============================================================================= 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 -24.697 7.298 -6.172 -99.200 -91.000 PHE 13 1.000 -31.927 9.633 -3.112 -99.200 -91.000 PHE 24 1.000 -36.978 11.175 -4.866 -99.200 -91.000 PHE 30 1.000 -26.134 10.829 -11.422 -99.200 -91.000 TYR 43 0.840 -16.061 2.659 -8.508 -99.200 -91.000 PHE 45 1.000 -21.456 2.355 -6.482 -99.200 -91.000 PHE 50 1.000 -30.410 16.915 0.396 -99.200 -91.000 TYR 54 0.840 -29.873 14.460 9.174 -99.200 -91.000 PHE 58 1.000 -28.011 2.352 -1.595 -99.200 -91.000 PHE 60 1.000 -20.195 3.919 2.554 -99.200 -91.000 TYR 63 0.840 -22.436 -1.804 -3.613 -99.200 -91.000 TRP 66 1.040 -29.330 -5.985 1.159 -99.200 -91.000 TRP6 66 1.020 -30.090 -8.154 1.842 -99.200 -91.000 HIS 75 0.900 -35.033 2.836 4.079 -99.200 -91.000 HIS 78 0.900 -39.988 12.634 -3.724 -99.200 -91.000 PHE 86 1.000 -25.412 25.274 4.324 -99.200 -91.000 TYR 91 0.840 -27.745 10.905 8.503 -99.200 -91.000 PHE 97 1.000 -18.349 9.347 3.404 -99.200 -91.000 TYR 134 0.840 -18.653 16.026 -9.335 -99.200 -91.000 HIS 141 0.900 -34.909 26.309 -5.832 -99.200 -91.000 PHE 142 1.000 -28.777 24.680 -6.693 -99.200 -91.000 HIS 152 0.900 -19.910 28.594 -7.564 -99.200 -91.000 PHE 154 1.000 -24.594 24.542 -0.469 -99.200 -91.000 PHE 162 1.000 -13.913 18.047 -6.612 -99.200 -91.000 PHE 169 1.000 -35.159 17.648 -11.946 -99.200 -91.000 PHE 176 1.000 -24.060 6.942 -16.402 -99.200 -91.000 TYR 184 0.840 -11.778 3.750 -17.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgqA2 MET 124 HA -0.04 0.05 0.13 -0.75 4.52 3.92 1dgqA2 MET 124 HB2 -0.03 -0.01 -0.03 -0.04 2.15 2.05 1dgqA2 MET 124 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.95 1dgqA2 MET 124 HG2 -0.06 0.15 -0.03 -0.04 2.63 2.65 1dgqA2 MET 124 HG3 -0.05 -0.09 -0.04 -0.04 2.56 2.33 1dgqA2 MET 124 HE3 -0.04 0.06 0.04 -0.04 2.10 2.11 1dgqA2 ALA 125 H -0.05 0.77 0.17 -0.55 8.40 8.75 1dgqA2 ALA 125 HA -0.06 0.17 0.27 -0.75 4.34 3.96 1dgqA2 ALA 125 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.37 1dgqA2 SER 126 H -0.08 0.15 -0.26 -0.55 8.46 7.73 1dgqA2 SER 126 HA -0.12 -0.02 0.30 -0.75 4.49 3.89 1dgqA2 SER 126 HB2 -0.05 0.05 0.24 -0.04 3.95 4.15 1dgqA2 SER 126 HB3 -0.05 -0.05 0.03 -0.04 3.93 3.82 1dgqA2 LYS 127 H -0.06 0.64 0.32 -0.55 8.42 8.77 1dgqA2 LYS 127 HA -0.06 -0.00 0.22 -0.75 4.32 3.72 1dgqA2 LYS 127 HB2 -0.04 -0.04 0.18 -0.04 1.87 1.94 1dgqA2 LYS 127 HB3 -0.04 0.06 0.14 -0.04 1.79 1.91 1dgqA2 LYS 127 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 1dgqA2 LYS 127 HG3 -0.04 0.02 -0.10 -0.04 1.46 1.30 1dgqA2 LYS 127 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.66 1dgqA2 LYS 127 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 1dgqA2 LYS 127 HE2 -0.04 0.05 0.08 -0.04 2.99 3.03 1dgqA2 LYS 127 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 1dgqA2 GLY 128 H -0.07 0.44 -0.34 -0.55 8.43 7.92 1dgqA2 GLY 128 HA2 -0.06 -0.11 0.35 -0.51 4.01 3.69 1dgqA2 GLY 128 HA3 -0.06 0.07 0.29 -0.51 4.01 3.79 1dgqA2 ASN 129 H -0.13 0.42 -0.53 -0.55 8.53 7.74 1dgqA2 ASN 129 HA -0.25 0.20 0.38 -0.75 4.76 4.34 1dgqA2 ASN 129 HB2 -0.16 -0.12 0.09 -0.04 2.88 2.66 1dgqA2 ASN 129 HB3 -0.13 0.00 0.03 -0.04 2.79 2.65 1dgqA2 ASN 129 HD21 -0.08 0.58 -0.16 -0.04 7.03 7.33 1dgqA2 ASN 129 HD22 -0.07 -0.18 -0.17 -0.04 7.74 7.28 1dgqA2 VAL 130 H -0.30 0.55 0.34 -0.55 8.24 8.28 1dgqA2 VAL 130 HA -0.09 0.14 0.89 -0.75 4.13 4.31 1dgqA2 VAL 130 HB -0.39 -0.08 0.11 -0.04 2.12 1.73 1dgqA2 VAL 130 HG13 0.10 -0.03 -0.20 -0.04 0.97 0.80 1dgqA2 VAL 130 HG23 -0.15 0.02 -0.25 -0.04 0.95 0.53 1dgqA2 ASP 131 H -0.03 0.74 0.11 -0.55 8.40 8.67 1dgqA2 ASP 131 HA -0.08 0.17 0.89 -0.75 4.63 4.86 1dgqA2 ASP 131 HB2 0.09 0.10 0.07 -0.04 2.71 2.92 1dgqA2 ASP 131 HB3 -0.09 -0.07 -0.03 -0.04 2.70 2.46 1dgqA2 LEU 132 H 0.01 0.70 0.23 -0.55 8.37 8.76 1dgqA2 LEU 132 HA 0.03 0.25 0.86 -0.75 4.35 4.74 1dgqA2 LEU 132 HB2 -0.02 0.04 -0.11 -0.04 1.64 1.51 1dgqA2 LEU 132 HB3 -0.10 -0.08 0.10 -0.04 1.64 1.52 1dgqA2 LEU 132 HG -0.04 0.03 -0.11 -0.04 1.64 1.47 1dgqA2 LEU 132 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.87 1dgqA2 LEU 132 HD23 -0.91 -0.02 -0.36 -0.04 0.89 -0.44 1dgqA2 VAL 133 H 0.03 0.85 0.29 -0.55 8.24 8.85 1dgqA2 VAL 133 HA -0.21 0.10 0.76 -0.75 4.13 4.03 1dgqA2 VAL 133 HB -0.02 0.01 0.15 -0.04 2.12 2.22 1dgqA2 VAL 133 HG13 -0.13 -0.04 -0.31 -0.04 0.97 0.45 1dgqA2 VAL 133 HG23 -0.71 0.02 -0.20 -0.04 0.95 0.03 1dgqA2 PHE 134 H 0.03 0.79 0.28 -0.55 8.34 8.89 1dgqA2 PHE 134 HA 0.18 0.22 0.80 -0.75 4.62 5.07 1dgqA2 PHE 134 HB2 0.05 -0.07 0.35 -0.04 3.15 3.44 1dgqA2 PHE 134 HB3 0.16 -0.04 0.06 -0.04 3.06 3.20 1dgqA2 PHE 134 HD2 0.17 0.06 -0.00 -0.04 7.28 7.47 1dgqA2 PHE 134 HE2 0.05 0.00 -0.06 -0.04 7.38 7.34 1dgqA2 PHE 134 HZ -0.12 0.01 -0.02 -0.04 7.32 7.14 1dgqA2 LEU 135 H 0.27 0.76 0.11 -0.55 8.37 8.97 1dgqA2 LEU 135 HA 0.24 0.17 0.80 -0.75 4.35 4.81 1dgqA2 LEU 135 HB2 0.08 0.02 -0.10 -0.04 1.64 1.59 1dgqA2 LEU 135 HB3 0.10 0.02 0.02 -0.04 1.64 1.74 1dgqA2 LEU 135 HG -0.23 -0.10 -0.15 -0.04 1.64 1.12 1dgqA2 LEU 135 HD13 0.01 0.03 -0.20 -0.04 0.93 0.74 1dgqA2 LEU 135 HD23 -0.24 0.00 -0.20 -0.04 0.89 0.41 1dgqA2 PHE 136 H 0.42 0.70 0.25 -0.55 8.34 9.16 1dgqA2 PHE 136 HA 0.26 0.11 0.89 -0.75 4.62 5.12 1dgqA2 PHE 136 HB2 0.09 -0.01 0.06 -0.04 3.15 3.25 1dgqA2 PHE 136 HB3 0.13 0.01 -0.09 -0.04 3.06 3.07 1dgqA2 PHE 136 HD2 0.03 0.13 -0.11 -0.04 7.28 7.29 1dgqA2 PHE 136 HE2 -0.35 -0.03 -0.19 -0.04 7.38 6.76 1dgqA2 PHE 136 HZ -0.07 0.03 -0.08 -0.04 7.32 7.16 1dgqA2 ASP 137 H 0.28 0.65 0.45 -0.55 8.40 9.23 1dgqA2 ASP 137 HA -1.07 0.16 0.69 -0.75 4.63 3.66 1dgqA2 ASP 137 HB2 0.01 0.11 0.34 -0.04 2.71 3.12 1dgqA2 ASP 137 HB3 0.09 -0.06 0.35 -0.04 2.70 3.04 1dgqA2 GLY 138 H -0.43 0.73 0.39 -0.55 8.43 8.57 1dgqA2 GLY 138 HA2 -0.22 0.16 0.70 -0.51 4.01 4.14 1dgqA2 GLY 138 HA3 -0.18 -0.01 0.42 -0.51 4.01 3.73 1dgqA2 SER 139 H -0.18 0.03 0.05 -0.55 8.46 7.82 1dgqA2 SER 139 HA -0.17 0.01 0.75 -0.75 4.49 4.32 1dgqA2 SER 139 HB2 -0.10 0.12 0.04 -0.04 3.95 3.97 1dgqA2 SER 139 HB3 -0.19 0.11 0.01 -0.04 3.93 3.82 1dgqA2 MET 140 H -0.12 0.75 0.10 -0.55 8.47 8.65 1dgqA2 MET 140 HA -0.21 0.12 0.24 -0.75 4.52 3.91 1dgqA2 MET 140 HB2 -0.10 0.11 -0.05 -0.04 2.15 2.08 1dgqA2 MET 140 HB3 -0.06 -0.08 -0.04 -0.04 2.03 1.81 1dgqA2 MET 140 HG2 -0.09 -0.03 0.05 -0.04 2.63 2.52 1dgqA2 MET 140 HG3 -0.13 0.20 0.14 -0.04 2.56 2.72 1dgqA2 MET 140 HE3 -0.06 0.01 0.04 -0.04 2.10 2.04 1dgqA2 SER 141 H -0.04 -0.05 -0.54 -0.55 8.46 7.29 1dgqA2 SER 141 HA 0.04 0.09 0.39 -0.75 4.49 4.26 1dgqA2 SER 141 HB2 0.14 -0.01 -0.07 -0.04 3.95 3.98 1dgqA2 SER 141 HB3 0.11 0.02 0.01 -0.04 3.93 4.02 1dgqA2 LEU 142 H -0.03 0.52 -0.21 -0.55 8.37 8.11 1dgqA2 LEU 142 HA -0.00 -0.07 0.55 -0.75 4.35 4.07 1dgqA2 LEU 142 HB2 0.02 0.13 0.07 -0.04 1.64 1.82 1dgqA2 LEU 142 HB3 0.02 -0.01 -0.08 -0.04 1.64 1.53 1dgqA2 LEU 142 HG 0.20 0.26 0.06 -0.04 1.64 2.12 1dgqA2 LEU 142 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.96 1dgqA2 LEU 142 HD23 0.11 -0.09 -0.06 -0.04 0.89 0.81 1dgqA2 GLN 143 H -0.10 0.03 0.24 -0.55 8.47 8.09 1dgqA2 GLN 143 HA -0.03 0.32 0.81 -0.75 4.36 4.71 1dgqA2 GLN 143 HB2 -0.05 -0.15 0.11 -0.04 2.15 2.02 1dgqA2 GLN 143 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 1dgqA2 GLN 143 HG2 -0.01 0.04 0.07 -0.04 2.40 2.46 1dgqA2 GLN 143 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.37 1dgqA2 GLN 143 HE21 -0.01 0.33 -0.34 -0.04 6.97 6.91 1dgqA2 GLN 143 HE22 -0.05 0.48 -0.12 -0.04 7.69 7.96 1dgqA2 PRO 144 HA 0.15 0.12 0.24 -0.51 4.44 4.45 1dgqA2 PRO 144 HB2 0.03 -0.04 0.15 -0.04 2.28 2.37 1dgqA2 PRO 144 HB3 0.07 0.11 0.08 -0.04 2.02 2.23 1dgqA2 PRO 144 HG2 0.01 0.09 0.11 -0.04 2.03 2.20 1dgqA2 PRO 144 HG3 0.05 0.11 0.10 -0.04 2.03 2.26 1dgqA2 PRO 144 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 1dgqA2 PRO 144 HD3 -0.01 0.26 0.24 -0.04 3.65 4.09 1dgqA2 ASP 145 H -0.00 0.19 -0.07 -0.55 8.40 7.97 1dgqA2 ASP 145 HA -0.01 0.11 0.34 -0.75 4.63 4.32 1dgqA2 ASP 145 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 1dgqA2 ASP 145 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.66 1dgqA2 GLU 146 H -0.12 0.32 -0.32 -0.55 8.60 7.94 1dgqA2 GLU 146 HA -0.32 0.02 0.41 -0.75 4.29 3.65 1dgqA2 GLU 146 HB2 -0.57 0.05 0.17 -0.04 2.09 1.70 1dgqA2 GLU 146 HB3 -2.12 -0.05 0.11 -0.04 1.99 -0.12 1dgqA2 GLU 146 HG2 -0.23 0.00 0.09 -0.04 2.34 2.17 1dgqA2 GLU 146 HG3 -0.47 0.05 0.10 -0.04 2.34 1.98 1dgqA2 PHE 147 H 0.03 0.56 -0.11 -0.55 8.34 8.26 1dgqA2 PHE 147 HA -0.10 0.02 0.44 -0.75 4.62 4.22 1dgqA2 PHE 147 HB2 -0.10 -0.01 -0.08 -0.04 3.15 2.92 1dgqA2 PHE 147 HB3 -0.15 0.14 0.07 -0.04 3.06 3.07 1dgqA2 PHE 147 HD2 -0.21 0.01 0.02 -0.04 7.28 7.06 1dgqA2 PHE 147 HE2 -0.10 0.10 -0.16 -0.04 7.38 7.17 1dgqA2 PHE 147 HZ -0.13 -0.02 -0.07 -0.04 7.32 7.05 1dgqA2 GLN 148 H 0.04 0.69 -0.08 -0.55 8.47 8.58 1dgqA2 GLN 148 HA -0.14 0.03 0.45 -0.75 4.36 3.94 1dgqA2 GLN 148 HB2 -0.02 0.08 0.14 -0.04 2.15 2.31 1dgqA2 GLN 148 HB3 -0.05 -0.02 0.02 -0.04 2.02 1.93 1dgqA2 GLN 148 HG2 0.03 0.12 0.01 -0.04 2.40 2.52 1dgqA2 GLN 148 HG3 -0.00 -0.03 -0.04 -0.04 2.39 2.28 1dgqA2 GLN 148 HE21 -0.06 -0.02 0.02 -0.04 6.97 6.86 1dgqA2 GLN 148 HE22 -0.07 0.04 -0.01 -0.04 7.69 7.61 1dgqA2 LYS 149 H -0.04 0.49 -0.25 -0.55 8.42 8.06 1dgqA2 LYS 149 HA -0.01 0.02 0.54 -0.75 4.32 4.12 1dgqA2 LYS 149 HB2 0.02 0.07 0.19 -0.04 1.87 2.10 1dgqA2 LYS 149 HB3 0.09 -0.03 0.02 -0.04 1.79 1.83 1dgqA2 LYS 149 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.42 1dgqA2 LYS 149 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 1dgqA2 LYS 149 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1dgqA2 LYS 149 HD3 -0.02 0.00 -0.20 -0.04 1.68 1.42 1dgqA2 LYS 149 HE2 0.16 -0.04 -0.31 -0.04 2.99 2.76 1dgqA2 LYS 149 HE3 0.08 0.05 -0.14 -0.04 2.99 2.95 1dgqA2 ILE 150 H -0.01 0.57 -0.04 -0.55 8.25 8.22 1dgqA2 ILE 150 HA 0.04 -0.03 0.50 -0.75 4.18 3.94 1dgqA2 ILE 150 HB -0.07 0.19 0.23 -0.04 1.89 2.20 1dgqA2 ILE 150 HG12 0.17 0.12 0.06 -0.04 1.49 1.80 1dgqA2 ILE 150 HG13 0.29 -0.01 0.01 -0.04 1.21 1.45 1dgqA2 ILE 150 HG23 0.06 0.00 -0.04 -0.04 0.93 0.90 1dgqA2 ILE 150 HD13 0.26 -0.03 -0.03 -0.04 0.88 1.04 1dgqA2 LEU 151 H -0.29 0.68 -0.07 -0.55 8.37 8.14 1dgqA2 LEU 151 HA -0.46 -0.00 0.43 -0.75 4.35 3.57 1dgqA2 LEU 151 HB2 -0.23 0.12 0.14 -0.04 1.64 1.63 1dgqA2 LEU 151 HB3 -0.28 -0.03 0.01 -0.04 1.64 1.30 1dgqA2 LEU 151 HG -0.50 0.10 -0.09 -0.04 1.64 1.11 1dgqA2 LEU 151 HD13 -0.23 0.00 -0.03 -0.04 0.93 0.64 1dgqA2 LEU 151 HD23 -0.77 -0.03 -0.06 -0.04 0.89 -0.01 1dgqA2 ASP 152 H -0.13 0.70 -0.09 -0.55 8.40 8.32 1dgqA2 ASP 152 HA -0.16 -0.02 0.31 -0.75 4.63 4.01 1dgqA2 ASP 152 HB2 -0.08 0.06 0.12 -0.04 2.71 2.77 1dgqA2 ASP 152 HB3 -0.04 0.09 0.17 -0.04 2.70 2.88 1dgqA2 PHE 153 H 0.04 0.63 -0.22 -0.55 8.34 8.22 1dgqA2 PHE 153 HA -0.14 -0.01 0.39 -0.75 4.62 4.10 1dgqA2 PHE 153 HB2 -0.00 -0.06 0.08 -0.04 3.15 3.13 1dgqA2 PHE 153 HB3 -0.10 0.20 0.20 -0.04 3.06 3.33 1dgqA2 PHE 153 HD2 -0.02 0.06 -0.03 -0.04 7.28 7.24 1dgqA2 PHE 153 HE2 0.17 -0.00 -0.15 -0.04 7.38 7.35 1dgqA2 PHE 153 HZ 0.15 0.04 -0.11 -0.04 7.32 7.36 1dgqA2 MET 154 H -0.13 0.49 -0.10 -0.55 8.47 8.17 1dgqA2 MET 154 HA -0.91 0.01 0.38 -0.75 4.52 3.24 1dgqA2 MET 154 HB2 -0.53 0.10 0.16 -0.04 2.15 1.84 1dgqA2 MET 154 HB3 -1.10 -0.02 0.01 -0.04 2.03 0.88 1dgqA2 MET 154 HG2 -0.98 -0.03 0.02 -0.04 2.63 1.59 1dgqA2 MET 154 HG3 -0.27 0.18 0.09 -0.04 2.56 2.51 1dgqA2 MET 154 HE3 -1.30 0.00 -0.12 -0.04 2.10 0.64 1dgqA2 LYS 155 H -0.34 0.72 -0.08 -0.55 8.42 8.16 1dgqA2 LYS 155 HA -0.26 -0.05 0.34 -0.75 4.32 3.59 1dgqA2 LYS 155 HB2 -0.22 0.01 0.00 -0.04 1.87 1.62 1dgqA2 LYS 155 HB3 -0.23 0.11 0.11 -0.04 1.79 1.74 1dgqA2 LYS 155 HG2 -0.18 -0.04 0.00 -0.04 1.46 1.20 1dgqA2 LYS 155 HG3 -0.15 -0.08 -0.05 -0.04 1.46 1.13 1dgqA2 LYS 155 HD2 -0.13 -0.04 -0.05 -0.04 1.69 1.43 1dgqA2 LYS 155 HD3 -0.15 -0.02 -0.05 -0.04 1.68 1.42 1dgqA2 LYS 155 HE2 -0.21 -0.01 -0.36 -0.04 2.99 2.37 1dgqA2 LYS 155 HE3 -0.15 -0.03 -0.08 -0.04 2.99 2.69 1dgqA2 ASP 156 H -0.43 0.66 -0.24 -0.55 8.40 7.84 1dgqA2 ASP 156 HA -0.45 -0.04 0.42 -0.75 4.63 3.80 1dgqA2 ASP 156 HB2 -1.11 0.17 0.20 -0.04 2.71 1.93 1dgqA2 ASP 156 HB3 -1.92 -0.06 -0.01 -0.04 2.70 0.67 1dgqA2 VAL 157 H -0.50 0.49 -0.06 -0.55 8.24 7.61 1dgqA2 VAL 157 HA 0.04 -0.01 0.32 -0.75 4.13 3.72 1dgqA2 VAL 157 HB -0.10 0.12 0.16 -0.04 2.12 2.26 1dgqA2 VAL 157 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1dgqA2 VAL 157 HG23 -0.11 0.02 0.02 -0.04 0.95 0.84 1dgqA2 MET 158 H -0.40 0.56 -0.16 -0.55 8.47 7.93 1dgqA2 MET 158 HA -0.88 0.05 0.31 -0.75 4.52 3.24 1dgqA2 MET 158 HB2 -0.28 0.03 0.11 -0.04 2.15 1.97 1dgqA2 MET 158 HB3 -0.26 -0.01 -0.01 -0.04 2.03 1.72 1dgqA2 MET 158 HG2 -1.23 -0.01 -0.04 -0.04 2.63 1.32 1dgqA2 MET 158 HG3 -0.44 0.15 -0.01 -0.04 2.56 2.22 1dgqA2 MET 158 HE3 0.05 -0.00 -0.12 -0.04 2.10 1.99 1dgqA2 LYS 159 H -0.22 0.69 -0.04 -0.55 8.42 8.28 1dgqA2 LYS 159 HA -0.05 0.01 0.45 -0.75 4.32 3.97 1dgqA2 LYS 159 HB2 -0.18 0.08 0.19 -0.04 1.87 1.92 1dgqA2 LYS 159 HB3 -0.09 -0.05 0.01 -0.04 1.79 1.62 1dgqA2 LYS 159 HG2 -0.15 0.13 0.08 -0.04 1.46 1.48 1dgqA2 LYS 159 HG3 -0.13 -0.09 -0.01 -0.04 1.46 1.20 1dgqA2 LYS 159 HD2 -0.05 0.01 0.04 -0.04 1.69 1.66 1dgqA2 LYS 159 HD3 -0.06 0.03 0.02 -0.04 1.68 1.62 1dgqA2 LYS 159 HE2 -0.05 -0.00 0.04 -0.04 2.99 2.94 1dgqA2 LYS 159 HE3 -0.08 -0.10 0.03 -0.04 2.99 2.79 1dgqA2 LYS 160 H -0.12 0.68 -0.04 -0.55 8.42 8.39 1dgqA2 LYS 160 HA -0.00 -0.02 0.38 -0.75 4.32 3.93 1dgqA2 LYS 160 HB2 0.05 0.09 0.10 -0.04 1.87 2.07 1dgqA2 LYS 160 HB3 0.07 -0.03 -0.06 -0.04 1.79 1.73 1dgqA2 LYS 160 HG2 0.22 -0.06 -0.03 -0.04 1.46 1.55 1dgqA2 LYS 160 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 1dgqA2 LYS 160 HD2 -0.16 0.01 0.07 -0.04 1.69 1.56 1dgqA2 LYS 160 HD3 -0.26 -0.02 -0.12 -0.04 1.68 1.24 1dgqA2 LYS 160 HE2 0.11 -0.03 -0.04 -0.04 2.99 3.00 1dgqA2 LYS 160 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1dgqA2 LEU 161 H -0.03 0.59 -0.14 -0.55 8.37 8.24 1dgqA2 LEU 161 HA 0.07 0.01 0.39 -0.75 4.35 4.07 1dgqA2 LEU 161 HB2 0.08 0.14 -0.01 -0.04 1.64 1.80 1dgqA2 LEU 161 HB3 -0.05 -0.06 -0.11 -0.04 1.64 1.38 1dgqA2 LEU 161 HG -0.08 0.00 -0.01 -0.04 1.64 1.51 1dgqA2 LEU 161 HD13 -0.70 -0.03 -0.09 -0.04 0.93 0.08 1dgqA2 LEU 161 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.66 1dgqA2 SER 162 H 0.07 0.50 -0.25 -0.55 8.46 8.24 1dgqA2 SER 162 HA 0.15 0.07 0.37 -0.75 4.49 4.33 1dgqA2 SER 162 HB2 0.11 -0.04 0.13 -0.04 3.95 4.11 1dgqA2 SER 162 HB3 0.08 0.14 -0.02 -0.04 3.93 4.09 1dgqA2 ASN 163 H 0.20 0.09 0.31 -0.55 8.53 8.58 1dgqA2 ASN 163 HA 0.39 0.20 0.79 -0.75 4.76 5.39 1dgqA2 ASN 163 HB2 0.19 0.02 0.07 -0.04 2.88 3.11 1dgqA2 ASN 163 HB3 0.14 -0.10 0.19 -0.04 2.79 2.98 1dgqA2 ASN 163 HD21 0.09 0.15 -0.43 -0.04 7.03 6.80 1dgqA2 ASN 163 HD22 0.06 -0.03 -0.22 -0.04 7.74 7.52 1dgqA2 THR 164 H 0.16 0.02 0.20 -0.55 8.28 8.12 1dgqA2 THR 164 HA 0.11 -0.01 0.43 -0.75 4.39 4.16 1dgqA2 THR 164 HB 0.46 0.00 0.12 -0.04 4.32 4.86 1dgqA2 THR 164 HG23 0.16 -0.01 0.01 -0.04 1.22 1.34 1dgqA2 SER 165 H 0.01 0.20 0.33 -0.55 8.46 8.44 1dgqA2 SER 165 HA -0.09 0.09 0.39 -0.75 4.49 4.13 1dgqA2 SER 165 HB2 -0.31 -0.01 0.11 -0.04 3.95 3.70 1dgqA2 SER 165 HB3 -0.17 0.02 0.18 -0.04 3.93 3.92 1dgqA2 TYR 166 H 0.02 0.75 0.22 -0.55 8.29 8.74 1dgqA2 TYR 166 HA -0.27 0.20 0.96 -0.75 4.56 4.70 1dgqA2 TYR 166 HB2 -0.37 0.13 0.04 -0.04 3.06 2.82 1dgqA2 TYR 166 HB3 -1.26 -0.06 -0.07 -0.04 2.98 1.55 1dgqA2 TYR 166 HD2 -0.04 0.11 -0.05 -0.04 7.15 7.13 1dgqA2 TYR 166 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 1dgqA2 GLN 167 H -0.27 0.83 0.34 -0.55 8.47 8.81 1dgqA2 GLN 167 HA 0.06 0.14 0.85 -0.75 4.36 4.65 1dgqA2 GLN 167 HB2 -0.05 -0.07 0.22 -0.04 2.15 2.20 1dgqA2 GLN 167 HB3 0.29 -0.02 0.11 -0.04 2.02 2.36 1dgqA2 GLN 167 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.33 1dgqA2 GLN 167 HG3 0.09 0.10 -0.14 -0.04 2.39 2.40 1dgqA2 GLN 167 HE21 -0.19 -0.06 -0.17 -0.04 6.97 6.50 1dgqA2 GLN 167 HE22 -0.16 -0.04 -0.24 -0.04 7.69 7.21 1dgqA2 PHE 168 H -0.82 0.19 0.05 -0.55 8.34 7.21 1dgqA2 PHE 168 HA -0.03 0.27 0.90 -0.75 4.62 5.00 1dgqA2 PHE 168 HB2 0.03 -0.05 -0.05 -0.04 3.15 3.04 1dgqA2 PHE 168 HB3 0.20 0.02 0.07 -0.04 3.06 3.31 1dgqA2 PHE 168 HD2 -0.76 0.01 -0.02 -0.04 7.28 6.47 1dgqA2 PHE 168 HE2 -0.10 0.15 -0.12 -0.04 7.38 7.27 1dgqA2 PHE 168 HZ -0.25 0.02 -0.17 -0.04 7.32 6.88 1dgqA2 ALA 169 H -0.00 0.72 0.44 -0.55 8.40 9.01 1dgqA2 ALA 169 HA -0.27 0.12 0.32 -0.75 4.34 3.75 1dgqA2 ALA 169 HB3 -0.91 -0.01 -0.04 -0.04 1.41 0.41 1dgqA2 ALA 170 H -0.93 0.76 0.34 -0.55 8.40 8.02 1dgqA2 ALA 170 HA 0.01 0.17 0.82 -0.75 4.34 4.58 1dgqA2 ALA 170 HB3 -0.22 0.01 0.02 -0.04 1.41 1.18 1dgqA2 VAL 171 H 0.21 0.84 0.28 -0.55 8.24 9.02 1dgqA2 VAL 171 HA 0.08 0.10 1.00 -0.75 4.13 4.55 1dgqA2 VAL 171 HB 0.13 -0.03 0.03 -0.04 2.12 2.21 1dgqA2 VAL 171 HG13 0.26 0.00 -0.33 -0.04 0.97 0.86 1dgqA2 VAL 171 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.70 1dgqA2 GLN 172 H -0.06 0.71 0.34 -0.55 8.47 8.90 1dgqA2 GLN 172 HA -1.28 0.26 0.87 -0.75 4.36 3.45 1dgqA2 GLN 172 HB2 -0.38 0.01 0.08 -0.04 2.15 1.81 1dgqA2 GLN 172 HB3 -0.17 0.02 0.09 -0.04 2.02 1.91 1dgqA2 GLN 172 HG2 -0.26 -0.04 -0.09 -0.04 2.40 1.97 1dgqA2 GLN 172 HG3 -0.43 0.02 -0.02 -0.04 2.39 1.92 1dgqA2 GLN 172 HE21 -0.00 0.00 -0.07 -0.04 6.97 6.86 1dgqA2 GLN 172 HE22 0.07 0.62 -0.10 -0.04 7.69 8.24 1dgqA2 PHE 173 H -0.30 0.64 0.35 -0.55 8.34 8.47 1dgqA2 PHE 173 HA -0.08 0.23 0.71 -0.75 4.62 4.73 1dgqA2 PHE 173 HB2 0.03 0.02 -0.03 -0.04 3.15 3.12 1dgqA2 PHE 173 HB3 0.01 0.04 -0.29 -0.04 3.06 2.78 1dgqA2 PHE 173 HD2 0.00 0.13 -0.47 -0.04 7.28 6.90 1dgqA2 PHE 173 HE2 0.04 -0.02 -0.39 -0.04 7.38 6.97 1dgqA2 PHE 173 HZ 0.05 -0.02 -0.12 -0.04 7.32 7.19 1dgqA2 SER 174 H 0.00 0.80 0.03 -0.55 8.46 8.74 1dgqA2 SER 174 HA -0.26 0.12 0.47 -0.75 4.49 4.06 1dgqA2 SER 174 HB2 -0.18 0.13 -0.17 -0.04 3.95 3.69 1dgqA2 SER 174 HB3 -0.12 0.05 0.09 -0.04 3.93 3.91 1dgqA2 THR 175 H -0.08 0.10 0.09 -0.55 8.28 7.84 1dgqA2 THR 175 HA -0.01 -0.04 0.40 -0.75 4.39 3.98 1dgqA2 THR 175 HB -0.08 0.08 0.11 -0.04 4.32 4.39 1dgqA2 THR 175 HG23 -0.05 0.04 -0.05 -0.04 1.22 1.12 1dgqA2 SER 176 H -0.12 0.03 -0.16 -0.55 8.46 7.66 1dgqA2 SER 176 HA -0.48 0.17 0.70 -0.75 4.49 4.12 1dgqA2 SER 176 HB2 -0.30 0.19 -0.04 -0.04 3.95 3.76 1dgqA2 SER 176 HB3 -0.24 0.04 -0.00 -0.04 3.93 3.68 1dgqA2 TYR 177 H -1.26 0.20 0.12 -0.55 8.29 6.80 1dgqA2 TYR 177 HA -0.03 0.14 0.86 -0.75 4.56 4.77 1dgqA2 TYR 177 HB2 -0.44 0.06 -0.04 -0.04 3.06 2.60 1dgqA2 TYR 177 HB3 -0.09 -0.04 0.02 -0.04 2.98 2.84 1dgqA2 TYR 177 HD2 -0.76 -0.00 -0.18 -0.04 7.15 6.16 1dgqA2 TYR 177 HE2 -0.14 -0.00 -0.05 -0.04 6.85 6.62 1dgqA2 LYS 178 H 0.05 0.73 0.18 -0.55 8.42 8.82 1dgqA2 LYS 178 HA 0.03 0.11 0.73 -0.75 4.32 4.43 1dgqA2 LYS 178 HB2 -0.07 -0.01 -0.29 -0.04 1.87 1.46 1dgqA2 LYS 178 HB3 -0.07 -0.03 0.04 -0.04 1.79 1.69 1dgqA2 LYS 178 HG2 -0.15 0.04 -0.36 -0.04 1.46 0.95 1dgqA2 LYS 178 HG3 -0.04 0.03 -0.05 -0.04 1.46 1.36 1dgqA2 LYS 178 HD2 -0.07 -0.03 -0.05 -0.04 1.69 1.49 1dgqA2 LYS 178 HD3 -0.10 -0.05 -0.04 -0.04 1.68 1.44 1dgqA2 LYS 178 HE2 -0.13 0.01 0.07 -0.04 2.99 2.90 1dgqA2 LYS 178 HE3 -0.63 0.05 -0.03 -0.04 2.99 2.34 1dgqA2 THR 179 H 0.27 0.16 0.04 -0.55 8.28 8.20 1dgqA2 THR 179 HA 0.12 0.03 0.69 -0.75 4.39 4.48 1dgqA2 THR 179 HB 0.20 0.03 0.09 -0.04 4.32 4.59 1dgqA2 THR 179 HG23 0.04 0.02 -0.26 -0.04 1.22 0.98 1dgqA2 GLU 180 H 0.06 0.49 0.56 -0.55 8.60 9.16 1dgqA2 GLU 180 HA 0.03 0.10 0.65 -0.75 4.29 4.32 1dgqA2 GLU 180 HB2 0.19 0.03 0.09 -0.04 2.09 2.36 1dgqA2 GLU 180 HB3 0.32 0.02 0.00 -0.04 1.99 2.29 1dgqA2 GLU 180 HG2 0.07 -0.04 0.10 -0.04 2.34 2.43 1dgqA2 GLU 180 HG3 0.39 -0.05 -0.06 -0.04 2.34 2.58 1dgqA2 PHE 181 H -0.06 0.47 0.29 -0.55 8.34 8.49 1dgqA2 PHE 181 HA 0.17 0.10 0.48 -0.75 4.62 4.61 1dgqA2 PHE 181 HB2 0.20 -0.04 0.11 -0.04 3.15 3.37 1dgqA2 PHE 181 HB3 0.18 0.27 -0.05 -0.04 3.06 3.42 1dgqA2 PHE 181 HD2 0.18 0.19 -0.28 -0.04 7.28 7.32 1dgqA2 PHE 181 HE2 0.17 0.04 -0.34 -0.04 7.38 7.21 1dgqA2 PHE 181 HZ 0.18 0.02 -0.23 -0.04 7.32 7.25 1dgqA2 ASP 182 H 0.25 0.11 0.17 -0.55 8.40 8.38 1dgqA2 ASP 182 HA -0.33 0.16 0.87 -0.75 4.63 4.58 1dgqA2 ASP 182 HB2 -0.10 0.06 0.23 -0.04 2.71 2.85 1dgqA2 ASP 182 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 1dgqA2 PHE 183 H -0.50 0.18 0.09 -0.55 8.34 7.56 1dgqA2 PHE 183 HA 0.25 0.30 0.34 -0.75 4.62 4.76 1dgqA2 PHE 183 HB2 0.05 -0.02 -0.01 -0.04 3.15 3.13 1dgqA2 PHE 183 HB3 0.08 0.11 -0.04 -0.04 3.06 3.17 1dgqA2 PHE 183 HD2 -0.02 0.01 -0.36 -0.04 7.28 6.87 1dgqA2 PHE 183 HE2 -0.23 0.07 -0.27 -0.04 7.38 6.91 1dgqA2 PHE 183 HZ -0.88 0.03 -0.25 -0.04 7.32 6.17 1dgqA2 SER 184 H 0.23 0.75 0.21 -0.55 8.46 9.10 1dgqA2 SER 184 HA 0.07 0.08 0.42 -0.75 4.49 4.30 1dgqA2 SER 184 HB2 0.01 -0.00 -0.00 -0.04 3.95 3.91 1dgqA2 SER 184 HB3 0.07 0.04 -0.11 -0.04 3.93 3.89 1dgqA2 ASP 185 H 0.16 0.05 -0.29 -0.55 8.40 7.77 1dgqA2 ASP 185 HA 0.08 0.04 0.49 -0.75 4.63 4.49 1dgqA2 ASP 185 HB2 0.39 0.11 0.20 -0.04 2.71 3.36 1dgqA2 ASP 185 HB3 0.44 0.05 0.06 -0.04 2.70 3.21 1dgqA2 TYR 186 H 0.36 0.65 -0.05 -0.55 8.29 8.70 1dgqA2 TYR 186 HA 0.09 -0.12 0.37 -0.75 4.56 4.15 1dgqA2 TYR 186 HB2 0.43 -0.09 0.02 -0.04 3.06 3.38 1dgqA2 TYR 186 HB3 0.30 0.23 0.29 -0.04 2.98 3.76 1dgqA2 TYR 186 HD2 0.19 -0.04 0.05 -0.04 7.15 7.31 1dgqA2 TYR 186 HE2 0.18 0.08 0.05 -0.04 6.85 7.12 1dgqA2 VAL 187 H -0.03 0.66 -0.06 -0.55 8.24 8.25 1dgqA2 VAL 187 HA -0.49 0.04 0.40 -0.75 4.13 3.33 1dgqA2 VAL 187 HB -0.05 0.02 0.17 -0.04 2.12 2.22 1dgqA2 VAL 187 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.75 1dgqA2 VAL 187 HG23 0.13 0.02 0.05 -0.04 0.95 1.10 1dgqA2 LYS 188 H -0.28 0.56 -0.14 -0.55 8.42 8.00 1dgqA2 LYS 188 HA -0.42 -0.00 0.44 -0.75 4.32 3.59 1dgqA2 LYS 188 HB2 -0.48 0.02 0.13 -0.04 1.87 1.49 1dgqA2 LYS 188 HB3 -1.06 0.00 0.23 -0.04 1.79 0.92 1dgqA2 LYS 188 HG2 -2.30 -0.00 -0.16 -0.04 1.46 -1.05 1dgqA2 LYS 188 HG3 -0.77 -0.02 0.03 -0.04 1.46 0.66 1dgqA2 LYS 188 HD2 -0.89 -0.03 -0.01 -0.04 1.69 0.72 1dgqA2 LYS 188 HD3 -0.83 -0.04 -0.02 -0.04 1.68 0.75 1dgqA2 LYS 188 HE2 -0.26 0.03 -0.06 -0.04 2.99 2.66 1dgqA2 LYS 188 HE3 -0.15 -0.05 -0.03 -0.04 2.99 2.72 1dgqA2 TRP 189 H -0.40 0.62 0.06 -0.55 7.97 7.71 1dgqA2 TRP 189 HA -0.07 0.08 0.49 -0.75 4.62 4.37 1dgqA2 TRP 189 HB2 -0.11 -0.01 0.05 -0.04 3.23 3.12 1dgqA2 TRP 189 HB3 -0.08 -0.09 0.02 -0.04 3.23 3.04 1dgqA2 TRP 189 HD1 -0.03 -0.04 -0.01 -0.04 7.22 7.10 1dgqA2 TRP 189 HE1 0.00 -0.05 0.02 -0.04 10.20 10.13 1dgqA2 TRP 189 HE3 -0.04 0.04 -0.03 -0.04 7.59 7.52 1dgqA2 TRP 189 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 1dgqA2 TRP 189 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 1dgqA2 TRP 189 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.09 1dgqA2 LYS 190 H -0.15 0.62 0.05 -0.55 8.42 8.38 1dgqA2 LYS 190 HA -0.11 0.03 0.29 -0.75 4.32 3.77 1dgqA2 LYS 190 HB2 -0.05 0.06 -0.25 -0.04 1.87 1.58 1dgqA2 LYS 190 HB3 0.01 -0.09 0.16 -0.04 1.79 1.83 1dgqA2 LYS 190 HG2 -0.33 -0.05 0.02 -0.04 1.46 1.06 1dgqA2 LYS 190 HG3 -0.42 0.23 0.06 -0.04 1.46 1.29 1dgqA2 LYS 190 HD2 -0.12 0.14 0.02 -0.04 1.69 1.69 1dgqA2 LYS 190 HD3 -0.02 -0.11 -0.00 -0.04 1.68 1.51 1dgqA2 LYS 190 HE2 0.08 -0.02 0.01 -0.04 2.99 3.02 1dgqA2 LYS 190 HE3 -0.15 -0.00 0.07 -0.04 2.99 2.87 1dgqA2 ASP 191 H 0.06 0.08 -0.38 -0.55 8.40 7.61 1dgqA2 ASP 191 HA 0.02 0.22 0.69 -0.75 4.63 4.81 1dgqA2 ASP 191 HB2 0.03 0.25 -0.09 -0.04 2.71 2.86 1dgqA2 ASP 191 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 1dgqA2 PRO 192 HA -0.15 0.09 0.27 -0.51 4.44 4.14 1dgqA2 PRO 192 HB2 -0.11 -0.02 0.05 -0.04 2.28 2.16 1dgqA2 PRO 192 HB3 -0.14 0.04 0.02 -0.04 2.02 1.90 1dgqA2 PRO 192 HG2 -0.10 0.11 0.04 -0.04 2.03 2.04 1dgqA2 PRO 192 HG3 -0.08 0.09 -0.01 -0.04 2.03 1.99 1dgqA2 PRO 192 HD2 -0.04 0.09 0.16 -0.04 3.68 3.84 1dgqA2 PRO 192 HD3 0.02 0.31 -0.01 -0.04 3.65 3.92 1dgqA2 ASP 193 H -0.08 0.19 -0.18 -0.55 8.40 7.79 1dgqA2 ASP 193 HA -0.08 0.07 0.24 -0.75 4.63 4.10 1dgqA2 ASP 193 HB2 -0.06 0.02 0.02 -0.04 2.71 2.64 1dgqA2 ASP 193 HB3 -0.06 0.05 -0.02 -0.04 2.70 2.63 1dgqA2 ALA 194 H -0.08 0.11 -0.35 -0.55 8.40 7.53 1dgqA2 ALA 194 HA -0.12 0.06 0.43 -0.75 4.34 3.95 1dgqA2 ALA 194 HB3 -0.14 0.04 0.06 -0.04 1.41 1.33 1dgqA2 LEU 195 H -0.15 0.55 -0.12 -0.55 8.37 8.10 1dgqA2 LEU 195 HA -0.15 0.03 0.27 -0.75 4.35 3.75 1dgqA2 LEU 195 HB2 -0.54 0.07 0.06 -0.04 1.64 1.20 1dgqA2 LEU 195 HB3 -1.53 -0.06 -0.07 -0.04 1.64 -0.06 1dgqA2 LEU 195 HG -0.07 0.01 -0.04 -0.04 1.64 1.49 1dgqA2 LEU 195 HD13 -0.15 -0.02 -0.23 -0.04 0.93 0.49 1dgqA2 LEU 195 HD23 0.04 0.04 -0.24 -0.04 0.89 0.69 1dgqA2 LEU 196 H -0.09 0.59 -0.29 -0.55 8.37 8.02 1dgqA2 LEU 196 HA 0.17 0.02 0.47 -0.75 4.35 4.25 1dgqA2 LEU 196 HB2 -0.06 0.09 0.03 -0.04 1.64 1.65 1dgqA2 LEU 196 HB3 -0.04 -0.09 0.08 -0.04 1.64 1.55 1dgqA2 LEU 196 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 1dgqA2 LEU 196 HD13 -0.15 -0.04 -0.14 -0.04 0.93 0.56 1dgqA2 LEU 196 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1dgqA2 LYS 197 H -0.02 0.57 -0.39 -0.55 8.42 8.03 1dgqA2 LYS 197 HA 0.01 0.00 0.34 -0.75 4.32 3.91 1dgqA2 LYS 197 HB2 -0.04 -0.09 0.09 -0.04 1.87 1.80 1dgqA2 LYS 197 HB3 -0.07 0.07 0.20 -0.04 1.79 1.95 1dgqA2 LYS 197 HG2 -0.06 0.09 0.06 -0.04 1.46 1.51 1dgqA2 LYS 197 HG3 -0.04 -0.06 -0.22 -0.04 1.46 1.09 1dgqA2 LYS 197 HD2 -0.13 -0.08 0.00 -0.04 1.69 1.44 1dgqA2 LYS 197 HD3 -0.18 0.01 0.09 -0.04 1.68 1.56 1dgqA2 LYS 197 HE2 -0.34 -0.06 -0.02 -0.04 2.99 2.53 1dgqA2 LYS 197 HE3 -0.30 0.05 -0.03 -0.04 2.99 2.68 1dgqA2 HIS 198 H 0.17 0.25 -0.46 -0.55 8.41 7.83 1dgqA2 HIS 198 HA 0.04 0.04 0.37 -0.75 4.63 4.32 1dgqA2 HIS 198 HB2 0.07 0.02 0.12 -0.04 3.26 3.43 1dgqA2 HIS 198 HB3 0.14 0.04 0.08 -0.04 3.20 3.42 1dgqA2 HIS 198 HD2 0.06 -0.03 0.14 -0.04 6.97 7.10 1dgqA2 HIS 198 HE1 0.10 0.02 0.07 -0.04 7.75 7.89 1dgqA2 VAL 199 H 0.14 0.56 -0.48 -0.55 8.24 7.91 1dgqA2 VAL 199 HA 0.11 -0.02 0.22 -0.75 4.13 3.69 1dgqA2 VAL 199 HB 0.07 0.10 0.16 -0.04 2.12 2.40 1dgqA2 VAL 199 HG13 0.19 -0.05 -0.14 -0.04 0.97 0.93 1dgqA2 VAL 199 HG23 0.19 -0.02 0.01 -0.04 0.95 1.09 1dgqA2 LYS 200 H 0.05 0.44 0.38 -0.55 8.42 8.74 1dgqA2 LYS 200 HA 0.11 0.07 0.70 -0.75 4.32 4.44 1dgqA2 LYS 200 HB2 0.04 -0.02 0.19 -0.04 1.87 2.03 1dgqA2 LYS 200 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 1dgqA2 LYS 200 HG2 0.07 -0.02 -0.03 -0.04 1.46 1.44 1dgqA2 LYS 200 HG3 0.11 0.19 -0.10 -0.04 1.46 1.62 1dgqA2 LYS 200 HD2 0.10 0.00 0.05 -0.04 1.69 1.80 1dgqA2 LYS 200 HD3 0.06 -0.05 0.01 -0.04 1.68 1.65 1dgqA2 LYS 200 HE2 0.16 0.07 0.00 -0.04 2.99 3.18 1dgqA2 LYS 200 HE3 0.09 -0.05 0.00 -0.04 2.99 3.00 1dgqA2 HIS 201 H 0.21 0.20 0.05 -0.55 8.41 8.32 1dgqA2 HIS 201 HA 0.03 -0.04 0.28 -0.75 4.63 4.15 1dgqA2 HIS 201 HB2 0.10 0.04 0.07 -0.04 3.26 3.44 1dgqA2 HIS 201 HB3 -0.08 0.03 0.08 -0.04 3.20 3.18 1dgqA2 HIS 201 HD2 -0.62 -0.09 0.12 -0.04 6.97 6.33 1dgqA2 HIS 201 HE1 -0.49 -0.01 -0.32 -0.04 7.75 6.90 1dgqA2 MET 202 H 0.07 0.08 0.21 -0.55 8.47 8.28 1dgqA2 MET 202 HA -0.06 0.14 0.36 -0.75 4.52 4.21 1dgqA2 MET 202 HB2 -0.09 0.00 0.12 -0.04 2.15 2.14 1dgqA2 MET 202 HB3 -0.10 -0.17 0.00 -0.04 2.03 1.72 1dgqA2 MET 202 HG2 -0.06 0.04 -0.02 -0.04 2.63 2.54 1dgqA2 MET 202 HG3 -0.04 0.19 0.01 -0.04 2.56 2.68 1dgqA2 MET 202 HE3 -0.09 0.01 -0.33 -0.04 2.10 1.65 1dgqA2 LEU 203 H -0.25 0.59 0.20 -0.55 8.37 8.36 1dgqA2 LEU 203 HA -0.34 -0.05 -0.02 -0.75 4.35 3.19 1dgqA2 LEU 203 HB2 -0.25 0.23 -0.02 -0.04 1.64 1.57 1dgqA2 LEU 203 HB3 -0.27 -0.05 0.16 -0.04 1.64 1.45 1dgqA2 LEU 203 HG -1.05 -0.10 -0.45 -0.04 1.64 0.00 1dgqA2 LEU 203 HD13 -0.30 0.01 -0.08 -0.04 0.93 0.51 1dgqA2 LEU 203 HD23 -0.71 0.00 -0.11 -0.04 0.89 0.03 1dgqA2 LEU 204 H -0.15 0.04 0.05 -0.55 8.37 7.77 1dgqA2 LEU 204 HA -0.09 0.30 0.84 -0.75 4.35 4.65 1dgqA2 LEU 204 HB2 -0.09 -0.32 0.24 -0.04 1.64 1.43 1dgqA2 LEU 204 HB3 -0.07 0.01 0.25 -0.04 1.64 1.80 1dgqA2 LEU 204 HG -0.07 0.00 0.03 -0.04 1.64 1.56 1dgqA2 LEU 204 HD13 -0.08 0.08 -0.10 -0.04 0.93 0.79 1dgqA2 LEU 204 HD23 -0.09 -0.01 -0.18 -0.04 0.89 0.57 1dgqA2 LEU 205 H -0.05 0.08 0.17 -0.55 8.37 8.01 1dgqA2 LEU 205 HA -0.03 0.17 0.50 -0.75 4.35 4.24 1dgqA2 LEU 205 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.61 1dgqA2 LEU 205 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 1dgqA2 LEU 205 HG -0.03 -0.04 0.08 -0.04 1.64 1.62 1dgqA2 LEU 205 HD13 -0.01 0.04 0.00 -0.04 0.93 0.92 1dgqA2 LEU 205 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 1dgqA2 THR 206 H 0.03 0.20 -0.01 -0.55 8.28 7.95 1dgqA2 THR 206 HA -0.02 0.19 0.65 -0.75 4.39 4.46 1dgqA2 THR 206 HB 0.06 0.14 0.19 -0.04 4.32 4.67 1dgqA2 THR 206 HG23 0.14 -0.02 -0.06 -0.04 1.22 1.24 1dgqA2 ASN 207 H 0.25 0.80 -0.20 -0.55 8.53 8.83 1dgqA2 ASN 207 HA 0.16 -0.12 0.51 -0.75 4.76 4.56 1dgqA2 ASN 207 HB2 0.09 0.01 0.16 -0.04 2.88 3.09 1dgqA2 ASN 207 HB3 0.19 0.19 0.06 -0.04 2.79 3.19 1dgqA2 ASN 207 HD21 -0.00 0.64 0.19 -0.04 7.03 7.81 1dgqA2 ASN 207 HD22 0.12 -0.03 0.05 -0.04 7.74 7.84 1dgqA2 THR 208 H 0.12 0.39 -0.12 -0.55 8.28 8.12 1dgqA2 THR 208 HA -0.83 0.14 0.21 -0.75 4.39 3.15 1dgqA2 THR 208 HB -0.76 0.01 0.02 -0.04 4.32 3.55 1dgqA2 THR 208 HG23 -0.40 0.04 -0.09 -0.04 1.22 0.74 1dgqA2 PHE 209 H 0.01 0.02 -0.06 -0.55 8.34 7.75 1dgqA2 PHE 209 HA -0.21 0.20 0.33 -0.75 4.62 4.19 1dgqA2 PHE 209 HB2 -0.07 -0.15 0.08 -0.04 3.15 2.97 1dgqA2 PHE 209 HB3 -0.06 0.09 0.06 -0.04 3.06 3.11 1dgqA2 PHE 209 HD2 -0.07 -0.04 -0.16 -0.04 7.28 6.97 1dgqA2 PHE 209 HE2 0.12 0.13 -0.08 -0.04 7.38 7.51 1dgqA2 PHE 209 HZ 0.25 0.09 -0.09 -0.04 7.32 7.53 1dgqA2 GLY 210 H 0.15 0.00 -0.22 -0.55 8.43 7.81 1dgqA2 GLY 210 HA2 0.09 0.08 0.36 -0.51 4.01 4.03 1dgqA2 GLY 210 HA3 0.19 0.09 0.27 -0.51 4.01 4.04 1dgqA2 ALA 211 H 0.04 0.44 -0.36 -0.55 8.40 7.97 1dgqA2 ALA 211 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 1dgqA2 ALA 211 HB3 -0.12 0.01 -0.01 -0.04 1.41 1.24 1dgqA2 ILE 212 H -0.13 0.64 -0.11 -0.55 8.25 8.09 1dgqA2 ILE 212 HA -0.04 0.03 0.47 -0.75 4.18 3.90 1dgqA2 ILE 212 HB -0.09 0.11 0.24 -0.04 1.89 2.11 1dgqA2 ILE 212 HG12 -0.08 0.03 -0.02 -0.04 1.49 1.38 1dgqA2 ILE 212 HG13 -0.23 -0.03 0.01 -0.04 1.21 0.92 1dgqA2 ILE 212 HG23 -0.02 0.00 -0.07 -0.04 0.93 0.81 1dgqA2 ILE 212 HD13 -0.22 -0.01 -0.12 -0.04 0.88 0.48 1dgqA2 ASN 213 H -0.01 0.59 -0.06 -0.55 8.53 8.51 1dgqA2 ASN 213 HA -0.00 -0.01 0.35 -0.75 4.76 4.34 1dgqA2 ASN 213 HB2 0.00 0.08 0.15 -0.04 2.88 3.08 1dgqA2 ASN 213 HB3 0.00 -0.01 -0.04 -0.04 2.79 2.70 1dgqA2 ASN 213 HD21 0.06 0.52 0.09 -0.04 7.03 7.66 1dgqA2 ASN 213 HD22 0.08 0.20 -0.09 -0.04 7.74 7.88 1dgqA2 TYR 214 H -0.10 0.66 -0.14 -0.55 8.29 8.15 1dgqA2 TYR 214 HA -0.30 -0.01 0.37 -0.75 4.56 3.88 1dgqA2 TYR 214 HB2 -1.60 0.01 0.09 -0.04 3.06 1.52 1dgqA2 TYR 214 HB3 -0.54 0.13 0.18 -0.04 2.98 2.71 1dgqA2 TYR 214 HD2 -0.23 0.03 -0.08 -0.04 7.15 6.84 1dgqA2 TYR 214 HE2 0.07 -0.01 -0.14 -0.04 6.85 6.74 1dgqA2 VAL 215 H 0.02 0.68 -0.16 -0.55 8.24 8.23 1dgqA2 VAL 215 HA -0.20 -0.08 0.29 -0.75 4.13 3.40 1dgqA2 VAL 215 HB 0.06 0.15 0.17 -0.04 2.12 2.46 1dgqA2 VAL 215 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.89 1dgqA2 VAL 215 HG23 0.07 -0.03 -0.07 -0.04 0.95 0.88 1dgqA2 ALA 216 H 0.04 0.65 -0.19 -0.55 8.40 8.36 1dgqA2 ALA 216 HA 0.12 0.02 0.26 -0.75 4.34 3.98 1dgqA2 ALA 216 HB3 -0.00 0.06 -0.08 -0.04 1.41 1.35 1dgqA2 THR 217 H -0.03 0.37 -0.31 -0.55 8.28 7.76 1dgqA2 THR 217 HA 0.00 0.15 0.59 -0.75 4.39 4.38 1dgqA2 THR 217 HB -0.01 -0.05 -0.03 -0.04 4.32 4.19 1dgqA2 THR 217 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.10 1dgqA2 GLU 218 H -0.18 0.59 0.16 -0.55 8.60 8.63 1dgqA2 GLU 218 HA -0.08 0.08 0.44 -0.75 4.29 3.98 1dgqA2 GLU 218 HB2 -0.79 0.04 -0.00 -0.04 2.09 1.29 1dgqA2 GLU 218 HB3 -0.19 -0.05 0.06 -0.04 1.99 1.76 1dgqA2 GLU 218 HG2 -0.06 0.01 0.05 -0.04 2.34 2.30 1dgqA2 GLU 218 HG3 0.09 -0.06 0.00 -0.04 2.34 2.33 1dgqA2 VAL 219 H -0.18 0.40 -0.08 -0.55 8.24 7.83 1dgqA2 VAL 219 HA -0.14 0.10 0.84 -0.75 4.13 4.17 1dgqA2 VAL 219 HB -0.23 0.11 0.10 -0.04 2.12 2.06 1dgqA2 VAL 219 HG13 -0.33 -0.02 -0.11 -0.04 0.97 0.47 1dgqA2 VAL 219 HG23 -0.51 -0.01 -0.23 -0.04 0.95 0.16 1dgqA2 PHE 220 H 0.17 0.61 -0.02 -0.55 8.34 8.55 1dgqA2 PHE 220 HA 0.21 0.01 0.45 -0.75 4.62 4.53 1dgqA2 PHE 220 HB2 -0.00 0.25 0.14 -0.04 3.15 3.50 1dgqA2 PHE 220 HB3 -0.01 0.01 0.11 -0.04 3.06 3.13 1dgqA2 PHE 220 HD2 -0.03 0.02 -0.23 -0.04 7.28 7.00 1dgqA2 PHE 220 HE2 0.01 0.01 -0.14 -0.04 7.38 7.22 1dgqA2 PHE 220 HZ 0.06 0.14 -0.47 -0.04 7.32 7.01 1dgqA2 ARG 221 H 0.18 0.61 -0.01 -0.55 8.46 8.69 1dgqA2 ARG 221 HA 0.06 0.19 0.78 -0.75 4.34 4.62 1dgqA2 ARG 221 HB2 0.06 -0.02 -0.06 -0.04 1.90 1.83 1dgqA2 ARG 221 HB3 0.04 -0.13 0.01 -0.04 1.80 1.68 1dgqA2 ARG 221 HG2 0.03 0.11 -0.10 -0.04 1.67 1.68 1dgqA2 ARG 221 HG3 0.03 -0.04 -0.73 -0.04 1.67 0.89 1dgqA2 ARG 221 HD2 0.02 -0.13 -0.02 -0.04 3.22 3.05 1dgqA2 ARG 221 HD3 0.01 0.12 0.02 -0.04 3.22 3.32 1dgqA2 GLU 222 H 0.02 0.26 0.13 -0.55 8.60 8.47 1dgqA2 GLU 222 HA -0.01 0.21 0.25 -0.75 4.29 3.99 1dgqA2 GLU 222 HB2 -0.01 0.12 0.13 -0.04 2.09 2.29 1dgqA2 GLU 222 HB3 0.00 -0.05 0.10 -0.04 1.99 2.01 1dgqA2 GLU 222 HG2 -0.00 -0.03 -0.13 -0.04 2.34 2.13 1dgqA2 GLU 222 HG3 -0.02 0.07 -0.05 -0.04 2.34 2.29 1dgqA2 GLU 223 H 0.03 0.11 -0.16 -0.55 8.60 8.03 1dgqA2 GLU 223 HA 0.03 0.11 0.39 -0.75 4.29 4.06 1dgqA2 GLU 223 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 1dgqA2 GLU 223 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1dgqA2 GLU 223 HG2 0.04 -0.11 -0.04 -0.04 2.34 2.18 1dgqA2 GLU 223 HG3 0.04 0.06 -0.16 -0.04 2.34 2.24 1dgqA2 LEU 224 H 0.08 0.23 -0.41 -0.55 8.37 7.72 1dgqA2 LEU 224 HA 0.09 0.10 0.59 -0.75 4.35 4.38 1dgqA2 LEU 224 HB2 0.17 0.21 0.16 -0.04 1.64 2.13 1dgqA2 LEU 224 HB3 0.10 -0.15 0.21 -0.04 1.64 1.77 1dgqA2 LEU 224 HG 0.06 -0.10 -0.01 -0.04 1.64 1.55 1dgqA2 LEU 224 HD13 0.01 0.00 0.08 -0.04 0.93 0.98 1dgqA2 LEU 224 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 1dgqA2 GLY 225 H 0.09 0.47 -0.52 -0.55 8.43 7.92 1dgqA2 GLY 225 HA2 0.05 0.14 0.22 -0.51 4.01 3.92 1dgqA2 GLY 225 HA3 0.17 -0.05 0.56 -0.51 4.01 4.18 1dgqA2 ALA 226 H 0.06 0.40 -0.09 -0.55 8.40 8.23 1dgqA2 ALA 226 HA -1.04 0.08 0.42 -0.75 4.34 3.04 1dgqA2 ALA 226 HB3 -0.05 -0.01 -0.22 -0.04 1.41 1.09 1dgqA2 ARG 227 H -0.31 0.29 0.18 -0.55 8.46 8.06 1dgqA2 ARG 227 HA -0.09 0.05 0.38 -0.75 4.34 3.92 1dgqA2 ARG 227 HB2 -0.14 0.01 0.09 -0.04 1.90 1.82 1dgqA2 ARG 227 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.65 1dgqA2 ARG 227 HG2 -0.06 -0.03 -0.03 -0.04 1.67 1.50 1dgqA2 ARG 227 HG3 -0.09 0.11 0.06 -0.04 1.67 1.71 1dgqA2 ARG 227 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1dgqA2 ARG 227 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1dgqA2 PRO 228 HA -0.07 0.12 0.18 -0.51 4.44 4.16 1dgqA2 PRO 228 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 1dgqA2 PRO 228 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.03 1dgqA2 PRO 228 HG2 -0.04 0.01 0.09 -0.04 2.03 2.04 1dgqA2 PRO 228 HG3 -0.04 -0.00 0.08 -0.04 2.03 2.03 1dgqA2 PRO 228 HD2 -0.05 0.05 0.21 -0.04 3.68 3.84 1dgqA2 PRO 228 HD3 -0.05 0.18 0.25 -0.04 3.65 3.99 1dgqA2 ASP 229 H -0.06 -0.01 -0.20 -0.55 8.40 7.58 1dgqA2 ASP 229 HA -0.06 0.05 0.49 -0.75 4.63 4.36 1dgqA2 ASP 229 HB2 -0.05 0.07 0.04 -0.04 2.71 2.72 1dgqA2 ASP 229 HB3 -0.05 -0.10 0.06 -0.04 2.70 2.57 1dgqA2 ALA 230 H -0.09 -0.15 -0.35 -0.55 8.40 7.26 1dgqA2 ALA 230 HA -0.10 0.33 0.29 -0.75 4.34 4.10 1dgqA2 ALA 230 HB3 -0.13 -0.08 -0.16 -0.04 1.41 1.00 1dgqA2 THR 231 H -0.08 0.84 0.21 -0.55 8.28 8.70 1dgqA2 THR 231 HA -0.04 0.03 0.56 -0.75 4.39 4.19 1dgqA2 THR 231 HB -0.01 -0.17 0.20 -0.04 4.32 4.30 1dgqA2 THR 231 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 1dgqA2 LYS 232 H -0.06 0.18 0.20 -0.55 8.42 8.19 1dgqA2 LYS 232 HA 0.07 0.11 0.45 -0.75 4.32 4.19 1dgqA2 LYS 232 HB2 -0.19 -0.02 0.30 -0.04 1.87 1.92 1dgqA2 LYS 232 HB3 -0.54 -0.08 0.15 -0.04 1.79 1.27 1dgqA2 LYS 232 HG2 -0.13 0.29 0.09 -0.04 1.46 1.68 1dgqA2 LYS 232 HG3 -0.21 -0.04 0.06 -0.04 1.46 1.24 1dgqA2 LYS 232 HD2 -0.21 -0.02 -0.01 -0.04 1.69 1.41 1dgqA2 LYS 232 HD3 -0.65 -0.10 -0.02 -0.04 1.68 0.87 1dgqA2 LYS 232 HE2 0.04 -0.14 -0.17 -0.04 2.99 2.67 1dgqA2 LYS 232 HE3 0.06 -0.06 -0.16 -0.04 2.99 2.80 1dgqA2 VAL 233 H 0.18 0.78 0.35 -0.55 8.24 8.99 1dgqA2 VAL 233 HA 0.12 0.08 0.72 -0.75 4.13 4.29 1dgqA2 VAL 233 HB 0.11 0.02 0.05 -0.04 2.12 2.25 1dgqA2 VAL 233 HG13 0.15 -0.03 -0.14 -0.04 0.97 0.91 1dgqA2 VAL 233 HG23 0.10 0.02 -0.18 -0.04 0.95 0.84 1dgqA2 LEU 234 H 0.15 0.79 0.31 -0.55 8.37 9.07 1dgqA2 LEU 234 HA 0.18 0.12 0.93 -0.75 4.35 4.83 1dgqA2 LEU 234 HB2 0.31 0.02 -0.19 -0.04 1.64 1.74 1dgqA2 LEU 234 HB3 0.12 0.03 -0.01 -0.04 1.64 1.74 1dgqA2 LEU 234 HG 0.20 -0.02 -0.05 -0.04 1.64 1.73 1dgqA2 LEU 234 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.93 1dgqA2 LEU 234 HD23 0.09 -0.01 -0.26 -0.04 0.89 0.67 1dgqA2 ILE 235 H 0.12 0.65 0.19 -0.55 8.25 8.67 1dgqA2 ILE 235 HA 0.29 0.26 0.94 -0.75 4.18 4.91 1dgqA2 ILE 235 HB 0.31 -0.06 0.08 -0.04 1.89 2.18 1dgqA2 ILE 235 HG12 0.25 0.05 -0.20 -0.04 1.49 1.54 1dgqA2 ILE 235 HG13 0.08 0.00 -0.17 -0.04 1.21 1.08 1dgqA2 ILE 235 HG23 0.37 -0.01 -0.21 -0.04 0.93 1.04 1dgqA2 ILE 235 HD13 0.12 0.00 -0.10 -0.04 0.88 0.86 1dgqA2 ILE 236 H 0.19 0.91 0.37 -0.55 8.25 9.17 1dgqA2 ILE 236 HA 0.18 0.22 0.81 -0.75 4.18 4.64 1dgqA2 ILE 236 HB 0.09 0.00 0.16 -0.04 1.89 2.10 1dgqA2 ILE 236 HG12 -0.08 -0.10 -0.06 -0.04 1.49 1.21 1dgqA2 ILE 236 HG13 0.03 -0.02 -0.09 -0.04 1.21 1.09 1dgqA2 ILE 236 HG23 0.08 -0.04 -0.16 -0.04 0.93 0.77 1dgqA2 ILE 236 HD13 0.05 0.08 -0.09 -0.04 0.88 0.88 1dgqA2 ILE 237 H 0.30 0.73 0.30 -0.55 8.25 9.03 1dgqA2 ILE 237 HA 0.10 0.17 0.92 -0.75 4.18 4.62 1dgqA2 ILE 237 HB 0.23 -0.13 0.20 -0.04 1.89 2.15 1dgqA2 ILE 237 HG12 0.07 0.09 -0.34 -0.04 1.49 1.27 1dgqA2 ILE 237 HG13 0.29 0.09 -0.30 -0.04 1.21 1.25 1dgqA2 ILE 237 HG23 -0.07 -0.01 0.01 -0.04 0.93 0.82 1dgqA2 ILE 237 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 1dgqA2 THR 238 H 0.13 0.82 0.30 -0.55 8.28 8.98 1dgqA2 THR 238 HA 0.24 0.02 0.87 -0.75 4.39 4.76 1dgqA2 THR 238 HB 0.45 0.09 -0.13 -0.04 4.32 4.69 1dgqA2 THR 238 HG23 0.17 0.01 -0.12 -0.04 1.22 1.25 1dgqA2 ASP 239 H 0.21 0.12 0.22 -0.55 8.40 8.40 1dgqA2 ASP 239 HA 0.28 0.16 0.92 -0.75 4.63 5.24 1dgqA2 ASP 239 HB2 0.14 -0.03 0.14 -0.04 2.71 2.92 1dgqA2 ASP 239 HB3 0.27 0.04 0.05 -0.04 2.70 3.02 1dgqA2 GLY 240 H 0.17 0.03 0.06 -0.55 8.43 8.14 1dgqA2 GLY 240 HA2 -1.01 0.13 0.71 -0.51 4.01 3.33 1dgqA2 GLY 240 HA3 -0.22 0.02 0.27 -0.51 4.01 3.56 1dgqA2 GLU 241 H -0.51 0.13 0.15 -0.55 8.60 7.82 1dgqA2 GLU 241 HA 0.43 0.10 0.47 -0.75 4.29 4.54 1dgqA2 GLU 241 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 1dgqA2 GLU 241 HB3 0.17 0.08 -0.01 -0.04 1.99 2.19 1dgqA2 GLU 241 HG2 0.10 0.08 0.03 -0.04 2.34 2.51 1dgqA2 GLU 241 HG3 -0.37 -0.08 0.02 -0.04 2.34 1.88 1dgqA2 ALA 242 H 0.39 0.20 0.10 -0.55 8.40 8.54 1dgqA2 ALA 242 HA 0.09 0.17 0.49 -0.75 4.34 4.34 1dgqA2 ALA 242 HB3 -0.50 -0.02 0.18 -0.04 1.41 1.03 1dgqA2 THR 243 H 0.13 0.55 0.50 -0.55 8.28 8.91 1dgqA2 THR 243 HA 0.11 0.09 0.17 -0.75 4.39 4.00 1dgqA2 THR 243 HB 0.05 0.08 0.02 -0.04 4.32 4.43 1dgqA2 THR 243 HG23 0.04 0.07 0.10 -0.04 1.22 1.39 1dgqA2 ASP 244 H 0.16 -0.00 -0.34 -0.55 8.40 7.67 1dgqA2 ASP 244 HA 0.03 0.13 0.25 -0.75 4.63 4.28 1dgqA2 ASP 244 HB2 0.09 0.02 0.09 -0.04 2.71 2.87 1dgqA2 ASP 244 HB3 0.18 -0.23 0.06 -0.04 2.70 2.66 1dgqA2 SER 245 H 0.18 0.41 -0.24 -0.55 8.46 8.27 1dgqA2 SER 245 HA -0.34 0.01 0.28 -0.75 4.49 3.69 1dgqA2 SER 245 HB2 -0.09 0.14 -0.04 -0.04 3.95 3.92 1dgqA2 SER 245 HB3 -0.08 -0.02 0.16 -0.04 3.93 3.95 1dgqA2 GLY 246 H -1.50 -0.17 -0.25 -0.55 8.43 5.97 1dgqA2 GLY 246 HA2 -0.32 0.23 0.54 -0.51 4.01 3.95 1dgqA2 GLY 246 HA3 -0.32 -0.12 0.28 -0.51 4.01 3.34 1dgqA2 ASN 247 H -0.03 0.22 0.16 -0.55 8.53 8.34 1dgqA2 ASN 247 HA 0.16 0.21 0.61 -0.75 4.76 4.98 1dgqA2 ASN 247 HB2 0.04 0.04 0.13 -0.04 2.88 3.05 1dgqA2 ASN 247 HB3 -0.01 0.09 -0.20 -0.04 2.79 2.62 1dgqA2 ASN 247 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1dgqA2 ASN 247 HD22 0.03 0.02 -0.13 -0.04 7.74 7.61 1dgqA2 ILE 248 H 0.14 0.18 0.13 -0.55 8.25 8.16 1dgqA2 ILE 248 HA 0.07 0.10 0.40 -0.75 4.18 4.00 1dgqA2 ILE 248 HB 0.02 0.04 0.15 -0.04 1.89 2.06 1dgqA2 ILE 248 HG12 0.13 -0.05 -0.13 -0.04 1.49 1.41 1dgqA2 ILE 248 HG13 0.08 -0.02 -0.14 -0.04 1.21 1.08 1dgqA2 ILE 248 HG23 0.04 0.00 -0.10 -0.04 0.93 0.84 1dgqA2 ILE 248 HD13 0.03 0.09 0.01 -0.04 0.88 0.96 1dgqA2 ASP 249 H 0.05 0.07 0.10 -0.55 8.40 8.07 1dgqA2 ASP 249 HA 0.01 0.17 0.39 -0.75 4.63 4.45 1dgqA2 ASP 249 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 1dgqA2 ASP 249 HB3 0.01 0.10 0.06 -0.04 2.70 2.83 1dgqA2 ALA 250 H 0.01 -0.01 -0.25 -0.55 8.40 7.60 1dgqA2 ALA 250 HA -0.01 0.09 0.35 -0.75 4.34 4.01 1dgqA2 ALA 250 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1dgqA2 ALA 251 H -0.01 0.39 -0.60 -0.55 8.40 7.63 1dgqA2 ALA 251 HA -0.07 0.16 0.70 -0.75 4.34 4.37 1dgqA2 ALA 251 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 1dgqA2 LYS 252 H -0.03 0.50 -0.12 -0.55 8.42 8.21 1dgqA2 LYS 252 HA -0.04 0.07 0.30 -0.75 4.32 3.90 1dgqA2 LYS 252 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.87 1dgqA2 LYS 252 HB3 -0.02 -0.07 0.22 -0.04 1.79 1.88 1dgqA2 LYS 252 HG2 -0.04 0.03 0.10 -0.04 1.46 1.51 1dgqA2 LYS 252 HG3 -0.04 0.02 -0.11 -0.04 1.46 1.29 1dgqA2 LYS 252 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1dgqA2 LYS 252 HD3 -0.02 -0.02 0.08 -0.04 1.68 1.68 1dgqA2 LYS 252 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 1dgqA2 LYS 252 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.87 1dgqA2 ASP 253 H -0.08 0.07 -0.30 -0.55 8.40 7.55 1dgqA2 ASP 253 HA -0.09 0.07 0.52 -0.75 4.63 4.37 1dgqA2 ASP 253 HB2 -0.11 0.03 -0.00 -0.04 2.71 2.58 1dgqA2 ASP 253 HB3 -0.09 0.01 0.09 -0.04 2.70 2.66 1dgqA2 ILE 254 H -0.13 0.47 -0.25 -0.55 8.25 7.80 1dgqA2 ILE 254 HA -0.22 0.12 0.66 -0.75 4.18 4.00 1dgqA2 ILE 254 HB -0.14 0.07 0.10 -0.04 1.89 1.89 1dgqA2 ILE 254 HG12 -0.47 0.05 -0.02 -0.04 1.49 1.01 1dgqA2 ILE 254 HG13 -0.22 -0.12 0.01 -0.04 1.21 0.84 1dgqA2 ILE 254 HG23 -0.23 -0.02 -0.14 -0.04 0.93 0.50 1dgqA2 ILE 254 HD13 -0.40 -0.00 0.03 -0.04 0.88 0.46 1dgqA2 ILE 255 H -0.09 0.73 0.31 -0.55 8.25 8.65 1dgqA2 ILE 255 HA -0.27 0.09 0.54 -0.75 4.18 3.79 1dgqA2 ILE 255 HB 0.04 -0.13 0.22 -0.04 1.89 1.99 1dgqA2 ILE 255 HG12 -0.05 0.14 0.02 -0.04 1.49 1.56 1dgqA2 ILE 255 HG13 0.02 -0.04 -0.06 -0.04 1.21 1.08 1dgqA2 ILE 255 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.62 1dgqA2 ILE 255 HD13 -0.13 0.02 -0.11 -0.04 0.88 0.62 1dgqA2 ARG 256 H -0.19 0.32 0.17 -0.55 8.46 8.21 1dgqA2 ARG 256 HA 0.04 0.21 0.76 -0.75 4.34 4.60 1dgqA2 ARG 256 HB2 -0.07 -0.04 0.18 -0.04 1.90 1.92 1dgqA2 ARG 256 HB3 0.00 -0.10 -0.08 -0.04 1.80 1.58 1dgqA2 ARG 256 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1dgqA2 ARG 256 HG3 0.00 -0.09 -0.05 -0.04 1.67 1.49 1dgqA2 ARG 256 HD2 -0.04 -0.14 -0.06 -0.04 3.22 2.94 1dgqA2 ARG 256 HD3 -0.08 0.17 -0.06 -0.04 3.22 3.22 1dgqA2 TYR 257 H 0.21 0.74 0.39 -0.55 8.29 9.08 1dgqA2 TYR 257 HA 0.31 0.17 0.84 -0.75 4.56 5.13 1dgqA2 TYR 257 HB2 0.24 0.01 0.04 -0.04 3.06 3.32 1dgqA2 TYR 257 HB3 0.18 -0.13 0.08 -0.04 2.98 3.07 1dgqA2 TYR 257 HD2 0.22 -0.08 -0.15 -0.04 7.15 7.10 1dgqA2 TYR 257 HE2 -0.05 -0.06 -0.13 -0.04 6.85 6.57 1dgqA2 ILE 258 H -0.28 0.85 0.29 -0.55 8.25 8.55 1dgqA2 ILE 258 HA 0.12 0.20 0.98 -0.75 4.18 4.73 1dgqA2 ILE 258 HB 0.04 0.07 -0.33 -0.04 1.89 1.63 1dgqA2 ILE 258 HG12 -0.11 -0.09 -0.43 -0.04 1.49 0.82 1dgqA2 ILE 258 HG13 0.04 0.02 -0.14 -0.04 1.21 1.09 1dgqA2 ILE 258 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.74 1dgqA2 ILE 258 HD13 0.10 -0.02 -0.14 -0.04 0.88 0.78 1dgqA2 ILE 259 H 0.11 0.77 0.28 -0.55 8.25 8.85 1dgqA2 ILE 259 HA 0.04 0.27 0.93 -0.75 4.18 4.66 1dgqA2 ILE 259 HB -0.02 -0.12 0.29 -0.04 1.89 2.00 1dgqA2 ILE 259 HG12 0.15 0.05 -0.10 -0.04 1.49 1.55 1dgqA2 ILE 259 HG13 0.18 0.08 -0.08 -0.04 1.21 1.35 1dgqA2 ILE 259 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1dgqA2 ILE 259 HD13 -0.28 -0.01 -0.08 -0.04 0.88 0.46 1dgqA2 GLY 260 H -0.06 0.73 0.17 -0.55 8.43 8.72 1dgqA2 GLY 260 HA2 -0.30 0.19 0.74 -0.51 4.01 4.12 1dgqA2 GLY 260 HA3 -0.37 -0.02 0.28 -0.51 4.01 3.39 1dgqA2 ILE 261 H 0.20 0.71 0.31 -0.55 8.25 8.92 1dgqA2 ILE 261 HA -0.06 0.23 0.46 -0.75 4.18 4.06 1dgqA2 ILE 261 HB -0.14 -0.16 0.11 -0.04 1.89 1.66 1dgqA2 ILE 261 HG12 0.06 0.15 -0.29 -0.04 1.49 1.37 1dgqA2 ILE 261 HG13 -0.05 -0.06 -0.14 -0.04 1.21 0.92 1dgqA2 ILE 261 HG23 -1.00 0.03 -0.12 -0.04 0.93 -0.20 1dgqA2 ILE 261 HD13 -0.09 0.00 -0.16 -0.04 0.88 0.59 1dgqA2 GLY 262 H -0.06 0.73 -0.03 -0.55 8.43 8.52 1dgqA2 GLY 262 HA2 0.09 -0.02 -0.25 -0.51 4.01 3.33 1dgqA2 GLY 262 HA3 0.01 0.05 0.16 -0.51 4.01 3.72 1dgqA2 LYS 263 H 0.02 0.44 -0.46 -0.55 8.42 7.86 1dgqA2 LYS 263 HA -0.01 0.19 0.76 -0.75 4.32 4.50 1dgqA2 LYS 263 HB2 0.15 -0.00 0.16 -0.04 1.87 2.15 1dgqA2 LYS 263 HB3 0.08 0.04 0.07 -0.04 1.79 1.94 1dgqA2 LYS 263 HG2 -0.16 -0.07 -0.11 -0.04 1.46 1.07 1dgqA2 LYS 263 HG3 0.16 -0.01 0.00 -0.04 1.46 1.57 1dgqA2 LYS 263 HD2 -0.07 0.14 -0.31 -0.04 1.69 1.41 1dgqA2 LYS 263 HD3 -0.17 -0.14 -0.01 -0.04 1.68 1.33 1dgqA2 LYS 263 HE2 0.05 0.06 0.05 -0.04 2.99 3.11 1dgqA2 LYS 263 HE3 0.09 -0.00 0.02 -0.04 2.99 3.06 1dgqA2 HIS 264 H 0.03 0.29 0.25 -0.55 8.41 8.43 1dgqA2 HIS 264 HA -0.19 0.18 0.85 -0.75 4.63 4.71 1dgqA2 HIS 264 HB2 -0.94 0.13 0.18 -0.04 3.26 2.59 1dgqA2 HIS 264 HB3 -0.50 -0.06 0.09 -0.04 3.20 2.69 1dgqA2 HIS 264 HD2 -0.10 0.03 0.02 -0.04 6.97 6.88 1dgqA2 HIS 264 HE1 -0.04 0.04 0.03 -0.04 7.75 7.73 1dgqA2 PHE 265 H -0.18 0.30 0.04 -0.55 8.34 7.96 1dgqA2 PHE 265 HA 0.03 0.05 0.05 -0.75 4.62 3.99 1dgqA2 PHE 265 HB2 0.01 0.14 -0.38 -0.04 3.15 2.88 1dgqA2 PHE 265 HB3 0.01 0.03 -0.03 -0.04 3.06 3.02 1dgqA2 PHE 265 HD2 0.01 0.08 -0.33 -0.04 7.28 7.00 1dgqA2 PHE 265 HE2 0.06 -0.04 -0.44 -0.04 7.38 6.91 1dgqA2 PHE 265 HZ 0.13 0.09 -0.48 -0.04 7.32 7.02 1dgqA2 GLN 266 H 0.00 0.28 -1.17 -0.55 8.47 7.03 1dgqA2 GLN 266 HA 0.04 0.13 0.67 -0.75 4.36 4.45 1dgqA2 GLN 266 HB2 0.00 -0.03 0.02 -0.04 2.15 2.09 1dgqA2 GLN 266 HB3 0.01 0.14 -0.02 -0.04 2.02 2.10 1dgqA2 GLN 266 HG2 -0.04 0.03 -0.41 -0.04 2.40 1.95 1dgqA2 GLN 266 HG3 -0.03 -0.07 -0.12 -0.04 2.39 2.13 1dgqA2 GLN 266 HE21 -0.02 0.59 0.20 -0.04 6.97 7.70 1dgqA2 GLN 266 HE22 -0.02 -0.12 0.09 -0.04 7.69 7.60 1dgqA2 THR 267 H -0.01 0.46 0.13 -0.55 8.28 8.32 1dgqA2 THR 267 HA 0.00 0.13 0.67 -0.75 4.39 4.44 1dgqA2 THR 267 HB -0.01 -0.13 0.05 -0.04 4.32 4.19 1dgqA2 THR 267 HG23 -0.03 0.03 0.03 -0.04 1.22 1.21 1dgqA2 LYS 268 H 0.01 0.27 0.17 -0.55 8.42 8.32 1dgqA2 LYS 268 HA 0.02 0.12 0.22 -0.75 4.32 3.92 1dgqA2 LYS 268 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 1dgqA2 LYS 268 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 1dgqA2 LYS 268 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 1dgqA2 LYS 268 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.28 1dgqA2 LYS 268 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 1dgqA2 LYS 268 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1dgqA2 LYS 268 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 1dgqA2 LYS 268 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 1dgqA2 GLU 269 H 0.00 0.11 -0.16 -0.55 8.60 8.01 1dgqA2 GLU 269 HA -0.02 0.10 0.36 -0.75 4.29 3.99 1dgqA2 GLU 269 HB2 0.01 0.06 -0.00 -0.04 2.09 2.11 1dgqA2 GLU 269 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 1dgqA2 GLU 269 HG2 0.00 -0.11 -0.03 -0.04 2.34 2.17 1dgqA2 GLU 269 HG3 0.01 0.02 -0.09 -0.04 2.34 2.24 1dgqA2 SER 270 H 0.02 0.21 -0.41 -0.55 8.46 7.74 1dgqA2 SER 270 HA 0.09 0.01 0.38 -0.75 4.49 4.21 1dgqA2 SER 270 HB2 0.05 0.17 -0.03 -0.04 3.95 4.09 1dgqA2 SER 270 HB3 -0.12 -0.13 -0.13 -0.04 3.93 3.50 1dgqA2 GLN 271 H 0.07 0.53 -0.15 -0.55 8.47 8.37 1dgqA2 GLN 271 HA 0.04 -0.02 0.31 -0.75 4.36 3.94 1dgqA2 GLN 271 HB2 -0.04 0.11 0.08 -0.04 2.15 2.26 1dgqA2 GLN 271 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 1dgqA2 GLN 271 HG2 0.13 0.03 -0.06 -0.04 2.40 2.45 1dgqA2 GLN 271 HG3 0.11 0.00 -0.39 -0.04 2.39 2.07 1dgqA2 GLN 271 HE21 0.08 0.53 0.00 -0.04 6.97 7.54 1dgqA2 GLN 271 HE22 0.05 -0.05 -0.06 -0.04 7.69 7.59 1dgqA2 GLU 272 H -0.20 0.66 -0.22 -0.55 8.60 8.28 1dgqA2 GLU 272 HA -0.93 0.00 0.28 -0.75 4.29 2.89 1dgqA2 GLU 272 HB2 -0.11 0.17 0.08 -0.04 2.09 2.18 1dgqA2 GLU 272 HB3 -0.12 -0.02 0.01 -0.04 1.99 1.82 1dgqA2 GLU 272 HG2 -0.10 0.12 -0.03 -0.04 2.34 2.29 1dgqA2 GLU 272 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.19 1dgqA2 THR 273 H -0.18 0.45 -0.49 -0.55 8.28 7.51 1dgqA2 THR 273 HA -0.33 0.07 0.49 -0.75 4.39 3.86 1dgqA2 THR 273 HB -0.11 -0.08 0.09 -0.04 4.32 4.18 1dgqA2 THR 273 HG23 0.06 0.04 0.06 -0.04 1.22 1.34 1dgqA2 LEU 274 H -0.42 0.41 -0.10 -0.55 8.37 7.72 1dgqA2 LEU 274 HA -0.63 -0.05 0.29 -0.75 4.35 3.20 1dgqA2 LEU 274 HB2 -0.19 0.18 0.07 -0.04 1.64 1.67 1dgqA2 LEU 274 HB3 -0.22 0.00 -0.07 -0.04 1.64 1.31 1dgqA2 LEU 274 HG -0.46 0.07 0.02 -0.04 1.64 1.22 1dgqA2 LEU 274 HD13 -0.45 -0.01 -0.07 -0.04 0.93 0.36 1dgqA2 LEU 274 HD23 -0.97 -0.03 -0.14 -0.04 0.89 -0.29 1dgqA2 HIS 275 H -0.29 0.33 -0.33 -0.55 8.41 7.57 1dgqA2 HIS 275 HA -0.12 0.01 0.30 -0.75 4.63 4.07 1dgqA2 HIS 275 HB2 -0.11 0.21 0.04 -0.04 3.26 3.36 1dgqA2 HIS 275 HB3 -0.07 -0.06 0.01 -0.04 3.20 3.03 1dgqA2 HIS 275 HD2 -0.12 -0.06 -0.12 -0.04 6.97 6.63 1dgqA2 HIS 275 HE1 -0.03 -0.03 -0.12 -0.04 7.75 7.53 1dgqA2 LYS 276 H -0.29 0.33 -0.42 -0.55 8.42 7.49 1dgqA2 LYS 276 HA -0.01 0.07 0.51 -0.75 4.32 4.13 1dgqA2 LYS 276 HB2 -0.18 0.03 0.10 -0.04 1.87 1.79 1dgqA2 LYS 276 HB3 0.06 -0.07 0.01 -0.04 1.79 1.74 1dgqA2 LYS 276 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1dgqA2 LYS 276 HG3 -0.13 0.23 0.12 -0.04 1.46 1.64 1dgqA2 LYS 276 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 1dgqA2 LYS 276 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 1dgqA2 LYS 276 HE2 -0.04 0.03 -0.14 -0.04 2.99 2.79 1dgqA2 LYS 276 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.90 1dgqA2 PHE 277 H -0.55 0.32 -0.04 -0.55 8.34 7.52 1dgqA2 PHE 277 HA -0.14 -0.07 0.37 -0.75 4.62 4.03 1dgqA2 PHE 277 HB2 -0.15 0.09 0.02 -0.04 3.15 3.07 1dgqA2 PHE 277 HB3 -0.19 -0.07 -0.06 -0.04 3.06 2.70 1dgqA2 PHE 277 HD2 -0.30 0.02 -0.13 -0.04 7.28 6.83 1dgqA2 PHE 277 HE2 -0.28 -0.04 -0.06 -0.04 7.38 6.96 1dgqA2 PHE 277 HZ -0.08 -0.11 0.02 -0.04 7.32 7.11 1dgqA2 ALA 278 H -0.03 0.53 -0.17 -0.55 8.40 8.19 1dgqA2 ALA 278 HA -0.02 0.05 0.30 -0.75 4.34 3.91 1dgqA2 ALA 278 HB3 -0.02 -0.03 -0.02 -0.04 1.41 1.30 1dgqA2 SER 279 H -0.18 0.47 0.25 -0.55 8.46 8.45 1dgqA2 SER 279 HA -0.18 0.17 0.75 -0.75 4.49 4.48 1dgqA2 SER 279 HB2 -1.40 -0.02 -0.01 -0.04 3.95 2.47 1dgqA2 SER 279 HB3 -0.62 0.06 0.10 -0.04 3.93 3.42 1dgqA2 LYS 280 H -0.11 0.20 0.14 -0.55 8.42 8.09 1dgqA2 LYS 280 HA 0.08 -0.05 0.62 -0.75 4.32 4.21 1dgqA2 LYS 280 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 1dgqA2 LYS 280 HB3 0.02 -0.10 0.10 -0.04 1.79 1.77 1dgqA2 LYS 280 HG2 -0.03 0.09 0.02 -0.04 1.46 1.50 1dgqA2 LYS 280 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.42 1dgqA2 LYS 280 HD2 -0.01 -0.17 0.02 -0.04 1.69 1.49 1dgqA2 LYS 280 HD3 -0.00 0.12 -0.28 -0.04 1.68 1.47 1dgqA2 LYS 280 HE2 -0.01 0.22 -0.02 -0.04 2.99 3.14 1dgqA2 LYS 280 HE3 -0.00 -0.09 -0.01 -0.04 2.99 2.84 1dgqA2 PRO 281 HA 0.04 0.05 0.41 -0.51 4.44 4.44 1dgqA2 PRO 281 HB2 -0.02 -0.09 0.09 -0.04 2.28 2.21 1dgqA2 PRO 281 HB3 -0.01 0.04 0.10 -0.04 2.02 2.12 1dgqA2 PRO 281 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1dgqA2 PRO 281 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 1dgqA2 PRO 281 HD2 0.15 0.05 0.24 -0.04 3.68 4.08 1dgqA2 PRO 281 HD3 0.17 0.23 0.35 -0.04 3.65 4.36 1dgqA2 ALA 282 H -0.02 0.18 0.19 -0.55 8.40 8.20 1dgqA2 ALA 282 HA 0.01 0.28 0.39 -0.75 4.34 4.27 1dgqA2 ALA 282 HB3 -0.18 0.04 0.10 -0.04 1.41 1.33 1dgqA2 SER 283 H -0.10 -0.00 -0.35 -0.55 8.46 7.47 1dgqA2 SER 283 HA -0.12 0.06 0.38 -0.75 4.49 4.06 1dgqA2 SER 283 HB2 -0.07 0.07 -0.06 -0.04 3.95 3.85 1dgqA2 SER 283 HB3 -0.09 -0.02 0.06 -0.04 3.93 3.85 1dgqA2 GLU 284 H -0.14 0.30 -0.35 -0.55 8.60 7.86 1dgqA2 GLU 284 HA -0.18 0.08 0.60 -0.75 4.29 4.04 1dgqA2 GLU 284 HB2 -0.51 0.15 0.09 -0.04 2.09 1.77 1dgqA2 GLU 284 HB3 -0.51 0.01 -0.03 -0.04 1.99 1.41 1dgqA2 GLU 284 HG2 -0.11 -0.15 -0.02 -0.04 2.34 2.02 1dgqA2 GLU 284 HG3 -0.14 0.03 0.01 -0.04 2.34 2.20 1dgqA2 PHE 285 H -0.24 0.38 0.02 -0.55 8.34 7.95 1dgqA2 PHE 285 HA -0.84 0.05 0.37 -0.75 4.62 3.44 1dgqA2 PHE 285 HB2 -0.20 0.20 0.05 -0.04 3.15 3.16 1dgqA2 PHE 285 HB3 -0.32 0.05 0.17 -0.04 3.06 2.92 1dgqA2 PHE 285 HD2 -0.07 -0.01 -0.41 -0.04 7.28 6.75 1dgqA2 PHE 285 HE2 0.07 0.06 -0.21 -0.04 7.38 7.26 1dgqA2 PHE 285 HZ 0.04 0.00 -0.10 -0.04 7.32 7.22 1dgqA2 VAL 286 H -0.16 0.61 -0.05 -0.55 8.24 8.09 1dgqA2 VAL 286 HA -0.14 0.15 0.83 -0.75 4.13 4.21 1dgqA2 VAL 286 HB -0.08 0.09 0.05 -0.04 2.12 2.15 1dgqA2 VAL 286 HG13 -0.01 -0.06 -0.19 -0.04 0.97 0.67 1dgqA2 VAL 286 HG23 -0.01 -0.04 -0.13 -0.04 0.95 0.73 1dgqA2 LYS 287 H -0.02 0.71 0.31 -0.55 8.42 8.87 1dgqA2 LYS 287 HA 0.03 0.16 0.75 -0.75 4.32 4.50 1dgqA2 LYS 287 HB2 0.18 -0.04 0.08 -0.04 1.87 2.05 1dgqA2 LYS 287 HB3 0.09 -0.07 -0.06 -0.04 1.79 1.71 1dgqA2 LYS 287 HG2 0.19 0.15 -0.53 -0.04 1.46 1.23 1dgqA2 LYS 287 HG3 0.29 -0.05 -0.11 -0.04 1.46 1.54 1dgqA2 LYS 287 HD2 0.08 -0.11 -0.02 -0.04 1.69 1.60 1dgqA2 LYS 287 HD3 0.05 -0.01 0.10 -0.04 1.68 1.78 1dgqA2 LYS 287 HE2 0.11 -0.05 -0.04 -0.04 2.99 2.97 1dgqA2 LYS 287 HE3 0.04 -0.09 0.02 -0.04 2.99 2.92 1dgqA2 ILE 288 H 0.02 0.24 0.03 -0.55 8.25 7.98 1dgqA2 ILE 288 HA 0.02 0.18 0.78 -0.75 4.18 4.40 1dgqA2 ILE 288 HB 0.03 -0.02 0.11 -0.04 1.89 1.97 1dgqA2 ILE 288 HG12 0.04 0.03 0.00 -0.04 1.49 1.52 1dgqA2 ILE 288 HG13 0.06 0.02 -0.00 -0.04 1.21 1.25 1dgqA2 ILE 288 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 1dgqA2 ILE 288 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.78 1dgqA2 LEU 289 H 0.02 0.76 0.12 -0.55 8.37 8.72 1dgqA2 LEU 289 HA 0.01 0.16 0.78 -0.75 4.35 4.55 1dgqA2 LEU 289 HB2 0.01 0.12 -0.28 -0.04 1.64 1.45 1dgqA2 LEU 289 HB3 -0.04 -0.08 -0.10 -0.04 1.64 1.38 1dgqA2 LEU 289 HG -0.02 -0.05 -0.30 -0.04 1.64 1.22 1dgqA2 LEU 289 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1dgqA2 LEU 289 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 1dgqA2 ASP 290 H 0.01 0.28 0.01 -0.55 8.40 8.15 1dgqA2 ASP 290 HA -0.00 0.09 0.34 -0.75 4.63 4.30 1dgqA2 ASP 290 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1dgqA2 ASP 290 HB3 0.01 -0.07 0.13 -0.04 2.70 2.73 1dgqA2 THR 291 H -0.02 0.16 -0.15 -0.55 8.28 7.72 1dgqA2 THR 291 HA -0.13 0.17 0.82 -0.75 4.39 4.49 1dgqA2 THR 291 HB 0.08 -0.17 -0.02 -0.04 4.32 4.17 1dgqA2 THR 291 HG23 0.05 0.06 -0.08 -0.04 1.22 1.20 1dgqA2 PHE 292 H -0.13 0.22 0.12 -0.55 8.34 8.00 1dgqA2 PHE 292 HA 0.05 0.11 0.37 -0.75 4.62 4.40 1dgqA2 PHE 292 HB2 0.05 -0.01 0.08 -0.04 3.15 3.24 1dgqA2 PHE 292 HB3 0.05 0.10 0.07 -0.04 3.06 3.24 1dgqA2 PHE 292 HD2 0.06 0.04 0.05 -0.04 7.28 7.38 1dgqA2 PHE 292 HE2 0.08 0.04 -0.01 -0.04 7.38 7.45 1dgqA2 PHE 292 HZ 0.09 0.01 -0.03 -0.04 7.32 7.34 1dgqA2 GLU 293 H 0.20 0.07 -0.26 -0.55 8.60 8.07 1dgqA2 GLU 293 HA 0.11 0.10 0.42 -0.75 4.29 4.17 1dgqA2 GLU 293 HB2 0.08 -0.04 -0.01 -0.04 2.09 2.08 1dgqA2 GLU 293 HB3 0.07 0.08 -0.02 -0.04 1.99 2.08 1dgqA2 GLU 293 HG2 0.07 0.08 0.01 -0.04 2.34 2.45 1dgqA2 GLU 293 HG3 0.09 0.03 0.03 -0.04 2.34 2.45 1dgqA2 LYS 294 H 0.07 0.43 -0.37 -0.55 8.42 8.00 1dgqA2 LYS 294 HA 0.07 0.08 0.40 -0.75 4.32 4.11 1dgqA2 LYS 294 HB2 0.04 0.09 0.06 -0.04 1.87 2.01 1dgqA2 LYS 294 HB3 0.05 -0.01 0.14 -0.04 1.79 1.92 1dgqA2 LYS 294 HG2 0.04 0.05 -0.03 -0.04 1.46 1.49 1dgqA2 LYS 294 HG3 0.04 -0.07 0.01 -0.04 1.46 1.40 1dgqA2 LYS 294 HD2 0.02 -0.11 0.04 -0.04 1.69 1.60 1dgqA2 LYS 294 HD3 0.03 0.06 0.03 -0.04 1.68 1.76 1dgqA2 LYS 294 HE2 0.03 0.05 -0.01 -0.04 2.99 3.01 1dgqA2 LYS 294 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 1dgqA2 LEU 295 H 0.12 0.62 -0.47 -0.55 8.37 8.10 1dgqA2 LEU 295 HA 0.17 -0.00 0.37 -0.75 4.35 4.13 1dgqA2 LEU 295 HB2 0.17 0.12 0.07 -0.04 1.64 1.96 1dgqA2 LEU 295 HB3 0.31 0.00 -0.00 -0.04 1.64 1.91 1dgqA2 LEU 295 HG 0.11 -0.06 0.08 -0.04 1.64 1.73 1dgqA2 LEU 295 HD13 0.21 0.01 -0.14 -0.04 0.93 0.98 1dgqA2 LEU 295 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.65 1dgqA2 LYS 296 H 0.14 0.31 -0.32 -0.55 8.42 7.99 1dgqA2 LYS 296 HA 0.23 0.10 0.47 -0.75 4.32 4.36 1dgqA2 LYS 296 HB2 0.09 0.00 0.10 -0.04 1.87 2.02 1dgqA2 LYS 296 HB3 0.11 0.03 0.02 -0.04 1.79 1.91 1dgqA2 LYS 296 HG2 0.08 0.07 0.09 -0.04 1.46 1.66 1dgqA2 LYS 296 HG3 0.05 0.01 0.04 -0.04 1.46 1.53 1dgqA2 LYS 296 HD2 0.06 -0.04 -0.11 -0.04 1.69 1.57 1dgqA2 LYS 296 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 1dgqA2 LYS 296 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1dgqA2 LYS 296 HE3 0.05 -0.00 0.02 -0.04 2.99 3.01 1dgqA2 ASP 297 H 0.11 0.18 -0.16 -0.55 8.40 7.99 1dgqA2 ASP 297 HA 0.05 0.08 0.45 -0.75 4.63 4.46 1dgqA2 ASP 297 HB2 0.05 -0.01 0.11 -0.04 2.71 2.82 1dgqA2 ASP 297 HB3 0.06 0.05 0.19 -0.04 2.70 2.97 1dgqA2 LEU 298 H 0.11 0.64 0.01 -0.55 8.37 8.58 1dgqA2 LEU 298 HA 0.06 0.04 0.35 -0.75 4.35 4.04 1dgqA2 LEU 298 HB2 0.09 -0.03 -0.00 -0.04 1.64 1.66 1dgqA2 LEU 298 HB3 0.18 0.02 0.05 -0.04 1.64 1.85 1dgqA2 LEU 298 HG 0.23 0.03 -0.30 -0.04 1.64 1.56 1dgqA2 LEU 298 HD13 0.09 0.00 -0.03 -0.04 0.93 0.96 1dgqA2 LEU 298 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1dgqA2 PHE 299 H 0.32 0.61 -0.26 -0.55 8.34 8.45 1dgqA2 PHE 299 HA 0.10 -0.01 0.42 -0.75 4.62 4.36 1dgqA2 PHE 299 HB2 -0.13 -0.05 0.14 -0.04 3.15 3.07 1dgqA2 PHE 299 HB3 0.03 0.13 0.25 -0.04 3.06 3.42 1dgqA2 PHE 299 HD2 -0.25 0.04 0.03 -0.04 7.28 7.05 1dgqA2 PHE 299 HE2 -0.12 0.00 -0.11 -0.04 7.38 7.11 1dgqA2 PHE 299 HZ -0.09 0.04 -0.11 -0.04 7.32 7.10 1dgqA2 THR 300 H -0.17 0.47 -0.23 -0.55 8.28 7.80 1dgqA2 THR 300 HA -0.77 0.01 0.35 -0.75 4.39 3.22 1dgqA2 THR 300 HB -0.09 0.11 0.19 -0.04 4.32 4.49 1dgqA2 THR 300 HG23 -0.10 -0.02 -0.02 -0.04 1.22 1.04 1dgqA2 GLU 301 H -0.12 0.55 -0.12 -0.55 8.60 8.37 1dgqA2 GLU 301 HA -0.08 -0.00 0.44 -0.75 4.29 3.89 1dgqA2 GLU 301 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.08 1dgqA2 GLU 301 HB3 -0.01 0.10 0.20 -0.04 1.99 2.24 1dgqA2 GLU 301 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.10 1dgqA2 GLU 301 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1dgqA2 LEU 302 H -0.09 0.78 0.02 -0.55 8.37 8.53 1dgqA2 LEU 302 HA -0.12 0.02 0.43 -0.75 4.35 3.92 1dgqA2 LEU 302 HB2 0.00 0.07 0.08 -0.04 1.64 1.75 1dgqA2 LEU 302 HB3 -0.12 -0.03 0.02 -0.04 1.64 1.47 1dgqA2 LEU 302 HG 0.05 0.11 0.01 -0.04 1.64 1.76 1dgqA2 LEU 302 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.90 1dgqA2 LEU 302 HD23 -0.25 -0.00 -0.07 -0.04 0.89 0.52 1dgqA2 GLN 303 H -0.35 0.67 -0.24 -0.55 8.47 8.01 1dgqA2 GLN 303 HA -0.12 -0.01 0.39 -0.75 4.36 3.87 1dgqA2 GLN 303 HB2 -0.81 0.01 0.04 -0.04 2.15 1.35 1dgqA2 GLN 303 HB3 -0.55 0.11 0.17 -0.04 2.02 1.71 1dgqA2 GLN 303 HG2 -0.11 -0.04 -0.06 -0.04 2.40 2.15 1dgqA2 GLN 303 HG3 -0.10 -0.01 -0.20 -0.04 2.39 2.04 1dgqA2 GLN 303 HE21 0.01 -0.09 0.11 -0.04 6.97 6.97 1dgqA2 GLN 303 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.62 1dgqA2 LYS 304 H -0.14 0.61 -0.07 -0.55 8.42 8.26 1dgqA2 LYS 304 HA 0.04 0.02 0.57 -0.75 4.32 4.20 1dgqA2 LYS 304 HB2 0.01 -0.05 0.07 -0.04 1.87 1.85 1dgqA2 LYS 304 HB3 -0.06 -0.01 0.11 -0.04 1.79 1.79 1dgqA2 LYS 304 HG2 -0.08 0.17 0.26 -0.04 1.46 1.77 1dgqA2 LYS 304 HG3 -0.03 0.03 0.08 -0.04 1.46 1.50 1dgqA2 LYS 304 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.59 1dgqA2 LYS 304 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1dgqA2 LYS 304 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1dgqA2 LYS 304 HE3 -0.06 0.02 -0.07 -0.04 2.99 2.83 1dgqA2 LYS 305 H -0.04 0.56 -0.12 -0.55 8.42 8.26 1dgqA2 LYS 305 HA 0.01 -0.00 0.47 -0.75 4.32 4.05 1dgqA2 LYS 305 HB2 -0.06 0.11 0.18 -0.04 1.87 2.06 1dgqA2 LYS 305 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1dgqA2 LYS 305 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 1dgqA2 LYS 305 HG3 -0.03 0.15 0.03 -0.04 1.46 1.57 1dgqA2 LYS 305 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 1dgqA2 LYS 305 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1dgqA2 LYS 305 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.84 1dgqA2 LYS 305 HE3 0.08 0.12 -0.02 -0.04 2.99 3.13 1dgqA2 ILE 306 H -0.01 0.76 -0.08 -0.55 8.25 8.37 1dgqA2 ILE 306 HA 0.07 -0.01 0.39 -0.75 4.18 3.88 1dgqA2 ILE 306 HB 0.01 0.12 0.14 -0.04 1.89 2.12 1dgqA2 ILE 306 HG12 0.07 -0.04 -0.03 -0.04 1.49 1.45 1dgqA2 ILE 306 HG13 -0.02 0.08 0.04 -0.04 1.21 1.27 1dgqA2 ILE 306 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.87 1dgqA2 ILE 306 HD13 -0.00 -0.03 -0.14 -0.04 0.88 0.67 1dgqA2 TYR 307 H 0.13 0.56 -0.23 -0.55 8.29 8.19 1dgqA2 TYR 307 HA 0.06 -0.01 0.47 -0.75 4.56 4.32 1dgqA2 TYR 307 HB2 -0.00 0.04 0.12 -0.04 3.06 3.17 1dgqA2 TYR 307 HB3 -0.01 0.10 0.17 -0.04 2.98 3.20 1dgqA2 TYR 307 HD2 0.02 0.03 -0.07 -0.04 7.15 7.08 1dgqA2 TYR 307 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1dgqA2 VAL 308 H 0.08 0.57 -0.18 -0.55 8.24 8.16 1dgqA2 VAL 308 HA -0.05 -0.03 0.50 -0.75 4.13 3.80 1dgqA2 VAL 308 HB 0.02 0.15 0.20 -0.04 2.12 2.45 1dgqA2 VAL 308 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1dgqA2 VAL 308 HG23 0.06 0.01 0.03 -0.04 0.95 1.01 1dgqA2 ILE 309 H 0.01 0.51 -0.10 -0.55 8.25 8.13 1dgqA2 ILE 309 HA -0.00 0.00 0.42 -0.75 4.18 3.85 1dgqA2 ILE 309 HB 0.07 0.15 0.16 -0.04 1.89 2.23 1dgqA2 ILE 309 HG12 0.05 0.18 -0.03 -0.04 1.49 1.65 1dgqA2 ILE 309 HG13 0.09 -0.06 -0.05 -0.04 1.21 1.15 1dgqA2 ILE 309 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 1dgqA2 ILE 309 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.85 1dgqA2 GLU 310 H -0.02 0.69 -0.11 -0.55 8.60 8.62 1dgqA2 GLU 310 HA -0.05 -0.13 0.41 -0.75 4.29 3.76 1dgqA2 GLU 310 HB2 0.10 0.09 0.09 -0.04 2.09 2.32 1dgqA2 GLU 310 HB3 -0.30 0.14 0.11 -0.04 1.99 1.90 1dgqA2 GLU 310 HG2 -0.07 -0.04 -0.09 -0.04 2.34 2.10 1dgqA2 GLU 310 HG3 0.05 -0.05 0.03 -0.04 2.34 2.34 1dgqA2 GLY 311 H -0.24 0.44 -0.47 -0.55 8.43 7.61 1dgqA2 GLY 311 HA2 -0.21 -0.04 0.18 -0.51 4.01 3.44 1dgqA2 GLY 311 HA3 -0.16 0.10 0.19 -0.51 4.01 3.62