============================================================================= 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 5.741 -1.086 35.793 -99.200 -91.000 TRP 5 1.040 7.552 -8.416 36.926 -99.200 -91.000 TRP6 5 1.020 9.944 -8.554 36.893 -99.200 -91.000 HIS 9 0.900 -3.257 -8.507 31.443 -99.200 -91.000 TRP 13 1.040 -8.768 -3.177 32.228 -99.200 -91.000 TRP6 13 1.020 -10.716 -4.553 32.482 -99.200 -91.000 HIS 17 0.900 2.671 1.743 27.912 -99.200 -91.000 TRP 21 1.040 -1.829 7.921 29.289 -99.200 -91.000 TRP6 21 1.020 -1.795 9.147 27.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA10 HIS 61 H 0.14 0.33 -0.54 -0.55 8.41 7.79 1oeiA10 HIS 61 HA 0.06 -0.15 -0.11 -0.75 4.63 3.67 1oeiA10 HIS 61 HB2 0.02 -0.00 0.03 -0.04 3.26 3.27 1oeiA10 HIS 61 HB3 0.02 0.07 -0.03 -0.04 3.20 3.21 1oeiA10 HIS 61 HD2 -0.09 0.03 -0.08 -0.04 6.97 6.79 1oeiA10 HIS 61 HE1 -0.09 0.11 -0.01 -0.04 7.75 7.72 1oeiA10 GLY 62 H -1.67 -0.10 0.04 -0.55 8.43 6.15 1oeiA10 GLY 62 HA2 0.03 0.07 0.11 -0.51 4.01 3.71 1oeiA10 GLY 62 HA3 -0.18 0.15 0.50 -0.51 4.01 3.97 1oeiA10 GLY 63 H -0.97 0.07 0.03 -0.55 8.43 7.01 1oeiA10 GLY 63 HA2 -0.96 0.17 0.79 -0.51 4.01 3.49 1oeiA10 GLY 63 HA3 -0.33 0.10 0.35 -0.51 4.01 3.63 1oeiA10 GLY 64 H -1.77 -0.04 0.02 -0.55 8.43 6.10 1oeiA10 GLY 64 HA2 -0.42 0.17 0.46 -0.51 4.01 3.71 1oeiA10 GLY 64 HA3 -0.16 0.05 0.33 -0.51 4.01 3.72 1oeiA10 TRP 65 H -0.42 -0.19 0.04 -0.55 7.97 6.85 1oeiA10 TRP 65 HA 0.04 0.29 0.65 -0.75 4.62 4.84 1oeiA10 TRP 65 HB2 0.02 0.05 0.11 -0.04 3.23 3.36 1oeiA10 TRP 65 HB3 0.02 0.12 -0.12 -0.04 3.23 3.21 1oeiA10 TRP 65 HD1 0.00 -0.21 0.07 -0.04 7.22 7.03 1oeiA10 TRP 65 HE1 -0.06 0.30 -0.17 -0.04 10.20 10.24 1oeiA10 TRP 65 HE3 0.01 0.05 -0.06 -0.04 7.59 7.55 1oeiA10 TRP 65 HZ2 -0.03 0.18 0.17 -0.04 7.44 7.72 1oeiA10 TRP 65 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 1oeiA10 TRP 65 HH2 -0.01 0.03 0.02 -0.04 7.19 7.20 1oeiA10 GLY 66 H 0.42 0.10 0.11 -0.55 8.43 8.51 1oeiA10 GLY 66 HA2 0.10 0.02 0.28 -0.51 4.01 3.89 1oeiA10 GLY 66 HA3 0.14 0.25 0.58 -0.51 4.01 4.47 1oeiA10 GLN 67 H 0.44 -0.17 -0.13 -0.55 8.47 8.06 1oeiA10 GLN 67 HA 0.11 0.16 0.57 -0.75 4.36 4.45 1oeiA10 GLN 67 HB2 0.32 -0.22 -0.13 -0.04 2.15 2.08 1oeiA10 GLN 67 HB3 0.10 0.11 -0.48 -0.04 2.02 1.70 1oeiA10 GLN 67 HG2 0.19 0.05 -0.05 -0.04 2.40 2.54 1oeiA10 GLN 67 HG3 0.08 0.09 -0.04 -0.04 2.39 2.48 1oeiA10 GLN 67 HE21 0.04 0.12 -0.17 -0.04 6.97 6.92 1oeiA10 GLN 67 HE22 -0.01 -0.04 -0.23 -0.04 7.69 7.37 1oeiA10 PRO 68 HA 0.17 0.13 0.53 -0.51 4.44 4.77 1oeiA10 PRO 68 HB2 0.14 0.02 0.06 -0.04 2.28 2.46 1oeiA10 PRO 68 HB3 0.27 -0.04 0.05 -0.04 2.02 2.26 1oeiA10 PRO 68 HG2 0.13 0.31 -0.35 -0.04 2.03 2.07 1oeiA10 PRO 68 HG3 0.15 -0.12 -0.15 -0.04 2.03 1.87 1oeiA10 PRO 68 HD2 0.23 0.34 -0.64 -0.04 3.68 3.56 1oeiA10 PRO 68 HD3 0.21 -0.18 -0.07 -0.04 3.65 3.57 1oeiA10 HIS 69 H 0.19 0.14 -0.11 -0.55 8.41 8.07 1oeiA10 HIS 69 HA 0.03 -0.09 0.16 -0.75 4.63 3.98 1oeiA10 HIS 69 HB2 0.02 0.01 -0.04 -0.04 3.26 3.21 1oeiA10 HIS 69 HB3 0.03 0.23 0.01 -0.04 3.20 3.43 1oeiA10 HIS 69 HD2 -0.13 -0.19 -0.24 -0.04 6.97 6.36 1oeiA10 HIS 69 HE1 -0.09 0.05 -0.06 -0.04 7.75 7.60 1oeiA10 GLY 70 H 0.18 0.00 -0.24 -0.55 8.43 7.82 1oeiA10 GLY 70 HA2 0.22 0.00 0.33 -0.51 4.01 4.05 1oeiA10 GLY 70 HA3 0.06 0.24 0.31 -0.51 4.01 4.10 1oeiA10 GLY 71 H -0.47 0.52 -0.54 -0.55 8.43 7.39 1oeiA10 GLY 71 HA2 -0.15 0.16 0.51 -0.51 4.01 4.02 1oeiA10 GLY 71 HA3 -0.34 0.10 0.24 -0.51 4.01 3.50 1oeiA10 GLY 72 H -0.68 -0.09 -0.19 -0.55 8.43 6.92 1oeiA10 GLY 72 HA2 -0.55 0.23 0.81 -0.51 4.01 3.98 1oeiA10 GLY 72 HA3 -0.17 0.05 0.10 -0.51 4.01 3.48 1oeiA10 TRP 73 H -0.60 -0.16 -0.09 -0.55 7.97 6.57 1oeiA10 TRP 73 HA 0.05 0.30 0.68 -0.75 4.62 4.89 1oeiA10 TRP 73 HB2 0.05 -0.04 0.10 -0.04 3.23 3.30 1oeiA10 TRP 73 HB3 0.05 0.15 -0.19 -0.04 3.23 3.19 1oeiA10 TRP 73 HD1 0.08 -0.31 -0.01 -0.04 7.22 6.94 1oeiA10 TRP 73 HE1 0.05 0.53 -0.01 -0.04 10.20 10.73 1oeiA10 TRP 73 HE3 0.04 0.02 -0.11 -0.04 7.59 7.49 1oeiA10 TRP 73 HZ2 0.02 0.08 0.06 -0.04 7.44 7.56 1oeiA10 TRP 73 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.08 1oeiA10 TRP 73 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 1oeiA10 GLY 74 H 0.49 0.17 0.09 -0.55 8.43 8.63 1oeiA10 GLY 74 HA2 0.21 0.09 0.34 -0.51 4.01 4.14 1oeiA10 GLY 74 HA3 0.23 0.08 0.37 -0.51 4.01 4.18 1oeiA10 GLN 75 H 0.53 0.01 -0.13 -0.55 8.47 8.33 1oeiA10 GLN 75 HA 0.21 0.42 0.29 -0.75 4.36 4.53 1oeiA10 GLN 75 HB2 0.37 -0.11 0.02 -0.04 2.15 2.39 1oeiA10 GLN 75 HB3 0.22 -0.09 0.07 -0.04 2.02 2.18 1oeiA10 GLN 75 HG2 0.23 0.07 0.11 -0.04 2.40 2.77 1oeiA10 GLN 75 HG3 0.19 0.14 0.11 -0.04 2.39 2.78 1oeiA10 GLN 75 HE21 0.41 0.23 0.16 -0.04 6.97 7.73 1oeiA10 GLN 75 HE22 -0.01 -0.07 0.08 -0.04 7.69 7.65 1oeiA10 PRO 76 HA 0.12 -0.02 0.64 -0.51 4.44 4.68 1oeiA10 PRO 76 HB2 -0.05 0.14 0.08 -0.04 2.28 2.42 1oeiA10 PRO 76 HB3 0.06 -0.05 0.06 -0.04 2.02 2.05 1oeiA10 PRO 76 HG2 0.03 0.39 -0.31 -0.04 2.03 2.10 1oeiA10 PRO 76 HG3 0.00 -0.05 -0.20 -0.04 2.03 1.74 1oeiA10 PRO 76 HD2 0.26 -0.05 -0.57 -0.04 3.68 3.27 1oeiA10 PRO 76 HD3 0.24 -0.11 -0.13 -0.04 3.65 3.60 1oeiA10 HIS 77 H 0.17 0.41 -0.57 -0.55 8.41 7.87 1oeiA10 HIS 77 HA -0.01 -0.05 0.24 -0.75 4.63 4.05 1oeiA10 HIS 77 HB2 -0.08 -0.03 -0.07 -0.04 3.26 3.04 1oeiA10 HIS 77 HB3 -0.06 0.17 -0.13 -0.04 3.20 3.14 1oeiA10 HIS 77 HD2 -0.17 -0.15 -0.20 -0.04 6.97 6.41 1oeiA10 HIS 77 HE1 -0.15 0.05 -0.05 -0.04 7.75 7.55 1oeiA10 GLY 78 H 0.19 0.50 -0.04 -0.55 8.43 8.53 1oeiA10 GLY 78 HA2 0.27 -0.07 0.38 -0.51 4.01 4.07 1oeiA10 GLY 78 HA3 0.11 0.17 0.29 -0.51 4.01 4.06 1oeiA10 GLY 79 H -0.37 0.56 -0.47 -0.55 8.43 7.61 1oeiA10 GLY 79 HA2 -0.36 0.16 0.54 -0.51 4.01 3.85 1oeiA10 GLY 79 HA3 -0.41 0.09 0.25 -0.51 4.01 3.42 1oeiA10 GLY 80 H -0.64 -0.05 -0.10 -0.55 8.43 7.10 1oeiA10 GLY 80 HA2 -0.49 0.21 0.82 -0.51 4.01 4.04 1oeiA10 GLY 80 HA3 -0.14 0.03 0.17 -0.51 4.01 3.56 1oeiA10 TRP 81 H -0.56 -0.15 -0.02 -0.55 7.97 6.69 1oeiA10 TRP 81 HA 0.01 0.27 0.75 -0.75 4.62 4.90 1oeiA10 TRP 81 HB2 0.02 -0.06 0.13 -0.04 3.23 3.28 1oeiA10 TRP 81 HB3 0.02 0.13 -0.14 -0.04 3.23 3.20 1oeiA10 TRP 81 HD1 0.05 -0.29 0.01 -0.04 7.22 6.95 1oeiA10 TRP 81 HE1 0.04 0.57 -0.06 -0.04 10.20 10.71 1oeiA10 TRP 81 HE3 0.02 0.02 -0.10 -0.04 7.59 7.48 1oeiA10 TRP 81 HZ2 0.01 0.09 0.08 -0.04 7.44 7.57 1oeiA10 TRP 81 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.06 1oeiA10 TRP 81 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 1oeiA10 GLY 82 H 0.41 0.11 0.11 -0.55 8.43 8.51 1oeiA10 GLY 82 HA2 0.12 -0.01 0.28 -0.51 4.01 3.89 1oeiA10 GLY 82 HA3 0.14 0.26 0.52 -0.51 4.01 4.42 1oeiA10 GLN 83 H 0.50 -0.10 -0.16 -0.55 8.47 8.16 1oeiA10 GLN 83 HA 0.18 0.04 0.54 -0.75 4.36 4.36 1oeiA10 GLN 83 HB2 0.53 -0.10 0.03 -0.04 2.15 2.58 1oeiA10 GLN 83 HB3 0.27 0.07 0.09 -0.04 2.02 2.41 1oeiA10 GLN 83 HG2 0.29 0.12 0.10 -0.04 2.40 2.87 1oeiA10 GLN 83 HG3 0.17 -0.09 0.09 -0.04 2.39 2.52 1oeiA10 GLN 83 HE21 -0.03 0.13 0.03 -0.04 6.97 7.06 1oeiA10 GLN 83 HE22 -0.32 -0.02 0.01 -0.04 7.69 7.32 1oeiA10 PRO 84 HA 0.10 0.25 0.55 -0.51 4.44 4.84 1oeiA10 PRO 84 HB2 -0.17 0.08 0.01 -0.04 2.28 2.17 1oeiA10 PRO 84 HB3 -0.05 -0.04 0.07 -0.04 2.02 1.96 1oeiA10 PRO 84 HG2 -0.03 0.37 -0.16 -0.04 2.03 2.17 1oeiA10 PRO 84 HG3 -0.06 -0.07 -0.10 -0.04 2.03 1.76 1oeiA10 PRO 84 HD2 0.25 -0.00 -0.50 -0.04 3.68 3.39 1oeiA10 PRO 84 HD3 0.24 -0.07 -0.06 -0.04 3.65 3.71