============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 11 1.000 -24.888 7.446 -6.212 -99.200 -91.000 PHE 13 1.000 -31.959 9.735 -3.142 -99.200 -91.000 PHE 24 1.000 -37.051 11.195 -4.979 -99.200 -91.000 PHE 30 1.000 -26.227 10.682 -11.369 -99.200 -91.000 TYR 43 0.840 -15.845 3.020 -8.342 -99.200 -91.000 PHE 45 1.000 -21.789 2.901 -6.608 -99.200 -91.000 PHE 50 1.000 -30.422 16.965 0.475 -99.200 -91.000 TYR 54 0.840 -30.022 13.556 9.310 -99.200 -91.000 PHE 58 1.000 -27.970 2.387 -1.614 -99.200 -91.000 PHE 60 1.000 -20.276 4.115 2.532 -99.200 -91.000 TYR 63 0.840 -22.567 -1.549 -4.133 -99.200 -91.000 TRP 66 1.040 -28.963 -6.164 0.813 -99.200 -91.000 TRP6 66 1.020 -29.611 -8.395 1.407 -99.200 -91.000 HIS 75 0.900 -35.129 2.685 3.799 -99.200 -91.000 HIS 78 0.900 -40.123 12.597 -3.895 -99.200 -91.000 PHE 86 1.000 -24.478 24.604 4.135 -99.200 -91.000 TYR 91 0.840 -27.524 10.776 8.848 -99.200 -91.000 PHE 97 1.000 -18.462 9.361 3.484 -99.200 -91.000 TYR 134 0.840 -18.910 16.288 -9.201 -99.200 -91.000 HIS 141 0.900 -35.320 26.210 -6.070 -99.200 -91.000 PHE 142 1.000 -28.755 24.735 -6.903 -99.200 -91.000 HIS 152 0.900 -18.963 28.036 -7.841 -99.200 -91.000 PHE 154 1.000 -24.479 24.919 -0.626 -99.200 -91.000 PHE 162 1.000 -13.977 18.174 -6.533 -99.200 -91.000 PHE 169 1.000 -35.204 17.449 -12.119 -99.200 -91.000 PHE 176 1.000 -23.792 6.865 -16.636 -99.200 -91.000 TYR 184 0.840 -11.656 3.846 -17.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgqA12 MET 124 HA -0.02 -0.06 0.22 -0.75 4.52 3.90 1dgqA12 MET 124 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.11 1dgqA12 MET 124 HB3 -0.03 -0.02 0.03 -0.04 2.03 1.97 1dgqA12 MET 124 HG2 -0.03 -0.04 -0.04 -0.04 2.63 2.47 1dgqA12 MET 124 HG3 -0.04 0.01 -0.24 -0.04 2.56 2.25 1dgqA12 MET 124 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.05 1dgqA12 ALA 125 H -0.03 0.29 0.18 -0.55 8.40 8.29 1dgqA12 ALA 125 HA -0.04 0.10 0.41 -0.75 4.34 4.06 1dgqA12 ALA 125 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.35 1dgqA12 SER 126 H -0.05 0.17 0.14 -0.55 8.46 8.18 1dgqA12 SER 126 HA -0.07 0.07 0.46 -0.75 4.49 4.20 1dgqA12 SER 126 HB2 -0.08 0.21 0.23 -0.04 3.95 4.27 1dgqA12 SER 126 HB3 -0.06 0.00 0.27 -0.04 3.93 4.11 1dgqA12 LYS 127 H -0.06 0.27 0.28 -0.55 8.42 8.36 1dgqA12 LYS 127 HA -0.03 0.14 0.58 -0.75 4.32 4.27 1dgqA12 LYS 127 HB2 -0.03 -0.05 0.20 -0.04 1.87 1.94 1dgqA12 LYS 127 HB3 -0.01 0.02 0.16 -0.04 1.79 1.91 1dgqA12 LYS 127 HG2 -0.03 0.13 0.14 -0.04 1.46 1.66 1dgqA12 LYS 127 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.43 1dgqA12 LYS 127 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 1dgqA12 LYS 127 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1dgqA12 LYS 127 HE2 -0.03 -0.05 -0.67 -0.04 2.99 2.20 1dgqA12 LYS 127 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1dgqA12 GLY 128 H -0.05 0.63 -0.17 -0.55 8.43 8.30 1dgqA12 GLY 128 HA2 -0.05 0.20 0.18 -0.51 4.01 3.83 1dgqA12 GLY 128 HA3 0.02 0.06 0.48 -0.51 4.01 4.06 1dgqA12 ASN 129 H -0.14 -0.01 -0.42 -0.55 8.53 7.42 1dgqA12 ASN 129 HA -0.26 0.24 0.44 -0.75 4.76 4.43 1dgqA12 ASN 129 HB2 -0.11 -0.12 -0.05 -0.04 2.88 2.56 1dgqA12 ASN 129 HB3 -0.13 0.06 0.03 -0.04 2.79 2.71 1dgqA12 ASN 129 HD21 -0.09 -0.01 -0.22 -0.04 7.03 6.68 1dgqA12 ASN 129 HD22 -0.09 -0.03 -0.15 -0.04 7.74 7.42 1dgqA12 VAL 130 H -0.45 0.90 0.36 -0.55 8.24 8.50 1dgqA12 VAL 130 HA -0.23 0.04 0.88 -0.75 4.13 4.06 1dgqA12 VAL 130 HB -0.96 0.02 0.04 -0.04 2.12 1.18 1dgqA12 VAL 130 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.58 1dgqA12 VAL 130 HG23 -0.33 0.02 -0.44 -0.04 0.95 0.15 1dgqA12 ASP 131 H -0.15 0.70 0.09 -0.55 8.40 8.50 1dgqA12 ASP 131 HA -0.24 0.27 0.87 -0.75 4.63 4.77 1dgqA12 ASP 131 HB2 -0.03 0.05 0.08 -0.04 2.71 2.77 1dgqA12 ASP 131 HB3 -0.47 -0.06 0.00 -0.04 2.70 2.13 1dgqA12 LEU 132 H -0.17 0.73 0.08 -0.55 8.37 8.45 1dgqA12 LEU 132 HA -0.02 0.19 0.80 -0.75 4.35 4.57 1dgqA12 LEU 132 HB2 -0.18 0.02 -0.10 -0.04 1.64 1.35 1dgqA12 LEU 132 HB3 -0.32 -0.03 0.06 -0.04 1.64 1.30 1dgqA12 LEU 132 HG -0.04 -0.01 -0.12 -0.04 1.64 1.44 1dgqA12 LEU 132 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 1dgqA12 LEU 132 HD23 -0.70 -0.01 -0.38 -0.04 0.89 -0.24 1dgqA12 VAL 133 H 0.05 0.86 0.31 -0.55 8.24 8.91 1dgqA12 VAL 133 HA -0.17 0.10 0.72 -0.75 4.13 4.03 1dgqA12 VAL 133 HB 0.02 0.01 0.16 -0.04 2.12 2.26 1dgqA12 VAL 133 HG13 -0.11 -0.05 -0.32 -0.04 0.97 0.46 1dgqA12 VAL 133 HG23 -0.62 0.03 -0.19 -0.04 0.95 0.13 1dgqA12 PHE 134 H 0.07 0.78 0.28 -0.55 8.34 8.91 1dgqA12 PHE 134 HA 0.21 0.24 0.81 -0.75 4.62 5.13 1dgqA12 PHE 134 HB2 0.09 -0.08 0.34 -0.04 3.15 3.47 1dgqA12 PHE 134 HB3 0.20 -0.04 0.06 -0.04 3.06 3.24 1dgqA12 PHE 134 HD2 0.21 0.04 -0.01 -0.04 7.28 7.48 1dgqA12 PHE 134 HE2 0.03 0.01 -0.07 -0.04 7.38 7.32 1dgqA12 PHE 134 HZ -0.14 0.03 -0.02 -0.04 7.32 7.15 1dgqA12 LEU 135 H 0.31 0.75 0.06 -0.55 8.37 8.95 1dgqA12 LEU 135 HA 0.25 0.19 0.82 -0.75 4.35 4.86 1dgqA12 LEU 135 HB2 0.08 0.01 -0.10 -0.04 1.64 1.59 1dgqA12 LEU 135 HB3 0.12 0.03 0.01 -0.04 1.64 1.75 1dgqA12 LEU 135 HG -0.31 -0.10 -0.11 -0.04 1.64 1.08 1dgqA12 LEU 135 HD13 -0.09 0.03 -0.19 -0.04 0.93 0.64 1dgqA12 LEU 135 HD23 -0.22 0.01 -0.18 -0.04 0.89 0.45 1dgqA12 PHE 136 H 0.45 0.67 0.21 -0.55 8.34 9.12 1dgqA12 PHE 136 HA 0.30 0.11 0.88 -0.75 4.62 5.16 1dgqA12 PHE 136 HB2 0.12 -0.01 0.05 -0.04 3.15 3.28 1dgqA12 PHE 136 HB3 0.16 0.01 -0.09 -0.04 3.06 3.10 1dgqA12 PHE 136 HD2 0.08 0.13 -0.12 -0.04 7.28 7.33 1dgqA12 PHE 136 HE2 -0.26 -0.03 -0.19 -0.04 7.38 6.86 1dgqA12 PHE 136 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 1dgqA12 ASP 137 H 0.30 0.68 0.44 -0.55 8.40 9.27 1dgqA12 ASP 137 HA -0.85 0.14 0.74 -0.75 4.63 3.91 1dgqA12 ASP 137 HB2 -0.23 0.08 0.27 -0.04 2.71 2.79 1dgqA12 ASP 137 HB3 0.05 -0.10 0.33 -0.04 2.70 2.95 1dgqA12 GLY 138 H -0.33 0.77 0.38 -0.55 8.43 8.70 1dgqA12 GLY 138 HA2 -0.22 0.16 0.71 -0.51 4.01 4.15 1dgqA12 GLY 138 HA3 -0.21 -0.02 0.44 -0.51 4.01 3.71 1dgqA12 SER 139 H -0.14 0.05 0.01 -0.55 8.46 7.83 1dgqA12 SER 139 HA -0.17 -0.03 0.66 -0.75 4.49 4.19 1dgqA12 SER 139 HB2 -0.10 0.19 0.24 -0.04 3.95 4.23 1dgqA12 SER 139 HB3 -0.18 0.07 0.20 -0.04 3.93 3.98 1dgqA12 MET 140 H -0.13 0.68 0.17 -0.55 8.47 8.65 1dgqA12 MET 140 HA -0.22 0.13 0.36 -0.75 4.52 4.04 1dgqA12 MET 140 HB2 -0.09 0.03 0.05 -0.04 2.15 2.09 1dgqA12 MET 140 HB3 -0.12 0.23 -0.03 -0.04 2.03 2.08 1dgqA12 MET 140 HG2 -0.07 0.05 0.06 -0.04 2.63 2.64 1dgqA12 MET 140 HG3 -0.04 -0.02 -0.16 -0.04 2.56 2.30 1dgqA12 MET 140 HE3 -0.02 -0.02 -0.05 -0.04 2.10 1.97 1dgqA12 SER 141 H -0.04 -0.02 -0.42 -0.55 8.46 7.44 1dgqA12 SER 141 HA 0.04 0.08 0.35 -0.75 4.49 4.21 1dgqA12 SER 141 HB2 0.08 -0.06 -0.10 -0.04 3.95 3.83 1dgqA12 SER 141 HB3 0.18 0.02 -0.01 -0.04 3.93 4.07 1dgqA12 LEU 142 H -0.02 0.51 -0.33 -0.55 8.37 7.98 1dgqA12 LEU 142 HA 0.02 -0.07 0.53 -0.75 4.35 4.08 1dgqA12 LEU 142 HB2 0.04 0.15 0.06 -0.04 1.64 1.85 1dgqA12 LEU 142 HB3 0.07 -0.01 -0.07 -0.04 1.64 1.59 1dgqA12 LEU 142 HG 0.23 0.24 0.06 -0.04 1.64 2.13 1dgqA12 LEU 142 HD13 0.19 -0.02 -0.08 -0.04 0.93 0.98 1dgqA12 LEU 142 HD23 0.16 -0.06 -0.08 -0.04 0.89 0.87 1dgqA12 GLN 143 H -0.08 0.03 0.23 -0.55 8.47 8.10 1dgqA12 GLN 143 HA -0.02 0.32 0.79 -0.75 4.36 4.69 1dgqA12 GLN 143 HB2 -0.05 -0.15 0.11 -0.04 2.15 2.02 1dgqA12 GLN 143 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 1dgqA12 GLN 143 HG2 -0.01 0.03 0.08 -0.04 2.40 2.46 1dgqA12 GLN 143 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1dgqA12 GLN 143 HE21 -0.00 0.35 -0.33 -0.04 6.97 6.94 1dgqA12 GLN 143 HE22 -0.05 0.46 -0.15 -0.04 7.69 7.91 1dgqA12 PRO 144 HA 0.16 0.13 0.25 -0.51 4.44 4.46 1dgqA12 PRO 144 HB2 0.03 -0.05 0.16 -0.04 2.28 2.38 1dgqA12 PRO 144 HB3 0.07 0.10 0.09 -0.04 2.02 2.24 1dgqA12 PRO 144 HG2 0.02 0.09 0.11 -0.04 2.03 2.20 1dgqA12 PRO 144 HG3 0.06 0.11 0.11 -0.04 2.03 2.27 1dgqA12 PRO 144 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1dgqA12 PRO 144 HD3 -0.01 0.25 0.25 -0.04 3.65 4.10 1dgqA12 ASP 145 H -0.00 0.19 -0.05 -0.55 8.40 7.99 1dgqA12 ASP 145 HA -0.01 0.11 0.35 -0.75 4.63 4.32 1dgqA12 ASP 145 HB2 -0.01 0.07 0.10 -0.04 2.71 2.82 1dgqA12 ASP 145 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.66 1dgqA12 GLU 146 H -0.12 0.24 -0.36 -0.55 8.60 7.81 1dgqA12 GLU 146 HA -0.40 0.01 0.36 -0.75 4.29 3.51 1dgqA12 GLU 146 HB2 -0.46 0.10 0.20 -0.04 2.09 1.88 1dgqA12 GLU 146 HB3 -2.11 -0.03 0.09 -0.04 1.99 -0.11 1dgqA12 GLU 146 HG2 -0.47 -0.02 0.06 -0.04 2.34 1.86 1dgqA12 GLU 146 HG3 -0.23 -0.03 0.07 -0.04 2.34 2.10 1dgqA12 PHE 147 H 0.03 0.60 -0.11 -0.55 8.34 8.30 1dgqA12 PHE 147 HA -0.08 0.01 0.41 -0.75 4.62 4.20 1dgqA12 PHE 147 HB2 -0.10 0.01 -0.06 -0.04 3.15 2.96 1dgqA12 PHE 147 HB3 -0.16 0.14 0.07 -0.04 3.06 3.07 1dgqA12 PHE 147 HD2 -0.21 0.02 0.02 -0.04 7.28 7.06 1dgqA12 PHE 147 HE2 -0.07 0.09 -0.17 -0.04 7.38 7.19 1dgqA12 PHE 147 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.13 1dgqA12 GLN 148 H 0.04 0.70 -0.05 -0.55 8.47 8.62 1dgqA12 GLN 148 HA -0.14 0.02 0.44 -0.75 4.36 3.93 1dgqA12 GLN 148 HB2 -0.02 0.07 0.14 -0.04 2.15 2.30 1dgqA12 GLN 148 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.94 1dgqA12 GLN 148 HG2 0.04 0.12 0.02 -0.04 2.40 2.54 1dgqA12 GLN 148 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.28 1dgqA12 GLN 148 HE21 -0.05 -0.02 0.02 -0.04 6.97 6.88 1dgqA12 GLN 148 HE22 -0.06 0.04 -0.01 -0.04 7.69 7.62 1dgqA12 LYS 149 H -0.04 0.52 -0.29 -0.55 8.42 8.05 1dgqA12 LYS 149 HA -0.01 0.03 0.56 -0.75 4.32 4.15 1dgqA12 LYS 149 HB2 0.05 0.08 0.17 -0.04 1.87 2.13 1dgqA12 LYS 149 HB3 0.10 -0.03 0.03 -0.04 1.79 1.84 1dgqA12 LYS 149 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1dgqA12 LYS 149 HG3 -0.00 0.16 0.03 -0.04 1.46 1.61 1dgqA12 LYS 149 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.60 1dgqA12 LYS 149 HD3 0.03 -0.07 -0.13 -0.04 1.68 1.47 1dgqA12 LYS 149 HE2 0.12 -0.12 -0.20 -0.04 2.99 2.75 1dgqA12 LYS 149 HE3 0.17 0.02 -0.41 -0.04 2.99 2.72 1dgqA12 ILE 150 H -0.01 0.53 -0.01 -0.55 8.25 8.21 1dgqA12 ILE 150 HA 0.03 -0.02 0.52 -0.75 4.18 3.95 1dgqA12 ILE 150 HB -0.07 0.17 0.23 -0.04 1.89 2.18 1dgqA12 ILE 150 HG12 0.21 0.13 0.06 -0.04 1.49 1.86 1dgqA12 ILE 150 HG13 0.32 -0.01 0.01 -0.04 1.21 1.49 1dgqA12 ILE 150 HG23 0.08 -0.00 -0.05 -0.04 0.93 0.93 1dgqA12 ILE 150 HD13 0.26 -0.03 -0.02 -0.04 0.88 1.04 1dgqA12 LEU 151 H -0.30 0.67 -0.08 -0.55 8.37 8.12 1dgqA12 LEU 151 HA -0.44 -0.00 0.43 -0.75 4.35 3.58 1dgqA12 LEU 151 HB2 -0.22 0.13 0.13 -0.04 1.64 1.64 1dgqA12 LEU 151 HB3 -0.26 -0.03 0.02 -0.04 1.64 1.32 1dgqA12 LEU 151 HG -0.53 0.11 -0.10 -0.04 1.64 1.08 1dgqA12 LEU 151 HD13 -0.22 0.00 -0.03 -0.04 0.93 0.64 1dgqA12 LEU 151 HD23 -0.76 -0.03 -0.07 -0.04 0.89 -0.01 1dgqA12 ASP 152 H -0.12 0.68 -0.10 -0.55 8.40 8.31 1dgqA12 ASP 152 HA -0.13 -0.02 0.31 -0.75 4.63 4.04 1dgqA12 ASP 152 HB2 -0.07 0.06 0.12 -0.04 2.71 2.79 1dgqA12 ASP 152 HB3 -0.02 0.08 0.17 -0.04 2.70 2.89 1dgqA12 PHE 153 H 0.06 0.64 -0.22 -0.55 8.34 8.26 1dgqA12 PHE 153 HA -0.11 -0.00 0.42 -0.75 4.62 4.17 1dgqA12 PHE 153 HB2 -0.00 -0.07 0.09 -0.04 3.15 3.12 1dgqA12 PHE 153 HB3 -0.10 0.20 0.21 -0.04 3.06 3.32 1dgqA12 PHE 153 HD2 -0.06 0.07 -0.01 -0.04 7.28 7.24 1dgqA12 PHE 153 HE2 0.13 -0.00 -0.14 -0.04 7.38 7.32 1dgqA12 PHE 153 HZ 0.16 0.03 -0.11 -0.04 7.32 7.36 1dgqA12 MET 154 H -0.14 0.47 -0.10 -0.55 8.47 8.15 1dgqA12 MET 154 HA -0.96 0.02 0.36 -0.75 4.52 3.19 1dgqA12 MET 154 HB2 -0.49 0.09 0.18 -0.04 2.15 1.89 1dgqA12 MET 154 HB3 -0.91 -0.01 0.01 -0.04 2.03 1.08 1dgqA12 MET 154 HG2 -1.39 -0.03 0.02 -0.04 2.63 1.19 1dgqA12 MET 154 HG3 -0.34 0.17 0.09 -0.04 2.56 2.45 1dgqA12 MET 154 HE3 -1.30 0.00 -0.11 -0.04 2.10 0.65 1dgqA12 LYS 155 H -0.30 0.72 -0.04 -0.55 8.42 8.25 1dgqA12 LYS 155 HA -0.20 -0.05 0.35 -0.75 4.32 3.66 1dgqA12 LYS 155 HB2 -0.18 -0.00 0.01 -0.04 1.87 1.66 1dgqA12 LYS 155 HB3 -0.19 0.13 0.11 -0.04 1.79 1.80 1dgqA12 LYS 155 HG2 -0.15 -0.01 -0.09 -0.04 1.46 1.17 1dgqA12 LYS 155 HG3 -0.12 -0.10 -0.04 -0.04 1.46 1.15 1dgqA12 LYS 155 HD2 -0.10 -0.03 -0.06 -0.04 1.69 1.46 1dgqA12 LYS 155 HD3 -0.12 -0.03 -0.06 -0.04 1.68 1.43 1dgqA12 LYS 155 HE2 -0.12 -0.05 -0.04 -0.04 2.99 2.74 1dgqA12 LYS 155 HE3 -0.17 0.16 -0.01 -0.04 2.99 2.93 1dgqA12 ASP 156 H -0.33 0.64 -0.30 -0.55 8.40 7.87 1dgqA12 ASP 156 HA -0.34 -0.03 0.38 -0.75 4.63 3.88 1dgqA12 ASP 156 HB2 -0.40 0.09 0.13 -0.04 2.71 2.49 1dgqA12 ASP 156 HB3 -0.73 0.08 0.19 -0.04 2.70 2.20 1dgqA12 VAL 157 H -0.43 0.55 -0.01 -0.55 8.24 7.80 1dgqA12 VAL 157 HA 0.04 -0.01 0.41 -0.75 4.13 3.82 1dgqA12 VAL 157 HB -0.12 0.11 0.14 -0.04 2.12 2.21 1dgqA12 VAL 157 HG13 0.15 -0.00 -0.12 -0.04 0.97 0.95 1dgqA12 VAL 157 HG23 -0.14 0.02 0.03 -0.04 0.95 0.81 1dgqA12 MET 158 H -0.37 0.62 -0.16 -0.55 8.47 8.02 1dgqA12 MET 158 HA -0.68 0.08 0.21 -0.75 4.52 3.37 1dgqA12 MET 158 HB2 -0.23 0.03 0.09 -0.04 2.15 2.00 1dgqA12 MET 158 HB3 -0.13 -0.04 -0.07 -0.04 2.03 1.75 1dgqA12 MET 158 HG2 -1.09 0.02 -0.06 -0.04 2.63 1.46 1dgqA12 MET 158 HG3 -0.53 0.11 -0.02 -0.04 2.56 2.07 1dgqA12 MET 158 HE3 0.01 -0.00 -0.14 -0.04 2.10 1.92 1dgqA12 LYS 159 H -0.17 0.62 -0.15 -0.55 8.42 8.17 1dgqA12 LYS 159 HA -0.02 0.02 0.49 -0.75 4.32 4.05 1dgqA12 LYS 159 HB2 -0.15 0.10 0.20 -0.04 1.87 1.97 1dgqA12 LYS 159 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.65 1dgqA12 LYS 159 HG2 -0.12 0.14 0.04 -0.04 1.46 1.49 1dgqA12 LYS 159 HG3 -0.10 -0.09 -0.00 -0.04 1.46 1.23 1dgqA12 LYS 159 HD2 -0.04 0.02 0.05 -0.04 1.69 1.68 1dgqA12 LYS 159 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1dgqA12 LYS 159 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.94 1dgqA12 LYS 159 HE3 -0.07 -0.09 0.02 -0.04 2.99 2.81 1dgqA12 LYS 160 H -0.10 0.54 -0.06 -0.55 8.42 8.25 1dgqA12 LYS 160 HA 0.01 -0.04 0.40 -0.75 4.32 3.93 1dgqA12 LYS 160 HB2 0.05 0.11 0.19 -0.04 1.87 2.18 1dgqA12 LYS 160 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.76 1dgqA12 LYS 160 HG2 0.23 -0.06 -0.00 -0.04 1.46 1.59 1dgqA12 LYS 160 HG3 0.04 -0.04 0.05 -0.04 1.46 1.48 1dgqA12 LYS 160 HD2 -0.14 -0.00 0.08 -0.04 1.69 1.59 1dgqA12 LYS 160 HD3 -0.28 0.01 -0.07 -0.04 1.68 1.30 1dgqA12 LYS 160 HE2 0.08 -0.04 -0.03 -0.04 2.99 2.97 1dgqA12 LYS 160 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1dgqA12 LEU 161 H 0.03 0.66 -0.20 -0.55 8.37 8.31 1dgqA12 LEU 161 HA 0.08 0.08 0.59 -0.75 4.35 4.35 1dgqA12 LEU 161 HB2 0.29 0.07 0.09 -0.04 1.64 2.05 1dgqA12 LEU 161 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.70 1dgqA12 LEU 161 HG -0.01 -0.00 -0.05 -0.04 1.64 1.53 1dgqA12 LEU 161 HD13 -0.49 -0.03 -0.05 -0.04 0.93 0.32 1dgqA12 LEU 161 HD23 -0.14 0.02 -0.15 -0.04 0.89 0.58 1dgqA12 SER 162 H 0.11 0.37 -0.51 -0.55 8.46 7.88 1dgqA12 SER 162 HA 0.35 0.05 0.57 -0.75 4.49 4.70 1dgqA12 SER 162 HB2 0.09 -0.02 0.24 -0.04 3.95 4.21 1dgqA12 SER 162 HB3 0.11 -0.06 0.19 -0.04 3.93 4.13 1dgqA12 ASN 163 H 0.43 0.78 0.30 -0.55 8.53 9.50 1dgqA12 ASN 163 HA 0.16 0.04 0.67 -0.75 4.76 4.87 1dgqA12 ASN 163 HB2 0.14 0.04 -0.00 -0.04 2.88 3.01 1dgqA12 ASN 163 HB3 0.22 0.04 -0.22 -0.04 2.79 2.79 1dgqA12 ASN 163 HD21 0.10 0.05 0.07 -0.04 7.03 7.20 1dgqA12 ASN 163 HD22 0.09 -0.01 0.04 -0.04 7.74 7.82 1dgqA12 THR 164 H 0.12 0.13 0.13 -0.55 8.28 8.10 1dgqA12 THR 164 HA 0.19 0.11 0.30 -0.75 4.39 4.24 1dgqA12 THR 164 HB 0.04 -0.04 0.09 -0.04 4.32 4.38 1dgqA12 THR 164 HG23 0.02 0.01 0.01 -0.04 1.22 1.23 1dgqA12 SER 165 H 0.07 0.05 -0.09 -0.55 8.46 7.95 1dgqA12 SER 165 HA -0.07 -0.07 0.26 -0.75 4.49 3.85 1dgqA12 SER 165 HB2 -0.00 0.09 0.01 -0.04 3.95 4.00 1dgqA12 SER 165 HB3 -0.11 0.04 -0.26 -0.04 3.93 3.56 1dgqA12 TYR 166 H 0.13 0.11 -0.36 -0.55 8.29 7.62 1dgqA12 TYR 166 HA -0.31 0.08 0.88 -0.75 4.56 4.45 1dgqA12 TYR 166 HB2 -0.03 0.15 0.24 -0.04 3.06 3.38 1dgqA12 TYR 166 HB3 -0.82 -0.08 0.10 -0.04 2.98 2.14 1dgqA12 TYR 166 HD2 -0.13 -0.05 -0.02 -0.04 7.15 6.91 1dgqA12 TYR 166 HE2 -0.02 -0.04 -0.04 -0.04 6.85 6.71 1dgqA12 GLN 167 H -0.33 0.65 0.28 -0.55 8.47 8.53 1dgqA12 GLN 167 HA 0.10 0.10 0.72 -0.75 4.36 4.52 1dgqA12 GLN 167 HB2 -0.11 -0.12 0.25 -0.04 2.15 2.12 1dgqA12 GLN 167 HB3 0.31 -0.09 0.10 -0.04 2.02 2.30 1dgqA12 GLN 167 HG2 0.01 -0.06 0.07 -0.04 2.40 2.38 1dgqA12 GLN 167 HG3 0.12 0.15 0.05 -0.04 2.39 2.67 1dgqA12 GLN 167 HE21 -0.26 -0.11 -0.18 -0.04 6.97 6.39 1dgqA12 GLN 167 HE22 -0.21 -0.14 -0.06 -0.04 7.69 7.24 1dgqA12 PHE 168 H -0.82 0.24 0.21 -0.55 8.34 7.42 1dgqA12 PHE 168 HA -0.09 0.27 0.90 -0.75 4.62 4.94 1dgqA12 PHE 168 HB2 0.02 -0.08 -0.03 -0.04 3.15 3.02 1dgqA12 PHE 168 HB3 0.15 -0.02 0.05 -0.04 3.06 3.20 1dgqA12 PHE 168 HD2 -0.96 -0.00 0.03 -0.04 7.28 6.30 1dgqA12 PHE 168 HE2 -0.00 0.13 -0.01 -0.04 7.38 7.46 1dgqA12 PHE 168 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 1dgqA12 ALA 169 H -0.02 0.72 0.40 -0.55 8.40 8.95 1dgqA12 ALA 169 HA -0.41 0.11 0.29 -0.75 4.34 3.57 1dgqA12 ALA 169 HB3 -0.91 -0.01 -0.05 -0.04 1.41 0.40 1dgqA12 ALA 170 H -0.93 0.73 0.32 -0.55 8.40 7.98 1dgqA12 ALA 170 HA 0.05 0.18 0.83 -0.75 4.34 4.63 1dgqA12 ALA 170 HB3 -0.12 0.01 0.01 -0.04 1.41 1.27 1dgqA12 VAL 171 H 0.24 0.84 0.27 -0.55 8.24 9.04 1dgqA12 VAL 171 HA 0.10 0.12 0.97 -0.75 4.13 4.56 1dgqA12 VAL 171 HB 0.13 -0.03 0.05 -0.04 2.12 2.22 1dgqA12 VAL 171 HG13 0.24 0.00 -0.26 -0.04 0.97 0.90 1dgqA12 VAL 171 HG23 0.01 0.00 -0.21 -0.04 0.95 0.72 1dgqA12 GLN 172 H -0.02 0.71 0.32 -0.55 8.47 8.93 1dgqA12 GLN 172 HA -1.26 0.27 0.87 -0.75 4.36 3.49 1dgqA12 GLN 172 HB2 -0.30 0.01 0.09 -0.04 2.15 1.91 1dgqA12 GLN 172 HB3 -0.13 0.02 0.09 -0.04 2.02 1.95 1dgqA12 GLN 172 HG2 -0.22 -0.05 -0.04 -0.04 2.40 2.06 1dgqA12 GLN 172 HG3 -0.41 0.03 0.00 -0.04 2.39 1.97 1dgqA12 GLN 172 HE21 0.04 0.00 -0.06 -0.04 6.97 6.90 1dgqA12 GLN 172 HE22 0.09 0.62 -0.09 -0.04 7.69 8.28 1dgqA12 PHE 173 H -0.21 0.57 0.35 -0.55 8.34 8.51 1dgqA12 PHE 173 HA -0.06 0.25 0.64 -0.75 4.62 4.69 1dgqA12 PHE 173 HB2 0.04 0.02 -0.05 -0.04 3.15 3.12 1dgqA12 PHE 173 HB3 0.04 0.05 -0.33 -0.04 3.06 2.77 1dgqA12 PHE 173 HD2 0.03 0.12 -0.48 -0.04 7.28 6.92 1dgqA12 PHE 173 HE2 0.12 -0.01 -0.31 -0.04 7.38 7.14 1dgqA12 PHE 173 HZ 0.15 0.01 -0.12 -0.04 7.32 7.32 1dgqA12 SER 174 H 0.07 0.77 0.01 -0.55 8.46 8.76 1dgqA12 SER 174 HA -0.27 0.17 0.21 -0.75 4.49 3.86 1dgqA12 SER 174 HB2 -0.10 0.04 0.02 -0.04 3.95 3.87 1dgqA12 SER 174 HB3 -0.13 -0.08 -0.02 -0.04 3.93 3.65 1dgqA12 THR 175 H -0.06 0.08 0.04 -0.55 8.28 7.79 1dgqA12 THR 175 HA -0.00 -0.03 0.41 -0.75 4.39 4.01 1dgqA12 THR 175 HB -0.07 0.10 0.08 -0.04 4.32 4.39 1dgqA12 THR 175 HG23 -0.05 0.05 -0.03 -0.04 1.22 1.16 1dgqA12 SER 176 H -0.09 0.02 -0.25 -0.55 8.46 7.59 1dgqA12 SER 176 HA -0.35 0.17 0.74 -0.75 4.49 4.30 1dgqA12 SER 176 HB2 -0.19 0.01 -0.08 -0.04 3.95 3.65 1dgqA12 SER 176 HB3 -0.42 0.14 0.05 -0.04 3.93 3.66 1dgqA12 TYR 177 H -1.25 0.18 0.12 -0.55 8.29 6.80 1dgqA12 TYR 177 HA 0.04 0.16 0.82 -0.75 4.56 4.82 1dgqA12 TYR 177 HB2 -0.17 0.05 -0.03 -0.04 3.06 2.87 1dgqA12 TYR 177 HB3 -0.03 -0.04 0.02 -0.04 2.98 2.88 1dgqA12 TYR 177 HD2 -0.58 -0.02 -0.23 -0.04 7.15 6.28 1dgqA12 TYR 177 HE2 -0.29 0.02 -0.03 -0.04 6.85 6.51 1dgqA12 LYS 178 H 0.09 0.68 0.15 -0.55 8.42 8.80 1dgqA12 LYS 178 HA 0.04 0.10 0.62 -0.75 4.32 4.32 1dgqA12 LYS 178 HB2 -0.05 0.02 -0.24 -0.04 1.87 1.56 1dgqA12 LYS 178 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.68 1dgqA12 LYS 178 HG2 -0.12 0.02 -0.33 -0.04 1.46 0.98 1dgqA12 LYS 178 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.37 1dgqA12 LYS 178 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 1dgqA12 LYS 178 HD3 -0.07 -0.05 -0.04 -0.04 1.68 1.48 1dgqA12 LYS 178 HE2 -0.09 0.00 0.07 -0.04 2.99 2.94 1dgqA12 LYS 178 HE3 -0.45 0.03 -0.03 -0.04 2.99 2.51 1dgqA12 THR 179 H 0.20 0.15 0.03 -0.55 8.28 8.11 1dgqA12 THR 179 HA 0.11 0.05 0.70 -0.75 4.39 4.49 1dgqA12 THR 179 HB 0.20 0.03 0.09 -0.04 4.32 4.60 1dgqA12 THR 179 HG23 0.05 0.02 -0.24 -0.04 1.22 1.01 1dgqA12 GLU 180 H 0.08 0.51 0.55 -0.55 8.60 9.20 1dgqA12 GLU 180 HA 0.05 0.10 0.64 -0.75 4.29 4.33 1dgqA12 GLU 180 HB2 0.22 0.01 0.11 -0.04 2.09 2.39 1dgqA12 GLU 180 HB3 0.34 0.03 -0.00 -0.04 1.99 2.31 1dgqA12 GLU 180 HG2 0.14 -0.04 0.09 -0.04 2.34 2.49 1dgqA12 GLU 180 HG3 0.47 -0.05 -0.06 -0.04 2.34 2.66 1dgqA12 PHE 181 H -0.06 0.43 0.29 -0.55 8.34 8.44 1dgqA12 PHE 181 HA 0.16 0.10 0.45 -0.75 4.62 4.58 1dgqA12 PHE 181 HB2 0.20 -0.04 0.11 -0.04 3.15 3.38 1dgqA12 PHE 181 HB3 0.19 0.26 -0.07 -0.04 3.06 3.40 1dgqA12 PHE 181 HD2 0.18 0.16 -0.29 -0.04 7.28 7.29 1dgqA12 PHE 181 HE2 0.18 0.05 -0.36 -0.04 7.38 7.21 1dgqA12 PHE 181 HZ 0.24 0.03 -0.25 -0.04 7.32 7.30 1dgqA12 ASP 182 H 0.24 0.11 0.17 -0.55 8.40 8.38 1dgqA12 ASP 182 HA -0.39 0.16 0.87 -0.75 4.63 4.51 1dgqA12 ASP 182 HB2 -0.17 0.10 0.26 -0.04 2.71 2.86 1dgqA12 ASP 182 HB3 -0.07 0.01 0.05 -0.04 2.70 2.65 1dgqA12 PHE 183 H -0.61 0.21 0.15 -0.55 8.34 7.53 1dgqA12 PHE 183 HA 0.19 0.29 0.34 -0.75 4.62 4.69 1dgqA12 PHE 183 HB2 0.03 0.01 0.15 -0.04 3.15 3.30 1dgqA12 PHE 183 HB3 0.04 0.09 0.00 -0.04 3.06 3.15 1dgqA12 PHE 183 HD2 -0.06 0.07 -0.38 -0.04 7.28 6.87 1dgqA12 PHE 183 HE2 -0.28 0.06 -0.35 -0.04 7.38 6.77 1dgqA12 PHE 183 HZ -1.05 0.01 -0.24 -0.04 7.32 6.00 1dgqA12 SER 184 H 0.20 0.65 0.03 -0.55 8.46 8.79 1dgqA12 SER 184 HA 0.08 0.08 0.35 -0.75 4.49 4.25 1dgqA12 SER 184 HB2 0.08 -0.06 0.01 -0.04 3.95 3.93 1dgqA12 SER 184 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 1dgqA12 ASP 185 H 0.17 0.04 -0.34 -0.55 8.40 7.72 1dgqA12 ASP 185 HA 0.10 0.04 0.46 -0.75 4.63 4.47 1dgqA12 ASP 185 HB2 0.40 0.13 0.20 -0.04 2.71 3.40 1dgqA12 ASP 185 HB3 0.44 0.05 0.06 -0.04 2.70 3.21 1dgqA12 TYR 186 H 0.40 0.63 -0.03 -0.55 8.29 8.74 1dgqA12 TYR 186 HA 0.11 -0.12 0.40 -0.75 4.56 4.20 1dgqA12 TYR 186 HB2 0.43 -0.07 0.04 -0.04 3.06 3.43 1dgqA12 TYR 186 HB3 0.30 0.22 0.27 -0.04 2.98 3.72 1dgqA12 TYR 186 HD2 0.17 -0.05 -0.01 -0.04 7.15 7.22 1dgqA12 TYR 186 HE2 0.19 0.09 -0.06 -0.04 6.85 7.02 1dgqA12 VAL 187 H 0.14 0.69 -0.07 -0.55 8.24 8.44 1dgqA12 VAL 187 HA -0.22 0.03 0.35 -0.75 4.13 3.53 1dgqA12 VAL 187 HB 0.02 0.03 0.16 -0.04 2.12 2.29 1dgqA12 VAL 187 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 1dgqA12 VAL 187 HG23 0.18 -0.00 0.04 -0.04 0.95 1.12 1dgqA12 LYS 188 H -0.23 0.52 -0.23 -0.55 8.42 7.92 1dgqA12 LYS 188 HA -0.39 0.01 0.49 -0.75 4.32 3.67 1dgqA12 LYS 188 HB2 -0.46 -0.00 0.10 -0.04 1.87 1.46 1dgqA12 LYS 188 HB3 -0.99 0.02 0.22 -0.04 1.79 1.00 1dgqA12 LYS 188 HG2 -2.34 0.00 -0.18 -0.04 1.46 -1.10 1dgqA12 LYS 188 HG3 -0.79 -0.02 0.01 -0.04 1.46 0.62 1dgqA12 LYS 188 HD2 -0.90 -0.03 -0.02 -0.04 1.69 0.70 1dgqA12 LYS 188 HD3 -0.90 -0.04 -0.03 -0.04 1.68 0.67 1dgqA12 LYS 188 HE2 -0.26 0.02 -0.06 -0.04 2.99 2.65 1dgqA12 LYS 188 HE3 -0.16 -0.05 -0.03 -0.04 2.99 2.71 1dgqA12 TRP 189 H -0.39 0.63 0.10 -0.55 7.97 7.77 1dgqA12 TRP 189 HA -0.07 0.07 0.45 -0.75 4.62 4.32 1dgqA12 TRP 189 HB2 -0.11 -0.01 0.05 -0.04 3.23 3.13 1dgqA12 TRP 189 HB3 -0.08 -0.09 0.00 -0.04 3.23 3.02 1dgqA12 TRP 189 HD1 -0.02 -0.04 -0.01 -0.04 7.22 7.11 1dgqA12 TRP 189 HE1 0.01 -0.06 0.02 -0.04 10.20 10.13 1dgqA12 TRP 189 HE3 -0.04 0.04 -0.04 -0.04 7.59 7.51 1dgqA12 TRP 189 HZ2 -0.00 -0.03 -0.02 -0.04 7.44 7.35 1dgqA12 TRP 189 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 1dgqA12 TRP 189 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.09 1dgqA12 LYS 190 H -0.19 0.60 0.07 -0.55 8.42 8.35 1dgqA12 LYS 190 HA -0.40 0.02 0.26 -0.75 4.32 3.45 1dgqA12 LYS 190 HB2 -0.08 0.06 -0.16 -0.04 1.87 1.65 1dgqA12 LYS 190 HB3 -0.10 -0.06 0.09 -0.04 1.79 1.69 1dgqA12 LYS 190 HG2 -0.70 0.00 -0.07 -0.04 1.46 0.65 1dgqA12 LYS 190 HG3 -0.29 0.12 -0.36 -0.04 1.46 0.89 1dgqA12 LYS 190 HD2 -0.14 0.11 -0.00 -0.04 1.69 1.62 1dgqA12 LYS 190 HD3 -0.08 -0.05 -0.08 -0.04 1.68 1.43 1dgqA12 LYS 190 HE2 0.01 0.04 -0.23 -0.04 2.99 2.76 1dgqA12 LYS 190 HE3 -0.04 0.02 -0.28 -0.04 2.99 2.66 1dgqA12 ASP 191 H 0.04 0.07 -0.40 -0.55 8.40 7.57 1dgqA12 ASP 191 HA 0.01 0.24 0.74 -0.75 4.63 4.88 1dgqA12 ASP 191 HB2 0.03 0.24 -0.10 -0.04 2.71 2.84 1dgqA12 ASP 191 HB3 0.02 -0.06 0.01 -0.04 2.70 2.62 1dgqA12 PRO 192 HA -0.12 0.10 0.26 -0.51 4.44 4.16 1dgqA12 PRO 192 HB2 -0.09 -0.03 0.06 -0.04 2.28 2.18 1dgqA12 PRO 192 HB3 -0.12 0.02 0.04 -0.04 2.02 1.92 1dgqA12 PRO 192 HG2 -0.08 0.12 0.03 -0.04 2.03 2.06 1dgqA12 PRO 192 HG3 -0.05 0.08 -0.04 -0.04 2.03 1.98 1dgqA12 PRO 192 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 1dgqA12 PRO 192 HD3 0.02 0.33 -0.02 -0.04 3.65 3.94 1dgqA12 ASP 193 H -0.07 0.20 -0.16 -0.55 8.40 7.83 1dgqA12 ASP 193 HA -0.07 0.06 0.27 -0.75 4.63 4.13 1dgqA12 ASP 193 HB2 -0.06 0.02 0.04 -0.04 2.71 2.67 1dgqA12 ASP 193 HB3 -0.06 0.05 -0.01 -0.04 2.70 2.63 1dgqA12 ALA 194 H -0.08 0.13 -0.30 -0.55 8.40 7.59 1dgqA12 ALA 194 HA -0.16 0.04 0.31 -0.75 4.34 3.78 1dgqA12 ALA 194 HB3 -0.18 0.04 0.03 -0.04 1.41 1.27 1dgqA12 LEU 195 H -0.15 0.37 -0.32 -0.55 8.37 7.72 1dgqA12 LEU 195 HA -0.12 0.08 0.50 -0.75 4.35 4.05 1dgqA12 LEU 195 HB2 -0.52 0.10 0.06 -0.04 1.64 1.25 1dgqA12 LEU 195 HB3 -1.38 -0.06 -0.09 -0.04 1.64 0.07 1dgqA12 LEU 195 HG -0.08 0.02 -0.09 -0.04 1.64 1.44 1dgqA12 LEU 195 HD13 -0.20 -0.02 -0.23 -0.04 0.93 0.44 1dgqA12 LEU 195 HD23 0.07 0.03 -0.25 -0.04 0.89 0.70 1dgqA12 LEU 196 H -0.09 0.65 -0.01 -0.55 8.37 8.37 1dgqA12 LEU 196 HA 0.16 0.02 0.34 -0.75 4.35 4.12 1dgqA12 LEU 196 HB2 -0.05 0.05 0.03 -0.04 1.64 1.62 1dgqA12 LEU 196 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.53 1dgqA12 LEU 196 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 1dgqA12 LEU 196 HD13 -0.13 -0.04 -0.11 -0.04 0.93 0.61 1dgqA12 LEU 196 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 1dgqA12 LYS 197 H -0.02 0.53 -0.24 -0.55 8.42 8.14 1dgqA12 LYS 197 HA 0.02 -0.01 0.35 -0.75 4.32 3.92 1dgqA12 LYS 197 HB2 -0.02 -0.07 0.04 -0.04 1.87 1.79 1dgqA12 LYS 197 HB3 -0.05 0.08 0.08 -0.04 1.79 1.87 1dgqA12 LYS 197 HG2 -0.04 0.14 -0.06 -0.04 1.46 1.45 1dgqA12 LYS 197 HG3 -0.02 -0.04 -0.24 -0.04 1.46 1.12 1dgqA12 LYS 197 HD2 -0.09 -0.09 -0.02 -0.04 1.69 1.44 1dgqA12 LYS 197 HD3 -0.15 0.00 0.08 -0.04 1.68 1.58 1dgqA12 LYS 197 HE2 -0.14 -0.07 -0.02 -0.04 2.99 2.73 1dgqA12 LYS 197 HE3 -0.24 -0.07 0.02 -0.04 2.99 2.66 1dgqA12 HIS 198 H 0.18 0.27 -0.54 -0.55 8.41 7.77 1dgqA12 HIS 198 HA 0.05 0.02 0.36 -0.75 4.63 4.31 1dgqA12 HIS 198 HB2 0.08 0.04 0.12 -0.04 3.26 3.46 1dgqA12 HIS 198 HB3 0.15 0.05 0.08 -0.04 3.20 3.44 1dgqA12 HIS 198 HD2 0.06 -0.03 0.14 -0.04 6.97 7.10 1dgqA12 HIS 198 HE1 0.10 0.03 0.07 -0.04 7.75 7.91 1dgqA12 VAL 199 H 0.14 0.61 -0.42 -0.55 8.24 8.01 1dgqA12 VAL 199 HA 0.11 -0.02 0.24 -0.75 4.13 3.70 1dgqA12 VAL 199 HB 0.08 0.08 0.15 -0.04 2.12 2.39 1dgqA12 VAL 199 HG13 0.22 -0.05 -0.14 -0.04 0.97 0.96 1dgqA12 VAL 199 HG23 0.20 -0.02 0.02 -0.04 0.95 1.11 1dgqA12 LYS 200 H 0.05 0.40 0.36 -0.55 8.42 8.68 1dgqA12 LYS 200 HA 0.11 0.07 0.73 -0.75 4.32 4.48 1dgqA12 LYS 200 HB2 0.04 -0.03 0.17 -0.04 1.87 2.01 1dgqA12 LYS 200 HB3 0.06 -0.01 0.01 -0.04 1.79 1.81 1dgqA12 LYS 200 HG2 0.08 -0.02 -0.03 -0.04 1.46 1.45 1dgqA12 LYS 200 HG3 0.11 0.21 -0.07 -0.04 1.46 1.66 1dgqA12 LYS 200 HD2 0.10 -0.00 -0.00 -0.04 1.69 1.74 1dgqA12 LYS 200 HD3 0.10 0.00 0.04 -0.04 1.68 1.78 1dgqA12 LYS 200 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.97 1dgqA12 LYS 200 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 1dgqA12 HIS 201 H 0.21 0.19 0.05 -0.55 8.41 8.32 1dgqA12 HIS 201 HA 0.02 -0.04 0.29 -0.75 4.63 4.15 1dgqA12 HIS 201 HB2 0.10 0.04 0.08 -0.04 3.26 3.44 1dgqA12 HIS 201 HB3 -0.08 0.02 0.09 -0.04 3.20 3.20 1dgqA12 HIS 201 HD2 -0.67 -0.11 0.14 -0.04 6.97 6.28 1dgqA12 HIS 201 HE1 -0.42 0.00 -0.31 -0.04 7.75 6.97 1dgqA12 MET 202 H 0.07 0.07 0.21 -0.55 8.47 8.27 1dgqA12 MET 202 HA -0.05 0.15 0.33 -0.75 4.52 4.19 1dgqA12 MET 202 HB2 -0.08 -0.06 0.04 -0.04 2.15 2.01 1dgqA12 MET 202 HB3 -0.09 -0.12 -0.07 -0.04 2.03 1.71 1dgqA12 MET 202 HG2 -0.04 0.06 -0.06 -0.04 2.63 2.55 1dgqA12 MET 202 HG3 -0.02 0.16 0.00 -0.04 2.56 2.66 1dgqA12 MET 202 HE3 -0.07 -0.01 -0.39 -0.04 2.10 1.60 1dgqA12 LEU 203 H -0.24 0.52 0.14 -0.55 8.37 8.25 1dgqA12 LEU 203 HA -0.33 -0.00 -0.04 -0.75 4.35 3.22 1dgqA12 LEU 203 HB2 -0.23 0.19 0.04 -0.04 1.64 1.60 1dgqA12 LEU 203 HB3 -0.26 -0.06 0.16 -0.04 1.64 1.44 1dgqA12 LEU 203 HG -0.83 -0.07 -0.45 -0.04 1.64 0.25 1dgqA12 LEU 203 HD13 -0.26 0.00 -0.06 -0.04 0.93 0.57 1dgqA12 LEU 203 HD23 -0.77 0.01 -0.07 -0.04 0.89 0.02 1dgqA12 LEU 204 H -0.15 0.07 0.05 -0.55 8.37 7.79 1dgqA12 LEU 204 HA -0.09 0.31 0.83 -0.75 4.35 4.65 1dgqA12 LEU 204 HB2 -0.09 -0.31 0.18 -0.04 1.64 1.38 1dgqA12 LEU 204 HB3 -0.07 0.00 0.22 -0.04 1.64 1.75 1dgqA12 LEU 204 HG -0.10 0.11 -0.51 -0.04 1.64 1.10 1dgqA12 LEU 204 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.78 1dgqA12 LEU 204 HD23 -0.07 0.08 -0.01 -0.04 0.89 0.85 1dgqA12 LEU 205 H -0.06 0.06 0.17 -0.55 8.37 7.99 1dgqA12 LEU 205 HA -0.05 0.20 0.49 -0.75 4.35 4.23 1dgqA12 LEU 205 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.67 1dgqA12 LEU 205 HB3 -0.02 0.01 0.15 -0.04 1.64 1.74 1dgqA12 LEU 205 HG -0.04 -0.04 0.08 -0.04 1.64 1.60 1dgqA12 LEU 205 HD13 -0.02 0.04 0.03 -0.04 0.93 0.93 1dgqA12 LEU 205 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.82 1dgqA12 THR 206 H 0.01 0.20 -0.08 -0.55 8.28 7.86 1dgqA12 THR 206 HA -0.01 0.16 0.56 -0.75 4.39 4.35 1dgqA12 THR 206 HB 0.05 0.09 0.16 -0.04 4.32 4.58 1dgqA12 THR 206 HG23 0.18 -0.01 -0.07 -0.04 1.22 1.27 1dgqA12 ASN 207 H 0.26 0.80 -0.21 -0.55 8.53 8.84 1dgqA12 ASN 207 HA 0.11 -0.08 0.62 -0.75 4.76 4.66 1dgqA12 ASN 207 HB2 0.07 0.00 0.17 -0.04 2.88 3.09 1dgqA12 ASN 207 HB3 0.16 0.21 0.09 -0.04 2.79 3.22 1dgqA12 ASN 207 HD21 0.03 0.62 0.22 -0.04 7.03 7.86 1dgqA12 ASN 207 HD22 0.09 -0.03 0.08 -0.04 7.74 7.84 1dgqA12 THR 208 H 0.25 0.39 -0.22 -0.55 8.28 8.15 1dgqA12 THR 208 HA -0.53 0.14 0.19 -0.75 4.39 3.44 1dgqA12 THR 208 HB 0.06 0.00 0.02 -0.04 4.32 4.37 1dgqA12 THR 208 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.15 1dgqA12 PHE 209 H 0.30 -0.05 -0.12 -0.55 8.34 7.92 1dgqA12 PHE 209 HA -0.14 0.21 0.32 -0.75 4.62 4.26 1dgqA12 PHE 209 HB2 -0.09 -0.23 0.14 -0.04 3.15 2.92 1dgqA12 PHE 209 HB3 -0.08 0.21 0.05 -0.04 3.06 3.20 1dgqA12 PHE 209 HD2 -0.26 -0.12 -0.22 -0.04 7.28 6.64 1dgqA12 PHE 209 HE2 -1.11 0.07 -0.18 -0.04 7.38 6.12 1dgqA12 PHE 209 HZ -0.10 0.11 -0.12 -0.04 7.32 7.17 1dgqA12 GLY 210 H 0.14 -0.01 -0.16 -0.55 8.43 7.86 1dgqA12 GLY 210 HA2 0.12 0.08 0.43 -0.51 4.01 4.14 1dgqA12 GLY 210 HA3 0.16 0.09 0.30 -0.51 4.01 4.06 1dgqA12 ALA 211 H 0.08 0.46 -0.35 -0.55 8.40 8.04 1dgqA12 ALA 211 HA 0.18 -0.01 0.35 -0.75 4.34 4.11 1dgqA12 ALA 211 HB3 -0.12 0.02 -0.03 -0.04 1.41 1.24 1dgqA12 ILE 212 H -0.08 0.58 -0.10 -0.55 8.25 8.10 1dgqA12 ILE 212 HA -0.04 0.04 0.44 -0.75 4.18 3.87 1dgqA12 ILE 212 HB -0.15 0.05 0.24 -0.04 1.89 1.99 1dgqA12 ILE 212 HG12 -0.08 0.04 -0.02 -0.04 1.49 1.38 1dgqA12 ILE 212 HG13 -0.17 -0.00 0.03 -0.04 1.21 1.03 1dgqA12 ILE 212 HG23 -0.11 0.01 -0.08 -0.04 0.93 0.71 1dgqA12 ILE 212 HD13 -0.23 -0.03 -0.14 -0.04 0.88 0.44 1dgqA12 ASN 213 H -0.01 0.65 -0.05 -0.55 8.53 8.58 1dgqA12 ASN 213 HA -0.02 -0.01 0.36 -0.75 4.76 4.34 1dgqA12 ASN 213 HB2 0.04 0.07 0.16 -0.04 2.88 3.11 1dgqA12 ASN 213 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 1dgqA12 ASN 213 HD21 0.04 0.51 0.11 -0.04 7.03 7.65 1dgqA12 ASN 213 HD22 0.04 0.27 -0.04 -0.04 7.74 7.97 1dgqA12 TYR 214 H 0.01 0.65 -0.15 -0.55 8.29 8.25 1dgqA12 TYR 214 HA -0.26 -0.00 0.38 -0.75 4.56 3.92 1dgqA12 TYR 214 HB2 -1.07 0.02 0.10 -0.04 3.06 2.06 1dgqA12 TYR 214 HB3 -0.47 0.13 0.19 -0.04 2.98 2.78 1dgqA12 TYR 214 HD2 -0.38 0.03 -0.05 -0.04 7.15 6.71 1dgqA12 TYR 214 HE2 -0.02 -0.00 -0.10 -0.04 6.85 6.69 1dgqA12 VAL 215 H -0.03 0.69 -0.14 -0.55 8.24 8.22 1dgqA12 VAL 215 HA -0.28 -0.10 0.37 -0.75 4.13 3.36 1dgqA12 VAL 215 HB 0.03 0.15 0.18 -0.04 2.12 2.44 1dgqA12 VAL 215 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.88 1dgqA12 VAL 215 HG23 0.03 -0.03 -0.05 -0.04 0.95 0.85 1dgqA12 ALA 216 H 0.01 0.66 -0.16 -0.55 8.40 8.36 1dgqA12 ALA 216 HA 0.10 0.01 0.26 -0.75 4.34 3.95 1dgqA12 ALA 216 HB3 -0.03 0.06 -0.08 -0.04 1.41 1.32 1dgqA12 THR 217 H -0.06 0.44 -0.24 -0.55 8.28 7.87 1dgqA12 THR 217 HA -0.02 0.14 0.53 -0.75 4.39 4.29 1dgqA12 THR 217 HB -0.03 -0.04 -0.03 -0.04 4.32 4.18 1dgqA12 THR 217 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.10 1dgqA12 GLU 218 H -0.24 0.59 0.12 -0.55 8.60 8.52 1dgqA12 GLU 218 HA -0.10 0.09 0.51 -0.75 4.29 4.04 1dgqA12 GLU 218 HB2 -0.96 0.02 0.05 -0.04 2.09 1.16 1dgqA12 GLU 218 HB3 -0.21 -0.05 -0.01 -0.04 1.99 1.68 1dgqA12 GLU 218 HG2 -0.15 0.02 0.07 -0.04 2.34 2.25 1dgqA12 GLU 218 HG3 0.06 -0.07 0.00 -0.04 2.34 2.29 1dgqA12 VAL 219 H -0.35 0.33 0.09 -0.55 8.24 7.77 1dgqA12 VAL 219 HA -0.18 0.03 0.47 -0.75 4.13 3.69 1dgqA12 VAL 219 HB -0.29 0.11 0.13 -0.04 2.12 2.02 1dgqA12 VAL 219 HG13 -0.39 -0.02 -0.11 -0.04 0.97 0.42 1dgqA12 VAL 219 HG23 -0.51 -0.02 -0.11 -0.04 0.95 0.27 1dgqA12 PHE 220 H 0.11 0.64 -0.08 -0.55 8.34 8.46 1dgqA12 PHE 220 HA 0.20 -0.01 0.42 -0.75 4.62 4.48 1dgqA12 PHE 220 HB2 -0.03 0.26 0.13 -0.04 3.15 3.47 1dgqA12 PHE 220 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.06 1dgqA12 PHE 220 HD2 -0.07 0.02 -0.25 -0.04 7.28 6.94 1dgqA12 PHE 220 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.18 1dgqA12 PHE 220 HZ 0.03 0.15 -0.39 -0.04 7.32 7.06 1dgqA12 ARG 221 H 0.17 0.61 0.06 -0.55 8.46 8.74 1dgqA12 ARG 221 HA 0.05 0.18 0.76 -0.75 4.34 4.57 1dgqA12 ARG 221 HB2 0.05 0.01 -0.00 -0.04 1.90 1.92 1dgqA12 ARG 221 HB3 0.03 -0.17 0.02 -0.04 1.80 1.64 1dgqA12 ARG 221 HG2 0.02 0.07 -0.08 -0.04 1.67 1.64 1dgqA12 ARG 221 HG3 0.02 0.04 -0.70 -0.04 1.67 0.99 1dgqA12 ARG 221 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 1dgqA12 ARG 221 HD3 0.01 -0.14 0.02 -0.04 3.22 3.07 1dgqA12 GLU 222 H 0.02 0.27 0.13 -0.55 8.60 8.47 1dgqA12 GLU 222 HA 0.00 0.15 0.25 -0.75 4.29 3.94 1dgqA12 GLU 222 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1dgqA12 GLU 222 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1dgqA12 GLU 222 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1dgqA12 GLU 222 HG3 -0.03 0.12 0.05 -0.04 2.34 2.44 1dgqA12 GLU 223 H 0.03 0.12 -0.16 -0.55 8.60 8.04 1dgqA12 GLU 223 HA 0.03 0.10 0.42 -0.75 4.29 4.08 1dgqA12 GLU 223 HB2 0.03 0.04 0.01 -0.04 2.09 2.14 1dgqA12 GLU 223 HB3 0.02 0.02 0.09 -0.04 1.99 2.07 1dgqA12 GLU 223 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1dgqA12 GLU 223 HG3 0.04 0.03 -0.04 -0.04 2.34 2.32 1dgqA12 LEU 224 H 0.08 0.30 -0.39 -0.55 8.37 7.81 1dgqA12 LEU 224 HA 0.08 0.11 0.70 -0.75 4.35 4.49 1dgqA12 LEU 224 HB2 0.13 0.23 0.21 -0.04 1.64 2.16 1dgqA12 LEU 224 HB3 0.06 -0.16 0.25 -0.04 1.64 1.74 1dgqA12 LEU 224 HG 0.05 -0.06 -0.00 -0.04 1.64 1.58 1dgqA12 LEU 224 HD13 -0.01 0.03 0.10 -0.04 0.93 1.02 1dgqA12 LEU 224 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 1dgqA12 GLY 225 H 0.09 0.47 -0.49 -0.55 8.43 7.96 1dgqA12 GLY 225 HA2 0.06 0.14 0.23 -0.51 4.01 3.93 1dgqA12 GLY 225 HA3 0.17 -0.05 0.41 -0.51 4.01 4.03 1dgqA12 ALA 226 H 0.09 0.47 -0.18 -0.55 8.40 8.24 1dgqA12 ALA 226 HA -0.76 0.11 0.43 -0.75 4.34 3.36 1dgqA12 ALA 226 HB3 -0.01 -0.01 -0.21 -0.04 1.41 1.14 1dgqA12 ARG 227 H -0.25 0.33 0.17 -0.55 8.46 8.16 1dgqA12 ARG 227 HA -0.08 0.08 0.39 -0.75 4.34 3.97 1dgqA12 ARG 227 HB2 -0.13 0.01 0.07 -0.04 1.90 1.80 1dgqA12 ARG 227 HB3 -0.08 -0.07 -0.02 -0.04 1.80 1.58 1dgqA12 ARG 227 HG2 -0.05 -0.02 -0.06 -0.04 1.67 1.49 1dgqA12 ARG 227 HG3 -0.08 0.18 0.03 -0.04 1.67 1.76 1dgqA12 ARG 227 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1dgqA12 ARG 227 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.13 1dgqA12 PRO 228 HA -0.08 0.14 0.24 -0.51 4.44 4.23 1dgqA12 PRO 228 HB2 -0.06 0.05 -0.01 -0.04 2.28 2.22 1dgqA12 PRO 228 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 1dgqA12 PRO 228 HG2 -0.05 0.00 0.06 -0.04 2.03 2.00 1dgqA12 PRO 228 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 1dgqA12 PRO 228 HD2 -0.06 0.06 0.20 -0.04 3.68 3.84 1dgqA12 PRO 228 HD3 -0.05 0.19 0.24 -0.04 3.65 3.99 1dgqA12 ASP 229 H -0.07 0.05 -0.28 -0.55 8.40 7.55 1dgqA12 ASP 229 HA -0.07 0.08 0.34 -0.75 4.63 4.22 1dgqA12 ASP 229 HB2 -0.06 -0.00 -0.03 -0.04 2.71 2.58 1dgqA12 ASP 229 HB3 -0.07 -0.02 -0.10 -0.04 2.70 2.47 1dgqA12 ALA 230 H -0.12 0.38 -0.63 -0.55 8.40 7.48 1dgqA12 ALA 230 HA -0.15 0.07 0.28 -0.75 4.34 3.79 1dgqA12 ALA 230 HB3 -0.20 -0.03 -0.16 -0.04 1.41 0.99 1dgqA12 THR 231 H -0.15 0.70 0.28 -0.55 8.28 8.56 1dgqA12 THR 231 HA -0.09 0.05 0.49 -0.75 4.39 4.09 1dgqA12 THR 231 HB -0.10 -0.11 0.18 -0.04 4.32 4.26 1dgqA12 THR 231 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 1dgqA12 LYS 232 H -0.12 0.18 0.18 -0.55 8.42 8.10 1dgqA12 LYS 232 HA -0.02 0.12 0.43 -0.75 4.32 4.10 1dgqA12 LYS 232 HB2 -0.24 0.00 0.27 -0.04 1.87 1.86 1dgqA12 LYS 232 HB3 -0.60 -0.05 0.13 -0.04 1.79 1.22 1dgqA12 LYS 232 HG2 -0.18 0.20 0.10 -0.04 1.46 1.54 1dgqA12 LYS 232 HG3 -0.25 -0.03 0.04 -0.04 1.46 1.18 1dgqA12 LYS 232 HD2 -0.25 -0.02 -0.04 -0.04 1.69 1.34 1dgqA12 LYS 232 HD3 -0.74 -0.06 -0.03 -0.04 1.68 0.81 1dgqA12 LYS 232 HE2 0.00 -0.11 -0.19 -0.04 2.99 2.65 1dgqA12 LYS 232 HE3 -0.04 -0.03 -0.18 -0.04 2.99 2.70 1dgqA12 VAL 233 H 0.12 0.68 0.31 -0.55 8.24 8.79 1dgqA12 VAL 233 HA 0.07 0.08 0.74 -0.75 4.13 4.27 1dgqA12 VAL 233 HB 0.05 0.01 -0.01 -0.04 2.12 2.13 1dgqA12 VAL 233 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 1dgqA12 VAL 233 HG23 0.04 0.01 -0.23 -0.04 0.95 0.72 1dgqA12 LEU 234 H 0.13 0.74 0.27 -0.55 8.37 8.96 1dgqA12 LEU 234 HA 0.19 0.14 0.92 -0.75 4.35 4.84 1dgqA12 LEU 234 HB2 0.31 0.00 -0.17 -0.04 1.64 1.74 1dgqA12 LEU 234 HB3 0.09 0.08 -0.13 -0.04 1.64 1.64 1dgqA12 LEU 234 HG 0.09 -0.06 -0.09 -0.04 1.64 1.53 1dgqA12 LEU 234 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.83 1dgqA12 LEU 234 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 1dgqA12 ILE 235 H 0.16 0.66 0.18 -0.55 8.25 8.70 1dgqA12 ILE 235 HA 0.31 0.24 0.93 -0.75 4.18 4.91 1dgqA12 ILE 235 HB 0.38 -0.04 0.08 -0.04 1.89 2.26 1dgqA12 ILE 235 HG12 0.25 0.03 -0.19 -0.04 1.49 1.54 1dgqA12 ILE 235 HG13 0.12 0.01 -0.16 -0.04 1.21 1.14 1dgqA12 ILE 235 HG23 0.39 -0.02 -0.20 -0.04 0.93 1.06 1dgqA12 ILE 235 HD13 0.12 0.00 -0.10 -0.04 0.88 0.86 1dgqA12 ILE 236 H 0.21 0.88 0.37 -0.55 8.25 9.16 1dgqA12 ILE 236 HA 0.22 0.20 0.81 -0.75 4.18 4.66 1dgqA12 ILE 236 HB 0.14 0.00 0.17 -0.04 1.89 2.15 1dgqA12 ILE 236 HG12 0.01 -0.10 -0.05 -0.04 1.49 1.30 1dgqA12 ILE 236 HG13 0.07 -0.03 -0.09 -0.04 1.21 1.12 1dgqA12 ILE 236 HG23 0.19 -0.03 -0.15 -0.04 0.93 0.90 1dgqA12 ILE 236 HD13 0.06 0.08 -0.06 -0.04 0.88 0.92 1dgqA12 ILE 237 H 0.36 0.74 0.30 -0.55 8.25 9.09 1dgqA12 ILE 237 HA 0.15 0.18 0.95 -0.75 4.18 4.70 1dgqA12 ILE 237 HB 0.27 -0.14 0.19 -0.04 1.89 2.17 1dgqA12 ILE 237 HG12 0.17 0.08 -0.35 -0.04 1.49 1.34 1dgqA12 ILE 237 HG13 0.34 0.07 -0.23 -0.04 1.21 1.34 1dgqA12 ILE 237 HG23 -0.03 -0.01 0.01 -0.04 0.93 0.86 1dgqA12 ILE 237 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.82 1dgqA12 THR 238 H 0.17 0.81 0.31 -0.55 8.28 9.02 1dgqA12 THR 238 HA 0.25 0.02 0.78 -0.75 4.39 4.69 1dgqA12 THR 238 HB 0.50 0.08 -0.06 -0.04 4.32 4.79 1dgqA12 THR 238 HG23 0.32 0.01 -0.13 -0.04 1.22 1.38 1dgqA12 ASP 239 H 0.23 0.13 0.22 -0.55 8.40 8.43 1dgqA12 ASP 239 HA 0.31 0.14 0.94 -0.75 4.63 5.27 1dgqA12 ASP 239 HB2 0.22 -0.03 0.14 -0.04 2.71 2.99 1dgqA12 ASP 239 HB3 0.32 0.04 0.06 -0.04 2.70 3.08 1dgqA12 GLY 240 H 0.21 0.06 0.05 -0.55 8.43 8.20 1dgqA12 GLY 240 HA2 -0.81 0.11 0.78 -0.51 4.01 3.58 1dgqA12 GLY 240 HA3 -0.35 0.04 0.25 -0.51 4.01 3.44 1dgqA12 GLU 241 H -0.34 0.11 0.11 -0.55 8.60 7.94 1dgqA12 GLU 241 HA 0.52 0.11 0.44 -0.75 4.29 4.60 1dgqA12 GLU 241 HB2 0.02 0.00 -0.00 -0.04 2.09 2.07 1dgqA12 GLU 241 HB3 0.21 0.07 0.00 -0.04 1.99 2.23 1dgqA12 GLU 241 HG2 0.23 0.10 0.01 -0.04 2.34 2.64 1dgqA12 GLU 241 HG3 -0.23 -0.09 0.01 -0.04 2.34 1.99 1dgqA12 ALA 242 H 0.47 0.19 0.10 -0.55 8.40 8.61 1dgqA12 ALA 242 HA 0.17 0.09 0.58 -0.75 4.34 4.43 1dgqA12 ALA 242 HB3 -0.16 -0.03 0.16 -0.04 1.41 1.35 1dgqA12 THR 243 H 0.06 0.49 0.42 -0.55 8.28 8.71 1dgqA12 THR 243 HA -0.02 0.13 0.31 -0.75 4.39 4.06 1dgqA12 THR 243 HB -0.01 0.08 0.06 -0.04 4.32 4.40 1dgqA12 THR 243 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1dgqA12 ASP 244 H -0.05 -0.09 -0.27 -0.55 8.40 7.43 1dgqA12 ASP 244 HA -0.08 0.24 0.63 -0.75 4.63 4.66 1dgqA12 ASP 244 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 1dgqA12 ASP 244 HB3 -0.03 -0.31 0.16 -0.04 2.70 2.48 1dgqA12 SER 245 H -0.60 -0.17 0.00 -0.55 8.46 7.15 1dgqA12 SER 245 HA -2.80 -0.04 0.24 -0.75 4.49 1.13 1dgqA12 SER 245 HB2 -0.32 0.18 -0.16 -0.04 3.95 3.60 1dgqA12 SER 245 HB3 -0.47 0.04 0.14 -0.04 3.93 3.60 1dgqA12 GLY 246 H -0.29 -0.17 -0.26 -0.55 8.43 7.16 1dgqA12 GLY 246 HA2 -0.06 0.19 0.45 -0.51 4.01 4.09 1dgqA12 GLY 246 HA3 0.02 -0.06 0.29 -0.51 4.01 3.74 1dgqA12 ASN 247 H 0.25 0.20 0.14 -0.55 8.53 8.57 1dgqA12 ASN 247 HA 0.22 0.22 0.44 -0.75 4.76 4.89 1dgqA12 ASN 247 HB2 0.07 0.05 0.16 -0.04 2.88 3.12 1dgqA12 ASN 247 HB3 0.07 0.07 -0.16 -0.04 2.79 2.74 1dgqA12 ASN 247 HD21 0.07 -0.03 -0.06 -0.04 7.03 6.97 1dgqA12 ASN 247 HD22 0.03 0.01 -0.14 -0.04 7.74 7.61 1dgqA12 ILE 248 H 0.01 0.21 0.12 -0.55 8.25 8.03 1dgqA12 ILE 248 HA -0.07 0.09 0.38 -0.75 4.18 3.83 1dgqA12 ILE 248 HB -0.19 0.04 0.15 -0.04 1.89 1.84 1dgqA12 ILE 248 HG12 -0.40 -0.03 -0.11 -0.04 1.49 0.91 1dgqA12 ILE 248 HG13 -0.13 -0.01 -0.13 -0.04 1.21 0.90 1dgqA12 ILE 248 HG23 -0.63 -0.00 -0.10 -0.04 0.93 0.16 1dgqA12 ILE 248 HD13 -0.16 0.07 0.01 -0.04 0.88 0.76 1dgqA12 ASP 249 H -0.01 0.08 0.10 -0.55 8.40 8.02 1dgqA12 ASP 249 HA -0.04 0.17 0.38 -0.75 4.63 4.39 1dgqA12 ASP 249 HB2 -0.00 0.02 0.15 -0.04 2.71 2.84 1dgqA12 ASP 249 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 1dgqA12 ALA 250 H -0.02 -0.01 -0.25 -0.55 8.40 7.57 1dgqA12 ALA 250 HA -0.04 0.09 0.35 -0.75 4.34 3.99 1dgqA12 ALA 250 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.34 1dgqA12 ALA 251 H -0.07 0.39 -0.63 -0.55 8.40 7.55 1dgqA12 ALA 251 HA -0.11 0.15 0.71 -0.75 4.34 4.33 1dgqA12 ALA 251 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 1dgqA12 LYS 252 H -0.08 0.51 -0.11 -0.55 8.42 8.19 1dgqA12 LYS 252 HA -0.09 0.06 0.32 -0.75 4.32 3.86 1dgqA12 LYS 252 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.82 1dgqA12 LYS 252 HB3 -0.06 -0.05 0.22 -0.04 1.79 1.86 1dgqA12 LYS 252 HG2 -0.07 0.03 0.09 -0.04 1.46 1.47 1dgqA12 LYS 252 HG3 -0.07 0.00 -0.05 -0.04 1.46 1.30 1dgqA12 LYS 252 HD2 -0.04 -0.00 0.06 -0.04 1.69 1.67 1dgqA12 LYS 252 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.58 1dgqA12 LYS 252 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 1dgqA12 LYS 252 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.91 1dgqA12 ASP 253 H -0.11 0.08 -0.21 -0.55 8.40 7.61 1dgqA12 ASP 253 HA -0.11 0.07 0.53 -0.75 4.63 4.36 1dgqA12 ASP 253 HB2 -0.14 0.02 -0.00 -0.04 2.71 2.56 1dgqA12 ASP 253 HB3 -0.12 0.00 0.07 -0.04 2.70 2.61 1dgqA12 ILE 254 H -0.17 0.43 -0.28 -0.55 8.25 7.69 1dgqA12 ILE 254 HA -0.25 0.10 0.62 -0.75 4.18 3.89 1dgqA12 ILE 254 HB -0.17 0.07 0.10 -0.04 1.89 1.85 1dgqA12 ILE 254 HG12 -0.51 0.03 -0.02 -0.04 1.49 0.95 1dgqA12 ILE 254 HG13 -0.25 -0.10 0.03 -0.04 1.21 0.84 1dgqA12 ILE 254 HG23 -0.27 -0.03 -0.18 -0.04 0.93 0.41 1dgqA12 ILE 254 HD13 -0.43 0.00 0.02 -0.04 0.88 0.42 1dgqA12 ILE 255 H -0.13 0.72 0.33 -0.55 8.25 8.62 1dgqA12 ILE 255 HA -0.29 0.10 0.47 -0.75 4.18 3.71 1dgqA12 ILE 255 HB 0.01 -0.15 0.23 -0.04 1.89 1.94 1dgqA12 ILE 255 HG12 -0.09 0.15 0.04 -0.04 1.49 1.55 1dgqA12 ILE 255 HG13 -0.02 -0.06 -0.06 -0.04 1.21 1.04 1dgqA12 ILE 255 HG23 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1dgqA12 ILE 255 HD13 -0.18 0.02 -0.10 -0.04 0.88 0.59 1dgqA12 ARG 256 H -0.19 0.32 0.20 -0.55 8.46 8.23 1dgqA12 ARG 256 HA 0.03 0.21 0.75 -0.75 4.34 4.58 1dgqA12 ARG 256 HB2 -0.09 -0.01 0.18 -0.04 1.90 1.94 1dgqA12 ARG 256 HB3 -0.01 -0.10 -0.09 -0.04 1.80 1.56 1dgqA12 ARG 256 HG2 -0.07 -0.04 -0.04 -0.04 1.67 1.49 1dgqA12 ARG 256 HG3 -0.03 -0.08 -0.04 -0.04 1.67 1.47 1dgqA12 ARG 256 HD2 -0.10 -0.15 -0.06 -0.04 3.22 2.87 1dgqA12 ARG 256 HD3 -0.11 0.20 -0.03 -0.04 3.22 3.24 1dgqA12 TYR 257 H 0.20 0.75 0.38 -0.55 8.29 9.07 1dgqA12 TYR 257 HA 0.27 0.17 0.82 -0.75 4.56 5.07 1dgqA12 TYR 257 HB2 0.24 0.00 0.02 -0.04 3.06 3.27 1dgqA12 TYR 257 HB3 0.17 -0.12 0.07 -0.04 2.98 3.06 1dgqA12 TYR 257 HD2 0.19 -0.09 -0.18 -0.04 7.15 7.04 1dgqA12 TYR 257 HE2 -0.08 -0.06 -0.14 -0.04 6.85 6.53 1dgqA12 ILE 258 H -0.37 0.83 0.24 -0.55 8.25 8.41 1dgqA12 ILE 258 HA 0.12 0.23 1.01 -0.75 4.18 4.79 1dgqA12 ILE 258 HB 0.02 0.05 -0.35 -0.04 1.89 1.57 1dgqA12 ILE 258 HG12 -0.14 -0.08 -0.30 -0.04 1.49 0.93 1dgqA12 ILE 258 HG13 0.07 0.04 -0.12 -0.04 1.21 1.15 1dgqA12 ILE 258 HG23 -0.17 0.01 -0.07 -0.04 0.93 0.66 1dgqA12 ILE 258 HD13 0.17 -0.02 -0.12 -0.04 0.88 0.87 1dgqA12 ILE 259 H 0.12 0.76 0.28 -0.55 8.25 8.86 1dgqA12 ILE 259 HA 0.03 0.29 0.86 -0.75 4.18 4.61 1dgqA12 ILE 259 HB 0.02 -0.10 0.29 -0.04 1.89 2.06 1dgqA12 ILE 259 HG12 0.16 0.05 -0.09 -0.04 1.49 1.57 1dgqA12 ILE 259 HG13 0.25 0.05 -0.11 -0.04 1.21 1.36 1dgqA12 ILE 259 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1dgqA12 ILE 259 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.59 1dgqA12 GLY 260 H -0.11 0.71 0.22 -0.55 8.43 8.70 1dgqA12 GLY 260 HA2 -0.35 0.19 0.70 -0.51 4.01 4.04 1dgqA12 GLY 260 HA3 -0.47 -0.02 0.29 -0.51 4.01 3.30 1dgqA12 ILE 261 H 0.21 0.70 0.33 -0.55 8.25 8.94 1dgqA12 ILE 261 HA -0.06 0.24 0.49 -0.75 4.18 4.10 1dgqA12 ILE 261 HB -0.09 -0.15 0.09 -0.04 1.89 1.69 1dgqA12 ILE 261 HG12 0.08 0.14 -0.31 -0.04 1.49 1.36 1dgqA12 ILE 261 HG13 -0.04 -0.05 -0.13 -0.04 1.21 0.94 1dgqA12 ILE 261 HG23 -0.96 0.02 -0.15 -0.04 0.93 -0.20 1dgqA12 ILE 261 HD13 -0.11 0.00 -0.17 -0.04 0.88 0.56 1dgqA12 GLY 262 H -0.06 0.72 0.04 -0.55 8.43 8.58 1dgqA12 GLY 262 HA2 0.10 -0.03 -0.20 -0.51 4.01 3.38 1dgqA12 GLY 262 HA3 0.02 0.06 0.20 -0.51 4.01 3.78 1dgqA12 LYS 263 H 0.06 0.52 -0.29 -0.55 8.42 8.15 1dgqA12 LYS 263 HA -0.01 0.21 0.83 -0.75 4.32 4.59 1dgqA12 LYS 263 HB2 0.18 -0.01 0.18 -0.04 1.87 2.17 1dgqA12 LYS 263 HB3 0.08 0.04 0.08 -0.04 1.79 1.94 1dgqA12 LYS 263 HG2 -0.09 -0.08 -0.16 -0.04 1.46 1.09 1dgqA12 LYS 263 HG3 0.25 -0.01 -0.01 -0.04 1.46 1.64 1dgqA12 LYS 263 HD2 -0.02 0.20 -0.40 -0.04 1.69 1.42 1dgqA12 LYS 263 HD3 -0.14 -0.14 -0.06 -0.04 1.68 1.30 1dgqA12 LYS 263 HE2 0.14 -0.02 0.03 -0.04 2.99 3.10 1dgqA12 LYS 263 HE3 0.28 -0.02 0.03 -0.04 2.99 3.23 1dgqA12 HIS 264 H 0.09 0.42 0.30 -0.55 8.41 8.67 1dgqA12 HIS 264 HA -0.15 0.18 0.84 -0.75 4.63 4.73 1dgqA12 HIS 264 HB2 -0.75 0.12 0.28 -0.04 3.26 2.88 1dgqA12 HIS 264 HB3 -0.39 -0.05 0.13 -0.04 3.20 2.86 1dgqA12 HIS 264 HD2 -0.06 0.06 -0.02 -0.04 6.97 6.90 1dgqA12 HIS 264 HE1 -0.04 0.04 -0.00 -0.04 7.75 7.70 1dgqA12 PHE 265 H -0.15 0.31 0.07 -0.55 8.34 8.02 1dgqA12 PHE 265 HA 0.05 0.05 0.11 -0.75 4.62 4.08 1dgqA12 PHE 265 HB2 0.03 0.14 -0.40 -0.04 3.15 2.88 1dgqA12 PHE 265 HB3 0.03 0.01 -0.04 -0.04 3.06 3.03 1dgqA12 PHE 265 HD2 0.05 0.08 -0.35 -0.04 7.28 7.02 1dgqA12 PHE 265 HE2 0.08 -0.02 -0.43 -0.04 7.38 6.97 1dgqA12 PHE 265 HZ 0.18 0.08 -0.52 -0.04 7.32 7.02 1dgqA12 GLN 266 H 0.01 0.21 -1.29 -0.55 8.47 6.86 1dgqA12 GLN 266 HA 0.05 0.10 0.60 -0.75 4.36 4.36 1dgqA12 GLN 266 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 1dgqA12 GLN 266 HB3 0.01 0.21 -0.09 -0.04 2.02 2.11 1dgqA12 GLN 266 HG2 -0.04 0.10 -0.12 -0.04 2.40 2.30 1dgqA12 GLN 266 HG3 -0.02 -0.08 -0.19 -0.04 2.39 2.07 1dgqA12 GLN 266 HE21 -0.07 0.58 0.16 -0.04 6.97 7.60 1dgqA12 GLN 266 HE22 -0.04 -0.11 0.07 -0.04 7.69 7.57 1dgqA12 THR 267 H 0.01 0.42 0.01 -0.55 8.28 8.18 1dgqA12 THR 267 HA 0.01 0.12 0.57 -0.75 4.39 4.34 1dgqA12 THR 267 HB 0.01 -0.13 0.02 -0.04 4.32 4.18 1dgqA12 THR 267 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1dgqA12 LYS 268 H 0.02 0.25 0.17 -0.55 8.42 8.31 1dgqA12 LYS 268 HA 0.03 0.12 0.25 -0.75 4.32 3.97 1dgqA12 LYS 268 HB2 0.01 0.10 0.14 -0.04 1.87 2.07 1dgqA12 LYS 268 HB3 0.00 -0.05 0.14 -0.04 1.79 1.84 1dgqA12 LYS 268 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1dgqA12 LYS 268 HG3 -0.02 -0.01 -0.18 -0.04 1.46 1.21 1dgqA12 LYS 268 HD2 -0.03 0.04 -0.03 -0.04 1.69 1.63 1dgqA12 LYS 268 HD3 -0.02 -0.08 0.04 -0.04 1.68 1.58 1dgqA12 LYS 268 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 1dgqA12 LYS 268 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1dgqA12 GLU 269 H 0.01 0.11 -0.14 -0.55 8.60 8.04 1dgqA12 GLU 269 HA 0.00 0.10 0.34 -0.75 4.29 3.97 1dgqA12 GLU 269 HB2 0.02 0.06 -0.01 -0.04 2.09 2.13 1dgqA12 GLU 269 HB3 0.01 0.04 0.07 -0.04 1.99 2.06 1dgqA12 GLU 269 HG2 0.01 -0.11 -0.03 -0.04 2.34 2.17 1dgqA12 GLU 269 HG3 0.02 0.03 -0.10 -0.04 2.34 2.26 1dgqA12 SER 270 H 0.05 0.19 -0.46 -0.55 8.46 7.70 1dgqA12 SER 270 HA 0.12 0.02 0.37 -0.75 4.49 4.25 1dgqA12 SER 270 HB2 0.07 0.18 -0.01 -0.04 3.95 4.15 1dgqA12 SER 270 HB3 -0.10 -0.13 -0.15 -0.04 3.93 3.51 1dgqA12 GLN 271 H 0.15 0.55 -0.12 -0.55 8.47 8.50 1dgqA12 GLN 271 HA 0.19 -0.03 0.33 -0.75 4.36 4.10 1dgqA12 GLN 271 HB2 0.04 0.11 0.11 -0.04 2.15 2.37 1dgqA12 GLN 271 HB3 0.08 -0.02 -0.03 -0.04 2.02 2.01 1dgqA12 GLN 271 HG2 0.16 -0.02 -0.02 -0.04 2.40 2.47 1dgqA12 GLN 271 HG3 0.15 0.05 -0.28 -0.04 2.39 2.27 1dgqA12 GLN 271 HE21 0.09 0.50 -0.05 -0.04 6.97 7.47 1dgqA12 GLN 271 HE22 0.05 -0.07 -0.07 -0.04 7.69 7.56 1dgqA12 GLU 272 H -0.02 0.67 -0.20 -0.55 8.60 8.50 1dgqA12 GLU 272 HA -0.46 -0.01 0.23 -0.75 4.29 3.30 1dgqA12 GLU 272 HB2 -0.05 0.15 0.07 -0.04 2.09 2.21 1dgqA12 GLU 272 HB3 -0.12 -0.02 0.00 -0.04 1.99 1.81 1dgqA12 GLU 272 HG2 -0.27 -0.02 -0.01 -0.04 2.34 1.99 1dgqA12 GLU 272 HG3 -0.12 0.10 -0.03 -0.04 2.34 2.25 1dgqA12 THR 273 H 0.03 0.43 -0.50 -0.55 8.28 7.69 1dgqA12 THR 273 HA 0.04 0.06 0.49 -0.75 4.39 4.23 1dgqA12 THR 273 HB 0.36 -0.08 0.08 -0.04 4.32 4.65 1dgqA12 THR 273 HG23 0.15 0.04 0.07 -0.04 1.22 1.44 1dgqA12 LEU 274 H -0.23 0.50 -0.11 -0.55 8.37 7.99 1dgqA12 LEU 274 HA -1.22 -0.06 0.23 -0.75 4.35 2.54 1dgqA12 LEU 274 HB2 -0.15 0.18 0.10 -0.04 1.64 1.72 1dgqA12 LEU 274 HB3 -0.33 -0.00 -0.04 -0.04 1.64 1.23 1dgqA12 LEU 274 HG -0.40 0.11 0.05 -0.04 1.64 1.36 1dgqA12 LEU 274 HD13 -0.87 -0.01 -0.11 -0.04 0.93 -0.09 1dgqA12 LEU 274 HD23 -0.56 -0.04 -0.11 -0.04 0.89 0.14 1dgqA12 HIS 275 H 0.11 0.27 -0.34 -0.55 8.41 7.90 1dgqA12 HIS 275 HA -0.10 0.02 0.35 -0.75 4.63 4.14 1dgqA12 HIS 275 HB2 -0.06 0.24 0.05 -0.04 3.26 3.46 1dgqA12 HIS 275 HB3 -0.04 -0.04 -0.01 -0.04 3.20 3.07 1dgqA12 HIS 275 HD2 -0.12 0.09 -0.08 -0.04 6.97 6.81 1dgqA12 HIS 275 HE1 -0.03 -0.02 -0.09 -0.04 7.75 7.57 1dgqA12 LYS 276 H -0.04 0.46 -0.36 -0.55 8.42 7.93 1dgqA12 LYS 276 HA 0.09 0.05 0.48 -0.75 4.32 4.19 1dgqA12 LYS 276 HB2 0.36 0.05 0.10 -0.04 1.87 2.33 1dgqA12 LYS 276 HB3 0.22 -0.07 0.03 -0.04 1.79 1.93 1dgqA12 LYS 276 HG2 0.09 -0.04 -0.00 -0.04 1.46 1.47 1dgqA12 LYS 276 HG3 0.07 0.16 0.12 -0.04 1.46 1.77 1dgqA12 LYS 276 HD2 0.24 -0.04 0.04 -0.04 1.69 1.89 1dgqA12 LYS 276 HD3 0.15 -0.03 0.00 -0.04 1.68 1.76 1dgqA12 LYS 276 HE2 0.07 0.05 -0.07 -0.04 2.99 2.99 1dgqA12 LYS 276 HE3 0.09 -0.05 -0.02 -0.04 2.99 2.97 1dgqA12 PHE 277 H -0.07 0.22 -0.14 -0.55 8.34 7.80 1dgqA12 PHE 277 HA -0.25 -0.05 0.38 -0.75 4.62 3.95 1dgqA12 PHE 277 HB2 -0.06 0.09 0.03 -0.04 3.15 3.18 1dgqA12 PHE 277 HB3 -0.19 -0.09 -0.06 -0.04 3.06 2.68 1dgqA12 PHE 277 HD2 0.11 0.01 -0.12 -0.04 7.28 7.24 1dgqA12 PHE 277 HE2 0.31 -0.02 -0.03 -0.04 7.38 7.60 1dgqA12 PHE 277 HZ 0.27 -0.11 -0.01 -0.04 7.32 7.43 1dgqA12 ALA 278 H -0.04 0.52 -0.03 -0.55 8.40 8.31 1dgqA12 ALA 278 HA -0.05 0.03 0.30 -0.75 4.34 3.87 1dgqA12 ALA 278 HB3 -0.09 -0.03 -0.02 -0.04 1.41 1.23 1dgqA12 SER 279 H -0.18 0.49 0.24 -0.55 8.46 8.46 1dgqA12 SER 279 HA -0.19 0.17 0.71 -0.75 4.49 4.42 1dgqA12 SER 279 HB2 -1.30 -0.02 -0.03 -0.04 3.95 2.55 1dgqA12 SER 279 HB3 -0.63 0.04 0.10 -0.04 3.93 3.40 1dgqA12 LYS 280 H -0.15 0.21 0.14 -0.55 8.42 8.06 1dgqA12 LYS 280 HA 0.09 -0.04 0.62 -0.75 4.32 4.24 1dgqA12 LYS 280 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 1dgqA12 LYS 280 HB3 0.03 -0.10 0.09 -0.04 1.79 1.77 1dgqA12 LYS 280 HG2 -0.03 0.07 -0.02 -0.04 1.46 1.44 1dgqA12 LYS 280 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 1dgqA12 LYS 280 HD2 0.02 -0.19 -0.01 -0.04 1.69 1.48 1dgqA12 LYS 280 HD3 -0.00 0.15 -0.43 -0.04 1.68 1.36 1dgqA12 LYS 280 HE2 0.02 -0.12 -0.02 -0.04 2.99 2.82 1dgqA12 LYS 280 HE3 0.03 0.08 -0.02 -0.04 2.99 3.04 1dgqA12 PRO 281 HA 0.05 0.06 0.40 -0.51 4.44 4.45 1dgqA12 PRO 281 HB2 -0.02 -0.08 0.09 -0.04 2.28 2.22 1dgqA12 PRO 281 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1dgqA12 PRO 281 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 1dgqA12 PRO 281 HG3 0.04 0.05 0.05 -0.04 2.03 2.14 1dgqA12 PRO 281 HD2 0.16 0.05 0.24 -0.04 3.68 4.09 1dgqA12 PRO 281 HD3 0.16 0.22 0.36 -0.04 3.65 4.35 1dgqA12 ALA 282 H -0.00 0.18 0.19 -0.55 8.40 8.22 1dgqA12 ALA 282 HA -0.09 0.28 0.41 -0.75 4.34 4.19 1dgqA12 ALA 282 HB3 -0.31 0.04 0.12 -0.04 1.41 1.22 1dgqA12 SER 283 H -0.10 0.01 -0.33 -0.55 8.46 7.49 1dgqA12 SER 283 HA -0.14 0.06 0.36 -0.75 4.49 4.01 1dgqA12 SER 283 HB2 -0.07 0.03 -0.05 -0.04 3.95 3.82 1dgqA12 SER 283 HB3 -0.05 0.03 0.04 -0.04 3.93 3.91 1dgqA12 GLU 284 H -0.18 0.30 -0.35 -0.55 8.60 7.83 1dgqA12 GLU 284 HA -0.21 0.08 0.61 -0.75 4.29 4.03 1dgqA12 GLU 284 HB2 -0.56 0.15 0.09 -0.04 2.09 1.72 1dgqA12 GLU 284 HB3 -0.59 0.00 -0.05 -0.04 1.99 1.31 1dgqA12 GLU 284 HG2 -0.15 0.01 -0.03 -0.04 2.34 2.13 1dgqA12 GLU 284 HG3 -0.13 -0.14 -0.04 -0.04 2.34 1.99 1dgqA12 PHE 285 H -0.33 0.36 0.00 -0.55 8.34 7.82 1dgqA12 PHE 285 HA -0.82 0.03 0.34 -0.75 4.62 3.42 1dgqA12 PHE 285 HB2 -0.24 0.20 0.02 -0.04 3.15 3.09 1dgqA12 PHE 285 HB3 -0.33 0.06 0.14 -0.04 3.06 2.88 1dgqA12 PHE 285 HD2 -0.05 -0.01 -0.44 -0.04 7.28 6.74 1dgqA12 PHE 285 HE2 0.06 0.05 -0.25 -0.04 7.38 7.20 1dgqA12 PHE 285 HZ 0.02 -0.00 -0.11 -0.04 7.32 7.19 1dgqA12 VAL 286 H -0.29 0.63 0.01 -0.55 8.24 8.04 1dgqA12 VAL 286 HA -0.27 0.13 0.84 -0.75 4.13 4.07 1dgqA12 VAL 286 HB -0.36 0.09 0.04 -0.04 2.12 1.85 1dgqA12 VAL 286 HG13 -0.15 -0.05 -0.17 -0.04 0.97 0.56 1dgqA12 VAL 286 HG23 -0.33 -0.03 -0.12 -0.04 0.95 0.43 1dgqA12 LYS 287 H -0.11 0.67 0.27 -0.55 8.42 8.70 1dgqA12 LYS 287 HA -0.02 0.14 0.64 -0.75 4.32 4.32 1dgqA12 LYS 287 HB2 0.20 0.16 -0.19 -0.04 1.87 2.00 1dgqA12 LYS 287 HB3 0.15 -0.12 0.05 -0.04 1.79 1.83 1dgqA12 LYS 287 HG2 0.10 -0.05 -0.06 -0.04 1.46 1.40 1dgqA12 LYS 287 HG3 0.04 -0.01 -0.18 -0.04 1.46 1.27 1dgqA12 LYS 287 HD2 0.03 -0.08 0.00 -0.04 1.69 1.60 1dgqA12 LYS 287 HD3 0.01 -0.01 0.10 -0.04 1.68 1.75 1dgqA12 LYS 287 HE2 0.12 -0.05 -0.04 -0.04 2.99 2.98 1dgqA12 LYS 287 HE3 0.03 -0.06 0.02 -0.04 2.99 2.93 1dgqA12 ILE 288 H -0.02 0.22 0.05 -0.55 8.25 7.95 1dgqA12 ILE 288 HA -0.02 0.16 0.79 -0.75 4.18 4.35 1dgqA12 ILE 288 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1dgqA12 ILE 288 HG12 0.01 0.03 -0.01 -0.04 1.49 1.47 1dgqA12 ILE 288 HG13 0.05 0.02 -0.02 -0.04 1.21 1.22 1dgqA12 ILE 288 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.84 1dgqA12 ILE 288 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1dgqA12 LEU 289 H 0.00 0.77 0.13 -0.55 8.37 8.72 1dgqA12 LEU 289 HA -0.00 0.15 0.78 -0.75 4.35 4.52 1dgqA12 LEU 289 HB2 -0.02 0.12 -0.26 -0.04 1.64 1.44 1dgqA12 LEU 289 HB3 -0.06 -0.07 -0.10 -0.04 1.64 1.37 1dgqA12 LEU 289 HG -0.04 -0.06 -0.28 -0.04 1.64 1.21 1dgqA12 LEU 289 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 1dgqA12 LEU 289 HD23 -0.05 -0.03 -0.23 -0.04 0.89 0.54 1dgqA12 ASP 290 H -0.00 0.26 0.05 -0.55 8.40 8.16 1dgqA12 ASP 290 HA -0.00 0.07 0.26 -0.75 4.63 4.20 1dgqA12 ASP 290 HB2 0.00 0.05 0.06 -0.04 2.71 2.79 1dgqA12 ASP 290 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 1dgqA12 THR 291 H -0.04 0.15 -0.18 -0.55 8.28 7.67 1dgqA12 THR 291 HA -0.16 0.18 0.75 -0.75 4.39 4.40 1dgqA12 THR 291 HB 0.07 -0.15 0.03 -0.04 4.32 4.23 1dgqA12 THR 291 HG23 0.03 0.05 -0.11 -0.04 1.22 1.15 1dgqA12 PHE 292 H -0.21 0.22 0.12 -0.55 8.34 7.92 1dgqA12 PHE 292 HA 0.04 0.12 0.39 -0.75 4.62 4.41 1dgqA12 PHE 292 HB2 0.05 -0.01 0.08 -0.04 3.15 3.23 1dgqA12 PHE 292 HB3 0.05 0.10 0.07 -0.04 3.06 3.24 1dgqA12 PHE 292 HD2 0.06 0.04 0.05 -0.04 7.28 7.39 1dgqA12 PHE 292 HE2 0.09 0.05 -0.01 -0.04 7.38 7.46 1dgqA12 PHE 292 HZ 0.10 0.01 -0.03 -0.04 7.32 7.36 1dgqA12 GLU 293 H 0.18 0.08 -0.23 -0.55 8.60 8.08 1dgqA12 GLU 293 HA 0.10 0.11 0.42 -0.75 4.29 4.17 1dgqA12 GLU 293 HB2 0.07 -0.04 -0.00 -0.04 2.09 2.08 1dgqA12 GLU 293 HB3 0.06 0.08 -0.01 -0.04 1.99 2.08 1dgqA12 GLU 293 HG2 0.07 0.08 0.01 -0.04 2.34 2.46 1dgqA12 GLU 293 HG3 0.09 0.03 0.03 -0.04 2.34 2.45 1dgqA12 LYS 294 H 0.05 0.36 -0.40 -0.55 8.42 7.88 1dgqA12 LYS 294 HA 0.06 0.08 0.42 -0.75 4.32 4.12 1dgqA12 LYS 294 HB2 0.02 0.10 0.06 -0.04 1.87 2.01 1dgqA12 LYS 294 HB3 0.04 -0.01 0.13 -0.04 1.79 1.91 1dgqA12 LYS 294 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 1dgqA12 LYS 294 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1dgqA12 LYS 294 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1dgqA12 LYS 294 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 1dgqA12 LYS 294 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1dgqA12 LYS 294 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1dgqA12 LEU 295 H 0.10 0.63 -0.47 -0.55 8.37 8.08 1dgqA12 LEU 295 HA 0.12 -0.00 0.35 -0.75 4.35 4.06 1dgqA12 LEU 295 HB2 0.15 0.11 0.08 -0.04 1.64 1.95 1dgqA12 LEU 295 HB3 0.27 0.00 -0.00 -0.04 1.64 1.86 1dgqA12 LEU 295 HG 0.07 -0.06 0.09 -0.04 1.64 1.70 1dgqA12 LEU 295 HD13 0.20 0.02 -0.15 -0.04 0.93 0.96 1dgqA12 LEU 295 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.58 1dgqA12 LYS 296 H 0.13 0.30 -0.32 -0.55 8.42 7.97 1dgqA12 LYS 296 HA 0.25 0.11 0.50 -0.75 4.32 4.43 1dgqA12 LYS 296 HB2 0.10 0.01 0.09 -0.04 1.87 2.02 1dgqA12 LYS 296 HB3 0.12 0.04 0.03 -0.04 1.79 1.93 1dgqA12 LYS 296 HG2 0.08 0.07 0.08 -0.04 1.46 1.65 1dgqA12 LYS 296 HG3 0.05 0.02 0.03 -0.04 1.46 1.52 1dgqA12 LYS 296 HD2 0.09 -0.06 -0.18 -0.04 1.69 1.50 1dgqA12 LYS 296 HD3 0.03 0.01 -0.05 -0.04 1.68 1.62 1dgqA12 LYS 296 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 1dgqA12 LYS 296 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1dgqA12 ASP 297 H 0.11 0.19 -0.13 -0.55 8.40 8.01 1dgqA12 ASP 297 HA 0.06 0.08 0.47 -0.75 4.63 4.50 1dgqA12 ASP 297 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 1dgqA12 ASP 297 HB3 0.06 0.05 0.20 -0.04 2.70 2.96 1dgqA12 LEU 298 H 0.10 0.65 -0.01 -0.55 8.37 8.57 1dgqA12 LEU 298 HA 0.05 0.03 0.35 -0.75 4.35 4.03 1dgqA12 LEU 298 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.62 1dgqA12 LEU 298 HB3 0.15 0.03 0.06 -0.04 1.64 1.84 1dgqA12 LEU 298 HG 0.21 0.03 -0.32 -0.04 1.64 1.52 1dgqA12 LEU 298 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.92 1dgqA12 LEU 298 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 1dgqA12 PHE 299 H 0.33 0.60 -0.24 -0.55 8.34 8.47 1dgqA12 PHE 299 HA 0.15 -0.02 0.43 -0.75 4.62 4.44 1dgqA12 PHE 299 HB2 -0.03 -0.04 0.14 -0.04 3.15 3.18 1dgqA12 PHE 299 HB3 0.07 0.10 0.26 -0.04 3.06 3.45 1dgqA12 PHE 299 HD2 -0.17 0.04 0.02 -0.04 7.28 7.13 1dgqA12 PHE 299 HE2 -0.08 0.01 -0.08 -0.04 7.38 7.18 1dgqA12 PHE 299 HZ -0.06 0.03 -0.08 -0.04 7.32 7.17 1dgqA12 THR 300 H -0.12 0.48 -0.23 -0.55 8.28 7.87 1dgqA12 THR 300 HA -0.76 0.01 0.34 -0.75 4.39 3.23 1dgqA12 THR 300 HB -0.07 0.10 0.19 -0.04 4.32 4.50 1dgqA12 THR 300 HG23 -0.07 -0.02 -0.01 -0.04 1.22 1.08 1dgqA12 GLU 301 H -0.11 0.56 -0.10 -0.55 8.60 8.41 1dgqA12 GLU 301 HA -0.07 -0.00 0.43 -0.75 4.29 3.89 1dgqA12 GLU 301 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.08 1dgqA12 GLU 301 HB3 -0.02 0.09 0.20 -0.04 1.99 2.22 1dgqA12 GLU 301 HG2 -0.02 0.03 -0.22 -0.04 2.34 2.09 1dgqA12 GLU 301 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 1dgqA12 LEU 302 H -0.09 0.78 0.01 -0.55 8.37 8.52 1dgqA12 LEU 302 HA -0.12 0.02 0.44 -0.75 4.35 3.93 1dgqA12 LEU 302 HB2 0.00 0.06 0.08 -0.04 1.64 1.75 1dgqA12 LEU 302 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.47 1dgqA12 LEU 302 HG 0.02 0.11 0.01 -0.04 1.64 1.74 1dgqA12 LEU 302 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 1dgqA12 LEU 302 HD23 -0.32 -0.00 -0.07 -0.04 0.89 0.45 1dgqA12 GLN 303 H -0.35 0.72 -0.15 -0.55 8.47 8.14 1dgqA12 GLN 303 HA -0.12 -0.02 0.40 -0.75 4.36 3.86 1dgqA12 GLN 303 HB2 -0.78 -0.00 0.06 -0.04 2.15 1.39 1dgqA12 GLN 303 HB3 -0.59 0.10 0.15 -0.04 2.02 1.64 1dgqA12 GLN 303 HG2 -0.08 -0.03 -0.05 -0.04 2.40 2.19 1dgqA12 GLN 303 HG3 -0.09 -0.01 -0.21 -0.04 2.39 2.05 1dgqA12 GLN 303 HE21 -0.00 -0.09 0.12 -0.04 6.97 6.95 1dgqA12 GLN 303 HE22 -0.05 0.04 -0.04 -0.04 7.69 7.60 1dgqA12 LYS 304 H -0.15 0.62 -0.15 -0.55 8.42 8.19 1dgqA12 LYS 304 HA 0.03 -0.01 0.48 -0.75 4.32 4.08 1dgqA12 LYS 304 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.90 1dgqA12 LYS 304 HB3 -0.05 0.18 0.22 -0.04 1.79 2.10 1dgqA12 LYS 304 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.36 1dgqA12 LYS 304 HG3 0.01 0.01 -0.20 -0.04 1.46 1.24 1dgqA12 LYS 304 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.65 1dgqA12 LYS 304 HD3 0.10 -0.01 0.07 -0.04 1.68 1.79 1dgqA12 LYS 304 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1dgqA12 LYS 304 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1dgqA12 LYS 305 H -0.05 0.50 -0.11 -0.55 8.42 8.21 1dgqA12 LYS 305 HA -0.01 -0.00 0.42 -0.75 4.32 3.97 1dgqA12 LYS 305 HB2 -0.06 0.11 0.20 -0.04 1.87 2.07 1dgqA12 LYS 305 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 1dgqA12 LYS 305 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.37 1dgqA12 LYS 305 HG3 -0.04 0.18 0.08 -0.04 1.46 1.64 1dgqA12 LYS 305 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.52 1dgqA12 LYS 305 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1dgqA12 LYS 305 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1dgqA12 LYS 305 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1dgqA12 ILE 306 H -0.03 0.78 -0.01 -0.55 8.25 8.44 1dgqA12 ILE 306 HA 0.05 -0.03 0.33 -0.75 4.18 3.77 1dgqA12 ILE 306 HB -0.03 0.11 0.13 -0.04 1.89 2.06 1dgqA12 ILE 306 HG12 0.09 -0.05 -0.03 -0.04 1.49 1.45 1dgqA12 ILE 306 HG13 -0.01 0.07 0.03 -0.04 1.21 1.27 1dgqA12 ILE 306 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.71 1dgqA12 ILE 306 HD13 0.04 -0.03 -0.18 -0.04 0.88 0.66 1dgqA12 TYR 307 H 0.06 0.66 -0.29 -0.55 8.29 8.17 1dgqA12 TYR 307 HA -0.02 -0.03 0.35 -0.75 4.56 4.11 1dgqA12 TYR 307 HB2 -0.04 0.03 0.11 -0.04 3.06 3.12 1dgqA12 TYR 307 HB3 -0.03 0.19 0.16 -0.04 2.98 3.26 1dgqA12 TYR 307 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.09 1dgqA12 TYR 307 HE2 0.01 0.01 -0.06 -0.04 6.85 6.76 1dgqA12 VAL 308 H -0.07 0.55 -0.33 -0.55 8.24 7.84 1dgqA12 VAL 308 HA -0.25 -0.02 0.43 -0.75 4.13 3.54 1dgqA12 VAL 308 HB -0.04 0.14 0.13 -0.04 2.12 2.31 1dgqA12 VAL 308 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.85 1dgqA12 VAL 308 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 1dgqA12 ILE 309 H -0.06 0.37 -0.24 -0.55 8.25 7.77 1dgqA12 ILE 309 HA -0.03 0.03 0.43 -0.75 4.18 3.86 1dgqA12 ILE 309 HB 0.12 0.13 0.12 -0.04 1.89 2.21 1dgqA12 ILE 309 HG12 0.02 0.12 0.03 -0.04 1.49 1.62 1dgqA12 ILE 309 HG13 0.06 -0.06 -0.04 -0.04 1.21 1.13 1dgqA12 ILE 309 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1dgqA12 ILE 309 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1dgqA12 GLU 310 H -0.01 0.58 -0.00 -0.55 8.60 8.63 1dgqA12 GLU 310 HA 0.16 -0.01 0.48 -0.75 4.29 4.17 1dgqA12 GLU 310 HB2 0.07 -0.01 0.03 -0.04 2.09 2.13 1dgqA12 GLU 310 HB3 -0.14 0.06 0.08 -0.04 1.99 1.94 1dgqA12 GLU 310 HG2 0.10 -0.04 -0.14 -0.04 2.34 2.23 1dgqA12 GLU 310 HG3 0.23 0.01 0.05 -0.04 2.34 2.59 1dgqA12 GLY 311 H -0.36 0.43 -0.51 -0.55 8.43 7.44 1dgqA12 GLY 311 HA2 -0.30 0.03 0.15 -0.51 4.01 3.38 1dgqA12 GLY 311 HA3 -0.11 0.06 0.07 -0.51 4.01 3.52