============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 4.299 -6.991 -9.234 -99.200 -91.000 HIS 20 0.900 -12.137 12.715 0.083 -99.200 -91.000 PHE 21 1.000 -14.334 5.470 0.655 -99.200 -91.000 TYR 25 0.840 -22.874 2.420 -0.190 -99.200 -91.000 TYR 29 0.840 -19.933 -1.429 4.329 -99.200 -91.000 TYR 30 0.840 -12.463 3.629 5.328 -99.200 -91.000 TYR 35 0.840 -13.176 -5.372 11.448 -99.200 -91.000 TYR 37 0.840 -11.947 -2.520 4.154 -99.200 -91.000 TYR 42 0.840 2.073 -8.111 -1.863 -99.200 -91.000 TYR 43 0.840 6.825 -1.119 -3.069 -99.200 -91.000 HIS 48 0.900 11.883 -3.073 -14.922 -99.200 -91.000 TYR 49 0.840 7.159 -0.089 -13.193 -99.200 -91.000 PHE 55 1.000 6.392 2.651 -8.645 -99.200 -91.000 HIS 57 0.900 -3.980 0.228 -14.187 -99.200 -91.000 HIS 67 0.900 -7.700 -8.877 1.809 -99.200 -91.000 PHE 78 1.000 -12.331 -9.171 0.427 -99.200 -91.000 TYR 98 0.840 5.288 7.991 -6.921 -99.200 -91.000 TYR 105 0.840 15.547 5.776 -8.258 -99.200 -91.000 TYR 106 0.840 12.738 12.616 -7.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA11 VAL 121 HA 0.02 0.03 0.19 -0.75 4.13 3.61 1xyuA11 VAL 121 HB 0.02 -0.00 -0.06 -0.04 2.12 2.04 1xyuA11 VAL 121 HG13 0.02 0.02 0.03 -0.04 0.97 0.99 1xyuA11 VAL 121 HG23 0.03 -0.02 0.03 -0.04 0.95 0.95 1xyuA11 VAL 122 H 0.06 0.23 0.06 -0.55 8.24 8.05 1xyuA11 VAL 122 HA 0.10 0.01 0.30 -0.75 4.13 3.79 1xyuA11 VAL 122 HB 0.03 -0.20 0.11 -0.04 2.12 2.02 1xyuA11 VAL 122 HG13 0.19 0.03 -0.19 -0.04 0.97 0.96 1xyuA11 VAL 122 HG23 0.04 0.01 0.02 -0.04 0.95 0.98 1xyuA11 GLY 123 H 0.04 0.14 -0.08 -0.55 8.43 7.98 1xyuA11 GLY 123 HA2 0.01 0.16 0.27 -0.51 4.01 3.94 1xyuA11 GLY 123 HA3 0.01 0.04 0.31 -0.51 4.01 3.87 1xyuA11 GLY 124 H -0.02 0.47 -0.41 -0.55 8.43 7.92 1xyuA11 GLY 124 HA2 -0.04 0.14 0.44 -0.51 4.01 4.05 1xyuA11 GLY 124 HA3 -0.08 -0.02 0.29 -0.51 4.01 3.69 1xyuA11 LEU 125 H -0.12 0.05 0.06 -0.55 8.37 7.81 1xyuA11 LEU 125 HA -0.10 0.10 0.25 -0.75 4.35 3.84 1xyuA11 LEU 125 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.67 1xyuA11 LEU 125 HB3 0.08 -0.01 -0.03 -0.04 1.64 1.63 1xyuA11 LEU 125 HG -0.41 0.00 -0.03 -0.04 1.64 1.16 1xyuA11 LEU 125 HD13 -0.63 0.02 -0.04 -0.04 0.93 0.24 1xyuA11 LEU 125 HD23 -0.45 0.00 -0.05 -0.04 0.89 0.35 1xyuA11 GLY 126 H 0.01 0.28 0.14 -0.55 8.43 8.32 1xyuA11 GLY 126 HA2 0.02 0.09 0.35 -0.51 4.01 3.96 1xyuA11 GLY 126 HA3 0.02 0.10 0.42 -0.51 4.01 4.04 1xyuA11 GLY 127 H 0.05 0.07 0.08 -0.55 8.43 8.09 1xyuA11 GLY 127 HA2 -0.00 0.03 0.22 -0.51 4.01 3.74 1xyuA11 GLY 127 HA3 -0.00 0.18 0.75 -0.51 4.01 4.42 1xyuA11 TYR 128 H 0.21 -0.07 -0.02 -0.55 8.29 7.85 1xyuA11 TYR 128 HA -0.09 0.18 0.82 -0.75 4.56 4.71 1xyuA11 TYR 128 HB2 -0.08 -0.14 0.03 -0.04 3.06 2.84 1xyuA11 TYR 128 HB3 -0.01 0.07 0.11 -0.04 2.98 3.11 1xyuA11 TYR 128 HD2 -0.03 -0.00 -0.20 -0.04 7.15 6.88 1xyuA11 TYR 128 HE2 -0.02 -0.00 -0.14 -0.04 6.85 6.65 1xyuA11 MET 129 H -0.10 0.72 0.36 -0.55 8.47 8.90 1xyuA11 MET 129 HA -0.04 0.16 0.76 -0.75 4.52 4.64 1xyuA11 MET 129 HB2 -0.23 0.06 0.08 -0.04 2.15 2.02 1xyuA11 MET 129 HB3 -0.17 0.06 -0.13 -0.04 2.03 1.75 1xyuA11 MET 129 HG2 -0.53 0.07 -0.19 -0.04 2.63 1.93 1xyuA11 MET 129 HG3 -1.49 -0.04 -0.33 -0.04 2.56 0.66 1xyuA11 MET 129 HE3 -0.01 0.03 -0.07 -0.04 2.10 2.00 1xyuA11 LEU 130 H -0.10 0.30 0.21 -0.55 8.37 8.24 1xyuA11 LEU 130 HA -0.15 0.16 0.92 -0.75 4.35 4.52 1xyuA11 LEU 130 HB2 -0.06 -0.06 -0.09 -0.04 1.64 1.39 1xyuA11 LEU 130 HB3 -0.04 0.08 0.07 -0.04 1.64 1.71 1xyuA11 LEU 130 HG -0.11 0.08 -0.24 -0.04 1.64 1.33 1xyuA11 LEU 130 HD13 -0.70 0.02 -0.09 -0.04 0.93 0.12 1xyuA11 LEU 130 HD23 -0.07 0.00 -0.08 -0.04 0.89 0.70 1xyuA11 GLY 131 H 0.05 0.16 0.13 -0.55 8.43 8.22 1xyuA11 GLY 131 HA2 0.24 0.13 0.50 -0.51 4.01 4.37 1xyuA11 GLY 131 HA3 0.14 -0.09 0.43 -0.51 4.01 3.98 1xyuA11 SER 132 H 0.03 -0.05 0.19 -0.55 8.46 8.08 1xyuA11 SER 132 HA 0.01 0.20 0.83 -0.75 4.49 4.78 1xyuA11 SER 132 HB2 0.02 0.04 0.11 -0.04 3.95 4.07 1xyuA11 SER 132 HB3 0.01 0.04 0.03 -0.04 3.93 3.98 1xyuA11 ALA 133 H 0.01 -0.16 0.21 -0.55 8.40 7.91 1xyuA11 ALA 133 HA -0.00 0.19 0.50 -0.75 4.34 4.27 1xyuA11 ALA 133 HB3 0.00 0.02 0.16 -0.04 1.41 1.56 1xyuA11 MET 134 H 0.01 0.68 0.36 -0.55 8.47 8.97 1xyuA11 MET 134 HA 0.01 0.10 0.70 -0.75 4.52 4.57 1xyuA11 MET 134 HB2 0.00 -0.01 0.12 -0.04 2.15 2.21 1xyuA11 MET 134 HB3 -0.00 -0.04 -0.14 -0.04 2.03 1.81 1xyuA11 MET 134 HG2 0.01 -0.00 -0.06 -0.04 2.63 2.53 1xyuA11 MET 134 HG3 0.02 0.25 -0.22 -0.04 2.56 2.56 1xyuA11 MET 134 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1xyuA11 SER 135 H 0.01 0.08 0.12 -0.55 8.46 8.13 1xyuA11 SER 135 HA 0.03 0.05 0.46 -0.75 4.49 4.28 1xyuA11 SER 135 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1xyuA11 SER 135 HB3 0.02 0.02 0.00 -0.04 3.93 3.93 1xyuA11 ARG 136 H 0.05 0.08 0.18 -0.55 8.46 8.22 1xyuA11 ARG 136 HA 0.09 0.16 0.41 -0.75 4.34 4.25 1xyuA11 ARG 136 HB2 0.09 -0.04 0.17 -0.04 1.90 2.07 1xyuA11 ARG 136 HB3 0.18 -0.07 0.06 -0.04 1.80 1.93 1xyuA11 ARG 136 HG2 0.08 -0.02 0.13 -0.04 1.67 1.82 1xyuA11 ARG 136 HG3 0.09 -0.02 0.05 -0.04 1.67 1.75 1xyuA11 ARG 136 HD2 0.21 0.08 0.04 -0.04 3.22 3.51 1xyuA11 ARG 136 HD3 0.19 -0.05 0.08 -0.04 3.22 3.41 1xyuA11 PRO 137 HA 0.02 0.12 0.17 -0.51 4.44 4.25 1xyuA11 PRO 137 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.21 1xyuA11 PRO 137 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1xyuA11 PRO 137 HG2 0.03 -0.08 0.06 -0.04 2.03 2.00 1xyuA11 PRO 137 HG3 0.02 0.18 0.13 -0.04 2.03 2.31 1xyuA11 PRO 137 HD2 0.13 0.09 0.21 -0.04 3.68 4.06 1xyuA11 PRO 137 HD3 0.06 0.24 0.19 -0.04 3.65 4.09 1xyuA11 LEU 138 H 0.20 0.04 -0.61 -0.55 8.37 7.45 1xyuA11 LEU 138 HA 0.42 -0.03 0.27 -0.75 4.35 4.25 1xyuA11 LEU 138 HB2 0.08 0.12 -0.22 -0.04 1.64 1.59 1xyuA11 LEU 138 HB3 0.08 0.01 0.09 -0.04 1.64 1.77 1xyuA11 LEU 138 HG 0.09 0.01 -0.01 -0.04 1.64 1.69 1xyuA11 LEU 138 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1xyuA11 LEU 138 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 1xyuA11 ILE 139 H -0.04 0.03 -0.00 -0.55 8.25 7.69 1xyuA11 ILE 139 HA -0.21 0.16 0.13 -0.75 4.18 3.50 1xyuA11 ILE 139 HB -1.38 -0.04 0.06 -0.04 1.89 0.48 1xyuA11 ILE 139 HG12 -0.30 -0.05 -0.12 -0.04 1.49 0.98 1xyuA11 ILE 139 HG13 -0.47 0.01 -0.12 -0.04 1.21 0.59 1xyuA11 ILE 139 HG23 -1.12 -0.03 -0.10 -0.04 0.93 -0.35 1xyuA11 ILE 139 HD13 -0.20 0.03 -0.16 -0.04 0.88 0.51 1xyuA11 HIS 140 H 0.02 0.17 0.12 -0.55 8.41 8.17 1xyuA11 HIS 140 HA -0.05 0.15 0.38 -0.75 4.63 4.36 1xyuA11 HIS 140 HB2 -0.04 0.02 0.14 -0.04 3.26 3.34 1xyuA11 HIS 140 HB3 -0.08 0.09 0.11 -0.04 3.20 3.28 1xyuA11 HIS 140 HD2 -0.27 -0.10 -0.05 -0.04 6.97 6.51 1xyuA11 HIS 140 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 1xyuA11 PHE 141 H -0.29 0.33 -0.47 -0.55 8.34 7.35 1xyuA11 PHE 141 HA -0.21 0.07 0.20 -0.75 4.62 3.93 1xyuA11 PHE 141 HB2 -0.05 -0.00 -0.28 -0.04 3.15 2.78 1xyuA11 PHE 141 HB3 -0.13 -0.12 -0.07 -0.04 3.06 2.69 1xyuA11 PHE 141 HD2 -0.06 0.14 -0.00 -0.04 7.28 7.32 1xyuA11 PHE 141 HE2 -0.57 0.03 0.01 -0.04 7.38 6.81 1xyuA11 PHE 141 HZ -0.32 0.13 0.09 -0.04 7.32 7.19 1xyuA11 GLY 142 H 0.16 0.18 -0.18 -0.55 8.43 8.05 1xyuA11 GLY 142 HA2 0.06 -0.01 0.24 -0.51 4.01 3.78 1xyuA11 GLY 142 HA3 0.01 0.19 0.20 -0.51 4.01 3.91 1xyuA11 ASN 143 H -0.01 -0.13 -0.70 -0.55 8.53 7.15 1xyuA11 ASN 143 HA -0.05 0.25 0.35 -0.75 4.76 4.55 1xyuA11 ASN 143 HB2 -0.24 -0.28 0.12 -0.04 2.88 2.44 1xyuA11 ASN 143 HB3 -0.17 0.03 0.12 -0.04 2.79 2.73 1xyuA11 ASN 143 HD21 -0.19 -0.15 0.01 -0.04 7.03 6.66 1xyuA11 ASN 143 HD22 -0.04 0.08 0.00 -0.04 7.74 7.74 1xyuA11 ASP 144 H -0.30 -0.14 0.14 -0.55 8.40 7.55 1xyuA11 ASP 144 HA 0.01 0.33 0.80 -0.75 4.63 5.02 1xyuA11 ASP 144 HB2 -0.04 -0.10 0.10 -0.04 2.71 2.62 1xyuA11 ASP 144 HB3 0.22 0.05 -0.08 -0.04 2.70 2.85 1xyuA11 TYR 145 H -0.57 -0.16 0.21 -0.55 8.29 7.22 1xyuA11 TYR 145 HA 0.05 0.26 0.77 -0.75 4.56 4.88 1xyuA11 TYR 145 HB2 -0.13 0.03 0.04 -0.04 3.06 2.96 1xyuA11 TYR 145 HB3 -0.05 0.17 0.06 -0.04 2.98 3.12 1xyuA11 TYR 145 HD2 -0.27 0.05 -0.07 -0.04 7.15 6.82 1xyuA11 TYR 145 HE2 -0.16 0.05 0.02 -0.04 6.85 6.73 1xyuA11 GLU 146 H -0.82 0.03 0.17 -0.55 8.60 7.44 1xyuA11 GLU 146 HA -0.04 0.09 0.24 -0.75 4.29 3.82 1xyuA11 GLU 146 HB2 -0.35 -0.05 -0.02 -0.04 2.09 1.63 1xyuA11 GLU 146 HB3 -0.99 0.13 0.08 -0.04 1.99 1.16 1xyuA11 GLU 146 HG2 -0.64 0.14 0.04 -0.04 2.34 1.83 1xyuA11 GLU 146 HG3 -0.74 0.00 0.09 -0.04 2.34 1.66 1xyuA11 ASP 147 H -0.02 -0.08 -0.79 -0.55 8.40 6.95 1xyuA11 ASP 147 HA 0.16 -0.06 0.44 -0.75 4.63 4.42 1xyuA11 ASP 147 HB2 0.03 -0.05 -0.55 -0.04 2.71 2.11 1xyuA11 ASP 147 HB3 0.07 -0.01 -0.28 -0.04 2.70 2.43 1xyuA11 ARG 148 H 0.13 0.17 -0.08 -0.55 8.46 8.13 1xyuA11 ARG 148 HA 0.12 0.16 0.56 -0.75 4.34 4.43 1xyuA11 ARG 148 HB2 0.09 0.05 0.00 -0.04 1.90 1.99 1xyuA11 ARG 148 HB3 0.12 0.01 0.08 -0.04 1.80 1.97 1xyuA11 ARG 148 HG2 0.07 -0.02 -0.23 -0.04 1.67 1.46 1xyuA11 ARG 148 HG3 0.06 0.01 0.02 -0.04 1.67 1.71 1xyuA11 ARG 148 HD2 0.03 0.03 -0.03 -0.04 3.22 3.22 1xyuA11 ARG 148 HD3 0.05 0.01 -0.02 -0.04 3.22 3.23 1xyuA11 TYR 149 H 0.28 0.56 0.11 -0.55 8.29 8.68 1xyuA11 TYR 149 HA 0.10 0.07 0.32 -0.75 4.56 4.31 1xyuA11 TYR 149 HB2 0.17 0.00 0.01 -0.04 3.06 3.20 1xyuA11 TYR 149 HB3 0.18 -0.13 -0.32 -0.04 2.98 2.67 1xyuA11 TYR 149 HD2 0.15 0.03 -0.22 -0.04 7.15 7.07 1xyuA11 TYR 149 HE2 0.12 0.03 -0.10 -0.04 6.85 6.86 1xyuA11 TYR 150 H 0.43 0.16 -0.45 -0.55 8.29 7.87 1xyuA11 TYR 150 HA 0.37 0.03 0.33 -0.75 4.56 4.54 1xyuA11 TYR 150 HB2 0.29 -0.10 0.11 -0.04 3.06 3.32 1xyuA11 TYR 150 HB3 0.34 0.21 0.09 -0.04 2.98 3.58 1xyuA11 TYR 150 HD2 0.36 0.07 -0.02 -0.04 7.15 7.53 1xyuA11 TYR 150 HE2 0.22 0.04 -0.02 -0.04 6.85 7.05 1xyuA11 ARG 151 H 0.14 0.18 -0.25 -0.55 8.46 7.99 1xyuA11 ARG 151 HA -0.34 0.01 0.29 -0.75 4.34 3.54 1xyuA11 ARG 151 HB2 0.02 0.08 0.19 -0.04 1.90 2.15 1xyuA11 ARG 151 HB3 -0.03 -0.00 0.06 -0.04 1.80 1.79 1xyuA11 ARG 151 HG2 0.18 0.08 0.23 -0.04 1.67 2.12 1xyuA11 ARG 151 HG3 0.09 -0.06 0.14 -0.04 1.67 1.81 1xyuA11 ARG 151 HD2 0.04 -0.02 0.03 -0.04 3.22 3.24 1xyuA11 ARG 151 HD3 0.13 -0.03 0.03 -0.04 3.22 3.32 1xyuA11 GLU 152 H -0.01 0.51 -0.17 -0.55 8.60 8.38 1xyuA11 GLU 152 HA -0.09 0.04 0.45 -0.75 4.29 3.94 1xyuA11 GLU 152 HB2 -0.08 0.04 0.10 -0.04 2.09 2.11 1xyuA11 GLU 152 HB3 -0.10 -0.01 -0.02 -0.04 1.99 1.81 1xyuA11 GLU 152 HG2 -0.05 0.00 0.01 -0.04 2.34 2.26 1xyuA11 GLU 152 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 1xyuA11 ASN 153 H -0.06 0.54 -0.07 -0.55 8.53 8.40 1xyuA11 ASN 153 HA 0.10 0.03 0.40 -0.75 4.76 4.54 1xyuA11 ASN 153 HB2 0.00 0.08 0.08 -0.04 2.88 3.01 1xyuA11 ASN 153 HB3 -0.19 -0.07 0.09 -0.04 2.79 2.58 1xyuA11 ASN 153 HD21 -0.58 0.47 0.16 -0.04 7.03 7.04 1xyuA11 ASN 153 HD22 -0.71 -0.08 0.00 -0.04 7.74 6.92 1xyuA11 MET 154 H -0.07 0.46 -0.46 -0.55 8.47 7.85 1xyuA11 MET 154 HA 0.40 -0.03 0.03 -0.75 4.52 4.16 1xyuA11 MET 154 HB2 -0.00 -0.11 0.06 -0.04 2.15 2.06 1xyuA11 MET 154 HB3 -0.67 0.08 -0.03 -0.04 2.03 1.37 1xyuA11 MET 154 HG2 -0.07 0.19 0.05 -0.04 2.63 2.76 1xyuA11 MET 154 HG3 0.02 -0.02 -0.23 -0.04 2.56 2.28 1xyuA11 MET 154 HE3 0.03 -0.02 -0.01 -0.04 2.10 2.06 1xyuA11 TYR 155 H 0.24 0.20 -0.53 -0.55 8.29 7.66 1xyuA11 TYR 155 HA -0.03 0.05 0.49 -0.75 4.56 4.32 1xyuA11 TYR 155 HB2 -0.06 -0.03 0.10 -0.04 3.06 3.04 1xyuA11 TYR 155 HB3 -0.08 0.02 0.09 -0.04 2.98 2.98 1xyuA11 TYR 155 HD2 -0.12 -0.00 -0.05 -0.04 7.15 6.94 1xyuA11 TYR 155 HE2 -0.12 -0.05 -0.02 -0.04 6.85 6.63 1xyuA11 ARG 156 H -0.72 0.55 -0.14 -0.55 8.46 7.60 1xyuA11 ARG 156 HA -0.45 0.13 0.62 -0.75 4.34 3.89 1xyuA11 ARG 156 HB2 -0.47 -0.04 0.17 -0.04 1.90 1.52 1xyuA11 ARG 156 HB3 -1.20 -0.04 0.03 -0.04 1.80 0.55 1xyuA11 ARG 156 HG2 -0.71 0.04 0.14 -0.04 1.67 1.10 1xyuA11 ARG 156 HG3 -0.99 0.04 0.02 -0.04 1.67 0.69 1xyuA11 ARG 156 HD2 -0.33 -0.00 0.04 -0.04 3.22 2.88 1xyuA11 ARG 156 HD3 -0.27 -0.07 0.04 -0.04 3.22 2.88 1xyuA11 TYR 157 H -0.03 0.41 -0.43 -0.55 8.29 7.69 1xyuA11 TYR 157 HA 0.26 0.08 0.73 -0.75 4.56 4.88 1xyuA11 TYR 157 HB2 0.15 0.15 -0.01 -0.04 3.06 3.31 1xyuA11 TYR 157 HB3 0.17 -0.06 0.11 -0.04 2.98 3.16 1xyuA11 TYR 157 HD2 0.31 0.08 -0.01 -0.04 7.15 7.49 1xyuA11 TYR 157 HE2 0.33 -0.08 -0.16 -0.04 6.85 6.91 1xyuA11 PRO 158 HA -0.03 0.06 0.44 -0.51 4.44 4.40 1xyuA11 PRO 158 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1xyuA11 PRO 158 HB3 -0.06 0.02 0.20 -0.04 2.02 2.14 1xyuA11 PRO 158 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 1xyuA11 PRO 158 HG3 -0.22 0.06 0.08 -0.04 2.03 1.91 1xyuA11 PRO 158 HD2 0.16 0.06 0.19 -0.04 3.68 4.06 1xyuA11 PRO 158 HD3 0.16 0.13 0.20 -0.04 3.65 4.10 1xyuA11 ASN 159 H 0.00 0.09 0.20 -0.55 8.53 8.28 1xyuA11 ASN 159 HA 0.05 0.18 0.47 -0.75 4.76 4.71 1xyuA11 ASN 159 HB2 0.03 0.14 0.29 -0.04 2.88 3.30 1xyuA11 ASN 159 HB3 0.05 0.08 0.13 -0.04 2.79 3.01 1xyuA11 ASN 159 HD21 0.00 -0.13 -0.12 -0.04 7.03 6.74 1xyuA11 ASN 159 HD22 0.00 0.04 -0.02 -0.04 7.74 7.73 1xyuA11 GLN 160 H -0.02 0.18 0.15 -0.55 8.47 8.24 1xyuA11 GLN 160 HA -0.02 0.07 0.59 -0.75 4.36 4.24 1xyuA11 GLN 160 HB2 -0.06 -0.01 -0.11 -0.04 2.15 1.92 1xyuA11 GLN 160 HB3 -0.14 0.05 -0.12 -0.04 2.02 1.77 1xyuA11 GLN 160 HG2 -0.02 -0.10 0.14 -0.04 2.40 2.38 1xyuA11 GLN 160 HG3 -0.03 0.14 -0.27 -0.04 2.39 2.19 1xyuA11 GLN 160 HE21 -0.04 0.10 -0.28 -0.04 6.97 6.70 1xyuA11 GLN 160 HE22 -0.05 0.09 -0.36 -0.04 7.69 7.32 1xyuA11 VAL 161 H -0.05 0.22 0.20 -0.55 8.24 8.06 1xyuA11 VAL 161 HA -0.01 0.16 0.73 -0.75 4.13 4.27 1xyuA11 VAL 161 HB 0.08 0.06 0.03 -0.04 2.12 2.24 1xyuA11 VAL 161 HG13 0.02 0.05 -0.27 -0.04 0.97 0.73 1xyuA11 VAL 161 HG23 0.04 -0.01 -0.26 -0.04 0.95 0.68 1xyuA11 TYR 162 H 0.21 0.20 0.19 -0.55 8.29 8.34 1xyuA11 TYR 162 HA 0.12 0.25 0.92 -0.75 4.56 5.10 1xyuA11 TYR 162 HB2 -0.00 -0.04 0.05 -0.04 3.06 3.03 1xyuA11 TYR 162 HB3 0.04 0.04 -0.04 -0.04 2.98 2.98 1xyuA11 TYR 162 HD2 -0.01 0.06 -0.13 -0.04 7.15 7.04 1xyuA11 TYR 162 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.71 1xyuA11 TYR 163 H 0.07 0.59 0.32 -0.55 8.29 8.73 1xyuA11 TYR 163 HA 0.07 0.10 0.68 -0.75 4.56 4.66 1xyuA11 TYR 163 HB2 -0.28 0.00 0.09 -0.04 3.06 2.84 1xyuA11 TYR 163 HB3 0.01 0.05 -0.28 -0.04 2.98 2.72 1xyuA11 TYR 163 HD2 0.00 0.10 -0.29 -0.04 7.15 6.91 1xyuA11 TYR 163 HE2 0.04 -0.06 -0.22 -0.04 6.85 6.57 1xyuA11 ARG 164 H -0.33 0.23 0.17 -0.55 8.46 7.97 1xyuA11 ARG 164 HA -0.34 0.18 0.76 -0.75 4.34 4.18 1xyuA11 ARG 164 HB2 -0.51 -0.07 0.05 -0.04 1.90 1.33 1xyuA11 ARG 164 HB3 -0.45 0.09 0.08 -0.04 1.80 1.48 1xyuA11 ARG 164 HG2 -1.13 -0.08 -0.25 -0.04 1.67 0.16 1xyuA11 ARG 164 HG3 -0.60 -0.03 -0.06 -0.04 1.67 0.94 1xyuA11 ARG 164 HD2 -0.47 0.16 0.24 -0.04 3.22 3.11 1xyuA11 ARG 164 HD3 -1.01 -0.05 -0.14 -0.04 3.22 1.98 1xyuA11 PRO 165 HA 0.19 0.07 0.26 -0.51 4.44 4.45 1xyuA11 PRO 165 HB2 0.07 -0.09 0.03 -0.04 2.28 2.25 1xyuA11 PRO 165 HB3 0.04 0.10 0.08 -0.04 2.02 2.19 1xyuA11 PRO 165 HG2 -0.03 -0.07 0.09 -0.04 2.03 1.99 1xyuA11 PRO 165 HG3 -0.02 0.13 0.07 -0.04 2.03 2.16 1xyuA11 PRO 165 HD2 -0.22 0.14 0.22 -0.04 3.68 3.79 1xyuA11 PRO 165 HD3 -0.16 0.19 0.15 -0.04 3.65 3.78 1xyuA11 VAL 166 H 0.14 0.12 0.15 -0.55 8.24 8.10 1xyuA11 VAL 166 HA -0.01 0.23 0.38 -0.75 4.13 3.98 1xyuA11 VAL 166 HB -0.14 -0.01 0.05 -0.04 2.12 1.98 1xyuA11 VAL 166 HG13 -0.95 0.01 -0.14 -0.04 0.97 -0.14 1xyuA11 VAL 166 HG23 -0.14 -0.02 0.03 -0.04 0.95 0.79 1xyuA11 ASP 167 H 0.09 -0.07 -0.33 -0.55 8.40 7.54 1xyuA11 ASP 167 HA 0.32 0.06 0.34 -0.75 4.63 4.59 1xyuA11 ASP 167 HB2 0.16 -0.01 0.03 -0.04 2.71 2.84 1xyuA11 ASP 167 HB3 0.09 -0.06 -0.03 -0.04 2.70 2.66 1xyuA11 HIS 168 H 0.07 0.24 -0.18 -0.55 8.41 7.99 1xyuA11 HIS 168 HA 0.06 0.10 0.23 -0.75 4.63 4.27 1xyuA11 HIS 168 HB2 0.02 -0.03 -0.01 -0.04 3.26 3.20 1xyuA11 HIS 168 HB3 -0.03 0.04 0.09 -0.04 3.20 3.25 1xyuA11 HIS 168 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 1xyuA11 HIS 168 HE1 0.09 -0.04 -0.06 -0.04 7.75 7.70 1xyuA11 TYR 169 H -0.11 0.38 0.05 -0.55 8.29 8.05 1xyuA11 TYR 169 HA 0.11 0.14 0.29 -0.75 4.56 4.34 1xyuA11 TYR 169 HB2 0.10 -0.07 0.04 -0.04 3.06 3.08 1xyuA11 TYR 169 HB3 0.16 0.11 -0.00 -0.04 2.98 3.20 1xyuA11 TYR 169 HD2 -0.04 -0.02 -0.24 -0.04 7.15 6.81 1xyuA11 TYR 169 HE2 -0.15 -0.05 -0.12 -0.04 6.85 6.49 1xyuA11 SER 170 H 0.16 0.21 0.00 -0.55 8.46 8.29 1xyuA11 SER 170 HA -0.23 0.07 0.76 -0.75 4.49 4.34 1xyuA11 SER 170 HB2 -0.23 -0.07 0.01 -0.04 3.95 3.63 1xyuA11 SER 170 HB3 -0.26 0.19 -0.09 -0.04 3.93 3.73 1xyuA11 ASN 171 H -0.23 0.31 0.08 -0.55 8.53 8.14 1xyuA11 ASN 171 HA -0.12 0.18 0.54 -0.75 4.76 4.61 1xyuA11 ASN 171 HB2 0.13 -0.07 0.04 -0.04 2.88 2.93 1xyuA11 ASN 171 HB3 -0.01 -0.14 -0.00 -0.04 2.79 2.59 1xyuA11 ASN 171 HD21 -0.01 -0.08 0.13 -0.04 7.03 7.04 1xyuA11 ASN 171 HD22 0.02 0.08 0.07 -0.04 7.74 7.87 1xyuA11 GLN 172 H -0.30 0.25 0.11 -0.55 8.47 7.98 1xyuA11 GLN 172 HA -1.23 0.13 0.33 -0.75 4.36 2.84 1xyuA11 GLN 172 HB2 -0.28 0.08 0.11 -0.04 2.15 2.01 1xyuA11 GLN 172 HB3 -0.14 -0.04 0.08 -0.04 2.02 1.87 1xyuA11 GLN 172 HG2 -0.17 0.01 -0.00 -0.04 2.40 2.20 1xyuA11 GLN 172 HG3 0.10 0.07 -0.01 -0.04 2.39 2.51 1xyuA11 GLN 172 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1xyuA11 GLN 172 HE22 0.03 0.04 -0.03 -0.04 7.69 7.68 1xyuA11 ASN 173 H -0.09 0.11 -0.13 -0.55 8.53 7.87 1xyuA11 ASN 173 HA 0.01 0.09 0.33 -0.75 4.76 4.44 1xyuA11 ASN 173 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 1xyuA11 ASN 173 HB3 -0.00 0.00 0.06 -0.04 2.79 2.81 1xyuA11 ASN 173 HD21 0.00 0.03 0.02 -0.04 7.03 7.03 1xyuA11 ASN 173 HD22 0.02 0.04 0.00 -0.04 7.74 7.75 1xyuA11 ASN 174 H 0.08 0.14 -0.24 -0.55 8.53 7.97 1xyuA11 ASN 174 HA 0.06 0.03 0.36 -0.75 4.76 4.46 1xyuA11 ASN 174 HB2 0.41 0.07 0.06 -0.04 2.88 3.38 1xyuA11 ASN 174 HB3 0.08 0.05 0.01 -0.04 2.79 2.89 1xyuA11 ASN 174 HD21 -0.21 0.02 -0.00 -0.04 7.03 6.79 1xyuA11 ASN 174 HD22 -0.16 0.04 -0.02 -0.04 7.74 7.56 1xyuA11 PHE 175 H 0.38 0.44 -0.23 -0.55 8.34 8.38 1xyuA11 PHE 175 HA 0.11 0.02 0.37 -0.75 4.62 4.37 1xyuA11 PHE 175 HB2 -0.29 0.07 0.09 -0.04 3.15 2.98 1xyuA11 PHE 175 HB3 -0.01 0.00 0.12 -0.04 3.06 3.13 1xyuA11 PHE 175 HD2 0.06 -0.05 0.04 -0.04 7.28 7.30 1xyuA11 PHE 175 HE2 -0.16 -0.00 -0.07 -0.04 7.38 7.10 1xyuA11 PHE 175 HZ -0.27 0.15 -0.27 -0.04 7.32 6.89 1xyuA11 VAL 176 H 0.13 0.26 -0.76 -0.55 8.24 7.32 1xyuA11 VAL 176 HA 0.09 0.12 0.86 -0.75 4.13 4.45 1xyuA11 VAL 176 HB 0.06 0.03 0.15 -0.04 2.12 2.32 1xyuA11 VAL 176 HG13 0.04 -0.01 0.01 -0.04 0.97 0.97 1xyuA11 VAL 176 HG23 0.06 0.01 -0.21 -0.04 0.95 0.77 1xyuA11 HIS 177 H 0.16 0.64 0.28 -0.55 8.41 8.93 1xyuA11 HIS 177 HA 0.02 0.02 0.37 -0.75 4.63 4.27 1xyuA11 HIS 177 HB2 0.01 0.00 0.15 -0.04 3.26 3.38 1xyuA11 HIS 177 HB3 0.02 -0.01 0.15 -0.04 3.20 3.31 1xyuA11 HIS 177 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.93 1xyuA11 HIS 177 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1xyuA11 ASP 178 H 0.19 0.49 0.05 -0.55 8.40 8.58 1xyuA11 ASP 178 HA 0.19 0.05 0.46 -0.75 4.63 4.58 1xyuA11 ASP 178 HB2 0.09 -0.05 0.14 -0.04 2.71 2.86 1xyuA11 ASP 178 HB3 0.14 0.08 0.05 -0.04 2.70 2.93 1xyuA11 CYS 179 H 0.11 0.15 -0.35 -0.55 8.50 7.86 1xyuA11 CYS 179 HA 0.13 0.16 0.47 -0.75 4.58 4.59 1xyuA11 CYS 179 HB2 0.10 -0.07 0.08 -0.04 2.97 3.04 1xyuA11 CYS 179 HB3 0.10 0.05 -0.08 -0.04 2.97 3.00 1xyuA11 VAL 180 H 0.05 0.77 -0.03 -0.55 8.24 8.48 1xyuA11 VAL 180 HA 0.02 -0.01 0.52 -0.75 4.13 3.90 1xyuA11 VAL 180 HB -0.04 0.10 0.11 -0.04 2.12 2.25 1xyuA11 VAL 180 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.82 1xyuA11 VAL 180 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1xyuA11 ASN 181 H -0.02 0.56 -0.15 -0.55 8.53 8.37 1xyuA11 ASN 181 HA -0.06 -0.04 0.29 -0.75 4.76 4.19 1xyuA11 ASN 181 HB2 -0.07 0.09 0.18 -0.04 2.88 3.04 1xyuA11 ASN 181 HB3 0.03 0.09 0.21 -0.04 2.79 3.08 1xyuA11 ASN 181 HD21 0.01 0.03 -0.06 -0.04 7.03 6.97 1xyuA11 ASN 181 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 1xyuA11 ILE 182 H -0.01 0.66 -0.18 -0.55 8.25 8.17 1xyuA11 ILE 182 HA -0.15 0.01 0.60 -0.75 4.18 3.89 1xyuA11 ILE 182 HB -0.06 0.18 0.16 -0.04 1.89 2.13 1xyuA11 ILE 182 HG12 -0.11 0.05 0.05 -0.04 1.49 1.44 1xyuA11 ILE 182 HG13 -0.45 -0.03 -0.06 -0.04 1.21 0.63 1xyuA11 ILE 182 HG23 -0.38 -0.03 -0.14 -0.04 0.93 0.34 1xyuA11 ILE 182 HD13 -0.41 -0.02 -0.02 -0.04 0.88 0.39 1xyuA11 THR 183 H 0.03 0.74 0.04 -0.55 8.28 8.54 1xyuA11 THR 183 HA 0.17 -0.01 0.36 -0.75 4.39 4.15 1xyuA11 THR 183 HB 0.06 0.04 0.23 -0.04 4.32 4.60 1xyuA11 THR 183 HG23 0.07 -0.01 0.04 -0.04 1.22 1.28 1xyuA11 VAL 184 H -0.01 0.76 -0.01 -0.55 8.24 8.43 1xyuA11 VAL 184 HA -0.02 0.03 0.52 -0.75 4.13 3.91 1xyuA11 VAL 184 HB -0.05 0.12 0.09 -0.04 2.12 2.23 1xyuA11 VAL 184 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.77 1xyuA11 VAL 184 HG23 -0.03 0.00 0.01 -0.04 0.95 0.90 1xyuA11 LYS 185 H -0.06 0.48 -0.17 -0.55 8.42 8.12 1xyuA11 LYS 185 HA -0.07 -0.06 0.43 -0.75 4.32 3.86 1xyuA11 LYS 185 HB2 -0.07 0.07 0.21 -0.04 1.87 2.04 1xyuA11 LYS 185 HB3 -0.10 0.15 0.28 -0.04 1.79 2.09 1xyuA11 LYS 185 HG2 -0.09 -0.03 -0.29 -0.04 1.46 1.02 1xyuA11 LYS 185 HG3 -0.07 -0.08 0.04 -0.04 1.46 1.32 1xyuA11 LYS 185 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1xyuA11 LYS 185 HD3 -0.08 0.01 0.01 -0.04 1.68 1.58 1xyuA11 LYS 185 HE2 -0.17 0.04 0.06 -0.04 2.99 2.88 1xyuA11 LYS 185 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.72 1xyuA11 GLN 186 H -0.06 0.79 -0.11 -0.55 8.47 8.55 1xyuA11 GLN 186 HA -0.05 -0.04 0.32 -0.75 4.36 3.83 1xyuA11 GLN 186 HB2 -0.04 0.12 0.10 -0.04 2.15 2.29 1xyuA11 GLN 186 HB3 -0.08 -0.05 0.12 -0.04 2.02 1.96 1xyuA11 GLN 186 HG2 -0.24 0.13 0.06 -0.04 2.40 2.31 1xyuA11 GLN 186 HG3 -0.58 -0.07 -0.03 -0.04 2.39 1.67 1xyuA11 GLN 186 HE21 -0.15 0.01 0.01 -0.04 6.97 6.79 1xyuA11 GLN 186 HE22 -0.13 0.02 -0.04 -0.04 7.69 7.50 1xyuA11 HIS 187 H 0.03 0.36 -0.67 -0.55 8.41 7.59 1xyuA11 HIS 187 HA 0.02 0.12 0.81 -0.75 4.63 4.82 1xyuA11 HIS 187 HB2 0.01 0.07 0.07 -0.04 3.26 3.37 1xyuA11 HIS 187 HB3 -0.17 0.04 0.17 -0.04 3.20 3.19 1xyuA11 HIS 187 HD2 0.10 -0.04 0.05 -0.04 6.97 7.03 1xyuA11 HIS 187 HE1 0.18 0.01 -0.05 -0.04 7.75 7.85 1xyuA11 THR 188 H -0.11 0.51 0.22 -0.55 8.28 8.35 1xyuA11 THR 188 HA -0.20 0.03 0.55 -0.75 4.39 4.01 1xyuA11 THR 188 HB -0.10 -0.04 0.07 -0.04 4.32 4.21 1xyuA11 THR 188 HG23 -0.36 0.02 0.02 -0.04 1.22 0.86 1xyuA11 VAL 189 H -0.04 0.86 0.23 -0.55 8.24 8.74 1xyuA11 VAL 189 HA -0.02 0.02 0.35 -0.75 4.13 3.73 1xyuA11 VAL 189 HB -0.05 0.12 0.03 -0.04 2.12 2.18 1xyuA11 VAL 189 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.79 1xyuA11 VAL 189 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1xyuA11 THR 190 H 0.03 0.22 -0.32 -0.55 8.28 7.66 1xyuA11 THR 190 HA 0.03 0.09 0.38 -0.75 4.39 4.12 1xyuA11 THR 190 HB 0.07 0.02 0.02 -0.04 4.32 4.38 1xyuA11 THR 190 HG23 0.04 0.02 0.00 -0.04 1.22 1.23 1xyuA11 THR 191 H 0.06 0.26 -0.36 -0.55 8.28 7.69 1xyuA11 THR 191 HA 0.06 0.09 0.53 -0.75 4.39 4.32 1xyuA11 THR 191 HB 0.14 0.00 0.12 -0.04 4.32 4.54 1xyuA11 THR 191 HG23 0.11 -0.03 -0.06 -0.04 1.22 1.20 1xyuA11 THR 192 H 0.02 0.40 -0.39 -0.55 8.28 7.77 1xyuA11 THR 192 HA 0.02 -0.06 0.51 -0.75 4.39 4.11 1xyuA11 THR 192 HB 0.00 0.07 0.18 -0.04 4.32 4.54 1xyuA11 THR 192 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1xyuA11 THR 193 H 0.02 0.35 -0.30 -0.55 8.28 7.80 1xyuA11 THR 193 HA 0.01 0.02 0.41 -0.75 4.39 4.07 1xyuA11 THR 193 HB 0.02 0.16 0.03 -0.04 4.32 4.49 1xyuA11 THR 193 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 1xyuA11 LYS 194 H 0.02 0.27 -0.76 -0.55 8.42 7.40 1xyuA11 LYS 194 HA 0.01 0.12 0.73 -0.75 4.32 4.43 1xyuA11 LYS 194 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 1xyuA11 LYS 194 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 1xyuA11 LYS 194 HG2 0.02 0.03 -0.30 -0.04 1.46 1.16 1xyuA11 LYS 194 HG3 0.03 0.06 -0.02 -0.04 1.46 1.49 1xyuA11 LYS 194 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1xyuA11 LYS 194 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1xyuA11 LYS 194 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1xyuA11 LYS 194 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1xyuA11 GLY 195 H 0.01 0.33 -0.15 -0.55 8.43 8.08 1xyuA11 GLY 195 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 1xyuA11 GLY 195 HA3 0.01 0.08 0.51 -0.51 4.01 4.09 1xyuA11 GLU 196 H 0.03 0.36 -0.07 -0.55 8.60 8.37 1xyuA11 GLU 196 HA 0.08 0.02 0.13 -0.75 4.29 3.77 1xyuA11 GLU 196 HB2 0.05 0.13 0.04 -0.04 2.09 2.26 1xyuA11 GLU 196 HB3 0.11 -0.26 0.18 -0.04 1.99 1.97 1xyuA11 GLU 196 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.26 1xyuA11 GLU 196 HG3 0.04 0.06 -0.17 -0.04 2.34 2.24 1xyuA11 ASN 197 H 0.14 -0.18 0.19 -0.55 8.53 8.13 1xyuA11 ASN 197 HA -0.02 0.14 0.19 -0.75 4.76 4.31 1xyuA11 ASN 197 HB2 -0.09 0.11 -0.22 -0.04 2.88 2.64 1xyuA11 ASN 197 HB3 -0.30 -0.06 -0.11 -0.04 2.79 2.29 1xyuA11 ASN 197 HD21 -0.08 -0.09 0.21 -0.04 7.03 7.03 1xyuA11 ASN 197 HD22 -0.06 -0.02 0.07 -0.04 7.74 7.69 1xyuA11 PHE 198 H 0.31 -0.11 0.19 -0.55 8.34 8.17 1xyuA11 PHE 198 HA 0.02 0.07 0.61 -0.75 4.62 4.57 1xyuA11 PHE 198 HB2 -0.01 -0.02 0.11 -0.04 3.15 3.19 1xyuA11 PHE 198 HB3 0.02 -0.01 -0.00 -0.04 3.06 3.03 1xyuA11 PHE 198 HD2 0.00 -0.11 -0.01 -0.04 7.28 7.12 1xyuA11 PHE 198 HE2 -0.10 0.09 -0.00 -0.04 7.38 7.33 1xyuA11 PHE 198 HZ -1.21 0.07 -0.02 -0.04 7.32 6.12 1xyuA11 THR 199 H 0.12 0.10 0.23 -0.55 8.28 8.18 1xyuA11 THR 199 HA 0.06 0.24 0.69 -0.75 4.39 4.63 1xyuA11 THR 199 HB 0.02 -0.08 0.17 -0.04 4.32 4.39 1xyuA11 THR 199 HG23 0.03 0.09 0.05 -0.04 1.22 1.35 1xyuA11 GLU 200 H 0.02 0.23 0.16 -0.55 8.60 8.47 1xyuA11 GLU 200 HA 0.03 0.14 0.46 -0.75 4.29 4.16 1xyuA11 GLU 200 HB2 0.00 0.06 0.18 -0.04 2.09 2.29 1xyuA11 GLU 200 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 1xyuA11 GLU 200 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 1xyuA11 GLU 200 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 1xyuA11 THR 201 H -0.01 0.12 -0.08 -0.55 8.28 7.77 1xyuA11 THR 201 HA 0.01 0.07 0.42 -0.75 4.39 4.13 1xyuA11 THR 201 HB -0.07 0.01 0.05 -0.04 4.32 4.27 1xyuA11 THR 201 HG23 -0.30 0.02 -0.10 -0.04 1.22 0.80 1xyuA11 ASP 202 H 0.13 0.06 -0.40 -0.55 8.40 7.64 1xyuA11 ASP 202 HA 0.36 0.09 0.29 -0.75 4.63 4.61 1xyuA11 ASP 202 HB2 0.34 0.05 0.14 -0.04 2.71 3.20 1xyuA11 ASP 202 HB3 0.49 0.13 0.03 -0.04 2.70 3.31 1xyuA11 ILE 203 H 0.14 0.53 -0.13 -0.55 8.25 8.25 1xyuA11 ILE 203 HA 0.02 0.06 0.46 -0.75 4.18 3.96 1xyuA11 ILE 203 HB 0.03 0.06 0.19 -0.04 1.89 2.13 1xyuA11 ILE 203 HG12 0.12 0.04 -0.06 -0.04 1.49 1.55 1xyuA11 ILE 203 HG13 0.03 -0.00 -0.10 -0.04 1.21 1.09 1xyuA11 ILE 203 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1xyuA11 ILE 203 HD13 -0.14 -0.00 -0.00 -0.04 0.88 0.69 1xyuA11 LYS 204 H 0.01 0.67 -0.11 -0.55 8.42 8.44 1xyuA11 LYS 204 HA -0.02 0.02 0.23 -0.75 4.32 3.80 1xyuA11 LYS 204 HB2 -0.04 0.06 0.16 -0.04 1.87 2.00 1xyuA11 LYS 204 HB3 -0.06 -0.04 -0.02 -0.04 1.79 1.63 1xyuA11 LYS 204 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1xyuA11 LYS 204 HG3 -0.01 0.06 0.06 -0.04 1.46 1.54 1xyuA11 LYS 204 HD2 -0.00 -0.06 -0.13 -0.04 1.69 1.45 1xyuA11 LYS 204 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 1xyuA11 LYS 204 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1xyuA11 LYS 204 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xyuA11 ILE 205 H -0.06 0.54 -0.10 -0.55 8.25 8.08 1xyuA11 ILE 205 HA -0.14 -0.01 0.56 -0.75 4.18 3.84 1xyuA11 ILE 205 HB 0.01 0.15 0.11 -0.04 1.89 2.12 1xyuA11 ILE 205 HG12 -1.06 -0.06 0.04 -0.04 1.49 0.37 1xyuA11 ILE 205 HG13 -0.28 0.05 0.07 -0.04 1.21 1.01 1xyuA11 ILE 205 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 1xyuA11 ILE 205 HD13 0.06 -0.04 -0.06 -0.04 0.88 0.80 1xyuA11 MET 206 H -0.11 0.52 -0.21 -0.55 8.47 8.12 1xyuA11 MET 206 HA -0.30 0.03 0.57 -0.75 4.52 4.07 1xyuA11 MET 206 HB2 -0.01 0.03 0.14 -0.04 2.15 2.26 1xyuA11 MET 206 HB3 -0.01 0.14 0.29 -0.04 2.03 2.41 1xyuA11 MET 206 HG2 -0.03 -0.02 -0.14 -0.04 2.63 2.41 1xyuA11 MET 206 HG3 0.02 -0.07 -0.09 -0.04 2.56 2.38 1xyuA11 MET 206 HE3 -0.27 -0.00 0.01 -0.04 2.10 1.79 1xyuA11 GLU 207 H -0.04 0.73 0.03 -0.55 8.60 8.78 1xyuA11 GLU 207 HA -0.02 -0.00 0.35 -0.75 4.29 3.86 1xyuA11 GLU 207 HB2 -0.01 0.14 0.19 -0.04 2.09 2.37 1xyuA11 GLU 207 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 1xyuA11 GLU 207 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 1xyuA11 GLU 207 HG3 -0.04 0.14 0.05 -0.04 2.34 2.46 1xyuA11 ARG 208 H 0.02 0.49 -0.16 -0.55 8.46 8.26 1xyuA11 ARG 208 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 1xyuA11 ARG 208 HB2 0.22 0.16 0.18 -0.04 1.90 2.43 1xyuA11 ARG 208 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.66 1xyuA11 ARG 208 HG2 0.07 -0.03 0.03 -0.04 1.67 1.70 1xyuA11 ARG 208 HG3 0.28 -0.01 0.02 -0.04 1.67 1.92 1xyuA11 ARG 208 HD2 -0.11 -0.02 -0.02 -0.04 3.22 3.03 1xyuA11 ARG 208 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1xyuA11 VAL 209 H -0.03 0.49 -0.19 -0.55 8.24 7.95 1xyuA11 VAL 209 HA -0.05 -0.02 0.62 -0.75 4.13 3.93 1xyuA11 VAL 209 HB -0.05 0.15 0.24 -0.04 2.12 2.42 1xyuA11 VAL 209 HG13 0.10 0.00 -0.08 -0.04 0.97 0.94 1xyuA11 VAL 209 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97 1xyuA11 VAL 210 H -0.01 0.74 0.01 -0.55 8.24 8.44 1xyuA11 VAL 210 HA 0.02 0.02 0.35 -0.75 4.13 3.77 1xyuA11 VAL 210 HB 0.03 -0.08 0.07 -0.04 2.12 2.10 1xyuA11 VAL 210 HG13 0.03 0.04 -0.00 -0.04 0.97 1.00 1xyuA11 VAL 210 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 1xyuA11 GLU 211 H -0.00 0.65 -0.21 -0.55 8.60 8.49 1xyuA11 GLU 211 HA 0.02 -0.03 0.46 -0.75 4.29 3.98 1xyuA11 GLU 211 HB2 -0.00 0.12 0.09 -0.04 2.09 2.25 1xyuA11 GLU 211 HB3 -0.01 0.17 0.20 -0.04 1.99 2.31 1xyuA11 GLU 211 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.19 1xyuA11 GLU 211 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1xyuA11 GLN 212 H -0.02 0.58 -0.03 -0.55 8.47 8.45 1xyuA11 GLN 212 HA -0.01 -0.02 0.39 -0.75 4.36 3.97 1xyuA11 GLN 212 HB2 -0.03 0.13 0.18 -0.04 2.15 2.39 1xyuA11 GLN 212 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.00 1xyuA11 GLN 212 HG2 -0.07 0.17 0.12 -0.04 2.40 2.59 1xyuA11 GLN 212 HG3 -0.09 0.00 0.02 -0.04 2.39 2.28 1xyuA11 GLN 212 HE21 -0.06 0.05 0.03 -0.04 6.97 6.95 1xyuA11 GLN 212 HE22 -0.05 -0.02 -0.00 -0.04 7.69 7.57 1xyuA11 MET 213 H 0.01 0.55 -0.21 -0.55 8.47 8.27 1xyuA11 MET 213 HA 0.00 0.05 0.47 -0.75 4.52 4.28 1xyuA11 MET 213 HB2 0.02 0.06 0.02 -0.04 2.15 2.20 1xyuA11 MET 213 HB3 0.01 -0.10 -0.10 -0.04 2.03 1.80 1xyuA11 MET 213 HG2 0.02 0.01 -0.06 -0.04 2.63 2.55 1xyuA11 MET 213 HG3 0.03 0.17 -0.08 -0.04 2.56 2.64 1xyuA11 MET 213 HE3 0.04 -0.05 -0.38 -0.04 2.10 1.67 1xyuA11 CYS 214 H 0.03 0.76 -0.11 -0.55 8.50 8.63 1xyuA11 CYS 214 HA 0.04 -0.06 0.48 -0.75 4.58 4.28 1xyuA11 CYS 214 HB2 0.05 0.10 0.34 -0.04 2.97 3.42 1xyuA11 CYS 214 HB3 0.09 0.25 0.29 -0.04 2.97 3.55 1xyuA11 ILE 215 H 0.05 0.71 0.00 -0.55 8.25 8.47 1xyuA11 ILE 215 HA 0.19 -0.04 0.39 -0.75 4.18 3.97 1xyuA11 ILE 215 HB 0.03 0.16 0.18 -0.04 1.89 2.21 1xyuA11 ILE 215 HG12 0.07 -0.09 0.01 -0.04 1.49 1.43 1xyuA11 ILE 215 HG13 0.05 0.08 0.08 -0.04 1.21 1.38 1xyuA11 ILE 215 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.86 1xyuA11 ILE 215 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.70 1xyuA11 THR 216 H 0.01 0.47 -0.35 -0.55 8.28 7.87 1xyuA11 THR 216 HA -0.05 -0.00 0.41 -0.75 4.39 3.99 1xyuA11 THR 216 HB -0.02 0.14 0.20 -0.04 4.32 4.60 1xyuA11 THR 216 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 1xyuA11 GLN 217 H -0.03 0.62 -0.08 -0.55 8.47 8.43 1xyuA11 GLN 217 HA -0.13 -0.01 0.40 -0.75 4.36 3.87 1xyuA11 GLN 217 HB2 -0.10 0.10 0.11 -0.04 2.15 2.22 1xyuA11 GLN 217 HB3 -0.19 0.07 0.13 -0.04 2.02 1.99 1xyuA11 GLN 217 HG2 -0.43 0.00 -0.09 -0.04 2.40 1.85 1xyuA11 GLN 217 HG3 -1.07 -0.02 -0.10 -0.04 2.39 1.16 1xyuA11 GLN 217 HE21 -0.09 0.00 0.02 -0.04 6.97 6.85 1xyuA11 GLN 217 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 1xyuA11 TYR 218 H 0.11 0.75 0.04 -0.55 8.29 8.63 1xyuA11 TYR 218 HA 0.00 -0.03 0.49 -0.75 4.56 4.27 1xyuA11 TYR 218 HB2 0.14 -0.01 0.09 -0.04 3.06 3.24 1xyuA11 TYR 218 HB3 -0.02 0.23 0.17 -0.04 2.98 3.32 1xyuA11 TYR 218 HD2 -0.35 0.04 0.01 -0.04 7.15 6.81 1xyuA11 TYR 218 HE2 -0.20 0.01 -0.08 -0.04 6.85 6.54 1xyuA11 GLN 219 H -0.18 0.47 -0.37 -0.55 8.47 7.85 1xyuA11 GLN 219 HA -0.71 -0.04 0.32 -0.75 4.36 3.17 1xyuA11 GLN 219 HB2 -0.18 0.21 0.20 -0.04 2.15 2.33 1xyuA11 GLN 219 HB3 -0.23 -0.05 0.04 -0.04 2.02 1.73 1xyuA11 GLN 219 HG2 -0.51 -0.10 0.02 -0.04 2.40 1.78 1xyuA11 GLN 219 HG3 -0.26 0.19 0.09 -0.04 2.39 2.37 1xyuA11 GLN 219 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1xyuA11 GLN 219 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 1xyuA11 ARG 220 H -0.15 0.44 -0.21 -0.55 8.46 7.99 1xyuA11 ARG 220 HA -0.08 0.02 0.46 -0.75 4.34 3.99 1xyuA11 ARG 220 HB2 -0.09 0.16 0.23 -0.04 1.90 2.16 1xyuA11 ARG 220 HB3 -0.03 -0.04 0.00 -0.04 1.80 1.70 1xyuA11 ARG 220 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 1xyuA11 ARG 220 HG3 -0.06 -0.00 0.05 -0.04 1.67 1.61 1xyuA11 ARG 220 HD2 -0.06 0.15 -0.25 -0.04 3.22 3.01 1xyuA11 ARG 220 HD3 -0.04 -0.07 -0.00 -0.04 3.22 3.07 1xyuA11 GLU 221 H -0.07 0.50 -0.05 -0.55 8.60 8.42 1xyuA11 GLU 221 HA 0.07 0.04 0.45 -0.75 4.29 4.09 1xyuA11 GLU 221 HB2 0.02 0.13 0.18 -0.04 2.09 2.39 1xyuA11 GLU 221 HB3 0.09 -0.12 0.03 -0.04 1.99 1.95 1xyuA11 GLU 221 HG2 0.01 0.18 0.06 -0.04 2.34 2.54 1xyuA11 GLU 221 HG3 0.31 -0.08 0.03 -0.04 2.34 2.57 1xyuA11 SER 222 H -0.18 0.62 -0.08 -0.55 8.46 8.28 1xyuA11 SER 222 HA 0.07 -0.02 0.28 -0.75 4.49 4.07 1xyuA11 SER 222 HB2 -0.48 0.14 0.10 -0.04 3.95 3.66 1xyuA11 SER 222 HB3 -0.41 0.07 0.10 -0.04 3.93 3.64 1xyuA11 GLN 223 H -0.11 0.60 -0.20 -0.55 8.47 8.21 1xyuA11 GLN 223 HA -0.05 -0.07 0.44 -0.75 4.36 3.93 1xyuA11 GLN 223 HB2 -0.10 -0.02 0.15 -0.04 2.15 2.15 1xyuA11 GLN 223 HB3 -0.05 0.25 0.25 -0.04 2.02 2.43 1xyuA11 GLN 223 HG2 -0.01 0.04 -0.13 -0.04 2.40 2.25 1xyuA11 GLN 223 HG3 -0.03 -0.07 0.02 -0.04 2.39 2.27 1xyuA11 GLN 223 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 1xyuA11 GLN 223 HE22 -0.04 -0.02 0.01 -0.04 7.69 7.60 1xyuA11 ALA 224 H 0.04 0.43 -0.09 -0.55 8.40 8.23 1xyuA11 ALA 224 HA 0.05 0.00 0.31 -0.75 4.34 3.95 1xyuA11 ALA 224 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1xyuA11 TYR 225 H 0.23 0.43 -0.33 -0.55 8.29 8.07 1xyuA11 TYR 225 HA 0.03 0.06 0.53 -0.75 4.56 4.43 1xyuA11 TYR 225 HB2 0.06 0.01 -0.06 -0.04 3.06 3.03 1xyuA11 TYR 225 HB3 0.12 0.03 0.01 -0.04 2.98 3.10 1xyuA11 TYR 225 HD2 -0.01 -0.02 -0.19 -0.04 7.15 6.89 1xyuA11 TYR 225 HE2 -0.01 -0.06 -0.13 -0.04 6.85 6.61 1xyuA11 TYR 226 H 0.37 0.58 0.04 -0.55 8.29 8.73 1xyuA11 TYR 226 HA 0.07 0.03 0.54 -0.75 4.56 4.44 1xyuA11 TYR 226 HB2 0.01 0.15 0.23 -0.04 3.06 3.41 1xyuA11 TYR 226 HB3 0.01 -0.14 0.00 -0.04 2.98 2.81 1xyuA11 TYR 226 HD2 0.03 0.05 0.02 -0.04 7.15 7.22 1xyuA11 TYR 226 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.76 1xyuA11 GLN 227 H 0.16 0.52 0.12 -0.55 8.47 8.72 1xyuA11 GLN 227 HA 0.06 -0.08 0.29 -0.75 4.36 3.87 1xyuA11 GLN 227 HB2 0.02 -0.11 0.10 -0.04 2.15 2.12 1xyuA11 GLN 227 HB3 0.04 0.11 0.07 -0.04 2.02 2.20 1xyuA11 GLN 227 HG2 0.02 0.25 -0.35 -0.04 2.40 2.28 1xyuA11 GLN 227 HG3 0.01 0.17 -0.42 -0.04 2.39 2.11 1xyuA11 GLN 227 HE21 -0.01 -0.03 0.15 -0.04 6.97 7.04 1xyuA11 GLN 227 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 1xyuA11 ARG 228 H 0.09 0.06 -0.22 -0.55 8.46 7.84 1xyuA11 ARG 228 HA 0.02 0.21 0.53 -0.75 4.34 4.35 1xyuA11 ARG 228 HB2 0.10 -0.07 0.05 -0.04 1.90 1.93 1xyuA11 ARG 228 HB3 0.04 -0.00 0.15 -0.04 1.80 1.95 1xyuA11 ARG 228 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 1xyuA11 ARG 228 HG3 0.05 0.17 -0.17 -0.04 1.67 1.68 1xyuA11 ARG 228 HD2 0.09 -0.02 -0.02 -0.04 3.22 3.23 1xyuA11 ARG 228 HD3 0.10 -0.05 0.00 -0.04 3.22 3.23 1xyuA11 GLY 229 H 0.01 0.56 -0.39 -0.55 8.43 8.07 1xyuA11 GLY 229 HA2 0.00 0.04 0.25 -0.51 4.01 3.80 1xyuA11 GLY 229 HA3 0.01 0.13 0.22 -0.51 4.01 3.85 1xyuA11 ALA 230 H 0.01 0.07 -0.56 -0.55 8.40 7.38 1xyuA11 ALA 230 HA 0.00 -0.03 0.26 -0.75 4.34 3.82 1xyuA11 ALA 230 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1xyuA11 SER 231 H -0.00 0.35 -0.01 -0.55 8.46 8.25 1xyuA11 SER 231 HA -0.01 0.19 0.41 -0.75 4.49 4.33 1xyuA11 SER 231 HB2 -0.02 0.04 0.03 -0.04 3.95 3.95 1xyuA11 SER 231 HB3 0.00 0.12 -0.16 -0.04 3.93 3.85