============================================================================= 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 3.864 -5.992 -9.540 -99.200 -91.000 HIS 20 0.900 -11.517 12.546 -0.675 -99.200 -91.000 PHE 21 1.000 -14.349 5.422 0.772 -99.200 -91.000 TYR 25 0.840 -23.472 2.657 -0.280 -99.200 -91.000 TYR 29 0.840 -19.030 -1.601 4.313 -99.200 -91.000 TYR 30 0.840 -12.399 4.029 5.190 -99.200 -91.000 TYR 35 0.840 -13.043 -4.910 11.846 -99.200 -91.000 TYR 37 0.840 -11.658 -2.155 3.980 -99.200 -91.000 TYR 42 0.840 2.046 -8.622 -1.921 -99.200 -91.000 TYR 43 0.840 6.784 -1.265 -2.605 -99.200 -91.000 HIS 48 0.900 15.113 -2.588 -14.650 -99.200 -91.000 TYR 49 0.840 6.937 -0.760 -13.244 -99.200 -91.000 PHE 55 1.000 6.490 3.127 -8.456 -99.200 -91.000 HIS 57 0.900 -4.544 0.209 -14.075 -99.200 -91.000 HIS 67 0.900 -6.670 -8.757 1.362 -99.200 -91.000 PHE 78 1.000 -11.691 -8.775 0.827 -99.200 -91.000 TYR 98 0.840 5.844 7.797 -7.211 -99.200 -91.000 TYR 105 0.840 15.426 5.536 -8.404 -99.200 -91.000 TYR 106 0.840 13.209 12.181 -7.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA5 VAL 121 HA -0.00 -0.11 0.22 -0.75 4.13 3.49 1xyuA5 VAL 121 HB -0.01 -0.00 -0.07 -0.04 2.12 1.99 1xyuA5 VAL 121 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 1xyuA5 VAL 121 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.95 1xyuA5 VAL 122 H -0.00 0.15 0.04 -0.55 8.24 7.88 1xyuA5 VAL 122 HA -0.00 0.12 0.37 -0.75 4.13 3.87 1xyuA5 VAL 122 HB -0.06 -0.06 0.17 -0.04 2.12 2.13 1xyuA5 VAL 122 HG13 0.11 0.02 0.05 -0.04 0.97 1.10 1xyuA5 VAL 122 HG23 -0.04 0.07 0.05 -0.04 0.95 0.98 1xyuA5 GLY 123 H -0.02 0.69 0.13 -0.55 8.43 8.69 1xyuA5 GLY 123 HA2 -0.04 0.03 0.13 -0.51 4.01 3.62 1xyuA5 GLY 123 HA3 -0.02 0.08 0.33 -0.51 4.01 3.88 1xyuA5 GLY 124 H -0.06 0.47 0.30 -0.55 8.43 8.60 1xyuA5 GLY 124 HA2 -0.04 0.11 0.48 -0.51 4.01 4.05 1xyuA5 GLY 124 HA3 -0.05 0.01 0.28 -0.51 4.01 3.74 1xyuA5 LEU 125 H -0.11 0.19 0.11 -0.55 8.37 8.01 1xyuA5 LEU 125 HA -0.05 0.05 0.38 -0.75 4.35 3.98 1xyuA5 LEU 125 HB2 -0.16 0.16 0.12 -0.04 1.64 1.72 1xyuA5 LEU 125 HB3 -0.01 -0.10 0.04 -0.04 1.64 1.53 1xyuA5 LEU 125 HG -0.43 0.03 0.03 -0.04 1.64 1.23 1xyuA5 LEU 125 HD13 -0.50 0.01 -0.03 -0.04 0.93 0.37 1xyuA5 LEU 125 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.63 1xyuA5 GLY 126 H -0.08 0.24 -0.16 -0.55 8.43 7.89 1xyuA5 GLY 126 HA2 -0.08 0.02 0.18 -0.51 4.01 3.62 1xyuA5 GLY 126 HA3 -0.08 0.12 -0.02 -0.51 4.01 3.52 1xyuA5 GLY 127 H -0.15 0.60 0.15 -0.55 8.43 8.48 1xyuA5 GLY 127 HA2 -0.30 0.14 0.78 -0.51 4.01 4.12 1xyuA5 GLY 127 HA3 -0.55 -0.03 0.33 -0.51 4.01 3.25 1xyuA5 TYR 128 H -0.38 0.10 -0.12 -0.55 8.29 7.35 1xyuA5 TYR 128 HA -0.26 0.09 -0.43 -0.75 4.56 3.20 1xyuA5 TYR 128 HB2 -0.23 -0.04 -0.01 -0.04 3.06 2.75 1xyuA5 TYR 128 HB3 -0.10 0.01 -0.40 -0.04 2.98 2.45 1xyuA5 TYR 128 HD2 -0.15 0.02 -0.07 -0.04 7.15 6.91 1xyuA5 TYR 128 HE2 -0.13 0.00 -0.04 -0.04 6.85 6.63 1xyuA5 MET 129 H -0.37 0.64 0.32 -0.55 8.47 8.50 1xyuA5 MET 129 HA -0.05 0.04 0.72 -0.75 4.52 4.48 1xyuA5 MET 129 HB2 -0.45 0.03 0.10 -0.04 2.15 1.79 1xyuA5 MET 129 HB3 -0.11 -0.01 0.20 -0.04 2.03 2.07 1xyuA5 MET 129 HG2 -0.12 -0.03 -0.05 -0.04 2.63 2.38 1xyuA5 MET 129 HG3 -0.22 0.15 0.12 -0.04 2.56 2.57 1xyuA5 MET 129 HE3 -0.06 -0.01 0.03 -0.04 2.10 2.02 1xyuA5 LEU 130 H 0.06 0.13 0.20 -0.55 8.37 8.22 1xyuA5 LEU 130 HA 0.16 0.18 0.84 -0.75 4.35 4.78 1xyuA5 LEU 130 HB2 0.19 -0.04 0.06 -0.04 1.64 1.81 1xyuA5 LEU 130 HB3 0.08 0.06 0.08 -0.04 1.64 1.82 1xyuA5 LEU 130 HG -0.00 0.08 0.03 -0.04 1.64 1.70 1xyuA5 LEU 130 HD13 -0.42 0.01 -0.09 -0.04 0.93 0.40 1xyuA5 LEU 130 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1xyuA5 GLY 131 H 0.14 0.07 0.11 -0.55 8.43 8.21 1xyuA5 GLY 131 HA2 0.30 0.19 0.69 -0.51 4.01 4.67 1xyuA5 GLY 131 HA3 0.17 -0.05 0.36 -0.51 4.01 3.97 1xyuA5 SER 132 H 0.06 0.08 0.15 -0.55 8.46 8.21 1xyuA5 SER 132 HA 0.04 0.15 0.64 -0.75 4.49 4.57 1xyuA5 SER 132 HB2 0.02 0.04 0.19 -0.04 3.95 4.16 1xyuA5 SER 132 HB3 0.03 0.04 0.09 -0.04 3.93 4.04 1xyuA5 ALA 133 H 0.02 0.00 0.13 -0.55 8.40 8.01 1xyuA5 ALA 133 HA 0.01 0.06 0.36 -0.75 4.34 4.00 1xyuA5 ALA 133 HB3 0.01 0.03 0.16 -0.04 1.41 1.56 1xyuA5 MET 134 H 0.01 0.76 0.35 -0.55 8.47 9.04 1xyuA5 MET 134 HA 0.01 0.06 0.71 -0.75 4.52 4.55 1xyuA5 MET 134 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1xyuA5 MET 134 HB3 0.01 -0.01 -0.23 -0.04 2.03 1.75 1xyuA5 MET 134 HG2 0.01 -0.02 -0.12 -0.04 2.63 2.46 1xyuA5 MET 134 HG3 0.03 0.24 -0.25 -0.04 2.56 2.54 1xyuA5 MET 134 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.96 1xyuA5 SER 135 H 0.02 0.07 0.12 -0.55 8.46 8.13 1xyuA5 SER 135 HA 0.03 0.06 0.47 -0.75 4.49 4.30 1xyuA5 SER 135 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 1xyuA5 SER 135 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 1xyuA5 ARG 136 H 0.06 0.07 0.16 -0.55 8.46 8.20 1xyuA5 ARG 136 HA 0.12 0.20 0.47 -0.75 4.34 4.38 1xyuA5 ARG 136 HB2 0.08 -0.05 0.13 -0.04 1.90 2.02 1xyuA5 ARG 136 HB3 0.19 -0.09 0.03 -0.04 1.80 1.90 1xyuA5 ARG 136 HG2 0.10 -0.03 0.09 -0.04 1.67 1.79 1xyuA5 ARG 136 HG3 0.10 -0.01 -0.00 -0.04 1.67 1.71 1xyuA5 ARG 136 HD2 0.33 0.05 0.08 -0.04 3.22 3.64 1xyuA5 ARG 136 HD3 0.23 -0.07 0.05 -0.04 3.22 3.39 1xyuA5 PRO 137 HA 0.04 0.13 0.16 -0.51 4.44 4.26 1xyuA5 PRO 137 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 1xyuA5 PRO 137 HB3 0.03 0.04 0.00 -0.04 2.02 2.05 1xyuA5 PRO 137 HG2 0.08 -0.08 -0.01 -0.04 2.03 1.98 1xyuA5 PRO 137 HG3 0.05 0.19 0.11 -0.04 2.03 2.35 1xyuA5 PRO 137 HD2 0.18 0.06 0.18 -0.04 3.68 4.05 1xyuA5 PRO 137 HD3 0.09 0.28 0.18 -0.04 3.65 4.16 1xyuA5 LEU 138 H 0.18 0.08 -0.87 -0.55 8.37 7.21 1xyuA5 LEU 138 HA 0.38 -0.05 0.25 -0.75 4.35 4.17 1xyuA5 LEU 138 HB2 0.07 0.07 -0.12 -0.04 1.64 1.61 1xyuA5 LEU 138 HB3 0.07 0.01 0.08 -0.04 1.64 1.75 1xyuA5 LEU 138 HG 0.06 0.01 -0.01 -0.04 1.64 1.67 1xyuA5 LEU 138 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 1xyuA5 LEU 138 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 1xyuA5 ILE 139 H 0.13 0.03 -0.06 -0.55 8.25 7.81 1xyuA5 ILE 139 HA -0.25 0.16 0.29 -0.75 4.18 3.62 1xyuA5 ILE 139 HB -1.18 -0.07 -0.03 -0.04 1.89 0.57 1xyuA5 ILE 139 HG12 -0.12 -0.05 -0.19 -0.04 1.49 1.09 1xyuA5 ILE 139 HG13 -0.25 -0.01 -0.19 -0.04 1.21 0.72 1xyuA5 ILE 139 HG23 -1.11 -0.02 -0.32 -0.04 0.93 -0.55 1xyuA5 ILE 139 HD13 -0.15 0.02 -0.17 -0.04 0.88 0.54 1xyuA5 HIS 140 H -0.22 0.18 0.09 -0.55 8.41 7.92 1xyuA5 HIS 140 HA -0.12 0.08 0.57 -0.75 4.63 4.41 1xyuA5 HIS 140 HB2 -0.08 0.06 0.06 -0.04 3.26 3.26 1xyuA5 HIS 140 HB3 -0.08 0.05 0.09 -0.04 3.20 3.21 1xyuA5 HIS 140 HD2 -0.05 0.02 0.04 -0.04 6.97 6.93 1xyuA5 HIS 140 HE1 -0.08 -0.02 0.04 -0.04 7.75 7.64 1xyuA5 PHE 141 H -0.12 0.35 -0.07 -0.55 8.34 7.95 1xyuA5 PHE 141 HA -0.07 0.21 0.76 -0.75 4.62 4.77 1xyuA5 PHE 141 HB2 0.00 -0.05 -0.07 -0.04 3.15 2.99 1xyuA5 PHE 141 HB3 -0.08 -0.18 0.05 -0.04 3.06 2.82 1xyuA5 PHE 141 HD2 -0.12 0.06 -0.05 -0.04 7.28 7.14 1xyuA5 PHE 141 HE2 -0.85 0.04 -0.03 -0.04 7.38 6.49 1xyuA5 PHE 141 HZ -0.33 0.12 0.04 -0.04 7.32 7.11 1xyuA5 GLY 142 H 0.21 0.02 0.03 -0.55 8.43 8.15 1xyuA5 GLY 142 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 1xyuA5 GLY 142 HA3 0.04 0.24 0.63 -0.51 4.01 4.41 1xyuA5 ASN 143 H 0.02 -0.20 -0.18 -0.55 8.53 7.62 1xyuA5 ASN 143 HA -0.04 0.30 0.61 -0.75 4.76 4.87 1xyuA5 ASN 143 HB2 -0.22 -0.25 0.18 -0.04 2.88 2.56 1xyuA5 ASN 143 HB3 -0.18 0.07 0.13 -0.04 2.79 2.77 1xyuA5 ASN 143 HD21 -0.08 -0.11 0.02 -0.04 7.03 6.81 1xyuA5 ASN 143 HD22 -0.01 0.13 -0.02 -0.04 7.74 7.79 1xyuA5 ASP 144 H -0.31 -0.12 0.15 -0.55 8.40 7.58 1xyuA5 ASP 144 HA 0.01 0.34 0.86 -0.75 4.63 5.08 1xyuA5 ASP 144 HB2 -0.05 -0.11 0.11 -0.04 2.71 2.62 1xyuA5 ASP 144 HB3 0.18 0.06 -0.06 -0.04 2.70 2.84 1xyuA5 TYR 145 H -0.57 -0.09 0.22 -0.55 8.29 7.29 1xyuA5 TYR 145 HA 0.06 0.30 0.87 -0.75 4.56 5.04 1xyuA5 TYR 145 HB2 -0.01 0.05 0.05 -0.04 3.06 3.10 1xyuA5 TYR 145 HB3 0.01 0.15 0.04 -0.04 2.98 3.14 1xyuA5 TYR 145 HD2 -0.12 0.05 -0.01 -0.04 7.15 7.04 1xyuA5 TYR 145 HE2 -0.10 0.06 0.04 -0.04 6.85 6.81 1xyuA5 GLU 146 H -0.61 0.04 0.19 -0.55 8.60 7.68 1xyuA5 GLU 146 HA -0.03 0.13 0.32 -0.75 4.29 3.95 1xyuA5 GLU 146 HB2 -0.20 -0.18 0.16 -0.04 2.09 1.82 1xyuA5 GLU 146 HB3 -0.60 0.15 0.06 -0.04 1.99 1.55 1xyuA5 GLU 146 HG2 -0.44 0.12 0.06 -0.04 2.34 2.04 1xyuA5 GLU 146 HG3 -0.65 -0.08 0.15 -0.04 2.34 1.72 1xyuA5 ASP 147 H 0.02 -0.03 -0.38 -0.55 8.40 7.46 1xyuA5 ASP 147 HA 0.22 -0.06 0.40 -0.75 4.63 4.43 1xyuA5 ASP 147 HB2 0.07 -0.08 -0.21 -0.04 2.71 2.45 1xyuA5 ASP 147 HB3 0.09 0.08 -0.24 -0.04 2.70 2.59 1xyuA5 ARG 148 H 0.17 0.30 -0.23 -0.55 8.46 8.14 1xyuA5 ARG 148 HA 0.13 0.18 0.74 -0.75 4.34 4.63 1xyuA5 ARG 148 HB2 0.09 0.04 -0.07 -0.04 1.90 1.92 1xyuA5 ARG 148 HB3 0.12 0.04 0.09 -0.04 1.80 2.01 1xyuA5 ARG 148 HG2 0.06 0.04 -0.02 -0.04 1.67 1.71 1xyuA5 ARG 148 HG3 0.07 -0.01 -0.17 -0.04 1.67 1.52 1xyuA5 ARG 148 HD2 0.05 -0.07 0.11 -0.04 3.22 3.27 1xyuA5 ARG 148 HD3 0.05 0.04 0.00 -0.04 3.22 3.27 1xyuA5 TYR 149 H 0.27 0.53 0.16 -0.55 8.29 8.70 1xyuA5 TYR 149 HA 0.10 0.08 0.45 -0.75 4.56 4.43 1xyuA5 TYR 149 HB2 0.14 -0.00 -0.00 -0.04 3.06 3.16 1xyuA5 TYR 149 HB3 0.13 -0.10 -0.12 -0.04 2.98 2.85 1xyuA5 TYR 149 HD2 0.12 0.02 -0.18 -0.04 7.15 7.07 1xyuA5 TYR 149 HE2 0.14 0.04 -0.09 -0.04 6.85 6.90 1xyuA5 TYR 150 H 0.41 0.47 -0.24 -0.55 8.29 8.38 1xyuA5 TYR 150 HA 0.30 0.02 0.29 -0.75 4.56 4.41 1xyuA5 TYR 150 HB2 0.22 -0.08 0.08 -0.04 3.06 3.24 1xyuA5 TYR 150 HB3 0.31 0.11 0.04 -0.04 2.98 3.41 1xyuA5 TYR 150 HD2 0.38 0.03 -0.03 -0.04 7.15 7.48 1xyuA5 TYR 150 HE2 0.22 0.04 -0.02 -0.04 6.85 7.05 1xyuA5 ARG 151 H 0.16 0.15 -0.27 -0.55 8.46 7.95 1xyuA5 ARG 151 HA -0.18 0.02 0.37 -0.75 4.34 3.81 1xyuA5 ARG 151 HB2 0.02 0.08 0.21 -0.04 1.90 2.17 1xyuA5 ARG 151 HB3 -0.02 0.00 0.08 -0.04 1.80 1.82 1xyuA5 ARG 151 HG2 0.15 0.08 0.25 -0.04 1.67 2.11 1xyuA5 ARG 151 HG3 0.08 -0.04 0.17 -0.04 1.67 1.83 1xyuA5 ARG 151 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 1xyuA5 ARG 151 HD3 0.04 -0.04 0.04 -0.04 3.22 3.22 1xyuA5 GLU 152 H -0.02 0.57 -0.09 -0.55 8.60 8.51 1xyuA5 GLU 152 HA -0.11 0.04 0.29 -0.75 4.29 3.76 1xyuA5 GLU 152 HB2 -0.09 0.03 0.13 -0.04 2.09 2.13 1xyuA5 GLU 152 HB3 -0.09 -0.02 0.07 -0.04 1.99 1.90 1xyuA5 GLU 152 HG2 -0.06 0.00 0.01 -0.04 2.34 2.25 1xyuA5 GLU 152 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1xyuA5 ASN 153 H -0.11 0.49 -0.18 -0.55 8.53 8.19 1xyuA5 ASN 153 HA 0.06 0.11 0.54 -0.75 4.76 4.72 1xyuA5 ASN 153 HB2 -0.29 0.06 0.00 -0.04 2.88 2.60 1xyuA5 ASN 153 HB3 -0.31 -0.06 0.05 -0.04 2.79 2.43 1xyuA5 ASN 153 HD21 -0.76 0.42 0.12 -0.04 7.03 6.77 1xyuA5 ASN 153 HD22 -0.58 -0.06 -0.04 -0.04 7.74 7.02 1xyuA5 MET 154 H -0.06 0.61 -0.07 -0.55 8.47 8.40 1xyuA5 MET 154 HA 0.23 -0.03 0.11 -0.75 4.52 4.08 1xyuA5 MET 154 HB2 -0.02 -0.08 0.08 -0.04 2.15 2.10 1xyuA5 MET 154 HB3 -0.61 0.01 0.07 -0.04 2.03 1.47 1xyuA5 MET 154 HG2 -0.26 0.10 0.15 -0.04 2.63 2.57 1xyuA5 MET 154 HG3 -0.06 -0.03 0.03 -0.04 2.56 2.46 1xyuA5 MET 154 HE3 -0.18 -0.02 -0.02 -0.04 2.10 1.85 1xyuA5 TYR 155 H 0.22 0.16 -0.55 -0.55 8.29 7.57 1xyuA5 TYR 155 HA -0.06 0.06 0.51 -0.75 4.56 4.32 1xyuA5 TYR 155 HB2 -0.07 -0.01 0.11 -0.04 3.06 3.05 1xyuA5 TYR 155 HB3 -0.09 -0.00 0.07 -0.04 2.98 2.92 1xyuA5 TYR 155 HD2 -0.13 -0.07 -0.08 -0.04 7.15 6.83 1xyuA5 TYR 155 HE2 -0.12 -0.03 0.03 -0.04 6.85 6.69 1xyuA5 ARG 156 H -0.54 0.58 -0.18 -0.55 8.46 7.77 1xyuA5 ARG 156 HA -0.38 0.16 0.67 -0.75 4.34 4.03 1xyuA5 ARG 156 HB2 -0.47 -0.04 0.15 -0.04 1.90 1.50 1xyuA5 ARG 156 HB3 -1.00 -0.03 0.00 -0.04 1.80 0.73 1xyuA5 ARG 156 HG2 -0.61 -0.00 0.13 -0.04 1.67 1.15 1xyuA5 ARG 156 HG3 -0.89 0.07 -0.02 -0.04 1.67 0.79 1xyuA5 ARG 156 HD2 -0.35 -0.00 0.02 -0.04 3.22 2.85 1xyuA5 ARG 156 HD3 -0.29 -0.09 0.01 -0.04 3.22 2.80 1xyuA5 TYR 157 H -0.06 0.36 -0.37 -0.55 8.29 7.66 1xyuA5 TYR 157 HA 0.27 0.08 0.73 -0.75 4.56 4.88 1xyuA5 TYR 157 HB2 0.16 0.16 0.03 -0.04 3.06 3.37 1xyuA5 TYR 157 HB3 0.19 -0.03 0.10 -0.04 2.98 3.20 1xyuA5 TYR 157 HD2 0.29 0.05 0.02 -0.04 7.15 7.47 1xyuA5 TYR 157 HE2 0.33 -0.07 -0.13 -0.04 6.85 6.94 1xyuA5 PRO 158 HA 0.03 0.08 0.30 -0.51 4.44 4.33 1xyuA5 PRO 158 HB2 -0.02 0.08 0.14 -0.04 2.28 2.43 1xyuA5 PRO 158 HB3 -0.11 0.01 0.10 -0.04 2.02 1.98 1xyuA5 PRO 158 HG2 0.12 0.05 0.05 -0.04 2.03 2.21 1xyuA5 PRO 158 HG3 0.16 -0.01 0.06 -0.04 2.03 2.21 1xyuA5 PRO 158 HD2 0.33 0.05 0.21 -0.04 3.68 4.23 1xyuA5 PRO 158 HD3 0.49 0.12 0.15 -0.04 3.65 4.36 1xyuA5 ASN 159 H -0.01 0.07 0.19 -0.55 8.53 8.23 1xyuA5 ASN 159 HA 0.04 0.28 0.77 -0.75 4.76 5.10 1xyuA5 ASN 159 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 1xyuA5 ASN 159 HB3 0.02 0.07 0.08 -0.04 2.79 2.92 1xyuA5 ASN 159 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1xyuA5 ASN 159 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.65 1xyuA5 GLN 160 H -0.03 0.15 0.07 -0.55 8.47 8.12 1xyuA5 GLN 160 HA -0.01 0.12 0.62 -0.75 4.36 4.33 1xyuA5 GLN 160 HB2 -0.14 0.01 -0.08 -0.04 2.15 1.90 1xyuA5 GLN 160 HB3 -0.04 -0.09 0.08 -0.04 2.02 1.94 1xyuA5 GLN 160 HG2 -0.02 0.12 -0.43 -0.04 2.40 2.03 1xyuA5 GLN 160 HG3 -0.06 -0.07 -0.23 -0.04 2.39 2.00 1xyuA5 GLN 160 HE21 0.02 -0.27 -0.68 -0.04 6.97 6.00 1xyuA5 GLN 160 HE22 0.01 0.34 -0.26 -0.04 7.69 7.74 1xyuA5 VAL 161 H 0.00 0.30 0.18 -0.55 8.24 8.18 1xyuA5 VAL 161 HA -0.04 0.11 0.43 -0.75 4.13 3.87 1xyuA5 VAL 161 HB 0.08 0.03 -0.00 -0.04 2.12 2.19 1xyuA5 VAL 161 HG13 0.03 0.03 -0.19 -0.04 0.97 0.81 1xyuA5 VAL 161 HG23 0.05 -0.01 -0.29 -0.04 0.95 0.66 1xyuA5 TYR 162 H 0.15 0.17 0.11 -0.55 8.29 8.17 1xyuA5 TYR 162 HA 0.13 0.36 0.77 -0.75 4.56 5.05 1xyuA5 TYR 162 HB2 -0.02 -0.07 0.06 -0.04 3.06 3.00 1xyuA5 TYR 162 HB3 0.01 0.01 -0.16 -0.04 2.98 2.81 1xyuA5 TYR 162 HD2 -0.01 0.08 -0.29 -0.04 7.15 6.89 1xyuA5 TYR 162 HE2 -0.01 0.00 -0.11 -0.04 6.85 6.69 1xyuA5 TYR 163 H 0.07 0.75 0.21 -0.55 8.29 8.77 1xyuA5 TYR 163 HA 0.15 0.08 0.81 -0.75 4.56 4.85 1xyuA5 TYR 163 HB2 -0.04 0.03 -0.04 -0.04 3.06 2.97 1xyuA5 TYR 163 HB3 0.08 -0.02 -0.37 -0.04 2.98 2.63 1xyuA5 TYR 163 HD2 0.06 0.15 -0.18 -0.04 7.15 7.14 1xyuA5 TYR 163 HE2 0.08 -0.07 -0.35 -0.04 6.85 6.48 1xyuA5 ARG 164 H -0.23 0.08 0.05 -0.55 8.46 7.81 1xyuA5 ARG 164 HA -0.55 0.11 0.22 -0.75 4.34 3.36 1xyuA5 ARG 164 HB2 -0.75 -0.05 -0.07 -0.04 1.90 0.98 1xyuA5 ARG 164 HB3 -0.72 0.15 -0.08 -0.04 1.80 1.11 1xyuA5 ARG 164 HG2 -1.65 -0.08 -0.10 -0.04 1.67 -0.21 1xyuA5 ARG 164 HG3 -0.93 -0.04 -0.05 -0.04 1.67 0.60 1xyuA5 ARG 164 HD2 -2.07 0.03 -0.08 -0.04 3.22 1.06 1xyuA5 ARG 164 HD3 -0.95 0.03 -0.03 -0.04 3.22 2.23 1xyuA5 PRO 165 HA 0.05 0.10 0.52 -0.51 4.44 4.60 1xyuA5 PRO 165 HB2 0.04 -0.11 0.04 -0.04 2.28 2.22 1xyuA5 PRO 165 HB3 -0.04 0.10 0.14 -0.04 2.02 2.18 1xyuA5 PRO 165 HG2 -0.08 -0.09 0.07 -0.04 2.03 1.89 1xyuA5 PRO 165 HG3 -0.11 0.14 0.11 -0.04 2.03 2.13 1xyuA5 PRO 165 HD2 -0.36 -0.03 0.16 -0.04 3.68 3.41 1xyuA5 PRO 165 HD3 -0.27 0.39 0.22 -0.04 3.65 3.95 1xyuA5 VAL 166 H 0.20 0.16 0.17 -0.55 8.24 8.22 1xyuA5 VAL 166 HA 0.33 0.35 0.49 -0.75 4.13 4.55 1xyuA5 VAL 166 HB -0.01 -0.00 0.08 -0.04 2.12 2.15 1xyuA5 VAL 166 HG13 -0.77 0.02 0.03 -0.04 0.97 0.21 1xyuA5 VAL 166 HG23 0.32 -0.00 0.01 -0.04 0.95 1.24 1xyuA5 ASP 167 H 0.16 0.01 -0.22 -0.55 8.40 7.81 1xyuA5 ASP 167 HA 0.27 0.06 0.32 -0.75 4.63 4.52 1xyuA5 ASP 167 HB2 0.14 -0.01 0.05 -0.04 2.71 2.85 1xyuA5 ASP 167 HB3 0.13 -0.01 -0.06 -0.04 2.70 2.72 1xyuA5 HIS 168 H 0.20 0.22 -0.43 -0.55 8.41 7.86 1xyuA5 HIS 168 HA 0.11 0.17 0.77 -0.75 4.63 4.92 1xyuA5 HIS 168 HB2 0.02 -0.02 -0.04 -0.04 3.26 3.18 1xyuA5 HIS 168 HB3 0.12 -0.04 0.05 -0.04 3.20 3.29 1xyuA5 HIS 168 HD2 0.06 -0.04 0.04 -0.04 6.97 6.99 1xyuA5 HIS 168 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 1xyuA5 TYR 169 H 0.22 0.57 -0.15 -0.55 8.29 8.39 1xyuA5 TYR 169 HA 0.11 0.06 0.78 -0.75 4.56 4.76 1xyuA5 TYR 169 HB2 0.02 0.11 -0.17 -0.04 3.06 2.98 1xyuA5 TYR 169 HB3 0.14 -0.02 -0.10 -0.04 2.98 2.96 1xyuA5 TYR 169 HD2 -0.14 0.09 -0.22 -0.04 7.15 6.85 1xyuA5 TYR 169 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.69 1xyuA5 SER 170 H 0.02 0.18 -0.02 -0.55 8.46 8.10 1xyuA5 SER 170 HA -0.05 0.15 0.88 -0.75 4.49 4.71 1xyuA5 SER 170 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 1xyuA5 SER 170 HB3 -0.14 0.16 -0.12 -0.04 3.93 3.78 1xyuA5 ASN 171 H -0.33 0.44 0.13 -0.55 8.53 8.23 1xyuA5 ASN 171 HA -0.10 0.14 0.20 -0.75 4.76 4.24 1xyuA5 ASN 171 HB2 -0.09 -0.15 0.23 -0.04 2.88 2.83 1xyuA5 ASN 171 HB3 -0.07 0.30 0.29 -0.04 2.79 3.27 1xyuA5 ASN 171 HD21 -0.11 0.18 -0.11 -0.04 7.03 6.95 1xyuA5 ASN 171 HD22 -0.16 -0.01 -0.07 -0.04 7.74 7.46 1xyuA5 GLN 172 H -0.23 0.14 0.16 -0.55 8.47 8.00 1xyuA5 GLN 172 HA -1.18 0.25 0.78 -0.75 4.36 3.46 1xyuA5 GLN 172 HB2 -0.14 0.08 0.05 -0.04 2.15 2.09 1xyuA5 GLN 172 HB3 -0.11 -0.03 0.04 -0.04 2.02 1.88 1xyuA5 GLN 172 HG2 -0.15 -0.01 -0.01 -0.04 2.40 2.19 1xyuA5 GLN 172 HG3 0.09 0.08 -0.01 -0.04 2.39 2.51 1xyuA5 GLN 172 HE21 -0.01 -0.09 -0.36 -0.04 6.97 6.48 1xyuA5 GLN 172 HE22 0.01 0.04 -0.10 -0.04 7.69 7.61 1xyuA5 ASN 173 H -0.10 0.10 0.10 -0.55 8.53 8.09 1xyuA5 ASN 173 HA 0.00 0.11 0.36 -0.75 4.76 4.48 1xyuA5 ASN 173 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.93 1xyuA5 ASN 173 HB3 0.00 0.07 0.04 -0.04 2.79 2.86 1xyuA5 ASN 173 HD21 -0.03 0.04 0.07 -0.04 7.03 7.07 1xyuA5 ASN 173 HD22 -0.02 0.07 0.06 -0.04 7.74 7.81 1xyuA5 ASN 174 H 0.04 0.14 -0.21 -0.55 8.53 7.95 1xyuA5 ASN 174 HA 0.15 0.02 0.46 -0.75 4.76 4.64 1xyuA5 ASN 174 HB2 0.03 0.02 -0.05 -0.04 2.88 2.84 1xyuA5 ASN 174 HB3 0.22 0.07 -0.09 -0.04 2.79 2.94 1xyuA5 ASN 174 HD21 0.17 -0.02 0.02 -0.04 7.03 7.15 1xyuA5 ASN 174 HD22 0.04 0.06 -0.01 -0.04 7.74 7.80 1xyuA5 PHE 175 H 0.33 0.06 -0.55 -0.55 8.34 7.63 1xyuA5 PHE 175 HA 0.14 0.02 0.34 -0.75 4.62 4.37 1xyuA5 PHE 175 HB2 -0.36 0.04 0.14 -0.04 3.15 2.94 1xyuA5 PHE 175 HB3 -0.00 0.03 0.08 -0.04 3.06 3.12 1xyuA5 PHE 175 HD2 0.09 -0.14 -0.05 -0.04 7.28 7.14 1xyuA5 PHE 175 HE2 0.21 -0.09 -0.23 -0.04 7.38 7.23 1xyuA5 PHE 175 HZ 0.16 0.17 -0.07 -0.04 7.32 7.54 1xyuA5 VAL 176 H 0.14 0.20 -0.76 -0.55 8.24 7.27 1xyuA5 VAL 176 HA 0.11 0.16 0.88 -0.75 4.13 4.52 1xyuA5 VAL 176 HB 0.07 0.02 0.15 -0.04 2.12 2.31 1xyuA5 VAL 176 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 1xyuA5 VAL 176 HG23 0.07 0.05 -0.16 -0.04 0.95 0.86 1xyuA5 HIS 177 H 0.18 0.61 0.27 -0.55 8.41 8.92 1xyuA5 HIS 177 HA 0.03 0.03 0.26 -0.75 4.63 4.19 1xyuA5 HIS 177 HB2 0.02 0.01 0.15 -0.04 3.26 3.41 1xyuA5 HIS 177 HB3 0.04 0.01 0.16 -0.04 3.20 3.36 1xyuA5 HIS 177 HD2 0.03 -0.01 -0.05 -0.04 6.97 6.90 1xyuA5 HIS 177 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 1xyuA5 ASP 178 H 0.11 0.36 0.06 -0.55 8.40 8.39 1xyuA5 ASP 178 HA -0.15 0.04 0.51 -0.75 4.63 4.29 1xyuA5 ASP 178 HB2 0.21 0.17 0.05 -0.04 2.71 3.10 1xyuA5 ASP 178 HB3 0.17 -0.01 0.01 -0.04 2.70 2.82 1xyuA5 CYS 179 H 0.07 0.17 -0.55 -0.55 8.50 7.65 1xyuA5 CYS 179 HA 0.04 0.13 0.43 -0.75 4.58 4.43 1xyuA5 CYS 179 HB2 0.12 -0.07 0.01 -0.04 2.97 2.99 1xyuA5 CYS 179 HB3 0.10 0.09 -0.03 -0.04 2.97 3.09 1xyuA5 VAL 180 H 0.04 0.79 0.05 -0.55 8.24 8.57 1xyuA5 VAL 180 HA 0.02 0.00 0.50 -0.75 4.13 3.90 1xyuA5 VAL 180 HB 0.03 0.03 0.08 -0.04 2.12 2.23 1xyuA5 VAL 180 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1xyuA5 VAL 180 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 1xyuA5 ASN 181 H -0.09 0.48 -0.18 -0.55 8.53 8.20 1xyuA5 ASN 181 HA -0.09 -0.04 0.31 -0.75 4.76 4.18 1xyuA5 ASN 181 HB2 -0.27 0.05 0.17 -0.04 2.88 2.79 1xyuA5 ASN 181 HB3 -0.21 0.10 0.23 -0.04 2.79 2.87 1xyuA5 ASN 181 HD21 -0.21 -0.01 0.01 -0.04 7.03 6.79 1xyuA5 ASN 181 HD22 -0.11 -0.02 -0.02 -0.04 7.74 7.55 1xyuA5 ILE 182 H -0.18 0.67 -0.11 -0.55 8.25 8.08 1xyuA5 ILE 182 HA -0.21 -0.03 0.49 -0.75 4.18 3.68 1xyuA5 ILE 182 HB -0.33 0.18 0.23 -0.04 1.89 1.93 1xyuA5 ILE 182 HG12 -0.51 0.09 0.12 -0.04 1.49 1.15 1xyuA5 ILE 182 HG13 -1.92 -0.06 0.01 -0.04 1.21 -0.80 1xyuA5 ILE 182 HG23 -0.38 -0.04 -0.12 -0.04 0.93 0.36 1xyuA5 ILE 182 HD13 -0.45 -0.02 0.02 -0.04 0.88 0.39 1xyuA5 THR 183 H -0.02 0.79 0.02 -0.55 8.28 8.53 1xyuA5 THR 183 HA 0.18 -0.03 0.34 -0.75 4.39 4.12 1xyuA5 THR 183 HB 0.04 0.07 0.24 -0.04 4.32 4.62 1xyuA5 THR 183 HG23 0.03 -0.00 0.03 -0.04 1.22 1.24 1xyuA5 VAL 184 H -0.01 0.79 -0.02 -0.55 8.24 8.45 1xyuA5 VAL 184 HA -0.06 0.00 0.48 -0.75 4.13 3.80 1xyuA5 VAL 184 HB -0.05 0.11 0.11 -0.04 2.12 2.25 1xyuA5 VAL 184 HG13 -0.12 -0.03 -0.05 -0.04 0.97 0.74 1xyuA5 VAL 184 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90 1xyuA5 LYS 185 H -0.06 0.63 -0.04 -0.55 8.42 8.41 1xyuA5 LYS 185 HA -0.06 -0.06 0.38 -0.75 4.32 3.83 1xyuA5 LYS 185 HB2 -0.08 0.12 0.19 -0.04 1.87 2.07 1xyuA5 LYS 185 HB3 -0.08 0.06 0.20 -0.04 1.79 1.93 1xyuA5 LYS 185 HG2 -0.05 -0.06 -0.05 -0.04 1.46 1.26 1xyuA5 LYS 185 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.37 1xyuA5 LYS 185 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.56 1xyuA5 LYS 185 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.56 1xyuA5 LYS 185 HE2 -0.10 0.04 -0.04 -0.04 2.99 2.85 1xyuA5 LYS 185 HE3 -0.06 -0.03 -0.08 -0.04 2.99 2.78 1xyuA5 GLN 186 H -0.01 0.87 0.03 -0.55 8.47 8.81 1xyuA5 GLN 186 HA 0.00 -0.03 0.44 -0.75 4.36 4.02 1xyuA5 GLN 186 HB2 0.07 0.22 0.11 -0.04 2.15 2.50 1xyuA5 GLN 186 HB3 0.23 -0.01 -0.06 -0.04 2.02 2.14 1xyuA5 GLN 186 HG2 -0.09 -0.04 0.04 -0.04 2.40 2.27 1xyuA5 GLN 186 HG3 -0.24 -0.01 0.01 -0.04 2.39 2.11 1xyuA5 GLN 186 HE21 0.04 -0.04 0.08 -0.04 6.97 7.02 1xyuA5 GLN 186 HE22 0.06 0.02 -0.02 -0.04 7.69 7.70 1xyuA5 HIS 187 H 0.12 0.55 -0.24 -0.55 8.41 8.29 1xyuA5 HIS 187 HA 0.03 0.04 0.52 -0.75 4.63 4.46 1xyuA5 HIS 187 HB2 -0.02 0.06 0.14 -0.04 3.26 3.40 1xyuA5 HIS 187 HB3 -0.14 0.04 0.19 -0.04 3.20 3.25 1xyuA5 HIS 187 HD2 0.02 -0.02 0.00 -0.04 6.97 6.92 1xyuA5 HIS 187 HE1 0.24 0.03 -0.09 -0.04 7.75 7.88 1xyuA5 THR 188 H -0.08 0.71 0.02 -0.55 8.28 8.37 1xyuA5 THR 188 HA -0.16 -0.01 0.43 -0.75 4.39 3.90 1xyuA5 THR 188 HB -0.09 -0.07 0.07 -0.04 4.32 4.20 1xyuA5 THR 188 HG23 -0.42 -0.01 0.03 -0.04 1.22 0.78 1xyuA5 VAL 189 H -0.01 0.79 0.02 -0.55 8.24 8.50 1xyuA5 VAL 189 HA 0.01 -0.04 0.46 -0.75 4.13 3.81 1xyuA5 VAL 189 HB 0.01 0.13 0.19 -0.04 2.12 2.40 1xyuA5 VAL 189 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1xyuA5 VAL 189 HG23 -0.02 0.00 0.03 -0.04 0.95 0.92 1xyuA5 THR 190 H 0.08 0.61 -0.16 -0.55 8.28 8.25 1xyuA5 THR 190 HA 0.07 -0.03 0.45 -0.75 4.39 4.13 1xyuA5 THR 190 HB 0.14 0.17 0.31 -0.04 4.32 4.89 1xyuA5 THR 190 HG23 0.14 -0.01 -0.02 -0.04 1.22 1.28 1xyuA5 THR 191 H 0.09 0.33 -0.66 -0.55 8.28 7.49 1xyuA5 THR 191 HA 0.12 0.14 0.74 -0.75 4.39 4.63 1xyuA5 THR 191 HB 0.14 0.00 0.10 -0.04 4.32 4.52 1xyuA5 THR 191 HG23 0.21 -0.04 -0.06 -0.04 1.22 1.28 1xyuA5 THR 192 H 0.05 0.50 0.05 -0.55 8.28 8.33 1xyuA5 THR 192 HA 0.04 -0.06 0.34 -0.75 4.39 3.95 1xyuA5 THR 192 HB 0.02 0.08 0.15 -0.04 4.32 4.53 1xyuA5 THR 192 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1xyuA5 THR 193 H 0.03 0.32 -0.08 -0.55 8.28 8.01 1xyuA5 THR 193 HA 0.02 0.04 0.50 -0.75 4.39 4.20 1xyuA5 THR 193 HB 0.03 0.09 -0.05 -0.04 4.32 4.36 1xyuA5 THR 193 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1xyuA5 LYS 194 H 0.04 0.22 -0.84 -0.55 8.42 7.29 1xyuA5 LYS 194 HA 0.02 0.11 0.70 -0.75 4.32 4.40 1xyuA5 LYS 194 HB2 0.05 0.08 0.07 -0.04 1.87 2.04 1xyuA5 LYS 194 HB3 0.03 -0.01 0.16 -0.04 1.79 1.92 1xyuA5 LYS 194 HG2 0.03 0.02 -0.28 -0.04 1.46 1.19 1xyuA5 LYS 194 HG3 0.04 0.06 -0.08 -0.04 1.46 1.44 1xyuA5 LYS 194 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1xyuA5 LYS 194 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 1xyuA5 LYS 194 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 1xyuA5 LYS 194 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1xyuA5 GLY 195 H 0.03 0.39 -0.27 -0.55 8.43 8.03 1xyuA5 GLY 195 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1xyuA5 GLY 195 HA3 0.02 0.02 0.31 -0.51 4.01 3.84 1xyuA5 GLU 196 H 0.05 0.30 -0.24 -0.55 8.60 8.17 1xyuA5 GLU 196 HA 0.10 -0.03 0.15 -0.75 4.29 3.76 1xyuA5 GLU 196 HB2 0.05 0.18 0.03 -0.04 2.09 2.30 1xyuA5 GLU 196 HB3 0.10 -0.22 0.16 -0.04 1.99 1.99 1xyuA5 GLU 196 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.24 1xyuA5 GLU 196 HG3 0.06 0.03 -0.13 -0.04 2.34 2.26 1xyuA5 ASN 197 H 0.12 -0.16 0.23 -0.55 8.53 8.16 1xyuA5 ASN 197 HA -0.03 0.11 0.36 -0.75 4.76 4.44 1xyuA5 ASN 197 HB2 -0.06 0.25 0.04 -0.04 2.88 3.07 1xyuA5 ASN 197 HB3 -0.18 -0.08 -0.09 -0.04 2.79 2.40 1xyuA5 ASN 197 HD21 -0.55 -0.01 -0.18 -0.04 7.03 6.24 1xyuA5 ASN 197 HD22 -0.28 -0.03 -0.05 -0.04 7.74 7.34 1xyuA5 PHE 198 H 0.23 -0.09 0.20 -0.55 8.34 8.12 1xyuA5 PHE 198 HA 0.02 0.11 0.55 -0.75 4.62 4.55 1xyuA5 PHE 198 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.15 1xyuA5 PHE 198 HB3 -0.00 -0.05 0.05 -0.04 3.06 3.01 1xyuA5 PHE 198 HD2 -0.01 -0.10 -0.02 -0.04 7.28 7.11 1xyuA5 PHE 198 HE2 -0.04 0.07 -0.04 -0.04 7.38 7.32 1xyuA5 PHE 198 HZ -0.39 0.09 -0.03 -0.04 7.32 6.94 1xyuA5 THR 199 H 0.18 0.14 0.25 -0.55 8.28 8.30 1xyuA5 THR 199 HA 0.06 0.24 0.72 -0.75 4.39 4.65 1xyuA5 THR 199 HB 0.01 -0.05 0.13 -0.04 4.32 4.38 1xyuA5 THR 199 HG23 0.01 0.11 -0.15 -0.04 1.22 1.15 1xyuA5 GLU 200 H 0.02 0.29 0.14 -0.55 8.60 8.50 1xyuA5 GLU 200 HA 0.02 0.11 0.28 -0.75 4.29 3.95 1xyuA5 GLU 200 HB2 -0.01 0.05 0.20 -0.04 2.09 2.29 1xyuA5 GLU 200 HB3 -0.01 0.02 0.04 -0.04 1.99 2.01 1xyuA5 GLU 200 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 1xyuA5 GLU 200 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1xyuA5 THR 201 H -0.04 0.16 -0.07 -0.55 8.28 7.78 1xyuA5 THR 201 HA -0.04 0.09 0.45 -0.75 4.39 4.14 1xyuA5 THR 201 HB -0.22 0.04 0.05 -0.04 4.32 4.15 1xyuA5 THR 201 HG23 -0.15 0.01 -0.03 -0.04 1.22 1.01 1xyuA5 ASP 202 H 0.06 0.14 -0.31 -0.55 8.40 7.74 1xyuA5 ASP 202 HA 0.31 0.07 0.34 -0.75 4.63 4.60 1xyuA5 ASP 202 HB2 0.22 -0.03 0.13 -0.04 2.71 2.98 1xyuA5 ASP 202 HB3 0.28 -0.09 0.20 -0.04 2.70 3.05 1xyuA5 ILE 203 H 0.14 0.54 -0.06 -0.55 8.25 8.32 1xyuA5 ILE 203 HA 0.04 0.07 0.50 -0.75 4.18 4.04 1xyuA5 ILE 203 HB 0.03 0.14 0.15 -0.04 1.89 2.17 1xyuA5 ILE 203 HG12 0.17 -0.03 -0.03 -0.04 1.49 1.56 1xyuA5 ILE 203 HG13 0.04 -0.02 -0.14 -0.04 1.21 1.06 1xyuA5 ILE 203 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.78 1xyuA5 ILE 203 HD13 -0.15 0.01 -0.01 -0.04 0.88 0.69 1xyuA5 LYS 204 H 0.01 0.52 -0.09 -0.55 8.42 8.30 1xyuA5 LYS 204 HA -0.01 0.03 0.27 -0.75 4.32 3.86 1xyuA5 LYS 204 HB2 -0.03 0.05 0.16 -0.04 1.87 2.00 1xyuA5 LYS 204 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 1xyuA5 LYS 204 HG2 0.00 -0.02 0.03 -0.04 1.46 1.44 1xyuA5 LYS 204 HG3 -0.00 0.08 0.06 -0.04 1.46 1.56 1xyuA5 LYS 204 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1xyuA5 LYS 204 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1xyuA5 LYS 204 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1xyuA5 LYS 204 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1xyuA5 ILE 205 H -0.07 0.52 -0.16 -0.55 8.25 7.99 1xyuA5 ILE 205 HA -0.14 0.01 0.66 -0.75 4.18 3.95 1xyuA5 ILE 205 HB -0.03 0.11 0.14 -0.04 1.89 2.06 1xyuA5 ILE 205 HG12 -1.19 -0.05 0.04 -0.04 1.49 0.25 1xyuA5 ILE 205 HG13 -0.32 0.09 0.06 -0.04 1.21 0.99 1xyuA5 ILE 205 HG23 -0.11 0.00 -0.11 -0.04 0.93 0.67 1xyuA5 ILE 205 HD13 -0.13 -0.04 -0.04 -0.04 0.88 0.63 1xyuA5 MET 206 H -0.14 0.61 -0.08 -0.55 8.47 8.31 1xyuA5 MET 206 HA -0.33 0.03 0.50 -0.75 4.52 3.96 1xyuA5 MET 206 HB2 0.06 0.03 0.15 -0.04 2.15 2.34 1xyuA5 MET 206 HB3 -0.00 0.12 0.30 -0.04 2.03 2.41 1xyuA5 MET 206 HG2 -0.04 -0.01 -0.15 -0.04 2.63 2.39 1xyuA5 MET 206 HG3 0.02 -0.07 -0.10 -0.04 2.56 2.37 1xyuA5 MET 206 HE3 -0.46 -0.01 0.03 -0.04 2.10 1.62 1xyuA5 GLU 207 H -0.03 0.72 0.00 -0.55 8.60 8.75 1xyuA5 GLU 207 HA -0.00 -0.01 0.35 -0.75 4.29 3.88 1xyuA5 GLU 207 HB2 0.01 0.11 0.19 -0.04 2.09 2.35 1xyuA5 GLU 207 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.92 1xyuA5 GLU 207 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.26 1xyuA5 GLU 207 HG3 -0.02 0.15 0.00 -0.04 2.34 2.43 1xyuA5 ARG 208 H 0.03 0.52 -0.15 -0.55 8.46 8.31 1xyuA5 ARG 208 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1xyuA5 ARG 208 HB2 0.16 0.13 0.18 -0.04 1.90 2.34 1xyuA5 ARG 208 HB3 0.14 0.05 0.03 -0.04 1.80 1.98 1xyuA5 ARG 208 HG2 -0.09 -0.02 -0.04 -0.04 1.67 1.48 1xyuA5 ARG 208 HG3 0.02 -0.04 0.08 -0.04 1.67 1.68 1xyuA5 ARG 208 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 1xyuA5 ARG 208 HD3 0.18 0.01 0.01 -0.04 3.22 3.38 1xyuA5 VAL 209 H 0.00 0.53 -0.21 -0.55 8.24 8.01 1xyuA5 VAL 209 HA 0.01 -0.02 0.55 -0.75 4.13 3.92 1xyuA5 VAL 209 HB -0.04 0.13 0.23 -0.04 2.12 2.40 1xyuA5 VAL 209 HG13 0.13 0.00 -0.10 -0.04 0.97 0.97 1xyuA5 VAL 209 HG23 0.12 -0.01 0.01 -0.04 0.95 1.03 1xyuA5 VAL 210 H 0.02 0.80 0.01 -0.55 8.24 8.52 1xyuA5 VAL 210 HA 0.05 0.02 0.39 -0.75 4.13 3.84 1xyuA5 VAL 210 HB 0.02 0.09 0.15 -0.04 2.12 2.35 1xyuA5 VAL 210 HG13 0.04 -0.03 -0.03 -0.04 0.97 0.91 1xyuA5 VAL 210 HG23 0.06 0.02 0.03 -0.04 0.95 1.02 1xyuA5 GLU 211 H 0.03 0.63 -0.22 -0.55 8.60 8.49 1xyuA5 GLU 211 HA 0.05 -0.05 0.39 -0.75 4.29 3.93 1xyuA5 GLU 211 HB2 0.03 0.14 0.17 -0.04 2.09 2.39 1xyuA5 GLU 211 HB3 0.01 0.14 0.20 -0.04 1.99 2.30 1xyuA5 GLU 211 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.27 1xyuA5 GLU 211 HG3 0.05 -0.06 0.02 -0.04 2.34 2.30 1xyuA5 GLN 212 H 0.01 0.55 -0.05 -0.55 8.47 8.43 1xyuA5 GLN 212 HA 0.01 -0.03 0.38 -0.75 4.36 3.97 1xyuA5 GLN 212 HB2 -0.00 0.15 0.19 -0.04 2.15 2.45 1xyuA5 GLN 212 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1xyuA5 GLN 212 HG2 -0.05 0.08 0.10 -0.04 2.40 2.49 1xyuA5 GLN 212 HG3 -0.07 0.04 0.01 -0.04 2.39 2.32 1xyuA5 GLN 212 HE21 -0.06 0.09 0.02 -0.04 6.97 6.98 1xyuA5 GLN 212 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.57 1xyuA5 MET 213 H 0.03 0.63 -0.15 -0.55 8.47 8.43 1xyuA5 MET 213 HA 0.02 0.02 0.39 -0.75 4.52 4.20 1xyuA5 MET 213 HB2 0.04 0.05 0.01 -0.04 2.15 2.21 1xyuA5 MET 213 HB3 0.02 -0.09 -0.13 -0.04 2.03 1.80 1xyuA5 MET 213 HG2 0.04 -0.04 -0.06 -0.04 2.63 2.53 1xyuA5 MET 213 HG3 0.06 0.13 -0.09 -0.04 2.56 2.62 1xyuA5 MET 213 HE3 0.07 -0.06 -0.34 -0.04 2.10 1.73 1xyuA5 CYS 214 H 0.05 0.72 -0.18 -0.55 8.50 8.53 1xyuA5 CYS 214 HA 0.06 -0.04 0.47 -0.75 4.58 4.33 1xyuA5 CYS 214 HB2 0.08 0.11 0.29 -0.04 2.97 3.42 1xyuA5 CYS 214 HB3 0.12 0.29 0.25 -0.04 2.97 3.59 1xyuA5 ILE 215 H 0.07 0.66 0.01 -0.55 8.25 8.44 1xyuA5 ILE 215 HA 0.18 -0.04 0.43 -0.75 4.18 3.99 1xyuA5 ILE 215 HB 0.05 0.17 0.18 -0.04 1.89 2.24 1xyuA5 ILE 215 HG12 0.07 -0.10 -0.00 -0.04 1.49 1.42 1xyuA5 ILE 215 HG13 0.07 0.12 0.07 -0.04 1.21 1.43 1xyuA5 ILE 215 HG23 0.08 -0.03 -0.04 -0.04 0.93 0.90 1xyuA5 ILE 215 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1xyuA5 THR 216 H 0.04 0.55 -0.30 -0.55 8.28 8.02 1xyuA5 THR 216 HA 0.00 -0.01 0.38 -0.75 4.39 4.01 1xyuA5 THR 216 HB 0.00 0.15 0.18 -0.04 4.32 4.61 1xyuA5 THR 216 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.12 1xyuA5 GLN 217 H 0.00 0.62 -0.11 -0.55 8.47 8.43 1xyuA5 GLN 217 HA -0.14 -0.03 0.43 -0.75 4.36 3.86 1xyuA5 GLN 217 HB2 -0.12 0.17 0.16 -0.04 2.15 2.32 1xyuA5 GLN 217 HB3 -0.16 0.07 0.06 -0.04 2.02 1.95 1xyuA5 GLN 217 HG2 -1.11 0.01 -0.09 -0.04 2.40 1.17 1xyuA5 GLN 217 HG3 -1.15 -0.05 -0.01 -0.04 2.39 1.15 1xyuA5 GLN 217 HE21 0.01 0.20 0.00 -0.04 6.97 7.15 1xyuA5 GLN 217 HE22 -0.00 -0.15 0.07 -0.04 7.69 7.57 1xyuA5 TYR 218 H 0.20 0.69 -0.11 -0.55 8.29 8.52 1xyuA5 TYR 218 HA 0.16 -0.01 0.46 -0.75 4.56 4.42 1xyuA5 TYR 218 HB2 0.21 0.02 0.12 -0.04 3.06 3.37 1xyuA5 TYR 218 HB3 0.02 0.18 0.19 -0.04 2.98 3.33 1xyuA5 TYR 218 HD2 -0.54 0.03 0.04 -0.04 7.15 6.63 1xyuA5 TYR 218 HE2 -0.34 -0.03 -0.06 -0.04 6.85 6.38 1xyuA5 GLN 219 H -0.01 0.49 -0.28 -0.55 8.47 8.12 1xyuA5 GLN 219 HA -0.37 -0.04 0.36 -0.75 4.36 3.56 1xyuA5 GLN 219 HB2 -0.06 0.20 0.24 -0.04 2.15 2.50 1xyuA5 GLN 219 HB3 -0.10 -0.05 0.07 -0.04 2.02 1.89 1xyuA5 GLN 219 HG2 -0.15 -0.08 0.03 -0.04 2.40 2.16 1xyuA5 GLN 219 HG3 -0.06 0.08 0.07 -0.04 2.39 2.44 1xyuA5 GLN 219 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 1xyuA5 GLN 219 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 1xyuA5 ARG 220 H -0.05 0.56 -0.06 -0.55 8.46 8.35 1xyuA5 ARG 220 HA -0.03 -0.01 0.32 -0.75 4.34 3.88 1xyuA5 ARG 220 HB2 -0.05 0.14 0.23 -0.04 1.90 2.18 1xyuA5 ARG 220 HB3 -0.00 -0.04 0.00 -0.04 1.80 1.71 1xyuA5 ARG 220 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 1xyuA5 ARG 220 HG3 -0.03 -0.02 0.07 -0.04 1.67 1.65 1xyuA5 ARG 220 HD2 -0.04 0.19 -0.22 -0.04 3.22 3.11 1xyuA5 ARG 220 HD3 -0.04 -0.09 -0.00 -0.04 3.22 3.05 1xyuA5 GLU 221 H 0.02 0.55 -0.08 -0.55 8.60 8.53 1xyuA5 GLU 221 HA 0.11 0.04 0.51 -0.75 4.29 4.20 1xyuA5 GLU 221 HB2 0.20 0.08 0.14 -0.04 2.09 2.48 1xyuA5 GLU 221 HB3 0.21 -0.10 0.02 -0.04 1.99 2.08 1xyuA5 GLU 221 HG2 0.11 0.15 0.07 -0.04 2.34 2.63 1xyuA5 GLU 221 HG3 0.45 -0.01 0.03 -0.04 2.34 2.77 1xyuA5 SER 222 H -0.10 0.66 0.00 -0.55 8.46 8.49 1xyuA5 SER 222 HA 0.07 -0.01 0.37 -0.75 4.49 4.17 1xyuA5 SER 222 HB2 -0.52 0.05 0.16 -0.04 3.95 3.59 1xyuA5 SER 222 HB3 -0.43 0.09 0.18 -0.04 3.93 3.72 1xyuA5 GLN 223 H -0.06 0.66 -0.16 -0.55 8.47 8.37 1xyuA5 GLN 223 HA 0.01 -0.09 0.42 -0.75 4.36 3.94 1xyuA5 GLN 223 HB2 -0.01 0.26 0.17 -0.04 2.15 2.53 1xyuA5 GLN 223 HB3 0.01 -0.03 0.04 -0.04 2.02 1.99 1xyuA5 GLN 223 HG2 -0.07 -0.15 0.06 -0.04 2.40 2.20 1xyuA5 GLN 223 HG3 -0.09 0.14 0.05 -0.04 2.39 2.45 1xyuA5 GLN 223 HE21 -0.07 -0.12 -0.01 -0.04 6.97 6.73 1xyuA5 GLN 223 HE22 -0.04 0.08 -0.02 -0.04 7.69 7.66 1xyuA5 ALA 224 H 0.08 0.37 -0.12 -0.55 8.40 8.18 1xyuA5 ALA 224 HA 0.07 -0.02 0.30 -0.75 4.34 3.94 1xyuA5 ALA 224 HB3 0.10 0.02 0.13 -0.04 1.41 1.61 1xyuA5 TYR 225 H 0.25 0.48 -0.23 -0.55 8.29 8.23 1xyuA5 TYR 225 HA 0.02 0.01 0.40 -0.75 4.56 4.24 1xyuA5 TYR 225 HB2 0.07 0.01 0.05 -0.04 3.06 3.15 1xyuA5 TYR 225 HB3 0.06 0.07 0.10 -0.04 2.98 3.18 1xyuA5 TYR 225 HD2 -0.09 -0.02 -0.13 -0.04 7.15 6.87 1xyuA5 TYR 225 HE2 -0.04 -0.05 -0.17 -0.04 6.85 6.55 1xyuA5 TYR 226 H 0.32 0.54 -0.08 -0.55 8.29 8.53 1xyuA5 TYR 226 HA 0.05 0.03 0.56 -0.75 4.56 4.44 1xyuA5 TYR 226 HB2 0.02 0.16 0.19 -0.04 3.06 3.38 1xyuA5 TYR 226 HB3 0.01 -0.16 -0.07 -0.04 2.98 2.72 1xyuA5 TYR 226 HD2 0.02 0.08 -0.03 -0.04 7.15 7.18 1xyuA5 TYR 226 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.74 1xyuA5 GLN 227 H 0.16 0.65 0.12 -0.55 8.47 8.85 1xyuA5 GLN 227 HA 0.06 -0.17 0.26 -0.75 4.36 3.76 1xyuA5 GLN 227 HB2 0.03 0.11 0.06 -0.04 2.15 2.32 1xyuA5 GLN 227 HB3 0.03 -0.08 0.04 -0.04 2.02 1.96 1xyuA5 GLN 227 HG2 0.05 -0.03 -0.05 -0.04 2.40 2.34 1xyuA5 GLN 227 HG3 0.06 0.14 0.04 -0.04 2.39 2.58 1xyuA5 GLN 227 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 1xyuA5 GLN 227 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1xyuA5 ARG 228 H 0.06 0.04 -0.20 -0.55 8.46 7.81 1xyuA5 ARG 228 HA 0.03 0.24 0.78 -0.75 4.34 4.64 1xyuA5 ARG 228 HB2 0.07 -0.08 0.03 -0.04 1.90 1.88 1xyuA5 ARG 228 HB3 0.04 -0.01 0.14 -0.04 1.80 1.93 1xyuA5 ARG 228 HG2 0.13 0.11 -0.40 -0.04 1.67 1.48 1xyuA5 ARG 228 HG3 0.13 -0.07 -0.06 -0.04 1.67 1.63 1xyuA5 ARG 228 HD2 0.03 -0.10 0.00 -0.04 3.22 3.11 1xyuA5 ARG 228 HD3 0.02 0.00 0.03 -0.04 3.22 3.24 1xyuA5 GLY 229 H 0.02 0.22 -0.40 -0.55 8.43 7.73 1xyuA5 GLY 229 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1xyuA5 GLY 229 HA3 0.00 0.16 0.71 -0.51 4.01 4.37 1xyuA5 ALA 230 H -0.00 0.26 -0.16 -0.55 8.40 7.95 1xyuA5 ALA 230 HA -0.01 0.13 0.60 -0.75 4.34 4.31 1xyuA5 ALA 230 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 1xyuA5 SER 231 H -0.02 0.12 -0.10 -0.55 8.46 7.92 1xyuA5 SER 231 HA -0.07 0.17 0.52 -0.75 4.49 4.35 1xyuA5 SER 231 HB2 -0.05 0.02 0.07 -0.04 3.95 3.95 1xyuA5 SER 231 HB3 -0.11 0.05 0.04 -0.04 3.93 3.87