLY 80 HA2 -0.35 0.22 0.70 -0.51 4.01 4.07 1oeiA11 GLY 80 HA3 -0.32 0.02 0.34 -0.51 4.01 3.54 1oeiA11 TRP 81 H -0.50 0.11 0.18 -0.55 7.97 7.21 1oeiA11 TRP 81 HA -0.01 0.18 0.45 -0.75 4.62 4.48 1oeiA11 TRP 81 HB2 -0.04 -0.11 0.07 -0.04 3.23 3.10 1oeiA11 TRP 81 HB3 -0.03 0.18 -0.04 -0.04 3.23 3.30 1oeiA11 TRP 81 HD1 -0.10 0.04 -0.47 -0.04 7.22 6.65 1oeiA11 TRP 81 HE1 -0.24 0.05 -0.20 -0.04 10.20 9.78 1oeiA11 TRP 81 HE3 -0.03 0.12 -0.32 -0.04 7.59 7.32 1oeiA11 TRP 81 HZ2 -0.15 0.19 -0.32 -0.04 7.44 7.12 1oeiA11 TRP 81 HZ3 -0.03 0.05 -0.14 -0.04 7.13 6.96 1oeiA11 TRP 81 HH2 -0.06 0.05 -0.09 -0.04 7.19 7.06 1oeiA11 GLY 82 H 0.31 0.18 0.05 -0.55 8.43 8.42 1oeiA11 GLY 82 HA2 0.10 0.06 0.37 -0.51 4.01 4.03 1oeiA11 GLY 82 HA3 0.10 0.14 0.38 -0.51 4.01 4.12 1oeiA11 GLN 83 H 0.18 0.44 -0.20 -0.55 8.47 8.35 1oeiA11 GLN 83 HA 0.11 0.22 0.66 -0.75 4.36 4.59 1oeiA11 GLN 83 HB2 0.29 -0.20 -0.12 -0.04 2.15 2.08 1oeiA11 GLN 83 HB3 0.09 0.22 -0.10 -0.04 2.02 2.20 1oeiA11 GLN 83 HG2 0.11 0.08 -0.18 -0.04 2.40 2.37 1oeiA11 GLN 83 HG3 0.10 -0.05 -0.09 -0.04 2.39 2.30 1oeiA11 GLN 83 HE21 0.09 0.16 0.16 -0.04 6.97 7.34 1oeiA11 GLN 83 HE22 0.12 -0.03 0.00 -0.04 7.69 7.74 1oeiA11 PRO 84 HA 0.03 0.04 0.45 -0.51 4.44 4.46 1oeiA11 PRO 84 HB2 -0.02 0.11 0.10 -0.04 2.28 2.43 1oeiA11 PRO 84 HB3 0.09 -0.02 0.12 -0.04 2.02 2.17 1oeiA11 PRO 84 HG2 -0.04 0.23 0.17 -0.04 2.03 2.35 1oeiA11 PRO 84 HG3 0.02 -0.08 0.12 -0.04 2.03 2.05 1oeiA11 PRO 84 HD2 -0.04 -0.02 0.17 -0.04 3.68 3.75 1oeiA11 PRO 84 HD3 -0.03 0.05 -0.12 -0.04 3.65 3.51