============================================================================= 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 3.942 -6.911 -9.102 -99.200 -91.000 HIS 20 0.900 -12.631 13.652 0.376 -99.200 -91.000 PHE 21 1.000 -14.714 5.515 0.579 -99.200 -91.000 TYR 25 0.840 -23.325 2.677 0.069 -99.200 -91.000 TYR 29 0.840 -19.742 -1.514 4.973 -99.200 -91.000 TYR 30 0.840 -12.571 3.845 5.004 -99.200 -91.000 TYR 35 0.840 -12.747 -5.101 11.471 -99.200 -91.000 TYR 37 0.840 -11.417 -2.646 3.456 -99.200 -91.000 TYR 42 0.840 2.363 -7.703 -1.051 -99.200 -91.000 TYR 43 0.840 6.142 -0.919 -3.007 -99.200 -91.000 HIS 48 0.900 13.986 -3.274 -11.871 -99.200 -91.000 TYR 49 0.840 6.794 -0.727 -13.519 -99.200 -91.000 PHE 55 1.000 6.624 2.651 -8.153 -99.200 -91.000 HIS 57 0.900 -3.712 -0.014 -13.940 -99.200 -91.000 HIS 67 0.900 -7.537 -8.203 2.070 -99.200 -91.000 PHE 78 1.000 -11.916 -10.282 0.358 -99.200 -91.000 TYR 98 0.840 6.274 7.208 -7.185 -99.200 -91.000 TYR 105 0.840 16.328 4.900 -8.199 -99.200 -91.000 TYR 106 0.840 12.941 11.658 -6.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA3 VAL 121 HA 0.04 -0.07 0.19 -0.75 4.13 3.53 1xyuA3 VAL 121 HB 0.02 -0.01 0.01 -0.04 2.12 2.10 1xyuA3 VAL 121 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 1xyuA3 VAL 121 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1xyuA3 VAL 122 H 0.05 0.17 0.00 -0.55 8.24 7.92 1xyuA3 VAL 122 HA 0.06 0.16 0.51 -0.75 4.13 4.11 1xyuA3 VAL 122 HB 0.05 -0.31 0.19 -0.04 2.12 2.02 1xyuA3 VAL 122 HG13 0.19 0.05 -0.21 -0.04 0.97 0.96 1xyuA3 VAL 122 HG23 0.03 0.09 0.09 -0.04 0.95 1.12 1xyuA3 GLY 123 H 0.02 0.73 -0.53 -0.55 8.43 8.11 1xyuA3 GLY 123 HA2 0.00 0.07 0.47 -0.51 4.01 4.04 1xyuA3 GLY 123 HA3 0.00 0.08 0.29 -0.51 4.01 3.88 1xyuA3 GLY 124 H -0.01 0.40 -0.10 -0.55 8.43 8.17 1xyuA3 GLY 124 HA2 -0.02 0.05 0.22 -0.51 4.01 3.74 1xyuA3 GLY 124 HA3 -0.04 0.11 0.51 -0.51 4.01 4.08 1xyuA3 LEU 125 H -0.05 0.10 -0.14 -0.55 8.37 7.74 1xyuA3 LEU 125 HA 0.00 0.14 0.56 -0.75 4.35 4.30 1xyuA3 LEU 125 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 1xyuA3 LEU 125 HB3 0.16 -0.09 0.03 -0.04 1.64 1.70 1xyuA3 LEU 125 HG -0.18 0.00 -0.04 -0.04 1.64 1.38 1xyuA3 LEU 125 HD13 -0.35 0.01 -0.07 -0.04 0.93 0.48 1xyuA3 LEU 125 HD23 -0.22 0.02 -0.04 -0.04 0.89 0.61 1xyuA3 GLY 126 H 0.02 0.24 0.14 -0.55 8.43 8.28 1xyuA3 GLY 126 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1xyuA3 GLY 126 HA3 0.00 0.06 0.30 -0.51 4.01 3.86 1xyuA3 GLY 127 H 0.02 0.10 -0.09 -0.55 8.43 7.91 1xyuA3 GLY 127 HA2 -0.08 0.05 0.43 -0.51 4.01 3.90 1xyuA3 GLY 127 HA3 -0.11 0.06 0.31 -0.51 4.01 3.76 1xyuA3 TYR 128 H 0.10 0.05 0.00 -0.55 8.29 7.90 1xyuA3 TYR 128 HA -0.18 0.13 0.58 -0.75 4.56 4.33 1xyuA3 TYR 128 HB2 -0.04 -0.12 0.01 -0.04 3.06 2.87 1xyuA3 TYR 128 HB3 -0.06 0.11 0.07 -0.04 2.98 3.05 1xyuA3 TYR 128 HD2 -0.10 -0.04 -0.17 -0.04 7.15 6.79 1xyuA3 TYR 128 HE2 -0.10 -0.00 -0.09 -0.04 6.85 6.62 1xyuA3 MET 129 H -0.16 0.75 0.42 -0.55 8.47 8.94 1xyuA3 MET 129 HA -0.07 0.12 0.73 -0.75 4.52 4.55 1xyuA3 MET 129 HB2 -0.18 0.02 0.13 -0.04 2.15 2.07 1xyuA3 MET 129 HB3 -0.17 0.06 -0.04 -0.04 2.03 1.83 1xyuA3 MET 129 HG2 -0.44 -0.03 -0.27 -0.04 2.63 1.85 1xyuA3 MET 129 HG3 -1.13 -0.06 -0.39 -0.04 2.56 0.94 1xyuA3 MET 129 HE3 -0.06 0.01 -0.02 -0.04 2.10 1.99 1xyuA3 LEU 130 H -0.17 0.39 0.21 -0.55 8.37 8.25 1xyuA3 LEU 130 HA -0.33 0.22 0.78 -0.75 4.35 4.26 1xyuA3 LEU 130 HB2 -0.34 -0.01 -0.22 -0.04 1.64 1.03 1xyuA3 LEU 130 HB3 -0.09 0.01 0.00 -0.04 1.64 1.52 1xyuA3 LEU 130 HG -0.16 0.03 -0.15 -0.04 1.64 1.32 1xyuA3 LEU 130 HD13 -0.06 -0.02 -0.36 -0.04 0.93 0.46 1xyuA3 LEU 130 HD23 -0.68 -0.03 -0.13 -0.04 0.89 0.01 1xyuA3 GLY 131 H 0.09 0.19 0.09 -0.55 8.43 8.25 1xyuA3 GLY 131 HA2 0.10 0.16 0.75 -0.51 4.01 4.52 1xyuA3 GLY 131 HA3 0.19 -0.03 0.40 -0.51 4.01 4.06 1xyuA3 SER 132 H 0.04 0.21 0.24 -0.55 8.46 8.41 1xyuA3 SER 132 HA 0.01 0.16 0.55 -0.75 4.49 4.45 1xyuA3 SER 132 HB2 0.02 0.08 -0.11 -0.04 3.95 3.90 1xyuA3 SER 132 HB3 0.02 0.03 0.02 -0.04 3.93 3.97 1xyuA3 ALA 133 H 0.01 0.12 0.16 -0.55 8.40 8.15 1xyuA3 ALA 133 HA 0.01 0.25 0.54 -0.75 4.34 4.39 1xyuA3 ALA 133 HB3 0.02 -0.00 -0.00 -0.04 1.41 1.39 1xyuA3 MET 134 H 0.02 0.58 0.32 -0.55 8.47 8.85 1xyuA3 MET 134 HA 0.02 0.07 0.77 -0.75 4.52 4.61 1xyuA3 MET 134 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 1xyuA3 MET 134 HB3 0.01 0.00 -0.23 -0.04 2.03 1.77 1xyuA3 MET 134 HG2 0.01 0.11 0.06 -0.04 2.63 2.77 1xyuA3 MET 134 HG3 0.02 0.25 -0.11 -0.04 2.56 2.68 1xyuA3 MET 134 HE3 -0.01 0.03 -0.01 -0.04 2.10 2.07 1xyuA3 SER 135 H 0.02 0.07 0.12 -0.55 8.46 8.12 1xyuA3 SER 135 HA 0.03 0.07 0.61 -0.75 4.49 4.44 1xyuA3 SER 135 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1xyuA3 SER 135 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 1xyuA3 ARG 136 H 0.04 0.07 0.13 -0.55 8.46 8.15 1xyuA3 ARG 136 HA 0.08 0.20 0.45 -0.75 4.34 4.31 1xyuA3 ARG 136 HB2 0.06 -0.03 0.10 -0.04 1.90 1.98 1xyuA3 ARG 136 HB3 0.14 -0.11 0.02 -0.04 1.80 1.82 1xyuA3 ARG 136 HG2 0.10 -0.02 -0.05 -0.04 1.67 1.66 1xyuA3 ARG 136 HG3 0.11 0.14 0.01 -0.04 1.67 1.89 1xyuA3 ARG 136 HD2 0.04 -0.07 0.04 -0.04 3.22 3.20 1xyuA3 ARG 136 HD3 0.07 0.07 -0.04 -0.04 3.22 3.27 1xyuA3 PRO 137 HA 0.03 0.11 0.13 -0.51 4.44 4.20 1xyuA3 PRO 137 HB2 0.01 -0.01 -0.08 -0.04 2.28 2.16 1xyuA3 PRO 137 HB3 0.01 0.02 0.00 -0.04 2.02 2.02 1xyuA3 PRO 137 HG2 0.08 -0.10 0.08 -0.04 2.03 2.05 1xyuA3 PRO 137 HG3 0.02 0.20 0.12 -0.04 2.03 2.33 1xyuA3 PRO 137 HD2 0.11 0.08 0.20 -0.04 3.68 4.03 1xyuA3 PRO 137 HD3 0.05 0.25 0.16 -0.04 3.65 4.06 1xyuA3 LEU 138 H 0.18 0.00 -0.55 -0.55 8.37 7.46 1xyuA3 LEU 138 HA 0.35 -0.09 0.29 -0.75 4.35 4.14 1xyuA3 LEU 138 HB2 0.07 0.12 -0.21 -0.04 1.64 1.59 1xyuA3 LEU 138 HB3 0.06 0.04 0.16 -0.04 1.64 1.87 1xyuA3 LEU 138 HG 0.05 -0.04 0.00 -0.04 1.64 1.62 1xyuA3 LEU 138 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 1xyuA3 LEU 138 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 1xyuA3 ILE 139 H 0.20 0.00 0.01 -0.55 8.25 7.91 1xyuA3 ILE 139 HA -0.16 0.16 0.27 -0.75 4.18 3.70 1xyuA3 ILE 139 HB -1.07 -0.06 -0.03 -0.04 1.89 0.68 1xyuA3 ILE 139 HG12 -0.14 -0.07 -0.09 -0.04 1.49 1.15 1xyuA3 ILE 139 HG13 -0.38 0.02 -0.11 -0.04 1.21 0.70 1xyuA3 ILE 139 HG23 -1.18 -0.02 -0.17 -0.04 0.93 -0.48 1xyuA3 ILE 139 HD13 -0.16 0.03 -0.18 -0.04 0.88 0.53 1xyuA3 HIS 140 H -0.08 0.19 -0.01 -0.55 8.41 7.96 1xyuA3 HIS 140 HA -0.10 0.12 0.76 -0.75 4.63 4.65 1xyuA3 HIS 140 HB2 -0.04 0.02 0.02 -0.04 3.26 3.21 1xyuA3 HIS 140 HB3 -0.07 0.09 -0.07 -0.04 3.20 3.11 1xyuA3 HIS 140 HD2 -0.16 -0.06 0.08 -0.04 6.97 6.79 1xyuA3 HIS 140 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.69 1xyuA3 PHE 141 H -0.16 0.16 -0.20 -0.55 8.34 7.59 1xyuA3 PHE 141 HA -0.15 0.18 0.66 -0.75 4.62 4.56 1xyuA3 PHE 141 HB2 -0.05 -0.15 -0.05 -0.04 3.15 2.86 1xyuA3 PHE 141 HB3 -0.13 -0.06 -0.02 -0.04 3.06 2.82 1xyuA3 PHE 141 HD2 -0.08 0.07 -0.08 -0.04 7.28 7.15 1xyuA3 PHE 141 HE2 -0.74 0.05 -0.03 -0.04 7.38 6.61 1xyuA3 PHE 141 HZ -0.35 0.13 0.05 -0.04 7.32 7.11 1xyuA3 GLY 142 H 0.17 0.05 -0.06 -0.55 8.43 8.05 1xyuA3 GLY 142 HA2 0.06 -0.01 0.23 -0.51 4.01 3.78 1xyuA3 GLY 142 HA3 0.02 0.16 0.34 -0.51 4.01 4.02 1xyuA3 ASN 143 H -0.01 -0.22 -0.30 -0.55 8.53 7.45 1xyuA3 ASN 143 HA -0.04 0.33 0.76 -0.75 4.76 5.05 1xyuA3 ASN 143 HB2 -0.25 -0.26 0.12 -0.04 2.88 2.46 1xyuA3 ASN 143 HB3 -0.15 0.05 0.13 -0.04 2.79 2.78 1xyuA3 ASN 143 HD21 -0.14 -0.14 -0.02 -0.04 7.03 6.69 1xyuA3 ASN 143 HD22 -0.01 0.13 -0.04 -0.04 7.74 7.77 1xyuA3 ASP 144 H -0.25 -0.08 0.10 -0.55 8.40 7.63 1xyuA3 ASP 144 HA 0.02 0.32 0.73 -0.75 4.63 4.95 1xyuA3 ASP 144 HB2 0.05 -0.15 0.18 -0.04 2.71 2.74 1xyuA3 ASP 144 HB3 0.18 0.08 0.02 -0.04 2.70 2.93 1xyuA3 TYR 145 H -0.42 0.00 0.20 -0.55 8.29 7.53 1xyuA3 TYR 145 HA 0.05 0.28 0.59 -0.75 4.56 4.73 1xyuA3 TYR 145 HB2 -0.04 0.07 0.06 -0.04 3.06 3.12 1xyuA3 TYR 145 HB3 -0.01 0.13 0.03 -0.04 2.98 3.09 1xyuA3 TYR 145 HD2 -0.13 0.05 0.02 -0.04 7.15 7.06 1xyuA3 TYR 145 HE2 -0.12 0.07 0.04 -0.04 6.85 6.80 1xyuA3 GLU 146 H -0.87 0.10 0.16 -0.55 8.60 7.44 1xyuA3 GLU 146 HA -0.01 0.10 0.33 -0.75 4.29 3.96 1xyuA3 GLU 146 HB2 -0.28 -0.14 0.07 -0.04 2.09 1.70 1xyuA3 GLU 146 HB3 -0.63 0.11 0.03 -0.04 1.99 1.46 1xyuA3 GLU 146 HG2 -0.50 0.10 0.07 -0.04 2.34 1.97 1xyuA3 GLU 146 HG3 -1.23 -0.10 0.15 -0.04 2.34 1.12 1xyuA3 ASP 147 H -0.01 -0.02 -0.59 -0.55 8.40 7.23 1xyuA3 ASP 147 HA 0.18 -0.06 0.32 -0.75 4.63 4.32 1xyuA3 ASP 147 HB2 0.05 -0.12 -0.21 -0.04 2.71 2.39 1xyuA3 ASP 147 HB3 0.07 0.13 -0.17 -0.04 2.70 2.69 1xyuA3 ARG 148 H 0.15 0.27 -0.11 -0.55 8.46 8.21 1xyuA3 ARG 148 HA 0.11 0.17 0.70 -0.75 4.34 4.56 1xyuA3 ARG 148 HB2 0.09 0.03 0.05 -0.04 1.90 2.03 1xyuA3 ARG 148 HB3 0.13 0.01 0.12 -0.04 1.80 2.03 1xyuA3 ARG 148 HG2 0.07 0.02 -0.02 -0.04 1.67 1.70 1xyuA3 ARG 148 HG3 0.06 -0.04 -0.10 -0.04 1.67 1.55 1xyuA3 ARG 148 HD2 0.06 0.01 0.03 -0.04 3.22 3.28 1xyuA3 ARG 148 HD3 0.05 0.03 -0.00 -0.04 3.22 3.25 1xyuA3 TYR 149 H 0.27 0.58 0.11 -0.55 8.29 8.70 1xyuA3 TYR 149 HA 0.09 0.07 0.29 -0.75 4.56 4.26 1xyuA3 TYR 149 HB2 0.15 0.01 -0.02 -0.04 3.06 3.16 1xyuA3 TYR 149 HB3 0.14 -0.12 -0.13 -0.04 2.98 2.83 1xyuA3 TYR 149 HD2 0.11 0.02 -0.15 -0.04 7.15 7.08 1xyuA3 TYR 149 HE2 0.07 0.03 -0.07 -0.04 6.85 6.84 1xyuA3 TYR 150 H 0.40 0.46 -0.17 -0.55 8.29 8.42 1xyuA3 TYR 150 HA 0.20 0.01 0.30 -0.75 4.56 4.32 1xyuA3 TYR 150 HB2 0.24 -0.11 0.09 -0.04 3.06 3.23 1xyuA3 TYR 150 HB3 0.30 0.17 0.06 -0.04 2.98 3.47 1xyuA3 TYR 150 HD2 0.34 0.03 -0.04 -0.04 7.15 7.44 1xyuA3 TYR 150 HE2 0.21 0.05 0.01 -0.04 6.85 7.08 1xyuA3 ARG 151 H 0.14 0.20 -0.34 -0.55 8.46 7.91 1xyuA3 ARG 151 HA -0.23 0.01 0.34 -0.75 4.34 3.71 1xyuA3 ARG 151 HB2 0.02 0.12 0.18 -0.04 1.90 2.17 1xyuA3 ARG 151 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.80 1xyuA3 ARG 151 HG2 0.15 -0.02 0.19 -0.04 1.67 1.94 1xyuA3 ARG 151 HG3 0.08 -0.02 0.24 -0.04 1.67 1.94 1xyuA3 ARG 151 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 1xyuA3 ARG 151 HD3 0.07 -0.03 0.06 -0.04 3.22 3.28 1xyuA3 GLU 152 H -0.05 0.39 -0.24 -0.55 8.60 8.16 1xyuA3 GLU 152 HA -0.05 0.12 0.53 -0.75 4.29 4.13 1xyuA3 GLU 152 HB2 -0.10 0.02 0.08 -0.04 2.09 2.06 1xyuA3 GLU 152 HB3 -0.06 -0.02 0.07 -0.04 1.99 1.94 1xyuA3 GLU 152 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.20 1xyuA3 GLU 152 HG3 -0.01 0.13 0.01 -0.04 2.34 2.42 1xyuA3 ASN 153 H -0.16 0.52 0.02 -0.55 8.53 8.36 1xyuA3 ASN 153 HA 0.02 0.13 0.62 -0.75 4.76 4.77 1xyuA3 ASN 153 HB2 -0.53 0.05 0.02 -0.04 2.88 2.37 1xyuA3 ASN 153 HB3 -0.35 -0.06 0.13 -0.04 2.79 2.47 1xyuA3 ASN 153 HD21 -0.97 0.35 0.14 -0.04 7.03 6.51 1xyuA3 ASN 153 HD22 -0.52 -0.05 -0.02 -0.04 7.74 7.11 1xyuA3 MET 154 H -0.11 0.45 -0.14 -0.55 8.47 8.12 1xyuA3 MET 154 HA 0.03 0.00 0.47 -0.75 4.52 4.28 1xyuA3 MET 154 HB2 0.04 -0.05 0.03 -0.04 2.15 2.13 1xyuA3 MET 154 HB3 -0.54 0.03 0.08 -0.04 2.03 1.56 1xyuA3 MET 154 HG2 -0.31 0.18 0.06 -0.04 2.63 2.52 1xyuA3 MET 154 HG3 -0.04 -0.10 -0.02 -0.04 2.56 2.35 1xyuA3 MET 154 HE3 -0.22 -0.02 -0.02 -0.04 2.10 1.80 1xyuA3 TYR 155 H 0.14 0.17 -0.31 -0.55 8.29 7.75 1xyuA3 TYR 155 HA -0.02 0.08 0.23 -0.75 4.56 4.10 1xyuA3 TYR 155 HB2 -0.03 0.03 0.05 -0.04 3.06 3.06 1xyuA3 TYR 155 HB3 -0.06 0.03 0.08 -0.04 2.98 2.99 1xyuA3 TYR 155 HD2 -0.07 0.06 -0.03 -0.04 7.15 7.06 1xyuA3 TYR 155 HE2 -0.08 0.00 0.03 -0.04 6.85 6.77 1xyuA3 ARG 156 H -1.04 0.09 -0.34 -0.55 8.46 6.62 1xyuA3 ARG 156 HA -0.29 0.06 0.27 -0.75 4.34 3.62 1xyuA3 ARG 156 HB2 -0.20 -0.03 0.05 -0.04 1.90 1.68 1xyuA3 ARG 156 HB3 -0.70 -0.04 0.07 -0.04 1.80 1.09 1xyuA3 ARG 156 HG2 -0.95 0.00 0.05 -0.04 1.67 0.74 1xyuA3 ARG 156 HG3 -0.81 0.04 -0.03 -0.04 1.67 0.83 1xyuA3 ARG 156 HD2 -0.28 -0.03 0.02 -0.04 3.22 2.90 1xyuA3 ARG 156 HD3 -0.32 -0.02 0.05 -0.04 3.22 2.88 1xyuA3 TYR 157 H -0.13 0.29 -0.50 -0.55 8.29 7.40 1xyuA3 TYR 157 HA -0.23 -0.03 0.25 -0.75 4.56 3.79 1xyuA3 TYR 157 HB2 -0.01 0.22 0.12 -0.04 3.06 3.35 1xyuA3 TYR 157 HB3 -0.08 -0.02 0.13 -0.04 2.98 2.97 1xyuA3 TYR 157 HD2 0.03 0.04 0.02 -0.04 7.15 7.20 1xyuA3 TYR 157 HE2 0.24 -0.09 -0.08 -0.04 6.85 6.88 1xyuA3 PRO 158 HA 0.11 0.10 0.57 -0.51 4.44 4.71 1xyuA3 PRO 158 HB2 0.05 0.16 0.10 -0.04 2.28 2.54 1xyuA3 PRO 158 HB3 0.10 0.03 0.15 -0.04 2.02 2.25 1xyuA3 PRO 158 HG2 -0.11 -0.00 0.02 -0.04 2.03 1.90 1xyuA3 PRO 158 HG3 -0.18 0.01 0.04 -0.04 2.03 1.86 1xyuA3 PRO 158 HD2 -0.29 0.02 0.21 -0.04 3.68 3.57 1xyuA3 PRO 158 HD3 -1.20 0.11 0.15 -0.04 3.65 2.68 1xyuA3 ASN 159 H 0.08 0.03 0.23 -0.55 8.53 8.32 1xyuA3 ASN 159 HA 0.05 0.23 0.82 -0.75 4.76 5.11 1xyuA3 ASN 159 HB2 0.07 0.10 -0.03 -0.04 2.88 2.97 1xyuA3 ASN 159 HB3 0.05 -0.07 0.02 -0.04 2.79 2.75 1xyuA3 ASN 159 HD21 0.04 -0.09 -0.02 -0.04 7.03 6.92 1xyuA3 ASN 159 HD22 0.04 0.03 -0.05 -0.04 7.74 7.72 1xyuA3 GLN 160 H 0.05 0.09 0.20 -0.55 8.47 8.26 1xyuA3 GLN 160 HA -0.00 0.29 0.77 -0.75 4.36 4.67 1xyuA3 GLN 160 HB2 -0.05 0.00 -0.13 -0.04 2.15 1.93 1xyuA3 GLN 160 HB3 -0.08 0.01 -0.11 -0.04 2.02 1.79 1xyuA3 GLN 160 HG2 0.00 0.02 -0.38 -0.04 2.40 2.00 1xyuA3 GLN 160 HG3 0.03 -0.12 -0.22 -0.04 2.39 2.04 1xyuA3 GLN 160 HE21 -0.03 -0.02 -0.23 -0.04 6.97 6.65 1xyuA3 GLN 160 HE22 0.00 0.06 -0.11 -0.04 7.69 7.61 1xyuA3 VAL 161 H -0.04 0.26 0.19 -0.55 8.24 8.09 1xyuA3 VAL 161 HA 0.08 0.16 0.77 -0.75 4.13 4.40 1xyuA3 VAL 161 HB 0.09 -0.00 0.01 -0.04 2.12 2.18 1xyuA3 VAL 161 HG13 0.02 0.05 -0.31 -0.04 0.97 0.69 1xyuA3 VAL 161 HG23 0.03 0.00 -0.27 -0.04 0.95 0.67 1xyuA3 TYR 162 H 0.22 0.20 0.15 -0.55 8.29 8.32 1xyuA3 TYR 162 HA -0.00 0.34 0.94 -0.75 4.56 5.08 1xyuA3 TYR 162 HB2 -0.09 -0.06 0.05 -0.04 3.06 2.92 1xyuA3 TYR 162 HB3 -0.12 0.02 -0.04 -0.04 2.98 2.80 1xyuA3 TYR 162 HD2 -0.03 0.00 -0.14 -0.04 7.15 6.95 1xyuA3 TYR 162 HE2 0.00 0.01 -0.18 -0.04 6.85 6.64 1xyuA3 TYR 163 H -0.33 0.47 0.27 -0.55 8.29 8.15 1xyuA3 TYR 163 HA 0.08 0.09 0.66 -0.75 4.56 4.65 1xyuA3 TYR 163 HB2 -0.22 0.03 0.11 -0.04 3.06 2.94 1xyuA3 TYR 163 HB3 0.03 0.03 -0.19 -0.04 2.98 2.81 1xyuA3 TYR 163 HD2 0.09 0.07 -0.35 -0.04 7.15 6.92 1xyuA3 TYR 163 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 1xyuA3 ARG 164 H -0.39 0.20 0.15 -0.55 8.46 7.86 1xyuA3 ARG 164 HA -0.36 0.17 0.88 -0.75 4.34 4.28 1xyuA3 ARG 164 HB2 -0.72 -0.01 0.04 -0.04 1.90 1.18 1xyuA3 ARG 164 HB3 -0.61 0.12 0.07 -0.04 1.80 1.35 1xyuA3 ARG 164 HG2 -0.78 -0.03 -0.24 -0.04 1.67 0.59 1xyuA3 ARG 164 HG3 -0.76 -0.04 -0.08 -0.04 1.67 0.74 1xyuA3 ARG 164 HD2 -1.02 -0.06 -0.12 -0.04 3.22 1.99 1xyuA3 ARG 164 HD3 -0.85 0.04 -0.02 -0.04 3.22 2.34 1xyuA3 PRO 165 HA 0.11 0.10 0.44 -0.51 4.44 4.57 1xyuA3 PRO 165 HB2 -0.15 -0.17 -0.01 -0.04 2.28 1.91 1xyuA3 PRO 165 HB3 -0.07 0.11 0.08 -0.04 2.02 2.10 1xyuA3 PRO 165 HG2 -0.63 -0.04 -0.00 -0.04 2.03 1.32 1xyuA3 PRO 165 HG3 -0.16 0.12 0.04 -0.04 2.03 1.99 1xyuA3 PRO 165 HD2 -0.41 0.16 0.19 -0.04 3.68 3.58 1xyuA3 PRO 165 HD3 -0.23 0.18 0.12 -0.04 3.65 3.69 1xyuA3 VAL 166 H 0.03 0.18 0.11 -0.55 8.24 8.01 1xyuA3 VAL 166 HA 0.26 0.05 0.46 -0.75 4.13 4.15 1xyuA3 VAL 166 HB -0.19 -0.01 0.08 -0.04 2.12 1.96 1xyuA3 VAL 166 HG13 -0.15 0.01 -0.03 -0.04 0.97 0.76 1xyuA3 VAL 166 HG23 -0.42 0.03 -0.12 -0.04 0.95 0.40 1xyuA3 ASP 167 H -0.33 -0.00 -0.35 -0.55 8.40 7.16 1xyuA3 ASP 167 HA -0.38 0.08 0.28 -0.75 4.63 3.86 1xyuA3 ASP 167 HB2 -0.15 -0.03 -0.04 -0.04 2.71 2.45 1xyuA3 ASP 167 HB3 0.23 0.07 -0.07 -0.04 2.70 2.88 1xyuA3 HIS 168 H -0.32 0.26 -0.51 -0.55 8.41 7.30 1xyuA3 HIS 168 HA 0.07 0.13 0.66 -0.75 4.63 4.74 1xyuA3 HIS 168 HB2 0.04 0.01 0.14 -0.04 3.26 3.40 1xyuA3 HIS 168 HB3 0.02 0.07 -0.06 -0.04 3.20 3.19 1xyuA3 HIS 168 HD2 -0.09 0.00 0.06 -0.04 6.97 6.90 1xyuA3 HIS 168 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.64 1xyuA3 TYR 169 H 0.13 0.20 -0.09 -0.55 8.29 7.99 1xyuA3 TYR 169 HA 0.04 0.03 -0.02 -0.75 4.56 3.86 1xyuA3 TYR 169 HB2 -0.14 0.18 -0.04 -0.04 3.06 3.02 1xyuA3 TYR 169 HB3 0.11 -0.05 -0.15 -0.04 2.98 2.86 1xyuA3 TYR 169 HD2 -0.22 0.09 -0.02 -0.04 7.15 6.96 1xyuA3 TYR 169 HE2 -0.06 0.02 0.04 -0.04 6.85 6.80 1xyuA3 SER 170 H 0.12 0.31 0.16 -0.55 8.46 8.51 1xyuA3 SER 170 HA 0.05 -0.05 0.31 -0.75 4.49 4.05 1xyuA3 SER 170 HB2 0.06 -0.03 0.07 -0.04 3.95 4.01 1xyuA3 SER 170 HB3 0.02 0.13 0.17 -0.04 3.93 4.20 1xyuA3 ASN 171 H -0.15 0.31 0.12 -0.55 8.53 8.27 1xyuA3 ASN 171 HA -0.06 0.08 0.50 -0.75 4.76 4.53 1xyuA3 ASN 171 HB2 -0.11 0.28 -0.06 -0.04 2.88 2.94 1xyuA3 ASN 171 HB3 -0.11 -0.36 -0.10 -0.04 2.79 2.17 1xyuA3 ASN 171 HD21 -0.04 -0.17 0.16 -0.04 7.03 6.94 1xyuA3 ASN 171 HD22 -0.04 0.05 0.08 -0.04 7.74 7.78 1xyuA3 GLN 172 H -0.12 0.16 0.14 -0.55 8.47 8.10 1xyuA3 GLN 172 HA -0.97 0.21 0.67 -0.75 4.36 3.51 1xyuA3 GLN 172 HB2 0.07 0.09 0.10 -0.04 2.15 2.36 1xyuA3 GLN 172 HB3 -0.04 -0.08 0.17 -0.04 2.02 2.04 1xyuA3 GLN 172 HG2 0.03 0.05 -0.02 -0.04 2.40 2.42 1xyuA3 GLN 172 HG3 -0.03 -0.06 -0.28 -0.04 2.39 1.98 1xyuA3 GLN 172 HE21 0.28 0.07 0.00 -0.04 6.97 7.28 1xyuA3 GLN 172 HE22 0.20 0.00 -0.00 -0.04 7.69 7.84 1xyuA3 ASN 173 H -0.08 0.17 0.10 -0.55 8.53 8.17 1xyuA3 ASN 173 HA -0.00 0.09 0.25 -0.75 4.76 4.34 1xyuA3 ASN 173 HB2 -0.03 0.05 0.17 -0.04 2.88 3.03 1xyuA3 ASN 173 HB3 -0.04 0.07 0.08 -0.04 2.79 2.87 1xyuA3 ASN 173 HD21 -0.03 0.04 0.05 -0.04 7.03 7.04 1xyuA3 ASN 173 HD22 -0.03 0.04 0.04 -0.04 7.74 7.74 1xyuA3 ASN 174 H -0.05 0.14 -0.30 -0.55 8.53 7.76 1xyuA3 ASN 174 HA 0.05 -0.00 0.39 -0.75 4.76 4.44 1xyuA3 ASN 174 HB2 -0.19 0.09 -0.05 -0.04 2.88 2.68 1xyuA3 ASN 174 HB3 -0.57 0.07 0.09 -0.04 2.79 2.34 1xyuA3 ASN 174 HD21 -0.54 0.17 -0.02 -0.04 7.03 6.60 1xyuA3 ASN 174 HD22 -0.27 -0.00 -0.01 -0.04 7.74 7.41 1xyuA3 PHE 175 H 0.12 0.46 -0.68 -0.55 8.34 7.69 1xyuA3 PHE 175 HA 0.09 0.09 0.70 -0.75 4.62 4.74 1xyuA3 PHE 175 HB2 -0.43 0.17 0.10 -0.04 3.15 2.94 1xyuA3 PHE 175 HB3 -0.04 -0.02 0.13 -0.04 3.06 3.09 1xyuA3 PHE 175 HD2 -0.08 -0.08 -0.21 -0.04 7.28 6.87 1xyuA3 PHE 175 HE2 0.17 -0.03 -0.23 -0.04 7.38 7.26 1xyuA3 PHE 175 HZ 0.10 -0.08 -0.63 -0.04 7.32 6.68 1xyuA3 VAL 176 H 0.09 0.41 -0.00 -0.55 8.24 8.20 1xyuA3 VAL 176 HA 0.07 0.22 0.93 -0.75 4.13 4.59 1xyuA3 VAL 176 HB 0.06 -0.07 0.19 -0.04 2.12 2.26 1xyuA3 VAL 176 HG13 0.04 0.04 0.03 -0.04 0.97 1.03 1xyuA3 VAL 176 HG23 0.04 0.06 -0.16 -0.04 0.95 0.85 1xyuA3 HIS 177 H 0.15 0.44 0.28 -0.55 8.41 8.73 1xyuA3 HIS 177 HA 0.01 0.08 0.30 -0.75 4.63 4.26 1xyuA3 HIS 177 HB2 0.01 0.02 0.14 -0.04 3.26 3.39 1xyuA3 HIS 177 HB3 0.01 0.05 0.18 -0.04 3.20 3.41 1xyuA3 HIS 177 HD2 0.03 -0.02 -0.04 -0.04 6.97 6.89 1xyuA3 HIS 177 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 1xyuA3 ASP 178 H 0.07 0.17 -0.08 -0.55 8.40 8.00 1xyuA3 ASP 178 HA -0.31 0.08 0.36 -0.75 4.63 4.00 1xyuA3 ASP 178 HB2 0.16 -0.02 0.08 -0.04 2.71 2.89 1xyuA3 ASP 178 HB3 0.13 0.13 -0.03 -0.04 2.70 2.89 1xyuA3 CYS 179 H 0.01 0.02 -0.64 -0.55 8.50 7.35 1xyuA3 CYS 179 HA 0.02 0.22 0.44 -0.75 4.58 4.51 1xyuA3 CYS 179 HB2 0.10 -0.06 -0.06 -0.04 2.97 2.92 1xyuA3 CYS 179 HB3 0.07 0.10 -0.17 -0.04 2.97 2.93 1xyuA3 VAL 180 H -0.02 0.66 -0.06 -0.55 8.24 8.27 1xyuA3 VAL 180 HA -0.03 -0.00 0.54 -0.75 4.13 3.87 1xyuA3 VAL 180 HB -0.05 0.11 0.14 -0.04 2.12 2.27 1xyuA3 VAL 180 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.82 1xyuA3 VAL 180 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1xyuA3 ASN 181 H -0.15 0.49 -0.18 -0.55 8.53 8.14 1xyuA3 ASN 181 HA -0.11 -0.02 0.22 -0.75 4.76 4.10 1xyuA3 ASN 181 HB2 -0.28 0.07 0.14 -0.04 2.88 2.77 1xyuA3 ASN 181 HB3 -0.18 0.10 0.14 -0.04 2.79 2.81 1xyuA3 ASN 181 HD21 -0.12 -0.01 -0.01 -0.04 7.03 6.86 1xyuA3 ASN 181 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.63 1xyuA3 ILE 182 H -0.15 0.61 -0.16 -0.55 8.25 7.99 1xyuA3 ILE 182 HA -0.23 0.03 0.49 -0.75 4.18 3.72 1xyuA3 ILE 182 HB -0.30 0.18 0.18 -0.04 1.89 1.91 1xyuA3 ILE 182 HG12 -0.22 -0.00 0.04 -0.04 1.49 1.27 1xyuA3 ILE 182 HG13 -0.61 -0.03 -0.03 -0.04 1.21 0.50 1xyuA3 ILE 182 HG23 -0.80 -0.03 -0.13 -0.04 0.93 -0.07 1xyuA3 ILE 182 HD13 -0.36 -0.01 -0.02 -0.04 0.88 0.44 1xyuA3 THR 183 H -0.07 0.74 0.07 -0.55 8.28 8.47 1xyuA3 THR 183 HA 0.05 0.01 0.52 -0.75 4.39 4.21 1xyuA3 THR 183 HB 0.01 0.07 0.24 -0.04 4.32 4.61 1xyuA3 THR 183 HG23 0.11 -0.01 0.02 -0.04 1.22 1.31 1xyuA3 VAL 184 H -0.06 0.76 0.03 -0.55 8.24 8.42 1xyuA3 VAL 184 HA -0.07 0.02 0.55 -0.75 4.13 3.87 1xyuA3 VAL 184 HB -0.08 0.15 0.09 -0.04 2.12 2.23 1xyuA3 VAL 184 HG13 -0.11 -0.02 -0.06 -0.04 0.97 0.74 1xyuA3 VAL 184 HG23 -0.10 -0.01 0.02 -0.04 0.95 0.82 1xyuA3 LYS 185 H -0.10 0.44 -0.22 -0.55 8.42 7.99 1xyuA3 LYS 185 HA -0.08 -0.03 0.33 -0.75 4.32 3.79 1xyuA3 LYS 185 HB2 -0.10 0.13 0.20 -0.04 1.87 2.06 1xyuA3 LYS 185 HB3 -0.14 0.13 0.18 -0.04 1.79 1.91 1xyuA3 LYS 185 HG2 -0.08 -0.06 0.01 -0.04 1.46 1.29 1xyuA3 LYS 185 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.36 1xyuA3 LYS 185 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 1xyuA3 LYS 185 HD3 -0.11 0.00 -0.01 -0.04 1.68 1.52 1xyuA3 LYS 185 HE2 -0.18 -0.00 -0.05 -0.04 2.99 2.72 1xyuA3 LYS 185 HE3 -0.14 0.04 -0.34 -0.04 2.99 2.51 1xyuA3 GLN 186 H -0.14 0.60 -0.19 -0.55 8.47 8.20 1xyuA3 GLN 186 HA -0.17 -0.01 0.54 -0.75 4.36 3.96 1xyuA3 GLN 186 HB2 -0.22 0.08 0.24 -0.04 2.15 2.21 1xyuA3 GLN 186 HB3 -0.26 -0.03 -0.04 -0.04 2.02 1.64 1xyuA3 GLN 186 HG2 -0.43 0.02 0.02 -0.04 2.40 1.97 1xyuA3 GLN 186 HG3 -1.18 -0.05 -0.04 -0.04 2.39 1.08 1xyuA3 GLN 186 HE21 -0.35 0.02 -0.08 -0.04 6.97 6.53 1xyuA3 GLN 186 HE22 -1.10 -0.03 -0.08 -0.04 7.69 6.44 1xyuA3 HIS 187 H 0.03 0.60 -0.12 -0.55 8.41 8.38 1xyuA3 HIS 187 HA -0.00 0.02 0.45 -0.75 4.63 4.34 1xyuA3 HIS 187 HB2 -0.03 0.01 0.14 -0.04 3.26 3.34 1xyuA3 HIS 187 HB3 -0.16 0.05 0.21 -0.04 3.20 3.26 1xyuA3 HIS 187 HD2 -0.66 -0.06 -0.14 -0.04 6.97 6.07 1xyuA3 HIS 187 HE1 0.16 0.33 -0.01 -0.04 7.75 8.19 1xyuA3 THR 188 H -0.10 0.71 -0.01 -0.55 8.28 8.32 1xyuA3 THR 188 HA -0.08 -0.03 0.23 -0.75 4.39 3.75 1xyuA3 THR 188 HB 0.03 0.00 -0.03 -0.04 4.32 4.28 1xyuA3 THR 188 HG23 -0.39 -0.01 -0.07 -0.04 1.22 0.72 1xyuA3 VAL 189 H -0.06 0.59 -0.22 -0.55 8.24 8.01 1xyuA3 VAL 189 HA -0.01 -0.02 0.42 -0.75 4.13 3.77 1xyuA3 VAL 189 HB -0.08 0.14 0.25 -0.04 2.12 2.39 1xyuA3 VAL 189 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.78 1xyuA3 VAL 189 HG23 -0.05 -0.04 0.03 -0.04 0.95 0.85 1xyuA3 THR 190 H -0.05 0.77 0.08 -0.55 8.28 8.53 1xyuA3 THR 190 HA -0.02 -0.02 0.35 -0.75 4.39 3.95 1xyuA3 THR 190 HB -0.02 0.15 0.20 -0.04 4.32 4.62 1xyuA3 THR 190 HG23 0.03 -0.02 0.03 -0.04 1.22 1.22 1xyuA3 THR 191 H -0.03 0.40 -0.66 -0.55 8.28 7.43 1xyuA3 THR 191 HA -0.02 0.13 0.82 -0.75 4.39 4.58 1xyuA3 THR 191 HB 0.20 -0.02 -0.02 -0.04 4.32 4.45 1xyuA3 THR 191 HG23 -0.01 -0.03 0.04 -0.04 1.22 1.18 1xyuA3 THR 192 H 0.01 0.59 0.00 -0.55 8.28 8.34 1xyuA3 THR 192 HA 0.01 0.05 0.58 -0.75 4.39 4.27 1xyuA3 THR 192 HB 0.02 0.17 0.32 -0.04 4.32 4.78 1xyuA3 THR 192 HG23 -0.00 -0.03 0.00 -0.04 1.22 1.15 1xyuA3 THR 193 H -0.01 0.27 -0.16 -0.55 8.28 7.83 1xyuA3 THR 193 HA -0.01 0.04 0.41 -0.75 4.39 4.08 1xyuA3 THR 193 HB -0.00 0.12 -0.01 -0.04 4.32 4.39 1xyuA3 THR 193 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 1xyuA3 LYS 194 H -0.02 0.30 -0.90 -0.55 8.42 7.24 1xyuA3 LYS 194 HA -0.02 0.12 0.75 -0.75 4.32 4.42 1xyuA3 LYS 194 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 1xyuA3 LYS 194 HB3 -0.02 -0.05 0.16 -0.04 1.79 1.83 1xyuA3 LYS 194 HG2 -0.01 0.03 -0.24 -0.04 1.46 1.21 1xyuA3 LYS 194 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 1xyuA3 LYS 194 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1xyuA3 LYS 194 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1xyuA3 LYS 194 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1xyuA3 LYS 194 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 1xyuA3 GLY 195 H -0.03 0.49 -0.17 -0.55 8.43 8.18 1xyuA3 GLY 195 HA2 -0.03 0.06 0.37 -0.51 4.01 3.90 1xyuA3 GLY 195 HA3 -0.04 -0.02 0.36 -0.51 4.01 3.80 1xyuA3 GLU 196 H -0.08 0.38 -0.13 -0.55 8.60 8.22 1xyuA3 GLU 196 HA -0.26 0.05 0.60 -0.75 4.29 3.93 1xyuA3 GLU 196 HB2 -0.20 0.16 -0.08 -0.04 2.09 1.93 1xyuA3 GLU 196 HB3 -0.99 -0.11 -0.09 -0.04 1.99 0.76 1xyuA3 GLU 196 HG2 -0.27 0.13 -0.04 -0.04 2.34 2.11 1xyuA3 GLU 196 HG3 -0.46 0.04 -0.01 -0.04 2.34 1.87 1xyuA3 ASN 197 H -0.48 -0.18 0.18 -0.55 8.53 7.50 1xyuA3 ASN 197 HA 0.06 0.15 0.56 -0.75 4.76 4.78 1xyuA3 ASN 197 HB2 -0.03 0.14 -0.10 -0.04 2.88 2.84 1xyuA3 ASN 197 HB3 -0.06 -0.07 0.02 -0.04 2.79 2.65 1xyuA3 ASN 197 HD21 0.02 0.04 -0.19 -0.04 7.03 6.86 1xyuA3 ASN 197 HD22 0.04 -0.08 -0.01 -0.04 7.74 7.65 1xyuA3 PHE 198 H -0.45 -0.13 0.16 -0.55 8.34 7.37 1xyuA3 PHE 198 HA 0.06 -0.02 0.38 -0.75 4.62 4.28 1xyuA3 PHE 198 HB2 0.05 0.25 0.07 -0.04 3.15 3.47 1xyuA3 PHE 198 HB3 0.09 -0.11 0.09 -0.04 3.06 3.09 1xyuA3 PHE 198 HD2 0.10 0.03 -0.29 -0.04 7.28 7.08 1xyuA3 PHE 198 HE2 0.13 0.13 -0.13 -0.04 7.38 7.47 1xyuA3 PHE 198 HZ -0.30 0.12 -0.14 -0.04 7.32 6.96 1xyuA3 THR 199 H 0.21 0.04 0.22 -0.55 8.28 8.20 1xyuA3 THR 199 HA 0.07 0.32 0.86 -0.75 4.39 4.88 1xyuA3 THR 199 HB 0.02 0.01 0.15 -0.04 4.32 4.46 1xyuA3 THR 199 HG23 0.03 0.07 -0.06 -0.04 1.22 1.21 1xyuA3 GLU 200 H 0.03 0.29 0.15 -0.55 8.60 8.53 1xyuA3 GLU 200 HA 0.04 0.14 0.38 -0.75 4.29 4.09 1xyuA3 GLU 200 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 1xyuA3 GLU 200 HB3 0.01 0.03 -0.09 -0.04 1.99 1.90 1xyuA3 GLU 200 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1xyuA3 GLU 200 HG3 0.02 0.07 0.04 -0.04 2.34 2.42 1xyuA3 THR 201 H 0.01 0.09 -0.23 -0.55 8.28 7.61 1xyuA3 THR 201 HA 0.00 0.12 0.62 -0.75 4.39 4.38 1xyuA3 THR 201 HB -0.06 0.03 0.04 -0.04 4.32 4.29 1xyuA3 THR 201 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1xyuA3 ASP 202 H 0.10 0.03 -0.15 -0.55 8.40 7.83 1xyuA3 ASP 202 HA 0.33 0.10 0.30 -0.75 4.63 4.60 1xyuA3 ASP 202 HB2 0.22 -0.03 0.16 -0.04 2.71 3.02 1xyuA3 ASP 202 HB3 0.31 -0.08 0.22 -0.04 2.70 3.11 1xyuA3 ILE 203 H 0.14 0.64 -0.00 -0.55 8.25 8.48 1xyuA3 ILE 203 HA -0.01 0.07 0.40 -0.75 4.18 3.88 1xyuA3 ILE 203 HB 0.04 -0.01 0.07 -0.04 1.89 1.94 1xyuA3 ILE 203 HG12 0.16 -0.03 -0.07 -0.04 1.49 1.52 1xyuA3 ILE 203 HG13 0.06 0.05 -0.14 -0.04 1.21 1.13 1xyuA3 ILE 203 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.74 1xyuA3 ILE 203 HD13 -0.13 0.02 -0.06 -0.04 0.88 0.67 1xyuA3 LYS 204 H 0.02 0.55 -0.26 -0.55 8.42 8.18 1xyuA3 LYS 204 HA -0.02 0.03 0.34 -0.75 4.32 3.91 1xyuA3 LYS 204 HB2 -0.01 0.11 0.24 -0.04 1.87 2.16 1xyuA3 LYS 204 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 1xyuA3 LYS 204 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 1xyuA3 LYS 204 HG3 0.00 0.11 0.11 -0.04 1.46 1.63 1xyuA3 LYS 204 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1xyuA3 LYS 204 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1xyuA3 LYS 204 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 1xyuA3 LYS 204 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1xyuA3 ILE 205 H -0.02 0.53 -0.07 -0.55 8.25 8.14 1xyuA3 ILE 205 HA -0.04 -0.01 0.52 -0.75 4.18 3.89 1xyuA3 ILE 205 HB 0.17 0.17 0.14 -0.04 1.89 2.33 1xyuA3 ILE 205 HG12 -0.86 -0.07 0.05 -0.04 1.49 0.57 1xyuA3 ILE 205 HG13 -0.18 0.10 0.11 -0.04 1.21 1.19 1xyuA3 ILE 205 HG23 0.21 -0.01 -0.08 -0.04 0.93 1.01 1xyuA3 ILE 205 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.73 1xyuA3 MET 206 H -0.18 0.49 -0.23 -0.55 8.47 8.00 1xyuA3 MET 206 HA -0.77 0.03 0.52 -0.75 4.52 3.54 1xyuA3 MET 206 HB2 -0.89 0.01 0.11 -0.04 2.15 1.34 1xyuA3 MET 206 HB3 -0.24 0.09 0.22 -0.04 2.03 2.06 1xyuA3 MET 206 HG2 -0.22 0.00 -0.25 -0.04 2.63 2.12 1xyuA3 MET 206 HG3 -0.35 -0.06 -0.03 -0.04 2.56 2.09 1xyuA3 MET 206 HE3 -0.23 -0.01 -0.02 -0.04 2.10 1.80 1xyuA3 GLU 207 H -0.12 0.75 0.05 -0.55 8.60 8.74 1xyuA3 GLU 207 HA -0.08 -0.01 0.41 -0.75 4.29 3.85 1xyuA3 GLU 207 HB2 -0.04 0.07 0.24 -0.04 2.09 2.32 1xyuA3 GLU 207 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.92 1xyuA3 GLU 207 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.21 1xyuA3 GLU 207 HG3 -0.07 0.12 0.04 -0.04 2.34 2.39 1xyuA3 ARG 208 H -0.02 0.67 -0.09 -0.55 8.46 8.46 1xyuA3 ARG 208 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 1xyuA3 ARG 208 HB2 0.14 0.15 0.19 -0.04 1.90 2.34 1xyuA3 ARG 208 HB3 0.00 -0.03 -0.08 -0.04 1.80 1.66 1xyuA3 ARG 208 HG2 0.05 -0.02 0.04 -0.04 1.67 1.70 1xyuA3 ARG 208 HG3 0.25 -0.04 0.00 -0.04 1.67 1.84 1xyuA3 ARG 208 HD2 -0.19 -0.04 -0.06 -0.04 3.22 2.90 1xyuA3 ARG 208 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 1xyuA3 VAL 209 H -0.09 0.48 -0.23 -0.55 8.24 7.86 1xyuA3 VAL 209 HA -0.04 -0.03 0.52 -0.75 4.13 3.82 1xyuA3 VAL 209 HB -0.21 0.12 0.30 -0.04 2.12 2.30 1xyuA3 VAL 209 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 1xyuA3 VAL 209 HG23 0.08 -0.02 0.04 -0.04 0.95 1.01 1xyuA3 VAL 210 H -0.10 0.83 0.06 -0.55 8.24 8.48 1xyuA3 VAL 210 HA -0.03 0.01 0.33 -0.75 4.13 3.69 1xyuA3 VAL 210 HB -0.07 0.09 0.15 -0.04 2.12 2.24 1xyuA3 VAL 210 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 1xyuA3 VAL 210 HG23 -0.11 0.02 -0.01 -0.04 0.95 0.82 1xyuA3 GLU 211 H -0.03 0.57 -0.29 -0.55 8.60 8.30 1xyuA3 GLU 211 HA 0.00 -0.04 0.40 -0.75 4.29 3.89 1xyuA3 GLU 211 HB2 -0.02 0.15 0.26 -0.04 2.09 2.44 1xyuA3 GLU 211 HB3 -0.01 0.07 0.12 -0.04 1.99 2.12 1xyuA3 GLU 211 HG2 0.01 -0.07 0.01 -0.04 2.34 2.26 1xyuA3 GLU 211 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1xyuA3 GLN 212 H -0.02 0.49 -0.16 -0.55 8.47 8.23 1xyuA3 GLN 212 HA -0.00 -0.01 0.34 -0.75 4.36 3.93 1xyuA3 GLN 212 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 1xyuA3 GLN 212 HB3 -0.01 -0.01 0.04 -0.04 2.02 1.99 1xyuA3 GLN 212 HG2 -0.05 0.25 0.13 -0.04 2.40 2.69 1xyuA3 GLN 212 HG3 -0.05 -0.02 -0.03 -0.04 2.39 2.25 1xyuA3 GLN 212 HE21 -0.04 0.06 -0.01 -0.04 6.97 6.94 1xyuA3 GLN 212 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1xyuA3 MET 213 H -0.01 0.49 -0.09 -0.55 8.47 8.32 1xyuA3 MET 213 HA -0.00 0.05 0.45 -0.75 4.52 4.26 1xyuA3 MET 213 HB2 -0.00 0.03 0.04 -0.04 2.15 2.18 1xyuA3 MET 213 HB3 0.00 -0.04 -0.09 -0.04 2.03 1.86 1xyuA3 MET 213 HG2 0.02 0.08 -0.06 -0.04 2.63 2.62 1xyuA3 MET 213 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 1xyuA3 MET 213 HE3 0.01 0.03 -0.33 -0.04 2.10 1.78 1xyuA3 CYS 214 H 0.01 0.73 -0.15 -0.55 8.50 8.54 1xyuA3 CYS 214 HA -0.02 -0.06 0.44 -0.75 4.58 4.19 1xyuA3 CYS 214 HB2 0.03 0.14 0.25 -0.04 2.97 3.35 1xyuA3 CYS 214 HB3 0.07 0.30 0.21 -0.04 2.97 3.51 1xyuA3 ILE 215 H 0.03 0.52 -0.09 -0.55 8.25 8.16 1xyuA3 ILE 215 HA 0.12 -0.03 0.41 -0.75 4.18 3.92 1xyuA3 ILE 215 HB 0.02 0.20 0.19 -0.04 1.89 2.27 1xyuA3 ILE 215 HG12 0.06 -0.11 0.02 -0.04 1.49 1.42 1xyuA3 ILE 215 HG13 0.04 0.09 0.10 -0.04 1.21 1.40 1xyuA3 ILE 215 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.86 1xyuA3 ILE 215 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 1xyuA3 THR 216 H -0.00 0.43 -0.30 -0.55 8.28 7.86 1xyuA3 THR 216 HA -0.03 -0.01 0.50 -0.75 4.39 4.09 1xyuA3 THR 216 HB -0.02 0.16 0.21 -0.04 4.32 4.63 1xyuA3 THR 216 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1xyuA3 GLN 217 H -0.09 0.60 -0.02 -0.55 8.47 8.42 1xyuA3 GLN 217 HA -0.16 -0.01 0.41 -0.75 4.36 3.85 1xyuA3 GLN 217 HB2 -0.42 0.09 0.13 -0.04 2.15 1.90 1xyuA3 GLN 217 HB3 -1.24 -0.07 0.01 -0.04 2.02 0.68 1xyuA3 GLN 217 HG2 -0.09 0.14 0.06 -0.04 2.40 2.46 1xyuA3 GLN 217 HG3 -0.05 -0.05 0.06 -0.04 2.39 2.31 1xyuA3 GLN 217 HE21 0.00 0.41 0.14 -0.04 6.97 7.49 1xyuA3 GLN 217 HE22 0.01 -0.00 0.07 -0.04 7.69 7.73 1xyuA3 TYR 218 H 0.02 0.71 -0.14 -0.55 8.29 8.33 1xyuA3 TYR 218 HA -0.20 -0.02 0.54 -0.75 4.56 4.12 1xyuA3 TYR 218 HB2 -0.02 0.02 0.11 -0.04 3.06 3.14 1xyuA3 TYR 218 HB3 -0.11 0.19 0.17 -0.04 2.98 3.18 1xyuA3 TYR 218 HD2 -0.82 0.00 0.02 -0.04 7.15 6.31 1xyuA3 TYR 218 HE2 -0.35 -0.08 -0.08 -0.04 6.85 6.30 1xyuA3 GLN 219 H -0.10 0.56 -0.13 -0.55 8.47 8.26 1xyuA3 GLN 219 HA -0.42 -0.05 0.35 -0.75 4.36 3.50 1xyuA3 GLN 219 HB2 -0.09 0.20 0.23 -0.04 2.15 2.45 1xyuA3 GLN 219 HB3 -0.10 -0.06 0.04 -0.04 2.02 1.87 1xyuA3 GLN 219 HG2 -0.16 -0.09 0.05 -0.04 2.40 2.16 1xyuA3 GLN 219 HG3 -0.07 0.20 0.10 -0.04 2.39 2.59 1xyuA3 GLN 219 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.85 1xyuA3 GLN 219 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1xyuA3 ARG 220 H -0.11 0.51 -0.25 -0.55 8.46 8.07 1xyuA3 ARG 220 HA -0.04 0.03 0.45 -0.75 4.34 4.03 1xyuA3 ARG 220 HB2 -0.05 0.12 0.17 -0.04 1.90 2.10 1xyuA3 ARG 220 HB3 0.00 -0.03 0.00 -0.04 1.80 1.73 1xyuA3 ARG 220 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.61 1xyuA3 ARG 220 HG3 -0.03 -0.03 -0.00 -0.04 1.67 1.57 1xyuA3 ARG 220 HD2 -0.05 0.19 -0.16 -0.04 3.22 3.17 1xyuA3 ARG 220 HD3 -0.03 -0.06 -0.06 -0.04 3.22 3.03 1xyuA3 GLU 221 H -0.04 0.59 0.01 -0.55 8.60 8.62 1xyuA3 GLU 221 HA 0.06 0.03 0.42 -0.75 4.29 4.04 1xyuA3 GLU 221 HB2 0.14 0.21 0.23 -0.04 2.09 2.63 1xyuA3 GLU 221 HB3 0.08 -0.11 0.03 -0.04 1.99 1.95 1xyuA3 GLU 221 HG2 0.31 0.05 0.02 -0.04 2.34 2.67 1xyuA3 GLU 221 HG3 0.47 0.03 0.01 -0.04 2.34 2.81 1xyuA3 SER 222 H -0.27 0.74 -0.16 -0.55 8.46 8.22 1xyuA3 SER 222 HA -0.33 -0.06 0.35 -0.75 4.49 3.71 1xyuA3 SER 222 HB2 -0.95 0.03 0.06 -0.04 3.95 3.05 1xyuA3 SER 222 HB3 -0.48 0.13 0.15 -0.04 3.93 3.69 1xyuA3 GLN 223 H -0.06 0.63 -0.12 -0.55 8.47 8.37 1xyuA3 GLN 223 HA 0.19 -0.04 0.42 -0.75 4.36 4.18 1xyuA3 GLN 223 HB2 0.02 -0.02 0.15 -0.04 2.15 2.25 1xyuA3 GLN 223 HB3 -0.01 0.18 0.30 -0.04 2.02 2.46 1xyuA3 GLN 223 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1xyuA3 GLN 223 HG3 0.03 0.03 -0.17 -0.04 2.39 2.23 1xyuA3 GLN 223 HE21 0.03 0.02 -0.14 -0.04 6.97 6.84 1xyuA3 GLN 223 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1xyuA3 ALA 224 H 0.03 0.55 -0.14 -0.55 8.40 8.30 1xyuA3 ALA 224 HA 0.06 0.02 0.36 -0.75 4.34 4.03 1xyuA3 ALA 224 HB3 0.06 0.00 0.08 -0.04 1.41 1.52 1xyuA3 TYR 225 H 0.12 0.46 -0.29 -0.55 8.29 8.03 1xyuA3 TYR 225 HA -0.00 0.13 0.63 -0.75 4.56 4.56 1xyuA3 TYR 225 HB2 -0.06 0.02 0.08 -0.04 3.06 3.06 1xyuA3 TYR 225 HB3 -0.21 0.04 0.17 -0.04 2.98 2.94 1xyuA3 TYR 225 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 1xyuA3 TYR 225 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1xyuA3 TYR 226 H 0.06 0.75 0.12 -0.55 8.29 8.67 1xyuA3 TYR 226 HA -0.07 -0.10 0.32 -0.75 4.56 3.96 1xyuA3 TYR 226 HB2 -0.02 0.14 0.19 -0.04 3.06 3.32 1xyuA3 TYR 226 HB3 -0.03 -0.04 -0.08 -0.04 2.98 2.78 1xyuA3 TYR 226 HD2 -0.05 -0.03 -0.18 -0.04 7.15 6.85 1xyuA3 TYR 226 HE2 -0.06 -0.03 -0.04 -0.04 6.85 6.68 1xyuA3 GLN 227 H 0.12 0.48 -0.30 -0.55 8.47 8.23 1xyuA3 GLN 227 HA 0.03 -0.02 0.14 -0.75 4.36 3.76 1xyuA3 GLN 227 HB2 0.02 -0.06 0.05 -0.04 2.15 2.12 1xyuA3 GLN 227 HB3 0.04 0.03 0.09 -0.04 2.02 2.15 1xyuA3 GLN 227 HG2 0.04 -0.10 -0.00 -0.04 2.40 2.29 1xyuA3 GLN 227 HG3 0.06 0.07 -0.11 -0.04 2.39 2.36 1xyuA3 GLN 227 HE21 0.04 0.41 -0.05 -0.04 6.97 7.32 1xyuA3 GLN 227 HE22 0.02 -0.06 -0.05 -0.04 7.69 7.56 1xyuA3 ARG 228 H -0.01 0.32 -0.61 -0.55 8.46 7.61 1xyuA3 ARG 228 HA -0.02 0.03 0.32 -0.75 4.34 3.92 1xyuA3 ARG 228 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 1xyuA3 ARG 228 HB3 -0.02 0.01 0.20 -0.04 1.80 1.94 1xyuA3 ARG 228 HG2 -0.01 -0.04 0.09 -0.04 1.67 1.68 1xyuA3 ARG 228 HG3 -0.00 0.20 0.04 -0.04 1.67 1.86 1xyuA3 ARG 228 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 1xyuA3 ARG 228 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 1xyuA3 GLY 229 H -0.04 0.42 -0.12 -0.55 8.43 8.14 1xyuA3 GLY 229 HA2 -0.35 0.18 0.69 -0.51 4.01 4.03 1xyuA3 GLY 229 HA3 -0.19 -0.15 0.37 -0.51 4.01 3.52 1xyuA3 ALA 230 H -0.05 0.08 0.10 -0.55 8.40 7.97 1xyuA3 ALA 230 HA -0.02 -0.03 0.28 -0.75 4.34 3.81 1xyuA3 ALA 230 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1xyuA3 SER 231 H -0.06 0.00 -0.19 -0.55 8.46 7.66 1xyuA3 SER 231 HA -0.02 0.03 0.08 -0.75 4.49 3.82 1xyuA3 SER 231 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 1xyuA3 SER 231 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.85