============================================================================= 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 -25.042 7.081 -6.059 -99.200 -91.000 PHE 13 1.000 -32.660 10.122 -3.766 -99.200 -91.000 PHE 24 1.000 -36.904 11.407 -5.383 -99.200 -91.000 PHE 30 1.000 -26.070 10.125 -11.195 -99.200 -91.000 TYR 43 0.840 -16.056 2.571 -8.670 -99.200 -91.000 PHE 45 1.000 -22.010 2.601 -6.418 -99.200 -91.000 PHE 50 1.000 -30.347 16.912 0.615 -99.200 -91.000 TYR 54 0.840 -29.997 13.661 9.336 -99.200 -91.000 PHE 58 1.000 -28.012 2.211 -1.337 -99.200 -91.000 PHE 60 1.000 -20.222 3.975 2.439 -99.200 -91.000 TYR 63 0.840 -22.414 -1.826 -3.833 -99.200 -91.000 TRP 66 1.040 -29.111 -6.254 1.202 -99.200 -91.000 TRP6 66 1.020 -29.756 -8.454 1.905 -99.200 -91.000 HIS 75 0.900 -35.053 2.829 4.280 -99.200 -91.000 HIS 78 0.900 -39.798 12.585 -3.623 -99.200 -91.000 PHE 86 1.000 -24.444 24.749 4.056 -99.200 -91.000 TYR 91 0.840 -27.507 10.665 8.836 -99.200 -91.000 PHE 97 1.000 -18.384 9.291 3.362 -99.200 -91.000 TYR 134 0.840 -19.039 16.107 -9.258 -99.200 -91.000 HIS 141 0.900 -35.749 25.902 -6.557 -99.200 -91.000 PHE 142 1.000 -29.071 24.897 -7.012 -99.200 -91.000 HIS 152 0.900 -19.817 28.460 -7.665 -99.200 -91.000 PHE 154 1.000 -24.555 24.710 -0.620 -99.200 -91.000 PHE 162 1.000 -14.133 18.129 -6.735 -99.200 -91.000 PHE 169 1.000 -35.187 17.677 -12.368 -99.200 -91.000 PHE 176 1.000 -23.790 6.476 -16.719 -99.200 -91.000 TYR 184 0.840 -10.509 5.124 -17.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgqA4 MET 124 HA 0.05 -0.02 0.14 -0.75 4.52 3.94 1dgqA4 MET 124 HB2 0.17 -0.05 0.03 -0.04 2.15 2.26 1dgqA4 MET 124 HB3 0.20 0.02 0.01 -0.04 2.03 2.22 1dgqA4 MET 124 HG2 -0.03 0.00 -0.05 -0.04 2.63 2.51 1dgqA4 MET 124 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.52 1dgqA4 MET 124 HE3 -0.10 -0.00 -0.02 -0.04 2.10 1.93 1dgqA4 ALA 125 H 0.11 0.11 -0.02 -0.55 8.40 8.05 1dgqA4 ALA 125 HA 0.02 0.09 0.48 -0.75 4.34 4.17 1dgqA4 ALA 125 HB3 0.02 -0.00 0.14 -0.04 1.41 1.52 1dgqA4 SER 126 H 0.01 0.59 0.09 -0.55 8.46 8.61 1dgqA4 SER 126 HA -0.01 0.07 0.43 -0.75 4.49 4.22 1dgqA4 SER 126 HB2 -0.02 0.11 0.20 -0.04 3.95 4.20 1dgqA4 SER 126 HB3 -0.00 0.14 0.06 -0.04 3.93 4.09 1dgqA4 LYS 127 H -0.03 0.55 0.36 -0.55 8.42 8.73 1dgqA4 LYS 127 HA -0.04 0.09 0.77 -0.75 4.32 4.39 1dgqA4 LYS 127 HB2 -0.07 0.03 0.10 -0.04 1.87 1.89 1dgqA4 LYS 127 HB3 -0.07 0.08 0.20 -0.04 1.79 1.96 1dgqA4 LYS 127 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 1dgqA4 LYS 127 HG3 -0.04 -0.03 -0.17 -0.04 1.46 1.17 1dgqA4 LYS 127 HD2 -0.06 -0.06 -0.06 -0.04 1.69 1.47 1dgqA4 LYS 127 HD3 -0.06 -0.07 -0.08 -0.04 1.68 1.43 1dgqA4 LYS 127 HE2 -0.08 0.11 -0.53 -0.04 2.99 2.45 1dgqA4 LYS 127 HE3 -0.06 -0.08 -0.08 -0.04 2.99 2.73 1dgqA4 GLY 128 H -0.05 0.24 -0.17 -0.55 8.43 7.91 1dgqA4 GLY 128 HA2 -0.06 0.11 0.35 -0.51 4.01 3.90 1dgqA4 GLY 128 HA3 -0.07 0.03 0.42 -0.51 4.01 3.88 1dgqA4 ASN 129 H -0.12 0.66 0.02 -0.55 8.53 8.55 1dgqA4 ASN 129 HA -0.29 0.14 0.65 -0.75 4.76 4.50 1dgqA4 ASN 129 HB2 -0.13 -0.01 0.12 -0.04 2.88 2.82 1dgqA4 ASN 129 HB3 -0.13 0.21 0.06 -0.04 2.79 2.89 1dgqA4 ASN 129 HD21 -0.10 0.01 -0.21 -0.04 7.03 6.69 1dgqA4 ASN 129 HD22 -0.12 -0.07 -0.13 -0.04 7.74 7.39 1dgqA4 VAL 130 H -0.41 0.74 0.37 -0.55 8.24 8.39 1dgqA4 VAL 130 HA -0.17 0.05 0.90 -0.75 4.13 4.15 1dgqA4 VAL 130 HB -0.64 0.01 0.15 -0.04 2.12 1.59 1dgqA4 VAL 130 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 1dgqA4 VAL 130 HG23 -0.15 0.07 -0.31 -0.04 0.95 0.52 1dgqA4 ASP 131 H -0.11 0.79 0.13 -0.55 8.40 8.67 1dgqA4 ASP 131 HA -0.24 0.18 0.87 -0.75 4.63 4.68 1dgqA4 ASP 131 HB2 -0.00 0.09 0.05 -0.04 2.71 2.81 1dgqA4 ASP 131 HB3 -0.33 -0.05 -0.02 -0.04 2.70 2.25 1dgqA4 LEU 132 H -0.13 0.67 0.09 -0.55 8.37 8.46 1dgqA4 LEU 132 HA -0.01 0.22 0.82 -0.75 4.35 4.63 1dgqA4 LEU 132 HB2 -0.16 0.02 -0.12 -0.04 1.64 1.35 1dgqA4 LEU 132 HB3 -0.30 -0.05 0.03 -0.04 1.64 1.28 1dgqA4 LEU 132 HG -0.04 0.01 -0.11 -0.04 1.64 1.46 1dgqA4 LEU 132 HD13 0.11 -0.00 -0.11 -0.04 0.93 0.89 1dgqA4 LEU 132 HD23 -0.71 -0.01 -0.38 -0.04 0.89 -0.26 1dgqA4 VAL 133 H 0.03 0.84 0.31 -0.55 8.24 8.87 1dgqA4 VAL 133 HA -0.24 0.12 0.75 -0.75 4.13 4.00 1dgqA4 VAL 133 HB -0.01 0.01 0.17 -0.04 2.12 2.25 1dgqA4 VAL 133 HG13 -0.14 -0.04 -0.31 -0.04 0.97 0.44 1dgqA4 VAL 133 HG23 -0.67 0.02 -0.20 -0.04 0.95 0.07 1dgqA4 PHE 134 H -0.04 0.77 0.28 -0.55 8.34 8.79 1dgqA4 PHE 134 HA 0.14 0.19 0.79 -0.75 4.62 4.99 1dgqA4 PHE 134 HB2 -0.10 -0.07 0.33 -0.04 3.15 3.27 1dgqA4 PHE 134 HB3 0.01 -0.04 0.07 -0.04 3.06 3.05 1dgqA4 PHE 134 HD2 0.10 0.03 -0.02 -0.04 7.28 7.35 1dgqA4 PHE 134 HE2 -0.14 0.01 -0.08 -0.04 7.38 7.13 1dgqA4 PHE 134 HZ -0.30 0.03 -0.03 -0.04 7.32 6.98 1dgqA4 LEU 135 H 0.29 0.76 0.12 -0.55 8.37 8.99 1dgqA4 LEU 135 HA 0.30 0.20 0.80 -0.75 4.35 4.90 1dgqA4 LEU 135 HB2 0.10 -0.00 -0.12 -0.04 1.64 1.58 1dgqA4 LEU 135 HB3 0.15 0.03 -0.01 -0.04 1.64 1.76 1dgqA4 LEU 135 HG -0.19 -0.09 -0.12 -0.04 1.64 1.20 1dgqA4 LEU 135 HD13 0.05 0.03 -0.20 -0.04 0.93 0.77 1dgqA4 LEU 135 HD23 -0.19 0.00 -0.20 -0.04 0.89 0.45 1dgqA4 PHE 136 H 0.67 0.60 0.19 -0.55 8.34 9.25 1dgqA4 PHE 136 HA 0.33 0.07 0.94 -0.75 4.62 5.21 1dgqA4 PHE 136 HB2 0.18 -0.02 0.08 -0.04 3.15 3.35 1dgqA4 PHE 136 HB3 0.17 0.00 -0.06 -0.04 3.06 3.13 1dgqA4 PHE 136 HD2 0.05 0.08 -0.04 -0.04 7.28 7.33 1dgqA4 PHE 136 HE2 -0.71 -0.01 -0.06 -0.04 7.38 6.56 1dgqA4 PHE 136 HZ -0.27 0.03 -0.05 -0.04 7.32 6.99 1dgqA4 ASP 137 H 0.27 0.69 0.45 -0.55 8.40 9.26 1dgqA4 ASP 137 HA -1.12 0.17 0.74 -0.75 4.63 3.67 1dgqA4 ASP 137 HB2 -0.29 0.06 0.27 -0.04 2.71 2.70 1dgqA4 ASP 137 HB3 -0.02 -0.09 0.29 -0.04 2.70 2.85 1dgqA4 GLY 138 H -0.45 0.72 0.36 -0.55 8.43 8.51 1dgqA4 GLY 138 HA2 -0.39 0.15 0.65 -0.51 4.01 3.91 1dgqA4 GLY 138 HA3 -0.31 -0.01 0.42 -0.51 4.01 3.60 1dgqA4 SER 139 H -0.19 0.06 0.02 -0.55 8.46 7.80 1dgqA4 SER 139 HA -0.18 0.02 0.71 -0.75 4.49 4.29 1dgqA4 SER 139 HB2 -0.12 0.16 0.17 -0.04 3.95 4.12 1dgqA4 SER 139 HB3 -0.17 0.09 0.06 -0.04 3.93 3.86 1dgqA4 MET 140 H -0.15 0.61 0.06 -0.55 8.47 8.45 1dgqA4 MET 140 HA -0.25 0.12 0.31 -0.75 4.52 3.95 1dgqA4 MET 140 HB2 -0.10 0.00 -0.02 -0.04 2.15 1.99 1dgqA4 MET 140 HB3 -0.13 0.28 0.08 -0.04 2.03 2.21 1dgqA4 MET 140 HG2 -0.07 0.01 -0.01 -0.04 2.63 2.52 1dgqA4 MET 140 HG3 -0.09 0.08 -0.04 -0.04 2.56 2.47 1dgqA4 MET 140 HE3 -0.01 0.03 -0.17 -0.04 2.10 1.91 1dgqA4 SER 141 H -0.09 0.00 -0.42 -0.55 8.46 7.41 1dgqA4 SER 141 HA 0.01 0.06 0.34 -0.75 4.49 4.15 1dgqA4 SER 141 HB2 -0.03 -0.06 -0.12 -0.04 3.95 3.70 1dgqA4 SER 141 HB3 0.02 0.04 0.00 -0.04 3.93 3.95 1dgqA4 LEU 142 H -0.10 0.50 -0.35 -0.55 8.37 7.88 1dgqA4 LEU 142 HA -0.03 -0.07 0.47 -0.75 4.35 3.97 1dgqA4 LEU 142 HB2 -0.14 0.14 0.09 -0.04 1.64 1.69 1dgqA4 LEU 142 HB3 -0.09 -0.02 -0.06 -0.04 1.64 1.43 1dgqA4 LEU 142 HG 0.11 -0.11 -0.11 -0.04 1.64 1.49 1dgqA4 LEU 142 HD13 0.07 -0.06 -0.05 -0.04 0.93 0.84 1dgqA4 LEU 142 HD23 0.24 -0.02 -0.09 -0.04 0.89 0.98 1dgqA4 GLN 143 H -0.10 0.08 0.27 -0.55 8.47 8.18 1dgqA4 GLN 143 HA -0.06 0.29 0.71 -0.75 4.36 4.54 1dgqA4 GLN 143 HB2 -0.07 -0.16 0.15 -0.04 2.15 2.03 1dgqA4 GLN 143 HB3 -0.04 0.04 0.15 -0.04 2.02 2.13 1dgqA4 GLN 143 HG2 -0.03 0.05 0.14 -0.04 2.40 2.52 1dgqA4 GLN 143 HG3 -0.02 -0.00 0.07 -0.04 2.39 2.39 1dgqA4 GLN 143 HE21 -0.03 0.38 -0.22 -0.04 6.97 7.05 1dgqA4 GLN 143 HE22 -0.07 0.40 -0.15 -0.04 7.69 7.82 1dgqA4 PRO 144 HA 0.18 0.11 0.23 -0.51 4.44 4.44 1dgqA4 PRO 144 HB2 0.06 0.06 0.01 -0.04 2.28 2.37 1dgqA4 PRO 144 HB3 0.09 0.11 0.11 -0.04 2.02 2.30 1dgqA4 PRO 144 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 1dgqA4 PRO 144 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 1dgqA4 PRO 144 HD2 -0.02 0.10 0.25 -0.04 3.68 3.97 1dgqA4 PRO 144 HD3 -0.02 0.26 0.23 -0.04 3.65 4.08 1dgqA4 ASP 145 H -0.00 0.17 -0.16 -0.55 8.40 7.86 1dgqA4 ASP 145 HA 0.01 0.12 0.40 -0.75 4.63 4.40 1dgqA4 ASP 145 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 1dgqA4 ASP 145 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.64 1dgqA4 GLU 146 H -0.11 0.28 -0.27 -0.55 8.60 7.95 1dgqA4 GLU 146 HA -0.34 0.04 0.48 -0.75 4.29 3.72 1dgqA4 GLU 146 HB2 -0.45 0.09 0.19 -0.04 2.09 1.88 1dgqA4 GLU 146 HB3 -1.97 -0.04 0.07 -0.04 1.99 0.01 1dgqA4 GLU 146 HG2 -0.51 -0.01 0.06 -0.04 2.34 1.84 1dgqA4 GLU 146 HG3 -0.24 -0.03 0.09 -0.04 2.34 2.11 1dgqA4 PHE 147 H 0.05 0.63 -0.09 -0.55 8.34 8.37 1dgqA4 PHE 147 HA 0.01 -0.01 0.33 -0.75 4.62 4.20 1dgqA4 PHE 147 HB2 0.01 0.02 -0.11 -0.04 3.15 3.03 1dgqA4 PHE 147 HB3 -0.03 0.12 0.03 -0.04 3.06 3.14 1dgqA4 PHE 147 HD2 -0.11 -0.01 -0.00 -0.04 7.28 7.11 1dgqA4 PHE 147 HE2 -0.63 0.14 -0.02 -0.04 7.38 6.83 1dgqA4 PHE 147 HZ -0.92 -0.02 -0.04 -0.04 7.32 6.30 1dgqA4 GLN 148 H 0.09 0.63 -0.24 -0.55 8.47 8.41 1dgqA4 GLN 148 HA -0.06 0.02 0.43 -0.75 4.36 4.00 1dgqA4 GLN 148 HB2 0.02 0.09 0.15 -0.04 2.15 2.37 1dgqA4 GLN 148 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.93 1dgqA4 GLN 148 HG2 0.04 -0.00 0.01 -0.04 2.40 2.40 1dgqA4 GLN 148 HG3 0.02 -0.02 -0.03 -0.04 2.39 2.32 1dgqA4 GLN 148 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1dgqA4 GLN 148 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1dgqA4 LYS 149 H 0.02 0.40 -0.34 -0.55 8.42 7.94 1dgqA4 LYS 149 HA 0.03 0.06 0.66 -0.75 4.32 4.31 1dgqA4 LYS 149 HB2 0.11 0.09 0.17 -0.04 1.87 2.20 1dgqA4 LYS 149 HB3 0.12 -0.02 0.04 -0.04 1.79 1.89 1dgqA4 LYS 149 HG2 0.04 -0.00 0.01 -0.04 1.46 1.47 1dgqA4 LYS 149 HG3 0.02 0.16 0.06 -0.04 1.46 1.66 1dgqA4 LYS 149 HD2 0.11 -0.00 -0.15 -0.04 1.69 1.61 1dgqA4 LYS 149 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 1dgqA4 LYS 149 HE2 0.09 -0.04 -0.00 -0.04 2.99 2.99 1dgqA4 LYS 149 HE3 0.11 -0.11 -0.10 -0.04 2.99 2.85 1dgqA4 ILE 150 H 0.11 0.41 -0.09 -0.55 8.25 8.13 1dgqA4 ILE 150 HA 0.23 -0.00 0.46 -0.75 4.18 4.11 1dgqA4 ILE 150 HB 0.15 0.18 0.21 -0.04 1.89 2.38 1dgqA4 ILE 150 HG12 0.34 0.10 0.01 -0.04 1.49 1.90 1dgqA4 ILE 150 HG13 0.44 -0.03 -0.03 -0.04 1.21 1.55 1dgqA4 ILE 150 HG23 0.35 -0.00 -0.04 -0.04 0.93 1.20 1dgqA4 ILE 150 HD13 0.40 -0.03 -0.05 -0.04 0.88 1.16 1dgqA4 LEU 151 H -0.15 0.68 -0.06 -0.55 8.37 8.29 1dgqA4 LEU 151 HA -0.41 0.00 0.40 -0.75 4.35 3.59 1dgqA4 LEU 151 HB2 -0.17 0.11 0.14 -0.04 1.64 1.68 1dgqA4 LEU 151 HB3 -0.22 -0.02 -0.03 -0.04 1.64 1.32 1dgqA4 LEU 151 HG -0.51 0.09 -0.00 -0.04 1.64 1.18 1dgqA4 LEU 151 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.65 1dgqA4 LEU 151 HD23 -0.43 -0.01 -0.02 -0.04 0.89 0.39 1dgqA4 ASP 152 H -0.09 0.60 -0.19 -0.55 8.40 8.17 1dgqA4 ASP 152 HA -0.14 -0.02 0.34 -0.75 4.63 4.06 1dgqA4 ASP 152 HB2 -0.05 0.09 0.17 -0.04 2.71 2.87 1dgqA4 ASP 152 HB3 -0.01 0.07 0.20 -0.04 2.70 2.91 1dgqA4 PHE 153 H 0.04 0.61 -0.26 -0.55 8.34 8.18 1dgqA4 PHE 153 HA -0.08 0.00 0.40 -0.75 4.62 4.19 1dgqA4 PHE 153 HB2 0.02 -0.07 0.08 -0.04 3.15 3.15 1dgqA4 PHE 153 HB3 -0.04 0.19 0.21 -0.04 3.06 3.37 1dgqA4 PHE 153 HD2 0.09 0.02 0.02 -0.04 7.28 7.36 1dgqA4 PHE 153 HE2 0.15 0.01 -0.10 -0.04 7.38 7.39 1dgqA4 PHE 153 HZ 0.24 0.03 -0.12 -0.04 7.32 7.43 1dgqA4 MET 154 H -0.52 0.49 -0.08 -0.55 8.47 7.80 1dgqA4 MET 154 HA -1.52 0.01 0.35 -0.75 4.52 2.61 1dgqA4 MET 154 HB2 -0.69 0.10 0.19 -0.04 2.15 1.71 1dgqA4 MET 154 HB3 -1.26 -0.02 0.01 -0.04 2.03 0.72 1dgqA4 MET 154 HG2 -1.33 -0.04 0.01 -0.04 2.63 1.24 1dgqA4 MET 154 HG3 -0.55 0.03 0.07 -0.04 2.56 2.07 1dgqA4 MET 154 HE3 -1.07 0.00 -0.03 -0.04 2.10 0.96 1dgqA4 LYS 155 H -0.43 0.74 -0.06 -0.55 8.42 8.12 1dgqA4 LYS 155 HA -0.27 -0.06 0.34 -0.75 4.32 3.58 1dgqA4 LYS 155 HB2 -0.23 -0.01 0.02 -0.04 1.87 1.61 1dgqA4 LYS 155 HB3 -0.22 0.12 0.12 -0.04 1.79 1.77 1dgqA4 LYS 155 HG2 -0.15 -0.09 -0.01 -0.04 1.46 1.17 1dgqA4 LYS 155 HG3 -0.14 -0.04 -0.06 -0.04 1.46 1.19 1dgqA4 LYS 155 HD2 -0.15 0.00 -0.41 -0.04 1.69 1.09 1dgqA4 LYS 155 HD3 -0.11 -0.04 -0.07 -0.04 1.68 1.42 1dgqA4 LYS 155 HE2 -0.18 0.21 -0.00 -0.04 2.99 2.98 1dgqA4 LYS 155 HE3 -0.13 -0.03 -0.06 -0.04 2.99 2.73 1dgqA4 ASP 156 H -0.31 0.67 -0.22 -0.55 8.40 7.99 1dgqA4 ASP 156 HA -0.22 -0.04 0.42 -0.75 4.63 4.04 1dgqA4 ASP 156 HB2 -0.36 0.14 0.22 -0.04 2.71 2.67 1dgqA4 ASP 156 HB3 -0.81 -0.06 0.01 -0.04 2.70 1.80 1dgqA4 VAL 157 H -0.25 0.57 -0.03 -0.55 8.24 7.98 1dgqA4 VAL 157 HA 0.21 -0.02 0.35 -0.75 4.13 3.92 1dgqA4 VAL 157 HB -0.10 0.09 0.14 -0.04 2.12 2.22 1dgqA4 VAL 157 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.04 1dgqA4 VAL 157 HG23 0.08 0.02 0.02 -0.04 0.95 1.03 1dgqA4 MET 158 H -0.38 0.59 -0.18 -0.55 8.47 7.95 1dgqA4 MET 158 HA -0.87 0.05 0.26 -0.75 4.52 3.20 1dgqA4 MET 158 HB2 -0.28 0.04 0.11 -0.04 2.15 1.97 1dgqA4 MET 158 HB3 -0.24 -0.03 -0.06 -0.04 2.03 1.67 1dgqA4 MET 158 HG2 -1.30 -0.01 -0.06 -0.04 2.63 1.22 1dgqA4 MET 158 HG3 -0.53 0.17 -0.04 -0.04 2.56 2.11 1dgqA4 MET 158 HE3 -0.08 -0.00 -0.16 -0.04 2.10 1.82 1dgqA4 LYS 159 H -0.14 0.69 -0.01 -0.55 8.42 8.41 1dgqA4 LYS 159 HA 0.00 0.01 0.43 -0.75 4.32 4.01 1dgqA4 LYS 159 HB2 -0.08 0.08 0.21 -0.04 1.87 2.04 1dgqA4 LYS 159 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.70 1dgqA4 LYS 159 HG2 -0.10 0.11 0.09 -0.04 1.46 1.51 1dgqA4 LYS 159 HG3 -0.08 -0.08 0.01 -0.04 1.46 1.26 1dgqA4 LYS 159 HD2 -0.02 0.02 0.06 -0.04 1.69 1.71 1dgqA4 LYS 159 HD3 -0.02 0.05 0.07 -0.04 1.68 1.73 1dgqA4 LYS 159 HE2 -0.06 -0.11 0.05 -0.04 2.99 2.82 1dgqA4 LYS 159 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.90 1dgqA4 LYS 160 H 0.00 0.64 -0.07 -0.55 8.42 8.43 1dgqA4 LYS 160 HA 0.05 -0.03 0.38 -0.75 4.32 3.96 1dgqA4 LYS 160 HB2 0.15 0.11 0.12 -0.04 1.87 2.21 1dgqA4 LYS 160 HB3 0.10 -0.04 -0.01 -0.04 1.79 1.79 1dgqA4 LYS 160 HG2 0.29 -0.06 -0.00 -0.04 1.46 1.64 1dgqA4 LYS 160 HG3 0.09 -0.04 0.04 -0.04 1.46 1.52 1dgqA4 LYS 160 HD2 -0.01 0.00 0.09 -0.04 1.69 1.73 1dgqA4 LYS 160 HD3 0.10 -0.02 -0.10 -0.04 1.68 1.62 1dgqA4 LYS 160 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.94 1dgqA4 LYS 160 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1dgqA4 LEU 161 H 0.07 0.59 -0.22 -0.55 8.37 8.26 1dgqA4 LEU 161 HA 0.09 0.09 0.65 -0.75 4.35 4.42 1dgqA4 LEU 161 HB2 0.27 0.10 0.14 -0.04 1.64 2.12 1dgqA4 LEU 161 HB3 -0.13 -0.09 0.18 -0.04 1.64 1.56 1dgqA4 LEU 161 HG -0.05 -0.00 -0.05 -0.04 1.64 1.50 1dgqA4 LEU 161 HD13 -0.67 -0.03 -0.03 -0.04 0.93 0.16 1dgqA4 LEU 161 HD23 -0.21 0.02 -0.14 -0.04 0.89 0.52 1dgqA4 SER 162 H 0.14 0.38 -0.39 -0.55 8.46 8.05 1dgqA4 SER 162 HA 0.43 0.03 0.54 -0.75 4.49 4.73 1dgqA4 SER 162 HB2 0.11 -0.01 0.26 -0.04 3.95 4.27 1dgqA4 SER 162 HB3 0.15 -0.06 0.21 -0.04 3.93 4.18 1dgqA4 ASN 163 H 0.43 0.68 0.37 -0.55 8.53 9.46 1dgqA4 ASN 163 HA 0.14 0.09 0.44 -0.75 4.76 4.68 1dgqA4 ASN 163 HB2 0.10 -0.03 0.10 -0.04 2.88 3.01 1dgqA4 ASN 163 HB3 0.15 0.07 -0.33 -0.04 2.79 2.64 1dgqA4 ASN 163 HD21 0.07 -0.02 -0.19 -0.04 7.03 6.85 1dgqA4 ASN 163 HD22 0.07 0.04 -0.41 -0.04 7.74 7.39 1dgqA4 THR 164 H 0.08 0.19 0.08 -0.55 8.28 8.08 1dgqA4 THR 164 HA 0.13 0.10 0.43 -0.75 4.39 4.30 1dgqA4 THR 164 HB 0.01 0.01 0.21 -0.04 4.32 4.51 1dgqA4 THR 164 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 1dgqA4 SER 165 H 0.08 0.53 0.03 -0.55 8.46 8.55 1dgqA4 SER 165 HA -0.16 0.04 0.45 -0.75 4.49 4.07 1dgqA4 SER 165 HB2 0.00 0.03 -0.08 -0.04 3.95 3.86 1dgqA4 SER 165 HB3 -0.21 0.04 0.05 -0.04 3.93 3.77 1dgqA4 TYR 166 H 0.06 0.34 0.22 -0.55 8.29 8.35 1dgqA4 TYR 166 HA -0.35 0.24 0.93 -0.75 4.56 4.63 1dgqA4 TYR 166 HB2 -0.17 0.21 0.35 -0.04 3.06 3.41 1dgqA4 TYR 166 HB3 -1.01 -0.07 0.09 -0.04 2.98 1.95 1dgqA4 TYR 166 HD2 -0.07 -0.02 -0.01 -0.04 7.15 7.00 1dgqA4 TYR 166 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.70 1dgqA4 GLN 167 H -0.32 0.79 0.19 -0.55 8.47 8.58 1dgqA4 GLN 167 HA 0.08 0.09 0.76 -0.75 4.36 4.53 1dgqA4 GLN 167 HB2 -0.19 -0.06 0.24 -0.04 2.15 2.10 1dgqA4 GLN 167 HB3 0.24 -0.02 0.07 -0.04 2.02 2.27 1dgqA4 GLN 167 HG2 -0.06 0.03 0.03 -0.04 2.40 2.35 1dgqA4 GLN 167 HG3 0.10 0.01 -0.02 -0.04 2.39 2.43 1dgqA4 GLN 167 HE21 -0.26 -0.08 -0.18 -0.04 6.97 6.41 1dgqA4 GLN 167 HE22 -0.22 -0.04 -0.20 -0.04 7.69 7.19 1dgqA4 PHE 168 H -0.85 0.22 0.17 -0.55 8.34 7.33 1dgqA4 PHE 168 HA -0.11 0.30 0.87 -0.75 4.62 4.92 1dgqA4 PHE 168 HB2 0.01 -0.07 -0.05 -0.04 3.15 3.00 1dgqA4 PHE 168 HB3 0.13 0.00 0.01 -0.04 3.06 3.16 1dgqA4 PHE 168 HD2 -0.96 -0.01 0.01 -0.04 7.28 6.28 1dgqA4 PHE 168 HE2 -0.02 0.11 -0.03 -0.04 7.38 7.39 1dgqA4 PHE 168 HZ -0.00 0.04 -0.10 -0.04 7.32 7.21 1dgqA4 ALA 169 H -0.09 0.73 0.41 -0.55 8.40 8.90 1dgqA4 ALA 169 HA -0.52 0.11 0.29 -0.75 4.34 3.47 1dgqA4 ALA 169 HB3 -1.02 -0.02 -0.03 -0.04 1.41 0.31 1dgqA4 ALA 170 H -0.97 0.72 0.32 -0.55 8.40 7.92 1dgqA4 ALA 170 HA -0.10 0.13 0.79 -0.75 4.34 4.40 1dgqA4 ALA 170 HB3 -0.28 0.02 -0.00 -0.04 1.41 1.11 1dgqA4 VAL 171 H 0.13 0.84 0.27 -0.55 8.24 8.93 1dgqA4 VAL 171 HA 0.13 0.13 0.96 -0.75 4.13 4.60 1dgqA4 VAL 171 HB 0.18 -0.03 0.01 -0.04 2.12 2.24 1dgqA4 VAL 171 HG13 0.29 0.00 -0.29 -0.04 0.97 0.93 1dgqA4 VAL 171 HG23 0.03 0.00 -0.24 -0.04 0.95 0.70 1dgqA4 GLN 172 H 0.20 0.72 0.32 -0.55 8.47 9.17 1dgqA4 GLN 172 HA 0.14 0.26 0.87 -0.75 4.36 4.88 1dgqA4 GLN 172 HB2 0.25 0.02 0.10 -0.04 2.15 2.48 1dgqA4 GLN 172 HB3 0.07 -0.01 0.07 -0.04 2.02 2.11 1dgqA4 GLN 172 HG2 -0.22 -0.01 0.00 -0.04 2.40 2.14 1dgqA4 GLN 172 HG3 -0.48 0.02 -0.01 -0.04 2.39 1.87 1dgqA4 GLN 172 HE21 0.08 0.01 -0.07 -0.04 6.97 6.95 1dgqA4 GLN 172 HE22 0.06 0.59 -0.24 -0.04 7.69 8.06 1dgqA4 PHE 173 H 0.00 0.65 0.31 -0.55 8.34 8.75 1dgqA4 PHE 173 HA 0.01 0.27 0.67 -0.75 4.62 4.82 1dgqA4 PHE 173 HB2 0.10 -0.01 -0.08 -0.04 3.15 3.12 1dgqA4 PHE 173 HB3 0.13 0.04 -0.28 -0.04 3.06 2.91 1dgqA4 PHE 173 HD2 0.11 0.09 -0.49 -0.04 7.28 6.95 1dgqA4 PHE 173 HE2 0.13 -0.01 -0.30 -0.04 7.38 7.17 1dgqA4 PHE 173 HZ 0.14 0.00 -0.11 -0.04 7.32 7.31 1dgqA4 SER 174 H 0.06 0.74 -0.04 -0.55 8.46 8.68 1dgqA4 SER 174 HA -0.27 0.15 0.34 -0.75 4.49 3.97 1dgqA4 SER 174 HB2 -0.17 0.15 -0.15 -0.04 3.95 3.73 1dgqA4 SER 174 HB3 -0.09 0.05 0.06 -0.04 3.93 3.90 1dgqA4 THR 175 H -0.06 0.12 0.06 -0.55 8.28 7.85 1dgqA4 THR 175 HA -0.00 -0.03 0.41 -0.75 4.39 4.01 1dgqA4 THR 175 HB -0.06 0.09 0.10 -0.04 4.32 4.41 1dgqA4 THR 175 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.14 1dgqA4 SER 176 H -0.08 0.06 -0.21 -0.55 8.46 7.69 1dgqA4 SER 176 HA -0.30 0.17 0.73 -0.75 4.49 4.33 1dgqA4 SER 176 HB2 -0.42 0.16 0.06 -0.04 3.95 3.70 1dgqA4 SER 176 HB3 -0.23 0.03 -0.05 -0.04 3.93 3.64 1dgqA4 TYR 177 H -1.22 0.17 0.12 -0.55 8.29 6.81 1dgqA4 TYR 177 HA 0.08 0.17 0.83 -0.75 4.56 4.89 1dgqA4 TYR 177 HB2 -0.19 0.05 -0.02 -0.04 3.06 2.86 1dgqA4 TYR 177 HB3 -0.01 -0.05 0.03 -0.04 2.98 2.91 1dgqA4 TYR 177 HD2 -0.60 -0.02 -0.21 -0.04 7.15 6.29 1dgqA4 TYR 177 HE2 -0.23 0.02 -0.04 -0.04 6.85 6.56 1dgqA4 LYS 178 H 0.15 0.66 0.18 -0.55 8.42 8.86 1dgqA4 LYS 178 HA 0.03 0.09 0.63 -0.75 4.32 4.31 1dgqA4 LYS 178 HB2 -0.04 0.02 -0.23 -0.04 1.87 1.58 1dgqA4 LYS 178 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1dgqA4 LYS 178 HG2 -0.15 0.05 -0.37 -0.04 1.46 0.95 1dgqA4 LYS 178 HG3 -0.06 0.02 -0.03 -0.04 1.46 1.34 1dgqA4 LYS 178 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 1dgqA4 LYS 178 HD3 -0.07 -0.08 -0.01 -0.04 1.68 1.48 1dgqA4 LYS 178 HE2 -0.12 -0.04 0.10 -0.04 2.99 2.89 1dgqA4 LYS 178 HE3 -0.67 0.15 0.04 -0.04 2.99 2.46 1dgqA4 THR 179 H 0.19 0.14 0.05 -0.55 8.28 8.11 1dgqA4 THR 179 HA 0.11 0.05 0.67 -0.75 4.39 4.47 1dgqA4 THR 179 HB 0.20 0.03 0.09 -0.04 4.32 4.60 1dgqA4 THR 179 HG23 0.06 0.03 -0.27 -0.04 1.22 0.99 1dgqA4 GLU 180 H 0.04 0.52 0.51 -0.55 8.60 9.13 1dgqA4 GLU 180 HA 0.06 0.09 0.57 -0.75 4.29 4.26 1dgqA4 GLU 180 HB2 0.05 -0.01 0.14 -0.04 2.09 2.23 1dgqA4 GLU 180 HB3 0.33 0.07 -0.01 -0.04 1.99 2.34 1dgqA4 GLU 180 HG2 0.19 -0.00 -0.10 -0.04 2.34 2.38 1dgqA4 GLU 180 HG3 0.16 -0.05 0.03 -0.04 2.34 2.45 1dgqA4 PHE 181 H -0.12 0.40 0.27 -0.55 8.34 8.33 1dgqA4 PHE 181 HA 0.15 0.10 0.56 -0.75 4.62 4.67 1dgqA4 PHE 181 HB2 0.18 -0.05 0.08 -0.04 3.15 3.32 1dgqA4 PHE 181 HB3 0.15 0.27 -0.17 -0.04 3.06 3.27 1dgqA4 PHE 181 HD2 0.13 0.18 -0.29 -0.04 7.28 7.26 1dgqA4 PHE 181 HE2 0.12 0.05 -0.40 -0.04 7.38 7.11 1dgqA4 PHE 181 HZ 0.17 0.03 -0.28 -0.04 7.32 7.20 1dgqA4 ASP 182 H 0.25 0.12 0.19 -0.55 8.40 8.41 1dgqA4 ASP 182 HA -0.36 0.14 0.84 -0.75 4.63 4.49 1dgqA4 ASP 182 HB2 0.07 -0.05 0.14 -0.04 2.71 2.83 1dgqA4 ASP 182 HB3 -0.05 0.14 0.22 -0.04 2.70 2.97 1dgqA4 PHE 183 H -0.58 0.17 0.09 -0.55 8.34 7.47 1dgqA4 PHE 183 HA 0.19 0.28 0.30 -0.75 4.62 4.64 1dgqA4 PHE 183 HB2 0.02 0.03 0.03 -0.04 3.15 3.19 1dgqA4 PHE 183 HB3 0.04 0.10 -0.04 -0.04 3.06 3.12 1dgqA4 PHE 183 HD2 -0.06 0.01 -0.44 -0.04 7.28 6.75 1dgqA4 PHE 183 HE2 -0.29 0.07 -0.34 -0.04 7.38 6.77 1dgqA4 PHE 183 HZ -0.91 0.03 -0.28 -0.04 7.32 6.12 1dgqA4 SER 184 H 0.22 0.75 0.16 -0.55 8.46 9.04 1dgqA4 SER 184 HA 0.06 0.06 0.40 -0.75 4.49 4.25 1dgqA4 SER 184 HB2 0.02 -0.00 -0.05 -0.04 3.95 3.89 1dgqA4 SER 184 HB3 0.07 0.06 -0.11 -0.04 3.93 3.90 1dgqA4 ASP 185 H 0.17 0.06 -0.27 -0.55 8.40 7.81 1dgqA4 ASP 185 HA 0.08 0.03 0.45 -0.75 4.63 4.45 1dgqA4 ASP 185 HB2 0.42 0.11 0.21 -0.04 2.71 3.41 1dgqA4 ASP 185 HB3 0.45 0.04 0.06 -0.04 2.70 3.21 1dgqA4 TYR 186 H 0.41 0.64 -0.04 -0.55 8.29 8.74 1dgqA4 TYR 186 HA 0.10 -0.10 0.38 -0.75 4.56 4.18 1dgqA4 TYR 186 HB2 0.40 -0.07 0.02 -0.04 3.06 3.37 1dgqA4 TYR 186 HB3 0.31 0.24 0.25 -0.04 2.98 3.74 1dgqA4 TYR 186 HD2 0.18 -0.04 0.01 -0.04 7.15 7.25 1dgqA4 TYR 186 HE2 0.18 0.01 -0.05 -0.04 6.85 6.95 1dgqA4 VAL 187 H 0.10 0.69 -0.07 -0.55 8.24 8.40 1dgqA4 VAL 187 HA -0.37 -0.00 0.34 -0.75 4.13 3.34 1dgqA4 VAL 187 HB -0.01 0.05 0.18 -0.04 2.12 2.30 1dgqA4 VAL 187 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.74 1dgqA4 VAL 187 HG23 0.13 -0.01 0.01 -0.04 0.95 1.04 1dgqA4 LYS 188 H -0.25 0.56 -0.18 -0.55 8.42 8.00 1dgqA4 LYS 188 HA -0.40 0.01 0.46 -0.75 4.32 3.63 1dgqA4 LYS 188 HB2 -0.48 0.00 0.10 -0.04 1.87 1.45 1dgqA4 LYS 188 HB3 -1.05 0.01 0.21 -0.04 1.79 0.92 1dgqA4 LYS 188 HG2 -2.31 -0.00 -0.17 -0.04 1.46 -1.07 1dgqA4 LYS 188 HG3 -0.78 -0.02 0.02 -0.04 1.46 0.64 1dgqA4 LYS 188 HD2 -0.90 -0.03 -0.02 -0.04 1.69 0.70 1dgqA4 LYS 188 HD3 -0.97 -0.03 -0.02 -0.04 1.68 0.61 1dgqA4 LYS 188 HE2 -0.31 -0.00 -0.01 -0.04 2.99 2.62 1dgqA4 LYS 188 HE3 -0.28 0.02 -0.04 -0.04 2.99 2.65 1dgqA4 TRP 189 H -0.38 0.64 0.11 -0.55 7.97 7.79 1dgqA4 TRP 189 HA -0.06 0.09 0.49 -0.75 4.62 4.38 1dgqA4 TRP 189 HB2 -0.09 -0.00 0.06 -0.04 3.23 3.16 1dgqA4 TRP 189 HB3 -0.07 -0.09 0.04 -0.04 3.23 3.08 1dgqA4 TRP 189 HD1 -0.02 -0.04 -0.01 -0.04 7.22 7.11 1dgqA4 TRP 189 HE1 0.01 -0.05 0.02 -0.04 10.20 10.14 1dgqA4 TRP 189 HE3 -0.03 0.04 -0.02 -0.04 7.59 7.53 1dgqA4 TRP 189 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 1dgqA4 TRP 189 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.04 1dgqA4 TRP 189 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 1dgqA4 LYS 190 H -0.12 0.64 0.06 -0.55 8.42 8.44 1dgqA4 LYS 190 HA -0.21 0.05 0.27 -0.75 4.32 3.68 1dgqA4 LYS 190 HB2 -0.03 0.09 -0.13 -0.04 1.87 1.76 1dgqA4 LYS 190 HB3 -0.03 -0.05 0.14 -0.04 1.79 1.81 1dgqA4 LYS 190 HG2 -0.23 0.18 -0.30 -0.04 1.46 1.07 1dgqA4 LYS 190 HG3 -0.11 -0.07 -0.09 -0.04 1.46 1.15 1dgqA4 LYS 190 HD2 -0.21 -0.06 -0.12 -0.04 1.69 1.26 1dgqA4 LYS 190 HD3 -1.02 0.12 -0.10 -0.04 1.68 0.63 1dgqA4 LYS 190 HE2 -0.23 0.23 0.04 -0.04 2.99 2.99 1dgqA4 LYS 190 HE3 -0.10 -0.07 -0.06 -0.04 2.99 2.73 1dgqA4 ASP 191 H 0.10 0.04 -0.64 -0.55 8.40 7.35 1dgqA4 ASP 191 HA 0.02 0.25 0.80 -0.75 4.63 4.94 1dgqA4 ASP 191 HB2 0.04 0.22 -0.04 -0.04 2.71 2.89 1dgqA4 ASP 191 HB3 0.02 -0.08 0.09 -0.04 2.70 2.68 1dgqA4 PRO 192 HA -0.17 0.08 0.21 -0.51 4.44 4.06 1dgqA4 PRO 192 HB2 -0.11 -0.02 0.06 -0.04 2.28 2.16 1dgqA4 PRO 192 HB3 -0.16 0.03 0.03 -0.04 2.02 1.88 1dgqA4 PRO 192 HG2 -0.08 0.10 0.04 -0.04 2.03 2.05 1dgqA4 PRO 192 HG3 -0.06 0.08 -0.06 -0.04 2.03 1.95 1dgqA4 PRO 192 HD2 -0.03 0.05 0.20 -0.04 3.68 3.86 1dgqA4 PRO 192 HD3 0.03 0.47 0.10 -0.04 3.65 4.21 1dgqA4 ASP 193 H -0.08 0.19 -0.19 -0.55 8.40 7.77 1dgqA4 ASP 193 HA -0.09 0.07 0.30 -0.75 4.63 4.16 1dgqA4 ASP 193 HB2 -0.07 0.03 0.06 -0.04 2.71 2.69 1dgqA4 ASP 193 HB3 -0.06 0.00 0.05 -0.04 2.70 2.65 1dgqA4 ALA 194 H -0.09 0.11 -0.29 -0.55 8.40 7.58 1dgqA4 ALA 194 HA -0.13 0.04 0.32 -0.75 4.34 3.81 1dgqA4 ALA 194 HB3 -0.18 0.04 0.06 -0.04 1.41 1.29 1dgqA4 LEU 195 H -0.16 0.51 -0.21 -0.55 8.37 7.95 1dgqA4 LEU 195 HA -0.15 0.03 0.33 -0.75 4.35 3.82 1dgqA4 LEU 195 HB2 -0.54 0.09 0.01 -0.04 1.64 1.16 1dgqA4 LEU 195 HB3 -1.70 -0.07 -0.12 -0.04 1.64 -0.28 1dgqA4 LEU 195 HG -0.09 0.02 -0.09 -0.04 1.64 1.44 1dgqA4 LEU 195 HD13 -0.14 -0.03 -0.32 -0.04 0.93 0.41 1dgqA4 LEU 195 HD23 0.04 0.03 -0.27 -0.04 0.89 0.65 1dgqA4 LEU 196 H -0.11 0.58 -0.22 -0.55 8.37 8.07 1dgqA4 LEU 196 HA 0.13 0.01 0.43 -0.75 4.35 4.16 1dgqA4 LEU 196 HB2 -0.07 0.07 0.06 -0.04 1.64 1.66 1dgqA4 LEU 196 HB3 -0.05 -0.09 0.04 -0.04 1.64 1.50 1dgqA4 LEU 196 HG -0.07 0.08 -0.06 -0.04 1.64 1.54 1dgqA4 LEU 196 HD13 -0.18 -0.04 -0.14 -0.04 0.93 0.52 1dgqA4 LEU 196 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 1dgqA4 LYS 197 H -0.02 0.50 -0.19 -0.55 8.42 8.15 1dgqA4 LYS 197 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 1dgqA4 LYS 197 HB2 -0.04 0.22 0.10 -0.04 1.87 2.12 1dgqA4 LYS 197 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.68 1dgqA4 LYS 197 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1dgqA4 LYS 197 HG3 -0.05 0.18 0.01 -0.04 1.46 1.55 1dgqA4 LYS 197 HD2 -0.11 0.09 0.06 -0.04 1.69 1.69 1dgqA4 LYS 197 HD3 -0.07 -0.03 -0.00 -0.04 1.68 1.53 1dgqA4 LYS 197 HE2 -0.08 -0.07 -0.18 -0.04 2.99 2.62 1dgqA4 LYS 197 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.81 1dgqA4 HIS 198 H 0.17 0.27 -0.52 -0.55 8.41 7.79 1dgqA4 HIS 198 HA 0.05 0.04 0.34 -0.75 4.63 4.30 1dgqA4 HIS 198 HB2 0.08 0.01 0.12 -0.04 3.26 3.43 1dgqA4 HIS 198 HB3 0.14 0.03 0.11 -0.04 3.20 3.45 1dgqA4 HIS 198 HD2 0.06 -0.02 0.10 -0.04 6.97 7.07 1dgqA4 HIS 198 HE1 0.09 -0.04 0.06 -0.04 7.75 7.82 1dgqA4 VAL 199 H 0.14 0.61 -0.50 -0.55 8.24 7.94 1dgqA4 VAL 199 HA 0.13 -0.03 0.47 -0.75 4.13 3.94 1dgqA4 VAL 199 HB 0.11 0.11 0.16 -0.04 2.12 2.45 1dgqA4 VAL 199 HG13 0.24 -0.06 -0.12 -0.04 0.97 0.99 1dgqA4 VAL 199 HG23 0.18 -0.02 0.02 -0.04 0.95 1.09 1dgqA4 LYS 200 H 0.04 0.36 0.20 -0.55 8.42 8.46 1dgqA4 LYS 200 HA 0.10 0.11 0.77 -0.75 4.32 4.54 1dgqA4 LYS 200 HB2 0.03 -0.05 0.16 -0.04 1.87 1.96 1dgqA4 LYS 200 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1dgqA4 LYS 200 HG2 0.10 0.23 -0.02 -0.04 1.46 1.73 1dgqA4 LYS 200 HG3 0.09 -0.05 -0.00 -0.04 1.46 1.45 1dgqA4 LYS 200 HD2 0.10 0.11 -0.48 -0.04 1.69 1.38 1dgqA4 LYS 200 HD3 0.12 0.01 -0.11 -0.04 1.68 1.66 1dgqA4 LYS 200 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.94 1dgqA4 LYS 200 HE3 0.06 -0.03 0.01 -0.04 2.99 3.00 1dgqA4 HIS 201 H 0.19 0.22 -0.06 -0.55 8.41 8.22 1dgqA4 HIS 201 HA 0.00 -0.06 0.24 -0.75 4.63 4.07 1dgqA4 HIS 201 HB2 0.12 0.04 0.05 -0.04 3.26 3.44 1dgqA4 HIS 201 HB3 -0.07 0.03 0.07 -0.04 3.20 3.19 1dgqA4 HIS 201 HD2 -0.42 -0.10 0.11 -0.04 6.97 6.51 1dgqA4 HIS 201 HE1 -0.87 0.04 -0.13 -0.04 7.75 6.75 1dgqA4 MET 202 H 0.09 0.07 0.21 -0.55 8.47 8.28 1dgqA4 MET 202 HA -0.05 0.14 0.38 -0.75 4.52 4.24 1dgqA4 MET 202 HB2 -0.07 -0.01 0.12 -0.04 2.15 2.15 1dgqA4 MET 202 HB3 -0.08 -0.17 -0.01 -0.04 2.03 1.73 1dgqA4 MET 202 HG2 -0.05 0.04 -0.01 -0.04 2.63 2.57 1dgqA4 MET 202 HG3 -0.02 0.20 0.02 -0.04 2.56 2.71 1dgqA4 MET 202 HE3 -0.02 0.03 -0.33 -0.04 2.10 1.73 1dgqA4 LEU 203 H -0.22 0.51 0.13 -0.55 8.37 8.24 1dgqA4 LEU 203 HA -0.38 -0.02 -0.13 -0.75 4.35 3.06 1dgqA4 LEU 203 HB2 -0.24 0.22 0.02 -0.04 1.64 1.60 1dgqA4 LEU 203 HB3 -0.28 -0.06 0.15 -0.04 1.64 1.42 1dgqA4 LEU 203 HG -0.93 -0.08 -0.45 -0.04 1.64 0.15 1dgqA4 LEU 203 HD13 -0.27 0.01 -0.07 -0.04 0.93 0.56 1dgqA4 LEU 203 HD23 -0.79 0.01 -0.09 -0.04 0.89 -0.02 1dgqA4 LEU 204 H -0.15 0.09 0.05 -0.55 8.37 7.81 1dgqA4 LEU 204 HA -0.09 0.28 0.83 -0.75 4.35 4.62 1dgqA4 LEU 204 HB2 -0.08 -0.31 0.19 -0.04 1.64 1.40 1dgqA4 LEU 204 HB3 -0.07 0.02 0.21 -0.04 1.64 1.77 1dgqA4 LEU 204 HG -0.10 0.16 -0.52 -0.04 1.64 1.14 1dgqA4 LEU 204 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.81 1dgqA4 LEU 204 HD23 -0.07 0.07 0.01 -0.04 0.89 0.86 1dgqA4 LEU 205 H -0.06 0.07 0.14 -0.55 8.37 7.97 1dgqA4 LEU 205 HA -0.05 0.19 0.48 -0.75 4.35 4.22 1dgqA4 LEU 205 HB2 -0.01 0.01 0.05 -0.04 1.64 1.64 1dgqA4 LEU 205 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.70 1dgqA4 LEU 205 HG -0.03 -0.04 0.07 -0.04 1.64 1.59 1dgqA4 LEU 205 HD13 -0.01 0.04 0.02 -0.04 0.93 0.93 1dgqA4 LEU 205 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 1dgqA4 THR 206 H 0.03 0.19 -0.05 -0.55 8.28 7.91 1dgqA4 THR 206 HA -0.03 0.17 0.62 -0.75 4.39 4.41 1dgqA4 THR 206 HB 0.08 0.11 0.16 -0.04 4.32 4.63 1dgqA4 THR 206 HG23 0.23 -0.01 -0.10 -0.04 1.22 1.31 1dgqA4 ASN 207 H 0.28 0.83 -0.09 -0.55 8.53 9.01 1dgqA4 ASN 207 HA 0.14 -0.03 0.55 -0.75 4.76 4.65 1dgqA4 ASN 207 HB2 0.09 0.05 0.13 -0.04 2.88 3.11 1dgqA4 ASN 207 HB3 0.21 0.10 0.00 -0.04 2.79 3.05 1dgqA4 ASN 207 HD21 0.01 0.62 0.22 -0.04 7.03 7.85 1dgqA4 ASN 207 HD22 0.08 -0.04 0.06 -0.04 7.74 7.80 1dgqA4 THR 208 H 0.26 0.37 -0.21 -0.55 8.28 8.15 1dgqA4 THR 208 HA -0.48 0.14 0.12 -0.75 4.39 3.42 1dgqA4 THR 208 HB -0.06 -0.03 0.07 -0.04 4.32 4.26 1dgqA4 THR 208 HG23 -0.04 0.05 -0.10 -0.04 1.22 1.09 1dgqA4 PHE 209 H 0.31 -0.01 -0.05 -0.55 8.34 8.04 1dgqA4 PHE 209 HA -0.15 0.20 0.32 -0.75 4.62 4.24 1dgqA4 PHE 209 HB2 -0.09 -0.16 0.08 -0.04 3.15 2.95 1dgqA4 PHE 209 HB3 -0.08 0.34 0.01 -0.04 3.06 3.30 1dgqA4 PHE 209 HD2 -0.24 -0.13 -0.30 -0.04 7.28 6.57 1dgqA4 PHE 209 HE2 -0.57 0.07 -0.11 -0.04 7.38 6.73 1dgqA4 PHE 209 HZ 0.08 0.10 -0.09 -0.04 7.32 7.37 1dgqA4 GLY 210 H 0.13 -0.03 -0.26 -0.55 8.43 7.73 1dgqA4 GLY 210 HA2 0.11 0.09 0.40 -0.51 4.01 4.10 1dgqA4 GLY 210 HA3 0.15 0.08 0.26 -0.51 4.01 4.00 1dgqA4 ALA 211 H 0.07 0.49 -0.26 -0.55 8.40 8.15 1dgqA4 ALA 211 HA 0.16 -0.02 0.34 -0.75 4.34 4.07 1dgqA4 ALA 211 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.23 1dgqA4 ILE 212 H -0.09 0.61 -0.12 -0.55 8.25 8.10 1dgqA4 ILE 212 HA -0.03 0.03 0.44 -0.75 4.18 3.87 1dgqA4 ILE 212 HB -0.09 0.06 0.23 -0.04 1.89 2.04 1dgqA4 ILE 212 HG12 -0.07 0.04 -0.03 -0.04 1.49 1.39 1dgqA4 ILE 212 HG13 -0.18 -0.01 0.00 -0.04 1.21 0.99 1dgqA4 ILE 212 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 1dgqA4 ILE 212 HD13 -0.22 -0.02 -0.14 -0.04 0.88 0.46 1dgqA4 ASN 213 H 0.01 0.64 -0.08 -0.55 8.53 8.56 1dgqA4 ASN 213 HA -0.00 -0.01 0.38 -0.75 4.76 4.37 1dgqA4 ASN 213 HB2 0.04 0.09 0.18 -0.04 2.88 3.15 1dgqA4 ASN 213 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.72 1dgqA4 ASN 213 HD21 0.06 0.53 0.17 -0.04 7.03 7.75 1dgqA4 ASN 213 HD22 0.08 0.26 0.01 -0.04 7.74 8.05 1dgqA4 TYR 214 H -0.01 0.64 -0.12 -0.55 8.29 8.25 1dgqA4 TYR 214 HA -0.27 0.00 0.38 -0.75 4.56 3.92 1dgqA4 TYR 214 HB2 -1.18 0.01 0.09 -0.04 3.06 1.94 1dgqA4 TYR 214 HB3 -0.47 0.14 0.18 -0.04 2.98 2.79 1dgqA4 TYR 214 HD2 -0.34 0.03 -0.06 -0.04 7.15 6.74 1dgqA4 TYR 214 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 1dgqA4 VAL 215 H -0.01 0.68 -0.15 -0.55 8.24 8.22 1dgqA4 VAL 215 HA -0.26 -0.10 0.36 -0.75 4.13 3.38 1dgqA4 VAL 215 HB 0.04 0.15 0.17 -0.04 2.12 2.44 1dgqA4 VAL 215 HG13 0.11 -0.00 -0.17 -0.04 0.97 0.87 1dgqA4 VAL 215 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.87 1dgqA4 ALA 216 H 0.03 0.67 -0.15 -0.55 8.40 8.40 1dgqA4 ALA 216 HA 0.12 0.01 0.27 -0.75 4.34 3.99 1dgqA4 ALA 216 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.34 1dgqA4 THR 217 H -0.06 0.46 -0.26 -0.55 8.28 7.87 1dgqA4 THR 217 HA -0.01 0.14 0.52 -0.75 4.39 4.28 1dgqA4 THR 217 HB -0.03 -0.04 -0.03 -0.04 4.32 4.18 1dgqA4 THR 217 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1dgqA4 GLU 218 H -0.24 0.59 0.11 -0.55 8.60 8.52 1dgqA4 GLU 218 HA -0.11 0.09 0.51 -0.75 4.29 4.02 1dgqA4 GLU 218 HB2 -1.00 0.02 0.05 -0.04 2.09 1.12 1dgqA4 GLU 218 HB3 -0.25 -0.05 -0.01 -0.04 1.99 1.64 1dgqA4 GLU 218 HG2 -0.19 0.03 0.08 -0.04 2.34 2.22 1dgqA4 GLU 218 HG3 -0.01 -0.07 0.00 -0.04 2.34 2.23 1dgqA4 VAL 219 H -0.33 0.33 0.10 -0.55 8.24 7.78 1dgqA4 VAL 219 HA -0.19 0.02 0.43 -0.75 4.13 3.64 1dgqA4 VAL 219 HB -0.29 0.12 0.14 -0.04 2.12 2.04 1dgqA4 VAL 219 HG13 -0.48 -0.02 -0.14 -0.04 0.97 0.29 1dgqA4 VAL 219 HG23 -0.41 -0.02 -0.11 -0.04 0.95 0.37 1dgqA4 PHE 220 H 0.11 0.63 -0.10 -0.55 8.34 8.42 1dgqA4 PHE 220 HA 0.20 -0.01 0.41 -0.75 4.62 4.47 1dgqA4 PHE 220 HB2 -0.02 0.26 0.13 -0.04 3.15 3.47 1dgqA4 PHE 220 HB3 -0.02 -0.01 0.09 -0.04 3.06 3.08 1dgqA4 PHE 220 HD2 -0.04 0.02 -0.24 -0.04 7.28 6.97 1dgqA4 PHE 220 HE2 -0.01 0.01 -0.14 -0.04 7.38 7.20 1dgqA4 PHE 220 HZ 0.04 0.15 -0.44 -0.04 7.32 7.03 1dgqA4 ARG 221 H 0.16 0.62 0.04 -0.55 8.46 8.73 1dgqA4 ARG 221 HA 0.06 0.18 0.78 -0.75 4.34 4.60 1dgqA4 ARG 221 HB2 0.04 0.00 0.01 -0.04 1.90 1.92 1dgqA4 ARG 221 HB3 0.03 -0.17 0.03 -0.04 1.80 1.65 1dgqA4 ARG 221 HG2 0.02 0.07 -0.08 -0.04 1.67 1.64 1dgqA4 ARG 221 HG3 0.01 0.06 -0.64 -0.04 1.67 1.06 1dgqA4 ARG 221 HD2 0.00 0.00 0.03 -0.04 3.22 3.22 1dgqA4 ARG 221 HD3 0.01 -0.14 0.02 -0.04 3.22 3.07 1dgqA4 GLU 222 H 0.02 0.26 0.14 -0.55 8.60 8.47 1dgqA4 GLU 222 HA -0.00 0.18 0.31 -0.75 4.29 4.03 1dgqA4 GLU 222 HB2 0.00 -0.04 0.13 -0.04 2.09 2.13 1dgqA4 GLU 222 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1dgqA4 GLU 222 HG2 -0.03 0.25 0.09 -0.04 2.34 2.61 1dgqA4 GLU 222 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 1dgqA4 GLU 223 H 0.02 0.11 -0.14 -0.55 8.60 8.05 1dgqA4 GLU 223 HA 0.02 0.10 0.39 -0.75 4.29 4.04 1dgqA4 GLU 223 HB2 0.03 0.04 0.01 -0.04 2.09 2.13 1dgqA4 GLU 223 HB3 0.02 0.02 0.09 -0.04 1.99 2.07 1dgqA4 GLU 223 HG2 0.02 -0.05 0.03 -0.04 2.34 2.31 1dgqA4 GLU 223 HG3 0.03 0.02 -0.05 -0.04 2.34 2.31 1dgqA4 LEU 224 H 0.07 0.27 -0.41 -0.55 8.37 7.75 1dgqA4 LEU 224 HA 0.08 0.10 0.67 -0.75 4.35 4.44 1dgqA4 LEU 224 HB2 0.13 0.22 0.18 -0.04 1.64 2.13 1dgqA4 LEU 224 HB3 0.07 -0.16 0.21 -0.04 1.64 1.71 1dgqA4 LEU 224 HG 0.04 -0.06 0.00 -0.04 1.64 1.58 1dgqA4 LEU 224 HD13 -0.01 0.03 0.10 -0.04 0.93 1.00 1dgqA4 LEU 224 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1dgqA4 GLY 225 H 0.08 0.46 -0.41 -0.55 8.43 8.01 1dgqA4 GLY 225 HA2 0.04 0.14 0.22 -0.51 4.01 3.90 1dgqA4 GLY 225 HA3 0.15 -0.05 0.54 -0.51 4.01 4.14 1dgqA4 ALA 226 H 0.07 0.45 -0.06 -0.55 8.40 8.31 1dgqA4 ALA 226 HA -0.89 0.08 0.42 -0.75 4.34 3.20 1dgqA4 ALA 226 HB3 0.01 -0.01 -0.21 -0.04 1.41 1.17 1dgqA4 ARG 227 H -0.32 0.28 0.15 -0.55 8.46 8.02 1dgqA4 ARG 227 HA -0.10 0.07 0.34 -0.75 4.34 3.90 1dgqA4 ARG 227 HB2 -0.16 -0.00 0.05 -0.04 1.90 1.74 1dgqA4 ARG 227 HB3 -0.10 -0.04 -0.04 -0.04 1.80 1.58 1dgqA4 ARG 227 HG2 -0.08 -0.02 -0.06 -0.04 1.67 1.47 1dgqA4 ARG 227 HG3 -0.11 0.13 0.04 -0.04 1.67 1.68 1dgqA4 ARG 227 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1dgqA4 ARG 227 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.11 1dgqA4 PRO 228 HA -0.08 0.13 0.22 -0.51 4.44 4.20 1dgqA4 PRO 228 HB2 -0.06 0.04 0.01 -0.04 2.28 2.24 1dgqA4 PRO 228 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1dgqA4 PRO 228 HG2 -0.05 0.01 0.09 -0.04 2.03 2.03 1dgqA4 PRO 228 HG3 -0.04 0.02 0.09 -0.04 2.03 2.05 1dgqA4 PRO 228 HD2 -0.06 0.05 0.20 -0.04 3.68 3.83 1dgqA4 PRO 228 HD3 -0.06 0.20 0.26 -0.04 3.65 4.01 1dgqA4 ASP 229 H -0.08 0.04 -0.24 -0.55 8.40 7.58 1dgqA4 ASP 229 HA -0.07 0.10 0.45 -0.75 4.63 4.36 1dgqA4 ASP 229 HB2 -0.06 0.05 0.13 -0.04 2.71 2.79 1dgqA4 ASP 229 HB3 -0.06 -0.05 0.06 -0.04 2.70 2.61 1dgqA4 ALA 230 H -0.12 0.39 -0.67 -0.55 8.40 7.45 1dgqA4 ALA 230 HA -0.13 0.15 0.40 -0.75 4.34 4.00 1dgqA4 ALA 230 HB3 -0.18 -0.05 -0.22 -0.04 1.41 0.92 1dgqA4 THR 231 H -0.12 0.76 0.17 -0.55 8.28 8.55 1dgqA4 THR 231 HA -0.07 0.04 0.54 -0.75 4.39 4.14 1dgqA4 THR 231 HB -0.05 -0.14 0.19 -0.04 4.32 4.29 1dgqA4 THR 231 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 1dgqA4 LYS 232 H -0.10 0.18 0.18 -0.55 8.42 8.12 1dgqA4 LYS 232 HA -0.00 0.12 0.47 -0.75 4.32 4.15 1dgqA4 LYS 232 HB2 -0.25 -0.01 0.26 -0.04 1.87 1.83 1dgqA4 LYS 232 HB3 -0.68 -0.05 0.13 -0.04 1.79 1.15 1dgqA4 LYS 232 HG2 -0.17 0.20 0.11 -0.04 1.46 1.55 1dgqA4 LYS 232 HG3 -0.25 -0.03 0.04 -0.04 1.46 1.18 1dgqA4 LYS 232 HD2 -0.23 -0.01 -0.02 -0.04 1.69 1.38 1dgqA4 LYS 232 HD3 -0.73 -0.06 -0.02 -0.04 1.68 0.83 1dgqA4 LYS 232 HE2 0.03 -0.11 -0.20 -0.04 2.99 2.67 1dgqA4 LYS 232 HE3 0.01 -0.03 -0.17 -0.04 2.99 2.76 1dgqA4 VAL 233 H 0.14 0.74 0.34 -0.55 8.24 8.91 1dgqA4 VAL 233 HA 0.09 0.09 0.73 -0.75 4.13 4.28 1dgqA4 VAL 233 HB 0.07 0.00 0.03 -0.04 2.12 2.18 1dgqA4 VAL 233 HG13 0.14 -0.02 -0.14 -0.04 0.97 0.91 1dgqA4 VAL 233 HG23 0.06 0.02 -0.18 -0.04 0.95 0.81 1dgqA4 LEU 234 H 0.14 0.77 0.30 -0.55 8.37 9.03 1dgqA4 LEU 234 HA 0.18 0.12 0.92 -0.75 4.35 4.82 1dgqA4 LEU 234 HB2 0.32 0.00 -0.16 -0.04 1.64 1.76 1dgqA4 LEU 234 HB3 0.10 0.08 -0.09 -0.04 1.64 1.69 1dgqA4 LEU 234 HG 0.09 -0.05 -0.11 -0.04 1.64 1.53 1dgqA4 LEU 234 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.83 1dgqA4 LEU 234 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1dgqA4 ILE 235 H 0.15 0.68 0.21 -0.55 8.25 8.74 1dgqA4 ILE 235 HA 0.31 0.28 0.91 -0.75 4.18 4.93 1dgqA4 ILE 235 HB 0.37 -0.05 0.10 -0.04 1.89 2.27 1dgqA4 ILE 235 HG12 0.26 0.05 -0.22 -0.04 1.49 1.54 1dgqA4 ILE 235 HG13 0.13 0.01 -0.17 -0.04 1.21 1.13 1dgqA4 ILE 235 HG23 0.39 -0.02 -0.21 -0.04 0.93 1.05 1dgqA4 ILE 235 HD13 0.15 0.01 -0.10 -0.04 0.88 0.90 1dgqA4 ILE 236 H 0.22 0.89 0.35 -0.55 8.25 9.16 1dgqA4 ILE 236 HA 0.25 0.23 0.78 -0.75 4.18 4.68 1dgqA4 ILE 236 HB 0.14 -0.00 0.18 -0.04 1.89 2.17 1dgqA4 ILE 236 HG12 -0.01 -0.10 -0.06 -0.04 1.49 1.28 1dgqA4 ILE 236 HG13 0.09 -0.03 -0.15 -0.04 1.21 1.08 1dgqA4 ILE 236 HG23 0.18 -0.04 -0.15 -0.04 0.93 0.88 1dgqA4 ILE 236 HD13 0.06 0.08 -0.09 -0.04 0.88 0.89 1dgqA4 ILE 237 H 0.40 0.70 0.33 -0.55 8.25 9.13 1dgqA4 ILE 237 HA 0.22 0.16 1.02 -0.75 4.18 4.83 1dgqA4 ILE 237 HB 0.39 -0.11 0.16 -0.04 1.89 2.29 1dgqA4 ILE 237 HG12 0.34 0.05 -0.32 -0.04 1.49 1.52 1dgqA4 ILE 237 HG13 0.41 0.09 -0.19 -0.04 1.21 1.49 1dgqA4 ILE 237 HG23 0.20 -0.01 0.00 -0.04 0.93 1.08 1dgqA4 ILE 237 HD13 0.40 -0.00 -0.06 -0.04 0.88 1.18 1dgqA4 THR 238 H 0.17 0.81 0.36 -0.55 8.28 9.08 1dgqA4 THR 238 HA 0.22 0.03 0.75 -0.75 4.39 4.64 1dgqA4 THR 238 HB 0.42 0.08 -0.08 -0.04 4.32 4.71 1dgqA4 THR 238 HG23 0.22 0.01 -0.08 -0.04 1.22 1.33 1dgqA4 ASP 239 H 0.18 0.16 0.15 -0.55 8.40 8.35 1dgqA4 ASP 239 HA 0.29 0.12 0.77 -0.75 4.63 5.06 1dgqA4 ASP 239 HB2 0.21 -0.02 0.17 -0.04 2.71 3.03 1dgqA4 ASP 239 HB3 0.28 0.03 0.00 -0.04 2.70 2.97 1dgqA4 GLY 240 H 0.26 0.17 -0.03 -0.55 8.43 8.28 1dgqA4 GLY 240 HA2 -0.63 0.11 0.70 -0.51 4.01 3.68 1dgqA4 GLY 240 HA3 -0.21 0.04 0.28 -0.51 4.01 3.60 1dgqA4 GLU 241 H -0.07 0.13 0.08 -0.55 8.60 8.20 1dgqA4 GLU 241 HA 0.50 0.09 0.47 -0.75 4.29 4.59 1dgqA4 GLU 241 HB2 0.11 0.01 -0.02 -0.04 2.09 2.14 1dgqA4 GLU 241 HB3 0.22 0.08 -0.02 -0.04 1.99 2.22 1dgqA4 GLU 241 HG2 0.08 0.07 0.01 -0.04 2.34 2.46 1dgqA4 GLU 241 HG3 0.04 0.02 0.00 -0.04 2.34 2.37 1dgqA4 ALA 242 H 0.49 0.18 0.11 -0.55 8.40 8.63 1dgqA4 ALA 242 HA 0.23 0.08 0.61 -0.75 4.34 4.51 1dgqA4 ALA 242 HB3 0.08 -0.02 0.18 -0.04 1.41 1.61 1dgqA4 THR 243 H 0.12 0.47 0.43 -0.55 8.28 8.75 1dgqA4 THR 243 HA 0.04 0.12 0.22 -0.75 4.39 4.01 1dgqA4 THR 243 HB 0.02 0.08 0.06 -0.04 4.32 4.43 1dgqA4 THR 243 HG23 0.03 0.06 0.06 -0.04 1.22 1.33 1dgqA4 ASP 244 H 0.02 -0.07 -0.28 -0.55 8.40 7.51 1dgqA4 ASP 244 HA -0.05 0.22 0.57 -0.75 4.63 4.62 1dgqA4 ASP 244 HB2 -0.04 0.11 -0.01 -0.04 2.71 2.73 1dgqA4 ASP 244 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 1dgqA4 SER 245 H -0.31 -0.16 -0.06 -0.55 8.46 7.38 1dgqA4 SER 245 HA -1.81 -0.07 0.30 -0.75 4.49 2.16 1dgqA4 SER 245 HB2 -0.21 0.15 -0.15 -0.04 3.95 3.70 1dgqA4 SER 245 HB3 -0.30 0.04 0.12 -0.04 3.93 3.75 1dgqA4 GLY 246 H -1.28 -0.16 -0.10 -0.55 8.43 6.34 1dgqA4 GLY 246 HA2 -0.20 0.26 0.64 -0.51 4.01 4.20 1dgqA4 GLY 246 HA3 -0.14 -0.10 0.29 -0.51 4.01 3.56 1dgqA4 ASN 247 H 0.13 0.17 0.15 -0.55 8.53 8.44 1dgqA4 ASN 247 HA 0.23 0.25 0.76 -0.75 4.76 5.25 1dgqA4 ASN 247 HB2 0.07 0.06 0.13 -0.04 2.88 3.10 1dgqA4 ASN 247 HB3 0.06 0.05 -0.04 -0.04 2.79 2.82 1dgqA4 ASN 247 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 1dgqA4 ASN 247 HD22 0.05 0.02 -0.10 -0.04 7.74 7.66 1dgqA4 ILE 248 H 0.09 0.21 0.13 -0.55 8.25 8.13 1dgqA4 ILE 248 HA 0.02 0.10 0.39 -0.75 4.18 3.93 1dgqA4 ILE 248 HB -0.09 0.03 0.15 -0.04 1.89 1.94 1dgqA4 ILE 248 HG12 -0.23 -0.04 -0.09 -0.04 1.49 1.09 1dgqA4 ILE 248 HG13 -0.04 -0.01 -0.11 -0.04 1.21 1.01 1dgqA4 ILE 248 HG23 -0.26 0.00 -0.10 -0.04 0.93 0.53 1dgqA4 ILE 248 HD13 -0.10 0.07 0.01 -0.04 0.88 0.82 1dgqA4 ASP 249 H 0.03 0.07 0.09 -0.55 8.40 8.05 1dgqA4 ASP 249 HA -0.01 0.17 0.41 -0.75 4.63 4.44 1dgqA4 ASP 249 HB2 0.01 -0.04 0.11 -0.04 2.71 2.76 1dgqA4 ASP 249 HB3 -0.00 0.10 0.06 -0.04 2.70 2.82 1dgqA4 ALA 250 H 0.00 -0.01 -0.24 -0.55 8.40 7.61 1dgqA4 ALA 250 HA -0.02 0.09 0.35 -0.75 4.34 4.01 1dgqA4 ALA 250 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1dgqA4 ALA 251 H -0.04 0.36 -0.62 -0.55 8.40 7.56 1dgqA4 ALA 251 HA -0.09 0.15 0.69 -0.75 4.34 4.33 1dgqA4 ALA 251 HB3 -0.05 0.01 0.00 -0.04 1.41 1.33 1dgqA4 LYS 252 H -0.06 0.48 -0.13 -0.55 8.42 8.16 1dgqA4 LYS 252 HA -0.07 0.07 0.28 -0.75 4.32 3.85 1dgqA4 LYS 252 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.84 1dgqA4 LYS 252 HB3 -0.04 -0.07 0.21 -0.04 1.79 1.85 1dgqA4 LYS 252 HG2 -0.05 0.07 0.11 -0.04 1.46 1.55 1dgqA4 LYS 252 HG3 -0.06 0.01 -0.07 -0.04 1.46 1.29 1dgqA4 LYS 252 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1dgqA4 LYS 252 HD3 -0.03 -0.06 0.09 -0.04 1.68 1.64 1dgqA4 LYS 252 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1dgqA4 LYS 252 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.87 1dgqA4 ASP 253 H -0.10 0.07 -0.29 -0.55 8.40 7.53 1dgqA4 ASP 253 HA -0.10 0.06 0.53 -0.75 4.63 4.36 1dgqA4 ASP 253 HB2 -0.09 -0.05 0.06 -0.04 2.71 2.59 1dgqA4 ASP 253 HB3 -0.13 0.02 0.02 -0.04 2.70 2.57 1dgqA4 ILE 254 H -0.16 0.36 -0.22 -0.55 8.25 7.69 1dgqA4 ILE 254 HA -0.25 0.07 0.51 -0.75 4.18 3.76 1dgqA4 ILE 254 HB -0.16 0.08 0.11 -0.04 1.89 1.88 1dgqA4 ILE 254 HG12 -0.52 0.03 0.01 -0.04 1.49 0.96 1dgqA4 ILE 254 HG13 -0.24 -0.10 0.07 -0.04 1.21 0.90 1dgqA4 ILE 254 HG23 -0.25 -0.03 -0.16 -0.04 0.93 0.45 1dgqA4 ILE 254 HD13 -0.36 -0.00 0.02 -0.04 0.88 0.49 1dgqA4 ILE 255 H -0.12 0.73 0.34 -0.55 8.25 8.64 1dgqA4 ILE 255 HA -0.28 0.11 0.55 -0.75 4.18 3.80 1dgqA4 ILE 255 HB 0.03 -0.14 0.23 -0.04 1.89 1.97 1dgqA4 ILE 255 HG12 -0.07 0.11 0.03 -0.04 1.49 1.52 1dgqA4 ILE 255 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.10 1dgqA4 ILE 255 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.67 1dgqA4 ILE 255 HD13 -0.14 0.03 -0.05 -0.04 0.88 0.68 1dgqA4 ARG 256 H -0.20 0.34 0.16 -0.55 8.46 8.21 1dgqA4 ARG 256 HA 0.03 0.19 0.74 -0.75 4.34 4.54 1dgqA4 ARG 256 HB2 -0.10 -0.02 0.15 -0.04 1.90 1.88 1dgqA4 ARG 256 HB3 -0.02 -0.10 -0.08 -0.04 1.80 1.55 1dgqA4 ARG 256 HG2 -0.06 -0.02 -0.02 -0.04 1.67 1.53 1dgqA4 ARG 256 HG3 -0.03 -0.10 -0.05 -0.04 1.67 1.46 1dgqA4 ARG 256 HD2 -0.08 -0.15 -0.07 -0.04 3.22 2.89 1dgqA4 ARG 256 HD3 -0.11 0.20 -0.05 -0.04 3.22 3.22 1dgqA4 TYR 257 H 0.19 0.73 0.37 -0.55 8.29 9.03 1dgqA4 TYR 257 HA 0.29 0.16 0.86 -0.75 4.56 5.11 1dgqA4 TYR 257 HB2 0.22 0.01 0.04 -0.04 3.06 3.28 1dgqA4 TYR 257 HB3 0.16 -0.13 0.07 -0.04 2.98 3.04 1dgqA4 TYR 257 HD2 0.18 -0.08 -0.18 -0.04 7.15 7.03 1dgqA4 TYR 257 HE2 -0.09 -0.04 -0.11 -0.04 6.85 6.57 1dgqA4 ILE 258 H -0.35 0.87 0.33 -0.55 8.25 8.56 1dgqA4 ILE 258 HA 0.14 0.26 1.03 -0.75 4.18 4.86 1dgqA4 ILE 258 HB 0.02 0.05 -0.29 -0.04 1.89 1.63 1dgqA4 ILE 258 HG12 -0.10 -0.09 -0.31 -0.04 1.49 0.95 1dgqA4 ILE 258 HG13 0.09 0.09 0.00 -0.04 1.21 1.35 1dgqA4 ILE 258 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.66 1dgqA4 ILE 258 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.83 1dgqA4 ILE 259 H 0.11 0.74 0.35 -0.55 8.25 8.90 1dgqA4 ILE 259 HA 0.01 0.21 1.02 -0.75 4.18 4.67 1dgqA4 ILE 259 HB 0.09 -0.10 0.24 -0.04 1.89 2.08 1dgqA4 ILE 259 HG12 -0.04 -0.04 -0.07 -0.04 1.49 1.30 1dgqA4 ILE 259 HG13 0.19 0.11 -0.22 -0.04 1.21 1.25 1dgqA4 ILE 259 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.72 1dgqA4 ILE 259 HD13 0.19 0.02 -0.21 -0.04 0.88 0.83 1dgqA4 GLY 260 H -0.12 0.69 0.17 -0.55 8.43 8.62 1dgqA4 GLY 260 HA2 -0.43 0.19 0.81 -0.51 4.01 4.07 1dgqA4 GLY 260 HA3 -0.63 -0.02 0.28 -0.51 4.01 3.13 1dgqA4 ILE 261 H 0.17 0.69 0.28 -0.55 8.25 8.85 1dgqA4 ILE 261 HA -0.07 0.24 0.43 -0.75 4.18 4.03 1dgqA4 ILE 261 HB -0.13 -0.14 0.07 -0.04 1.89 1.65 1dgqA4 ILE 261 HG12 0.07 0.15 -0.21 -0.04 1.49 1.45 1dgqA4 ILE 261 HG13 -0.06 -0.06 -0.14 -0.04 1.21 0.91 1dgqA4 ILE 261 HG23 -1.07 0.03 -0.18 -0.04 0.93 -0.33 1dgqA4 ILE 261 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.63 1dgqA4 GLY 262 H -0.07 0.66 -0.33 -0.55 8.43 8.14 1dgqA4 GLY 262 HA2 0.10 -0.03 -0.12 -0.51 4.01 3.45 1dgqA4 GLY 262 HA3 0.02 0.09 0.16 -0.51 4.01 3.77 1dgqA4 LYS 263 H 0.07 0.50 -0.21 -0.55 8.42 8.23 1dgqA4 LYS 263 HA 0.02 0.23 0.79 -0.75 4.32 4.60 1dgqA4 LYS 263 HB2 0.19 -0.06 0.17 -0.04 1.87 2.13 1dgqA4 LYS 263 HB3 0.14 0.06 0.10 -0.04 1.79 2.05 1dgqA4 LYS 263 HG2 -0.11 -0.10 -0.30 -0.04 1.46 0.92 1dgqA4 LYS 263 HG3 0.25 -0.01 -0.01 -0.04 1.46 1.65 1dgqA4 LYS 263 HD2 0.11 0.02 0.06 -0.04 1.69 1.84 1dgqA4 LYS 263 HD3 0.04 0.27 -0.05 -0.04 1.68 1.89 1dgqA4 LYS 263 HE2 0.08 -0.16 0.02 -0.04 2.99 2.90 1dgqA4 LYS 263 HE3 0.38 -0.01 0.03 -0.04 2.99 3.34 1dgqA4 HIS 264 H 0.15 0.24 0.15 -0.55 8.41 8.41 1dgqA4 HIS 264 HA -0.19 0.14 0.55 -0.75 4.63 4.37 1dgqA4 HIS 264 HB2 -0.53 0.04 -0.15 -0.04 3.26 2.59 1dgqA4 HIS 264 HB3 -0.57 -0.07 0.02 -0.04 3.20 2.54 1dgqA4 HIS 264 HD2 -0.02 -0.05 0.14 -0.04 6.97 6.98 1dgqA4 HIS 264 HE1 -0.04 0.02 0.05 -0.04 7.75 7.73 1dgqA4 PHE 265 H -0.00 0.19 -0.22 -0.55 8.34 7.76 1dgqA4 PHE 265 HA 0.04 0.14 0.54 -0.75 4.62 4.59 1dgqA4 PHE 265 HB2 0.02 0.15 -0.38 -0.04 3.15 2.90 1dgqA4 PHE 265 HB3 0.02 0.03 -0.06 -0.04 3.06 3.01 1dgqA4 PHE 265 HD2 0.03 0.10 -0.33 -0.04 7.28 7.04 1dgqA4 PHE 265 HE2 0.08 -0.03 -0.32 -0.04 7.38 7.06 1dgqA4 PHE 265 HZ 0.17 0.11 -0.48 -0.04 7.32 7.08 1dgqA4 GLN 266 H -0.02 0.20 -0.76 -0.55 8.47 7.35 1dgqA4 GLN 266 HA 0.04 0.12 0.50 -0.75 4.36 4.27 1dgqA4 GLN 266 HB2 -0.03 0.04 -0.01 -0.04 2.15 2.11 1dgqA4 GLN 266 HB3 -0.01 -0.02 -0.07 -0.04 2.02 1.88 1dgqA4 GLN 266 HG2 0.01 -0.07 -0.39 -0.04 2.40 1.91 1dgqA4 GLN 266 HG3 -0.01 0.00 -0.00 -0.04 2.39 2.34 1dgqA4 GLN 266 HE21 0.01 0.65 0.18 -0.04 6.97 7.78 1dgqA4 GLN 266 HE22 0.01 -0.10 0.07 -0.04 7.69 7.63 1dgqA4 THR 267 H -0.03 0.14 -0.25 -0.55 8.28 7.60 1dgqA4 THR 267 HA -0.00 0.11 0.40 -0.75 4.39 4.14 1dgqA4 THR 267 HB -0.02 -0.08 0.03 -0.04 4.32 4.21 1dgqA4 THR 267 HG23 -0.04 0.03 -0.01 -0.04 1.22 1.16 1dgqA4 LYS 268 H 0.01 0.27 0.19 -0.55 8.42 8.34 1dgqA4 LYS 268 HA 0.03 0.11 0.27 -0.75 4.32 3.98 1dgqA4 LYS 268 HB2 0.02 0.09 0.16 -0.04 1.87 2.10 1dgqA4 LYS 268 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1dgqA4 LYS 268 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.32 1dgqA4 LYS 268 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1dgqA4 LYS 268 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1dgqA4 LYS 268 HD3 0.03 0.03 -0.02 -0.04 1.68 1.67 1dgqA4 LYS 268 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1dgqA4 LYS 268 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1dgqA4 GLU 269 H 0.00 0.10 -0.21 -0.55 8.60 7.94 1dgqA4 GLU 269 HA -0.01 0.10 0.35 -0.75 4.29 3.98 1dgqA4 GLU 269 HB2 0.01 0.06 0.00 -0.04 2.09 2.12 1dgqA4 GLU 269 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1dgqA4 GLU 269 HG2 -0.00 -0.11 -0.04 -0.04 2.34 2.15 1dgqA4 GLU 269 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 1dgqA4 SER 270 H 0.02 0.27 -0.36 -0.55 8.46 7.85 1dgqA4 SER 270 HA 0.11 0.02 0.45 -0.75 4.49 4.31 1dgqA4 SER 270 HB2 0.02 0.11 0.16 -0.04 3.95 4.21 1dgqA4 SER 270 HB3 -0.13 -0.12 -0.02 -0.04 3.93 3.62 1dgqA4 GLN 271 H 0.10 0.49 -0.11 -0.55 8.47 8.41 1dgqA4 GLN 271 HA 0.11 -0.03 0.31 -0.75 4.36 3.99 1dgqA4 GLN 271 HB2 0.00 0.09 0.12 -0.04 2.15 2.32 1dgqA4 GLN 271 HB3 0.08 -0.01 -0.03 -0.04 2.02 2.01 1dgqA4 GLN 271 HG2 0.15 -0.01 -0.04 -0.04 2.40 2.46 1dgqA4 GLN 271 HG3 0.13 0.04 -0.34 -0.04 2.39 2.17 1dgqA4 GLN 271 HE21 0.08 0.48 -0.07 -0.04 6.97 7.42 1dgqA4 GLN 271 HE22 0.05 -0.06 -0.04 -0.04 7.69 7.60 1dgqA4 GLU 272 H -0.15 0.69 -0.20 -0.55 8.60 8.39 1dgqA4 GLU 272 HA -1.06 -0.01 0.25 -0.75 4.29 2.71 1dgqA4 GLU 272 HB2 -0.10 0.17 0.07 -0.04 2.09 2.19 1dgqA4 GLU 272 HB3 -0.13 -0.02 -0.01 -0.04 1.99 1.78 1dgqA4 GLU 272 HG2 -0.10 -0.03 -0.01 -0.04 2.34 2.16 1dgqA4 GLU 272 HG3 -0.11 0.07 -0.00 -0.04 2.34 2.26 1dgqA4 THR 273 H -0.10 0.43 -0.47 -0.55 8.28 7.59 1dgqA4 THR 273 HA -0.03 0.06 0.44 -0.75 4.39 4.11 1dgqA4 THR 273 HB 0.38 -0.07 0.09 -0.04 4.32 4.67 1dgqA4 THR 273 HG23 0.13 0.05 0.10 -0.04 1.22 1.46 1dgqA4 LEU 274 H -0.38 0.44 -0.11 -0.55 8.37 7.78 1dgqA4 LEU 274 HA -1.26 -0.06 0.25 -0.75 4.35 2.53 1dgqA4 LEU 274 HB2 -0.18 0.19 0.07 -0.04 1.64 1.69 1dgqA4 LEU 274 HB3 -0.29 -0.02 -0.08 -0.04 1.64 1.21 1dgqA4 LEU 274 HG -0.38 0.12 0.03 -0.04 1.64 1.37 1dgqA4 LEU 274 HD13 -0.70 -0.02 -0.11 -0.04 0.93 0.07 1dgqA4 LEU 274 HD23 -0.64 -0.03 -0.12 -0.04 0.89 0.06 1dgqA4 HIS 275 H -0.20 0.30 -0.36 -0.55 8.41 7.61 1dgqA4 HIS 275 HA -0.12 0.02 0.31 -0.75 4.63 4.08 1dgqA4 HIS 275 HB2 -0.07 0.19 0.02 -0.04 3.26 3.37 1dgqA4 HIS 275 HB3 -0.05 -0.08 0.03 -0.04 3.20 3.06 1dgqA4 HIS 275 HD2 -0.13 -0.07 -0.10 -0.04 6.97 6.62 1dgqA4 HIS 275 HE1 -0.02 -0.03 -0.10 -0.04 7.75 7.56 1dgqA4 LYS 276 H -0.14 0.44 -0.38 -0.55 8.42 7.79 1dgqA4 LYS 276 HA 0.05 0.06 0.50 -0.75 4.32 4.18 1dgqA4 LYS 276 HB2 0.24 0.05 0.10 -0.04 1.87 2.21 1dgqA4 LYS 276 HB3 0.17 -0.07 0.03 -0.04 1.79 1.88 1dgqA4 LYS 276 HG2 0.07 -0.04 -0.01 -0.04 1.46 1.44 1dgqA4 LYS 276 HG3 0.01 0.19 0.12 -0.04 1.46 1.74 1dgqA4 LYS 276 HD2 0.22 -0.04 0.03 -0.04 1.69 1.85 1dgqA4 LYS 276 HD3 0.13 -0.03 -0.00 -0.04 1.68 1.74 1dgqA4 LYS 276 HE2 0.04 0.04 -0.12 -0.04 2.99 2.91 1dgqA4 LYS 276 HE3 0.08 -0.05 -0.03 -0.04 2.99 2.95 1dgqA4 PHE 277 H -0.24 0.22 -0.11 -0.55 8.34 7.66 1dgqA4 PHE 277 HA -0.33 -0.05 0.41 -0.75 4.62 3.90 1dgqA4 PHE 277 HB2 -0.13 0.09 0.03 -0.04 3.15 3.11 1dgqA4 PHE 277 HB3 -0.27 -0.09 -0.05 -0.04 3.06 2.61 1dgqA4 PHE 277 HD2 -0.14 0.01 -0.12 -0.04 7.28 7.00 1dgqA4 PHE 277 HE2 0.27 -0.02 -0.04 -0.04 7.38 7.55 1dgqA4 PHE 277 HZ 0.28 -0.09 -0.01 -0.04 7.32 7.46 1dgqA4 ALA 278 H -0.07 0.52 -0.06 -0.55 8.40 8.24 1dgqA4 ALA 278 HA -0.05 0.05 0.30 -0.75 4.34 3.88 1dgqA4 ALA 278 HB3 -0.05 -0.03 -0.01 -0.04 1.41 1.28 1dgqA4 SER 279 H -0.22 0.47 0.24 -0.55 8.46 8.41 1dgqA4 SER 279 HA -0.21 0.17 0.73 -0.75 4.49 4.43 1dgqA4 SER 279 HB2 -1.46 -0.02 -0.02 -0.04 3.95 2.42 1dgqA4 SER 279 HB3 -0.69 0.05 0.10 -0.04 3.93 3.35 1dgqA4 LYS 280 H -0.15 0.20 0.13 -0.55 8.42 8.04 1dgqA4 LYS 280 HA 0.07 -0.04 0.55 -0.75 4.32 4.14 1dgqA4 LYS 280 HB2 -0.00 0.05 0.04 -0.04 1.87 1.91 1dgqA4 LYS 280 HB3 0.01 -0.10 0.09 -0.04 1.79 1.75 1dgqA4 LYS 280 HG2 -0.05 0.06 0.03 -0.04 1.46 1.47 1dgqA4 LYS 280 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1dgqA4 LYS 280 HD2 0.00 -0.15 -0.03 -0.04 1.69 1.47 1dgqA4 LYS 280 HD3 -0.01 0.09 -0.47 -0.04 1.68 1.25 1dgqA4 LYS 280 HE2 0.01 0.19 0.02 -0.04 2.99 3.17 1dgqA4 LYS 280 HE3 -0.03 0.20 -0.03 -0.04 2.99 3.10 1dgqA4 PRO 281 HA 0.04 0.06 0.40 -0.51 4.44 4.42 1dgqA4 PRO 281 HB2 -0.02 -0.08 0.07 -0.04 2.28 2.20 1dgqA4 PRO 281 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1dgqA4 PRO 281 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1dgqA4 PRO 281 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1dgqA4 PRO 281 HD2 0.15 0.05 0.23 -0.04 3.68 4.07 1dgqA4 PRO 281 HD3 0.14 0.22 0.36 -0.04 3.65 4.33 1dgqA4 ALA 282 H -0.02 0.18 0.18 -0.55 8.40 8.19 1dgqA4 ALA 282 HA -0.01 0.31 0.37 -0.75 4.34 4.26 1dgqA4 ALA 282 HB3 -0.19 0.04 0.12 -0.04 1.41 1.33 1dgqA4 SER 283 H -0.12 0.02 -0.35 -0.55 8.46 7.46 1dgqA4 SER 283 HA -0.16 0.06 0.33 -0.75 4.49 3.96 1dgqA4 SER 283 HB2 -0.09 0.04 -0.05 -0.04 3.95 3.81 1dgqA4 SER 283 HB3 -0.09 0.03 0.04 -0.04 3.93 3.87 1dgqA4 GLU 284 H -0.15 0.39 -0.33 -0.55 8.60 7.96 1dgqA4 GLU 284 HA -0.21 0.07 0.55 -0.75 4.29 3.94 1dgqA4 GLU 284 HB2 -0.55 0.17 0.05 -0.04 2.09 1.71 1dgqA4 GLU 284 HB3 -0.63 0.01 -0.05 -0.04 1.99 1.28 1dgqA4 GLU 284 HG2 -0.12 -0.14 -0.00 -0.04 2.34 2.03 1dgqA4 GLU 284 HG3 -0.14 0.03 0.01 -0.04 2.34 2.20 1dgqA4 PHE 285 H -0.24 0.28 -0.07 -0.55 8.34 7.75 1dgqA4 PHE 285 HA -0.85 0.07 0.45 -0.75 4.62 3.53 1dgqA4 PHE 285 HB2 -0.23 0.20 0.05 -0.04 3.15 3.14 1dgqA4 PHE 285 HB3 -0.37 0.03 0.20 -0.04 3.06 2.87 1dgqA4 PHE 285 HD2 -0.10 0.02 -0.39 -0.04 7.28 6.78 1dgqA4 PHE 285 HE2 0.05 0.06 -0.24 -0.04 7.38 7.21 1dgqA4 PHE 285 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.18 1dgqA4 VAL 286 H -0.20 0.61 -0.04 -0.55 8.24 8.06 1dgqA4 VAL 286 HA -0.18 0.18 0.80 -0.75 4.13 4.17 1dgqA4 VAL 286 HB -0.15 0.07 0.05 -0.04 2.12 2.05 1dgqA4 VAL 286 HG13 -0.03 -0.06 -0.25 -0.04 0.97 0.59 1dgqA4 VAL 286 HG23 -0.07 -0.03 -0.15 -0.04 0.95 0.66 1dgqA4 LYS 287 H -0.04 0.72 0.35 -0.55 8.42 8.88 1dgqA4 LYS 287 HA -0.00 0.17 0.78 -0.75 4.32 4.52 1dgqA4 LYS 287 HB2 0.11 -0.01 0.17 -0.04 1.87 2.11 1dgqA4 LYS 287 HB3 0.03 -0.11 -0.05 -0.04 1.79 1.61 1dgqA4 LYS 287 HG2 0.20 0.15 -0.38 -0.04 1.46 1.38 1dgqA4 LYS 287 HG3 0.20 -0.02 -0.10 -0.04 1.46 1.49 1dgqA4 LYS 287 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1dgqA4 LYS 287 HD3 0.07 0.10 -0.08 -0.04 1.68 1.72 1dgqA4 LYS 287 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.85 1dgqA4 LYS 287 HE3 0.00 -0.11 -0.12 -0.04 2.99 2.72 1dgqA4 ILE 288 H -0.01 0.30 -0.06 -0.55 8.25 7.93 1dgqA4 ILE 288 HA -0.00 0.17 0.69 -0.75 4.18 4.28 1dgqA4 ILE 288 HB 0.03 -0.00 0.18 -0.04 1.89 2.06 1dgqA4 ILE 288 HG12 0.02 0.06 -0.04 -0.04 1.49 1.50 1dgqA4 ILE 288 HG13 0.07 0.01 -0.01 -0.04 1.21 1.24 1dgqA4 ILE 288 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.89 1dgqA4 ILE 288 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1dgqA4 LEU 289 H -0.01 0.60 -0.02 -0.55 8.37 8.40 1dgqA4 LEU 289 HA -0.01 0.10 0.28 -0.75 4.35 3.97 1dgqA4 LEU 289 HB2 -0.03 0.09 -0.11 -0.04 1.64 1.56 1dgqA4 LEU 289 HB3 -0.05 -0.08 -0.05 -0.04 1.64 1.42 1dgqA4 LEU 289 HG -0.04 -0.03 -0.21 -0.04 1.64 1.32 1dgqA4 LEU 289 HD13 -0.02 0.05 -0.13 -0.04 0.93 0.79 1dgqA4 LEU 289 HD23 -0.06 -0.02 -0.23 -0.04 0.89 0.54 1dgqA4 ASP 290 H 0.00 0.58 0.26 -0.55 8.40 8.69 1dgqA4 ASP 290 HA 0.00 0.09 0.39 -0.75 4.63 4.36 1dgqA4 ASP 290 HB2 0.01 0.10 0.16 -0.04 2.71 2.94 1dgqA4 ASP 290 HB3 0.00 -0.09 0.10 -0.04 2.70 2.67 1dgqA4 THR 291 H -0.03 0.17 -0.14 -0.55 8.28 7.74 1dgqA4 THR 291 HA -0.14 0.16 0.71 -0.75 4.39 4.36 1dgqA4 THR 291 HB 0.09 -0.16 0.07 -0.04 4.32 4.28 1dgqA4 THR 291 HG23 0.04 0.05 -0.07 -0.04 1.22 1.20 1dgqA4 PHE 292 H -0.15 0.22 0.13 -0.55 8.34 7.98 1dgqA4 PHE 292 HA 0.06 0.11 0.41 -0.75 4.62 4.45 1dgqA4 PHE 292 HB2 0.06 0.00 0.10 -0.04 3.15 3.27 1dgqA4 PHE 292 HB3 0.07 0.10 0.08 -0.04 3.06 3.27 1dgqA4 PHE 292 HD2 0.09 0.04 0.04 -0.04 7.28 7.41 1dgqA4 PHE 292 HE2 0.11 0.04 -0.03 -0.04 7.38 7.46 1dgqA4 PHE 292 HZ 0.10 0.02 -0.03 -0.04 7.32 7.36 1dgqA4 GLU 293 H 0.19 0.08 -0.22 -0.55 8.60 8.11 1dgqA4 GLU 293 HA 0.10 0.11 0.44 -0.75 4.29 4.19 1dgqA4 GLU 293 HB2 0.07 -0.03 0.00 -0.04 2.09 2.09 1dgqA4 GLU 293 HB3 0.06 0.08 -0.00 -0.04 1.99 2.09 1dgqA4 GLU 293 HG2 0.07 0.08 0.02 -0.04 2.34 2.46 1dgqA4 GLU 293 HG3 0.09 0.03 0.04 -0.04 2.34 2.46 1dgqA4 LYS 294 H 0.05 0.39 -0.41 -0.55 8.42 7.88 1dgqA4 LYS 294 HA 0.04 0.08 0.47 -0.75 4.32 4.15 1dgqA4 LYS 294 HB2 0.00 0.10 0.04 -0.04 1.87 1.96 1dgqA4 LYS 294 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1dgqA4 LYS 294 HG2 0.02 -0.07 0.01 -0.04 1.46 1.38 1dgqA4 LYS 294 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1dgqA4 LYS 294 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 1dgqA4 LYS 294 HD3 0.03 -0.01 -0.18 -0.04 1.68 1.48 1dgqA4 LYS 294 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1dgqA4 LYS 294 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 1dgqA4 LEU 295 H 0.07 0.66 -0.49 -0.55 8.37 8.07 1dgqA4 LEU 295 HA -0.03 -0.01 0.47 -0.75 4.35 4.03 1dgqA4 LEU 295 HB2 0.12 0.13 0.09 -0.04 1.64 1.93 1dgqA4 LEU 295 HB3 0.14 0.01 0.04 -0.04 1.64 1.78 1dgqA4 LEU 295 HG 0.08 -0.05 0.08 -0.04 1.64 1.71 1dgqA4 LEU 295 HD13 0.27 0.02 -0.18 -0.04 0.93 0.99 1dgqA4 LEU 295 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1dgqA4 LYS 296 H 0.07 0.32 -0.33 -0.55 8.42 7.92 1dgqA4 LYS 296 HA 0.14 0.09 0.49 -0.75 4.32 4.28 1dgqA4 LYS 296 HB2 0.06 -0.00 0.10 -0.04 1.87 1.99 1dgqA4 LYS 296 HB3 0.08 0.03 0.02 -0.04 1.79 1.87 1dgqA4 LYS 296 HG2 0.03 0.00 0.03 -0.04 1.46 1.49 1dgqA4 LYS 296 HG3 0.05 0.07 0.11 -0.04 1.46 1.65 1dgqA4 LYS 296 HD2 0.04 0.01 0.05 -0.04 1.69 1.75 1dgqA4 LYS 296 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1dgqA4 LYS 296 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1dgqA4 LYS 296 HE3 0.03 -0.01 0.04 -0.04 2.99 3.02 1dgqA4 ASP 297 H 0.06 0.22 -0.19 -0.55 8.40 7.94 1dgqA4 ASP 297 HA 0.05 0.06 0.48 -0.75 4.63 4.47 1dgqA4 ASP 297 HB2 0.03 -0.03 0.11 -0.04 2.71 2.78 1dgqA4 ASP 297 HB3 0.02 0.09 0.17 -0.04 2.70 2.93 1dgqA4 LEU 298 H 0.00 0.54 -0.04 -0.55 8.37 8.32 1dgqA4 LEU 298 HA -0.07 0.04 0.34 -0.75 4.35 3.90 1dgqA4 LEU 298 HB2 -0.13 -0.05 0.03 -0.04 1.64 1.45 1dgqA4 LEU 298 HB3 -0.22 0.09 0.14 -0.04 1.64 1.61 1dgqA4 LEU 298 HG -0.51 0.04 -0.32 -0.04 1.64 0.81 1dgqA4 LEU 298 HD13 -0.12 -0.00 -0.05 -0.04 0.93 0.72 1dgqA4 LEU 298 HD23 -0.80 -0.01 -0.07 -0.04 0.89 -0.03 1dgqA4 PHE 299 H 0.18 0.67 -0.17 -0.55 8.34 8.46 1dgqA4 PHE 299 HA 0.28 0.00 0.41 -0.75 4.62 4.56 1dgqA4 PHE 299 HB2 0.30 -0.01 0.14 -0.04 3.15 3.54 1dgqA4 PHE 299 HB3 0.10 0.14 0.21 -0.04 3.06 3.47 1dgqA4 PHE 299 HD2 0.09 0.02 -0.01 -0.04 7.28 7.34 1dgqA4 PHE 299 HE2 0.00 0.02 -0.15 -0.04 7.38 7.21 1dgqA4 PHE 299 HZ 0.00 0.04 -0.08 -0.04 7.32 7.25 1dgqA4 THR 300 H 0.14 0.53 -0.14 -0.55 8.28 8.26 1dgqA4 THR 300 HA -0.21 0.00 0.34 -0.75 4.39 3.77 1dgqA4 THR 300 HB 0.02 0.07 0.17 -0.04 4.32 4.54 1dgqA4 THR 300 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.14 1dgqA4 GLU 301 H -0.05 0.68 -0.16 -0.55 8.60 8.52 1dgqA4 GLU 301 HA -0.06 -0.01 0.38 -0.75 4.29 3.85 1dgqA4 GLU 301 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.06 1dgqA4 GLU 301 HB3 -0.07 0.09 0.15 -0.04 1.99 2.12 1dgqA4 GLU 301 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.22 1dgqA4 GLU 301 HG3 -0.05 0.01 -0.15 -0.04 2.34 2.10 1dgqA4 LEU 302 H -0.12 0.74 -0.03 -0.55 8.37 8.41 1dgqA4 LEU 302 HA -0.17 0.02 0.45 -0.75 4.35 3.89 1dgqA4 LEU 302 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 1dgqA4 LEU 302 HB3 -0.02 -0.03 0.00 -0.04 1.64 1.55 1dgqA4 LEU 302 HG -0.24 0.05 -0.00 -0.04 1.64 1.41 1dgqA4 LEU 302 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.78 1dgqA4 LEU 302 HD23 -0.80 -0.00 -0.07 -0.04 0.89 -0.02 1dgqA4 GLN 303 H -0.29 0.71 -0.09 -0.55 8.47 8.25 1dgqA4 GLN 303 HA -0.14 0.01 0.48 -0.75 4.36 3.95 1dgqA4 GLN 303 HB2 -0.36 0.09 0.13 -0.04 2.15 1.97 1dgqA4 GLN 303 HB3 -0.18 -0.04 -0.01 -0.04 2.02 1.75 1dgqA4 GLN 303 HG2 -1.16 0.12 0.01 -0.04 2.40 1.34 1dgqA4 GLN 303 HG3 -0.82 -0.05 -0.05 -0.04 2.39 1.43 1dgqA4 GLN 303 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.96 1dgqA4 GLN 303 HE22 -0.09 -0.05 -0.04 -0.04 7.69 7.47 1dgqA4 LYS 304 H -0.11 0.66 -0.11 -0.55 8.42 8.31 1dgqA4 LYS 304 HA 0.02 -0.02 0.41 -0.75 4.32 3.98 1dgqA4 LYS 304 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 1dgqA4 LYS 304 HB3 -0.04 0.14 0.21 -0.04 1.79 2.06 1dgqA4 LYS 304 HG2 0.00 0.02 -0.17 -0.04 1.46 1.27 1dgqA4 LYS 304 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 1dgqA4 LYS 304 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 1dgqA4 LYS 304 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1dgqA4 LYS 304 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1dgqA4 LYS 304 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1dgqA4 LYS 305 H -0.04 0.66 -0.07 -0.55 8.42 8.42 1dgqA4 LYS 305 HA 0.01 0.03 0.43 -0.75 4.32 4.04 1dgqA4 LYS 305 HB2 -0.06 0.05 0.15 -0.04 1.87 1.96 1dgqA4 LYS 305 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 1dgqA4 LYS 305 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1dgqA4 LYS 305 HG3 -0.04 0.10 0.06 -0.04 1.46 1.55 1dgqA4 LYS 305 HD2 -0.07 -0.04 -0.08 -0.04 1.69 1.47 1dgqA4 LYS 305 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1dgqA4 LYS 305 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.86 1dgqA4 LYS 305 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1dgqA4 ILE 306 H -0.02 0.73 -0.09 -0.55 8.25 8.33 1dgqA4 ILE 306 HA 0.05 -0.02 0.41 -0.75 4.18 3.88 1dgqA4 ILE 306 HB -0.04 0.09 0.16 -0.04 1.89 2.07 1dgqA4 ILE 306 HG12 0.12 -0.04 -0.02 -0.04 1.49 1.50 1dgqA4 ILE 306 HG13 0.01 0.07 0.04 -0.04 1.21 1.29 1dgqA4 ILE 306 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1dgqA4 ILE 306 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.64 1dgqA4 TYR 307 H 0.09 0.64 -0.26 -0.55 8.29 8.21 1dgqA4 TYR 307 HA 0.01 -0.13 0.48 -0.75 4.56 4.17 1dgqA4 TYR 307 HB2 -0.03 0.03 0.13 -0.04 3.06 3.15 1dgqA4 TYR 307 HB3 -0.02 0.16 0.10 -0.04 2.98 3.19 1dgqA4 TYR 307 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 1dgqA4 TYR 307 HE2 0.01 0.01 0.01 -0.04 6.85 6.83 1dgqA4 VAL 308 H 0.05 0.38 -0.38 -0.55 8.24 7.74 1dgqA4 VAL 308 HA 0.00 0.02 0.50 -0.75 4.13 3.91 1dgqA4 VAL 308 HB 0.03 0.16 0.11 -0.04 2.12 2.38 1dgqA4 VAL 308 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.90 1dgqA4 VAL 308 HG23 0.06 -0.00 0.02 -0.04 0.95 0.99 1dgqA4 ILE 309 H 0.01 0.40 -0.06 -0.55 8.25 8.04 1dgqA4 ILE 309 HA 0.01 -0.02 0.28 -0.75 4.18 3.69 1dgqA4 ILE 309 HB 0.07 0.06 0.11 -0.04 1.89 2.09 1dgqA4 ILE 309 HG12 0.05 0.20 -0.14 -0.04 1.49 1.56 1dgqA4 ILE 309 HG13 0.08 -0.09 -0.11 -0.04 1.21 1.04 1dgqA4 ILE 309 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1dgqA4 ILE 309 HD13 0.07 -0.01 -0.22 -0.04 0.88 0.68 1dgqA4 GLU 310 H -0.07 0.50 -0.27 -0.55 8.60 8.21 1dgqA4 GLU 310 HA -0.07 0.07 0.69 -0.75 4.29 4.22 1dgqA4 GLU 310 HB2 0.01 0.09 -0.13 -0.04 2.09 2.02 1dgqA4 GLU 310 HB3 0.07 -0.11 0.05 -0.04 1.99 1.96 1dgqA4 GLU 310 HG2 -0.03 0.16 -0.20 -0.04 2.34 2.23 1dgqA4 GLU 310 HG3 -0.04 -0.09 0.04 -0.04 2.34 2.21 1dgqA4 GLY 311 H -0.19 0.11 0.05 -0.55 8.43 7.85 1dgqA4 GLY 311 HA2 -0.62 -0.05 0.21 -0.51 4.01 3.04 1dgqA4 GLY 311 HA3 -1.60 0.22 0.34 -0.51 4.01 2.45