============================================================================= 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 11.505 -5.510 -1.237 -99.200 -91.000 HIS 17 0.900 -14.120 13.303 -1.479 -99.200 -91.000 PHE 18 1.000 -12.671 7.059 -4.471 -99.200 -91.000 TYR 22 0.840 -20.094 1.438 -7.516 -99.200 -91.000 TYR 26 0.840 -16.229 -0.380 -6.307 -99.200 -91.000 TYR 27 0.840 -11.331 3.138 -0.185 -99.200 -91.000 HIS 32 0.900 -11.139 -8.609 4.858 -99.200 -91.000 TYR 34 0.840 -9.926 -1.179 -3.534 -99.200 -91.000 TYR 39 0.840 6.596 -7.048 1.029 -99.200 -91.000 TYR 40 0.840 8.369 0.337 4.967 -99.200 -91.000 TYR 46 0.840 16.946 1.061 -1.479 -99.200 -91.000 PHE 52 1.000 10.052 5.019 0.774 -99.200 -91.000 HIS 54 0.900 7.857 3.424 -9.760 -99.200 -91.000 HIS 64 0.900 -2.029 -7.475 -1.229 -99.200 -91.000 PHE 75 1.000 -6.734 -6.981 -6.850 -99.200 -91.000 TYR 95 0.840 10.793 8.664 3.473 -99.200 -91.000 TYR 102 0.840 17.792 7.607 10.089 -99.200 -91.000 TYR 103 0.840 16.262 15.966 10.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx1A17 GLY 124 H -0.03 0.14 0.05 -0.55 8.43 8.04 1dx1A17 GLY 124 HA2 -0.02 -0.02 0.11 -0.51 4.01 3.58 1dx1A17 GLY 124 HA3 -0.00 -0.01 0.06 -0.51 4.01 3.55 1dx1A17 LEU 125 H -0.13 0.14 0.01 -0.55 8.37 7.84 1dx1A17 LEU 125 HA -0.59 0.09 0.49 -0.75 4.35 3.59 1dx1A17 LEU 125 HB2 -0.14 -0.05 0.14 -0.04 1.64 1.55 1dx1A17 LEU 125 HB3 -0.22 0.11 -0.06 -0.04 1.64 1.43 1dx1A17 LEU 125 HG -0.36 0.03 -0.00 -0.04 1.64 1.26 1dx1A17 LEU 125 HD13 -1.69 0.01 -0.05 -0.04 0.93 -0.85 1dx1A17 LEU 125 HD23 -0.33 0.00 -0.03 -0.04 0.89 0.49 1dx1A17 GLY 126 H -0.00 0.10 -0.04 -0.55 8.43 7.94 1dx1A17 GLY 126 HA2 0.07 0.07 0.29 -0.51 4.01 3.93 1dx1A17 GLY 126 HA3 0.04 0.00 0.32 -0.51 4.01 3.86 1dx1A17 GLY 127 H 0.17 0.41 0.15 -0.55 8.43 8.62 1dx1A17 GLY 127 HA2 0.08 -0.07 0.42 -0.51 4.01 3.93 1dx1A17 GLY 127 HA3 0.08 0.11 0.65 -0.51 4.01 4.35 1dx1A17 TYR 128 H 0.06 0.03 0.11 -0.55 8.29 7.93 1dx1A17 TYR 128 HA -0.05 0.03 0.40 -0.75 4.56 4.19 1dx1A17 TYR 128 HB2 0.10 0.06 -0.26 -0.04 3.06 2.92 1dx1A17 TYR 128 HB3 0.22 -0.02 0.15 -0.04 2.98 3.29 1dx1A17 TYR 128 HD2 -0.07 0.02 -0.12 -0.04 7.15 6.94 1dx1A17 TYR 128 HE2 -0.09 0.09 0.01 -0.04 6.85 6.82 1dx1A17 MET 129 H 0.17 0.68 0.07 -0.55 8.47 8.84 1dx1A17 MET 129 HA 0.00 0.12 0.24 -0.75 4.52 4.13 1dx1A17 MET 129 HB2 -0.57 -0.19 -0.17 -0.04 2.15 1.18 1dx1A17 MET 129 HB3 -0.29 0.00 -0.18 -0.04 2.03 1.52 1dx1A17 MET 129 HG2 -0.08 0.22 0.16 -0.04 2.63 2.89 1dx1A17 MET 129 HG3 -0.14 -0.10 -0.01 -0.04 2.56 2.27 1dx1A17 MET 129 HE3 0.08 -0.02 -0.08 -0.04 2.10 2.04 1dx1A17 LEU 130 H -0.05 0.25 0.02 -0.55 8.37 8.05 1dx1A17 LEU 130 HA -0.12 0.09 1.02 -0.75 4.35 4.59 1dx1A17 LEU 130 HB2 -1.55 -0.05 0.07 -0.04 1.64 0.08 1dx1A17 LEU 130 HB3 -0.36 0.00 0.14 -0.04 1.64 1.38 1dx1A17 LEU 130 HG -0.20 0.19 -0.23 -0.04 1.64 1.36 1dx1A17 LEU 130 HD13 -0.36 -0.01 -0.21 -0.04 0.93 0.31 1dx1A17 LEU 130 HD23 -0.38 -0.01 -0.05 -0.04 0.89 0.41 1dx1A17 GLY 131 H 0.16 0.62 0.18 -0.55 8.43 8.85 1dx1A17 GLY 131 HA2 0.12 0.04 0.31 -0.51 4.01 3.97 1dx1A17 GLY 131 HA3 0.13 -0.00 0.41 -0.51 4.01 4.04 1dx1A17 SER 132 H 0.05 0.05 0.13 -0.55 8.46 8.14 1dx1A17 SER 132 HA 0.01 0.08 0.56 -0.75 4.49 4.38 1dx1A17 SER 132 HB2 0.03 0.06 0.04 -0.04 3.95 4.03 1dx1A17 SER 132 HB3 0.02 -0.03 0.15 -0.04 3.93 4.03 1dx1A17 ALA 133 H 0.02 0.03 0.13 -0.55 8.40 8.03 1dx1A17 ALA 133 HA 0.03 0.28 0.48 -0.75 4.34 4.38 1dx1A17 ALA 133 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1dx1A17 MET 134 H 0.03 0.57 0.30 -0.55 8.47 8.83 1dx1A17 MET 134 HA 0.02 0.11 0.75 -0.75 4.52 4.65 1dx1A17 MET 134 HB2 0.01 -0.12 0.04 -0.04 2.15 2.04 1dx1A17 MET 134 HB3 0.02 0.18 -0.25 -0.04 2.03 1.94 1dx1A17 MET 134 HG2 0.03 0.14 -0.38 -0.04 2.63 2.38 1dx1A17 MET 134 HG3 0.02 0.14 -0.33 -0.04 2.56 2.36 1dx1A17 MET 134 HE3 -0.02 0.02 -0.05 -0.04 2.10 2.00 1dx1A17 SER 135 H 0.02 0.11 0.08 -0.55 8.46 8.12 1dx1A17 SER 135 HA 0.03 0.03 0.47 -0.75 4.49 4.27 1dx1A17 SER 135 HB2 0.02 -0.01 0.09 -0.04 3.95 4.00 1dx1A17 SER 135 HB3 0.02 -0.01 0.08 -0.04 3.93 3.99 1dx1A17 ARG 136 H 0.04 0.12 0.20 -0.55 8.46 8.26 1dx1A17 ARG 136 HA 0.08 0.15 0.59 -0.75 4.34 4.40 1dx1A17 ARG 136 HB2 0.06 -0.10 0.15 -0.04 1.90 1.97 1dx1A17 ARG 136 HB3 0.10 0.07 0.01 -0.04 1.80 1.94 1dx1A17 ARG 136 HG2 0.06 0.12 0.01 -0.04 1.67 1.82 1dx1A17 ARG 136 HG3 0.05 0.08 0.03 -0.04 1.67 1.80 1dx1A17 ARG 136 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 1dx1A17 ARG 136 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1dx1A17 PRO 137 HA 0.06 0.02 0.42 -0.51 4.44 4.44 1dx1A17 PRO 137 HB2 0.01 0.01 -0.17 -0.04 2.28 2.09 1dx1A17 PRO 137 HB3 0.02 0.02 0.01 -0.04 2.02 2.02 1dx1A17 PRO 137 HG2 0.06 -0.05 0.10 -0.04 2.03 2.11 1dx1A17 PRO 137 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1dx1A17 PRO 137 HD2 0.11 0.09 0.24 -0.04 3.68 4.07 1dx1A17 PRO 137 HD3 0.05 0.31 0.22 -0.04 3.65 4.19 1dx1A17 LEU 138 H 0.07 0.14 0.13 -0.55 8.37 8.16 1dx1A17 LEU 138 HA 0.27 0.11 0.90 -0.75 4.35 4.87 1dx1A17 LEU 138 HB2 0.12 -0.01 0.15 -0.04 1.64 1.86 1dx1A17 LEU 138 HB3 0.12 0.01 0.11 -0.04 1.64 1.83 1dx1A17 LEU 138 HG 0.37 0.00 0.10 -0.04 1.64 2.07 1dx1A17 LEU 138 HD13 0.16 0.00 -0.01 -0.04 0.93 1.04 1dx1A17 LEU 138 HD23 0.17 -0.00 0.02 -0.04 0.89 1.04 1dx1A17 ILE 139 H -0.25 0.12 0.08 -0.55 8.25 7.66 1dx1A17 ILE 139 HA -0.18 0.09 0.48 -0.75 4.18 3.81 1dx1A17 ILE 139 HB -0.41 -0.02 0.06 -0.04 1.89 1.47 1dx1A17 ILE 139 HG12 -0.22 0.13 -0.08 -0.04 1.49 1.28 1dx1A17 ILE 139 HG13 -0.29 0.00 0.02 -0.04 1.21 0.91 1dx1A17 ILE 139 HG23 -0.69 0.03 0.05 -0.04 0.93 0.28 1dx1A17 ILE 139 HD13 -0.12 -0.00 -0.11 -0.04 0.88 0.60 1dx1A17 HIS 140 H -0.43 0.19 0.17 -0.55 8.41 7.80 1dx1A17 HIS 140 HA -0.18 0.16 0.74 -0.75 4.63 4.59 1dx1A17 HIS 140 HB2 -0.15 0.02 -0.06 -0.04 3.26 3.03 1dx1A17 HIS 140 HB3 -0.17 0.03 0.01 -0.04 3.20 3.03 1dx1A17 HIS 140 HD2 0.01 0.17 0.01 -0.04 6.97 7.11 1dx1A17 HIS 140 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 1dx1A17 PHE 141 H -0.40 0.12 0.05 -0.55 8.34 7.55 1dx1A17 PHE 141 HA -0.05 0.21 0.66 -0.75 4.62 4.68 1dx1A17 PHE 141 HB2 -0.15 0.06 -0.04 -0.04 3.15 2.98 1dx1A17 PHE 141 HB3 -0.03 -0.23 0.11 -0.04 3.06 2.87 1dx1A17 PHE 141 HD2 -0.07 -0.01 -0.13 -0.04 7.28 7.02 1dx1A17 PHE 141 HE2 -0.25 0.01 -0.09 -0.04 7.38 7.00 1dx1A17 PHE 141 HZ -0.44 0.01 -0.03 -0.04 7.32 6.81 1dx1A17 GLY 142 H 0.21 0.07 0.08 -0.55 8.43 8.26 1dx1A17 GLY 142 HA2 0.06 0.08 0.38 -0.51 4.01 4.02 1dx1A17 GLY 142 HA3 0.03 0.15 0.46 -0.51 4.01 4.14 1dx1A17 SER 143 H 0.07 0.25 0.13 -0.55 8.46 8.36 1dx1A17 SER 143 HA 0.04 0.20 0.40 -0.75 4.49 4.38 1dx1A17 SER 143 HB2 0.10 -0.13 0.00 -0.04 3.95 3.88 1dx1A17 SER 143 HB3 0.08 -0.08 0.13 -0.04 3.93 4.02 1dx1A17 ASP 144 H 0.05 0.24 0.14 -0.55 8.40 8.28 1dx1A17 ASP 144 HA 0.04 0.16 0.48 -0.75 4.63 4.55 1dx1A17 ASP 144 HB2 0.06 -0.02 0.09 -0.04 2.71 2.80 1dx1A17 ASP 144 HB3 0.05 0.07 0.06 -0.04 2.70 2.84 1dx1A17 TYR 145 H 0.15 0.12 -0.03 -0.55 8.29 7.98 1dx1A17 TYR 145 HA -0.00 0.12 0.40 -0.75 4.56 4.33 1dx1A17 TYR 145 HB2 -0.05 0.07 0.10 -0.04 3.06 3.14 1dx1A17 TYR 145 HB3 -0.06 -0.05 0.07 -0.04 2.98 2.89 1dx1A17 TYR 145 HD2 -0.12 -0.01 -0.06 -0.04 7.15 6.92 1dx1A17 TYR 145 HE2 -0.52 0.03 -0.05 -0.04 6.85 6.26 1dx1A17 GLU 146 H 0.10 0.06 -0.43 -0.55 8.60 7.78 1dx1A17 GLU 146 HA -0.18 0.04 0.18 -0.75 4.29 3.58 1dx1A17 GLU 146 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.07 1dx1A17 GLU 146 HB3 -0.71 0.07 0.07 -0.04 1.99 1.38 1dx1A17 GLU 146 HG2 -0.01 0.07 -0.04 -0.04 2.34 2.32 1dx1A17 GLU 146 HG3 0.20 -0.08 -0.07 -0.04 2.34 2.35 1dx1A17 ASP 147 H -0.02 0.31 -0.85 -0.55 8.40 7.30 1dx1A17 ASP 147 HA 0.05 0.17 0.85 -0.75 4.63 4.96 1dx1A17 ASP 147 HB2 0.04 0.00 0.15 -0.04 2.71 2.86 1dx1A17 ASP 147 HB3 0.03 -0.02 0.26 -0.04 2.70 2.93 1dx1A17 ARG 148 H 0.00 0.26 0.14 -0.55 8.46 8.30 1dx1A17 ARG 148 HA -0.00 0.03 0.24 -0.75 4.34 3.86 1dx1A17 ARG 148 HB2 0.01 0.02 0.14 -0.04 1.90 2.02 1dx1A17 ARG 148 HB3 -0.01 0.03 0.17 -0.04 1.80 1.95 1dx1A17 ARG 148 HG2 0.00 0.01 -0.04 -0.04 1.67 1.60 1dx1A17 ARG 148 HG3 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1dx1A17 ARG 148 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.21 1dx1A17 ARG 148 HD3 0.00 -0.00 0.03 -0.04 3.22 3.20 1dx1A17 TYR 149 H -0.13 0.67 -0.14 -0.55 8.29 8.14 1dx1A17 TYR 149 HA -0.32 0.04 0.32 -0.75 4.56 3.86 1dx1A17 TYR 149 HB2 -1.49 -0.04 -0.06 -0.04 3.06 1.43 1dx1A17 TYR 149 HB3 -0.56 -0.07 -0.11 -0.04 2.98 2.20 1dx1A17 TYR 149 HD2 -0.24 -0.01 -0.09 -0.04 7.15 6.78 1dx1A17 TYR 149 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 1dx1A17 TYR 150 H -0.05 0.27 -0.28 -0.55 8.29 7.67 1dx1A17 TYR 150 HA -0.14 0.03 0.34 -0.75 4.56 4.04 1dx1A17 TYR 150 HB2 -0.31 -0.04 0.09 -0.04 3.06 2.76 1dx1A17 TYR 150 HB3 -0.09 0.21 0.15 -0.04 2.98 3.21 1dx1A17 TYR 150 HD2 0.09 -0.03 -0.01 -0.04 7.15 7.16 1dx1A17 TYR 150 HE2 0.04 0.03 0.02 -0.04 6.85 6.90 1dx1A17 ARG 151 H 0.04 0.41 -0.16 -0.55 8.46 8.19 1dx1A17 ARG 151 HA -0.14 0.04 0.29 -0.75 4.34 3.78 1dx1A17 ARG 151 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 1dx1A17 ARG 151 HB3 -0.02 -0.00 0.00 -0.04 1.80 1.74 1dx1A17 ARG 151 HG2 0.10 0.21 -0.12 -0.04 1.67 1.83 1dx1A17 ARG 151 HG3 0.05 -0.06 -0.11 -0.04 1.67 1.51 1dx1A17 ARG 151 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 1dx1A17 ARG 151 HD3 0.20 0.01 -0.01 -0.04 3.22 3.38 1dx1A17 GLU 152 H -0.10 0.73 -0.10 -0.55 8.60 8.58 1dx1A17 GLU 152 HA -0.09 0.05 0.50 -0.75 4.29 3.99 1dx1A17 GLU 152 HB2 -0.06 0.09 0.09 -0.04 2.09 2.16 1dx1A17 GLU 152 HB3 -0.05 -0.04 0.14 -0.04 1.99 1.99 1dx1A17 GLU 152 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 1dx1A17 GLU 152 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 1dx1A17 ASN 153 H -0.27 0.45 -0.44 -0.55 8.53 7.73 1dx1A17 ASN 153 HA -0.25 0.10 0.77 -0.75 4.76 4.63 1dx1A17 ASN 153 HB2 -0.58 0.13 0.10 -0.04 2.88 2.49 1dx1A17 ASN 153 HB3 -0.70 -0.11 0.16 -0.04 2.79 2.10 1dx1A17 ASN 153 HD21 -0.37 0.57 0.02 -0.04 7.03 7.21 1dx1A17 ASN 153 HD22 0.00 -0.11 -0.07 -0.04 7.74 7.53 1dx1A17 MET 154 H -0.25 0.36 -0.14 -0.55 8.47 7.90 1dx1A17 MET 154 HA -0.26 0.04 0.38 -0.75 4.52 3.93 1dx1A17 MET 154 HB2 -0.15 0.09 0.19 -0.04 2.15 2.24 1dx1A17 MET 154 HB3 -0.11 -0.01 -0.00 -0.04 2.03 1.87 1dx1A17 MET 154 HG2 -0.51 0.09 -0.04 -0.04 2.63 2.13 1dx1A17 MET 154 HG3 -0.18 -0.05 0.05 -0.04 2.56 2.34 1dx1A17 MET 154 HE3 0.10 0.00 -0.12 -0.04 2.10 2.04 1dx1A17 HIS 155 H -0.03 0.11 -0.20 -0.55 8.41 7.75 1dx1A17 HIS 155 HA -0.06 0.08 0.36 -0.75 4.63 4.24 1dx1A17 HIS 155 HB2 -0.08 -0.03 0.06 -0.04 3.26 3.17 1dx1A17 HIS 155 HB3 -0.10 0.01 -0.06 -0.04 3.20 3.01 1dx1A17 HIS 155 HD2 -0.04 0.03 0.05 -0.04 6.97 6.97 1dx1A17 HIS 155 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 1dx1A17 ARG 156 H -0.16 0.24 -0.60 -0.55 8.46 7.38 1dx1A17 ARG 156 HA -0.15 0.03 0.58 -0.75 4.34 4.04 1dx1A17 ARG 156 HB2 -0.27 -0.08 0.12 -0.04 1.90 1.63 1dx1A17 ARG 156 HB3 -0.49 0.00 0.01 -0.04 1.80 1.28 1dx1A17 ARG 156 HG2 -0.19 -0.04 0.02 -0.04 1.67 1.42 1dx1A17 ARG 156 HG3 -0.18 0.00 0.02 -0.04 1.67 1.47 1dx1A17 ARG 156 HD2 -0.18 -0.02 0.02 -0.04 3.22 2.99 1dx1A17 ARG 156 HD3 -0.21 0.02 0.04 -0.04 3.22 3.03 1dx1A17 TYR 157 H -0.20 0.37 0.00 -0.55 8.29 7.91 1dx1A17 TYR 157 HA 0.09 0.01 0.70 -0.75 4.56 4.60 1dx1A17 TYR 157 HB2 -0.03 0.09 0.09 -0.04 3.06 3.18 1dx1A17 TYR 157 HB3 0.10 -0.01 0.09 -0.04 2.98 3.11 1dx1A17 TYR 157 HD2 -0.03 0.04 -0.03 -0.04 7.15 7.08 1dx1A17 TYR 157 HE2 0.07 -0.10 -0.00 -0.04 6.85 6.77 1dx1A17 PRO 158 HA 0.21 0.07 0.44 -0.51 4.44 4.65 1dx1A17 PRO 158 HB2 0.11 0.10 0.00 -0.04 2.28 2.46 1dx1A17 PRO 158 HB3 0.28 0.02 0.10 -0.04 2.02 2.39 1dx1A17 PRO 158 HG2 0.10 0.01 0.07 -0.04 2.03 2.18 1dx1A17 PRO 158 HG3 0.10 0.01 0.05 -0.04 2.03 2.15 1dx1A17 PRO 158 HD2 0.23 0.01 0.25 -0.04 3.68 4.12 1dx1A17 PRO 158 HD3 0.23 0.14 0.18 -0.04 3.65 4.16 1dx1A17 ASN 159 H 0.13 0.09 0.13 -0.55 8.53 8.33 1dx1A17 ASN 159 HA 0.07 0.17 0.57 -0.75 4.76 4.82 1dx1A17 ASN 159 HB2 0.05 -0.02 0.17 -0.04 2.88 3.05 1dx1A17 ASN 159 HB3 0.07 0.14 -0.10 -0.04 2.79 2.87 1dx1A17 ASN 159 HD21 0.05 -0.11 -0.14 -0.04 7.03 6.80 1dx1A17 ASN 159 HD22 0.07 -0.00 -0.08 -0.04 7.74 7.69 1dx1A17 GLN 160 H 0.08 0.25 0.08 -0.55 8.47 8.33 1dx1A17 GLN 160 HA 0.03 0.21 0.31 -0.75 4.36 4.16 1dx1A17 GLN 160 HB2 0.02 -0.09 -0.14 -0.04 2.15 1.90 1dx1A17 GLN 160 HB3 -0.00 0.13 -0.12 -0.04 2.02 1.98 1dx1A17 GLN 160 HG2 0.02 0.08 -0.54 -0.04 2.40 1.92 1dx1A17 GLN 160 HG3 0.05 -0.11 -0.47 -0.04 2.39 1.81 1dx1A17 GLN 160 HE21 -0.04 0.61 -0.05 -0.04 6.97 7.44 1dx1A17 GLN 160 HE22 -0.04 -0.09 -0.09 -0.04 7.69 7.43 1dx1A17 VAL 161 H 0.03 0.26 0.03 -0.55 8.24 8.02 1dx1A17 VAL 161 HA 0.04 0.13 0.80 -0.75 4.13 4.35 1dx1A17 VAL 161 HB -0.01 0.07 -0.05 -0.04 2.12 2.08 1dx1A17 VAL 161 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 1dx1A17 VAL 161 HG23 -0.14 -0.00 -0.07 -0.04 0.95 0.69 1dx1A17 TYR 162 H 0.17 0.21 0.16 -0.55 8.29 8.29 1dx1A17 TYR 162 HA 0.17 0.10 0.94 -0.75 4.56 5.02 1dx1A17 TYR 162 HB2 -0.03 -0.02 0.12 -0.04 3.06 3.09 1dx1A17 TYR 162 HB3 0.04 -0.00 0.03 -0.04 2.98 3.00 1dx1A17 TYR 162 HD2 0.03 0.05 -0.05 -0.04 7.15 7.14 1dx1A17 TYR 162 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 1dx1A17 TYR 163 H 0.51 0.67 0.26 -0.55 8.29 9.18 1dx1A17 TYR 163 HA 0.21 0.07 0.41 -0.75 4.56 4.50 1dx1A17 TYR 163 HB2 0.31 -0.00 0.16 -0.04 3.06 3.48 1dx1A17 TYR 163 HB3 0.15 0.09 -0.21 -0.04 2.98 2.97 1dx1A17 TYR 163 HD2 0.23 0.07 -0.09 -0.04 7.15 7.32 1dx1A17 TYR 163 HE2 0.09 -0.07 -0.16 -0.04 6.85 6.67 1dx1A17 ARG 164 H -0.22 0.36 0.16 -0.55 8.46 8.21 1dx1A17 ARG 164 HA -0.39 0.06 0.16 -0.75 4.34 3.42 1dx1A17 ARG 164 HB2 -0.30 0.02 0.06 -0.04 1.90 1.65 1dx1A17 ARG 164 HB3 -0.45 -0.03 -0.00 -0.04 1.80 1.28 1dx1A17 ARG 164 HG2 -0.40 0.01 -0.09 -0.04 1.67 1.15 1dx1A17 ARG 164 HG3 -0.45 0.06 -0.14 -0.04 1.67 1.10 1dx1A17 ARG 164 HD2 -1.66 0.06 -0.06 -0.04 3.22 1.52 1dx1A17 ARG 164 HD3 -0.59 -0.04 -0.05 -0.04 3.22 2.50 1dx1A17 PRO 165 HA -0.04 0.09 0.21 -0.51 4.44 4.20 1dx1A17 PRO 165 HB2 -0.00 -0.11 0.07 -0.04 2.28 2.20 1dx1A17 PRO 165 HB3 -0.04 0.09 0.08 -0.04 2.02 2.10 1dx1A17 PRO 165 HG2 -0.07 -0.02 0.02 -0.04 2.03 1.92 1dx1A17 PRO 165 HG3 -0.07 0.12 0.04 -0.04 2.03 2.08 1dx1A17 PRO 165 HD2 -0.18 0.09 0.06 -0.04 3.68 3.61 1dx1A17 PRO 165 HD3 -0.21 0.22 -0.02 -0.04 3.65 3.60 1dx1A17 VAL 166 H 0.10 0.12 0.13 -0.55 8.24 8.04 1dx1A17 VAL 166 HA -0.07 0.24 0.44 -0.75 4.13 3.99 1dx1A17 VAL 166 HB 0.10 0.02 -0.01 -0.04 2.12 2.18 1dx1A17 VAL 166 HG13 -0.19 0.00 -0.03 -0.04 0.97 0.71 1dx1A17 VAL 166 HG23 0.07 0.00 -0.02 -0.04 0.95 0.96 1dx1A17 ASP 167 H 0.06 -0.10 -0.34 -0.55 8.40 7.47 1dx1A17 ASP 167 HA 0.20 0.06 0.40 -0.75 4.63 4.54 1dx1A17 ASP 167 HB2 0.00 -0.05 -0.03 -0.04 2.71 2.60 1dx1A17 ASP 167 HB3 0.03 0.03 -0.07 -0.04 2.70 2.65 1dx1A17 GLN 168 H -0.04 0.26 -0.43 -0.55 8.47 7.71 1dx1A17 GLN 168 HA 0.02 0.15 0.67 -0.75 4.36 4.46 1dx1A17 GLN 168 HB2 0.04 -0.11 0.14 -0.04 2.15 2.18 1dx1A17 GLN 168 HB3 -0.00 -0.02 -0.08 -0.04 2.02 1.88 1dx1A17 GLN 168 HG2 -0.13 0.01 -0.04 -0.04 2.40 2.21 1dx1A17 GLN 168 HG3 -0.24 0.15 -0.08 -0.04 2.39 2.17 1dx1A17 GLN 168 HE21 -0.07 0.01 -0.01 -0.04 6.97 6.86 1dx1A17 GLN 168 HE22 -0.05 -0.03 0.02 -0.04 7.69 7.59 1dx1A17 TYR 169 H 0.15 0.03 0.09 -0.55 8.29 8.01 1dx1A17 TYR 169 HA -0.05 0.05 0.28 -0.75 4.56 4.08 1dx1A17 TYR 169 HB2 -0.03 -0.01 0.05 -0.04 3.06 3.03 1dx1A17 TYR 169 HB3 -0.04 0.00 0.12 -0.04 2.98 3.02 1dx1A17 TYR 169 HD2 -0.04 -0.03 -0.15 -0.04 7.15 6.88 1dx1A17 TYR 169 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.67 1dx1A17 SER 170 H 0.07 0.29 0.26 -0.55 8.46 8.52 1dx1A17 SER 170 HA -0.12 0.04 0.35 -0.75 4.49 4.01 1dx1A17 SER 170 HB2 -0.74 -0.13 0.04 -0.04 3.95 3.08 1dx1A17 SER 170 HB3 -0.48 0.25 -0.01 -0.04 3.93 3.65 1dx1A17 ASN 171 H 0.07 0.25 0.19 -0.55 8.53 8.50 1dx1A17 ASN 171 HA 0.06 0.22 0.54 -0.75 4.76 4.82 1dx1A17 ASN 171 HB2 0.08 0.22 0.06 -0.04 2.88 3.19 1dx1A17 ASN 171 HB3 0.11 -0.23 0.16 -0.04 2.79 2.79 1dx1A17 ASN 171 HD21 0.04 0.15 0.12 -0.04 7.03 7.30 1dx1A17 ASN 171 HD22 0.03 0.06 0.07 -0.04 7.74 7.86 1dx1A17 GLN 172 H 0.06 0.27 0.14 -0.55 8.47 8.40 1dx1A17 GLN 172 HA -0.07 0.12 0.01 -0.75 4.36 3.66 1dx1A17 GLN 172 HB2 0.14 0.05 0.11 -0.04 2.15 2.41 1dx1A17 GLN 172 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 1dx1A17 GLN 172 HG2 0.13 0.00 0.12 -0.04 2.40 2.61 1dx1A17 GLN 172 HG3 0.20 0.06 0.03 -0.04 2.39 2.64 1dx1A17 GLN 172 HE21 0.02 -0.03 0.03 -0.04 6.97 6.94 1dx1A17 GLN 172 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1dx1A17 ASN 173 H 0.03 -0.11 -0.26 -0.55 8.53 7.65 1dx1A17 ASN 173 HA -0.03 0.26 0.93 -0.75 4.76 5.16 1dx1A17 ASN 173 HB2 0.00 0.04 -0.05 -0.04 2.88 2.83 1dx1A17 ASN 173 HB3 0.00 -0.01 0.05 -0.04 2.79 2.78 1dx1A17 ASN 173 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 1dx1A17 ASN 173 HD22 -0.03 0.02 0.03 -0.04 7.74 7.73 1dx1A17 ASN 174 H 0.05 -0.01 0.02 -0.55 8.53 8.03 1dx1A17 ASN 174 HA 0.08 0.15 0.53 -0.75 4.76 4.77 1dx1A17 ASN 174 HB2 0.05 0.04 0.11 -0.04 2.88 3.04 1dx1A17 ASN 174 HB3 0.10 0.00 0.10 -0.04 2.79 2.95 1dx1A17 ASN 174 HD21 0.06 0.01 0.04 -0.04 7.03 7.10 1dx1A17 ASN 174 HD22 0.16 0.04 0.02 -0.04 7.74 7.92 1dx1A17 PHE 175 H 0.19 0.35 0.09 -0.55 8.34 8.41 1dx1A17 PHE 175 HA 0.01 0.07 0.53 -0.75 4.62 4.48 1dx1A17 PHE 175 HB2 -0.05 0.10 0.13 -0.04 3.15 3.28 1dx1A17 PHE 175 HB3 -0.09 -0.31 0.27 -0.04 3.06 2.88 1dx1A17 PHE 175 HD2 -0.26 0.05 -0.07 -0.04 7.28 6.96 1dx1A17 PHE 175 HE2 -0.50 0.01 -0.07 -0.04 7.38 6.77 1dx1A17 PHE 175 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 1dx1A17 VAL 176 H -0.19 0.08 -0.63 -0.55 8.24 6.96 1dx1A17 VAL 176 HA -0.68 0.08 0.47 -0.75 4.13 3.25 1dx1A17 VAL 176 HB -0.14 0.09 0.12 -0.04 2.12 2.14 1dx1A17 VAL 176 HG13 -0.15 0.00 0.04 -0.04 0.97 0.82 1dx1A17 VAL 176 HG23 -0.30 -0.00 -0.04 -0.04 0.95 0.57 1dx1A17 HIS 177 H 0.01 0.40 -0.13 -0.55 8.41 8.14 1dx1A17 HIS 177 HA -0.08 0.04 0.61 -0.75 4.63 4.46 1dx1A17 HIS 177 HB2 -0.04 0.00 0.15 -0.04 3.26 3.32 1dx1A17 HIS 177 HB3 -0.03 0.10 0.26 -0.04 3.20 3.49 1dx1A17 HIS 177 HD2 -0.03 -0.01 0.06 -0.04 6.97 6.94 1dx1A17 HIS 177 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 1dx1A17 ASP 178 H -0.02 0.68 0.06 -0.55 8.40 8.56 1dx1A17 ASP 178 HA -0.23 -0.01 0.34 -0.75 4.63 3.98 1dx1A17 ASP 178 HB2 0.06 0.01 0.07 -0.04 2.71 2.80 1dx1A17 ASP 178 HB3 0.06 0.03 0.12 -0.04 2.70 2.87 1dx1A17 CYS 179 H -0.19 0.58 -0.22 -0.55 8.50 8.12 1dx1A17 CYS 179 HA 0.05 0.09 0.64 -0.75 4.58 4.61 1dx1A17 CYS 179 HB2 0.01 0.10 0.12 -0.04 2.97 3.16 1dx1A17 CYS 179 HB3 -0.19 -0.03 0.15 -0.04 2.97 2.86 1dx1A17 VAL 180 H -0.13 0.46 -0.12 -0.55 8.24 7.90 1dx1A17 VAL 180 HA -0.06 0.00 0.51 -0.75 4.13 3.83 1dx1A17 VAL 180 HB -0.04 0.07 0.28 -0.04 2.12 2.38 1dx1A17 VAL 180 HG13 -0.03 -0.02 0.04 -0.04 0.97 0.92 1dx1A17 VAL 180 HG23 -0.08 -0.01 0.05 -0.04 0.95 0.87 1dx1A17 ASN 181 H -0.16 0.75 -0.02 -0.55 8.53 8.54 1dx1A17 ASN 181 HA -0.11 -0.03 0.29 -0.75 4.76 4.15 1dx1A17 ASN 181 HB2 -0.48 0.04 0.08 -0.04 2.88 2.48 1dx1A17 ASN 181 HB3 -0.19 0.14 0.20 -0.04 2.79 2.89 1dx1A17 ASN 181 HD21 -0.13 -0.01 0.00 -0.04 7.03 6.86 1dx1A17 ASN 181 HD22 -0.06 -0.01 -0.04 -0.04 7.74 7.58 1dx1A17 ILE 182 H -0.07 0.49 -0.01 -0.55 8.25 8.10 1dx1A17 ILE 182 HA -0.11 -0.02 0.40 -0.75 4.18 3.69 1dx1A17 ILE 182 HB -0.03 0.20 0.15 -0.04 1.89 2.17 1dx1A17 ILE 182 HG12 -0.28 -0.01 -0.01 -0.04 1.49 1.14 1dx1A17 ILE 182 HG13 -0.13 -0.05 0.01 -0.04 1.21 1.00 1dx1A17 ILE 182 HG23 -0.45 -0.02 -0.13 -0.04 0.93 0.30 1dx1A17 ILE 182 HD13 0.07 0.01 0.03 -0.04 0.88 0.96 1dx1A17 THR 183 H -0.02 0.58 -0.08 -0.55 8.28 8.21 1dx1A17 THR 183 HA -0.04 -0.04 0.37 -0.75 4.39 3.93 1dx1A17 THR 183 HB -0.02 0.14 0.24 -0.04 4.32 4.64 1dx1A17 THR 183 HG23 -0.06 0.01 0.05 -0.04 1.22 1.18 1dx1A17 VAL 184 H -0.07 0.71 -0.04 -0.55 8.24 8.29 1dx1A17 VAL 184 HA -0.09 0.01 0.60 -0.75 4.13 3.90 1dx1A17 VAL 184 HB -0.06 0.14 0.12 -0.04 2.12 2.29 1dx1A17 VAL 184 HG13 -0.08 -0.03 -0.02 -0.04 0.97 0.80 1dx1A17 VAL 184 HG23 -0.05 -0.00 -0.03 -0.04 0.95 0.83 1dx1A17 LYS 185 H -0.07 0.63 -0.06 -0.55 8.42 8.37 1dx1A17 LYS 185 HA -0.04 -0.04 0.22 -0.75 4.32 3.71 1dx1A17 LYS 185 HB2 -0.06 0.13 0.10 -0.04 1.87 2.01 1dx1A17 LYS 185 HB3 -0.08 0.02 0.18 -0.04 1.79 1.87 1dx1A17 LYS 185 HG2 -0.03 -0.03 -0.14 -0.04 1.46 1.22 1dx1A17 LYS 185 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1dx1A17 LYS 185 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.54 1dx1A17 LYS 185 HD3 -0.05 -0.01 -0.08 -0.04 1.68 1.50 1dx1A17 LYS 185 HE2 -0.11 0.00 -0.03 -0.04 2.99 2.82 1dx1A17 LYS 185 HE3 -0.07 -0.01 -0.10 -0.04 2.99 2.77 1dx1A17 GLU 186 H -0.08 0.84 0.06 -0.55 8.60 8.87 1dx1A17 GLU 186 HA -0.01 -0.03 0.42 -0.75 4.29 3.92 1dx1A17 GLU 186 HB2 -0.06 0.20 0.15 -0.04 2.09 2.34 1dx1A17 GLU 186 HB3 -0.08 0.04 0.09 -0.04 1.99 1.99 1dx1A17 GLU 186 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.30 1dx1A17 GLU 186 HG3 0.10 -0.01 0.02 -0.04 2.34 2.40 1dx1A17 HIS 187 H -0.04 0.46 -0.19 -0.55 8.41 8.10 1dx1A17 HIS 187 HA 0.05 -0.09 0.52 -0.75 4.63 4.36 1dx1A17 HIS 187 HB2 -0.14 0.18 0.24 -0.04 3.26 3.50 1dx1A17 HIS 187 HB3 -0.06 -0.02 0.05 -0.04 3.20 3.13 1dx1A17 HIS 187 HD2 0.00 0.01 0.04 -0.04 6.97 6.97 1dx1A17 HIS 187 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1dx1A17 THR 188 H -0.05 0.80 0.07 -0.55 8.28 8.55 1dx1A17 THR 188 HA 0.15 -0.04 0.34 -0.75 4.39 4.09 1dx1A17 THR 188 HB -0.02 0.04 0.00 -0.04 4.32 4.30 1dx1A17 THR 188 HG23 0.10 -0.03 0.06 -0.04 1.22 1.31 1dx1A17 VAL 189 H 0.06 0.39 -0.57 -0.55 8.24 7.56 1dx1A17 VAL 189 HA 0.06 0.09 0.81 -0.75 4.13 4.34 1dx1A17 VAL 189 HB 0.03 0.08 0.21 -0.04 2.12 2.40 1dx1A17 VAL 189 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.90 1dx1A17 VAL 189 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.86 1dx1A17 THR 190 H 0.09 0.56 0.26 -0.55 8.28 8.64 1dx1A17 THR 190 HA 0.06 0.01 0.26 -0.75 4.39 3.96 1dx1A17 THR 190 HB 0.14 0.05 0.23 -0.04 4.32 4.70 1dx1A17 THR 190 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1dx1A17 THR 191 H 0.16 0.38 0.16 -0.55 8.28 8.44 1dx1A17 THR 191 HA 0.03 0.02 0.37 -0.75 4.39 4.06 1dx1A17 THR 191 HB 0.40 0.11 0.07 -0.04 4.32 4.85 1dx1A17 THR 191 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1dx1A17 THR 192 H 0.26 0.38 -0.32 -0.55 8.28 8.05 1dx1A17 THR 192 HA -0.02 0.06 0.24 -0.75 4.39 3.92 1dx1A17 THR 192 HB 0.12 0.23 0.02 -0.04 4.32 4.65 1dx1A17 THR 192 HG23 0.06 -0.02 0.03 -0.04 1.22 1.25 1dx1A17 THR 193 H 0.06 0.43 -0.31 -0.55 8.28 7.91 1dx1A17 THR 193 HA 0.01 0.06 0.53 -0.75 4.39 4.24 1dx1A17 THR 193 HB 0.04 0.19 0.10 -0.04 4.32 4.61 1dx1A17 THR 193 HG23 0.02 -0.00 -0.00 -0.04 1.22 1.20 1dx1A17 LYS 194 H 0.01 0.37 -0.26 -0.55 8.42 7.98 1dx1A17 LYS 194 HA -0.01 0.09 0.78 -0.75 4.32 4.42 1dx1A17 LYS 194 HB2 -0.02 0.12 0.22 -0.04 1.87 2.15 1dx1A17 LYS 194 HB3 -0.04 -0.06 0.14 -0.04 1.79 1.79 1dx1A17 LYS 194 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1dx1A17 LYS 194 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 1dx1A17 LYS 194 HD2 0.01 0.03 -0.22 -0.04 1.69 1.47 1dx1A17 LYS 194 HD3 0.01 -0.00 -0.19 -0.04 1.68 1.46 1dx1A17 LYS 194 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.84 1dx1A17 LYS 194 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.87 1dx1A17 GLY 195 H -0.02 0.36 -0.40 -0.55 8.43 7.82 1dx1A17 GLY 195 HA2 -0.04 0.05 0.74 -0.51 4.01 4.26 1dx1A17 GLY 195 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 1dx1A17 GLU 196 H -0.09 0.25 0.07 -0.55 8.60 8.29 1dx1A17 GLU 196 HA -0.18 0.06 0.46 -0.75 4.29 3.87 1dx1A17 GLU 196 HB2 -0.36 -0.03 -0.28 -0.04 2.09 1.38 1dx1A17 GLU 196 HB3 -0.44 -0.08 0.05 -0.04 1.99 1.47 1dx1A17 GLU 196 HG2 -0.11 0.10 0.01 -0.04 2.34 2.30 1dx1A17 GLU 196 HG3 -0.16 -0.01 -0.03 -0.04 2.34 2.10 1dx1A17 ASN 197 H -0.41 0.19 0.12 -0.55 8.53 7.89 1dx1A17 ASN 197 HA -0.14 0.16 0.79 -0.75 4.76 4.81 1dx1A17 ASN 197 HB2 -0.05 -0.05 -0.06 -0.04 2.88 2.68 1dx1A17 ASN 197 HB3 -0.09 0.17 -0.19 -0.04 2.79 2.65 1dx1A17 ASN 197 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.92 1dx1A17 ASN 197 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.65 1dx1A17 PHE 198 H 0.07 0.28 0.07 -0.55 8.34 8.21 1dx1A17 PHE 198 HA 0.09 0.08 0.95 -0.75 4.62 4.98 1dx1A17 PHE 198 HB2 0.06 0.04 0.15 -0.04 3.15 3.37 1dx1A17 PHE 198 HB3 0.10 -0.04 0.01 -0.04 3.06 3.09 1dx1A17 PHE 198 HD2 0.10 -0.01 -0.07 -0.04 7.28 7.26 1dx1A17 PHE 198 HE2 0.03 0.10 -0.20 -0.04 7.38 7.26 1dx1A17 PHE 198 HZ -0.05 0.08 -0.10 -0.04 7.32 7.21 1dx1A17 THR 199 H 0.20 0.13 0.09 -0.55 8.28 8.16 1dx1A17 THR 199 HA 0.11 0.20 0.55 -0.75 4.39 4.49 1dx1A17 THR 199 HB 0.12 -0.12 0.13 -0.04 4.32 4.41 1dx1A17 THR 199 HG23 0.07 0.05 -0.02 -0.04 1.22 1.29 1dx1A17 GLU 200 H 0.09 0.21 0.15 -0.55 8.60 8.51 1dx1A17 GLU 200 HA 0.09 0.16 0.37 -0.75 4.29 4.15 1dx1A17 GLU 200 HB2 0.06 0.03 0.18 -0.04 2.09 2.33 1dx1A17 GLU 200 HB3 0.07 0.01 0.07 -0.04 1.99 2.09 1dx1A17 GLU 200 HG2 0.05 0.03 -0.01 -0.04 2.34 2.37 1dx1A17 GLU 200 HG3 0.05 0.01 0.06 -0.04 2.34 2.42 1dx1A17 THR 201 H 0.13 0.11 -0.05 -0.55 8.28 7.91 1dx1A17 THR 201 HA 0.12 0.12 0.39 -0.75 4.39 4.27 1dx1A17 THR 201 HB 0.20 -0.03 0.05 -0.04 4.32 4.51 1dx1A17 THR 201 HG23 0.27 0.02 -0.13 -0.04 1.22 1.35 1dx1A17 ASP 202 H 0.22 0.00 -0.53 -0.55 8.40 7.55 1dx1A17 ASP 202 HA 0.32 0.11 0.34 -0.75 4.63 4.64 1dx1A17 ASP 202 HB2 0.33 -0.13 0.17 -0.04 2.71 3.04 1dx1A17 ASP 202 HB3 0.58 0.14 0.07 -0.04 2.70 3.45 1dx1A17 ILE 203 H 0.18 0.61 -0.07 -0.55 8.25 8.41 1dx1A17 ILE 203 HA 0.02 0.03 0.44 -0.75 4.18 3.91 1dx1A17 ILE 203 HB 0.08 0.07 0.13 -0.04 1.89 2.14 1dx1A17 ILE 203 HG12 0.03 -0.03 0.02 -0.04 1.49 1.46 1dx1A17 ILE 203 HG13 0.18 0.07 -0.09 -0.04 1.21 1.33 1dx1A17 ILE 203 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1dx1A17 ILE 203 HD13 0.08 0.00 -0.03 -0.04 0.88 0.90 1dx1A17 LYS 204 H 0.07 0.54 -0.22 -0.55 8.42 8.25 1dx1A17 LYS 204 HA 0.01 -0.01 0.40 -0.75 4.32 3.96 1dx1A17 LYS 204 HB2 0.07 0.06 0.15 -0.04 1.87 2.12 1dx1A17 LYS 204 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 1dx1A17 LYS 204 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 1dx1A17 LYS 204 HG3 0.05 0.13 0.02 -0.04 1.46 1.62 1dx1A17 LYS 204 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 1dx1A17 LYS 204 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1dx1A17 LYS 204 HE2 0.07 -0.08 -0.14 -0.04 2.99 2.80 1dx1A17 LYS 204 HE3 0.08 0.03 -0.02 -0.04 2.99 3.04 1dx1A17 MET 205 H -0.01 0.48 -0.20 -0.55 8.47 8.19 1dx1A17 MET 205 HA -0.08 -0.01 0.55 -0.75 4.52 4.23 1dx1A17 MET 205 HB2 -0.81 0.14 0.23 -0.04 2.15 1.67 1dx1A17 MET 205 HB3 -0.74 -0.01 0.05 -0.04 2.03 1.29 1dx1A17 MET 205 HG2 0.05 0.04 0.07 -0.04 2.63 2.75 1dx1A17 MET 205 HG3 -0.01 -0.08 -0.04 -0.04 2.56 2.39 1dx1A17 MET 205 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.92 1dx1A17 MET 206 H -0.15 0.63 0.06 -0.55 8.47 8.46 1dx1A17 MET 206 HA -0.07 0.04 0.34 -0.75 4.52 4.08 1dx1A17 MET 206 HB2 -0.06 0.05 0.23 -0.04 2.15 2.33 1dx1A17 MET 206 HB3 -0.04 -0.03 0.07 -0.04 2.03 1.99 1dx1A17 MET 206 HG2 0.00 0.02 0.10 -0.04 2.63 2.71 1dx1A17 MET 206 HG3 0.16 -0.03 0.13 -0.04 2.56 2.78 1dx1A17 MET 206 HE3 -0.57 -0.02 -0.01 -0.04 2.10 1.46 1dx1A17 GLU 207 H -0.04 0.71 -0.02 -0.55 8.60 8.70 1dx1A17 GLU 207 HA -0.03 -0.01 0.39 -0.75 4.29 3.88 1dx1A17 GLU 207 HB2 -0.02 0.14 0.17 -0.04 2.09 2.33 1dx1A17 GLU 207 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1dx1A17 GLU 207 HG2 -0.02 0.04 0.06 -0.04 2.34 2.39 1dx1A17 GLU 207 HG3 -0.00 -0.04 -0.04 -0.04 2.34 2.21 1dx1A17 ARG 208 H -0.05 0.46 -0.24 -0.55 8.46 8.07 1dx1A17 ARG 208 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 1dx1A17 ARG 208 HB2 -0.06 0.14 0.19 -0.04 1.90 2.13 1dx1A17 ARG 208 HB3 -0.09 0.05 0.13 -0.04 1.80 1.85 1dx1A17 ARG 208 HG2 -0.06 -0.05 0.09 -0.04 1.67 1.60 1dx1A17 ARG 208 HG3 -0.08 0.00 0.05 -0.04 1.67 1.61 1dx1A17 ARG 208 HD2 -0.14 0.02 -0.01 -0.04 3.22 3.05 1dx1A17 ARG 208 HD3 -0.09 -0.05 -0.00 -0.04 3.22 3.04 1dx1A17 VAL 209 H -0.06 0.74 0.12 -0.55 8.24 8.50 1dx1A17 VAL 209 HA -0.01 -0.00 0.57 -0.75 4.13 3.94 1dx1A17 VAL 209 HB -0.01 0.09 0.13 -0.04 2.12 2.29 1dx1A17 VAL 209 HG13 0.06 0.03 0.02 -0.04 0.97 1.04 1dx1A17 VAL 209 HG23 0.19 -0.01 0.06 -0.04 0.95 1.15 1dx1A17 VAL 210 H -0.02 0.70 -0.07 -0.55 8.24 8.30 1dx1A17 VAL 210 HA -0.01 0.04 0.39 -0.75 4.13 3.80 1dx1A17 VAL 210 HB -0.03 0.13 0.17 -0.04 2.12 2.35 1dx1A17 VAL 210 HG13 -0.03 -0.03 0.00 -0.04 0.97 0.87 1dx1A17 VAL 210 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 1dx1A17 GLU 211 H -0.04 0.55 -0.05 -0.55 8.60 8.51 1dx1A17 GLU 211 HA -0.08 -0.02 0.46 -0.75 4.29 3.89 1dx1A17 GLU 211 HB2 -0.05 0.12 0.21 -0.04 2.09 2.33 1dx1A17 GLU 211 HB3 -0.05 0.12 0.26 -0.04 1.99 2.27 1dx1A17 GLU 211 HG2 -0.06 -0.05 -0.12 -0.04 2.34 2.08 1dx1A17 GLU 211 HG3 -0.06 -0.04 0.06 -0.04 2.34 2.25 1dx1A17 GLN 212 H -0.04 0.67 -0.03 -0.55 8.47 8.53 1dx1A17 GLN 212 HA -0.03 -0.04 0.38 -0.75 4.36 3.92 1dx1A17 GLN 212 HB2 -0.02 0.15 0.17 -0.04 2.15 2.41 1dx1A17 GLN 212 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 1dx1A17 GLN 212 HG2 -0.05 0.15 0.13 -0.04 2.40 2.58 1dx1A17 GLN 212 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.29 1dx1A17 GLN 212 HE21 -0.02 0.00 0.06 -0.04 6.97 6.97 1dx1A17 GLN 212 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1dx1A17 MET 213 H -0.02 0.58 -0.19 -0.55 8.47 8.29 1dx1A17 MET 213 HA -0.01 0.02 0.50 -0.75 4.52 4.28 1dx1A17 MET 213 HB2 -0.01 0.08 0.06 -0.04 2.15 2.24 1dx1A17 MET 213 HB3 -0.01 -0.11 -0.12 -0.04 2.03 1.75 1dx1A17 MET 213 HG2 0.02 0.11 0.05 -0.04 2.63 2.77 1dx1A17 MET 213 HG3 0.03 0.15 0.08 -0.04 2.56 2.77 1dx1A17 MET 213 HE3 0.05 -0.03 -0.39 -0.04 2.10 1.69 1dx1A17 CYS 214 H -0.06 0.69 -0.15 -0.55 8.50 8.44 1dx1A17 CYS 214 HA -0.13 -0.03 0.39 -0.75 4.58 4.05 1dx1A17 CYS 214 HB2 -0.13 0.20 0.33 -0.04 2.97 3.33 1dx1A17 CYS 214 HB3 -0.25 -0.11 0.07 -0.04 2.97 2.64 1dx1A17 ILE 215 H -0.06 0.71 0.07 -0.55 8.25 8.42 1dx1A17 ILE 215 HA 0.09 -0.05 0.29 -0.75 4.18 3.76 1dx1A17 ILE 215 HB 0.01 0.09 0.08 -0.04 1.89 2.03 1dx1A17 ILE 215 HG12 -0.05 -0.05 0.07 -0.04 1.49 1.41 1dx1A17 ILE 215 HG13 -0.07 0.24 0.15 -0.04 1.21 1.49 1dx1A17 ILE 215 HG23 0.08 -0.02 0.05 -0.04 0.93 1.00 1dx1A17 ILE 215 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 1dx1A17 THR 216 H 0.00 0.48 -0.34 -0.55 8.28 7.88 1dx1A17 THR 216 HA 0.02 -0.03 0.54 -0.75 4.39 4.17 1dx1A17 THR 216 HB -0.00 0.20 0.20 -0.04 4.32 4.67 1dx1A17 THR 216 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 1dx1A17 GLN 217 H -0.02 0.60 -0.14 -0.55 8.47 8.36 1dx1A17 GLN 217 HA -0.02 -0.02 0.52 -0.75 4.36 4.09 1dx1A17 GLN 217 HB2 -0.16 0.21 0.24 -0.04 2.15 2.40 1dx1A17 GLN 217 HB3 -0.30 -0.08 -0.00 -0.04 2.02 1.60 1dx1A17 GLN 217 HG2 -0.06 0.01 0.03 -0.04 2.40 2.33 1dx1A17 GLN 217 HG3 -0.19 -0.01 0.00 -0.04 2.39 2.15 1dx1A17 GLN 217 HE21 -0.21 0.03 -0.03 -0.04 6.97 6.71 1dx1A17 GLN 217 HE22 0.17 -0.04 -0.04 -0.04 7.69 7.74 1dx1A17 TYR 218 H 0.18 0.70 0.03 -0.55 8.29 8.65 1dx1A17 TYR 218 HA 0.08 -0.03 0.27 -0.75 4.56 4.14 1dx1A17 TYR 218 HB2 0.41 0.02 0.03 -0.04 3.06 3.48 1dx1A17 TYR 218 HB3 0.14 0.07 0.10 -0.04 2.98 3.25 1dx1A17 TYR 218 HD2 -0.04 0.03 -0.06 -0.04 7.15 7.05 1dx1A17 TYR 218 HE2 -0.22 0.02 -0.06 -0.04 6.85 6.55 1dx1A17 GLN 219 H 0.14 0.69 -0.16 -0.55 8.47 8.60 1dx1A17 GLN 219 HA -0.06 -0.03 0.39 -0.75 4.36 3.91 1dx1A17 GLN 219 HB2 0.04 0.21 0.24 -0.04 2.15 2.59 1dx1A17 GLN 219 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 1dx1A17 GLN 219 HG2 0.02 -0.06 0.05 -0.04 2.40 2.36 1dx1A17 GLN 219 HG3 0.10 0.01 0.08 -0.04 2.39 2.53 1dx1A17 GLN 219 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 1dx1A17 GLN 219 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 1dx1A17 ARG 220 H 0.02 0.55 -0.11 -0.55 8.46 8.36 1dx1A17 ARG 220 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1dx1A17 ARG 220 HB2 0.02 0.16 0.25 -0.04 1.90 2.29 1dx1A17 ARG 220 HB3 0.02 -0.06 0.01 -0.04 1.80 1.73 1dx1A17 ARG 220 HG2 0.01 -0.06 0.06 -0.04 1.67 1.63 1dx1A17 ARG 220 HG3 0.01 0.13 0.13 -0.04 1.67 1.89 1dx1A17 ARG 220 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 1dx1A17 ARG 220 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1dx1A17 GLU 221 H 0.02 0.75 -0.02 -0.55 8.60 8.80 1dx1A17 GLU 221 HA 0.05 0.00 0.37 -0.75 4.29 3.96 1dx1A17 GLU 221 HB2 0.04 0.12 0.13 -0.04 2.09 2.34 1dx1A17 GLU 221 HB3 0.10 -0.15 0.04 -0.04 1.99 1.94 1dx1A17 GLU 221 HG2 0.07 0.07 0.07 -0.04 2.34 2.51 1dx1A17 GLU 221 HG3 0.15 -0.03 -0.12 -0.04 2.34 2.30 1dx1A17 SER 222 H -0.16 0.72 -0.13 -0.55 8.46 8.35 1dx1A17 SER 222 HA -0.03 0.01 0.52 -0.75 4.49 4.23 1dx1A17 SER 222 HB2 -0.74 0.05 0.12 -0.04 3.95 3.34 1dx1A17 SER 222 HB3 -0.34 0.06 0.09 -0.04 3.93 3.70 1dx1A17 GLN 223 H -0.03 0.60 -0.07 -0.55 8.47 8.42 1dx1A17 GLN 223 HA 0.05 0.02 0.52 -0.75 4.36 4.19 1dx1A17 GLN 223 HB2 0.01 0.12 0.15 -0.04 2.15 2.38 1dx1A17 GLN 223 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.94 1dx1A17 GLN 223 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.30 1dx1A17 GLN 223 HG3 -0.01 0.07 -0.11 -0.04 2.39 2.29 1dx1A17 GLN 223 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.84 1dx1A17 GLN 223 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.60 1dx1A17 ALA 224 H 0.03 0.53 -0.13 -0.55 8.40 8.28 1dx1A17 ALA 224 HA 0.02 0.04 0.48 -0.75 4.34 4.12 1dx1A17 ALA 224 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1dx1A17 TYR 225 H 0.14 0.28 -0.31 -0.55 8.29 7.85 1dx1A17 TYR 225 HA -0.00 0.04 0.56 -0.75 4.56 4.41 1dx1A17 TYR 225 HB2 -0.03 0.07 0.13 -0.04 3.06 3.19 1dx1A17 TYR 225 HB3 0.00 0.03 0.19 -0.04 2.98 3.16 1dx1A17 TYR 225 HD2 0.01 -0.05 -0.25 -0.04 7.15 6.82 1dx1A17 TYR 225 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.76 1dx1A17 TYR 226 H 0.28 0.71 0.03 -0.55 8.29 8.77 1dx1A17 TYR 226 HA 0.10 0.01 0.30 -0.75 4.56 4.22 1dx1A17 TYR 226 HB2 0.03 0.01 0.15 -0.04 3.06 3.22 1dx1A17 TYR 226 HB3 0.01 0.03 0.13 -0.04 2.98 3.12 1dx1A17 TYR 226 HD2 0.02 0.01 0.06 -0.04 7.15 7.19 1dx1A17 TYR 226 HE2 0.01 -0.03 0.02 -0.04 6.85 6.81 1dx1A17 GLN 227 H 0.02 0.37 -1.15 -0.55 8.47 7.16 1dx1A17 GLN 227 HA 0.03 0.07 0.02 -0.75 4.36 3.72 1dx1A17 GLN 227 HB2 -0.01 -0.11 0.04 -0.04 2.15 2.03 1dx1A17 GLN 227 HB3 0.01 0.13 0.03 -0.04 2.02 2.14 1dx1A17 GLN 227 HG2 -0.06 0.26 0.02 -0.04 2.40 2.58 1dx1A17 GLN 227 HG3 -0.05 -0.10 0.04 -0.04 2.39 2.24 1dx1A17 GLN 227 HE21 -0.05 -0.03 0.03 -0.04 6.97 6.89 1dx1A17 GLN 227 HE22 -0.04 -0.07 0.03 -0.04 7.69 7.58