============================================================================= 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 0.421 -6.971 41.262 -99.200 -91.000 TRP 5 1.040 7.821 -6.222 37.192 -99.200 -91.000 TRP6 5 1.020 9.937 -5.416 37.980 -99.200 -91.000 HIS 9 0.900 -1.813 -6.832 29.728 -99.200 -91.000 TRP 13 1.040 -8.522 -3.784 31.832 -99.200 -91.000 TRP6 13 1.020 -10.213 -5.047 30.697 -99.200 -91.000 HIS 17 0.900 -1.433 4.653 34.817 -99.200 -91.000 TRP 21 1.040 2.603 5.521 27.974 -99.200 -91.000 TRP6 21 1.020 4.085 7.337 28.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA8 HIS 61 H 0.27 0.20 0.05 -0.55 8.41 8.39 1oeiA8 HIS 61 HA 0.00 -0.02 0.13 -0.75 4.63 3.99 1oeiA8 HIS 61 HB2 0.04 -0.11 0.09 -0.04 3.26 3.24 1oeiA8 HIS 61 HB3 0.03 0.05 0.03 -0.04 3.20 3.27 1oeiA8 HIS 61 HD2 0.04 -0.02 -0.01 -0.04 6.97 6.94 1oeiA8 HIS 61 HE1 0.09 0.06 -0.05 -0.04 7.75 7.81 1oeiA8 GLY 62 H -0.09 0.19 0.05 -0.55 8.43 8.03 1oeiA8 GLY 62 HA2 -0.09 0.07 0.10 -0.51 4.01 3.57 1oeiA8 GLY 62 HA3 -0.10 0.07 0.33 -0.51 4.01 3.80 1oeiA8 GLY 63 H -0.15 0.19 -0.79 -0.55 8.43 7.13 1oeiA8 GLY 63 HA2 -0.91 0.16 0.75 -0.51 4.01 3.49 1oeiA8 GLY 63 HA3 -0.37 0.02 0.20 -0.51 4.01 3.35 1oeiA8 GLY 64 H -0.75 0.08 0.08 -0.55 8.43 7.29 1oeiA8 GLY 64 HA2 -0.44 0.19 0.88 -0.51 4.01 4.13 1oeiA8 GLY 64 HA3 -0.24 0.10 0.29 -0.51 4.01 3.65 1oeiA8 TRP 65 H -0.23 -0.09 0.04 -0.55 7.97 7.14 1oeiA8 TRP 65 HA 0.03 0.25 0.84 -0.75 4.62 4.99 1oeiA8 TRP 65 HB2 0.03 -0.06 0.14 -0.04 3.23 3.30 1oeiA8 TRP 65 HB3 0.02 0.12 -0.12 -0.04 3.23 3.21 1oeiA8 TRP 65 HD1 0.04 -0.23 0.09 -0.04 7.22 7.08 1oeiA8 TRP 65 HE1 -0.01 0.36 -0.21 -0.04 10.20 10.30 1oeiA8 TRP 65 HE3 0.01 0.03 -0.11 -0.04 7.59 7.48 1oeiA8 TRP 65 HZ2 -0.01 0.11 0.15 -0.04 7.44 7.65 1oeiA8 TRP 65 HZ3 0.00 0.00 -0.04 -0.04 7.13 7.06 1oeiA8 TRP 65 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.15 1oeiA8 GLY 66 H 0.42 0.08 0.14 -0.55 8.43 8.51 1oeiA8 GLY 66 HA2 0.14 -0.03 0.29 -0.51 4.01 3.91 1oeiA8 GLY 66 HA3 0.20 0.24 0.64 -0.51 4.01 4.57 1oeiA8 GLN 67 H 0.52 -0.14 -0.00 -0.55 8.47 8.30 1oeiA8 GLN 67 HA 0.29 0.06 0.61 -0.75 4.36 4.56 1oeiA8 GLN 67 HB2 0.51 -0.10 0.04 -0.04 2.15 2.56 1oeiA8 GLN 67 HB3 0.26 -0.05 -0.24 -0.04 2.02 1.95 1oeiA8 GLN 67 HG2 0.14 0.01 0.03 -0.04 2.40 2.54 1oeiA8 GLN 67 HG3 0.16 0.03 0.03 -0.04 2.39 2.56 1oeiA8 GLN 67 HE21 0.12 0.11 0.04 -0.04 6.97 7.20 1oeiA8 GLN 67 HE22 -0.31 -0.02 0.02 -0.04 7.69 7.33 1oeiA8 PRO 68 HA 0.12 0.15 0.67 -0.51 4.44 4.87 1oeiA8 PRO 68 HB2 0.10 0.16 0.16 -0.04 2.28 2.67 1oeiA8 PRO 68 HB3 0.12 -0.10 0.16 -0.04 2.02 2.16 1oeiA8 PRO 68 HG2 0.10 0.29 -0.25 -0.04 2.03 2.13 1oeiA8 PRO 68 HG3 -0.02 -0.12 0.05 -0.04 2.03 1.90 1oeiA8 PRO 68 HD2 0.30 -0.03 -0.56 -0.04 3.68 3.35 1oeiA8 PRO 68 HD3 0.23 0.04 0.12 -0.04 3.65 4.00 1oeiA8 HIS 69 H 0.17 0.42 -0.19 -0.55 8.41 8.26 1oeiA8 HIS 69 HA 0.06 -0.11 -0.08 -0.75 4.63 3.75 1oeiA8 HIS 69 HB2 0.05 0.07 0.08 -0.04 3.26 3.42 1oeiA8 HIS 69 HB3 0.06 0.25 0.29 -0.04 3.20 3.76 1oeiA8 HIS 69 HD2 -0.06 0.01 -0.07 -0.04 6.97 6.81 1oeiA8 HIS 69 HE1 -0.06 0.07 0.02 -0.04 7.75 7.73 1oeiA8 GLY 70 H -1.45 -0.04 0.04 -0.55 8.43 6.44 1oeiA8 GLY 70 HA2 0.11 0.05 0.01 -0.51 4.01 3.67 1oeiA8 GLY 70 HA3 -0.08 0.12 0.43 -0.51 4.01 3.97 1oeiA8 GLY 71 H -0.81 0.05 0.03 -0.55 8.43 7.15 1oeiA8 GLY 71 HA2 -0.94 0.15 0.77 -0.51 4.01 3.48 1oeiA8 GLY 71 HA3 -0.34 0.07 0.30 -0.51 4.01 3.53 1oeiA8 GLY 72 H -1.68 -0.04 -0.08 -0.55 8.43 6.08 1oeiA8 GLY 72 HA2 -0.41 0.12 0.62 -0.51 4.01 3.83 1oeiA8 GLY 72 HA3 -0.20 0.14 0.31 -0.51 4.01 3.75 1oeiA8 TRP 73 H -0.17 -0.16 -0.03 -0.55 7.97 7.06 1oeiA8 TRP 73 HA 0.04 0.25 0.68 -0.75 4.62 4.83 1oeiA8 TRP 73 HB2 0.02 -0.11 0.18 -0.04 3.23 3.28 1oeiA8 TRP 73 HB3 0.03 0.19 -0.07 -0.04 3.23 3.34 1oeiA8 TRP 73 HD1 0.04 -0.23 -0.07 -0.04 7.22 6.92 1oeiA8 TRP 73 HE1 -0.01 0.44 -0.19 -0.04 10.20 10.41 1oeiA8 TRP 73 HE3 0.02 0.06 -0.10 -0.04 7.59 7.53 1oeiA8 TRP 73 HZ2 -0.01 0.14 0.12 -0.04 7.44 7.65 1oeiA8 TRP 73 HZ3 0.01 0.02 -0.04 -0.04 7.13 7.08 1oeiA8 TRP 73 HH2 0.01 0.02 -0.00 -0.04 7.19 7.17 1oeiA8 GLY 74 H 0.35 0.16 0.13 -0.55 8.43 8.53 1oeiA8 GLY 74 HA2 0.10 0.06 0.33 -0.51 4.01 3.99 1oeiA8 GLY 74 HA3 0.14 0.09 0.38 -0.51 4.01 4.11 1oeiA8 GLN 75 H 0.47 -0.03 -0.15 -0.55 8.47 8.22 1oeiA8 GLN 75 HA 0.14 0.10 0.23 -0.75 4.36 4.07 1oeiA8 GLN 75 HB2 0.43 -0.17 -0.23 -0.04 2.15 2.14 1oeiA8 GLN 75 HB3 0.16 0.29 -0.40 -0.04 2.02 2.02 1oeiA8 GLN 75 HG2 0.22 0.09 -0.01 -0.04 2.40 2.65 1oeiA8 GLN 75 HG3 0.07 0.07 0.00 -0.04 2.39 2.49 1oeiA8 GLN 75 HE21 -0.11 0.11 0.01 -0.04 6.97 6.93 1oeiA8 GLN 75 HE22 -0.27 -0.04 0.04 -0.04 7.69 7.37 1oeiA8 PRO 76 HA 0.16 0.03 0.64 -0.51 4.44 4.76 1oeiA8 PRO 76 HB2 0.06 0.12 -0.21 -0.04 2.28 2.21 1oeiA8 PRO 76 HB3 0.17 -0.07 0.03 -0.04 2.02 2.12 1oeiA8 PRO 76 HG2 0.12 0.29 -0.13 -0.04 2.03 2.27 1oeiA8 PRO 76 HG3 0.12 -0.06 -0.03 -0.04 2.03 2.02 1oeiA8 PRO 76 HD2 0.31 0.03 -0.54 -0.04 3.68 3.44 1oeiA8 PRO 76 HD3 0.28 -0.07 -0.20 -0.04 3.65 3.61 1oeiA8 HIS 77 H 0.20 0.23 -0.31 -0.55 8.41 7.99 1oeiA8 HIS 77 HA 0.02 -0.19 0.27 -0.75 4.63 3.98 1oeiA8 HIS 77 HB2 0.03 0.03 0.11 -0.04 3.26 3.40 1oeiA8 HIS 77 HB3 0.03 0.13 0.04 -0.04 3.20 3.36 1oeiA8 HIS 77 HD2 -0.11 -0.12 -0.09 -0.04 6.97 6.61 1oeiA8 HIS 77 HE1 -0.08 0.04 -0.06 -0.04 7.75 7.60 1oeiA8 GLY 78 H -0.14 -0.07 0.06 -0.55 8.43 7.73 1oeiA8 GLY 78 HA2 0.08 0.07 0.32 -0.51 4.01 3.96 1oeiA8 GLY 78 HA3 -0.25 0.22 0.75 -0.51 4.01 4.23 1oeiA8 GLY 79 H -0.66 0.19 -0.08 -0.55 8.43 7.34 1oeiA8 GLY 79 HA2 -1.30 0.15 0.80 -0.51 4.01 3.15 1oeiA8 GLY 79 HA3 -0.38 0.09 0.31 -0.51 4.01 3.52 1oeiA8 GLY 80 H -1.76 -0.04 0.07 -0.55 8.43 6.15 1oeiA8 GLY 80 HA2 -0.36 0.13 0.44 -0.51 4.01 3.72 1oeiA8 GLY 80 HA3 -0.20 0.07 0.36 -0.51 4.01 3.73 1oeiA8 TRP 81 H -0.60 -0.14 0.07 -0.55 7.97 6.76 1oeiA8 TRP 81 HA 0.02 0.30 0.69 -0.75 4.62 4.87 1oeiA8 TRP 81 HB2 0.00 -0.07 0.15 -0.04 3.23 3.27 1oeiA8 TRP 81 HB3 0.01 0.12 -0.11 -0.04 3.23 3.21 1oeiA8 TRP 81 HD1 -0.00 -0.13 -0.16 -0.04 7.22 6.89 1oeiA8 TRP 81 HE1 -0.04 0.23 -0.12 -0.04 10.20 10.23 1oeiA8 TRP 81 HE3 0.01 0.03 -0.06 -0.04 7.59 7.53 1oeiA8 TRP 81 HZ2 -0.03 0.20 0.17 -0.04 7.44 7.74 1oeiA8 TRP 81 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.10 1oeiA8 TRP 81 HH2 -0.01 0.02 0.03 -0.04 7.19 7.20 1oeiA8 GLY 82 H 0.31 0.17 0.08 -0.55 8.43 8.44 1oeiA8 GLY 82 HA2 0.07 0.05 0.31 -0.51 4.01 3.93 1oeiA8 GLY 82 HA3 0.10 0.13 0.28 -0.51 4.01 4.01 1oeiA8 GLN 83 H 0.39 0.03 -0.93 -0.55 8.47 7.42 1oeiA8 GLN 83 HA 0.07 0.20 0.70 -0.75 4.36 4.58 1oeiA8 GLN 83 HB2 0.38 -0.25 -0.02 -0.04 2.15 2.22 1oeiA8 GLN 83 HB3 0.13 0.14 -0.29 -0.04 2.02 1.96 1oeiA8 GLN 83 HG2 0.23 -0.08 -0.07 -0.04 2.40 2.44 1oeiA8 GLN 83 HG3 0.17 0.08 -0.02 -0.04 2.39 2.58 1oeiA8 GLN 83 HE21 0.06 0.57 -0.05 -0.04 6.97 7.51 1oeiA8 GLN 83 HE22 -0.00 -0.10 -0.01 -0.04 7.69 7.54 1oeiA8 PRO 84 HA 0.14 0.14 0.07 -0.51 4.44 4.29 1oeiA8 PRO 84 HB2 0.08 0.06 -0.04 -0.04 2.28 2.35 1oeiA8 PRO 84 HB3 0.19 -0.02 0.02 -0.04 2.02 2.17 1oeiA8 PRO 84 HG2 0.06 0.28 -0.13 -0.04 2.03 2.20 1oeiA8 PRO 84 HG3 0.13 -0.06 -0.07 -0.04 2.03 1.99 1oeiA8 PRO 84 HD2 0.18 -0.19 -0.03 -0.04 3.68 3.61 1oeiA8 PRO 84 HD3 0.13 -0.21 0.03 -0.04 3.65 3.56