============================================================================= 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 16.851 -9.298 -11.423 -99.200 -91.000 TRP6 6 1.020 19.013 -8.592 -12.164 -99.200 -91.000 TYR 21 0.840 34.318 -4.875 -13.480 -99.200 -91.000 TRP 26 1.040 28.321 -9.989 -6.288 -99.200 -91.000 TRP6 26 1.020 27.599 -10.766 -8.431 -99.200 -91.000 HIS 32 0.900 30.402 -0.679 -13.781 -99.200 -91.000 TRP 45 1.040 26.733 -15.203 -11.692 -99.200 -91.000 TRP6 45 1.020 26.161 -14.891 -13.988 -99.200 -91.000 HIS 46 0.900 26.670 -16.619 -6.130 -99.200 -91.000 HIS 48 0.900 16.175 -17.404 -10.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mbhA44 LEU 90 HA -0.00 -0.02 0.15 -0.75 4.35 3.72 1mbhA44 LEU 90 HB2 0.01 0.01 -0.10 -0.04 1.64 1.51 1mbhA44 LEU 90 HB3 0.00 -0.10 0.02 -0.04 1.64 1.52 1mbhA44 LEU 90 HG 0.00 0.04 0.02 -0.04 1.64 1.66 1mbhA44 LEU 90 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1mbhA44 LEU 90 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1mbhA44 ILE 91 H -0.02 0.08 0.03 -0.55 8.25 7.79 1mbhA44 ILE 91 HA -0.03 0.11 0.55 -0.75 4.18 4.06 1mbhA44 ILE 91 HB -0.05 0.06 0.28 -0.04 1.89 2.15 1mbhA44 ILE 91 HG12 -0.02 -0.07 0.08 -0.04 1.49 1.44 1mbhA44 ILE 91 HG13 -0.03 0.01 0.07 -0.04 1.21 1.21 1mbhA44 ILE 91 HG23 -0.07 0.01 0.09 -0.04 0.93 0.92 1mbhA44 ILE 91 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 1mbhA44 LYS 92 H -0.01 0.60 0.01 -0.55 8.42 8.47 1mbhA44 LYS 92 HA -0.01 0.16 0.77 -0.75 4.32 4.48 1mbhA44 LYS 92 HB2 0.03 -0.05 -0.12 -0.04 1.87 1.68 1mbhA44 LYS 92 HB3 0.03 0.04 0.13 -0.04 1.79 1.95 1mbhA44 LYS 92 HG2 0.12 0.04 0.03 -0.04 1.46 1.60 1mbhA44 LYS 92 HG3 0.12 -0.06 -0.00 -0.04 1.46 1.47 1mbhA44 LYS 92 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.65 1mbhA44 LYS 92 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 1mbhA44 LYS 92 HE2 0.10 -0.08 -0.06 -0.04 2.99 2.91 1mbhA44 LYS 92 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 1mbhA44 GLY 93 H -0.08 0.14 -0.41 -0.55 8.43 7.54 1mbhA44 GLY 93 HA2 -0.01 0.09 0.45 -0.51 4.01 4.03 1mbhA44 GLY 93 HA3 -0.06 0.01 0.24 -0.51 4.01 3.69 1mbhA44 PRO 94 HA 0.13 0.01 0.38 -0.51 4.44 4.45 1mbhA44 PRO 94 HB2 0.04 0.04 0.02 -0.04 2.28 2.34 1mbhA44 PRO 94 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 1mbhA44 PRO 94 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1mbhA44 PRO 94 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1mbhA44 PRO 94 HD2 -0.01 0.06 0.19 -0.04 3.68 3.89 1mbhA44 PRO 94 HD3 0.02 0.16 0.22 -0.04 3.65 4.00 1mbhA44 TRP 95 H 0.39 0.07 0.18 -0.55 7.97 8.06 1mbhA44 TRP 95 HA 0.02 0.07 0.41 -0.75 4.62 4.37 1mbhA44 TRP 95 HB2 0.02 -0.01 0.12 -0.04 3.23 3.31 1mbhA44 TRP 95 HB3 0.03 -0.01 -0.03 -0.04 3.23 3.18 1mbhA44 TRP 95 HD1 0.04 0.02 0.02 -0.04 7.22 7.26 1mbhA44 TRP 95 HE1 0.03 -0.04 -0.05 -0.04 10.20 10.10 1mbhA44 TRP 95 HE3 0.07 -0.06 -0.07 -0.04 7.59 7.49 1mbhA44 TRP 95 HZ2 0.03 -0.14 -0.41 -0.04 7.44 6.88 1mbhA44 TRP 95 HZ3 0.10 0.05 -0.33 -0.04 7.13 6.92 1mbhA44 TRP 95 HH2 0.09 -0.01 -0.13 -0.04 7.19 7.09 1mbhA44 THR 96 H 0.16 0.12 0.21 -0.55 8.28 8.22 1mbhA44 THR 96 HA 0.10 0.26 0.88 -0.75 4.39 4.88 1mbhA44 THR 96 HB 0.04 0.01 0.14 -0.04 4.32 4.46 1mbhA44 THR 96 HG23 -0.01 0.08 -0.10 -0.04 1.22 1.15 1mbhA44 LYS 97 H 0.08 0.24 0.16 -0.55 8.42 8.35 1mbhA44 LYS 97 HA 0.11 0.11 0.38 -0.75 4.32 4.17 1mbhA44 LYS 97 HB2 0.05 0.07 0.13 -0.04 1.87 2.08 1mbhA44 LYS 97 HB3 0.05 -0.02 0.14 -0.04 1.79 1.92 1mbhA44 LYS 97 HG2 0.06 0.01 -0.25 -0.04 1.46 1.24 1mbhA44 LYS 97 HG3 0.07 0.01 0.04 -0.04 1.46 1.53 1mbhA44 LYS 97 HD2 0.04 0.03 0.01 -0.04 1.69 1.72 1mbhA44 LYS 97 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 1mbhA44 LYS 97 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 1mbhA44 LYS 97 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1mbhA44 GLU 98 H 0.07 0.08 -0.16 -0.55 8.60 8.05 1mbhA44 GLU 98 HA 0.07 0.11 0.41 -0.75 4.29 4.13 1mbhA44 GLU 98 HB2 0.04 0.01 0.10 -0.04 2.09 2.19 1mbhA44 GLU 98 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1mbhA44 GLU 98 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 1mbhA44 GLU 98 HG3 0.03 0.03 0.00 -0.04 2.34 2.36 1mbhA44 GLU 99 H 0.09 0.02 -0.21 -0.55 8.60 7.95 1mbhA44 GLU 99 HA 0.08 0.13 0.40 -0.75 4.29 4.14 1mbhA44 GLU 99 HB2 0.03 -0.15 0.20 -0.04 2.09 2.14 1mbhA44 GLU 99 HB3 0.11 0.04 0.01 -0.04 1.99 2.12 1mbhA44 GLU 99 HG2 -0.12 0.01 0.04 -0.04 2.34 2.23 1mbhA44 GLU 99 HG3 -0.43 0.04 0.01 -0.04 2.34 1.92 1mbhA44 ASP 100 H 0.34 0.56 -0.11 -0.55 8.40 8.65 1mbhA44 ASP 100 HA 0.42 0.02 0.37 -0.75 4.63 4.69 1mbhA44 ASP 100 HB2 0.22 0.06 0.13 -0.04 2.71 3.08 1mbhA44 ASP 100 HB3 0.19 -0.01 -0.04 -0.04 2.70 2.80 1mbhA44 GLN 101 H 0.17 0.50 -0.26 -0.55 8.47 8.33 1mbhA44 GLN 101 HA 0.13 -0.03 0.37 -0.75 4.36 4.08 1mbhA44 GLN 101 HB2 0.10 0.10 0.21 -0.04 2.15 2.52 1mbhA44 GLN 101 HB3 0.09 0.09 0.10 -0.04 2.02 2.25 1mbhA44 GLN 101 HG2 0.06 -0.02 0.01 -0.04 2.40 2.41 1mbhA44 GLN 101 HG3 0.07 -0.03 0.03 -0.04 2.39 2.42 1mbhA44 GLN 101 HE21 0.08 -0.01 0.05 -0.04 6.97 7.04 1mbhA44 GLN 101 HE22 0.07 -0.01 0.01 -0.04 7.69 7.72 1mbhA44 ARG 102 H 0.15 0.43 -0.26 -0.55 8.46 8.23 1mbhA44 ARG 102 HA 0.08 0.01 0.45 -0.75 4.34 4.13 1mbhA44 ARG 102 HB2 0.15 0.20 0.17 -0.04 1.90 2.38 1mbhA44 ARG 102 HB3 0.12 -0.02 0.01 -0.04 1.80 1.86 1mbhA44 ARG 102 HG2 0.07 -0.05 0.04 -0.04 1.67 1.68 1mbhA44 ARG 102 HG3 0.08 0.06 0.07 -0.04 1.67 1.84 1mbhA44 ARG 102 HD2 0.08 0.06 0.04 -0.04 3.22 3.35 1mbhA44 ARG 102 HD3 0.05 -0.02 0.03 -0.04 3.22 3.23 1mbhA44 VAL 103 H 0.23 0.35 -0.14 -0.55 8.24 8.13 1mbhA44 VAL 103 HA 0.11 -0.01 0.36 -0.75 4.13 3.83 1mbhA44 VAL 103 HB 0.27 0.12 0.16 -0.04 2.12 2.63 1mbhA44 VAL 103 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 1mbhA44 VAL 103 HG23 0.43 0.04 0.00 -0.04 0.95 1.38 1mbhA44 ILE 104 H 0.17 0.60 -0.11 -0.55 8.25 8.36 1mbhA44 ILE 104 HA -0.08 -0.01 0.32 -0.75 4.18 3.66 1mbhA44 ILE 104 HB 0.15 0.17 0.16 -0.04 1.89 2.32 1mbhA44 ILE 104 HG12 0.59 -0.06 0.01 -0.04 1.49 1.98 1mbhA44 ILE 104 HG13 0.44 0.11 0.03 -0.04 1.21 1.75 1mbhA44 ILE 104 HG23 0.20 -0.02 -0.10 -0.04 0.93 0.97 1mbhA44 ILE 104 HD13 0.17 -0.02 -0.05 -0.04 0.88 0.94 1mbhA44 GLU 105 H 0.05 0.43 -0.16 -0.55 8.60 8.37 1mbhA44 GLU 105 HA -0.01 0.03 0.39 -0.75 4.29 3.96 1mbhA44 GLU 105 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 1mbhA44 GLU 105 HB3 0.02 0.08 0.19 -0.04 1.99 2.24 1mbhA44 GLU 105 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 1mbhA44 GLU 105 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1mbhA44 LEU 106 H 0.01 0.71 0.04 -0.55 8.37 8.58 1mbhA44 LEU 106 HA 0.02 -0.02 0.38 -0.75 4.35 3.98 1mbhA44 LEU 106 HB2 0.06 0.09 0.12 -0.04 1.64 1.87 1mbhA44 LEU 106 HB3 0.21 -0.10 0.04 -0.04 1.64 1.76 1mbhA44 LEU 106 HG 0.08 0.08 0.12 -0.04 1.64 1.88 1mbhA44 LEU 106 HD13 0.18 -0.02 -0.10 -0.04 0.93 0.95 1mbhA44 LEU 106 HD23 0.19 -0.02 0.01 -0.04 0.89 1.03 1mbhA44 VAL 107 H -0.22 0.70 -0.26 -0.55 8.24 7.92 1mbhA44 VAL 107 HA -0.35 0.01 0.45 -0.75 4.13 3.48 1mbhA44 VAL 107 HB -0.88 0.15 0.09 -0.04 2.12 1.44 1mbhA44 VAL 107 HG13 -0.74 -0.04 -0.30 -0.04 0.97 -0.15 1mbhA44 VAL 107 HG23 -0.77 -0.02 -0.05 -0.04 0.95 0.07 1mbhA44 GLN 108 H -0.16 0.55 -0.07 -0.55 8.47 8.25 1mbhA44 GLN 108 HA -0.05 -0.02 0.35 -0.75 4.36 3.90 1mbhA44 GLN 108 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 1mbhA44 GLN 108 HB3 -0.04 0.06 0.14 -0.04 2.02 2.14 1mbhA44 GLN 108 HG2 -0.03 -0.03 -0.08 -0.04 2.40 2.21 1mbhA44 GLN 108 HG3 0.01 0.04 0.07 -0.04 2.39 2.47 1mbhA44 GLN 108 HE21 0.07 0.54 -0.00 -0.04 6.97 7.53 1mbhA44 GLN 108 HE22 0.05 -0.15 -0.03 -0.04 7.69 7.52 1mbhA44 LYS 109 H -0.12 0.30 -0.52 -0.55 8.42 7.53 1mbhA44 LYS 109 HA -0.16 0.02 0.49 -0.75 4.32 3.93 1mbhA44 LYS 109 HB2 -0.18 0.02 0.05 -0.04 1.87 1.72 1mbhA44 LYS 109 HB3 -0.34 0.01 0.20 -0.04 1.79 1.61 1mbhA44 LYS 109 HG2 -0.62 0.00 -0.17 -0.04 1.46 0.63 1mbhA44 LYS 109 HG3 -0.25 -0.02 0.01 -0.04 1.46 1.15 1mbhA44 LYS 109 HD2 -0.31 -0.01 -0.02 -0.04 1.69 1.31 1mbhA44 LYS 109 HD3 -0.44 -0.04 -0.03 -0.04 1.68 1.13 1mbhA44 LYS 109 HE2 -0.14 -0.04 -0.03 -0.04 2.99 2.74 1mbhA44 LYS 109 HE3 -0.16 -0.02 -0.02 -0.04 2.99 2.75 1mbhA44 TYR 110 H -0.12 0.61 0.18 -0.55 8.29 8.41 1mbhA44 TYR 110 HA -0.09 -0.00 0.53 -0.75 4.56 4.25 1mbhA44 TYR 110 HB2 -0.21 0.09 0.25 -0.04 3.06 3.15 1mbhA44 TYR 110 HB3 -0.17 -0.06 0.04 -0.04 2.98 2.76 1mbhA44 TYR 110 HD2 -0.05 0.06 0.06 -0.04 7.15 7.18 1mbhA44 TYR 110 HE2 0.08 -0.02 -0.01 -0.04 6.85 6.86 1mbhA44 GLY 111 H -0.14 0.14 0.24 -0.55 8.43 8.12 1mbhA44 GLY 111 HA2 -0.13 0.18 0.29 -0.51 4.01 3.83 1mbhA44 GLY 111 HA3 -0.12 0.08 0.73 -0.51 4.01 4.19 1mbhA44 PRO 112 HA -0.62 0.10 0.42 -0.51 4.44 3.83 1mbhA44 PRO 112 HB2 0.44 -0.01 0.17 -0.04 2.28 2.83 1mbhA44 PRO 112 HB3 0.32 0.05 0.08 -0.04 2.02 2.43 1mbhA44 PRO 112 HG2 0.12 0.00 0.00 -0.04 2.03 2.11 1mbhA44 PRO 112 HG3 0.16 0.06 0.03 -0.04 2.03 2.24 1mbhA44 PRO 112 HD2 -0.05 0.11 0.13 -0.04 3.68 3.84 1mbhA44 PRO 112 HD3 -0.04 0.19 0.13 -0.04 3.65 3.89 1mbhA44 LYS 113 H -0.54 0.42 -1.05 -0.55 8.42 6.69 1mbhA44 LYS 113 HA -0.30 0.10 0.70 -0.75 4.32 4.06 1mbhA44 LYS 113 HB2 -0.15 0.09 -0.15 -0.04 1.87 1.62 1mbhA44 LYS 113 HB3 -0.09 -0.12 0.07 -0.04 1.79 1.61 1mbhA44 LYS 113 HG2 -0.04 -0.06 -0.64 -0.04 1.46 0.68 1mbhA44 LYS 113 HG3 -0.02 0.03 -0.12 -0.04 1.46 1.31 1mbhA44 LYS 113 HD2 0.11 0.05 0.11 -0.04 1.69 1.92 1mbhA44 LYS 113 HD3 0.10 0.04 -0.07 -0.04 1.68 1.71 1mbhA44 LYS 113 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1mbhA44 LYS 113 HE3 0.02 -0.10 0.03 -0.04 2.99 2.91 1mbhA44 ARG 114 H -0.13 0.16 0.12 -0.55 8.46 8.05 1mbhA44 ARG 114 HA -0.09 -0.01 0.37 -0.75 4.34 3.86 1mbhA44 ARG 114 HB2 -0.26 0.27 0.04 -0.04 1.90 1.90 1mbhA44 ARG 114 HB3 -0.18 -0.06 0.19 -0.04 1.80 1.70 1mbhA44 ARG 114 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.56 1mbhA44 ARG 114 HG3 -0.12 -0.03 -0.27 -0.04 1.67 1.20 1mbhA44 ARG 114 HD2 -0.08 -0.03 0.00 -0.04 3.22 3.07 1mbhA44 ARG 114 HD3 -0.05 0.03 -0.04 -0.04 3.22 3.13 1mbhA44 TRP 115 H 0.03 0.14 -0.14 -0.55 7.97 7.45 1mbhA44 TRP 115 HA -0.06 0.19 0.25 -0.75 4.62 4.25 1mbhA44 TRP 115 HB2 -0.01 -0.06 0.03 -0.04 3.23 3.15 1mbhA44 TRP 115 HB3 0.01 0.00 0.07 -0.04 3.23 3.27 1mbhA44 TRP 115 HD1 0.01 -0.08 -0.03 -0.04 7.22 7.08 1mbhA44 TRP 115 HE1 0.10 0.22 -0.02 -0.04 10.20 10.45 1mbhA44 TRP 115 HE3 -0.01 -0.14 -0.15 -0.04 7.59 7.25 1mbhA44 TRP 115 HZ2 0.25 0.07 0.02 -0.04 7.44 7.75 1mbhA44 TRP 115 HZ3 -0.16 -0.01 -0.13 -0.04 7.13 6.79 1mbhA44 TRP 115 HH2 -0.51 0.02 -0.04 -0.04 7.19 6.62 1mbhA44 SER 116 H 0.05 0.06 -0.47 -0.55 8.46 7.55 1mbhA44 SER 116 HA 0.02 0.01 0.45 -0.75 4.49 4.22 1mbhA44 SER 116 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1mbhA44 SER 116 HB3 -0.05 0.05 0.01 -0.04 3.93 3.90 1mbhA44 VAL 117 H -0.18 0.37 -0.19 -0.55 8.24 7.69 1mbhA44 VAL 117 HA -0.37 0.06 0.45 -0.75 4.13 3.51 1mbhA44 VAL 117 HB -0.54 0.21 0.20 -0.04 2.12 1.95 1mbhA44 VAL 117 HG13 -0.77 0.01 -0.06 -0.04 0.97 0.10 1mbhA44 VAL 117 HG23 -0.25 -0.03 0.06 -0.04 0.95 0.69 1mbhA44 ILE 118 H -0.24 0.27 -0.08 -0.55 8.25 7.65 1mbhA44 ILE 118 HA -0.03 0.08 0.36 -0.75 4.18 3.83 1mbhA44 ILE 118 HB 0.16 -0.01 0.09 -0.04 1.89 2.09 1mbhA44 ILE 118 HG12 -0.00 -0.02 -0.09 -0.04 1.49 1.34 1mbhA44 ILE 118 HG13 -0.23 -0.01 0.01 -0.04 1.21 0.94 1mbhA44 ILE 118 HG23 0.23 0.01 -0.15 -0.04 0.93 0.98 1mbhA44 ILE 118 HD13 -0.55 0.03 -0.08 -0.04 0.88 0.24 1mbhA44 ALA 119 H 0.03 0.55 -0.25 -0.55 8.40 8.19 1mbhA44 ALA 119 HA 0.09 0.10 0.39 -0.75 4.34 4.16 1mbhA44 ALA 119 HB3 0.05 -0.02 0.06 -0.04 1.41 1.47 1mbhA44 LYS 120 H -0.16 0.49 -0.20 -0.55 8.42 7.99 1mbhA44 LYS 120 HA -0.03 -0.05 0.39 -0.75 4.32 3.87 1mbhA44 LYS 120 HB2 -0.32 0.17 0.20 -0.04 1.87 1.88 1mbhA44 LYS 120 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.68 1mbhA44 LYS 120 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.38 1mbhA44 LYS 120 HG3 -0.08 0.12 0.12 -0.04 1.46 1.57 1mbhA44 LYS 120 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1mbhA44 LYS 120 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.54 1mbhA44 LYS 120 HE2 -0.12 -0.01 -0.18 -0.04 2.99 2.63 1mbhA44 LYS 120 HE3 -0.17 0.06 0.02 -0.04 2.99 2.86 1mbhA44 HIS 121 H -0.23 0.34 -0.40 -0.55 8.41 7.56 1mbhA44 HIS 121 HA 0.02 0.05 0.53 -0.75 4.63 4.48 1mbhA44 HIS 121 HB2 0.05 0.10 0.10 -0.04 3.26 3.48 1mbhA44 HIS 121 HB3 0.05 -0.06 0.06 -0.04 3.20 3.22 1mbhA44 HIS 121 HD2 0.14 -0.06 -0.09 -0.04 6.97 6.92 1mbhA44 HIS 121 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 1mbhA44 LEU 122 H 0.08 0.33 -0.11 -0.55 8.37 8.11 1mbhA44 LEU 122 HA 0.08 0.04 0.56 -0.75 4.35 4.28 1mbhA44 LEU 122 HB2 0.11 0.10 0.14 -0.04 1.64 1.95 1mbhA44 LEU 122 HB3 0.04 -0.05 -0.06 -0.04 1.64 1.53 1mbhA44 LEU 122 HG 0.08 -0.01 0.04 -0.04 1.64 1.72 1mbhA44 LEU 122 HD13 0.17 0.00 -0.13 -0.04 0.93 0.93 1mbhA44 LEU 122 HD23 0.31 -0.02 -0.08 -0.04 0.89 1.05 1mbhA44 LYS 123 H 0.02 0.61 0.07 -0.55 8.42 8.57 1mbhA44 LYS 123 HA -0.00 -0.08 0.37 -0.75 4.32 3.86 1mbhA44 LYS 123 HB2 -0.00 0.22 0.18 -0.04 1.87 2.23 1mbhA44 LYS 123 HB3 -0.00 -0.10 0.03 -0.04 1.79 1.68 1mbhA44 LYS 123 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.38 1mbhA44 LYS 123 HG3 0.04 0.06 -0.72 -0.04 1.46 0.79 1mbhA44 LYS 123 HD2 0.01 -0.10 -0.03 -0.04 1.69 1.53 1mbhA44 LYS 123 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1mbhA44 LYS 123 HE2 0.04 0.19 -0.10 -0.04 2.99 3.08 1mbhA44 LYS 123 HE3 0.01 0.01 -0.05 -0.04 2.99 2.93 1mbhA44 GLY 124 H -0.02 0.11 0.08 -0.55 8.43 8.05 1mbhA44 GLY 124 HA2 -0.05 -0.04 0.34 -0.51 4.01 3.75 1mbhA44 GLY 124 HA3 -0.08 0.20 0.60 -0.51 4.01 4.22 1mbhA44 ARG 125 H -0.03 0.09 -0.48 -0.55 8.46 7.49 1mbhA44 ARG 125 HA -0.05 0.16 0.79 -0.75 4.34 4.50 1mbhA44 ARG 125 HB2 0.00 -0.00 -0.02 -0.04 1.90 1.84 1mbhA44 ARG 125 HB3 0.11 -0.05 -0.06 -0.04 1.80 1.76 1mbhA44 ARG 125 HG2 -0.30 0.05 -0.64 -0.04 1.67 0.73 1mbhA44 ARG 125 HG3 -0.59 -0.01 -0.16 -0.04 1.67 0.87 1mbhA44 ARG 125 HD2 -1.86 -0.06 -0.08 -0.04 3.22 1.17 1mbhA44 ARG 125 HD3 -0.29 -0.11 0.01 -0.04 3.22 2.80 1mbhA44 ILE 126 H 0.03 0.19 0.02 -0.55 8.25 7.94 1mbhA44 ILE 126 HA 0.04 0.16 0.44 -0.75 4.18 4.07 1mbhA44 ILE 126 HB 0.03 -0.06 0.13 -0.04 1.89 1.95 1mbhA44 ILE 126 HG12 0.03 0.14 0.04 -0.04 1.49 1.65 1mbhA44 ILE 126 HG13 0.05 -0.35 -0.09 -0.04 1.21 0.77 1mbhA44 ILE 126 HG23 0.01 0.05 -0.01 -0.04 0.93 0.94 1mbhA44 ILE 126 HD13 0.02 0.04 -0.01 -0.04 0.88 0.88 1mbhA44 GLY 127 H 0.05 0.18 0.11 -0.55 8.43 8.23 1mbhA44 GLY 127 HA2 0.16 0.16 0.23 -0.51 4.01 4.06 1mbhA44 GLY 127 HA3 0.10 0.04 0.20 -0.51 4.01 3.84 1mbhA44 LYS 128 H 0.02 0.06 -0.27 -0.55 8.42 7.67 1mbhA44 LYS 128 HA -0.09 0.10 0.33 -0.75 4.32 3.91 1mbhA44 LYS 128 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 1mbhA44 LYS 128 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1mbhA44 LYS 128 HG2 -0.00 0.05 -0.06 -0.04 1.46 1.40 1mbhA44 LYS 128 HG3 -0.01 0.04 -0.30 -0.04 1.46 1.15 1mbhA44 LYS 128 HD2 -0.08 -0.03 0.05 -0.04 1.69 1.59 1mbhA44 LYS 128 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 1mbhA44 LYS 128 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1mbhA44 LYS 128 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1mbhA44 GLN 129 H 0.06 0.04 -0.28 -0.55 8.47 7.75 1mbhA44 GLN 129 HA 0.15 0.08 0.33 -0.75 4.36 4.17 1mbhA44 GLN 129 HB2 0.22 0.01 0.04 -0.04 2.15 2.38 1mbhA44 GLN 129 HB3 0.58 0.07 -0.05 -0.04 2.02 2.58 1mbhA44 GLN 129 HG2 0.18 0.05 -0.02 -0.04 2.40 2.57 1mbhA44 GLN 129 HG3 0.09 -0.14 0.00 -0.04 2.39 2.31 1mbhA44 GLN 129 HE21 0.02 -0.26 -0.04 -0.04 6.97 6.66 1mbhA44 GLN 129 HE22 -0.03 0.64 0.03 -0.04 7.69 8.29 1mbhA44 CYS 130 H 0.17 0.52 -0.21 -0.55 8.50 8.43 1mbhA44 CYS 130 HA 0.28 0.03 0.26 -0.75 4.58 4.40 1mbhA44 CYS 130 HB2 0.22 -0.01 0.02 -0.04 2.97 3.15 1mbhA44 CYS 130 HB3 0.47 -0.00 -0.08 -0.04 2.97 3.32 1mbhA44 ARG 131 H -0.48 0.57 -0.26 -0.55 8.46 7.74 1mbhA44 ARG 131 HA -2.71 0.04 0.37 -0.75 4.34 1.28 1mbhA44 ARG 131 HB2 -1.28 -0.04 0.08 -0.04 1.90 0.62 1mbhA44 ARG 131 HB3 -0.52 0.03 0.14 -0.04 1.80 1.42 1mbhA44 ARG 131 HG2 -0.70 0.03 0.01 -0.04 1.67 0.97 1mbhA44 ARG 131 HG3 -0.47 -0.08 -0.02 -0.04 1.67 1.07 1mbhA44 ARG 131 HD2 -0.25 -0.05 -0.07 -0.04 3.22 2.81 1mbhA44 ARG 131 HD3 -0.26 0.06 -0.49 -0.04 3.22 2.48 1mbhA44 GLU 132 H -0.27 0.63 0.01 -0.55 8.60 8.42 1mbhA44 GLU 132 HA -0.12 0.06 0.29 -0.75 4.29 3.77 1mbhA44 GLU 132 HB2 -0.10 0.00 0.01 -0.04 2.09 1.96 1mbhA44 GLU 132 HB3 -0.11 0.03 0.12 -0.04 1.99 1.99 1mbhA44 GLU 132 HG2 -0.07 0.11 0.14 -0.04 2.34 2.48 1mbhA44 GLU 132 HG3 -0.11 -0.01 -0.28 -0.04 2.34 1.90 1mbhA44 ARG 133 H -0.25 0.66 -0.19 -0.55 8.46 8.12 1mbhA44 ARG 133 HA -0.39 -0.07 0.28 -0.75 4.34 3.41 1mbhA44 ARG 133 HB2 -1.18 0.01 0.05 -0.04 1.90 0.74 1mbhA44 ARG 133 HB3 -0.59 0.13 0.04 -0.04 1.80 1.34 1mbhA44 ARG 133 HG2 -2.05 -0.07 -0.05 -0.04 1.67 -0.54 1mbhA44 ARG 133 HG3 -0.50 0.03 -0.14 -0.04 1.67 1.01 1mbhA44 ARG 133 HD2 -0.38 -0.02 0.10 -0.04 3.22 2.88 1mbhA44 ARG 133 HD3 -1.67 0.00 0.02 -0.04 3.22 1.52 1mbhA44 TRP 134 H -0.08 0.35 -0.45 -0.55 7.97 7.24 1mbhA44 TRP 134 HA -0.15 0.12 0.58 -0.75 4.62 4.41 1mbhA44 TRP 134 HB2 -0.03 0.03 0.12 -0.04 3.23 3.31 1mbhA44 TRP 134 HB3 -0.14 0.06 0.11 -0.04 3.23 3.22 1mbhA44 TRP 134 HD1 -0.10 0.00 -0.08 -0.04 7.22 7.01 1mbhA44 TRP 134 HE1 0.01 0.00 -0.13 -0.04 10.20 10.04 1mbhA44 TRP 134 HE3 -0.01 -0.02 -0.10 -0.04 7.59 7.43 1mbhA44 TRP 134 HZ2 0.02 -0.08 -0.13 -0.04 7.44 7.21 1mbhA44 TRP 134 HZ3 0.03 -0.05 -0.09 -0.04 7.13 6.97 1mbhA44 TRP 134 HH2 0.03 -0.07 -0.01 -0.04 7.19 7.10 1mbhA44 HIS 135 H 0.04 0.52 0.00 -0.55 8.41 8.43 1mbhA44 HIS 135 HA -0.11 0.09 0.52 -0.75 4.63 4.38 1mbhA44 HIS 135 HB2 -0.11 -0.03 0.10 -0.04 3.26 3.19 1mbhA44 HIS 135 HB3 -0.06 -0.06 0.17 -0.04 3.20 3.21 1mbhA44 HIS 135 HD2 0.01 0.12 0.04 -0.04 6.97 7.09 1mbhA44 HIS 135 HE1 0.20 -0.02 -0.01 -0.04 7.75 7.87 1mbhA44 ASN 136 H -0.26 0.36 -0.89 -0.55 8.53 7.19 1mbhA44 ASN 136 HA -0.25 0.06 0.64 -0.75 4.76 4.46 1mbhA44 ASN 136 HB2 -0.43 0.17 -0.05 -0.04 2.88 2.53 1mbhA44 ASN 136 HB3 -1.15 -0.10 0.01 -0.04 2.79 1.52 1mbhA44 ASN 136 HD21 -0.16 0.36 -0.47 -0.04 7.03 6.72 1mbhA44 ASN 136 HD22 -0.14 -0.17 -0.11 -0.04 7.74 7.29 1mbhA44 HIS 137 H -0.46 0.23 0.09 -0.55 8.41 7.72 1mbhA44 HIS 137 HA -0.13 0.11 0.59 -0.75 4.63 4.45 1mbhA44 HIS 137 HB2 -0.16 -0.11 0.24 -0.04 3.26 3.19 1mbhA44 HIS 137 HB3 -0.11 -0.02 0.07 -0.04 3.20 3.09 1mbhA44 HIS 137 HD2 -0.22 0.08 0.10 -0.04 6.97 6.88 1mbhA44 HIS 137 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.62 1mbhA44 LEU 138 H -0.12 0.11 0.19 -0.55 8.37 8.00 1mbhA44 LEU 138 HA -0.25 0.10 0.72 -0.75 4.35 4.16 1mbhA44 LEU 138 HB2 -0.27 -0.03 0.05 -0.04 1.64 1.35 1mbhA44 LEU 138 HB3 -0.13 -0.03 0.06 -0.04 1.64 1.49 1mbhA44 LEU 138 HG -0.30 0.12 0.19 -0.04 1.64 1.61 1mbhA44 LEU 138 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1mbhA44 LEU 138 HD23 -0.04 -0.03 0.05 -0.04 0.89 0.82 1mbhA44 ASN 139 H -0.43 0.08 0.06 -0.55 8.53 7.70 1mbhA44 ASN 139 HA -1.92 0.08 0.49 -0.75 4.76 2.65 1mbhA44 ASN 139 HB2 -0.63 0.24 -0.34 -0.04 2.88 2.10 1mbhA44 ASN 139 HB3 -0.37 -0.05 0.07 -0.04 2.79 2.40 1mbhA44 ASN 139 HD21 0.11 -0.04 -0.08 -0.04 7.03 6.97 1mbhA44 ASN 139 HD22 -0.12 -0.00 -0.07 -0.04 7.74 7.50 1mbhA44 PRO 140 HA -0.05 0.11 0.49 -0.51 4.44 4.48 1mbhA44 PRO 140 HB2 0.07 0.06 0.01 -0.04 2.28 2.38 1mbhA44 PRO 140 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1mbhA44 PRO 140 HG2 0.19 0.01 0.08 -0.04 2.03 2.27 1mbhA44 PRO 140 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1mbhA44 PRO 140 HD2 -0.86 0.19 -0.02 -0.04 3.68 2.94 1mbhA44 PRO 140 HD3 -0.39 -0.03 0.10 -0.04 3.65 3.29 1mbhA44 GLU 141 H 0.41 0.11 -0.06 -0.55 8.60 8.50 1mbhA44 GLU 141 HA 0.37 0.05 0.10 -0.75 4.29 4.06 1mbhA44 GLU 141 HB2 0.30 0.10 -0.61 -0.04 2.09 1.84 1mbhA44 GLU 141 HB3 0.17 0.04 0.10 -0.04 1.99 2.25 1mbhA44 GLU 141 HG2 0.13 0.05 -0.11 -0.04 2.34 2.37 1mbhA44 GLU 141 HG3 0.48 -0.05 -0.16 -0.04 2.34 2.57