============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 8 0.840 13.168 -3.721 -3.961 -99.200 -91.000 HIS 20 0.900 -6.305 12.171 7.629 -99.200 -91.000 PHE 21 1.000 -7.734 7.519 0.297 -99.200 -91.000 TYR 25 0.840 -17.115 10.998 -1.649 -99.200 -91.000 TYR 29 0.840 -15.636 1.464 -1.774 -99.200 -91.000 TYR 30 0.840 -8.241 4.504 4.864 -99.200 -91.000 TYR 35 0.840 -10.931 -4.592 9.199 -99.200 -91.000 TYR 37 0.840 -6.020 -0.830 3.646 -99.200 -91.000 TYR 42 0.840 8.159 -7.327 0.853 -99.200 -91.000 TYR 43 0.840 13.553 -0.819 4.410 -99.200 -91.000 TYR 49 0.840 17.809 2.076 -5.024 -99.200 -91.000 PHE 55 1.000 11.569 3.876 -1.069 -99.200 -91.000 HIS 57 0.900 4.531 6.145 -9.081 -99.200 -91.000 HIS 67 0.900 -1.494 -6.651 0.408 -99.200 -91.000 PHE 78 1.000 -6.931 -4.899 -7.075 -99.200 -91.000 TYR 98 0.840 12.942 7.951 1.968 -99.200 -91.000 TYR 102 0.840 14.941 12.631 4.879 -99.200 -91.000 TYR 105 0.840 19.587 11.276 1.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyqA5 VAL 121 HA -0.02 -0.08 0.22 -0.75 4.13 3.50 1xyqA5 VAL 121 HB -0.03 0.03 -0.01 -0.04 2.12 2.06 1xyqA5 VAL 121 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.95 1xyqA5 VAL 121 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.85 1xyqA5 VAL 122 H -0.03 0.19 0.14 -0.55 8.24 8.00 1xyqA5 VAL 122 HA -0.09 0.15 0.72 -0.75 4.13 4.15 1xyqA5 VAL 122 HB -0.05 0.11 -0.22 -0.04 2.12 1.92 1xyqA5 VAL 122 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1xyqA5 VAL 122 HG23 -0.07 -0.03 0.02 -0.04 0.95 0.83 1xyqA5 GLY 123 H -0.07 -0.00 0.06 -0.55 8.43 7.87 1xyqA5 GLY 123 HA2 -0.03 0.21 0.81 -0.51 4.01 4.49 1xyqA5 GLY 123 HA3 -0.04 0.04 0.23 -0.51 4.01 3.72 1xyqA5 GLY 124 H -0.05 0.12 -0.04 -0.55 8.43 7.91 1xyqA5 GLY 124 HA2 -0.00 0.01 0.41 -0.51 4.01 3.91 1xyqA5 GLY 124 HA3 -0.00 0.17 0.44 -0.51 4.01 4.11 1xyqA5 LEU 125 H -0.04 0.12 0.17 -0.55 8.37 8.08 1xyqA5 LEU 125 HA -0.11 0.17 0.44 -0.75 4.35 4.10 1xyqA5 LEU 125 HB2 -0.25 -0.11 0.13 -0.04 1.64 1.38 1xyqA5 LEU 125 HB3 -0.90 0.09 0.01 -0.04 1.64 0.79 1xyqA5 LEU 125 HG -0.58 0.10 0.03 -0.04 1.64 1.14 1xyqA5 LEU 125 HD13 -0.27 0.03 0.01 -0.04 0.93 0.65 1xyqA5 LEU 125 HD23 -0.18 -0.03 0.07 -0.04 0.89 0.71 1xyqA5 GLY 126 H 0.15 -0.11 0.06 -0.55 8.43 7.98 1xyqA5 GLY 126 HA2 0.13 0.09 0.16 -0.51 4.01 3.88 1xyqA5 GLY 126 HA3 0.26 0.21 0.74 -0.51 4.01 4.71 1xyqA5 GLY 127 H 0.22 -0.23 0.21 -0.55 8.43 8.08 1xyqA5 GLY 127 HA2 0.04 0.06 0.38 -0.51 4.01 3.98 1xyqA5 GLY 127 HA3 0.02 0.17 0.68 -0.51 4.01 4.38 1xyqA5 TYR 128 H 0.35 -0.28 0.15 -0.55 8.29 7.95 1xyqA5 TYR 128 HA -0.11 0.32 0.50 -0.75 4.56 4.52 1xyqA5 TYR 128 HB2 0.02 -0.12 -0.00 -0.04 3.06 2.91 1xyqA5 TYR 128 HB3 0.10 0.05 -0.10 -0.04 2.98 2.98 1xyqA5 TYR 128 HD2 0.05 -0.15 -0.29 -0.04 7.15 6.72 1xyqA5 TYR 128 HE2 0.02 0.12 -0.24 -0.04 6.85 6.71 1xyqA5 MET 129 H -0.06 0.45 0.33 -0.55 8.47 8.64 1xyqA5 MET 129 HA 0.12 0.04 0.36 -0.75 4.52 4.29 1xyqA5 MET 129 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 1xyqA5 MET 129 HB3 -0.07 0.08 -0.04 -0.04 2.03 1.96 1xyqA5 MET 129 HG2 -0.77 0.02 0.02 -0.04 2.63 1.86 1xyqA5 MET 129 HG3 -0.06 0.04 -0.26 -0.04 2.56 2.24 1xyqA5 MET 129 HE3 -0.36 0.01 -0.15 -0.04 2.10 1.56 1xyqA5 LEU 130 H 0.07 0.16 0.13 -0.55 8.37 8.18 1xyqA5 LEU 130 HA -0.33 0.15 0.70 -0.75 4.35 4.12 1xyqA5 LEU 130 HB2 -0.18 -0.06 0.06 -0.04 1.64 1.42 1xyqA5 LEU 130 HB3 -0.03 0.01 0.13 -0.04 1.64 1.70 1xyqA5 LEU 130 HG -0.13 0.34 -0.10 -0.04 1.64 1.71 1xyqA5 LEU 130 HD13 -0.78 -0.02 -0.14 -0.04 0.93 -0.06 1xyqA5 LEU 130 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1xyqA5 GLY 131 H 0.03 0.40 0.27 -0.55 8.43 8.58 1xyqA5 GLY 131 HA2 0.14 0.07 0.50 -0.51 4.01 4.21 1xyqA5 GLY 131 HA3 0.01 -0.01 0.29 -0.51 4.01 3.80 1xyqA5 SER 132 H 0.01 0.08 0.12 -0.55 8.46 8.13 1xyqA5 SER 132 HA 0.01 0.10 0.44 -0.75 4.49 4.28 1xyqA5 SER 132 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 1xyqA5 SER 132 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.11 1xyqA5 ALA 133 H -0.01 0.20 0.12 -0.55 8.40 8.16 1xyqA5 ALA 133 HA -0.01 0.12 0.13 -0.75 4.34 3.83 1xyqA5 ALA 133 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 1xyqA5 MET 134 H 0.00 0.52 0.26 -0.55 8.47 8.71 1xyqA5 MET 134 HA 0.00 0.08 0.46 -0.75 4.52 4.31 1xyqA5 MET 134 HB2 -0.00 -0.10 0.18 -0.04 2.15 2.19 1xyqA5 MET 134 HB3 -0.01 0.02 -0.03 -0.04 2.03 1.97 1xyqA5 MET 134 HG2 -0.00 0.19 -0.05 -0.04 2.63 2.73 1xyqA5 MET 134 HG3 0.00 0.30 -0.15 -0.04 2.56 2.67 1xyqA5 MET 134 HE3 -0.04 0.03 -0.15 -0.04 2.10 1.89 1xyqA5 SER 135 H 0.01 0.13 0.14 -0.55 8.46 8.19 1xyqA5 SER 135 HA 0.02 0.12 0.73 -0.75 4.49 4.60 1xyqA5 SER 135 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 1xyqA5 SER 135 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 1xyqA5 ARG 136 H 0.04 0.05 0.11 -0.55 8.46 8.10 1xyqA5 ARG 136 HA 0.05 0.15 0.36 -0.75 4.34 4.14 1xyqA5 ARG 136 HB2 0.09 0.10 -0.00 -0.04 1.90 2.04 1xyqA5 ARG 136 HB3 0.08 0.09 0.06 -0.04 1.80 1.99 1xyqA5 ARG 136 HG2 0.03 0.00 -0.02 -0.04 1.67 1.64 1xyqA5 ARG 136 HG3 0.04 -0.07 0.10 -0.04 1.67 1.69 1xyqA5 ARG 136 HD2 0.05 0.10 -0.32 -0.04 3.22 3.01 1xyqA5 ARG 136 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1xyqA5 PRO 137 HA 0.02 0.07 0.62 -0.51 4.44 4.65 1xyqA5 PRO 137 HB2 -0.04 0.01 -0.19 -0.04 2.28 2.02 1xyqA5 PRO 137 HB3 -0.02 0.03 0.02 -0.04 2.02 2.02 1xyqA5 PRO 137 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.97 1xyqA5 PRO 137 HG3 -0.04 0.15 0.12 -0.04 2.03 2.21 1xyqA5 PRO 137 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1xyqA5 PRO 137 HD3 0.01 0.21 0.14 -0.04 3.65 3.96 1xyqA5 LEU 138 H 0.03 0.17 0.08 -0.55 8.37 8.11 1xyqA5 LEU 138 HA 0.04 0.11 0.75 -0.75 4.35 4.50 1xyqA5 LEU 138 HB2 0.13 -0.02 0.17 -0.04 1.64 1.87 1xyqA5 LEU 138 HB3 -0.06 0.02 0.02 -0.04 1.64 1.57 1xyqA5 LEU 138 HG 0.09 -0.02 0.02 -0.04 1.64 1.69 1xyqA5 LEU 138 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1xyqA5 LEU 138 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 1xyqA5 ILE 139 H -0.18 0.24 0.06 -0.55 8.25 7.82 1xyqA5 ILE 139 HA -0.36 0.14 0.72 -0.75 4.18 3.92 1xyqA5 ILE 139 HB -1.29 0.01 0.01 -0.04 1.89 0.57 1xyqA5 ILE 139 HG12 -0.20 0.12 -0.18 -0.04 1.49 1.19 1xyqA5 ILE 139 HG13 -0.42 0.04 -0.10 -0.04 1.21 0.68 1xyqA5 ILE 139 HG23 -1.62 -0.06 -0.10 -0.04 0.93 -0.89 1xyqA5 ILE 139 HD13 -0.28 0.02 -0.20 -0.04 0.88 0.37 1xyqA5 HIS 140 H -0.30 0.22 -0.06 -0.55 8.41 7.73 1xyqA5 HIS 140 HA -0.15 0.14 0.73 -0.75 4.63 4.60 1xyqA5 HIS 140 HB2 -0.12 0.04 0.08 -0.04 3.26 3.22 1xyqA5 HIS 140 HB3 -0.08 -0.01 0.05 -0.04 3.20 3.11 1xyqA5 HIS 140 HD2 -0.12 0.06 -0.23 -0.04 6.97 6.64 1xyqA5 HIS 140 HE1 -0.00 0.00 -0.08 -0.04 7.75 7.63 1xyqA5 PHE 141 H -0.39 0.21 -0.17 -0.55 8.34 7.43 1xyqA5 PHE 141 HA -0.09 0.10 0.33 -0.75 4.62 4.21 1xyqA5 PHE 141 HB2 -0.14 -0.12 0.04 -0.04 3.15 2.89 1xyqA5 PHE 141 HB3 -0.09 0.02 0.01 -0.04 3.06 2.96 1xyqA5 PHE 141 HD2 -0.19 0.00 -0.11 -0.04 7.28 6.93 1xyqA5 PHE 141 HE2 -0.51 0.10 -0.04 -0.04 7.38 6.88 1xyqA5 PHE 141 HZ -0.17 0.19 0.10 -0.04 7.32 7.39 1xyqA5 GLY 142 H 0.05 0.05 -0.35 -0.55 8.43 7.63 1xyqA5 GLY 142 HA2 0.01 0.07 0.18 -0.51 4.01 3.76 1xyqA5 GLY 142 HA3 0.01 0.23 0.74 -0.51 4.01 4.48 1xyqA5 SER 143 H -0.08 0.06 -0.05 -0.55 8.46 7.84 1xyqA5 SER 143 HA -0.34 0.24 0.76 -0.75 4.49 4.40 1xyqA5 SER 143 HB2 -0.35 -0.03 0.11 -0.04 3.95 3.64 1xyqA5 SER 143 HB3 -1.71 -0.16 0.05 -0.04 3.93 2.07 1xyqA5 ASP 144 H -0.30 0.30 0.15 -0.55 8.40 8.00 1xyqA5 ASP 144 HA -0.05 0.13 0.29 -0.75 4.63 4.25 1xyqA5 ASP 144 HB2 0.10 -0.02 0.05 -0.04 2.71 2.81 1xyqA5 ASP 144 HB3 0.05 0.08 0.03 -0.04 2.70 2.81 1xyqA5 TYR 145 H -0.86 0.02 -0.33 -0.55 8.29 6.57 1xyqA5 TYR 145 HA 0.04 0.19 0.47 -0.75 4.56 4.51 1xyqA5 TYR 145 HB2 -0.05 0.07 -0.01 -0.04 3.06 3.03 1xyqA5 TYR 145 HB3 -0.01 0.09 0.03 -0.04 2.98 3.06 1xyqA5 TYR 145 HD2 -0.04 0.05 -0.03 -0.04 7.15 7.10 1xyqA5 TYR 145 HE2 -0.02 0.07 0.03 -0.04 6.85 6.88 1xyqA5 GLU 146 H -0.47 0.05 -0.15 -0.55 8.60 7.48 1xyqA5 GLU 146 HA -0.03 0.10 0.50 -0.75 4.29 4.10 1xyqA5 GLU 146 HB2 -0.19 -0.00 0.13 -0.04 2.09 1.99 1xyqA5 GLU 146 HB3 -0.53 0.06 0.03 -0.04 1.99 1.51 1xyqA5 GLU 146 HG2 -0.12 -0.09 0.04 -0.04 2.34 2.13 1xyqA5 GLU 146 HG3 -0.14 0.05 0.01 -0.04 2.34 2.21 1xyqA5 ASP 147 H -0.05 0.43 -0.25 -0.55 8.40 7.99 1xyqA5 ASP 147 HA 0.23 0.04 0.27 -0.75 4.63 4.42 1xyqA5 ASP 147 HB2 0.04 -0.08 0.04 -0.04 2.71 2.68 1xyqA5 ASP 147 HB3 0.05 0.17 0.04 -0.04 2.70 2.92 1xyqA5 ARG 148 H 0.14 0.11 -0.67 -0.55 8.46 7.49 1xyqA5 ARG 148 HA 0.14 0.15 0.94 -0.75 4.34 4.81 1xyqA5 ARG 148 HB2 0.10 0.04 0.05 -0.04 1.90 2.06 1xyqA5 ARG 148 HB3 0.14 0.03 0.15 -0.04 1.80 2.08 1xyqA5 ARG 148 HG2 0.12 0.01 -0.12 -0.04 1.67 1.64 1xyqA5 ARG 148 HG3 0.08 -0.04 0.07 -0.04 1.67 1.74 1xyqA5 ARG 148 HD2 0.09 -0.01 0.00 -0.04 3.22 3.26 1xyqA5 ARG 148 HD3 0.07 0.01 -0.01 -0.04 3.22 3.25 1xyqA5 TYR 149 H 0.26 0.56 0.11 -0.55 8.29 8.67 1xyqA5 TYR 149 HA 0.04 0.07 0.35 -0.75 4.56 4.26 1xyqA5 TYR 149 HB2 0.05 0.11 0.17 -0.04 3.06 3.35 1xyqA5 TYR 149 HB3 0.00 -0.03 0.14 -0.04 2.98 3.04 1xyqA5 TYR 149 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 1xyqA5 TYR 149 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1xyqA5 TYR 150 H 0.32 0.49 -0.17 -0.55 8.29 8.38 1xyqA5 TYR 150 HA 0.12 0.11 0.51 -0.75 4.56 4.54 1xyqA5 TYR 150 HB2 0.24 -0.02 0.02 -0.04 3.06 3.26 1xyqA5 TYR 150 HB3 0.18 0.08 0.05 -0.04 2.98 3.25 1xyqA5 TYR 150 HD2 0.15 0.07 -0.05 -0.04 7.15 7.28 1xyqA5 TYR 150 HE2 -0.00 0.07 0.03 -0.04 6.85 6.91 1xyqA5 ARG 151 H 0.15 0.14 -0.48 -0.55 8.46 7.71 1xyqA5 ARG 151 HA -0.56 0.06 0.33 -0.75 4.34 3.42 1xyqA5 ARG 151 HB2 -0.08 -0.04 0.15 -0.04 1.90 1.88 1xyqA5 ARG 151 HB3 0.08 0.27 0.25 -0.04 1.80 2.36 1xyqA5 ARG 151 HG2 0.03 0.11 0.20 -0.04 1.67 1.97 1xyqA5 ARG 151 HG3 -0.00 -0.04 -0.13 -0.04 1.67 1.46 1xyqA5 ARG 151 HD2 0.10 0.11 0.09 -0.04 3.22 3.47 1xyqA5 ARG 151 HD3 0.06 -0.05 0.05 -0.04 3.22 3.24 1xyqA5 GLU 152 H -0.06 0.54 -0.11 -0.55 8.60 8.43 1xyqA5 GLU 152 HA -0.02 0.02 0.30 -0.75 4.29 3.84 1xyqA5 GLU 152 HB2 -0.08 0.13 0.07 -0.04 2.09 2.17 1xyqA5 GLU 152 HB3 -0.05 -0.02 0.10 -0.04 1.99 1.99 1xyqA5 GLU 152 HG2 0.02 -0.03 0.04 -0.04 2.34 2.32 1xyqA5 GLU 152 HG3 0.03 -0.04 0.00 -0.04 2.34 2.29 1xyqA5 ASN 153 H -0.37 0.27 -0.88 -0.55 8.53 7.00 1xyqA5 ASN 153 HA -0.58 0.14 0.74 -0.75 4.76 4.30 1xyqA5 ASN 153 HB2 -0.32 0.07 -0.01 -0.04 2.88 2.58 1xyqA5 ASN 153 HB3 -0.38 -0.04 0.14 -0.04 2.79 2.46 1xyqA5 ASN 153 HD21 -0.24 0.13 -0.13 -0.04 7.03 6.75 1xyqA5 ASN 153 HD22 -0.20 -0.03 -0.13 -0.04 7.74 7.34 1xyqA5 MET 154 H -0.80 0.53 0.07 -0.55 8.47 7.72 1xyqA5 MET 154 HA -0.73 0.08 0.29 -0.75 4.52 3.40 1xyqA5 MET 154 HB2 -0.34 -0.02 0.19 -0.04 2.15 1.93 1xyqA5 MET 154 HB3 -0.18 -0.00 0.05 -0.04 2.03 1.85 1xyqA5 MET 154 HG2 -0.56 0.03 0.08 -0.04 2.63 2.14 1xyqA5 MET 154 HG3 -0.39 0.13 0.25 -0.04 2.56 2.51 1xyqA5 MET 154 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 1xyqA5 TYR 155 H -1.56 0.10 -0.14 -0.55 8.29 6.14 1xyqA5 TYR 155 HA -0.06 0.08 0.36 -0.75 4.56 4.18 1xyqA5 TYR 155 HB2 -0.06 0.04 0.00 -0.04 3.06 3.00 1xyqA5 TYR 155 HB3 -0.06 -0.02 0.09 -0.04 2.98 2.95 1xyqA5 TYR 155 HD2 -0.09 0.02 -0.06 -0.04 7.15 6.99 1xyqA5 TYR 155 HE2 -0.09 0.03 0.01 -0.04 6.85 6.76 1xyqA5 ARG 156 H -0.58 0.44 -0.56 -0.55 8.46 7.20 1xyqA5 ARG 156 HA 0.00 0.06 0.57 -0.75 4.34 4.22 1xyqA5 ARG 156 HB2 -0.34 0.11 0.07 -0.04 1.90 1.69 1xyqA5 ARG 156 HB3 -0.05 -0.06 0.11 -0.04 1.80 1.76 1xyqA5 ARG 156 HG2 -0.28 -0.10 -0.05 -0.04 1.67 1.19 1xyqA5 ARG 156 HG3 -0.15 -0.04 0.07 -0.04 1.67 1.51 1xyqA5 ARG 156 HD2 0.07 0.05 -0.06 -0.04 3.22 3.24 1xyqA5 ARG 156 HD3 0.23 -0.04 -0.06 -0.04 3.22 3.30 1xyqA5 TYR 157 H -0.33 0.38 -0.07 -0.55 8.29 7.71 1xyqA5 TYR 157 HA -0.01 0.03 0.68 -0.75 4.56 4.50 1xyqA5 TYR 157 HB2 -0.04 0.09 0.09 -0.04 3.06 3.16 1xyqA5 TYR 157 HB3 -0.05 -0.03 0.14 -0.04 2.98 2.99 1xyqA5 TYR 157 HD2 -0.05 0.02 0.05 -0.04 7.15 7.13 1xyqA5 TYR 157 HE2 -0.16 -0.06 -0.05 -0.04 6.85 6.54 1xyqA5 PRO 158 HA 0.12 0.14 0.58 -0.51 4.44 4.77 1xyqA5 PRO 158 HB2 0.06 -0.17 0.12 -0.04 2.28 2.25 1xyqA5 PRO 158 HB3 0.20 0.04 0.11 -0.04 2.02 2.33 1xyqA5 PRO 158 HG2 -0.03 0.10 0.05 -0.04 2.03 2.11 1xyqA5 PRO 158 HG3 -0.07 -0.02 0.08 -0.04 2.03 1.98 1xyqA5 PRO 158 HD2 -0.07 0.03 0.20 -0.04 3.68 3.80 1xyqA5 PRO 158 HD3 -0.37 0.14 0.20 -0.04 3.65 3.58 1xyqA5 ASN 159 H 0.05 0.10 0.16 -0.55 8.53 8.30 1xyqA5 ASN 159 HA 0.03 0.19 0.67 -0.75 4.76 4.91 1xyqA5 ASN 159 HB2 0.03 -0.01 0.12 -0.04 2.88 2.98 1xyqA5 ASN 159 HB3 0.02 -0.20 0.19 -0.04 2.79 2.76 1xyqA5 ASN 159 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 1xyqA5 ASN 159 HD22 0.03 -0.04 0.01 -0.04 7.74 7.69 1xyqA5 GLN 160 H 0.02 0.02 -0.05 -0.55 8.47 7.91 1xyqA5 GLN 160 HA -0.03 0.12 0.65 -0.75 4.36 4.35 1xyqA5 GLN 160 HB2 -0.06 -0.03 -0.08 -0.04 2.15 1.94 1xyqA5 GLN 160 HB3 -0.10 0.00 -0.04 -0.04 2.02 1.84 1xyqA5 GLN 160 HG2 -0.02 0.22 -0.59 -0.04 2.40 1.96 1xyqA5 GLN 160 HG3 -0.00 -0.22 -0.49 -0.04 2.39 1.63 1xyqA5 GLN 160 HE21 -0.01 0.55 0.12 -0.04 6.97 7.59 1xyqA5 GLN 160 HE22 0.01 -0.13 0.03 -0.04 7.69 7.56 1xyqA5 VAL 161 H -0.07 0.24 0.17 -0.55 8.24 8.03 1xyqA5 VAL 161 HA -0.00 0.11 0.59 -0.75 4.13 4.07 1xyqA5 VAL 161 HB 0.09 0.06 -0.05 -0.04 2.12 2.18 1xyqA5 VAL 161 HG13 0.00 0.03 -0.22 -0.04 0.97 0.74 1xyqA5 VAL 161 HG23 0.03 -0.01 -0.38 -0.04 0.95 0.55 1xyqA5 TYR 162 H 0.27 0.19 0.12 -0.55 8.29 8.32 1xyqA5 TYR 162 HA 0.22 0.35 0.84 -0.75 4.56 5.21 1xyqA5 TYR 162 HB2 0.15 0.03 -0.00 -0.04 3.06 3.19 1xyqA5 TYR 162 HB3 0.24 -0.07 -0.11 -0.04 2.98 3.01 1xyqA5 TYR 162 HD2 0.08 -0.06 -0.16 -0.04 7.15 6.97 1xyqA5 TYR 162 HE2 0.05 0.00 -0.05 -0.04 6.85 6.82 1xyqA5 TYR 163 H 0.22 0.48 0.36 -0.55 8.29 8.80 1xyqA5 TYR 163 HA 0.29 0.08 0.83 -0.75 4.56 5.01 1xyqA5 TYR 163 HB2 0.19 0.06 0.01 -0.04 3.06 3.27 1xyqA5 TYR 163 HB3 0.20 -0.04 -0.27 -0.04 2.98 2.83 1xyqA5 TYR 163 HD2 -0.05 0.13 -0.07 -0.04 7.15 7.12 1xyqA5 TYR 163 HE2 -0.04 -0.03 -0.20 -0.04 6.85 6.54 1xyqA5 ARG 164 H -0.01 0.12 0.12 -0.55 8.46 8.14 1xyqA5 ARG 164 HA -0.44 0.33 0.76 -0.75 4.34 4.24 1xyqA5 ARG 164 HB2 -0.94 0.11 -0.07 -0.04 1.90 0.97 1xyqA5 ARG 164 HB3 -0.59 0.01 -0.15 -0.04 1.80 1.03 1xyqA5 ARG 164 HG2 -1.65 -0.02 -0.23 -0.04 1.67 -0.28 1xyqA5 ARG 164 HG3 -1.74 -0.13 -0.29 -0.04 1.67 -0.53 1xyqA5 ARG 164 HD2 -0.45 -0.01 -0.12 -0.04 3.22 2.60 1xyqA5 ARG 164 HD3 -0.34 0.05 -0.03 -0.04 3.22 2.86 1xyqA5 PRO 165 HA -0.11 0.16 0.50 -0.51 4.44 4.49 1xyqA5 PRO 165 HB2 0.01 -0.15 0.19 -0.04 2.28 2.29 1xyqA5 PRO 165 HB3 -0.04 0.11 0.12 -0.04 2.02 2.17 1xyqA5 PRO 165 HG2 0.18 -0.11 -0.00 -0.04 2.03 2.05 1xyqA5 PRO 165 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 1xyqA5 PRO 165 HD2 -0.19 0.07 0.12 -0.04 3.68 3.64 1xyqA5 PRO 165 HD3 -0.16 0.29 0.17 -0.04 3.65 3.91 1xyqA5 VAL 166 H -0.03 0.15 0.11 -0.55 8.24 7.92 1xyqA5 VAL 166 HA 0.08 0.28 0.63 -0.75 4.13 4.37 1xyqA5 VAL 166 HB -0.26 0.14 0.03 -0.04 2.12 1.98 1xyqA5 VAL 166 HG13 -0.33 0.01 -0.14 -0.04 0.97 0.47 1xyqA5 VAL 166 HG23 -0.33 -0.00 -0.08 -0.04 0.95 0.49 1xyqA5 ASP 167 H 0.18 0.07 -0.12 -0.55 8.40 7.99 1xyqA5 ASP 167 HA 0.03 0.10 0.24 -0.75 4.63 4.25 1xyqA5 ASP 167 HB2 0.05 0.03 0.10 -0.04 2.71 2.85 1xyqA5 ASP 167 HB3 0.12 -0.04 0.12 -0.04 2.70 2.86 1xyqA5 GLN 168 H -0.60 0.12 -0.06 -0.55 8.47 7.38 1xyqA5 GLN 168 HA -0.28 0.10 0.47 -0.75 4.36 3.90 1xyqA5 GLN 168 HB2 -0.69 -0.01 0.08 -0.04 2.15 1.49 1xyqA5 GLN 168 HB3 -2.19 0.04 -0.03 -0.04 2.02 -0.20 1xyqA5 GLN 168 HG2 -0.27 -0.01 0.12 -0.04 2.40 2.21 1xyqA5 GLN 168 HG3 -0.23 -0.00 0.07 -0.04 2.39 2.18 1xyqA5 GLN 168 HE21 -0.09 -0.01 0.02 -0.04 6.97 6.85 1xyqA5 GLN 168 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1xyqA5 TYR 169 H 0.01 0.27 -1.20 -0.55 8.29 6.82 1xyqA5 TYR 169 HA 0.05 0.13 0.01 -0.75 4.56 3.99 1xyqA5 TYR 169 HB2 0.02 0.03 0.03 -0.04 3.06 3.09 1xyqA5 TYR 169 HB3 0.12 0.10 -0.05 -0.04 2.98 3.11 1xyqA5 TYR 169 HD2 0.02 -0.02 -0.36 -0.04 7.15 6.75 1xyqA5 TYR 169 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 1xyqA5 SER 170 H 0.05 0.23 -0.05 -0.55 8.46 8.15 1xyqA5 SER 170 HA 0.07 0.14 0.11 -0.75 4.49 4.05 1xyqA5 SER 170 HB2 0.07 -0.11 0.12 -0.04 3.95 3.99 1xyqA5 SER 170 HB3 0.11 -0.01 0.01 -0.04 3.93 4.01 1xyqA5 ASN 171 H 0.08 0.07 0.03 -0.55 8.53 8.16 1xyqA5 ASN 171 HA 0.08 0.15 0.76 -0.75 4.76 5.00 1xyqA5 ASN 171 HB2 0.04 -0.09 0.00 -0.04 2.88 2.80 1xyqA5 ASN 171 HB3 0.03 -0.11 0.10 -0.04 2.79 2.77 1xyqA5 ASN 171 HD21 0.05 0.00 0.07 -0.04 7.03 7.11 1xyqA5 ASN 171 HD22 0.05 0.05 0.02 -0.04 7.74 7.81 1xyqA5 GLN 172 H 0.02 0.16 0.13 -0.55 8.47 8.23 1xyqA5 GLN 172 HA 0.01 0.25 0.32 -0.75 4.36 4.18 1xyqA5 GLN 172 HB2 -0.13 0.08 0.13 -0.04 2.15 2.19 1xyqA5 GLN 172 HB3 -0.11 -0.03 -0.02 -0.04 2.02 1.82 1xyqA5 GLN 172 HG2 -0.18 -0.17 0.12 -0.04 2.40 2.14 1xyqA5 GLN 172 HG3 -0.95 0.11 0.04 -0.04 2.39 1.55 1xyqA5 GLN 172 HE21 -1.51 0.04 0.01 -0.04 6.97 5.47 1xyqA5 GLN 172 HE22 -0.29 0.02 0.01 -0.04 7.69 7.40 1xyqA5 ASN 173 H -0.00 0.07 -0.33 -0.55 8.53 7.72 1xyqA5 ASN 173 HA -0.08 0.06 0.25 -0.75 4.76 4.24 1xyqA5 ASN 173 HB2 -0.03 0.02 0.08 -0.04 2.88 2.91 1xyqA5 ASN 173 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 1xyqA5 ASN 173 HD21 -0.12 -0.01 0.01 -0.04 7.03 6.88 1xyqA5 ASN 173 HD22 -0.22 0.03 -0.00 -0.04 7.74 7.51 1xyqA5 SER 174 H 0.05 0.18 -0.22 -0.55 8.46 7.92 1xyqA5 SER 174 HA 0.07 0.05 0.45 -0.75 4.49 4.31 1xyqA5 SER 174 HB2 0.10 0.03 0.06 -0.04 3.95 4.09 1xyqA5 SER 174 HB3 0.12 0.06 0.14 -0.04 3.93 4.21 1xyqA5 PHE 175 H 0.04 0.29 -1.06 -0.55 8.34 7.06 1xyqA5 PHE 175 HA -0.01 0.13 0.44 -0.75 4.62 4.42 1xyqA5 PHE 175 HB2 0.00 0.14 0.04 -0.04 3.15 3.29 1xyqA5 PHE 175 HB3 -0.10 0.02 0.11 -0.04 3.06 3.04 1xyqA5 PHE 175 HD2 -0.32 -0.02 0.01 -0.04 7.28 6.92 1xyqA5 PHE 175 HE2 -0.08 -0.10 -0.05 -0.04 7.38 7.10 1xyqA5 PHE 175 HZ 0.09 0.07 -0.01 -0.04 7.32 7.43 1xyqA5 VAL 176 H -0.17 0.76 0.26 -0.55 8.24 8.55 1xyqA5 VAL 176 HA -0.71 0.05 0.32 -0.75 4.13 3.04 1xyqA5 VAL 176 HB -0.15 0.08 0.17 -0.04 2.12 2.18 1xyqA5 VAL 176 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 1xyqA5 VAL 176 HG23 -0.12 0.01 0.04 -0.04 0.95 0.84 1xyqA5 HIS 177 H -0.04 0.47 -0.03 -0.55 8.41 8.27 1xyqA5 HIS 177 HA -0.11 0.04 0.31 -0.75 4.63 4.12 1xyqA5 HIS 177 HB2 -0.06 0.16 0.16 -0.04 3.26 3.48 1xyqA5 HIS 177 HB3 -0.05 0.03 -0.03 -0.04 3.20 3.12 1xyqA5 HIS 177 HD2 -0.06 -0.02 -0.02 -0.04 6.97 6.82 1xyqA5 HIS 177 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 1xyqA5 ASP 178 H -0.07 0.22 -0.34 -0.55 8.40 7.66 1xyqA5 ASP 178 HA -0.02 0.06 0.64 -0.75 4.63 4.56 1xyqA5 ASP 178 HB2 0.02 0.05 -0.07 -0.04 2.71 2.66 1xyqA5 ASP 178 HB3 0.09 0.04 -0.12 -0.04 2.70 2.67 1xyqA5 CYS 179 H -0.32 0.45 -0.17 -0.55 8.50 7.92 1xyqA5 CYS 179 HA -0.00 0.10 0.46 -0.75 4.58 4.39 1xyqA5 CYS 179 HB2 -1.21 0.01 -0.02 -0.04 2.97 1.72 1xyqA5 CYS 179 HB3 -0.58 0.00 0.14 -0.04 2.97 2.48 1xyqA5 VAL 180 H -0.14 0.64 0.00 -0.55 8.24 8.19 1xyqA5 VAL 180 HA -0.04 0.04 0.51 -0.75 4.13 3.88 1xyqA5 VAL 180 HB -0.06 -0.04 0.06 -0.04 2.12 2.04 1xyqA5 VAL 180 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 1xyqA5 VAL 180 HG23 -0.05 0.03 0.10 -0.04 0.95 0.99 1xyqA5 ASN 181 H -0.09 0.31 -0.15 -0.55 8.53 8.05 1xyqA5 ASN 181 HA -0.08 -0.04 0.26 -0.75 4.76 4.14 1xyqA5 ASN 181 HB2 -0.11 0.07 0.17 -0.04 2.88 2.97 1xyqA5 ASN 181 HB3 -0.06 0.09 0.18 -0.04 2.79 2.96 1xyqA5 ASN 181 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.95 1xyqA5 ASN 181 HD22 -0.06 -0.02 -0.06 -0.04 7.74 7.56 1xyqA5 ILE 182 H -0.02 0.72 -0.12 -0.55 8.25 8.28 1xyqA5 ILE 182 HA -0.12 -0.02 0.30 -0.75 4.18 3.59 1xyqA5 ILE 182 HB 0.08 0.16 0.12 -0.04 1.89 2.21 1xyqA5 ILE 182 HG12 -0.04 0.07 0.08 -0.04 1.49 1.56 1xyqA5 ILE 182 HG13 -0.25 -0.05 -0.01 -0.04 1.21 0.86 1xyqA5 ILE 182 HG23 -0.43 -0.04 -0.01 -0.04 0.93 0.41 1xyqA5 ILE 182 HD13 -0.22 -0.02 -0.00 -0.04 0.88 0.59 1xyqA5 THR 183 H 0.03 0.47 -0.41 -0.55 8.28 7.82 1xyqA5 THR 183 HA 0.20 0.11 0.91 -0.75 4.39 4.86 1xyqA5 THR 183 HB 0.06 0.01 0.28 -0.04 4.32 4.64 1xyqA5 THR 183 HG23 0.17 0.00 0.06 -0.04 1.22 1.42 1xyqA5 VAL 184 H -0.01 0.71 0.23 -0.55 8.24 8.63 1xyqA5 VAL 184 HA -0.01 0.02 0.32 -0.75 4.13 3.70 1xyqA5 VAL 184 HB -0.06 0.08 -0.14 -0.04 2.12 1.97 1xyqA5 VAL 184 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 1xyqA5 VAL 184 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 1xyqA5 LYS 185 H -0.04 0.67 -0.22 -0.55 8.42 8.27 1xyqA5 LYS 185 HA -0.09 -0.05 0.36 -0.75 4.32 3.79 1xyqA5 LYS 185 HB2 -0.08 -0.00 0.07 -0.04 1.87 1.82 1xyqA5 LYS 185 HB3 -0.07 0.12 0.04 -0.04 1.79 1.83 1xyqA5 LYS 185 HG2 -0.07 0.02 -0.16 -0.04 1.46 1.21 1xyqA5 LYS 185 HG3 -0.07 -0.08 -0.00 -0.04 1.46 1.27 1xyqA5 LYS 185 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.51 1xyqA5 LYS 185 HD3 -0.08 -0.04 -0.05 -0.04 1.68 1.48 1xyqA5 LYS 185 HE2 -0.11 -0.05 -0.06 -0.04 2.99 2.73 1xyqA5 LYS 185 HE3 -0.11 0.12 -0.03 -0.04 2.99 2.92 1xyqA5 GLN 186 H 0.01 0.54 -0.20 -0.55 8.47 8.27 1xyqA5 GLN 186 HA -0.03 -0.02 0.47 -0.75 4.36 4.03 1xyqA5 GLN 186 HB2 0.12 0.21 0.22 -0.04 2.15 2.65 1xyqA5 GLN 186 HB3 0.01 -0.01 0.03 -0.04 2.02 2.02 1xyqA5 GLN 186 HG2 -0.05 -0.06 0.09 -0.04 2.40 2.33 1xyqA5 GLN 186 HG3 -0.04 0.08 0.13 -0.04 2.39 2.51 1xyqA5 GLN 186 HE21 0.08 -0.01 0.03 -0.04 6.97 7.03 1xyqA5 GLN 186 HE22 0.03 0.00 0.02 -0.04 7.69 7.70 1xyqA5 HIS 187 H 0.21 0.26 -0.13 -0.55 8.41 8.20 1xyqA5 HIS 187 HA 0.03 0.05 0.42 -0.75 4.63 4.37 1xyqA5 HIS 187 HB2 -0.00 -0.01 0.14 -0.04 3.26 3.35 1xyqA5 HIS 187 HB3 0.04 -0.03 0.14 -0.04 3.20 3.31 1xyqA5 HIS 187 HD2 0.12 0.01 0.07 -0.04 6.97 7.13 1xyqA5 HIS 187 HE1 0.08 -0.03 0.01 -0.04 7.75 7.76 1xyqA5 THR 188 H -0.06 0.35 -0.62 -0.55 8.28 7.40 1xyqA5 THR 188 HA -0.46 0.13 0.84 -0.75 4.39 4.15 1xyqA5 THR 188 HB -0.27 0.15 -0.06 -0.04 4.32 4.09 1xyqA5 THR 188 HG23 -0.16 -0.01 -0.06 -0.04 1.22 0.95 1xyqA5 VAL 189 H -0.06 0.68 0.29 -0.55 8.24 8.61 1xyqA5 VAL 189 HA -0.01 0.00 0.63 -0.75 4.13 4.00 1xyqA5 VAL 189 HB -0.02 -0.02 0.10 -0.04 2.12 2.13 1xyqA5 VAL 189 HG13 -0.05 0.01 0.01 -0.04 0.97 0.90 1xyqA5 VAL 189 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 1xyqA5 THR 190 H -0.02 0.65 0.17 -0.55 8.28 8.53 1xyqA5 THR 190 HA -0.01 0.03 0.32 -0.75 4.39 3.98 1xyqA5 THR 190 HB -0.05 0.05 0.04 -0.04 4.32 4.33 1xyqA5 THR 190 HG23 -0.04 -0.01 0.04 -0.04 1.22 1.17 1xyqA5 THR 191 H 0.06 0.04 -0.98 -0.55 8.28 6.85 1xyqA5 THR 191 HA 0.07 0.11 0.78 -0.75 4.39 4.60 1xyqA5 THR 191 HB 0.32 0.16 0.05 -0.04 4.32 4.81 1xyqA5 THR 191 HG23 0.12 -0.01 -0.05 -0.04 1.22 1.24 1xyqA5 THR 192 H 0.12 0.74 0.20 -0.55 8.28 8.79 1xyqA5 THR 192 HA 0.11 0.01 0.04 -0.75 4.39 3.80 1xyqA5 THR 192 HB 0.04 0.04 0.18 -0.04 4.32 4.54 1xyqA5 THR 192 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.08 1xyqA5 THR 193 H 0.03 0.57 -0.05 -0.55 8.28 8.28 1xyqA5 THR 193 HA 0.01 0.02 0.39 -0.75 4.39 4.06 1xyqA5 THR 193 HB 0.00 0.14 0.15 -0.04 4.32 4.57 1xyqA5 THR 193 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 1xyqA5 LYS 194 H 0.03 0.22 -0.60 -0.55 8.42 7.52 1xyqA5 LYS 194 HA 0.01 0.05 0.52 -0.75 4.32 4.15 1xyqA5 LYS 194 HB2 0.03 0.04 0.06 -0.04 1.87 1.95 1xyqA5 LYS 194 HB3 0.01 -0.06 0.10 -0.04 1.79 1.80 1xyqA5 LYS 194 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1xyqA5 LYS 194 HG3 0.02 0.08 -0.07 -0.04 1.46 1.45 1xyqA5 LYS 194 HD2 0.01 0.19 0.14 -0.04 1.69 1.99 1xyqA5 LYS 194 HD3 0.02 -0.07 0.09 -0.04 1.68 1.67 1xyqA5 LYS 194 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 1xyqA5 LYS 194 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1xyqA5 GLY 195 H 0.04 0.28 -0.21 -0.55 8.43 7.99 1xyqA5 GLY 195 HA2 0.03 0.06 0.24 -0.51 4.01 3.82 1xyqA5 GLY 195 HA3 0.02 0.10 0.65 -0.51 4.01 4.26 1xyqA5 GLU 196 H 0.04 0.42 -0.13 -0.55 8.60 8.39 1xyqA5 GLU 196 HA -0.02 0.02 0.53 -0.75 4.29 4.07 1xyqA5 GLU 196 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 1xyqA5 GLU 196 HB3 0.07 -0.04 0.09 -0.04 1.99 2.07 1xyqA5 GLU 196 HG2 -0.11 -0.02 -0.03 -0.04 2.34 2.15 1xyqA5 GLU 196 HG3 -0.17 0.07 -0.02 -0.04 2.34 2.17 1xyqA5 ASN 197 H 0.01 0.45 0.32 -0.55 8.53 8.76 1xyqA5 ASN 197 HA 0.16 0.07 0.41 -0.75 4.76 4.65 1xyqA5 ASN 197 HB2 0.06 -0.06 0.12 -0.04 2.88 2.95 1xyqA5 ASN 197 HB3 0.03 0.15 0.13 -0.04 2.79 3.06 1xyqA5 ASN 197 HD21 -0.06 -0.01 0.07 -0.04 7.03 6.99 1xyqA5 ASN 197 HD22 -0.05 -0.05 -0.08 -0.04 7.74 7.51 1xyqA5 PHE 198 H 0.19 0.21 0.14 -0.55 8.34 8.33 1xyqA5 PHE 198 HA 0.03 0.07 0.83 -0.75 4.62 4.79 1xyqA5 PHE 198 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 1xyqA5 PHE 198 HB3 0.02 0.02 -0.05 -0.04 3.06 3.01 1xyqA5 PHE 198 HD2 0.03 -0.13 -0.30 -0.04 7.28 6.83 1xyqA5 PHE 198 HE2 0.04 0.05 -0.05 -0.04 7.38 7.39 1xyqA5 PHE 198 HZ 0.06 0.08 0.04 -0.04 7.32 7.46 1xyqA5 THR 199 H 0.03 0.05 0.13 -0.55 8.28 7.94 1xyqA5 THR 199 HA 0.05 0.22 0.65 -0.75 4.39 4.56 1xyqA5 THR 199 HB 0.03 -0.09 0.22 -0.04 4.32 4.43 1xyqA5 THR 199 HG23 0.00 0.06 0.03 -0.04 1.22 1.27 1xyqA5 GLU 200 H 0.04 0.18 0.16 -0.55 8.60 8.43 1xyqA5 GLU 200 HA 0.06 0.18 0.61 -0.75 4.29 4.38 1xyqA5 GLU 200 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 1xyqA5 GLU 200 HB3 0.03 0.07 0.13 -0.04 1.99 2.18 1xyqA5 GLU 200 HG2 0.02 -0.05 0.09 -0.04 2.34 2.36 1xyqA5 GLU 200 HG3 0.02 -0.00 -0.21 -0.04 2.34 2.12 1xyqA5 THR 201 H 0.04 0.07 -0.09 -0.55 8.28 7.75 1xyqA5 THR 201 HA 0.02 0.16 0.41 -0.75 4.39 4.23 1xyqA5 THR 201 HB 0.04 0.03 0.05 -0.04 4.32 4.39 1xyqA5 THR 201 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 1xyqA5 ASP 202 H 0.08 0.03 -0.09 -0.55 8.40 7.88 1xyqA5 ASP 202 HA 0.13 0.10 0.22 -0.75 4.63 4.33 1xyqA5 ASP 202 HB2 0.03 -0.15 0.13 -0.04 2.71 2.67 1xyqA5 ASP 202 HB3 -0.04 0.17 0.01 -0.04 2.70 2.81 1xyqA5 VAL 203 H 0.21 0.13 -0.55 -0.55 8.24 7.47 1xyqA5 VAL 203 HA 0.15 0.14 0.59 -0.75 4.13 4.26 1xyqA5 VAL 203 HB 0.01 -0.03 -0.04 -0.04 2.12 2.03 1xyqA5 VAL 203 HG13 0.04 0.05 -0.04 -0.04 0.97 0.98 1xyqA5 VAL 203 HG23 0.07 0.01 0.02 -0.04 0.95 1.01 1xyqA5 LYS 204 H 0.08 0.36 -0.15 -0.55 8.42 8.16 1xyqA5 LYS 204 HA 0.06 -0.04 0.22 -0.75 4.32 3.81 1xyqA5 LYS 204 HB2 0.05 0.12 0.24 -0.04 1.87 2.23 1xyqA5 LYS 204 HB3 0.09 -0.05 0.04 -0.04 1.79 1.83 1xyqA5 LYS 204 HG2 0.06 -0.05 0.05 -0.04 1.46 1.48 1xyqA5 LYS 204 HG3 0.05 0.01 0.12 -0.04 1.46 1.60 1xyqA5 LYS 204 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1xyqA5 LYS 204 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 1xyqA5 LYS 204 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 1xyqA5 LYS 204 HE3 0.04 -0.00 0.07 -0.04 2.99 3.05 1xyqA5 MET 205 H 0.09 0.45 -0.42 -0.55 8.47 8.04 1xyqA5 MET 205 HA 0.21 0.00 0.53 -0.75 4.52 4.51 1xyqA5 MET 205 HB2 0.15 0.13 0.06 -0.04 2.15 2.45 1xyqA5 MET 205 HB3 0.20 0.01 -0.02 -0.04 2.03 2.18 1xyqA5 MET 205 HG2 -0.20 -0.09 -0.04 -0.04 2.63 2.25 1xyqA5 MET 205 HG3 0.06 0.10 -0.15 -0.04 2.56 2.52 1xyqA5 MET 205 HE3 -0.37 -0.01 0.01 -0.04 2.10 1.69 1xyqA5 ILE 206 H 0.11 0.38 -0.03 -0.55 8.25 8.17 1xyqA5 ILE 206 HA -0.23 0.08 0.48 -0.75 4.18 3.76 1xyqA5 ILE 206 HB 0.05 0.05 0.18 -0.04 1.89 2.12 1xyqA5 ILE 206 HG12 0.34 0.01 0.05 -0.04 1.49 1.85 1xyqA5 ILE 206 HG13 0.24 0.05 0.16 -0.04 1.21 1.61 1xyqA5 ILE 206 HG23 -0.05 -0.01 0.02 -0.04 0.93 0.86 1xyqA5 ILE 206 HD13 0.32 -0.00 0.04 -0.04 0.88 1.20 1xyqA5 GLU 207 H 0.02 0.76 -0.06 -0.55 8.60 8.78 1xyqA5 GLU 207 HA -0.05 -0.01 0.31 -0.75 4.29 3.78 1xyqA5 GLU 207 HB2 0.02 0.02 -0.01 -0.04 2.09 2.08 1xyqA5 GLU 207 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 1xyqA5 GLU 207 HG2 -0.03 0.00 -0.05 -0.04 2.34 2.22 1xyqA5 GLU 207 HG3 0.00 -0.06 -0.35 -0.04 2.34 1.90 1xyqA5 ARG 208 H 0.05 0.63 -0.20 -0.55 8.46 8.38 1xyqA5 ARG 208 HA -0.06 -0.04 0.35 -0.75 4.34 3.83 1xyqA5 ARG 208 HB2 0.16 0.29 0.23 -0.04 1.90 2.54 1xyqA5 ARG 208 HB3 -0.25 0.01 -0.04 -0.04 1.80 1.49 1xyqA5 ARG 208 HG2 -0.59 -0.09 0.01 -0.04 1.67 0.96 1xyqA5 ARG 208 HG3 -0.21 -0.05 0.05 -0.04 1.67 1.42 1xyqA5 ARG 208 HD2 0.09 0.07 0.08 -0.04 3.22 3.43 1xyqA5 ARG 208 HD3 0.24 -0.04 0.02 -0.04 3.22 3.40 1xyqA5 VAL 209 H -0.13 0.36 -0.52 -0.55 8.24 7.41 1xyqA5 VAL 209 HA -0.13 0.01 0.44 -0.75 4.13 3.70 1xyqA5 VAL 209 HB -0.42 0.12 0.22 -0.04 2.12 2.01 1xyqA5 VAL 209 HG13 -0.45 0.01 0.03 -0.04 0.97 0.52 1xyqA5 VAL 209 HG23 -0.21 -0.01 0.05 -0.04 0.95 0.74 1xyqA5 VAL 210 H -0.13 0.63 0.08 -0.55 8.24 8.26 1xyqA5 VAL 210 HA -0.07 0.08 0.36 -0.75 4.13 3.74 1xyqA5 VAL 210 HB -0.08 0.00 0.16 -0.04 2.12 2.16 1xyqA5 VAL 210 HG13 -0.03 -0.02 0.04 -0.04 0.97 0.91 1xyqA5 VAL 210 HG23 -0.14 0.06 0.05 -0.04 0.95 0.88 1xyqA5 GLU 211 H -0.07 0.81 -0.13 -0.55 8.60 8.66 1xyqA5 GLU 211 HA -0.07 -0.05 0.31 -0.75 4.29 3.73 1xyqA5 GLU 211 HB2 -0.05 0.13 0.07 -0.04 2.09 2.20 1xyqA5 GLU 211 HB3 -0.07 0.13 0.11 -0.04 1.99 2.12 1xyqA5 GLU 211 HG2 -0.07 -0.06 -0.03 -0.04 2.34 2.14 1xyqA5 GLU 211 HG3 -0.05 -0.04 -0.01 -0.04 2.34 2.20 1xyqA5 GLN 212 H -0.08 0.57 -0.13 -0.55 8.47 8.29 1xyqA5 GLN 212 HA -0.05 -0.04 0.43 -0.75 4.36 3.95 1xyqA5 GLN 212 HB2 -0.08 0.23 0.23 -0.04 2.15 2.49 1xyqA5 GLN 212 HB3 -0.05 0.02 0.00 -0.04 2.02 1.96 1xyqA5 GLN 212 HG2 -0.07 -0.07 0.06 -0.04 2.40 2.28 1xyqA5 GLN 212 HG3 -0.09 0.00 0.00 -0.04 2.39 2.26 1xyqA5 GLN 212 HE21 -0.02 -0.06 0.15 -0.04 6.97 6.99 1xyqA5 GLN 212 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 1xyqA5 MET 213 H -0.04 0.52 -0.25 -0.55 8.47 8.15 1xyqA5 MET 213 HA -0.01 0.03 0.41 -0.75 4.52 4.20 1xyqA5 MET 213 HB2 -0.03 0.09 0.05 -0.04 2.15 2.22 1xyqA5 MET 213 HB3 -0.01 -0.06 -0.18 -0.04 2.03 1.74 1xyqA5 MET 213 HG2 -0.01 0.02 -0.13 -0.04 2.63 2.47 1xyqA5 MET 213 HG3 -0.02 -0.08 -0.05 -0.04 2.56 2.36 1xyqA5 MET 213 HE3 -0.01 -0.02 -0.31 -0.04 2.10 1.72 1xyqA5 CYS 214 H -0.01 0.72 -0.06 -0.55 8.50 8.60 1xyqA5 CYS 214 HA 0.12 0.00 0.33 -0.75 4.58 4.27 1xyqA5 CYS 214 HB2 -0.04 0.15 0.21 -0.04 2.97 3.25 1xyqA5 CYS 214 HB3 -0.09 -0.10 0.04 -0.04 2.97 2.78 1xyqA5 ILE 215 H 0.02 0.70 -0.07 -0.55 8.25 8.35 1xyqA5 ILE 215 HA 0.10 -0.04 0.45 -0.75 4.18 3.95 1xyqA5 ILE 215 HB -0.01 0.19 0.19 -0.04 1.89 2.22 1xyqA5 ILE 215 HG12 -0.12 -0.08 0.04 -0.04 1.49 1.28 1xyqA5 ILE 215 HG13 -0.05 0.01 0.09 -0.04 1.21 1.21 1xyqA5 ILE 215 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1xyqA5 ILE 215 HD13 -0.07 -0.02 -0.07 -0.04 0.88 0.68 1xyqA5 THR 216 H 0.02 0.61 -0.09 -0.55 8.28 8.27 1xyqA5 THR 216 HA 0.02 -0.04 0.36 -0.75 4.39 3.97 1xyqA5 THR 216 HB -0.01 0.11 0.13 -0.04 4.32 4.51 1xyqA5 THR 216 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1xyqA5 GLN 217 H -0.00 0.49 -0.45 -0.55 8.47 7.95 1xyqA5 GLN 217 HA -0.23 0.08 0.72 -0.75 4.36 4.18 1xyqA5 GLN 217 HB2 -0.13 0.07 0.02 -0.04 2.15 2.07 1xyqA5 GLN 217 HB3 -0.15 0.07 0.05 -0.04 2.02 1.95 1xyqA5 GLN 217 HG2 -0.39 0.00 -0.04 -0.04 2.40 1.94 1xyqA5 GLN 217 HG3 -1.69 -0.01 -0.11 -0.04 2.39 0.54 1xyqA5 GLN 217 HE21 -0.59 0.05 -0.01 -0.04 6.97 6.38 1xyqA5 GLN 217 HE22 -0.12 -0.06 0.07 -0.04 7.69 7.53 1xyqA5 TYR 218 H 0.13 0.57 0.09 -0.55 8.29 8.53 1xyqA5 TYR 218 HA -0.28 0.06 0.41 -0.75 4.56 3.99 1xyqA5 TYR 218 HB2 -0.91 0.01 0.10 -0.04 3.06 2.22 1xyqA5 TYR 218 HB3 0.00 0.19 0.24 -0.04 2.98 3.38 1xyqA5 TYR 218 HD2 -0.50 0.14 -0.02 -0.04 7.15 6.73 1xyqA5 TYR 218 HE2 -0.30 0.06 -0.06 -0.04 6.85 6.50 1xyqA5 GLN 219 H 0.06 0.63 -0.29 -0.55 8.47 8.31 1xyqA5 GLN 219 HA -0.13 -0.07 0.32 -0.75 4.36 3.72 1xyqA5 GLN 219 HB2 0.03 0.18 0.07 -0.04 2.15 2.39 1xyqA5 GLN 219 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 1xyqA5 GLN 219 HG2 0.06 -0.09 0.04 -0.04 2.40 2.37 1xyqA5 GLN 219 HG3 0.16 0.06 -0.04 -0.04 2.39 2.53 1xyqA5 GLN 219 HE21 0.04 0.03 -0.14 -0.04 6.97 6.86 1xyqA5 GLN 219 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 1xyqA5 LYS 220 H -0.16 0.48 -0.67 -0.55 8.42 7.53 1xyqA5 LYS 220 HA -0.05 0.08 0.47 -0.75 4.32 4.06 1xyqA5 LYS 220 HB2 -0.13 0.11 0.05 -0.04 1.87 1.86 1xyqA5 LYS 220 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.78 1xyqA5 LYS 220 HG2 -0.11 0.16 0.09 -0.04 1.46 1.56 1xyqA5 LYS 220 HG3 -0.09 -0.04 0.07 -0.04 1.46 1.36 1xyqA5 LYS 220 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 1xyqA5 LYS 220 HD3 -0.04 0.06 -0.04 -0.04 1.68 1.62 1xyqA5 LYS 220 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1xyqA5 LYS 220 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 1xyqA5 GLU 221 H -0.20 0.43 -0.28 -0.55 8.60 8.00 1xyqA5 GLU 221 HA -0.07 0.14 0.69 -0.75 4.29 4.30 1xyqA5 GLU 221 HB2 -0.31 0.18 0.13 -0.04 2.09 2.06 1xyqA5 GLU 221 HB3 -0.13 -0.12 0.08 -0.04 1.99 1.78 1xyqA5 GLU 221 HG2 -0.02 -0.04 -0.28 -0.04 2.34 1.96 1xyqA5 GLU 221 HG3 0.04 0.08 -0.04 -0.04 2.34 2.39 1xyqA5 TYR 222 H -0.26 0.32 0.04 -0.55 8.29 7.84 1xyqA5 TYR 222 HA -0.17 0.04 0.39 -0.75 4.56 4.07 1xyqA5 TYR 222 HB2 -0.81 0.04 0.03 -0.04 3.06 2.28 1xyqA5 TYR 222 HB3 -0.22 0.12 0.19 -0.04 2.98 3.03 1xyqA5 TYR 222 HD2 0.07 0.03 -0.01 -0.04 7.15 7.20 1xyqA5 TYR 222 HE2 0.18 0.02 -0.01 -0.04 6.85 7.00 1xyqA5 GLU 223 H -0.02 0.50 -0.08 -0.55 8.60 8.46 1xyqA5 GLU 223 HA -0.17 0.07 0.30 -0.75 4.29 3.73 1xyqA5 GLU 223 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 1xyqA5 GLU 223 HB3 -0.00 0.02 0.09 -0.04 1.99 2.06 1xyqA5 GLU 223 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 1xyqA5 GLU 223 HG3 -0.04 -0.11 -0.26 -0.04 2.34 1.89 1xyqA5 ALA 224 H -0.05 0.15 -1.03 -0.55 8.40 6.92 1xyqA5 ALA 224 HA -0.04 0.14 0.73 -0.75 4.34 4.42 1xyqA5 ALA 224 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1xyqA5 TYR 225 H 0.04 0.25 -0.03 -0.55 8.29 8.01 1xyqA5 TYR 225 HA -0.07 0.07 0.53 -0.75 4.56 4.34 1xyqA5 TYR 225 HB2 -0.05 -0.04 0.05 -0.04 3.06 2.97 1xyqA5 TYR 225 HB3 -0.11 0.07 0.27 -0.04 2.98 3.17 1xyqA5 TYR 225 HD2 -0.04 -0.01 0.05 -0.04 7.15 7.10 1xyqA5 TYR 225 HE2 0.20 -0.02 -0.02 -0.04 6.85 6.97 1xyqA5 ALA 226 H -0.20 0.73 0.18 -0.55 8.40 8.55 1xyqA5 ALA 226 HA -0.48 0.05 0.39 -0.75 4.34 3.55 1xyqA5 ALA 226 HB3 -0.61 0.01 0.09 -0.04 1.41 0.86 1xyqA5 GLN 227 H -0.18 0.34 -0.75 -0.55 8.47 7.34 1xyqA5 GLN 227 HA -0.12 0.15 0.54 -0.75 4.36 4.16 1xyqA5 GLN 227 HB2 -0.09 0.02 -0.09 -0.04 2.15 1.95 1xyqA5 GLN 227 HB3 -0.07 -0.03 0.02 -0.04 2.02 1.90 1xyqA5 GLN 227 HG2 -0.11 -0.14 -0.53 -0.04 2.40 1.58 1xyqA5 GLN 227 HG3 -0.06 0.03 -0.07 -0.04 2.39 2.25 1xyqA5 GLN 227 HE21 -0.05 -0.04 0.05 -0.04 6.97 6.89 1xyqA5 GLN 227 HE22 -0.04 -0.08 0.04 -0.04 7.69 7.56 1xyqA5 ARG 228 H -0.16 0.01 -0.27 -0.55 8.46 7.48 1xyqA5 ARG 228 HA -0.07 0.17 0.68 -0.75 4.34 4.36 1xyqA5 ARG 228 HB2 -0.06 -0.03 0.02 -0.04 1.90 1.79 1xyqA5 ARG 228 HB3 -0.06 0.14 -0.12 -0.04 1.80 1.71 1xyqA5 ARG 228 HG2 -0.10 -0.00 -0.03 -0.04 1.67 1.51 1xyqA5 ARG 228 HG3 -0.08 -0.09 0.05 -0.04 1.67 1.51 1xyqA5 ARG 228 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1xyqA5 ARG 228 HD3 -0.05 0.05 -0.09 -0.04 3.22 3.09 1xyqA5 GLY 229 H -0.16 0.16 0.08 -0.55 8.43 7.96 1xyqA5 GLY 229 HA2 -0.21 0.01 0.35 -0.51 4.01 3.66 1xyqA5 GLY 229 HA3 -0.10 0.20 0.76 -0.51 4.01 4.36 1xyqA5 ALA 230 H -0.08 0.08 -0.12 -0.55 8.40 7.74 1xyqA5 ALA 230 HA -0.05 0.01 0.25 -0.75 4.34 3.80 1xyqA5 ALA 230 HB3 -0.06 0.04 0.06 -0.04 1.41 1.42 1xyqA5 SER 231 H -0.02 0.38 0.06 -0.55 8.46 8.34 1xyqA5 SER 231 HA -0.01 0.19 0.31 -0.75 4.49 4.22 1xyqA5 SER 231 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 1xyqA5 SER 231 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96