============================================================================= 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 -24.940 7.363 -6.052 -99.200 -91.000 PHE 13 1.000 -31.956 9.680 -3.109 -99.200 -91.000 PHE 24 1.000 -36.989 11.155 -4.945 -99.200 -91.000 PHE 30 1.000 -26.262 10.749 -11.366 -99.200 -91.000 TYR 43 0.840 -15.772 3.268 -8.184 -99.200 -91.000 PHE 45 1.000 -21.714 2.772 -6.307 -99.200 -91.000 PHE 50 1.000 -30.475 16.922 0.505 -99.200 -91.000 TYR 54 0.840 -30.028 13.663 9.366 -99.200 -91.000 PHE 58 1.000 -28.054 2.350 -1.518 -99.200 -91.000 PHE 60 1.000 -20.232 4.100 2.341 -99.200 -91.000 TYR 63 0.840 -22.154 -1.764 -3.913 -99.200 -91.000 TRP 66 1.040 -29.087 -6.152 0.812 -99.200 -91.000 TRP6 66 1.020 -29.813 -8.357 1.412 -99.200 -91.000 HIS 75 0.900 -35.267 2.839 3.985 -99.200 -91.000 HIS 78 0.900 -40.173 12.847 -4.130 -99.200 -91.000 PHE 86 1.000 -24.461 24.552 4.133 -99.200 -91.000 TYR 91 0.840 -27.530 10.692 8.806 -99.200 -91.000 PHE 97 1.000 -18.360 9.396 3.476 -99.200 -91.000 TYR 134 0.840 -18.816 15.993 -9.146 -99.200 -91.000 HIS 141 0.900 -35.984 25.874 -6.050 -99.200 -91.000 PHE 142 1.000 -28.852 24.676 -6.623 -99.200 -91.000 HIS 152 0.900 -19.250 27.146 -8.371 -99.200 -91.000 PHE 154 1.000 -24.441 25.069 -0.720 -99.200 -91.000 PHE 162 1.000 -14.092 17.837 -6.584 -99.200 -91.000 PHE 169 1.000 -35.031 17.461 -11.857 -99.200 -91.000 PHE 176 1.000 -24.221 6.729 -16.593 -99.200 -91.000 TYR 184 0.840 -11.681 3.275 -17.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgqA1 MET 124 HA -0.01 -0.07 0.12 -0.75 4.52 3.81 1dgqA1 MET 124 HB2 -0.02 0.07 -0.23 -0.04 2.15 1.93 1dgqA1 MET 124 HB3 -0.01 -0.15 -0.01 -0.04 2.03 1.82 1dgqA1 MET 124 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.56 1dgqA1 MET 124 HG3 -0.02 0.02 -0.01 -0.04 2.56 2.51 1dgqA1 MET 124 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 1dgqA1 ALA 125 H -0.00 0.04 0.04 -0.55 8.40 7.93 1dgqA1 ALA 125 HA -0.00 0.13 0.63 -0.75 4.34 4.34 1dgqA1 ALA 125 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 1dgqA1 SER 126 H -0.00 0.03 0.01 -0.55 8.46 7.96 1dgqA1 SER 126 HA -0.01 0.16 0.57 -0.75 4.49 4.44 1dgqA1 SER 126 HB2 -0.01 -0.10 0.21 -0.04 3.95 4.01 1dgqA1 SER 126 HB3 -0.03 0.21 0.20 -0.04 3.93 4.28 1dgqA1 LYS 127 H -0.04 0.69 -0.06 -0.55 8.42 8.45 1dgqA1 LYS 127 HA -0.03 0.09 0.69 -0.75 4.32 4.31 1dgqA1 LYS 127 HB2 -0.05 -0.09 0.19 -0.04 1.87 1.87 1dgqA1 LYS 127 HB3 -0.04 0.02 -0.08 -0.04 1.79 1.66 1dgqA1 LYS 127 HG2 -0.06 0.22 0.05 -0.04 1.46 1.63 1dgqA1 LYS 127 HG3 -0.08 -0.03 0.03 -0.04 1.46 1.33 1dgqA1 LYS 127 HD2 -0.06 -0.03 0.10 -0.04 1.69 1.65 1dgqA1 LYS 127 HD3 -0.05 0.11 0.07 -0.04 1.68 1.77 1dgqA1 LYS 127 HE2 -0.09 -0.03 -0.17 -0.04 2.99 2.66 1dgqA1 LYS 127 HE3 -0.07 -0.11 -0.08 -0.04 2.99 2.70 1dgqA1 GLY 128 H -0.04 0.33 -0.28 -0.55 8.43 7.90 1dgqA1 GLY 128 HA2 -0.00 0.08 0.39 -0.51 4.01 3.97 1dgqA1 GLY 128 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 1dgqA1 ASN 129 H -0.10 0.64 -0.19 -0.55 8.53 8.33 1dgqA1 ASN 129 HA -0.21 0.20 0.60 -0.75 4.76 4.60 1dgqA1 ASN 129 HB2 -0.10 -0.01 0.12 -0.04 2.88 2.85 1dgqA1 ASN 129 HB3 -0.12 0.14 0.07 -0.04 2.79 2.83 1dgqA1 ASN 129 HD21 -0.09 0.00 -0.16 -0.04 7.03 6.74 1dgqA1 ASN 129 HD22 -0.11 -0.09 -0.10 -0.04 7.74 7.41 1dgqA1 VAL 130 H -0.47 0.85 0.48 -0.55 8.24 8.55 1dgqA1 VAL 130 HA -0.30 0.03 0.91 -0.75 4.13 4.02 1dgqA1 VAL 130 HB -1.44 -0.01 0.08 -0.04 2.12 0.70 1dgqA1 VAL 130 HG13 -0.22 -0.02 -0.17 -0.04 0.97 0.52 1dgqA1 VAL 130 HG23 -0.41 0.06 -0.33 -0.04 0.95 0.23 1dgqA1 ASP 131 H -0.20 0.78 0.18 -0.55 8.40 8.61 1dgqA1 ASP 131 HA -0.37 0.17 0.85 -0.75 4.63 4.52 1dgqA1 ASP 131 HB2 -0.06 0.09 0.04 -0.04 2.71 2.74 1dgqA1 ASP 131 HB3 -0.28 -0.07 -0.04 -0.04 2.70 2.27 1dgqA1 LEU 132 H -0.24 0.83 0.19 -0.55 8.37 8.60 1dgqA1 LEU 132 HA -0.04 0.22 0.88 -0.75 4.35 4.64 1dgqA1 LEU 132 HB2 -0.20 0.03 -0.05 -0.04 1.64 1.37 1dgqA1 LEU 132 HB3 -0.32 -0.02 0.12 -0.04 1.64 1.37 1dgqA1 LEU 132 HG -0.06 0.00 -0.09 -0.04 1.64 1.45 1dgqA1 LEU 132 HD13 0.14 -0.00 -0.10 -0.04 0.93 0.93 1dgqA1 LEU 132 HD23 -0.77 -0.01 -0.37 -0.04 0.89 -0.31 1dgqA1 VAL 133 H 0.02 0.86 0.29 -0.55 8.24 8.85 1dgqA1 VAL 133 HA -0.20 0.09 0.76 -0.75 4.13 4.03 1dgqA1 VAL 133 HB -0.01 0.01 0.16 -0.04 2.12 2.24 1dgqA1 VAL 133 HG13 -0.13 -0.04 -0.31 -0.04 0.97 0.45 1dgqA1 VAL 133 HG23 -0.67 0.03 -0.18 -0.04 0.95 0.09 1dgqA1 PHE 134 H 0.06 0.77 0.28 -0.55 8.34 8.89 1dgqA1 PHE 134 HA 0.21 0.24 0.82 -0.75 4.62 5.14 1dgqA1 PHE 134 HB2 0.11 -0.09 0.32 -0.04 3.15 3.45 1dgqA1 PHE 134 HB3 0.20 -0.03 0.05 -0.04 3.06 3.24 1dgqA1 PHE 134 HD2 0.22 0.04 -0.02 -0.04 7.28 7.48 1dgqA1 PHE 134 HE2 0.07 0.00 -0.08 -0.04 7.38 7.33 1dgqA1 PHE 134 HZ -0.07 0.03 -0.04 -0.04 7.32 7.19 1dgqA1 LEU 135 H 0.29 0.74 0.04 -0.55 8.37 8.90 1dgqA1 LEU 135 HA 0.25 0.18 0.84 -0.75 4.35 4.86 1dgqA1 LEU 135 HB2 0.06 0.01 -0.10 -0.04 1.64 1.58 1dgqA1 LEU 135 HB3 0.10 0.02 0.01 -0.04 1.64 1.73 1dgqA1 LEU 135 HG -0.36 -0.09 -0.12 -0.04 1.64 1.03 1dgqA1 LEU 135 HD13 -0.11 0.04 -0.18 -0.04 0.93 0.64 1dgqA1 LEU 135 HD23 -0.24 0.01 -0.19 -0.04 0.89 0.43 1dgqA1 PHE 136 H 0.48 0.68 0.20 -0.55 8.34 9.15 1dgqA1 PHE 136 HA 0.32 0.11 0.89 -0.75 4.62 5.18 1dgqA1 PHE 136 HB2 0.15 -0.01 0.06 -0.04 3.15 3.31 1dgqA1 PHE 136 HB3 0.19 0.01 -0.09 -0.04 3.06 3.12 1dgqA1 PHE 136 HD2 0.12 0.14 -0.13 -0.04 7.28 7.37 1dgqA1 PHE 136 HE2 -0.26 -0.03 -0.20 -0.04 7.38 6.85 1dgqA1 PHE 136 HZ -0.00 0.03 -0.07 -0.04 7.32 7.24 1dgqA1 ASP 137 H 0.31 0.68 0.44 -0.55 8.40 9.29 1dgqA1 ASP 137 HA -0.78 0.15 0.75 -0.75 4.63 3.99 1dgqA1 ASP 137 HB2 -0.25 0.08 0.25 -0.04 2.71 2.76 1dgqA1 ASP 137 HB3 0.04 -0.11 0.32 -0.04 2.70 2.91 1dgqA1 GLY 138 H -0.35 0.76 0.38 -0.55 8.43 8.67 1dgqA1 GLY 138 HA2 -0.31 0.15 0.67 -0.51 4.01 4.01 1dgqA1 GLY 138 HA3 -0.33 -0.02 0.45 -0.51 4.01 3.60 1dgqA1 SER 139 H -0.17 0.04 0.05 -0.55 8.46 7.84 1dgqA1 SER 139 HA -0.20 -0.04 0.65 -0.75 4.49 4.15 1dgqA1 SER 139 HB2 -0.14 0.20 0.23 -0.04 3.95 4.19 1dgqA1 SER 139 HB3 -0.21 0.07 0.20 -0.04 3.93 3.95 1dgqA1 MET 140 H -0.15 0.69 0.19 -0.55 8.47 8.65 1dgqA1 MET 140 HA -0.22 0.14 0.36 -0.75 4.52 4.04 1dgqA1 MET 140 HB2 -0.10 0.04 0.06 -0.04 2.15 2.10 1dgqA1 MET 140 HB3 -0.13 0.22 -0.05 -0.04 2.03 2.03 1dgqA1 MET 140 HG2 -0.07 0.01 -0.04 -0.04 2.63 2.49 1dgqA1 MET 140 HG3 -0.08 -0.03 0.07 -0.04 2.56 2.48 1dgqA1 MET 140 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.98 1dgqA1 SER 141 H -0.06 -0.01 -0.38 -0.55 8.46 7.46 1dgqA1 SER 141 HA 0.07 0.08 0.34 -0.75 4.49 4.23 1dgqA1 SER 141 HB2 0.06 -0.07 -0.09 -0.04 3.95 3.80 1dgqA1 SER 141 HB3 0.26 0.02 -0.01 -0.04 3.93 4.15 1dgqA1 LEU 142 H -0.02 0.49 -0.31 -0.55 8.37 7.98 1dgqA1 LEU 142 HA 0.04 -0.04 0.61 -0.75 4.35 4.20 1dgqA1 LEU 142 HB2 0.07 0.11 0.01 -0.04 1.64 1.78 1dgqA1 LEU 142 HB3 0.05 -0.00 -0.08 -0.04 1.64 1.56 1dgqA1 LEU 142 HG 0.24 -0.05 -0.05 -0.04 1.64 1.74 1dgqA1 LEU 142 HD13 0.12 -0.04 -0.08 -0.04 0.93 0.89 1dgqA1 LEU 142 HD23 0.22 -0.00 -0.08 -0.04 0.89 0.99 1dgqA1 GLN 143 H -0.08 0.01 0.22 -0.55 8.47 8.07 1dgqA1 GLN 143 HA -0.00 0.34 0.81 -0.75 4.36 4.75 1dgqA1 GLN 143 HB2 -0.04 -0.15 0.10 -0.04 2.15 2.02 1dgqA1 GLN 143 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1dgqA1 GLN 143 HG2 -0.00 0.01 0.03 -0.04 2.40 2.39 1dgqA1 GLN 143 HG3 -0.00 0.00 0.02 -0.04 2.39 2.37 1dgqA1 GLN 143 HE21 0.01 0.33 -0.34 -0.04 6.97 6.93 1dgqA1 GLN 143 HE22 -0.04 0.46 -0.17 -0.04 7.69 7.90 1dgqA1 PRO 144 HA 0.15 0.12 0.25 -0.51 4.44 4.45 1dgqA1 PRO 144 HB2 0.03 -0.03 0.15 -0.04 2.28 2.39 1dgqA1 PRO 144 HB3 0.07 0.10 0.08 -0.04 2.02 2.24 1dgqA1 PRO 144 HG2 0.03 0.09 0.11 -0.04 2.03 2.22 1dgqA1 PRO 144 HG3 0.08 0.11 0.11 -0.04 2.03 2.28 1dgqA1 PRO 144 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1dgqA1 PRO 144 HD3 0.01 0.25 0.24 -0.04 3.65 4.12 1dgqA1 ASP 145 H -0.01 0.18 -0.07 -0.55 8.40 7.97 1dgqA1 ASP 145 HA -0.02 0.11 0.34 -0.75 4.63 4.31 1dgqA1 ASP 145 HB2 -0.02 0.05 0.03 -0.04 2.71 2.73 1dgqA1 ASP 145 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 1dgqA1 GLU 146 H -0.14 0.23 -0.34 -0.55 8.60 7.81 1dgqA1 GLU 146 HA -0.41 0.02 0.39 -0.75 4.29 3.54 1dgqA1 GLU 146 HB2 -0.50 0.07 0.21 -0.04 2.09 1.83 1dgqA1 GLU 146 HB3 -2.27 -0.03 0.09 -0.04 1.99 -0.26 1dgqA1 GLU 146 HG2 -0.39 -0.01 0.05 -0.04 2.34 1.95 1dgqA1 GLU 146 HG3 -0.22 -0.03 0.07 -0.04 2.34 2.12 1dgqA1 PHE 147 H -0.01 0.58 -0.06 -0.55 8.34 8.29 1dgqA1 PHE 147 HA -0.10 0.02 0.42 -0.75 4.62 4.20 1dgqA1 PHE 147 HB2 -0.23 -0.03 -0.01 -0.04 3.15 2.83 1dgqA1 PHE 147 HB3 -0.27 0.13 0.06 -0.04 3.06 2.94 1dgqA1 PHE 147 HD2 -0.23 0.03 0.02 -0.04 7.28 7.06 1dgqA1 PHE 147 HE2 -0.03 0.06 -0.21 -0.04 7.38 7.16 1dgqA1 PHE 147 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.18 1dgqA1 GLN 148 H 0.01 0.69 -0.09 -0.55 8.47 8.54 1dgqA1 GLN 148 HA -0.16 0.03 0.47 -0.75 4.36 3.94 1dgqA1 GLN 148 HB2 -0.03 0.07 0.14 -0.04 2.15 2.28 1dgqA1 GLN 148 HB3 -0.05 -0.02 0.01 -0.04 2.02 1.92 1dgqA1 GLN 148 HG2 0.02 0.11 0.01 -0.04 2.40 2.50 1dgqA1 GLN 148 HG3 -0.01 -0.03 -0.05 -0.04 2.39 2.26 1dgqA1 GLN 148 HE21 -0.07 -0.02 0.02 -0.04 6.97 6.86 1dgqA1 GLN 148 HE22 -0.08 0.05 -0.01 -0.04 7.69 7.61 1dgqA1 LYS 149 H -0.05 0.50 -0.24 -0.55 8.42 8.07 1dgqA1 LYS 149 HA -0.01 0.02 0.56 -0.75 4.32 4.13 1dgqA1 LYS 149 HB2 0.04 0.08 0.19 -0.04 1.87 2.14 1dgqA1 LYS 149 HB3 0.09 -0.02 0.02 -0.04 1.79 1.84 1dgqA1 LYS 149 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 1dgqA1 LYS 149 HG3 -0.01 0.17 0.05 -0.04 1.46 1.63 1dgqA1 LYS 149 HD2 0.10 -0.03 -0.21 -0.04 1.69 1.51 1dgqA1 LYS 149 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 1dgqA1 LYS 149 HE2 -0.02 0.06 -0.28 -0.04 2.99 2.71 1dgqA1 LYS 149 HE3 0.05 -0.07 -0.06 -0.04 2.99 2.88 1dgqA1 ILE 150 H 0.00 0.50 -0.07 -0.55 8.25 8.14 1dgqA1 ILE 150 HA 0.04 -0.02 0.50 -0.75 4.18 3.94 1dgqA1 ILE 150 HB -0.02 0.18 0.22 -0.04 1.89 2.23 1dgqA1 ILE 150 HG12 0.23 0.12 0.06 -0.04 1.49 1.86 1dgqA1 ILE 150 HG13 0.35 -0.00 0.02 -0.04 1.21 1.53 1dgqA1 ILE 150 HG23 0.12 0.00 -0.05 -0.04 0.93 0.97 1dgqA1 ILE 150 HD13 0.27 -0.03 -0.03 -0.04 0.88 1.05 1dgqA1 LEU 151 H -0.28 0.66 -0.07 -0.55 8.37 8.12 1dgqA1 LEU 151 HA -0.43 -0.00 0.42 -0.75 4.35 3.58 1dgqA1 LEU 151 HB2 -0.22 0.12 0.14 -0.04 1.64 1.63 1dgqA1 LEU 151 HB3 -0.26 -0.03 0.00 -0.04 1.64 1.32 1dgqA1 LEU 151 HG -0.55 0.11 -0.07 -0.04 1.64 1.09 1dgqA1 LEU 151 HD13 -0.22 0.00 -0.04 -0.04 0.93 0.62 1dgqA1 LEU 151 HD23 -0.67 -0.03 -0.06 -0.04 0.89 0.08 1dgqA1 ASP 152 H -0.13 0.69 -0.10 -0.55 8.40 8.32 1dgqA1 ASP 152 HA -0.15 -0.01 0.31 -0.75 4.63 4.02 1dgqA1 ASP 152 HB2 -0.08 0.05 0.11 -0.04 2.71 2.75 1dgqA1 ASP 152 HB3 -0.04 0.08 0.18 -0.04 2.70 2.87 1dgqA1 PHE 153 H 0.05 0.65 -0.20 -0.55 8.34 8.29 1dgqA1 PHE 153 HA -0.17 -0.01 0.36 -0.75 4.62 4.05 1dgqA1 PHE 153 HB2 -0.02 -0.06 0.08 -0.04 3.15 3.11 1dgqA1 PHE 153 HB3 -0.10 0.20 0.21 -0.04 3.06 3.32 1dgqA1 PHE 153 HD2 -0.04 0.06 -0.02 -0.04 7.28 7.24 1dgqA1 PHE 153 HE2 0.17 -0.01 -0.12 -0.04 7.38 7.38 1dgqA1 PHE 153 HZ 0.15 0.03 -0.12 -0.04 7.32 7.34 1dgqA1 MET 154 H -0.12 0.49 -0.11 -0.55 8.47 8.19 1dgqA1 MET 154 HA -0.90 0.01 0.36 -0.75 4.52 3.24 1dgqA1 MET 154 HB2 -0.51 0.10 0.15 -0.04 2.15 1.85 1dgqA1 MET 154 HB3 -1.01 -0.02 -0.01 -0.04 2.03 0.95 1dgqA1 MET 154 HG2 -1.19 -0.03 0.01 -0.04 2.63 1.39 1dgqA1 MET 154 HG3 -0.30 0.19 0.08 -0.04 2.56 2.49 1dgqA1 MET 154 HE3 -1.31 0.00 -0.13 -0.04 2.10 0.62 1dgqA1 LYS 155 H -0.30 0.73 -0.09 -0.55 8.42 8.20 1dgqA1 LYS 155 HA -0.22 -0.06 0.33 -0.75 4.32 3.61 1dgqA1 LYS 155 HB2 -0.19 -0.01 -0.00 -0.04 1.87 1.62 1dgqA1 LYS 155 HB3 -0.20 0.12 0.10 -0.04 1.79 1.78 1dgqA1 LYS 155 HG2 -0.14 -0.03 -0.04 -0.04 1.46 1.20 1dgqA1 LYS 155 HG3 -0.13 -0.09 -0.07 -0.04 1.46 1.13 1dgqA1 LYS 155 HD2 -0.11 -0.03 -0.06 -0.04 1.69 1.44 1dgqA1 LYS 155 HD3 -0.13 -0.02 -0.06 -0.04 1.68 1.43 1dgqA1 LYS 155 HE2 -0.21 0.22 -0.09 -0.04 2.99 2.87 1dgqA1 LYS 155 HE3 -0.16 -0.03 -0.26 -0.04 2.99 2.50 1dgqA1 ASP 156 H -0.33 0.66 -0.24 -0.55 8.40 7.94 1dgqA1 ASP 156 HA -0.29 -0.03 0.42 -0.75 4.63 3.97 1dgqA1 ASP 156 HB2 -0.82 0.14 0.20 -0.04 2.71 2.18 1dgqA1 ASP 156 HB3 -1.29 -0.06 0.01 -0.04 2.70 1.32 1dgqA1 VAL 157 H -0.31 0.53 -0.03 -0.55 8.24 7.89 1dgqA1 VAL 157 HA 0.16 -0.02 0.33 -0.75 4.13 3.84 1dgqA1 VAL 157 HB -0.02 0.09 0.14 -0.04 2.12 2.29 1dgqA1 VAL 157 HG13 0.21 -0.00 -0.14 -0.04 0.97 1.01 1dgqA1 VAL 157 HG23 -0.15 0.02 0.02 -0.04 0.95 0.80 1dgqA1 MET 158 H -0.29 0.63 -0.19 -0.55 8.47 8.08 1dgqA1 MET 158 HA -0.77 0.07 0.19 -0.75 4.52 3.26 1dgqA1 MET 158 HB2 -0.24 0.03 0.07 -0.04 2.15 1.97 1dgqA1 MET 158 HB3 -0.19 -0.05 -0.10 -0.04 2.03 1.65 1dgqA1 MET 158 HG2 -1.22 0.02 -0.09 -0.04 2.63 1.29 1dgqA1 MET 158 HG3 -0.39 0.11 -0.05 -0.04 2.56 2.19 1dgqA1 MET 158 HE3 -0.07 -0.01 -0.17 -0.04 2.10 1.81 1dgqA1 LYS 159 H -0.13 0.65 -0.11 -0.55 8.42 8.27 1dgqA1 LYS 159 HA -0.01 0.00 0.46 -0.75 4.32 4.02 1dgqA1 LYS 159 HB2 -0.09 0.09 0.23 -0.04 1.87 2.06 1dgqA1 LYS 159 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.69 1dgqA1 LYS 159 HG2 -0.10 0.11 0.08 -0.04 1.46 1.51 1dgqA1 LYS 159 HG3 -0.08 -0.08 0.01 -0.04 1.46 1.26 1dgqA1 LYS 159 HD2 -0.03 0.03 0.06 -0.04 1.69 1.71 1dgqA1 LYS 159 HD3 -0.03 0.01 0.05 -0.04 1.68 1.66 1dgqA1 LYS 159 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.94 1dgqA1 LYS 159 HE3 -0.07 -0.10 0.02 -0.04 2.99 2.81 1dgqA1 LYS 160 H -0.01 0.63 -0.03 -0.55 8.42 8.46 1dgqA1 LYS 160 HA 0.04 -0.03 0.31 -0.75 4.32 3.89 1dgqA1 LYS 160 HB2 0.13 0.09 0.10 -0.04 1.87 2.15 1dgqA1 LYS 160 HB3 0.07 -0.04 -0.00 -0.04 1.79 1.78 1dgqA1 LYS 160 HG2 0.24 -0.06 -0.01 -0.04 1.46 1.59 1dgqA1 LYS 160 HG3 0.08 -0.03 0.03 -0.04 1.46 1.51 1dgqA1 LYS 160 HD2 -0.01 0.00 0.10 -0.04 1.69 1.75 1dgqA1 LYS 160 HD3 0.15 -0.01 -0.10 -0.04 1.68 1.69 1dgqA1 LYS 160 HE2 -0.17 -0.06 0.00 -0.04 2.99 2.72 1dgqA1 LYS 160 HE3 0.19 -0.03 -0.02 -0.04 2.99 3.08 1dgqA1 LEU 161 H 0.04 0.62 -0.27 -0.55 8.37 8.21 1dgqA1 LEU 161 HA 0.05 0.08 0.67 -0.75 4.35 4.39 1dgqA1 LEU 161 HB2 0.26 0.10 0.09 -0.04 1.64 2.04 1dgqA1 LEU 161 HB3 -0.04 -0.06 0.17 -0.04 1.64 1.67 1dgqA1 LEU 161 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 1dgqA1 LEU 161 HD13 -0.43 -0.03 -0.06 -0.04 0.93 0.37 1dgqA1 LEU 161 HD23 -0.20 0.01 -0.14 -0.04 0.89 0.53 1dgqA1 SER 162 H 0.11 0.43 -0.42 -0.55 8.46 8.03 1dgqA1 SER 162 HA 0.37 0.04 0.56 -0.75 4.49 4.70 1dgqA1 SER 162 HB2 0.09 -0.01 0.26 -0.04 3.95 4.25 1dgqA1 SER 162 HB3 0.11 -0.07 0.20 -0.04 3.93 4.13 1dgqA1 ASN 163 H 0.41 0.76 0.23 -0.55 8.53 9.38 1dgqA1 ASN 163 HA 0.16 0.06 0.49 -0.75 4.76 4.72 1dgqA1 ASN 163 HB2 0.12 0.15 -0.09 -0.04 2.88 3.01 1dgqA1 ASN 163 HB3 0.16 -0.01 -0.04 -0.04 2.79 2.86 1dgqA1 ASN 163 HD21 0.12 -0.00 -0.07 -0.04 7.03 7.04 1dgqA1 ASN 163 HD22 0.07 0.05 -0.00 -0.04 7.74 7.82 1dgqA1 THR 164 H 0.12 0.16 0.12 -0.55 8.28 8.13 1dgqA1 THR 164 HA 0.22 0.10 0.23 -0.75 4.39 4.18 1dgqA1 THR 164 HB 0.05 -0.00 -0.00 -0.04 4.32 4.33 1dgqA1 THR 164 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 1dgqA1 SER 165 H 0.12 0.01 -0.47 -0.55 8.46 7.57 1dgqA1 SER 165 HA -0.04 -0.02 0.43 -0.75 4.49 4.12 1dgqA1 SER 165 HB2 0.10 0.25 -0.01 -0.04 3.95 4.24 1dgqA1 SER 165 HB3 0.06 -0.06 0.03 -0.04 3.93 3.92 1dgqA1 TYR 166 H 0.22 0.43 -0.07 -0.55 8.29 8.31 1dgqA1 TYR 166 HA -0.32 0.15 0.89 -0.75 4.56 4.53 1dgqA1 TYR 166 HB2 -0.02 0.16 0.26 -0.04 3.06 3.43 1dgqA1 TYR 166 HB3 -0.88 -0.07 -0.00 -0.04 2.98 1.99 1dgqA1 TYR 166 HD2 -0.12 -0.07 -0.06 -0.04 7.15 6.86 1dgqA1 TYR 166 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.70 1dgqA1 GLN 167 H -0.44 0.81 0.45 -0.55 8.47 8.74 1dgqA1 GLN 167 HA -0.14 0.09 0.79 -0.75 4.36 4.35 1dgqA1 GLN 167 HB2 -0.29 -0.09 0.23 -0.04 2.15 1.96 1dgqA1 GLN 167 HB3 0.19 -0.09 0.08 -0.04 2.02 2.16 1dgqA1 GLN 167 HG2 0.02 -0.03 0.07 -0.04 2.40 2.41 1dgqA1 GLN 167 HG3 -0.02 0.19 -0.03 -0.04 2.39 2.49 1dgqA1 GLN 167 HE21 -0.31 0.47 0.09 -0.04 6.97 7.18 1dgqA1 GLN 167 HE22 -0.26 -0.15 -0.15 -0.04 7.69 7.09 1dgqA1 PHE 168 H -0.34 0.19 0.16 -0.55 8.34 7.79 1dgqA1 PHE 168 HA -0.02 0.35 1.00 -0.75 4.62 5.19 1dgqA1 PHE 168 HB2 0.19 -0.08 -0.08 -0.04 3.15 3.14 1dgqA1 PHE 168 HB3 0.20 0.01 0.02 -0.04 3.06 3.25 1dgqA1 PHE 168 HD2 -0.87 -0.02 -0.06 -0.04 7.28 6.29 1dgqA1 PHE 168 HE2 0.02 0.13 -0.06 -0.04 7.38 7.42 1dgqA1 PHE 168 HZ 0.07 0.03 -0.10 -0.04 7.32 7.27 1dgqA1 ALA 169 H -0.02 0.72 0.37 -0.55 8.40 8.92 1dgqA1 ALA 169 HA -0.46 0.13 0.37 -0.75 4.34 3.63 1dgqA1 ALA 169 HB3 -0.92 -0.02 -0.01 -0.04 1.41 0.42 1dgqA1 ALA 170 H -0.94 0.72 0.30 -0.55 8.40 7.93 1dgqA1 ALA 170 HA 0.08 0.17 0.82 -0.75 4.34 4.66 1dgqA1 ALA 170 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 1dgqA1 VAL 171 H 0.25 0.82 0.25 -0.55 8.24 9.00 1dgqA1 VAL 171 HA 0.10 0.14 0.93 -0.75 4.13 4.54 1dgqA1 VAL 171 HB 0.13 -0.02 0.06 -0.04 2.12 2.25 1dgqA1 VAL 171 HG13 0.22 0.00 -0.26 -0.04 0.97 0.89 1dgqA1 VAL 171 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.74 1dgqA1 GLN 172 H -0.02 0.70 0.32 -0.55 8.47 8.93 1dgqA1 GLN 172 HA -1.28 0.28 0.86 -0.75 4.36 3.46 1dgqA1 GLN 172 HB2 -0.32 0.01 0.10 -0.04 2.15 1.90 1dgqA1 GLN 172 HB3 -0.14 0.01 0.09 -0.04 2.02 1.94 1dgqA1 GLN 172 HG2 -0.23 -0.04 -0.04 -0.04 2.40 2.06 1dgqA1 GLN 172 HG3 -0.39 0.03 -0.00 -0.04 2.39 1.98 1dgqA1 GLN 172 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1dgqA1 GLN 172 HE22 0.09 0.60 0.01 -0.04 7.69 8.35 1dgqA1 PHE 173 H -0.20 0.57 0.36 -0.55 8.34 8.51 1dgqA1 PHE 173 HA -0.08 0.24 0.59 -0.75 4.62 4.62 1dgqA1 PHE 173 HB2 0.03 0.07 0.03 -0.04 3.15 3.24 1dgqA1 PHE 173 HB3 0.03 0.03 -0.29 -0.04 3.06 2.79 1dgqA1 PHE 173 HD2 0.03 0.14 -0.45 -0.04 7.28 6.95 1dgqA1 PHE 173 HE2 0.11 -0.01 -0.33 -0.04 7.38 7.11 1dgqA1 PHE 173 HZ 0.14 0.01 -0.12 -0.04 7.32 7.30 1dgqA1 SER 174 H 0.06 0.85 0.04 -0.55 8.46 8.87 1dgqA1 SER 174 HA -0.29 0.17 0.22 -0.75 4.49 3.83 1dgqA1 SER 174 HB2 -0.12 0.03 0.02 -0.04 3.95 3.84 1dgqA1 SER 174 HB3 -0.15 -0.09 -0.00 -0.04 3.93 3.65 1dgqA1 THR 175 H -0.07 0.08 0.05 -0.55 8.28 7.78 1dgqA1 THR 175 HA -0.01 -0.03 0.42 -0.75 4.39 4.02 1dgqA1 THR 175 HB -0.08 0.09 0.08 -0.04 4.32 4.37 1dgqA1 THR 175 HG23 -0.05 0.05 -0.03 -0.04 1.22 1.15 1dgqA1 SER 176 H -0.09 -0.00 -0.24 -0.55 8.46 7.58 1dgqA1 SER 176 HA -0.37 0.17 0.67 -0.75 4.49 4.20 1dgqA1 SER 176 HB2 -0.33 0.21 -0.03 -0.04 3.95 3.76 1dgqA1 SER 176 HB3 -0.23 0.04 -0.02 -0.04 3.93 3.68 1dgqA1 TYR 177 H -1.19 0.21 0.13 -0.55 8.29 6.89 1dgqA1 TYR 177 HA 0.02 0.18 0.84 -0.75 4.56 4.85 1dgqA1 TYR 177 HB2 -0.23 0.05 -0.03 -0.04 3.06 2.81 1dgqA1 TYR 177 HB3 -0.05 -0.04 0.01 -0.04 2.98 2.86 1dgqA1 TYR 177 HD2 -0.64 -0.02 -0.21 -0.04 7.15 6.24 1dgqA1 TYR 177 HE2 -0.25 0.02 -0.03 -0.04 6.85 6.54 1dgqA1 LYS 178 H 0.07 0.70 0.14 -0.55 8.42 8.78 1dgqA1 LYS 178 HA 0.00 0.12 0.69 -0.75 4.32 4.38 1dgqA1 LYS 178 HB2 -0.07 -0.00 -0.27 -0.04 1.87 1.49 1dgqA1 LYS 178 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.69 1dgqA1 LYS 178 HG2 -0.16 0.02 -0.32 -0.04 1.46 0.96 1dgqA1 LYS 178 HG3 -0.06 0.05 -0.07 -0.04 1.46 1.34 1dgqA1 LYS 178 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.49 1dgqA1 LYS 178 HD3 -0.08 -0.08 -0.04 -0.04 1.68 1.44 1dgqA1 LYS 178 HE2 -0.09 0.01 0.05 -0.04 2.99 2.91 1dgqA1 LYS 178 HE3 -0.46 0.03 -0.06 -0.04 2.99 2.46 1dgqA1 THR 179 H 0.17 0.16 0.02 -0.55 8.28 8.08 1dgqA1 THR 179 HA 0.10 0.05 0.67 -0.75 4.39 4.46 1dgqA1 THR 179 HB 0.19 0.03 0.09 -0.04 4.32 4.59 1dgqA1 THR 179 HG23 0.04 0.02 -0.26 -0.04 1.22 0.98 1dgqA1 GLU 180 H 0.07 0.54 0.57 -0.55 8.60 9.23 1dgqA1 GLU 180 HA 0.03 0.08 0.63 -0.75 4.29 4.27 1dgqA1 GLU 180 HB2 0.22 0.02 0.16 -0.04 2.09 2.45 1dgqA1 GLU 180 HB3 0.34 0.02 0.03 -0.04 1.99 2.34 1dgqA1 GLU 180 HG2 0.17 -0.04 0.11 -0.04 2.34 2.54 1dgqA1 GLU 180 HG3 0.48 -0.05 -0.03 -0.04 2.34 2.69 1dgqA1 PHE 181 H -0.11 0.38 0.27 -0.55 8.34 8.33 1dgqA1 PHE 181 HA 0.17 0.11 0.50 -0.75 4.62 4.65 1dgqA1 PHE 181 HB2 0.21 -0.05 0.13 -0.04 3.15 3.39 1dgqA1 PHE 181 HB3 0.18 0.29 -0.10 -0.04 3.06 3.39 1dgqA1 PHE 181 HD2 0.18 0.17 -0.27 -0.04 7.28 7.32 1dgqA1 PHE 181 HE2 0.17 0.05 -0.38 -0.04 7.38 7.19 1dgqA1 PHE 181 HZ 0.24 0.04 -0.29 -0.04 7.32 7.27 1dgqA1 ASP 182 H 0.27 0.12 0.19 -0.55 8.40 8.44 1dgqA1 ASP 182 HA -0.33 0.14 0.89 -0.75 4.63 4.57 1dgqA1 ASP 182 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 1dgqA1 ASP 182 HB3 0.04 0.03 0.13 -0.04 2.70 2.86 1dgqA1 PHE 183 H -0.47 0.18 0.10 -0.55 8.34 7.60 1dgqA1 PHE 183 HA 0.19 0.23 0.33 -0.75 4.62 4.61 1dgqA1 PHE 183 HB2 0.02 0.02 0.03 -0.04 3.15 3.18 1dgqA1 PHE 183 HB3 0.04 0.13 -0.03 -0.04 3.06 3.15 1dgqA1 PHE 183 HD2 -0.08 -0.01 -0.42 -0.04 7.28 6.72 1dgqA1 PHE 183 HE2 -0.33 0.04 -0.38 -0.04 7.38 6.67 1dgqA1 PHE 183 HZ -0.89 0.04 -0.28 -0.04 7.32 6.15 1dgqA1 SER 184 H 0.22 0.74 0.20 -0.55 8.46 9.07 1dgqA1 SER 184 HA 0.09 0.07 0.42 -0.75 4.49 4.31 1dgqA1 SER 184 HB2 0.04 -0.00 -0.04 -0.04 3.95 3.91 1dgqA1 SER 184 HB3 0.08 0.06 -0.12 -0.04 3.93 3.90 1dgqA1 ASP 185 H 0.19 0.05 -0.27 -0.55 8.40 7.82 1dgqA1 ASP 185 HA 0.12 0.04 0.47 -0.75 4.63 4.51 1dgqA1 ASP 185 HB2 0.45 0.12 0.23 -0.04 2.71 3.47 1dgqA1 ASP 185 HB3 0.49 0.04 0.08 -0.04 2.70 3.26 1dgqA1 TYR 186 H 0.44 0.63 -0.01 -0.55 8.29 8.80 1dgqA1 TYR 186 HA 0.14 -0.12 0.44 -0.75 4.56 4.27 1dgqA1 TYR 186 HB2 0.42 -0.05 0.08 -0.04 3.06 3.48 1dgqA1 TYR 186 HB3 0.33 0.20 0.30 -0.04 2.98 3.78 1dgqA1 TYR 186 HD2 0.20 -0.04 -0.01 -0.04 7.15 7.26 1dgqA1 TYR 186 HE2 0.19 0.03 -0.09 -0.04 6.85 6.94 1dgqA1 VAL 187 H 0.18 0.67 -0.05 -0.55 8.24 8.50 1dgqA1 VAL 187 HA -0.22 0.01 0.36 -0.75 4.13 3.52 1dgqA1 VAL 187 HB 0.03 0.05 0.20 -0.04 2.12 2.36 1dgqA1 VAL 187 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.78 1dgqA1 VAL 187 HG23 0.17 0.00 0.04 -0.04 0.95 1.13 1dgqA1 LYS 188 H -0.21 0.54 -0.18 -0.55 8.42 8.03 1dgqA1 LYS 188 HA -0.39 0.01 0.47 -0.75 4.32 3.65 1dgqA1 LYS 188 HB2 -0.46 0.00 0.11 -0.04 1.87 1.48 1dgqA1 LYS 188 HB3 -1.01 0.01 0.22 -0.04 1.79 0.97 1dgqA1 LYS 188 HG2 -2.33 0.00 -0.17 -0.04 1.46 -1.08 1dgqA1 LYS 188 HG3 -0.78 -0.02 0.02 -0.04 1.46 0.65 1dgqA1 LYS 188 HD2 -0.84 -0.03 -0.01 -0.04 1.69 0.77 1dgqA1 LYS 188 HD3 -0.94 -0.03 -0.02 -0.04 1.68 0.65 1dgqA1 LYS 188 HE2 -0.30 -0.00 -0.01 -0.04 2.99 2.64 1dgqA1 LYS 188 HE3 -0.26 0.03 -0.04 -0.04 2.99 2.68 1dgqA1 TRP 189 H -0.34 0.63 0.12 -0.55 7.97 7.83 1dgqA1 TRP 189 HA -0.06 0.08 0.49 -0.75 4.62 4.38 1dgqA1 TRP 189 HB2 -0.08 -0.02 0.07 -0.04 3.23 3.15 1dgqA1 TRP 189 HB3 -0.06 -0.08 0.02 -0.04 3.23 3.06 1dgqA1 TRP 189 HD1 0.00 -0.04 0.01 -0.04 7.22 7.15 1dgqA1 TRP 189 HE1 0.02 -0.05 0.02 -0.04 10.20 10.15 1dgqA1 TRP 189 HE3 -0.03 0.04 -0.03 -0.04 7.59 7.53 1dgqA1 TRP 189 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1dgqA1 TRP 189 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.04 1dgqA1 TRP 189 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.10 1dgqA1 LYS 190 H -0.14 0.60 0.09 -0.55 8.42 8.42 1dgqA1 LYS 190 HA -0.31 0.01 0.28 -0.75 4.32 3.54 1dgqA1 LYS 190 HB2 -0.08 0.06 -0.15 -0.04 1.87 1.66 1dgqA1 LYS 190 HB3 -0.10 -0.05 0.13 -0.04 1.79 1.73 1dgqA1 LYS 190 HG2 -0.83 -0.00 -0.04 -0.04 1.46 0.55 1dgqA1 LYS 190 HG3 -0.30 0.18 -0.23 -0.04 1.46 1.07 1dgqA1 LYS 190 HD2 -0.15 0.07 0.00 -0.04 1.69 1.57 1dgqA1 LYS 190 HD3 -0.09 -0.05 -0.04 -0.04 1.68 1.47 1dgqA1 LYS 190 HE2 -0.16 0.02 -0.15 -0.04 2.99 2.66 1dgqA1 LYS 190 HE3 0.01 -0.16 -0.05 -0.04 2.99 2.75 1dgqA1 ASP 191 H 0.05 0.07 -0.32 -0.55 8.40 7.66 1dgqA1 ASP 191 HA 0.01 0.24 0.65 -0.75 4.63 4.78 1dgqA1 ASP 191 HB2 0.02 0.26 -0.09 -0.04 2.71 2.85 1dgqA1 ASP 191 HB3 0.01 -0.07 0.01 -0.04 2.70 2.61 1dgqA1 PRO 192 HA -0.19 0.08 0.23 -0.51 4.44 4.05 1dgqA1 PRO 192 HB2 -0.14 0.00 -0.05 -0.04 2.28 2.05 1dgqA1 PRO 192 HB3 -0.14 0.09 0.01 -0.04 2.02 1.94 1dgqA1 PRO 192 HG2 -0.09 -0.05 0.09 -0.04 2.03 1.93 1dgqA1 PRO 192 HG3 -0.10 0.21 0.06 -0.04 2.03 2.15 1dgqA1 PRO 192 HD2 -0.04 0.14 0.16 -0.04 3.68 3.91 1dgqA1 PRO 192 HD3 -0.01 0.27 -0.03 -0.04 3.65 3.85 1dgqA1 ASP 193 H -0.08 0.20 -0.15 -0.55 8.40 7.82 1dgqA1 ASP 193 HA -0.09 0.07 0.27 -0.75 4.63 4.13 1dgqA1 ASP 193 HB2 -0.07 0.02 0.01 -0.04 2.71 2.63 1dgqA1 ASP 193 HB3 -0.07 0.05 -0.01 -0.04 2.70 2.63 1dgqA1 ALA 194 H -0.09 0.10 -0.39 -0.55 8.40 7.47 1dgqA1 ALA 194 HA -0.14 0.07 0.45 -0.75 4.34 3.96 1dgqA1 ALA 194 HB3 -0.16 0.05 0.05 -0.04 1.41 1.30 1dgqA1 LEU 195 H -0.16 0.51 -0.11 -0.55 8.37 8.06 1dgqA1 LEU 195 HA -0.15 0.03 0.23 -0.75 4.35 3.71 1dgqA1 LEU 195 HB2 -0.56 0.04 0.06 -0.04 1.64 1.13 1dgqA1 LEU 195 HB3 -1.63 -0.06 -0.08 -0.04 1.64 -0.17 1dgqA1 LEU 195 HG -0.07 0.03 -0.02 -0.04 1.64 1.54 1dgqA1 LEU 195 HD13 -0.11 -0.03 -0.24 -0.04 0.93 0.51 1dgqA1 LEU 195 HD23 0.10 0.03 -0.23 -0.04 0.89 0.75 1dgqA1 LEU 196 H -0.11 0.64 -0.29 -0.55 8.37 8.06 1dgqA1 LEU 196 HA 0.17 0.01 0.47 -0.75 4.35 4.24 1dgqA1 LEU 196 HB2 -0.06 0.11 0.02 -0.04 1.64 1.66 1dgqA1 LEU 196 HB3 -0.04 -0.09 0.08 -0.04 1.64 1.55 1dgqA1 LEU 196 HG -0.03 0.05 -0.07 -0.04 1.64 1.54 1dgqA1 LEU 196 HD13 -0.16 -0.04 -0.13 -0.04 0.93 0.56 1dgqA1 LEU 196 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 1dgqA1 LYS 197 H -0.02 0.57 -0.40 -0.55 8.42 8.01 1dgqA1 LYS 197 HA 0.01 0.01 0.33 -0.75 4.32 3.91 1dgqA1 LYS 197 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.81 1dgqA1 LYS 197 HB3 -0.07 0.08 0.20 -0.04 1.79 1.95 1dgqA1 LYS 197 HG2 -0.05 0.09 0.06 -0.04 1.46 1.52 1dgqA1 LYS 197 HG3 -0.03 -0.06 -0.19 -0.04 1.46 1.13 1dgqA1 LYS 197 HD2 -0.13 -0.08 0.00 -0.04 1.69 1.44 1dgqA1 LYS 197 HD3 -0.18 0.01 0.09 -0.04 1.68 1.56 1dgqA1 LYS 197 HE2 -0.27 0.05 -0.03 -0.04 2.99 2.70 1dgqA1 LYS 197 HE3 -0.17 -0.04 -0.03 -0.04 2.99 2.71 1dgqA1 HIS 198 H 0.18 0.21 -0.46 -0.55 8.41 7.80 1dgqA1 HIS 198 HA 0.05 0.04 0.38 -0.75 4.63 4.34 1dgqA1 HIS 198 HB2 0.08 0.02 0.12 -0.04 3.26 3.45 1dgqA1 HIS 198 HB3 0.15 0.01 0.08 -0.04 3.20 3.39 1dgqA1 HIS 198 HD2 0.06 -0.01 0.12 -0.04 6.97 7.10 1dgqA1 HIS 198 HE1 0.09 0.00 0.05 -0.04 7.75 7.85 1dgqA1 VAL 199 H 0.14 0.56 -0.39 -0.55 8.24 8.00 1dgqA1 VAL 199 HA 0.12 -0.08 0.26 -0.75 4.13 3.67 1dgqA1 VAL 199 HB 0.07 0.12 0.13 -0.04 2.12 2.40 1dgqA1 VAL 199 HG13 0.17 -0.05 -0.20 -0.04 0.97 0.85 1dgqA1 VAL 199 HG23 0.18 -0.03 0.03 -0.04 0.95 1.10 1dgqA1 LYS 200 H 0.08 0.19 0.18 -0.55 8.42 8.31 1dgqA1 LYS 200 HA 0.12 0.10 0.74 -0.75 4.32 4.53 1dgqA1 LYS 200 HB2 0.05 -0.04 0.14 -0.04 1.87 1.98 1dgqA1 LYS 200 HB3 0.06 -0.01 0.00 -0.04 1.79 1.80 1dgqA1 LYS 200 HG2 0.08 -0.00 -0.05 -0.04 1.46 1.45 1dgqA1 LYS 200 HG3 0.11 0.21 -0.35 -0.04 1.46 1.39 1dgqA1 LYS 200 HD2 0.10 0.01 -0.03 -0.04 1.69 1.73 1dgqA1 LYS 200 HD3 0.10 -0.01 0.00 -0.04 1.68 1.73 1dgqA1 LYS 200 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1dgqA1 LYS 200 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 1dgqA1 HIS 201 H 0.22 0.17 0.00 -0.55 8.41 8.26 1dgqA1 HIS 201 HA -0.05 -0.04 0.32 -0.75 4.63 4.11 1dgqA1 HIS 201 HB2 0.10 0.01 0.06 -0.04 3.26 3.40 1dgqA1 HIS 201 HB3 -0.08 0.04 0.10 -0.04 3.20 3.21 1dgqA1 HIS 201 HD2 -0.85 -0.09 0.14 -0.04 6.97 6.13 1dgqA1 HIS 201 HE1 -0.31 -0.04 -0.47 -0.04 7.75 6.89 1dgqA1 MET 202 H 0.01 0.07 0.23 -0.55 8.47 8.24 1dgqA1 MET 202 HA -0.07 0.15 0.27 -0.75 4.52 4.11 1dgqA1 MET 202 HB2 -0.11 -0.06 0.04 -0.04 2.15 1.98 1dgqA1 MET 202 HB3 -0.10 -0.11 -0.07 -0.04 2.03 1.70 1dgqA1 MET 202 HG2 -0.05 0.07 -0.05 -0.04 2.63 2.55 1dgqA1 MET 202 HG3 -0.04 0.15 0.03 -0.04 2.56 2.66 1dgqA1 MET 202 HE3 -0.08 -0.01 -0.42 -0.04 2.10 1.55 1dgqA1 LEU 203 H -0.30 0.54 0.14 -0.55 8.37 8.20 1dgqA1 LEU 203 HA -0.35 -0.01 -0.00 -0.75 4.35 3.23 1dgqA1 LEU 203 HB2 -0.23 0.20 -0.00 -0.04 1.64 1.57 1dgqA1 LEU 203 HB3 -0.25 -0.05 0.16 -0.04 1.64 1.45 1dgqA1 LEU 203 HG -0.80 -0.06 -0.45 -0.04 1.64 0.28 1dgqA1 LEU 203 HD13 -0.24 -0.00 -0.06 -0.04 0.93 0.59 1dgqA1 LEU 203 HD23 -0.74 0.00 -0.09 -0.04 0.89 0.03 1dgqA1 LEU 204 H -0.17 0.05 0.06 -0.55 8.37 7.76 1dgqA1 LEU 204 HA -0.10 0.31 0.83 -0.75 4.35 4.64 1dgqA1 LEU 204 HB2 -0.10 -0.32 0.18 -0.04 1.64 1.35 1dgqA1 LEU 204 HB3 -0.08 0.01 0.22 -0.04 1.64 1.75 1dgqA1 LEU 204 HG -0.11 0.11 -0.50 -0.04 1.64 1.10 1dgqA1 LEU 204 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 1dgqA1 LEU 204 HD23 -0.08 0.08 -0.01 -0.04 0.89 0.85 1dgqA1 LEU 205 H -0.07 0.05 0.17 -0.55 8.37 7.97 1dgqA1 LEU 205 HA -0.08 0.20 0.50 -0.75 4.35 4.22 1dgqA1 LEU 205 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 1dgqA1 LEU 205 HB3 -0.04 0.01 0.15 -0.04 1.64 1.72 1dgqA1 LEU 205 HG -0.05 -0.04 0.08 -0.04 1.64 1.59 1dgqA1 LEU 205 HD13 -0.03 0.04 0.03 -0.04 0.93 0.92 1dgqA1 LEU 205 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.81 1dgqA1 THR 206 H -0.00 0.20 -0.08 -0.55 8.28 7.85 1dgqA1 THR 206 HA -0.02 0.16 0.56 -0.75 4.39 4.33 1dgqA1 THR 206 HB 0.03 0.12 0.16 -0.04 4.32 4.58 1dgqA1 THR 206 HG23 0.15 -0.02 -0.06 -0.04 1.22 1.26 1dgqA1 ASN 207 H 0.25 0.82 -0.18 -0.55 8.53 8.88 1dgqA1 ASN 207 HA 0.10 -0.08 0.60 -0.75 4.76 4.63 1dgqA1 ASN 207 HB2 0.07 -0.01 0.19 -0.04 2.88 3.09 1dgqA1 ASN 207 HB3 0.16 0.23 0.10 -0.04 2.79 3.25 1dgqA1 ASN 207 HD21 0.03 0.62 0.22 -0.04 7.03 7.86 1dgqA1 ASN 207 HD22 0.10 -0.03 0.08 -0.04 7.74 7.85 1dgqA1 THR 208 H 0.24 0.41 -0.22 -0.55 8.28 8.17 1dgqA1 THR 208 HA -0.52 0.14 0.19 -0.75 4.39 3.44 1dgqA1 THR 208 HB 0.06 0.01 0.03 -0.04 4.32 4.37 1dgqA1 THR 208 HG23 -0.04 0.05 -0.08 -0.04 1.22 1.11 1dgqA1 PHE 209 H 0.30 -0.04 -0.12 -0.55 8.34 7.93 1dgqA1 PHE 209 HA -0.14 0.21 0.31 -0.75 4.62 4.25 1dgqA1 PHE 209 HB2 -0.09 -0.23 0.13 -0.04 3.15 2.92 1dgqA1 PHE 209 HB3 -0.07 0.21 0.04 -0.04 3.06 3.20 1dgqA1 PHE 209 HD2 -0.24 -0.13 -0.22 -0.04 7.28 6.65 1dgqA1 PHE 209 HE2 -1.03 0.07 -0.17 -0.04 7.38 6.21 1dgqA1 PHE 209 HZ -0.03 0.11 -0.11 -0.04 7.32 7.25 1dgqA1 GLY 210 H 0.14 -0.01 -0.16 -0.55 8.43 7.86 1dgqA1 GLY 210 HA2 0.11 0.09 0.44 -0.51 4.01 4.13 1dgqA1 GLY 210 HA3 0.16 0.09 0.30 -0.51 4.01 4.06 1dgqA1 ALA 211 H 0.07 0.48 -0.33 -0.55 8.40 8.07 1dgqA1 ALA 211 HA 0.13 -0.01 0.35 -0.75 4.34 4.06 1dgqA1 ALA 211 HB3 -0.12 0.02 -0.03 -0.04 1.41 1.24 1dgqA1 ILE 212 H -0.09 0.58 -0.12 -0.55 8.25 8.07 1dgqA1 ILE 212 HA -0.06 0.03 0.45 -0.75 4.18 3.86 1dgqA1 ILE 212 HB -0.16 0.06 0.24 -0.04 1.89 1.98 1dgqA1 ILE 212 HG12 -0.10 0.03 -0.02 -0.04 1.49 1.36 1dgqA1 ILE 212 HG13 -0.18 0.00 0.02 -0.04 1.21 1.01 1dgqA1 ILE 212 HG23 -0.13 0.00 -0.08 -0.04 0.93 0.69 1dgqA1 ILE 212 HD13 -0.27 -0.03 -0.15 -0.04 0.88 0.39 1dgqA1 ASN 213 H -0.02 0.63 -0.05 -0.55 8.53 8.54 1dgqA1 ASN 213 HA -0.03 -0.00 0.36 -0.75 4.76 4.33 1dgqA1 ASN 213 HB2 0.02 0.08 0.16 -0.04 2.88 3.10 1dgqA1 ASN 213 HB3 0.00 -0.01 -0.04 -0.04 2.79 2.70 1dgqA1 ASN 213 HD21 0.02 0.51 0.12 -0.04 7.03 7.65 1dgqA1 ASN 213 HD22 0.03 0.27 -0.04 -0.04 7.74 7.96 1dgqA1 TYR 214 H -0.03 0.65 -0.14 -0.55 8.29 8.21 1dgqA1 TYR 214 HA -0.29 0.00 0.38 -0.75 4.56 3.91 1dgqA1 TYR 214 HB2 -1.23 0.02 0.09 -0.04 3.06 1.90 1dgqA1 TYR 214 HB3 -0.50 0.13 0.18 -0.04 2.98 2.76 1dgqA1 TYR 214 HD2 -0.35 0.03 -0.05 -0.04 7.15 6.74 1dgqA1 TYR 214 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.71 1dgqA1 VAL 215 H -0.04 0.68 -0.14 -0.55 8.24 8.19 1dgqA1 VAL 215 HA -0.29 -0.10 0.36 -0.75 4.13 3.34 1dgqA1 VAL 215 HB 0.01 0.15 0.18 -0.04 2.12 2.43 1dgqA1 VAL 215 HG13 0.11 -0.00 -0.17 -0.04 0.97 0.86 1dgqA1 VAL 215 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.85 1dgqA1 ALA 216 H -0.00 0.66 -0.16 -0.55 8.40 8.35 1dgqA1 ALA 216 HA 0.09 0.01 0.26 -0.75 4.34 3.95 1dgqA1 ALA 216 HB3 -0.04 0.06 -0.08 -0.04 1.41 1.31 1dgqA1 THR 217 H -0.07 0.42 -0.28 -0.55 8.28 7.79 1dgqA1 THR 217 HA -0.02 0.14 0.53 -0.75 4.39 4.28 1dgqA1 THR 217 HB -0.03 -0.05 -0.03 -0.04 4.32 4.17 1dgqA1 THR 217 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.09 1dgqA1 GLU 218 H -0.25 0.61 0.11 -0.55 8.60 8.52 1dgqA1 GLU 218 HA -0.11 0.09 0.51 -0.75 4.29 4.02 1dgqA1 GLU 218 HB2 -0.98 0.01 0.05 -0.04 2.09 1.12 1dgqA1 GLU 218 HB3 -0.24 -0.05 -0.02 -0.04 1.99 1.64 1dgqA1 GLU 218 HG2 -0.19 0.04 0.08 -0.04 2.34 2.23 1dgqA1 GLU 218 HG3 0.01 -0.07 -0.00 -0.04 2.34 2.24 1dgqA1 VAL 219 H -0.36 0.31 0.10 -0.55 8.24 7.75 1dgqA1 VAL 219 HA -0.21 0.01 0.41 -0.75 4.13 3.58 1dgqA1 VAL 219 HB -0.31 0.13 0.14 -0.04 2.12 2.03 1dgqA1 VAL 219 HG13 -0.51 -0.02 -0.14 -0.04 0.97 0.26 1dgqA1 VAL 219 HG23 -0.44 -0.02 -0.09 -0.04 0.95 0.36 1dgqA1 PHE 220 H 0.09 0.60 -0.12 -0.55 8.34 8.35 1dgqA1 PHE 220 HA 0.21 -0.01 0.41 -0.75 4.62 4.48 1dgqA1 PHE 220 HB2 -0.03 0.26 0.11 -0.04 3.15 3.45 1dgqA1 PHE 220 HB3 -0.02 -0.00 0.09 -0.04 3.06 3.08 1dgqA1 PHE 220 HD2 -0.04 0.03 -0.24 -0.04 7.28 6.98 1dgqA1 PHE 220 HE2 -0.03 -0.00 -0.14 -0.04 7.38 7.17 1dgqA1 PHE 220 HZ 0.02 0.15 -0.42 -0.04 7.32 7.02 1dgqA1 ARG 221 H 0.15 0.60 0.04 -0.55 8.46 8.70 1dgqA1 ARG 221 HA 0.06 0.17 0.76 -0.75 4.34 4.58 1dgqA1 ARG 221 HB2 0.04 0.02 0.01 -0.04 1.90 1.93 1dgqA1 ARG 221 HB3 0.03 -0.18 0.02 -0.04 1.80 1.62 1dgqA1 ARG 221 HG2 0.02 0.06 -0.05 -0.04 1.67 1.66 1dgqA1 ARG 221 HG3 0.01 0.06 -0.64 -0.04 1.67 1.06 1dgqA1 ARG 221 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 1dgqA1 ARG 221 HD3 0.01 -0.14 0.02 -0.04 3.22 3.07 1dgqA1 GLU 222 H 0.02 0.26 0.14 -0.55 8.60 8.48 1dgqA1 GLU 222 HA 0.00 0.19 0.31 -0.75 4.29 4.04 1dgqA1 GLU 222 HB2 0.00 -0.05 0.15 -0.04 2.09 2.15 1dgqA1 GLU 222 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.97 1dgqA1 GLU 222 HG2 -0.02 -0.02 0.07 -0.04 2.34 2.33 1dgqA1 GLU 222 HG3 -0.02 0.14 0.08 -0.04 2.34 2.50 1dgqA1 GLU 223 H 0.02 0.12 -0.13 -0.55 8.60 8.07 1dgqA1 GLU 223 HA 0.02 0.10 0.38 -0.75 4.29 4.04 1dgqA1 GLU 223 HB2 0.03 0.04 0.01 -0.04 2.09 2.13 1dgqA1 GLU 223 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 1dgqA1 GLU 223 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1dgqA1 GLU 223 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 1dgqA1 LEU 224 H 0.07 0.25 -0.42 -0.55 8.37 7.72 1dgqA1 LEU 224 HA 0.07 0.10 0.69 -0.75 4.35 4.46 1dgqA1 LEU 224 HB2 0.09 0.21 0.19 -0.04 1.64 2.09 1dgqA1 LEU 224 HB3 0.05 -0.16 0.22 -0.04 1.64 1.70 1dgqA1 LEU 224 HG 0.03 -0.04 0.00 -0.04 1.64 1.60 1dgqA1 LEU 224 HD13 -0.02 0.02 0.06 -0.04 0.93 0.95 1dgqA1 LEU 224 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 1dgqA1 GLY 225 H 0.09 0.43 -0.36 -0.55 8.43 8.03 1dgqA1 GLY 225 HA2 0.06 0.14 0.22 -0.51 4.01 3.92 1dgqA1 GLY 225 HA3 0.16 -0.06 0.54 -0.51 4.01 4.15 1dgqA1 ALA 226 H 0.10 0.48 -0.07 -0.55 8.40 8.35 1dgqA1 ALA 226 HA -0.70 0.09 0.45 -0.75 4.34 3.43 1dgqA1 ALA 226 HB3 0.04 -0.01 -0.20 -0.04 1.41 1.20 1dgqA1 ARG 227 H -0.26 0.25 0.13 -0.55 8.46 8.02 1dgqA1 ARG 227 HA -0.08 0.08 0.44 -0.75 4.34 4.02 1dgqA1 ARG 227 HB2 -0.15 0.02 0.07 -0.04 1.90 1.81 1dgqA1 ARG 227 HB3 -0.09 -0.05 -0.01 -0.04 1.80 1.61 1dgqA1 ARG 227 HG2 -0.06 -0.03 -0.02 -0.04 1.67 1.52 1dgqA1 ARG 227 HG3 -0.09 0.11 0.01 -0.04 1.67 1.65 1dgqA1 ARG 227 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.07 1dgqA1 ARG 227 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1dgqA1 PRO 228 HA -0.07 0.12 0.20 -0.51 4.44 4.18 1dgqA1 PRO 228 HB2 -0.05 0.05 0.00 -0.04 2.28 2.25 1dgqA1 PRO 228 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 1dgqA1 PRO 228 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 1dgqA1 PRO 228 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 1dgqA1 PRO 228 HD2 -0.06 0.07 0.20 -0.04 3.68 3.86 1dgqA1 PRO 228 HD3 -0.05 0.16 0.25 -0.04 3.65 3.97 1dgqA1 ASP 229 H -0.07 0.03 -0.22 -0.55 8.40 7.59 1dgqA1 ASP 229 HA -0.07 0.13 0.46 -0.75 4.63 4.40 1dgqA1 ASP 229 HB2 -0.06 0.06 0.12 -0.04 2.71 2.79 1dgqA1 ASP 229 HB3 -0.06 -0.06 0.06 -0.04 2.70 2.60 1dgqA1 ALA 230 H -0.12 0.36 -0.63 -0.55 8.40 7.46 1dgqA1 ALA 230 HA -0.16 0.13 0.38 -0.75 4.34 3.94 1dgqA1 ALA 230 HB3 -0.21 -0.05 -0.18 -0.04 1.41 0.92 1dgqA1 THR 231 H -0.16 0.72 0.24 -0.55 8.28 8.52 1dgqA1 THR 231 HA -0.10 0.08 0.57 -0.75 4.39 4.19 1dgqA1 THR 231 HB -0.13 -0.16 0.24 -0.04 4.32 4.23 1dgqA1 THR 231 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 1dgqA1 LYS 232 H -0.12 0.20 0.18 -0.55 8.42 8.14 1dgqA1 LYS 232 HA 0.01 0.10 0.40 -0.75 4.32 4.07 1dgqA1 LYS 232 HB2 -0.25 0.00 0.29 -0.04 1.87 1.87 1dgqA1 LYS 232 HB3 -0.62 -0.07 0.13 -0.04 1.79 1.19 1dgqA1 LYS 232 HG2 -0.17 0.27 0.10 -0.04 1.46 1.62 1dgqA1 LYS 232 HG3 -0.25 -0.02 0.06 -0.04 1.46 1.20 1dgqA1 LYS 232 HD2 -0.23 -0.01 -0.02 -0.04 1.69 1.38 1dgqA1 LYS 232 HD3 -0.72 -0.08 -0.03 -0.04 1.68 0.81 1dgqA1 LYS 232 HE2 0.06 -0.12 -0.17 -0.04 2.99 2.71 1dgqA1 LYS 232 HE3 0.00 -0.05 -0.19 -0.04 2.99 2.71 1dgqA1 VAL 233 H 0.10 0.74 0.38 -0.55 8.24 8.91 1dgqA1 VAL 233 HA 0.06 0.08 0.72 -0.75 4.13 4.23 1dgqA1 VAL 233 HB 0.02 0.01 0.06 -0.04 2.12 2.18 1dgqA1 VAL 233 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.91 1dgqA1 VAL 233 HG23 0.02 0.02 -0.19 -0.04 0.95 0.76 1dgqA1 LEU 234 H 0.11 0.74 0.27 -0.55 8.37 8.94 1dgqA1 LEU 234 HA 0.17 0.13 0.91 -0.75 4.35 4.80 1dgqA1 LEU 234 HB2 0.28 0.01 -0.17 -0.04 1.64 1.72 1dgqA1 LEU 234 HB3 0.08 0.07 -0.14 -0.04 1.64 1.61 1dgqA1 LEU 234 HG 0.07 -0.05 -0.07 -0.04 1.64 1.55 1dgqA1 LEU 234 HD13 0.10 -0.01 -0.18 -0.04 0.93 0.80 1dgqA1 LEU 234 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1dgqA1 ILE 235 H 0.14 0.66 0.17 -0.55 8.25 8.67 1dgqA1 ILE 235 HA 0.30 0.23 0.88 -0.75 4.18 4.83 1dgqA1 ILE 235 HB 0.35 -0.05 0.07 -0.04 1.89 2.23 1dgqA1 ILE 235 HG12 0.23 0.04 -0.19 -0.04 1.49 1.53 1dgqA1 ILE 235 HG13 0.10 0.01 -0.15 -0.04 1.21 1.12 1dgqA1 ILE 235 HG23 0.37 -0.02 -0.22 -0.04 0.93 1.03 1dgqA1 ILE 235 HD13 0.08 0.01 -0.10 -0.04 0.88 0.82 1dgqA1 ILE 236 H 0.21 0.93 0.35 -0.55 8.25 9.19 1dgqA1 ILE 236 HA 0.21 0.19 0.73 -0.75 4.18 4.56 1dgqA1 ILE 236 HB 0.14 0.01 0.24 -0.04 1.89 2.23 1dgqA1 ILE 236 HG12 0.02 -0.08 -0.05 -0.04 1.49 1.33 1dgqA1 ILE 236 HG13 0.10 0.18 -0.04 -0.04 1.21 1.40 1dgqA1 ILE 236 HG23 0.16 -0.04 -0.13 -0.04 0.93 0.87 1dgqA1 ILE 236 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 1dgqA1 ILE 237 H 0.36 0.74 0.30 -0.55 8.25 9.10 1dgqA1 ILE 237 HA 0.15 0.17 0.99 -0.75 4.18 4.74 1dgqA1 ILE 237 HB 0.29 -0.14 0.20 -0.04 1.89 2.20 1dgqA1 ILE 237 HG12 0.20 0.06 -0.37 -0.04 1.49 1.35 1dgqA1 ILE 237 HG13 0.36 0.09 -0.21 -0.04 1.21 1.41 1dgqA1 ILE 237 HG23 -0.04 -0.00 0.00 -0.04 0.93 0.85 1dgqA1 ILE 237 HD13 0.13 -0.00 -0.06 -0.04 0.88 0.90 1dgqA1 THR 238 H 0.17 0.79 0.30 -0.55 8.28 9.00 1dgqA1 THR 238 HA 0.26 0.01 0.83 -0.75 4.39 4.73 1dgqA1 THR 238 HB 0.50 0.08 -0.11 -0.04 4.32 4.76 1dgqA1 THR 238 HG23 0.33 0.01 -0.12 -0.04 1.22 1.40 1dgqA1 ASP 239 H 0.24 0.14 0.21 -0.55 8.40 8.44 1dgqA1 ASP 239 HA 0.32 0.15 0.92 -0.75 4.63 5.26 1dgqA1 ASP 239 HB2 0.24 -0.04 0.13 -0.04 2.71 3.00 1dgqA1 ASP 239 HB3 0.32 0.04 0.05 -0.04 2.70 3.07 1dgqA1 GLY 240 H 0.24 0.06 0.01 -0.55 8.43 8.19 1dgqA1 GLY 240 HA2 -0.51 0.10 0.72 -0.51 4.01 3.81 1dgqA1 GLY 240 HA3 -0.22 0.03 0.24 -0.51 4.01 3.55 1dgqA1 GLU 241 H -0.33 0.12 0.09 -0.55 8.60 7.93 1dgqA1 GLU 241 HA 0.45 0.10 0.44 -0.75 4.29 4.53 1dgqA1 GLU 241 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.02 1dgqA1 GLU 241 HB3 0.17 0.07 -0.02 -0.04 1.99 2.17 1dgqA1 GLU 241 HG2 0.07 0.08 -0.01 -0.04 2.34 2.45 1dgqA1 GLU 241 HG3 -0.31 -0.04 0.01 -0.04 2.34 1.95 1dgqA1 ALA 242 H 0.45 0.19 0.10 -0.55 8.40 8.60 1dgqA1 ALA 242 HA 0.15 0.09 0.57 -0.75 4.34 4.40 1dgqA1 ALA 242 HB3 -0.18 -0.02 0.16 -0.04 1.41 1.33 1dgqA1 THR 243 H 0.05 0.49 0.43 -0.55 8.28 8.70 1dgqA1 THR 243 HA -0.03 0.13 0.26 -0.75 4.39 4.00 1dgqA1 THR 243 HB -0.03 0.08 0.05 -0.04 4.32 4.38 1dgqA1 THR 243 HG23 -0.03 0.06 0.04 -0.04 1.22 1.25 1dgqA1 ASP 244 H -0.06 -0.08 -0.28 -0.55 8.40 7.43 1dgqA1 ASP 244 HA -0.08 0.23 0.61 -0.75 4.63 4.64 1dgqA1 ASP 244 HB2 0.00 0.05 0.09 -0.04 2.71 2.82 1dgqA1 ASP 244 HB3 -0.03 -0.30 0.16 -0.04 2.70 2.49 1dgqA1 SER 245 H -0.60 -0.16 -0.01 -0.55 8.46 7.15 1dgqA1 SER 245 HA -2.75 -0.04 0.24 -0.75 4.49 1.18 1dgqA1 SER 245 HB2 -0.31 0.17 -0.17 -0.04 3.95 3.60 1dgqA1 SER 245 HB3 -0.44 0.03 0.15 -0.04 3.93 3.62 1dgqA1 GLY 246 H -0.25 -0.18 -0.29 -0.55 8.43 7.17 1dgqA1 GLY 246 HA2 -0.04 0.19 0.42 -0.51 4.01 4.07 1dgqA1 GLY 246 HA3 0.03 -0.06 0.28 -0.51 4.01 3.75 1dgqA1 ASN 247 H 0.26 0.20 0.14 -0.55 8.53 8.58 1dgqA1 ASN 247 HA 0.23 0.21 0.41 -0.75 4.76 4.85 1dgqA1 ASN 247 HB2 0.07 0.05 0.16 -0.04 2.88 3.12 1dgqA1 ASN 247 HB3 0.07 0.08 -0.17 -0.04 2.79 2.73 1dgqA1 ASN 247 HD21 0.07 -0.03 -0.07 -0.04 7.03 6.96 1dgqA1 ASN 247 HD22 0.03 0.01 -0.14 -0.04 7.74 7.60 1dgqA1 ILE 248 H 0.00 0.21 0.11 -0.55 8.25 8.02 1dgqA1 ILE 248 HA -0.08 0.09 0.36 -0.75 4.18 3.80 1dgqA1 ILE 248 HB -0.21 0.03 0.14 -0.04 1.89 1.81 1dgqA1 ILE 248 HG12 -0.44 -0.04 -0.11 -0.04 1.49 0.86 1dgqA1 ILE 248 HG13 -0.14 0.00 -0.14 -0.04 1.21 0.89 1dgqA1 ILE 248 HG23 -0.66 0.00 -0.10 -0.04 0.93 0.13 1dgqA1 ILE 248 HD13 -0.18 0.06 -0.01 -0.04 0.88 0.72 1dgqA1 ASP 249 H -0.01 0.08 0.09 -0.55 8.40 8.02 1dgqA1 ASP 249 HA -0.04 0.16 0.39 -0.75 4.63 4.40 1dgqA1 ASP 249 HB2 -0.00 0.02 0.15 -0.04 2.71 2.84 1dgqA1 ASP 249 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 1dgqA1 ALA 250 H -0.03 -0.00 -0.23 -0.55 8.40 7.59 1dgqA1 ALA 250 HA -0.04 0.09 0.33 -0.75 4.34 3.97 1dgqA1 ALA 250 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1dgqA1 ALA 251 H -0.08 0.37 -0.64 -0.55 8.40 7.51 1dgqA1 ALA 251 HA -0.12 0.16 0.72 -0.75 4.34 4.35 1dgqA1 ALA 251 HB3 -0.09 0.01 -0.01 -0.04 1.41 1.28 1dgqA1 LYS 252 H -0.08 0.53 -0.08 -0.55 8.42 8.23 1dgqA1 LYS 252 HA -0.09 0.07 0.31 -0.75 4.32 3.85 1dgqA1 LYS 252 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 1dgqA1 LYS 252 HB3 -0.06 -0.07 0.22 -0.04 1.79 1.84 1dgqA1 LYS 252 HG2 -0.07 0.06 0.11 -0.04 1.46 1.52 1dgqA1 LYS 252 HG3 -0.07 0.01 -0.09 -0.04 1.46 1.27 1dgqA1 LYS 252 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.59 1dgqA1 LYS 252 HD3 -0.04 -0.06 0.08 -0.04 1.68 1.63 1dgqA1 LYS 252 HE2 -0.03 -0.06 -0.00 -0.04 2.99 2.85 1dgqA1 LYS 252 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1dgqA1 ASP 253 H -0.11 0.08 -0.30 -0.55 8.40 7.52 1dgqA1 ASP 253 HA -0.11 0.08 0.55 -0.75 4.63 4.40 1dgqA1 ASP 253 HB2 -0.13 0.02 0.00 -0.04 2.71 2.56 1dgqA1 ASP 253 HB3 -0.12 0.02 0.08 -0.04 2.70 2.64 1dgqA1 ILE 254 H -0.17 0.46 -0.26 -0.55 8.25 7.73 1dgqA1 ILE 254 HA -0.27 0.13 0.66 -0.75 4.18 3.95 1dgqA1 ILE 254 HB -0.18 0.06 0.11 -0.04 1.89 1.84 1dgqA1 ILE 254 HG12 -0.52 0.05 -0.02 -0.04 1.49 0.95 1dgqA1 ILE 254 HG13 -0.26 -0.11 0.02 -0.04 1.21 0.83 1dgqA1 ILE 254 HG23 -0.28 -0.03 -0.17 -0.04 0.93 0.41 1dgqA1 ILE 254 HD13 -0.42 -0.00 0.02 -0.04 0.88 0.43 1dgqA1 ILE 255 H -0.15 0.74 0.31 -0.55 8.25 8.60 1dgqA1 ILE 255 HA -0.34 0.10 0.50 -0.75 4.18 3.68 1dgqA1 ILE 255 HB -0.03 -0.14 0.23 -0.04 1.89 1.90 1dgqA1 ILE 255 HG12 -0.12 0.15 0.02 -0.04 1.49 1.51 1dgqA1 ILE 255 HG13 -0.06 -0.04 -0.06 -0.04 1.21 1.01 1dgqA1 ILE 255 HG23 -0.41 -0.01 -0.14 -0.04 0.93 0.33 1dgqA1 ILE 255 HD13 -0.21 0.02 -0.11 -0.04 0.88 0.54 1dgqA1 ARG 256 H -0.20 0.38 0.19 -0.55 8.46 8.28 1dgqA1 ARG 256 HA 0.01 0.19 0.73 -0.75 4.34 4.52 1dgqA1 ARG 256 HB2 -0.09 -0.01 0.18 -0.04 1.90 1.94 1dgqA1 ARG 256 HB3 -0.02 -0.09 -0.07 -0.04 1.80 1.58 1dgqA1 ARG 256 HG2 -0.08 -0.05 -0.04 -0.04 1.67 1.45 1dgqA1 ARG 256 HG3 -0.05 -0.08 -0.03 -0.04 1.67 1.47 1dgqA1 ARG 256 HD2 -0.11 -0.15 -0.06 -0.04 3.22 2.86 1dgqA1 ARG 256 HD3 -0.12 0.21 -0.01 -0.04 3.22 3.26 1dgqA1 TYR 257 H 0.19 0.71 0.37 -0.55 8.29 9.01 1dgqA1 TYR 257 HA 0.28 0.15 0.80 -0.75 4.56 5.03 1dgqA1 TYR 257 HB2 0.23 0.01 0.03 -0.04 3.06 3.29 1dgqA1 TYR 257 HB3 0.18 -0.14 0.06 -0.04 2.98 3.03 1dgqA1 TYR 257 HD2 0.25 -0.08 -0.17 -0.04 7.15 7.11 1dgqA1 TYR 257 HE2 -0.03 -0.06 -0.15 -0.04 6.85 6.57 1dgqA1 ILE 258 H -0.22 0.85 0.30 -0.55 8.25 8.63 1dgqA1 ILE 258 HA 0.14 0.24 0.98 -0.75 4.18 4.78 1dgqA1 ILE 258 HB 0.03 0.05 -0.28 -0.04 1.89 1.65 1dgqA1 ILE 258 HG12 -0.12 -0.07 -0.37 -0.04 1.49 0.88 1dgqA1 ILE 258 HG13 0.08 0.05 -0.04 -0.04 1.21 1.25 1dgqA1 ILE 258 HG23 -0.18 0.01 -0.07 -0.04 0.93 0.65 1dgqA1 ILE 258 HD13 0.16 -0.03 -0.11 -0.04 0.88 0.86 1dgqA1 ILE 259 H 0.11 0.76 0.31 -0.55 8.25 8.87 1dgqA1 ILE 259 HA 0.01 0.29 0.95 -0.75 4.18 4.67 1dgqA1 ILE 259 HB 0.01 -0.12 0.26 -0.04 1.89 2.00 1dgqA1 ILE 259 HG12 0.15 0.06 -0.11 -0.04 1.49 1.54 1dgqA1 ILE 259 HG13 0.23 0.03 -0.21 -0.04 1.21 1.22 1dgqA1 ILE 259 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1dgqA1 ILE 259 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.58 1dgqA1 GLY 260 H -0.14 0.69 0.15 -0.55 8.43 8.58 1dgqA1 GLY 260 HA2 -0.45 0.19 0.72 -0.51 4.01 3.97 1dgqA1 GLY 260 HA3 -0.55 -0.02 0.28 -0.51 4.01 3.22 1dgqA1 ILE 261 H 0.17 0.70 0.31 -0.55 8.25 8.88 1dgqA1 ILE 261 HA -0.09 0.24 0.48 -0.75 4.18 4.06 1dgqA1 ILE 261 HB -0.15 -0.16 0.08 -0.04 1.89 1.62 1dgqA1 ILE 261 HG12 0.04 0.17 -0.33 -0.04 1.49 1.32 1dgqA1 ILE 261 HG13 -0.16 -0.06 -0.15 -0.04 1.21 0.80 1dgqA1 ILE 261 HG23 -1.05 0.02 -0.15 -0.04 0.93 -0.29 1dgqA1 ILE 261 HD13 -0.16 0.00 -0.18 -0.04 0.88 0.50 1dgqA1 GLY 262 H -0.07 0.70 0.00 -0.55 8.43 8.52 1dgqA1 GLY 262 HA2 0.10 0.00 -0.26 -0.51 4.01 3.35 1dgqA1 GLY 262 HA3 0.02 0.07 0.22 -0.51 4.01 3.81 1dgqA1 LYS 263 H 0.07 0.52 -0.26 -0.55 8.42 8.19 1dgqA1 LYS 263 HA -0.02 0.22 0.85 -0.75 4.32 4.62 1dgqA1 LYS 263 HB2 0.18 -0.01 0.19 -0.04 1.87 2.19 1dgqA1 LYS 263 HB3 0.05 0.06 0.09 -0.04 1.79 1.95 1dgqA1 LYS 263 HG2 -0.08 -0.08 -0.18 -0.04 1.46 1.08 1dgqA1 LYS 263 HG3 0.29 -0.01 -0.01 -0.04 1.46 1.68 1dgqA1 LYS 263 HD2 -0.01 0.18 -0.41 -0.04 1.69 1.42 1dgqA1 LYS 263 HD3 0.02 -0.14 -0.04 -0.04 1.68 1.48 1dgqA1 LYS 263 HE2 0.06 0.05 0.07 -0.04 2.99 3.13 1dgqA1 LYS 263 HE3 0.12 0.01 0.03 -0.04 2.99 3.11 1dgqA1 HIS 264 H 0.11 0.48 0.32 -0.55 8.41 8.77 1dgqA1 HIS 264 HA -0.13 0.17 0.82 -0.75 4.63 4.74 1dgqA1 HIS 264 HB2 -0.54 0.08 0.28 -0.04 3.26 3.05 1dgqA1 HIS 264 HB3 -0.30 -0.04 0.19 -0.04 3.20 3.00 1dgqA1 HIS 264 HD2 -0.03 0.07 -0.02 -0.04 6.97 6.95 1dgqA1 HIS 264 HE1 -0.04 0.04 -0.01 -0.04 7.75 7.71 1dgqA1 PHE 265 H 0.02 0.25 -0.00 -0.55 8.34 8.06 1dgqA1 PHE 265 HA 0.06 0.12 0.56 -0.75 4.62 4.61 1dgqA1 PHE 265 HB2 0.03 0.14 -0.41 -0.04 3.15 2.86 1dgqA1 PHE 265 HB3 0.03 0.01 -0.05 -0.04 3.06 3.01 1dgqA1 PHE 265 HD2 0.06 0.10 -0.34 -0.04 7.28 7.05 1dgqA1 PHE 265 HE2 0.12 -0.04 -0.43 -0.04 7.38 6.99 1dgqA1 PHE 265 HZ 0.24 0.08 -0.42 -0.04 7.32 7.18 1dgqA1 GLN 266 H 0.02 0.15 -0.86 -0.55 8.47 7.23 1dgqA1 GLN 266 HA 0.05 0.10 0.50 -0.75 4.36 4.25 1dgqA1 GLN 266 HB2 -0.01 0.17 -0.21 -0.04 2.15 2.06 1dgqA1 GLN 266 HB3 -0.01 -0.03 -0.09 -0.04 2.02 1.84 1dgqA1 GLN 266 HG2 0.01 -0.07 0.03 -0.04 2.40 2.33 1dgqA1 GLN 266 HG3 0.01 0.05 0.10 -0.04 2.39 2.52 1dgqA1 GLN 266 HE21 -0.01 0.61 0.30 -0.04 6.97 7.83 1dgqA1 GLN 266 HE22 -0.01 -0.11 0.11 -0.04 7.69 7.64 1dgqA1 THR 267 H 0.02 0.14 -0.32 -0.55 8.28 7.58 1dgqA1 THR 267 HA 0.02 0.10 0.44 -0.75 4.39 4.20 1dgqA1 THR 267 HB 0.02 -0.12 0.00 -0.04 4.32 4.18 1dgqA1 THR 267 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.20 1dgqA1 LYS 268 H 0.03 0.25 0.16 -0.55 8.42 8.31 1dgqA1 LYS 268 HA 0.05 0.12 0.31 -0.75 4.32 4.05 1dgqA1 LYS 268 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 1dgqA1 LYS 268 HB3 0.02 -0.06 0.13 -0.04 1.79 1.84 1dgqA1 LYS 268 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1dgqA1 LYS 268 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.26 1dgqA1 LYS 268 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 1dgqA1 LYS 268 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1dgqA1 LYS 268 HE2 0.03 0.01 0.02 -0.04 2.99 3.00 1dgqA1 LYS 268 HE3 0.01 0.05 -0.00 -0.04 2.99 3.00 1dgqA1 GLU 269 H 0.03 0.10 -0.18 -0.55 8.60 8.01 1dgqA1 GLU 269 HA 0.04 0.09 0.34 -0.75 4.29 4.00 1dgqA1 GLU 269 HB2 0.04 0.06 -0.01 -0.04 2.09 2.14 1dgqA1 GLU 269 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 1dgqA1 GLU 269 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.21 1dgqA1 GLU 269 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 1dgqA1 SER 270 H 0.07 0.18 -0.41 -0.55 8.46 7.75 1dgqA1 SER 270 HA 0.12 0.03 0.47 -0.75 4.49 4.35 1dgqA1 SER 270 HB2 0.08 0.12 0.21 -0.04 3.95 4.32 1dgqA1 SER 270 HB3 -0.05 -0.10 0.02 -0.04 3.93 3.76 1dgqA1 GLN 271 H 0.17 0.57 -0.07 -0.55 8.47 8.60 1dgqA1 GLN 271 HA 0.22 -0.03 0.34 -0.75 4.36 4.13 1dgqA1 GLN 271 HB2 0.10 0.10 0.12 -0.04 2.15 2.43 1dgqA1 GLN 271 HB3 0.13 -0.03 -0.03 -0.04 2.02 2.05 1dgqA1 GLN 271 HG2 0.17 -0.03 -0.02 -0.04 2.40 2.47 1dgqA1 GLN 271 HG3 0.16 0.06 -0.32 -0.04 2.39 2.24 1dgqA1 GLN 271 HE21 0.09 0.44 -0.10 -0.04 6.97 7.37 1dgqA1 GLN 271 HE22 0.05 -0.08 -0.07 -0.04 7.69 7.56 1dgqA1 GLU 272 H 0.08 0.65 -0.19 -0.55 8.60 8.59 1dgqA1 GLU 272 HA 0.05 -0.01 0.25 -0.75 4.29 3.83 1dgqA1 GLU 272 HB2 0.04 0.20 0.06 -0.04 2.09 2.35 1dgqA1 GLU 272 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.91 1dgqA1 GLU 272 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.20 1dgqA1 GLU 272 HG3 -0.00 0.10 -0.00 -0.04 2.34 2.39 1dgqA1 THR 273 H 0.06 0.42 -0.50 -0.55 8.28 7.71 1dgqA1 THR 273 HA -0.04 0.04 0.37 -0.75 4.39 4.01 1dgqA1 THR 273 HB 0.22 -0.08 0.10 -0.04 4.32 4.52 1dgqA1 THR 273 HG23 0.15 0.04 0.10 -0.04 1.22 1.46 1dgqA1 LEU 274 H -0.23 0.59 -0.15 -0.55 8.37 8.03 1dgqA1 LEU 274 HA -0.88 -0.06 0.27 -0.75 4.35 2.93 1dgqA1 LEU 274 HB2 -0.36 0.14 0.08 -0.04 1.64 1.46 1dgqA1 LEU 274 HB3 -0.42 -0.02 -0.05 -0.04 1.64 1.10 1dgqA1 LEU 274 HG -0.36 0.08 0.07 -0.04 1.64 1.39 1dgqA1 LEU 274 HD13 -0.48 -0.02 -0.05 -0.04 0.93 0.34 1dgqA1 LEU 274 HD23 -0.91 -0.04 -0.13 -0.04 0.89 -0.23 1dgqA1 HIS 275 H -0.03 0.30 -0.32 -0.55 8.41 7.82 1dgqA1 HIS 275 HA -0.09 0.04 0.33 -0.75 4.63 4.16 1dgqA1 HIS 275 HB2 -0.07 0.19 0.06 -0.04 3.26 3.40 1dgqA1 HIS 275 HB3 -0.04 -0.06 0.04 -0.04 3.20 3.09 1dgqA1 HIS 275 HD2 -0.09 0.13 -0.16 -0.04 6.97 6.81 1dgqA1 HIS 275 HE1 -0.05 0.04 -0.13 -0.04 7.75 7.57 1dgqA1 LYS 276 H -0.13 0.39 -0.42 -0.55 8.42 7.71 1dgqA1 LYS 276 HA 0.07 0.07 0.62 -0.75 4.32 4.33 1dgqA1 LYS 276 HB2 0.23 0.05 0.11 -0.04 1.87 2.23 1dgqA1 LYS 276 HB3 0.20 -0.06 0.03 -0.04 1.79 1.92 1dgqA1 LYS 276 HG2 0.07 -0.03 -0.02 -0.04 1.46 1.44 1dgqA1 LYS 276 HG3 0.03 0.14 0.06 -0.04 1.46 1.65 1dgqA1 LYS 276 HD2 0.19 -0.04 0.03 -0.04 1.69 1.82 1dgqA1 LYS 276 HD3 0.15 -0.02 -0.01 -0.04 1.68 1.76 1dgqA1 LYS 276 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 1dgqA1 LYS 276 HE3 0.06 0.01 -0.16 -0.04 2.99 2.86 1dgqA1 PHE 277 H -0.19 0.25 -0.05 -0.55 8.34 7.81 1dgqA1 PHE 277 HA -0.19 -0.05 0.36 -0.75 4.62 3.98 1dgqA1 PHE 277 HB2 -0.06 0.08 0.05 -0.04 3.15 3.18 1dgqA1 PHE 277 HB3 -0.17 -0.10 -0.04 -0.04 3.06 2.71 1dgqA1 PHE 277 HD2 0.14 0.01 -0.11 -0.04 7.28 7.28 1dgqA1 PHE 277 HE2 0.33 -0.03 -0.03 -0.04 7.38 7.61 1dgqA1 PHE 277 HZ 0.27 -0.09 0.01 -0.04 7.32 7.46 1dgqA1 ALA 278 H -0.04 0.53 0.00 -0.55 8.40 8.34 1dgqA1 ALA 278 HA -0.04 0.06 0.31 -0.75 4.34 3.91 1dgqA1 ALA 278 HB3 -0.08 -0.04 -0.01 -0.04 1.41 1.24 1dgqA1 SER 279 H -0.17 0.45 0.21 -0.55 8.46 8.41 1dgqA1 SER 279 HA -0.16 0.18 0.71 -0.75 4.49 4.46 1dgqA1 SER 279 HB2 -0.61 0.06 0.05 -0.04 3.95 3.41 1dgqA1 SER 279 HB3 -0.33 0.15 0.22 -0.04 3.93 3.93 1dgqA1 LYS 280 H -0.11 0.20 0.13 -0.55 8.42 8.09 1dgqA1 LYS 280 HA 0.14 -0.05 0.58 -0.75 4.32 4.24 1dgqA1 LYS 280 HB2 0.02 0.05 0.06 -0.04 1.87 1.96 1dgqA1 LYS 280 HB3 0.05 -0.10 0.09 -0.04 1.79 1.79 1dgqA1 LYS 280 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 1dgqA1 LYS 280 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 1dgqA1 LYS 280 HD2 0.04 -0.15 -0.01 -0.04 1.69 1.52 1dgqA1 LYS 280 HD3 0.03 0.09 -0.51 -0.04 1.68 1.25 1dgqA1 LYS 280 HE2 0.03 0.25 0.02 -0.04 2.99 3.24 1dgqA1 LYS 280 HE3 -0.01 0.19 -0.03 -0.04 2.99 3.10 1dgqA1 PRO 281 HA 0.09 0.06 0.41 -0.51 4.44 4.49 1dgqA1 PRO 281 HB2 0.01 -0.09 0.09 -0.04 2.28 2.25 1dgqA1 PRO 281 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1dgqA1 PRO 281 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1dgqA1 PRO 281 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 1dgqA1 PRO 281 HD2 0.16 0.04 0.22 -0.04 3.68 4.06 1dgqA1 PRO 281 HD3 0.18 0.23 0.41 -0.04 3.65 4.42 1dgqA1 ALA 282 H 0.09 0.19 0.18 -0.55 8.40 8.32 1dgqA1 ALA 282 HA 0.06 0.27 0.36 -0.75 4.34 4.28 1dgqA1 ALA 282 HB3 0.12 0.04 0.11 -0.04 1.41 1.64 1dgqA1 SER 283 H 0.05 0.01 -0.37 -0.55 8.46 7.60 1dgqA1 SER 283 HA 0.06 0.05 0.38 -0.75 4.49 4.23 1dgqA1 SER 283 HB2 -0.02 0.05 -0.07 -0.04 3.95 3.87 1dgqA1 SER 283 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1dgqA1 GLU 284 H -0.13 0.36 -0.29 -0.55 8.60 7.99 1dgqA1 GLU 284 HA -0.19 0.09 0.58 -0.75 4.29 4.02 1dgqA1 GLU 284 HB2 -0.69 0.14 0.06 -0.04 2.09 1.57 1dgqA1 GLU 284 HB3 -0.52 -0.01 -0.04 -0.04 1.99 1.39 1dgqA1 GLU 284 HG2 -0.11 -0.12 0.01 -0.04 2.34 2.08 1dgqA1 GLU 284 HG3 -0.15 0.02 0.01 -0.04 2.34 2.17 1dgqA1 PHE 285 H -0.36 0.32 -0.02 -0.55 8.34 7.74 1dgqA1 PHE 285 HA -0.99 0.04 0.36 -0.75 4.62 3.28 1dgqA1 PHE 285 HB2 -0.22 0.18 0.01 -0.04 3.15 3.08 1dgqA1 PHE 285 HB3 -0.35 0.03 0.11 -0.04 3.06 2.81 1dgqA1 PHE 285 HD2 -0.09 -0.02 -0.43 -0.04 7.28 6.70 1dgqA1 PHE 285 HE2 0.08 0.06 -0.27 -0.04 7.38 7.22 1dgqA1 PHE 285 HZ 0.03 -0.00 -0.12 -0.04 7.32 7.19 1dgqA1 VAL 286 H -0.25 0.60 -0.09 -0.55 8.24 7.95 1dgqA1 VAL 286 HA -0.28 0.15 0.83 -0.75 4.13 4.07 1dgqA1 VAL 286 HB -0.47 0.10 0.05 -0.04 2.12 1.76 1dgqA1 VAL 286 HG13 -0.43 -0.06 -0.21 -0.04 0.97 0.24 1dgqA1 VAL 286 HG23 -0.64 -0.03 -0.16 -0.04 0.95 0.08 1dgqA1 LYS 287 H -0.10 0.71 0.31 -0.55 8.42 8.78 1dgqA1 LYS 287 HA -0.01 0.14 0.73 -0.75 4.32 4.43 1dgqA1 LYS 287 HB2 0.16 -0.04 0.09 -0.04 1.87 2.03 1dgqA1 LYS 287 HB3 0.07 -0.07 -0.07 -0.04 1.79 1.69 1dgqA1 LYS 287 HG2 0.17 0.15 -0.49 -0.04 1.46 1.25 1dgqA1 LYS 287 HG3 0.30 -0.06 -0.11 -0.04 1.46 1.54 1dgqA1 LYS 287 HD2 0.04 0.08 0.09 -0.04 1.69 1.86 1dgqA1 LYS 287 HD3 0.11 0.07 -0.04 -0.04 1.68 1.77 1dgqA1 LYS 287 HE2 0.09 -0.05 -0.03 -0.04 2.99 2.95 1dgqA1 LYS 287 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.93 1dgqA1 ILE 288 H -0.02 0.24 0.03 -0.55 8.25 7.94 1dgqA1 ILE 288 HA -0.05 0.15 0.76 -0.75 4.18 4.29 1dgqA1 ILE 288 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 1dgqA1 ILE 288 HG12 0.02 0.05 -0.00 -0.04 1.49 1.51 1dgqA1 ILE 288 HG13 0.05 0.01 -0.02 -0.04 1.21 1.22 1dgqA1 ILE 288 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 1dgqA1 ILE 288 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1dgqA1 LEU 289 H -0.02 0.76 0.10 -0.55 8.37 8.67 1dgqA1 LEU 289 HA -0.01 0.16 0.79 -0.75 4.35 4.54 1dgqA1 LEU 289 HB2 -0.03 0.13 -0.32 -0.04 1.64 1.39 1dgqA1 LEU 289 HB3 -0.08 -0.09 -0.12 -0.04 1.64 1.32 1dgqA1 LEU 289 HG -0.04 -0.04 -0.24 -0.04 1.64 1.28 1dgqA1 LEU 289 HD13 0.02 0.03 -0.15 -0.04 0.93 0.79 1dgqA1 LEU 289 HD23 -0.06 -0.02 -0.23 -0.04 0.89 0.53 1dgqA1 ASP 290 H -0.00 0.27 0.04 -0.55 8.40 8.16 1dgqA1 ASP 290 HA -0.00 0.07 0.26 -0.75 4.63 4.20 1dgqA1 ASP 290 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 1dgqA1 ASP 290 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 1dgqA1 THR 291 H -0.03 0.17 -0.21 -0.55 8.28 7.66 1dgqA1 THR 291 HA -0.12 0.17 0.71 -0.75 4.39 4.39 1dgqA1 THR 291 HB 0.09 -0.16 0.04 -0.04 4.32 4.25 1dgqA1 THR 291 HG23 0.05 0.05 -0.09 -0.04 1.22 1.19 1dgqA1 PHE 292 H -0.14 0.23 0.12 -0.55 8.34 7.99 1dgqA1 PHE 292 HA 0.03 0.11 0.38 -0.75 4.62 4.40 1dgqA1 PHE 292 HB2 0.04 0.00 0.09 -0.04 3.15 3.24 1dgqA1 PHE 292 HB3 0.04 0.10 0.07 -0.04 3.06 3.23 1dgqA1 PHE 292 HD2 0.06 0.05 0.05 -0.04 7.28 7.39 1dgqA1 PHE 292 HE2 0.09 0.05 -0.02 -0.04 7.38 7.46 1dgqA1 PHE 292 HZ 0.11 -0.00 -0.03 -0.04 7.32 7.35 1dgqA1 GLU 293 H 0.17 0.06 -0.32 -0.55 8.60 7.96 1dgqA1 GLU 293 HA 0.10 0.11 0.42 -0.75 4.29 4.16 1dgqA1 GLU 293 HB2 0.07 -0.04 -0.01 -0.04 2.09 2.07 1dgqA1 GLU 293 HB3 0.06 0.08 -0.01 -0.04 1.99 2.08 1dgqA1 GLU 293 HG2 0.07 0.07 0.03 -0.04 2.34 2.47 1dgqA1 GLU 293 HG3 0.12 -0.10 0.03 -0.04 2.34 2.35 1dgqA1 LYS 294 H 0.05 0.45 -0.37 -0.55 8.42 8.00 1dgqA1 LYS 294 HA 0.07 0.08 0.43 -0.75 4.32 4.14 1dgqA1 LYS 294 HB2 0.02 0.09 0.04 -0.04 1.87 1.98 1dgqA1 LYS 294 HB3 0.04 -0.00 0.13 -0.04 1.79 1.93 1dgqA1 LYS 294 HG2 0.03 -0.07 0.03 -0.04 1.46 1.41 1dgqA1 LYS 294 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 1dgqA1 LYS 294 HD2 0.04 0.04 0.00 -0.04 1.69 1.73 1dgqA1 LYS 294 HD3 0.04 -0.02 -0.18 -0.04 1.68 1.49 1dgqA1 LYS 294 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1dgqA1 LYS 294 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 1dgqA1 LEU 295 H 0.09 0.60 -0.46 -0.55 8.37 8.06 1dgqA1 LEU 295 HA 0.11 0.01 0.37 -0.75 4.35 4.09 1dgqA1 LEU 295 HB2 0.14 0.11 0.08 -0.04 1.64 1.94 1dgqA1 LEU 295 HB3 0.26 0.00 0.00 -0.04 1.64 1.86 1dgqA1 LEU 295 HG 0.05 -0.07 0.09 -0.04 1.64 1.67 1dgqA1 LEU 295 HD13 0.18 0.02 -0.14 -0.04 0.93 0.95 1dgqA1 LEU 295 HD23 -0.33 -0.01 -0.03 -0.04 0.89 0.49 1dgqA1 LYS 296 H 0.13 0.29 -0.32 -0.55 8.42 7.97 1dgqA1 LYS 296 HA 0.20 0.10 0.45 -0.75 4.32 4.32 1dgqA1 LYS 296 HB2 0.09 0.04 0.10 -0.04 1.87 2.05 1dgqA1 LYS 296 HB3 0.10 0.03 0.02 -0.04 1.79 1.90 1dgqA1 LYS 296 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 1dgqA1 LYS 296 HG3 0.06 0.00 0.05 -0.04 1.46 1.53 1dgqA1 LYS 296 HD2 0.04 0.02 0.03 -0.04 1.69 1.73 1dgqA1 LYS 296 HD3 0.02 0.02 0.00 -0.04 1.68 1.67 1dgqA1 LYS 296 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1dgqA1 LYS 296 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1dgqA1 ASP 297 H 0.12 0.18 -0.18 -0.55 8.40 7.97 1dgqA1 ASP 297 HA 0.09 0.08 0.44 -0.75 4.63 4.49 1dgqA1 ASP 297 HB2 0.06 -0.02 0.11 -0.04 2.71 2.83 1dgqA1 ASP 297 HB3 0.07 0.05 0.20 -0.04 2.70 2.98 1dgqA1 LEU 298 H 0.13 0.61 -0.01 -0.55 8.37 8.55 1dgqA1 LEU 298 HA 0.09 0.04 0.36 -0.75 4.35 4.08 1dgqA1 LEU 298 HB2 0.09 -0.03 0.00 -0.04 1.64 1.66 1dgqA1 LEU 298 HB3 0.18 0.03 0.09 -0.04 1.64 1.91 1dgqA1 LEU 298 HG 0.29 0.04 -0.33 -0.04 1.64 1.60 1dgqA1 LEU 298 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 1dgqA1 LEU 298 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 1dgqA1 PHE 299 H 0.40 0.63 -0.19 -0.55 8.34 8.63 1dgqA1 PHE 299 HA 0.10 -0.01 0.40 -0.75 4.62 4.35 1dgqA1 PHE 299 HB2 0.03 -0.04 0.13 -0.04 3.15 3.22 1dgqA1 PHE 299 HB3 0.09 0.10 0.25 -0.04 3.06 3.46 1dgqA1 PHE 299 HD2 -0.17 0.06 0.02 -0.04 7.28 7.14 1dgqA1 PHE 299 HE2 -0.08 0.02 -0.17 -0.04 7.38 7.10 1dgqA1 PHE 299 HZ -0.06 0.04 -0.09 -0.04 7.32 7.16 1dgqA1 THR 300 H 0.10 0.52 -0.23 -0.55 8.28 8.13 1dgqA1 THR 300 HA -0.48 0.00 0.35 -0.75 4.39 3.51 1dgqA1 THR 300 HB 0.01 0.09 0.19 -0.04 4.32 4.57 1dgqA1 THR 300 HG23 -0.04 -0.02 -0.01 -0.04 1.22 1.11 1dgqA1 GLU 301 H -0.03 0.58 -0.09 -0.55 8.60 8.52 1dgqA1 GLU 301 HA -0.04 -0.00 0.44 -0.75 4.29 3.93 1dgqA1 GLU 301 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 1dgqA1 GLU 301 HB3 0.02 0.10 0.17 -0.04 1.99 2.25 1dgqA1 GLU 301 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1dgqA1 GLU 301 HG3 0.01 0.03 -0.18 -0.04 2.34 2.16 1dgqA1 LEU 302 H -0.06 0.74 -0.06 -0.55 8.37 8.45 1dgqA1 LEU 302 HA -0.07 0.00 0.45 -0.75 4.35 3.97 1dgqA1 LEU 302 HB2 -0.05 0.09 0.13 -0.04 1.64 1.77 1dgqA1 LEU 302 HB3 -0.06 -0.04 -0.00 -0.04 1.64 1.49 1dgqA1 LEU 302 HG 0.04 0.10 -0.03 -0.04 1.64 1.70 1dgqA1 LEU 302 HD13 0.24 -0.03 -0.13 -0.04 0.93 0.97 1dgqA1 LEU 302 HD23 -0.35 -0.00 -0.06 -0.04 0.89 0.44 1dgqA1 GLN 303 H -0.33 0.71 -0.12 -0.55 8.47 8.18 1dgqA1 GLN 303 HA -0.15 -0.02 0.45 -0.75 4.36 3.88 1dgqA1 GLN 303 HB2 -0.41 0.14 0.18 -0.04 2.15 2.01 1dgqA1 GLN 303 HB3 -0.21 -0.04 -0.01 -0.04 2.02 1.72 1dgqA1 GLN 303 HG2 -0.86 0.06 0.02 -0.04 2.40 1.58 1dgqA1 GLN 303 HG3 -1.34 -0.06 -0.08 -0.04 2.39 0.86 1dgqA1 GLN 303 HE21 -0.14 -0.04 -0.06 -0.04 6.97 6.68 1dgqA1 GLN 303 HE22 -0.06 0.06 -0.05 -0.04 7.69 7.59 1dgqA1 LYS 304 H -0.12 0.64 -0.07 -0.55 8.42 8.31 1dgqA1 LYS 304 HA -0.01 -0.02 0.38 -0.75 4.32 3.91 1dgqA1 LYS 304 HB2 -0.05 0.00 0.14 -0.04 1.87 1.92 1dgqA1 LYS 304 HB3 -0.03 0.15 0.20 -0.04 1.79 2.06 1dgqA1 LYS 304 HG2 0.00 0.01 -0.15 -0.04 1.46 1.28 1dgqA1 LYS 304 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1dgqA1 LYS 304 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1dgqA1 LYS 304 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1dgqA1 LYS 304 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 1dgqA1 LYS 304 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1dgqA1 LYS 305 H -0.02 0.52 -0.20 -0.55 8.42 8.16 1dgqA1 LYS 305 HA 0.03 0.03 0.52 -0.75 4.32 4.14 1dgqA1 LYS 305 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 1dgqA1 LYS 305 HB3 0.02 -0.05 0.00 -0.04 1.79 1.72 1dgqA1 LYS 305 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 1dgqA1 LYS 305 HG3 -0.00 0.18 0.05 -0.04 1.46 1.64 1dgqA1 LYS 305 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1dgqA1 LYS 305 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1dgqA1 LYS 305 HE2 0.01 -0.01 -0.16 -0.04 2.99 2.79 1dgqA1 LYS 305 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1dgqA1 ILE 306 H -0.01 0.81 0.12 -0.55 8.25 8.61 1dgqA1 ILE 306 HA 0.04 -0.03 0.30 -0.75 4.18 3.74 1dgqA1 ILE 306 HB -0.05 0.07 0.10 -0.04 1.89 1.97 1dgqA1 ILE 306 HG12 0.08 -0.04 -0.01 -0.04 1.49 1.48 1dgqA1 ILE 306 HG13 -0.01 0.06 0.09 -0.04 1.21 1.31 1dgqA1 ILE 306 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.77 1dgqA1 ILE 306 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 1dgqA1 TYR 307 H 0.05 0.75 -0.24 -0.55 8.29 8.30 1dgqA1 TYR 307 HA -0.05 -0.03 0.42 -0.75 4.56 4.16 1dgqA1 TYR 307 HB2 -0.06 0.02 0.07 -0.04 3.06 3.04 1dgqA1 TYR 307 HB3 -0.04 0.21 0.07 -0.04 2.98 3.18 1dgqA1 TYR 307 HD2 -0.02 0.02 -0.10 -0.04 7.15 7.01 1dgqA1 TYR 307 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 1dgqA1 VAL 308 H 0.03 0.59 -0.29 -0.55 8.24 8.03 1dgqA1 VAL 308 HA -0.08 0.05 0.42 -0.75 4.13 3.77 1dgqA1 VAL 308 HB 0.03 0.12 0.12 -0.04 2.12 2.34 1dgqA1 VAL 308 HG13 0.02 -0.03 0.02 -0.04 0.97 0.94 1dgqA1 VAL 308 HG23 0.12 0.03 0.10 -0.04 0.95 1.16 1dgqA1 ILE 309 H -0.03 0.35 -0.32 -0.55 8.25 7.71 1dgqA1 ILE 309 HA 0.00 -0.03 0.44 -0.75 4.18 3.84 1dgqA1 ILE 309 HB 0.12 0.13 0.13 -0.04 1.89 2.23 1dgqA1 ILE 309 HG12 0.04 0.08 -0.09 -0.04 1.49 1.48 1dgqA1 ILE 309 HG13 0.08 -0.04 -0.08 -0.04 1.21 1.13 1dgqA1 ILE 309 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 1dgqA1 ILE 309 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 1dgqA1 GLU 310 H -0.02 0.59 0.02 -0.55 8.60 8.63 1dgqA1 GLU 310 HA 0.13 0.06 0.55 -0.75 4.29 4.29 1dgqA1 GLU 310 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.06 1dgqA1 GLU 310 HB3 -0.27 0.08 0.10 -0.04 1.99 1.86 1dgqA1 GLU 310 HG2 -0.07 -0.02 -0.03 -0.04 2.34 2.17 1dgqA1 GLU 310 HG3 -0.07 -0.05 -0.17 -0.04 2.34 2.01 1dgqA1 GLY 311 H -0.29 0.42 -0.44 -0.55 8.43 7.57 1dgqA1 GLY 311 HA2 -0.17 0.07 0.14 -0.51 4.01 3.54 1dgqA1 GLY 311 HA3 -0.10 0.11 0.47 -0.51 4.01 3.98