============================================================================= 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 16.921 -9.431 -11.666 -99.200 -91.000 TRP6 6 1.020 19.129 -8.596 -12.045 -99.200 -91.000 TYR 21 0.840 34.490 -5.115 -14.363 -99.200 -91.000 TRP 26 1.040 27.860 -9.772 -5.379 -99.200 -91.000 TRP6 26 1.020 27.427 -10.654 -7.560 -99.200 -91.000 HIS 32 0.900 29.871 -1.126 -13.933 -99.200 -91.000 TRP 45 1.040 26.755 -14.747 -11.145 -99.200 -91.000 TRP6 45 1.020 26.259 -14.601 -13.474 -99.200 -91.000 HIS 46 0.900 25.997 -16.261 -5.604 -99.200 -91.000 HIS 48 0.900 16.829 -16.897 -10.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mbhA42 LEU 90 HA 0.01 -0.10 0.17 -0.75 4.35 3.68 1mbhA42 LEU 90 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 1mbhA42 LEU 90 HB3 0.01 0.12 0.02 -0.04 1.64 1.75 1mbhA42 LEU 90 HG 0.01 0.01 0.03 -0.04 1.64 1.64 1mbhA42 LEU 90 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1mbhA42 LEU 90 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1mbhA42 ILE 91 H 0.01 0.02 0.09 -0.55 8.25 7.82 1mbhA42 ILE 91 HA -0.01 0.03 0.50 -0.75 4.18 3.95 1mbhA42 ILE 91 HB 0.04 0.05 0.05 -0.04 1.89 1.99 1mbhA42 ILE 91 HG12 0.02 -0.03 0.08 -0.04 1.49 1.53 1mbhA42 ILE 91 HG13 0.04 -0.03 0.03 -0.04 1.21 1.21 1mbhA42 ILE 91 HG23 -0.00 0.02 0.02 -0.04 0.93 0.93 1mbhA42 ILE 91 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1mbhA42 LYS 92 H -0.03 0.00 0.13 -0.55 8.42 7.98 1mbhA42 LYS 92 HA -0.00 0.14 0.45 -0.75 4.32 4.15 1mbhA42 LYS 92 HB2 -0.02 -0.14 0.21 -0.04 1.87 1.89 1mbhA42 LYS 92 HB3 -0.03 0.04 0.14 -0.04 1.79 1.90 1mbhA42 LYS 92 HG2 -0.07 -0.04 0.10 -0.04 1.46 1.40 1mbhA42 LYS 92 HG3 -0.05 0.24 -0.08 -0.04 1.46 1.53 1mbhA42 LYS 92 HD2 -0.11 -0.04 -0.01 -0.04 1.69 1.49 1mbhA42 LYS 92 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.58 1mbhA42 LYS 92 HE2 -0.04 0.02 0.05 -0.04 2.99 2.97 1mbhA42 LYS 92 HE3 -0.07 0.02 0.04 -0.04 2.99 2.93 1mbhA42 GLY 93 H 0.00 0.03 0.11 -0.55 8.43 8.03 1mbhA42 GLY 93 HA2 0.03 0.11 0.35 -0.51 4.01 3.99 1mbhA42 GLY 93 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 1mbhA42 PRO 94 HA 0.21 0.07 0.40 -0.51 4.44 4.60 1mbhA42 PRO 94 HB2 0.03 -0.01 0.19 -0.04 2.28 2.45 1mbhA42 PRO 94 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 1mbhA42 PRO 94 HG2 0.03 0.02 0.11 -0.04 2.03 2.14 1mbhA42 PRO 94 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1mbhA42 PRO 94 HD2 0.04 0.08 0.16 -0.04 3.68 3.92 1mbhA42 PRO 94 HD3 0.04 0.15 0.19 -0.04 3.65 3.99 1mbhA42 TRP 95 H 0.19 0.49 0.26 -0.55 7.97 8.37 1mbhA42 TRP 95 HA 0.01 -0.00 0.28 -0.75 4.62 4.16 1mbhA42 TRP 95 HB2 -0.02 0.19 -0.33 -0.04 3.23 3.03 1mbhA42 TRP 95 HB3 0.01 -0.11 0.11 -0.04 3.23 3.21 1mbhA42 TRP 95 HD1 0.02 -0.02 -0.09 -0.04 7.22 7.09 1mbhA42 TRP 95 HE1 0.03 -0.02 -0.02 -0.04 10.20 10.15 1mbhA42 TRP 95 HE3 0.06 -0.10 -0.22 -0.04 7.59 7.28 1mbhA42 TRP 95 HZ2 0.01 -0.12 -0.38 -0.04 7.44 6.91 1mbhA42 TRP 95 HZ3 0.08 0.13 -0.12 -0.04 7.13 7.18 1mbhA42 TRP 95 HH2 0.05 -0.02 -0.12 -0.04 7.19 7.06 1mbhA42 THR 96 H 0.29 0.11 0.18 -0.55 8.28 8.32 1mbhA42 THR 96 HA 0.09 0.30 0.80 -0.75 4.39 4.83 1mbhA42 THR 96 HB 0.05 0.06 0.14 -0.04 4.32 4.52 1mbhA42 THR 96 HG23 0.00 0.08 -0.21 -0.04 1.22 1.05 1mbhA42 LYS 97 H 0.07 0.27 0.16 -0.55 8.42 8.36 1mbhA42 LYS 97 HA 0.09 0.13 0.42 -0.75 4.32 4.20 1mbhA42 LYS 97 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 1mbhA42 LYS 97 HB3 0.05 0.02 0.06 -0.04 1.79 1.88 1mbhA42 LYS 97 HG2 0.04 0.05 0.02 -0.04 1.46 1.52 1mbhA42 LYS 97 HG3 0.05 -0.05 0.12 -0.04 1.46 1.55 1mbhA42 LYS 97 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1mbhA42 LYS 97 HD3 0.02 0.04 0.02 -0.04 1.68 1.73 1mbhA42 LYS 97 HE2 0.01 0.06 -0.00 -0.04 2.99 3.02 1mbhA42 LYS 97 HE3 0.05 -0.07 0.05 -0.04 2.99 2.98 1mbhA42 GLU 98 H 0.07 0.06 -0.24 -0.55 8.60 7.95 1mbhA42 GLU 98 HA 0.07 0.16 0.52 -0.75 4.29 4.28 1mbhA42 GLU 98 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 1mbhA42 GLU 98 HB3 0.05 -0.04 0.07 -0.04 1.99 2.02 1mbhA42 GLU 98 HG2 0.05 0.01 -0.18 -0.04 2.34 2.18 1mbhA42 GLU 98 HG3 0.04 0.03 0.02 -0.04 2.34 2.40 1mbhA42 GLU 99 H 0.11 0.01 -0.14 -0.55 8.60 8.04 1mbhA42 GLU 99 HA 0.14 0.12 0.39 -0.75 4.29 4.18 1mbhA42 GLU 99 HB2 0.03 -0.03 0.13 -0.04 2.09 2.19 1mbhA42 GLU 99 HB3 0.37 -0.02 0.12 -0.04 1.99 2.41 1mbhA42 GLU 99 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 1mbhA42 GLU 99 HG3 -0.10 0.06 0.03 -0.04 2.34 2.29 1mbhA42 ASP 100 H 0.26 0.52 -0.23 -0.55 8.40 8.41 1mbhA42 ASP 100 HA 0.25 0.05 0.43 -0.75 4.63 4.61 1mbhA42 ASP 100 HB2 0.13 0.05 0.16 -0.04 2.71 3.00 1mbhA42 ASP 100 HB3 0.10 -0.00 0.01 -0.04 2.70 2.77 1mbhA42 GLN 101 H 0.13 0.55 -0.11 -0.55 8.47 8.50 1mbhA42 GLN 101 HA 0.11 -0.01 0.39 -0.75 4.36 4.09 1mbhA42 GLN 101 HB2 0.07 0.05 0.19 -0.04 2.15 2.43 1mbhA42 GLN 101 HB3 0.08 0.08 0.21 -0.04 2.02 2.35 1mbhA42 GLN 101 HG2 0.04 -0.01 0.01 -0.04 2.40 2.40 1mbhA42 GLN 101 HG3 0.05 0.00 -0.17 -0.04 2.39 2.23 1mbhA42 GLN 101 HE21 0.06 -0.10 0.16 -0.04 6.97 7.05 1mbhA42 GLN 101 HE22 0.06 0.02 0.01 -0.04 7.69 7.75 1mbhA42 ARG 102 H 0.13 0.52 -0.34 -0.55 8.46 8.21 1mbhA42 ARG 102 HA 0.07 0.02 0.37 -0.75 4.34 4.04 1mbhA42 ARG 102 HB2 0.10 0.07 0.11 -0.04 1.90 2.14 1mbhA42 ARG 102 HB3 0.17 0.12 0.12 -0.04 1.80 2.16 1mbhA42 ARG 102 HG2 0.11 -0.02 -0.14 -0.04 1.67 1.58 1mbhA42 ARG 102 HG3 0.06 -0.03 0.03 -0.04 1.67 1.69 1mbhA42 ARG 102 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.18 1mbhA42 ARG 102 HD3 0.08 -0.04 -0.03 -0.04 3.22 3.20 1mbhA42 VAL 103 H 0.21 0.46 -0.12 -0.55 8.24 8.24 1mbhA42 VAL 103 HA 0.06 0.01 0.41 -0.75 4.13 3.86 1mbhA42 VAL 103 HB 0.18 0.11 0.18 -0.04 2.12 2.55 1mbhA42 VAL 103 HG13 -0.18 -0.00 -0.13 -0.04 0.97 0.62 1mbhA42 VAL 103 HG23 0.38 0.02 0.02 -0.04 0.95 1.33 1mbhA42 ILE 104 H 0.14 0.68 -0.05 -0.55 8.25 8.48 1mbhA42 ILE 104 HA 0.11 -0.02 0.36 -0.75 4.18 3.87 1mbhA42 ILE 104 HB 0.15 0.10 0.17 -0.04 1.89 2.27 1mbhA42 ILE 104 HG12 0.53 -0.06 0.05 -0.04 1.49 1.96 1mbhA42 ILE 104 HG13 0.42 0.10 0.04 -0.04 1.21 1.74 1mbhA42 ILE 104 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.95 1mbhA42 ILE 104 HD13 0.14 -0.03 -0.08 -0.04 0.88 0.87 1mbhA42 GLU 105 H 0.04 0.63 -0.22 -0.55 8.60 8.50 1mbhA42 GLU 105 HA -0.01 0.01 0.43 -0.75 4.29 3.97 1mbhA42 GLU 105 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1mbhA42 GLU 105 HB3 0.00 0.14 0.19 -0.04 1.99 2.28 1mbhA42 GLU 105 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.20 1mbhA42 GLU 105 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.22 1mbhA42 LEU 106 H -0.03 0.61 -0.00 -0.55 8.37 8.41 1mbhA42 LEU 106 HA -0.14 -0.01 0.38 -0.75 4.35 3.83 1mbhA42 LEU 106 HB2 0.03 0.08 0.19 -0.04 1.64 1.89 1mbhA42 LEU 106 HB3 0.18 -0.07 0.03 -0.04 1.64 1.74 1mbhA42 LEU 106 HG 0.03 0.15 0.12 -0.04 1.64 1.89 1mbhA42 LEU 106 HD13 0.22 -0.03 -0.08 -0.04 0.93 0.99 1mbhA42 LEU 106 HD23 0.05 -0.02 0.00 -0.04 0.89 0.89 1mbhA42 VAL 107 H -0.22 0.67 -0.23 -0.55 8.24 7.91 1mbhA42 VAL 107 HA -0.20 0.03 0.41 -0.75 4.13 3.63 1mbhA42 VAL 107 HB -0.52 0.10 0.07 -0.04 2.12 1.74 1mbhA42 VAL 107 HG13 -0.12 -0.03 -0.21 -0.04 0.97 0.57 1mbhA42 VAL 107 HG23 -1.14 0.01 -0.07 -0.04 0.95 -0.29 1mbhA42 GLN 108 H -0.08 0.42 -0.17 -0.55 8.47 8.09 1mbhA42 GLN 108 HA -0.00 -0.01 0.37 -0.75 4.36 3.97 1mbhA42 GLN 108 HB2 -0.01 0.15 0.24 -0.04 2.15 2.49 1mbhA42 GLN 108 HB3 -0.03 -0.01 -0.02 -0.04 2.02 1.91 1mbhA42 GLN 108 HG2 0.03 -0.07 0.02 -0.04 2.40 2.34 1mbhA42 GLN 108 HG3 0.01 -0.01 0.05 -0.04 2.39 2.41 1mbhA42 GLN 108 HE21 0.09 0.44 0.12 -0.04 6.97 7.58 1mbhA42 GLN 108 HE22 0.24 -0.14 -0.01 -0.04 7.69 7.74 1mbhA42 LYS 109 H -0.16 0.39 -0.33 -0.55 8.42 7.77 1mbhA42 LYS 109 HA -0.19 -0.01 0.42 -0.75 4.32 3.79 1mbhA42 LYS 109 HB2 -0.29 -0.00 0.05 -0.04 1.87 1.59 1mbhA42 LYS 109 HB3 -0.64 0.06 0.20 -0.04 1.79 1.37 1mbhA42 LYS 109 HG2 -0.80 0.02 -0.19 -0.04 1.46 0.45 1mbhA42 LYS 109 HG3 -0.31 -0.04 0.01 -0.04 1.46 1.07 1mbhA42 LYS 109 HD2 -0.33 -0.03 -0.03 -0.04 1.69 1.25 1mbhA42 LYS 109 HD3 -0.94 -0.01 -0.01 -0.04 1.68 0.67 1mbhA42 LYS 109 HE2 -0.30 0.01 -0.04 -0.04 2.99 2.61 1mbhA42 LYS 109 HE3 -0.18 -0.02 -0.02 -0.04 2.99 2.72 1mbhA42 TYR 110 H -0.23 0.56 0.06 -0.55 8.29 8.14 1mbhA42 TYR 110 HA -0.04 0.06 0.71 -0.75 4.56 4.53 1mbhA42 TYR 110 HB2 -0.10 0.03 0.22 -0.04 3.06 3.17 1mbhA42 TYR 110 HB3 -0.07 -0.05 0.03 -0.04 2.98 2.85 1mbhA42 TYR 110 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.13 1mbhA42 TYR 110 HE2 0.08 -0.03 -0.04 -0.04 6.85 6.82 1mbhA42 GLY 111 H 0.02 0.09 0.24 -0.55 8.43 8.23 1mbhA42 GLY 111 HA2 -0.04 0.13 0.35 -0.51 4.01 3.95 1mbhA42 GLY 111 HA3 -0.03 0.08 0.65 -0.51 4.01 4.20 1mbhA42 PRO 112 HA -0.40 0.04 0.41 -0.51 4.44 3.97 1mbhA42 PRO 112 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.22 1mbhA42 PRO 112 HB3 0.15 0.04 0.11 -0.04 2.02 2.29 1mbhA42 PRO 112 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 1mbhA42 PRO 112 HG3 0.12 0.07 0.06 -0.04 2.03 2.24 1mbhA42 PRO 112 HD2 -0.02 0.13 0.20 -0.04 3.68 3.95 1mbhA42 PRO 112 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 1mbhA42 LYS 113 H -0.78 0.06 0.11 -0.55 8.42 7.25 1mbhA42 LYS 113 HA -0.77 -0.06 0.31 -0.75 4.32 3.05 1mbhA42 LYS 113 HB2 -0.21 0.31 0.09 -0.04 1.87 2.02 1mbhA42 LYS 113 HB3 -0.19 -0.18 0.17 -0.04 1.79 1.55 1mbhA42 LYS 113 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.33 1mbhA42 LYS 113 HG3 -0.09 0.00 -0.47 -0.04 1.46 0.87 1mbhA42 LYS 113 HD2 -0.05 0.07 -0.08 -0.04 1.69 1.59 1mbhA42 LYS 113 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 1mbhA42 LYS 113 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.95 1mbhA42 LYS 113 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 1mbhA42 ARG 114 H -0.28 0.12 0.14 -0.55 8.46 7.89 1mbhA42 ARG 114 HA -0.14 -0.03 0.38 -0.75 4.34 3.80 1mbhA42 ARG 114 HB2 -0.26 0.33 0.03 -0.04 1.90 1.96 1mbhA42 ARG 114 HB3 -0.18 -0.11 0.19 -0.04 1.80 1.66 1mbhA42 ARG 114 HG2 -0.13 -0.05 0.04 -0.04 1.67 1.50 1mbhA42 ARG 114 HG3 -0.18 0.03 -0.19 -0.04 1.67 1.30 1mbhA42 ARG 114 HD2 -0.13 -0.06 -0.01 -0.04 3.22 2.98 1mbhA42 ARG 114 HD3 -0.10 0.04 -0.05 -0.04 3.22 3.06 1mbhA42 TRP 115 H -0.13 0.12 -0.09 -0.55 7.97 7.32 1mbhA42 TRP 115 HA -0.02 0.19 0.25 -0.75 4.62 4.29 1mbhA42 TRP 115 HB2 0.01 -0.02 0.05 -0.04 3.23 3.23 1mbhA42 TRP 115 HB3 0.03 -0.04 0.08 -0.04 3.23 3.25 1mbhA42 TRP 115 HD1 0.02 -0.01 0.01 -0.04 7.22 7.19 1mbhA42 TRP 115 HE1 0.07 0.07 0.00 -0.04 10.20 10.30 1mbhA42 TRP 115 HE3 -0.00 -0.10 -0.11 -0.04 7.59 7.34 1mbhA42 TRP 115 HZ2 0.43 0.10 0.00 -0.04 7.44 7.93 1mbhA42 TRP 115 HZ3 -0.22 0.01 -0.12 -0.04 7.13 6.77 1mbhA42 TRP 115 HH2 -0.21 0.07 -0.03 -0.04 7.19 6.99 1mbhA42 SER 116 H 0.06 0.04 -0.46 -0.55 8.46 7.54 1mbhA42 SER 116 HA 0.04 0.06 0.41 -0.75 4.49 4.25 1mbhA42 SER 116 HB2 -0.02 0.09 -0.03 -0.04 3.95 3.95 1mbhA42 SER 116 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 1mbhA42 VAL 117 H -0.10 0.21 -0.16 -0.55 8.24 7.64 1mbhA42 VAL 117 HA -0.24 0.07 0.37 -0.75 4.13 3.57 1mbhA42 VAL 117 HB -0.23 0.21 0.17 -0.04 2.12 2.22 1mbhA42 VAL 117 HG13 -0.39 0.01 -0.10 -0.04 0.97 0.45 1mbhA42 VAL 117 HG23 -0.20 -0.02 0.05 -0.04 0.95 0.74 1mbhA42 ILE 118 H -0.05 0.33 -0.14 -0.55 8.25 7.85 1mbhA42 ILE 118 HA 0.11 0.08 0.34 -0.75 4.18 3.97 1mbhA42 ILE 118 HB 0.29 -0.03 0.05 -0.04 1.89 2.15 1mbhA42 ILE 118 HG12 0.11 -0.02 -0.07 -0.04 1.49 1.46 1mbhA42 ILE 118 HG13 0.02 0.01 -0.02 -0.04 1.21 1.18 1mbhA42 ILE 118 HG23 0.26 -0.01 -0.14 -0.04 0.93 1.01 1mbhA42 ILE 118 HD13 -0.22 0.04 -0.12 -0.04 0.88 0.55 1mbhA42 ALA 119 H 0.07 0.53 -0.33 -0.55 8.40 8.13 1mbhA42 ALA 119 HA 0.08 -0.01 0.26 -0.75 4.34 3.92 1mbhA42 ALA 119 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1mbhA42 LYS 120 H -0.16 0.47 -0.32 -0.55 8.42 7.86 1mbhA42 LYS 120 HA -0.05 -0.02 0.31 -0.75 4.32 3.81 1mbhA42 LYS 120 HB2 -0.42 0.22 0.13 -0.04 1.87 1.76 1mbhA42 LYS 120 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.64 1mbhA42 LYS 120 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.33 1mbhA42 LYS 120 HG3 -0.12 -0.04 -0.03 -0.04 1.46 1.22 1mbhA42 LYS 120 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 1mbhA42 LYS 120 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 1mbhA42 LYS 120 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1mbhA42 LYS 120 HE3 -0.01 0.04 0.06 -0.04 2.99 3.04 1mbhA42 HIS 121 H -0.22 0.29 -0.61 -0.55 8.41 7.33 1mbhA42 HIS 121 HA 0.04 0.09 0.68 -0.75 4.63 4.69 1mbhA42 HIS 121 HB2 0.09 0.10 0.09 -0.04 3.26 3.50 1mbhA42 HIS 121 HB3 0.07 -0.07 0.05 -0.04 3.20 3.21 1mbhA42 HIS 121 HD2 0.21 -0.07 -0.07 -0.04 6.97 6.99 1mbhA42 HIS 121 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.63 1mbhA42 LEU 122 H 0.10 0.47 -0.02 -0.55 8.37 8.37 1mbhA42 LEU 122 HA 0.06 0.07 0.60 -0.75 4.35 4.33 1mbhA42 LEU 122 HB2 0.12 0.06 0.08 -0.04 1.64 1.86 1mbhA42 LEU 122 HB3 0.02 -0.15 0.12 -0.04 1.64 1.59 1mbhA42 LEU 122 HG 0.30 -0.06 -0.05 -0.04 1.64 1.79 1mbhA42 LEU 122 HD13 0.06 0.02 0.00 -0.04 0.93 0.97 1mbhA42 LEU 122 HD23 0.18 0.05 -0.19 -0.04 0.89 0.89 1mbhA42 LYS 123 H 0.03 0.48 -0.29 -0.55 8.42 8.09 1mbhA42 LYS 123 HA -0.00 0.06 0.35 -0.75 4.32 3.97 1mbhA42 LYS 123 HB2 0.00 -0.04 0.17 -0.04 1.87 1.96 1mbhA42 LYS 123 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.75 1mbhA42 LYS 123 HG2 0.03 0.07 -0.02 -0.04 1.46 1.50 1mbhA42 LYS 123 HG3 0.05 0.15 -0.02 -0.04 1.46 1.60 1mbhA42 LYS 123 HD2 0.02 -0.06 0.06 -0.04 1.69 1.67 1mbhA42 LYS 123 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 1mbhA42 LYS 123 HE2 0.06 0.02 0.10 -0.04 2.99 3.13 1mbhA42 LYS 123 HE3 0.04 -0.08 0.05 -0.04 2.99 2.95 1mbhA42 GLY 124 H -0.03 0.26 0.27 -0.55 8.43 8.39 1mbhA42 GLY 124 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.79 1mbhA42 GLY 124 HA3 -0.09 0.13 0.74 -0.51 4.01 4.28 1mbhA42 ARG 125 H -0.07 0.63 0.12 -0.55 8.46 8.59 1mbhA42 ARG 125 HA -0.09 0.11 0.78 -0.75 4.34 4.39 1mbhA42 ARG 125 HB2 -0.02 0.17 0.08 -0.04 1.90 2.08 1mbhA42 ARG 125 HB3 0.01 -0.17 0.14 -0.04 1.80 1.74 1mbhA42 ARG 125 HG2 -0.33 0.00 -0.20 -0.04 1.67 1.11 1mbhA42 ARG 125 HG3 -0.60 -0.00 -0.06 -0.04 1.67 0.97 1mbhA42 ARG 125 HD2 -0.26 -0.09 0.00 -0.04 3.22 2.83 1mbhA42 ARG 125 HD3 -0.29 0.08 -0.05 -0.04 3.22 2.92 1mbhA42 ILE 126 H 0.02 0.07 0.24 -0.55 8.25 8.03 1mbhA42 ILE 126 HA 0.03 0.29 0.76 -0.75 4.18 4.50 1mbhA42 ILE 126 HB 0.01 -0.08 0.15 -0.04 1.89 1.93 1mbhA42 ILE 126 HG12 0.02 -0.35 0.04 -0.04 1.49 1.15 1mbhA42 ILE 126 HG13 0.01 0.07 0.01 -0.04 1.21 1.26 1mbhA42 ILE 126 HG23 0.00 0.06 -0.17 -0.04 0.93 0.78 1mbhA42 ILE 126 HD13 -0.00 0.04 -0.01 -0.04 0.88 0.87 1mbhA42 GLY 127 H 0.04 0.25 0.11 -0.55 8.43 8.29 1mbhA42 GLY 127 HA2 0.09 0.10 0.31 -0.51 4.01 4.00 1mbhA42 GLY 127 HA3 0.07 0.08 0.27 -0.51 4.01 3.92 1mbhA42 LYS 128 H -0.01 0.07 -0.31 -0.55 8.42 7.62 1mbhA42 LYS 128 HA -0.09 0.11 0.36 -0.75 4.32 3.95 1mbhA42 LYS 128 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 1mbhA42 LYS 128 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1mbhA42 LYS 128 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 1mbhA42 LYS 128 HG3 -0.03 0.03 0.01 -0.04 1.46 1.44 1mbhA42 LYS 128 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.62 1mbhA42 LYS 128 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 1mbhA42 LYS 128 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 1mbhA42 LYS 128 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1mbhA42 GLN 129 H 0.04 0.08 -0.10 -0.55 8.47 7.94 1mbhA42 GLN 129 HA 0.17 0.09 0.42 -0.75 4.36 4.28 1mbhA42 GLN 129 HB2 0.19 -0.04 0.18 -0.04 2.15 2.43 1mbhA42 GLN 129 HB3 0.52 0.05 0.04 -0.04 2.02 2.59 1mbhA42 GLN 129 HG2 0.06 -0.09 0.11 -0.04 2.40 2.44 1mbhA42 GLN 129 HG3 0.05 0.09 0.07 -0.04 2.39 2.56 1mbhA42 GLN 129 HE21 0.39 0.01 0.02 -0.04 6.97 7.35 1mbhA42 GLN 129 HE22 0.19 0.05 -0.02 -0.04 7.69 7.87 1mbhA42 CYS 130 H 0.06 0.50 -0.10 -0.55 8.50 8.41 1mbhA42 CYS 130 HA 0.19 0.04 0.30 -0.75 4.58 4.36 1mbhA42 CYS 130 HB2 -0.10 -0.00 0.06 -0.04 2.97 2.88 1mbhA42 CYS 130 HB3 0.19 0.02 -0.06 -0.04 2.97 3.07 1mbhA42 ARG 131 H -0.67 0.54 -0.23 -0.55 8.46 7.55 1mbhA42 ARG 131 HA -1.50 0.04 0.35 -0.75 4.34 2.48 1mbhA42 ARG 131 HB2 -1.17 -0.03 0.11 -0.04 1.90 0.76 1mbhA42 ARG 131 HB3 -0.41 0.07 0.14 -0.04 1.80 1.56 1mbhA42 ARG 131 HG2 -0.18 0.01 -0.02 -0.04 1.67 1.44 1mbhA42 ARG 131 HG3 -0.19 -0.07 -0.02 -0.04 1.67 1.35 1mbhA42 ARG 131 HD2 -0.18 -0.04 -0.09 -0.04 3.22 2.87 1mbhA42 ARG 131 HD3 -0.16 0.05 -0.56 -0.04 3.22 2.51 1mbhA42 GLU 132 H -0.20 0.59 -0.05 -0.55 8.60 8.39 1mbhA42 GLU 132 HA -0.08 0.05 0.28 -0.75 4.29 3.79 1mbhA42 GLU 132 HB2 -0.04 0.05 0.11 -0.04 2.09 2.17 1mbhA42 GLU 132 HB3 0.01 -0.00 0.20 -0.04 1.99 2.16 1mbhA42 GLU 132 HG2 -0.04 -0.02 -0.26 -0.04 2.34 1.98 1mbhA42 GLU 132 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.24 1mbhA42 ARG 133 H -0.16 0.71 -0.09 -0.55 8.46 8.37 1mbhA42 ARG 133 HA -0.19 -0.04 0.34 -0.75 4.34 3.70 1mbhA42 ARG 133 HB2 -1.30 0.00 0.08 -0.04 1.90 0.64 1mbhA42 ARG 133 HB3 -0.68 0.12 0.01 -0.04 1.80 1.21 1mbhA42 ARG 133 HG2 -2.01 -0.04 -0.04 -0.04 1.67 -0.47 1mbhA42 ARG 133 HG3 -0.49 -0.03 -0.00 -0.04 1.67 1.11 1mbhA42 ARG 133 HD2 -0.39 -0.03 0.08 -0.04 3.22 2.84 1mbhA42 ARG 133 HD3 -1.61 0.00 -0.03 -0.04 3.22 1.54 1mbhA42 TRP 134 H -0.01 0.36 -0.75 -0.55 7.97 7.03 1mbhA42 TRP 134 HA -0.11 0.00 0.68 -0.75 4.62 4.44 1mbhA42 TRP 134 HB2 -0.01 0.05 0.04 -0.04 3.23 3.27 1mbhA42 TRP 134 HB3 0.13 0.03 0.10 -0.04 3.23 3.45 1mbhA42 TRP 134 HD1 0.20 -0.01 0.07 -0.04 7.22 7.44 1mbhA42 TRP 134 HE1 0.04 0.03 -0.04 -0.04 10.20 10.19 1mbhA42 TRP 134 HE3 -0.03 0.02 -0.12 -0.04 7.59 7.42 1mbhA42 TRP 134 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.40 1mbhA42 TRP 134 HZ3 0.01 -0.02 -0.03 -0.04 7.13 7.05 1mbhA42 TRP 134 HH2 0.02 0.00 0.05 -0.04 7.19 7.22 1mbhA42 HIS 135 H -0.07 0.45 -0.26 -0.55 8.41 7.98 1mbhA42 HIS 135 HA -0.11 0.16 0.54 -0.75 4.63 4.47 1mbhA42 HIS 135 HB2 -0.06 0.04 -0.10 -0.04 3.26 3.09 1mbhA42 HIS 135 HB3 -0.04 -0.07 0.16 -0.04 3.20 3.21 1mbhA42 HIS 135 HD2 0.04 -0.02 0.05 -0.04 6.97 7.00 1mbhA42 HIS 135 HE1 0.65 -0.15 0.01 -0.04 7.75 8.22 1mbhA42 ASN 136 H -0.28 0.00 -0.11 -0.55 8.53 7.60 1mbhA42 ASN 136 HA -0.21 0.18 0.83 -0.75 4.76 4.81 1mbhA42 ASN 136 HB2 -0.91 -0.03 0.09 -0.04 2.88 1.99 1mbhA42 ASN 136 HB3 -0.70 -0.02 -0.03 -0.04 2.79 2.01 1mbhA42 ASN 136 HD21 -0.17 0.34 -0.23 -0.04 7.03 6.94 1mbhA42 ASN 136 HD22 -0.10 -0.09 -0.11 -0.04 7.74 7.40 1mbhA42 HIS 137 H -0.71 0.05 0.10 -0.55 8.41 7.31 1mbhA42 HIS 137 HA -0.10 0.18 0.68 -0.75 4.63 4.63 1mbhA42 HIS 137 HB2 -0.13 -0.03 0.09 -0.04 3.26 3.15 1mbhA42 HIS 137 HB3 -0.09 0.02 0.05 -0.04 3.20 3.14 1mbhA42 HIS 137 HD2 -0.23 0.16 0.19 -0.04 6.97 7.04 1mbhA42 HIS 137 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.62 1mbhA42 LEU 138 H -0.06 0.06 0.08 -0.55 8.37 7.91 1mbhA42 LEU 138 HA -0.19 0.18 0.51 -0.75 4.35 4.11 1mbhA42 LEU 138 HB2 -0.29 -0.03 0.15 -0.04 1.64 1.43 1mbhA42 LEU 138 HB3 -0.13 0.00 0.06 -0.04 1.64 1.53 1mbhA42 LEU 138 HG -0.39 0.17 0.16 -0.04 1.64 1.54 1mbhA42 LEU 138 HD13 -0.10 -0.02 0.06 -0.04 0.93 0.83 1mbhA42 LEU 138 HD23 -0.07 -0.02 0.10 -0.04 0.89 0.86 1mbhA42 ASN 139 H -0.98 0.02 0.09 -0.55 8.53 7.10 1mbhA42 ASN 139 HA -2.16 -0.04 0.30 -0.75 4.76 2.10 1mbhA42 ASN 139 HB2 -1.60 -0.09 -0.12 -0.04 2.88 1.03 1mbhA42 ASN 139 HB3 -0.69 0.22 0.01 -0.04 2.79 2.29 1mbhA42 ASN 139 HD21 -0.76 0.32 0.15 -0.04 7.03 6.70 1mbhA42 ASN 139 HD22 -0.25 -0.13 0.03 -0.04 7.74 7.36 1mbhA42 PRO 140 HA -0.14 0.19 0.45 -0.51 4.44 4.43 1mbhA42 PRO 140 HB2 -0.02 0.01 0.04 -0.04 2.28 2.26 1mbhA42 PRO 140 HB3 -0.08 0.06 0.04 -0.04 2.02 2.00 1mbhA42 PRO 140 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1mbhA42 PRO 140 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 1mbhA42 PRO 140 HD2 -0.28 0.12 0.14 -0.04 3.68 3.63 1mbhA42 PRO 140 HD3 -0.44 -0.04 0.13 -0.04 3.65 3.25 1mbhA42 GLU 141 H 0.06 0.08 -0.02 -0.55 8.60 8.17 1mbhA42 GLU 141 HA 0.10 0.04 0.14 -0.75 4.29 3.82 1mbhA42 GLU 141 HB2 0.09 0.18 -0.26 -0.04 2.09 2.06 1mbhA42 GLU 141 HB3 0.13 0.02 0.00 -0.04 1.99 2.10 1mbhA42 GLU 141 HG2 0.36 -0.11 -0.27 -0.04 2.34 2.27 1mbhA42 GLU 141 HG3 0.48 0.03 -0.12 -0.04 2.34 2.69