============================================================================= 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 16.570 -9.456 -11.496 -99.200 -91.000 TRP6 6 1.020 18.812 -8.770 -11.966 -99.200 -91.000 TYR 21 0.840 34.491 -4.689 -14.268 -99.200 -91.000 TRP 26 1.040 27.896 -10.241 -5.450 -99.200 -91.000 TRP6 26 1.020 27.394 -10.901 -7.697 -99.200 -91.000 HIS 32 0.900 29.922 -0.734 -14.004 -99.200 -91.000 TRP 45 1.040 26.569 -15.073 -10.801 -99.200 -91.000 TRP6 45 1.020 26.368 -14.527 -13.115 -99.200 -91.000 HIS 46 0.900 26.834 -16.621 -5.984 -99.200 -91.000 HIS 48 0.900 16.771 -17.171 -10.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mbhA48 LEU 90 HA -0.02 -0.10 0.18 -0.75 4.35 3.66 1mbhA48 LEU 90 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 1mbhA48 LEU 90 HB3 -0.03 0.00 0.00 -0.04 1.64 1.57 1mbhA48 LEU 90 HG -0.04 0.04 -0.46 -0.04 1.64 1.15 1mbhA48 LEU 90 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.84 1mbhA48 LEU 90 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 1mbhA48 ILE 91 H -0.02 0.07 0.04 -0.55 8.25 7.79 1mbhA48 ILE 91 HA -0.04 0.15 0.62 -0.75 4.18 4.16 1mbhA48 ILE 91 HB -0.02 -0.03 0.19 -0.04 1.89 2.00 1mbhA48 ILE 91 HG12 -0.01 -0.01 0.06 -0.04 1.49 1.49 1mbhA48 ILE 91 HG13 -0.00 -0.02 0.03 -0.04 1.21 1.18 1mbhA48 ILE 91 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1mbhA48 ILE 91 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 1mbhA48 LYS 92 H -0.11 0.74 0.39 -0.55 8.42 8.89 1mbhA48 LYS 92 HA -0.09 -0.02 0.52 -0.75 4.32 3.97 1mbhA48 LYS 92 HB2 -0.14 0.07 0.11 -0.04 1.87 1.87 1mbhA48 LYS 92 HB3 -0.28 -0.04 0.02 -0.04 1.79 1.44 1mbhA48 LYS 92 HG2 -0.23 0.15 -0.25 -0.04 1.46 1.09 1mbhA48 LYS 92 HG3 -0.12 -0.07 0.03 -0.04 1.46 1.26 1mbhA48 LYS 92 HD2 -0.12 0.03 0.01 -0.04 1.69 1.57 1mbhA48 LYS 92 HD3 -0.24 -0.06 -0.05 -0.04 1.68 1.29 1mbhA48 LYS 92 HE2 -0.13 0.14 -0.01 -0.04 2.99 2.95 1mbhA48 LYS 92 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.83 1mbhA48 GLY 93 H -0.07 0.09 0.16 -0.55 8.43 8.06 1mbhA48 GLY 93 HA2 -0.01 0.09 0.58 -0.51 4.01 4.16 1mbhA48 GLY 93 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 1mbhA48 PRO 94 HA 0.10 0.03 0.37 -0.51 4.44 4.43 1mbhA48 PRO 94 HB2 0.01 0.00 -0.06 -0.04 2.28 2.19 1mbhA48 PRO 94 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1mbhA48 PRO 94 HG2 -0.01 0.03 0.08 -0.04 2.03 2.08 1mbhA48 PRO 94 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1mbhA48 PRO 94 HD2 -0.04 -0.03 0.23 -0.04 3.68 3.80 1mbhA48 PRO 94 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 1mbhA48 TRP 95 H 0.30 0.13 0.18 -0.55 7.97 8.03 1mbhA48 TRP 95 HA 0.03 0.11 0.70 -0.75 4.62 4.70 1mbhA48 TRP 95 HB2 0.02 -0.01 0.15 -0.04 3.23 3.35 1mbhA48 TRP 95 HB3 0.03 -0.01 -0.07 -0.04 3.23 3.15 1mbhA48 TRP 95 HD1 0.04 0.04 0.02 -0.04 7.22 7.28 1mbhA48 TRP 95 HE1 0.03 -0.03 -0.03 -0.04 10.20 10.14 1mbhA48 TRP 95 HE3 0.07 -0.06 -0.14 -0.04 7.59 7.42 1mbhA48 TRP 95 HZ2 0.02 -0.12 -0.33 -0.04 7.44 6.96 1mbhA48 TRP 95 HZ3 0.10 0.06 -0.26 -0.04 7.13 6.99 1mbhA48 TRP 95 HH2 0.08 -0.06 -0.08 -0.04 7.19 7.09 1mbhA48 THR 96 H 0.11 0.15 0.15 -0.55 8.28 8.14 1mbhA48 THR 96 HA 0.10 0.24 0.75 -0.75 4.39 4.72 1mbhA48 THR 96 HB 0.05 0.03 0.13 -0.04 4.32 4.48 1mbhA48 THR 96 HG23 -0.00 0.07 -0.05 -0.04 1.22 1.20 1mbhA48 LYS 97 H 0.08 0.23 0.17 -0.55 8.42 8.34 1mbhA48 LYS 97 HA 0.10 0.14 0.37 -0.75 4.32 4.17 1mbhA48 LYS 97 HB2 0.05 0.07 0.15 -0.04 1.87 2.10 1mbhA48 LYS 97 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 1mbhA48 LYS 97 HG2 0.05 -0.01 -0.10 -0.04 1.46 1.36 1mbhA48 LYS 97 HG3 0.04 0.03 0.07 -0.04 1.46 1.57 1mbhA48 LYS 97 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1mbhA48 LYS 97 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1mbhA48 LYS 97 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1mbhA48 LYS 97 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1mbhA48 GLU 98 H 0.08 0.07 -0.21 -0.55 8.60 7.99 1mbhA48 GLU 98 HA 0.08 0.13 0.45 -0.75 4.29 4.20 1mbhA48 GLU 98 HB2 0.05 0.05 0.07 -0.04 2.09 2.21 1mbhA48 GLU 98 HB3 0.05 -0.03 0.06 -0.04 1.99 2.03 1mbhA48 GLU 98 HG2 0.05 0.03 -0.26 -0.04 2.34 2.12 1mbhA48 GLU 98 HG3 0.05 0.01 0.01 -0.04 2.34 2.36 1mbhA48 GLU 99 H 0.11 0.03 -0.18 -0.55 8.60 8.01 1mbhA48 GLU 99 HA 0.13 0.08 0.35 -0.75 4.29 4.09 1mbhA48 GLU 99 HB2 0.10 -0.15 0.19 -0.04 2.09 2.19 1mbhA48 GLU 99 HB3 0.28 0.07 -0.02 -0.04 1.99 2.28 1mbhA48 GLU 99 HG2 -0.21 0.04 -0.02 -0.04 2.34 2.10 1mbhA48 GLU 99 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1mbhA48 ASP 100 H 0.31 0.51 -0.29 -0.55 8.40 8.38 1mbhA48 ASP 100 HA 0.34 0.03 0.40 -0.75 4.63 4.65 1mbhA48 ASP 100 HB2 0.17 0.07 0.10 -0.04 2.71 3.02 1mbhA48 ASP 100 HB3 0.11 0.01 -0.04 -0.04 2.70 2.74 1mbhA48 GLN 101 H 0.15 0.53 -0.10 -0.55 8.47 8.50 1mbhA48 GLN 101 HA 0.12 -0.01 0.40 -0.75 4.36 4.12 1mbhA48 GLN 101 HB2 0.08 0.13 0.19 -0.04 2.15 2.51 1mbhA48 GLN 101 HB3 0.08 0.05 0.15 -0.04 2.02 2.26 1mbhA48 GLN 101 HG2 0.07 -0.04 0.10 -0.04 2.40 2.49 1mbhA48 GLN 101 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 1mbhA48 GLN 101 HE21 0.06 -0.05 0.02 -0.04 6.97 6.96 1mbhA48 GLN 101 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 1mbhA48 ARG 102 H 0.15 0.61 -0.29 -0.55 8.46 8.38 1mbhA48 ARG 102 HA 0.08 0.02 0.43 -0.75 4.34 4.11 1mbhA48 ARG 102 HB2 0.15 0.16 0.14 -0.04 1.90 2.31 1mbhA48 ARG 102 HB3 0.11 -0.03 -0.01 -0.04 1.80 1.83 1mbhA48 ARG 102 HG2 0.08 0.06 0.00 -0.04 1.67 1.78 1mbhA48 ARG 102 HG3 0.08 -0.06 -0.09 -0.04 1.67 1.55 1mbhA48 ARG 102 HD2 0.05 0.03 -0.03 -0.04 3.22 3.23 1mbhA48 ARG 102 HD3 0.05 -0.02 0.00 -0.04 3.22 3.20 1mbhA48 VAL 103 H 0.25 0.50 -0.08 -0.55 8.24 8.36 1mbhA48 VAL 103 HA 0.15 -0.03 0.38 -0.75 4.13 3.89 1mbhA48 VAL 103 HB 0.34 0.16 0.18 -0.04 2.12 2.76 1mbhA48 VAL 103 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.97 1mbhA48 VAL 103 HG23 0.46 0.03 0.03 -0.04 0.95 1.43 1mbhA48 ILE 104 H 0.26 0.62 -0.16 -0.55 8.25 8.42 1mbhA48 ILE 104 HA 0.33 -0.01 0.36 -0.75 4.18 4.10 1mbhA48 ILE 104 HB 0.18 0.17 0.17 -0.04 1.89 2.37 1mbhA48 ILE 104 HG12 0.43 -0.07 0.01 -0.04 1.49 1.82 1mbhA48 ILE 104 HG13 0.46 0.09 0.03 -0.04 1.21 1.74 1mbhA48 ILE 104 HG23 0.18 -0.02 -0.11 -0.04 0.93 0.93 1mbhA48 ILE 104 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.87 1mbhA48 GLU 105 H 0.09 0.58 -0.17 -0.55 8.60 8.55 1mbhA48 GLU 105 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 1mbhA48 GLU 105 HB2 0.05 0.15 0.28 -0.04 2.09 2.53 1mbhA48 GLU 105 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.97 1mbhA48 GLU 105 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1mbhA48 GLU 105 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1mbhA48 LEU 106 H 0.02 0.67 -0.07 -0.55 8.37 8.45 1mbhA48 LEU 106 HA -0.13 0.01 0.41 -0.75 4.35 3.88 1mbhA48 LEU 106 HB2 0.06 0.07 0.14 -0.04 1.64 1.87 1mbhA48 LEU 106 HB3 0.20 -0.09 0.03 -0.04 1.64 1.74 1mbhA48 LEU 106 HG 0.07 0.19 0.08 -0.04 1.64 1.93 1mbhA48 LEU 106 HD13 0.25 -0.03 -0.04 -0.04 0.93 1.07 1mbhA48 LEU 106 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.91 1mbhA48 VAL 107 H -0.14 0.70 -0.12 -0.55 8.24 8.13 1mbhA48 VAL 107 HA -0.27 0.02 0.27 -0.75 4.13 3.40 1mbhA48 VAL 107 HB -0.45 0.12 0.11 -0.04 2.12 1.86 1mbhA48 VAL 107 HG13 -0.39 -0.02 -0.20 -0.04 0.97 0.32 1mbhA48 VAL 107 HG23 -1.05 -0.02 -0.05 -0.04 0.95 -0.21 1mbhA48 GLN 108 H -0.06 0.58 -0.19 -0.55 8.47 8.25 1mbhA48 GLN 108 HA -0.01 0.02 0.40 -0.75 4.36 4.02 1mbhA48 GLN 108 HB2 0.04 -0.07 0.07 -0.04 2.15 2.15 1mbhA48 GLN 108 HB3 -0.02 0.12 0.10 -0.04 2.02 2.18 1mbhA48 GLN 108 HG2 -0.02 0.04 -0.13 -0.04 2.40 2.25 1mbhA48 GLN 108 HG3 0.01 -0.03 0.04 -0.04 2.39 2.38 1mbhA48 GLN 108 HE21 -0.00 0.08 -0.03 -0.04 6.97 6.97 1mbhA48 GLN 108 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.57 1mbhA48 LYS 109 H -0.14 0.34 -0.24 -0.55 8.42 7.83 1mbhA48 LYS 109 HA -0.17 -0.00 0.40 -0.75 4.32 3.80 1mbhA48 LYS 109 HB2 -0.26 0.06 0.10 -0.04 1.87 1.74 1mbhA48 LYS 109 HB3 -0.59 -0.03 0.23 -0.04 1.79 1.36 1mbhA48 LYS 109 HG2 -0.77 0.01 -0.18 -0.04 1.46 0.48 1mbhA48 LYS 109 HG3 -0.28 -0.02 0.01 -0.04 1.46 1.13 1mbhA48 LYS 109 HD2 -0.26 -0.02 -0.03 -0.04 1.69 1.33 1mbhA48 LYS 109 HD3 -0.66 -0.03 -0.02 -0.04 1.68 0.92 1mbhA48 LYS 109 HE2 -0.17 0.00 -0.02 -0.04 2.99 2.75 1mbhA48 LYS 109 HE3 -0.15 -0.03 -0.02 -0.04 2.99 2.74 1mbhA48 TYR 110 H -0.23 0.54 0.08 -0.55 8.29 8.14 1mbhA48 TYR 110 HA -0.05 0.06 0.64 -0.75 4.56 4.45 1mbhA48 TYR 110 HB2 -0.12 0.04 0.16 -0.04 3.06 3.10 1mbhA48 TYR 110 HB3 -0.09 -0.05 0.02 -0.04 2.98 2.83 1mbhA48 TYR 110 HD2 -0.03 0.03 -0.00 -0.04 7.15 7.11 1mbhA48 TYR 110 HE2 0.13 -0.02 -0.04 -0.04 6.85 6.89 1mbhA48 GLY 111 H -0.03 0.09 0.10 -0.55 8.43 8.05 1mbhA48 GLY 111 HA2 -0.06 0.13 0.35 -0.51 4.01 3.92 1mbhA48 GLY 111 HA3 -0.06 0.10 0.68 -0.51 4.01 4.23 1mbhA48 PRO 112 HA -0.55 -0.01 0.41 -0.51 4.44 3.78 1mbhA48 PRO 112 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 1mbhA48 PRO 112 HB3 -0.05 0.02 0.10 -0.04 2.02 2.04 1mbhA48 PRO 112 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 1mbhA48 PRO 112 HG3 0.08 0.05 0.04 -0.04 2.03 2.16 1mbhA48 PRO 112 HD2 -0.05 0.13 0.19 -0.04 3.68 3.92 1mbhA48 PRO 112 HD3 -0.05 0.22 0.16 -0.04 3.65 3.94 1mbhA48 LYS 113 H -0.67 0.08 0.12 -0.55 8.42 7.40 1mbhA48 LYS 113 HA -0.55 -0.05 0.33 -0.75 4.32 3.30 1mbhA48 LYS 113 HB2 -0.14 0.27 0.12 -0.04 1.87 2.08 1mbhA48 LYS 113 HB3 -0.08 -0.03 0.17 -0.04 1.79 1.80 1mbhA48 LYS 113 HG2 0.04 -0.06 -0.33 -0.04 1.46 1.06 1mbhA48 LYS 113 HG3 0.04 0.04 -0.07 -0.04 1.46 1.44 1mbhA48 LYS 113 HD2 0.22 -0.00 0.03 -0.04 1.69 1.90 1mbhA48 LYS 113 HD3 0.48 -0.06 0.06 -0.04 1.68 2.12 1mbhA48 LYS 113 HE2 0.28 0.02 -0.02 -0.04 2.99 3.23 1mbhA48 LYS 113 HE3 0.11 0.02 -0.01 -0.04 2.99 3.07 1mbhA48 ARG 114 H -1.63 0.05 -0.13 -0.55 8.46 6.19 1mbhA48 ARG 114 HA -0.36 0.22 0.65 -0.75 4.34 4.09 1mbhA48 ARG 114 HB2 -0.43 0.07 0.06 -0.04 1.90 1.56 1mbhA48 ARG 114 HB3 -0.30 -0.19 0.18 -0.04 1.80 1.45 1mbhA48 ARG 114 HG2 -0.24 0.07 -0.10 -0.04 1.67 1.36 1mbhA48 ARG 114 HG3 -0.32 0.28 -0.72 -0.04 1.67 0.87 1mbhA48 ARG 114 HD2 -0.15 -0.11 -0.05 -0.04 3.22 2.87 1mbhA48 ARG 114 HD3 -0.19 -0.08 -0.06 -0.04 3.22 2.86 1mbhA48 TRP 115 H -0.53 0.28 -0.13 -0.55 7.97 7.04 1mbhA48 TRP 115 HA -0.03 0.05 0.46 -0.75 4.62 4.35 1mbhA48 TRP 115 HB2 0.01 0.15 0.14 -0.04 3.23 3.48 1mbhA48 TRP 115 HB3 0.02 -0.10 0.02 -0.04 3.23 3.14 1mbhA48 TRP 115 HD1 0.04 0.11 0.00 -0.04 7.22 7.33 1mbhA48 TRP 115 HE1 0.16 0.11 0.04 -0.04 10.20 10.47 1mbhA48 TRP 115 HE3 -0.04 -0.03 -0.19 -0.04 7.59 7.29 1mbhA48 TRP 115 HZ2 -0.07 0.09 0.05 -0.04 7.44 7.48 1mbhA48 TRP 115 HZ3 -0.28 0.07 -0.15 -0.04 7.13 6.72 1mbhA48 TRP 115 HH2 -1.14 0.11 -0.03 -0.04 7.19 6.10 1mbhA48 SER 116 H -0.04 0.43 -0.21 -0.55 8.46 8.09 1mbhA48 SER 116 HA 0.02 0.13 0.57 -0.75 4.49 4.46 1mbhA48 SER 116 HB2 -0.08 -0.04 -0.04 -0.04 3.95 3.75 1mbhA48 SER 116 HB3 -0.04 0.07 0.01 -0.04 3.93 3.92 1mbhA48 VAL 117 H -0.17 0.19 0.10 -0.55 8.24 7.82 1mbhA48 VAL 117 HA -0.31 0.15 0.51 -0.75 4.13 3.72 1mbhA48 VAL 117 HB -0.33 0.03 0.17 -0.04 2.12 1.95 1mbhA48 VAL 117 HG13 -0.56 0.03 -0.06 -0.04 0.97 0.34 1mbhA48 VAL 117 HG23 -0.27 0.02 0.05 -0.04 0.95 0.70 1mbhA48 ILE 118 H -0.13 0.31 0.11 -0.55 8.25 7.99 1mbhA48 ILE 118 HA 0.06 0.12 0.40 -0.75 4.18 4.01 1mbhA48 ILE 118 HB 0.14 -0.10 0.09 -0.04 1.89 1.98 1mbhA48 ILE 118 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 1mbhA48 ILE 118 HG13 -0.10 0.02 0.08 -0.04 1.21 1.17 1mbhA48 ILE 118 HG23 0.22 0.01 -0.13 -0.04 0.93 1.00 1mbhA48 ILE 118 HD13 -0.41 0.01 -0.14 -0.04 0.88 0.30 1mbhA48 ALA 119 H 0.05 -0.05 -0.39 -0.55 8.40 7.46 1mbhA48 ALA 119 HA 0.09 0.13 0.32 -0.75 4.34 4.12 1mbhA48 ALA 119 HB3 0.07 0.02 -0.18 -0.04 1.41 1.28 1mbhA48 LYS 120 H -0.12 0.40 -0.32 -0.55 8.42 7.82 1mbhA48 LYS 120 HA -0.02 0.01 0.29 -0.75 4.32 3.85 1mbhA48 LYS 120 HB2 -0.30 0.10 0.17 -0.04 1.87 1.80 1mbhA48 LYS 120 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.66 1mbhA48 LYS 120 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 1mbhA48 LYS 120 HG3 -0.06 0.03 0.06 -0.04 1.46 1.45 1mbhA48 LYS 120 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.50 1mbhA48 LYS 120 HD3 -0.13 -0.04 -0.11 -0.04 1.68 1.36 1mbhA48 LYS 120 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.84 1mbhA48 LYS 120 HE3 -0.07 0.04 -0.00 -0.04 2.99 2.91 1mbhA48 HIS 121 H -0.13 0.24 -0.56 -0.55 8.41 7.41 1mbhA48 HIS 121 HA 0.04 0.08 0.63 -0.75 4.63 4.62 1mbhA48 HIS 121 HB2 0.08 0.08 0.14 -0.04 3.26 3.52 1mbhA48 HIS 121 HB3 0.06 -0.07 0.04 -0.04 3.20 3.18 1mbhA48 HIS 121 HD2 0.24 -0.08 -0.06 -0.04 6.97 7.02 1mbhA48 HIS 121 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.66 1mbhA48 LEU 122 H 0.12 0.54 0.02 -0.55 8.37 8.49 1mbhA48 LEU 122 HA 0.07 0.03 0.56 -0.75 4.35 4.25 1mbhA48 LEU 122 HB2 0.12 0.07 0.17 -0.04 1.64 1.96 1mbhA48 LEU 122 HB3 0.03 -0.13 0.16 -0.04 1.64 1.66 1mbhA48 LEU 122 HG 0.24 -0.07 -0.01 -0.04 1.64 1.75 1mbhA48 LEU 122 HD13 0.08 0.03 0.00 -0.04 0.93 1.00 1mbhA48 LEU 122 HD23 0.17 0.02 -0.15 -0.04 0.89 0.89 1mbhA48 LYS 123 H 0.04 0.42 0.07 -0.55 8.42 8.39 1mbhA48 LYS 123 HA 0.00 0.09 0.37 -0.75 4.32 4.02 1mbhA48 LYS 123 HB2 0.01 -0.05 0.23 -0.04 1.87 2.01 1mbhA48 LYS 123 HB3 0.00 -0.01 0.10 -0.04 1.79 1.83 1mbhA48 LYS 123 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1mbhA48 LYS 123 HG3 0.05 0.18 -0.02 -0.04 1.46 1.63 1mbhA48 LYS 123 HD2 0.03 0.01 0.06 -0.04 1.69 1.76 1mbhA48 LYS 123 HD3 0.02 -0.05 0.08 -0.04 1.68 1.70 1mbhA48 LYS 123 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 1mbhA48 LYS 123 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1mbhA48 GLY 124 H -0.03 0.33 0.38 -0.55 8.43 8.56 1mbhA48 GLY 124 HA2 -0.06 0.23 0.43 -0.51 4.01 4.10 1mbhA48 GLY 124 HA3 -0.11 0.01 0.50 -0.51 4.01 3.89 1mbhA48 ARG 125 H -0.06 0.63 0.26 -0.55 8.46 8.74 1mbhA48 ARG 125 HA -0.07 0.10 1.02 -0.75 4.34 4.64 1mbhA48 ARG 125 HB2 0.00 0.06 0.17 -0.04 1.90 2.08 1mbhA48 ARG 125 HB3 0.08 -0.17 0.08 -0.04 1.80 1.75 1mbhA48 ARG 125 HG2 -0.45 -0.02 -0.21 -0.04 1.67 0.94 1mbhA48 ARG 125 HG3 -0.92 -0.05 -0.08 -0.04 1.67 0.59 1mbhA48 ARG 125 HD2 -0.15 -0.15 0.10 -0.04 3.22 2.97 1mbhA48 ARG 125 HD3 -0.34 0.17 -0.16 -0.04 3.22 2.86 1mbhA48 ILE 126 H 0.02 0.10 0.18 -0.55 8.25 8.00 1mbhA48 ILE 126 HA 0.03 0.25 0.54 -0.75 4.18 4.24 1mbhA48 ILE 126 HB 0.03 -0.02 0.11 -0.04 1.89 1.97 1mbhA48 ILE 126 HG12 0.02 0.08 0.10 -0.04 1.49 1.66 1mbhA48 ILE 126 HG13 0.04 -0.36 -0.12 -0.04 1.21 0.73 1mbhA48 ILE 126 HG23 0.01 0.05 -0.04 -0.04 0.93 0.91 1mbhA48 ILE 126 HD13 0.02 0.04 -0.05 -0.04 0.88 0.85 1mbhA48 GLY 127 H 0.05 0.23 0.09 -0.55 8.43 8.26 1mbhA48 GLY 127 HA2 0.17 -0.03 0.44 -0.51 4.01 4.08 1mbhA48 GLY 127 HA3 0.11 0.23 0.46 -0.51 4.01 4.29 1mbhA48 LYS 128 H 0.06 0.43 -0.25 -0.55 8.42 8.11 1mbhA48 LYS 128 HA -0.05 0.15 0.54 -0.75 4.32 4.20 1mbhA48 LYS 128 HB2 0.02 0.14 -0.30 -0.04 1.87 1.69 1mbhA48 LYS 128 HB3 0.02 -0.07 -0.04 -0.04 1.79 1.66 1mbhA48 LYS 128 HG2 -0.02 -0.04 -0.11 -0.04 1.46 1.25 1mbhA48 LYS 128 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1mbhA48 LYS 128 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1mbhA48 LYS 128 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1mbhA48 LYS 128 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1mbhA48 LYS 128 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.86 1mbhA48 GLN 129 H 0.06 0.16 0.07 -0.55 8.47 8.22 1mbhA48 GLN 129 HA 0.10 0.11 0.41 -0.75 4.36 4.23 1mbhA48 GLN 129 HB2 0.18 -0.05 0.19 -0.04 2.15 2.43 1mbhA48 GLN 129 HB3 0.37 0.13 0.07 -0.04 2.02 2.55 1mbhA48 GLN 129 HG2 0.10 0.06 0.08 -0.04 2.40 2.60 1mbhA48 GLN 129 HG3 0.06 -0.12 0.13 -0.04 2.39 2.42 1mbhA48 GLN 129 HE21 0.10 -0.06 0.07 -0.04 6.97 7.03 1mbhA48 GLN 129 HE22 -0.06 0.54 0.09 -0.04 7.69 8.22 1mbhA48 CYS 130 H 0.16 0.20 -0.10 -0.55 8.50 8.20 1mbhA48 CYS 130 HA 0.28 0.10 0.32 -0.75 4.58 4.53 1mbhA48 CYS 130 HB2 0.20 -0.09 -0.00 -0.04 2.97 3.04 1mbhA48 CYS 130 HB3 0.34 0.03 -0.09 -0.04 2.97 3.21 1mbhA48 ARG 131 H -0.46 0.01 -0.42 -0.55 8.46 7.03 1mbhA48 ARG 131 HA -2.30 -0.01 0.33 -0.75 4.34 1.60 1mbhA48 ARG 131 HB2 -1.04 -0.10 0.04 -0.04 1.90 0.75 1mbhA48 ARG 131 HB3 -0.41 0.19 0.12 -0.04 1.80 1.66 1mbhA48 ARG 131 HG2 -0.61 -0.06 0.05 -0.04 1.67 1.01 1mbhA48 ARG 131 HG3 -0.28 0.00 0.01 -0.04 1.67 1.36 1mbhA48 ARG 131 HD2 -0.10 0.02 -0.42 -0.04 3.22 2.67 1mbhA48 ARG 131 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 1mbhA48 GLU 132 H -0.23 0.49 -0.11 -0.55 8.60 8.21 1mbhA48 GLU 132 HA -0.15 0.06 0.29 -0.75 4.29 3.74 1mbhA48 GLU 132 HB2 -0.06 0.05 0.19 -0.04 2.09 2.23 1mbhA48 GLU 132 HB3 -0.11 0.01 -0.06 -0.04 1.99 1.79 1mbhA48 GLU 132 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1mbhA48 GLU 132 HG3 -0.08 0.02 -0.01 -0.04 2.34 2.22 1mbhA48 ARG 133 H -0.19 0.60 0.00 -0.55 8.46 8.32 1mbhA48 ARG 133 HA -0.43 -0.03 0.26 -0.75 4.34 3.38 1mbhA48 ARG 133 HB2 -0.88 0.01 0.06 -0.04 1.90 1.04 1mbhA48 ARG 133 HB3 -0.54 0.06 0.06 -0.04 1.80 1.34 1mbhA48 ARG 133 HG2 -1.94 -0.07 -0.07 -0.04 1.67 -0.45 1mbhA48 ARG 133 HG3 -0.57 0.04 -0.17 -0.04 1.67 0.93 1mbhA48 ARG 133 HD2 -0.35 0.01 0.03 -0.04 3.22 2.87 1mbhA48 ARG 133 HD3 -2.08 0.00 -0.01 -0.04 3.22 1.09 1mbhA48 TRP 134 H -0.18 0.42 -0.51 -0.55 7.97 7.16 1mbhA48 TRP 134 HA -0.23 0.08 0.54 -0.75 4.62 4.26 1mbhA48 TRP 134 HB2 -0.31 0.01 0.11 -0.04 3.23 3.00 1mbhA48 TRP 134 HB3 -0.59 -0.01 0.19 -0.04 3.23 2.79 1mbhA48 TRP 134 HD1 -0.63 -0.04 -0.05 -0.04 7.22 6.46 1mbhA48 TRP 134 HE1 0.02 -0.03 -0.00 -0.04 10.20 10.15 1mbhA48 TRP 134 HE3 -0.02 -0.04 -0.09 -0.04 7.59 7.40 1mbhA48 TRP 134 HZ2 0.03 -0.01 -0.08 -0.04 7.44 7.33 1mbhA48 TRP 134 HZ3 0.03 -0.05 -0.15 -0.04 7.13 6.92 1mbhA48 TRP 134 HH2 0.03 -0.07 -0.04 -0.04 7.19 7.06 1mbhA48 HIS 135 H -0.11 0.64 0.15 -0.55 8.41 8.54 1mbhA48 HIS 135 HA -0.07 0.05 0.42 -0.75 4.63 4.28 1mbhA48 HIS 135 HB2 -0.06 0.06 0.16 -0.04 3.26 3.37 1mbhA48 HIS 135 HB3 -0.01 -0.04 0.21 -0.04 3.20 3.32 1mbhA48 HIS 135 HD2 0.09 -0.03 0.07 -0.04 6.97 7.04 1mbhA48 HIS 135 HE1 0.34 0.01 -0.01 -0.04 7.75 8.05 1mbhA48 ASN 136 H -0.30 0.33 -0.86 -0.55 8.53 7.16 1mbhA48 ASN 136 HA -0.19 0.09 0.73 -0.75 4.76 4.64 1mbhA48 ASN 136 HB2 -0.73 0.12 -0.13 -0.04 2.88 2.09 1mbhA48 ASN 136 HB3 -0.76 -0.07 -0.11 -0.04 2.79 1.81 1mbhA48 ASN 136 HD21 -0.18 0.27 -0.58 -0.04 7.03 6.49 1mbhA48 ASN 136 HD22 -0.12 -0.14 -0.12 -0.04 7.74 7.32 1mbhA48 HIS 137 H -0.55 0.40 0.05 -0.55 8.41 7.76 1mbhA48 HIS 137 HA -0.17 0.10 0.63 -0.75 4.63 4.44 1mbhA48 HIS 137 HB2 -0.14 -0.05 0.20 -0.04 3.26 3.24 1mbhA48 HIS 137 HB3 -0.11 0.08 -0.04 -0.04 3.20 3.08 1mbhA48 HIS 137 HD2 -0.27 0.10 -0.00 -0.04 6.97 6.75 1mbhA48 HIS 137 HE1 -0.09 -0.03 -0.06 -0.04 7.75 7.53 1mbhA48 LEU 138 H -0.38 0.33 0.06 -0.55 8.37 7.83 1mbhA48 LEU 138 HA -0.38 -0.05 0.46 -0.75 4.35 3.62 1mbhA48 LEU 138 HB2 -0.26 0.17 -0.29 -0.04 1.64 1.22 1mbhA48 LEU 138 HB3 -0.66 -0.09 0.10 -0.04 1.64 0.95 1mbhA48 LEU 138 HG -0.26 -0.04 0.14 -0.04 1.64 1.44 1mbhA48 LEU 138 HD13 -0.12 0.01 0.03 -0.04 0.93 0.81 1mbhA48 LEU 138 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.69 1mbhA48 ASN 139 H -0.45 0.11 -0.04 -0.55 8.53 7.60 1mbhA48 ASN 139 HA -0.98 0.06 0.41 -0.75 4.76 3.51 1mbhA48 ASN 139 HB2 -0.61 0.18 -0.15 -0.04 2.88 2.25 1mbhA48 ASN 139 HB3 -0.26 -0.02 0.03 -0.04 2.79 2.49 1mbhA48 ASN 139 HD21 0.23 0.01 0.02 -0.04 7.03 7.26 1mbhA48 ASN 139 HD22 0.30 -0.01 -0.08 -0.04 7.74 7.91 1mbhA48 PRO 140 HA -0.05 0.14 0.50 -0.51 4.44 4.52 1mbhA48 PRO 140 HB2 0.03 0.02 0.07 -0.04 2.28 2.35 1mbhA48 PRO 140 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1mbhA48 PRO 140 HG2 0.13 -0.00 0.09 -0.04 2.03 2.20 1mbhA48 PRO 140 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1mbhA48 PRO 140 HD2 -0.18 0.16 0.03 -0.04 3.68 3.65 1mbhA48 PRO 140 HD3 -0.44 0.04 0.03 -0.04 3.65 3.24 1mbhA48 GLU 141 H 0.13 0.09 -0.02 -0.55 8.60 8.25 1mbhA48 GLU 141 HA 0.11 0.05 0.13 -0.75 4.29 3.83 1mbhA48 GLU 141 HB2 0.12 0.15 -0.23 -0.04 2.09 2.09 1mbhA48 GLU 141 HB3 0.12 0.04 -0.01 -0.04 1.99 2.10 1mbhA48 GLU 141 HG2 0.37 -0.10 -0.34 -0.04 2.34 2.24 1mbhA48 GLU 141 HG3 0.35 0.04 -0.14 -0.04 2.34 2.55