============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 12 1.000 1.887 17.266 2.601 -99.200 -91.000 PHE 15 1.000 8.648 15.297 0.410 -99.200 -91.000 TYR 22 0.840 -3.445 22.971 3.051 -99.200 -91.000 TYR 61 0.840 -1.011 11.420 3.670 -99.200 -91.000 PHE 64 1.000 4.222 13.090 -1.100 -99.200 -91.000 PHE 67 1.000 5.480 14.086 -6.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kdhA9 MET 90 HA 0.04 -0.09 0.21 -0.75 4.52 3.92 2kdhA9 MET 90 HB2 0.07 0.00 0.08 -0.04 2.15 2.26 2kdhA9 MET 90 HB3 0.03 -0.03 -0.04 -0.04 2.03 1.95 2kdhA9 MET 90 HG2 0.02 -0.02 0.01 -0.04 2.63 2.59 2kdhA9 MET 90 HG3 0.03 0.01 0.04 -0.04 2.56 2.59 2kdhA9 MET 90 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 2kdhA9 GLY 91 H 0.04 0.16 0.12 -0.55 8.43 8.21 2kdhA9 GLY 91 HA2 0.06 -0.09 0.19 -0.51 4.01 3.66 2kdhA9 GLY 91 HA3 0.09 0.21 0.67 -0.51 4.01 4.48 2kdhA9 LYS 92 H 0.06 0.04 -0.00 -0.55 8.42 7.97 2kdhA9 LYS 92 HA 0.03 0.22 0.53 -0.75 4.32 4.34 2kdhA9 LYS 92 HB2 0.03 -0.07 -0.44 -0.04 1.87 1.35 2kdhA9 LYS 92 HB3 0.03 -0.13 0.08 -0.04 1.79 1.73 2kdhA9 LYS 92 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 2kdhA9 LYS 92 HG3 0.02 0.25 0.23 -0.04 1.46 1.92 2kdhA9 LYS 92 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.59 2kdhA9 LYS 92 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.60 2kdhA9 LYS 92 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2kdhA9 LYS 92 HE3 0.02 0.07 0.04 -0.04 2.99 3.07 2kdhA9 SER 93 H 0.04 -0.01 0.21 -0.55 8.46 8.16 2kdhA9 SER 93 HA 0.03 0.37 0.86 -0.75 4.49 4.99 2kdhA9 SER 93 HB2 0.02 0.08 -0.10 -0.04 3.95 3.92 2kdhA9 SER 93 HB3 0.03 -0.18 0.11 -0.04 3.93 3.86 2kdhA9 GLU 94 H 0.04 0.28 0.18 -0.55 8.60 8.55 2kdhA9 GLU 94 HA 0.16 0.06 0.37 -0.75 4.29 4.13 2kdhA9 GLU 94 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 2kdhA9 GLU 94 HB3 0.11 0.05 0.09 -0.04 1.99 2.19 2kdhA9 GLU 94 HG2 -0.03 0.04 0.07 -0.04 2.34 2.38 2kdhA9 GLU 94 HG3 0.01 -0.05 0.15 -0.04 2.34 2.41 2kdhA9 GLU 95 H 0.06 -0.01 -0.56 -0.55 8.60 7.54 2kdhA9 GLU 95 HA 0.05 0.13 0.41 -0.75 4.29 4.12 2kdhA9 GLU 95 HB2 0.03 0.04 0.07 -0.04 2.09 2.20 2kdhA9 GLU 95 HB3 0.04 -0.13 0.09 -0.04 1.99 1.95 2kdhA9 GLU 95 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 2kdhA9 GLU 95 HG3 0.02 0.04 -0.27 -0.04 2.34 2.09 2kdhA9 GLU 96 H 0.06 0.03 0.01 -0.55 8.60 8.15 2kdhA9 GLU 96 HA 0.04 0.19 0.68 -0.75 4.29 4.44 2kdhA9 GLU 96 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 2kdhA9 GLU 96 HB3 0.06 -0.11 0.02 -0.04 1.99 1.92 2kdhA9 GLU 96 HG2 0.03 0.04 -0.06 -0.04 2.34 2.31 2kdhA9 GLU 96 HG3 0.03 0.02 0.02 -0.04 2.34 2.38 2kdhA9 LEU 97 H 0.12 0.71 0.04 -0.55 8.37 8.69 2kdhA9 LEU 97 HA 0.24 0.09 0.31 -0.75 4.35 4.25 2kdhA9 LEU 97 HB2 0.18 0.03 -0.02 -0.04 1.64 1.79 2kdhA9 LEU 97 HB3 0.40 -0.00 -0.12 -0.04 1.64 1.88 2kdhA9 LEU 97 HG 0.03 -0.01 -0.15 -0.04 1.64 1.46 2kdhA9 LEU 97 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 2kdhA9 LEU 97 HD23 0.06 -0.04 -0.22 -0.04 0.89 0.65 2kdhA9 SER 98 H 0.13 0.32 -0.46 -0.55 8.46 7.90 2kdhA9 SER 98 HA -0.31 0.00 0.43 -0.75 4.49 3.85 2kdhA9 SER 98 HB2 -0.10 0.15 0.12 -0.04 3.95 4.08 2kdhA9 SER 98 HB3 -0.11 0.08 0.00 -0.04 3.93 3.86 2kdhA9 ASP 99 H 0.02 0.23 -0.31 -0.55 8.40 7.79 2kdhA9 ASP 99 HA -0.05 0.03 0.41 -0.75 4.63 4.27 2kdhA9 ASP 99 HB2 0.01 0.04 0.21 -0.04 2.71 2.92 2kdhA9 ASP 99 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68 2kdhA9 LEU 100 H 0.09 0.28 -0.78 -0.55 8.37 7.41 2kdhA9 LEU 100 HA -0.25 0.14 0.69 -0.75 4.35 4.18 2kdhA9 LEU 100 HB2 0.25 0.05 0.12 -0.04 1.64 2.02 2kdhA9 LEU 100 HB3 0.53 -0.03 -0.02 -0.04 1.64 2.08 2kdhA9 LEU 100 HG -0.08 -0.06 0.04 -0.04 1.64 1.50 2kdhA9 LEU 100 HD13 0.00 -0.01 -0.23 -0.04 0.93 0.65 2kdhA9 LEU 100 HD23 0.34 -0.01 0.06 -0.04 0.89 1.23 2kdhA9 PHE 101 H 0.19 0.35 0.04 -0.55 8.34 8.38 2kdhA9 PHE 101 HA -0.12 0.01 0.33 -0.75 4.62 4.08 2kdhA9 PHE 101 HB2 -0.01 0.03 0.16 -0.04 3.15 3.29 2kdhA9 PHE 101 HB3 -0.16 0.10 0.08 -0.04 3.06 3.04 2kdhA9 PHE 101 HD2 -0.25 0.02 -0.13 -0.04 7.28 6.89 2kdhA9 PHE 101 HE2 -0.12 0.17 -0.17 -0.04 7.38 7.22 2kdhA9 PHE 101 HZ -0.07 0.01 0.06 -0.04 7.32 7.29 2kdhA9 ARG 102 H -0.07 0.21 -0.63 -0.55 8.46 7.42 2kdhA9 ARG 102 HA -0.06 0.01 0.36 -0.75 4.34 3.89 2kdhA9 ARG 102 HB2 -0.08 -0.00 -0.01 -0.04 1.90 1.77 2kdhA9 ARG 102 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.73 2kdhA9 ARG 102 HG2 -0.14 0.00 -0.32 -0.04 1.67 1.17 2kdhA9 ARG 102 HG3 -0.16 0.02 -0.15 -0.04 1.67 1.34 2kdhA9 ARG 102 HD2 -0.07 -0.08 0.00 -0.04 3.22 3.03 2kdhA9 ARG 102 HD3 -0.07 -0.01 0.14 -0.04 3.22 3.23 2kdhA9 MET 103 H -0.39 0.30 -0.29 -0.55 8.47 7.54 2kdhA9 MET 103 HA -0.21 0.07 0.40 -0.75 4.52 4.03 2kdhA9 MET 103 HB2 -0.38 0.03 0.15 -0.04 2.15 1.91 2kdhA9 MET 103 HB3 -0.83 0.01 0.12 -0.04 2.03 1.29 2kdhA9 MET 103 HG2 -0.19 0.00 -0.07 -0.04 2.63 2.33 2kdhA9 MET 103 HG3 -0.16 -0.01 0.02 -0.04 2.56 2.37 2kdhA9 MET 103 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.98 2kdhA9 PHE 104 H -1.04 0.39 -0.05 -0.55 8.34 7.09 2kdhA9 PHE 104 HA -0.19 0.03 0.32 -0.75 4.62 4.02 2kdhA9 PHE 104 HB2 -0.65 0.06 0.00 -0.04 3.15 2.52 2kdhA9 PHE 104 HB3 -0.42 -0.09 -0.00 -0.04 3.06 2.51 2kdhA9 PHE 104 HD2 -0.49 -0.05 -0.09 -0.04 7.28 6.61 2kdhA9 PHE 104 HE2 0.13 -0.00 -0.10 -0.04 7.38 7.36 2kdhA9 PHE 104 HZ 0.13 0.06 -0.03 -0.04 7.32 7.44 2kdhA9 ASP 105 H -0.28 0.33 -0.78 -0.55 8.40 7.12 2kdhA9 ASP 105 HA -0.18 -0.07 0.36 -0.75 4.63 3.98 2kdhA9 ASP 105 HB2 -0.30 0.11 0.06 -0.04 2.71 2.54 2kdhA9 ASP 105 HB3 -0.15 0.30 0.16 -0.04 2.70 2.98 2kdhA9 LYS 106 H -0.07 0.85 0.16 -0.55 8.42 8.81 2kdhA9 LYS 106 HA -0.05 0.15 0.48 -0.75 4.32 4.14 2kdhA9 LYS 106 HB2 -0.03 0.13 0.06 -0.04 1.87 1.99 2kdhA9 LYS 106 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.70 2kdhA9 LYS 106 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 2kdhA9 LYS 106 HG3 -0.03 0.03 0.08 -0.04 1.46 1.50 2kdhA9 LYS 106 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2kdhA9 LYS 106 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2kdhA9 LYS 106 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2kdhA9 LYS 106 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 2kdhA9 ASN 107 H -0.05 0.01 -0.27 -0.55 8.53 7.69 2kdhA9 ASN 107 HA -0.01 0.15 0.60 -0.75 4.76 4.75 2kdhA9 ASN 107 HB2 -0.01 -0.04 -0.03 -0.04 2.88 2.76 2kdhA9 ASN 107 HB3 -0.00 0.03 0.04 -0.04 2.79 2.82 2kdhA9 ASN 107 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.87 2kdhA9 ASN 107 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.71 2kdhA9 ALA 108 H -0.03 0.10 -0.38 -0.55 8.40 7.54 2kdhA9 ALA 108 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 2kdhA9 ALA 108 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.28 2kdhA9 ASP 109 H 0.02 -0.00 0.14 -0.55 8.40 8.01 2kdhA9 ASP 109 HA 0.08 0.12 0.41 -0.75 4.63 4.49 2kdhA9 ASP 109 HB2 0.17 -0.06 -0.00 -0.04 2.71 2.77 2kdhA9 ASP 109 HB3 0.07 0.35 0.04 -0.04 2.70 3.12 2kdhA9 GLY 110 H 0.03 0.07 0.15 -0.55 8.43 8.14 2kdhA9 GLY 110 HA2 -0.05 0.03 0.36 -0.51 4.01 3.84 2kdhA9 GLY 110 HA3 -0.21 0.24 0.87 -0.51 4.01 4.40 2kdhA9 TYR 111 H 0.26 0.07 -0.25 -0.55 8.29 7.83 2kdhA9 TYR 111 HA 0.31 0.26 0.84 -0.75 4.56 5.22 2kdhA9 TYR 111 HB2 0.06 -0.00 -0.14 -0.04 3.06 2.94 2kdhA9 TYR 111 HB3 0.10 -0.06 -0.09 -0.04 2.98 2.88 2kdhA9 TYR 111 HD2 0.07 -0.02 -0.26 -0.04 7.15 6.89 2kdhA9 TYR 111 HE2 0.03 0.04 -0.04 -0.04 6.85 6.84 2kdhA9 ILE 112 H 0.24 0.36 0.13 -0.55 8.25 8.42 2kdhA9 ILE 112 HA -0.03 0.13 0.92 -0.75 4.18 4.44 2kdhA9 ILE 112 HB -0.02 0.08 0.22 -0.04 1.89 2.13 2kdhA9 ILE 112 HG12 -0.34 0.02 -0.23 -0.04 1.49 0.90 2kdhA9 ILE 112 HG13 -0.54 -0.03 -0.40 -0.04 1.21 0.20 2kdhA9 ILE 112 HG23 -0.14 0.01 -0.11 -0.04 0.93 0.64 2kdhA9 ILE 112 HD13 -0.76 0.00 -0.11 -0.04 0.88 -0.04 2kdhA9 ASP 113 H 0.02 0.16 0.05 -0.55 8.40 8.08 2kdhA9 ASP 113 HA 0.04 0.22 0.44 -0.75 4.63 4.58 2kdhA9 ASP 113 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 2kdhA9 ASP 113 HB3 0.02 -0.14 0.15 -0.04 2.70 2.69 2kdhA9 LEU 114 H 0.02 0.25 0.12 -0.55 8.37 8.22 2kdhA9 LEU 114 HA 0.03 0.12 0.38 -0.75 4.35 4.13 2kdhA9 LEU 114 HB2 0.02 0.01 0.10 -0.04 1.64 1.72 2kdhA9 LEU 114 HB3 0.02 0.04 -0.00 -0.04 1.64 1.65 2kdhA9 LEU 114 HG 0.04 -0.02 -0.04 -0.04 1.64 1.57 2kdhA9 LEU 114 HD13 0.02 0.03 0.04 -0.04 0.93 0.98 2kdhA9 LEU 114 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 2kdhA9 ASP 115 H 0.01 0.09 -0.15 -0.55 8.40 7.80 2kdhA9 ASP 115 HA 0.01 0.12 0.38 -0.75 4.63 4.38 2kdhA9 ASP 115 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 2kdhA9 ASP 115 HB3 0.00 0.08 -0.05 -0.04 2.70 2.69 2kdhA9 GLU 116 H -0.01 0.13 -0.63 -0.55 8.60 7.54 2kdhA9 GLU 116 HA -0.02 0.13 0.54 -0.75 4.29 4.19 2kdhA9 GLU 116 HB2 -0.05 0.13 0.05 -0.04 2.09 2.18 2kdhA9 GLU 116 HB3 -0.06 0.10 0.08 -0.04 1.99 2.06 2kdhA9 GLU 116 HG2 -0.01 0.07 -0.06 -0.04 2.34 2.30 2kdhA9 GLU 116 HG3 -0.01 -0.14 0.02 -0.04 2.34 2.17 2kdhA9 LEU 117 H -0.02 0.33 -0.11 -0.55 8.37 8.02 2kdhA9 LEU 117 HA -0.08 0.04 0.29 -0.75 4.35 3.84 2kdhA9 LEU 117 HB2 0.03 0.10 0.03 -0.04 1.64 1.75 2kdhA9 LEU 117 HB3 0.06 0.02 0.01 -0.04 1.64 1.69 2kdhA9 LEU 117 HG -0.03 0.04 0.01 -0.04 1.64 1.61 2kdhA9 LEU 117 HD13 0.10 0.00 -0.14 -0.04 0.93 0.84 2kdhA9 LEU 117 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.65 2kdhA9 LYS 118 H -0.00 0.11 -1.02 -0.55 8.42 6.95 2kdhA9 LYS 118 HA 0.01 0.06 0.39 -0.75 4.32 4.03 2kdhA9 LYS 118 HB2 0.01 -0.00 0.06 -0.04 1.87 1.89 2kdhA9 LYS 118 HB3 0.00 0.14 0.10 -0.04 1.79 1.99 2kdhA9 LYS 118 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2kdhA9 LYS 118 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 2kdhA9 LYS 118 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2kdhA9 LYS 118 HD3 0.01 0.01 -0.23 -0.04 1.68 1.42 2kdhA9 LYS 118 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.90 2kdhA9 LYS 118 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 2kdhA9 ILE 119 H -0.01 0.30 0.00 -0.55 8.25 7.99 2kdhA9 ILE 119 HA 0.01 0.12 0.67 -0.75 4.18 4.22 2kdhA9 ILE 119 HB -0.01 0.04 0.15 -0.04 1.89 2.03 2kdhA9 ILE 119 HG12 -0.00 0.01 0.02 -0.04 1.49 1.48 2kdhA9 ILE 119 HG13 0.00 -0.04 -0.11 -0.04 1.21 1.02 2kdhA9 ILE 119 HG23 0.00 -0.01 0.02 -0.04 0.93 0.91 2kdhA9 ILE 119 HD13 -0.00 0.00 0.13 -0.04 0.88 0.96 2kdhA9 MET 120 H -0.02 0.65 0.05 -0.55 8.47 8.61 2kdhA9 MET 120 HA 0.04 0.06 0.36 -0.75 4.52 4.23 2kdhA9 MET 120 HB2 -0.05 0.03 0.05 -0.04 2.15 2.14 2kdhA9 MET 120 HB3 -0.09 -0.03 0.02 -0.04 2.03 1.89 2kdhA9 MET 120 HG2 0.06 0.02 0.03 -0.04 2.63 2.70 2kdhA9 MET 120 HG3 -0.23 -0.07 -0.01 -0.04 2.56 2.21 2kdhA9 MET 120 HE3 -1.56 -0.01 -0.08 -0.04 2.10 0.41 2kdhA9 LEU 121 H 0.00 0.26 -0.64 -0.55 8.37 7.44 2kdhA9 LEU 121 HA 0.03 0.13 0.58 -0.75 4.35 4.34 2kdhA9 LEU 121 HB2 0.02 0.26 0.08 -0.04 1.64 1.96 2kdhA9 LEU 121 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.54 2kdhA9 LEU 121 HG 0.05 -0.02 0.05 -0.04 1.64 1.68 2kdhA9 LEU 121 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 2kdhA9 LEU 121 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 2kdhA9 GLN 122 H 0.02 0.32 -0.31 -0.55 8.47 7.95 2kdhA9 GLN 122 HA 0.02 -0.07 0.38 -0.75 4.36 3.93 2kdhA9 GLN 122 HB2 0.01 0.27 0.29 -0.04 2.15 2.68 2kdhA9 GLN 122 HB3 0.02 0.00 -0.03 -0.04 2.02 1.97 2kdhA9 GLN 122 HG2 0.01 -0.06 0.09 -0.04 2.40 2.39 2kdhA9 GLN 122 HG3 0.01 0.09 0.11 -0.04 2.39 2.57 2kdhA9 GLN 122 HE21 0.01 0.01 0.04 -0.04 6.97 6.98 2kdhA9 GLN 122 HE22 0.00 -0.03 0.01 -0.04 7.69 7.64 2kdhA9 ALA 123 H 0.04 0.21 -0.88 -0.55 8.40 7.22 2kdhA9 ALA 123 HA 0.03 0.01 0.31 -0.75 4.34 3.94 2kdhA9 ALA 123 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 2kdhA9 THR 124 H 0.03 0.62 -0.41 -0.55 8.28 7.97 2kdhA9 THR 124 HA 0.03 0.18 0.81 -0.75 4.39 4.65 2kdhA9 THR 124 HB 0.04 -0.01 -0.05 -0.04 4.32 4.26 2kdhA9 THR 124 HG23 0.03 -0.04 -0.10 -0.04 1.22 1.07 2kdhA9 GLY 125 H 0.02 0.67 -0.15 -0.55 8.43 8.42 2kdhA9 GLY 125 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 2kdhA9 GLY 125 HA3 0.01 0.07 0.49 -0.51 4.01 4.07 2kdhA9 GLU 126 H 0.02 0.10 -0.23 -0.55 8.60 7.94 2kdhA9 GLU 126 HA 0.02 0.03 0.20 -0.75 4.29 3.79 2kdhA9 GLU 126 HB2 0.02 -0.01 -0.03 -0.04 2.09 2.03 2kdhA9 GLU 126 HB3 0.03 0.07 -0.14 -0.04 1.99 1.90 2kdhA9 GLU 126 HG2 0.02 -0.14 -0.39 -0.04 2.34 1.79 2kdhA9 GLU 126 HG3 0.02 -0.05 0.00 -0.04 2.34 2.26 2kdhA9 THR 127 H 0.01 0.26 0.27 -0.55 8.28 8.27 2kdhA9 THR 127 HA 0.01 0.13 0.85 -0.75 4.39 4.63 2kdhA9 THR 127 HB 0.01 -0.07 0.09 -0.04 4.32 4.30 2kdhA9 THR 127 HG23 0.01 0.07 -0.11 -0.04 1.22 1.15 2kdhA9 ILE 128 H 0.01 0.29 0.00 -0.55 8.25 8.00 2kdhA9 ILE 128 HA 0.00 0.18 0.81 -0.75 4.18 4.42 2kdhA9 ILE 128 HB 0.00 -0.07 0.04 -0.04 1.89 1.82 2kdhA9 ILE 128 HG12 0.01 -0.02 -0.30 -0.04 1.49 1.14 2kdhA9 ILE 128 HG13 0.01 0.02 -0.23 -0.04 1.21 0.97 2kdhA9 ILE 128 HG23 0.01 0.03 -0.29 -0.04 0.93 0.63 2kdhA9 ILE 128 HD13 0.01 0.01 -0.19 -0.04 0.88 0.66 2kdhA9 THR 129 H 0.00 0.13 0.13 -0.55 8.28 7.99 2kdhA9 THR 129 HA 0.00 0.14 0.46 -0.75 4.39 4.24 2kdhA9 THR 129 HB 0.00 -0.08 0.10 -0.04 4.32 4.31 2kdhA9 THR 129 HG23 0.00 0.05 0.04 -0.04 1.22 1.27 2kdhA9 GLU 130 H 0.00 0.20 0.19 -0.55 8.60 8.45 2kdhA9 GLU 130 HA 0.01 0.13 0.38 -0.75 4.29 4.05 2kdhA9 GLU 130 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 2kdhA9 GLU 130 HB3 0.00 0.08 0.17 -0.04 1.99 2.20 2kdhA9 GLU 130 HG2 0.00 -0.26 0.15 -0.04 2.34 2.19 2kdhA9 GLU 130 HG3 0.00 0.05 -0.09 -0.04 2.34 2.26 2kdhA9 ASP 131 H 0.00 0.07 -0.33 -0.55 8.40 7.60 2kdhA9 ASP 131 HA 0.00 0.07 0.37 -0.75 4.63 4.32 2kdhA9 ASP 131 HB2 0.00 0.03 0.06 -0.04 2.71 2.76 2kdhA9 ASP 131 HB3 0.00 -0.03 0.00 -0.04 2.70 2.63 2kdhA9 ASP 132 H 0.00 0.47 -0.55 -0.55 8.40 7.78 2kdhA9 ASP 132 HA 0.00 0.08 0.42 -0.75 4.63 4.37 2kdhA9 ASP 132 HB2 0.00 0.11 0.06 -0.04 2.71 2.85 2kdhA9 ASP 132 HB3 0.01 0.04 -0.11 -0.04 2.70 2.59 2kdhA9 ILE 133 H 0.01 0.43 -0.43 -0.55 8.25 7.71 2kdhA9 ILE 133 HA 0.02 0.10 0.38 -0.75 4.18 3.93 2kdhA9 ILE 133 HB 0.01 -0.00 0.20 -0.04 1.89 2.06 2kdhA9 ILE 133 HG12 0.01 0.06 0.12 -0.04 1.49 1.64 2kdhA9 ILE 133 HG13 0.01 -0.05 0.06 -0.04 1.21 1.19 2kdhA9 ILE 133 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2kdhA9 ILE 133 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2kdhA9 GLU 134 H 0.01 0.25 -0.03 -0.55 8.60 8.29 2kdhA9 GLU 134 HA 0.02 -0.03 0.32 -0.75 4.29 3.85 2kdhA9 GLU 134 HB2 0.01 0.12 0.03 -0.04 2.09 2.21 2kdhA9 GLU 134 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2kdhA9 GLU 134 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2kdhA9 GLU 134 HG3 0.01 -0.07 0.07 -0.04 2.34 2.32 2kdhA9 GLU 135 H 0.01 0.11 -1.16 -0.55 8.60 7.01 2kdhA9 GLU 135 HA -0.01 0.01 0.31 -0.75 4.29 3.84 2kdhA9 GLU 135 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.07 2kdhA9 GLU 135 HB3 -0.01 0.15 0.06 -0.04 1.99 2.14 2kdhA9 GLU 135 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.31 2kdhA9 GLU 135 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 2kdhA9 LEU 136 H 0.01 0.59 -0.13 -0.55 8.37 8.29 2kdhA9 LEU 136 HA -0.11 0.12 0.64 -0.75 4.35 4.26 2kdhA9 LEU 136 HB2 0.07 0.06 0.09 -0.04 1.64 1.82 2kdhA9 LEU 136 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 2kdhA9 LEU 136 HG -0.03 -0.05 -0.08 -0.04 1.64 1.43 2kdhA9 LEU 136 HD13 0.05 0.01 0.01 -0.04 0.93 0.95 2kdhA9 LEU 136 HD23 -0.15 0.01 -0.01 -0.04 0.89 0.69 2kdhA9 MET 137 H 0.04 0.28 -0.18 -0.55 8.47 8.07 2kdhA9 MET 137 HA 0.11 -0.02 0.25 -0.75 4.52 4.11 2kdhA9 MET 137 HB2 0.04 -0.03 0.10 -0.04 2.15 2.22 2kdhA9 MET 137 HB3 0.04 0.14 -0.01 -0.04 2.03 2.15 2kdhA9 MET 137 HG2 0.04 -0.02 -0.02 -0.04 2.63 2.60 2kdhA9 MET 137 HG3 0.06 -0.03 0.03 -0.04 2.56 2.58 2kdhA9 MET 137 HE3 0.07 -0.00 -0.23 -0.04 2.10 1.89 2kdhA9 LYS 138 H 0.01 0.26 -0.87 -0.55 8.42 7.26 2kdhA9 LYS 138 HA 0.02 0.15 0.26 -0.75 4.32 3.99 2kdhA9 LYS 138 HB2 -0.01 0.17 0.03 -0.04 1.87 2.02 2kdhA9 LYS 138 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.68 2kdhA9 LYS 138 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2kdhA9 LYS 138 HG3 0.00 0.00 0.01 -0.04 1.46 1.44 2kdhA9 LYS 138 HD2 -0.00 0.09 -0.03 -0.04 1.69 1.70 2kdhA9 LYS 138 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 2kdhA9 LYS 138 HE2 0.01 0.04 -0.16 -0.04 2.99 2.85 2kdhA9 LYS 138 HE3 0.01 0.05 -0.09 -0.04 2.99 2.92 2kdhA9 ASP 139 H -0.06 0.26 -0.06 -0.55 8.40 8.00 2kdhA9 ASP 139 HA -0.05 0.04 0.35 -0.75 4.63 4.22 2kdhA9 ASP 139 HB2 -0.25 0.04 0.20 -0.04 2.71 2.66 2kdhA9 ASP 139 HB3 -0.28 0.10 -0.02 -0.04 2.70 2.46 2kdhA9 GLY 140 H 0.09 0.33 -0.36 -0.55 8.43 7.94 2kdhA9 GLY 140 HA2 0.28 0.33 0.76 -0.51 4.01 4.86 2kdhA9 GLY 140 HA3 0.46 -0.06 0.18 -0.51 4.01 4.08 2kdhA9 ASP 141 H 0.09 0.33 -0.42 -0.55 8.40 7.85 2kdhA9 ASP 141 HA 0.09 0.05 0.85 -0.75 4.63 4.85 2kdhA9 ASP 141 HB2 0.10 -0.05 -0.14 -0.04 2.71 2.58 2kdhA9 ASP 141 HB3 0.06 -0.00 0.27 -0.04 2.70 2.99 2kdhA9 LYS 142 H 0.05 0.21 -0.04 -0.55 8.42 8.08 2kdhA9 LYS 142 HA 0.02 0.13 0.51 -0.75 4.32 4.22 2kdhA9 LYS 142 HB2 0.02 0.00 0.12 -0.04 1.87 1.98 2kdhA9 LYS 142 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 2kdhA9 LYS 142 HG2 0.00 -0.05 0.08 -0.04 1.46 1.46 2kdhA9 LYS 142 HG3 0.00 0.23 0.06 -0.04 1.46 1.71 2kdhA9 LYS 142 HD2 0.00 -0.06 0.01 -0.04 1.69 1.61 2kdhA9 LYS 142 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2kdhA9 LYS 142 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2kdhA9 LYS 142 HE3 -0.00 0.16 0.02 -0.04 2.99 3.13 2kdhA9 ASN 143 H 0.04 -0.01 -0.36 -0.55 8.53 7.65 2kdhA9 ASN 143 HA 0.02 0.20 0.57 -0.75 4.76 4.79 2kdhA9 ASN 143 HB2 0.03 -0.14 0.03 -0.04 2.88 2.76 2kdhA9 ASN 143 HB3 0.02 0.07 0.09 -0.04 2.79 2.93 2kdhA9 ASN 143 HD21 0.04 -0.01 0.04 -0.04 7.03 7.06 2kdhA9 ASN 143 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 2kdhA9 ASN 144 H 0.03 0.32 -0.39 -0.55 8.53 7.95 2kdhA9 ASN 144 HA 0.03 0.03 0.28 -0.75 4.76 4.34 2kdhA9 ASN 144 HB2 0.02 0.05 -0.58 -0.04 2.88 2.33 2kdhA9 ASN 144 HB3 0.01 0.09 0.08 -0.04 2.79 2.93 2kdhA9 ASN 144 HD21 0.01 0.01 0.08 -0.04 7.03 7.10 2kdhA9 ASN 144 HD22 0.01 -0.04 0.01 -0.04 7.74 7.69 2kdhA9 ASP 145 H 0.03 -0.04 -0.63 -0.55 8.40 7.21 2kdhA9 ASP 145 HA 0.01 0.14 0.32 -0.75 4.63 4.35 2kdhA9 ASP 145 HB2 0.03 -0.07 0.01 -0.04 2.71 2.64 2kdhA9 ASP 145 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 2kdhA9 GLY 146 H 0.03 -0.05 -0.56 -0.55 8.43 7.30 2kdhA9 GLY 146 HA2 0.03 -0.04 0.20 -0.51 4.01 3.69 2kdhA9 GLY 146 HA3 0.01 0.22 0.70 -0.51 4.01 4.43 2kdhA9 ARG 147 H 0.05 0.03 -0.11 -0.55 8.46 7.88 2kdhA9 ARG 147 HA 0.08 0.09 0.47 -0.75 4.34 4.22 2kdhA9 ARG 147 HB2 0.01 0.06 -0.58 -0.04 1.90 1.35 2kdhA9 ARG 147 HB3 0.07 -0.04 -0.17 -0.04 1.80 1.62 2kdhA9 ARG 147 HG2 0.14 -0.10 -0.16 -0.04 1.67 1.51 2kdhA9 ARG 147 HG3 0.02 0.10 -0.04 -0.04 1.67 1.70 2kdhA9 ARG 147 HD2 -0.23 -0.03 -0.14 -0.04 3.22 2.78 2kdhA9 ARG 147 HD3 -0.43 -0.00 -0.12 -0.04 3.22 2.63 2kdhA9 ILE 148 H 0.14 0.38 0.07 -0.55 8.25 8.29 2kdhA9 ILE 148 HA 0.16 0.17 0.85 -0.75 4.18 4.60 2kdhA9 ILE 148 HB 0.12 -0.04 0.26 -0.04 1.89 2.19 2kdhA9 ILE 148 HG12 0.13 0.04 -0.31 -0.04 1.49 1.31 2kdhA9 ILE 148 HG13 0.10 0.00 -0.11 -0.04 1.21 1.16 2kdhA9 ILE 148 HG23 0.23 0.01 -0.08 -0.04 0.93 1.04 2kdhA9 ILE 148 HD13 0.11 -0.00 -0.13 -0.04 0.88 0.81 2kdhA9 ASP 149 H 0.17 0.16 0.12 -0.55 8.40 8.30 2kdhA9 ASP 149 HA 0.16 0.21 0.62 -0.75 4.63 4.87 2kdhA9 ASP 149 HB2 0.07 -0.01 0.18 -0.04 2.71 2.91 2kdhA9 ASP 149 HB3 0.17 0.09 0.05 -0.04 2.70 2.97 2kdhA9 TYR 150 H -0.11 0.18 0.17 -0.55 8.29 7.98 2kdhA9 TYR 150 HA -0.30 0.16 0.47 -0.75 4.56 4.14 2kdhA9 TYR 150 HB2 -0.59 0.11 0.17 -0.04 3.06 2.71 2kdhA9 TYR 150 HB3 -0.20 -0.10 0.25 -0.04 2.98 2.89 2kdhA9 TYR 150 HD2 0.00 0.01 0.04 -0.04 7.15 7.16 2kdhA9 TYR 150 HE2 0.08 0.01 -0.12 -0.04 6.85 6.78 2kdhA9 ASP 151 H -0.08 0.14 0.08 -0.55 8.40 8.00 2kdhA9 ASP 151 HA -0.38 0.06 0.37 -0.75 4.63 3.92 2kdhA9 ASP 151 HB2 -0.08 -0.01 0.17 -0.04 2.71 2.75 2kdhA9 ASP 151 HB3 -0.04 0.02 0.01 -0.04 2.70 2.65 2kdhA9 GLU 152 H 0.04 -0.05 -0.61 -0.55 8.60 7.43 2kdhA9 GLU 152 HA 0.05 0.06 0.44 -0.75 4.29 4.09 2kdhA9 GLU 152 HB2 0.12 -0.25 0.09 -0.04 2.09 2.01 2kdhA9 GLU 152 HB3 0.16 0.37 0.13 -0.04 1.99 2.62 2kdhA9 GLU 152 HG2 0.07 0.03 0.07 -0.04 2.34 2.47 2kdhA9 GLU 152 HG3 0.06 -0.08 0.03 -0.04 2.34 2.30 2kdhA9 PHE 153 H 0.25 0.39 -0.23 -0.55 8.34 8.20 2kdhA9 PHE 153 HA 0.17 0.04 0.47 -0.75 4.62 4.54 2kdhA9 PHE 153 HB2 0.34 0.11 0.15 -0.04 3.15 3.71 2kdhA9 PHE 153 HB3 0.25 0.04 0.22 -0.04 3.06 3.53 2kdhA9 PHE 153 HD2 0.12 -0.02 -0.02 -0.04 7.28 7.32 2kdhA9 PHE 153 HE2 -0.33 0.03 -0.06 -0.04 7.38 6.97 2kdhA9 PHE 153 HZ 0.04 0.06 -0.09 -0.04 7.32 7.28 2kdhA9 LEU 154 H -0.02 0.39 -0.11 -0.55 8.37 8.08 2kdhA9 LEU 154 HA -0.18 -0.04 0.30 -0.75 4.35 3.68 2kdhA9 LEU 154 HB2 -0.19 0.16 0.17 -0.04 1.64 1.74 2kdhA9 LEU 154 HB3 -0.10 0.04 -0.00 -0.04 1.64 1.53 2kdhA9 LEU 154 HG -0.17 -0.02 0.04 -0.04 1.64 1.45 2kdhA9 LEU 154 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.82 2kdhA9 LEU 154 HD23 -0.15 0.00 -0.03 -0.04 0.89 0.67 2kdhA9 GLU 155 H -0.02 0.25 -0.35 -0.55 8.60 7.93 2kdhA9 GLU 155 HA -0.04 -0.06 0.43 -0.75 4.29 3.87 2kdhA9 GLU 155 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 2kdhA9 GLU 155 HB3 0.00 0.19 0.05 -0.04 1.99 2.19 2kdhA9 GLU 155 HG2 -0.02 0.00 0.07 -0.04 2.34 2.35 2kdhA9 GLU 155 HG3 -0.03 -0.09 0.03 -0.04 2.34 2.21 2kdhA9 PHE 156 H 0.10 0.29 -0.38 -0.55 8.34 7.80 2kdhA9 PHE 156 HA -0.02 -0.06 0.08 -0.75 4.62 3.87 2kdhA9 PHE 156 HB2 0.12 -0.05 0.17 -0.04 3.15 3.35 2kdhA9 PHE 156 HB3 -0.35 0.10 0.11 -0.04 3.06 2.87 2kdhA9 PHE 156 HD2 0.02 -0.01 -0.26 -0.04 7.28 6.99 2kdhA9 PHE 156 HE2 0.00 -0.03 -0.11 -0.04 7.38 7.20 2kdhA9 PHE 156 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 2kdhA9 MET 157 H -0.08 0.31 -0.37 -0.55 8.47 7.78 2kdhA9 MET 157 HA 0.04 0.05 0.36 -0.75 4.52 4.22 2kdhA9 MET 157 HB2 -0.07 -0.03 0.10 -0.04 2.15 2.11 2kdhA9 MET 157 HB3 -0.02 0.04 -0.08 -0.04 2.03 1.92 2kdhA9 MET 157 HG2 -0.21 -0.03 -0.08 -0.04 2.63 2.27 2kdhA9 MET 157 HG3 -0.30 0.04 0.02 -0.04 2.56 2.28 2kdhA9 MET 157 HE3 0.06 0.01 -0.09 -0.04 2.10 2.04 2kdhA9 LYS 158 H -0.06 0.22 -0.06 -0.55 8.42 7.97 2kdhA9 LYS 158 HA -0.05 -0.03 0.32 -0.75 4.32 3.81 2kdhA9 LYS 158 HB2 -0.09 0.20 -0.30 -0.04 1.87 1.64 2kdhA9 LYS 158 HB3 -0.07 0.18 0.10 -0.04 1.79 1.96 2kdhA9 LYS 158 HG2 -0.06 -0.05 0.08 -0.04 1.46 1.40 2kdhA9 LYS 158 HG3 -0.04 -0.07 0.23 -0.04 1.46 1.55 2kdhA9 LYS 158 HD2 -0.06 0.14 0.04 -0.04 1.69 1.76 2kdhA9 LYS 158 HD3 -0.05 -0.06 0.04 -0.04 1.68 1.57 2kdhA9 LYS 158 HE2 -0.03 -0.05 0.06 -0.04 2.99 2.92 2kdhA9 LYS 158 HE3 -0.04 0.02 0.10 -0.04 2.99 3.03 2kdhA9 GLY 159 H -0.03 0.02 -0.65 -0.55 8.43 7.22 2kdhA9 GLY 159 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 2kdhA9 GLY 159 HA3 -0.02 0.18 0.82 -0.51 4.01 4.48 2kdhA9 VAL 160 H -0.02 0.24 -0.24 -0.55 8.24 7.68 2kdhA9 VAL 160 HA -0.00 -0.01 0.31 -0.75 4.13 3.68 2kdhA9 VAL 160 HB 0.02 0.20 -0.03 -0.04 2.12 2.26 2kdhA9 VAL 160 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.94 2kdhA9 VAL 160 HG23 0.01 -0.06 -0.12 -0.04 0.95 0.74 2kdhA9 GLU 161 H -0.00 0.06 -0.08 -0.55 8.60 8.04 2kdhA9 GLU 161 HA 0.00 -0.01 0.14 -0.75 4.29 3.67 2kdhA9 GLU 161 HB2 0.01 -0.05 -0.14 -0.04 2.09 1.87 2kdhA9 GLU 161 HB3 0.02 0.24 -0.21 -0.04 1.99 1.99 2kdhA9 GLU 161 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 2kdhA9 GLU 161 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.28