============================================================================= 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 0.191 -6.251 41.310 -99.200 -91.000 TRP 5 1.040 7.673 -5.177 36.317 -99.200 -91.000 TRP6 5 1.020 9.681 -4.068 37.003 -99.200 -91.000 HIS 9 0.900 -2.365 -7.265 30.091 -99.200 -91.000 TRP 13 1.040 -8.792 -4.195 31.739 -99.200 -91.000 TRP6 13 1.020 -10.619 -5.488 30.889 -99.200 -91.000 HIS 17 0.900 -1.506 4.448 34.375 -99.200 -91.000 TRP 21 1.040 3.275 4.232 29.446 -99.200 -91.000 TRP6 21 1.020 5.139 5.156 30.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA7 HIS 61 H 0.09 0.18 0.10 -0.55 8.41 8.24 1oeiA7 HIS 61 HA -0.02 -0.01 0.15 -0.75 4.63 4.00 1oeiA7 HIS 61 HB2 0.02 -0.14 0.11 -0.04 3.26 3.21 1oeiA7 HIS 61 HB3 0.02 0.05 0.06 -0.04 3.20 3.28 1oeiA7 HIS 61 HD2 0.08 -0.15 -0.57 -0.04 6.97 6.28 1oeiA7 HIS 61 HE1 0.05 -0.00 -0.02 -0.04 7.75 7.73 1oeiA7 GLY 62 H 0.07 0.20 0.08 -0.55 8.43 8.23 1oeiA7 GLY 62 HA2 0.10 0.07 0.07 -0.51 4.01 3.74 1oeiA7 GLY 62 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1oeiA7 GLY 63 H -0.23 0.16 -0.57 -0.55 8.43 7.24 1oeiA7 GLY 63 HA2 -1.58 0.17 0.79 -0.51 4.01 2.88 1oeiA7 GLY 63 HA3 -0.55 0.03 0.24 -0.51 4.01 3.22 1oeiA7 GLY 64 H -0.66 0.23 0.13 -0.55 8.43 7.58 1oeiA7 GLY 64 HA2 -0.25 0.19 0.83 -0.51 4.01 4.27 1oeiA7 GLY 64 HA3 -0.15 0.06 0.33 -0.51 4.01 3.74 1oeiA7 TRP 65 H -0.43 -0.07 0.01 -0.55 7.97 6.94 1oeiA7 TRP 65 HA 0.05 0.23 0.56 -0.75 4.62 4.69 1oeiA7 TRP 65 HB2 0.03 -0.00 0.10 -0.04 3.23 3.31 1oeiA7 TRP 65 HB3 0.03 0.09 -0.15 -0.04 3.23 3.16 1oeiA7 TRP 65 HD1 0.07 -0.30 0.10 -0.04 7.22 7.05 1oeiA7 TRP 65 HE1 0.04 0.18 -0.06 -0.04 10.20 10.32 1oeiA7 TRP 65 HE3 0.02 0.01 -0.10 -0.04 7.59 7.48 1oeiA7 TRP 65 HZ2 0.02 0.10 0.16 -0.04 7.44 7.69 1oeiA7 TRP 65 HZ3 0.02 0.00 -0.01 -0.04 7.13 7.10 1oeiA7 TRP 65 HH2 0.02 -0.01 0.04 -0.04 7.19 7.19 1oeiA7 GLY 66 H 0.48 0.11 0.09 -0.55 8.43 8.56 1oeiA7 GLY 66 HA2 0.16 -0.02 0.30 -0.51 4.01 3.93 1oeiA7 GLY 66 HA3 0.22 0.28 0.68 -0.51 4.01 4.68 1oeiA7 GLN 67 H 0.61 -0.10 -0.15 -0.55 8.47 8.29 1oeiA7 GLN 67 HA 0.28 0.09 0.65 -0.75 4.36 4.63 1oeiA7 GLN 67 HB2 0.61 -0.12 0.04 -0.04 2.15 2.64 1oeiA7 GLN 67 HB3 0.37 0.02 -0.26 -0.04 2.02 2.11 1oeiA7 GLN 67 HG2 0.22 0.02 0.04 -0.04 2.40 2.64 1oeiA7 GLN 67 HG3 0.32 0.06 0.05 -0.04 2.39 2.77 1oeiA7 GLN 67 HE21 0.17 0.09 0.11 -0.04 6.97 7.29 1oeiA7 GLN 67 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 1oeiA7 PRO 68 HA 0.02 0.16 0.63 -0.51 4.44 4.74 1oeiA7 PRO 68 HB2 0.10 0.22 0.30 -0.04 2.28 2.86 1oeiA7 PRO 68 HB3 0.06 -0.16 0.20 -0.04 2.02 2.08 1oeiA7 PRO 68 HG2 0.12 0.30 -0.36 -0.04 2.03 2.05 1oeiA7 PRO 68 HG3 -0.01 -0.11 0.05 -0.04 2.03 1.92 1oeiA7 PRO 68 HD2 0.30 -0.15 -0.47 -0.04 3.68 3.32 1oeiA7 PRO 68 HD3 0.16 0.15 0.14 -0.04 3.65 4.05 1oeiA7 HIS 69 H 0.16 0.51 0.02 -0.55 8.41 8.55 1oeiA7 HIS 69 HA 0.10 -0.14 0.01 -0.75 4.63 3.85 1oeiA7 HIS 69 HB2 0.08 0.11 0.13 -0.04 3.26 3.55 1oeiA7 HIS 69 HB3 0.08 0.20 0.20 -0.04 3.20 3.63 1oeiA7 HIS 69 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.91 1oeiA7 HIS 69 HE1 -0.06 0.11 -0.00 -0.04 7.75 7.75 1oeiA7 GLY 70 H -1.38 -0.04 0.07 -0.55 8.43 6.53 1oeiA7 GLY 70 HA2 0.18 0.03 0.13 -0.51 4.01 3.84 1oeiA7 GLY 70 HA3 -0.03 0.15 0.42 -0.51 4.01 4.03 1oeiA7 GLY 71 H -0.93 0.01 0.03 -0.55 8.43 7.00 1oeiA7 GLY 71 HA2 -0.84 0.18 0.74 -0.51 4.01 3.57 1oeiA7 GLY 71 HA3 -0.35 0.09 0.31 -0.51 4.01 3.55 1oeiA7 GLY 72 H -1.62 -0.05 -0.06 -0.55 8.43 6.17 1oeiA7 GLY 72 HA2 -0.40 0.22 0.69 -0.51 4.01 4.01 1oeiA7 GLY 72 HA3 -0.14 0.11 0.33 -0.51 4.01 3.79 1oeiA7 TRP 73 H 0.01 -0.11 0.02 -0.55 7.97 7.35 1oeiA7 TRP 73 HA 0.03 0.25 0.76 -0.75 4.62 4.91 1oeiA7 TRP 73 HB2 0.01 -0.05 0.15 -0.04 3.23 3.30 1oeiA7 TRP 73 HB3 0.02 0.21 -0.08 -0.04 3.23 3.34 1oeiA7 TRP 73 HD1 0.03 -0.14 -0.04 -0.04 7.22 7.03 1oeiA7 TRP 73 HE1 -0.03 0.24 -0.41 -0.04 10.20 9.96 1oeiA7 TRP 73 HE3 0.01 0.06 -0.10 -0.04 7.59 7.52 1oeiA7 TRP 73 HZ2 -0.02 0.20 0.13 -0.04 7.44 7.71 1oeiA7 TRP 73 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.09 1oeiA7 TRP 73 HH2 -0.00 0.03 0.00 -0.04 7.19 7.18 1oeiA7 GLY 74 H 0.31 0.15 0.13 -0.55 8.43 8.48 1oeiA7 GLY 74 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 1oeiA7 GLY 74 HA3 0.09 0.16 0.59 -0.51 4.01 4.34 1oeiA7 GLN 75 H 0.33 -0.08 -0.01 -0.55 8.47 8.16 1oeiA7 GLN 75 HA 0.07 0.13 0.33 -0.75 4.36 4.14 1oeiA7 GLN 75 HB2 0.45 -0.21 -0.19 -0.04 2.15 2.16 1oeiA7 GLN 75 HB3 0.14 0.32 -0.24 -0.04 2.02 2.20 1oeiA7 GLN 75 HG2 0.12 0.08 -0.01 -0.04 2.40 2.55 1oeiA7 GLN 75 HG3 0.00 0.08 0.02 -0.04 2.39 2.45 1oeiA7 GLN 75 HE21 -0.33 -0.07 0.07 -0.04 6.97 6.60 1oeiA7 GLN 75 HE22 -0.87 0.03 0.00 -0.04 7.69 6.81 1oeiA7 PRO 76 HA 0.20 0.06 0.66 -0.51 4.44 4.85 1oeiA7 PRO 76 HB2 0.14 0.18 -0.15 -0.04 2.28 2.41 1oeiA7 PRO 76 HB3 0.24 -0.02 0.04 -0.04 2.02 2.24 1oeiA7 PRO 76 HG2 0.18 0.24 0.05 -0.04 2.03 2.46 1oeiA7 PRO 76 HG3 0.26 -0.11 0.01 -0.04 2.03 2.15 1oeiA7 PRO 76 HD2 0.28 0.22 -0.76 -0.04 3.68 3.38 1oeiA7 PRO 76 HD3 0.42 -0.17 -0.18 -0.04 3.65 3.69 1oeiA7 HIS 77 H 0.23 0.18 -0.26 -0.55 8.41 8.01 1oeiA7 HIS 77 HA 0.06 -0.03 0.28 -0.75 4.63 4.18 1oeiA7 HIS 77 HB2 0.03 0.08 -0.04 -0.04 3.26 3.29 1oeiA7 HIS 77 HB3 0.01 0.12 -0.23 -0.04 3.20 3.06 1oeiA7 HIS 77 HD2 -0.12 -0.09 0.00 -0.04 6.97 6.71 1oeiA7 HIS 77 HE1 -0.15 0.05 -0.16 -0.04 7.75 7.44 1oeiA7 GLY 78 H -0.01 0.50 0.37 -0.55 8.43 8.74 1oeiA7 GLY 78 HA2 0.29 0.05 0.63 -0.51 4.01 4.47 1oeiA7 GLY 78 HA3 -0.04 0.05 0.47 -0.51 4.01 3.98 1oeiA7 GLY 79 H -1.04 0.30 0.26 -0.55 8.43 7.41 1oeiA7 GLY 79 HA2 -1.86 0.02 0.20 -0.51 4.01 1.86 1oeiA7 GLY 79 HA3 -0.88 0.16 0.67 -0.51 4.01 3.44 1oeiA7 GLY 80 H -1.02 0.18 0.17 -0.55 8.43 7.21 1oeiA7 GLY 80 HA2 -0.16 0.20 0.46 -0.51 4.01 4.00 1oeiA7 GLY 80 HA3 0.07 0.02 0.24 -0.51 4.01 3.83 1oeiA7 TRP 81 H -0.36 -0.08 0.12 -0.55 7.97 7.11 1oeiA7 TRP 81 HA 0.02 0.24 0.68 -0.75 4.62 4.81 1oeiA7 TRP 81 HB2 -0.00 -0.05 0.16 -0.04 3.23 3.30 1oeiA7 TRP 81 HB3 -0.00 0.12 -0.11 -0.04 3.23 3.19 1oeiA7 TRP 81 HD1 -0.01 -0.24 0.10 -0.04 7.22 7.03 1oeiA7 TRP 81 HE1 -0.08 0.18 0.19 -0.04 10.20 10.44 1oeiA7 TRP 81 HE3 -0.02 0.04 -0.08 -0.04 7.59 7.49 1oeiA7 TRP 81 HZ2 -0.10 0.05 -0.02 -0.04 7.44 7.33 1oeiA7 TRP 81 HZ3 -0.03 0.02 -0.03 -0.04 7.13 7.05 1oeiA7 TRP 81 HH2 -0.06 0.04 -0.04 -0.04 7.19 7.09 1oeiA7 GLY 82 H 0.27 0.10 0.14 -0.55 8.43 8.40 1oeiA7 GLY 82 HA2 0.06 -0.00 0.31 -0.51 4.01 3.86 1oeiA7 GLY 82 HA3 0.11 0.20 0.52 -0.51 4.01 4.34 1oeiA7 GLN 83 H 0.49 -0.07 -0.14 -0.55 8.47 8.21 1oeiA7 GLN 83 HA 0.07 0.10 0.60 -0.75 4.36 4.37 1oeiA7 GLN 83 HB2 0.47 0.13 -0.04 -0.04 2.15 2.67 1oeiA7 GLN 83 HB3 0.20 -0.08 -0.32 -0.04 2.02 1.77 1oeiA7 GLN 83 HG2 0.04 0.04 -0.06 -0.04 2.40 2.38 1oeiA7 GLN 83 HG3 0.02 -0.14 -0.01 -0.04 2.39 2.22 1oeiA7 GLN 83 HE21 0.20 -0.10 -0.43 -0.04 6.97 6.60 1oeiA7 GLN 83 HE22 0.22 0.30 -0.01 -0.04 7.69 8.15 1oeiA7 PRO 84 HA 0.16 0.10 0.52 -0.51 4.44 4.71 1oeiA7 PRO 84 HB2 0.10 0.08 0.03 -0.04 2.28 2.45 1oeiA7 PRO 84 HB3 0.21 -0.07 0.12 -0.04 2.02 2.23 1oeiA7 PRO 84 HG2 0.14 0.27 -0.08 -0.04 2.03 2.32 1oeiA7 PRO 84 HG3 0.19 -0.12 -0.01 -0.04 2.03 2.06 1oeiA7 PRO 84 HD2 0.33 -0.02 -0.35 -0.04 3.68 3.60 1oeiA7 PRO 84 HD3 0.26 0.24 0.17 -0.04 3.65 4.28