============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 3 1.000 43.179 -32.867 18.038 -99.200 -91.000 TYR 7 0.840 32.198 -29.746 10.317 -99.200 -91.000 TYR 23 0.840 13.019 -20.943 -1.004 -99.200 -91.000 TYR 28 0.840 6.138 -19.625 -1.676 -99.200 -91.000 PHE 30 1.000 -0.200 -17.921 -3.157 -99.200 -91.000 TYR 37 0.840 -17.330 -11.336 7.392 -99.200 -91.000 PHE 47 1.000 -8.413 6.623 13.913 -99.200 -91.000 PHE 54 1.000 -3.873 5.749 25.470 -99.200 -91.000 HIS 70 0.900 12.988 -15.611 -7.304 -99.200 -91.000 HIS 72 0.900 10.534 -14.859 -14.854 -99.200 -91.000 HIS 76 0.900 7.305 -9.359 -7.795 -99.200 -91.000 PHE 86 1.000 -6.705 -0.227 3.429 -99.200 -91.000 PHE 87 1.000 -3.099 -2.558 -2.912 -99.200 -91.000 TRP 122 1.040 3.120 -18.480 10.356 -99.200 -91.000 TRP6 122 1.020 2.699 -18.020 8.081 -99.200 -91.000 TRP 131 1.040 6.564 2.640 10.118 -99.200 -91.000 TRP6 131 1.020 6.544 4.636 8.854 -99.200 -91.000 TRP 132 1.040 6.612 4.426 18.566 -99.200 -91.000 TRP6 132 1.020 8.710 4.014 17.540 -99.200 -91.000 PHE 136 1.000 -6.656 8.197 21.388 -99.200 -91.000 TYR 141 0.840 4.167 11.590 12.248 -99.200 -91.000 TYR 143 0.840 9.879 11.096 13.472 -99.200 -91.000 HIS 147 0.900 8.578 18.929 23.221 -99.200 -91.000 HIS 154 0.900 6.207 -0.029 19.200 -99.200 -91.000 PHE 158 1.000 8.445 -8.450 14.689 -99.200 -91.000 PHE 168 1.000 1.844 -18.819 2.234 -99.200 -91.000 TYR 174 0.840 -8.658 -9.308 3.989 -99.200 -91.000 PHE 182 1.000 8.943 -3.137 -10.894 -99.200 -91.000 TYR 185 0.840 12.168 4.523 -4.434 -99.200 -91.000 TYR 191 0.840 0.917 0.102 -3.422 -99.200 -91.000 PHE 205 1.000 16.497 -7.979 5.677 -99.200 -91.000 PHE 207 1.000 15.633 -9.659 0.014 -99.200 -91.000 TYR 209 0.840 16.901 -12.502 -6.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mdgB1 THR 18 HA -0.09 -0.10 0.18 -0.75 4.39 3.63 3mdgB1 THR 18 HB 0.05 0.06 -0.15 -0.04 4.32 4.24 3mdgB1 THR 18 HG23 0.13 -0.11 -0.12 -0.04 1.22 1.08 3mdgB1 GLN 19 H -0.58 0.08 0.08 -0.55 8.47 7.50 3mdgB1 GLN 19 HA -0.20 0.23 0.79 -0.75 4.36 4.42 3mdgB1 GLN 19 HB2 -0.29 0.00 0.11 -0.04 2.15 1.94 3mdgB1 GLN 19 HB3 -0.28 0.02 0.06 -0.04 2.02 1.79 3mdgB1 GLN 19 HG2 -0.81 -0.01 0.06 -0.04 2.40 1.59 3mdgB1 GLN 19 HG3 -1.99 0.01 -0.13 -0.04 2.39 0.23 3mdgB1 GLN 19 HE21 -0.05 -0.01 -0.00 -0.04 6.97 6.87 3mdgB1 GLN 19 HE22 -0.17 0.01 0.00 -0.04 7.69 7.49 3mdgB1 PHE 20 H -0.54 0.03 -0.15 -0.55 8.34 7.13 3mdgB1 PHE 20 HA 0.00 0.19 0.81 -0.75 4.62 4.86 3mdgB1 PHE 20 HB2 0.01 0.01 0.22 -0.04 3.15 3.36 3mdgB1 PHE 20 HB3 0.00 0.02 0.11 -0.04 3.06 3.15 3mdgB1 PHE 20 HD2 0.01 0.05 -0.02 -0.04 7.28 7.28 3mdgB1 PHE 20 HE2 0.01 0.03 -0.01 -0.04 7.38 7.36 3mdgB1 PHE 20 HZ 0.01 0.02 -0.00 -0.04 7.32 7.30 3mdgB1 GLY 21 H -0.00 0.36 -0.40 -0.55 8.43 7.85 3mdgB1 GLY 21 HA2 0.03 -0.03 0.24 -0.51 4.01 3.74 3mdgB1 GLY 21 HA3 0.05 0.13 0.45 -0.51 4.01 4.13 3mdgB1 ASN 22 H -0.07 0.07 0.09 -0.55 8.53 8.08 3mdgB1 ASN 22 HA -0.14 0.02 0.36 -0.75 4.76 4.24 3mdgB1 ASN 22 HB2 -0.40 -0.01 0.04 -0.04 2.88 2.46 3mdgB1 ASN 22 HB3 -0.39 0.05 -0.07 -0.04 2.79 2.33 3mdgB1 ASN 22 HD21 -0.04 0.01 0.01 -0.04 7.03 6.96 3mdgB1 ASN 22 HD22 -0.10 0.01 -0.00 -0.04 7.74 7.60 3mdgB1 LYS 23 H -0.17 0.11 0.17 -0.55 8.42 7.97 3mdgB1 LYS 23 HA -0.10 0.21 0.82 -0.75 4.32 4.50 3mdgB1 LYS 23 HB2 -0.08 -0.06 0.18 -0.04 1.87 1.88 3mdgB1 LYS 23 HB3 -0.04 -0.01 -0.04 -0.04 1.79 1.66 3mdgB1 LYS 23 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 3mdgB1 LYS 23 HG3 -0.04 0.11 0.02 -0.04 1.46 1.51 3mdgB1 LYS 23 HD2 -0.08 0.15 -0.15 -0.04 1.69 1.57 3mdgB1 LYS 23 HD3 -0.07 -0.12 0.06 -0.04 1.68 1.51 3mdgB1 LYS 23 HE2 -0.07 0.03 0.06 -0.04 2.99 2.96 3mdgB1 LYS 23 HE3 -0.06 -0.11 0.03 -0.04 2.99 2.82 3mdgB1 TYR 24 H 0.14 0.24 0.04 -0.55 8.29 8.16 3mdgB1 TYR 24 HA 0.00 0.00 0.66 -0.75 4.56 4.47 3mdgB1 TYR 24 HB2 0.00 0.00 0.15 -0.04 3.06 3.18 3mdgB1 TYR 24 HB3 0.00 0.00 0.01 -0.04 2.98 2.96 3mdgB1 TYR 24 HD2 0.00 0.00 0.02 -0.04 7.15 7.13 3mdgB1 TYR 24 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 3mdgB1 ILE 25 H 0.02 0.23 0.13 -0.55 8.25 8.08 3mdgB1 ILE 25 HA 0.03 0.01 0.32 -0.75 4.18 3.79 3mdgB1 ILE 25 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 3mdgB1 ILE 25 HG12 -0.00 0.02 0.00 -0.04 1.49 1.47 3mdgB1 ILE 25 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.13 3mdgB1 ILE 25 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 3mdgB1 ILE 25 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.85 3mdgB1 GLN 26 H 0.03 0.12 0.17 -0.55 8.47 8.25 3mdgB1 GLN 26 HA 0.03 0.13 0.80 -0.75 4.36 4.57 3mdgB1 GLN 26 HB2 0.03 -0.01 0.10 -0.04 2.15 2.24 3mdgB1 GLN 26 HB3 0.02 0.18 -0.02 -0.04 2.02 2.16 3mdgB1 GLN 26 HG2 0.02 -0.01 0.03 -0.04 2.40 2.41 3mdgB1 GLN 26 HG3 0.02 -0.06 0.10 -0.04 2.39 2.41 3mdgB1 GLN 26 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.91 3mdgB1 GLN 26 HE22 0.04 -0.02 0.00 -0.04 7.69 7.68 3mdgB1 GLN 27 H 0.02 0.09 0.12 -0.55 8.47 8.15 3mdgB1 GLN 27 HA 0.01 -0.01 0.46 -0.75 4.36 4.07 3mdgB1 GLN 27 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 3mdgB1 GLN 27 HB3 0.01 0.00 0.11 -0.04 2.02 2.11 3mdgB1 GLN 27 HG2 0.00 0.19 -0.38 -0.04 2.40 2.17 3mdgB1 GLN 27 HG3 0.00 -0.13 0.02 -0.04 2.39 2.24 3mdgB1 GLN 27 HE21 0.00 0.43 0.09 -0.04 6.97 7.45 3mdgB1 GLN 27 HE22 0.00 0.29 -0.13 -0.04 7.69 7.82 3mdgB1 THR 28 H 0.00 0.03 0.18 -0.55 8.28 7.95 3mdgB1 THR 28 HA 0.00 0.12 0.32 -0.75 4.39 4.08 3mdgB1 THR 28 HB -0.00 -0.07 0.15 -0.04 4.32 4.36 3mdgB1 THR 28 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.08 3mdgB1 LYS 29 H -0.00 0.00 0.03 -0.55 8.42 7.89 3mdgB1 LYS 29 HA -0.01 0.08 0.43 -0.75 4.32 4.07 3mdgB1 LYS 29 HB2 -0.01 0.08 -0.07 -0.04 1.87 1.83 3mdgB1 LYS 29 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 3mdgB1 LYS 29 HG2 -0.01 0.00 0.15 -0.04 1.46 1.57 3mdgB1 LYS 29 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 3mdgB1 LYS 29 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3mdgB1 LYS 29 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.65 3mdgB1 LYS 29 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 3mdgB1 LYS 29 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3mdgB1 PRO 30 HA 0.00 0.13 0.54 -0.51 4.44 4.59 3mdgB1 PRO 30 HB2 -0.01 -0.15 0.03 -0.04 2.28 2.11 3mdgB1 PRO 30 HB3 -0.00 0.06 0.15 -0.04 2.02 2.18 3mdgB1 PRO 30 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3mdgB1 PRO 30 HG3 -0.00 0.10 0.13 -0.04 2.03 2.21 3mdgB1 PRO 30 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 3mdgB1 PRO 30 HD3 -0.00 0.23 0.25 -0.04 3.65 4.08 3mdgB1 LEU 31 H 0.01 0.16 0.17 -0.55 8.37 8.16 3mdgB1 LEU 31 HA 0.00 0.32 0.35 -0.75 4.35 4.26 3mdgB1 LEU 31 HB2 0.02 -0.05 0.15 -0.04 1.64 1.71 3mdgB1 LEU 31 HB3 0.02 0.03 -0.05 -0.04 1.64 1.60 3mdgB1 LEU 31 HG 0.04 -0.00 0.07 -0.04 1.64 1.70 3mdgB1 LEU 31 HD13 0.02 0.06 0.08 -0.04 0.93 1.05 3mdgB1 LEU 31 HD23 0.03 -0.00 0.05 -0.04 0.89 0.92 3mdgB1 THR 32 H -0.01 0.00 -0.32 -0.55 8.28 7.40 3mdgB1 THR 32 HA -0.02 0.14 0.49 -0.75 4.39 4.23 3mdgB1 THR 32 HB -0.02 0.05 0.02 -0.04 4.32 4.33 3mdgB1 THR 32 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.18 3mdgB1 LEU 33 H -0.02 0.24 -0.47 -0.55 8.37 7.57 3mdgB1 LEU 33 HA -0.05 0.15 0.61 -0.75 4.35 4.31 3mdgB1 LEU 33 HB2 -0.02 -0.11 0.02 -0.04 1.64 1.48 3mdgB1 LEU 33 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 3mdgB1 LEU 33 HG -0.03 0.02 -0.02 -0.04 1.64 1.58 3mdgB1 LEU 33 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 3mdgB1 LEU 33 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 3mdgB1 GLU 34 H -0.03 0.52 -0.02 -0.55 8.60 8.53 3mdgB1 GLU 34 HA -0.06 0.23 0.69 -0.75 4.29 4.39 3mdgB1 GLU 34 HB2 -0.03 -0.01 -0.09 -0.04 2.09 1.92 3mdgB1 GLU 34 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 3mdgB1 GLU 34 HG2 -0.03 -0.03 -0.30 -0.04 2.34 1.94 3mdgB1 GLU 34 HG3 -0.04 0.09 0.00 -0.04 2.34 2.35 3mdgB1 ARG 35 H -0.09 0.30 -0.02 -0.55 8.46 8.09 3mdgB1 ARG 35 HA 0.02 0.08 0.82 -0.75 4.34 4.51 3mdgB1 ARG 35 HB2 -0.04 0.25 -0.02 -0.04 1.90 2.05 3mdgB1 ARG 35 HB3 -0.12 -0.01 0.08 -0.04 1.80 1.71 3mdgB1 ARG 35 HG2 0.31 -0.02 -0.08 -0.04 1.67 1.83 3mdgB1 ARG 35 HG3 0.32 -0.03 -0.29 -0.04 1.67 1.64 3mdgB1 ARG 35 HD2 0.08 -0.01 0.06 -0.04 3.22 3.31 3mdgB1 ARG 35 HD3 0.07 0.04 -0.01 -0.04 3.22 3.29 3mdgB1 THR 36 H 0.03 0.18 0.15 -0.55 8.28 8.09 3mdgB1 THR 36 HA -0.00 0.31 0.80 -0.75 4.39 4.75 3mdgB1 THR 36 HB 0.02 -0.05 0.09 -0.04 4.32 4.33 3mdgB1 THR 36 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.07 3mdgB1 ILE 37 H 0.01 0.63 0.24 -0.55 8.25 8.58 3mdgB1 ILE 37 HA 0.05 0.11 0.83 -0.75 4.18 4.42 3mdgB1 ILE 37 HB 0.13 -0.01 -0.08 -0.04 1.89 1.90 3mdgB1 ILE 37 HG12 0.12 0.03 -0.58 -0.04 1.49 1.03 3mdgB1 ILE 37 HG13 -0.30 0.00 -0.19 -0.04 1.21 0.68 3mdgB1 ILE 37 HG23 0.10 -0.00 -0.22 -0.04 0.93 0.76 3mdgB1 ILE 37 HD13 0.06 0.06 -0.12 -0.04 0.88 0.84 3mdgB1 ASN 38 H 0.04 0.16 0.12 -0.55 8.53 8.31 3mdgB1 ASN 38 HA -0.12 0.08 0.86 -0.75 4.76 4.82 3mdgB1 ASN 38 HB2 0.06 0.02 0.15 -0.04 2.88 3.07 3mdgB1 ASN 38 HB3 -0.41 0.01 -0.08 -0.04 2.79 2.27 3mdgB1 ASN 38 HD21 -0.03 0.02 -0.07 -0.04 7.03 6.91 3mdgB1 ASN 38 HD22 -0.16 -0.03 -0.00 -0.04 7.74 7.51 3mdgB1 LEU 39 H -0.22 0.79 0.39 -0.55 8.37 8.78 3mdgB1 LEU 39 HA 0.01 0.25 0.92 -0.75 4.35 4.78 3mdgB1 LEU 39 HB2 -0.09 -0.06 -0.08 -0.04 1.64 1.37 3mdgB1 LEU 39 HB3 0.10 -0.02 -0.25 -0.04 1.64 1.43 3mdgB1 LEU 39 HG -0.24 -0.02 -0.24 -0.04 1.64 1.10 3mdgB1 LEU 39 HD13 -0.63 0.01 -0.27 -0.04 0.93 -0.01 3mdgB1 LEU 39 HD23 -0.20 0.06 -0.29 -0.04 0.89 0.42 3mdgB1 TYR 40 H 0.33 0.28 0.17 -0.55 8.29 8.52 3mdgB1 TYR 40 HA 0.13 0.12 0.95 -0.75 4.56 5.01 3mdgB1 TYR 40 HB2 0.16 0.09 0.05 -0.04 3.06 3.31 3mdgB1 TYR 40 HB3 -0.04 0.08 0.17 -0.04 2.98 3.16 3mdgB1 TYR 40 HD2 0.09 0.05 -0.07 -0.04 7.15 7.18 3mdgB1 TYR 40 HE2 0.05 0.13 -0.09 -0.04 6.85 6.90 3mdgB1 PRO 41 HA -0.55 0.36 0.57 -0.51 4.44 4.30 3mdgB1 PRO 41 HB2 -0.09 -0.04 0.02 -0.04 2.28 2.13 3mdgB1 PRO 41 HB3 -0.21 -0.02 0.15 -0.04 2.02 1.90 3mdgB1 PRO 41 HG2 0.00 0.09 0.07 -0.04 2.03 2.14 3mdgB1 PRO 41 HG3 -0.07 0.02 0.04 -0.04 2.03 1.98 3mdgB1 PRO 41 HD2 0.06 0.18 0.21 -0.04 3.68 4.08 3mdgB1 PRO 41 HD3 0.15 0.13 0.25 -0.04 3.65 4.14 3mdgB1 LEU 42 H -0.12 0.36 0.31 -0.55 8.37 8.38 3mdgB1 LEU 42 HA 0.27 0.12 0.45 -0.75 4.35 4.43 3mdgB1 LEU 42 HB2 -0.08 0.02 0.07 -0.04 1.64 1.60 3mdgB1 LEU 42 HB3 -0.05 -0.05 0.12 -0.04 1.64 1.63 3mdgB1 LEU 42 HG 0.11 0.04 -0.11 -0.04 1.64 1.64 3mdgB1 LEU 42 HD13 0.06 0.01 -0.04 -0.04 0.93 0.91 3mdgB1 LEU 42 HD23 -0.11 0.00 -0.04 -0.04 0.89 0.69 3mdgB1 THR 43 H -0.01 0.02 -0.14 -0.55 8.28 7.60 3mdgB1 THR 43 HA 0.08 0.16 0.37 -0.75 4.39 4.24 3mdgB1 THR 43 HB 0.00 0.05 0.15 -0.04 4.32 4.48 3mdgB1 THR 43 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.21 3mdgB1 ASN 44 H -0.02 0.42 -0.82 -0.55 8.53 7.56 3mdgB1 ASN 44 HA -0.19 0.05 0.70 -0.75 4.76 4.56 3mdgB1 ASN 44 HB2 -0.42 0.27 0.09 -0.04 2.88 2.78 3mdgB1 ASN 44 HB3 -0.73 0.17 0.20 -0.04 2.79 2.38 3mdgB1 ASN 44 HD21 -0.02 -0.14 0.08 -0.04 7.03 6.90 3mdgB1 ASN 44 HD22 -0.30 0.65 0.24 -0.04 7.74 8.28 3mdgB1 TYR 45 H 0.11 0.47 -0.04 -0.55 8.29 8.27 3mdgB1 TYR 45 HA -0.21 0.14 0.92 -0.75 4.56 4.66 3mdgB1 TYR 45 HB2 0.11 0.04 0.07 -0.04 3.06 3.24 3mdgB1 TYR 45 HB3 -0.35 0.01 0.01 -0.04 2.98 2.61 3mdgB1 TYR 45 HD2 -0.01 0.04 0.01 -0.04 7.15 7.14 3mdgB1 TYR 45 HE2 0.06 0.01 -0.24 -0.04 6.85 6.65 3mdgB1 THR 46 H -0.31 0.50 0.41 -0.55 8.28 8.33 3mdgB1 THR 46 HA -0.03 0.18 1.00 -0.75 4.39 4.79 3mdgB1 THR 46 HB -0.17 -0.09 0.13 -0.04 4.32 4.15 3mdgB1 THR 46 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.07 3mdgB1 PHE 47 H 0.25 0.21 0.19 -0.55 8.34 8.43 3mdgB1 PHE 47 HA 0.12 0.33 1.17 -0.75 4.62 5.49 3mdgB1 PHE 47 HB2 0.07 -0.04 0.10 -0.04 3.15 3.25 3mdgB1 PHE 47 HB3 0.09 0.08 0.07 -0.04 3.06 3.26 3mdgB1 PHE 47 HD2 0.12 0.02 -0.08 -0.04 7.28 7.30 3mdgB1 PHE 47 HE2 0.07 0.06 -0.13 -0.04 7.38 7.35 3mdgB1 PHE 47 HZ 0.09 -0.01 -0.11 -0.04 7.32 7.24 3mdgB1 GLY 48 H 0.16 0.70 0.40 -0.55 8.43 9.14 3mdgB1 GLY 48 HA2 0.09 0.17 0.88 -0.51 4.01 4.64 3mdgB1 GLY 48 HA3 0.06 -0.03 0.38 -0.51 4.01 3.92 3mdgB1 THR 49 H 0.05 0.18 0.22 -0.55 8.28 8.19 3mdgB1 THR 49 HA 0.07 0.36 1.02 -0.75 4.39 5.08 3mdgB1 THR 49 HB 0.04 -0.09 0.08 -0.04 4.32 4.31 3mdgB1 THR 49 HG23 0.03 0.04 -0.01 -0.04 1.22 1.23 3mdgB1 LYS 50 H 0.05 0.66 0.00 -0.55 8.42 8.58 3mdgB1 LYS 50 HA 0.02 0.10 0.48 -0.75 4.32 4.17 3mdgB1 LYS 50 HB2 0.03 -0.12 0.10 -0.04 1.87 1.84 3mdgB1 LYS 50 HB3 0.04 -0.01 -0.10 -0.04 1.79 1.68 3mdgB1 LYS 50 HG2 0.07 0.03 -0.59 -0.04 1.46 0.93 3mdgB1 LYS 50 HG3 0.05 -0.07 -0.64 -0.04 1.46 0.76 3mdgB1 LYS 50 HD2 0.03 0.07 -0.12 -0.04 1.69 1.63 3mdgB1 LYS 50 HD3 0.04 -0.12 -0.08 -0.04 1.68 1.47 3mdgB1 LYS 50 HE2 0.08 0.31 -0.28 -0.04 2.99 3.06 3mdgB1 LYS 50 HE3 0.05 0.24 -0.08 -0.04 2.99 3.16 3mdgB1 GLU 51 H 0.01 0.13 0.10 -0.55 8.60 8.29 3mdgB1 GLU 51 HA -0.02 0.05 0.41 -0.75 4.29 3.97 3mdgB1 GLU 51 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 3mdgB1 GLU 51 HB3 -0.04 0.12 0.05 -0.04 1.99 2.07 3mdgB1 GLU 51 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 3mdgB1 GLU 51 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 3mdgB1 PRO 52 HA -0.19 -0.11 0.46 -0.51 4.44 4.08 3mdgB1 PRO 52 HB2 -0.96 0.06 -0.08 -0.04 2.28 1.26 3mdgB1 PRO 52 HB3 -0.22 -0.02 0.12 -0.04 2.02 1.85 3mdgB1 PRO 52 HG2 -0.38 0.04 0.10 -0.04 2.03 1.75 3mdgB1 PRO 52 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 3mdgB1 PRO 52 HD2 -0.05 0.08 0.26 -0.04 3.68 3.93 3mdgB1 PRO 52 HD3 -0.05 0.14 0.24 -0.04 3.65 3.95 3mdgB1 LEU 53 H -0.19 0.15 0.09 -0.55 8.37 7.87 3mdgB1 LEU 53 HA -0.17 0.15 0.82 -0.75 4.35 4.40 3mdgB1 LEU 53 HB2 0.03 0.11 0.07 -0.04 1.64 1.81 3mdgB1 LEU 53 HB3 0.16 -0.04 0.19 -0.04 1.64 1.90 3mdgB1 LEU 53 HG 0.04 0.03 -0.09 -0.04 1.64 1.57 3mdgB1 LEU 53 HD13 0.00 0.02 0.01 -0.04 0.93 0.91 3mdgB1 LEU 53 HD23 0.05 0.01 -0.05 -0.04 0.89 0.85 3mdgB1 TYR 54 H -0.24 0.16 -0.04 -0.55 8.29 7.62 3mdgB1 TYR 54 HA -0.06 0.10 0.59 -0.75 4.56 4.43 3mdgB1 TYR 54 HB2 -0.02 0.05 -0.05 -0.04 3.06 3.00 3mdgB1 TYR 54 HB3 -0.04 -0.01 0.06 -0.04 2.98 2.95 3mdgB1 TYR 54 HD2 -0.04 0.02 -0.04 -0.04 7.15 7.05 3mdgB1 TYR 54 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 3mdgB1 GLU 55 H 0.09 0.09 0.10 -0.55 8.60 8.33 3mdgB1 GLU 55 HA 0.06 0.12 0.43 -0.75 4.29 4.14 3mdgB1 GLU 55 HB2 0.01 0.09 0.09 -0.04 2.09 2.24 3mdgB1 GLU 55 HB3 0.01 -0.15 0.09 -0.04 1.99 1.89 3mdgB1 GLU 55 HG2 0.08 0.06 -0.01 -0.04 2.34 2.42 3mdgB1 GLU 55 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 3mdgB1 LYS 56 H 0.02 0.14 0.15 -0.55 8.42 8.18 3mdgB1 LYS 56 HA 0.02 0.13 0.44 -0.75 4.32 4.15 3mdgB1 LYS 56 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 3mdgB1 LYS 56 HB3 0.00 -0.00 0.02 -0.04 1.79 1.77 3mdgB1 LYS 56 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 3mdgB1 LYS 56 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 3mdgB1 LYS 56 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 3mdgB1 LYS 56 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 3mdgB1 LYS 56 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3mdgB1 LYS 56 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 3mdgB1 ASP 57 H -0.00 0.04 -0.37 -0.55 8.40 7.52 3mdgB1 ASP 57 HA -0.01 0.18 0.92 -0.75 4.63 4.96 3mdgB1 ASP 57 HB2 -0.04 0.00 0.01 -0.04 2.71 2.64 3mdgB1 ASP 57 HB3 -0.04 0.02 -0.12 -0.04 2.70 2.52 3mdgB1 SER 58 H -0.02 0.17 0.10 -0.55 8.46 8.17 3mdgB1 SER 58 HA -0.03 0.16 0.36 -0.75 4.49 4.23 3mdgB1 SER 58 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.89 3mdgB1 SER 58 HB3 -0.03 0.02 0.12 -0.04 3.93 4.00 3mdgB1 SER 59 H -0.02 0.16 -0.32 -0.55 8.46 7.73 3mdgB1 SER 59 HA -0.03 0.19 0.28 -0.75 4.49 4.17 3mdgB1 SER 59 HB2 -0.01 -0.09 0.17 -0.04 3.95 3.99 3mdgB1 SER 59 HB3 -0.02 0.34 0.15 -0.04 3.93 4.36 3mdgB1 VAL 60 H 0.00 0.24 0.13 -0.55 8.24 8.06 3mdgB1 VAL 60 HA 0.03 0.15 0.39 -0.75 4.13 3.95 3mdgB1 VAL 60 HB 0.05 -0.05 0.16 -0.04 2.12 2.25 3mdgB1 VAL 60 HG13 0.25 0.02 -0.17 -0.04 0.97 1.04 3mdgB1 VAL 60 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 3mdgB1 ALA 61 H 0.05 0.15 -0.03 -0.55 8.40 8.02 3mdgB1 ALA 61 HA 0.11 0.12 0.39 -0.75 4.34 4.20 3mdgB1 ALA 61 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 3mdgB1 ALA 62 H 0.02 0.06 -0.39 -0.55 8.40 7.54 3mdgB1 ALA 62 HA 0.01 0.08 0.35 -0.75 4.34 4.03 3mdgB1 ALA 62 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3mdgB1 ARG 63 H 0.02 0.39 -0.69 -0.55 8.46 7.63 3mdgB1 ARG 63 HA -0.05 0.11 0.62 -0.75 4.34 4.26 3mdgB1 ARG 63 HB2 -0.11 -0.04 0.01 -0.04 1.90 1.71 3mdgB1 ARG 63 HB3 -0.07 0.19 0.11 -0.04 1.80 1.99 3mdgB1 ARG 63 HG2 -0.38 0.07 -0.01 -0.04 1.67 1.31 3mdgB1 ARG 63 HG3 -0.50 -0.03 -0.33 -0.04 1.67 0.77 3mdgB1 ARG 63 HD2 -0.19 -0.01 -0.07 -0.04 3.22 2.91 3mdgB1 ARG 63 HD3 -0.13 -0.02 -0.08 -0.04 3.22 2.95 3mdgB1 PHE 64 H 0.16 0.47 0.16 -0.55 8.34 8.58 3mdgB1 PHE 64 HA 0.07 0.13 0.74 -0.75 4.62 4.81 3mdgB1 PHE 64 HB2 0.02 -0.00 0.12 -0.04 3.15 3.25 3mdgB1 PHE 64 HB3 0.06 0.05 0.11 -0.04 3.06 3.23 3mdgB1 PHE 64 HD2 0.10 -0.03 -0.05 -0.04 7.28 7.25 3mdgB1 PHE 64 HE2 0.04 0.05 -0.24 -0.04 7.38 7.18 3mdgB1 PHE 64 HZ 0.03 0.01 -0.26 -0.04 7.32 7.06 3mdgB1 GLN 65 H 0.09 0.39 -0.20 -0.55 8.47 8.20 3mdgB1 GLN 65 HA -0.01 0.07 0.61 -0.75 4.36 4.27 3mdgB1 GLN 65 HB2 0.03 0.15 0.13 -0.04 2.15 2.42 3mdgB1 GLN 65 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 3mdgB1 GLN 65 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 3mdgB1 GLN 65 HG3 -0.00 -0.00 -0.10 -0.04 2.39 2.24 3mdgB1 GLN 65 HE21 -0.04 0.01 0.02 -0.04 6.97 6.92 3mdgB1 GLN 65 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3mdgB1 ARG 66 H 0.01 0.42 -0.15 -0.55 8.46 8.18 3mdgB1 ARG 66 HA 0.01 0.01 0.41 -0.75 4.34 4.02 3mdgB1 ARG 66 HB2 0.00 0.08 0.18 -0.04 1.90 2.11 3mdgB1 ARG 66 HB3 -0.01 0.07 0.14 -0.04 1.80 1.96 3mdgB1 ARG 66 HG2 0.02 0.01 -0.19 -0.04 1.67 1.46 3mdgB1 ARG 66 HG3 0.02 -0.05 0.08 -0.04 1.67 1.68 3mdgB1 ARG 66 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 3mdgB1 ARG 66 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 3mdgB1 MET 67 H 0.03 0.23 -0.60 -0.55 8.47 7.58 3mdgB1 MET 67 HA 0.11 0.07 0.50 -0.75 4.52 4.45 3mdgB1 MET 67 HB2 -0.00 0.10 0.12 -0.04 2.15 2.32 3mdgB1 MET 67 HB3 0.19 -0.01 0.17 -0.04 2.03 2.34 3mdgB1 MET 67 HG2 0.49 -0.01 -0.16 -0.04 2.63 2.91 3mdgB1 MET 67 HG3 0.19 -0.00 0.04 -0.04 2.56 2.75 3mdgB1 MET 67 HE3 0.18 0.00 -0.13 -0.04 2.10 2.11 3mdgB1 ARG 68 H -0.04 0.49 -0.17 -0.55 8.46 8.19 3mdgB1 ARG 68 HA -0.44 0.00 0.52 -0.75 4.34 3.67 3mdgB1 ARG 68 HB2 -0.26 0.00 0.29 -0.04 1.90 1.89 3mdgB1 ARG 68 HB3 -0.26 0.00 0.01 -0.04 1.80 1.51 3mdgB1 ARG 68 HG2 -1.57 -0.02 0.08 -0.04 1.67 0.11 3mdgB1 ARG 68 HG3 -1.63 0.00 0.10 -0.04 1.67 0.10 3mdgB1 ARG 68 HD2 -0.28 0.00 0.05 -0.04 3.22 2.95 3mdgB1 ARG 68 HD3 -0.30 -0.02 0.03 -0.04 3.22 2.88 3mdgB1 GLU 69 H -0.01 0.63 -0.04 -0.55 8.60 8.63 3mdgB1 GLU 69 HA 0.03 0.02 0.36 -0.75 4.29 3.95 3mdgB1 GLU 69 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 3mdgB1 GLU 69 HB3 0.02 -0.01 0.01 -0.04 1.99 1.96 3mdgB1 GLU 69 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 3mdgB1 GLU 69 HG3 -0.02 0.15 0.08 -0.04 2.34 2.52 3mdgB1 GLU 70 H 0.08 0.59 -0.15 -0.55 8.60 8.58 3mdgB1 GLU 70 HA 0.06 -0.02 0.35 -0.75 4.29 3.93 3mdgB1 GLU 70 HB2 0.11 0.12 0.16 -0.04 2.09 2.44 3mdgB1 GLU 70 HB3 0.09 0.00 -0.03 -0.04 1.99 2.01 3mdgB1 GLU 70 HG2 0.04 -0.05 0.03 -0.04 2.34 2.31 3mdgB1 GLU 70 HG3 0.04 0.04 0.09 -0.04 2.34 2.48 3mdgB1 PHE 71 H 0.30 0.41 -0.38 -0.55 8.34 8.12 3mdgB1 PHE 71 HA 0.12 0.24 0.39 -0.75 4.62 4.61 3mdgB1 PHE 71 HB2 0.35 0.12 0.16 -0.04 3.15 3.74 3mdgB1 PHE 71 HB3 0.25 0.10 0.17 -0.04 3.06 3.54 3mdgB1 PHE 71 HD2 0.18 0.04 -0.14 -0.04 7.28 7.33 3mdgB1 PHE 71 HE2 0.10 0.04 -0.06 -0.04 7.38 7.42 3mdgB1 PHE 71 HZ 0.06 0.00 -0.06 -0.04 7.32 7.28 3mdgB1 ASP 72 H 0.19 0.45 -0.19 -0.55 8.40 8.31 3mdgB1 ASP 72 HA 0.06 0.02 0.45 -0.75 4.63 4.40 3mdgB1 ASP 72 HB2 0.07 0.18 0.18 -0.04 2.71 3.09 3mdgB1 ASP 72 HB3 0.05 -0.07 0.04 -0.04 2.70 2.69 3mdgB1 LYS 73 H 0.03 0.29 -0.21 -0.55 8.42 7.98 3mdgB1 LYS 73 HA -0.01 0.24 1.10 -0.75 4.32 4.89 3mdgB1 LYS 73 HB2 0.01 -0.03 0.15 -0.04 1.87 1.95 3mdgB1 LYS 73 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 3mdgB1 LYS 73 HG2 0.03 0.10 0.01 -0.04 1.46 1.55 3mdgB1 LYS 73 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 3mdgB1 LYS 73 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3mdgB1 LYS 73 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 3mdgB1 LYS 73 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 3mdgB1 LYS 73 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 3mdgB1 ILE 74 H -0.02 0.47 0.13 -0.55 8.25 8.28 3mdgB1 ILE 74 HA -0.02 0.07 0.14 -0.75 4.18 3.62 3mdgB1 ILE 74 HB 0.00 -0.09 0.20 -0.04 1.89 1.96 3mdgB1 ILE 74 HG12 0.03 0.06 0.00 -0.04 1.49 1.54 3mdgB1 ILE 74 HG13 0.03 0.14 -0.20 -0.04 1.21 1.13 3mdgB1 ILE 74 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.86 3mdgB1 ILE 74 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.80 3mdgB1 GLY 75 H -0.15 0.19 0.10 -0.55 8.43 8.03 3mdgB1 GLY 75 HA2 -0.48 0.11 0.36 -0.51 4.01 3.49 3mdgB1 GLY 75 HA3 -0.14 0.04 0.55 -0.51 4.01 3.95 3mdgB1 MET 76 H -0.05 0.05 0.12 -0.55 8.47 8.04 3mdgB1 MET 76 HA 0.39 0.10 0.34 -0.75 4.52 4.60 3mdgB1 MET 76 HB2 0.22 0.06 0.07 -0.04 2.15 2.45 3mdgB1 MET 76 HB3 0.14 -0.09 0.02 -0.04 2.03 2.06 3mdgB1 MET 76 HG2 0.20 0.09 -0.41 -0.04 2.63 2.47 3mdgB1 MET 76 HG3 0.25 0.10 -0.42 -0.04 2.56 2.44 3mdgB1 MET 76 HE3 0.22 -0.02 -0.14 -0.04 2.10 2.12 3mdgB1 ARG 77 H 0.23 0.45 0.24 -0.55 8.46 8.83 3mdgB1 ARG 77 HA 0.09 0.11 0.54 -0.75 4.34 4.33 3mdgB1 ARG 77 HB2 0.13 0.07 0.14 -0.04 1.90 2.20 3mdgB1 ARG 77 HB3 0.11 0.04 0.28 -0.04 1.80 2.19 3mdgB1 ARG 77 HG2 0.04 -0.13 -0.32 -0.04 1.67 1.22 3mdgB1 ARG 77 HG3 0.04 0.02 -0.04 -0.04 1.67 1.65 3mdgB1 ARG 77 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 3mdgB1 ARG 77 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.03 3mdgB1 ARG 78 H 0.04 0.24 0.18 -0.55 8.46 8.38 3mdgB1 ARG 78 HA 0.00 0.00 1.03 -0.75 4.34 4.62 3mdgB1 ARG 78 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 3mdgB1 ARG 78 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 3mdgB1 ARG 78 HG2 0.09 -0.04 -0.02 -0.04 1.67 1.66 3mdgB1 ARG 78 HG3 0.11 0.00 -0.26 -0.04 1.67 1.48 3mdgB1 ARG 78 HD2 0.09 0.00 -0.06 -0.04 3.22 3.22 3mdgB1 ARG 78 HD3 0.06 0.12 -0.04 -0.04 3.22 3.32 3mdgB1 THR 79 H -0.09 0.71 0.33 -0.55 8.28 8.68 3mdgB1 THR 79 HA -0.03 0.00 1.00 -0.75 4.39 4.60 3mdgB1 THR 79 HB -0.07 0.00 0.01 -0.04 4.32 4.22 3mdgB1 THR 79 HG23 -0.06 -0.01 -0.24 -0.04 1.22 0.87 3mdgB1 VAL 80 H -0.03 0.69 0.39 -0.55 8.24 8.74 3mdgB1 VAL 80 HA 0.01 0.28 1.08 -0.75 4.13 4.74 3mdgB1 VAL 80 HB 0.16 0.03 0.03 -0.04 2.12 2.29 3mdgB1 VAL 80 HG13 0.12 -0.00 -0.11 -0.04 0.97 0.94 3mdgB1 VAL 80 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 3mdgB1 GLU 81 H 0.04 0.59 0.38 -0.55 8.60 9.07 3mdgB1 GLU 81 HA -0.06 0.22 0.91 -0.75 4.29 4.60 3mdgB1 GLU 81 HB2 -0.07 -0.08 -0.08 -0.04 2.09 1.82 3mdgB1 GLU 81 HB3 -0.08 0.10 -0.08 -0.04 1.99 1.89 3mdgB1 GLU 81 HG2 -0.06 0.21 -0.40 -0.04 2.34 2.04 3mdgB1 GLU 81 HG3 -0.07 -0.11 -0.52 -0.04 2.34 1.59 3mdgB1 GLY 82 H -0.11 0.95 0.31 -0.55 8.43 9.04 3mdgB1 GLY 82 HA2 0.00 0.18 0.89 -0.51 4.01 4.57 3mdgB1 GLY 82 HA3 -0.13 -0.02 0.25 -0.51 4.01 3.59 3mdgB1 VAL 83 H -0.01 0.65 0.39 -0.55 8.24 8.72 3mdgB1 VAL 83 HA -0.08 0.17 0.94 -0.75 4.13 4.41 3mdgB1 VAL 83 HB -0.02 -0.03 0.15 -0.04 2.12 2.18 3mdgB1 VAL 83 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.73 3mdgB1 VAL 83 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.73 3mdgB1 LEU 84 H -0.11 0.28 0.22 -0.55 8.37 8.21 3mdgB1 LEU 84 HA -0.05 0.28 0.98 -0.75 4.35 4.80 3mdgB1 LEU 84 HB2 -0.16 0.02 0.15 -0.04 1.64 1.61 3mdgB1 LEU 84 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.47 3mdgB1 LEU 84 HG -0.02 0.08 -0.07 -0.04 1.64 1.59 3mdgB1 LEU 84 HD13 -0.19 -0.02 -0.34 -0.04 0.93 0.34 3mdgB1 LEU 84 HD23 -0.22 0.00 -0.09 -0.04 0.89 0.55 3mdgB1 ILE 85 H -0.05 0.28 0.23 -0.55 8.25 8.16 3mdgB1 ILE 85 HA -0.09 0.37 1.18 -0.75 4.18 4.89 3mdgB1 ILE 85 HB -0.15 -0.02 0.01 -0.04 1.89 1.69 3mdgB1 ILE 85 HG12 -0.10 0.03 -0.33 -0.04 1.49 1.05 3mdgB1 ILE 85 HG13 -0.08 -0.09 -0.55 -0.04 1.21 0.45 3mdgB1 ILE 85 HG23 -0.28 0.02 -0.16 -0.04 0.93 0.46 3mdgB1 ILE 85 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.60 3mdgB1 VAL 86 H -0.03 0.55 0.33 -0.55 8.24 8.55 3mdgB1 VAL 86 HA 0.08 0.18 0.83 -0.75 4.13 4.46 3mdgB1 VAL 86 HB 0.08 0.04 0.04 -0.04 2.12 2.24 3mdgB1 VAL 86 HG13 -0.14 -0.00 -0.23 -0.04 0.97 0.56 3mdgB1 VAL 86 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.72 3mdgB1 HIS 87 H -0.04 0.59 0.15 -0.55 8.41 8.56 3mdgB1 HIS 87 HA 0.10 0.32 0.70 -0.75 4.63 5.00 3mdgB1 HIS 87 HB2 0.17 -0.09 -0.26 -0.04 3.26 3.04 3mdgB1 HIS 87 HB3 0.20 0.06 -0.39 -0.04 3.20 3.03 3mdgB1 HIS 87 HD2 0.10 0.09 -0.62 -0.04 6.97 6.50 3mdgB1 HIS 87 HE1 0.07 0.04 -0.11 -0.04 7.75 7.70 3mdgB1 GLU 88 H 0.17 0.54 0.08 -0.55 8.60 8.84 3mdgB1 GLU 88 HA -0.21 0.03 0.78 -0.75 4.29 4.14 3mdgB1 GLU 88 HB2 -0.42 0.01 -0.10 -0.04 2.09 1.54 3mdgB1 GLU 88 HB3 -0.10 0.08 0.11 -0.04 1.99 2.03 3mdgB1 GLU 88 HG2 -0.28 0.03 -0.02 -0.04 2.34 2.03 3mdgB1 GLU 88 HG3 -0.27 -0.07 0.13 -0.04 2.34 2.09 3mdgB1 HIS 89 H -0.17 0.15 0.07 -0.55 8.41 7.91 3mdgB1 HIS 89 HA 0.09 0.05 0.32 -0.75 4.63 4.33 3mdgB1 HIS 89 HB2 0.05 0.15 0.02 -0.04 3.26 3.44 3mdgB1 HIS 89 HB3 0.03 0.04 0.16 -0.04 3.20 3.39 3mdgB1 HIS 89 HD2 0.04 0.04 -0.10 -0.04 6.97 6.92 3mdgB1 HIS 89 HE1 0.03 0.02 0.02 -0.04 7.75 7.77 3mdgB1 ARG 90 H 0.29 -0.01 -0.31 -0.55 8.46 7.87 3mdgB1 ARG 90 HA -0.87 -0.03 0.14 -0.75 4.34 2.83 3mdgB1 ARG 90 HB2 -0.26 0.18 -0.01 -0.04 1.90 1.77 3mdgB1 ARG 90 HB3 -0.78 0.01 0.11 -0.04 1.80 1.10 3mdgB1 ARG 90 HG2 -0.20 0.01 -0.06 -0.04 1.67 1.37 3mdgB1 ARG 90 HG3 -0.04 -0.14 -0.39 -0.04 1.67 1.06 3mdgB1 ARG 90 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 3mdgB1 ARG 90 HD3 -0.09 0.04 -0.06 -0.04 3.22 3.07 3mdgB1 LEU 91 H 0.10 0.03 -0.36 -0.55 8.37 7.60 3mdgB1 LEU 91 HA 0.00 0.23 0.84 -0.75 4.35 4.67 3mdgB1 LEU 91 HB2 0.11 0.12 -0.12 -0.04 1.64 1.72 3mdgB1 LEU 91 HB3 0.25 -0.05 0.08 -0.04 1.64 1.89 3mdgB1 LEU 91 HG 0.11 0.05 0.09 -0.04 1.64 1.85 3mdgB1 LEU 91 HD13 0.20 -0.00 0.00 -0.04 0.93 1.09 3mdgB1 LEU 91 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 3mdgB1 PRO 92 HA 0.12 0.20 0.41 -0.51 4.44 4.66 3mdgB1 PRO 92 HB2 -0.11 -0.01 -0.04 -0.04 2.28 2.08 3mdgB1 PRO 92 HB3 -0.34 0.06 -0.03 -0.04 2.02 1.66 3mdgB1 PRO 92 HG2 0.11 0.07 0.03 -0.04 2.03 2.20 3mdgB1 PRO 92 HG3 0.15 0.04 -0.03 -0.04 2.03 2.15 3mdgB1 PRO 92 HD2 0.06 0.03 0.18 -0.04 3.68 3.91 3mdgB1 PRO 92 HD3 0.12 0.22 0.18 -0.04 3.65 4.14 3mdgB1 HIS 93 H 0.12 0.76 0.34 -0.55 8.41 9.09 3mdgB1 HIS 93 HA -0.15 0.22 0.83 -0.75 4.63 4.78 3mdgB1 HIS 93 HB2 -0.07 -0.08 -0.11 -0.04 3.26 2.97 3mdgB1 HIS 93 HB3 -0.11 -0.03 -0.41 -0.04 3.20 2.60 3mdgB1 HIS 93 HD2 -0.11 0.30 -0.36 -0.04 6.97 6.76 3mdgB1 HIS 93 HE1 0.03 0.03 -0.04 -0.04 7.75 7.73 3mdgB1 VAL 94 H -0.15 0.62 0.21 -0.55 8.24 8.37 3mdgB1 VAL 94 HA -0.09 0.26 0.88 -0.75 4.13 4.42 3mdgB1 VAL 94 HB -0.17 -0.03 0.05 -0.04 2.12 1.93 3mdgB1 VAL 94 HG13 -0.11 0.02 -0.08 -0.04 0.97 0.76 3mdgB1 VAL 94 HG23 -0.11 -0.01 -0.13 -0.04 0.95 0.67 3mdgB1 LEU 95 H -0.11 0.67 0.36 -0.55 8.37 8.74 3mdgB1 LEU 95 HA -0.10 0.21 0.87 -0.75 4.35 4.58 3mdgB1 LEU 95 HB2 -0.16 -0.07 0.18 -0.04 1.64 1.55 3mdgB1 LEU 95 HB3 -0.14 0.02 -0.02 -0.04 1.64 1.45 3mdgB1 LEU 95 HG -0.12 0.07 -0.14 -0.04 1.64 1.41 3mdgB1 LEU 95 HD13 -0.23 -0.01 -0.13 -0.04 0.93 0.52 3mdgB1 LEU 95 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 3mdgB1 LEU 96 H -0.06 0.70 0.39 -0.55 8.37 8.85 3mdgB1 LEU 96 HA -0.08 0.20 0.95 -0.75 4.35 4.67 3mdgB1 LEU 96 HB2 0.03 -0.06 0.00 -0.04 1.64 1.58 3mdgB1 LEU 96 HB3 0.11 0.03 -0.10 -0.04 1.64 1.65 3mdgB1 LEU 96 HG -0.16 0.01 -0.35 -0.04 1.64 1.11 3mdgB1 LEU 96 HD13 -0.35 -0.01 -0.14 -0.04 0.93 0.39 3mdgB1 LEU 96 HD23 -0.12 0.02 -0.18 -0.04 0.89 0.57 3mdgB1 LEU 97 H -0.09 0.58 0.31 -0.55 8.37 8.63 3mdgB1 LEU 97 HA -0.06 0.17 0.94 -0.75 4.35 4.65 3mdgB1 LEU 97 HB2 -0.24 0.03 0.12 -0.04 1.64 1.51 3mdgB1 LEU 97 HB3 -0.44 0.01 -0.06 -0.04 1.64 1.11 3mdgB1 LEU 97 HG -0.20 -0.04 -0.06 -0.04 1.64 1.29 3mdgB1 LEU 97 HD13 -0.46 0.00 -0.11 -0.04 0.93 0.32 3mdgB1 LEU 97 HD23 -0.21 0.01 -0.10 -0.04 0.89 0.55 3mdgB1 GLN 98 H 0.03 0.80 0.36 -0.55 8.47 9.12 3mdgB1 GLN 98 HA -0.28 0.32 1.03 -0.75 4.36 4.68 3mdgB1 GLN 98 HB2 -0.08 -0.03 -0.08 -0.04 2.15 1.92 3mdgB1 GLN 98 HB3 -0.05 -0.10 0.15 -0.04 2.02 1.98 3mdgB1 GLN 98 HG2 -0.27 0.14 -0.37 -0.04 2.40 1.86 3mdgB1 GLN 98 HG3 -1.07 0.03 -0.20 -0.04 2.39 1.11 3mdgB1 GLN 98 HE21 -0.04 -0.01 -0.10 -0.04 6.97 6.78 3mdgB1 GLN 98 HE22 -0.23 -0.12 -0.19 -0.04 7.69 7.10 3mdgB1 LEU 99 H 0.04 0.68 0.24 -0.55 8.37 8.78 3mdgB1 LEU 99 HA 0.12 0.12 0.72 -0.75 4.35 4.57 3mdgB1 LEU 99 HB2 0.47 0.02 0.16 -0.04 1.64 2.26 3mdgB1 LEU 99 HB3 0.12 -0.05 0.14 -0.04 1.64 1.80 3mdgB1 LEU 99 HG 0.74 0.01 -0.13 -0.04 1.64 2.21 3mdgB1 LEU 99 HD13 0.51 0.02 -0.13 -0.04 0.93 1.29 3mdgB1 LEU 99 HD23 0.24 -0.02 -0.03 -0.04 0.89 1.04 3mdgB1 GLY 100 H -0.01 0.31 -0.08 -0.55 8.43 8.10 3mdgB1 GLY 100 HA2 -0.04 -0.02 0.32 -0.51 4.01 3.76 3mdgB1 GLY 100 HA3 -0.03 0.08 0.49 -0.51 4.01 4.03 3mdgB1 THR 101 H -0.04 0.06 0.10 -0.55 8.28 7.86 3mdgB1 THR 101 HA -0.07 -0.05 0.30 -0.75 4.39 3.82 3mdgB1 THR 101 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 3mdgB1 THR 101 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21 3mdgB1 THR 102 H -0.12 0.07 0.10 -0.55 8.28 7.78 3mdgB1 THR 102 HA -0.02 -0.01 0.33 -0.75 4.39 3.94 3mdgB1 THR 102 HB 0.02 0.03 0.16 -0.04 4.32 4.48 3mdgB1 THR 102 HG23 0.00 -0.04 -0.11 -0.04 1.22 1.03 3mdgB1 PHE 103 H -0.19 0.47 -0.40 -0.55 8.34 7.68 3mdgB1 PHE 103 HA -0.11 0.27 1.30 -0.75 4.62 5.33 3mdgB1 PHE 103 HB2 -0.08 -0.00 -0.07 -0.04 3.15 2.95 3mdgB1 PHE 103 HB3 -0.11 0.13 0.07 -0.04 3.06 3.11 3mdgB1 PHE 103 HD2 -0.02 -0.02 -0.05 -0.04 7.28 7.14 3mdgB1 PHE 103 HE2 0.00 -0.05 -0.08 -0.04 7.38 7.21 3mdgB1 PHE 103 HZ -0.01 -0.07 -0.05 -0.04 7.32 7.15 3mdgB1 PHE 104 H -0.52 0.24 0.18 -0.55 8.34 7.69 3mdgB1 PHE 104 HA -0.23 0.35 1.06 -0.75 4.62 5.05 3mdgB1 PHE 104 HB2 -0.11 0.01 0.04 -0.04 3.15 3.05 3mdgB1 PHE 104 HB3 -0.09 -0.01 -0.08 -0.04 3.06 2.84 3mdgB1 PHE 104 HD2 -0.13 0.09 -0.20 -0.04 7.28 7.00 3mdgB1 PHE 104 HE2 -0.10 0.01 -0.15 -0.04 7.38 7.10 3mdgB1 PHE 104 HZ 0.00 -0.05 -0.12 -0.04 7.32 7.11 3mdgB1 LYS 105 H -0.10 0.73 0.37 -0.55 8.42 8.86 3mdgB1 LYS 105 HA -0.17 0.07 0.63 -0.75 4.32 4.09 3mdgB1 LYS 105 HB2 -0.06 0.00 0.11 -0.04 1.87 1.88 3mdgB1 LYS 105 HB3 -0.07 -0.00 -0.11 -0.04 1.79 1.57 3mdgB1 LYS 105 HG2 -0.04 0.00 -0.05 -0.04 1.46 1.33 3mdgB1 LYS 105 HG3 -0.14 0.01 -0.27 -0.04 1.46 1.02 3mdgB1 LYS 105 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 3mdgB1 LYS 105 HD3 0.15 -0.06 -0.07 -0.04 1.68 1.66 3mdgB1 LYS 105 HE2 -0.20 -0.02 -0.09 -0.04 2.99 2.65 3mdgB1 LYS 105 HE3 -0.25 0.01 -0.09 -0.04 2.99 2.62 3mdgB1 LEU 106 H -0.11 0.07 0.11 -0.55 8.37 7.89 3mdgB1 LEU 106 HA -0.12 0.18 0.86 -0.75 4.35 4.52 3mdgB1 LEU 106 HB2 -0.11 -0.11 0.01 -0.04 1.64 1.40 3mdgB1 LEU 106 HB3 -0.11 0.26 0.10 -0.04 1.64 1.85 3mdgB1 LEU 106 HG -0.12 -0.08 -0.06 -0.04 1.64 1.34 3mdgB1 LEU 106 HD13 -0.11 -0.02 -0.17 -0.04 0.93 0.59 3mdgB1 LEU 106 HD23 -0.10 0.06 0.03 -0.04 0.89 0.84 3mdgB1 PRO 107 HA -0.17 0.10 0.62 -0.51 4.44 4.47 3mdgB1 PRO 107 HB2 -0.25 -0.03 -0.01 -0.04 2.28 1.95 3mdgB1 PRO 107 HB3 -0.21 0.06 0.09 -0.04 2.02 1.92 3mdgB1 PRO 107 HG2 -0.19 0.08 0.19 -0.04 2.03 2.07 3mdgB1 PRO 107 HG3 -0.21 0.03 0.07 -0.04 2.03 1.88 3mdgB1 PRO 107 HD2 -0.14 0.19 0.42 -0.04 3.68 4.10 3mdgB1 PRO 107 HD3 -0.16 0.12 0.17 -0.04 3.65 3.74 3mdgB1 GLY 108 H -0.13 0.28 0.22 -0.55 8.43 8.25 3mdgB1 GLY 108 HA2 -0.12 -0.06 0.29 -0.51 4.01 3.61 3mdgB1 GLY 108 HA3 -0.09 0.22 0.82 -0.51 4.01 4.45 3mdgB1 GLY 109 H -0.05 0.60 0.36 -0.55 8.43 8.79 3mdgB1 GLY 109 HA2 -0.03 0.03 0.36 -0.51 4.01 3.85 3mdgB1 GLY 109 HA3 -0.03 0.11 0.56 -0.51 4.01 4.14 3mdgB1 GLU 110 H -0.02 0.16 0.14 -0.55 8.60 8.34 3mdgB1 GLU 110 HA -0.01 0.10 0.66 -0.75 4.29 4.28 3mdgB1 GLU 110 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 3mdgB1 GLU 110 HB3 0.01 0.19 -0.03 -0.04 1.99 2.12 3mdgB1 GLU 110 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 3mdgB1 GLU 110 HG3 -0.01 -0.10 -0.05 -0.04 2.34 2.14 3mdgB1 LEU 111 H -0.00 0.63 0.42 -0.55 8.37 8.87 3mdgB1 LEU 111 HA -0.01 0.01 0.67 -0.75 4.35 4.26 3mdgB1 LEU 111 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 3mdgB1 LEU 111 HB3 0.01 0.08 0.03 -0.04 1.64 1.72 3mdgB1 LEU 111 HG -0.01 -0.03 -0.08 -0.04 1.64 1.48 3mdgB1 LEU 111 HD13 0.01 0.00 -0.14 -0.04 0.93 0.77 3mdgB1 LEU 111 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 3mdgB1 ASN 112 H 0.00 0.03 0.14 -0.55 8.53 8.15 3mdgB1 ASN 112 HA 0.01 0.15 0.61 -0.75 4.76 4.77 3mdgB1 ASN 112 HB2 0.01 -0.10 0.06 -0.04 2.88 2.80 3mdgB1 ASN 112 HB3 0.01 0.11 0.12 -0.04 2.79 2.99 3mdgB1 ASN 112 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 3mdgB1 ASN 112 HD22 0.00 -0.03 0.03 -0.04 7.74 7.69 3mdgB1 PRO 113 HA 0.02 0.10 0.53 -0.51 4.44 4.57 3mdgB1 PRO 113 HB2 0.01 -0.01 0.08 -0.04 2.28 2.31 3mdgB1 PRO 113 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 3mdgB1 PRO 113 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 3mdgB1 PRO 113 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 3mdgB1 PRO 113 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 3mdgB1 PRO 113 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 3mdgB1 GLY 114 H 0.02 0.18 0.15 -0.55 8.43 8.24 3mdgB1 GLY 114 HA2 0.02 0.00 0.32 -0.51 4.01 3.84 3mdgB1 GLY 114 HA3 0.01 0.07 0.41 -0.51 4.01 4.00 3mdgB1 GLU 115 H 0.01 0.35 -0.68 -0.55 8.60 7.74 3mdgB1 GLU 115 HA 0.01 0.01 0.29 -0.75 4.29 3.84 3mdgB1 GLU 115 HB2 0.01 0.02 -0.04 -0.04 2.09 2.03 3mdgB1 GLU 115 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 3mdgB1 GLU 115 HG2 -0.01 0.15 -0.12 -0.04 2.34 2.32 3mdgB1 GLU 115 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28 3mdgB1 ASP 116 H 0.00 0.10 0.15 -0.55 8.40 8.11 3mdgB1 ASP 116 HA 0.01 0.15 0.58 -0.75 4.63 4.62 3mdgB1 ASP 116 HB2 0.00 0.14 0.16 -0.04 2.71 2.97 3mdgB1 ASP 116 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.72 3mdgB1 GLU 117 H 0.02 0.19 0.17 -0.55 8.60 8.43 3mdgB1 GLU 117 HA 0.01 0.14 0.27 -0.75 4.29 3.95 3mdgB1 GLU 117 HB2 0.08 -0.06 0.10 -0.04 2.09 2.17 3mdgB1 GLU 117 HB3 0.20 0.05 -0.03 -0.04 1.99 2.17 3mdgB1 GLU 117 HG2 0.08 0.07 0.01 -0.04 2.34 2.45 3mdgB1 GLU 117 HG3 0.07 -0.01 0.12 -0.04 2.34 2.47 3mdgB1 VAL 118 H -0.10 0.10 -0.07 -0.55 8.24 7.62 3mdgB1 VAL 118 HA -0.46 0.13 0.41 -0.75 4.13 3.46 3mdgB1 VAL 118 HB -0.11 -0.04 0.08 -0.04 2.12 2.00 3mdgB1 VAL 118 HG13 -0.15 0.03 -0.09 -0.04 0.97 0.72 3mdgB1 VAL 118 HG23 -0.35 0.02 -0.04 -0.04 0.95 0.55 3mdgB1 GLU 119 H -0.06 0.05 -0.19 -0.55 8.60 7.85 3mdgB1 GLU 119 HA -0.03 0.09 0.46 -0.75 4.29 4.05 3mdgB1 GLU 119 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 3mdgB1 GLU 119 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 3mdgB1 GLU 119 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 3mdgB1 GLU 119 HG3 -0.00 0.05 0.04 -0.04 2.34 2.38 3mdgB1 GLY 120 H -0.06 0.55 -0.39 -0.55 8.43 7.99 3mdgB1 GLY 120 HA2 -0.03 0.01 0.40 -0.51 4.01 3.87 3mdgB1 GLY 120 HA3 -0.04 0.12 0.23 -0.51 4.01 3.81 3mdgB1 LEU 121 H -0.14 0.49 -0.15 -0.55 8.37 8.01 3mdgB1 LEU 121 HA -0.14 0.02 0.37 -0.75 4.35 3.85 3mdgB1 LEU 121 HB2 -0.16 0.02 0.01 -0.04 1.64 1.47 3mdgB1 LEU 121 HB3 -0.30 0.06 0.04 -0.04 1.64 1.40 3mdgB1 LEU 121 HG -0.27 -0.02 -0.28 -0.04 1.64 1.04 3mdgB1 LEU 121 HD13 -0.14 -0.02 -0.21 -0.04 0.93 0.53 3mdgB1 LEU 121 HD23 -0.07 -0.00 -0.24 -0.04 0.89 0.53 3mdgB1 LYS 122 H -0.12 0.54 -0.18 -0.55 8.42 8.10 3mdgB1 LYS 122 HA -0.25 0.02 0.53 -0.75 4.32 3.87 3mdgB1 LYS 122 HB2 0.02 0.08 0.13 -0.04 1.87 2.06 3mdgB1 LYS 122 HB3 0.19 -0.03 0.03 -0.04 1.79 1.94 3mdgB1 LYS 122 HG2 0.17 -0.05 0.00 -0.04 1.46 1.55 3mdgB1 LYS 122 HG3 -0.05 0.09 0.00 -0.04 1.46 1.46 3mdgB1 LYS 122 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.49 3mdgB1 LYS 122 HD3 0.09 -0.02 0.02 -0.04 1.68 1.72 3mdgB1 LYS 122 HE2 0.11 0.30 0.11 -0.04 2.99 3.47 3mdgB1 LYS 122 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 3mdgB1 ARG 123 H -0.04 0.50 -0.22 -0.55 8.46 8.16 3mdgB1 ARG 123 HA 0.03 0.02 0.51 -0.75 4.34 4.16 3mdgB1 ARG 123 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 3mdgB1 ARG 123 HB3 -0.03 0.25 0.25 -0.04 1.80 2.23 3mdgB1 ARG 123 HG2 -0.01 0.02 -0.27 -0.04 1.67 1.37 3mdgB1 ARG 123 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 3mdgB1 ARG 123 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3mdgB1 ARG 123 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 3mdgB1 LEU 124 H -0.09 0.55 -0.07 -0.55 8.37 8.21 3mdgB1 LEU 124 HA -0.05 0.05 0.38 -0.75 4.35 3.97 3mdgB1 LEU 124 HB2 -0.12 0.03 0.04 -0.04 1.64 1.55 3mdgB1 LEU 124 HB3 -0.10 -0.04 -0.10 -0.04 1.64 1.35 3mdgB1 LEU 124 HG -0.05 0.04 -0.05 -0.04 1.64 1.54 3mdgB1 LEU 124 HD13 -0.05 -0.00 -0.38 -0.04 0.93 0.45 3mdgB1 LEU 124 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.71 3mdgB1 MET 125 H -0.31 0.56 -0.26 -0.55 8.47 7.91 3mdgB1 MET 125 HA -0.41 0.01 0.44 -0.75 4.52 3.81 3mdgB1 MET 125 HB2 -1.39 0.08 0.09 -0.04 2.15 0.89 3mdgB1 MET 125 HB3 -2.24 -0.04 -0.08 -0.04 2.03 -0.37 3mdgB1 MET 125 HG2 -0.57 0.30 -0.03 -0.04 2.63 2.29 3mdgB1 MET 125 HG3 -1.06 -0.07 -0.12 -0.04 2.56 1.27 3mdgB1 MET 125 HE3 -0.68 0.00 -0.06 -0.04 2.10 1.32 3mdgB1 THR 126 H 0.02 0.45 -0.26 -0.55 8.28 7.94 3mdgB1 THR 126 HA 0.48 -0.02 0.51 -0.75 4.39 4.60 3mdgB1 THR 126 HB 0.15 0.16 0.17 -0.04 4.32 4.76 3mdgB1 THR 126 HG23 0.15 -0.02 -0.02 -0.04 1.22 1.29 3mdgB1 GLU 127 H 0.03 0.34 -0.18 -0.55 8.60 8.25 3mdgB1 GLU 127 HA 0.05 0.05 0.44 -0.75 4.29 4.08 3mdgB1 GLU 127 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 3mdgB1 GLU 127 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 3mdgB1 GLU 127 HG2 0.02 -0.05 0.01 -0.04 2.34 2.29 3mdgB1 GLU 127 HG3 0.01 0.35 0.05 -0.04 2.34 2.71 3mdgB1 ILE 128 H -0.01 0.27 -0.24 -0.55 8.25 7.71 3mdgB1 ILE 128 HA 0.01 0.10 0.53 -0.75 4.18 4.06 3mdgB1 ILE 128 HB -0.11 0.01 0.14 -0.04 1.89 1.90 3mdgB1 ILE 128 HG12 -0.06 -0.03 0.03 -0.04 1.49 1.40 3mdgB1 ILE 128 HG13 -0.05 0.04 0.08 -0.04 1.21 1.23 3mdgB1 ILE 128 HG23 -0.15 -0.02 -0.03 -0.04 0.93 0.69 3mdgB1 ILE 128 HD13 -0.13 0.04 0.09 -0.04 0.88 0.84 3mdgB1 LEU 129 H 0.11 0.29 0.00 -0.55 8.37 8.23 3mdgB1 LEU 129 HA 0.14 0.46 0.93 -0.75 4.35 5.13 3mdgB1 LEU 129 HB2 0.15 0.08 0.00 -0.04 1.64 1.83 3mdgB1 LEU 129 HB3 0.29 -0.13 0.00 -0.04 1.64 1.76 3mdgB1 LEU 129 HG -0.07 -0.04 -0.33 -0.04 1.64 1.15 3mdgB1 LEU 129 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.55 3mdgB1 LEU 129 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 3mdgB1 GLY 130 H 0.24 0.10 0.04 -0.55 8.43 8.27 3mdgB1 GLY 130 HA2 0.29 -0.09 0.49 -0.51 4.01 4.19 3mdgB1 GLY 130 HA3 0.22 0.16 0.46 -0.51 4.01 4.34 3mdgB1 ARG 131 H 0.01 0.11 0.25 -0.55 8.46 8.28 3mdgB1 ARG 131 HA 0.02 0.01 0.38 -0.75 4.34 4.00 3mdgB1 ARG 131 HB2 -0.07 -0.18 0.01 -0.04 1.90 1.62 3mdgB1 ARG 131 HB3 -0.12 0.36 0.10 -0.04 1.80 2.10 3mdgB1 ARG 131 HG2 -0.09 -0.04 0.07 -0.04 1.67 1.57 3mdgB1 ARG 131 HG3 -0.07 -0.16 -0.27 -0.04 1.67 1.12 3mdgB1 ARG 131 HD2 -0.23 0.03 0.08 -0.04 3.22 3.06 3mdgB1 ARG 131 HD3 -0.16 0.42 -0.04 -0.04 3.22 3.39 3mdgB1 GLN 132 H -0.00 0.06 0.11 -0.55 8.47 8.10 3mdgB1 GLN 132 HA 0.01 0.26 0.63 -0.75 4.36 4.50 3mdgB1 GLN 132 HB2 0.01 -0.03 0.04 -0.04 2.15 2.12 3mdgB1 GLN 132 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 3mdgB1 GLN 132 HG2 0.03 0.02 -0.05 -0.04 2.40 2.36 3mdgB1 GLN 132 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 3mdgB1 GLN 132 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 3mdgB1 GLN 132 HE22 0.02 -0.09 0.03 -0.04 7.69 7.60 3mdgB1 ASP 133 H -0.03 0.05 -0.03 -0.55 8.40 7.84 3mdgB1 ASP 133 HA -0.02 0.12 0.13 -0.75 4.63 4.11 3mdgB1 ASP 133 HB2 -0.03 0.03 0.15 -0.04 2.71 2.82 3mdgB1 ASP 133 HB3 -0.03 0.01 0.09 -0.04 2.70 2.72 3mdgB1 GLY 134 H -0.03 0.19 -0.80 -0.55 8.43 7.25 3mdgB1 GLY 134 HA2 -0.03 0.05 0.24 -0.51 4.01 3.76 3mdgB1 GLY 134 HA3 -0.03 0.16 0.65 -0.51 4.01 4.29 3mdgB1 VAL 135 H -0.06 0.11 -0.46 -0.55 8.24 7.29 3mdgB1 VAL 135 HA -0.07 0.01 0.40 -0.75 4.13 3.72 3mdgB1 VAL 135 HB -0.10 -0.06 0.03 -0.04 2.12 1.95 3mdgB1 VAL 135 HG13 -0.11 0.03 -0.12 -0.04 0.97 0.73 3mdgB1 VAL 135 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 3mdgB1 LEU 136 H -0.07 0.06 0.22 -0.55 8.37 8.03 3mdgB1 LEU 136 HA -0.09 0.08 0.30 -0.75 4.35 3.89 3mdgB1 LEU 136 HB2 -0.07 0.00 0.03 -0.04 1.64 1.56 3mdgB1 LEU 136 HB3 -0.05 0.06 0.13 -0.04 1.64 1.74 3mdgB1 LEU 136 HG -0.05 -0.00 0.00 -0.04 1.64 1.55 3mdgB1 LEU 136 HD13 -0.07 -0.01 0.08 -0.04 0.93 0.90 3mdgB1 LEU 136 HD23 -0.09 -0.01 -0.29 -0.04 0.89 0.47 3mdgB1 GLN 137 H -0.16 0.22 0.14 -0.55 8.47 8.12 3mdgB1 GLN 137 HA -0.29 0.11 0.91 -0.75 4.36 4.33 3mdgB1 GLN 137 HB2 -0.33 0.03 0.02 -0.04 2.15 1.83 3mdgB1 GLN 137 HB3 -0.28 -0.01 0.18 -0.04 2.02 1.87 3mdgB1 GLN 137 HG2 -1.16 -0.02 -0.29 -0.04 2.40 0.89 3mdgB1 GLN 137 HG3 -0.72 0.02 -0.03 -0.04 2.39 1.62 3mdgB1 GLN 137 HE21 -0.14 0.13 0.12 -0.04 6.97 7.04 3mdgB1 GLN 137 HE22 -0.56 -0.09 0.03 -0.04 7.69 7.02 3mdgB1 ASP 138 H -0.27 0.16 0.13 -0.55 8.40 7.86 3mdgB1 ASP 138 HA -0.21 0.13 0.74 -0.75 4.63 4.54 3mdgB1 ASP 138 HB2 -0.12 -0.01 0.01 -0.04 2.71 2.56 3mdgB1 ASP 138 HB3 -0.05 0.03 0.01 -0.04 2.70 2.65 3mdgB1 TRP 139 H 0.11 0.17 0.14 -0.55 7.97 7.84 3mdgB1 TRP 139 HA 0.02 0.22 0.89 -0.75 4.62 5.00 3mdgB1 TRP 139 HB2 -0.02 -0.06 0.03 -0.04 3.23 3.14 3mdgB1 TRP 139 HB3 -0.01 0.03 -0.09 -0.04 3.23 3.12 3mdgB1 TRP 139 HD1 -0.01 -0.04 0.04 -0.04 7.22 7.17 3mdgB1 TRP 139 HE1 0.01 0.02 -0.08 -0.04 10.20 10.12 3mdgB1 TRP 139 HE3 0.05 0.01 -0.10 -0.04 7.59 7.51 3mdgB1 TRP 139 HZ2 0.08 0.03 -0.35 -0.04 7.44 7.17 3mdgB1 TRP 139 HZ3 0.16 -0.01 -0.13 -0.04 7.13 7.11 3mdgB1 TRP 139 HH2 0.27 0.03 -0.19 -0.04 7.19 7.26 3mdgB1 VAL 140 H 0.21 0.37 0.12 -0.55 8.24 8.39 3mdgB1 VAL 140 HA 0.09 0.11 0.81 -0.75 4.13 4.38 3mdgB1 VAL 140 HB 0.10 0.09 0.23 -0.04 2.12 2.50 3mdgB1 VAL 140 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.90 3mdgB1 VAL 140 HG23 0.05 0.01 -0.09 -0.04 0.95 0.89 3mdgB1 ILE 141 H 0.05 0.23 0.03 -0.55 8.25 8.02 3mdgB1 ILE 141 HA 0.05 0.28 1.06 -0.75 4.18 4.82 3mdgB1 ILE 141 HB -0.08 -0.02 0.05 -0.04 1.89 1.80 3mdgB1 ILE 141 HG12 -0.02 0.08 -0.22 -0.04 1.49 1.29 3mdgB1 ILE 141 HG13 0.08 -0.12 -0.84 -0.04 1.21 0.29 3mdgB1 ILE 141 HG23 -0.22 0.01 -0.17 -0.04 0.93 0.51 3mdgB1 ILE 141 HD13 -0.15 0.00 -0.22 -0.04 0.88 0.47 3mdgB1 ASP 142 H 0.08 0.23 0.14 -0.55 8.40 8.30 3mdgB1 ASP 142 HA 0.06 0.20 0.89 -0.75 4.63 5.03 3mdgB1 ASP 142 HB2 0.08 0.04 0.02 -0.04 2.71 2.81 3mdgB1 ASP 142 HB3 0.07 0.02 0.08 -0.04 2.70 2.83 3mdgB1 ASP 143 H 0.15 0.17 0.11 -0.55 8.40 8.29 3mdgB1 ASP 143 HA 0.16 0.22 1.01 -0.75 4.63 5.27 3mdgB1 ASP 143 HB2 0.15 -0.08 0.10 -0.04 2.71 2.84 3mdgB1 ASP 143 HB3 0.30 0.15 -0.09 -0.04 2.70 3.02 3mdgB1 CYS 144 H 0.13 0.20 0.17 -0.55 8.50 8.45 3mdgB1 CYS 144 HA -0.14 0.18 1.03 -0.75 4.58 4.89 3mdgB1 CYS 144 HB2 -0.01 -0.04 0.08 -0.04 2.97 2.95 3mdgB1 CYS 144 HB3 0.01 0.00 0.15 -0.04 2.97 3.10 3mdgB1 ILE 145 H -0.09 0.50 0.23 -0.55 8.25 8.34 3mdgB1 ILE 145 HA 0.09 0.29 1.07 -0.75 4.18 4.88 3mdgB1 ILE 145 HB 0.18 0.14 0.06 -0.04 1.89 2.23 3mdgB1 ILE 145 HG12 0.02 -0.05 -0.31 -0.04 1.49 1.11 3mdgB1 ILE 145 HG13 0.08 0.01 -0.30 -0.04 1.21 0.96 3mdgB1 ILE 145 HG23 0.22 -0.01 -0.24 -0.04 0.93 0.86 3mdgB1 ILE 145 HD13 0.07 -0.00 -0.23 -0.04 0.88 0.67 3mdgB1 GLY 146 H -0.10 0.25 0.24 -0.55 8.43 8.27 3mdgB1 GLY 146 HA2 -0.03 0.11 0.33 -0.51 4.01 3.92 3mdgB1 GLY 146 HA3 0.05 0.09 0.43 -0.51 4.01 4.07 3mdgB1 ASN 147 H -0.19 0.32 0.19 -0.55 8.53 8.31 3mdgB1 ASN 147 HA -0.22 0.22 1.03 -0.75 4.76 5.03 3mdgB1 ASN 147 HB2 -0.11 -0.00 0.02 -0.04 2.88 2.75 3mdgB1 ASN 147 HB3 -1.16 0.02 -0.11 -0.04 2.79 1.51 3mdgB1 ASN 147 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.89 3mdgB1 ASN 147 HD22 0.04 0.00 -0.14 -0.04 7.74 7.60 3mdgB1 TRP 148 H -0.17 0.73 0.32 -0.55 7.97 8.30 3mdgB1 TRP 148 HA -0.01 0.29 0.91 -0.75 4.62 5.05 3mdgB1 TRP 148 HB2 -0.14 -0.06 -0.01 -0.04 3.23 2.98 3mdgB1 TRP 148 HB3 -0.06 0.01 -0.11 -0.04 3.23 3.03 3mdgB1 TRP 148 HD1 -0.12 -0.06 -0.43 -0.04 7.22 6.58 3mdgB1 TRP 148 HE1 -0.03 0.03 -0.18 -0.04 10.20 9.98 3mdgB1 TRP 148 HE3 -0.05 -0.02 -0.47 -0.04 7.59 7.01 3mdgB1 TRP 148 HZ2 0.02 0.06 -0.06 -0.04 7.44 7.41 3mdgB1 TRP 148 HZ3 -0.05 0.10 -0.09 -0.04 7.13 7.04 3mdgB1 TRP 148 HH2 0.02 0.02 -0.09 -0.04 7.19 7.10 3mdgB1 TRP 149 H 0.47 0.81 0.40 -0.55 7.97 9.11 3mdgB1 TRP 149 HA 0.16 0.22 1.10 -0.75 4.62 5.34 3mdgB1 TRP 149 HB2 0.01 0.16 0.11 -0.04 3.23 3.47 3mdgB1 TRP 149 HB3 0.04 -0.02 0.03 -0.04 3.23 3.25 3mdgB1 TRP 149 HD1 -0.00 0.07 -0.00 -0.04 7.22 7.24 3mdgB1 TRP 149 HE1 -0.49 0.00 -0.07 -0.04 10.20 9.60 3mdgB1 TRP 149 HE3 -0.09 0.17 -0.29 -0.04 7.59 7.34 3mdgB1 TRP 149 HZ2 -0.28 -0.00 -0.09 -0.04 7.44 7.03 3mdgB1 TRP 149 HZ3 -0.10 0.22 -0.37 -0.04 7.13 6.84 3mdgB1 TRP 149 HH2 -0.05 0.01 -0.09 -0.04 7.19 7.01 3mdgB1 ARG 150 H 0.26 0.56 0.28 -0.55 8.46 9.01 3mdgB1 ARG 150 HA 0.18 0.33 1.05 -0.75 4.34 5.15 3mdgB1 ARG 150 HB2 0.11 -0.04 -0.03 -0.04 1.90 1.90 3mdgB1 ARG 150 HB3 0.10 -0.16 0.23 -0.04 1.80 1.92 3mdgB1 ARG 150 HG2 0.07 0.02 0.04 -0.04 1.67 1.76 3mdgB1 ARG 150 HG3 0.11 0.22 -0.01 -0.04 1.67 1.94 3mdgB1 ARG 150 HD2 0.08 -0.12 -0.08 -0.04 3.22 3.05 3mdgB1 ARG 150 HD3 0.25 0.06 -0.02 -0.04 3.22 3.47 3mdgB1 PRO 151 HA 0.03 -0.00 0.46 -0.51 4.44 4.42 3mdgB1 PRO 151 HB2 0.03 0.02 -0.02 -0.04 2.28 2.26 3mdgB1 PRO 151 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 3mdgB1 PRO 151 HG2 0.20 0.01 0.04 -0.04 2.03 2.23 3mdgB1 PRO 151 HG3 0.17 0.05 0.05 -0.04 2.03 2.26 3mdgB1 PRO 151 HD2 0.19 0.13 0.21 -0.04 3.68 4.17 3mdgB1 PRO 151 HD3 0.32 0.25 0.30 -0.04 3.65 4.48 3mdgB1 ASN 152 H -0.00 0.26 -0.06 -0.55 8.53 8.19 3mdgB1 ASN 152 HA -0.28 0.23 0.83 -0.75 4.76 4.80 3mdgB1 ASN 152 HB2 -0.01 -0.03 -0.07 -0.04 2.88 2.73 3mdgB1 ASN 152 HB3 -0.02 -0.07 0.10 -0.04 2.79 2.76 3mdgB1 ASN 152 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.86 3mdgB1 ASN 152 HD22 -0.05 0.06 0.04 -0.04 7.74 7.75 3mdgB1 PHE 153 H 0.01 0.16 0.07 -0.55 8.34 8.02 3mdgB1 PHE 153 HA 0.17 0.18 0.56 -0.75 4.62 4.78 3mdgB1 PHE 153 HB2 -0.02 -0.02 0.18 -0.04 3.15 3.24 3mdgB1 PHE 153 HB3 0.16 0.00 0.21 -0.04 3.06 3.39 3mdgB1 PHE 153 HD2 0.02 -0.01 -0.02 -0.04 7.28 7.22 3mdgB1 PHE 153 HE2 -0.14 0.10 -0.07 -0.04 7.38 7.22 3mdgB1 PHE 153 HZ -0.72 0.06 0.00 -0.04 7.32 6.62 3mdgB1 GLU 154 H 0.02 0.45 -0.71 -0.55 8.60 7.81 3mdgB1 GLU 154 HA -0.61 0.14 0.76 -0.75 4.29 3.82 3mdgB1 GLU 154 HB2 -0.03 -0.02 -0.07 -0.04 2.09 1.93 3mdgB1 GLU 154 HB3 -0.10 0.03 0.05 -0.04 1.99 1.93 3mdgB1 GLU 154 HG2 -0.14 0.03 -0.05 -0.04 2.34 2.14 3mdgB1 GLU 154 HG3 -0.09 -0.06 -0.56 -0.04 2.34 1.59 3mdgB1 PRO 155 HA 0.28 0.05 0.33 -0.51 4.44 4.59 3mdgB1 PRO 155 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 3mdgB1 PRO 155 HB3 0.10 0.01 0.06 -0.04 2.02 2.15 3mdgB1 PRO 155 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 3mdgB1 PRO 155 HG3 0.10 0.00 0.07 -0.04 2.03 2.16 3mdgB1 PRO 155 HD2 -0.12 0.10 0.17 -0.04 3.68 3.79 3mdgB1 PRO 155 HD3 -0.46 0.10 0.20 -0.04 3.65 3.45 3mdgB1 PRO 156 HA -0.10 -0.02 0.40 -0.51 4.44 4.21 3mdgB1 PRO 156 HB2 0.08 -0.01 0.03 -0.04 2.28 2.34 3mdgB1 PRO 156 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 3mdgB1 PRO 156 HG2 0.04 0.01 -0.00 -0.04 2.03 2.04 3mdgB1 PRO 156 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 3mdgB1 PRO 156 HD2 -0.00 -0.04 -0.40 -0.04 3.68 3.19 3mdgB1 PRO 156 HD3 -0.01 0.08 0.06 -0.04 3.65 3.74 3mdgB1 GLN 157 H -0.22 0.13 0.28 -0.55 8.47 8.11 3mdgB1 GLN 157 HA 0.04 0.32 1.02 -0.75 4.36 4.98 3mdgB1 GLN 157 HB2 -0.02 -0.10 0.03 -0.04 2.15 2.03 3mdgB1 GLN 157 HB3 0.27 -0.05 -0.07 -0.04 2.02 2.13 3mdgB1 GLN 157 HG2 0.10 -0.04 -0.26 -0.04 2.40 2.16 3mdgB1 GLN 157 HG3 0.04 0.17 -0.42 -0.04 2.39 2.15 3mdgB1 GLN 157 HE21 -0.06 -0.07 -0.05 -0.04 6.97 6.75 3mdgB1 GLN 157 HE22 -0.03 0.17 0.01 -0.04 7.69 7.80 3mdgB1 TYR 158 H 0.31 0.68 0.45 -0.55 8.29 9.17 3mdgB1 TYR 158 HA 0.10 0.16 0.90 -0.75 4.56 4.97 3mdgB1 TYR 158 HB2 -0.42 0.14 0.15 -0.04 3.06 2.89 3mdgB1 TYR 158 HB3 -0.96 -0.02 0.11 -0.04 2.98 2.07 3mdgB1 TYR 158 HD2 -0.01 0.05 -0.00 -0.04 7.15 7.14 3mdgB1 TYR 158 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 3mdgB1 PRO 159 HA -0.77 0.36 0.74 -0.51 4.44 4.26 3mdgB1 PRO 159 HB2 -0.34 0.02 0.23 -0.04 2.28 2.14 3mdgB1 PRO 159 HB3 -1.42 0.01 0.16 -0.04 2.02 0.73 3mdgB1 PRO 159 HG2 0.07 0.02 0.01 -0.04 2.03 2.10 3mdgB1 PRO 159 HG3 -0.28 0.03 0.08 -0.04 2.03 1.83 3mdgB1 PRO 159 HD2 -0.15 0.09 0.22 -0.04 3.68 3.80 3mdgB1 PRO 159 HD3 -0.38 0.13 0.20 -0.04 3.65 3.56 3mdgB1 TYR 160 H -0.24 0.26 -0.61 -0.55 8.29 7.15 3mdgB1 TYR 160 HA -0.13 0.11 0.54 -0.75 4.56 4.33 3mdgB1 TYR 160 HB2 -0.18 0.03 -0.01 -0.04 3.06 2.85 3mdgB1 TYR 160 HB3 -0.09 0.10 -0.09 -0.04 2.98 2.86 3mdgB1 TYR 160 HD2 -0.11 0.06 -0.50 -0.04 7.15 6.56 3mdgB1 TYR 160 HE2 -0.08 -0.02 -0.05 -0.04 6.85 6.65 3mdgB1 ILE 161 H -0.55 0.14 0.07 -0.55 8.25 7.36 3mdgB1 ILE 161 HA -0.41 0.16 0.84 -0.75 4.18 4.01 3mdgB1 ILE 161 HB -0.44 -0.03 0.13 -0.04 1.89 1.50 3mdgB1 ILE 161 HG12 -2.43 0.01 -0.06 -0.04 1.49 -1.03 3mdgB1 ILE 161 HG13 -1.52 -0.08 0.03 -0.04 1.21 -0.40 3mdgB1 ILE 161 HG23 -0.31 0.04 -0.03 -0.04 0.93 0.59 3mdgB1 ILE 161 HD13 -0.60 0.01 -0.01 -0.04 0.88 0.24 3mdgB1 PRO 162 HA 0.13 0.01 0.28 -0.51 4.44 4.35 3mdgB1 PRO 162 HB2 -0.09 0.06 -0.02 -0.04 2.28 2.18 3mdgB1 PRO 162 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.94 3mdgB1 PRO 162 HG2 -0.26 0.02 0.05 -0.04 2.03 1.79 3mdgB1 PRO 162 HG3 -0.50 0.03 0.01 -0.04 2.03 1.53 3mdgB1 PRO 162 HD2 -0.08 0.05 0.16 -0.04 3.68 3.76 3mdgB1 PRO 162 HD3 -0.12 0.36 0.29 -0.04 3.65 4.14 3mdgB1 ALA 163 H -0.07 0.07 0.14 -0.55 8.40 8.00 3mdgB1 ALA 163 HA -0.23 0.05 0.46 -0.75 4.34 3.87 3mdgB1 ALA 163 HB3 -0.22 0.01 0.10 -0.04 1.41 1.25 3mdgB1 HIS 164 H -0.34 0.14 0.14 -0.55 8.41 7.81 3mdgB1 HIS 164 HA -0.04 0.00 0.27 -0.75 4.63 4.11 3mdgB1 HIS 164 HB2 -0.03 0.18 -0.06 -0.04 3.26 3.31 3mdgB1 HIS 164 HB3 -0.02 -0.02 0.12 -0.04 3.20 3.23 3mdgB1 HIS 164 HD2 -0.03 0.05 -0.21 -0.04 6.97 6.73 3mdgB1 HIS 164 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67 3mdgB1 ILE 165 H -0.05 0.46 -0.67 -0.55 8.25 7.44 3mdgB1 ILE 165 HA 0.00 0.06 0.77 -0.75 4.18 4.26 3mdgB1 ILE 165 HB -0.08 0.11 0.06 -0.04 1.89 1.93 3mdgB1 ILE 165 HG12 -0.03 0.14 -0.27 -0.04 1.49 1.29 3mdgB1 ILE 165 HG13 -0.05 -0.07 -0.02 -0.04 1.21 1.03 3mdgB1 ILE 165 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 3mdgB1 ILE 165 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.78 3mdgB1 THR 166 H 0.01 0.15 0.10 -0.55 8.28 7.99 3mdgB1 THR 166 HA -0.03 0.20 0.82 -0.75 4.39 4.63 3mdgB1 THR 166 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 3mdgB1 THR 166 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 3mdgB1 LYS 167 H 0.03 0.01 -0.03 -0.55 8.42 7.88 3mdgB1 LYS 167 HA 0.11 0.25 0.86 -0.75 4.32 4.78 3mdgB1 LYS 167 HB2 0.12 -0.05 0.16 -0.04 1.87 2.05 3mdgB1 LYS 167 HB3 0.29 0.05 0.09 -0.04 1.79 2.18 3mdgB1 LYS 167 HG2 0.08 -0.10 -0.43 -0.04 1.46 0.96 3mdgB1 LYS 167 HG3 0.12 -0.03 -0.04 -0.04 1.46 1.47 3mdgB1 LYS 167 HD2 0.11 -0.03 -0.00 -0.04 1.69 1.73 3mdgB1 LYS 167 HD3 0.12 0.08 0.07 -0.04 1.68 1.91 3mdgB1 LYS 167 HE2 0.05 0.08 -0.08 -0.04 2.99 3.00 3mdgB1 LYS 167 HE3 0.05 -0.06 -0.03 -0.04 2.99 2.91 3mdgB1 PRO 168 HA 0.03 0.05 0.47 -0.51 4.44 4.48 3mdgB1 PRO 168 HB2 0.28 0.02 -0.13 -0.04 2.28 2.41 3mdgB1 PRO 168 HB3 0.22 -0.01 -0.02 -0.04 2.02 2.17 3mdgB1 PRO 168 HG2 0.06 0.02 -0.05 -0.04 2.03 2.02 3mdgB1 PRO 168 HG3 -0.05 0.05 -0.09 -0.04 2.03 1.90 3mdgB1 PRO 168 HD2 0.09 0.12 -0.01 -0.04 3.68 3.84 3mdgB1 PRO 168 HD3 0.01 0.10 -0.62 -0.04 3.65 3.10 3mdgB1 LYS 169 H -0.06 0.49 0.31 -0.55 8.42 8.60 3mdgB1 LYS 169 HA -0.10 0.12 0.50 -0.75 4.32 4.08 3mdgB1 LYS 169 HB2 -0.33 0.14 -0.13 -0.04 1.87 1.50 3mdgB1 LYS 169 HB3 -0.68 -0.07 -0.04 -0.04 1.79 0.96 3mdgB1 LYS 169 HG2 -0.52 0.17 -0.27 -0.04 1.46 0.80 3mdgB1 LYS 169 HG3 -1.66 -0.20 -0.22 -0.04 1.46 -0.67 3mdgB1 LYS 169 HD2 -1.86 -0.06 -0.05 -0.04 1.69 -0.32 3mdgB1 LYS 169 HD3 -0.66 0.16 -0.28 -0.04 1.68 0.86 3mdgB1 LYS 169 HE2 -0.63 -0.14 0.02 -0.04 2.99 2.20 3mdgB1 LYS 169 HE3 -0.47 -0.02 0.00 -0.04 2.99 2.45 3mdgB1 GLU 170 H 0.12 0.31 0.16 -0.55 8.60 8.64 3mdgB1 GLU 170 HA 0.14 0.22 0.61 -0.75 4.29 4.50 3mdgB1 GLU 170 HB2 0.08 0.06 -0.02 -0.04 2.09 2.17 3mdgB1 GLU 170 HB3 0.08 -0.04 0.01 -0.04 1.99 2.00 3mdgB1 GLU 170 HG2 0.03 -0.05 -0.38 -0.04 2.34 1.91 3mdgB1 GLU 170 HG3 0.04 0.04 -0.12 -0.04 2.34 2.26 3mdgB1 HIS 171 H 0.11 0.74 0.28 -0.55 8.41 9.00 3mdgB1 HIS 171 HA -0.28 0.19 0.88 -0.75 4.63 4.67 3mdgB1 HIS 171 HB2 0.11 0.03 -0.03 -0.04 3.26 3.33 3mdgB1 HIS 171 HB3 0.01 -0.01 0.11 -0.04 3.20 3.28 3mdgB1 HIS 171 HD2 -1.38 0.10 -0.07 -0.04 6.97 5.58 3mdgB1 HIS 171 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.58 3mdgB1 LYS 172 H -0.22 0.92 0.34 -0.55 8.42 8.90 3mdgB1 LYS 172 HA -0.23 0.19 1.03 -0.75 4.32 4.56 3mdgB1 LYS 172 HB2 -0.07 -0.04 -0.11 -0.04 1.87 1.62 3mdgB1 LYS 172 HB3 -0.03 0.04 0.08 -0.04 1.79 1.85 3mdgB1 LYS 172 HG2 -0.08 -0.03 -0.47 -0.04 1.46 0.84 3mdgB1 LYS 172 HG3 -0.10 -0.01 -0.24 -0.04 1.46 1.07 3mdgB1 LYS 172 HD2 -0.14 -0.02 -0.17 -0.04 1.69 1.32 3mdgB1 LYS 172 HD3 -0.14 -0.00 -0.22 -0.04 1.68 1.28 3mdgB1 LYS 172 HE2 -0.08 0.01 -0.17 -0.04 2.99 2.71 3mdgB1 LYS 172 HE3 -0.06 -0.02 -0.16 -0.04 2.99 2.71 3mdgB1 LYS 173 H -0.23 0.64 0.36 -0.55 8.42 8.63 3mdgB1 LYS 173 HA -0.30 0.22 1.11 -0.75 4.32 4.59 3mdgB1 LYS 173 HB2 -0.43 -0.01 -0.02 -0.04 1.87 1.37 3mdgB1 LYS 173 HB3 -0.16 -0.06 0.15 -0.04 1.79 1.68 3mdgB1 LYS 173 HG2 -0.94 -0.03 -0.08 -0.04 1.46 0.37 3mdgB1 LYS 173 HG3 -0.38 0.14 0.15 -0.04 1.46 1.33 3mdgB1 LYS 173 HD2 -0.07 0.01 -0.04 -0.04 1.69 1.55 3mdgB1 LYS 173 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 3mdgB1 LYS 173 HE2 -0.14 -0.03 -0.03 -0.04 2.99 2.76 3mdgB1 LYS 173 HE3 -0.08 0.04 -0.03 -0.04 2.99 2.89 3mdgB1 LEU 174 H -0.23 0.59 0.30 -0.55 8.37 8.48 3mdgB1 LEU 174 HA -0.10 0.23 1.05 -0.75 4.35 4.77 3mdgB1 LEU 174 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.58 3mdgB1 LEU 174 HB3 -0.03 0.02 -0.13 -0.04 1.64 1.46 3mdgB1 LEU 174 HG -0.05 0.05 -0.15 -0.04 1.64 1.46 3mdgB1 LEU 174 HD13 -0.03 -0.00 -0.43 -0.04 0.93 0.42 3mdgB1 LEU 174 HD23 0.03 0.00 -0.22 -0.04 0.89 0.66 3mdgB1 PHE 175 H 0.08 0.68 0.40 -0.55 8.34 8.94 3mdgB1 PHE 175 HA 0.02 0.17 1.12 -0.75 4.62 5.18 3mdgB1 PHE 175 HB2 -0.05 0.00 -0.01 -0.04 3.15 3.05 3mdgB1 PHE 175 HB3 -0.02 0.05 -0.09 -0.04 3.06 2.96 3mdgB1 PHE 175 HD2 -0.03 0.08 -0.23 -0.04 7.28 7.06 3mdgB1 PHE 175 HE2 -0.03 -0.00 -0.14 -0.04 7.38 7.17 3mdgB1 PHE 175 HZ -0.02 -0.06 -0.12 -0.04 7.32 7.08 3mdgB1 LEU 176 H 0.15 0.52 0.24 -0.55 8.37 8.74 3mdgB1 LEU 176 HA 0.01 0.16 0.89 -0.75 4.35 4.65 3mdgB1 LEU 176 HB2 -0.08 0.03 0.03 -0.04 1.64 1.58 3mdgB1 LEU 176 HB3 -0.00 -0.10 0.16 -0.04 1.64 1.66 3mdgB1 LEU 176 HG -0.07 0.02 -0.34 -0.04 1.64 1.20 3mdgB1 LEU 176 HD13 -0.17 0.04 -0.05 -0.04 0.93 0.70 3mdgB1 LEU 176 HD23 -0.54 -0.01 -0.10 -0.04 0.89 0.19 3mdgB1 VAL 177 H -0.00 0.62 0.26 -0.55 8.24 8.57 3mdgB1 VAL 177 HA 0.06 0.19 0.94 -0.75 4.13 4.57 3mdgB1 VAL 177 HB -0.02 0.01 -0.02 -0.04 2.12 2.05 3mdgB1 VAL 177 HG13 0.18 -0.01 -0.21 -0.04 0.97 0.89 3mdgB1 VAL 177 HG23 -0.09 -0.01 -0.19 -0.04 0.95 0.62 3mdgB1 GLN 178 H 0.10 0.52 0.29 -0.55 8.47 8.83 3mdgB1 GLN 178 HA 0.09 0.08 0.67 -0.75 4.36 4.44 3mdgB1 GLN 178 HB2 0.10 -0.06 0.17 -0.04 2.15 2.32 3mdgB1 GLN 178 HB3 0.11 0.07 0.02 -0.04 2.02 2.18 3mdgB1 GLN 178 HG2 0.05 0.03 -0.01 -0.04 2.40 2.42 3mdgB1 GLN 178 HG3 0.05 -0.01 -0.04 -0.04 2.39 2.35 3mdgB1 GLN 178 HE21 0.06 0.01 -0.03 -0.04 6.97 6.98 3mdgB1 GLN 178 HE22 0.06 -0.12 -0.03 -0.04 7.69 7.57 3mdgB1 LEU 179 H 0.17 0.19 0.26 -0.55 8.37 8.44 3mdgB1 LEU 179 HA 0.21 0.06 0.57 -0.75 4.35 4.43 3mdgB1 LEU 179 HB2 0.27 0.03 0.12 -0.04 1.64 2.02 3mdgB1 LEU 179 HB3 0.30 0.07 0.02 -0.04 1.64 1.99 3mdgB1 LEU 179 HG 0.09 0.03 0.08 -0.04 1.64 1.79 3mdgB1 LEU 179 HD13 -0.20 0.02 -0.09 -0.04 0.93 0.62 3mdgB1 LEU 179 HD23 0.31 -0.01 -0.15 -0.04 0.89 1.00 3mdgB1 GLN 180 H 0.08 0.10 0.12 -0.55 8.47 8.22 3mdgB1 GLN 180 HA -0.03 0.09 0.60 -0.75 4.36 4.27 3mdgB1 GLN 180 HB2 -0.11 0.18 0.11 -0.04 2.15 2.29 3mdgB1 GLN 180 HB3 -0.13 -0.11 0.19 -0.04 2.02 1.92 3mdgB1 GLN 180 HG2 -0.07 0.04 0.09 -0.04 2.40 2.42 3mdgB1 GLN 180 HG3 -0.11 0.00 0.08 -0.04 2.39 2.33 3mdgB1 GLN 180 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 3mdgB1 GLN 180 HE22 -0.06 -0.06 0.10 -0.04 7.69 7.63 3mdgB1 GLU 181 H -0.34 0.09 0.15 -0.55 8.60 7.95 3mdgB1 GLU 181 HA -2.05 0.05 0.26 -0.75 4.29 1.80 3mdgB1 GLU 181 HB2 -0.50 -0.00 0.12 -0.04 2.09 1.66 3mdgB1 GLU 181 HB3 -0.32 -0.03 0.11 -0.04 1.99 1.70 3mdgB1 GLU 181 HG2 -0.32 0.05 -0.14 -0.04 2.34 1.88 3mdgB1 GLU 181 HG3 -0.28 -0.02 0.06 -0.04 2.34 2.07 3mdgB1 LYS 182 H -0.30 0.07 -0.16 -0.55 8.42 7.48 3mdgB1 LYS 182 HA -0.58 0.29 0.60 -0.75 4.32 3.88 3mdgB1 LYS 182 HB2 -0.24 -0.13 -0.01 -0.04 1.87 1.45 3mdgB1 LYS 182 HB3 -0.24 -0.03 -0.02 -0.04 1.79 1.46 3mdgB1 LYS 182 HG2 -0.22 -0.05 0.08 -0.04 1.46 1.23 3mdgB1 LYS 182 HG3 -0.37 0.38 0.31 -0.04 1.46 1.74 3mdgB1 LYS 182 HD2 -0.20 0.01 0.00 -0.04 1.69 1.47 3mdgB1 LYS 182 HD3 -0.24 -0.15 -0.31 -0.04 1.68 0.94 3mdgB1 LYS 182 HE2 -0.11 -0.05 -0.03 -0.04 2.99 2.76 3mdgB1 LYS 182 HE3 -0.14 -0.04 -0.03 -0.04 2.99 2.73 3mdgB1 ALA 183 H -0.30 0.42 0.20 -0.55 8.40 8.18 3mdgB1 ALA 183 HA -0.32 0.05 0.52 -0.75 4.34 3.83 3mdgB1 ALA 183 HB3 -0.34 0.04 -0.12 -0.04 1.41 0.95 3mdgB1 LEU 184 H -0.46 0.21 0.17 -0.55 8.37 7.74 3mdgB1 LEU 184 HA -0.42 0.28 1.07 -0.75 4.35 4.52 3mdgB1 LEU 184 HB2 -0.23 -0.05 0.02 -0.04 1.64 1.34 3mdgB1 LEU 184 HB3 -0.22 -0.05 0.10 -0.04 1.64 1.43 3mdgB1 LEU 184 HG -0.13 -0.02 -0.04 -0.04 1.64 1.41 3mdgB1 LEU 184 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.69 3mdgB1 LEU 184 HD23 -0.11 0.10 -0.21 -0.04 0.89 0.63 3mdgB1 PHE 185 H -0.29 0.71 0.37 -0.55 8.34 8.57 3mdgB1 PHE 185 HA 0.01 0.28 0.95 -0.75 4.62 5.10 3mdgB1 PHE 185 HB2 0.02 -0.06 0.03 -0.04 3.15 3.10 3mdgB1 PHE 185 HB3 0.12 0.09 -0.01 -0.04 3.06 3.23 3mdgB1 PHE 185 HD2 -0.16 0.08 -0.13 -0.04 7.28 7.03 3mdgB1 PHE 185 HE2 -0.13 -0.00 -0.15 -0.04 7.38 7.05 3mdgB1 PHE 185 HZ -0.03 -0.03 -0.14 -0.04 7.32 7.08 3mdgB1 ALA 186 H 0.21 0.72 -0.09 -0.55 8.40 8.69 3mdgB1 ALA 186 HA 0.13 0.01 0.67 -0.75 4.34 4.39 3mdgB1 ALA 186 HB3 0.07 0.03 -0.26 -0.04 1.41 1.21 3mdgB1 VAL 187 H 0.14 0.62 0.12 -0.55 8.24 8.57 3mdgB1 VAL 187 HA 0.10 0.29 0.69 -0.75 4.13 4.46 3mdgB1 VAL 187 HB 0.11 0.01 0.13 -0.04 2.12 2.33 3mdgB1 VAL 187 HG13 0.09 0.03 -0.21 -0.04 0.97 0.84 3mdgB1 VAL 187 HG23 0.17 -0.02 -0.09 -0.04 0.95 0.97 3mdgB1 PRO 188 HA 0.04 0.15 0.14 -0.51 4.44 4.26 3mdgB1 PRO 188 HB2 0.32 -0.13 0.07 -0.04 2.28 2.49 3mdgB1 PRO 188 HB3 0.04 0.04 0.16 -0.04 2.02 2.21 3mdgB1 PRO 188 HG2 0.17 -0.06 0.16 -0.04 2.03 2.26 3mdgB1 PRO 188 HG3 0.08 0.17 0.14 -0.04 2.03 2.38 3mdgB1 PRO 188 HD2 0.11 -0.06 0.22 -0.04 3.68 3.91 3mdgB1 PRO 188 HD3 0.08 0.74 0.46 -0.04 3.65 4.88 3mdgB1 LYS 189 H -0.02 0.38 -0.03 -0.55 8.42 8.19 3mdgB1 LYS 189 HA 0.01 0.10 0.36 -0.75 4.32 4.04 3mdgB1 LYS 189 HB2 -0.01 0.12 0.18 -0.04 1.87 2.12 3mdgB1 LYS 189 HB3 -0.05 -0.12 0.18 -0.04 1.79 1.75 3mdgB1 LYS 189 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 3mdgB1 LYS 189 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 3mdgB1 LYS 189 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3mdgB1 LYS 189 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.50 3mdgB1 LYS 189 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3mdgB1 LYS 189 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 3mdgB1 ASN 190 H -0.16 -0.07 -0.20 -0.55 8.53 7.55 3mdgB1 ASN 190 HA -0.11 0.08 0.43 -0.75 4.76 4.40 3mdgB1 ASN 190 HB2 -0.31 0.02 0.10 -0.04 2.88 2.65 3mdgB1 ASN 190 HB3 -0.14 -0.05 0.05 -0.04 2.79 2.61 3mdgB1 ASN 190 HD21 -0.35 0.63 -0.31 -0.04 7.03 6.96 3mdgB1 ASN 190 HD22 -0.26 -0.07 -0.10 -0.04 7.74 7.26 3mdgB1 TYR 191 H 0.02 0.60 -0.47 -0.55 8.29 7.90 3mdgB1 TYR 191 HA -0.02 0.23 1.07 -0.75 4.56 5.09 3mdgB1 TYR 191 HB2 -0.01 0.12 -0.04 -0.04 3.06 3.08 3mdgB1 TYR 191 HB3 -0.02 -0.02 -0.08 -0.04 2.98 2.82 3mdgB1 TYR 191 HD2 -0.02 0.06 -0.19 -0.04 7.15 6.96 3mdgB1 TYR 191 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 3mdgB1 LYS 192 H 0.11 0.43 0.33 -0.55 8.42 8.73 3mdgB1 LYS 192 HA 0.04 0.18 0.78 -0.75 4.32 4.58 3mdgB1 LYS 192 HB2 0.02 -0.06 0.09 -0.04 1.87 1.87 3mdgB1 LYS 192 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 3mdgB1 LYS 192 HG2 0.02 0.08 -0.02 -0.04 1.46 1.50 3mdgB1 LYS 192 HG3 0.02 -0.01 -0.15 -0.04 1.46 1.28 3mdgB1 LYS 192 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.57 3mdgB1 LYS 192 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3mdgB1 LYS 192 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3mdgB1 LYS 192 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 3mdgB1 LEU 193 H -0.02 0.18 0.11 -0.55 8.37 8.10 3mdgB1 LEU 193 HA -0.03 0.25 0.98 -0.75 4.35 4.80 3mdgB1 LEU 193 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.57 3mdgB1 LEU 193 HB3 -0.16 -0.04 0.06 -0.04 1.64 1.46 3mdgB1 LEU 193 HG -0.15 0.02 -0.20 -0.04 1.64 1.28 3mdgB1 LEU 193 HD13 -0.09 0.04 -0.19 -0.04 0.93 0.65 3mdgB1 LEU 193 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 3mdgB1 VAL 194 H -0.00 0.73 0.34 -0.55 8.24 8.76 3mdgB1 VAL 194 HA -0.05 0.18 0.85 -0.75 4.13 4.36 3mdgB1 VAL 194 HB 0.04 -0.00 -0.00 -0.04 2.12 2.11 3mdgB1 VAL 194 HG13 0.12 0.02 -0.25 -0.04 0.97 0.81 3mdgB1 VAL 194 HG23 0.11 0.02 -0.22 -0.04 0.95 0.81 3mdgB1 ALA 195 H -0.05 0.18 0.06 -0.55 8.40 8.04 3mdgB1 ALA 195 HA -0.05 0.31 0.80 -0.75 4.34 4.66 3mdgB1 ALA 195 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.25 3mdgB1 ALA 196 H -0.10 0.74 0.15 -0.55 8.40 8.63 3mdgB1 ALA 196 HA -0.16 0.16 0.78 -0.75 4.34 4.37 3mdgB1 ALA 196 HB3 -0.35 0.01 -0.00 -0.04 1.41 1.02 3mdgB1 PRO 197 HA -0.97 0.31 0.67 -0.51 4.44 3.94 3mdgB1 PRO 197 HB2 -1.77 -0.12 0.04 -0.04 2.28 0.39 3mdgB1 PRO 197 HB3 -1.14 0.10 0.06 -0.04 2.02 1.01 3mdgB1 PRO 197 HG2 -0.91 -0.09 0.05 -0.04 2.03 1.04 3mdgB1 PRO 197 HG3 -0.43 0.09 0.06 -0.04 2.03 1.70 3mdgB1 PRO 197 HD2 -0.27 0.08 0.25 -0.04 3.68 3.71 3mdgB1 PRO 197 HD3 -0.11 0.27 0.18 -0.04 3.65 3.95 3mdgB1 LEU 198 H -0.40 0.37 0.22 -0.55 8.37 8.02 3mdgB1 LEU 198 HA -0.21 0.09 0.41 -0.75 4.35 3.89 3mdgB1 LEU 198 HB2 -0.06 -0.00 0.14 -0.04 1.64 1.68 3mdgB1 LEU 198 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 3mdgB1 LEU 198 HG -0.13 0.24 0.06 -0.04 1.64 1.77 3mdgB1 LEU 198 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 3mdgB1 LEU 198 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 3mdgB1 PHE 199 H -0.37 0.11 -0.10 -0.55 8.34 7.42 3mdgB1 PHE 199 HA 0.04 0.10 0.47 -0.75 4.62 4.48 3mdgB1 PHE 199 HB2 0.02 0.06 0.04 -0.04 3.15 3.22 3mdgB1 PHE 199 HB3 -0.01 0.01 0.07 -0.04 3.06 3.09 3mdgB1 PHE 199 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.12 3mdgB1 PHE 199 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.33 3mdgB1 PHE 199 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 3mdgB1 GLU 200 H -0.56 0.11 -0.56 -0.55 8.60 7.05 3mdgB1 GLU 200 HA 0.03 0.09 0.47 -0.75 4.29 4.13 3mdgB1 GLU 200 HB2 -0.22 -0.07 0.02 -0.04 2.09 1.78 3mdgB1 GLU 200 HB3 -0.39 0.23 0.04 -0.04 1.99 1.82 3mdgB1 GLU 200 HG2 -0.15 -0.04 -0.06 -0.04 2.34 2.04 3mdgB1 GLU 200 HG3 -0.25 0.04 -0.35 -0.04 2.34 1.74 3mdgB1 LEU 201 H -0.25 0.21 -0.16 -0.55 8.37 7.62 3mdgB1 LEU 201 HA -0.41 0.07 0.50 -0.75 4.35 3.75 3mdgB1 LEU 201 HB2 -0.16 0.02 0.06 -0.04 1.64 1.52 3mdgB1 LEU 201 HB3 -0.25 -0.01 -0.08 -0.04 1.64 1.26 3mdgB1 LEU 201 HG -0.39 0.16 -0.10 -0.04 1.64 1.27 3mdgB1 LEU 201 HD13 -0.26 -0.00 -0.08 -0.04 0.93 0.54 3mdgB1 LEU 201 HD23 -0.98 -0.02 -0.20 -0.04 0.89 -0.36 3mdgB1 TYR 202 H 0.08 0.46 -0.11 -0.55 8.29 8.17 3mdgB1 TYR 202 HA -0.01 0.06 0.28 -0.75 4.56 4.14 3mdgB1 TYR 202 HB2 0.01 -0.01 0.07 -0.04 3.06 3.09 3mdgB1 TYR 202 HB3 0.04 0.05 0.07 -0.04 2.98 3.10 3mdgB1 TYR 202 HD2 0.04 0.01 -0.02 -0.04 7.15 7.14 3mdgB1 TYR 202 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.82 3mdgB1 ASP 203 H -0.46 0.14 0.19 -0.55 8.40 7.73 3mdgB1 ASP 203 HA -0.30 -0.05 0.35 -0.75 4.63 3.88 3mdgB1 ASP 203 HB2 -1.05 -0.05 0.01 -0.04 2.71 1.58 3mdgB1 ASP 203 HB3 -0.39 0.17 -0.00 -0.04 2.70 2.44 3mdgB1 ASN 204 H -0.05 0.30 -0.27 -0.55 8.53 7.96 3mdgB1 ASN 204 HA 0.00 0.13 0.86 -0.75 4.76 5.00 3mdgB1 ASN 204 HB2 0.04 0.25 -0.33 -0.04 2.88 2.79 3mdgB1 ASN 204 HB3 0.12 0.09 0.08 -0.04 2.79 3.05 3mdgB1 ASN 204 HD21 0.12 -0.12 0.02 -0.04 7.03 7.01 3mdgB1 ASN 204 HD22 0.20 0.56 0.11 -0.04 7.74 8.57 3mdgB1 ALA 205 H -0.01 0.16 -0.12 -0.55 8.40 7.88 3mdgB1 ALA 205 HA 0.02 0.16 0.48 -0.75 4.34 4.25 3mdgB1 ALA 205 HB3 0.00 0.01 -0.08 -0.04 1.41 1.31 3mdgB1 PRO 206 HA -0.01 0.09 0.48 -0.51 4.44 4.49 3mdgB1 PRO 206 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 3mdgB1 PRO 206 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3mdgB1 PRO 206 HG2 -0.00 0.09 0.04 -0.04 2.03 2.11 3mdgB1 PRO 206 HG3 -0.00 0.02 0.01 -0.04 2.03 2.02 3mdgB1 PRO 206 HD2 -0.00 0.13 -0.00 -0.04 3.68 3.76 3mdgB1 PRO 206 HD3 -0.01 0.03 0.04 -0.04 3.65 3.68 3mdgB1 GLY 207 H -0.02 0.19 -0.48 -0.55 8.43 7.57 3mdgB1 GLY 207 HA2 -0.19 0.12 0.70 -0.51 4.01 4.12 3mdgB1 GLY 207 HA3 -0.29 0.04 0.26 -0.51 4.01 3.51 3mdgB1 TYR 208 H 0.02 0.19 0.08 -0.55 8.29 8.03 3mdgB1 TYR 208 HA -0.05 0.22 0.94 -0.75 4.56 4.92 3mdgB1 TYR 208 HB2 -0.13 0.06 -0.04 -0.04 3.06 2.91 3mdgB1 TYR 208 HB3 -0.18 -0.13 0.03 -0.04 2.98 2.66 3mdgB1 TYR 208 HD2 -0.33 0.09 -0.05 -0.04 7.15 6.83 3mdgB1 TYR 208 HE2 -1.00 0.04 -0.12 -0.04 6.85 5.73 3mdgB1 GLY 209 H 0.00 0.50 0.20 -0.55 8.43 8.58 3mdgB1 GLY 209 HA2 -0.03 0.11 0.40 -0.51 4.01 3.98 3mdgB1 GLY 209 HA3 -0.06 0.12 0.71 -0.51 4.01 4.27 3mdgB1 PRO 210 HA -0.02 0.06 0.30 -0.51 4.44 4.26 3mdgB1 PRO 210 HB2 -0.33 0.07 -0.07 -0.04 2.28 1.91 3mdgB1 PRO 210 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 3mdgB1 PRO 210 HG2 -0.14 0.09 0.10 -0.04 2.03 2.04 3mdgB1 PRO 210 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 3mdgB1 PRO 210 HD2 -0.20 0.10 0.20 -0.04 3.68 3.73 3mdgB1 PRO 210 HD3 -0.08 0.16 0.25 -0.04 3.65 3.95 3mdgB1 ILE 211 H -0.44 0.14 -0.18 -0.55 8.25 7.22 3mdgB1 ILE 211 HA -0.87 0.14 0.40 -0.75 4.18 3.10 3mdgB1 ILE 211 HB -0.49 0.01 0.03 -0.04 1.89 1.40 3mdgB1 ILE 211 HG12 -2.85 0.03 -0.15 -0.04 1.49 -1.52 3mdgB1 ILE 211 HG13 -1.06 -0.06 -0.05 -0.04 1.21 0.00 3mdgB1 ILE 211 HG23 -0.58 0.01 -0.24 -0.04 0.93 0.09 3mdgB1 ILE 211 HD13 -0.51 0.01 -0.10 -0.04 0.88 0.25 3mdgB1 ILE 212 H -0.20 0.21 -0.12 -0.55 8.25 7.58 3mdgB1 ILE 212 HA -0.13 0.05 0.32 -0.75 4.18 3.67 3mdgB1 ILE 212 HB -0.05 0.23 0.03 -0.04 1.89 2.05 3mdgB1 ILE 212 HG12 -0.13 -0.02 -0.09 -0.04 1.49 1.21 3mdgB1 ILE 212 HG13 -0.16 -0.12 -0.03 -0.04 1.21 0.86 3mdgB1 ILE 212 HG23 -0.25 -0.00 -0.20 -0.04 0.93 0.45 3mdgB1 ILE 212 HD13 -0.07 0.03 -0.11 -0.04 0.88 0.69 3mdgB1 SER 213 H -0.06 0.36 -0.46 -0.55 8.46 7.76 3mdgB1 SER 213 HA -0.08 0.10 0.17 -0.75 4.49 3.93 3mdgB1 SER 213 HB2 -0.00 -0.12 -0.11 -0.04 3.95 3.68 3mdgB1 SER 213 HB3 0.04 0.07 -0.23 -0.04 3.93 3.76 3mdgB1 SER 214 H 0.02 0.32 -0.63 -0.55 8.46 7.62 3mdgB1 SER 214 HA 0.13 0.11 0.96 -0.75 4.49 4.93 3mdgB1 SER 214 HB2 0.21 -0.09 0.17 -0.04 3.95 4.20 3mdgB1 SER 214 HB3 0.19 -0.04 0.06 -0.04 3.93 4.10 3mdgB1 LEU 215 H 0.01 0.55 -0.33 -0.55 8.37 8.04 3mdgB1 LEU 215 HA 0.08 0.02 0.36 -0.75 4.35 4.05 3mdgB1 LEU 215 HB2 -0.06 0.14 0.08 -0.04 1.64 1.76 3mdgB1 LEU 215 HB3 -0.01 -0.08 -0.09 -0.04 1.64 1.42 3mdgB1 LEU 215 HG -0.05 0.15 0.08 -0.04 1.64 1.78 3mdgB1 LEU 215 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.72 3mdgB1 LEU 215 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 3mdgB1 PRO 216 HA 0.05 0.06 0.36 -0.51 4.44 4.41 3mdgB1 PRO 216 HB2 0.11 -0.02 -0.01 -0.04 2.28 2.32 3mdgB1 PRO 216 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 3mdgB1 PRO 216 HG2 0.15 0.07 -0.03 -0.04 2.03 2.17 3mdgB1 PRO 216 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 3mdgB1 PRO 216 HD2 0.08 0.18 -0.40 -0.04 3.68 3.50 3mdgB1 PRO 216 HD3 -0.02 0.17 -0.01 -0.04 3.65 3.74 3mdgB1 GLN 217 H 0.13 0.16 -0.29 -0.55 8.47 7.92 3mdgB1 GLN 217 HA 0.06 0.03 0.48 -0.75 4.36 4.17 3mdgB1 GLN 217 HB2 0.13 0.20 0.11 -0.04 2.15 2.54 3mdgB1 GLN 217 HB3 0.09 0.00 0.00 -0.04 2.02 2.07 3mdgB1 GLN 217 HG2 0.14 0.00 0.04 -0.04 2.40 2.54 3mdgB1 GLN 217 HG3 0.12 -0.02 0.04 -0.04 2.39 2.48 3mdgB1 GLN 217 HE21 0.19 -0.01 0.07 -0.04 6.97 7.18 3mdgB1 GLN 217 HE22 0.20 -0.00 0.04 -0.04 7.69 7.89 3mdgB1 LEU 218 H 0.11 0.40 -0.16 -0.55 8.37 8.17 3mdgB1 LEU 218 HA 0.08 0.06 0.45 -0.75 4.35 4.18 3mdgB1 LEU 218 HB2 0.13 0.02 0.08 -0.04 1.64 1.82 3mdgB1 LEU 218 HB3 0.13 -0.02 0.06 -0.04 1.64 1.77 3mdgB1 LEU 218 HG 0.17 0.14 -0.02 -0.04 1.64 1.89 3mdgB1 LEU 218 HD13 0.21 -0.03 -0.19 -0.04 0.93 0.88 3mdgB1 LEU 218 HD23 0.09 0.05 0.05 -0.04 0.89 1.04 3mdgB1 LEU 219 H 0.14 0.40 -0.43 -0.55 8.37 7.94 3mdgB1 LEU 219 HA 0.47 0.10 0.72 -0.75 4.35 4.89 3mdgB1 LEU 219 HB2 0.21 0.08 0.02 -0.04 1.64 1.90 3mdgB1 LEU 219 HB3 0.46 -0.08 0.03 -0.04 1.64 2.01 3mdgB1 LEU 219 HG 0.14 0.13 -0.15 -0.04 1.64 1.71 3mdgB1 LEU 219 HD13 0.05 -0.04 -0.21 -0.04 0.93 0.69 3mdgB1 LEU 219 HD23 0.17 -0.01 -0.14 -0.04 0.89 0.87 3mdgB1 SER 220 H 0.08 0.33 -0.22 -0.55 8.46 8.11 3mdgB1 SER 220 HA 0.07 0.04 0.27 -0.75 4.49 4.11 3mdgB1 SER 220 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 3mdgB1 SER 220 HB3 0.03 0.07 0.15 -0.04 3.93 4.13 3mdgB1 ARG 221 H -0.10 0.14 -0.34 -0.55 8.46 7.61 3mdgB1 ARG 221 HA -0.14 0.07 0.45 -0.75 4.34 3.96 3mdgB1 ARG 221 HB2 -0.25 0.00 0.08 -0.04 1.90 1.69 3mdgB1 ARG 221 HB3 -0.18 -0.02 0.06 -0.04 1.80 1.62 3mdgB1 ARG 221 HG2 -0.52 0.06 -0.06 -0.04 1.67 1.11 3mdgB1 ARG 221 HG3 -0.97 -0.02 -0.26 -0.04 1.67 0.37 3mdgB1 ARG 221 HD2 -0.31 -0.01 -0.02 -0.04 3.22 2.85 3mdgB1 ARG 221 HD3 -0.20 -0.02 0.02 -0.04 3.22 2.98 3mdgB1 PHE 222 H -0.15 0.36 -0.34 -0.55 8.34 7.65 3mdgB1 PHE 222 HA -0.25 0.08 0.46 -0.75 4.62 4.15 3mdgB1 PHE 222 HB2 -1.05 0.12 0.06 -0.04 3.15 2.24 3mdgB1 PHE 222 HB3 -0.84 -0.06 -0.12 -0.04 3.06 1.99 3mdgB1 PHE 222 HD2 -0.10 0.10 -0.02 -0.04 7.28 7.23 3mdgB1 PHE 222 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 3mdgB1 PHE 222 HZ 0.02 -0.04 -0.11 -0.04 7.32 7.14 3mdgB1 ASN 223 H -0.10 0.52 0.22 -0.55 8.53 8.62 3mdgB1 ASN 223 HA -0.12 0.14 0.84 -0.75 4.76 4.88 3mdgB1 ASN 223 HB2 -0.06 0.05 0.02 -0.04 2.88 2.84 3mdgB1 ASN 223 HB3 -0.05 -0.08 0.00 -0.04 2.79 2.62 3mdgB1 ASN 223 HD21 -0.01 -0.02 -0.09 -0.04 7.03 6.87 3mdgB1 ASN 223 HD22 -0.02 -0.06 -0.08 -0.04 7.74 7.54 3mdgB1 PHE 224 H -0.08 0.25 0.06 -0.55 8.34 8.02 3mdgB1 PHE 224 HA -0.14 0.20 0.56 -0.75 4.62 4.48 3mdgB1 PHE 224 HB2 -0.20 0.01 0.04 -0.04 3.15 2.96 3mdgB1 PHE 224 HB3 -0.55 -0.06 -0.16 -0.04 3.06 2.25 3mdgB1 PHE 224 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 3mdgB1 PHE 224 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.15 3mdgB1 PHE 224 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.13 3mdgB1 ILE 225 H -0.08 0.69 0.39 -0.55 8.25 8.70 3mdgB1 ILE 225 HA -0.16 0.17 0.86 -0.75 4.18 4.29 3mdgB1 ILE 225 HB -0.11 -0.11 0.13 -0.04 1.89 1.76 3mdgB1 ILE 225 HG12 -0.04 0.09 -0.17 -0.04 1.49 1.34 3mdgB1 ILE 225 HG13 -0.03 -0.03 -0.13 -0.04 1.21 0.98 3mdgB1 ILE 225 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 3mdgB1 ILE 225 HD13 -0.02 0.04 -0.18 -0.04 0.88 0.67 3mdgB1 TYR 226 H -0.11 0.23 0.04 -0.55 8.29 7.90 3mdgB1 TYR 226 HA -0.22 0.11 0.63 -0.75 4.56 4.33 3mdgB1 TYR 226 HB2 -0.19 0.03 0.17 -0.04 3.06 3.03 3mdgB1 TYR 226 HB3 -0.75 -0.08 0.01 -0.04 2.98 2.12 3mdgB1 TYR 226 HD2 -0.40 -0.03 -0.10 -0.04 7.15 6.58 3mdgB1 TYR 226 HE2 -0.03 0.00 -0.18 -0.04 6.85 6.61 3mdgB1 ASN 227 H -0.09 0.87 0.35 -0.55 8.53 9.11 3mdgB1 ASN 227 HA -0.11 0.06 0.24 -0.75 4.76 4.20 3mdgB1 ASN 227 HB2 0.07 0.26 0.53 -0.04 2.88 3.70 3mdgB1 ASN 227 HB3 0.08 -0.04 0.12 -0.04 2.79 2.91 3mdgB1 ASN 227 HD21 0.13 -0.05 0.02 -0.04 7.03 7.09 3mdgB1 ASN 227 HD22 0.12 -0.00 0.04 -0.04 7.74 7.86