============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 7 0.900 33.851 84.047 219.503 -99.200 -91.000 TYR 53 0.840 40.258 96.516 200.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q9iA1 VAL 126 HA 0.00 -0.00 0.21 -0.75 4.13 3.59 2q9iA1 VAL 126 HB 0.00 0.00 -0.08 -0.04 2.12 2.01 2q9iA1 VAL 126 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2q9iA1 VAL 126 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2q9iA1 ILE 127 H 0.01 0.24 0.03 -0.55 8.25 7.97 2q9iA1 ILE 127 HA 0.00 0.12 0.49 -0.75 4.18 4.03 2q9iA1 ILE 127 HB 0.01 -0.06 0.12 -0.04 1.89 1.91 2q9iA1 ILE 127 HG12 0.01 0.02 0.04 -0.04 1.49 1.51 2q9iA1 ILE 127 HG13 0.01 0.07 0.09 -0.04 1.21 1.34 2q9iA1 ILE 127 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 2q9iA1 ILE 127 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.70 2q9iA1 GLU 128 H 0.01 0.57 -0.48 -0.55 8.60 8.16 2q9iA1 GLU 128 HA 0.02 0.03 0.26 -0.75 4.29 3.85 2q9iA1 GLU 128 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 2q9iA1 GLU 128 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 2q9iA1 GLU 128 HG2 0.01 0.05 -0.03 -0.04 2.34 2.32 2q9iA1 GLU 128 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 2q9iA1 LYS 129 H -0.00 0.16 -0.46 -0.55 8.42 7.56 2q9iA1 LYS 129 HA 0.01 0.01 0.94 -0.75 4.32 4.52 2q9iA1 LYS 129 HB2 -0.02 0.05 0.14 -0.04 1.87 1.99 2q9iA1 LYS 129 HB3 -0.03 0.01 0.09 -0.04 1.79 1.82 2q9iA1 LYS 129 HG2 -0.08 0.05 -0.00 -0.04 1.46 1.39 2q9iA1 LYS 129 HG3 -0.15 -0.03 0.00 -0.04 1.46 1.24 2q9iA1 LYS 129 HD2 -0.13 0.04 -0.09 -0.04 1.69 1.47 2q9iA1 LYS 129 HD3 -0.06 0.01 -0.62 -0.04 1.68 0.97 2q9iA1 LYS 129 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.82 2q9iA1 LYS 129 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 2q9iA1 VAL 130 H 0.06 -0.15 0.07 -0.55 8.24 7.67 2q9iA1 VAL 130 HA 0.02 0.16 0.61 -0.75 4.13 4.17 2q9iA1 VAL 130 HB 0.02 -0.12 0.13 -0.04 2.12 2.12 2q9iA1 VAL 130 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2q9iA1 VAL 130 HG23 0.01 0.03 -0.18 -0.04 0.95 0.77 2q9iA1 GLN 131 H 0.04 0.36 0.16 -0.55 8.47 8.48 2q9iA1 GLN 131 HA 0.02 0.12 0.44 -0.75 4.36 4.19 2q9iA1 GLN 131 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 2q9iA1 GLN 131 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2q9iA1 GLN 131 HG2 0.03 0.02 -0.17 -0.04 2.40 2.24 2q9iA1 GLN 131 HG3 0.02 0.06 0.00 -0.04 2.39 2.43 2q9iA1 GLN 131 HE21 0.06 0.62 0.10 -0.04 6.97 7.70 2q9iA1 GLN 131 HE22 0.10 -0.04 0.07 -0.04 7.69 7.78 2q9iA1 HIS 132 H 0.12 -0.22 -0.24 -0.55 8.41 7.53 2q9iA1 HIS 132 HA 0.00 0.20 0.65 -0.75 4.63 4.73 2q9iA1 HIS 132 HB2 0.00 0.16 0.16 -0.04 3.26 3.54 2q9iA1 HIS 132 HB3 0.00 -0.10 0.20 -0.04 3.20 3.26 2q9iA1 HIS 132 HD2 0.00 -0.10 -0.29 -0.04 6.97 6.54 2q9iA1 HIS 132 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 2q9iA1 ILE 133 H 0.11 -0.01 -0.05 -0.55 8.25 7.74 2q9iA1 ILE 133 HA 0.10 0.07 0.40 -0.75 4.18 4.00 2q9iA1 ILE 133 HB 0.03 0.00 0.04 -0.04 1.89 1.93 2q9iA1 ILE 133 HG12 -0.01 0.09 -0.02 -0.04 1.49 1.51 2q9iA1 ILE 133 HG13 0.00 0.02 0.03 -0.04 1.21 1.22 2q9iA1 ILE 133 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 2q9iA1 ILE 133 HD13 -0.06 -0.04 -0.03 -0.04 0.88 0.72 2q9iA1 GLN 134 H 0.04 0.79 -0.05 -0.55 8.47 8.72 2q9iA1 GLN 134 HA 0.02 0.05 0.41 -0.75 4.36 4.08 2q9iA1 GLN 134 HB2 0.01 0.00 0.07 -0.04 2.15 2.20 2q9iA1 GLN 134 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2q9iA1 GLN 134 HG2 0.02 -0.05 -0.07 -0.04 2.40 2.25 2q9iA1 GLN 134 HG3 0.03 -0.03 0.19 -0.04 2.39 2.54 2q9iA1 GLN 134 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 2q9iA1 GLN 134 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2q9iA1 LEU 135 H 0.03 0.21 -0.63 -0.55 8.37 7.44 2q9iA1 LEU 135 HA -0.00 0.13 0.73 -0.75 4.35 4.45 2q9iA1 LEU 135 HB2 -0.02 0.20 0.15 -0.04 1.64 1.93 2q9iA1 LEU 135 HB3 -0.06 0.03 0.14 -0.04 1.64 1.71 2q9iA1 LEU 135 HG -0.04 0.01 0.02 -0.04 1.64 1.59 2q9iA1 LEU 135 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 2q9iA1 LEU 135 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2q9iA1 LEU 136 H 0.06 0.82 0.13 -0.55 8.37 8.84 2q9iA1 LEU 136 HA 0.02 0.04 0.41 -0.75 4.35 4.07 2q9iA1 LEU 136 HB2 0.22 0.03 0.10 -0.04 1.64 1.95 2q9iA1 LEU 136 HB3 0.11 0.05 0.17 -0.04 1.64 1.93 2q9iA1 LEU 136 HG 0.12 -0.01 -0.00 -0.04 1.64 1.71 2q9iA1 LEU 136 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 2q9iA1 LEU 136 HD23 0.05 -0.02 0.07 -0.04 0.89 0.95 2q9iA1 GLN 137 H 0.04 0.54 -0.27 -0.55 8.47 8.23 2q9iA1 GLN 137 HA 0.02 0.03 0.53 -0.75 4.36 4.18 2q9iA1 GLN 137 HB2 0.02 -0.01 0.01 -0.04 2.15 2.12 2q9iA1 GLN 137 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2q9iA1 GLN 137 HG2 0.02 0.03 0.19 -0.04 2.40 2.61 2q9iA1 GLN 137 HG3 0.02 0.09 0.01 -0.04 2.39 2.46 2q9iA1 GLN 137 HE21 0.01 -0.05 0.01 -0.04 6.97 6.91 2q9iA1 GLN 137 HE22 0.01 0.09 0.06 -0.04 7.69 7.81 2q9iA1 LYS 138 H 0.01 0.33 -0.29 -0.55 8.42 7.92 2q9iA1 LYS 138 HA 0.01 0.02 0.41 -0.75 4.32 4.01 2q9iA1 LYS 138 HB2 0.01 0.12 0.24 -0.04 1.87 2.19 2q9iA1 LYS 138 HB3 0.00 0.03 0.25 -0.04 1.79 2.04 2q9iA1 LYS 138 HG2 0.00 -0.02 0.05 -0.04 1.46 1.44 2q9iA1 LYS 138 HG3 0.00 -0.02 0.12 -0.04 1.46 1.52 2q9iA1 LYS 138 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 2q9iA1 LYS 138 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 2q9iA1 LYS 138 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2q9iA1 LYS 138 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2q9iA1 ASN 139 H 0.01 0.11 -1.06 -0.55 8.53 7.05 2q9iA1 ASN 139 HA 0.00 0.13 0.84 -0.75 4.76 4.98 2q9iA1 ASN 139 HB2 -0.00 0.34 0.12 -0.04 2.88 3.29 2q9iA1 ASN 139 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.73 2q9iA1 ASN 139 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.99 2q9iA1 ASN 139 HD22 0.00 -0.05 0.03 -0.04 7.74 7.69 2q9iA1 VAL 140 H 0.02 0.41 0.14 -0.55 8.24 8.26 2q9iA1 VAL 140 HA 0.02 0.07 0.64 -0.75 4.13 4.11 2q9iA1 VAL 140 HB 0.02 -0.05 0.11 -0.04 2.12 2.15 2q9iA1 VAL 140 HG13 0.02 0.15 0.10 -0.04 0.97 1.21 2q9iA1 VAL 140 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 2q9iA1 ARG 141 H 0.02 0.61 -0.07 -0.55 8.46 8.46 2q9iA1 ARG 141 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2q9iA1 ARG 141 HB2 0.02 -0.04 0.07 -0.04 1.90 1.91 2q9iA1 ARG 141 HB3 0.02 0.08 0.09 -0.04 1.80 1.95 2q9iA1 ARG 141 HG2 0.01 -0.05 0.14 -0.04 1.67 1.73 2q9iA1 ARG 141 HG3 0.01 -0.00 -0.27 -0.04 1.67 1.36 2q9iA1 ARG 141 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2q9iA1 ARG 141 HD3 0.01 0.08 0.02 -0.04 3.22 3.28 2q9iA1 ALA 142 H 0.01 0.22 -0.74 -0.55 8.40 7.34 2q9iA1 ALA 142 HA 0.01 0.08 0.62 -0.75 4.34 4.30 2q9iA1 ALA 142 HB3 0.01 0.09 0.07 -0.04 1.41 1.54 2q9iA1 GLN 143 H 0.02 0.21 -0.27 -0.55 8.47 7.89 2q9iA1 GLN 143 HA 0.02 0.04 0.43 -0.75 4.36 4.10 2q9iA1 GLN 143 HB2 0.02 0.07 0.21 -0.04 2.15 2.40 2q9iA1 GLN 143 HB3 0.03 0.14 0.17 -0.04 2.02 2.32 2q9iA1 GLN 143 HG2 0.04 -0.05 0.01 -0.04 2.40 2.36 2q9iA1 GLN 143 HG3 0.02 -0.02 0.10 -0.04 2.39 2.45 2q9iA1 GLN 143 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 2q9iA1 GLN 143 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 2q9iA1 LEU 144 H 0.04 0.33 -0.40 -0.55 8.37 7.80 2q9iA1 LEU 144 HA 0.14 0.04 0.47 -0.75 4.35 4.25 2q9iA1 LEU 144 HB2 0.05 0.17 0.15 -0.04 1.64 1.97 2q9iA1 LEU 144 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.65 2q9iA1 LEU 144 HG 0.06 0.05 0.00 -0.04 1.64 1.71 2q9iA1 LEU 144 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2q9iA1 LEU 144 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 2q9iA1 VAL 145 H 0.03 0.40 -0.06 -0.55 8.24 8.06 2q9iA1 VAL 145 HA -0.01 -0.01 0.35 -0.75 4.13 3.71 2q9iA1 VAL 145 HB 0.00 0.13 0.12 -0.04 2.12 2.33 2q9iA1 VAL 145 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2q9iA1 VAL 145 HG23 0.01 0.08 0.15 -0.04 0.95 1.15 2q9iA1 ASP 146 H 0.00 0.45 -0.49 -0.55 8.40 7.82 2q9iA1 ASP 146 HA -0.02 0.03 0.49 -0.75 4.63 4.37 2q9iA1 ASP 146 HB2 -0.00 0.05 0.08 -0.04 2.71 2.80 2q9iA1 ASP 146 HB3 0.01 0.08 0.11 -0.04 2.70 2.86 2q9iA1 MET 147 H 0.01 0.56 -0.05 -0.55 8.47 8.45 2q9iA1 MET 147 HA -0.01 0.00 0.50 -0.75 4.52 4.27 2q9iA1 MET 147 HB2 0.16 0.16 0.32 -0.04 2.15 2.75 2q9iA1 MET 147 HB3 0.23 -0.09 0.01 -0.04 2.03 2.13 2q9iA1 MET 147 HG2 0.06 0.08 0.12 -0.04 2.63 2.85 2q9iA1 MET 147 HG3 0.13 -0.03 0.05 -0.04 2.56 2.66 2q9iA1 MET 147 HE3 0.17 -0.01 -0.01 -0.04 2.10 2.21 2q9iA1 LYS 148 H -0.20 0.73 -0.05 -0.55 8.42 8.34 2q9iA1 LYS 148 HA -0.98 -0.04 0.39 -0.75 4.32 2.94 2q9iA1 LYS 148 HB2 -0.30 0.02 0.06 -0.04 1.87 1.61 2q9iA1 LYS 148 HB3 -0.17 0.21 0.09 -0.04 1.79 1.87 2q9iA1 LYS 148 HG2 -0.17 -0.00 -0.11 -0.04 1.46 1.14 2q9iA1 LYS 148 HG3 -0.33 -0.09 0.06 -0.04 1.46 1.06 2q9iA1 LYS 148 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.53 2q9iA1 LYS 148 HD3 -0.06 0.06 -0.02 -0.04 1.68 1.63 2q9iA1 LYS 148 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.91 2q9iA1 LYS 148 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 2q9iA1 ARG 149 H -0.12 0.39 -0.37 -0.55 8.46 7.81 2q9iA1 ARG 149 HA -0.08 0.01 0.48 -0.75 4.34 4.00 2q9iA1 ARG 149 HB2 -0.05 0.19 0.18 -0.04 1.90 2.18 2q9iA1 ARG 149 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 2q9iA1 ARG 149 HG2 -0.05 -0.07 0.05 -0.04 1.67 1.57 2q9iA1 ARG 149 HG3 -0.05 0.24 0.12 -0.04 1.67 1.93 2q9iA1 ARG 149 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 2q9iA1 ARG 149 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 2q9iA1 LEU 150 H -0.07 0.53 -0.03 -0.55 8.37 8.25 2q9iA1 LEU 150 HA -0.03 0.02 0.51 -0.75 4.35 4.10 2q9iA1 LEU 150 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 2q9iA1 LEU 150 HB3 -0.02 0.06 0.17 -0.04 1.64 1.80 2q9iA1 LEU 150 HG -0.00 -0.01 -0.10 -0.04 1.64 1.48 2q9iA1 LEU 150 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 2q9iA1 LEU 150 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.85 2q9iA1 GLU 151 H -0.13 0.79 -0.18 -0.55 8.60 8.54 2q9iA1 GLU 151 HA -0.01 0.00 0.41 -0.75 4.29 3.94 2q9iA1 GLU 151 HB2 -0.19 0.05 0.06 -0.04 2.09 1.96 2q9iA1 GLU 151 HB3 -0.27 0.21 0.24 -0.04 1.99 2.13 2q9iA1 GLU 151 HG2 -0.02 -0.05 -0.07 -0.04 2.34 2.16 2q9iA1 GLU 151 HG3 -0.01 -0.04 -0.20 -0.04 2.34 2.04 2q9iA1 VAL 152 H -0.11 0.63 -0.03 -0.55 8.24 8.18 2q9iA1 VAL 152 HA -0.03 -0.03 0.39 -0.75 4.13 3.70 2q9iA1 VAL 152 HB -0.06 0.11 0.24 -0.04 2.12 2.36 2q9iA1 VAL 152 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.75 2q9iA1 VAL 152 HG23 -0.08 0.05 0.09 -0.04 0.95 0.97 2q9iA1 ASP 153 H -0.04 0.96 0.03 -0.55 8.40 8.80 2q9iA1 ASP 153 HA -0.02 -0.02 0.38 -0.75 4.63 4.22 2q9iA1 ASP 153 HB2 -0.02 0.05 0.14 -0.04 2.71 2.83 2q9iA1 ASP 153 HB3 -0.02 -0.01 0.21 -0.04 2.70 2.83 2q9iA1 ILE 154 H -0.02 0.61 -0.38 -0.55 8.25 7.92 2q9iA1 ILE 154 HA -0.00 -0.00 0.48 -0.75 4.18 3.90 2q9iA1 ILE 154 HB -0.00 0.19 0.23 -0.04 1.89 2.26 2q9iA1 ILE 154 HG12 -0.00 -0.07 0.04 -0.04 1.49 1.42 2q9iA1 ILE 154 HG13 -0.01 0.05 0.09 -0.04 1.21 1.31 2q9iA1 ILE 154 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 2q9iA1 ILE 154 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.81 2q9iA1 ASP 155 H -0.01 0.63 0.01 -0.55 8.40 8.49 2q9iA1 ASP 155 HA 0.00 -0.04 0.36 -0.75 4.63 4.20 2q9iA1 ASP 155 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 2q9iA1 ASP 155 HB3 -0.01 0.15 0.24 -0.04 2.70 3.04 2q9iA1 ILE 156 H -0.01 0.67 -0.15 -0.55 8.25 8.21 2q9iA1 ILE 156 HA -0.00 -0.02 0.41 -0.75 4.18 3.81 2q9iA1 ILE 156 HB -0.01 0.13 0.11 -0.04 1.89 2.07 2q9iA1 ILE 156 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.41 2q9iA1 ILE 156 HG13 -0.01 0.05 0.03 -0.04 1.21 1.24 2q9iA1 ILE 156 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2q9iA1 ILE 156 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 2q9iA1 LYS 157 H -0.01 0.58 -0.08 -0.55 8.42 8.36 2q9iA1 LYS 157 HA -0.00 -0.01 0.41 -0.75 4.32 3.96 2q9iA1 LYS 157 HB2 -0.00 0.05 0.23 -0.04 1.87 2.11 2q9iA1 LYS 157 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.71 2q9iA1 LYS 157 HG2 -0.01 0.48 0.21 -0.04 1.46 2.11 2q9iA1 LYS 157 HG3 -0.01 -0.11 -0.04 -0.04 1.46 1.26 2q9iA1 LYS 157 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2q9iA1 LYS 157 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 2q9iA1 LYS 157 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2q9iA1 LYS 157 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2q9iA1 ILE 158 H -0.00 0.78 -0.06 -0.55 8.25 8.42 2q9iA1 ILE 158 HA 0.00 -0.00 0.39 -0.75 4.18 3.82 2q9iA1 ILE 158 HB 0.00 0.18 0.15 -0.04 1.89 2.17 2q9iA1 ILE 158 HG12 0.00 -0.06 0.04 -0.04 1.49 1.43 2q9iA1 ILE 158 HG13 0.00 0.11 0.05 -0.04 1.21 1.33 2q9iA1 ILE 158 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.75 2q9iA1 ILE 158 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 2q9iA1 ARG 159 H -0.00 0.47 -0.18 -0.55 8.46 8.20 2q9iA1 ARG 159 HA 0.00 -0.00 0.54 -0.75 4.34 4.12 2q9iA1 ARG 159 HB2 0.00 0.07 0.15 -0.04 1.90 2.08 2q9iA1 ARG 159 HB3 -0.00 0.10 0.09 -0.04 1.80 1.95 2q9iA1 ARG 159 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.60 2q9iA1 ARG 159 HG3 0.00 -0.04 0.11 -0.04 1.67 1.70 2q9iA1 ARG 159 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2q9iA1 ARG 159 HD3 0.00 -0.02 0.02 -0.04 3.22 3.17 2q9iA1 SER 160 H -0.00 0.53 -0.17 -0.55 8.46 8.27 2q9iA1 SER 160 HA -0.00 0.01 0.43 -0.75 4.49 4.18 2q9iA1 SER 160 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.97 2q9iA1 SER 160 HB3 -0.00 0.08 0.13 -0.04 3.93 4.10 2q9iA1 CYS 161 H -0.00 0.16 -1.06 -0.55 8.50 7.05 2q9iA1 CYS 161 HA -0.00 0.13 0.63 -0.75 4.58 4.59 2q9iA1 CYS 161 HB2 0.00 0.53 0.24 -0.04 2.97 3.69 2q9iA1 CYS 161 HB3 0.00 -0.14 -0.01 -0.04 2.97 2.78 2q9iA1 ARG 162 H 0.00 0.31 0.03 -0.55 8.46 8.25 2q9iA1 ARG 162 HA 0.00 -0.05 0.26 -0.75 4.34 3.80 2q9iA1 ARG 162 HB2 0.00 -0.03 0.19 -0.04 1.90 2.03 2q9iA1 ARG 162 HB3 0.00 0.09 0.11 -0.04 1.80 1.97 2q9iA1 ARG 162 HG2 0.00 -0.05 0.11 -0.04 1.67 1.69 2q9iA1 ARG 162 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 2q9iA1 ARG 162 HD2 0.00 0.05 -0.26 -0.04 3.22 2.96 2q9iA1 ARG 162 HD3 0.00 0.01 -0.12 -0.04 3.22 3.07 2q9iA1 GLY 163 H 0.00 0.17 -0.56 -0.55 8.43 7.49 2q9iA1 GLY 163 HA2 0.00 0.14 0.61 -0.51 4.01 4.25 2q9iA1 GLY 163 HA3 -0.00 -0.03 0.29 -0.51 4.01 3.76 2q9iA1 SER 164 H 0.00 0.19 -0.42 -0.55 8.46 7.69 2q9iA1 SER 164 HA 0.00 0.05 0.62 -0.75 4.49 4.40 2q9iA1 SER 164 HB2 -0.00 0.06 -0.34 -0.04 3.95 3.62 2q9iA1 SER 164 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2q9iA1 CYS 165 H 0.00 0.26 0.10 -0.55 8.50 8.32 2q9iA1 CYS 165 HA 0.00 0.18 0.89 -0.75 4.58 4.89 2q9iA1 CYS 165 HB2 0.00 0.06 -0.08 -0.04 2.97 2.90 2q9iA1 CYS 165 HB3 0.00 -0.11 0.14 -0.04 2.97 2.96 2q9iA1 SER 166 H 0.00 0.10 0.15 -0.55 8.46 8.17 2q9iA1 SER 166 HA 0.00 0.05 0.36 -0.75 4.49 4.15 2q9iA1 SER 166 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 2q9iA1 SER 166 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 2q9iA1 ARG 167 H 0.00 0.23 -0.11 -0.55 8.46 8.03 2q9iA1 ARG 167 HA 0.00 0.15 0.41 -0.75 4.34 4.15 2q9iA1 ARG 167 HB2 0.00 0.00 0.12 -0.04 1.90 1.98 2q9iA1 ARG 167 HB3 0.00 0.14 -0.08 -0.04 1.80 1.82 2q9iA1 ARG 167 HG2 0.00 -0.08 -0.15 -0.04 1.67 1.40 2q9iA1 ARG 167 HG3 0.00 -0.01 -0.38 -0.04 1.67 1.23 2q9iA1 ARG 167 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 2q9iA1 ARG 167 HD3 0.00 -0.04 -0.09 -0.04 3.22 3.05 2q9iA1 ALA 168 H 0.00 0.18 0.14 -0.55 8.40 8.18 2q9iA1 ALA 168 HA 0.00 0.18 0.92 -0.75 4.34 4.68 2q9iA1 ALA 168 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2q9iA1 LEU 169 H 0.00 0.14 0.10 -0.55 8.37 8.06 2q9iA1 LEU 169 HA 0.00 0.03 0.41 -0.75 4.35 4.04 2q9iA1 LEU 169 HB2 0.00 0.02 0.06 -0.04 1.64 1.69 2q9iA1 LEU 169 HB3 0.00 -0.02 0.11 -0.04 1.64 1.70 2q9iA1 LEU 169 HG 0.01 -0.04 -0.67 -0.04 1.64 0.90 2q9iA1 LEU 169 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2q9iA1 LEU 169 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2q9iA1 ALA 170 H 0.00 0.12 0.18 -0.55 8.40 8.16 2q9iA1 ALA 170 HA 0.00 0.07 0.53 -0.75 4.34 4.19 2q9iA1 ALA 170 HB3 0.00 0.00 0.14 -0.04 1.41 1.52 2q9iA1 ARG 171 H 0.01 0.24 0.25 -0.55 8.46 8.40 2q9iA1 ARG 171 HA 0.01 0.20 0.92 -0.75 4.34 4.71 2q9iA1 ARG 171 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 2q9iA1 ARG 171 HB3 0.01 0.04 -0.22 -0.04 1.80 1.58 2q9iA1 ARG 171 HG2 0.01 0.06 -0.00 -0.04 1.67 1.69 2q9iA1 ARG 171 HG3 0.01 -0.07 -0.38 -0.04 1.67 1.18 2q9iA1 ARG 171 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2q9iA1 ARG 171 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2q9iA1 GLU 172 H 0.01 0.23 0.12 -0.55 8.60 8.42 2q9iA1 GLU 172 HA 0.01 0.14 0.82 -0.75 4.29 4.51 2q9iA1 GLU 172 HB2 0.01 0.07 -0.11 -0.04 2.09 2.02 2q9iA1 GLU 172 HB3 0.01 -0.01 0.06 -0.04 1.99 2.02 2q9iA1 GLU 172 HG2 0.01 0.00 -0.08 -0.04 2.34 2.23 2q9iA1 GLU 172 HG3 0.02 -0.07 -0.41 -0.04 2.34 1.83 2q9iA1 VAL 173 H 0.02 0.21 0.10 -0.55 8.24 8.02 2q9iA1 VAL 173 HA 0.04 0.16 0.79 -0.75 4.13 4.37 2q9iA1 VAL 173 HB 0.02 0.01 0.14 -0.04 2.12 2.25 2q9iA1 VAL 173 HG13 0.04 -0.03 -0.26 -0.04 0.97 0.67 2q9iA1 VAL 173 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2q9iA1 ASP 174 H 0.07 0.27 0.12 -0.55 8.40 8.32 2q9iA1 ASP 174 HA 0.05 0.13 0.77 -0.75 4.63 4.81 2q9iA1 ASP 174 HB2 0.02 0.11 0.06 -0.04 2.71 2.86 2q9iA1 ASP 174 HB3 0.04 0.05 0.24 -0.04 2.70 2.99 2q9iA1 LEU 175 H 0.07 0.36 0.07 -0.55 8.37 8.32 2q9iA1 LEU 175 HA 0.37 0.19 0.94 -0.75 4.35 5.09 2q9iA1 LEU 175 HB2 0.05 0.01 0.16 -0.04 1.64 1.81 2q9iA1 LEU 175 HB3 0.05 0.04 -0.07 -0.04 1.64 1.62 2q9iA1 LEU 175 HG 0.03 0.05 -0.00 -0.04 1.64 1.68 2q9iA1 LEU 175 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 2q9iA1 LEU 175 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2q9iA1 LYS 176 H 0.06 0.13 -0.02 -0.55 8.42 8.03 2q9iA1 LYS 176 HA 0.04 0.17 0.57 -0.75 4.32 4.35 2q9iA1 LYS 176 HB2 0.02 0.08 0.09 -0.04 1.87 2.01 2q9iA1 LYS 176 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 2q9iA1 LYS 176 HG2 0.01 0.08 -0.00 -0.04 1.46 1.51 2q9iA1 LYS 176 HG3 0.02 -0.19 0.01 -0.04 1.46 1.26 2q9iA1 LYS 176 HD2 -0.00 0.02 -0.16 -0.04 1.69 1.50 2q9iA1 LYS 176 HD3 0.01 -0.05 -0.56 -0.04 1.68 1.03 2q9iA1 LYS 176 HE2 0.00 0.03 -0.04 -0.04 2.99 2.95 2q9iA1 LYS 176 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 2q9iA1 ASP 177 H 0.03 0.08 -0.18 -0.55 8.40 7.78 2q9iA1 ASP 177 HA -0.02 0.13 0.41 -0.75 4.63 4.39 2q9iA1 ASP 177 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.68 2q9iA1 ASP 177 HB3 -0.11 0.10 -0.01 -0.04 2.70 2.63 2q9iA1 TYR 178 H 0.15 0.05 -0.47 -0.55 8.29 7.46 2q9iA1 TYR 178 HA 0.00 0.09 0.38 -0.75 4.56 4.28 2q9iA1 TYR 178 HB2 0.00 0.07 0.13 -0.04 3.06 3.22 2q9iA1 TYR 178 HB3 0.00 0.03 -0.04 -0.04 2.98 2.93 2q9iA1 TYR 178 HD2 0.00 0.01 0.09 -0.04 7.15 7.21 2q9iA1 TYR 178 HE2 0.00 0.02 -0.01 -0.04 6.85 6.81 2q9iA1 GLU 179 H 0.11 0.31 -0.26 -0.55 8.60 8.22 2q9iA1 GLU 179 HA 0.06 0.04 0.43 -0.75 4.29 4.06 2q9iA1 GLU 179 HB2 0.04 0.11 0.21 -0.04 2.09 2.41 2q9iA1 GLU 179 HB3 0.03 0.01 -0.01 -0.04 1.99 1.98 2q9iA1 GLU 179 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2q9iA1 GLU 179 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 2q9iA1 ASP 180 H 0.03 0.44 -0.20 -0.55 8.40 8.12 2q9iA1 ASP 180 HA 0.01 0.01 0.35 -0.75 4.63 4.25 2q9iA1 ASP 180 HB2 -0.01 0.05 0.16 -0.04 2.71 2.86 2q9iA1 ASP 180 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.66 2q9iA1 GLN 181 H 0.01 0.37 -0.42 -0.55 8.47 7.89 2q9iA1 GLN 181 HA -0.01 0.09 0.68 -0.75 4.36 4.37 2q9iA1 GLN 181 HB2 -0.01 0.05 0.07 -0.04 2.15 2.23 2q9iA1 GLN 181 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 2q9iA1 GLN 181 HG2 -0.05 -0.04 -0.05 -0.04 2.40 2.22 2q9iA1 GLN 181 HG3 -0.08 0.50 0.09 -0.04 2.39 2.86 2q9iA1 GLN 181 HE21 -0.30 -0.02 -0.07 -0.04 6.97 6.54 2q9iA1 GLN 181 HE22 -0.33 -0.02 -0.25 -0.04 7.69 7.04 2q9iA1 GLN 182 H 0.04 0.45 -0.03 -0.55 8.47 8.39 2q9iA1 GLN 182 HA 0.03 0.03 0.52 -0.75 4.36 4.18 2q9iA1 GLN 182 HB2 0.04 0.13 0.30 -0.04 2.15 2.58 2q9iA1 GLN 182 HB3 0.03 -0.01 0.03 -0.04 2.02 2.03 2q9iA1 GLN 182 HG2 0.05 -0.01 0.07 -0.04 2.40 2.46 2q9iA1 GLN 182 HG3 0.08 0.01 0.05 -0.04 2.39 2.49 2q9iA1 GLN 182 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 2q9iA1 GLN 182 HE22 0.04 -0.06 -0.06 -0.04 7.69 7.57 2q9iA1 LYS 183 H 0.02 0.67 0.06 -0.55 8.42 8.62 2q9iA1 LYS 183 HA 0.01 0.03 0.33 -0.75 4.32 3.94 2q9iA1 LYS 183 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 2q9iA1 LYS 183 HB3 0.01 0.00 -0.03 -0.04 1.79 1.73 2q9iA1 LYS 183 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2q9iA1 LYS 183 HG3 0.02 0.07 0.08 -0.04 1.46 1.59 2q9iA1 LYS 183 HD2 0.01 -0.02 -0.16 -0.04 1.69 1.48 2q9iA1 LYS 183 HD3 0.01 0.00 -0.05 -0.04 1.68 1.61 2q9iA1 LYS 183 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2q9iA1 LYS 183 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2q9iA1 GLN 184 H 0.01 0.34 -0.35 -0.55 8.47 7.92 2q9iA1 GLN 184 HA 0.00 0.01 0.34 -0.75 4.36 3.96 2q9iA1 GLN 184 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 2q9iA1 GLN 184 HB3 0.00 0.05 0.18 -0.04 2.02 2.21 2q9iA1 GLN 184 HG2 0.00 -0.01 -0.38 -0.04 2.40 1.97 2q9iA1 GLN 184 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 2q9iA1 GLN 184 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 2q9iA1 GLN 184 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.55 2q9iA1 LEU 185 H 0.01 0.53 -0.26 -0.55 8.37 8.10 2q9iA1 LEU 185 HA 0.01 -0.03 0.47 -0.75 4.35 4.04 2q9iA1 LEU 185 HB2 0.01 0.03 0.16 -0.04 1.64 1.80 2q9iA1 LEU 185 HB3 0.01 0.12 0.24 -0.04 1.64 1.97 2q9iA1 LEU 185 HG 0.01 0.00 -0.20 -0.04 1.64 1.42 2q9iA1 LEU 185 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2q9iA1 LEU 185 HD23 0.02 0.01 0.00 -0.04 0.89 0.87 2q9iA1 GLU 186 H 0.01 0.83 0.04 -0.55 8.60 8.94 2q9iA1 GLU 186 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 2q9iA1 GLU 186 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 2q9iA1 GLU 186 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 2q9iA1 GLU 186 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 2q9iA1 GLU 186 HG3 0.01 0.07 0.05 -0.04 2.34 2.42 2q9iA1 GLN 187 H 0.01 0.48 -0.38 -0.55 8.47 8.03 2q9iA1 GLN 187 HA 0.00 0.02 0.36 -0.75 4.36 3.99 2q9iA1 GLN 187 HB2 0.00 -0.05 0.05 -0.04 2.15 2.11 2q9iA1 GLN 187 HB3 0.00 0.21 0.15 -0.04 2.02 2.35 2q9iA1 GLN 187 HG2 0.00 0.01 -0.22 -0.04 2.40 2.15 2q9iA1 GLN 187 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.26 2q9iA1 GLN 187 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 2q9iA1 GLN 187 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2q9iA1 VAL 188 H 0.01 0.38 -0.09 -0.55 8.24 7.98 2q9iA1 VAL 188 HA 0.00 -0.03 0.37 -0.75 4.13 3.73 2q9iA1 VAL 188 HB 0.01 0.14 0.24 -0.04 2.12 2.46 2q9iA1 VAL 188 HG13 0.01 -0.05 -0.11 -0.04 0.97 0.78 2q9iA1 VAL 188 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 2q9iA1 ILE 189 H 0.01 0.90 -0.08 -0.55 8.25 8.53 2q9iA1 ILE 189 HA 0.01 -0.11 0.49 -0.75 4.18 3.81 2q9iA1 ILE 189 HB 0.01 0.07 0.18 -0.04 1.89 2.10 2q9iA1 ILE 189 HG12 0.01 -0.09 -0.04 -0.04 1.49 1.34 2q9iA1 ILE 189 HG13 0.01 0.10 -0.04 -0.04 1.21 1.24 2q9iA1 ILE 189 HG23 0.01 -0.02 0.04 -0.04 0.93 0.92 2q9iA1 ILE 189 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 2q9iA1 ALA 190 H 0.01 0.09 0.28 -0.55 8.40 8.23 2q9iA1 ALA 190 HA 0.00 -0.05 0.28 -0.75 4.34 3.82 2q9iA1 ALA 190 HB3 0.00 0.15 0.04 -0.04 1.41 1.57 2q9iA1 LYS 191 H 0.01 -0.00 0.30 -0.55 8.42 8.17 2q9iA1 LYS 191 HA 0.00 0.17 0.68 -0.75 4.32 4.42 2q9iA1 LYS 191 HB2 0.01 -0.13 0.29 -0.04 1.87 1.99 2q9iA1 LYS 191 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 2q9iA1 LYS 191 HG2 0.00 0.30 0.24 -0.04 1.46 1.96 2q9iA1 LYS 191 HG3 0.00 -0.07 0.09 -0.04 1.46 1.45 2q9iA1 LYS 191 HD2 0.00 0.08 -0.06 -0.04 1.69 1.67 2q9iA1 LYS 191 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2q9iA1 LYS 191 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 2q9iA1 LYS 191 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 2q9iA1 ASP 192 H 0.01 0.06 0.05 -0.55 8.40 7.98 2q9iA1 ASP 192 HA 0.00 0.13 0.22 -0.75 4.63 4.23 2q9iA1 ASP 192 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 2q9iA1 ASP 192 HB3 0.01 0.03 0.05 -0.04 2.70 2.75