============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 19 1.000 -2.595 2.199 6.643 -99.200 -91.000 PHE 36 1.000 -1.966 1.799 -5.436 -99.200 -91.000 PHE 39 1.000 -6.422 3.803 -10.502 -99.200 -91.000 PHE 60 1.000 2.479 4.430 5.713 -99.200 -91.000 PHE 63 1.000 -0.782 7.881 -6.328 -99.200 -91.000 HIS 66 0.900 -5.219 15.865 -1.586 -99.200 -91.000 HIS 74 0.900 -12.188 8.575 -3.435 -99.200 -91.000 HIS 77 0.900 -11.882 2.357 0.639 -99.200 -91.000 PHE 93 1.000 -6.519 11.260 1.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnhA4 GLY 119 HA2 0.01 -0.03 0.16 -0.51 4.01 3.65 2dnhA4 GLY 119 HA3 0.01 -0.10 0.19 -0.51 4.01 3.61 2dnhA4 SER 120 H 0.01 0.07 0.07 -0.55 8.46 8.06 2dnhA4 SER 120 HA 0.00 0.05 0.57 -0.75 4.49 4.36 2dnhA4 SER 120 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2dnhA4 SER 120 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2dnhA4 SER 121 H 0.00 0.08 0.15 -0.55 8.46 8.15 2dnhA4 SER 121 HA 0.00 0.05 0.41 -0.75 4.49 4.20 2dnhA4 SER 121 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 2dnhA4 SER 121 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 2dnhA4 GLY 122 H 0.00 0.14 0.13 -0.55 8.43 8.16 2dnhA4 GLY 122 HA2 -0.00 0.18 0.85 -0.51 4.01 4.53 2dnhA4 GLY 122 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2dnhA4 SER 123 H -0.00 0.12 0.13 -0.55 8.46 8.16 2dnhA4 SER 123 HA -0.00 0.08 0.61 -0.75 4.49 4.42 2dnhA4 SER 123 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 2dnhA4 SER 123 HB3 -0.00 0.05 0.00 -0.04 3.93 3.94 2dnhA4 SER 124 H -0.01 0.07 0.16 -0.55 8.46 8.13 2dnhA4 SER 124 HA -0.01 0.22 0.84 -0.75 4.49 4.79 2dnhA4 SER 124 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 2dnhA4 SER 124 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 2dnhA4 GLY 125 H -0.01 0.10 0.09 -0.55 8.43 8.06 2dnhA4 GLY 125 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2dnhA4 GLY 125 HA3 -0.01 0.15 0.36 -0.51 4.01 4.00 2dnhA4 SER 126 H -0.01 0.16 0.13 -0.55 8.46 8.20 2dnhA4 SER 126 HA -0.01 0.04 0.41 -0.75 4.49 4.18 2dnhA4 SER 126 HB2 -0.01 -0.02 0.21 -0.04 3.95 4.09 2dnhA4 SER 126 HB3 -0.00 0.03 0.05 -0.04 3.93 3.96 2dnhA4 GLU 127 H -0.01 0.17 -0.02 -0.55 8.60 8.20 2dnhA4 GLU 127 HA -0.01 0.19 0.66 -0.75 4.29 4.38 2dnhA4 GLU 127 HB2 -0.00 -0.00 -0.02 -0.04 2.09 2.03 2dnhA4 GLU 127 HB3 -0.00 -0.09 0.03 -0.04 1.99 1.89 2dnhA4 GLU 127 HG2 -0.00 0.06 0.10 -0.04 2.34 2.46 2dnhA4 GLU 127 HG3 -0.00 0.00 -0.40 -0.04 2.34 1.90 2dnhA4 SER 128 H -0.01 0.19 0.01 -0.55 8.46 8.12 2dnhA4 SER 128 HA -0.01 0.24 0.81 -0.75 4.49 4.78 2dnhA4 SER 128 HB2 -0.01 0.01 0.07 -0.04 3.95 3.99 2dnhA4 SER 128 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.01 2dnhA4 ARG 129 H -0.00 0.19 -0.28 -0.55 8.46 7.81 2dnhA4 ARG 129 HA -0.00 0.15 0.90 -0.75 4.34 4.63 2dnhA4 ARG 129 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.92 2dnhA4 ARG 129 HB3 -0.00 0.06 -0.03 -0.04 1.80 1.79 2dnhA4 ARG 129 HG2 -0.00 -0.05 -0.18 -0.04 1.67 1.41 2dnhA4 ARG 129 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 2dnhA4 ARG 129 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2dnhA4 ARG 129 HD3 0.00 0.02 -0.00 -0.04 3.22 3.19 2dnhA4 GLY 130 H -0.00 0.17 -0.06 -0.55 8.43 7.99 2dnhA4 GLY 130 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 2dnhA4 GLY 130 HA3 -0.00 0.11 0.47 -0.51 4.01 4.07 2dnhA4 GLY 131 H -0.01 0.19 -0.13 -0.55 8.43 7.94 2dnhA4 GLY 131 HA2 0.00 0.16 0.83 -0.51 4.01 4.49 2dnhA4 GLY 131 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 2dnhA4 ARG 132 H 0.00 0.12 -0.00 -0.55 8.46 8.03 2dnhA4 ARG 132 HA -0.01 0.00 0.34 -0.75 4.34 3.92 2dnhA4 ARG 132 HB2 0.01 -0.00 0.07 -0.04 1.90 1.94 2dnhA4 ARG 132 HB3 0.00 0.05 -0.05 -0.04 1.80 1.76 2dnhA4 ARG 132 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 2dnhA4 ARG 132 HG3 0.03 0.00 0.04 -0.04 1.67 1.70 2dnhA4 ARG 132 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2dnhA4 ARG 132 HD3 0.02 0.06 0.04 -0.04 3.22 3.30 2dnhA4 ASP 133 H -0.04 0.09 0.19 -0.55 8.40 8.09 2dnhA4 ASP 133 HA -0.01 0.10 0.64 -0.75 4.63 4.61 2dnhA4 ASP 133 HB2 -0.06 -0.02 0.22 -0.04 2.71 2.81 2dnhA4 ASP 133 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 2dnhA4 ARG 134 H 0.01 0.22 0.12 -0.55 8.46 8.26 2dnhA4 ARG 134 HA -0.02 0.19 0.83 -0.75 4.34 4.58 2dnhA4 ARG 134 HB2 0.01 0.00 -0.20 -0.04 1.90 1.67 2dnhA4 ARG 134 HB3 0.05 0.03 0.09 -0.04 1.80 1.93 2dnhA4 ARG 134 HG2 0.15 -0.10 0.12 -0.04 1.67 1.79 2dnhA4 ARG 134 HG3 0.07 -0.06 -0.20 -0.04 1.67 1.44 2dnhA4 ARG 134 HD2 0.09 0.12 -0.12 -0.04 3.22 3.27 2dnhA4 ARG 134 HD3 0.14 -0.23 -0.99 -0.04 3.22 2.09 2dnhA4 LYS 135 H 0.10 0.16 -0.11 -0.55 8.42 8.02 2dnhA4 LYS 135 HA 0.15 0.23 1.01 -0.75 4.32 4.96 2dnhA4 LYS 135 HB2 0.06 0.03 -0.05 -0.04 1.87 1.87 2dnhA4 LYS 135 HB3 0.09 -0.02 0.07 -0.04 1.79 1.88 2dnhA4 LYS 135 HG2 0.34 -0.02 -0.49 -0.04 1.46 1.25 2dnhA4 LYS 135 HG3 0.24 -0.01 -0.10 -0.04 1.46 1.55 2dnhA4 LYS 135 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.55 2dnhA4 LYS 135 HD3 -0.17 0.01 -0.10 -0.04 1.68 1.37 2dnhA4 LYS 135 HE2 -0.57 -0.00 -0.06 -0.04 2.99 2.31 2dnhA4 LYS 135 HE3 -0.09 -0.01 -0.07 -0.04 2.99 2.78 2dnhA4 LEU 136 H 0.22 0.62 0.28 -0.55 8.37 8.94 2dnhA4 LEU 136 HA 0.08 0.11 0.86 -0.75 4.35 4.65 2dnhA4 LEU 136 HB2 0.20 -0.03 0.10 -0.04 1.64 1.86 2dnhA4 LEU 136 HB3 0.00 0.02 -0.13 -0.04 1.64 1.49 2dnhA4 LEU 136 HG 0.20 0.05 -0.14 -0.04 1.64 1.72 2dnhA4 LEU 136 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 2dnhA4 LEU 136 HD23 -0.27 -0.01 -0.29 -0.04 0.89 0.28 2dnhA4 PHE 137 H 0.14 0.65 0.12 -0.55 8.34 8.70 2dnhA4 PHE 137 HA -0.30 0.23 1.14 -0.75 4.62 4.94 2dnhA4 PHE 137 HB2 0.08 -0.13 -0.00 -0.04 3.15 3.05 2dnhA4 PHE 137 HB3 -0.00 0.35 0.12 -0.04 3.06 3.48 2dnhA4 PHE 137 HD2 -0.52 -0.01 -0.01 -0.04 7.28 6.71 2dnhA4 PHE 137 HE2 -0.13 -0.05 -0.06 -0.04 7.38 7.10 2dnhA4 PHE 137 HZ -0.07 -0.04 -0.04 -0.04 7.32 7.14 2dnhA4 VAL 138 H -0.58 0.51 0.32 -0.55 8.24 7.94 2dnhA4 VAL 138 HA -0.33 0.36 1.06 -0.75 4.13 4.46 2dnhA4 VAL 138 HB -0.27 -0.14 -0.01 -0.04 2.12 1.65 2dnhA4 VAL 138 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.73 2dnhA4 VAL 138 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.69 2dnhA4 GLY 139 H -0.26 0.37 0.37 -0.55 8.43 8.36 2dnhA4 GLY 139 HA2 -0.31 0.25 1.10 -0.51 4.01 4.55 2dnhA4 GLY 139 HA3 -0.23 0.00 0.43 -0.51 4.01 3.70 2dnhA4 MET 140 H -0.06 0.15 0.28 -0.55 8.47 8.29 2dnhA4 MET 140 HA -0.02 -0.00 0.41 -0.75 4.52 4.15 2dnhA4 MET 140 HB2 -0.02 -0.08 -0.07 -0.04 2.15 1.94 2dnhA4 MET 140 HB3 -0.01 0.07 0.16 -0.04 2.03 2.21 2dnhA4 MET 140 HG2 0.00 -0.11 -0.02 -0.04 2.63 2.47 2dnhA4 MET 140 HG3 0.01 0.18 -0.03 -0.04 2.56 2.68 2dnhA4 MET 140 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 2dnhA4 LEU 141 H -0.06 0.36 0.13 -0.55 8.37 8.26 2dnhA4 LEU 141 HA -0.03 0.18 0.84 -0.75 4.35 4.58 2dnhA4 LEU 141 HB2 -0.08 -0.18 -0.40 -0.04 1.64 0.94 2dnhA4 LEU 141 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.50 2dnhA4 LEU 141 HG -0.09 0.18 -0.49 -0.04 1.64 1.19 2dnhA4 LEU 141 HD13 -0.14 -0.02 -0.38 -0.04 0.93 0.35 2dnhA4 LEU 141 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 2dnhA4 ASN 142 H -0.02 0.09 0.15 -0.55 8.53 8.20 2dnhA4 ASN 142 HA -0.01 0.28 0.84 -0.75 4.76 5.11 2dnhA4 ASN 142 HB2 -0.01 -0.06 0.14 -0.04 2.88 2.92 2dnhA4 ASN 142 HB3 -0.01 0.26 0.01 -0.04 2.79 3.01 2dnhA4 ASN 142 HD21 -0.00 0.14 0.01 -0.04 7.03 7.14 2dnhA4 ASN 142 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 2dnhA4 LYS 143 H -0.01 0.24 0.15 -0.55 8.42 8.24 2dnhA4 LYS 143 HA -0.01 0.19 0.68 -0.75 4.32 4.42 2dnhA4 LYS 143 HB2 -0.01 0.04 0.23 -0.04 1.87 2.10 2dnhA4 LYS 143 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.89 2dnhA4 LYS 143 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 2dnhA4 LYS 143 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.34 2dnhA4 LYS 143 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.68 2dnhA4 LYS 143 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 2dnhA4 LYS 143 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2dnhA4 LYS 143 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2dnhA4 GLN 144 H -0.01 -0.06 -0.56 -0.55 8.47 7.29 2dnhA4 GLN 144 HA -0.01 0.24 0.83 -0.75 4.36 4.67 2dnhA4 GLN 144 HB2 -0.01 -0.03 0.00 -0.04 2.15 2.07 2dnhA4 GLN 144 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 2dnhA4 GLN 144 HG2 -0.01 -0.08 -0.24 -0.04 2.40 2.03 2dnhA4 GLN 144 HG3 -0.00 0.02 -0.04 -0.04 2.39 2.33 2dnhA4 GLN 144 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.83 2dnhA4 GLN 144 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2dnhA4 GLN 145 H -0.02 0.04 -0.11 -0.55 8.47 7.84 2dnhA4 GLN 145 HA -0.01 0.10 0.67 -0.75 4.36 4.36 2dnhA4 GLN 145 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 2dnhA4 GLN 145 HB3 -0.03 0.05 -0.05 -0.04 2.02 1.95 2dnhA4 GLN 145 HG2 -0.00 0.02 0.01 -0.04 2.40 2.38 2dnhA4 GLN 145 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.30 2dnhA4 GLN 145 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2dnhA4 GLN 145 HE22 0.05 0.06 -0.06 -0.04 7.69 7.70 2dnhA4 SER 146 H -0.02 0.06 0.18 -0.55 8.46 8.12 2dnhA4 SER 146 HA -0.03 0.34 0.86 -0.75 4.49 4.90 2dnhA4 SER 146 HB2 -0.03 -0.12 0.19 -0.04 3.95 3.96 2dnhA4 SER 146 HB3 -0.02 0.21 -0.06 -0.04 3.93 4.02 2dnhA4 GLU 147 H -0.04 0.25 0.16 -0.55 8.60 8.43 2dnhA4 GLU 147 HA -0.09 0.11 0.38 -0.75 4.29 3.93 2dnhA4 GLU 147 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 2dnhA4 GLU 147 HB3 -0.06 0.10 0.11 -0.04 1.99 2.10 2dnhA4 GLU 147 HG2 -0.04 0.17 0.17 -0.04 2.34 2.60 2dnhA4 GLU 147 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.25 2dnhA4 GLU 148 H -0.04 0.07 -0.17 -0.55 8.60 7.92 2dnhA4 GLU 148 HA -0.03 0.14 0.42 -0.75 4.29 4.06 2dnhA4 GLU 148 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 2dnhA4 GLU 148 HB3 -0.01 0.09 -0.07 -0.04 1.99 1.95 2dnhA4 GLU 148 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 2dnhA4 GLU 148 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 2dnhA4 ASP 149 H -0.03 0.02 -0.20 -0.55 8.40 7.65 2dnhA4 ASP 149 HA 0.01 0.11 0.34 -0.75 4.63 4.33 2dnhA4 ASP 149 HB2 -0.02 0.07 0.15 -0.04 2.71 2.87 2dnhA4 ASP 149 HB3 0.01 0.09 0.01 -0.04 2.70 2.77 2dnhA4 VAL 150 H -0.08 0.32 -0.29 -0.55 8.24 7.64 2dnhA4 VAL 150 HA -0.01 0.11 0.39 -0.75 4.13 3.86 2dnhA4 VAL 150 HB -0.31 0.05 0.04 -0.04 2.12 1.86 2dnhA4 VAL 150 HG13 -1.41 -0.00 -0.20 -0.04 0.97 -0.69 2dnhA4 VAL 150 HG23 -0.18 0.01 -0.11 -0.04 0.95 0.62 2dnhA4 LEU 151 H -0.12 0.57 -0.05 -0.55 8.37 8.23 2dnhA4 LEU 151 HA -0.08 0.01 0.36 -0.75 4.35 3.88 2dnhA4 LEU 151 HB2 -0.05 0.03 0.19 -0.04 1.64 1.77 2dnhA4 LEU 151 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.58 2dnhA4 LEU 151 HG -0.13 0.05 0.11 -0.04 1.64 1.63 2dnhA4 LEU 151 HD13 -0.06 -0.05 -0.09 -0.04 0.93 0.69 2dnhA4 LEU 151 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 2dnhA4 ARG 152 H 0.01 0.56 -0.42 -0.55 8.46 8.06 2dnhA4 ARG 152 HA 0.03 0.06 0.60 -0.75 4.34 4.28 2dnhA4 ARG 152 HB2 0.03 0.09 0.11 -0.04 1.90 2.09 2dnhA4 ARG 152 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.74 2dnhA4 ARG 152 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 2dnhA4 ARG 152 HG3 0.00 -0.08 -0.07 -0.04 1.67 1.48 2dnhA4 ARG 152 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2dnhA4 ARG 152 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2dnhA4 LEU 153 H 0.14 0.40 -0.08 -0.55 8.37 8.29 2dnhA4 LEU 153 HA 0.10 0.09 0.60 -0.75 4.35 4.39 2dnhA4 LEU 153 HB2 0.13 -0.06 0.09 -0.04 1.64 1.77 2dnhA4 LEU 153 HB3 0.28 0.06 0.18 -0.04 1.64 2.13 2dnhA4 LEU 153 HG 0.29 0.03 -0.18 -0.04 1.64 1.75 2dnhA4 LEU 153 HD13 0.12 -0.00 0.05 -0.04 0.93 1.06 2dnhA4 LEU 153 HD23 0.23 -0.03 -0.05 -0.04 0.89 1.01 2dnhA4 PHE 154 H 0.38 0.30 -0.30 -0.55 8.34 8.17 2dnhA4 PHE 154 HA 0.49 0.15 0.75 -0.75 4.62 5.25 2dnhA4 PHE 154 HB2 0.06 0.07 -0.02 -0.04 3.15 3.23 2dnhA4 PHE 154 HB3 0.29 -0.06 -0.13 -0.04 3.06 3.11 2dnhA4 PHE 154 HD2 0.28 -0.03 -0.21 -0.04 7.28 7.27 2dnhA4 PHE 154 HE2 0.05 -0.03 -0.14 -0.04 7.38 7.21 2dnhA4 PHE 154 HZ -0.02 -0.00 -0.13 -0.04 7.32 7.12 2dnhA4 GLN 155 H 0.19 0.33 -0.12 -0.55 8.47 8.32 2dnhA4 GLN 155 HA 0.12 0.18 0.39 -0.75 4.36 4.29 2dnhA4 GLN 155 HB2 0.05 0.15 0.28 -0.04 2.15 2.59 2dnhA4 GLN 155 HB3 0.03 -0.08 -0.05 -0.04 2.02 1.88 2dnhA4 GLN 155 HG2 0.01 -0.14 0.06 -0.04 2.40 2.30 2dnhA4 GLN 155 HG3 0.00 -0.07 0.17 -0.04 2.39 2.46 2dnhA4 GLN 155 HE21 0.00 -0.09 -0.04 -0.04 6.97 6.80 2dnhA4 GLN 155 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2dnhA4 PRO 156 HA -0.09 -0.02 0.24 -0.51 4.44 4.07 2dnhA4 PRO 156 HB2 -0.61 0.09 -0.18 -0.04 2.28 1.54 2dnhA4 PRO 156 HB3 -0.24 -0.04 0.04 -0.04 2.02 1.74 2dnhA4 PRO 156 HG2 -0.10 0.05 -0.01 -0.04 2.03 1.93 2dnhA4 PRO 156 HG3 -0.07 -0.04 0.05 -0.04 2.03 1.93 2dnhA4 PRO 156 HD2 0.08 -0.12 -0.97 -0.04 3.68 2.63 2dnhA4 PRO 156 HD3 0.03 0.15 0.02 -0.04 3.65 3.81 2dnhA4 PHE 157 H 0.14 0.49 -0.98 -0.55 8.34 7.44 2dnhA4 PHE 157 HA 0.03 0.09 0.80 -0.75 4.62 4.78 2dnhA4 PHE 157 HB2 0.10 0.21 0.11 -0.04 3.15 3.53 2dnhA4 PHE 157 HB3 -0.05 -0.12 0.07 -0.04 3.06 2.92 2dnhA4 PHE 157 HD2 -0.07 -0.00 0.04 -0.04 7.28 7.21 2dnhA4 PHE 157 HE2 -0.09 0.04 -0.03 -0.04 7.38 7.25 2dnhA4 PHE 157 HZ -0.06 0.01 -0.09 -0.04 7.32 7.14 2dnhA4 GLY 158 H 0.34 0.44 0.13 -0.55 8.43 8.79 2dnhA4 GLY 158 HA2 0.19 -0.02 0.37 -0.51 4.01 4.05 2dnhA4 GLY 158 HA3 0.36 -0.07 0.38 -0.51 4.01 4.18 2dnhA4 VAL 159 H 0.16 0.06 0.15 -0.55 8.24 8.07 2dnhA4 VAL 159 HA 0.03 0.10 0.47 -0.75 4.13 3.98 2dnhA4 VAL 159 HB 0.08 -0.12 0.12 -0.04 2.12 2.15 2dnhA4 VAL 159 HG13 0.01 0.01 -0.09 -0.04 0.97 0.87 2dnhA4 VAL 159 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 2dnhA4 ILE 160 H -0.09 0.19 0.20 -0.55 8.25 8.00 2dnhA4 ILE 160 HA -0.40 0.09 0.98 -0.75 4.18 4.10 2dnhA4 ILE 160 HB -0.20 -0.01 0.07 -0.04 1.89 1.71 2dnhA4 ILE 160 HG12 -1.50 -0.03 -0.27 -0.04 1.49 -0.35 2dnhA4 ILE 160 HG13 -0.47 0.19 -0.27 -0.04 1.21 0.62 2dnhA4 ILE 160 HG23 -0.29 -0.01 -0.29 -0.04 0.93 0.30 2dnhA4 ILE 160 HD13 -0.10 -0.03 -0.13 -0.04 0.88 0.58 2dnhA4 ASP 161 H -0.09 0.52 0.27 -0.55 8.40 8.56 2dnhA4 ASP 161 HA -0.03 0.04 0.46 -0.75 4.63 4.36 2dnhA4 ASP 161 HB2 -0.00 0.09 0.04 -0.04 2.71 2.80 2dnhA4 ASP 161 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.61 2dnhA4 GLU 162 H -0.04 0.28 0.20 -0.55 8.60 8.49 2dnhA4 GLU 162 HA -0.04 0.17 0.76 -0.75 4.29 4.43 2dnhA4 GLU 162 HB2 -0.02 0.06 -0.18 -0.04 2.09 1.92 2dnhA4 GLU 162 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 2dnhA4 GLU 162 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.21 2dnhA4 GLU 162 HG3 -0.01 -0.04 -0.14 -0.04 2.34 2.11 2dnhA4 CYS 163 H -0.05 0.22 0.09 -0.55 8.50 8.22 2dnhA4 CYS 163 HA -0.03 0.36 1.16 -0.75 4.58 5.31 2dnhA4 CYS 163 HB2 -0.15 -0.01 -0.09 -0.04 2.97 2.69 2dnhA4 CYS 163 HB3 -0.10 -0.02 0.14 -0.04 2.97 2.94 2dnhA4 THR 164 H 0.05 0.50 0.26 -0.55 8.28 8.54 2dnhA4 THR 164 HA 0.01 0.13 0.99 -0.75 4.39 4.77 2dnhA4 THR 164 HB 0.09 -0.01 0.12 -0.04 4.32 4.48 2dnhA4 THR 164 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.13 2dnhA4 VAL 165 H -0.00 0.16 0.18 -0.55 8.24 8.03 2dnhA4 VAL 165 HA -0.03 0.02 0.86 -0.75 4.13 4.22 2dnhA4 VAL 165 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 2dnhA4 VAL 165 HG13 -0.04 0.07 -0.05 -0.04 0.97 0.90 2dnhA4 VAL 165 HG23 -0.07 -0.04 -0.18 -0.04 0.95 0.62 2dnhA4 LEU 166 H -0.02 0.36 0.40 -0.55 8.37 8.56 2dnhA4 LEU 166 HA 0.07 0.09 0.55 -0.75 4.35 4.30 2dnhA4 LEU 166 HB2 -0.01 0.11 0.02 -0.04 1.64 1.72 2dnhA4 LEU 166 HB3 0.06 0.00 -0.00 -0.04 1.64 1.66 2dnhA4 LEU 166 HG 0.12 -0.05 -0.10 -0.04 1.64 1.58 2dnhA4 LEU 166 HD13 0.15 0.00 -0.09 -0.04 0.93 0.95 2dnhA4 LEU 166 HD23 0.23 0.01 -0.03 -0.04 0.89 1.06 2dnhA4 ARG 167 H 0.04 0.26 0.26 -0.55 8.46 8.47 2dnhA4 ARG 167 HA 0.01 -0.04 0.75 -0.75 4.34 4.31 2dnhA4 ARG 167 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.81 2dnhA4 ARG 167 HB3 0.01 0.10 0.09 -0.04 1.80 1.95 2dnhA4 ARG 167 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 2dnhA4 ARG 167 HG3 0.00 -0.02 -0.66 -0.04 1.67 0.95 2dnhA4 ARG 167 HD2 0.00 -0.06 -0.06 -0.04 3.22 3.06 2dnhA4 ARG 167 HD3 -0.00 0.27 -0.08 -0.04 3.22 3.36 2dnhA4 GLY 168 H 0.01 0.40 0.12 -0.55 8.43 8.41 2dnhA4 GLY 168 HA2 0.02 0.25 0.83 -0.51 4.01 4.60 2dnhA4 GLY 168 HA3 0.01 -0.04 0.35 -0.51 4.01 3.83 2dnhA4 PRO 169 HA 0.01 0.16 0.45 -0.51 4.44 4.55 2dnhA4 PRO 169 HB2 0.01 0.06 0.05 -0.04 2.28 2.35 2dnhA4 PRO 169 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2dnhA4 PRO 169 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2dnhA4 PRO 169 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2dnhA4 PRO 169 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2dnhA4 PRO 169 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 2dnhA4 ASP 170 H 0.01 -0.04 -0.30 -0.55 8.40 7.52 2dnhA4 ASP 170 HA 0.00 0.22 0.71 -0.75 4.63 4.81 2dnhA4 ASP 170 HB2 0.00 0.00 0.06 -0.04 2.71 2.74 2dnhA4 ASP 170 HB3 0.00 -0.14 0.03 -0.04 2.70 2.55 2dnhA4 GLY 171 H 0.00 -0.04 -0.11 -0.55 8.43 7.74 2dnhA4 GLY 171 HA2 0.00 0.09 0.27 -0.51 4.01 3.86 2dnhA4 GLY 171 HA3 0.00 0.22 0.83 -0.51 4.01 4.55 2dnhA4 SER 172 H 0.00 -0.06 0.00 -0.55 8.46 7.86 2dnhA4 SER 172 HA -0.00 0.15 0.46 -0.75 4.49 4.35 2dnhA4 SER 172 HB2 0.00 0.03 0.09 -0.04 3.95 4.02 2dnhA4 SER 172 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 2dnhA4 SER 173 H -0.01 0.12 0.21 -0.55 8.46 8.24 2dnhA4 SER 173 HA -0.00 0.30 1.06 -0.75 4.49 5.09 2dnhA4 SER 173 HB2 -0.02 0.12 0.06 -0.04 3.95 4.07 2dnhA4 SER 173 HB3 -0.02 -0.06 0.04 -0.04 3.93 3.86 2dnhA4 LYS 174 H -0.00 0.49 0.02 -0.55 8.42 8.37 2dnhA4 LYS 174 HA 0.00 0.15 0.50 -0.75 4.32 4.22 2dnhA4 LYS 174 HB2 0.02 0.01 -0.03 -0.04 1.87 1.82 2dnhA4 LYS 174 HB3 0.03 0.04 0.12 -0.04 1.79 1.93 2dnhA4 LYS 174 HG2 0.02 0.01 -0.15 -0.04 1.46 1.30 2dnhA4 LYS 174 HG3 0.02 -0.06 -0.29 -0.04 1.46 1.09 2dnhA4 LYS 174 HD2 0.05 -0.01 -0.09 -0.04 1.69 1.60 2dnhA4 LYS 174 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 2dnhA4 LYS 174 HE2 0.03 0.02 -0.23 -0.04 2.99 2.76 2dnhA4 LYS 174 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 2dnhA4 GLY 175 H -0.02 0.06 -0.89 -0.55 8.43 7.03 2dnhA4 GLY 175 HA2 -0.05 0.08 0.13 -0.51 4.01 3.66 2dnhA4 GLY 175 HA3 -0.03 0.09 0.41 -0.51 4.01 3.97 2dnhA4 CYS 176 H -0.07 0.07 -0.39 -0.55 8.50 7.55 2dnhA4 CYS 176 HA -0.29 0.22 0.63 -0.75 4.58 4.38 2dnhA4 CYS 176 HB2 -0.07 -0.13 -0.04 -0.04 2.97 2.69 2dnhA4 CYS 176 HB3 -0.51 0.22 0.28 -0.04 2.97 2.92 2dnhA4 ALA 177 H -0.52 0.62 0.37 -0.55 8.40 8.32 2dnhA4 ALA 177 HA -0.15 -0.03 0.68 -0.75 4.34 4.09 2dnhA4 ALA 177 HB3 -0.14 0.04 -0.09 -0.04 1.41 1.18 2dnhA4 PHE 178 H 0.04 0.71 0.32 -0.55 8.34 8.86 2dnhA4 PHE 178 HA 0.04 0.43 1.18 -0.75 4.62 5.51 2dnhA4 PHE 178 HB2 0.02 -0.01 0.18 -0.04 3.15 3.30 2dnhA4 PHE 178 HB3 0.04 -0.03 0.01 -0.04 3.06 3.05 2dnhA4 PHE 178 HD2 0.10 0.02 -0.12 -0.04 7.28 7.24 2dnhA4 PHE 178 HE2 0.13 -0.03 -0.06 -0.04 7.38 7.37 2dnhA4 PHE 178 HZ 0.08 -0.00 -0.03 -0.04 7.32 7.32 2dnhA4 VAL 179 H 0.15 0.69 0.31 -0.55 8.24 8.84 2dnhA4 VAL 179 HA -0.01 0.18 1.11 -0.75 4.13 4.67 2dnhA4 VAL 179 HB 0.21 -0.02 0.03 -0.04 2.12 2.31 2dnhA4 VAL 179 HG13 -0.11 0.00 -0.26 -0.04 0.97 0.57 2dnhA4 VAL 179 HG23 -0.27 -0.01 -0.33 -0.04 0.95 0.30 2dnhA4 LYS 180 H -0.00 0.65 0.32 -0.55 8.42 8.83 2dnhA4 LYS 180 HA 0.16 0.26 1.18 -0.75 4.32 5.17 2dnhA4 LYS 180 HB2 0.06 -0.04 0.08 -0.04 1.87 1.93 2dnhA4 LYS 180 HB3 0.02 -0.03 0.30 -0.04 1.79 2.04 2dnhA4 LYS 180 HG2 0.05 -0.03 -0.30 -0.04 1.46 1.14 2dnhA4 LYS 180 HG3 0.07 0.17 0.04 -0.04 1.46 1.69 2dnhA4 LYS 180 HD2 0.01 -0.09 0.02 -0.04 1.69 1.58 2dnhA4 LYS 180 HD3 0.02 0.02 -0.04 -0.04 1.68 1.65 2dnhA4 LYS 180 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 2dnhA4 LYS 180 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2dnhA4 PHE 181 H 0.36 0.30 0.19 -0.55 8.34 8.64 2dnhA4 PHE 181 HA 0.07 0.13 0.88 -0.75 4.62 4.94 2dnhA4 PHE 181 HB2 0.08 0.04 0.07 -0.04 3.15 3.29 2dnhA4 PHE 181 HB3 0.08 -0.13 0.10 -0.04 3.06 3.07 2dnhA4 PHE 181 HD2 0.10 -0.04 -0.27 -0.04 7.28 7.03 2dnhA4 PHE 181 HE2 0.24 0.06 -0.23 -0.04 7.38 7.41 2dnhA4 PHE 181 HZ 0.32 0.02 -0.16 -0.04 7.32 7.46 2dnhA4 SER 182 H 0.20 0.55 0.22 -0.55 8.46 8.89 2dnhA4 SER 182 HA 0.08 0.11 0.47 -0.75 4.49 4.39 2dnhA4 SER 182 HB2 0.11 -0.00 0.13 -0.04 3.95 4.15 2dnhA4 SER 182 HB3 0.08 -0.00 -0.01 -0.04 3.93 3.95 2dnhA4 SER 183 H 0.21 0.10 -0.05 -0.55 8.46 8.18 2dnhA4 SER 183 HA 0.11 0.26 0.82 -0.75 4.49 4.94 2dnhA4 SER 183 HB2 0.10 0.06 -0.12 -0.04 3.95 3.95 2dnhA4 SER 183 HB3 0.11 -0.15 -0.05 -0.04 3.93 3.80 2dnhA4 HIS 184 H 0.18 0.18 0.11 -0.55 8.41 8.34 2dnhA4 HIS 184 HA 0.10 0.15 0.42 -0.75 4.63 4.54 2dnhA4 HIS 184 HB2 0.05 0.06 0.12 -0.04 3.26 3.45 2dnhA4 HIS 184 HB3 0.04 -0.07 0.15 -0.04 3.20 3.28 2dnhA4 HIS 184 HD2 0.20 -0.14 -0.07 -0.04 6.97 6.92 2dnhA4 HIS 184 HE1 -0.17 0.02 0.02 -0.04 7.75 7.58 2dnhA4 THR 185 H 0.12 0.10 0.01 -0.55 8.28 7.97 2dnhA4 THR 185 HA 0.02 0.08 0.31 -0.75 4.39 4.05 2dnhA4 THR 185 HB 0.05 -0.09 0.08 -0.04 4.32 4.31 2dnhA4 THR 185 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 2dnhA4 GLU 186 H 0.06 0.01 -0.28 -0.55 8.60 7.85 2dnhA4 GLU 186 HA 0.00 0.16 0.31 -0.75 4.29 4.01 2dnhA4 GLU 186 HB2 0.13 -0.03 0.02 -0.04 2.09 2.16 2dnhA4 GLU 186 HB3 0.14 0.07 -0.13 -0.04 1.99 2.03 2dnhA4 GLU 186 HG2 0.20 -0.14 0.13 -0.04 2.34 2.49 2dnhA4 GLU 186 HG3 0.15 0.33 0.25 -0.04 2.34 3.02 2dnhA4 ALA 187 H -0.17 0.27 -0.36 -0.55 8.40 7.60 2dnhA4 ALA 187 HA -1.18 -0.01 0.30 -0.75 4.34 2.70 2dnhA4 ALA 187 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 2dnhA4 GLN 188 H 0.06 0.47 0.01 -0.55 8.47 8.47 2dnhA4 GLN 188 HA -0.07 -0.05 0.32 -0.75 4.36 3.80 2dnhA4 GLN 188 HB2 0.07 0.14 0.16 -0.04 2.15 2.47 2dnhA4 GLN 188 HB3 0.16 -0.01 -0.04 -0.04 2.02 2.10 2dnhA4 GLN 188 HG2 0.50 -0.02 0.02 -0.04 2.40 2.86 2dnhA4 GLN 188 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 2dnhA4 GLN 188 HE21 0.17 0.02 0.00 -0.04 6.97 7.12 2dnhA4 GLN 188 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.65 2dnhA4 ALA 189 H -0.09 0.48 -0.41 -0.55 8.40 7.83 2dnhA4 ALA 189 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 2dnhA4 ALA 189 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 2dnhA4 ALA 190 H -0.40 0.52 0.10 -0.55 8.40 8.07 2dnhA4 ALA 190 HA -1.55 0.01 0.31 -0.75 4.34 2.36 2dnhA4 ALA 190 HB3 -0.51 0.01 0.04 -0.04 1.41 0.91 2dnhA4 ILE 191 H -0.47 0.53 -0.72 -0.55 8.25 7.05 2dnhA4 ILE 191 HA -0.36 -0.03 0.30 -0.75 4.18 3.34 2dnhA4 ILE 191 HB -0.73 0.22 0.18 -0.04 1.89 1.51 2dnhA4 ILE 191 HG12 -0.44 -0.11 -0.23 -0.04 1.49 0.67 2dnhA4 ILE 191 HG13 -0.48 0.21 -0.20 -0.04 1.21 0.70 2dnhA4 ILE 191 HG23 -0.53 -0.03 -0.14 -0.04 0.93 0.18 2dnhA4 ILE 191 HD13 -0.95 -0.04 -0.15 -0.04 0.88 -0.30 2dnhA4 HIS 192 H -0.65 0.46 0.19 -0.55 8.41 7.86 2dnhA4 HIS 192 HA 0.02 0.00 0.40 -0.75 4.63 4.30 2dnhA4 HIS 192 HB2 -0.08 0.04 0.07 -0.04 3.26 3.25 2dnhA4 HIS 192 HB3 -0.02 -0.04 0.15 -0.04 3.20 3.24 2dnhA4 HIS 192 HD2 0.04 -0.00 0.05 -0.04 6.97 7.01 2dnhA4 HIS 192 HE1 0.03 -0.13 0.02 -0.04 7.75 7.63 2dnhA4 ALA 193 H -0.30 0.36 -1.02 -0.55 8.40 6.89 2dnhA4 ALA 193 HA -0.09 0.06 0.63 -0.75 4.34 4.19 2dnhA4 ALA 193 HB3 -0.66 -0.00 -0.13 -0.04 1.41 0.58 2dnhA4 LEU 194 H -0.35 0.66 0.09 -0.55 8.37 8.23 2dnhA4 LEU 194 HA -0.07 0.11 0.88 -0.75 4.35 4.51 2dnhA4 LEU 194 HB2 -0.32 0.02 0.13 -0.04 1.64 1.43 2dnhA4 LEU 194 HB3 -0.08 -0.15 0.16 -0.04 1.64 1.53 2dnhA4 LEU 194 HG -0.59 0.08 -0.06 -0.04 1.64 1.02 2dnhA4 LEU 194 HD13 -0.57 -0.01 -0.07 -0.04 0.93 0.25 2dnhA4 LEU 194 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.85 2dnhA4 HIS 195 H -0.02 0.27 -0.28 -0.55 8.41 7.83 2dnhA4 HIS 195 HA -0.09 -0.01 0.88 -0.75 4.63 4.65 2dnhA4 HIS 195 HB2 -0.16 0.01 -0.08 -0.04 3.26 2.99 2dnhA4 HIS 195 HB3 -0.08 0.00 0.06 -0.04 3.20 3.15 2dnhA4 HIS 195 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 2dnhA4 HIS 195 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 2dnhA4 GLY 196 H 0.09 0.55 0.27 -0.55 8.43 8.80 2dnhA4 GLY 196 HA2 -0.07 0.04 0.35 -0.51 4.01 3.81 2dnhA4 GLY 196 HA3 -0.29 -0.01 0.36 -0.51 4.01 3.56 2dnhA4 SER 197 H -0.05 -0.08 -1.05 -0.55 8.46 6.73 2dnhA4 SER 197 HA -0.05 0.17 0.79 -0.75 4.49 4.66 2dnhA4 SER 197 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 2dnhA4 SER 197 HB3 -0.04 0.17 -0.08 -0.04 3.93 3.94 2dnhA4 GLN 198 H -0.01 -0.02 -0.02 -0.55 8.47 7.88 2dnhA4 GLN 198 HA 0.00 0.22 0.78 -0.75 4.36 4.61 2dnhA4 GLN 198 HB2 0.02 -0.02 0.06 -0.04 2.15 2.16 2dnhA4 GLN 198 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 2dnhA4 GLN 198 HG2 0.02 0.06 -0.07 -0.04 2.40 2.38 2dnhA4 GLN 198 HG3 0.01 -0.01 -0.06 -0.04 2.39 2.30 2dnhA4 GLN 198 HE21 0.05 0.01 -0.02 -0.04 6.97 6.96 2dnhA4 GLN 198 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.69 2dnhA4 THR 199 H 0.00 0.16 -0.01 -0.55 8.28 7.89 2dnhA4 THR 199 HA -0.00 0.22 0.84 -0.75 4.39 4.69 2dnhA4 THR 199 HB -0.00 -0.08 0.05 -0.04 4.32 4.24 2dnhA4 THR 199 HG23 -0.00 0.06 -0.38 -0.04 1.22 0.86 2dnhA4 MET 200 H 0.00 0.16 -0.03 -0.55 8.47 8.05 2dnhA4 MET 200 HA 0.00 -0.02 0.37 -0.75 4.52 4.12 2dnhA4 MET 200 HB2 -0.01 0.13 0.07 -0.04 2.15 2.30 2dnhA4 MET 200 HB3 -0.00 -0.09 0.07 -0.04 2.03 1.97 2dnhA4 MET 200 HG2 0.00 0.13 0.09 -0.04 2.63 2.81 2dnhA4 MET 200 HG3 -0.01 -0.19 0.13 -0.04 2.56 2.45 2dnhA4 MET 200 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.04 2dnhA4 PRO 201 HA 0.00 0.11 0.40 -0.51 4.44 4.44 2dnhA4 PRO 201 HB2 -0.00 -0.04 0.00 -0.04 2.28 2.20 2dnhA4 PRO 201 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2dnhA4 PRO 201 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2dnhA4 PRO 201 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 2dnhA4 PRO 201 HD2 0.00 -0.02 0.20 -0.04 3.68 3.83 2dnhA4 PRO 201 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 2dnhA4 GLY 202 H -0.00 0.15 0.10 -0.55 8.43 8.13 2dnhA4 GLY 202 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.86 2dnhA4 GLY 202 HA3 -0.00 0.06 0.51 -0.51 4.01 4.07 2dnhA4 ALA 203 H -0.00 0.51 -0.90 -0.55 8.40 7.46 2dnhA4 ALA 203 HA -0.00 0.02 0.74 -0.75 4.34 4.34 2dnhA4 ALA 203 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.39 2dnhA4 SER 204 H -0.00 0.10 0.16 -0.55 8.46 8.17 2dnhA4 SER 204 HA -0.00 0.15 0.54 -0.75 4.49 4.43 2dnhA4 SER 204 HB2 -0.00 0.00 0.09 -0.04 3.95 4.00 2dnhA4 SER 204 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2dnhA4 SER 205 H -0.00 -0.05 -0.14 -0.55 8.46 7.73 2dnhA4 SER 205 HA -0.00 0.15 0.78 -0.75 4.49 4.67 2dnhA4 SER 205 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 2dnhA4 SER 205 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 2dnhA4 SER 206 H -0.01 0.04 0.10 -0.55 8.46 8.04 2dnhA4 SER 206 HA -0.01 0.16 0.63 -0.75 4.49 4.52 2dnhA4 SER 206 HB2 -0.03 -0.21 -0.07 -0.04 3.95 3.60 2dnhA4 SER 206 HB3 -0.03 0.04 -0.18 -0.04 3.93 3.72 2dnhA4 LEU 207 H -0.00 0.43 0.27 -0.55 8.37 8.52 2dnhA4 LEU 207 HA -0.01 0.26 0.63 -0.75 4.35 4.49 2dnhA4 LEU 207 HB2 0.01 -0.06 0.10 -0.04 1.64 1.66 2dnhA4 LEU 207 HB3 0.02 -0.01 0.15 -0.04 1.64 1.76 2dnhA4 LEU 207 HG -0.01 -0.09 -0.02 -0.04 1.64 1.49 2dnhA4 LEU 207 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 2dnhA4 LEU 207 HD23 0.08 0.06 0.00 -0.04 0.89 1.00 2dnhA4 VAL 208 H -0.03 0.46 0.15 -0.55 8.24 8.27 2dnhA4 VAL 208 HA 0.15 0.14 1.00 -0.75 4.13 4.67 2dnhA4 VAL 208 HB -0.02 -0.12 0.13 -0.04 2.12 2.07 2dnhA4 VAL 208 HG13 0.08 0.01 -0.13 -0.04 0.97 0.90 2dnhA4 VAL 208 HG23 0.06 0.04 -0.15 -0.04 0.95 0.86 2dnhA4 VAL 209 H 0.04 0.18 0.14 -0.55 8.24 8.05 2dnhA4 VAL 209 HA -0.13 0.29 1.06 -0.75 4.13 4.59 2dnhA4 VAL 209 HB -0.19 0.02 0.04 -0.04 2.12 1.94 2dnhA4 VAL 209 HG13 -0.13 -0.02 -0.23 -0.04 0.97 0.55 2dnhA4 VAL 209 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.67 2dnhA4 LYS 210 H -0.07 0.71 0.29 -0.55 8.42 8.79 2dnhA4 LYS 210 HA -0.29 0.04 0.59 -0.75 4.32 3.91 2dnhA4 LYS 210 HB2 0.04 -0.00 0.06 -0.04 1.87 1.93 2dnhA4 LYS 210 HB3 -0.12 0.09 -0.10 -0.04 1.79 1.62 2dnhA4 LYS 210 HG2 0.16 -0.01 -0.21 -0.04 1.46 1.36 2dnhA4 LYS 210 HG3 0.24 0.09 -0.06 -0.04 1.46 1.69 2dnhA4 LYS 210 HD2 0.13 -0.03 -0.07 -0.04 1.69 1.67 2dnhA4 LYS 210 HD3 0.07 0.00 -0.06 -0.04 1.68 1.65 2dnhA4 LYS 210 HE2 0.08 -0.04 -0.19 -0.04 2.99 2.80 2dnhA4 LYS 210 HE3 0.08 -0.02 -0.07 -0.04 2.99 2.94 2dnhA4 PHE 211 H -0.14 0.11 0.13 -0.55 8.34 7.89 2dnhA4 PHE 211 HA 0.07 0.09 0.51 -0.75 4.62 4.54 2dnhA4 PHE 211 HB2 0.02 -0.00 0.02 -0.04 3.15 3.15 2dnhA4 PHE 211 HB3 0.02 0.07 0.11 -0.04 3.06 3.22 2dnhA4 PHE 211 HD2 -0.02 0.04 0.05 -0.04 7.28 7.30 2dnhA4 PHE 211 HE2 0.02 0.00 0.00 -0.04 7.38 7.36 2dnhA4 PHE 211 HZ 0.15 -0.03 -0.00 -0.04 7.32 7.40 2dnhA4 ALA 212 H 0.26 0.34 0.20 -0.55 8.40 8.65 2dnhA4 ALA 212 HA 0.20 0.08 0.56 -0.75 4.34 4.43 2dnhA4 ALA 212 HB3 0.24 0.01 -0.04 -0.04 1.41 1.57 2dnhA4 ASP 213 H 0.00 0.09 0.13 -0.55 8.40 8.07 2dnhA4 ASP 213 HA 0.01 0.01 0.31 -0.75 4.63 4.21 2dnhA4 ASP 213 HB2 -0.03 0.03 0.01 -0.04 2.71 2.68 2dnhA4 ASP 213 HB3 -0.06 0.01 0.13 -0.04 2.70 2.74 2dnhA4 THR 214 H 0.00 0.12 0.14 -0.55 8.28 8.00 2dnhA4 THR 214 HA -0.01 0.15 0.96 -0.75 4.39 4.74 2dnhA4 THR 214 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 2dnhA4 THR 214 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.17 2dnhA4 ASP 215 H -0.01 0.31 0.12 -0.55 8.40 8.27 2dnhA4 ASP 215 HA -0.01 0.12 0.62 -0.75 4.63 4.61 2dnhA4 ASP 215 HB2 -0.01 -0.03 -0.17 -0.04 2.71 2.46 2dnhA4 ASP 215 HB3 -0.01 -0.02 -0.09 -0.04 2.70 2.53 2dnhA4 LYS 216 H -0.01 0.22 0.01 -0.55 8.42 8.08 2dnhA4 LYS 216 HA -0.01 0.10 0.62 -0.75 4.32 4.27 2dnhA4 LYS 216 HB2 -0.01 0.08 -0.21 -0.04 1.87 1.69 2dnhA4 LYS 216 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 2dnhA4 LYS 216 HG2 -0.01 -0.01 -0.25 -0.04 1.46 1.15 2dnhA4 LYS 216 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.43 2dnhA4 LYS 216 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2dnhA4 LYS 216 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.56 2dnhA4 LYS 216 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2dnhA4 LYS 216 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2dnhA4 GLU 217 H -0.01 0.26 0.08 -0.55 8.60 8.38 2dnhA4 GLU 217 HA -0.01 0.14 0.72 -0.75 4.29 4.39 2dnhA4 GLU 217 HB2 -0.01 -0.04 -0.03 -0.04 2.09 1.98 2dnhA4 GLU 217 HB3 -0.01 0.10 -0.08 -0.04 1.99 1.96 2dnhA4 GLU 217 HG2 -0.01 0.15 -0.43 -0.04 2.34 2.01 2dnhA4 GLU 217 HG3 -0.01 -0.00 -0.13 -0.04 2.34 2.16 2dnhA4 SER 218 H -0.01 0.25 -0.01 -0.55 8.46 8.14 2dnhA4 SER 218 HA -0.01 0.11 0.89 -0.75 4.49 4.73 2dnhA4 SER 218 HB2 -0.01 -0.01 -0.17 -0.04 3.95 3.72 2dnhA4 SER 218 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 2dnhA4 GLY 219 H -0.00 0.10 0.04 -0.55 8.43 8.02 2dnhA4 GLY 219 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 2dnhA4 GLY 219 HA3 -0.00 0.08 0.36 -0.51 4.01 3.93 2dnhA4 PRO 220 HA -0.00 -0.04 0.35 -0.51 4.44 4.24 2dnhA4 PRO 220 HB2 -0.00 0.04 0.22 -0.04 2.28 2.50 2dnhA4 PRO 220 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2dnhA4 PRO 220 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 2dnhA4 PRO 220 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2dnhA4 PRO 220 HD2 -0.00 0.14 0.20 -0.04 3.68 3.98 2dnhA4 PRO 220 HD3 -0.00 0.06 0.19 -0.04 3.65 3.86 2dnhA4 SER 221 H -0.00 0.14 0.20 -0.55 8.46 8.25 2dnhA4 SER 221 HA -0.00 -0.02 0.48 -0.75 4.49 4.20 2dnhA4 SER 221 HB2 -0.00 -0.05 0.00 -0.04 3.95 3.86 2dnhA4 SER 221 HB3 -0.00 0.27 -0.08 -0.04 3.93 4.07 2dnhA4 SER 222 H -0.00 0.18 0.14 -0.55 8.46 8.23 2dnhA4 SER 222 HA -0.00 0.16 0.90 -0.75 4.49 4.79 2dnhA4 SER 222 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 2dnhA4 SER 222 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2dnhA4 GLY 223 H -0.00 0.20 0.07 -0.55 8.43 8.15 2dnhA4 GLY 223 HA2 -0.00 0.05 0.17 -0.51 4.01 3.71 2dnhA4 GLY 223 HA3 -0.00 0.22 0.76 -0.51 4.01 4.47