============================================================================= 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 1.797 -5.523 40.767 -99.200 -91.000 TRP 5 1.040 7.256 -5.380 34.485 -99.200 -91.000 TRP6 5 1.020 9.436 -4.407 34.279 -99.200 -91.000 HIS 9 0.900 -2.575 -6.543 29.554 -99.200 -91.000 TRP 13 1.040 -8.549 -5.703 34.224 -99.200 -91.000 TRP6 13 1.020 -9.875 -7.621 34.771 -99.200 -91.000 HIS 17 0.900 -3.949 4.704 30.138 -99.200 -91.000 TRP 21 1.040 3.360 6.961 31.801 -99.200 -91.000 TRP6 21 1.020 3.308 9.258 32.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA2 HIS 61 H 0.29 0.17 0.06 -0.55 8.41 8.39 1oeiA2 HIS 61 HA 0.00 -0.01 0.14 -0.75 4.63 4.01 1oeiA2 HIS 61 HB2 0.04 -0.11 0.09 -0.04 3.26 3.25 1oeiA2 HIS 61 HB3 0.04 0.05 0.04 -0.04 3.20 3.28 1oeiA2 HIS 61 HD2 0.05 -0.01 -0.01 -0.04 6.97 6.95 1oeiA2 HIS 61 HE1 0.11 0.09 -0.02 -0.04 7.75 7.89 1oeiA2 GLY 62 H -0.01 0.20 0.05 -0.55 8.43 8.12 1oeiA2 GLY 62 HA2 0.07 0.05 0.23 -0.51 4.01 3.86 1oeiA2 GLY 62 HA3 0.00 0.07 0.36 -0.51 4.01 3.93 1oeiA2 GLY 63 H -0.15 0.28 -0.79 -0.55 8.43 7.22 1oeiA2 GLY 63 HA2 -0.99 0.18 0.74 -0.51 4.01 3.43 1oeiA2 GLY 63 HA3 -0.38 0.01 0.17 -0.51 4.01 3.30 1oeiA2 GLY 64 H -0.68 0.01 0.11 -0.55 8.43 7.33 1oeiA2 GLY 64 HA2 -0.33 0.31 0.77 -0.51 4.01 4.25 1oeiA2 GLY 64 HA3 -0.15 0.04 0.36 -0.51 4.01 3.75 1oeiA2 TRP 65 H -0.12 -0.13 0.07 -0.55 7.97 7.25 1oeiA2 TRP 65 HA 0.07 0.30 0.79 -0.75 4.62 5.03 1oeiA2 TRP 65 HB2 0.04 -0.08 0.15 -0.04 3.23 3.30 1oeiA2 TRP 65 HB3 0.04 0.14 -0.12 -0.04 3.23 3.24 1oeiA2 TRP 65 HD1 0.05 -0.20 0.09 -0.04 7.22 7.12 1oeiA2 TRP 65 HE1 -0.02 0.08 -0.25 -0.04 10.20 9.97 1oeiA2 TRP 65 HE3 0.02 0.04 -0.10 -0.04 7.59 7.51 1oeiA2 TRP 65 HZ2 -0.02 0.14 0.13 -0.04 7.44 7.65 1oeiA2 TRP 65 HZ3 0.01 0.00 -0.03 -0.04 7.13 7.06 1oeiA2 TRP 65 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.15 1oeiA2 GLY 66 H 0.35 0.10 0.13 -0.55 8.43 8.47 1oeiA2 GLY 66 HA2 0.12 0.01 0.30 -0.51 4.01 3.93 1oeiA2 GLY 66 HA3 0.18 0.18 0.57 -0.51 4.01 4.44 1oeiA2 GLN 67 H 0.48 -0.12 -0.04 -0.55 8.47 8.25 1oeiA2 GLN 67 HA 0.31 0.06 0.52 -0.75 4.36 4.49 1oeiA2 GLN 67 HB2 0.54 -0.10 0.09 -0.04 2.15 2.63 1oeiA2 GLN 67 HB3 0.17 -0.02 -0.20 -0.04 2.02 1.93 1oeiA2 GLN 67 HG2 0.15 -0.00 0.02 -0.04 2.40 2.53 1oeiA2 GLN 67 HG3 0.08 0.04 0.02 -0.04 2.39 2.48 1oeiA2 GLN 67 HE21 -0.28 0.06 0.03 -0.04 6.97 6.74 1oeiA2 GLN 67 HE22 -0.37 0.00 0.03 -0.04 7.69 7.31 1oeiA2 PRO 68 HA 0.18 0.10 0.57 -0.51 4.44 4.78 1oeiA2 PRO 68 HB2 0.12 0.16 0.29 -0.04 2.28 2.80 1oeiA2 PRO 68 HB3 0.15 -0.05 0.19 -0.04 2.02 2.27 1oeiA2 PRO 68 HG2 0.13 0.27 -0.18 -0.04 2.03 2.22 1oeiA2 PRO 68 HG3 0.01 -0.11 0.13 -0.04 2.03 2.02 1oeiA2 PRO 68 HD2 0.34 0.05 -0.53 -0.04 3.68 3.49 1oeiA2 PRO 68 HD3 0.28 0.05 0.18 -0.04 3.65 4.11 1oeiA2 HIS 69 H 0.17 0.44 -0.12 -0.55 8.41 8.36 1oeiA2 HIS 69 HA 0.11 -0.04 0.29 -0.75 4.63 4.23 1oeiA2 HIS 69 HB2 0.09 0.15 -0.24 -0.04 3.26 3.22 1oeiA2 HIS 69 HB3 0.06 0.13 0.17 -0.04 3.20 3.52 1oeiA2 HIS 69 HD2 -0.11 -0.30 -0.12 -0.04 6.97 6.40 1oeiA2 HIS 69 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1oeiA2 GLY 70 H 0.22 0.81 -0.31 -0.55 8.43 8.61 1oeiA2 GLY 70 HA2 0.52 -0.02 0.06 -0.51 4.01 4.06 1oeiA2 GLY 70 HA3 0.23 0.13 0.26 -0.51 4.01 4.12 1oeiA2 GLY 71 H -0.13 0.23 -0.74 -0.55 8.43 7.25 1oeiA2 GLY 71 HA2 -1.47 0.06 0.35 -0.51 4.01 2.44 1oeiA2 GLY 71 HA3 -0.47 0.06 0.35 -0.51 4.01 3.44 1oeiA2 GLY 72 H -1.34 0.08 0.13 -0.55 8.43 6.76 1oeiA2 GLY 72 HA2 -0.26 0.20 0.84 -0.51 4.01 4.28 1oeiA2 GLY 72 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 1oeiA2 TRP 73 H 0.03 0.02 0.14 -0.55 7.97 7.61 1oeiA2 TRP 73 HA 0.03 0.24 0.83 -0.75 4.62 4.96 1oeiA2 TRP 73 HB2 0.03 -0.06 0.16 -0.04 3.23 3.32 1oeiA2 TRP 73 HB3 0.03 0.14 -0.13 -0.04 3.23 3.23 1oeiA2 TRP 73 HD1 0.06 -0.14 0.13 -0.04 7.22 7.23 1oeiA2 TRP 73 HE1 0.06 0.07 -0.04 -0.04 10.20 10.25 1oeiA2 TRP 73 HE3 0.02 0.04 -0.11 -0.04 7.59 7.50 1oeiA2 TRP 73 HZ2 0.02 0.24 -0.15 -0.04 7.44 7.51 1oeiA2 TRP 73 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.07 1oeiA2 TRP 73 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 1oeiA2 GLY 74 H 0.28 0.12 0.15 -0.55 8.43 8.43 1oeiA2 GLY 74 HA2 0.08 -0.01 0.32 -0.51 4.01 3.90 1oeiA2 GLY 74 HA3 0.15 0.22 0.73 -0.51 4.01 4.60 1oeiA2 GLN 75 H 0.46 -0.11 -0.04 -0.55 8.47 8.24 1oeiA2 GLN 75 HA 0.09 0.15 0.68 -0.75 4.36 4.53 1oeiA2 GLN 75 HB2 0.62 0.08 -0.08 -0.04 2.15 2.72 1oeiA2 GLN 75 HB3 0.23 -0.04 -0.17 -0.04 2.02 2.00 1oeiA2 GLN 75 HG2 -0.02 0.02 -0.05 -0.04 2.40 2.31 1oeiA2 GLN 75 HG3 -0.03 0.04 -0.02 -0.04 2.39 2.34 1oeiA2 GLN 75 HE21 -1.97 0.04 -0.00 -0.04 6.97 5.00 1oeiA2 GLN 75 HE22 -0.58 0.01 -0.01 -0.04 7.69 7.07 1oeiA2 PRO 76 HA 0.05 0.16 0.63 -0.51 4.44 4.76 1oeiA2 PRO 76 HB2 -0.15 -0.00 0.07 -0.04 2.28 2.16 1oeiA2 PRO 76 HB3 -0.39 0.03 0.19 -0.04 2.02 1.81 1oeiA2 PRO 76 HG2 -0.03 0.21 -0.07 -0.04 2.03 2.09 1oeiA2 PRO 76 HG3 -0.22 -0.04 0.07 -0.04 2.03 1.81 1oeiA2 PRO 76 HD2 0.22 0.17 -0.41 -0.04 3.68 3.63 1oeiA2 PRO 76 HD3 0.38 0.04 0.10 -0.04 3.65 4.13 1oeiA2 HIS 77 H 0.07 0.22 -0.13 -0.55 8.41 8.02 1oeiA2 HIS 77 HA -0.01 -0.05 0.03 -0.75 4.63 3.85 1oeiA2 HIS 77 HB2 -0.03 0.01 -0.09 -0.04 3.26 3.11 1oeiA2 HIS 77 HB3 0.00 0.26 0.11 -0.04 3.20 3.54 1oeiA2 HIS 77 HD2 -0.09 0.05 -0.05 -0.04 6.97 6.84 1oeiA2 HIS 77 HE1 -0.08 0.09 0.02 -0.04 7.75 7.74 1oeiA2 GLY 78 H -1.50 -0.06 0.09 -0.55 8.43 6.41 1oeiA2 GLY 78 HA2 0.07 0.10 0.25 -0.51 4.01 3.93 1oeiA2 GLY 78 HA3 -0.12 0.12 0.36 -0.51 4.01 3.85 1oeiA2 GLY 79 H -0.87 0.03 0.04 -0.55 8.43 7.08 1oeiA2 GLY 79 HA2 -0.84 0.17 0.80 -0.51 4.01 3.63 1oeiA2 GLY 79 HA3 -0.33 0.08 0.31 -0.51 4.01 3.55 1oeiA2 GLY 80 H -1.41 -0.05 0.01 -0.55 8.43 6.44 1oeiA2 GLY 80 HA2 -0.41 0.14 0.52 -0.51 4.01 3.76 1oeiA2 GLY 80 HA3 -0.19 0.06 0.33 -0.51 4.01 3.70 1oeiA2 TRP 81 H -0.43 -0.18 0.02 -0.55 7.97 6.84 1oeiA2 TRP 81 HA -0.00 0.26 0.78 -0.75 4.62 4.91 1oeiA2 TRP 81 HB2 -0.02 -0.07 0.19 -0.04 3.23 3.28 1oeiA2 TRP 81 HB3 -0.01 0.12 -0.08 -0.04 3.23 3.22 1oeiA2 TRP 81 HD1 -0.03 -0.22 -0.09 -0.04 7.22 6.83 1oeiA2 TRP 81 HE1 -0.06 0.40 -0.16 -0.04 10.20 10.34 1oeiA2 TRP 81 HE3 -0.01 0.04 -0.06 -0.04 7.59 7.52 1oeiA2 TRP 81 HZ2 -0.04 0.14 0.12 -0.04 7.44 7.62 1oeiA2 TRP 81 HZ3 -0.01 0.02 -0.02 -0.04 7.13 7.08 1oeiA2 TRP 81 HH2 -0.02 0.02 0.01 -0.04 7.19 7.15 1oeiA2 GLY 82 H 0.28 0.11 0.13 -0.55 8.43 8.41 1oeiA2 GLY 82 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 1oeiA2 GLY 82 HA3 0.08 0.18 0.35 -0.51 4.01 4.11 1oeiA2 GLN 83 H 0.41 -0.13 -0.29 -0.55 8.47 7.91 1oeiA2 GLN 83 HA 0.02 0.06 0.50 -0.75 4.36 4.18 1oeiA2 GLN 83 HB2 0.44 -0.18 -0.17 -0.04 2.15 2.20 1oeiA2 GLN 83 HB3 0.14 0.12 -0.63 -0.04 2.02 1.61 1oeiA2 GLN 83 HG2 0.03 -0.04 -0.07 -0.04 2.40 2.28 1oeiA2 GLN 83 HG3 0.13 0.04 -0.04 -0.04 2.39 2.49 1oeiA2 GLN 83 HE21 0.05 0.61 -0.07 -0.04 6.97 7.52 1oeiA2 GLN 83 HE22 0.04 -0.11 0.01 -0.04 7.69 7.59 1oeiA2 PRO 84 HA 0.04 -0.03 0.54 -0.51 4.44 4.49 1oeiA2 PRO 84 HB2 -0.01 0.11 0.00 -0.04 2.28 2.35 1oeiA2 PRO 84 HB3 0.10 -0.04 0.04 -0.04 2.02 2.07 1oeiA2 PRO 84 HG2 0.05 0.37 -0.08 -0.04 2.03 2.33 1oeiA2 PRO 84 HG3 0.11 -0.09 -0.08 -0.04 2.03 1.94 1oeiA2 PRO 84 HD2 0.24 -0.08 -0.30 -0.04 3.68 3.49 1oeiA2 PRO 84 HD3 0.20 -0.06 -0.25 -0.04 3.65 3.50