============================================================================= 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 4.965 0.276 35.959 -99.200 -91.000 TRP 5 1.040 7.039 -7.477 36.929 -99.200 -91.000 TRP6 5 1.020 9.404 -7.530 37.309 -99.200 -91.000 HIS 9 0.900 -2.065 -6.630 28.950 -99.200 -91.000 TRP 13 1.040 -8.778 -5.604 34.157 -99.200 -91.000 TRP6 13 1.020 -10.119 -7.427 33.368 -99.200 -91.000 HIS 17 0.900 -4.589 4.464 29.514 -99.200 -91.000 TRP 21 1.040 1.730 6.194 32.527 -99.200 -91.000 TRP6 21 1.020 1.105 8.159 33.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA19 HIS 61 H 0.19 0.29 -0.08 -0.55 8.41 8.27 1oeiA19 HIS 61 HA 0.07 -0.08 -0.05 -0.75 4.63 3.81 1oeiA19 HIS 61 HB2 0.05 0.08 0.06 -0.04 3.26 3.41 1oeiA19 HIS 61 HB3 0.00 0.02 -0.00 -0.04 3.20 3.17 1oeiA19 HIS 61 HD2 -0.05 0.10 0.01 -0.04 6.97 6.98 1oeiA19 HIS 61 HE1 -0.12 0.07 -0.02 -0.04 7.75 7.63 1oeiA19 GLY 62 H -1.73 -0.07 0.08 -0.55 8.43 6.16 1oeiA19 GLY 62 HA2 0.05 0.14 0.32 -0.51 4.01 4.02 1oeiA19 GLY 62 HA3 -0.18 0.08 0.39 -0.51 4.01 3.80 1oeiA19 GLY 63 H -0.70 0.03 0.07 -0.55 8.43 7.28 1oeiA19 GLY 63 HA2 -0.76 0.19 0.80 -0.51 4.01 3.73 1oeiA19 GLY 63 HA3 -0.27 0.06 0.30 -0.51 4.01 3.59 1oeiA19 GLY 64 H -0.84 -0.10 0.02 -0.55 8.43 6.97 1oeiA19 GLY 64 HA2 -0.35 0.17 0.65 -0.51 4.01 3.96 1oeiA19 GLY 64 HA3 -0.14 0.10 0.35 -0.51 4.01 3.82 1oeiA19 TRP 65 H -0.67 -0.22 0.03 -0.55 7.97 6.56 1oeiA19 TRP 65 HA 0.05 0.27 0.78 -0.75 4.62 4.96 1oeiA19 TRP 65 HB2 0.02 -0.09 0.19 -0.04 3.23 3.31 1oeiA19 TRP 65 HB3 0.03 0.10 -0.03 -0.04 3.23 3.29 1oeiA19 TRP 65 HD1 0.03 -0.22 -0.07 -0.04 7.22 6.91 1oeiA19 TRP 65 HE1 -0.02 0.42 -0.08 -0.04 10.20 10.49 1oeiA19 TRP 65 HE3 0.02 0.03 -0.06 -0.04 7.59 7.54 1oeiA19 TRP 65 HZ2 -0.02 0.11 0.12 -0.04 7.44 7.61 1oeiA19 TRP 65 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.09 1oeiA19 TRP 65 HH2 -0.00 0.01 0.01 -0.04 7.19 7.16 1oeiA19 GLY 66 H 0.39 0.10 0.10 -0.55 8.43 8.48 1oeiA19 GLY 66 HA2 0.13 -0.03 0.28 -0.51 4.01 3.88 1oeiA19 GLY 66 HA3 0.14 0.25 0.34 -0.51 4.01 4.23 1oeiA19 GLN 67 H 0.49 -0.14 -0.46 -0.55 8.47 7.81 1oeiA19 GLN 67 HA 0.16 0.08 0.54 -0.75 4.36 4.40 1oeiA19 GLN 67 HB2 0.48 -0.20 -0.16 -0.04 2.15 2.23 1oeiA19 GLN 67 HB3 0.17 0.14 -0.56 -0.04 2.02 1.73 1oeiA19 GLN 67 HG2 0.17 -0.08 -0.04 -0.04 2.40 2.41 1oeiA19 GLN 67 HG3 0.23 0.04 0.01 -0.04 2.39 2.63 1oeiA19 GLN 67 HE21 0.08 0.52 0.10 -0.04 6.97 7.63 1oeiA19 GLN 67 HE22 0.08 -0.06 0.06 -0.04 7.69 7.73 1oeiA19 PRO 68 HA 0.21 0.24 0.72 -0.51 4.44 5.10 1oeiA19 PRO 68 HB2 0.15 0.16 0.07 -0.04 2.28 2.63 1oeiA19 PRO 68 HB3 0.25 -0.05 0.17 -0.04 2.02 2.34 1oeiA19 PRO 68 HG2 0.13 0.37 -0.14 -0.04 2.03 2.35 1oeiA19 PRO 68 HG3 0.18 -0.08 -0.00 -0.04 2.03 2.09 1oeiA19 PRO 68 HD2 0.25 -0.17 -0.22 -0.04 3.68 3.49 1oeiA19 PRO 68 HD3 0.18 -0.09 -0.17 -0.04 3.65 3.53 1oeiA19 HIS 69 H 0.21 0.29 -0.17 -0.55 8.41 8.21 1oeiA19 HIS 69 HA 0.03 -0.10 0.19 -0.75 4.63 4.00 1oeiA19 HIS 69 HB2 0.03 0.01 0.04 -0.04 3.26 3.30 1oeiA19 HIS 69 HB3 0.05 0.16 -0.11 -0.04 3.20 3.26 1oeiA19 HIS 69 HD2 -0.11 -0.15 -0.28 -0.04 6.97 6.38 1oeiA19 HIS 69 HE1 -0.04 0.01 0.00 -0.04 7.75 7.67 1oeiA19 GLY 70 H 0.20 0.00 -0.33 -0.55 8.43 7.75 1oeiA19 GLY 70 HA2 0.30 0.00 0.25 -0.51 4.01 4.05 1oeiA19 GLY 70 HA3 0.10 0.24 0.40 -0.51 4.01 4.24 1oeiA19 GLY 71 H -0.24 0.23 -0.61 -0.55 8.43 7.27 1oeiA19 GLY 71 HA2 -0.54 0.14 0.77 -0.51 4.01 3.87 1oeiA19 GLY 71 HA3 -0.26 0.08 0.24 -0.51 4.01 3.56 1oeiA19 GLY 72 H -2.17 0.02 0.02 -0.55 8.43 5.75 1oeiA19 GLY 72 HA2 -0.57 0.08 0.28 -0.51 4.01 3.29 1oeiA19 GLY 72 HA3 -0.32 0.10 0.49 -0.51 4.01 3.77 1oeiA19 TRP 73 H -1.01 -0.11 0.05 -0.55 7.97 6.36 1oeiA19 TRP 73 HA 0.05 0.26 0.77 -0.75 4.62 4.95 1oeiA19 TRP 73 HB2 0.05 -0.10 0.19 -0.04 3.23 3.32 1oeiA19 TRP 73 HB3 0.04 0.12 -0.04 -0.04 3.23 3.31 1oeiA19 TRP 73 HD1 0.07 -0.10 -0.08 -0.04 7.22 7.07 1oeiA19 TRP 73 HE1 0.05 0.34 -0.15 -0.04 10.20 10.39 1oeiA19 TRP 73 HE3 0.03 0.05 -0.09 -0.04 7.59 7.53 1oeiA19 TRP 73 HZ2 0.02 0.20 0.16 -0.04 7.44 7.78 1oeiA19 TRP 73 HZ3 0.02 0.03 -0.04 -0.04 7.13 7.10 1oeiA19 TRP 73 HH2 0.02 0.03 0.00 -0.04 7.19 7.20 1oeiA19 GLY 74 H 0.44 0.13 0.11 -0.55 8.43 8.57 1oeiA19 GLY 74 HA2 0.18 0.01 0.32 -0.51 4.01 4.01 1oeiA19 GLY 74 HA3 0.18 0.12 0.31 -0.51 4.01 4.10 1oeiA19 GLN 75 H 0.41 -0.11 -0.64 -0.55 8.47 7.58 1oeiA19 GLN 75 HA 0.22 0.19 0.65 -0.75 4.36 4.66 1oeiA19 GLN 75 HB2 0.47 -0.14 -0.02 -0.04 2.15 2.42 1oeiA19 GLN 75 HB3 0.26 -0.11 -0.08 -0.04 2.02 2.05 1oeiA19 GLN 75 HG2 0.32 -0.08 -0.08 -0.04 2.40 2.51 1oeiA19 GLN 75 HG3 0.35 0.06 0.01 -0.04 2.39 2.77 1oeiA19 GLN 75 HE21 0.19 -0.04 -0.04 -0.04 6.97 7.04 1oeiA19 GLN 75 HE22 0.16 0.42 0.14 -0.04 7.69 8.37 1oeiA19 PRO 76 HA 0.15 0.16 0.77 -0.51 4.44 5.01 1oeiA19 PRO 76 HB2 -0.03 0.03 -0.00 -0.04 2.28 2.24 1oeiA19 PRO 76 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 1oeiA19 PRO 76 HG2 -0.00 0.30 -0.14 -0.04 2.03 2.15 1oeiA19 PRO 76 HG3 0.01 0.04 -0.18 -0.04 2.03 1.86 1oeiA19 PRO 76 HD2 0.11 -0.20 -0.04 -0.04 3.68 3.50 1oeiA19 PRO 76 HD3 0.16 -0.10 -0.04 -0.04 3.65 3.63 1oeiA19 HIS 77 H 0.12 0.15 -0.18 -0.55 8.41 7.97 1oeiA19 HIS 77 HA -0.01 -0.08 0.17 -0.75 4.63 3.96 1oeiA19 HIS 77 HB2 -0.04 0.01 -0.13 -0.04 3.26 3.06 1oeiA19 HIS 77 HB3 0.01 0.26 -0.05 -0.04 3.20 3.38 1oeiA19 HIS 77 HD2 -0.16 -0.09 0.02 -0.04 6.97 6.70 1oeiA19 HIS 77 HE1 -0.12 0.08 -0.10 -0.04 7.75 7.57 1oeiA19 GLY 78 H -1.13 0.15 0.03 -0.55 8.43 6.94 1oeiA19 GLY 78 HA2 0.28 0.16 0.74 -0.51 4.01 4.68 1oeiA19 GLY 78 HA3 -0.04 0.12 0.31 -0.51 4.01 3.89 1oeiA19 GLY 79 H -0.90 -0.18 -0.03 -0.55 8.43 6.77 1oeiA19 GLY 79 HA2 -2.16 0.10 0.28 -0.51 4.01 1.71 1oeiA19 GLY 79 HA3 -0.77 0.14 0.45 -0.51 4.01 3.32 1oeiA19 GLY 80 H -0.78 -0.17 0.10 -0.55 8.43 7.03 1oeiA19 GLY 80 HA2 -0.21 0.25 0.74 -0.51 4.01 4.29 1oeiA19 GLY 80 HA3 -0.06 0.03 0.28 -0.51 4.01 3.75 1oeiA19 TRP 81 H -0.48 -0.21 0.01 -0.55 7.97 6.74 1oeiA19 TRP 81 HA -0.02 0.27 0.60 -0.75 4.62 4.71 1oeiA19 TRP 81 HB2 -0.05 -0.06 0.14 -0.04 3.23 3.22 1oeiA19 TRP 81 HB3 -0.02 0.13 -0.12 -0.04 3.23 3.17 1oeiA19 TRP 81 HD1 -0.07 -0.24 -0.11 -0.04 7.22 6.75 1oeiA19 TRP 81 HE1 -0.07 0.19 -0.09 -0.04 10.20 10.19 1oeiA19 TRP 81 HE3 -0.02 0.04 -0.10 -0.04 7.59 7.47 1oeiA19 TRP 81 HZ2 -0.05 0.10 -0.25 -0.04 7.44 7.19 1oeiA19 TRP 81 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.06 1oeiA19 TRP 81 HH2 -0.02 0.05 -0.05 -0.04 7.19 7.12 1oeiA19 GLY 82 H 0.16 0.13 0.10 -0.55 8.43 8.27 1oeiA19 GLY 82 HA2 -0.11 0.01 0.32 -0.51 4.01 3.72 1oeiA19 GLY 82 HA3 -0.00 0.17 0.34 -0.51 4.01 4.01 1oeiA19 GLN 83 H 0.35 -0.13 -0.55 -0.55 8.47 7.59 1oeiA19 GLN 83 HA -0.09 0.08 0.65 -0.75 4.36 4.25 1oeiA19 GLN 83 HB2 0.47 -0.16 -0.04 -0.04 2.15 2.38 1oeiA19 GLN 83 HB3 0.20 0.21 0.02 -0.04 2.02 2.41 1oeiA19 GLN 83 HG2 -0.44 -0.02 -0.10 -0.04 2.40 1.79 1oeiA19 GLN 83 HG3 -0.19 -0.17 -0.10 -0.04 2.39 1.90 1oeiA19 GLN 83 HE21 -0.07 0.05 -0.03 -0.04 6.97 6.88 1oeiA19 GLN 83 HE22 -0.08 -0.07 -0.05 -0.04 7.69 7.45 1oeiA19 PRO 84 HA 0.02 -0.01 0.60 -0.51 4.44 4.54 1oeiA19 PRO 84 HB2 -0.03 0.13 0.03 -0.04 2.28 2.36 1oeiA19 PRO 84 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 1oeiA19 PRO 84 HG2 0.05 0.36 -0.07 -0.04 2.03 2.33 1oeiA19 PRO 84 HG3 0.10 -0.13 0.02 -0.04 2.03 1.98 1oeiA19 PRO 84 HD2 0.26 -0.06 -0.14 -0.04 3.68 3.69 1oeiA19 PRO 84 HD3 0.19 -0.06 -0.08 -0.04 3.65 3.67