============================================================================= 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 16.729 -9.467 -11.612 -99.200 -91.000 TRP6 6 1.020 18.894 -8.714 -12.308 -99.200 -91.000 TYR 21 0.840 34.150 -4.536 -13.661 -99.200 -91.000 TRP 26 1.040 27.851 -9.969 -5.809 -99.200 -91.000 TRP6 26 1.020 27.443 -10.747 -8.033 -99.200 -91.000 HIS 32 0.900 30.446 -0.581 -13.471 -99.200 -91.000 TRP 45 1.040 26.627 -14.822 -10.889 -99.200 -91.000 TRP6 45 1.020 26.352 -14.449 -13.225 -99.200 -91.000 HIS 46 0.900 26.951 -16.338 -6.197 -99.200 -91.000 HIS 48 0.900 16.645 -16.696 -10.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mbhA49 LEU 90 HA 0.13 -0.14 0.13 -0.75 4.35 3.71 1mbhA49 LEU 90 HB2 0.44 0.00 -0.01 -0.04 1.64 2.03 1mbhA49 LEU 90 HB3 0.14 -0.03 0.04 -0.04 1.64 1.75 1mbhA49 LEU 90 HG 0.13 -0.01 0.05 -0.04 1.64 1.78 1mbhA49 LEU 90 HD13 0.23 0.02 -0.02 -0.04 0.93 1.12 1mbhA49 LEU 90 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.75 1mbhA49 ILE 91 H 0.07 0.09 0.02 -0.55 8.25 7.88 1mbhA49 ILE 91 HA 0.06 0.11 0.60 -0.75 4.18 4.19 1mbhA49 ILE 91 HB 0.02 -0.03 0.23 -0.04 1.89 2.07 1mbhA49 ILE 91 HG12 0.03 0.00 0.04 -0.04 1.49 1.52 1mbhA49 ILE 91 HG13 0.02 -0.01 0.03 -0.04 1.21 1.22 1mbhA49 ILE 91 HG23 0.01 -0.00 0.01 -0.04 0.93 0.91 1mbhA49 ILE 91 HD13 0.03 0.02 -0.11 -0.04 0.88 0.79 1mbhA49 LYS 92 H 0.08 0.50 0.08 -0.55 8.42 8.53 1mbhA49 LYS 92 HA -0.04 0.05 0.42 -0.75 4.32 3.99 1mbhA49 LYS 92 HB2 -0.06 -0.01 -0.45 -0.04 1.87 1.31 1mbhA49 LYS 92 HB3 -0.27 -0.04 0.07 -0.04 1.79 1.51 1mbhA49 LYS 92 HG2 -0.11 0.07 0.15 -0.04 1.46 1.53 1mbhA49 LYS 92 HG3 -0.24 0.01 0.00 -0.04 1.46 1.20 1mbhA49 LYS 92 HD2 -0.29 -0.08 0.01 -0.04 1.69 1.29 1mbhA49 LYS 92 HD3 -0.12 0.00 -0.10 -0.04 1.68 1.42 1mbhA49 LYS 92 HE2 -0.11 0.03 0.01 -0.04 2.99 2.88 1mbhA49 LYS 92 HE3 -0.20 0.01 -0.01 -0.04 2.99 2.74 1mbhA49 GLY 93 H 0.02 0.07 0.11 -0.55 8.43 8.09 1mbhA49 GLY 93 HA2 0.03 0.05 0.36 -0.51 4.01 3.94 1mbhA49 GLY 93 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 1mbhA49 PRO 94 HA 0.11 0.13 0.51 -0.51 4.44 4.67 1mbhA49 PRO 94 HB2 0.04 0.03 0.21 -0.04 2.28 2.52 1mbhA49 PRO 94 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 1mbhA49 PRO 94 HG2 0.04 0.07 0.08 -0.04 2.03 2.17 1mbhA49 PRO 94 HG3 0.03 0.00 0.10 -0.04 2.03 2.11 1mbhA49 PRO 94 HD2 0.04 0.14 0.19 -0.04 3.68 4.00 1mbhA49 PRO 94 HD3 0.03 0.05 0.22 -0.04 3.65 3.91 1mbhA49 TRP 95 H 0.19 0.24 -1.05 -0.55 7.97 6.80 1mbhA49 TRP 95 HA 0.02 0.09 0.26 -0.75 4.62 4.23 1mbhA49 TRP 95 HB2 0.01 0.14 -0.39 -0.04 3.23 2.95 1mbhA49 TRP 95 HB3 0.03 -0.11 0.09 -0.04 3.23 3.20 1mbhA49 TRP 95 HD1 0.04 0.15 -0.10 -0.04 7.22 7.27 1mbhA49 TRP 95 HE1 0.02 -0.05 -0.07 -0.04 10.20 10.06 1mbhA49 TRP 95 HE3 0.06 -0.04 -0.04 -0.04 7.59 7.53 1mbhA49 TRP 95 HZ2 -0.00 -0.10 -0.32 -0.04 7.44 6.97 1mbhA49 TRP 95 HZ3 0.09 0.01 -0.30 -0.04 7.13 6.89 1mbhA49 TRP 95 HH2 0.05 -0.03 -0.13 -0.04 7.19 7.04 1mbhA49 THR 96 H 0.29 0.16 0.14 -0.55 8.28 8.33 1mbhA49 THR 96 HA 0.10 0.25 0.85 -0.75 4.39 4.83 1mbhA49 THR 96 HB 0.03 -0.01 0.09 -0.04 4.32 4.39 1mbhA49 THR 96 HG23 -0.03 0.07 -0.25 -0.04 1.22 0.96 1mbhA49 LYS 97 H 0.08 0.26 0.15 -0.55 8.42 8.36 1mbhA49 LYS 97 HA 0.12 0.12 0.36 -0.75 4.32 4.16 1mbhA49 LYS 97 HB2 0.06 0.09 0.15 -0.04 1.87 2.12 1mbhA49 LYS 97 HB3 0.05 -0.02 0.11 -0.04 1.79 1.90 1mbhA49 LYS 97 HG2 0.06 -0.02 -0.11 -0.04 1.46 1.35 1mbhA49 LYS 97 HG3 0.06 0.03 0.07 -0.04 1.46 1.58 1mbhA49 LYS 97 HD2 0.03 0.04 0.03 -0.04 1.69 1.74 1mbhA49 LYS 97 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 1mbhA49 LYS 97 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1mbhA49 LYS 97 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 1mbhA49 GLU 98 H 0.07 0.10 -0.18 -0.55 8.60 8.05 1mbhA49 GLU 98 HA 0.07 0.11 0.39 -0.75 4.29 4.10 1mbhA49 GLU 98 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1mbhA49 GLU 98 HB3 0.04 -0.03 0.05 -0.04 1.99 2.01 1mbhA49 GLU 98 HG2 0.05 -0.00 -0.06 -0.04 2.34 2.29 1mbhA49 GLU 98 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1mbhA49 GLU 99 H 0.10 0.10 -0.18 -0.55 8.60 8.07 1mbhA49 GLU 99 HA 0.11 0.09 0.41 -0.75 4.29 4.15 1mbhA49 GLU 99 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.13 1mbhA49 GLU 99 HB3 0.09 0.04 -0.04 -0.04 1.99 2.04 1mbhA49 GLU 99 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.29 1mbhA49 GLU 99 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 1mbhA49 ASP 100 H 0.32 0.51 -0.12 -0.55 8.40 8.56 1mbhA49 ASP 100 HA 0.37 0.02 0.40 -0.75 4.63 4.66 1mbhA49 ASP 100 HB2 0.20 0.03 0.15 -0.04 2.71 3.06 1mbhA49 ASP 100 HB3 0.15 0.01 -0.02 -0.04 2.70 2.79 1mbhA49 GLN 101 H 0.16 0.65 -0.12 -0.55 8.47 8.61 1mbhA49 GLN 101 HA 0.13 -0.00 0.42 -0.75 4.36 4.15 1mbhA49 GLN 101 HB2 0.09 0.03 0.14 -0.04 2.15 2.37 1mbhA49 GLN 101 HB3 0.09 0.14 0.16 -0.04 2.02 2.37 1mbhA49 GLN 101 HG2 0.06 -0.01 0.00 -0.04 2.40 2.41 1mbhA49 GLN 101 HG3 0.07 -0.01 -0.11 -0.04 2.39 2.30 1mbhA49 GLN 101 HE21 0.06 0.01 0.02 -0.04 6.97 7.01 1mbhA49 GLN 101 HE22 0.06 -0.00 0.01 -0.04 7.69 7.72 1mbhA49 ARG 102 H 0.14 0.44 -0.21 -0.55 8.46 8.27 1mbhA49 ARG 102 HA 0.09 0.01 0.42 -0.75 4.34 4.10 1mbhA49 ARG 102 HB2 0.09 0.04 0.14 -0.04 1.90 2.13 1mbhA49 ARG 102 HB3 0.14 0.11 0.17 -0.04 1.80 2.18 1mbhA49 ARG 102 HG2 0.11 -0.01 -0.12 -0.04 1.67 1.62 1mbhA49 ARG 102 HG3 0.07 -0.04 0.07 -0.04 1.67 1.73 1mbhA49 ARG 102 HD2 0.08 -0.04 0.03 -0.04 3.22 3.25 1mbhA49 ARG 102 HD3 0.08 0.12 0.05 -0.04 3.22 3.42 1mbhA49 VAL 103 H 0.23 0.64 -0.10 -0.55 8.24 8.47 1mbhA49 VAL 103 HA 0.14 -0.00 0.38 -0.75 4.13 3.89 1mbhA49 VAL 103 HB 0.31 0.14 0.17 -0.04 2.12 2.69 1mbhA49 VAL 103 HG13 0.11 -0.02 -0.15 -0.04 0.97 0.86 1mbhA49 VAL 103 HG23 0.43 0.02 -0.04 -0.04 0.95 1.32 1mbhA49 ILE 104 H 0.24 0.71 -0.08 -0.55 8.25 8.56 1mbhA49 ILE 104 HA 0.29 -0.03 0.38 -0.75 4.18 4.06 1mbhA49 ILE 104 HB 0.19 0.17 0.21 -0.04 1.89 2.42 1mbhA49 ILE 104 HG12 0.49 -0.09 0.06 -0.04 1.49 1.91 1mbhA49 ILE 104 HG13 0.46 0.11 0.08 -0.04 1.21 1.81 1mbhA49 ILE 104 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.98 1mbhA49 ILE 104 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.90 1mbhA49 GLU 105 H 0.10 0.57 -0.19 -0.55 8.60 8.53 1mbhA49 GLU 105 HA 0.04 0.01 0.41 -0.75 4.29 4.00 1mbhA49 GLU 105 HB2 0.06 0.14 0.16 -0.04 2.09 2.41 1mbhA49 GLU 105 HB3 0.03 0.06 0.07 -0.04 1.99 2.11 1mbhA49 GLU 105 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1mbhA49 GLU 105 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 1mbhA49 LEU 106 H 0.05 0.63 -0.08 -0.55 8.37 8.41 1mbhA49 LEU 106 HA 0.05 0.00 0.42 -0.75 4.35 4.07 1mbhA49 LEU 106 HB2 0.08 0.09 0.19 -0.04 1.64 1.96 1mbhA49 LEU 106 HB3 0.19 -0.11 0.01 -0.04 1.64 1.70 1mbhA49 LEU 106 HG 0.10 0.09 0.07 -0.04 1.64 1.86 1mbhA49 LEU 106 HD13 0.17 -0.00 -0.15 -0.04 0.93 0.91 1mbhA49 LEU 106 HD23 0.23 -0.02 0.01 -0.04 0.89 1.07 1mbhA49 VAL 107 H -0.14 0.70 -0.18 -0.55 8.24 8.07 1mbhA49 VAL 107 HA -0.25 -0.05 0.35 -0.75 4.13 3.41 1mbhA49 VAL 107 HB -0.56 0.15 0.08 -0.04 2.12 1.75 1mbhA49 VAL 107 HG13 -0.38 -0.03 -0.19 -0.04 0.97 0.33 1mbhA49 VAL 107 HG23 -1.08 -0.01 -0.08 -0.04 0.95 -0.27 1mbhA49 GLN 108 H -0.04 0.39 -0.29 -0.55 8.47 7.98 1mbhA49 GLN 108 HA 0.00 0.01 0.40 -0.75 4.36 4.01 1mbhA49 GLN 108 HB2 0.05 -0.05 0.09 -0.04 2.15 2.20 1mbhA49 GLN 108 HB3 0.00 0.12 0.20 -0.04 2.02 2.30 1mbhA49 GLN 108 HG2 -0.02 0.04 -0.22 -0.04 2.40 2.16 1mbhA49 GLN 108 HG3 0.02 -0.04 0.04 -0.04 2.39 2.37 1mbhA49 GLN 108 HE21 -0.00 0.07 -0.00 -0.04 6.97 7.00 1mbhA49 GLN 108 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 1mbhA49 LYS 109 H -0.07 0.40 -0.23 -0.55 8.42 7.97 1mbhA49 LYS 109 HA -0.14 0.03 0.46 -0.75 4.32 3.92 1mbhA49 LYS 109 HB2 -0.17 0.14 0.17 -0.04 1.87 1.97 1mbhA49 LYS 109 HB3 -0.54 -0.04 0.05 -0.04 1.79 1.22 1mbhA49 LYS 109 HG2 -0.24 -0.01 0.01 -0.04 1.46 1.18 1mbhA49 LYS 109 HG3 -0.13 -0.02 -0.00 -0.04 1.46 1.26 1mbhA49 LYS 109 HD2 -0.16 -0.00 -0.04 -0.04 1.69 1.45 1mbhA49 LYS 109 HD3 -0.29 -0.02 -0.02 -0.04 1.68 1.30 1mbhA49 LYS 109 HE2 -0.10 -0.03 -0.02 -0.04 2.99 2.79 1mbhA49 LYS 109 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.81 1mbhA49 TYR 110 H -0.07 0.55 0.10 -0.55 8.29 8.32 1mbhA49 TYR 110 HA -0.07 0.03 0.52 -0.75 4.56 4.29 1mbhA49 TYR 110 HB2 -0.14 0.02 0.20 -0.04 3.06 3.11 1mbhA49 TYR 110 HB3 -0.12 -0.04 0.02 -0.04 2.98 2.81 1mbhA49 TYR 110 HD2 -0.02 0.06 0.03 -0.04 7.15 7.18 1mbhA49 TYR 110 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1mbhA49 GLY 111 H -0.04 0.03 0.11 -0.55 8.43 7.98 1mbhA49 GLY 111 HA2 -0.09 0.21 0.33 -0.51 4.01 3.95 1mbhA49 GLY 111 HA3 -0.08 0.14 0.69 -0.51 4.01 4.26 1mbhA49 PRO 112 HA -0.71 -0.02 0.43 -0.51 4.44 3.63 1mbhA49 PRO 112 HB2 0.09 0.03 -0.02 -0.04 2.28 2.34 1mbhA49 PRO 112 HB3 0.09 0.02 0.09 -0.04 2.02 2.18 1mbhA49 PRO 112 HG2 0.05 0.05 0.03 -0.04 2.03 2.12 1mbhA49 PRO 112 HG3 0.13 0.07 0.04 -0.04 2.03 2.23 1mbhA49 PRO 112 HD2 -0.05 0.15 0.19 -0.04 3.68 3.93 1mbhA49 PRO 112 HD3 -0.04 0.22 0.16 -0.04 3.65 3.94 1mbhA49 LYS 113 H -0.76 0.11 0.15 -0.55 8.42 7.36 1mbhA49 LYS 113 HA -0.34 -0.04 0.35 -0.75 4.32 3.53 1mbhA49 LYS 113 HB2 -0.13 0.26 0.15 -0.04 1.87 2.12 1mbhA49 LYS 113 HB3 -0.05 -0.04 0.19 -0.04 1.79 1.85 1mbhA49 LYS 113 HG2 0.02 -0.04 -0.47 -0.04 1.46 0.94 1mbhA49 LYS 113 HG3 0.03 0.04 -0.07 -0.04 1.46 1.42 1mbhA49 LYS 113 HD2 0.18 -0.01 0.05 -0.04 1.69 1.87 1mbhA49 LYS 113 HD3 0.40 -0.08 0.06 -0.04 1.68 2.02 1mbhA49 LYS 113 HE2 0.19 0.03 -0.03 -0.04 2.99 3.13 1mbhA49 LYS 113 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 1mbhA49 ARG 114 H -1.28 0.10 -0.21 -0.55 8.46 6.51 1mbhA49 ARG 114 HA -0.30 0.18 0.74 -0.75 4.34 4.21 1mbhA49 ARG 114 HB2 -0.41 0.21 0.02 -0.04 1.90 1.68 1mbhA49 ARG 114 HB3 -0.30 -0.12 0.14 -0.04 1.80 1.48 1mbhA49 ARG 114 HG2 -0.18 -0.01 -0.12 -0.04 1.67 1.31 1mbhA49 ARG 114 HG3 -0.27 0.21 -0.72 -0.04 1.67 0.84 1mbhA49 ARG 114 HD2 -0.10 0.06 -0.35 -0.04 3.22 2.79 1mbhA49 ARG 114 HD3 -0.08 -0.10 -0.11 -0.04 3.22 2.89 1mbhA49 TRP 115 H -0.54 0.24 -0.09 -0.55 7.97 7.03 1mbhA49 TRP 115 HA -0.08 0.09 0.37 -0.75 4.62 4.24 1mbhA49 TRP 115 HB2 -0.02 0.04 0.07 -0.04 3.23 3.28 1mbhA49 TRP 115 HB3 -0.01 0.02 0.15 -0.04 3.23 3.35 1mbhA49 TRP 115 HD1 0.03 0.07 0.03 -0.04 7.22 7.31 1mbhA49 TRP 115 HE1 0.17 0.11 0.08 -0.04 10.20 10.52 1mbhA49 TRP 115 HE3 -0.10 -0.05 -0.11 -0.04 7.59 7.28 1mbhA49 TRP 115 HZ2 -0.17 0.09 0.05 -0.04 7.44 7.37 1mbhA49 TRP 115 HZ3 -0.42 0.06 -0.13 -0.04 7.13 6.59 1mbhA49 TRP 115 HH2 -1.39 0.07 -0.05 -0.04 7.19 5.78 1mbhA49 SER 116 H 0.00 0.14 -0.29 -0.55 8.46 7.76 1mbhA49 SER 116 HA 0.01 0.05 0.43 -0.75 4.49 4.23 1mbhA49 SER 116 HB2 -0.04 0.08 0.00 -0.04 3.95 3.95 1mbhA49 SER 116 HB3 0.01 0.01 0.06 -0.04 3.93 3.96 1mbhA49 VAL 117 H -0.18 0.17 -0.35 -0.55 8.24 7.34 1mbhA49 VAL 117 HA -0.32 0.15 0.60 -0.75 4.13 3.80 1mbhA49 VAL 117 HB -0.46 0.11 0.13 -0.04 2.12 1.86 1mbhA49 VAL 117 HG13 -0.63 0.02 -0.09 -0.04 0.97 0.23 1mbhA49 VAL 117 HG23 -0.21 -0.01 -0.03 -0.04 0.95 0.66 1mbhA49 ILE 118 H -0.21 0.58 0.09 -0.55 8.25 8.17 1mbhA49 ILE 118 HA 0.03 0.10 0.31 -0.75 4.18 3.87 1mbhA49 ILE 118 HB 0.15 -0.11 0.04 -0.04 1.89 1.93 1mbhA49 ILE 118 HG12 -0.00 0.01 -0.14 -0.04 1.49 1.32 1mbhA49 ILE 118 HG13 -0.23 0.06 0.02 -0.04 1.21 1.02 1mbhA49 ILE 118 HG23 0.20 0.01 -0.18 -0.04 0.93 0.92 1mbhA49 ILE 118 HD13 -0.52 -0.00 -0.22 -0.04 0.88 0.10 1mbhA49 ALA 119 H 0.04 0.50 -0.25 -0.55 8.40 8.14 1mbhA49 ALA 119 HA 0.08 0.03 0.24 -0.75 4.34 3.94 1mbhA49 ALA 119 HB3 0.05 -0.00 -0.12 -0.04 1.41 1.30 1mbhA49 LYS 120 H -0.20 0.20 -0.59 -0.55 8.42 7.27 1mbhA49 LYS 120 HA -0.10 0.00 0.33 -0.75 4.32 3.80 1mbhA49 LYS 120 HB2 -0.35 0.13 0.21 -0.04 1.87 1.82 1mbhA49 LYS 120 HB3 -0.48 0.00 -0.03 -0.04 1.79 1.25 1mbhA49 LYS 120 HG2 -0.08 -0.03 0.09 -0.04 1.46 1.39 1mbhA49 LYS 120 HG3 -0.09 -0.04 0.07 -0.04 1.46 1.36 1mbhA49 LYS 120 HD2 -0.12 0.04 0.05 -0.04 1.69 1.62 1mbhA49 LYS 120 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.56 1mbhA49 LYS 120 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1mbhA49 LYS 120 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 1mbhA49 HIS 121 H -0.22 0.36 -0.62 -0.55 8.41 7.39 1mbhA49 HIS 121 HA 0.03 0.11 0.71 -0.75 4.63 4.72 1mbhA49 HIS 121 HB2 0.07 0.07 0.04 -0.04 3.26 3.40 1mbhA49 HIS 121 HB3 0.07 -0.06 0.13 -0.04 3.20 3.29 1mbhA49 HIS 121 HD2 0.01 -0.09 -0.15 -0.04 6.97 6.70 1mbhA49 HIS 121 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 1mbhA49 LEU 122 H 0.04 0.47 -0.45 -0.55 8.37 7.88 1mbhA49 LEU 122 HA 0.06 0.15 0.83 -0.75 4.35 4.63 1mbhA49 LEU 122 HB2 0.12 0.12 -0.10 -0.04 1.64 1.75 1mbhA49 LEU 122 HB3 0.07 -0.12 0.14 -0.04 1.64 1.69 1mbhA49 LEU 122 HG 0.01 0.01 -0.08 -0.04 1.64 1.53 1mbhA49 LEU 122 HD13 0.15 0.04 -0.08 -0.04 0.93 1.00 1mbhA49 LEU 122 HD23 0.19 -0.04 -0.10 -0.04 0.89 0.91 1mbhA49 LYS 123 H 0.02 0.21 -0.17 -0.55 8.42 7.93 1mbhA49 LYS 123 HA -0.01 0.06 0.42 -0.75 4.32 4.04 1mbhA49 LYS 123 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1mbhA49 LYS 123 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.78 1mbhA49 LYS 123 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1mbhA49 LYS 123 HG3 0.00 0.01 0.02 -0.04 1.46 1.46 1mbhA49 LYS 123 HD2 0.03 0.02 -0.20 -0.04 1.69 1.50 1mbhA49 LYS 123 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.62 1mbhA49 LYS 123 HE2 0.03 -0.07 0.02 -0.04 2.99 2.93 1mbhA49 LYS 123 HE3 0.02 -0.02 0.03 -0.04 2.99 2.99 1mbhA49 GLY 124 H -0.04 0.28 0.31 -0.55 8.43 8.44 1mbhA49 GLY 124 HA2 -0.07 -0.02 0.35 -0.51 4.01 3.77 1mbhA49 GLY 124 HA3 -0.11 0.10 0.61 -0.51 4.01 4.10 1mbhA49 ARG 125 H -0.06 0.57 0.18 -0.55 8.46 8.60 1mbhA49 ARG 125 HA -0.06 0.17 0.87 -0.75 4.34 4.57 1mbhA49 ARG 125 HB2 0.03 0.09 0.02 -0.04 1.90 2.01 1mbhA49 ARG 125 HB3 0.10 -0.18 0.13 -0.04 1.80 1.80 1mbhA49 ARG 125 HG2 -0.36 -0.00 -0.22 -0.04 1.67 1.04 1mbhA49 ARG 125 HG3 -0.53 -0.01 -0.12 -0.04 1.67 0.98 1mbhA49 ARG 125 HD2 -0.12 -0.08 -0.01 -0.04 3.22 2.97 1mbhA49 ARG 125 HD3 -0.32 0.14 -0.36 -0.04 3.22 2.64 1mbhA49 ILE 126 H 0.05 0.06 0.22 -0.55 8.25 8.03 1mbhA49 ILE 126 HA 0.03 0.31 0.75 -0.75 4.18 4.51 1mbhA49 ILE 126 HB 0.02 -0.08 0.18 -0.04 1.89 1.97 1mbhA49 ILE 126 HG12 0.02 0.11 0.04 -0.04 1.49 1.62 1mbhA49 ILE 126 HG13 0.03 -0.42 -0.03 -0.04 1.21 0.75 1mbhA49 ILE 126 HG23 0.00 0.07 -0.15 -0.04 0.93 0.81 1mbhA49 ILE 126 HD13 0.01 0.05 0.02 -0.04 0.88 0.92 1mbhA49 GLY 127 H 0.04 0.26 0.13 -0.55 8.43 8.31 1mbhA49 GLY 127 HA2 0.14 0.10 0.32 -0.51 4.01 4.06 1mbhA49 GLY 127 HA3 0.09 0.10 0.26 -0.51 4.01 3.95 1mbhA49 LYS 128 H 0.01 0.07 -0.26 -0.55 8.42 7.69 1mbhA49 LYS 128 HA -0.06 0.14 0.41 -0.75 4.32 4.04 1mbhA49 LYS 128 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 1mbhA49 LYS 128 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1mbhA49 LYS 128 HG2 -0.01 0.05 -0.23 -0.04 1.46 1.23 1mbhA49 LYS 128 HG3 -0.02 0.03 0.01 -0.04 1.46 1.43 1mbhA49 LYS 128 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1mbhA49 LYS 128 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1mbhA49 LYS 128 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1mbhA49 LYS 128 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1mbhA49 GLN 129 H 0.04 0.02 -0.11 -0.55 8.47 7.87 1mbhA49 GLN 129 HA 0.12 0.13 0.36 -0.75 4.36 4.22 1mbhA49 GLN 129 HB2 0.12 -0.27 0.21 -0.04 2.15 2.17 1mbhA49 GLN 129 HB3 0.39 0.09 -0.04 -0.04 2.02 2.43 1mbhA49 GLN 129 HG2 0.09 0.13 -0.05 -0.04 2.40 2.53 1mbhA49 GLN 129 HG3 0.24 0.03 -0.03 -0.04 2.39 2.59 1mbhA49 GLN 129 HE21 0.02 0.12 0.03 -0.04 6.97 7.09 1mbhA49 GLN 129 HE22 0.03 0.02 0.02 -0.04 7.69 7.71 1mbhA49 CYS 130 H 0.04 0.47 -0.19 -0.55 8.50 8.28 1mbhA49 CYS 130 HA 0.06 0.07 0.36 -0.75 4.58 4.32 1mbhA49 CYS 130 HB2 0.01 -0.00 0.06 -0.04 2.97 3.00 1mbhA49 CYS 130 HB3 0.13 -0.01 -0.07 -0.04 2.97 2.98 1mbhA49 ARG 131 H -0.60 0.47 -0.13 -0.55 8.46 7.65 1mbhA49 ARG 131 HA -2.22 -0.06 0.37 -0.75 4.34 1.68 1mbhA49 ARG 131 HB2 -0.91 -0.02 0.19 -0.04 1.90 1.12 1mbhA49 ARG 131 HB3 -0.36 0.09 0.18 -0.04 1.80 1.67 1mbhA49 ARG 131 HG2 -0.10 -0.04 0.08 -0.04 1.67 1.56 1mbhA49 ARG 131 HG3 -0.02 -0.06 0.03 -0.04 1.67 1.58 1mbhA49 ARG 131 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1mbhA49 ARG 131 HD3 -0.10 0.00 -0.07 -0.04 3.22 3.02 1mbhA49 GLU 132 H -0.27 0.54 -0.27 -0.55 8.60 8.04 1mbhA49 GLU 132 HA -0.16 0.10 0.32 -0.75 4.29 3.80 1mbhA49 GLU 132 HB2 -0.09 0.01 0.14 -0.04 2.09 2.11 1mbhA49 GLU 132 HB3 -0.13 0.03 -0.08 -0.04 1.99 1.77 1mbhA49 GLU 132 HG2 -0.08 0.01 -0.03 -0.04 2.34 2.20 1mbhA49 GLU 132 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.20 1mbhA49 ARG 133 H -0.26 0.59 -0.00 -0.55 8.46 8.23 1mbhA49 ARG 133 HA -0.47 -0.00 0.24 -0.75 4.34 3.36 1mbhA49 ARG 133 HB2 -1.14 0.04 0.10 -0.04 1.90 0.86 1mbhA49 ARG 133 HB3 -0.67 0.01 0.07 -0.04 1.80 1.17 1mbhA49 ARG 133 HG2 -2.25 -0.09 -0.07 -0.04 1.67 -0.78 1mbhA49 ARG 133 HG3 -0.61 0.00 -0.21 -0.04 1.67 0.82 1mbhA49 ARG 133 HD2 -0.34 0.03 0.02 -0.04 3.22 2.89 1mbhA49 ARG 133 HD3 -2.10 0.00 -0.03 -0.04 3.22 1.05 1mbhA49 TRP 134 H -0.26 0.43 -0.59 -0.55 7.97 7.01 1mbhA49 TRP 134 HA -0.25 -0.06 0.41 -0.75 4.62 3.98 1mbhA49 TRP 134 HB2 -0.43 0.06 0.04 -0.04 3.23 2.86 1mbhA49 TRP 134 HB3 -0.65 0.03 0.10 -0.04 3.23 2.68 1mbhA49 TRP 134 HD1 -0.59 0.02 -0.09 -0.04 7.22 6.52 1mbhA49 TRP 134 HE1 0.06 0.05 -0.06 -0.04 10.20 10.21 1mbhA49 TRP 134 HE3 -0.07 0.03 -0.10 -0.04 7.59 7.42 1mbhA49 TRP 134 HZ2 0.04 0.05 -0.05 -0.04 7.44 7.43 1mbhA49 TRP 134 HZ3 0.03 0.02 -0.06 -0.04 7.13 7.07 1mbhA49 TRP 134 HH2 0.04 0.01 0.04 -0.04 7.19 7.24 1mbhA49 HIS 135 H -0.14 0.59 0.06 -0.55 8.41 8.37 1mbhA49 HIS 135 HA -0.09 0.08 0.44 -0.75 4.63 4.30 1mbhA49 HIS 135 HB2 -0.04 0.11 0.22 -0.04 3.26 3.52 1mbhA49 HIS 135 HB3 0.00 -0.03 0.20 -0.04 3.20 3.32 1mbhA49 HIS 135 HD2 0.29 -0.04 0.08 -0.04 6.97 7.26 1mbhA49 HIS 135 HE1 0.37 0.02 -0.02 -0.04 7.75 8.08 1mbhA49 ASN 136 H -0.27 0.39 -0.62 -0.55 8.53 7.48 1mbhA49 ASN 136 HA -0.17 0.06 0.58 -0.75 4.76 4.48 1mbhA49 ASN 136 HB2 -0.69 0.16 -0.16 -0.04 2.88 2.14 1mbhA49 ASN 136 HB3 -0.69 -0.05 -0.08 -0.04 2.79 1.93 1mbhA49 ASN 136 HD21 -0.22 0.35 -0.33 -0.04 7.03 6.79 1mbhA49 ASN 136 HD22 -0.13 -0.13 -0.07 -0.04 7.74 7.36 1mbhA49 HIS 137 H -0.70 0.31 -0.01 -0.55 8.41 7.47 1mbhA49 HIS 137 HA -0.13 0.19 0.85 -0.75 4.63 4.79 1mbhA49 HIS 137 HB2 -0.11 -0.03 0.21 -0.04 3.26 3.28 1mbhA49 HIS 137 HB3 -0.09 0.01 -0.02 -0.04 3.20 3.06 1mbhA49 HIS 137 HD2 -0.25 0.09 0.01 -0.04 6.97 6.77 1mbhA49 HIS 137 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.57 1mbhA49 LEU 138 H -0.26 0.28 -0.05 -0.55 8.37 7.79 1mbhA49 LEU 138 HA -0.28 0.02 0.35 -0.75 4.35 3.69 1mbhA49 LEU 138 HB2 -0.28 0.22 -0.19 -0.04 1.64 1.34 1mbhA49 LEU 138 HB3 -0.89 -0.16 0.23 -0.04 1.64 0.78 1mbhA49 LEU 138 HG -0.30 -0.03 0.15 -0.04 1.64 1.42 1mbhA49 LEU 138 HD13 -0.10 0.03 0.10 -0.04 0.93 0.92 1mbhA49 LEU 138 HD23 -0.24 -0.04 0.03 -0.04 0.89 0.60 1mbhA49 ASN 139 H -1.58 0.04 0.13 -0.55 8.53 6.57 1mbhA49 ASN 139 HA -1.39 -0.06 0.27 -0.75 4.76 2.83 1mbhA49 ASN 139 HB2 -0.83 0.06 -0.32 -0.04 2.88 1.75 1mbhA49 ASN 139 HB3 -0.31 0.19 0.33 -0.04 2.79 2.96 1mbhA49 ASN 139 HD21 -0.02 0.10 -0.07 -0.04 7.03 6.99 1mbhA49 ASN 139 HD22 0.19 -0.03 -0.09 -0.04 7.74 7.77 1mbhA49 PRO 140 HA -0.09 0.17 0.45 -0.51 4.44 4.46 1mbhA49 PRO 140 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 1mbhA49 PRO 140 HB3 -0.06 0.06 0.04 -0.04 2.02 2.02 1mbhA49 PRO 140 HG2 0.07 -0.02 0.11 -0.04 2.03 2.15 1mbhA49 PRO 140 HG3 -0.07 0.07 0.06 -0.04 2.03 2.04 1mbhA49 PRO 140 HD2 -0.37 0.10 0.15 -0.04 3.68 3.52 1mbhA49 PRO 140 HD3 -0.59 -0.00 0.13 -0.04 3.65 3.14 1mbhA49 GLU 141 H 0.10 0.08 -0.02 -0.55 8.60 8.21 1mbhA49 GLU 141 HA 0.11 0.04 0.14 -0.75 4.29 3.82 1mbhA49 GLU 141 HB2 0.14 0.15 -0.24 -0.04 2.09 2.10 1mbhA49 GLU 141 HB3 0.14 0.04 -0.01 -0.04 1.99 2.11 1mbhA49 GLU 141 HG2 0.39 -0.11 -0.30 -0.04 2.34 2.29 1mbhA49 GLU 141 HG3 0.39 0.04 -0.12 -0.04 2.34 2.60