============================================================================= 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 -9.326 -11.499 -99.200 -91.000 TRP6 6 1.020 19.100 -8.677 -12.231 -99.200 -91.000 TYR 21 0.840 33.756 -4.868 -13.899 -99.200 -91.000 TRP 26 1.040 27.893 -9.984 -6.420 -99.200 -91.000 TRP6 26 1.020 27.375 -10.734 -8.630 -99.200 -91.000 HIS 32 0.900 29.668 -0.699 -14.185 -99.200 -91.000 TRP 45 1.040 26.875 -15.244 -11.276 -99.200 -91.000 TRP6 45 1.020 26.589 -14.979 -13.625 -99.200 -91.000 HIS 46 0.900 27.426 -16.118 -6.369 -99.200 -91.000 HIS 48 0.900 17.130 -17.383 -10.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mbhA9 LEU 90 HA -0.03 -0.01 0.20 -0.75 4.35 3.75 1mbhA9 LEU 90 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.64 1mbhA9 LEU 90 HB3 -0.02 -0.14 0.12 -0.04 1.64 1.56 1mbhA9 LEU 90 HG -0.02 0.05 -0.17 -0.04 1.64 1.45 1mbhA9 LEU 90 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 1mbhA9 LEU 90 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1mbhA9 ILE 91 H -0.03 0.07 0.10 -0.55 8.25 7.84 1mbhA9 ILE 91 HA -0.05 0.12 0.55 -0.75 4.18 4.04 1mbhA9 ILE 91 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 1mbhA9 ILE 91 HG12 -0.02 -0.00 0.06 -0.04 1.49 1.48 1mbhA9 ILE 91 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.16 1mbhA9 ILE 91 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1mbhA9 ILE 91 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 1mbhA9 LYS 92 H -0.09 0.14 -0.03 -0.55 8.42 7.89 1mbhA9 LYS 92 HA -0.08 0.08 0.57 -0.75 4.32 4.14 1mbhA9 LYS 92 HB2 -0.16 0.16 -0.24 -0.04 1.87 1.59 1mbhA9 LYS 92 HB3 -0.30 -0.04 0.00 -0.04 1.79 1.41 1mbhA9 LYS 92 HG2 -0.28 -0.13 -0.08 -0.04 1.46 0.93 1mbhA9 LYS 92 HG3 -0.20 0.06 -0.50 -0.04 1.46 0.78 1mbhA9 LYS 92 HD2 -0.07 0.09 -0.04 -0.04 1.69 1.63 1mbhA9 LYS 92 HD3 -0.08 -0.01 0.03 -0.04 1.68 1.58 1mbhA9 LYS 92 HE2 -0.10 0.10 -0.04 -0.04 2.99 2.91 1mbhA9 LYS 92 HE3 -0.11 -0.10 -0.02 -0.04 2.99 2.71 1mbhA9 GLY 93 H -0.02 0.14 -0.01 -0.55 8.43 7.99 1mbhA9 GLY 93 HA2 0.05 0.02 0.38 -0.51 4.01 3.95 1mbhA9 GLY 93 HA3 0.03 0.03 0.33 -0.51 4.01 3.88 1mbhA9 PRO 94 HA 0.11 0.03 0.46 -0.51 4.44 4.54 1mbhA9 PRO 94 HB2 0.04 0.05 0.00 -0.04 2.28 2.33 1mbhA9 PRO 94 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1mbhA9 PRO 94 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1mbhA9 PRO 94 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1mbhA9 PRO 94 HD2 -0.01 0.01 0.08 -0.04 3.68 3.73 1mbhA9 PRO 94 HD3 0.02 0.10 0.15 -0.04 3.65 3.88 1mbhA9 TRP 95 H 0.36 0.12 0.23 -0.55 7.97 8.13 1mbhA9 TRP 95 HA 0.00 0.07 0.41 -0.75 4.62 4.35 1mbhA9 TRP 95 HB2 -0.03 -0.01 0.15 -0.04 3.23 3.30 1mbhA9 TRP 95 HB3 -0.01 -0.00 -0.03 -0.04 3.23 3.14 1mbhA9 TRP 95 HD1 0.00 0.17 0.12 -0.04 7.22 7.48 1mbhA9 TRP 95 HE1 0.00 -0.07 0.01 -0.04 10.20 10.10 1mbhA9 TRP 95 HE3 0.04 -0.03 -0.09 -0.04 7.59 7.47 1mbhA9 TRP 95 HZ2 0.00 -0.20 -0.32 -0.04 7.44 6.88 1mbhA9 TRP 95 HZ3 0.09 0.06 -0.23 -0.04 7.13 7.01 1mbhA9 TRP 95 HH2 0.07 -0.04 -0.03 -0.04 7.19 7.14 1mbhA9 THR 96 H 0.08 0.10 0.19 -0.55 8.28 8.11 1mbhA9 THR 96 HA 0.08 0.25 0.80 -0.75 4.39 4.77 1mbhA9 THR 96 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 1mbhA9 THR 96 HG23 -0.03 0.08 -0.02 -0.04 1.22 1.21 1mbhA9 LYS 97 H 0.06 0.25 0.17 -0.55 8.42 8.35 1mbhA9 LYS 97 HA 0.09 0.13 0.42 -0.75 4.32 4.21 1mbhA9 LYS 97 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 1mbhA9 LYS 97 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 1mbhA9 LYS 97 HG2 0.05 -0.00 -0.12 -0.04 1.46 1.35 1mbhA9 LYS 97 HG3 0.04 0.02 0.07 -0.04 1.46 1.56 1mbhA9 LYS 97 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 1mbhA9 LYS 97 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1mbhA9 LYS 97 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1mbhA9 LYS 97 HE3 0.02 0.03 -0.01 -0.04 2.99 3.00 1mbhA9 GLU 98 H 0.06 0.08 -0.14 -0.55 8.60 8.06 1mbhA9 GLU 98 HA 0.06 0.13 0.42 -0.75 4.29 4.14 1mbhA9 GLU 98 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 1mbhA9 GLU 98 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 1mbhA9 GLU 98 HG2 0.04 0.01 -0.02 -0.04 2.34 2.32 1mbhA9 GLU 98 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 1mbhA9 GLU 99 H 0.09 0.04 -0.26 -0.55 8.60 7.93 1mbhA9 GLU 99 HA 0.11 0.10 0.44 -0.75 4.29 4.19 1mbhA9 GLU 99 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 1mbhA9 GLU 99 HB3 0.23 0.06 0.10 -0.04 1.99 2.33 1mbhA9 GLU 99 HG2 0.08 -0.03 0.01 -0.04 2.34 2.35 1mbhA9 GLU 99 HG3 -0.11 0.05 0.05 -0.04 2.34 2.28 1mbhA9 ASP 100 H 0.29 0.51 -0.15 -0.55 8.40 8.50 1mbhA9 ASP 100 HA 0.31 0.02 0.40 -0.75 4.63 4.61 1mbhA9 ASP 100 HB2 0.15 0.04 0.19 -0.04 2.71 3.04 1mbhA9 ASP 100 HB3 0.11 0.02 -0.02 -0.04 2.70 2.77 1mbhA9 GLN 101 H 0.14 0.52 -0.23 -0.55 8.47 8.36 1mbhA9 GLN 101 HA 0.12 0.02 0.39 -0.75 4.36 4.14 1mbhA9 GLN 101 HB2 0.08 0.04 0.14 -0.04 2.15 2.36 1mbhA9 GLN 101 HB3 0.08 0.14 0.16 -0.04 2.02 2.36 1mbhA9 GLN 101 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.39 1mbhA9 GLN 101 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.28 1mbhA9 GLN 101 HE21 0.05 -0.01 0.01 -0.04 6.97 6.98 1mbhA9 GLN 101 HE22 0.05 0.01 -0.00 -0.04 7.69 7.71 1mbhA9 ARG 102 H 0.14 0.44 -0.20 -0.55 8.46 8.29 1mbhA9 ARG 102 HA 0.08 0.00 0.41 -0.75 4.34 4.08 1mbhA9 ARG 102 HB2 0.16 0.14 0.23 -0.04 1.90 2.38 1mbhA9 ARG 102 HB3 0.12 -0.04 0.00 -0.04 1.80 1.85 1mbhA9 ARG 102 HG2 0.06 -0.03 0.04 -0.04 1.67 1.69 1mbhA9 ARG 102 HG3 0.07 0.16 0.07 -0.04 1.67 1.93 1mbhA9 ARG 102 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 1mbhA9 ARG 102 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 1mbhA9 VAL 103 H 0.26 0.60 -0.09 -0.55 8.24 8.46 1mbhA9 VAL 103 HA 0.20 -0.05 0.35 -0.75 4.13 3.87 1mbhA9 VAL 103 HB 0.32 0.17 0.17 -0.04 2.12 2.75 1mbhA9 VAL 103 HG13 0.28 -0.01 -0.15 -0.04 0.97 1.05 1mbhA9 VAL 103 HG23 0.46 0.01 0.02 -0.04 0.95 1.40 1mbhA9 ILE 104 H 0.23 0.60 -0.13 -0.55 8.25 8.41 1mbhA9 ILE 104 HA 0.22 0.03 0.34 -0.75 4.18 4.01 1mbhA9 ILE 104 HB 0.16 0.14 0.19 -0.04 1.89 2.34 1mbhA9 ILE 104 HG12 0.48 0.02 0.02 -0.04 1.49 1.98 1mbhA9 ILE 104 HG13 0.40 0.10 0.06 -0.04 1.21 1.74 1mbhA9 ILE 104 HG23 0.17 -0.02 -0.10 -0.04 0.93 0.94 1mbhA9 ILE 104 HD13 0.13 -0.04 -0.05 -0.04 0.88 0.88 1mbhA9 GLU 105 H 0.07 0.53 -0.18 -0.55 8.60 8.47 1mbhA9 GLU 105 HA -0.01 0.04 0.46 -0.75 4.29 4.02 1mbhA9 GLU 105 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 1mbhA9 GLU 105 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 1mbhA9 GLU 105 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1mbhA9 GLU 105 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.26 1mbhA9 LEU 106 H 0.02 0.75 0.08 -0.55 8.37 8.67 1mbhA9 LEU 106 HA -0.13 0.00 0.38 -0.75 4.35 3.85 1mbhA9 LEU 106 HB2 0.11 0.07 0.11 -0.04 1.64 1.89 1mbhA9 LEU 106 HB3 0.25 -0.09 0.04 -0.04 1.64 1.80 1mbhA9 LEU 106 HG 0.07 0.15 0.09 -0.04 1.64 1.91 1mbhA9 LEU 106 HD13 0.23 -0.03 -0.08 -0.04 0.93 1.02 1mbhA9 LEU 106 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 1mbhA9 VAL 107 H -0.15 0.66 -0.37 -0.55 8.24 7.83 1mbhA9 VAL 107 HA -0.33 -0.14 0.49 -0.75 4.13 3.41 1mbhA9 VAL 107 HB -0.63 0.18 0.10 -0.04 2.12 1.73 1mbhA9 VAL 107 HG13 -0.79 -0.02 -0.18 -0.04 0.97 -0.06 1mbhA9 VAL 107 HG23 -0.88 -0.03 -0.11 -0.04 0.95 -0.12 1mbhA9 GLN 108 H -0.13 0.54 -0.03 -0.55 8.47 8.30 1mbhA9 GLN 108 HA -0.06 0.00 0.36 -0.75 4.36 3.90 1mbhA9 GLN 108 HB2 -0.01 -0.00 0.16 -0.04 2.15 2.26 1mbhA9 GLN 108 HB3 -0.06 0.09 0.23 -0.04 2.02 2.23 1mbhA9 GLN 108 HG2 -0.06 0.00 -0.19 -0.04 2.40 2.11 1mbhA9 GLN 108 HG3 -0.02 0.01 0.06 -0.04 2.39 2.39 1mbhA9 GLN 108 HE21 -0.04 0.05 -0.00 -0.04 6.97 6.94 1mbhA9 GLN 108 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.56 1mbhA9 LYS 109 H -0.20 0.38 -0.45 -0.55 8.42 7.60 1mbhA9 LYS 109 HA -0.20 0.01 0.46 -0.75 4.32 3.83 1mbhA9 LYS 109 HB2 -0.30 -0.00 0.04 -0.04 1.87 1.57 1mbhA9 LYS 109 HB3 -0.70 0.03 0.16 -0.04 1.79 1.24 1mbhA9 LYS 109 HG2 -0.67 0.02 -0.19 -0.04 1.46 0.58 1mbhA9 LYS 109 HG3 -0.29 -0.04 0.00 -0.04 1.46 1.09 1mbhA9 LYS 109 HD2 -0.33 -0.03 -0.03 -0.04 1.69 1.26 1mbhA9 LYS 109 HD3 -1.03 -0.01 -0.02 -0.04 1.68 0.58 1mbhA9 LYS 109 HE2 -0.23 0.01 -0.05 -0.04 2.99 2.68 1mbhA9 LYS 109 HE3 -0.16 -0.01 -0.03 -0.04 2.99 2.75 1mbhA9 TYR 110 H -0.31 0.55 0.08 -0.55 8.29 8.06 1mbhA9 TYR 110 HA -0.09 0.05 0.66 -0.75 4.56 4.42 1mbhA9 TYR 110 HB2 -0.20 -0.04 0.25 -0.04 3.06 3.03 1mbhA9 TYR 110 HB3 -0.15 -0.06 0.06 -0.04 2.98 2.79 1mbhA9 TYR 110 HD2 -0.05 0.04 0.00 -0.04 7.15 7.10 1mbhA9 TYR 110 HE2 0.14 -0.03 -0.05 -0.04 6.85 6.87 1mbhA9 GLY 111 H -0.14 -0.02 0.24 -0.55 8.43 7.96 1mbhA9 GLY 111 HA2 -0.24 0.09 0.33 -0.51 4.01 3.68 1mbhA9 GLY 111 HA3 -0.15 0.18 0.82 -0.51 4.01 4.35 1mbhA9 PRO 112 HA -1.11 -0.01 0.38 -0.51 4.44 3.19 1mbhA9 PRO 112 HB2 0.23 0.02 0.01 -0.04 2.28 2.50 1mbhA9 PRO 112 HB3 0.22 0.04 0.10 -0.04 2.02 2.33 1mbhA9 PRO 112 HG2 0.10 0.04 0.03 -0.04 2.03 2.16 1mbhA9 PRO 112 HG3 0.17 0.11 0.05 -0.04 2.03 2.32 1mbhA9 PRO 112 HD2 -0.09 0.18 0.19 -0.04 3.68 3.91 1mbhA9 PRO 112 HD3 -0.19 0.17 0.15 -0.04 3.65 3.75 1mbhA9 LYS 113 H -0.24 0.10 0.14 -0.55 8.42 7.86 1mbhA9 LYS 113 HA 0.01 -0.03 0.34 -0.75 4.32 3.88 1mbhA9 LYS 113 HB2 -0.08 0.28 0.06 -0.04 1.87 2.09 1mbhA9 LYS 113 HB3 -0.02 -0.03 0.18 -0.04 1.79 1.89 1mbhA9 LYS 113 HG2 0.07 -0.08 -0.37 -0.04 1.46 1.05 1mbhA9 LYS 113 HG3 0.03 0.05 -0.08 -0.04 1.46 1.42 1mbhA9 LYS 113 HD2 0.07 0.01 0.04 -0.04 1.69 1.77 1mbhA9 LYS 113 HD3 0.22 -0.08 0.07 -0.04 1.68 1.84 1mbhA9 LYS 113 HE2 -0.01 0.00 0.01 -0.04 2.99 2.94 1mbhA9 LYS 113 HE3 0.06 0.02 -0.02 -0.04 2.99 3.00 1mbhA9 ARG 114 H -0.99 0.08 -0.43 -0.55 8.46 6.57 1mbhA9 ARG 114 HA -0.21 0.11 0.67 -0.75 4.34 4.15 1mbhA9 ARG 114 HB2 -0.36 0.34 -0.05 -0.04 1.90 1.78 1mbhA9 ARG 114 HB3 -0.28 -0.14 0.15 -0.04 1.80 1.50 1mbhA9 ARG 114 HG2 -0.15 -0.04 0.01 -0.04 1.67 1.44 1mbhA9 ARG 114 HG3 -0.20 0.14 -0.62 -0.04 1.67 0.95 1mbhA9 ARG 114 HD2 -0.13 -0.10 -0.04 -0.04 3.22 2.91 1mbhA9 ARG 114 HD3 -0.09 -0.03 -0.06 -0.04 3.22 3.00 1mbhA9 TRP 115 H -0.23 0.21 -0.06 -0.55 7.97 7.34 1mbhA9 TRP 115 HA -0.02 0.14 0.35 -0.75 4.62 4.34 1mbhA9 TRP 115 HB2 0.02 0.06 0.02 -0.04 3.23 3.30 1mbhA9 TRP 115 HB3 0.04 -0.04 0.03 -0.04 3.23 3.22 1mbhA9 TRP 115 HD1 0.06 0.11 0.01 -0.04 7.22 7.35 1mbhA9 TRP 115 HE1 0.25 0.09 0.07 -0.04 10.20 10.57 1mbhA9 TRP 115 HE3 0.01 -0.05 -0.13 -0.04 7.59 7.38 1mbhA9 TRP 115 HZ2 -0.13 0.07 0.03 -0.04 7.44 7.37 1mbhA9 TRP 115 HZ3 -0.18 0.06 -0.14 -0.04 7.13 6.83 1mbhA9 TRP 115 HH2 -0.90 0.13 -0.08 -0.04 7.19 6.30 1mbhA9 SER 116 H 0.01 0.10 -0.40 -0.55 8.46 7.63 1mbhA9 SER 116 HA 0.03 0.07 0.38 -0.75 4.49 4.22 1mbhA9 SER 116 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 1mbhA9 SER 116 HB3 -0.06 -0.00 0.05 -0.04 3.93 3.87 1mbhA9 VAL 117 H -0.19 0.17 -0.17 -0.55 8.24 7.50 1mbhA9 VAL 117 HA -0.31 0.09 0.37 -0.75 4.13 3.53 1mbhA9 VAL 117 HB -0.56 0.13 0.12 -0.04 2.12 1.77 1mbhA9 VAL 117 HG13 -0.72 0.02 -0.08 -0.04 0.97 0.14 1mbhA9 VAL 117 HG23 -0.29 -0.00 0.03 -0.04 0.95 0.64 1mbhA9 ILE 118 H -0.15 0.30 -0.17 -0.55 8.25 7.68 1mbhA9 ILE 118 HA 0.12 0.09 0.34 -0.75 4.18 3.97 1mbhA9 ILE 118 HB 0.25 -0.08 0.04 -0.04 1.89 2.06 1mbhA9 ILE 118 HG12 0.18 0.01 -0.11 -0.04 1.49 1.53 1mbhA9 ILE 118 HG13 -0.03 0.03 0.01 -0.04 1.21 1.18 1mbhA9 ILE 118 HG23 0.33 0.00 -0.12 -0.04 0.93 1.09 1mbhA9 ILE 118 HD13 -0.38 -0.01 -0.20 -0.04 0.88 0.24 1mbhA9 ALA 119 H 0.04 0.47 -0.42 -0.55 8.40 7.94 1mbhA9 ALA 119 HA 0.09 0.00 0.29 -0.75 4.34 3.97 1mbhA9 ALA 119 HB3 0.07 0.04 -0.09 -0.04 1.41 1.39 1mbhA9 LYS 120 H -0.17 0.36 -0.31 -0.55 8.42 7.75 1mbhA9 LYS 120 HA -0.05 0.00 0.30 -0.75 4.32 3.82 1mbhA9 LYS 120 HB2 -0.36 0.16 0.13 -0.04 1.87 1.76 1mbhA9 LYS 120 HB3 -0.09 -0.04 0.03 -0.04 1.79 1.64 1mbhA9 LYS 120 HG2 -0.05 -0.04 0.02 -0.04 1.46 1.34 1mbhA9 LYS 120 HG3 -0.10 0.17 0.06 -0.04 1.46 1.55 1mbhA9 LYS 120 HD2 -0.11 0.01 -0.01 -0.04 1.69 1.54 1mbhA9 LYS 120 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 1mbhA9 LYS 120 HE2 -0.13 -0.03 -0.42 -0.04 2.99 2.36 1mbhA9 LYS 120 HE3 -0.08 -0.03 -0.10 -0.04 2.99 2.74 1mbhA9 HIS 121 H -0.22 0.23 -0.61 -0.55 8.41 7.27 1mbhA9 HIS 121 HA 0.04 0.08 0.64 -0.75 4.63 4.63 1mbhA9 HIS 121 HB2 0.09 0.09 0.13 -0.04 3.26 3.53 1mbhA9 HIS 121 HB3 0.07 -0.06 0.04 -0.04 3.20 3.21 1mbhA9 HIS 121 HD2 0.25 -0.07 -0.06 -0.04 6.97 7.05 1mbhA9 HIS 121 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.65 1mbhA9 LEU 122 H 0.12 0.49 0.01 -0.55 8.37 8.45 1mbhA9 LEU 122 HA 0.05 0.08 0.61 -0.75 4.35 4.34 1mbhA9 LEU 122 HB2 0.11 -0.04 0.17 -0.04 1.64 1.84 1mbhA9 LEU 122 HB3 -0.00 -0.05 0.12 -0.04 1.64 1.67 1mbhA9 LEU 122 HG 0.18 0.07 0.01 -0.04 1.64 1.86 1mbhA9 LEU 122 HD13 0.29 -0.04 -0.04 -0.04 0.93 1.10 1mbhA9 LEU 122 HD23 0.08 0.00 -0.03 -0.04 0.89 0.89 1mbhA9 LYS 123 H 0.03 0.47 -0.20 -0.55 8.42 8.17 1mbhA9 LYS 123 HA 0.01 0.04 0.30 -0.75 4.32 3.92 1mbhA9 LYS 123 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 1mbhA9 LYS 123 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 1mbhA9 LYS 123 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1mbhA9 LYS 123 HG3 0.04 0.20 0.00 -0.04 1.46 1.66 1mbhA9 LYS 123 HD2 0.03 0.00 0.07 -0.04 1.69 1.76 1mbhA9 LYS 123 HD3 0.02 -0.03 0.08 -0.04 1.68 1.71 1mbhA9 LYS 123 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 1mbhA9 LYS 123 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1mbhA9 GLY 124 H -0.01 0.15 0.17 -0.55 8.43 8.19 1mbhA9 GLY 124 HA2 -0.02 -0.09 0.36 -0.51 4.01 3.75 1mbhA9 GLY 124 HA3 -0.05 0.34 0.85 -0.51 4.01 4.64 1mbhA9 ARG 125 H -0.02 0.63 -0.07 -0.55 8.46 8.45 1mbhA9 ARG 125 HA 0.01 0.03 0.64 -0.75 4.34 4.26 1mbhA9 ARG 125 HB2 0.05 0.22 0.14 -0.04 1.90 2.27 1mbhA9 ARG 125 HB3 0.12 -0.27 0.20 -0.04 1.80 1.80 1mbhA9 ARG 125 HG2 -0.15 0.14 -0.07 -0.04 1.67 1.56 1mbhA9 ARG 125 HG3 -0.16 -0.05 0.02 -0.04 1.67 1.44 1mbhA9 ARG 125 HD2 0.07 -0.21 0.07 -0.04 3.22 3.11 1mbhA9 ARG 125 HD3 -0.16 0.07 -0.06 -0.04 3.22 3.03 1mbhA9 ILE 126 H 0.07 -0.02 0.28 -0.55 8.25 8.04 1mbhA9 ILE 126 HA 0.05 0.28 0.70 -0.75 4.18 4.46 1mbhA9 ILE 126 HB 0.04 -0.06 0.09 -0.04 1.89 1.92 1mbhA9 ILE 126 HG12 0.04 0.09 -0.00 -0.04 1.49 1.58 1mbhA9 ILE 126 HG13 0.04 -0.34 -0.12 -0.04 1.21 0.75 1mbhA9 ILE 126 HG23 0.02 0.07 -0.21 -0.04 0.93 0.78 1mbhA9 ILE 126 HD13 0.03 0.04 -0.08 -0.04 0.88 0.83 1mbhA9 GLY 127 H 0.07 0.27 0.05 -0.55 8.43 8.27 1mbhA9 GLY 127 HA2 0.15 0.03 0.45 -0.51 4.01 4.13 1mbhA9 GLY 127 HA3 0.13 0.08 0.34 -0.51 4.01 4.05 1mbhA9 LYS 128 H -0.01 0.39 -0.14 -0.55 8.42 8.11 1mbhA9 LYS 128 HA -0.07 0.16 0.53 -0.75 4.32 4.19 1mbhA9 LYS 128 HB2 0.01 0.17 -0.13 -0.04 1.87 1.87 1mbhA9 LYS 128 HB3 0.02 -0.08 -0.12 -0.04 1.79 1.57 1mbhA9 LYS 128 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1mbhA9 LYS 128 HG3 0.01 0.01 -0.28 -0.04 1.46 1.15 1mbhA9 LYS 128 HD2 -0.04 -0.08 0.09 -0.04 1.69 1.62 1mbhA9 LYS 128 HD3 -0.01 0.06 0.07 -0.04 1.68 1.75 1mbhA9 LYS 128 HE2 -0.01 0.03 0.00 -0.04 2.99 2.96 1mbhA9 LYS 128 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1mbhA9 GLN 129 H 0.05 0.12 0.14 -0.55 8.47 8.23 1mbhA9 GLN 129 HA 0.13 0.19 0.53 -0.75 4.36 4.45 1mbhA9 GLN 129 HB2 0.23 -0.11 0.29 -0.04 2.15 2.51 1mbhA9 GLN 129 HB3 0.43 0.16 0.10 -0.04 2.02 2.67 1mbhA9 GLN 129 HG2 0.12 0.07 0.04 -0.04 2.40 2.59 1mbhA9 GLN 129 HG3 0.08 -0.13 0.14 -0.04 2.39 2.44 1mbhA9 GLN 129 HE21 0.12 0.03 0.01 -0.04 6.97 7.09 1mbhA9 GLN 129 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1mbhA9 CYS 130 H 0.15 0.22 0.17 -0.55 8.50 8.49 1mbhA9 CYS 130 HA 0.10 0.14 0.40 -0.75 4.58 4.46 1mbhA9 CYS 130 HB2 0.10 -0.05 0.09 -0.04 2.97 3.06 1mbhA9 CYS 130 HB3 0.25 0.06 -0.04 -0.04 2.97 3.20 1mbhA9 ARG 131 H -0.53 -0.04 -0.36 -0.55 8.46 6.98 1mbhA9 ARG 131 HA -2.19 0.04 0.32 -0.75 4.34 1.75 1mbhA9 ARG 131 HB2 -0.87 -0.09 -0.11 -0.04 1.90 0.79 1mbhA9 ARG 131 HB3 -0.34 0.07 -0.08 -0.04 1.80 1.40 1mbhA9 ARG 131 HG2 -0.07 0.05 -0.24 -0.04 1.67 1.37 1mbhA9 ARG 131 HG3 -0.09 -0.07 -0.02 -0.04 1.67 1.45 1mbhA9 ARG 131 HD2 -0.07 0.05 -0.06 -0.04 3.22 3.10 1mbhA9 ARG 131 HD3 0.01 0.02 -0.04 -0.04 3.22 3.18 1mbhA9 GLU 132 H -0.24 0.51 -0.23 -0.55 8.60 8.09 1mbhA9 GLU 132 HA -0.12 0.04 0.28 -0.75 4.29 3.74 1mbhA9 GLU 132 HB2 -0.08 0.06 0.16 -0.04 2.09 2.19 1mbhA9 GLU 132 HB3 -0.09 0.04 0.17 -0.04 1.99 2.07 1mbhA9 GLU 132 HG2 -0.11 -0.01 -0.18 -0.04 2.34 2.00 1mbhA9 GLU 132 HG3 -0.09 -0.00 -0.01 -0.04 2.34 2.20 1mbhA9 ARG 133 H -0.32 0.59 -0.17 -0.55 8.46 8.01 1mbhA9 ARG 133 HA -0.25 -0.02 0.35 -0.75 4.34 3.66 1mbhA9 ARG 133 HB2 -1.30 0.04 0.12 -0.04 1.90 0.71 1mbhA9 ARG 133 HB3 -0.69 0.10 0.09 -0.04 1.80 1.26 1mbhA9 ARG 133 HG2 -1.64 -0.05 -0.01 -0.04 1.67 -0.08 1mbhA9 ARG 133 HG3 -0.50 0.01 -0.02 -0.04 1.67 1.12 1mbhA9 ARG 133 HD2 -0.53 0.00 0.09 -0.04 3.22 2.75 1mbhA9 ARG 133 HD3 -2.06 0.00 0.04 -0.04 3.22 1.16 1mbhA9 TRP 134 H -0.21 0.32 -0.52 -0.55 7.97 7.02 1mbhA9 TRP 134 HA -0.16 0.18 0.56 -0.75 4.62 4.44 1mbhA9 TRP 134 HB2 -0.22 -0.00 0.07 -0.04 3.23 3.03 1mbhA9 TRP 134 HB3 -0.44 -0.04 0.16 -0.04 3.23 2.86 1mbhA9 TRP 134 HD1 -0.63 -0.09 -0.11 -0.04 7.22 6.35 1mbhA9 TRP 134 HE1 -0.00 0.15 0.04 -0.04 10.20 10.34 1mbhA9 TRP 134 HE3 0.01 -0.11 -0.07 -0.04 7.59 7.37 1mbhA9 TRP 134 HZ2 0.02 -0.03 -0.73 -0.04 7.44 6.65 1mbhA9 TRP 134 HZ3 0.04 -0.10 -0.09 -0.04 7.13 6.93 1mbhA9 TRP 134 HH2 0.03 -0.03 -0.07 -0.04 7.19 7.08 1mbhA9 HIS 135 H -0.02 0.62 0.11 -0.55 8.41 8.57 1mbhA9 HIS 135 HA -0.03 0.06 0.28 -0.75 4.63 4.19 1mbhA9 HIS 135 HB2 -0.00 0.03 0.09 -0.04 3.26 3.34 1mbhA9 HIS 135 HB3 0.03 -0.02 0.18 -0.04 3.20 3.35 1mbhA9 HIS 135 HD2 0.22 -0.05 0.05 -0.04 6.97 7.15 1mbhA9 HIS 135 HE1 0.36 0.03 -0.01 -0.04 7.75 8.08 1mbhA9 ASN 136 H -0.24 0.35 -0.99 -0.55 8.53 7.10 1mbhA9 ASN 136 HA -0.18 0.08 0.59 -0.75 4.76 4.50 1mbhA9 ASN 136 HB2 -0.47 0.15 -0.03 -0.04 2.88 2.49 1mbhA9 ASN 136 HB3 -0.52 -0.07 -0.05 -0.04 2.79 2.11 1mbhA9 ASN 136 HD21 -0.14 0.34 -0.26 -0.04 7.03 6.92 1mbhA9 ASN 136 HD22 -0.08 -0.12 -0.12 -0.04 7.74 7.38 1mbhA9 HIS 137 H -0.35 0.26 0.00 -0.55 8.41 7.78 1mbhA9 HIS 137 HA -0.15 0.08 0.61 -0.75 4.63 4.41 1mbhA9 HIS 137 HB2 -0.26 0.12 0.30 -0.04 3.26 3.39 1mbhA9 HIS 137 HB3 -0.17 -0.05 0.08 -0.04 3.20 3.02 1mbhA9 HIS 137 HD2 -0.29 0.10 0.14 -0.04 6.97 6.88 1mbhA9 HIS 137 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.58 1mbhA9 LEU 138 H -0.32 0.30 0.21 -0.55 8.37 8.01 1mbhA9 LEU 138 HA -0.36 0.11 0.94 -0.75 4.35 4.29 1mbhA9 LEU 138 HB2 -0.52 0.06 0.03 -0.04 1.64 1.16 1mbhA9 LEU 138 HB3 -0.24 -0.02 -0.00 -0.04 1.64 1.33 1mbhA9 LEU 138 HG -0.50 0.10 0.27 -0.04 1.64 1.47 1mbhA9 LEU 138 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 1mbhA9 LEU 138 HD23 -0.13 -0.04 0.01 -0.04 0.89 0.69 1mbhA9 ASN 139 H -0.43 0.13 0.06 -0.55 8.53 7.74 1mbhA9 ASN 139 HA -1.40 0.11 0.56 -0.75 4.76 3.28 1mbhA9 ASN 139 HB2 -0.23 0.05 -0.05 -0.04 2.88 2.60 1mbhA9 ASN 139 HB3 -0.10 -0.01 -0.04 -0.04 2.79 2.59 1mbhA9 ASN 139 HD21 0.28 -0.00 -0.08 -0.04 7.03 7.18 1mbhA9 ASN 139 HD22 0.41 -0.05 -0.04 -0.04 7.74 8.02 1mbhA9 PRO 140 HA 0.10 0.02 0.37 -0.51 4.44 4.42 1mbhA9 PRO 140 HB2 0.02 0.02 -0.01 -0.04 2.28 2.26 1mbhA9 PRO 140 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1mbhA9 PRO 140 HG2 -0.08 0.05 0.08 -0.04 2.03 2.03 1mbhA9 PRO 140 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 1mbhA9 PRO 140 HD2 -0.32 0.06 0.09 -0.04 3.68 3.47 1mbhA9 PRO 140 HD3 -0.19 0.05 0.21 -0.04 3.65 3.68 1mbhA9 GLU 141 H 0.22 0.13 0.10 -0.55 8.60 8.50 1mbhA9 GLU 141 HA 0.47 0.17 0.30 -0.75 4.29 4.48 1mbhA9 GLU 141 HB2 0.11 -0.03 0.07 -0.04 2.09 2.21 1mbhA9 GLU 141 HB3 0.07 0.07 -0.02 -0.04 1.99 2.07 1mbhA9 GLU 141 HG2 0.23 0.03 -0.09 -0.04 2.34 2.47 1mbhA9 GLU 141 HG3 0.28 -0.01 0.07 -0.04 2.34 2.63