============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 5 0.840 11.353 -3.866 -0.685 -99.200 -91.000 HIS 17 0.900 -13.221 13.918 -0.005 -99.200 -91.000 PHE 18 1.000 -12.530 7.301 -4.330 -99.200 -91.000 TYR 22 0.840 -20.457 1.718 -8.024 -99.200 -91.000 TYR 26 0.840 -16.575 -0.592 -6.418 -99.200 -91.000 TYR 27 0.840 -11.495 3.247 0.241 -99.200 -91.000 HIS 32 0.900 -12.786 -5.223 6.080 -99.200 -91.000 TYR 34 0.840 -9.977 -1.495 -3.621 -99.200 -91.000 TYR 39 0.840 6.751 -6.813 1.343 -99.200 -91.000 TYR 40 0.840 8.167 0.634 6.004 -99.200 -91.000 TYR 46 0.840 16.616 2.151 -2.531 -99.200 -91.000 PHE 52 1.000 9.290 5.273 1.392 -99.200 -91.000 HIS 54 0.900 6.906 4.411 -9.688 -99.200 -91.000 HIS 64 0.900 -3.980 -7.050 -1.807 -99.200 -91.000 PHE 75 1.000 -7.748 -6.127 -6.320 -99.200 -91.000 TYR 95 0.840 10.737 9.483 4.457 -99.200 -91.000 TYR 102 0.840 17.804 8.859 11.579 -99.200 -91.000 TYR 103 0.840 16.336 14.628 10.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx1A11 GLY 124 H -0.00 0.11 0.08 -0.55 8.43 8.07 1dx1A11 GLY 124 HA2 -0.01 -0.00 0.12 -0.51 4.01 3.61 1dx1A11 GLY 124 HA3 -0.00 -0.02 0.11 -0.51 4.01 3.59 1dx1A11 LEU 125 H -0.02 0.11 0.05 -0.55 8.37 7.96 1dx1A11 LEU 125 HA 0.03 0.07 0.18 -0.75 4.35 3.87 1dx1A11 LEU 125 HB2 0.03 -0.01 0.09 -0.04 1.64 1.72 1dx1A11 LEU 125 HB3 0.12 -0.06 -0.11 -0.04 1.64 1.56 1dx1A11 LEU 125 HG -0.38 0.03 -0.04 -0.04 1.64 1.20 1dx1A11 LEU 125 HD13 -0.81 0.01 -0.06 -0.04 0.93 0.02 1dx1A11 LEU 125 HD23 -0.12 0.01 0.02 -0.04 0.89 0.75 1dx1A11 GLY 126 H 0.03 0.15 -0.05 -0.55 8.43 8.01 1dx1A11 GLY 126 HA2 -0.07 0.15 0.80 -0.51 4.01 4.38 1dx1A11 GLY 126 HA3 -0.02 0.05 0.27 -0.51 4.01 3.80 1dx1A11 GLY 127 H -0.13 0.20 0.02 -0.55 8.43 7.97 1dx1A11 GLY 127 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 1dx1A11 GLY 127 HA3 0.01 0.20 0.72 -0.51 4.01 4.42 1dx1A11 TYR 128 H 0.10 -0.02 -0.20 -0.55 8.29 7.62 1dx1A11 TYR 128 HA -0.00 0.08 0.45 -0.75 4.56 4.33 1dx1A11 TYR 128 HB2 0.14 -0.07 -0.13 -0.04 3.06 2.96 1dx1A11 TYR 128 HB3 0.37 0.01 -0.25 -0.04 2.98 3.06 1dx1A11 TYR 128 HD2 -0.05 -0.01 -0.38 -0.04 7.15 6.68 1dx1A11 TYR 128 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.70 1dx1A11 MET 129 H 0.07 0.68 0.15 -0.55 8.47 8.82 1dx1A11 MET 129 HA -0.04 0.12 0.79 -0.75 4.52 4.63 1dx1A11 MET 129 HB2 -0.53 0.07 0.15 -0.04 2.15 1.79 1dx1A11 MET 129 HB3 -0.20 -0.02 0.00 -0.04 2.03 1.77 1dx1A11 MET 129 HG2 -0.04 0.13 -0.31 -0.04 2.63 2.36 1dx1A11 MET 129 HG3 -0.11 -0.02 -0.02 -0.04 2.56 2.37 1dx1A11 MET 129 HE3 -0.05 -0.02 0.00 -0.04 2.10 2.00 1dx1A11 LEU 130 H -0.13 0.21 -0.02 -0.55 8.37 7.88 1dx1A11 LEU 130 HA -0.34 0.15 0.87 -0.75 4.35 4.28 1dx1A11 LEU 130 HB2 -1.76 -0.07 0.03 -0.04 1.64 -0.21 1dx1A11 LEU 130 HB3 -0.39 -0.02 0.12 -0.04 1.64 1.31 1dx1A11 LEU 130 HG -0.20 0.01 -0.20 -0.04 1.64 1.21 1dx1A11 LEU 130 HD13 -0.30 0.03 -0.13 -0.04 0.93 0.50 1dx1A11 LEU 130 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.56 1dx1A11 GLY 131 H 0.12 0.25 0.27 -0.55 8.43 8.53 1dx1A11 GLY 131 HA2 0.17 0.06 0.30 -0.51 4.01 4.03 1dx1A11 GLY 131 HA3 0.07 0.01 0.50 -0.51 4.01 4.08 1dx1A11 SER 132 H 0.03 0.09 0.18 -0.55 8.46 8.21 1dx1A11 SER 132 HA -0.00 -0.01 0.48 -0.75 4.49 4.20 1dx1A11 SER 132 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 1dx1A11 SER 132 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1dx1A11 ALA 133 H 0.00 0.04 0.23 -0.55 8.40 8.13 1dx1A11 ALA 133 HA 0.01 0.07 0.28 -0.75 4.34 3.94 1dx1A11 ALA 133 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 1dx1A11 MET 134 H -0.00 0.39 0.34 -0.55 8.47 8.65 1dx1A11 MET 134 HA -0.00 0.00 0.14 -0.75 4.52 3.91 1dx1A11 MET 134 HB2 -0.01 0.07 0.25 -0.04 2.15 2.42 1dx1A11 MET 134 HB3 -0.01 0.07 -0.28 -0.04 2.03 1.78 1dx1A11 MET 134 HG2 -0.02 -0.06 -0.26 -0.04 2.63 2.26 1dx1A11 MET 134 HG3 -0.01 0.11 -0.09 -0.04 2.56 2.53 1dx1A11 MET 134 HE3 -0.06 0.01 -0.16 -0.04 2.10 1.85 1dx1A11 SER 135 H -0.00 0.16 0.11 -0.55 8.46 8.17 1dx1A11 SER 135 HA -0.01 0.13 0.85 -0.75 4.49 4.71 1dx1A11 SER 135 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 1dx1A11 SER 135 HB3 0.01 0.01 0.01 -0.04 3.93 3.90 1dx1A11 ARG 136 H -0.01 0.09 0.11 -0.55 8.46 8.11 1dx1A11 ARG 136 HA 0.04 0.13 0.13 -0.75 4.34 3.88 1dx1A11 ARG 136 HB2 -0.00 -0.08 0.12 -0.04 1.90 1.89 1dx1A11 ARG 136 HB3 0.07 0.09 -0.01 -0.04 1.80 1.91 1dx1A11 ARG 136 HG2 -0.06 0.17 -0.07 -0.04 1.67 1.66 1dx1A11 ARG 136 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 1dx1A11 ARG 136 HD2 -0.12 -0.07 0.03 -0.04 3.22 3.02 1dx1A11 ARG 136 HD3 -0.23 0.04 -0.07 -0.04 3.22 2.92 1dx1A11 PRO 137 HA 0.05 0.03 0.50 -0.51 4.44 4.50 1dx1A11 PRO 137 HB2 -0.00 0.01 -0.16 -0.04 2.28 2.09 1dx1A11 PRO 137 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1dx1A11 PRO 137 HG2 0.03 -0.06 0.11 -0.04 2.03 2.08 1dx1A11 PRO 137 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1dx1A11 PRO 137 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 1dx1A11 PRO 137 HD3 0.02 0.27 0.22 -0.04 3.65 4.12 1dx1A11 LEU 138 H 0.06 0.13 0.14 -0.55 8.37 8.16 1dx1A11 LEU 138 HA 0.16 0.07 0.82 -0.75 4.35 4.64 1dx1A11 LEU 138 HB2 0.10 -0.03 0.17 -0.04 1.64 1.84 1dx1A11 LEU 138 HB3 0.13 0.05 0.03 -0.04 1.64 1.81 1dx1A11 LEU 138 HG 0.30 -0.00 0.08 -0.04 1.64 1.98 1dx1A11 LEU 138 HD13 0.17 0.02 -0.06 -0.04 0.93 1.02 1dx1A11 LEU 138 HD23 0.15 -0.01 0.02 -0.04 0.89 1.00 1dx1A11 ILE 139 H -0.23 0.14 0.13 -0.55 8.25 7.74 1dx1A11 ILE 139 HA -0.21 0.12 0.58 -0.75 4.18 3.93 1dx1A11 ILE 139 HB -0.34 -0.02 0.03 -0.04 1.89 1.52 1dx1A11 ILE 139 HG12 -0.24 0.16 -0.02 -0.04 1.49 1.35 1dx1A11 ILE 139 HG13 -0.16 0.02 0.02 -0.04 1.21 1.04 1dx1A11 ILE 139 HG23 -0.74 -0.00 -0.01 -0.04 0.93 0.14 1dx1A11 ILE 139 HD13 -0.12 -0.00 -0.15 -0.04 0.88 0.56 1dx1A11 HIS 140 H -0.45 0.24 0.08 -0.55 8.41 7.72 1dx1A11 HIS 140 HA -0.09 0.10 0.82 -0.75 4.63 4.70 1dx1A11 HIS 140 HB2 -0.14 0.02 -0.16 -0.04 3.26 2.94 1dx1A11 HIS 140 HB3 -0.13 0.02 0.03 -0.04 3.20 3.08 1dx1A11 HIS 140 HD2 -0.01 0.11 -0.13 -0.04 6.97 6.89 1dx1A11 HIS 140 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 1dx1A11 PHE 141 H 0.03 0.09 -0.00 -0.55 8.34 7.90 1dx1A11 PHE 141 HA -0.02 0.21 0.42 -0.75 4.62 4.48 1dx1A11 PHE 141 HB2 -0.05 0.06 -0.00 -0.04 3.15 3.12 1dx1A11 PHE 141 HB3 -0.02 -0.25 0.15 -0.04 3.06 2.91 1dx1A11 PHE 141 HD2 -0.05 0.01 -0.15 -0.04 7.28 7.04 1dx1A11 PHE 141 HE2 -0.22 0.04 -0.10 -0.04 7.38 7.05 1dx1A11 PHE 141 HZ -0.27 0.06 -0.04 -0.04 7.32 7.03 1dx1A11 GLY 142 H 0.23 -0.01 0.16 -0.55 8.43 8.26 1dx1A11 GLY 142 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 1dx1A11 GLY 142 HA3 0.05 0.26 0.83 -0.51 4.01 4.64 1dx1A11 SER 143 H 0.09 -0.02 0.19 -0.55 8.46 8.17 1dx1A11 SER 143 HA 0.03 0.29 0.91 -0.75 4.49 4.97 1dx1A11 SER 143 HB2 0.05 -0.05 0.05 -0.04 3.95 3.96 1dx1A11 SER 143 HB3 0.06 -0.16 -0.00 -0.04 3.93 3.79 1dx1A11 ASP 144 H 0.04 0.28 0.17 -0.55 8.40 8.34 1dx1A11 ASP 144 HA 0.04 0.12 0.33 -0.75 4.63 4.37 1dx1A11 ASP 144 HB2 0.04 0.06 0.17 -0.04 2.71 2.94 1dx1A11 ASP 144 HB3 0.06 0.01 0.06 -0.04 2.70 2.80 1dx1A11 TYR 145 H 0.15 0.05 -0.23 -0.55 8.29 7.71 1dx1A11 TYR 145 HA 0.03 0.16 0.64 -0.75 4.56 4.64 1dx1A11 TYR 145 HB2 -0.01 0.06 0.08 -0.04 3.06 3.15 1dx1A11 TYR 145 HB3 -0.05 -0.07 0.08 -0.04 2.98 2.90 1dx1A11 TYR 145 HD2 -0.08 -0.02 -0.06 -0.04 7.15 6.95 1dx1A11 TYR 145 HE2 -0.19 0.02 -0.04 -0.04 6.85 6.60 1dx1A11 GLU 146 H 0.09 0.05 -0.11 -0.55 8.60 8.09 1dx1A11 GLU 146 HA -0.25 0.08 0.23 -0.75 4.29 3.60 1dx1A11 GLU 146 HB2 -0.07 -0.09 0.17 -0.04 2.09 2.05 1dx1A11 GLU 146 HB3 -0.86 0.08 0.02 -0.04 1.99 1.19 1dx1A11 GLU 146 HG2 -0.22 0.09 0.02 -0.04 2.34 2.19 1dx1A11 GLU 146 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1dx1A11 ASP 147 H -0.02 0.18 -0.74 -0.55 8.40 7.27 1dx1A11 ASP 147 HA 0.04 0.10 0.54 -0.75 4.63 4.56 1dx1A11 ASP 147 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 1dx1A11 ASP 147 HB3 0.03 0.09 0.16 -0.04 2.70 2.94 1dx1A11 ARG 148 H 0.01 0.46 0.11 -0.55 8.46 8.48 1dx1A11 ARG 148 HA -0.00 0.00 0.32 -0.75 4.34 3.91 1dx1A11 ARG 148 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 1dx1A11 ARG 148 HB3 0.02 0.08 0.23 -0.04 1.80 2.09 1dx1A11 ARG 148 HG2 -0.03 0.09 0.24 -0.04 1.67 1.93 1dx1A11 ARG 148 HG3 -0.04 -0.01 -0.12 -0.04 1.67 1.46 1dx1A11 ARG 148 HD2 0.07 0.11 -0.01 -0.04 3.22 3.35 1dx1A11 ARG 148 HD3 0.14 -0.08 0.01 -0.04 3.22 3.25 1dx1A11 TYR 149 H -0.05 0.65 -0.31 -0.55 8.29 8.03 1dx1A11 TYR 149 HA -0.28 0.02 0.23 -0.75 4.56 3.77 1dx1A11 TYR 149 HB2 -0.94 -0.05 -0.07 -0.04 3.06 1.96 1dx1A11 TYR 149 HB3 -0.38 -0.04 -0.10 -0.04 2.98 2.42 1dx1A11 TYR 149 HD2 -0.60 0.03 -0.20 -0.04 7.15 6.34 1dx1A11 TYR 149 HE2 0.08 -0.00 -0.07 -0.04 6.85 6.81 1dx1A11 TYR 150 H 0.07 0.32 -0.34 -0.55 8.29 7.79 1dx1A11 TYR 150 HA -0.05 0.07 0.55 -0.75 4.56 4.38 1dx1A11 TYR 150 HB2 -0.12 0.01 0.17 -0.04 3.06 3.07 1dx1A11 TYR 150 HB3 -0.02 0.10 0.25 -0.04 2.98 3.27 1dx1A11 TYR 150 HD2 0.22 -0.03 0.01 -0.04 7.15 7.30 1dx1A11 TYR 150 HE2 0.19 0.01 -0.02 -0.04 6.85 6.99 1dx1A11 ARG 151 H 0.07 0.56 0.01 -0.55 8.46 8.54 1dx1A11 ARG 151 HA -0.16 0.04 0.21 -0.75 4.34 3.67 1dx1A11 ARG 151 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.92 1dx1A11 ARG 151 HB3 -0.01 0.00 -0.02 -0.04 1.80 1.73 1dx1A11 ARG 151 HG2 0.13 0.00 0.03 -0.04 1.67 1.79 1dx1A11 ARG 151 HG3 0.11 0.18 -0.02 -0.04 1.67 1.90 1dx1A11 ARG 151 HD2 0.04 0.02 -0.02 -0.04 3.22 3.22 1dx1A11 ARG 151 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.24 1dx1A11 GLU 152 H -0.09 0.58 0.05 -0.55 8.60 8.59 1dx1A11 GLU 152 HA -0.07 0.00 0.41 -0.75 4.29 3.88 1dx1A11 GLU 152 HB2 -0.15 0.08 0.07 -0.04 2.09 2.05 1dx1A11 GLU 152 HB3 -0.10 -0.04 0.03 -0.04 1.99 1.84 1dx1A11 GLU 152 HG2 -0.05 -0.03 0.07 -0.04 2.34 2.29 1dx1A11 GLU 152 HG3 -0.05 -0.00 0.14 -0.04 2.34 2.38 1dx1A11 ASN 153 H -0.25 0.31 -0.47 -0.55 8.53 7.57 1dx1A11 ASN 153 HA -0.18 0.09 0.57 -0.75 4.76 4.49 1dx1A11 ASN 153 HB2 -0.51 0.22 0.12 -0.04 2.88 2.66 1dx1A11 ASN 153 HB3 -0.33 -0.08 0.14 -0.04 2.79 2.48 1dx1A11 ASN 153 HD21 -0.88 0.38 0.14 -0.04 7.03 6.62 1dx1A11 ASN 153 HD22 -0.52 -0.13 -0.01 -0.04 7.74 7.04 1dx1A11 MET 154 H -0.24 0.40 -0.35 -0.55 8.47 7.74 1dx1A11 MET 154 HA -0.54 0.04 0.29 -0.75 4.52 3.55 1dx1A11 MET 154 HB2 -0.64 -0.02 -0.01 -0.04 2.15 1.44 1dx1A11 MET 154 HB3 -0.30 0.13 0.16 -0.04 2.03 1.98 1dx1A11 MET 154 HG2 -0.45 -0.02 -0.21 -0.04 2.63 1.92 1dx1A11 MET 154 HG3 -0.39 0.01 -0.05 -0.04 2.56 2.08 1dx1A11 MET 154 HE3 -0.28 -0.01 -0.09 -0.04 2.10 1.68 1dx1A11 HIS 155 H -0.04 0.12 -0.19 -0.55 8.41 7.76 1dx1A11 HIS 155 HA -0.06 0.08 0.35 -0.75 4.63 4.25 1dx1A11 HIS 155 HB2 -0.08 0.00 0.01 -0.04 3.26 3.15 1dx1A11 HIS 155 HB3 -0.04 -0.00 0.02 -0.04 3.20 3.14 1dx1A11 HIS 155 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.92 1dx1A11 HIS 155 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.67 1dx1A11 ARG 156 H -0.13 0.46 -0.46 -0.55 8.46 7.77 1dx1A11 ARG 156 HA 0.11 0.03 0.49 -0.75 4.34 4.22 1dx1A11 ARG 156 HB2 -0.24 0.10 0.06 -0.04 1.90 1.78 1dx1A11 ARG 156 HB3 0.09 -0.09 0.10 -0.04 1.80 1.86 1dx1A11 ARG 156 HG2 -0.03 -0.03 -0.04 -0.04 1.67 1.53 1dx1A11 ARG 156 HG3 -0.12 0.03 0.05 -0.04 1.67 1.59 1dx1A11 ARG 156 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 1dx1A11 ARG 156 HD3 -0.16 -0.01 0.04 -0.04 3.22 3.05 1dx1A11 TYR 157 H -0.08 0.59 -0.25 -0.55 8.29 8.00 1dx1A11 TYR 157 HA -0.15 0.09 0.87 -0.75 4.56 4.61 1dx1A11 TYR 157 HB2 -0.06 0.10 0.09 -0.04 3.06 3.15 1dx1A11 TYR 157 HB3 -0.10 -0.03 0.05 -0.04 2.98 2.86 1dx1A11 TYR 157 HD2 0.05 0.08 -0.06 -0.04 7.15 7.18 1dx1A11 TYR 157 HE2 0.25 -0.08 -0.03 -0.04 6.85 6.95 1dx1A11 PRO 158 HA -0.02 0.06 0.23 -0.51 4.44 4.20 1dx1A11 PRO 158 HB2 -0.12 0.02 -0.04 -0.04 2.28 2.10 1dx1A11 PRO 158 HB3 -0.24 0.02 0.07 -0.04 2.02 1.83 1dx1A11 PRO 158 HG2 -0.27 0.01 0.04 -0.04 2.03 1.77 1dx1A11 PRO 158 HG3 -0.72 0.02 0.04 -0.04 2.03 1.33 1dx1A11 PRO 158 HD2 -0.29 0.04 0.22 -0.04 3.68 3.60 1dx1A11 PRO 158 HD3 -0.88 0.17 0.18 -0.04 3.65 3.08 1dx1A11 ASN 159 H 0.01 0.10 0.08 -0.55 8.53 8.17 1dx1A11 ASN 159 HA -0.02 0.18 0.55 -0.75 4.76 4.72 1dx1A11 ASN 159 HB2 -0.02 0.14 0.13 -0.04 2.88 3.09 1dx1A11 ASN 159 HB3 -0.04 0.06 -0.01 -0.04 2.79 2.76 1dx1A11 ASN 159 HD21 -0.01 0.44 0.29 -0.04 7.03 7.71 1dx1A11 ASN 159 HD22 0.01 -0.07 0.11 -0.04 7.74 7.74 1dx1A11 GLN 160 H -0.01 0.23 -0.09 -0.55 8.47 8.05 1dx1A11 GLN 160 HA -0.01 0.26 0.42 -0.75 4.36 4.28 1dx1A11 GLN 160 HB2 0.03 -0.08 -0.03 -0.04 2.15 2.03 1dx1A11 GLN 160 HB3 -0.03 0.06 -0.00 -0.04 2.02 2.01 1dx1A11 GLN 160 HG2 -0.00 0.26 0.10 -0.04 2.40 2.72 1dx1A11 GLN 160 HG3 0.01 -0.07 -0.27 -0.04 2.39 2.03 1dx1A11 GLN 160 HE21 -0.04 0.66 0.07 -0.04 6.97 7.63 1dx1A11 GLN 160 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.54 1dx1A11 VAL 161 H -0.01 0.38 0.13 -0.55 8.24 8.19 1dx1A11 VAL 161 HA 0.01 0.10 0.64 -0.75 4.13 4.12 1dx1A11 VAL 161 HB -0.03 0.02 -0.22 -0.04 2.12 1.86 1dx1A11 VAL 161 HG13 0.01 -0.00 -0.30 -0.04 0.97 0.64 1dx1A11 VAL 161 HG23 -0.05 0.04 -0.09 -0.04 0.95 0.80 1dx1A11 TYR 162 H 0.06 0.21 0.07 -0.55 8.29 8.08 1dx1A11 TYR 162 HA -0.01 0.12 0.72 -0.75 4.56 4.63 1dx1A11 TYR 162 HB2 -0.14 -0.01 0.01 -0.04 3.06 2.88 1dx1A11 TYR 162 HB3 -0.42 0.01 0.01 -0.04 2.98 2.54 1dx1A11 TYR 162 HD2 -0.18 0.01 -0.19 -0.04 7.15 6.75 1dx1A11 TYR 162 HE2 0.02 0.01 -0.15 -0.04 6.85 6.70 1dx1A11 TYR 163 H 0.12 0.45 0.06 -0.55 8.29 8.37 1dx1A11 TYR 163 HA 0.13 0.12 0.87 -0.75 4.56 4.93 1dx1A11 TYR 163 HB2 0.38 0.05 0.07 -0.04 3.06 3.52 1dx1A11 TYR 163 HB3 0.07 -0.05 -0.24 -0.04 2.98 2.72 1dx1A11 TYR 163 HD2 0.22 0.05 -0.06 -0.04 7.15 7.32 1dx1A11 TYR 163 HE2 0.08 -0.08 -0.01 -0.04 6.85 6.80 1dx1A11 ARG 164 H 0.50 0.12 0.13 -0.55 8.46 8.66 1dx1A11 ARG 164 HA 0.10 0.07 0.78 -0.75 4.34 4.53 1dx1A11 ARG 164 HB2 0.15 -0.09 0.10 -0.04 1.90 2.02 1dx1A11 ARG 164 HB3 0.05 0.21 -0.04 -0.04 1.80 1.98 1dx1A11 ARG 164 HG2 -0.21 0.10 0.01 -0.04 1.67 1.53 1dx1A11 ARG 164 HG3 -0.52 -0.11 -0.04 -0.04 1.67 0.97 1dx1A11 ARG 164 HD2 -0.63 -0.04 -0.04 -0.04 3.22 2.47 1dx1A11 ARG 164 HD3 -0.63 0.02 -0.05 -0.04 3.22 2.52 1dx1A11 PRO 165 HA 0.08 0.04 0.44 -0.51 4.44 4.49 1dx1A11 PRO 165 HB2 0.04 0.16 0.02 -0.04 2.28 2.46 1dx1A11 PRO 165 HB3 0.04 -0.02 0.14 -0.04 2.02 2.14 1dx1A11 PRO 165 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 1dx1A11 PRO 165 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1dx1A11 PRO 165 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 1dx1A11 PRO 165 HD3 -0.04 0.15 0.25 -0.04 3.65 3.97 1dx1A11 VAL 166 H 0.10 0.10 0.16 -0.55 8.24 8.06 1dx1A11 VAL 166 HA 0.08 0.10 0.53 -0.75 4.13 4.08 1dx1A11 VAL 166 HB -0.03 0.01 0.05 -0.04 2.12 2.11 1dx1A11 VAL 166 HG13 -0.06 -0.01 -0.02 -0.04 0.97 0.84 1dx1A11 VAL 166 HG23 -0.09 0.00 0.02 -0.04 0.95 0.84 1dx1A11 ASP 167 H 0.04 -0.04 -0.15 -0.55 8.40 7.71 1dx1A11 ASP 167 HA -0.02 0.02 0.54 -0.75 4.63 4.42 1dx1A11 ASP 167 HB2 0.07 -0.00 0.08 -0.04 2.71 2.81 1dx1A11 ASP 167 HB3 0.05 0.01 0.06 -0.04 2.70 2.77 1dx1A11 GLN 168 H 0.02 0.06 0.14 -0.55 8.47 8.15 1dx1A11 GLN 168 HA 0.05 -0.00 0.31 -0.75 4.36 3.96 1dx1A11 GLN 168 HB2 0.04 -0.04 -0.15 -0.04 2.15 1.96 1dx1A11 GLN 168 HB3 0.05 0.18 0.17 -0.04 2.02 2.38 1dx1A11 GLN 168 HG2 0.07 -0.03 0.08 -0.04 2.40 2.47 1dx1A11 GLN 168 HG3 0.04 -0.02 0.09 -0.04 2.39 2.46 1dx1A11 GLN 168 HE21 0.01 0.06 -0.02 -0.04 6.97 6.98 1dx1A11 GLN 168 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1dx1A11 TYR 169 H 0.12 0.12 0.04 -0.55 8.29 8.01 1dx1A11 TYR 169 HA 0.01 0.00 0.34 -0.75 4.56 4.16 1dx1A11 TYR 169 HB2 0.01 -0.01 -0.16 -0.04 3.06 2.87 1dx1A11 TYR 169 HB3 0.04 0.24 0.11 -0.04 2.98 3.33 1dx1A11 TYR 169 HD2 0.06 0.04 -0.03 -0.04 7.15 7.18 1dx1A11 TYR 169 HE2 0.07 -0.03 -0.12 -0.04 6.85 6.73 1dx1A11 SER 170 H 0.11 0.77 -0.47 -0.55 8.46 8.32 1dx1A11 SER 170 HA 0.01 0.13 0.26 -0.75 4.49 4.13 1dx1A11 SER 170 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 1dx1A11 SER 170 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.89 1dx1A11 ASN 171 H 0.03 0.27 -0.09 -0.55 8.53 8.19 1dx1A11 ASN 171 HA -0.10 0.13 0.84 -0.75 4.76 4.87 1dx1A11 ASN 171 HB2 -0.17 0.02 -0.07 -0.04 2.88 2.62 1dx1A11 ASN 171 HB3 -0.09 -0.27 -0.02 -0.04 2.79 2.38 1dx1A11 ASN 171 HD21 -2.60 -0.07 -0.10 -0.04 7.03 4.22 1dx1A11 ASN 171 HD22 -0.82 0.06 -0.03 -0.04 7.74 6.91 1dx1A11 GLN 172 H -0.05 0.10 0.16 -0.55 8.47 8.14 1dx1A11 GLN 172 HA -0.05 0.26 0.86 -0.75 4.36 4.68 1dx1A11 GLN 172 HB2 -0.23 0.09 0.00 -0.04 2.15 1.98 1dx1A11 GLN 172 HB3 -0.09 -0.04 0.13 -0.04 2.02 1.98 1dx1A11 GLN 172 HG2 -0.19 0.05 -0.01 -0.04 2.40 2.21 1dx1A11 GLN 172 HG3 -0.06 -0.03 -0.13 -0.04 2.39 2.13 1dx1A11 GLN 172 HE21 -0.15 0.01 0.00 -0.04 6.97 6.79 1dx1A11 GLN 172 HE22 -0.86 0.03 0.02 -0.04 7.69 6.84 1dx1A11 ASN 173 H -0.00 0.11 0.17 -0.55 8.53 8.26 1dx1A11 ASN 173 HA 0.04 0.14 0.47 -0.75 4.76 4.66 1dx1A11 ASN 173 HB2 -0.01 0.08 0.05 -0.04 2.88 2.96 1dx1A11 ASN 173 HB3 -0.01 0.09 0.15 -0.04 2.79 2.98 1dx1A11 ASN 173 HD21 -0.03 0.06 0.07 -0.04 7.03 7.09 1dx1A11 ASN 173 HD22 -0.04 0.06 0.08 -0.04 7.74 7.80 1dx1A11 ASN 174 H 0.04 0.10 -0.06 -0.55 8.53 8.06 1dx1A11 ASN 174 HA 0.12 0.07 0.34 -0.75 4.76 4.54 1dx1A11 ASN 174 HB2 0.01 -0.03 0.06 -0.04 2.88 2.89 1dx1A11 ASN 174 HB3 0.26 0.11 -0.12 -0.04 2.79 2.99 1dx1A11 ASN 174 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 1dx1A11 ASN 174 HD22 0.04 0.04 -0.00 -0.04 7.74 7.78 1dx1A11 PHE 175 H 0.30 -0.02 -0.71 -0.55 8.34 7.35 1dx1A11 PHE 175 HA 0.25 0.04 0.38 -0.75 4.62 4.54 1dx1A11 PHE 175 HB2 0.22 0.09 0.08 -0.04 3.15 3.50 1dx1A11 PHE 175 HB3 0.05 -0.01 0.12 -0.04 3.06 3.18 1dx1A11 PHE 175 HD2 0.10 0.03 0.06 -0.04 7.28 7.43 1dx1A11 PHE 175 HE2 0.18 -0.00 -0.06 -0.04 7.38 7.46 1dx1A11 PHE 175 HZ 0.10 0.11 -0.03 -0.04 7.32 7.46 1dx1A11 VAL 176 H 0.12 0.62 -0.04 -0.55 8.24 8.38 1dx1A11 VAL 176 HA -0.54 0.05 0.37 -0.75 4.13 3.25 1dx1A11 VAL 176 HB 0.01 0.03 0.15 -0.04 2.12 2.27 1dx1A11 VAL 176 HG13 -0.07 -0.01 0.02 -0.04 0.97 0.87 1dx1A11 VAL 176 HG23 0.14 0.05 0.04 -0.04 0.95 1.14 1dx1A11 HIS 177 H 0.11 0.64 0.01 -0.55 8.41 8.62 1dx1A11 HIS 177 HA -0.04 0.04 0.36 -0.75 4.63 4.24 1dx1A11 HIS 177 HB2 -0.01 0.02 0.11 -0.04 3.26 3.34 1dx1A11 HIS 177 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 1dx1A11 HIS 177 HD2 0.01 0.02 -0.30 -0.04 6.97 6.65 1dx1A11 HIS 177 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1dx1A11 ASP 178 H 0.15 0.59 -0.03 -0.55 8.40 8.56 1dx1A11 ASP 178 HA 0.11 0.00 0.50 -0.75 4.63 4.49 1dx1A11 ASP 178 HB2 0.19 -0.04 0.16 -0.04 2.71 2.97 1dx1A11 ASP 178 HB3 0.18 0.10 0.07 -0.04 2.70 3.01 1dx1A11 CYS 179 H -0.05 0.35 -0.33 -0.55 8.50 7.93 1dx1A11 CYS 179 HA -0.12 0.08 0.61 -0.75 4.58 4.40 1dx1A11 CYS 179 HB2 -0.21 0.01 0.25 -0.04 2.97 2.98 1dx1A11 CYS 179 HB3 -0.28 0.13 0.31 -0.04 2.97 3.08 1dx1A11 VAL 180 H -0.15 0.67 0.02 -0.55 8.24 8.24 1dx1A11 VAL 180 HA -0.11 -0.03 0.34 -0.75 4.13 3.57 1dx1A11 VAL 180 HB -0.23 0.08 0.23 -0.04 2.12 2.16 1dx1A11 VAL 180 HG13 -0.15 -0.02 0.03 -0.04 0.97 0.79 1dx1A11 VAL 180 HG23 -0.13 0.01 0.04 -0.04 0.95 0.83 1dx1A11 ASN 181 H -0.15 0.57 -0.19 -0.55 8.53 8.21 1dx1A11 ASN 181 HA -0.08 -0.02 0.40 -0.75 4.76 4.30 1dx1A11 ASN 181 HB2 -0.07 0.04 0.14 -0.04 2.88 2.95 1dx1A11 ASN 181 HB3 -0.02 0.10 0.18 -0.04 2.79 3.01 1dx1A11 ASN 181 HD21 0.05 0.00 0.00 -0.04 7.03 7.04 1dx1A11 ASN 181 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1dx1A11 ILE 182 H -0.07 0.67 0.00 -0.55 8.25 8.30 1dx1A11 ILE 182 HA -0.09 -0.04 0.31 -0.75 4.18 3.61 1dx1A11 ILE 182 HB -0.23 0.16 0.26 -0.04 1.89 2.03 1dx1A11 ILE 182 HG12 -0.03 0.04 0.13 -0.04 1.49 1.59 1dx1A11 ILE 182 HG13 -0.10 -0.03 0.01 -0.04 1.21 1.05 1dx1A11 ILE 182 HG23 -0.54 -0.03 -0.09 -0.04 0.93 0.22 1dx1A11 ILE 182 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.78 1dx1A11 THR 183 H -0.06 0.76 -0.08 -0.55 8.28 8.36 1dx1A11 THR 183 HA 0.10 -0.01 0.44 -0.75 4.39 4.17 1dx1A11 THR 183 HB -0.03 0.06 0.11 -0.04 4.32 4.42 1dx1A11 THR 183 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1dx1A11 VAL 184 H -0.04 0.65 0.01 -0.55 8.24 8.30 1dx1A11 VAL 184 HA -0.01 -0.02 0.44 -0.75 4.13 3.79 1dx1A11 VAL 184 HB -0.06 0.16 0.20 -0.04 2.12 2.38 1dx1A11 VAL 184 HG13 -0.04 -0.03 -0.03 -0.04 0.97 0.82 1dx1A11 VAL 184 HG23 -0.11 -0.03 0.03 -0.04 0.95 0.80 1dx1A11 LYS 185 H -0.01 0.82 -0.07 -0.55 8.42 8.61 1dx1A11 LYS 185 HA 0.03 -0.03 0.40 -0.75 4.32 3.97 1dx1A11 LYS 185 HB2 -0.01 0.11 0.08 -0.04 1.87 2.01 1dx1A11 LYS 185 HB3 -0.02 0.05 0.09 -0.04 1.79 1.88 1dx1A11 LYS 185 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1dx1A11 LYS 185 HG3 0.01 -0.03 0.02 -0.04 1.46 1.43 1dx1A11 LYS 185 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1dx1A11 LYS 185 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1dx1A11 LYS 185 HE2 -0.02 0.05 -0.08 -0.04 2.99 2.90 1dx1A11 LYS 185 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1dx1A11 GLU 186 H 0.02 0.61 -0.05 -0.55 8.60 8.64 1dx1A11 GLU 186 HA 0.02 -0.03 0.36 -0.75 4.29 3.89 1dx1A11 GLU 186 HB2 0.11 0.14 0.17 -0.04 2.09 2.48 1dx1A11 GLU 186 HB3 0.08 -0.05 0.02 -0.04 1.99 2.00 1dx1A11 GLU 186 HG2 -0.08 0.18 0.10 -0.04 2.34 2.51 1dx1A11 GLU 186 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 1dx1A11 HIS 187 H 0.18 0.51 -0.24 -0.55 8.41 8.31 1dx1A11 HIS 187 HA 0.11 0.02 0.48 -0.75 4.63 4.48 1dx1A11 HIS 187 HB2 0.04 0.15 0.16 -0.04 3.26 3.57 1dx1A11 HIS 187 HB3 0.10 -0.01 0.06 -0.04 3.20 3.32 1dx1A11 HIS 187 HD2 0.07 -0.01 -0.02 -0.04 6.97 6.97 1dx1A11 HIS 187 HE1 0.19 0.13 -0.13 -0.04 7.75 7.90 1dx1A11 THR 188 H 0.18 0.74 0.08 -0.55 8.28 8.74 1dx1A11 THR 188 HA 0.32 -0.04 0.42 -0.75 4.39 4.34 1dx1A11 THR 188 HB 0.10 0.04 0.15 -0.04 4.32 4.57 1dx1A11 THR 188 HG23 0.16 -0.03 0.06 -0.04 1.22 1.36 1dx1A11 VAL 189 H 0.07 0.73 -0.09 -0.55 8.24 8.40 1dx1A11 VAL 189 HA 0.03 -0.03 0.38 -0.75 4.13 3.76 1dx1A11 VAL 189 HB 0.02 0.12 0.15 -0.04 2.12 2.37 1dx1A11 VAL 189 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1dx1A11 VAL 189 HG23 0.02 -0.02 0.01 -0.04 0.95 0.91 1dx1A11 THR 190 H 0.00 0.53 -0.03 -0.55 8.28 8.23 1dx1A11 THR 190 HA -0.02 -0.01 0.35 -0.75 4.39 3.95 1dx1A11 THR 190 HB -0.10 0.13 0.25 -0.04 4.32 4.56 1dx1A11 THR 190 HG23 -0.07 -0.02 -0.03 -0.04 1.22 1.06 1dx1A11 THR 191 H 0.00 0.67 -0.05 -0.55 8.28 8.36 1dx1A11 THR 191 HA -0.07 -0.01 0.36 -0.75 4.39 3.92 1dx1A11 THR 191 HB -0.29 -0.07 -0.04 -0.04 4.32 3.88 1dx1A11 THR 191 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 1dx1A11 THR 192 H -0.00 0.62 0.09 -0.55 8.28 8.44 1dx1A11 THR 192 HA -0.04 -0.01 0.42 -0.75 4.39 4.00 1dx1A11 THR 192 HB 0.01 0.12 0.16 -0.04 4.32 4.57 1dx1A11 THR 192 HG23 0.01 -0.04 0.07 -0.04 1.22 1.21 1dx1A11 THR 193 H -0.01 0.43 -0.46 -0.55 8.28 7.69 1dx1A11 THR 193 HA -0.01 0.04 0.78 -0.75 4.39 4.45 1dx1A11 THR 193 HB -0.01 0.19 0.17 -0.04 4.32 4.63 1dx1A11 THR 193 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.14 1dx1A11 LYS 194 H -0.03 0.47 -0.04 -0.55 8.42 8.26 1dx1A11 LYS 194 HA -0.02 0.10 0.80 -0.75 4.32 4.44 1dx1A11 LYS 194 HB2 -0.05 0.04 0.11 -0.04 1.87 1.93 1dx1A11 LYS 194 HB3 -0.03 -0.07 0.13 -0.04 1.79 1.78 1dx1A11 LYS 194 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1dx1A11 LYS 194 HG3 -0.03 0.11 -0.05 -0.04 1.46 1.45 1dx1A11 LYS 194 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1dx1A11 LYS 194 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 1dx1A11 LYS 194 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1dx1A11 LYS 194 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1dx1A11 GLY 195 H -0.03 0.18 -0.30 -0.55 8.43 7.74 1dx1A11 GLY 195 HA2 -0.03 0.04 0.51 -0.51 4.01 4.01 1dx1A11 GLY 195 HA3 -0.03 0.00 0.26 -0.51 4.01 3.74 1dx1A11 GLU 196 H -0.08 0.49 -0.03 -0.55 8.60 8.44 1dx1A11 GLU 196 HA -0.12 0.08 0.67 -0.75 4.29 4.17 1dx1A11 GLU 196 HB2 -0.15 -0.02 0.06 -0.04 2.09 1.93 1dx1A11 GLU 196 HB3 -0.26 -0.03 -0.06 -0.04 1.99 1.60 1dx1A11 GLU 196 HG2 -0.09 -0.01 -0.03 -0.04 2.34 2.17 1dx1A11 GLU 196 HG3 -0.07 0.13 -0.56 -0.04 2.34 1.79 1dx1A11 ASN 197 H -0.16 0.23 0.05 -0.55 8.53 8.10 1dx1A11 ASN 197 HA -0.14 0.14 0.86 -0.75 4.76 4.87 1dx1A11 ASN 197 HB2 0.00 0.01 -0.19 -0.04 2.88 2.66 1dx1A11 ASN 197 HB3 -0.03 0.07 -0.12 -0.04 2.79 2.67 1dx1A11 ASN 197 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 1dx1A11 ASN 197 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 1dx1A11 PHE 198 H -0.02 0.21 0.11 -0.55 8.34 8.09 1dx1A11 PHE 198 HA 0.14 0.09 0.76 -0.75 4.62 4.85 1dx1A11 PHE 198 HB2 0.07 -0.00 0.09 -0.04 3.15 3.27 1dx1A11 PHE 198 HB3 0.09 -0.05 -0.18 -0.04 3.06 2.88 1dx1A11 PHE 198 HD2 0.20 -0.05 -0.01 -0.04 7.28 7.38 1dx1A11 PHE 198 HE2 0.27 0.06 -0.10 -0.04 7.38 7.57 1dx1A11 PHE 198 HZ 0.34 0.20 0.06 -0.04 7.32 7.88 1dx1A11 THR 199 H 0.25 0.13 0.13 -0.55 8.28 8.24 1dx1A11 THR 199 HA 0.10 0.22 0.65 -0.75 4.39 4.61 1dx1A11 THR 199 HB 0.09 -0.12 0.09 -0.04 4.32 4.34 1dx1A11 THR 199 HG23 0.08 0.05 0.02 -0.04 1.22 1.34 1dx1A11 GLU 200 H 0.06 0.23 0.13 -0.55 8.60 8.48 1dx1A11 GLU 200 HA 0.04 0.12 0.34 -0.75 4.29 4.04 1dx1A11 GLU 200 HB2 0.03 0.08 0.16 -0.04 2.09 2.33 1dx1A11 GLU 200 HB3 0.03 -0.06 0.15 -0.04 1.99 2.07 1dx1A11 GLU 200 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1dx1A11 GLU 200 HG3 0.02 -0.04 -0.09 -0.04 2.34 2.19 1dx1A11 THR 201 H 0.05 0.13 -0.13 -0.55 8.28 7.78 1dx1A11 THR 201 HA 0.04 0.08 0.35 -0.75 4.39 4.10 1dx1A11 THR 201 HB 0.04 0.03 -0.00 -0.04 4.32 4.35 1dx1A11 THR 201 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 1dx1A11 ASP 202 H 0.14 0.17 -0.37 -0.55 8.40 7.79 1dx1A11 ASP 202 HA 0.18 0.09 0.37 -0.75 4.63 4.52 1dx1A11 ASP 202 HB2 0.37 0.01 0.10 -0.04 2.71 3.15 1dx1A11 ASP 202 HB3 0.62 0.12 0.08 -0.04 2.70 3.47 1dx1A11 ILE 203 H 0.04 0.46 -0.25 -0.55 8.25 7.95 1dx1A11 ILE 203 HA -0.19 0.08 0.58 -0.75 4.18 3.90 1dx1A11 ILE 203 HB 0.01 0.04 0.09 -0.04 1.89 1.99 1dx1A11 ILE 203 HG12 0.07 -0.00 -0.04 -0.04 1.49 1.47 1dx1A11 ILE 203 HG13 0.15 0.08 -0.29 -0.04 1.21 1.11 1dx1A11 ILE 203 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.78 1dx1A11 ILE 203 HD13 0.10 0.00 -0.06 -0.04 0.88 0.89 1dx1A11 LYS 204 H -0.03 0.65 0.06 -0.55 8.42 8.54 1dx1A11 LYS 204 HA -0.06 -0.01 0.35 -0.75 4.32 3.85 1dx1A11 LYS 204 HB2 0.00 0.08 0.19 -0.04 1.87 2.10 1dx1A11 LYS 204 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1dx1A11 LYS 204 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.42 1dx1A11 LYS 204 HG3 -0.01 0.07 0.07 -0.04 1.46 1.55 1dx1A11 LYS 204 HD2 0.01 -0.08 -0.14 -0.04 1.69 1.45 1dx1A11 LYS 204 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 1dx1A11 LYS 204 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1dx1A11 LYS 204 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1dx1A11 MET 205 H -0.08 0.54 -0.24 -0.55 8.47 8.14 1dx1A11 MET 205 HA -0.01 -0.03 0.42 -0.75 4.52 4.14 1dx1A11 MET 205 HB2 -0.40 0.10 0.16 -0.04 2.15 1.97 1dx1A11 MET 205 HB3 -0.49 0.04 -0.02 -0.04 2.03 1.52 1dx1A11 MET 205 HG2 0.14 -0.05 0.05 -0.04 2.63 2.72 1dx1A11 MET 205 HG3 0.21 -0.06 -0.07 -0.04 2.56 2.60 1dx1A11 MET 205 HE3 0.13 0.02 -0.07 -0.04 2.10 2.14 1dx1A11 MET 206 H -0.52 0.47 -0.11 -0.55 8.47 7.77 1dx1A11 MET 206 HA -0.34 0.05 0.46 -0.75 4.52 3.93 1dx1A11 MET 206 HB2 -0.37 0.06 0.28 -0.04 2.15 2.07 1dx1A11 MET 206 HB3 -0.32 -0.05 0.05 -0.04 2.03 1.67 1dx1A11 MET 206 HG2 -0.57 -0.01 0.15 -0.04 2.63 2.15 1dx1A11 MET 206 HG3 -0.98 0.19 0.19 -0.04 2.56 1.92 1dx1A11 MET 206 HE3 -0.46 -0.02 0.03 -0.04 2.10 1.61 1dx1A11 GLU 207 H -0.19 0.72 0.02 -0.55 8.60 8.60 1dx1A11 GLU 207 HA -0.13 -0.02 0.33 -0.75 4.29 3.72 1dx1A11 GLU 207 HB2 -0.11 0.14 0.05 -0.04 2.09 2.12 1dx1A11 GLU 207 HB3 -0.09 0.07 0.09 -0.04 1.99 2.01 1dx1A11 GLU 207 HG2 -0.11 -0.01 0.03 -0.04 2.34 2.21 1dx1A11 GLU 207 HG3 -0.08 -0.03 -0.03 -0.04 2.34 2.16 1dx1A11 ARG 208 H -0.11 0.53 -0.30 -0.55 8.46 8.03 1dx1A11 ARG 208 HA -0.08 -0.00 0.64 -0.75 4.34 4.14 1dx1A11 ARG 208 HB2 -0.08 -0.00 0.10 -0.04 1.90 1.88 1dx1A11 ARG 208 HB3 -0.09 0.12 0.14 -0.04 1.80 1.93 1dx1A11 ARG 208 HG2 -0.13 -0.03 -0.01 -0.04 1.67 1.47 1dx1A11 ARG 208 HG3 -0.10 -0.01 -0.15 -0.04 1.67 1.37 1dx1A11 ARG 208 HD2 -0.07 -0.05 0.10 -0.04 3.22 3.15 1dx1A11 ARG 208 HD3 -0.07 -0.00 0.02 -0.04 3.22 3.13 1dx1A11 VAL 209 H -0.09 0.66 0.13 -0.55 8.24 8.39 1dx1A11 VAL 209 HA -0.03 -0.01 0.47 -0.75 4.13 3.80 1dx1A11 VAL 209 HB -0.01 0.14 0.20 -0.04 2.12 2.41 1dx1A11 VAL 209 HG13 -0.03 0.02 0.04 -0.04 0.97 0.97 1dx1A11 VAL 209 HG23 0.17 -0.01 0.05 -0.04 0.95 1.13 1dx1A11 VAL 210 H -0.10 0.77 -0.10 -0.55 8.24 8.26 1dx1A11 VAL 210 HA -0.07 0.05 0.33 -0.75 4.13 3.68 1dx1A11 VAL 210 HB -0.11 0.09 0.06 -0.04 2.12 2.12 1dx1A11 VAL 210 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.77 1dx1A11 VAL 210 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.74 1dx1A11 GLU 211 H -0.09 0.42 -0.17 -0.55 8.60 8.22 1dx1A11 GLU 211 HA -0.09 -0.03 0.45 -0.75 4.29 3.87 1dx1A11 GLU 211 HB2 -0.08 0.12 0.25 -0.04 2.09 2.34 1dx1A11 GLU 211 HB3 -0.07 0.12 0.29 -0.04 1.99 2.30 1dx1A11 GLU 211 HG2 -0.04 -0.02 -0.13 -0.04 2.34 2.11 1dx1A11 GLU 211 HG3 -0.05 -0.07 0.05 -0.04 2.34 2.23 1dx1A11 GLN 212 H -0.05 0.71 -0.05 -0.55 8.47 8.52 1dx1A11 GLN 212 HA -0.02 -0.05 0.33 -0.75 4.36 3.86 1dx1A11 GLN 212 HB2 -0.03 0.18 0.16 -0.04 2.15 2.41 1dx1A11 GLN 212 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.92 1dx1A11 GLN 212 HG2 -0.06 0.16 0.06 -0.04 2.40 2.52 1dx1A11 GLN 212 HG3 -0.06 -0.02 -0.03 -0.04 2.39 2.24 1dx1A11 GLN 212 HE21 -0.03 0.03 0.02 -0.04 6.97 6.95 1dx1A11 GLN 212 HE22 -0.03 -0.04 -0.00 -0.04 7.69 7.59 1dx1A11 MET 213 H -0.04 0.58 -0.20 -0.55 8.47 8.27 1dx1A11 MET 213 HA -0.02 0.02 0.46 -0.75 4.52 4.23 1dx1A11 MET 213 HB2 -0.04 0.09 0.07 -0.04 2.15 2.23 1dx1A11 MET 213 HB3 -0.04 -0.08 -0.13 -0.04 2.03 1.74 1dx1A11 MET 213 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.58 1dx1A11 MET 213 HG3 -0.01 0.17 0.06 -0.04 2.56 2.74 1dx1A11 MET 213 HE3 -0.04 0.01 -0.37 -0.04 2.10 1.66 1dx1A11 CYS 214 H -0.06 0.69 -0.13 -0.55 8.50 8.46 1dx1A11 CYS 214 HA -0.10 -0.01 0.29 -0.75 4.58 4.00 1dx1A11 CYS 214 HB2 -0.14 0.16 0.12 -0.04 2.97 3.08 1dx1A11 CYS 214 HB3 -0.19 -0.01 0.18 -0.04 2.97 2.91 1dx1A11 ILE 215 H 0.01 0.67 0.03 -0.55 8.25 8.40 1dx1A11 ILE 215 HA 0.34 -0.04 0.47 -0.75 4.18 4.19 1dx1A11 ILE 215 HB 0.05 0.12 0.07 -0.04 1.89 2.09 1dx1A11 ILE 215 HG12 0.09 -0.09 0.05 -0.04 1.49 1.50 1dx1A11 ILE 215 HG13 0.01 0.25 0.12 -0.04 1.21 1.55 1dx1A11 ILE 215 HG23 0.12 -0.03 0.04 -0.04 0.93 1.02 1dx1A11 ILE 215 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1dx1A11 THR 216 H 0.03 0.48 -0.39 -0.55 8.28 7.85 1dx1A11 THR 216 HA 0.03 -0.05 0.56 -0.75 4.39 4.18 1dx1A11 THR 216 HB -0.01 0.21 0.25 -0.04 4.32 4.73 1dx1A11 THR 216 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1dx1A11 GLN 217 H -0.03 0.52 -0.13 -0.55 8.47 8.28 1dx1A11 GLN 217 HA -0.13 0.03 0.54 -0.75 4.36 4.03 1dx1A11 GLN 217 HB2 -0.37 0.13 0.15 -0.04 2.15 2.01 1dx1A11 GLN 217 HB3 -0.99 -0.06 0.04 -0.04 2.02 0.97 1dx1A11 GLN 217 HG2 -0.21 0.14 0.03 -0.04 2.40 2.31 1dx1A11 GLN 217 HG3 -0.58 -0.05 -0.02 -0.04 2.39 1.70 1dx1A11 GLN 217 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 1dx1A11 GLN 217 HE22 0.07 -0.01 0.01 -0.04 7.69 7.72 1dx1A11 TYR 218 H 0.26 0.45 -0.12 -0.55 8.29 8.33 1dx1A11 TYR 218 HA -0.12 -0.01 0.49 -0.75 4.56 4.16 1dx1A11 TYR 218 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 1dx1A11 TYR 218 HB3 0.04 0.13 0.19 -0.04 2.98 3.29 1dx1A11 TYR 218 HD2 -0.47 0.04 -0.05 -0.04 7.15 6.63 1dx1A11 TYR 218 HE2 -0.20 0.03 -0.02 -0.04 6.85 6.62 1dx1A11 GLN 219 H 0.10 0.76 0.01 -0.55 8.47 8.80 1dx1A11 GLN 219 HA -0.03 -0.03 0.31 -0.75 4.36 3.86 1dx1A11 GLN 219 HB2 0.02 0.14 0.20 -0.04 2.15 2.46 1dx1A11 GLN 219 HB3 0.01 -0.03 0.05 -0.04 2.02 2.00 1dx1A11 GLN 219 HG2 0.06 -0.05 0.03 -0.04 2.40 2.39 1dx1A11 GLN 219 HG3 0.13 0.02 0.06 -0.04 2.39 2.56 1dx1A11 GLN 219 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.90 1dx1A11 GLN 219 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.60 1dx1A11 ARG 220 H -0.05 0.45 -0.36 -0.55 8.46 7.95 1dx1A11 ARG 220 HA -0.03 0.03 0.59 -0.75 4.34 4.18 1dx1A11 ARG 220 HB2 -0.04 0.15 0.23 -0.04 1.90 2.20 1dx1A11 ARG 220 HB3 -0.01 -0.06 -0.00 -0.04 1.80 1.69 1dx1A11 ARG 220 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1dx1A11 ARG 220 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.64 1dx1A11 ARG 220 HD2 -0.03 0.10 -0.10 -0.04 3.22 3.15 1dx1A11 ARG 220 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1dx1A11 GLU 221 H -0.10 0.70 0.09 -0.55 8.60 8.74 1dx1A11 GLU 221 HA 0.00 0.03 0.42 -0.75 4.29 3.99 1dx1A11 GLU 221 HB2 -0.12 0.11 0.21 -0.04 2.09 2.25 1dx1A11 GLU 221 HB3 -0.02 -0.10 0.05 -0.04 1.99 1.87 1dx1A11 GLU 221 HG2 0.10 0.10 0.07 -0.04 2.34 2.57 1dx1A11 GLU 221 HG3 0.24 -0.06 0.04 -0.04 2.34 2.52 1dx1A11 SER 222 H -0.41 0.83 0.00 -0.55 8.46 8.34 1dx1A11 SER 222 HA -0.18 -0.03 0.45 -0.75 4.49 3.97 1dx1A11 SER 222 HB2 -1.05 -0.06 0.06 -0.04 3.95 2.85 1dx1A11 SER 222 HB3 -0.32 0.12 0.04 -0.04 3.93 3.74 1dx1A11 GLN 223 H -0.07 0.30 -0.46 -0.55 8.47 7.69 1dx1A11 GLN 223 HA 0.04 0.14 0.41 -0.75 4.36 4.20 1dx1A11 GLN 223 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.23 1dx1A11 GLN 223 HB3 -0.01 0.13 0.25 -0.04 2.02 2.35 1dx1A11 GLN 223 HG2 0.01 0.00 -0.26 -0.04 2.40 2.11 1dx1A11 GLN 223 HG3 0.02 0.00 -0.03 -0.04 2.39 2.34 1dx1A11 GLN 223 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 1dx1A11 GLN 223 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 1dx1A11 ALA 224 H 0.01 0.67 -0.01 -0.55 8.40 8.52 1dx1A11 ALA 224 HA 0.01 -0.01 0.22 -0.75 4.34 3.81 1dx1A11 ALA 224 HB3 0.03 -0.01 0.09 -0.04 1.41 1.47 1dx1A11 TYR 225 H 0.16 0.37 -0.58 -0.55 8.29 7.68 1dx1A11 TYR 225 HA -0.01 0.02 0.72 -0.75 4.56 4.53 1dx1A11 TYR 225 HB2 0.02 0.09 0.12 -0.04 3.06 3.25 1dx1A11 TYR 225 HB3 0.19 0.04 0.16 -0.04 2.98 3.33 1dx1A11 TYR 225 HD2 -0.11 0.01 -0.07 -0.04 7.15 6.94 1dx1A11 TYR 225 HE2 -0.08 -0.03 -0.02 -0.04 6.85 6.68 1dx1A11 TYR 226 H 0.36 0.70 0.05 -0.55 8.29 8.85 1dx1A11 TYR 226 HA 0.03 0.01 0.58 -0.75 4.56 4.43 1dx1A11 TYR 226 HB2 0.04 0.15 0.23 -0.04 3.06 3.45 1dx1A11 TYR 226 HB3 0.03 -0.06 0.17 -0.04 2.98 3.09 1dx1A11 TYR 226 HD2 0.11 0.02 0.04 -0.04 7.15 7.28 1dx1A11 TYR 226 HE2 0.03 -0.03 -0.00 -0.04 6.85 6.81 1dx1A11 GLN 227 H 0.01 0.40 -0.30 -0.55 8.47 8.03 1dx1A11 GLN 227 HA 0.04 0.14 0.66 -0.75 4.36 4.45 1dx1A11 GLN 227 HB2 0.00 -0.10 0.01 -0.04 2.15 2.02 1dx1A11 GLN 227 HB3 0.02 0.08 -0.18 -0.04 2.02 1.89 1dx1A11 GLN 227 HG2 -0.02 0.24 -0.20 -0.04 2.40 2.39 1dx1A11 GLN 227 HG3 -0.03 -0.09 0.03 -0.04 2.39 2.25 1dx1A11 GLN 227 HE21 -0.04 -0.01 0.05 -0.04 6.97 6.92 1dx1A11 GLN 227 HE22 -0.02 -0.08 0.03 -0.04 7.69 7.57