============================================================================= 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 4.303 -6.919 -9.008 -99.200 -91.000 HIS 20 0.900 -10.994 11.995 -0.684 -99.200 -91.000 PHE 21 1.000 -14.449 5.616 0.852 -99.200 -91.000 TYR 25 0.840 -23.369 0.291 3.665 -99.200 -91.000 TYR 29 0.840 -19.395 -1.607 4.177 -99.200 -91.000 TYR 30 0.840 -12.516 3.966 5.142 -99.200 -91.000 TYR 35 0.840 -13.137 -5.166 11.332 -99.200 -91.000 TYR 37 0.840 -11.874 -2.111 4.282 -99.200 -91.000 TYR 42 0.840 2.253 -8.411 -1.475 -99.200 -91.000 TYR 43 0.840 6.108 -0.810 -2.965 -99.200 -91.000 HIS 48 0.900 15.736 3.075 -17.401 -99.200 -91.000 TYR 49 0.840 7.795 1.431 -13.096 -99.200 -91.000 PHE 55 1.000 6.739 3.851 -9.126 -99.200 -91.000 HIS 57 0.900 -4.554 1.073 -13.663 -99.200 -91.000 HIS 67 0.900 -7.275 -8.490 1.709 -99.200 -91.000 PHE 78 1.000 -11.861 -8.396 0.854 -99.200 -91.000 TYR 98 0.840 6.071 7.844 -7.080 -99.200 -91.000 TYR 105 0.840 16.352 5.721 -7.836 -99.200 -91.000 TYR 106 0.840 14.785 10.657 -6.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA6 VAL 121 HA 0.01 -0.02 0.09 -0.75 4.13 3.45 1xyuA6 VAL 121 HB -0.00 0.08 -0.33 -0.04 2.12 1.83 1xyuA6 VAL 121 HG13 -0.00 -0.00 -0.31 -0.04 0.97 0.61 1xyuA6 VAL 121 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.89 1xyuA6 VAL 122 H 0.02 0.14 -0.12 -0.55 8.24 7.73 1xyuA6 VAL 122 HA 0.05 0.19 0.70 -0.75 4.13 4.32 1xyuA6 VAL 122 HB 0.15 0.01 -0.01 -0.04 2.12 2.22 1xyuA6 VAL 122 HG13 0.11 0.01 -0.10 -0.04 0.97 0.95 1xyuA6 VAL 122 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 1xyuA6 GLY 123 H 0.01 0.63 -0.33 -0.55 8.43 8.19 1xyuA6 GLY 123 HA2 -0.02 0.09 0.30 -0.51 4.01 3.87 1xyuA6 GLY 123 HA3 -0.06 0.05 0.41 -0.51 4.01 3.90 1xyuA6 GLY 124 H -0.09 0.37 0.25 -0.55 8.43 8.41 1xyuA6 GLY 124 HA2 -0.03 0.11 0.43 -0.51 4.01 4.02 1xyuA6 GLY 124 HA3 -0.04 0.07 0.17 -0.51 4.01 3.70 1xyuA6 LEU 125 H -0.08 0.24 0.10 -0.55 8.37 8.09 1xyuA6 LEU 125 HA -0.13 0.11 0.36 -0.75 4.35 3.94 1xyuA6 LEU 125 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 1xyuA6 LEU 125 HB3 -0.33 -0.00 0.07 -0.04 1.64 1.34 1xyuA6 LEU 125 HG -0.42 0.20 0.11 -0.04 1.64 1.50 1xyuA6 LEU 125 HD13 -0.72 -0.00 -0.01 -0.04 0.93 0.15 1xyuA6 LEU 125 HD23 -0.27 -0.01 -0.08 -0.04 0.89 0.49 1xyuA6 GLY 126 H 0.04 0.07 -0.39 -0.55 8.43 7.60 1xyuA6 GLY 126 HA2 0.02 0.09 0.18 -0.51 4.01 3.79 1xyuA6 GLY 126 HA3 0.08 0.18 0.76 -0.51 4.01 4.52 1xyuA6 GLY 127 H 0.10 0.21 -0.13 -0.55 8.43 8.06 1xyuA6 GLY 127 HA2 -0.04 0.20 0.72 -0.51 4.01 4.38 1xyuA6 GLY 127 HA3 -0.11 0.01 0.28 -0.51 4.01 3.67 1xyuA6 TYR 128 H 0.15 -0.02 -0.10 -0.55 8.29 7.77 1xyuA6 TYR 128 HA -0.07 0.19 0.72 -0.75 4.56 4.64 1xyuA6 TYR 128 HB2 -0.07 -0.11 0.01 -0.04 3.06 2.85 1xyuA6 TYR 128 HB3 -0.00 0.09 0.11 -0.04 2.98 3.14 1xyuA6 TYR 128 HD2 -0.02 -0.10 -0.41 -0.04 7.15 6.58 1xyuA6 TYR 128 HE2 -0.01 0.03 -0.11 -0.04 6.85 6.72 1xyuA6 MET 129 H 0.01 0.70 0.40 -0.55 8.47 9.03 1xyuA6 MET 129 HA 0.00 0.08 0.50 -0.75 4.52 4.34 1xyuA6 MET 129 HB2 -0.15 0.03 0.07 -0.04 2.15 2.06 1xyuA6 MET 129 HB3 -0.11 0.07 -0.06 -0.04 2.03 1.90 1xyuA6 MET 129 HG2 -0.30 -0.06 -0.39 -0.04 2.63 1.84 1xyuA6 MET 129 HG3 -0.89 -0.04 -0.35 -0.04 2.56 1.24 1xyuA6 MET 129 HE3 -0.03 0.02 -0.05 -0.04 2.10 1.99 1xyuA6 LEU 130 H -0.05 0.35 0.19 -0.55 8.37 8.31 1xyuA6 LEU 130 HA -0.04 0.18 0.83 -0.75 4.35 4.57 1xyuA6 LEU 130 HB2 -0.02 -0.01 -0.17 -0.04 1.64 1.40 1xyuA6 LEU 130 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 1xyuA6 LEU 130 HG -0.08 0.01 -0.25 -0.04 1.64 1.28 1xyuA6 LEU 130 HD13 -0.46 -0.03 -0.09 -0.04 0.93 0.31 1xyuA6 LEU 130 HD23 -0.14 0.01 -0.12 -0.04 0.89 0.60 1xyuA6 GLY 131 H 0.18 0.15 0.14 -0.55 8.43 8.35 1xyuA6 GLY 131 HA2 0.18 0.15 0.46 -0.51 4.01 4.29 1xyuA6 GLY 131 HA3 0.19 -0.02 0.35 -0.51 4.01 4.03 1xyuA6 SER 132 H 0.04 -0.06 0.16 -0.55 8.46 8.06 1xyuA6 SER 132 HA 0.01 0.09 0.21 -0.75 4.49 4.05 1xyuA6 SER 132 HB2 0.03 -0.01 -0.14 -0.04 3.95 3.79 1xyuA6 SER 132 HB3 0.02 0.09 -0.06 -0.04 3.93 3.93 1xyuA6 ALA 133 H 0.01 0.05 0.18 -0.55 8.40 8.10 1xyuA6 ALA 133 HA -0.00 0.07 0.19 -0.75 4.34 3.84 1xyuA6 ALA 133 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1xyuA6 MET 134 H 0.01 0.67 0.38 -0.55 8.47 8.98 1xyuA6 MET 134 HA 0.01 0.05 0.53 -0.75 4.52 4.36 1xyuA6 MET 134 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 1xyuA6 MET 134 HB3 0.00 -0.03 -0.05 -0.04 2.03 1.91 1xyuA6 MET 134 HG2 0.01 0.09 0.04 -0.04 2.63 2.73 1xyuA6 MET 134 HG3 0.01 0.30 -0.21 -0.04 2.56 2.63 1xyuA6 MET 134 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.03 1xyuA6 SER 135 H 0.01 0.07 0.12 -0.55 8.46 8.12 1xyuA6 SER 135 HA 0.02 0.08 0.48 -0.75 4.49 4.32 1xyuA6 SER 135 HB2 0.01 -0.02 0.11 -0.04 3.95 4.02 1xyuA6 SER 135 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 1xyuA6 ARG 136 H 0.04 0.06 0.16 -0.55 8.46 8.16 1xyuA6 ARG 136 HA 0.08 0.19 0.34 -0.75 4.34 4.20 1xyuA6 ARG 136 HB2 0.04 -0.05 0.14 -0.04 1.90 1.99 1xyuA6 ARG 136 HB3 0.12 -0.06 0.07 -0.04 1.80 1.89 1xyuA6 ARG 136 HG2 0.06 -0.07 0.09 -0.04 1.67 1.72 1xyuA6 ARG 136 HG3 0.06 -0.02 -0.01 -0.04 1.67 1.66 1xyuA6 ARG 136 HD2 0.20 0.15 0.03 -0.04 3.22 3.57 1xyuA6 ARG 136 HD3 0.15 -0.03 0.04 -0.04 3.22 3.34 1xyuA6 PRO 137 HA 0.01 0.13 0.25 -0.51 4.44 4.32 1xyuA6 PRO 137 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 1xyuA6 PRO 137 HB3 0.00 0.04 0.03 -0.04 2.02 2.06 1xyuA6 PRO 137 HG2 0.05 -0.07 0.04 -0.04 2.03 2.01 1xyuA6 PRO 137 HG3 0.03 0.15 0.11 -0.04 2.03 2.28 1xyuA6 PRO 137 HD2 0.12 0.07 0.20 -0.04 3.68 4.03 1xyuA6 PRO 137 HD3 0.05 0.27 0.17 -0.04 3.65 4.10 1xyuA6 LEU 138 H 0.13 0.04 -0.64 -0.55 8.37 7.36 1xyuA6 LEU 138 HA 0.27 -0.05 0.26 -0.75 4.35 4.08 1xyuA6 LEU 138 HB2 0.04 0.07 -0.13 -0.04 1.64 1.58 1xyuA6 LEU 138 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 1xyuA6 LEU 138 HG 0.04 -0.01 -0.01 -0.04 1.64 1.62 1xyuA6 LEU 138 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1xyuA6 LEU 138 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.86 1xyuA6 ILE 139 H 0.13 0.04 -0.05 -0.55 8.25 7.83 1xyuA6 ILE 139 HA -0.28 0.12 0.19 -0.75 4.18 3.46 1xyuA6 ILE 139 HB -1.17 -0.05 -0.04 -0.04 1.89 0.59 1xyuA6 ILE 139 HG12 -0.11 -0.07 -0.17 -0.04 1.49 1.10 1xyuA6 ILE 139 HG13 -0.27 0.01 -0.15 -0.04 1.21 0.76 1xyuA6 ILE 139 HG23 -0.99 -0.01 -0.33 -0.04 0.93 -0.45 1xyuA6 ILE 139 HD13 -0.13 0.01 -0.20 -0.04 0.88 0.52 1xyuA6 HIS 140 H -0.29 0.17 0.12 -0.55 8.41 7.86 1xyuA6 HIS 140 HA -0.14 0.04 0.57 -0.75 4.63 4.34 1xyuA6 HIS 140 HB2 -0.08 0.06 0.04 -0.04 3.26 3.25 1xyuA6 HIS 140 HB3 -0.09 0.04 0.11 -0.04 3.20 3.22 1xyuA6 HIS 140 HD2 -0.05 0.01 0.04 -0.04 6.97 6.93 1xyuA6 HIS 140 HE1 -0.09 -0.01 0.03 -0.04 7.75 7.64 1xyuA6 PHE 141 H -0.05 0.22 -0.00 -0.55 8.34 7.96 1xyuA6 PHE 141 HA -0.01 0.21 0.49 -0.75 4.62 4.55 1xyuA6 PHE 141 HB2 0.04 -0.02 -0.05 -0.04 3.15 3.08 1xyuA6 PHE 141 HB3 0.02 -0.21 -0.03 -0.04 3.06 2.80 1xyuA6 PHE 141 HD2 -0.09 0.06 0.06 -0.04 7.28 7.27 1xyuA6 PHE 141 HE2 -0.91 0.01 -0.01 -0.04 7.38 6.42 1xyuA6 PHE 141 HZ -0.37 0.08 0.05 -0.04 7.32 7.03 1xyuA6 GLY 142 H 0.27 0.11 0.03 -0.55 8.43 8.30 1xyuA6 GLY 142 HA2 0.12 0.04 0.31 -0.51 4.01 3.97 1xyuA6 GLY 142 HA3 0.09 0.27 0.73 -0.51 4.01 4.60 1xyuA6 ASN 143 H 0.16 -0.03 -0.28 -0.55 8.53 7.83 1xyuA6 ASN 143 HA 0.07 0.20 0.03 -0.75 4.76 4.31 1xyuA6 ASN 143 HB2 0.09 -0.30 0.13 -0.04 2.88 2.75 1xyuA6 ASN 143 HB3 0.06 0.11 0.00 -0.04 2.79 2.92 1xyuA6 ASN 143 HD21 0.06 -0.08 0.01 -0.04 7.03 6.98 1xyuA6 ASN 143 HD22 0.12 0.13 -0.02 -0.04 7.74 7.94 1xyuA6 ASP 144 H 0.09 -0.19 0.05 -0.55 8.40 7.81 1xyuA6 ASP 144 HA 0.08 0.33 0.14 -0.75 4.63 4.42 1xyuA6 ASP 144 HB2 0.05 0.10 0.13 -0.04 2.71 2.96 1xyuA6 ASP 144 HB3 0.09 -0.15 0.20 -0.04 2.70 2.80 1xyuA6 TYR 145 H 0.17 0.08 0.20 -0.55 8.29 8.19 1xyuA6 TYR 145 HA 0.04 0.22 0.39 -0.75 4.56 4.46 1xyuA6 TYR 145 HB2 -0.04 0.10 0.09 -0.04 3.06 3.17 1xyuA6 TYR 145 HB3 -0.05 -0.05 0.17 -0.04 2.98 3.01 1xyuA6 TYR 145 HD2 -0.14 -0.00 -0.06 -0.04 7.15 6.90 1xyuA6 TYR 145 HE2 -0.88 0.04 -0.04 -0.04 6.85 5.93 1xyuA6 GLU 146 H 0.15 0.05 0.12 -0.55 8.60 8.38 1xyuA6 GLU 146 HA 0.07 0.12 0.26 -0.75 4.29 3.99 1xyuA6 GLU 146 HB2 0.00 -0.13 0.07 -0.04 2.09 1.98 1xyuA6 GLU 146 HB3 -0.62 0.13 0.07 -0.04 1.99 1.53 1xyuA6 GLU 146 HG2 -0.18 0.11 0.05 -0.04 2.34 2.28 1xyuA6 GLU 146 HG3 0.04 -0.08 0.10 -0.04 2.34 2.36 1xyuA6 ASP 147 H 0.13 0.02 -0.88 -0.55 8.40 7.12 1xyuA6 ASP 147 HA 0.29 0.06 0.60 -0.75 4.63 4.82 1xyuA6 ASP 147 HB2 0.14 -0.16 -0.13 -0.04 2.71 2.52 1xyuA6 ASP 147 HB3 0.11 0.14 -0.00 -0.04 2.70 2.90 1xyuA6 ARG 148 H 0.07 0.24 0.05 -0.55 8.46 8.27 1xyuA6 ARG 148 HA 0.06 0.07 0.22 -0.75 4.34 3.94 1xyuA6 ARG 148 HB2 0.04 0.03 0.10 -0.04 1.90 2.03 1xyuA6 ARG 148 HB3 0.01 0.02 0.13 -0.04 1.80 1.92 1xyuA6 ARG 148 HG2 0.00 0.02 -0.19 -0.04 1.67 1.46 1xyuA6 ARG 148 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1xyuA6 ARG 148 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 1xyuA6 ARG 148 HD3 0.02 0.00 -0.02 -0.04 3.22 3.19 1xyuA6 TYR 149 H -0.06 0.50 -0.13 -0.55 8.29 8.05 1xyuA6 TYR 149 HA -0.23 0.07 0.37 -0.75 4.56 4.02 1xyuA6 TYR 149 HB2 -1.47 -0.03 0.00 -0.04 3.06 1.51 1xyuA6 TYR 149 HB3 -0.38 -0.06 -0.14 -0.04 2.98 2.36 1xyuA6 TYR 149 HD2 -0.08 -0.02 -0.09 -0.04 7.15 6.93 1xyuA6 TYR 149 HE2 0.13 0.00 -0.12 -0.04 6.85 6.83 1xyuA6 TYR 150 H 0.21 0.23 -0.36 -0.55 8.29 7.81 1xyuA6 TYR 150 HA 0.02 0.01 0.31 -0.75 4.56 4.14 1xyuA6 TYR 150 HB2 0.09 -0.03 0.19 -0.04 3.06 3.26 1xyuA6 TYR 150 HB3 0.25 0.24 0.27 -0.04 2.98 3.70 1xyuA6 TYR 150 HD2 0.26 0.02 -0.00 -0.04 7.15 7.38 1xyuA6 TYR 150 HE2 0.07 0.04 -0.02 -0.04 6.85 6.90 1xyuA6 ARG 151 H 0.15 0.47 -0.12 -0.55 8.46 8.41 1xyuA6 ARG 151 HA -0.28 0.01 0.18 -0.75 4.34 3.50 1xyuA6 ARG 151 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 1xyuA6 ARG 151 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.80 1xyuA6 ARG 151 HG2 0.21 -0.02 0.06 -0.04 1.67 1.87 1xyuA6 ARG 151 HG3 0.13 -0.03 -0.17 -0.04 1.67 1.55 1xyuA6 ARG 151 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1xyuA6 ARG 151 HD3 0.13 0.01 -0.03 -0.04 3.22 3.30 1xyuA6 GLU 152 H -0.03 0.52 -0.23 -0.55 8.60 8.31 1xyuA6 GLU 152 HA -0.06 0.12 0.77 -0.75 4.29 4.37 1xyuA6 GLU 152 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 1xyuA6 GLU 152 HB3 -0.03 -0.04 0.13 -0.04 1.99 2.01 1xyuA6 GLU 152 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.24 1xyuA6 GLU 152 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.24 1xyuA6 ASN 153 H -0.08 0.45 -0.13 -0.55 8.53 8.22 1xyuA6 ASN 153 HA 0.04 0.09 0.69 -0.75 4.76 4.83 1xyuA6 ASN 153 HB2 -0.32 0.07 0.03 -0.04 2.88 2.62 1xyuA6 ASN 153 HB3 -0.52 -0.07 0.06 -0.04 2.79 2.23 1xyuA6 ASN 153 HD21 -0.22 0.34 0.01 -0.04 7.03 7.12 1xyuA6 ASN 153 HD22 -0.02 -0.08 -0.06 -0.04 7.74 7.54 1xyuA6 MET 154 H -0.08 0.35 -0.13 -0.55 8.47 8.06 1xyuA6 MET 154 HA 0.24 0.01 0.13 -0.75 4.52 4.15 1xyuA6 MET 154 HB2 -0.05 0.01 0.01 -0.04 2.15 2.07 1xyuA6 MET 154 HB3 -0.06 -0.04 0.01 -0.04 2.03 1.90 1xyuA6 MET 154 HG2 -1.05 -0.09 -0.11 -0.04 2.63 1.34 1xyuA6 MET 154 HG3 -0.30 0.13 0.04 -0.04 2.56 2.39 1xyuA6 MET 154 HE3 -0.17 -0.02 -0.01 -0.04 2.10 1.86 1xyuA6 TYR 155 H 0.22 0.12 -0.45 -0.55 8.29 7.63 1xyuA6 TYR 155 HA -0.04 0.05 0.41 -0.75 4.56 4.23 1xyuA6 TYR 155 HB2 -0.06 -0.00 0.04 -0.04 3.06 3.00 1xyuA6 TYR 155 HB3 -0.08 -0.01 0.05 -0.04 2.98 2.90 1xyuA6 TYR 155 HD2 -0.12 -0.06 -0.17 -0.04 7.15 6.75 1xyuA6 TYR 155 HE2 -0.11 0.02 0.07 -0.04 6.85 6.78 1xyuA6 ARG 156 H -0.84 0.44 -0.20 -0.55 8.46 7.31 1xyuA6 ARG 156 HA -0.41 0.10 0.40 -0.75 4.34 3.68 1xyuA6 ARG 156 HB2 -0.57 -0.05 0.16 -0.04 1.90 1.41 1xyuA6 ARG 156 HB3 -1.39 -0.04 0.05 -0.04 1.80 0.37 1xyuA6 ARG 156 HG2 -1.05 0.00 0.14 -0.04 1.67 0.72 1xyuA6 ARG 156 HG3 -1.16 0.07 -0.01 -0.04 1.67 0.52 1xyuA6 ARG 156 HD2 -0.45 -0.01 0.04 -0.04 3.22 2.75 1xyuA6 ARG 156 HD3 -0.42 -0.06 0.03 -0.04 3.22 2.73 1xyuA6 TYR 157 H -0.04 0.45 -0.63 -0.55 8.29 7.53 1xyuA6 TYR 157 HA 0.22 0.06 0.72 -0.75 4.56 4.80 1xyuA6 TYR 157 HB2 0.10 0.18 -0.01 -0.04 3.06 3.29 1xyuA6 TYR 157 HB3 0.13 -0.05 0.10 -0.04 2.98 3.12 1xyuA6 TYR 157 HD2 0.16 0.07 -0.03 -0.04 7.15 7.31 1xyuA6 TYR 157 HE2 0.15 -0.07 -0.18 -0.04 6.85 6.71 1xyuA6 PRO 158 HA 0.09 0.09 0.44 -0.51 4.44 4.55 1xyuA6 PRO 158 HB2 0.02 0.08 0.15 -0.04 2.28 2.49 1xyuA6 PRO 158 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1xyuA6 PRO 158 HG2 0.10 0.00 0.02 -0.04 2.03 2.11 1xyuA6 PRO 158 HG3 0.13 0.03 0.07 -0.04 2.03 2.22 1xyuA6 PRO 158 HD2 0.26 0.06 0.22 -0.04 3.68 4.18 1xyuA6 PRO 158 HD3 0.46 0.12 0.17 -0.04 3.65 4.37 1xyuA6 ASN 159 H 0.03 0.07 0.24 -0.55 8.53 8.32 1xyuA6 ASN 159 HA 0.05 0.25 0.70 -0.75 4.76 5.01 1xyuA6 ASN 159 HB2 0.02 -0.17 0.26 -0.04 2.88 2.95 1xyuA6 ASN 159 HB3 0.04 0.08 0.15 -0.04 2.79 3.02 1xyuA6 ASN 159 HD21 -0.00 -0.09 -0.03 -0.04 7.03 6.87 1xyuA6 ASN 159 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 1xyuA6 GLN 160 H -0.01 0.17 0.15 -0.55 8.47 8.23 1xyuA6 GLN 160 HA -0.02 0.16 0.60 -0.75 4.36 4.35 1xyuA6 GLN 160 HB2 -0.09 -0.06 0.08 -0.04 2.15 2.04 1xyuA6 GLN 160 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.94 1xyuA6 GLN 160 HG2 -0.05 -0.11 -0.14 -0.04 2.40 2.06 1xyuA6 GLN 160 HG3 -0.13 0.04 -0.12 -0.04 2.39 2.13 1xyuA6 GLN 160 HE21 -0.02 0.17 -0.05 -0.04 6.97 7.03 1xyuA6 GLN 160 HE22 -0.02 -0.09 -0.06 -0.04 7.69 7.48 1xyuA6 VAL 161 H -0.03 0.21 0.20 -0.55 8.24 8.07 1xyuA6 VAL 161 HA -0.02 0.15 0.78 -0.75 4.13 4.29 1xyuA6 VAL 161 HB 0.07 0.07 -0.03 -0.04 2.12 2.19 1xyuA6 VAL 161 HG13 0.01 0.05 -0.32 -0.04 0.97 0.68 1xyuA6 VAL 161 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.69 1xyuA6 TYR 162 H 0.18 0.19 0.20 -0.55 8.29 8.31 1xyuA6 TYR 162 HA 0.11 0.28 0.97 -0.75 4.56 5.17 1xyuA6 TYR 162 HB2 -0.05 -0.06 0.12 -0.04 3.06 3.04 1xyuA6 TYR 162 HB3 -0.04 0.02 0.02 -0.04 2.98 2.94 1xyuA6 TYR 162 HD2 -0.02 0.06 -0.07 -0.04 7.15 7.08 1xyuA6 TYR 162 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.68 1xyuA6 TYR 163 H 0.05 0.56 0.32 -0.55 8.29 8.67 1xyuA6 TYR 163 HA 0.25 0.08 0.61 -0.75 4.56 4.75 1xyuA6 TYR 163 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.10 1xyuA6 TYR 163 HB3 0.08 0.03 -0.16 -0.04 2.98 2.90 1xyuA6 TYR 163 HD2 0.03 0.06 -0.23 -0.04 7.15 6.97 1xyuA6 TYR 163 HE2 0.05 -0.10 -0.09 -0.04 6.85 6.68 1xyuA6 ARG 164 H 0.00 0.12 0.10 -0.55 8.46 8.13 1xyuA6 ARG 164 HA -0.25 0.17 0.86 -0.75 4.34 4.36 1xyuA6 ARG 164 HB2 -0.13 -0.12 0.06 -0.04 1.90 1.67 1xyuA6 ARG 164 HB3 -0.12 0.15 0.06 -0.04 1.80 1.85 1xyuA6 ARG 164 HG2 -0.46 0.21 0.03 -0.04 1.67 1.40 1xyuA6 ARG 164 HG3 -1.04 -0.09 -0.15 -0.04 1.67 0.35 1xyuA6 ARG 164 HD2 -1.36 -0.03 -0.14 -0.04 3.22 1.64 1xyuA6 ARG 164 HD3 -0.36 -0.07 -0.08 -0.04 3.22 2.67 1xyuA6 PRO 165 HA 0.05 0.09 0.53 -0.51 4.44 4.61 1xyuA6 PRO 165 HB2 0.07 -0.03 0.03 -0.04 2.28 2.32 1xyuA6 PRO 165 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 1xyuA6 PRO 165 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 1xyuA6 PRO 165 HG3 -0.02 0.08 0.02 -0.04 2.03 2.07 1xyuA6 PRO 165 HD2 -0.12 0.12 0.21 -0.04 3.68 3.86 1xyuA6 PRO 165 HD3 -0.12 0.18 0.05 -0.04 3.65 3.73 1xyuA6 VAL 166 H 0.19 0.13 0.07 -0.55 8.24 8.07 1xyuA6 VAL 166 HA 0.30 0.03 0.07 -0.75 4.13 3.78 1xyuA6 VAL 166 HB 0.10 0.01 0.09 -0.04 2.12 2.28 1xyuA6 VAL 166 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.89 1xyuA6 VAL 166 HG23 0.26 -0.00 -0.04 -0.04 0.95 1.13 1xyuA6 ASP 167 H 0.21 -0.02 -0.13 -0.55 8.40 7.91 1xyuA6 ASP 167 HA 0.19 0.00 0.23 -0.75 4.63 4.30 1xyuA6 ASP 167 HB2 0.13 0.04 -0.21 -0.04 2.71 2.63 1xyuA6 ASP 167 HB3 0.27 0.08 -0.06 -0.04 2.70 2.94 1xyuA6 HIS 168 H 0.23 0.02 0.19 -0.55 8.41 8.30 1xyuA6 HIS 168 HA 0.10 0.16 0.61 -0.75 4.63 4.75 1xyuA6 HIS 168 HB2 0.02 -0.04 0.13 -0.04 3.26 3.33 1xyuA6 HIS 168 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 1xyuA6 HIS 168 HD2 0.08 0.04 -0.07 -0.04 6.97 6.97 1xyuA6 HIS 168 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 1xyuA6 TYR 169 H 0.41 0.00 0.12 -0.55 8.29 8.27 1xyuA6 TYR 169 HA 0.05 0.05 0.65 -0.75 4.56 4.55 1xyuA6 TYR 169 HB2 0.12 -0.22 0.20 -0.04 3.06 3.11 1xyuA6 TYR 169 HB3 0.08 0.00 0.16 -0.04 2.98 3.18 1xyuA6 TYR 169 HD2 0.12 0.00 0.03 -0.04 7.15 7.25 1xyuA6 TYR 169 HE2 -0.09 0.07 -0.11 -0.04 6.85 6.68 1xyuA6 SER 170 H 0.08 -0.10 0.19 -0.55 8.46 8.09 1xyuA6 SER 170 HA -0.30 0.17 0.19 -0.75 4.49 3.80 1xyuA6 SER 170 HB2 -0.06 -0.05 0.14 -0.04 3.95 3.94 1xyuA6 SER 170 HB3 -0.06 0.26 0.07 -0.04 3.93 4.15 1xyuA6 ASN 171 H -0.08 -0.02 0.19 -0.55 8.53 8.07 1xyuA6 ASN 171 HA -0.20 0.20 0.63 -0.75 4.76 4.64 1xyuA6 ASN 171 HB2 -0.07 -0.03 0.13 -0.04 2.88 2.87 1xyuA6 ASN 171 HB3 -0.03 0.10 0.14 -0.04 2.79 2.96 1xyuA6 ASN 171 HD21 0.10 0.09 0.11 -0.04 7.03 7.29 1xyuA6 ASN 171 HD22 0.16 0.02 0.07 -0.04 7.74 7.95 1xyuA6 GLN 172 H -0.22 0.22 0.19 -0.55 8.47 8.12 1xyuA6 GLN 172 HA -0.70 0.16 0.26 -0.75 4.36 3.33 1xyuA6 GLN 172 HB2 -0.03 0.08 0.14 -0.04 2.15 2.30 1xyuA6 GLN 172 HB3 -0.06 -0.04 0.06 -0.04 2.02 1.95 1xyuA6 GLN 172 HG2 -0.02 -0.02 0.00 -0.04 2.40 2.32 1xyuA6 GLN 172 HG3 0.10 0.08 0.01 -0.04 2.39 2.54 1xyuA6 GLN 172 HE21 0.01 0.01 -0.04 -0.04 6.97 6.92 1xyuA6 GLN 172 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1xyuA6 ASN 173 H -0.06 0.09 -0.18 -0.55 8.53 7.83 1xyuA6 ASN 173 HA 0.01 0.10 0.33 -0.75 4.76 4.45 1xyuA6 ASN 173 HB2 0.00 -0.02 0.11 -0.04 2.88 2.93 1xyuA6 ASN 173 HB3 -0.01 0.05 0.00 -0.04 2.79 2.79 1xyuA6 ASN 173 HD21 -0.06 -0.01 0.03 -0.04 7.03 6.94 1xyuA6 ASN 173 HD22 -0.04 0.06 0.01 -0.04 7.74 7.73 1xyuA6 ASN 174 H 0.09 0.16 -0.11 -0.55 8.53 8.12 1xyuA6 ASN 174 HA 0.18 0.01 0.44 -0.75 4.76 4.64 1xyuA6 ASN 174 HB2 0.30 0.07 0.08 -0.04 2.88 3.28 1xyuA6 ASN 174 HB3 0.33 0.05 0.03 -0.04 2.79 3.16 1xyuA6 ASN 174 HD21 0.18 0.02 0.04 -0.04 7.03 7.22 1xyuA6 ASN 174 HD22 0.13 0.04 0.02 -0.04 7.74 7.89 1xyuA6 PHE 175 H 0.23 0.27 -0.33 -0.55 8.34 7.96 1xyuA6 PHE 175 HA -0.07 0.02 0.25 -0.75 4.62 4.07 1xyuA6 PHE 175 HB2 -0.53 0.06 0.02 -0.04 3.15 2.66 1xyuA6 PHE 175 HB3 -0.26 0.02 -0.01 -0.04 3.06 2.77 1xyuA6 PHE 175 HD2 -0.31 -0.08 -0.04 -0.04 7.28 6.81 1xyuA6 PHE 175 HE2 -0.63 -0.08 -0.19 -0.04 7.38 6.44 1xyuA6 PHE 175 HZ -0.29 0.20 -0.09 -0.04 7.32 7.10 1xyuA6 VAL 176 H 0.11 0.24 -0.63 -0.55 8.24 7.41 1xyuA6 VAL 176 HA 0.08 0.13 0.84 -0.75 4.13 4.43 1xyuA6 VAL 176 HB 0.06 0.03 0.12 -0.04 2.12 2.29 1xyuA6 VAL 176 HG13 0.06 0.00 -0.01 -0.04 0.97 0.98 1xyuA6 VAL 176 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 1xyuA6 HIS 177 H 0.18 0.73 0.26 -0.55 8.41 9.03 1xyuA6 HIS 177 HA 0.03 0.03 0.38 -0.75 4.63 4.32 1xyuA6 HIS 177 HB2 0.03 0.03 0.17 -0.04 3.26 3.45 1xyuA6 HIS 177 HB3 0.05 -0.04 0.16 -0.04 3.20 3.32 1xyuA6 HIS 177 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.91 1xyuA6 HIS 177 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1xyuA6 ASP 178 H 0.15 0.41 0.11 -0.55 8.40 8.52 1xyuA6 ASP 178 HA -0.00 0.03 0.40 -0.75 4.63 4.30 1xyuA6 ASP 178 HB2 0.14 -0.07 0.16 -0.04 2.71 2.90 1xyuA6 ASP 178 HB3 0.14 0.16 0.10 -0.04 2.70 3.05 1xyuA6 CYS 179 H 0.10 0.16 -0.48 -0.55 8.50 7.73 1xyuA6 CYS 179 HA 0.15 0.17 0.44 -0.75 4.58 4.59 1xyuA6 CYS 179 HB2 0.15 -0.03 0.05 -0.04 2.97 3.10 1xyuA6 CYS 179 HB3 0.09 0.05 0.02 -0.04 2.97 3.10 1xyuA6 VAL 180 H 0.05 0.79 0.01 -0.55 8.24 8.53 1xyuA6 VAL 180 HA 0.02 -0.02 0.55 -0.75 4.13 3.92 1xyuA6 VAL 180 HB 0.00 0.10 0.14 -0.04 2.12 2.32 1xyuA6 VAL 180 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 1xyuA6 VAL 180 HG23 0.04 -0.00 -0.06 -0.04 0.95 0.88 1xyuA6 ASN 181 H -0.06 0.61 -0.17 -0.55 8.53 8.36 1xyuA6 ASN 181 HA -0.09 -0.05 0.28 -0.75 4.76 4.14 1xyuA6 ASN 181 HB2 -0.25 0.10 0.13 -0.04 2.88 2.82 1xyuA6 ASN 181 HB3 -0.09 0.08 0.18 -0.04 2.79 2.92 1xyuA6 ASN 181 HD21 -0.06 0.03 -0.07 -0.04 7.03 6.89 1xyuA6 ASN 181 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.59 1xyuA6 ILE 182 H -0.04 0.63 -0.14 -0.55 8.25 8.15 1xyuA6 ILE 182 HA -0.14 0.02 0.69 -0.75 4.18 4.00 1xyuA6 ILE 182 HB -0.08 0.22 0.21 -0.04 1.89 2.19 1xyuA6 ILE 182 HG12 -0.13 0.06 0.05 -0.04 1.49 1.42 1xyuA6 ILE 182 HG13 -0.68 -0.04 -0.05 -0.04 1.21 0.40 1xyuA6 ILE 182 HG23 -0.33 -0.04 -0.12 -0.04 0.93 0.40 1xyuA6 ILE 182 HD13 -0.40 -0.01 0.01 -0.04 0.88 0.44 1xyuA6 THR 183 H 0.02 0.80 0.14 -0.55 8.28 8.69 1xyuA6 THR 183 HA 0.13 -0.04 0.30 -0.75 4.39 4.03 1xyuA6 THR 183 HB 0.05 0.05 0.24 -0.04 4.32 4.61 1xyuA6 THR 183 HG23 0.05 -0.00 0.07 -0.04 1.22 1.30 1xyuA6 VAL 184 H -0.01 0.73 -0.11 -0.55 8.24 8.29 1xyuA6 VAL 184 HA -0.05 0.04 0.59 -0.75 4.13 3.95 1xyuA6 VAL 184 HB -0.05 0.13 0.10 -0.04 2.12 2.26 1xyuA6 VAL 184 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.76 1xyuA6 VAL 184 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.87 1xyuA6 LYS 185 H -0.05 0.36 -0.13 -0.55 8.42 8.05 1xyuA6 LYS 185 HA -0.04 -0.06 0.36 -0.75 4.32 3.83 1xyuA6 LYS 185 HB2 -0.06 0.22 0.29 -0.04 1.87 2.28 1xyuA6 LYS 185 HB3 -0.08 0.09 0.23 -0.04 1.79 2.00 1xyuA6 LYS 185 HG2 -0.04 -0.08 -0.01 -0.04 1.46 1.28 1xyuA6 LYS 185 HG3 -0.04 -0.04 0.09 -0.04 1.46 1.43 1xyuA6 LYS 185 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.59 1xyuA6 LYS 185 HD3 -0.06 0.04 0.05 -0.04 1.68 1.66 1xyuA6 LYS 185 HE2 -0.12 0.04 0.02 -0.04 2.99 2.89 1xyuA6 LYS 185 HE3 -0.08 -0.04 -0.07 -0.04 2.99 2.76 1xyuA6 GLN 186 H -0.03 0.82 -0.09 -0.55 8.47 8.62 1xyuA6 GLN 186 HA -0.05 -0.02 0.36 -0.75 4.36 3.89 1xyuA6 GLN 186 HB2 -0.03 0.16 0.04 -0.04 2.15 2.27 1xyuA6 GLN 186 HB3 0.06 0.02 -0.05 -0.04 2.02 2.02 1xyuA6 GLN 186 HG2 -0.20 -0.02 0.01 -0.04 2.40 2.15 1xyuA6 GLN 186 HG3 -0.42 -0.02 -0.02 -0.04 2.39 1.88 1xyuA6 GLN 186 HE21 -0.04 -0.01 0.13 -0.04 6.97 7.01 1xyuA6 GLN 186 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1xyuA6 HIS 187 H 0.07 0.45 -0.33 -0.55 8.41 8.06 1xyuA6 HIS 187 HA 0.04 0.05 0.56 -0.75 4.63 4.53 1xyuA6 HIS 187 HB2 -0.08 0.20 0.25 -0.04 3.26 3.60 1xyuA6 HIS 187 HB3 -0.28 -0.03 0.12 -0.04 3.20 2.97 1xyuA6 HIS 187 HD2 -0.03 -0.00 0.06 -0.04 6.97 6.95 1xyuA6 HIS 187 HE1 0.23 0.02 -0.08 -0.04 7.75 7.88 1xyuA6 THR 188 H 0.01 0.55 0.02 -0.55 8.28 8.32 1xyuA6 THR 188 HA 0.13 -0.01 0.36 -0.75 4.39 4.12 1xyuA6 THR 188 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 1xyuA6 THR 188 HG23 -0.20 -0.00 0.03 -0.04 1.22 1.01 1xyuA6 VAL 189 H 0.03 0.81 0.05 -0.55 8.24 8.58 1xyuA6 VAL 189 HA 0.02 -0.02 0.43 -0.75 4.13 3.81 1xyuA6 VAL 189 HB -0.00 0.10 0.13 -0.04 2.12 2.30 1xyuA6 VAL 189 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1xyuA6 VAL 189 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.84 1xyuA6 THR 190 H 0.07 0.50 -0.25 -0.55 8.28 8.05 1xyuA6 THR 190 HA 0.05 -0.02 0.42 -0.75 4.39 4.09 1xyuA6 THR 190 HB 0.10 0.19 0.28 -0.04 4.32 4.85 1xyuA6 THR 190 HG23 0.10 -0.02 -0.01 -0.04 1.22 1.24 1xyuA6 THR 191 H 0.13 0.35 -0.68 -0.55 8.28 7.54 1xyuA6 THR 191 HA 0.10 0.14 0.73 -0.75 4.39 4.61 1xyuA6 THR 191 HB 0.19 -0.00 0.14 -0.04 4.32 4.60 1xyuA6 THR 191 HG23 0.06 -0.04 -0.04 -0.04 1.22 1.16 1xyuA6 THR 192 H 0.06 0.56 0.02 -0.55 8.28 8.37 1xyuA6 THR 192 HA 0.04 -0.02 0.43 -0.75 4.39 4.08 1xyuA6 THR 192 HB 0.03 0.06 0.24 -0.04 4.32 4.60 1xyuA6 THR 192 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 1xyuA6 THR 193 H 0.03 0.28 -0.26 -0.55 8.28 7.78 1xyuA6 THR 193 HA 0.02 0.05 0.38 -0.75 4.39 4.09 1xyuA6 THR 193 HB 0.03 0.15 -0.00 -0.04 4.32 4.46 1xyuA6 THR 193 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1xyuA6 LYS 194 H 0.03 0.29 -0.81 -0.55 8.42 7.39 1xyuA6 LYS 194 HA 0.01 0.12 0.73 -0.75 4.32 4.43 1xyuA6 LYS 194 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 1xyuA6 LYS 194 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1xyuA6 LYS 194 HG2 0.02 0.07 -0.37 -0.04 1.46 1.14 1xyuA6 LYS 194 HG3 0.04 0.08 -0.08 -0.04 1.46 1.46 1xyuA6 LYS 194 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 1xyuA6 LYS 194 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1xyuA6 LYS 194 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1xyuA6 LYS 194 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1xyuA6 GLY 195 H 0.02 0.43 -0.06 -0.55 8.43 8.27 1xyuA6 GLY 195 HA2 0.02 -0.01 0.37 -0.51 4.01 3.87 1xyuA6 GLY 195 HA3 0.01 0.04 0.42 -0.51 4.01 3.97 1xyuA6 GLU 196 H 0.04 0.47 -0.23 -0.55 8.60 8.33 1xyuA6 GLU 196 HA 0.08 -0.03 0.16 -0.75 4.29 3.74 1xyuA6 GLU 196 HB2 0.04 0.12 -0.16 -0.04 2.09 2.06 1xyuA6 GLU 196 HB3 0.08 -0.15 0.10 -0.04 1.99 1.98 1xyuA6 GLU 196 HG2 0.10 0.05 -0.08 -0.04 2.34 2.37 1xyuA6 GLU 196 HG3 0.05 -0.02 -0.20 -0.04 2.34 2.13 1xyuA6 ASN 197 H 0.09 -0.13 0.14 -0.55 8.53 8.09 1xyuA6 ASN 197 HA -0.04 0.16 0.51 -0.75 4.76 4.65 1xyuA6 ASN 197 HB2 -0.12 0.22 -0.22 -0.04 2.88 2.73 1xyuA6 ASN 197 HB3 -0.34 -0.05 -0.10 -0.04 2.79 2.26 1xyuA6 ASN 197 HD21 -0.58 0.00 -0.19 -0.04 7.03 6.22 1xyuA6 ASN 197 HD22 -0.22 -0.04 -0.06 -0.04 7.74 7.39 1xyuA6 PHE 198 H 0.20 -0.04 0.15 -0.55 8.34 8.09 1xyuA6 PHE 198 HA 0.02 0.05 0.51 -0.75 4.62 4.45 1xyuA6 PHE 198 HB2 -0.02 -0.02 0.18 -0.04 3.15 3.25 1xyuA6 PHE 198 HB3 0.00 -0.03 -0.03 -0.04 3.06 2.96 1xyuA6 PHE 198 HD2 -0.01 -0.08 -0.03 -0.04 7.28 7.11 1xyuA6 PHE 198 HE2 -0.13 0.12 -0.03 -0.04 7.38 7.29 1xyuA6 PHE 198 HZ -0.94 0.09 -0.01 -0.04 7.32 6.41 1xyuA6 THR 199 H 0.12 0.16 0.28 -0.55 8.28 8.29 1xyuA6 THR 199 HA 0.07 0.23 0.64 -0.75 4.39 4.57 1xyuA6 THR 199 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 1xyuA6 THR 199 HG23 0.03 0.09 0.06 -0.04 1.22 1.35 1xyuA6 GLU 200 H 0.04 0.25 0.16 -0.55 8.60 8.49 1xyuA6 GLU 200 HA 0.03 0.13 0.25 -0.75 4.29 3.94 1xyuA6 GLU 200 HB2 0.01 0.01 0.19 -0.04 2.09 2.26 1xyuA6 GLU 200 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 1xyuA6 GLU 200 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1xyuA6 GLU 200 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1xyuA6 THR 201 H 0.04 0.12 -0.12 -0.55 8.28 7.77 1xyuA6 THR 201 HA 0.02 0.11 0.55 -0.75 4.39 4.32 1xyuA6 THR 201 HB 0.06 0.05 0.02 -0.04 4.32 4.41 1xyuA6 THR 201 HG23 0.05 0.01 0.00 -0.04 1.22 1.23 1xyuA6 ASP 202 H 0.16 0.16 -0.25 -0.55 8.40 7.92 1xyuA6 ASP 202 HA 0.32 0.07 0.38 -0.75 4.63 4.66 1xyuA6 ASP 202 HB2 0.33 0.06 0.07 -0.04 2.71 3.13 1xyuA6 ASP 202 HB3 0.45 0.11 0.04 -0.04 2.70 3.25 1xyuA6 ILE 203 H 0.12 0.53 -0.22 -0.55 8.25 8.13 1xyuA6 ILE 203 HA -0.05 0.06 0.42 -0.75 4.18 3.86 1xyuA6 ILE 203 HB 0.02 0.12 0.06 -0.04 1.89 2.06 1xyuA6 ILE 203 HG12 0.10 0.13 -0.25 -0.04 1.49 1.43 1xyuA6 ILE 203 HG13 0.02 -0.00 -0.09 -0.04 1.21 1.09 1xyuA6 ILE 203 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1xyuA6 ILE 203 HD13 -0.11 -0.00 -0.02 -0.04 0.88 0.70 1xyuA6 LYS 204 H 0.02 0.41 -0.17 -0.55 8.42 8.13 1xyuA6 LYS 204 HA -0.01 0.02 0.26 -0.75 4.32 3.84 1xyuA6 LYS 204 HB2 -0.02 0.04 0.15 -0.04 1.87 1.99 1xyuA6 LYS 204 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1xyuA6 LYS 204 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1xyuA6 LYS 204 HG3 0.00 0.16 0.10 -0.04 1.46 1.68 1xyuA6 LYS 204 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1xyuA6 LYS 204 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1xyuA6 LYS 204 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1xyuA6 LYS 204 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1xyuA6 ILE 205 H -0.05 0.50 -0.21 -0.55 8.25 7.94 1xyuA6 ILE 205 HA -0.15 0.01 0.60 -0.75 4.18 3.89 1xyuA6 ILE 205 HB -0.08 0.12 0.12 -0.04 1.89 2.01 1xyuA6 ILE 205 HG12 -1.09 -0.04 0.05 -0.04 1.49 0.37 1xyuA6 ILE 205 HG13 -0.23 0.08 0.07 -0.04 1.21 1.09 1xyuA6 ILE 205 HG23 -0.24 -0.00 -0.07 -0.04 0.93 0.58 1xyuA6 ILE 205 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.78 1xyuA6 MET 206 H -0.14 0.50 -0.14 -0.55 8.47 8.14 1xyuA6 MET 206 HA -0.31 0.06 0.60 -0.75 4.52 4.11 1xyuA6 MET 206 HB2 -0.10 0.03 0.13 -0.04 2.15 2.18 1xyuA6 MET 206 HB3 -0.12 0.11 0.25 -0.04 2.03 2.22 1xyuA6 MET 206 HG2 -0.10 -0.02 -0.15 -0.04 2.63 2.31 1xyuA6 MET 206 HG3 -0.04 -0.05 -0.09 -0.04 2.56 2.35 1xyuA6 MET 206 HE3 -0.70 -0.01 0.02 -0.04 2.10 1.36 1xyuA6 GLU 207 H -0.06 0.73 0.02 -0.55 8.60 8.75 1xyuA6 GLU 207 HA -0.02 -0.01 0.36 -0.75 4.29 3.87 1xyuA6 GLU 207 HB2 -0.01 0.10 0.22 -0.04 2.09 2.36 1xyuA6 GLU 207 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1xyuA6 GLU 207 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1xyuA6 GLU 207 HG3 -0.04 0.12 0.04 -0.04 2.34 2.41 1xyuA6 ARG 208 H 0.03 0.62 -0.06 -0.55 8.46 8.49 1xyuA6 ARG 208 HA 0.03 -0.02 0.26 -0.75 4.34 3.86 1xyuA6 ARG 208 HB2 0.16 0.16 0.18 -0.04 1.90 2.36 1xyuA6 ARG 208 HB3 0.12 0.04 0.04 -0.04 1.80 1.96 1xyuA6 ARG 208 HG2 -0.03 -0.00 -0.02 -0.04 1.67 1.58 1xyuA6 ARG 208 HG3 0.04 -0.05 0.08 -0.04 1.67 1.70 1xyuA6 ARG 208 HD2 0.06 -0.03 0.02 -0.04 3.22 3.23 1xyuA6 ARG 208 HD3 0.20 0.01 0.02 -0.04 3.22 3.41 1xyuA6 VAL 209 H -0.02 0.42 -0.33 -0.55 8.24 7.76 1xyuA6 VAL 209 HA -0.01 -0.03 0.56 -0.75 4.13 3.90 1xyuA6 VAL 209 HB -0.05 0.21 0.23 -0.04 2.12 2.47 1xyuA6 VAL 209 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.91 1xyuA6 VAL 209 HG23 0.09 -0.00 0.05 -0.04 0.95 1.05 1xyuA6 VAL 210 H -0.00 0.73 0.01 -0.55 8.24 8.42 1xyuA6 VAL 210 HA 0.02 -0.00 0.33 -0.75 4.13 3.73 1xyuA6 VAL 210 HB 0.01 0.09 0.15 -0.04 2.12 2.33 1xyuA6 VAL 210 HG13 0.03 -0.04 -0.05 -0.04 0.97 0.87 1xyuA6 VAL 210 HG23 0.03 0.03 -0.01 -0.04 0.95 0.95 1xyuA6 GLU 211 H 0.01 0.73 -0.20 -0.55 8.60 8.60 1xyuA6 GLU 211 HA 0.03 -0.03 0.35 -0.75 4.29 3.89 1xyuA6 GLU 211 HB2 0.02 0.12 0.10 -0.04 2.09 2.30 1xyuA6 GLU 211 HB3 0.02 0.08 0.13 -0.04 1.99 2.17 1xyuA6 GLU 211 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.27 1xyuA6 GLU 211 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 1xyuA6 GLN 212 H 0.00 0.52 -0.05 -0.55 8.47 8.39 1xyuA6 GLN 212 HA 0.00 -0.02 0.36 -0.75 4.36 3.95 1xyuA6 GLN 212 HB2 -0.01 0.12 0.17 -0.04 2.15 2.39 1xyuA6 GLN 212 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.01 1xyuA6 GLN 212 HG2 -0.02 0.23 0.14 -0.04 2.40 2.71 1xyuA6 GLN 212 HG3 -0.07 0.00 0.02 -0.04 2.39 2.30 1xyuA6 GLN 212 HE21 -0.08 0.05 0.01 -0.04 6.97 6.92 1xyuA6 GLN 212 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 1xyuA6 MET 213 H 0.01 0.60 -0.17 -0.55 8.47 8.36 1xyuA6 MET 213 HA -0.01 0.02 0.44 -0.75 4.52 4.22 1xyuA6 MET 213 HB2 0.01 0.06 0.02 -0.04 2.15 2.19 1xyuA6 MET 213 HB3 -0.00 -0.09 -0.08 -0.04 2.03 1.82 1xyuA6 MET 213 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.52 1xyuA6 MET 213 HG3 0.03 0.15 -0.11 -0.04 2.56 2.58 1xyuA6 MET 213 HE3 0.05 -0.06 -0.41 -0.04 2.10 1.63 1xyuA6 CYS 214 H 0.01 0.68 -0.16 -0.55 8.50 8.48 1xyuA6 CYS 214 HA -0.07 -0.04 0.53 -0.75 4.58 4.24 1xyuA6 CYS 214 HB2 0.04 0.11 0.26 -0.04 2.97 3.34 1xyuA6 CYS 214 HB3 0.05 0.20 0.24 -0.04 2.97 3.42 1xyuA6 ILE 215 H 0.03 0.55 -0.07 -0.55 8.25 8.21 1xyuA6 ILE 215 HA 0.14 -0.03 0.45 -0.75 4.18 3.99 1xyuA6 ILE 215 HB 0.02 0.16 0.18 -0.04 1.89 2.21 1xyuA6 ILE 215 HG12 0.06 -0.09 0.00 -0.04 1.49 1.43 1xyuA6 ILE 215 HG13 0.05 0.11 0.05 -0.04 1.21 1.38 1xyuA6 ILE 215 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1xyuA6 ILE 215 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1xyuA6 THR 216 H -0.01 0.55 -0.19 -0.55 8.28 8.09 1xyuA6 THR 216 HA -0.03 0.00 0.43 -0.75 4.39 4.04 1xyuA6 THR 216 HB -0.03 0.14 0.21 -0.04 4.32 4.60 1xyuA6 THR 216 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.10 1xyuA6 GLN 217 H -0.10 0.59 -0.10 -0.55 8.47 8.32 1xyuA6 GLN 217 HA -0.13 -0.03 0.42 -0.75 4.36 3.87 1xyuA6 GLN 217 HB2 -0.55 0.12 0.18 -0.04 2.15 1.86 1xyuA6 GLN 217 HB3 -1.25 -0.05 0.01 -0.04 2.02 0.69 1xyuA6 GLN 217 HG2 -0.17 0.23 0.08 -0.04 2.40 2.50 1xyuA6 GLN 217 HG3 -0.38 -0.02 0.01 -0.04 2.39 1.96 1xyuA6 GLN 217 HE21 0.02 -0.03 0.12 -0.04 6.97 7.04 1xyuA6 GLN 217 HE22 0.04 -0.09 0.10 -0.04 7.69 7.70 1xyuA6 TYR 218 H 0.06 0.68 -0.03 -0.55 8.29 8.45 1xyuA6 TYR 218 HA 0.15 -0.03 0.38 -0.75 4.56 4.31 1xyuA6 TYR 218 HB2 0.15 0.02 0.08 -0.04 3.06 3.27 1xyuA6 TYR 218 HB3 -0.04 0.20 0.13 -0.04 2.98 3.22 1xyuA6 TYR 218 HD2 -0.25 -0.01 0.01 -0.04 7.15 6.86 1xyuA6 TYR 218 HE2 -0.41 -0.04 -0.01 -0.04 6.85 6.35 1xyuA6 GLN 219 H -0.08 0.45 -0.43 -0.55 8.47 7.86 1xyuA6 GLN 219 HA -0.32 -0.02 0.57 -0.75 4.36 3.83 1xyuA6 GLN 219 HB2 -0.08 0.21 0.22 -0.04 2.15 2.45 1xyuA6 GLN 219 HB3 -0.10 -0.07 0.04 -0.04 2.02 1.84 1xyuA6 GLN 219 HG2 -0.23 -0.08 0.03 -0.04 2.40 2.08 1xyuA6 GLN 219 HG3 -0.20 0.10 0.04 -0.04 2.39 2.29 1xyuA6 GLN 219 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.81 1xyuA6 GLN 219 HE22 -0.03 -0.04 -0.06 -0.04 7.69 7.52 1xyuA6 ARG 220 H -0.04 0.57 0.08 -0.55 8.46 8.52 1xyuA6 ARG 220 HA -0.00 -0.00 0.38 -0.75 4.34 3.96 1xyuA6 ARG 220 HB2 0.02 0.06 0.19 -0.04 1.90 2.13 1xyuA6 ARG 220 HB3 0.03 -0.04 0.06 -0.04 1.80 1.81 1xyuA6 ARG 220 HG2 -0.03 0.10 -0.09 -0.04 1.67 1.61 1xyuA6 ARG 220 HG3 0.00 -0.06 -0.01 -0.04 1.67 1.57 1xyuA6 ARG 220 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.14 1xyuA6 ARG 220 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 1xyuA6 GLU 221 H 0.06 0.65 -0.10 -0.55 8.60 8.65 1xyuA6 GLU 221 HA 0.11 0.02 0.36 -0.75 4.29 4.03 1xyuA6 GLU 221 HB2 0.22 0.13 0.11 -0.04 2.09 2.51 1xyuA6 GLU 221 HB3 0.21 -0.09 -0.02 -0.04 1.99 2.05 1xyuA6 GLU 221 HG2 0.27 0.16 -0.07 -0.04 2.34 2.66 1xyuA6 GLU 221 HG3 0.43 -0.03 -0.05 -0.04 2.34 2.64 1xyuA6 SER 222 H -0.04 0.59 -0.02 -0.55 8.46 8.45 1xyuA6 SER 222 HA -0.12 -0.01 0.51 -0.75 4.49 4.11 1xyuA6 SER 222 HB2 -0.11 -0.01 0.16 -0.04 3.95 3.96 1xyuA6 SER 222 HB3 -0.19 0.20 0.30 -0.04 3.93 4.20 1xyuA6 GLN 223 H 0.02 0.63 -0.21 -0.55 8.47 8.36 1xyuA6 GLN 223 HA 0.11 -0.09 0.40 -0.75 4.36 4.02 1xyuA6 GLN 223 HB2 0.02 0.25 0.18 -0.04 2.15 2.57 1xyuA6 GLN 223 HB3 0.03 -0.07 0.10 -0.04 2.02 2.04 1xyuA6 GLN 223 HG2 0.03 -0.10 0.05 -0.04 2.40 2.34 1xyuA6 GLN 223 HG3 -0.01 0.17 0.08 -0.04 2.39 2.60 1xyuA6 GLN 223 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1xyuA6 GLN 223 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1xyuA6 ALA 224 H 0.04 0.33 -0.26 -0.55 8.40 7.96 1xyuA6 ALA 224 HA 0.02 0.03 0.59 -0.75 4.34 4.22 1xyuA6 ALA 224 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 1xyuA6 TYR 225 H 0.01 0.52 -0.00 -0.55 8.29 8.27 1xyuA6 TYR 225 HA -0.15 0.01 0.35 -0.75 4.56 4.02 1xyuA6 TYR 225 HB2 -0.27 0.03 0.11 -0.04 3.06 2.89 1xyuA6 TYR 225 HB3 -1.06 0.02 0.11 -0.04 2.98 2.01 1xyuA6 TYR 225 HD2 -0.38 -0.03 -0.06 -0.04 7.15 6.63 1xyuA6 TYR 225 HE2 0.02 -0.05 0.01 -0.04 6.85 6.78 1xyuA6 TYR 226 H -0.05 0.47 -0.10 -0.55 8.29 8.06 1xyuA6 TYR 226 HA 0.07 0.14 0.74 -0.75 4.56 4.75 1xyuA6 TYR 226 HB2 0.04 0.01 0.05 -0.04 3.06 3.12 1xyuA6 TYR 226 HB3 0.04 -0.08 -0.03 -0.04 2.98 2.87 1xyuA6 TYR 226 HD2 0.08 0.03 -0.08 -0.04 7.15 7.14 1xyuA6 TYR 226 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.82 1xyuA6 GLN 227 H 0.12 0.37 0.04 -0.55 8.47 8.45 1xyuA6 GLN 227 HA 0.07 -0.02 0.43 -0.75 4.36 4.09 1xyuA6 GLN 227 HB2 0.03 -0.06 0.07 -0.04 2.15 2.15 1xyuA6 GLN 227 HB3 0.03 0.16 0.20 -0.04 2.02 2.37 1xyuA6 GLN 227 HG2 0.01 0.26 -0.09 -0.04 2.40 2.53 1xyuA6 GLN 227 HG3 0.02 -0.02 -0.26 -0.04 2.39 2.09 1xyuA6 GLN 227 HE21 0.01 0.03 -0.12 -0.04 6.97 6.85 1xyuA6 GLN 227 HE22 0.01 -0.06 -0.10 -0.04 7.69 7.50 1xyuA6 ARG 228 H 0.06 0.07 0.00 -0.55 8.46 8.04 1xyuA6 ARG 228 HA 0.02 -0.05 0.26 -0.75 4.34 3.82 1xyuA6 ARG 228 HB2 0.02 -0.10 -0.04 -0.04 1.90 1.73 1xyuA6 ARG 228 HB3 0.02 0.25 0.09 -0.04 1.80 2.11 1xyuA6 ARG 228 HG2 0.01 0.04 0.12 -0.04 1.67 1.79 1xyuA6 ARG 228 HG3 0.00 -0.07 0.06 -0.04 1.67 1.63 1xyuA6 ARG 228 HD2 0.01 0.06 0.04 -0.04 3.22 3.28 1xyuA6 ARG 228 HD3 0.00 -0.04 0.03 -0.04 3.22 3.16 1xyuA6 GLY 229 H 0.07 0.30 -0.66 -0.55 8.43 7.60 1xyuA6 GLY 229 HA2 0.06 0.02 0.32 -0.51 4.01 3.91 1xyuA6 GLY 229 HA3 0.03 -0.05 0.44 -0.51 4.01 3.91 1xyuA6 ALA 230 H 0.03 0.49 -0.01 -0.55 8.40 8.37 1xyuA6 ALA 230 HA 0.01 -0.01 0.28 -0.75 4.34 3.87 1xyuA6 ALA 230 HB3 0.01 -0.02 0.16 -0.04 1.41 1.52 1xyuA6 SER 231 H 0.00 0.04 0.05 -0.55 8.46 8.01 1xyuA6 SER 231 HA 0.01 0.25 0.47 -0.75 4.49 4.45 1xyuA6 SER 231 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1xyuA6 SER 231 HB3 0.01 0.07 -0.03 -0.04 3.93 3.94