============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 6 1.040 16.659 -9.544 -11.907 -99.200 -91.000 TRP6 6 1.020 18.901 -8.823 -12.333 -99.200 -91.000 TYR 21 0.840 33.883 -4.885 -14.213 -99.200 -91.000 TRP 26 1.040 27.587 -10.024 -5.596 -99.200 -91.000 TRP6 26 1.020 27.265 -10.637 -7.888 -99.200 -91.000 HIS 32 0.900 29.530 -0.752 -14.170 -99.200 -91.000 TRP 45 1.040 26.695 -14.859 -10.956 -99.200 -91.000 TRP6 45 1.020 26.273 -14.671 -13.300 -99.200 -91.000 HIS 46 0.900 26.758 -15.534 -5.013 -99.200 -91.000 HIS 48 0.900 16.981 -17.212 -10.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mbhA8 LEU 90 HA 0.01 -0.04 0.15 -0.75 4.35 3.71 1mbhA8 LEU 90 HB2 0.02 -0.11 0.06 -0.04 1.64 1.56 1mbhA8 LEU 90 HB3 0.01 0.00 0.03 -0.04 1.64 1.65 1mbhA8 LEU 90 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 1mbhA8 LEU 90 HD13 0.03 0.01 -0.15 -0.04 0.93 0.79 1mbhA8 LEU 90 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1mbhA8 ILE 91 H 0.01 0.06 0.08 -0.55 8.25 7.84 1mbhA8 ILE 91 HA -0.01 0.07 0.49 -0.75 4.18 3.97 1mbhA8 ILE 91 HB -0.01 -0.03 0.30 -0.04 1.89 2.11 1mbhA8 ILE 91 HG12 -0.00 -0.07 0.13 -0.04 1.49 1.50 1mbhA8 ILE 91 HG13 -0.01 0.04 0.11 -0.04 1.21 1.31 1mbhA8 ILE 91 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1mbhA8 ILE 91 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1mbhA8 LYS 92 H 0.00 0.33 0.15 -0.55 8.42 8.35 1mbhA8 LYS 92 HA 0.04 0.08 0.76 -0.75 4.32 4.44 1mbhA8 LYS 92 HB2 0.06 -0.02 -0.27 -0.04 1.87 1.61 1mbhA8 LYS 92 HB3 0.05 0.06 0.10 -0.04 1.79 1.96 1mbhA8 LYS 92 HG2 0.11 -0.01 -0.18 -0.04 1.46 1.34 1mbhA8 LYS 92 HG3 0.19 -0.01 -0.03 -0.04 1.46 1.57 1mbhA8 LYS 92 HD2 0.07 0.02 -0.04 -0.04 1.69 1.69 1mbhA8 LYS 92 HD3 0.11 -0.02 -0.06 -0.04 1.68 1.66 1mbhA8 LYS 92 HE2 0.13 -0.02 -0.07 -0.04 2.99 2.99 1mbhA8 LYS 92 HE3 0.07 0.01 -0.11 -0.04 2.99 2.92 1mbhA8 GLY 93 H -0.09 0.12 -0.02 -0.55 8.43 7.89 1mbhA8 GLY 93 HA2 -0.01 0.20 0.79 -0.51 4.01 4.48 1mbhA8 GLY 93 HA3 -0.07 0.01 0.24 -0.51 4.01 3.69 1mbhA8 PRO 94 HA 0.11 0.03 0.39 -0.51 4.44 4.46 1mbhA8 PRO 94 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1mbhA8 PRO 94 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1mbhA8 PRO 94 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1mbhA8 PRO 94 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1mbhA8 PRO 94 HD2 -0.02 0.07 0.19 -0.04 3.68 3.88 1mbhA8 PRO 94 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 1mbhA8 TRP 95 H 0.37 0.11 0.21 -0.55 7.97 8.10 1mbhA8 TRP 95 HA 0.01 0.02 0.44 -0.75 4.62 4.34 1mbhA8 TRP 95 HB2 -0.03 -0.00 0.14 -0.04 3.23 3.30 1mbhA8 TRP 95 HB3 0.00 -0.01 -0.02 -0.04 3.23 3.16 1mbhA8 TRP 95 HD1 0.00 0.04 0.06 -0.04 7.22 7.29 1mbhA8 TRP 95 HE1 0.02 0.00 -0.01 -0.04 10.20 10.17 1mbhA8 TRP 95 HE3 0.05 -0.08 -0.12 -0.04 7.59 7.40 1mbhA8 TRP 95 HZ2 0.01 -0.06 -0.29 -0.04 7.44 7.06 1mbhA8 TRP 95 HZ3 0.08 0.07 -0.22 -0.04 7.13 7.02 1mbhA8 TRP 95 HH2 0.06 -0.01 -0.11 -0.04 7.19 7.08 1mbhA8 THR 96 H 0.10 0.09 0.21 -0.55 8.28 8.13 1mbhA8 THR 96 HA 0.08 0.26 0.81 -0.75 4.39 4.79 1mbhA8 THR 96 HB 0.03 0.02 0.15 -0.04 4.32 4.48 1mbhA8 THR 96 HG23 -0.03 0.08 -0.01 -0.04 1.22 1.22 1mbhA8 LYS 97 H 0.07 0.24 0.17 -0.55 8.42 8.35 1mbhA8 LYS 97 HA 0.09 0.13 0.39 -0.75 4.32 4.17 1mbhA8 LYS 97 HB2 0.05 0.08 0.15 -0.04 1.87 2.10 1mbhA8 LYS 97 HB3 0.05 -0.02 0.14 -0.04 1.79 1.91 1mbhA8 LYS 97 HG2 0.05 -0.01 -0.19 -0.04 1.46 1.27 1mbhA8 LYS 97 HG3 0.05 0.03 0.06 -0.04 1.46 1.55 1mbhA8 LYS 97 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1mbhA8 LYS 97 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1mbhA8 LYS 97 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1mbhA8 LYS 97 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 1mbhA8 GLU 98 H 0.06 0.09 -0.15 -0.55 8.60 8.06 1mbhA8 GLU 98 HA 0.06 0.13 0.41 -0.75 4.29 4.14 1mbhA8 GLU 98 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 1mbhA8 GLU 98 HB3 0.03 0.08 -0.06 -0.04 1.99 2.00 1mbhA8 GLU 98 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1mbhA8 GLU 98 HG3 0.03 0.03 0.03 -0.04 2.34 2.40 1mbhA8 GLU 99 H 0.09 0.01 -0.23 -0.55 8.60 7.92 1mbhA8 GLU 99 HA 0.09 0.10 0.39 -0.75 4.29 4.12 1mbhA8 GLU 99 HB2 -0.03 -0.03 0.15 -0.04 2.09 2.13 1mbhA8 GLU 99 HB3 0.20 0.03 0.15 -0.04 1.99 2.33 1mbhA8 GLU 99 HG2 -0.16 0.02 -0.07 -0.04 2.34 2.09 1mbhA8 GLU 99 HG3 -0.15 0.04 0.05 -0.04 2.34 2.24 1mbhA8 ASP 100 H 0.30 0.58 -0.14 -0.55 8.40 8.60 1mbhA8 ASP 100 HA 0.38 0.05 0.40 -0.75 4.63 4.70 1mbhA8 ASP 100 HB2 0.19 0.08 0.14 -0.04 2.71 3.07 1mbhA8 ASP 100 HB3 0.14 0.01 -0.04 -0.04 2.70 2.78 1mbhA8 GLN 101 H 0.15 0.61 -0.10 -0.55 8.47 8.58 1mbhA8 GLN 101 HA 0.12 -0.00 0.38 -0.75 4.36 4.10 1mbhA8 GLN 101 HB2 0.08 0.04 0.14 -0.04 2.15 2.36 1mbhA8 GLN 101 HB3 0.08 0.08 0.18 -0.04 2.02 2.31 1mbhA8 GLN 101 HG2 0.05 -0.02 -0.01 -0.04 2.40 2.37 1mbhA8 GLN 101 HG3 0.05 0.00 -0.16 -0.04 2.39 2.24 1mbhA8 GLN 101 HE21 0.07 -0.09 0.17 -0.04 6.97 7.08 1mbhA8 GLN 101 HE22 0.07 0.02 0.02 -0.04 7.69 7.76 1mbhA8 ARG 102 H 0.13 0.53 -0.33 -0.55 8.46 8.24 1mbhA8 ARG 102 HA 0.06 0.00 0.42 -0.75 4.34 4.06 1mbhA8 ARG 102 HB2 0.08 0.08 0.14 -0.04 1.90 2.16 1mbhA8 ARG 102 HB3 0.13 0.11 0.14 -0.04 1.80 2.14 1mbhA8 ARG 102 HG2 0.08 -0.03 -0.08 -0.04 1.67 1.60 1mbhA8 ARG 102 HG3 0.04 -0.03 0.04 -0.04 1.67 1.68 1mbhA8 ARG 102 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 1mbhA8 ARG 102 HD3 0.07 0.01 -0.05 -0.04 3.22 3.21 1mbhA8 VAL 103 H 0.22 0.51 -0.05 -0.55 8.24 8.37 1mbhA8 VAL 103 HA 0.11 -0.02 0.40 -0.75 4.13 3.87 1mbhA8 VAL 103 HB 0.27 0.12 0.18 -0.04 2.12 2.65 1mbhA8 VAL 103 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 1mbhA8 VAL 103 HG23 0.44 0.02 0.02 -0.04 0.95 1.39 1mbhA8 ILE 104 H 0.17 0.67 -0.11 -0.55 8.25 8.44 1mbhA8 ILE 104 HA 0.06 0.01 0.35 -0.75 4.18 3.85 1mbhA8 ILE 104 HB 0.15 0.12 0.17 -0.04 1.89 2.30 1mbhA8 ILE 104 HG12 0.58 -0.03 -0.01 -0.04 1.49 1.99 1mbhA8 ILE 104 HG13 0.43 0.11 0.01 -0.04 1.21 1.72 1mbhA8 ILE 104 HG23 0.18 -0.02 -0.12 -0.04 0.93 0.93 1mbhA8 ILE 104 HD13 0.15 -0.03 -0.08 -0.04 0.88 0.88 1mbhA8 GLU 105 H 0.04 0.61 -0.15 -0.55 8.60 8.56 1mbhA8 GLU 105 HA -0.02 -0.00 0.39 -0.75 4.29 3.91 1mbhA8 GLU 105 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 1mbhA8 GLU 105 HB3 -0.01 0.13 0.22 -0.04 1.99 2.29 1mbhA8 GLU 105 HG2 -0.06 -0.03 -0.00 -0.04 2.34 2.20 1mbhA8 GLU 105 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.22 1mbhA8 LEU 106 H -0.04 0.70 0.00 -0.55 8.37 8.49 1mbhA8 LEU 106 HA -0.29 -0.02 0.39 -0.75 4.35 3.68 1mbhA8 LEU 106 HB2 0.03 0.09 0.17 -0.04 1.64 1.89 1mbhA8 LEU 106 HB3 0.14 -0.08 0.04 -0.04 1.64 1.70 1mbhA8 LEU 106 HG 0.01 0.15 0.11 -0.04 1.64 1.87 1mbhA8 LEU 106 HD13 0.22 -0.03 -0.06 -0.04 0.93 1.02 1mbhA8 LEU 106 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1mbhA8 VAL 107 H -0.19 0.66 -0.23 -0.55 8.24 7.92 1mbhA8 VAL 107 HA -0.22 0.11 0.43 -0.75 4.13 3.70 1mbhA8 VAL 107 HB -0.61 0.12 0.11 -0.04 2.12 1.70 1mbhA8 VAL 107 HG13 -0.31 -0.03 -0.30 -0.04 0.97 0.28 1mbhA8 VAL 107 HG23 -0.84 -0.00 -0.03 -0.04 0.95 0.04 1mbhA8 GLN 108 H -0.10 0.54 -0.12 -0.55 8.47 8.24 1mbhA8 GLN 108 HA -0.01 -0.02 0.37 -0.75 4.36 3.94 1mbhA8 GLN 108 HB2 0.02 -0.02 0.11 -0.04 2.15 2.23 1mbhA8 GLN 108 HB3 -0.04 0.09 0.13 -0.04 2.02 2.16 1mbhA8 GLN 108 HG2 -0.02 0.03 -0.09 -0.04 2.40 2.28 1mbhA8 GLN 108 HG3 0.02 -0.05 0.06 -0.04 2.39 2.37 1mbhA8 GLN 108 HE21 -0.01 0.06 -0.04 -0.04 6.97 6.93 1mbhA8 GLN 108 HE22 0.01 -0.06 -0.03 -0.04 7.69 7.57 1mbhA8 LYS 109 H -0.18 0.39 -0.34 -0.55 8.42 7.74 1mbhA8 LYS 109 HA -0.13 0.01 0.46 -0.75 4.32 3.90 1mbhA8 LYS 109 HB2 -0.26 0.03 0.06 -0.04 1.87 1.66 1mbhA8 LYS 109 HB3 -0.67 0.01 0.18 -0.04 1.79 1.26 1mbhA8 LYS 109 HG2 -0.41 -0.02 -0.12 -0.04 1.46 0.88 1mbhA8 LYS 109 HG3 -0.17 -0.01 0.03 -0.04 1.46 1.27 1mbhA8 LYS 109 HD2 -0.15 -0.04 -0.02 -0.04 1.69 1.44 1mbhA8 LYS 109 HD3 -0.18 -0.01 -0.03 -0.04 1.68 1.42 1mbhA8 LYS 109 HE2 -0.22 -0.05 -0.03 -0.04 2.99 2.65 1mbhA8 LYS 109 HE3 -0.54 0.04 -0.01 -0.04 2.99 2.44 1mbhA8 TYR 110 H -0.31 0.60 0.12 -0.55 8.29 8.15 1mbhA8 TYR 110 HA -0.05 0.01 0.59 -0.75 4.56 4.36 1mbhA8 TYR 110 HB2 -0.12 0.07 0.22 -0.04 3.06 3.19 1mbhA8 TYR 110 HB3 -0.09 -0.08 0.04 -0.04 2.98 2.81 1mbhA8 TYR 110 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.09 1mbhA8 TYR 110 HE2 0.14 -0.03 -0.05 -0.04 6.85 6.87 1mbhA8 GLY 111 H -0.01 0.14 0.22 -0.55 8.43 8.23 1mbhA8 GLY 111 HA2 -0.05 0.09 0.30 -0.51 4.01 3.85 1mbhA8 GLY 111 HA3 -0.05 0.05 0.61 -0.51 4.01 4.11 1mbhA8 PRO 112 HA -0.31 0.06 0.40 -0.51 4.44 4.08 1mbhA8 PRO 112 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 1mbhA8 PRO 112 HB3 0.14 0.04 0.08 -0.04 2.02 2.23 1mbhA8 PRO 112 HG2 0.01 0.00 0.02 -0.04 2.03 2.03 1mbhA8 PRO 112 HG3 0.07 0.07 0.04 -0.04 2.03 2.17 1mbhA8 PRO 112 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 1mbhA8 PRO 112 HD3 -0.01 0.17 0.15 -0.04 3.65 3.93 1mbhA8 LYS 113 H -0.39 0.08 0.11 -0.55 8.42 7.66 1mbhA8 LYS 113 HA -0.97 -0.01 0.29 -0.75 4.32 2.88 1mbhA8 LYS 113 HB2 -0.23 0.28 0.01 -0.04 1.87 1.89 1mbhA8 LYS 113 HB3 -0.21 -0.17 0.18 -0.04 1.79 1.56 1mbhA8 LYS 113 HG2 0.05 -0.06 -0.22 -0.04 1.46 1.19 1mbhA8 LYS 113 HG3 0.02 0.05 -0.11 -0.04 1.46 1.38 1mbhA8 LYS 113 HD2 0.39 -0.04 0.05 -0.04 1.69 2.05 1mbhA8 LYS 113 HD3 0.37 0.06 -0.00 -0.04 1.68 2.06 1mbhA8 LYS 113 HE2 0.04 -0.06 0.03 -0.04 2.99 2.96 1mbhA8 LYS 113 HE3 0.12 0.00 0.01 -0.04 2.99 3.09 1mbhA8 ARG 114 H -0.40 0.11 0.14 -0.55 8.46 7.76 1mbhA8 ARG 114 HA -0.22 0.00 0.32 -0.75 4.34 3.69 1mbhA8 ARG 114 HB2 -0.35 0.28 -0.02 -0.04 1.90 1.77 1mbhA8 ARG 114 HB3 -0.23 -0.14 0.17 -0.04 1.80 1.56 1mbhA8 ARG 114 HG2 -0.17 -0.07 0.01 -0.04 1.67 1.40 1mbhA8 ARG 114 HG3 -0.26 0.13 -0.20 -0.04 1.67 1.30 1mbhA8 ARG 114 HD2 -0.16 0.08 -0.17 -0.04 3.22 2.92 1mbhA8 ARG 114 HD3 -0.15 -0.09 -0.05 -0.04 3.22 2.90 1mbhA8 TRP 115 H -0.23 0.12 -0.16 -0.55 7.97 7.15 1mbhA8 TRP 115 HA 0.00 0.13 0.44 -0.75 4.62 4.44 1mbhA8 TRP 115 HB2 0.02 -0.01 0.17 -0.04 3.23 3.37 1mbhA8 TRP 115 HB3 0.04 0.03 0.19 -0.04 3.23 3.45 1mbhA8 TRP 115 HD1 0.03 0.00 0.00 -0.04 7.22 7.22 1mbhA8 TRP 115 HE1 0.30 0.05 0.02 -0.04 10.20 10.54 1mbhA8 TRP 115 HE3 0.02 -0.11 -0.16 -0.04 7.59 7.30 1mbhA8 TRP 115 HZ2 0.20 0.01 0.02 -0.04 7.44 7.64 1mbhA8 TRP 115 HZ3 -0.21 -0.01 -0.11 -0.04 7.13 6.76 1mbhA8 TRP 115 HH2 -0.81 0.04 -0.04 -0.04 7.19 6.34 1mbhA8 SER 116 H -0.00 0.51 -0.07 -0.55 8.46 8.35 1mbhA8 SER 116 HA 0.04 0.13 0.64 -0.75 4.49 4.55 1mbhA8 SER 116 HB2 0.01 0.07 -0.20 -0.04 3.95 3.80 1mbhA8 SER 116 HB3 -0.05 -0.02 -0.03 -0.04 3.93 3.78 1mbhA8 VAL 117 H -0.13 0.23 0.15 -0.55 8.24 7.95 1mbhA8 VAL 117 HA -0.26 0.12 0.48 -0.75 4.13 3.71 1mbhA8 VAL 117 HB -0.31 0.09 0.19 -0.04 2.12 2.04 1mbhA8 VAL 117 HG13 -0.46 0.02 -0.04 -0.04 0.97 0.44 1mbhA8 VAL 117 HG23 -0.24 0.01 0.07 -0.04 0.95 0.74 1mbhA8 ILE 118 H -0.06 0.21 0.04 -0.55 8.25 7.89 1mbhA8 ILE 118 HA 0.14 0.12 0.41 -0.75 4.18 4.10 1mbhA8 ILE 118 HB 0.25 -0.08 0.06 -0.04 1.89 2.08 1mbhA8 ILE 118 HG12 0.16 -0.00 -0.04 -0.04 1.49 1.57 1mbhA8 ILE 118 HG13 0.06 -0.05 0.07 -0.04 1.21 1.24 1mbhA8 ILE 118 HG23 0.26 0.02 -0.10 -0.04 0.93 1.07 1mbhA8 ILE 118 HD13 -0.17 0.05 -0.06 -0.04 0.88 0.67 1mbhA8 ALA 119 H 0.07 -0.04 -0.45 -0.55 8.40 7.43 1mbhA8 ALA 119 HA 0.09 0.19 0.29 -0.75 4.34 4.16 1mbhA8 ALA 119 HB3 0.07 0.02 -0.11 -0.04 1.41 1.35 1mbhA8 LYS 120 H -0.13 0.44 -0.34 -0.55 8.42 7.84 1mbhA8 LYS 120 HA -0.03 -0.02 0.28 -0.75 4.32 3.79 1mbhA8 LYS 120 HB2 -0.31 0.16 0.15 -0.04 1.87 1.83 1mbhA8 LYS 120 HB3 -0.08 -0.03 0.01 -0.04 1.79 1.65 1mbhA8 LYS 120 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 1mbhA8 LYS 120 HG3 -0.07 0.06 0.03 -0.04 1.46 1.44 1mbhA8 LYS 120 HD2 -0.07 -0.07 -0.10 -0.04 1.69 1.41 1mbhA8 LYS 120 HD3 -0.13 -0.01 -0.02 -0.04 1.68 1.48 1mbhA8 LYS 120 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1mbhA8 LYS 120 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1mbhA8 HIS 121 H -0.17 0.24 -0.62 -0.55 8.41 7.32 1mbhA8 HIS 121 HA 0.04 0.07 0.66 -0.75 4.63 4.65 1mbhA8 HIS 121 HB2 0.09 0.10 0.15 -0.04 3.26 3.56 1mbhA8 HIS 121 HB3 0.06 -0.07 0.05 -0.04 3.20 3.20 1mbhA8 HIS 121 HD2 0.25 -0.07 -0.03 -0.04 6.97 7.07 1mbhA8 HIS 121 HE1 0.05 -0.05 -0.03 -0.04 7.75 7.67 1mbhA8 LEU 122 H 0.12 0.57 0.03 -0.55 8.37 8.54 1mbhA8 LEU 122 HA 0.04 0.06 0.60 -0.75 4.35 4.30 1mbhA8 LEU 122 HB2 0.12 0.06 0.12 -0.04 1.64 1.90 1mbhA8 LEU 122 HB3 0.01 -0.09 0.16 -0.04 1.64 1.68 1mbhA8 LEU 122 HG 0.20 -0.05 -0.01 -0.04 1.64 1.74 1mbhA8 LEU 122 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1mbhA8 LEU 122 HD23 0.16 0.03 -0.14 -0.04 0.89 0.90 1mbhA8 LYS 123 H 0.03 0.46 -0.28 -0.55 8.42 8.08 1mbhA8 LYS 123 HA 0.01 0.05 0.26 -0.75 4.32 3.88 1mbhA8 LYS 123 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1mbhA8 LYS 123 HB3 0.00 -0.06 -0.01 -0.04 1.79 1.69 1mbhA8 LYS 123 HG2 0.04 0.20 -0.03 -0.04 1.46 1.63 1mbhA8 LYS 123 HG3 0.02 -0.07 0.05 -0.04 1.46 1.42 1mbhA8 LYS 123 HD2 0.02 0.04 -0.07 -0.04 1.69 1.63 1mbhA8 LYS 123 HD3 0.03 0.07 0.07 -0.04 1.68 1.81 1mbhA8 LYS 123 HE2 0.00 -0.08 0.01 -0.04 2.99 2.88 1mbhA8 LYS 123 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1mbhA8 GLY 124 H -0.01 0.14 0.04 -0.55 8.43 8.06 1mbhA8 GLY 124 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.80 1mbhA8 GLY 124 HA3 -0.05 0.17 0.75 -0.51 4.01 4.37 1mbhA8 ARG 125 H -0.05 0.57 -0.41 -0.55 8.46 8.03 1mbhA8 ARG 125 HA -0.03 0.06 0.68 -0.75 4.34 4.30 1mbhA8 ARG 125 HB2 -0.00 0.17 0.20 -0.04 1.90 2.23 1mbhA8 ARG 125 HB3 0.06 -0.11 0.04 -0.04 1.80 1.74 1mbhA8 ARG 125 HG2 -0.23 0.03 -0.10 -0.04 1.67 1.34 1mbhA8 ARG 125 HG3 -0.48 -0.04 -0.03 -0.04 1.67 1.08 1mbhA8 ARG 125 HD2 -0.22 -0.04 -0.01 -0.04 3.22 2.91 1mbhA8 ARG 125 HD3 -0.23 0.05 -0.10 -0.04 3.22 2.90 1mbhA8 ILE 126 H 0.02 0.23 0.24 -0.55 8.25 8.19 1mbhA8 ILE 126 HA 0.04 0.15 0.39 -0.75 4.18 4.00 1mbhA8 ILE 126 HB 0.03 -0.07 0.19 -0.04 1.89 1.99 1mbhA8 ILE 126 HG12 0.04 -0.29 0.04 -0.04 1.49 1.24 1mbhA8 ILE 126 HG13 0.02 0.02 0.05 -0.04 1.21 1.26 1mbhA8 ILE 126 HG23 0.01 0.07 0.07 -0.04 0.93 1.04 1mbhA8 ILE 126 HD13 0.02 0.09 0.16 -0.04 0.88 1.10 1mbhA8 GLY 127 H 0.06 0.20 0.17 -0.55 8.43 8.32 1mbhA8 GLY 127 HA2 0.17 0.04 0.35 -0.51 4.01 4.06 1mbhA8 GLY 127 HA3 0.12 0.16 0.39 -0.51 4.01 4.18 1mbhA8 LYS 128 H 0.03 0.05 -0.31 -0.55 8.42 7.64 1mbhA8 LYS 128 HA -0.05 0.08 0.36 -0.75 4.32 3.95 1mbhA8 LYS 128 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1mbhA8 LYS 128 HB3 0.02 -0.00 0.01 -0.04 1.79 1.78 1mbhA8 LYS 128 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 1mbhA8 LYS 128 HG3 -0.01 0.00 -0.10 -0.04 1.46 1.32 1mbhA8 LYS 128 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.67 1mbhA8 LYS 128 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1mbhA8 LYS 128 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1mbhA8 LYS 128 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1mbhA8 GLN 129 H 0.05 0.16 -0.27 -0.55 8.47 7.87 1mbhA8 GLN 129 HA 0.17 0.07 0.37 -0.75 4.36 4.21 1mbhA8 GLN 129 HB2 0.14 0.10 0.06 -0.04 2.15 2.41 1mbhA8 GLN 129 HB3 0.42 0.01 -0.04 -0.04 2.02 2.37 1mbhA8 GLN 129 HG2 0.07 -0.13 0.12 -0.04 2.40 2.43 1mbhA8 GLN 129 HG3 0.05 0.07 0.16 -0.04 2.39 2.63 1mbhA8 GLN 129 HE21 0.60 -0.03 0.02 -0.04 6.97 7.52 1mbhA8 GLN 129 HE22 0.46 -0.00 0.02 -0.04 7.69 8.13 1mbhA8 CYS 130 H 0.11 0.40 -0.17 -0.55 8.50 8.30 1mbhA8 CYS 130 HA 0.16 0.03 0.29 -0.75 4.58 4.30 1mbhA8 CYS 130 HB2 0.13 0.01 0.02 -0.04 2.97 3.09 1mbhA8 CYS 130 HB3 0.28 0.01 -0.06 -0.04 2.97 3.15 1mbhA8 ARG 131 H -0.52 0.56 -0.23 -0.55 8.46 7.72 1mbhA8 ARG 131 HA -2.02 -0.01 0.38 -0.75 4.34 1.93 1mbhA8 ARG 131 HB2 -0.87 -0.01 0.11 -0.04 1.90 1.10 1mbhA8 ARG 131 HB3 -0.36 0.07 0.15 -0.04 1.80 1.62 1mbhA8 ARG 131 HG2 -0.29 0.01 -0.12 -0.04 1.67 1.23 1mbhA8 ARG 131 HG3 -0.30 -0.07 0.02 -0.04 1.67 1.27 1mbhA8 ARG 131 HD2 -0.10 -0.05 -0.03 -0.04 3.22 2.99 1mbhA8 ARG 131 HD3 -0.16 0.04 -0.06 -0.04 3.22 3.01 1mbhA8 GLU 132 H -0.21 0.65 -0.07 -0.55 8.60 8.42 1mbhA8 GLU 132 HA -0.10 0.02 0.30 -0.75 4.29 3.75 1mbhA8 GLU 132 HB2 -0.05 0.02 0.12 -0.04 2.09 2.14 1mbhA8 GLU 132 HB3 -0.02 0.04 0.16 -0.04 1.99 2.12 1mbhA8 GLU 132 HG2 -0.06 -0.01 -0.24 -0.04 2.34 1.99 1mbhA8 GLU 132 HG3 -0.06 -0.01 -0.03 -0.04 2.34 2.20 1mbhA8 ARG 133 H -0.17 0.67 -0.07 -0.55 8.46 8.34 1mbhA8 ARG 133 HA -0.19 -0.05 0.31 -0.75 4.34 3.66 1mbhA8 ARG 133 HB2 -0.99 0.00 0.08 -0.04 1.90 0.95 1mbhA8 ARG 133 HB3 -0.56 0.09 0.05 -0.04 1.80 1.34 1mbhA8 ARG 133 HG2 -1.98 -0.07 -0.04 -0.04 1.67 -0.45 1mbhA8 ARG 133 HG3 -0.52 0.03 -0.08 -0.04 1.67 1.06 1mbhA8 ARG 133 HD2 -0.57 0.01 0.09 -0.04 3.22 2.71 1mbhA8 ARG 133 HD3 -2.34 -0.01 0.02 -0.04 3.22 0.85 1mbhA8 TRP 134 H -0.10 0.35 -0.47 -0.55 7.97 7.21 1mbhA8 TRP 134 HA -0.13 0.17 0.58 -0.75 4.62 4.48 1mbhA8 TRP 134 HB2 -0.18 0.03 0.08 -0.04 3.23 3.13 1mbhA8 TRP 134 HB3 -0.17 -0.02 0.11 -0.04 3.23 3.11 1mbhA8 TRP 134 HD1 0.00 -0.05 -0.09 -0.04 7.22 7.04 1mbhA8 TRP 134 HE1 0.03 -0.03 -0.07 -0.04 10.20 10.10 1mbhA8 TRP 134 HE3 -0.02 -0.04 -0.11 -0.04 7.59 7.38 1mbhA8 TRP 134 HZ2 0.03 -0.06 -0.08 -0.04 7.44 7.28 1mbhA8 TRP 134 HZ3 0.02 -0.07 -0.09 -0.04 7.13 6.95 1mbhA8 TRP 134 HH2 0.03 -0.07 -0.03 -0.04 7.19 7.08 1mbhA8 HIS 135 H 0.10 0.72 0.13 -0.55 8.41 8.82 1mbhA8 HIS 135 HA -0.01 0.07 0.38 -0.75 4.63 4.31 1mbhA8 HIS 135 HB2 -0.05 0.09 0.09 -0.04 3.26 3.34 1mbhA8 HIS 135 HB3 0.00 -0.05 0.20 -0.04 3.20 3.31 1mbhA8 HIS 135 HD2 0.05 0.07 0.13 -0.04 6.97 7.18 1mbhA8 HIS 135 HE1 0.27 -0.02 0.00 -0.04 7.75 7.96 1mbhA8 ASN 136 H -0.21 0.21 -1.06 -0.55 8.53 6.92 1mbhA8 ASN 136 HA -0.19 0.07 0.72 -0.75 4.76 4.60 1mbhA8 ASN 136 HB2 -0.55 0.10 -0.00 -0.04 2.88 2.39 1mbhA8 ASN 136 HB3 -0.59 -0.10 -0.05 -0.04 2.79 2.01 1mbhA8 ASN 136 HD21 -0.13 0.42 -0.20 -0.04 7.03 7.08 1mbhA8 ASN 136 HD22 -0.09 -0.13 -0.13 -0.04 7.74 7.36 1mbhA8 HIS 137 H -0.41 0.22 -0.01 -0.55 8.41 7.66 1mbhA8 HIS 137 HA -0.15 0.07 0.54 -0.75 4.63 4.34 1mbhA8 HIS 137 HB2 -0.24 0.20 0.28 -0.04 3.26 3.46 1mbhA8 HIS 137 HB3 -0.16 -0.10 0.21 -0.04 3.20 3.10 1mbhA8 HIS 137 HD2 -0.28 0.12 0.13 -0.04 6.97 6.90 1mbhA8 HIS 137 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.58 1mbhA8 LEU 138 H -0.09 0.01 0.16 -0.55 8.37 7.90 1mbhA8 LEU 138 HA -0.23 -0.04 0.36 -0.75 4.35 3.69 1mbhA8 LEU 138 HB2 -0.27 -0.02 0.02 -0.04 1.64 1.34 1mbhA8 LEU 138 HB3 -0.15 -0.03 0.13 -0.04 1.64 1.55 1mbhA8 LEU 138 HG -0.33 0.11 0.15 -0.04 1.64 1.53 1mbhA8 LEU 138 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.75 1mbhA8 LEU 138 HD23 -0.11 -0.02 0.07 -0.04 0.89 0.79 1mbhA8 ASN 139 H -0.34 0.04 0.04 -0.55 8.53 7.72 1mbhA8 ASN 139 HA -1.13 0.04 0.47 -0.75 4.76 3.38 1mbhA8 ASN 139 HB2 -0.69 0.37 -0.12 -0.04 2.88 2.40 1mbhA8 ASN 139 HB3 -0.32 -0.02 0.07 -0.04 2.79 2.48 1mbhA8 ASN 139 HD21 -0.65 0.01 -0.03 -0.04 7.03 6.31 1mbhA8 ASN 139 HD22 0.14 -0.07 -0.12 -0.04 7.74 7.65 1mbhA8 PRO 140 HA -0.06 0.13 0.49 -0.51 4.44 4.49 1mbhA8 PRO 140 HB2 0.03 0.01 0.08 -0.04 2.28 2.36 1mbhA8 PRO 140 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1mbhA8 PRO 140 HG2 0.12 0.01 0.08 -0.04 2.03 2.21 1mbhA8 PRO 140 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 1mbhA8 PRO 140 HD2 -0.25 0.17 0.02 -0.04 3.68 3.59 1mbhA8 PRO 140 HD3 -0.34 0.03 -0.02 -0.04 3.65 3.28 1mbhA8 GLU 141 H 0.14 0.10 -0.02 -0.55 8.60 8.26 1mbhA8 GLU 141 HA 0.13 0.06 0.13 -0.75 4.29 3.85 1mbhA8 GLU 141 HB2 0.12 0.17 -0.26 -0.04 2.09 2.08 1mbhA8 GLU 141 HB3 0.13 0.02 -0.00 -0.04 1.99 2.10 1mbhA8 GLU 141 HG2 0.39 0.01 -0.09 -0.04 2.34 2.62 1mbhA8 GLU 141 HG3 0.41 -0.06 -0.33 -0.04 2.34 2.32