============================================================================= 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 16.898 -9.556 -11.403 -99.200 -91.000 TRP6 6 1.020 19.015 -8.807 -12.223 -99.200 -91.000 TYR 21 0.840 34.159 -4.535 -13.710 -99.200 -91.000 TRP 26 1.040 27.755 -10.260 -6.020 -99.200 -91.000 TRP6 26 1.020 27.404 -10.941 -8.286 -99.200 -91.000 HIS 32 0.900 30.705 -0.550 -12.988 -99.200 -91.000 TRP 45 1.040 26.593 -14.923 -11.324 -99.200 -91.000 TRP6 45 1.020 26.192 -14.539 -13.647 -99.200 -91.000 HIS 46 0.900 27.047 -16.521 -6.400 -99.200 -91.000 HIS 48 0.900 16.678 -17.184 -10.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mbhA12 LEU 90 HA 0.01 -0.06 0.14 -0.75 4.35 3.68 1mbhA12 LEU 90 HB2 0.01 0.01 -0.07 -0.04 1.64 1.54 1mbhA12 LEU 90 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1mbhA12 LEU 90 HG 0.01 -0.00 0.01 -0.04 1.64 1.61 1mbhA12 LEU 90 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1mbhA12 LEU 90 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 1mbhA12 ILE 91 H 0.00 0.07 0.04 -0.55 8.25 7.82 1mbhA12 ILE 91 HA -0.01 -0.03 0.31 -0.75 4.18 3.70 1mbhA12 ILE 91 HB -0.01 0.16 0.08 -0.04 1.89 2.09 1mbhA12 ILE 91 HG12 -0.00 -0.06 -0.30 -0.04 1.49 1.09 1mbhA12 ILE 91 HG13 -0.01 0.02 -0.07 -0.04 1.21 1.11 1mbhA12 ILE 91 HG23 -0.03 -0.00 0.06 -0.04 0.93 0.92 1mbhA12 ILE 91 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 1mbhA12 LYS 92 H 0.01 0.08 -0.15 -0.55 8.42 7.81 1mbhA12 LYS 92 HA 0.02 0.15 0.79 -0.75 4.32 4.53 1mbhA12 LYS 92 HB2 0.07 0.12 -0.24 -0.04 1.87 1.77 1mbhA12 LYS 92 HB3 0.06 -0.04 0.04 -0.04 1.79 1.80 1mbhA12 LYS 92 HG2 0.16 0.03 -0.14 -0.04 1.46 1.46 1mbhA12 LYS 92 HG3 0.23 -0.01 0.01 -0.04 1.46 1.66 1mbhA12 LYS 92 HD2 0.15 -0.05 -0.03 -0.04 1.69 1.73 1mbhA12 LYS 92 HD3 0.09 0.01 -0.07 -0.04 1.68 1.67 1mbhA12 LYS 92 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 1mbhA12 LYS 92 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.98 1mbhA12 GLY 93 H -0.05 0.15 -0.03 -0.55 8.43 7.95 1mbhA12 GLY 93 HA2 0.02 0.14 0.64 -0.51 4.01 4.30 1mbhA12 GLY 93 HA3 -0.02 0.04 0.27 -0.51 4.01 3.78 1mbhA12 PRO 94 HA 0.14 0.02 0.43 -0.51 4.44 4.52 1mbhA12 PRO 94 HB2 0.05 0.07 0.04 -0.04 2.28 2.39 1mbhA12 PRO 94 HB3 0.06 0.03 0.12 -0.04 2.02 2.18 1mbhA12 PRO 94 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1mbhA12 PRO 94 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1mbhA12 PRO 94 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1mbhA12 PRO 94 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 1mbhA12 TRP 95 H 0.40 0.08 0.20 -0.55 7.97 8.10 1mbhA12 TRP 95 HA 0.02 0.07 0.43 -0.75 4.62 4.38 1mbhA12 TRP 95 HB2 0.03 0.01 0.13 -0.04 3.23 3.35 1mbhA12 TRP 95 HB3 0.03 -0.02 -0.00 -0.04 3.23 3.20 1mbhA12 TRP 95 HD1 0.04 0.08 0.05 -0.04 7.22 7.35 1mbhA12 TRP 95 HE1 0.01 -0.04 0.00 -0.04 10.20 10.13 1mbhA12 TRP 95 HE3 0.07 -0.04 -0.07 -0.04 7.59 7.51 1mbhA12 TRP 95 HZ2 -0.00 -0.17 -0.32 -0.04 7.44 6.91 1mbhA12 TRP 95 HZ3 0.09 0.06 -0.31 -0.04 7.13 6.93 1mbhA12 TRP 95 HH2 0.05 -0.03 -0.09 -0.04 7.19 7.07 1mbhA12 THR 96 H 0.17 0.14 0.22 -0.55 8.28 8.26 1mbhA12 THR 96 HA 0.10 0.27 0.89 -0.75 4.39 4.89 1mbhA12 THR 96 HB 0.03 0.03 0.14 -0.04 4.32 4.48 1mbhA12 THR 96 HG23 -0.02 0.09 -0.13 -0.04 1.22 1.11 1mbhA12 LYS 97 H 0.08 0.27 0.17 -0.55 8.42 8.38 1mbhA12 LYS 97 HA 0.12 0.12 0.41 -0.75 4.32 4.22 1mbhA12 LYS 97 HB2 0.05 0.07 0.15 -0.04 1.87 2.10 1mbhA12 LYS 97 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1mbhA12 LYS 97 HG2 0.07 -0.01 -0.07 -0.04 1.46 1.40 1mbhA12 LYS 97 HG3 0.06 0.03 0.07 -0.04 1.46 1.58 1mbhA12 LYS 97 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1mbhA12 LYS 97 HD3 0.03 0.00 -0.01 -0.04 1.68 1.67 1mbhA12 LYS 97 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1mbhA12 LYS 97 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 1mbhA12 GLU 98 H 0.07 0.07 -0.21 -0.55 8.60 7.98 1mbhA12 GLU 98 HA 0.06 0.13 0.43 -0.75 4.29 4.16 1mbhA12 GLU 98 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1mbhA12 GLU 98 HB3 0.02 -0.00 0.03 -0.04 1.99 2.01 1mbhA12 GLU 98 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 1mbhA12 GLU 98 HG3 0.02 0.03 0.02 -0.04 2.34 2.36 1mbhA12 GLU 99 H 0.09 0.06 -0.27 -0.55 8.60 7.92 1mbhA12 GLU 99 HA 0.03 0.16 0.53 -0.75 4.29 4.26 1mbhA12 GLU 99 HB2 -0.04 -0.14 0.22 -0.04 2.09 2.09 1mbhA12 GLU 99 HB3 -0.12 0.03 0.02 -0.04 1.99 1.88 1mbhA12 GLU 99 HG2 -0.15 0.00 0.03 -0.04 2.34 2.18 1mbhA12 GLU 99 HG3 -0.46 0.02 0.03 -0.04 2.34 1.90 1mbhA12 ASP 100 H 0.32 0.54 -0.01 -0.55 8.40 8.70 1mbhA12 ASP 100 HA 0.48 0.02 0.39 -0.75 4.63 4.77 1mbhA12 ASP 100 HB2 0.21 0.03 0.17 -0.04 2.71 3.08 1mbhA12 ASP 100 HB3 0.21 0.00 -0.01 -0.04 2.70 2.86 1mbhA12 GLN 101 H 0.17 0.45 -0.32 -0.55 8.47 8.22 1mbhA12 GLN 101 HA 0.13 -0.01 0.35 -0.75 4.36 4.09 1mbhA12 GLN 101 HB2 0.09 0.07 0.16 -0.04 2.15 2.43 1mbhA12 GLN 101 HB3 0.09 0.16 0.11 -0.04 2.02 2.34 1mbhA12 GLN 101 HG2 0.08 -0.04 0.05 -0.04 2.40 2.44 1mbhA12 GLN 101 HG3 0.06 -0.01 0.01 -0.04 2.39 2.41 1mbhA12 GLN 101 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.95 1mbhA12 GLN 101 HE22 0.04 0.01 -0.07 -0.04 7.69 7.64 1mbhA12 ARG 102 H 0.14 0.33 -0.30 -0.55 8.46 8.08 1mbhA12 ARG 102 HA 0.09 0.02 0.40 -0.75 4.34 4.09 1mbhA12 ARG 102 HB2 0.14 0.18 0.18 -0.04 1.90 2.36 1mbhA12 ARG 102 HB3 0.11 0.01 0.02 -0.04 1.80 1.90 1mbhA12 ARG 102 HG2 0.06 -0.04 0.06 -0.04 1.67 1.71 1mbhA12 ARG 102 HG3 0.07 0.04 0.11 -0.04 1.67 1.86 1mbhA12 ARG 102 HD2 0.06 0.09 0.10 -0.04 3.22 3.42 1mbhA12 ARG 102 HD3 0.04 -0.04 0.06 -0.04 3.22 3.24 1mbhA12 VAL 103 H 0.25 0.32 -0.14 -0.55 8.24 8.11 1mbhA12 VAL 103 HA 0.11 0.00 0.37 -0.75 4.13 3.85 1mbhA12 VAL 103 HB 0.28 0.11 0.16 -0.04 2.12 2.63 1mbhA12 VAL 103 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 1mbhA12 VAL 103 HG23 0.41 0.02 0.00 -0.04 0.95 1.34 1mbhA12 ILE 104 H 0.21 0.71 -0.08 -0.55 8.25 8.54 1mbhA12 ILE 104 HA 0.16 -0.01 0.34 -0.75 4.18 3.92 1mbhA12 ILE 104 HB 0.18 0.18 0.17 -0.04 1.89 2.37 1mbhA12 ILE 104 HG12 0.53 -0.06 0.00 -0.04 1.49 1.92 1mbhA12 ILE 104 HG13 0.48 0.08 0.01 -0.04 1.21 1.73 1mbhA12 ILE 104 HG23 0.18 -0.02 -0.12 -0.04 0.93 0.92 1mbhA12 ILE 104 HD13 0.17 -0.02 -0.08 -0.04 0.88 0.91 1mbhA12 GLU 105 H 0.08 0.60 -0.15 -0.55 8.60 8.58 1mbhA12 GLU 105 HA 0.02 0.00 0.40 -0.75 4.29 3.95 1mbhA12 GLU 105 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 1mbhA12 GLU 105 HB3 0.04 0.10 0.18 -0.04 1.99 2.26 1mbhA12 GLU 105 HG2 -0.02 -0.01 -0.15 -0.04 2.34 2.12 1mbhA12 GLU 105 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1mbhA12 LEU 106 H 0.03 0.76 0.01 -0.55 8.37 8.63 1mbhA12 LEU 106 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 1mbhA12 LEU 106 HB2 0.08 0.07 0.13 -0.04 1.64 1.88 1mbhA12 LEU 106 HB3 0.23 -0.09 0.04 -0.04 1.64 1.79 1mbhA12 LEU 106 HG 0.10 0.06 0.09 -0.04 1.64 1.85 1mbhA12 LEU 106 HD13 0.17 0.00 -0.17 -0.04 0.93 0.89 1mbhA12 LEU 106 HD23 0.24 -0.02 0.00 -0.04 0.89 1.08 1mbhA12 VAL 107 H -0.15 0.64 -0.30 -0.55 8.24 7.88 1mbhA12 VAL 107 HA -0.25 0.20 0.38 -0.75 4.13 3.71 1mbhA12 VAL 107 HB -0.56 0.12 0.09 -0.04 2.12 1.73 1mbhA12 VAL 107 HG13 -0.23 -0.03 -0.27 -0.04 0.97 0.40 1mbhA12 VAL 107 HG23 -1.04 -0.01 -0.08 -0.04 0.95 -0.22 1mbhA12 GLN 108 H -0.06 0.53 -0.10 -0.55 8.47 8.29 1mbhA12 GLN 108 HA -0.01 -0.01 0.43 -0.75 4.36 4.02 1mbhA12 GLN 108 HB2 0.03 0.01 0.14 -0.04 2.15 2.29 1mbhA12 GLN 108 HB3 -0.02 0.10 0.12 -0.04 2.02 2.19 1mbhA12 GLN 108 HG2 -0.02 0.02 -0.00 -0.04 2.40 2.36 1mbhA12 GLN 108 HG3 0.02 -0.05 0.08 -0.04 2.39 2.40 1mbhA12 GLN 108 HE21 0.06 -0.02 -0.00 -0.04 6.97 6.97 1mbhA12 GLN 108 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.63 1mbhA12 LYS 109 H -0.11 0.27 -0.48 -0.55 8.42 7.54 1mbhA12 LYS 109 HA -0.18 0.04 0.52 -0.75 4.32 3.95 1mbhA12 LYS 109 HB2 -0.22 0.03 0.06 -0.04 1.87 1.69 1mbhA12 LYS 109 HB3 -0.45 0.03 0.22 -0.04 1.79 1.54 1mbhA12 LYS 109 HG2 -0.82 0.02 -0.20 -0.04 1.46 0.42 1mbhA12 LYS 109 HG3 -0.33 -0.04 0.00 -0.04 1.46 1.06 1mbhA12 LYS 109 HD2 -0.29 -0.02 -0.03 -0.04 1.69 1.31 1mbhA12 LYS 109 HD3 -0.80 -0.00 -0.01 -0.04 1.68 0.83 1mbhA12 LYS 109 HE2 -0.58 0.00 -0.05 -0.04 2.99 2.33 1mbhA12 LYS 109 HE3 -0.25 -0.02 -0.03 -0.04 2.99 2.65 1mbhA12 TYR 110 H -0.14 0.65 0.18 -0.55 8.29 8.42 1mbhA12 TYR 110 HA -0.07 0.01 0.52 -0.75 4.56 4.27 1mbhA12 TYR 110 HB2 -0.13 0.16 0.10 -0.04 3.06 3.14 1mbhA12 TYR 110 HB3 -0.10 -0.09 0.08 -0.04 2.98 2.83 1mbhA12 TYR 110 HD2 -0.02 0.07 0.05 -0.04 7.15 7.20 1mbhA12 TYR 110 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1mbhA12 GLY 111 H -0.07 0.20 -0.27 -0.55 8.43 7.75 1mbhA12 GLY 111 HA2 -0.06 0.06 0.32 -0.51 4.01 3.82 1mbhA12 GLY 111 HA3 -0.06 0.06 0.66 -0.51 4.01 4.16 1mbhA12 PRO 112 HA -0.38 0.04 0.37 -0.51 4.44 3.96 1mbhA12 PRO 112 HB2 0.08 -0.02 -0.03 -0.04 2.28 2.27 1mbhA12 PRO 112 HB3 0.20 0.01 0.09 -0.04 2.02 2.28 1mbhA12 PRO 112 HG2 0.05 0.01 0.03 -0.04 2.03 2.09 1mbhA12 PRO 112 HG3 0.12 0.04 0.05 -0.04 2.03 2.20 1mbhA12 PRO 112 HD2 -0.03 0.12 0.19 -0.04 3.68 3.92 1mbhA12 PRO 112 HD3 0.00 0.15 0.15 -0.04 3.65 3.92 1mbhA12 LYS 113 H -0.55 0.04 0.11 -0.55 8.42 7.47 1mbhA12 LYS 113 HA -1.00 -0.06 0.30 -0.75 4.32 2.81 1mbhA12 LYS 113 HB2 -0.23 0.31 0.12 -0.04 1.87 2.03 1mbhA12 LYS 113 HB3 -0.18 -0.17 0.19 -0.04 1.79 1.59 1mbhA12 LYS 113 HG2 -0.01 -0.01 -0.47 -0.04 1.46 0.93 1mbhA12 LYS 113 HG3 -0.00 0.03 -0.08 -0.04 1.46 1.37 1mbhA12 LYS 113 HD2 0.20 -0.04 0.04 -0.04 1.69 1.85 1mbhA12 LYS 113 HD3 0.44 -0.04 0.05 -0.04 1.68 2.09 1mbhA12 LYS 113 HE2 0.20 0.03 -0.04 -0.04 2.99 3.14 1mbhA12 LYS 113 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 1mbhA12 ARG 114 H -0.36 0.12 0.16 -0.55 8.46 7.83 1mbhA12 ARG 114 HA -0.21 -0.03 0.36 -0.75 4.34 3.71 1mbhA12 ARG 114 HB2 -0.34 0.35 -0.09 -0.04 1.90 1.77 1mbhA12 ARG 114 HB3 -0.24 -0.12 0.17 -0.04 1.80 1.58 1mbhA12 ARG 114 HG2 -0.15 -0.09 0.04 -0.04 1.67 1.43 1mbhA12 ARG 114 HG3 -0.23 0.05 -0.19 -0.04 1.67 1.27 1mbhA12 ARG 114 HD2 -0.08 0.00 -0.01 -0.04 3.22 3.09 1mbhA12 ARG 114 HD3 -0.10 0.28 -0.14 -0.04 3.22 3.22 1mbhA12 TRP 115 H -0.31 0.11 -0.18 -0.55 7.97 7.04 1mbhA12 TRP 115 HA -0.06 0.17 0.30 -0.75 4.62 4.28 1mbhA12 TRP 115 HB2 -0.00 0.05 0.02 -0.04 3.23 3.25 1mbhA12 TRP 115 HB3 0.01 -0.10 -0.01 -0.04 3.23 3.08 1mbhA12 TRP 115 HD1 0.04 0.05 -0.01 -0.04 7.22 7.26 1mbhA12 TRP 115 HE1 0.20 0.08 0.03 -0.04 10.20 10.47 1mbhA12 TRP 115 HE3 -0.07 -0.10 -0.15 -0.04 7.59 7.23 1mbhA12 TRP 115 HZ2 -0.02 0.04 0.03 -0.04 7.44 7.45 1mbhA12 TRP 115 HZ3 -0.41 0.04 -0.13 -0.04 7.13 6.58 1mbhA12 TRP 115 HH2 -1.27 0.07 -0.04 -0.04 7.19 5.91 1mbhA12 SER 116 H 0.05 0.09 -0.22 -0.55 8.46 7.84 1mbhA12 SER 116 HA 0.03 0.04 0.41 -0.75 4.49 4.22 1mbhA12 SER 116 HB2 -0.04 0.04 0.00 -0.04 3.95 3.90 1mbhA12 SER 116 HB3 -0.02 0.08 0.05 -0.04 3.93 4.00 1mbhA12 VAL 117 H -0.14 0.15 -0.45 -0.55 8.24 7.26 1mbhA12 VAL 117 HA -0.32 0.12 0.57 -0.75 4.13 3.75 1mbhA12 VAL 117 HB -0.33 0.19 0.16 -0.04 2.12 2.10 1mbhA12 VAL 117 HG13 -0.49 0.02 -0.08 -0.04 0.97 0.38 1mbhA12 VAL 117 HG23 -0.18 -0.02 -0.02 -0.04 0.95 0.70 1mbhA12 ILE 118 H -0.16 0.58 0.09 -0.55 8.25 8.20 1mbhA12 ILE 118 HA 0.05 0.09 0.33 -0.75 4.18 3.89 1mbhA12 ILE 118 HB 0.16 -0.10 0.07 -0.04 1.89 1.98 1mbhA12 ILE 118 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.35 1mbhA12 ILE 118 HG13 -0.16 0.03 0.03 -0.04 1.21 1.06 1mbhA12 ILE 118 HG23 0.20 -0.01 -0.17 -0.04 0.93 0.92 1mbhA12 ILE 118 HD13 -0.51 0.03 -0.18 -0.04 0.88 0.17 1mbhA12 ALA 119 H 0.06 0.55 -0.27 -0.55 8.40 8.19 1mbhA12 ALA 119 HA 0.10 -0.00 0.24 -0.75 4.34 3.93 1mbhA12 ALA 119 HB3 0.07 0.03 -0.24 -0.04 1.41 1.22 1mbhA12 LYS 120 H -0.16 0.27 -0.40 -0.55 8.42 7.58 1mbhA12 LYS 120 HA -0.06 -0.01 0.40 -0.75 4.32 3.89 1mbhA12 LYS 120 HB2 -0.43 0.20 0.18 -0.04 1.87 1.77 1mbhA12 LYS 120 HB3 -0.17 -0.03 0.05 -0.04 1.79 1.60 1mbhA12 LYS 120 HG2 -0.07 -0.06 0.09 -0.04 1.46 1.38 1mbhA12 LYS 120 HG3 -0.10 0.03 0.14 -0.04 1.46 1.49 1mbhA12 LYS 120 HD2 -0.08 -0.04 0.06 -0.04 1.69 1.59 1mbhA12 LYS 120 HD3 -0.17 -0.01 0.08 -0.04 1.68 1.55 1mbhA12 LYS 120 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.91 1mbhA12 LYS 120 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1mbhA12 HIS 121 H -0.23 0.32 -0.49 -0.55 8.41 7.46 1mbhA12 HIS 121 HA 0.03 0.08 0.60 -0.75 4.63 4.59 1mbhA12 HIS 121 HB2 0.06 0.10 0.08 -0.04 3.26 3.46 1mbhA12 HIS 121 HB3 0.08 -0.05 0.07 -0.04 3.20 3.25 1mbhA12 HIS 121 HD2 -0.14 -0.06 -0.15 -0.04 6.97 6.57 1mbhA12 HIS 121 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.58 1mbhA12 LEU 122 H 0.07 0.27 -0.16 -0.55 8.37 8.01 1mbhA12 LEU 122 HA 0.09 0.04 0.57 -0.75 4.35 4.29 1mbhA12 LEU 122 HB2 0.14 0.00 0.01 -0.04 1.64 1.76 1mbhA12 LEU 122 HB3 0.08 -0.02 0.07 -0.04 1.64 1.74 1mbhA12 LEU 122 HG -0.00 0.12 -0.07 -0.04 1.64 1.65 1mbhA12 LEU 122 HD13 0.10 0.01 0.08 -0.04 0.93 1.08 1mbhA12 LEU 122 HD23 0.26 -0.05 -0.07 -0.04 0.89 0.99 1mbhA12 LYS 123 H 0.03 0.43 -0.10 -0.55 8.42 8.22 1mbhA12 LYS 123 HA 0.01 -0.01 0.38 -0.75 4.32 3.94 1mbhA12 LYS 123 HB2 0.01 0.20 0.07 -0.04 1.87 2.11 1mbhA12 LYS 123 HB3 0.00 -0.09 0.05 -0.04 1.79 1.71 1mbhA12 LYS 123 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 1mbhA12 LYS 123 HG3 0.05 0.06 -0.62 -0.04 1.46 0.91 1mbhA12 LYS 123 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 1mbhA12 LYS 123 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 1mbhA12 LYS 123 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1mbhA12 LYS 123 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1mbhA12 GLY 124 H -0.01 0.14 0.14 -0.55 8.43 8.15 1mbhA12 GLY 124 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 1mbhA12 GLY 124 HA3 -0.05 0.10 0.44 -0.51 4.01 3.99 1mbhA12 ARG 125 H -0.01 0.08 -0.53 -0.55 8.46 7.45 1mbhA12 ARG 125 HA -0.00 0.20 0.81 -0.75 4.34 4.59 1mbhA12 ARG 125 HB2 0.04 0.04 -0.12 -0.04 1.90 1.82 1mbhA12 ARG 125 HB3 0.10 -0.15 0.06 -0.04 1.80 1.78 1mbhA12 ARG 125 HG2 -0.14 0.20 -0.45 -0.04 1.67 1.24 1mbhA12 ARG 125 HG3 -0.13 0.15 -0.21 -0.04 1.67 1.43 1mbhA12 ARG 125 HD2 -0.65 -0.01 -0.07 -0.04 3.22 2.45 1mbhA12 ARG 125 HD3 0.21 -0.17 -0.03 -0.04 3.22 3.19 1mbhA12 ILE 126 H 0.06 0.11 0.20 -0.55 8.25 8.07 1mbhA12 ILE 126 HA 0.04 0.25 0.77 -0.75 4.18 4.48 1mbhA12 ILE 126 HB 0.03 -0.06 0.06 -0.04 1.89 1.88 1mbhA12 ILE 126 HG12 0.02 0.14 -0.06 -0.04 1.49 1.54 1mbhA12 ILE 126 HG13 0.03 0.04 -0.05 -0.04 1.21 1.19 1mbhA12 ILE 126 HG23 0.01 0.04 -0.15 -0.04 0.93 0.79 1mbhA12 ILE 126 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 1mbhA12 GLY 127 H 0.05 0.25 0.05 -0.55 8.43 8.24 1mbhA12 GLY 127 HA2 0.15 0.05 0.33 -0.51 4.01 4.03 1mbhA12 GLY 127 HA3 0.11 0.05 0.28 -0.51 4.01 3.94 1mbhA12 LYS 128 H 0.03 0.41 -0.02 -0.55 8.42 8.28 1mbhA12 LYS 128 HA -0.06 0.14 0.53 -0.75 4.32 4.17 1mbhA12 LYS 128 HB2 0.01 0.11 -0.25 -0.04 1.87 1.69 1mbhA12 LYS 128 HB3 0.02 0.00 -0.06 -0.04 1.79 1.71 1mbhA12 LYS 128 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.23 1mbhA12 LYS 128 HG3 -0.02 0.01 0.05 -0.04 1.46 1.47 1mbhA12 LYS 128 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1mbhA12 LYS 128 HD3 0.01 0.07 -0.07 -0.04 1.68 1.65 1mbhA12 LYS 128 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1mbhA12 LYS 128 HE3 0.00 0.00 -0.07 -0.04 2.99 2.89 1mbhA12 GLN 129 H 0.06 0.18 0.14 -0.55 8.47 8.30 1mbhA12 GLN 129 HA 0.12 0.15 0.46 -0.75 4.36 4.33 1mbhA12 GLN 129 HB2 0.24 -0.08 0.22 -0.04 2.15 2.49 1mbhA12 GLN 129 HB3 0.59 0.07 0.06 -0.04 2.02 2.70 1mbhA12 GLN 129 HG2 0.18 0.04 0.05 -0.04 2.40 2.62 1mbhA12 GLN 129 HG3 0.10 -0.07 0.09 -0.04 2.39 2.46 1mbhA12 GLN 129 HE21 0.04 -0.18 0.09 -0.04 6.97 6.89 1mbhA12 GLN 129 HE22 0.01 0.24 0.21 -0.04 7.69 8.11 1mbhA12 CYS 130 H 0.08 0.16 0.02 -0.55 8.50 8.20 1mbhA12 CYS 130 HA -0.05 0.13 0.37 -0.75 4.58 4.28 1mbhA12 CYS 130 HB2 0.04 -0.11 0.06 -0.04 2.97 2.92 1mbhA12 CYS 130 HB3 0.15 0.08 -0.06 -0.04 2.97 3.10 1mbhA12 ARG 131 H -0.63 -0.02 -0.30 -0.55 8.46 6.96 1mbhA12 ARG 131 HA -2.09 0.04 0.31 -0.75 4.34 1.85 1mbhA12 ARG 131 HB2 -1.01 -0.10 -0.03 -0.04 1.90 0.72 1mbhA12 ARG 131 HB3 -0.38 0.11 0.00 -0.04 1.80 1.50 1mbhA12 ARG 131 HG2 -0.11 0.07 -0.24 -0.04 1.67 1.35 1mbhA12 ARG 131 HG3 -0.01 -0.05 -0.00 -0.04 1.67 1.57 1mbhA12 ARG 131 HD2 -0.08 0.05 -0.05 -0.04 3.22 3.10 1mbhA12 ARG 131 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1mbhA12 GLU 132 H -0.29 0.54 -0.25 -0.55 8.60 8.05 1mbhA12 GLU 132 HA -0.18 0.04 0.24 -0.75 4.29 3.64 1mbhA12 GLU 132 HB2 -0.11 0.04 0.08 -0.04 2.09 2.06 1mbhA12 GLU 132 HB3 -0.14 0.00 0.19 -0.04 1.99 2.01 1mbhA12 GLU 132 HG2 -0.21 0.01 -0.32 -0.04 2.34 1.78 1mbhA12 GLU 132 HG3 -0.12 -0.01 -0.07 -0.04 2.34 2.10 1mbhA12 ARG 133 H -0.40 0.60 -0.03 -0.55 8.46 8.08 1mbhA12 ARG 133 HA -0.47 -0.04 0.26 -0.75 4.34 3.33 1mbhA12 ARG 133 HB2 -1.66 0.02 0.12 -0.04 1.90 0.34 1mbhA12 ARG 133 HB3 -0.92 0.06 0.11 -0.04 1.80 1.01 1mbhA12 ARG 133 HG2 -1.74 -0.08 -0.05 -0.04 1.67 -0.23 1mbhA12 ARG 133 HG3 -0.48 0.05 -0.22 -0.04 1.67 0.98 1mbhA12 ARG 133 HD2 -0.18 0.02 0.03 -0.04 3.22 3.05 1mbhA12 ARG 133 HD3 -1.34 -0.03 0.02 -0.04 3.22 1.83 1mbhA12 TRP 134 H -0.30 0.45 -0.43 -0.55 7.97 7.15 1mbhA12 TRP 134 HA -0.25 0.13 0.50 -0.75 4.62 4.24 1mbhA12 TRP 134 HB2 -0.47 0.03 0.10 -0.04 3.23 2.85 1mbhA12 TRP 134 HB3 -0.60 -0.05 0.16 -0.04 3.23 2.69 1mbhA12 TRP 134 HD1 -0.43 -0.07 -0.06 -0.04 7.22 6.62 1mbhA12 TRP 134 HE1 0.03 -0.04 -0.03 -0.04 10.20 10.12 1mbhA12 TRP 134 HE3 -0.08 -0.07 -0.06 -0.04 7.59 7.34 1mbhA12 TRP 134 HZ2 0.03 -0.06 -0.06 -0.04 7.44 7.31 1mbhA12 TRP 134 HZ3 0.03 -0.07 -0.09 -0.04 7.13 6.96 1mbhA12 TRP 134 HH2 0.04 -0.07 -0.03 -0.04 7.19 7.09 1mbhA12 HIS 135 H -0.11 0.66 0.11 -0.55 8.41 8.52 1mbhA12 HIS 135 HA -0.08 0.05 0.37 -0.75 4.63 4.21 1mbhA12 HIS 135 HB2 -0.06 0.08 0.11 -0.04 3.26 3.36 1mbhA12 HIS 135 HB3 -0.01 -0.04 0.20 -0.04 3.20 3.31 1mbhA12 HIS 135 HD2 0.24 -0.05 0.05 -0.04 6.97 7.17 1mbhA12 HIS 135 HE1 0.31 0.01 -0.02 -0.04 7.75 8.01 1mbhA12 ASN 136 H -0.28 0.25 -0.98 -0.55 8.53 6.97 1mbhA12 ASN 136 HA -0.18 0.10 0.78 -0.75 4.76 4.70 1mbhA12 ASN 136 HB2 -0.68 0.14 -0.08 -0.04 2.88 2.21 1mbhA12 ASN 136 HB3 -0.69 -0.08 -0.09 -0.04 2.79 1.89 1mbhA12 ASN 136 HD21 -0.19 0.26 -0.47 -0.04 7.03 6.58 1mbhA12 ASN 136 HD22 -0.13 -0.13 -0.15 -0.04 7.74 7.30 1mbhA12 HIS 137 H -0.47 0.42 0.03 -0.55 8.41 7.85 1mbhA12 HIS 137 HA -0.16 0.11 0.64 -0.75 4.63 4.46 1mbhA12 HIS 137 HB2 -0.11 -0.05 0.19 -0.04 3.26 3.26 1mbhA12 HIS 137 HB3 -0.10 0.08 -0.05 -0.04 3.20 3.09 1mbhA12 HIS 137 HD2 -0.22 0.14 -0.02 -0.04 6.97 6.82 1mbhA12 HIS 137 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.57 1mbhA12 LEU 138 H -0.34 0.32 -0.01 -0.55 8.37 7.79 1mbhA12 LEU 138 HA -0.34 -0.04 0.41 -0.75 4.35 3.62 1mbhA12 LEU 138 HB2 -0.16 0.16 -0.28 -0.04 1.64 1.32 1mbhA12 LEU 138 HB3 -0.40 -0.08 0.13 -0.04 1.64 1.25 1mbhA12 LEU 138 HG 0.05 -0.10 0.00 -0.04 1.64 1.55 1mbhA12 LEU 138 HD13 -0.28 -0.02 -0.05 -0.04 0.93 0.54 1mbhA12 LEU 138 HD23 -0.06 -0.01 0.13 -0.04 0.89 0.91 1mbhA12 ASN 139 H -0.44 0.12 -0.05 -0.55 8.53 7.61 1mbhA12 ASN 139 HA -1.18 0.12 0.64 -0.75 4.76 3.58 1mbhA12 ASN 139 HB2 -0.59 0.16 -0.22 -0.04 2.88 2.19 1mbhA12 ASN 139 HB3 -0.29 -0.02 0.06 -0.04 2.79 2.50 1mbhA12 ASN 139 HD21 -0.28 0.04 -0.01 -0.04 7.03 6.74 1mbhA12 ASN 139 HD22 0.14 -0.02 -0.10 -0.04 7.74 7.73 1mbhA12 PRO 140 HA -0.07 0.13 0.53 -0.51 4.44 4.52 1mbhA12 PRO 140 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 1mbhA12 PRO 140 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1mbhA12 PRO 140 HG2 0.17 0.01 0.07 -0.04 2.03 2.23 1mbhA12 PRO 140 HG3 -0.01 0.05 0.02 -0.04 2.03 2.06 1mbhA12 PRO 140 HD2 -0.51 0.18 -0.01 -0.04 3.68 3.30 1mbhA12 PRO 140 HD3 -0.54 0.04 -0.12 -0.04 3.65 2.99 1mbhA12 GLU 141 H 0.15 0.11 -0.05 -0.55 8.60 8.26 1mbhA12 GLU 141 HA 0.15 0.06 0.12 -0.75 4.29 3.87 1mbhA12 GLU 141 HB2 0.10 0.14 -0.34 -0.04 2.09 1.96 1mbhA12 GLU 141 HB3 0.14 0.02 -0.01 -0.04 1.99 2.10 1mbhA12 GLU 141 HG2 0.41 0.04 -0.07 -0.04 2.34 2.68 1mbhA12 GLU 141 HG3 0.36 -0.10 -0.23 -0.04 2.34 2.33