============================================================================= 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 12.863 -3.817 -4.347 -99.200 -91.000 HIS 20 0.900 -5.681 13.171 6.939 -99.200 -91.000 PHE 21 1.000 -8.146 7.460 0.277 -99.200 -91.000 TYR 25 0.840 -17.075 11.391 -1.124 -99.200 -91.000 TYR 29 0.840 -15.811 2.645 -1.225 -99.200 -91.000 TYR 30 0.840 -7.984 4.723 4.634 -99.200 -91.000 TYR 35 0.840 -11.397 -3.941 9.407 -99.200 -91.000 TYR 37 0.840 -5.810 -1.208 3.182 -99.200 -91.000 TYR 42 0.840 8.077 -7.461 0.282 -99.200 -91.000 TYR 43 0.840 13.289 -0.968 3.658 -99.200 -91.000 TYR 49 0.840 17.906 3.053 -5.507 -99.200 -91.000 PHE 55 1.000 11.931 4.178 -1.507 -99.200 -91.000 HIS 57 0.900 5.836 7.604 -7.552 -99.200 -91.000 HIS 67 0.900 -2.089 -7.094 0.104 -99.200 -91.000 PHE 78 1.000 -6.665 -6.207 -6.627 -99.200 -91.000 TYR 98 0.840 12.265 8.029 2.092 -99.200 -91.000 TYR 102 0.840 14.065 12.483 4.115 -99.200 -91.000 TYR 105 0.840 18.866 11.179 1.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyqA12 VAL 121 HA -0.03 -0.11 0.18 -0.75 4.13 3.42 1xyqA12 VAL 121 HB -0.03 -0.00 0.03 -0.04 2.12 2.08 1xyqA12 VAL 121 HG13 -0.02 0.06 0.00 -0.04 0.97 0.96 1xyqA12 VAL 121 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 1xyqA12 VAL 122 H -0.04 0.03 0.06 -0.55 8.24 7.74 1xyqA12 VAL 122 HA -0.10 0.16 0.60 -0.75 4.13 4.04 1xyqA12 VAL 122 HB -0.06 0.03 0.06 -0.04 2.12 2.12 1xyqA12 VAL 122 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.82 1xyqA12 VAL 122 HG23 -0.11 -0.06 0.03 -0.04 0.95 0.76 1xyqA12 GLY 123 H -0.08 -0.02 -0.03 -0.55 8.43 7.74 1xyqA12 GLY 123 HA2 -0.04 0.19 0.59 -0.51 4.01 4.24 1xyqA12 GLY 123 HA3 -0.05 0.03 0.33 -0.51 4.01 3.80 1xyqA12 GLY 124 H -0.07 0.17 -0.01 -0.55 8.43 7.97 1xyqA12 GLY 124 HA2 -0.02 0.11 0.61 -0.51 4.01 4.20 1xyqA12 GLY 124 HA3 -0.01 0.09 0.23 -0.51 4.01 3.81 1xyqA12 LEU 125 H -0.07 0.09 0.00 -0.55 8.37 7.85 1xyqA12 LEU 125 HA -0.19 0.14 0.59 -0.75 4.35 4.15 1xyqA12 LEU 125 HB2 -0.11 0.03 0.16 -0.04 1.64 1.68 1xyqA12 LEU 125 HB3 -0.23 -0.03 0.09 -0.04 1.64 1.42 1xyqA12 LEU 125 HG -0.31 -0.12 0.03 -0.04 1.64 1.19 1xyqA12 LEU 125 HD13 -0.28 0.03 -0.01 -0.04 0.93 0.63 1xyqA12 LEU 125 HD23 -1.15 0.03 -0.01 -0.04 0.89 -0.28 1xyqA12 GLY 126 H 0.12 0.14 -0.04 -0.55 8.43 8.10 1xyqA12 GLY 126 HA2 0.07 0.05 0.28 -0.51 4.01 3.91 1xyqA12 GLY 126 HA3 0.13 0.21 0.78 -0.51 4.01 4.61 1xyqA12 GLY 127 H 0.19 0.21 -0.08 -0.55 8.43 8.20 1xyqA12 GLY 127 HA2 0.04 0.22 0.70 -0.51 4.01 4.46 1xyqA12 GLY 127 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 1xyqA12 TYR 128 H 0.33 -0.04 -0.17 -0.55 8.29 7.86 1xyqA12 TYR 128 HA -0.11 0.25 0.56 -0.75 4.56 4.51 1xyqA12 TYR 128 HB2 0.01 -0.07 -0.03 -0.04 3.06 2.93 1xyqA12 TYR 128 HB3 0.08 0.07 -0.01 -0.04 2.98 3.07 1xyqA12 TYR 128 HD2 0.06 -0.11 -0.18 -0.04 7.15 6.88 1xyqA12 TYR 128 HE2 0.04 0.13 -0.14 -0.04 6.85 6.84 1xyqA12 MET 129 H -0.21 0.63 0.43 -0.55 8.47 8.78 1xyqA12 MET 129 HA 0.02 0.11 0.54 -0.75 4.52 4.45 1xyqA12 MET 129 HB2 -0.74 0.04 -0.02 -0.04 2.15 1.39 1xyqA12 MET 129 HB3 -0.07 -0.01 -0.02 -0.04 2.03 1.89 1xyqA12 MET 129 HG2 -0.03 0.01 0.07 -0.04 2.63 2.63 1xyqA12 MET 129 HG3 -0.13 0.08 -0.36 -0.04 2.56 2.11 1xyqA12 MET 129 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.08 1xyqA12 LEU 130 H 0.05 0.27 0.09 -0.55 8.37 8.23 1xyqA12 LEU 130 HA -0.08 0.12 0.68 -0.75 4.35 4.32 1xyqA12 LEU 130 HB2 -0.33 -0.04 -0.10 -0.04 1.64 1.12 1xyqA12 LEU 130 HB3 -0.05 0.01 0.10 -0.04 1.64 1.66 1xyqA12 LEU 130 HG -0.16 0.25 -0.22 -0.04 1.64 1.47 1xyqA12 LEU 130 HD13 -0.91 -0.01 -0.28 -0.04 0.93 -0.31 1xyqA12 LEU 130 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 1xyqA12 GLY 131 H 0.09 0.29 0.10 -0.55 8.43 8.36 1xyqA12 GLY 131 HA2 0.12 0.04 0.29 -0.51 4.01 3.96 1xyqA12 GLY 131 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 1xyqA12 SER 132 H 0.02 0.09 0.15 -0.55 8.46 8.17 1xyqA12 SER 132 HA 0.01 0.08 0.48 -0.75 4.49 4.31 1xyqA12 SER 132 HB2 0.01 -0.02 0.17 -0.04 3.95 4.08 1xyqA12 SER 132 HB3 0.00 0.00 0.23 -0.04 3.93 4.13 1xyqA12 ALA 133 H -0.01 0.25 0.16 -0.55 8.40 8.25 1xyqA12 ALA 133 HA -0.01 0.19 0.15 -0.75 4.34 3.92 1xyqA12 ALA 133 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 1xyqA12 MET 134 H 0.00 0.60 0.33 -0.55 8.47 8.86 1xyqA12 MET 134 HA 0.00 0.02 0.10 -0.75 4.52 3.89 1xyqA12 MET 134 HB2 -0.00 -0.14 0.19 -0.04 2.15 2.17 1xyqA12 MET 134 HB3 -0.01 0.08 0.19 -0.04 2.03 2.25 1xyqA12 MET 134 HG2 -0.00 0.07 -0.09 -0.04 2.63 2.57 1xyqA12 MET 134 HG3 0.00 0.25 -0.12 -0.04 2.56 2.65 1xyqA12 MET 134 HE3 -0.04 0.03 -0.17 -0.04 2.10 1.88 1xyqA12 SER 135 H 0.01 0.07 0.10 -0.55 8.46 8.10 1xyqA12 SER 135 HA 0.03 0.13 0.46 -0.75 4.49 4.36 1xyqA12 SER 135 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 1xyqA12 SER 135 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1xyqA12 ARG 136 H 0.04 0.07 0.11 -0.55 8.46 8.13 1xyqA12 ARG 136 HA 0.07 0.17 0.46 -0.75 4.34 4.28 1xyqA12 ARG 136 HB2 0.05 -0.09 0.12 -0.04 1.90 1.94 1xyqA12 ARG 136 HB3 0.07 0.07 -0.05 -0.04 1.80 1.85 1xyqA12 ARG 136 HG2 0.04 -0.08 -0.15 -0.04 1.67 1.45 1xyqA12 ARG 136 HG3 0.10 0.13 -0.01 -0.04 1.67 1.85 1xyqA12 ARG 136 HD2 0.06 -0.11 0.04 -0.04 3.22 3.16 1xyqA12 ARG 136 HD3 0.07 -0.08 -0.03 -0.04 3.22 3.13 1xyqA12 PRO 137 HA 0.05 0.07 0.41 -0.51 4.44 4.46 1xyqA12 PRO 137 HB2 -0.01 -0.03 -0.09 -0.04 2.28 2.11 1xyqA12 PRO 137 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 1xyqA12 PRO 137 HG2 0.06 -0.04 0.02 -0.04 2.03 2.03 1xyqA12 PRO 137 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1xyqA12 PRO 137 HD2 0.10 0.07 0.20 -0.04 3.68 4.01 1xyqA12 PRO 137 HD3 0.03 0.29 0.25 -0.04 3.65 4.18 1xyqA12 LEU 138 H 0.05 0.16 0.06 -0.55 8.37 8.10 1xyqA12 LEU 138 HA 0.24 0.16 0.75 -0.75 4.35 4.74 1xyqA12 LEU 138 HB2 0.11 -0.00 0.13 -0.04 1.64 1.83 1xyqA12 LEU 138 HB3 0.19 -0.04 0.03 -0.04 1.64 1.79 1xyqA12 LEU 138 HG 0.11 -0.02 -0.03 -0.04 1.64 1.67 1xyqA12 LEU 138 HD13 0.19 0.00 -0.04 -0.04 0.93 1.03 1xyqA12 LEU 138 HD23 0.09 0.04 -0.20 -0.04 0.89 0.78 1xyqA12 ILE 139 H 0.14 0.31 0.03 -0.55 8.25 8.17 1xyqA12 ILE 139 HA -0.52 0.13 0.73 -0.75 4.18 3.76 1xyqA12 ILE 139 HB -0.63 -0.00 0.07 -0.04 1.89 1.28 1xyqA12 ILE 139 HG12 -0.29 0.09 -0.12 -0.04 1.49 1.13 1xyqA12 ILE 139 HG13 -0.16 -0.07 -0.41 -0.04 1.21 0.53 1xyqA12 ILE 139 HG23 -0.64 -0.01 -0.16 -0.04 0.93 0.07 1xyqA12 ILE 139 HD13 -0.08 0.02 -0.23 -0.04 0.88 0.55 1xyqA12 HIS 140 H -1.31 0.28 0.04 -0.55 8.41 6.87 1xyqA12 HIS 140 HA 0.09 0.08 0.77 -0.75 4.63 4.82 1xyqA12 HIS 140 HB2 0.01 -0.03 0.07 -0.04 3.26 3.27 1xyqA12 HIS 140 HB3 0.04 0.05 0.07 -0.04 3.20 3.31 1xyqA12 HIS 140 HD2 -0.03 -0.02 0.09 -0.04 6.97 6.97 1xyqA12 HIS 140 HE1 0.01 0.09 0.07 -0.04 7.75 7.87 1xyqA12 PHE 141 H 0.28 0.29 0.03 -0.55 8.34 8.39 1xyqA12 PHE 141 HA -0.17 0.12 0.17 -0.75 4.62 3.99 1xyqA12 PHE 141 HB2 -0.14 -0.13 -0.02 -0.04 3.15 2.83 1xyqA12 PHE 141 HB3 -0.13 -0.01 -0.06 -0.04 3.06 2.82 1xyqA12 PHE 141 HD2 -0.24 0.06 -0.03 -0.04 7.28 7.03 1xyqA12 PHE 141 HE2 -0.81 0.03 -0.04 -0.04 7.38 6.52 1xyqA12 PHE 141 HZ -0.16 0.10 0.11 -0.04 7.32 7.33 1xyqA12 GLY 142 H 0.06 0.04 -0.39 -0.55 8.43 7.60 1xyqA12 GLY 142 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 1xyqA12 GLY 142 HA3 0.00 0.21 0.76 -0.51 4.01 4.48 1xyqA12 SER 143 H -0.08 0.11 0.03 -0.55 8.46 7.97 1xyqA12 SER 143 HA -0.21 0.28 0.60 -0.75 4.49 4.40 1xyqA12 SER 143 HB2 -0.89 -0.26 0.05 -0.04 3.95 2.81 1xyqA12 SER 143 HB3 -1.53 -0.02 0.15 -0.04 3.93 2.49 1xyqA12 ASP 144 H -0.21 0.29 0.13 -0.55 8.40 8.06 1xyqA12 ASP 144 HA -0.03 0.15 0.40 -0.75 4.63 4.40 1xyqA12 ASP 144 HB2 0.08 -0.01 0.08 -0.04 2.71 2.82 1xyqA12 ASP 144 HB3 0.04 0.09 0.02 -0.04 2.70 2.81 1xyqA12 TYR 145 H -0.64 0.04 -0.12 -0.55 8.29 7.01 1xyqA12 TYR 145 HA 0.02 0.21 0.48 -0.75 4.56 4.51 1xyqA12 TYR 145 HB2 -0.05 0.08 0.02 -0.04 3.06 3.06 1xyqA12 TYR 145 HB3 -0.01 0.09 0.06 -0.04 2.98 3.08 1xyqA12 TYR 145 HD2 -0.08 0.04 -0.02 -0.04 7.15 7.05 1xyqA12 TYR 145 HE2 -0.04 0.06 0.03 -0.04 6.85 6.85 1xyqA12 GLU 146 H -0.69 0.02 -0.17 -0.55 8.60 7.21 1xyqA12 GLU 146 HA -0.24 0.11 0.46 -0.75 4.29 3.86 1xyqA12 GLU 146 HB2 -0.26 -0.06 0.08 -0.04 2.09 1.82 1xyqA12 GLU 146 HB3 -0.49 0.10 0.04 -0.04 1.99 1.60 1xyqA12 GLU 146 HG2 -0.54 -0.12 0.03 -0.04 2.34 1.66 1xyqA12 GLU 146 HG3 -0.17 0.08 -0.04 -0.04 2.34 2.18 1xyqA12 ASP 147 H -0.13 0.23 -0.38 -0.55 8.40 7.58 1xyqA12 ASP 147 HA 0.17 0.12 0.46 -0.75 4.63 4.62 1xyqA12 ASP 147 HB2 0.11 -0.20 0.23 -0.04 2.71 2.80 1xyqA12 ASP 147 HB3 0.04 0.12 0.17 -0.04 2.70 2.99 1xyqA12 ARG 148 H 0.05 0.10 -0.71 -0.55 8.46 7.35 1xyqA12 ARG 148 HA 0.08 0.15 0.88 -0.75 4.34 4.70 1xyqA12 ARG 148 HB2 0.07 0.04 0.03 -0.04 1.90 2.00 1xyqA12 ARG 148 HB3 0.10 0.03 0.16 -0.04 1.80 2.05 1xyqA12 ARG 148 HG2 0.07 0.00 -0.11 -0.04 1.67 1.59 1xyqA12 ARG 148 HG3 0.04 -0.02 0.07 -0.04 1.67 1.72 1xyqA12 ARG 148 HD2 0.07 -0.02 -0.00 -0.04 3.22 3.22 1xyqA12 ARG 148 HD3 0.05 0.01 -0.01 -0.04 3.22 3.22 1xyqA12 TYR 149 H 0.16 0.61 0.18 -0.55 8.29 8.69 1xyqA12 TYR 149 HA -0.02 0.06 0.34 -0.75 4.56 4.19 1xyqA12 TYR 149 HB2 -0.03 0.07 0.16 -0.04 3.06 3.22 1xyqA12 TYR 149 HB3 -0.12 0.00 0.15 -0.04 2.98 2.97 1xyqA12 TYR 149 HD2 -0.01 0.00 -0.03 -0.04 7.15 7.07 1xyqA12 TYR 149 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.76 1xyqA12 TYR 150 H 0.16 0.35 -0.09 -0.55 8.29 8.16 1xyqA12 TYR 150 HA -0.03 0.09 0.43 -0.75 4.56 4.29 1xyqA12 TYR 150 HB2 0.19 0.01 0.08 -0.04 3.06 3.30 1xyqA12 TYR 150 HB3 -0.22 0.04 0.13 -0.04 2.98 2.88 1xyqA12 TYR 150 HD2 0.22 -0.00 -0.04 -0.04 7.15 7.29 1xyqA12 TYR 150 HE2 0.15 0.05 0.04 -0.04 6.85 7.05 1xyqA12 ARG 151 H -0.00 0.11 -0.58 -0.55 8.46 7.44 1xyqA12 ARG 151 HA -0.62 0.05 0.36 -0.75 4.34 3.37 1xyqA12 ARG 151 HB2 -0.15 -0.03 0.15 -0.04 1.90 1.83 1xyqA12 ARG 151 HB3 -0.03 0.24 0.23 -0.04 1.80 2.19 1xyqA12 ARG 151 HG2 -0.02 0.13 0.15 -0.04 1.67 1.89 1xyqA12 ARG 151 HG3 -0.04 -0.03 -0.18 -0.04 1.67 1.37 1xyqA12 ARG 151 HD2 0.06 0.14 0.10 -0.04 3.22 3.48 1xyqA12 ARG 151 HD3 0.04 -0.06 0.05 -0.04 3.22 3.20 1xyqA12 GLU 152 H -0.13 0.54 -0.16 -0.55 8.60 8.30 1xyqA12 GLU 152 HA -0.07 0.01 0.35 -0.75 4.29 3.83 1xyqA12 GLU 152 HB2 -0.15 0.20 0.11 -0.04 2.09 2.21 1xyqA12 GLU 152 HB3 -0.10 -0.04 0.10 -0.04 1.99 1.91 1xyqA12 GLU 152 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 1xyqA12 GLU 152 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1xyqA12 ASN 153 H -0.44 0.27 -0.72 -0.55 8.53 7.09 1xyqA12 ASN 153 HA -0.87 0.16 0.78 -0.75 4.76 4.08 1xyqA12 ASN 153 HB2 -0.47 -0.01 0.02 -0.04 2.88 2.39 1xyqA12 ASN 153 HB3 -0.30 0.00 0.10 -0.04 2.79 2.55 1xyqA12 ASN 153 HD21 -0.19 0.20 -0.48 -0.04 7.03 6.52 1xyqA12 ASN 153 HD22 -0.26 -0.01 -0.13 -0.04 7.74 7.30 1xyqA12 MET 154 H -0.70 0.38 0.03 -0.55 8.47 7.63 1xyqA12 MET 154 HA -0.77 0.06 0.11 -0.75 4.52 3.16 1xyqA12 MET 154 HB2 -0.47 0.08 0.26 -0.04 2.15 1.98 1xyqA12 MET 154 HB3 -0.22 0.00 0.04 -0.04 2.03 1.81 1xyqA12 MET 154 HG2 -0.05 -0.02 0.05 -0.04 2.63 2.56 1xyqA12 MET 154 HG3 -1.16 -0.06 -0.10 -0.04 2.56 1.20 1xyqA12 MET 154 HE3 -0.05 0.01 -0.09 -0.04 2.10 1.93 1xyqA12 TYR 155 H -0.85 0.11 -0.20 -0.55 8.29 6.80 1xyqA12 TYR 155 HA -0.04 0.06 0.43 -0.75 4.56 4.26 1xyqA12 TYR 155 HB2 -0.05 0.03 -0.00 -0.04 3.06 3.00 1xyqA12 TYR 155 HB3 -0.05 -0.03 0.08 -0.04 2.98 2.94 1xyqA12 TYR 155 HD2 -0.08 0.03 -0.12 -0.04 7.15 6.94 1xyqA12 TYR 155 HE2 -0.08 -0.00 -0.02 -0.04 6.85 6.70 1xyqA12 ARG 156 H -0.40 0.57 -0.29 -0.55 8.46 7.78 1xyqA12 ARG 156 HA 0.07 0.04 0.57 -0.75 4.34 4.27 1xyqA12 ARG 156 HB2 -0.29 0.05 0.05 -0.04 1.90 1.66 1xyqA12 ARG 156 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.80 1xyqA12 ARG 156 HG2 -0.17 0.05 0.08 -0.04 1.67 1.59 1xyqA12 ARG 156 HG3 -0.08 -0.07 0.07 -0.04 1.67 1.55 1xyqA12 ARG 156 HD2 0.19 0.03 -0.08 -0.04 3.22 3.32 1xyqA12 ARG 156 HD3 0.27 -0.04 -0.02 -0.04 3.22 3.40 1xyqA12 TYR 157 H -0.10 0.41 -0.19 -0.55 8.29 7.87 1xyqA12 TYR 157 HA -0.05 0.01 0.45 -0.75 4.56 4.22 1xyqA12 TYR 157 HB2 -0.03 0.09 0.12 -0.04 3.06 3.21 1xyqA12 TYR 157 HB3 -0.06 -0.01 0.10 -0.04 2.98 2.97 1xyqA12 TYR 157 HD2 -0.07 0.04 0.03 -0.04 7.15 7.11 1xyqA12 TYR 157 HE2 0.09 -0.05 -0.04 -0.04 6.85 6.81 1xyqA12 PRO 158 HA 0.11 0.11 0.47 -0.51 4.44 4.63 1xyqA12 PRO 158 HB2 0.08 -0.07 0.13 -0.04 2.28 2.38 1xyqA12 PRO 158 HB3 0.22 0.03 0.15 -0.04 2.02 2.38 1xyqA12 PRO 158 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.00 1xyqA12 PRO 158 HG3 0.04 0.00 0.08 -0.04 2.03 2.11 1xyqA12 PRO 158 HD2 -0.07 0.03 0.18 -0.04 3.68 3.77 1xyqA12 PRO 158 HD3 -0.17 0.13 0.22 -0.04 3.65 3.79 1xyqA12 ASN 159 H 0.05 0.04 0.20 -0.55 8.53 8.28 1xyqA12 ASN 159 HA 0.03 0.26 0.78 -0.75 4.76 5.07 1xyqA12 ASN 159 HB2 0.02 -0.07 0.26 -0.04 2.88 3.04 1xyqA12 ASN 159 HB3 0.04 0.07 0.06 -0.04 2.79 2.92 1xyqA12 ASN 159 HD21 0.04 -0.00 0.04 -0.04 7.03 7.07 1xyqA12 ASN 159 HD22 0.05 0.09 0.02 -0.04 7.74 7.86 1xyqA12 GLN 160 H 0.01 0.04 0.06 -0.55 8.47 8.04 1xyqA12 GLN 160 HA -0.03 0.12 0.69 -0.75 4.36 4.39 1xyqA12 GLN 160 HB2 -0.07 -0.05 -0.09 -0.04 2.15 1.91 1xyqA12 GLN 160 HB3 -0.10 -0.02 -0.11 -0.04 2.02 1.75 1xyqA12 GLN 160 HG2 -0.02 0.13 -0.57 -0.04 2.40 1.90 1xyqA12 GLN 160 HG3 -0.01 -0.22 -0.37 -0.04 2.39 1.75 1xyqA12 GLN 160 HE21 -0.03 0.59 -0.02 -0.04 6.97 7.47 1xyqA12 GLN 160 HE22 -0.02 -0.15 -0.02 -0.04 7.69 7.46 1xyqA12 VAL 161 H -0.05 0.21 0.09 -0.55 8.24 7.94 1xyqA12 VAL 161 HA 0.01 0.09 0.71 -0.75 4.13 4.19 1xyqA12 VAL 161 HB 0.05 0.11 -0.04 -0.04 2.12 2.20 1xyqA12 VAL 161 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1xyqA12 VAL 161 HG23 -0.02 -0.01 -0.34 -0.04 0.95 0.54 1xyqA12 TYR 162 H 0.30 0.12 0.16 -0.55 8.29 8.32 1xyqA12 TYR 162 HA 0.24 0.25 0.80 -0.75 4.56 5.10 1xyqA12 TYR 162 HB2 0.17 -0.00 0.04 -0.04 3.06 3.22 1xyqA12 TYR 162 HB3 0.28 -0.03 0.04 -0.04 2.98 3.23 1xyqA12 TYR 162 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.07 1xyqA12 TYR 162 HE2 0.04 0.02 -0.06 -0.04 6.85 6.80 1xyqA12 TYR 163 H 0.27 0.48 0.40 -0.55 8.29 8.88 1xyqA12 TYR 163 HA 0.20 0.02 0.54 -0.75 4.56 4.56 1xyqA12 TYR 163 HB2 0.21 0.04 0.00 -0.04 3.06 3.27 1xyqA12 TYR 163 HB3 0.19 0.11 -0.24 -0.04 2.98 3.00 1xyqA12 TYR 163 HD2 -0.01 0.11 -0.23 -0.04 7.15 6.98 1xyqA12 TYR 163 HE2 -0.00 -0.05 -0.27 -0.04 6.85 6.48 1xyqA12 ARG 164 H -0.11 0.15 0.11 -0.55 8.46 8.06 1xyqA12 ARG 164 HA -0.44 0.34 0.82 -0.75 4.34 4.31 1xyqA12 ARG 164 HB2 -0.63 0.13 -0.08 -0.04 1.90 1.28 1xyqA12 ARG 164 HB3 -0.42 -0.03 -0.06 -0.04 1.80 1.25 1xyqA12 ARG 164 HG2 -1.08 -0.01 -0.13 -0.04 1.67 0.40 1xyqA12 ARG 164 HG3 -2.05 -0.12 -0.24 -0.04 1.67 -0.79 1xyqA12 ARG 164 HD2 -0.32 -0.03 -0.09 -0.04 3.22 2.73 1xyqA12 ARG 164 HD3 -0.29 0.04 -0.02 -0.04 3.22 2.91 1xyqA12 PRO 165 HA -0.09 0.12 0.38 -0.51 4.44 4.34 1xyqA12 PRO 165 HB2 0.01 -0.11 0.07 -0.04 2.28 2.21 1xyqA12 PRO 165 HB3 -0.03 0.12 0.11 -0.04 2.02 2.17 1xyqA12 PRO 165 HG2 0.11 -0.09 0.01 -0.04 2.03 2.02 1xyqA12 PRO 165 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 1xyqA12 PRO 165 HD2 -0.13 0.02 0.20 -0.04 3.68 3.72 1xyqA12 PRO 165 HD3 -0.16 0.34 0.24 -0.04 3.65 4.04 1xyqA12 VAL 166 H -0.07 0.18 0.08 -0.55 8.24 7.88 1xyqA12 VAL 166 HA -0.24 0.15 0.49 -0.75 4.13 3.77 1xyqA12 VAL 166 HB -0.26 0.05 -0.01 -0.04 2.12 1.86 1xyqA12 VAL 166 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.65 1xyqA12 VAL 166 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.75 1xyqA12 ASP 167 H 0.13 -0.03 -0.60 -0.55 8.40 7.36 1xyqA12 ASP 167 HA 0.10 0.10 0.20 -0.75 4.63 4.29 1xyqA12 ASP 167 HB2 0.07 -0.03 0.06 -0.04 2.71 2.77 1xyqA12 ASP 167 HB3 0.09 -0.09 0.08 -0.04 2.70 2.74 1xyqA12 GLN 168 H -0.00 0.09 -0.12 -0.55 8.47 7.89 1xyqA12 GLN 168 HA -0.18 0.15 0.55 -0.75 4.36 4.13 1xyqA12 GLN 168 HB2 -0.20 -0.04 0.07 -0.04 2.15 1.94 1xyqA12 GLN 168 HB3 -0.78 0.00 0.09 -0.04 2.02 1.29 1xyqA12 GLN 168 HG2 -0.23 -0.02 0.06 -0.04 2.40 2.18 1xyqA12 GLN 168 HG3 -0.29 0.02 0.13 -0.04 2.39 2.20 1xyqA12 GLN 168 HE21 -0.08 -0.01 0.02 -0.04 6.97 6.85 1xyqA12 GLN 168 HE22 -0.06 -0.00 0.00 -0.04 7.69 7.59 1xyqA12 TYR 169 H 0.03 0.74 -0.71 -0.55 8.29 7.80 1xyqA12 TYR 169 HA 0.00 0.03 0.57 -0.75 4.56 4.41 1xyqA12 TYR 169 HB2 -0.08 0.12 -0.29 -0.04 3.06 2.77 1xyqA12 TYR 169 HB3 -0.03 -0.08 -0.06 -0.04 2.98 2.77 1xyqA12 TYR 169 HD2 -0.04 -0.11 -0.42 -0.04 7.15 6.54 1xyqA12 TYR 169 HE2 -0.04 -0.07 -0.07 -0.04 6.85 6.63 1xyqA12 SER 170 H 0.15 0.08 0.01 -0.55 8.46 8.16 1xyqA12 SER 170 HA 0.21 0.19 0.27 -0.75 4.49 4.40 1xyqA12 SER 170 HB2 0.16 0.24 0.14 -0.04 3.95 4.44 1xyqA12 SER 170 HB3 0.12 -0.15 0.05 -0.04 3.93 3.91 1xyqA12 ASN 171 H 0.09 0.10 0.14 -0.55 8.53 8.32 1xyqA12 ASN 171 HA 0.08 0.14 0.47 -0.75 4.76 4.68 1xyqA12 ASN 171 HB2 -0.00 -0.18 -0.04 -0.04 2.88 2.62 1xyqA12 ASN 171 HB3 0.02 0.02 0.14 -0.04 2.79 2.93 1xyqA12 ASN 171 HD21 0.07 0.04 0.03 -0.04 7.03 7.13 1xyqA12 ASN 171 HD22 0.05 0.08 0.03 -0.04 7.74 7.86 1xyqA12 GLN 172 H -0.00 0.17 0.20 -0.55 8.47 8.29 1xyqA12 GLN 172 HA -0.06 0.19 0.42 -0.75 4.36 4.15 1xyqA12 GLN 172 HB2 -0.07 0.11 0.14 -0.04 2.15 2.30 1xyqA12 GLN 172 HB3 -0.12 -0.05 0.09 -0.04 2.02 1.90 1xyqA12 GLN 172 HG2 -0.32 -0.11 -0.06 -0.04 2.40 1.87 1xyqA12 GLN 172 HG3 -0.75 0.06 0.06 -0.04 2.39 1.72 1xyqA12 GLN 172 HE21 -0.07 0.04 0.00 -0.04 6.97 6.91 1xyqA12 GLN 172 HE22 -0.08 -0.03 0.03 -0.04 7.69 7.57 1xyqA12 ASN 173 H -0.10 0.09 -0.11 -0.55 8.53 7.86 1xyqA12 ASN 173 HA -0.41 0.07 0.22 -0.75 4.76 3.89 1xyqA12 ASN 173 HB2 -0.14 0.03 0.12 -0.04 2.88 2.84 1xyqA12 ASN 173 HB3 -0.17 0.01 0.11 -0.04 2.79 2.70 1xyqA12 ASN 173 HD21 -0.12 0.00 0.02 -0.04 7.03 6.90 1xyqA12 ASN 173 HD22 -0.06 0.04 0.01 -0.04 7.74 7.69 1xyqA12 SER 174 H -0.09 0.14 -0.12 -0.55 8.46 7.85 1xyqA12 SER 174 HA -0.08 0.07 0.37 -0.75 4.49 4.09 1xyqA12 SER 174 HB2 0.04 0.02 0.09 -0.04 3.95 4.07 1xyqA12 SER 174 HB3 0.05 0.08 0.18 -0.04 3.93 4.20 1xyqA12 PHE 175 H -0.16 0.26 -1.03 -0.55 8.34 6.86 1xyqA12 PHE 175 HA -0.19 0.12 0.64 -0.75 4.62 4.44 1xyqA12 PHE 175 HB2 -0.38 0.10 -0.06 -0.04 3.15 2.76 1xyqA12 PHE 175 HB3 -0.27 0.08 -0.08 -0.04 3.06 2.75 1xyqA12 PHE 175 HD2 -0.45 -0.04 0.00 -0.04 7.28 6.75 1xyqA12 PHE 175 HE2 -0.56 -0.07 0.00 -0.04 7.38 6.71 1xyqA12 PHE 175 HZ -0.06 0.06 -0.05 -0.04 7.32 7.24 1xyqA12 VAL 176 H -0.59 0.79 0.28 -0.55 8.24 8.18 1xyqA12 VAL 176 HA -1.03 0.08 0.38 -0.75 4.13 2.80 1xyqA12 VAL 176 HB -0.29 0.01 0.12 -0.04 2.12 1.91 1xyqA12 VAL 176 HG13 -0.20 0.01 -0.01 -0.04 0.97 0.72 1xyqA12 VAL 176 HG23 -0.66 0.03 0.03 -0.04 0.95 0.30 1xyqA12 HIS 177 H -0.13 0.42 -0.07 -0.55 8.41 8.08 1xyqA12 HIS 177 HA -0.14 0.06 0.42 -0.75 4.63 4.22 1xyqA12 HIS 177 HB2 -0.08 0.05 0.10 -0.04 3.26 3.29 1xyqA12 HIS 177 HB3 -0.07 0.01 0.05 -0.04 3.20 3.14 1xyqA12 HIS 177 HD2 -0.05 0.01 -0.02 -0.04 6.97 6.87 1xyqA12 HIS 177 HE1 -0.10 0.00 -0.01 -0.04 7.75 7.60 1xyqA12 ASP 178 H -0.04 0.14 -0.31 -0.55 8.40 7.64 1xyqA12 ASP 178 HA 0.04 0.03 0.45 -0.75 4.63 4.40 1xyqA12 ASP 178 HB2 0.02 0.01 -0.02 -0.04 2.71 2.69 1xyqA12 ASP 178 HB3 0.10 0.04 -0.11 -0.04 2.70 2.69 1xyqA12 CYS 179 H -0.20 0.46 -0.27 -0.55 8.50 7.94 1xyqA12 CYS 179 HA 0.12 0.02 0.28 -0.75 4.58 4.24 1xyqA12 CYS 179 HB2 -0.73 0.04 0.01 -0.04 2.97 2.24 1xyqA12 CYS 179 HB3 -0.38 0.06 0.21 -0.04 2.97 2.81 1xyqA12 VAL 180 H -0.12 0.65 -0.04 -0.55 8.24 8.17 1xyqA12 VAL 180 HA -0.05 0.03 0.46 -0.75 4.13 3.81 1xyqA12 VAL 180 HB -0.11 0.07 0.19 -0.04 2.12 2.23 1xyqA12 VAL 180 HG13 -0.11 -0.02 -0.06 -0.04 0.97 0.73 1xyqA12 VAL 180 HG23 -0.14 -0.02 -0.11 -0.04 0.95 0.64 1xyqA12 ASN 181 H -0.04 0.59 -0.09 -0.55 8.53 8.44 1xyqA12 ASN 181 HA -0.04 -0.06 0.29 -0.75 4.76 4.20 1xyqA12 ASN 181 HB2 -0.02 0.06 0.14 -0.04 2.88 3.02 1xyqA12 ASN 181 HB3 0.01 0.08 0.20 -0.04 2.79 3.03 1xyqA12 ASN 181 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1xyqA12 ASN 181 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1xyqA12 ILE 182 H 0.03 0.66 -0.17 -0.55 8.25 8.21 1xyqA12 ILE 182 HA -0.08 -0.01 0.23 -0.75 4.18 3.57 1xyqA12 ILE 182 HB 0.11 0.17 0.12 -0.04 1.89 2.24 1xyqA12 ILE 182 HG12 0.03 0.10 0.08 -0.04 1.49 1.65 1xyqA12 ILE 182 HG13 -0.22 -0.06 -0.01 -0.04 1.21 0.88 1xyqA12 ILE 182 HG23 -0.33 -0.03 -0.08 -0.04 0.93 0.45 1xyqA12 ILE 182 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.61 1xyqA12 THR 183 H 0.05 0.45 -0.29 -0.55 8.28 7.94 1xyqA12 THR 183 HA 0.18 0.06 0.63 -0.75 4.39 4.50 1xyqA12 THR 183 HB 0.06 0.03 0.21 -0.04 4.32 4.58 1xyqA12 THR 183 HG23 0.14 -0.02 0.08 -0.04 1.22 1.38 1xyqA12 VAL 184 H -0.01 0.77 0.16 -0.55 8.24 8.61 1xyqA12 VAL 184 HA -0.04 0.01 0.52 -0.75 4.13 3.87 1xyqA12 VAL 184 HB -0.06 0.15 -0.02 -0.04 2.12 2.14 1xyqA12 VAL 184 HG13 -0.11 -0.02 -0.11 -0.04 0.97 0.70 1xyqA12 VAL 184 HG23 -0.10 -0.02 -0.04 -0.04 0.95 0.75 1xyqA12 LYS 185 H -0.05 0.76 -0.12 -0.55 8.42 8.46 1xyqA12 LYS 185 HA -0.09 -0.07 0.32 -0.75 4.32 3.74 1xyqA12 LYS 185 HB2 -0.06 -0.01 0.05 -0.04 1.87 1.81 1xyqA12 LYS 185 HB3 -0.07 0.20 0.06 -0.04 1.79 1.94 1xyqA12 LYS 185 HG2 -0.07 -0.00 -0.20 -0.04 1.46 1.15 1xyqA12 LYS 185 HG3 -0.06 -0.07 0.00 -0.04 1.46 1.29 1xyqA12 LYS 185 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.52 1xyqA12 LYS 185 HD3 -0.08 -0.05 -0.07 -0.04 1.68 1.44 1xyqA12 LYS 185 HE2 -0.11 0.03 -0.07 -0.04 2.99 2.81 1xyqA12 LYS 185 HE3 -0.12 -0.03 -0.03 -0.04 2.99 2.76 1xyqA12 GLN 186 H -0.00 0.40 -0.37 -0.55 8.47 7.94 1xyqA12 GLN 186 HA -0.06 0.01 0.50 -0.75 4.36 4.06 1xyqA12 GLN 186 HB2 0.09 0.21 0.25 -0.04 2.15 2.65 1xyqA12 GLN 186 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 1xyqA12 GLN 186 HG2 -0.09 -0.01 0.05 -0.04 2.40 2.31 1xyqA12 GLN 186 HG3 -0.08 0.03 0.10 -0.04 2.39 2.39 1xyqA12 GLN 186 HE21 0.19 0.00 0.01 -0.04 6.97 7.14 1xyqA12 GLN 186 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 1xyqA12 HIS 187 H 0.12 0.38 -0.06 -0.55 8.41 8.30 1xyqA12 HIS 187 HA -0.00 0.06 0.57 -0.75 4.63 4.50 1xyqA12 HIS 187 HB2 -0.09 0.06 0.21 -0.04 3.26 3.39 1xyqA12 HIS 187 HB3 -0.06 -0.04 0.04 -0.04 3.20 3.10 1xyqA12 HIS 187 HD2 0.03 0.08 0.06 -0.04 6.97 7.10 1xyqA12 HIS 187 HE1 0.10 0.11 0.05 -0.04 7.75 7.97 1xyqA12 THR 188 H -0.17 0.57 -0.20 -0.55 8.28 7.93 1xyqA12 THR 188 HA -0.91 0.04 0.48 -0.75 4.39 3.24 1xyqA12 THR 188 HB -0.28 0.10 0.00 -0.04 4.32 4.10 1xyqA12 THR 188 HG23 -0.07 0.01 -0.01 -0.04 1.22 1.11 1xyqA12 VAL 189 H -0.07 0.77 0.09 -0.55 8.24 8.48 1xyqA12 VAL 189 HA 0.01 -0.09 0.18 -0.75 4.13 3.48 1xyqA12 VAL 189 HB -0.02 -0.00 0.04 -0.04 2.12 2.10 1xyqA12 VAL 189 HG13 -0.03 0.02 0.03 -0.04 0.97 0.94 1xyqA12 VAL 189 HG23 -0.05 0.03 0.09 -0.04 0.95 0.99 1xyqA12 THR 190 H -0.04 0.54 -0.08 -0.55 8.28 8.15 1xyqA12 THR 190 HA -0.01 -0.00 0.39 -0.75 4.39 4.02 1xyqA12 THR 190 HB -0.06 0.13 0.13 -0.04 4.32 4.47 1xyqA12 THR 190 HG23 -0.03 -0.03 -0.00 -0.04 1.22 1.12 1xyqA12 THR 191 H 0.13 0.41 -0.42 -0.55 8.28 7.85 1xyqA12 THR 191 HA 0.08 0.14 0.93 -0.75 4.39 4.79 1xyqA12 THR 191 HB 0.29 0.11 0.11 -0.04 4.32 4.79 1xyqA12 THR 191 HG23 0.05 -0.04 0.08 -0.04 1.22 1.27 1xyqA12 THR 192 H 0.20 0.81 0.29 -0.55 8.28 9.03 1xyqA12 THR 192 HA 0.11 -0.05 0.15 -0.75 4.39 3.85 1xyqA12 THR 192 HB 0.10 0.03 -0.07 -0.04 4.32 4.34 1xyqA12 THR 192 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.12 1xyqA12 THR 193 H 0.05 0.62 -0.10 -0.55 8.28 8.30 1xyqA12 THR 193 HA 0.02 0.03 0.49 -0.75 4.39 4.17 1xyqA12 THR 193 HB 0.02 0.15 0.10 -0.04 4.32 4.55 1xyqA12 THR 193 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.01 1xyqA12 LYS 194 H 0.04 0.25 -0.67 -0.55 8.42 7.49 1xyqA12 LYS 194 HA 0.01 0.13 0.83 -0.75 4.32 4.54 1xyqA12 LYS 194 HB2 0.03 0.07 0.21 -0.04 1.87 2.13 1xyqA12 LYS 194 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 1xyqA12 LYS 194 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 1xyqA12 LYS 194 HG3 0.03 0.16 0.08 -0.04 1.46 1.68 1xyqA12 LYS 194 HD2 0.02 0.04 0.07 -0.04 1.69 1.78 1xyqA12 LYS 194 HD3 0.02 -0.05 0.08 -0.04 1.68 1.69 1xyqA12 LYS 194 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1xyqA12 LYS 194 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1xyqA12 GLY 195 H 0.04 0.25 0.05 -0.55 8.43 8.22 1xyqA12 GLY 195 HA2 0.02 0.05 0.27 -0.51 4.01 3.85 1xyqA12 GLY 195 HA3 0.01 0.12 0.72 -0.51 4.01 4.35 1xyqA12 GLU 196 H 0.02 0.38 0.06 -0.55 8.60 8.51 1xyqA12 GLU 196 HA -0.07 0.03 0.58 -0.75 4.29 4.07 1xyqA12 GLU 196 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 1xyqA12 GLU 196 HB3 -0.05 -0.05 0.10 -0.04 1.99 1.95 1xyqA12 GLU 196 HG2 -0.14 -0.01 0.03 -0.04 2.34 2.19 1xyqA12 GLU 196 HG3 -0.21 0.06 0.05 -0.04 2.34 2.19 1xyqA12 ASN 197 H -0.03 0.40 0.26 -0.55 8.53 8.61 1xyqA12 ASN 197 HA 0.14 0.09 0.58 -0.75 4.76 4.82 1xyqA12 ASN 197 HB2 0.06 -0.06 0.03 -0.04 2.88 2.86 1xyqA12 ASN 197 HB3 0.03 0.09 0.09 -0.04 2.79 2.97 1xyqA12 ASN 197 HD21 -0.12 -0.04 -0.14 -0.04 7.03 6.69 1xyqA12 ASN 197 HD22 -0.06 -0.02 -0.07 -0.04 7.74 7.55 1xyqA12 PHE 198 H 0.23 0.23 0.10 -0.55 8.34 8.35 1xyqA12 PHE 198 HA 0.03 0.09 0.81 -0.75 4.62 4.80 1xyqA12 PHE 198 HB2 0.03 -0.01 0.06 -0.04 3.15 3.18 1xyqA12 PHE 198 HB3 0.04 -0.04 -0.06 -0.04 3.06 2.95 1xyqA12 PHE 198 HD2 0.04 -0.11 -0.20 -0.04 7.28 6.97 1xyqA12 PHE 198 HE2 0.06 0.04 0.00 -0.04 7.38 7.44 1xyqA12 PHE 198 HZ 0.07 0.08 -0.02 -0.04 7.32 7.41 1xyqA12 THR 199 H 0.07 0.13 0.11 -0.55 8.28 8.04 1xyqA12 THR 199 HA 0.06 0.22 0.67 -0.75 4.39 4.59 1xyqA12 THR 199 HB 0.04 -0.06 0.16 -0.04 4.32 4.41 1xyqA12 THR 199 HG23 0.02 0.06 0.00 -0.04 1.22 1.25 1xyqA12 GLU 200 H 0.05 0.23 0.15 -0.55 8.60 8.48 1xyqA12 GLU 200 HA 0.05 0.13 0.36 -0.75 4.29 4.08 1xyqA12 GLU 200 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 1xyqA12 GLU 200 HB3 0.03 0.07 0.13 -0.04 1.99 2.18 1xyqA12 GLU 200 HG2 0.03 0.00 0.10 -0.04 2.34 2.43 1xyqA12 GLU 200 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.25 1xyqA12 THR 201 H 0.06 0.07 -0.24 -0.55 8.28 7.62 1xyqA12 THR 201 HA 0.08 0.14 0.41 -0.75 4.39 4.27 1xyqA12 THR 201 HB 0.07 0.00 0.05 -0.04 4.32 4.41 1xyqA12 THR 201 HG23 0.06 0.02 -0.05 -0.04 1.22 1.22 1xyqA12 ASP 202 H 0.11 0.02 -0.17 -0.55 8.40 7.81 1xyqA12 ASP 202 HA 0.18 0.10 0.28 -0.75 4.63 4.43 1xyqA12 ASP 202 HB2 0.19 -0.07 0.14 -0.04 2.71 2.93 1xyqA12 ASP 202 HB3 0.29 0.13 0.02 -0.04 2.70 3.10 1xyqA12 VAL 203 H 0.15 0.41 -0.31 -0.55 8.24 7.94 1xyqA12 VAL 203 HA 0.07 0.10 0.58 -0.75 4.13 4.14 1xyqA12 VAL 203 HB -0.01 -0.04 -0.04 -0.04 2.12 1.99 1xyqA12 VAL 203 HG13 0.03 0.03 -0.09 -0.04 0.97 0.91 1xyqA12 VAL 203 HG23 0.04 0.04 0.01 -0.04 0.95 0.99 1xyqA12 LYS 204 H 0.07 0.47 -0.16 -0.55 8.42 8.25 1xyqA12 LYS 204 HA 0.00 -0.04 0.25 -0.75 4.32 3.78 1xyqA12 LYS 204 HB2 0.09 0.11 0.24 -0.04 1.87 2.26 1xyqA12 LYS 204 HB3 0.09 -0.03 0.03 -0.04 1.79 1.84 1xyqA12 LYS 204 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1xyqA12 LYS 204 HG3 0.01 -0.00 0.09 -0.04 1.46 1.52 1xyqA12 LYS 204 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.57 1xyqA12 LYS 204 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1xyqA12 LYS 204 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 1xyqA12 LYS 204 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 1xyqA12 MET 205 H 0.16 0.46 -0.40 -0.55 8.47 8.14 1xyqA12 MET 205 HA 0.41 0.00 0.51 -0.75 4.52 4.69 1xyqA12 MET 205 HB2 0.23 0.18 0.13 -0.04 2.15 2.65 1xyqA12 MET 205 HB3 0.34 0.01 -0.00 -0.04 2.03 2.34 1xyqA12 MET 205 HG2 0.19 -0.01 0.01 -0.04 2.63 2.78 1xyqA12 MET 205 HG3 0.21 -0.03 -0.06 -0.04 2.56 2.63 1xyqA12 MET 205 HE3 -0.27 -0.01 0.02 -0.04 2.10 1.80 1xyqA12 ILE 206 H 0.11 0.39 -0.08 -0.55 8.25 8.12 1xyqA12 ILE 206 HA -0.36 0.07 0.41 -0.75 4.18 3.55 1xyqA12 ILE 206 HB -0.04 0.07 0.21 -0.04 1.89 2.09 1xyqA12 ILE 206 HG12 0.19 0.01 0.04 -0.04 1.49 1.70 1xyqA12 ILE 206 HG13 0.20 0.04 0.13 -0.04 1.21 1.55 1xyqA12 ILE 206 HG23 -0.24 -0.01 -0.00 -0.04 0.93 0.64 1xyqA12 ILE 206 HD13 0.14 -0.01 -0.00 -0.04 0.88 0.97 1xyqA12 GLU 207 H -0.05 0.79 -0.03 -0.55 8.60 8.76 1xyqA12 GLU 207 HA -0.13 -0.03 0.28 -0.75 4.29 3.66 1xyqA12 GLU 207 HB2 -0.08 0.05 0.01 -0.04 2.09 2.03 1xyqA12 GLU 207 HB3 -0.13 -0.04 -0.01 -0.04 1.99 1.77 1xyqA12 GLU 207 HG2 -0.08 0.01 -0.05 -0.04 2.34 2.18 1xyqA12 GLU 207 HG3 -0.05 -0.06 -0.37 -0.04 2.34 1.82 1xyqA12 ARG 208 H -0.11 0.53 -0.32 -0.55 8.46 8.00 1xyqA12 ARG 208 HA -0.27 -0.02 0.42 -0.75 4.34 3.71 1xyqA12 ARG 208 HB2 -0.25 0.28 0.20 -0.04 1.90 2.09 1xyqA12 ARG 208 HB3 -0.55 -0.04 -0.03 -0.04 1.80 1.15 1xyqA12 ARG 208 HG2 -1.70 -0.05 0.01 -0.04 1.67 -0.11 1xyqA12 ARG 208 HG3 -0.60 -0.06 0.04 -0.04 1.67 1.01 1xyqA12 ARG 208 HD2 -0.23 -0.08 0.04 -0.04 3.22 2.91 1xyqA12 ARG 208 HD3 -0.25 0.04 0.03 -0.04 3.22 3.00 1xyqA12 VAL 209 H -0.20 0.38 -0.36 -0.55 8.24 7.52 1xyqA12 VAL 209 HA -0.11 0.03 0.52 -0.75 4.13 3.81 1xyqA12 VAL 209 HB -0.49 0.12 0.21 -0.04 2.12 1.91 1xyqA12 VAL 209 HG13 -0.34 0.00 -0.09 -0.04 0.97 0.51 1xyqA12 VAL 209 HG23 0.12 0.00 0.03 -0.04 0.95 1.05 1xyqA12 VAL 210 H -0.21 0.72 0.12 -0.55 8.24 8.32 1xyqA12 VAL 210 HA -0.11 0.08 0.39 -0.75 4.13 3.73 1xyqA12 VAL 210 HB -0.14 -0.02 0.06 -0.04 2.12 1.99 1xyqA12 VAL 210 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.87 1xyqA12 VAL 210 HG23 -0.18 0.04 -0.01 -0.04 0.95 0.76 1xyqA12 GLU 211 H -0.15 0.66 -0.22 -0.55 8.60 8.34 1xyqA12 GLU 211 HA -0.14 -0.02 0.54 -0.75 4.29 3.92 1xyqA12 GLU 211 HB2 -0.17 0.18 0.16 -0.04 2.09 2.22 1xyqA12 GLU 211 HB3 -0.14 -0.06 -0.05 -0.04 1.99 1.70 1xyqA12 GLU 211 HG2 -0.14 -0.08 0.01 -0.04 2.34 2.09 1xyqA12 GLU 211 HG3 -0.16 0.05 0.03 -0.04 2.34 2.21 1xyqA12 GLN 212 H -0.13 0.51 -0.12 -0.55 8.47 8.18 1xyqA12 GLN 212 HA -0.08 -0.05 0.31 -0.75 4.36 3.79 1xyqA12 GLN 212 HB2 -0.10 0.15 0.24 -0.04 2.15 2.41 1xyqA12 GLN 212 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.89 1xyqA12 GLN 212 HG2 -0.17 0.15 0.09 -0.04 2.40 2.43 1xyqA12 GLN 212 HG3 -0.13 -0.06 -0.07 -0.04 2.39 2.10 1xyqA12 GLN 212 HE21 -0.05 0.01 -0.00 -0.04 6.97 6.89 1xyqA12 GLN 212 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.58 1xyqA12 MET 213 H -0.07 0.78 -0.11 -0.55 8.47 8.51 1xyqA12 MET 213 HA -0.03 0.01 0.42 -0.75 4.52 4.16 1xyqA12 MET 213 HB2 -0.06 0.03 -0.01 -0.04 2.15 2.07 1xyqA12 MET 213 HB3 -0.03 -0.05 -0.16 -0.04 2.03 1.75 1xyqA12 MET 213 HG2 -0.02 -0.03 -0.03 -0.04 2.63 2.52 1xyqA12 MET 213 HG3 -0.04 0.09 0.01 -0.04 2.56 2.57 1xyqA12 MET 213 HE3 -0.06 -0.04 -0.25 -0.04 2.10 1.71 1xyqA12 CYS 214 H -0.07 0.57 -0.25 -0.55 8.50 8.21 1xyqA12 CYS 214 HA -0.01 0.01 0.37 -0.75 4.58 4.20 1xyqA12 CYS 214 HB2 -0.07 0.06 0.10 -0.04 2.97 3.01 1xyqA12 CYS 214 HB3 -0.14 0.05 0.24 -0.04 2.97 3.09 1xyqA12 ILE 215 H -0.05 0.79 -0.10 -0.55 8.25 8.34 1xyqA12 ILE 215 HA 0.17 -0.05 0.36 -0.75 4.18 3.91 1xyqA12 ILE 215 HB -0.02 0.14 0.15 -0.04 1.89 2.12 1xyqA12 ILE 215 HG12 -0.09 -0.10 0.00 -0.04 1.49 1.26 1xyqA12 ILE 215 HG13 -0.11 0.06 0.05 -0.04 1.21 1.16 1xyqA12 ILE 215 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 1xyqA12 ILE 215 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.54 1xyqA12 THR 216 H 0.00 0.67 0.00 -0.55 8.28 8.41 1xyqA12 THR 216 HA 0.00 -0.03 0.43 -0.75 4.39 4.03 1xyqA12 THR 216 HB -0.02 0.13 0.14 -0.04 4.32 4.53 1xyqA12 THR 216 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1xyqA12 GLN 217 H -0.02 0.67 -0.27 -0.55 8.47 8.30 1xyqA12 GLN 217 HA -0.12 0.01 0.48 -0.75 4.36 3.98 1xyqA12 GLN 217 HB2 -0.09 0.18 0.08 -0.04 2.15 2.27 1xyqA12 GLN 217 HB3 -0.18 0.06 0.05 -0.04 2.02 1.91 1xyqA12 GLN 217 HG2 -0.14 -0.04 0.00 -0.04 2.40 2.18 1xyqA12 GLN 217 HG3 -0.42 0.04 -0.04 -0.04 2.39 1.92 1xyqA12 GLN 217 HE21 -1.48 0.03 -0.11 -0.04 6.97 5.37 1xyqA12 GLN 217 HE22 -0.32 -0.03 0.01 -0.04 7.69 7.31 1xyqA12 TYR 218 H 0.15 0.66 -0.05 -0.55 8.29 8.50 1xyqA12 TYR 218 HA -0.12 0.02 0.46 -0.75 4.56 4.16 1xyqA12 TYR 218 HB2 0.12 -0.02 0.08 -0.04 3.06 3.20 1xyqA12 TYR 218 HB3 0.18 0.23 0.16 -0.04 2.98 3.51 1xyqA12 TYR 218 HD2 -0.13 0.09 0.04 -0.04 7.15 7.12 1xyqA12 TYR 218 HE2 -0.24 0.03 -0.04 -0.04 6.85 6.56 1xyqA12 GLN 219 H -0.03 0.46 -0.38 -0.55 8.47 7.99 1xyqA12 GLN 219 HA -0.19 -0.10 0.55 -0.75 4.36 3.86 1xyqA12 GLN 219 HB2 -0.03 0.27 0.18 -0.04 2.15 2.52 1xyqA12 GLN 219 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.04 1xyqA12 GLN 219 HG2 -0.06 -0.08 0.03 -0.04 2.40 2.25 1xyqA12 GLN 219 HG3 -0.06 0.15 -0.04 -0.04 2.39 2.40 1xyqA12 GLN 219 HE21 -0.02 -0.03 -0.10 -0.04 6.97 6.78 1xyqA12 GLN 219 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 1xyqA12 LYS 220 H -0.09 0.37 -0.58 -0.55 8.42 7.56 1xyqA12 LYS 220 HA -0.04 0.10 0.65 -0.75 4.32 4.28 1xyqA12 LYS 220 HB2 -0.07 0.09 0.08 -0.04 1.87 1.92 1xyqA12 LYS 220 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.78 1xyqA12 LYS 220 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.32 1xyqA12 LYS 220 HG3 -0.08 0.21 0.12 -0.04 1.46 1.67 1xyqA12 LYS 220 HD2 -0.05 -0.01 0.06 -0.04 1.69 1.65 1xyqA12 LYS 220 HD3 -0.05 -0.03 0.05 -0.04 1.68 1.62 1xyqA12 LYS 220 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1xyqA12 LYS 220 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.95 1xyqA12 GLU 221 H -0.10 0.34 -0.22 -0.55 8.60 8.07 1xyqA12 GLU 221 HA 0.01 0.16 0.49 -0.75 4.29 4.19 1xyqA12 GLU 221 HB2 -0.02 0.12 0.15 -0.04 2.09 2.29 1xyqA12 GLU 221 HB3 0.01 -0.11 0.02 -0.04 1.99 1.87 1xyqA12 GLU 221 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.27 1xyqA12 GLU 221 HG3 0.09 0.03 -0.04 -0.04 2.34 2.39 1xyqA12 TYR 222 H -0.24 0.68 0.24 -0.55 8.29 8.42 1xyqA12 TYR 222 HA -0.18 0.07 0.36 -0.75 4.56 4.05 1xyqA12 TYR 222 HB2 -1.56 0.05 0.05 -0.04 3.06 1.56 1xyqA12 TYR 222 HB3 -0.50 -0.03 0.15 -0.04 2.98 2.56 1xyqA12 TYR 222 HD2 -0.13 0.00 -0.01 -0.04 7.15 6.97 1xyqA12 TYR 222 HE2 0.14 -0.00 0.00 -0.04 6.85 6.95 1xyqA12 GLU 223 H -0.05 0.29 -0.14 -0.55 8.60 8.15 1xyqA12 GLU 223 HA -0.22 0.04 0.39 -0.75 4.29 3.74 1xyqA12 GLU 223 HB2 -0.04 0.17 0.01 -0.04 2.09 2.19 1xyqA12 GLU 223 HB3 -0.05 -0.04 0.13 -0.04 1.99 1.98 1xyqA12 GLU 223 HG2 0.06 -0.03 0.10 -0.04 2.34 2.42 1xyqA12 GLU 223 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 1xyqA12 ALA 224 H -0.03 0.14 -1.13 -0.55 8.40 6.83 1xyqA12 ALA 224 HA -0.03 0.12 0.70 -0.75 4.34 4.37 1xyqA12 ALA 224 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1xyqA12 TYR 225 H 0.04 0.20 -0.23 -0.55 8.29 7.75 1xyqA12 TYR 225 HA -0.04 0.11 0.75 -0.75 4.56 4.63 1xyqA12 TYR 225 HB2 -0.00 -0.05 0.01 -0.04 3.06 2.98 1xyqA12 TYR 225 HB3 -0.06 0.01 0.25 -0.04 2.98 3.13 1xyqA12 TYR 225 HD2 -0.10 0.05 0.02 -0.04 7.15 7.08 1xyqA12 TYR 225 HE2 0.14 -0.00 0.01 -0.04 6.85 6.95 1xyqA12 ALA 226 H -0.14 0.52 0.05 -0.55 8.40 8.29 1xyqA12 ALA 226 HA -0.26 0.03 0.37 -0.75 4.34 3.73 1xyqA12 ALA 226 HB3 -0.54 0.04 0.01 -0.04 1.41 0.88 1xyqA12 GLN 227 H -0.17 0.20 0.06 -0.55 8.47 8.01 1xyqA12 GLN 227 HA -0.29 0.12 0.69 -0.75 4.36 4.12 1xyqA12 GLN 227 HB2 -0.09 -0.00 0.05 -0.04 2.15 2.07 1xyqA12 GLN 227 HB3 -0.13 0.03 0.24 -0.04 2.02 2.12 1xyqA12 GLN 227 HG2 -0.10 0.20 0.18 -0.04 2.40 2.64 1xyqA12 GLN 227 HG3 -0.08 -0.49 0.21 -0.04 2.39 2.00 1xyqA12 GLN 227 HE21 -0.05 0.30 -0.11 -0.04 6.97 7.07 1xyqA12 GLN 227 HE22 -0.04 -0.09 -0.06 -0.04 7.69 7.47 1xyqA12 ARG 228 H -0.11 -0.13 0.07 -0.55 8.46 7.73 1xyqA12 ARG 228 HA -0.06 0.12 0.37 -0.75 4.34 4.02 1xyqA12 ARG 228 HB2 -0.04 0.02 -0.05 -0.04 1.90 1.79 1xyqA12 ARG 228 HB3 -0.04 0.18 0.08 -0.04 1.80 1.99 1xyqA12 ARG 228 HG2 -0.05 -0.29 -0.07 -0.04 1.67 1.22 1xyqA12 ARG 228 HG3 -0.03 0.04 -0.16 -0.04 1.67 1.47 1xyqA12 ARG 228 HD2 -0.05 0.13 -0.39 -0.04 3.22 2.88 1xyqA12 ARG 228 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.04 1xyqA12 GLY 229 H -0.07 -0.16 0.22 -0.55 8.43 7.87 1xyqA12 GLY 229 HA2 -0.06 0.10 0.25 -0.51 4.01 3.79 1xyqA12 GLY 229 HA3 -0.05 0.21 0.74 -0.51 4.01 4.41 1xyqA12 ALA 230 H -0.05 -0.12 0.21 -0.55 8.40 7.89 1xyqA12 ALA 230 HA -0.03 0.15 0.63 -0.75 4.34 4.34 1xyqA12 ALA 230 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1xyqA12 SER 231 H -0.03 0.15 -0.03 -0.55 8.46 8.00 1xyqA12 SER 231 HA -0.02 0.06 0.10 -0.75 4.49 3.87 1xyqA12 SER 231 HB2 -0.04 0.18 0.30 -0.04 3.95 4.35 1xyqA12 SER 231 HB3 -0.03 0.05 0.08 -0.04 3.93 3.98