============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 8 1.000 26.895 9.732 20.485 -99.200 -91.000 PHE 12 1.000 26.832 0.780 13.380 -99.200 -91.000 HIS 16 0.900 19.837 5.099 -1.064 -99.200 -91.000 HIS 21 0.900 13.212 13.324 -1.958 -99.200 -91.000 HIS 25 0.900 9.163 15.317 0.220 -99.200 -91.000 PHE 36 1.000 5.022 12.148 10.470 -99.200 -91.000 TYR 49 0.840 18.197 -3.692 0.204 -99.200 -91.000 HIS 106 0.900 2.893 -5.791 19.299 -99.200 -91.000 TYR 110 0.840 2.694 6.589 30.179 -99.200 -91.000 HIS 115 0.900 9.472 6.024 37.986 -99.200 -91.000 TYR 120 0.840 2.055 0.780 27.855 -99.200 -91.000 PHE 132 1.000 14.054 -11.183 20.926 -99.200 -91.000 TYR 143 0.840 16.674 9.168 31.005 -99.200 -91.000 HIS 147 0.900 13.595 3.482 31.504 -99.200 -91.000 PHE 164 1.000 14.998 1.638 20.192 -99.200 -91.000 PHE 177 1.000 20.313 2.513 22.756 -99.200 -91.000 HIS 181 0.900 20.470 -0.863 27.355 -99.200 -91.000 TYR 187 0.840 21.796 -0.733 12.600 -99.200 -91.000 HIS 194 0.900 19.580 22.107 19.449 -99.200 -91.000 HIS 198 0.900 8.367 23.154 26.437 -99.200 -91.000 TYR 200 0.840 8.079 18.032 21.682 -99.200 -91.000 PHE 213 1.000 -0.408 7.342 17.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dmpA1 SER 0 HA 0.09 0.02 0.15 -0.75 4.49 4.00 3dmpA1 SER 0 HB2 0.05 -0.01 0.05 -0.04 3.95 4.00 3dmpA1 SER 0 HB3 0.07 -0.07 0.17 -0.04 3.93 4.05 3dmpA1 MET 1 H 0.09 0.16 0.10 -0.55 8.47 8.27 3dmpA1 MET 1 HA 0.12 0.27 1.17 -0.75 4.52 5.32 3dmpA1 MET 1 HB2 0.25 0.05 -0.10 -0.04 2.15 2.32 3dmpA1 MET 1 HB3 0.20 0.01 -0.20 -0.04 2.03 2.00 3dmpA1 MET 1 HG2 0.10 -0.14 -0.17 -0.04 2.63 2.38 3dmpA1 MET 1 HG3 0.16 0.01 -0.02 -0.04 2.56 2.66 3dmpA1 MET 1 HE3 0.00 0.01 -0.07 -0.04 2.10 2.00 3dmpA1 LYS 2 H 0.09 0.51 0.33 -0.55 8.42 8.81 3dmpA1 LYS 2 HA 0.06 0.10 0.76 -0.75 4.32 4.48 3dmpA1 LYS 2 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 3dmpA1 LYS 2 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 3dmpA1 LYS 2 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 3dmpA1 LYS 2 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.44 3dmpA1 LYS 2 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 3dmpA1 LYS 2 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 3dmpA1 LYS 2 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 3dmpA1 LYS 2 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3dmpA1 GLN 3 H 0.02 0.19 0.20 -0.55 8.47 8.34 3dmpA1 GLN 3 HA -0.03 0.17 0.49 -0.75 4.36 4.24 3dmpA1 GLN 3 HB2 -0.03 -0.08 -0.01 -0.04 2.15 1.99 3dmpA1 GLN 3 HB3 -0.09 0.09 0.03 -0.04 2.02 2.01 3dmpA1 GLN 3 HG2 -0.18 0.21 0.19 -0.04 2.40 2.59 3dmpA1 GLN 3 HG3 0.03 -0.08 -0.32 -0.04 2.39 1.99 3dmpA1 GLN 3 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 3dmpA1 GLN 3 HE22 0.06 -0.07 -0.07 -0.04 7.69 7.58 3dmpA1 ASP 4 H 0.00 0.33 0.13 -0.55 8.40 8.31 3dmpA1 ASP 4 HA -0.02 0.14 0.91 -0.75 4.63 4.91 3dmpA1 ASP 4 HB2 0.09 0.05 0.01 -0.04 2.71 2.82 3dmpA1 ASP 4 HB3 0.19 0.03 0.14 -0.04 2.70 3.01 3dmpA1 SER 5 H -0.07 0.18 0.11 -0.55 8.46 8.14 3dmpA1 SER 5 HA -0.08 0.11 0.29 -0.75 4.49 4.06 3dmpA1 SER 5 HB2 -0.08 0.05 0.04 -0.04 3.95 3.92 3dmpA1 SER 5 HB3 -0.06 0.02 0.12 -0.04 3.93 3.97 3dmpA1 ARG 6 H -0.34 -0.03 -0.42 -0.55 8.46 7.12 3dmpA1 ARG 6 HA -0.33 0.12 0.52 -0.75 4.34 3.90 3dmpA1 ARG 6 HB2 -1.46 -0.04 -0.00 -0.04 1.90 0.35 3dmpA1 ARG 6 HB3 -1.15 0.03 0.00 -0.04 1.80 0.63 3dmpA1 ARG 6 HG2 -0.29 0.04 0.01 -0.04 1.67 1.38 3dmpA1 ARG 6 HG3 -0.29 -0.08 -0.03 -0.04 1.67 1.23 3dmpA1 ARG 6 HD2 -0.30 0.01 -0.01 -0.04 3.22 2.88 3dmpA1 ARG 6 HD3 -0.15 -0.00 -0.01 -0.04 3.22 3.02 3dmpA1 PHE 7 H -0.21 0.54 -0.20 -0.55 8.34 7.92 3dmpA1 PHE 7 HA -0.05 0.28 0.97 -0.75 4.62 5.06 3dmpA1 PHE 7 HB2 -0.09 -0.03 0.17 -0.04 3.15 3.16 3dmpA1 PHE 7 HB3 -0.06 0.01 -0.02 -0.04 3.06 2.95 3dmpA1 PHE 7 HD2 -0.04 0.07 -0.12 -0.04 7.28 7.15 3dmpA1 PHE 7 HE2 -0.02 0.00 -0.07 -0.04 7.38 7.25 3dmpA1 PHE 7 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25 3dmpA1 PRO 8 HA -0.08 0.07 0.23 -0.51 4.44 4.16 3dmpA1 PRO 8 HB2 -0.00 0.06 -0.00 -0.04 2.28 2.29 3dmpA1 PRO 8 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.03 3dmpA1 PRO 8 HG2 0.02 0.09 0.07 -0.04 2.03 2.18 3dmpA1 PRO 8 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 3dmpA1 PRO 8 HD2 0.09 0.08 0.22 -0.04 3.68 4.04 3dmpA1 PRO 8 HD3 -0.00 0.25 0.06 -0.04 3.65 3.92 3dmpA1 ASN 9 H -0.01 0.05 -0.29 -0.55 8.53 7.73 3dmpA1 ASN 9 HA -0.20 0.25 0.92 -0.75 4.76 4.98 3dmpA1 ASN 9 HB2 0.06 0.06 -0.02 -0.04 2.88 2.94 3dmpA1 ASN 9 HB3 0.11 0.01 0.01 -0.04 2.79 2.89 3dmpA1 ASN 9 HD21 0.08 -0.10 -0.05 -0.04 7.03 6.92 3dmpA1 ASN 9 HD22 0.07 0.53 0.10 -0.04 7.74 8.40 3dmpA1 LEU 10 H -0.25 0.39 -0.10 -0.55 8.37 7.85 3dmpA1 LEU 10 HA -0.16 0.32 0.99 -0.75 4.35 4.75 3dmpA1 LEU 10 HB2 -0.15 -0.04 -0.00 -0.04 1.64 1.41 3dmpA1 LEU 10 HB3 -0.03 0.02 0.13 -0.04 1.64 1.72 3dmpA1 LEU 10 HG -0.07 0.05 -0.41 -0.04 1.64 1.17 3dmpA1 LEU 10 HD13 -0.14 0.03 -0.14 -0.04 0.93 0.63 3dmpA1 LEU 10 HD23 -0.04 -0.05 -0.10 -0.04 0.89 0.66 3dmpA1 PHE 11 H -0.00 0.60 0.32 -0.55 8.34 8.70 3dmpA1 PHE 11 HA 0.01 0.26 0.91 -0.75 4.62 5.04 3dmpA1 PHE 11 HB2 -0.12 -0.04 0.04 -0.04 3.15 3.00 3dmpA1 PHE 11 HB3 0.09 -0.00 -0.04 -0.04 3.06 3.06 3dmpA1 PHE 11 HD2 -0.27 0.04 -0.16 -0.04 7.28 6.85 3dmpA1 PHE 11 HE2 -0.06 -0.00 -0.09 -0.04 7.38 7.18 3dmpA1 PHE 11 HZ -0.00 0.02 -0.04 -0.04 7.32 7.25 3dmpA1 ILE 12 H 0.14 0.62 0.19 -0.55 8.25 8.65 3dmpA1 ILE 12 HA 0.11 0.22 0.80 -0.75 4.18 4.55 3dmpA1 ILE 12 HB 0.07 -0.11 0.05 -0.04 1.89 1.86 3dmpA1 ILE 12 HG12 0.04 0.01 -0.37 -0.04 1.49 1.13 3dmpA1 ILE 12 HG13 0.04 0.09 -0.32 -0.04 1.21 0.98 3dmpA1 ILE 12 HG23 0.06 -0.02 -0.33 -0.04 0.93 0.60 3dmpA1 ILE 12 HD13 0.04 -0.04 -0.18 -0.04 0.88 0.66 3dmpA1 LEU 13 H 0.12 0.77 0.33 -0.55 8.37 9.05 3dmpA1 LEU 13 HA 0.12 0.27 0.78 -0.75 4.35 4.77 3dmpA1 LEU 13 HB2 0.09 -0.02 0.26 -0.04 1.64 1.93 3dmpA1 LEU 13 HB3 0.09 -0.04 0.11 -0.04 1.64 1.76 3dmpA1 LEU 13 HG 0.21 0.01 -0.03 -0.04 1.64 1.80 3dmpA1 LEU 13 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.91 3dmpA1 LEU 13 HD23 0.14 0.01 -0.14 -0.04 0.89 0.86 3dmpA1 ASP 14 H 0.10 0.50 0.25 -0.55 8.40 8.70 3dmpA1 ASP 14 HA 0.08 0.23 0.81 -0.75 4.63 4.99 3dmpA1 ASP 14 HB2 0.05 -0.05 0.10 -0.04 2.71 2.76 3dmpA1 ASP 14 HB3 0.06 -0.02 -0.15 -0.04 2.70 2.56 3dmpA1 HIS 15 H 0.17 0.16 -0.10 -0.55 8.41 8.09 3dmpA1 HIS 15 HA 0.03 0.18 0.58 -0.75 4.63 4.66 3dmpA1 HIS 15 HB2 0.03 0.19 0.14 -0.04 3.26 3.59 3dmpA1 HIS 15 HB3 0.02 -0.17 0.08 -0.04 3.20 3.09 3dmpA1 HIS 15 HD2 0.02 0.12 0.05 -0.04 6.97 7.12 3dmpA1 HIS 15 HE1 -0.03 0.01 0.02 -0.04 7.75 7.70 3dmpA1 PRO 16 HA 0.03 0.09 0.47 -0.51 4.44 4.52 3dmpA1 PRO 16 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.23 3dmpA1 PRO 16 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 3dmpA1 PRO 16 HG2 -0.28 0.04 0.12 -0.04 2.03 1.87 3dmpA1 PRO 16 HG3 -0.12 0.07 0.13 -0.04 2.03 2.07 3dmpA1 PRO 16 HD2 -0.95 0.09 0.28 -0.04 3.68 3.06 3dmpA1 PRO 16 HD3 -0.20 0.28 0.27 -0.04 3.65 3.96 3dmpA1 LEU 17 H 0.64 0.15 -0.25 -0.55 8.37 8.36 3dmpA1 LEU 17 HA 0.11 0.10 0.54 -0.75 4.35 4.34 3dmpA1 LEU 17 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 3dmpA1 LEU 17 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 3dmpA1 LEU 17 HG 0.09 -0.05 -0.07 -0.04 1.64 1.56 3dmpA1 LEU 17 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 3dmpA1 LEU 17 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.74 3dmpA1 ILE 18 H 0.18 0.16 -0.23 -0.55 8.25 7.80 3dmpA1 ILE 18 HA 0.03 0.04 0.57 -0.75 4.18 4.07 3dmpA1 ILE 18 HB 0.10 0.12 0.11 -0.04 1.89 2.18 3dmpA1 ILE 18 HG12 -0.00 0.01 0.05 -0.04 1.49 1.51 3dmpA1 ILE 18 HG13 -0.03 -0.11 -0.02 -0.04 1.21 1.01 3dmpA1 ILE 18 HG23 0.04 0.03 -0.01 -0.04 0.93 0.94 3dmpA1 ILE 18 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 3dmpA1 GLN 19 H 0.10 0.54 -0.11 -0.55 8.47 8.45 3dmpA1 GLN 19 HA 0.05 0.05 0.34 -0.75 4.36 4.05 3dmpA1 GLN 19 HB2 0.08 0.06 0.11 -0.04 2.15 2.36 3dmpA1 GLN 19 HB3 0.06 -0.06 -0.02 -0.04 2.02 1.96 3dmpA1 GLN 19 HG2 0.05 -0.00 0.02 -0.04 2.40 2.42 3dmpA1 GLN 19 HG3 0.06 0.11 -0.06 -0.04 2.39 2.46 3dmpA1 GLN 19 HE21 0.02 -0.09 0.01 -0.04 6.97 6.87 3dmpA1 GLN 19 HE22 0.03 0.50 -0.08 -0.04 7.69 8.11 3dmpA1 HIS 20 H 0.17 0.54 -0.19 -0.55 8.41 8.39 3dmpA1 HIS 20 HA 0.08 -0.01 0.36 -0.75 4.63 4.31 3dmpA1 HIS 20 HB2 0.04 0.08 0.14 -0.04 3.26 3.48 3dmpA1 HIS 20 HB3 0.02 0.01 0.21 -0.04 3.20 3.40 3dmpA1 HIS 20 HD2 -0.12 0.02 -0.11 -0.04 6.97 6.71 3dmpA1 HIS 20 HE1 0.11 -0.01 -0.02 -0.04 7.75 7.79 3dmpA1 LYS 21 H 0.12 0.64 -0.07 -0.55 8.42 8.56 3dmpA1 LYS 21 HA -0.05 -0.04 0.39 -0.75 4.32 3.86 3dmpA1 LYS 21 HB2 0.01 0.18 0.19 -0.04 1.87 2.21 3dmpA1 LYS 21 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 3dmpA1 LYS 21 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 3dmpA1 LYS 21 HG3 0.06 0.03 0.09 -0.04 1.46 1.60 3dmpA1 LYS 21 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.59 3dmpA1 LYS 21 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.50 3dmpA1 LYS 21 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3dmpA1 LYS 21 HE3 -0.05 0.01 -0.08 -0.04 2.99 2.82 3dmpA1 LEU 22 H 0.02 0.61 -0.27 -0.55 8.37 8.18 3dmpA1 LEU 22 HA -0.04 -0.02 0.51 -0.75 4.35 4.05 3dmpA1 LEU 22 HB2 0.00 0.09 0.09 -0.04 1.64 1.78 3dmpA1 LEU 22 HB3 0.01 0.17 0.12 -0.04 1.64 1.91 3dmpA1 LEU 22 HG -0.00 -0.04 -0.18 -0.04 1.64 1.38 3dmpA1 LEU 22 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 3dmpA1 LEU 22 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.70 3dmpA1 THR 23 H 0.00 0.59 -0.10 -0.55 8.28 8.23 3dmpA1 THR 23 HA -0.02 -0.02 0.39 -0.75 4.39 3.98 3dmpA1 THR 23 HB -0.05 0.24 0.22 -0.04 4.32 4.69 3dmpA1 THR 23 HG23 -0.13 -0.03 -0.10 -0.04 1.22 0.92 3dmpA1 HIS 24 H 0.11 0.38 -0.16 -0.55 8.41 8.18 3dmpA1 HIS 24 HA -0.06 -0.01 0.45 -0.75 4.63 4.25 3dmpA1 HIS 24 HB2 -0.10 0.12 0.11 -0.04 3.26 3.35 3dmpA1 HIS 24 HB3 -0.05 -0.05 0.02 -0.04 3.20 3.08 3dmpA1 HIS 24 HD2 -0.49 0.26 0.02 -0.04 6.97 6.71 3dmpA1 HIS 24 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 3dmpA1 MET 25 H -0.00 0.33 -0.30 -0.55 8.47 7.95 3dmpA1 MET 25 HA 0.05 0.04 0.57 -0.75 4.52 4.42 3dmpA1 MET 25 HB2 -0.10 0.14 0.18 -0.04 2.15 2.33 3dmpA1 MET 25 HB3 -0.17 -0.09 -0.07 -0.04 2.03 1.66 3dmpA1 MET 25 HG2 -0.62 -0.02 0.02 -0.04 2.63 1.98 3dmpA1 MET 25 HG3 -0.21 0.09 -0.01 -0.04 2.56 2.39 3dmpA1 MET 25 HE3 -0.13 0.01 -0.12 -0.04 2.10 1.82 3dmpA1 ARG 26 H 0.01 0.60 0.02 -0.55 8.46 8.54 3dmpA1 ARG 26 HA 0.05 -0.01 0.46 -0.75 4.34 4.09 3dmpA1 ARG 26 HB2 -0.02 0.10 0.18 -0.04 1.90 2.12 3dmpA1 ARG 26 HB3 -0.01 -0.08 0.02 -0.04 1.80 1.70 3dmpA1 ARG 26 HG2 0.01 0.01 -0.04 -0.04 1.67 1.62 3dmpA1 ARG 26 HG3 -0.00 0.16 -0.10 -0.04 1.67 1.69 3dmpA1 ARG 26 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3dmpA1 ARG 26 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 3dmpA1 ASP 27 H -0.01 0.40 -0.37 -0.55 8.40 7.87 3dmpA1 ASP 27 HA -0.03 -0.11 0.30 -0.75 4.63 4.04 3dmpA1 ASP 27 HB2 -0.11 0.08 0.11 -0.04 2.71 2.76 3dmpA1 ASP 27 HB3 -0.04 0.18 0.16 -0.04 2.70 2.96 3dmpA1 LYS 28 H -0.02 0.07 0.22 -0.55 8.42 8.13 3dmpA1 LYS 28 HA -0.03 0.23 0.45 -0.75 4.32 4.21 3dmpA1 LYS 28 HB2 -0.05 -0.02 0.15 -0.04 1.87 1.91 3dmpA1 LYS 28 HB3 -0.04 0.06 0.16 -0.04 1.79 1.94 3dmpA1 LYS 28 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.42 3dmpA1 LYS 28 HG3 -0.03 0.01 -0.16 -0.04 1.46 1.24 3dmpA1 LYS 28 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.62 3dmpA1 LYS 28 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 3dmpA1 LYS 28 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3dmpA1 LYS 28 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 3dmpA1 ASP 29 H -0.02 -0.00 -0.30 -0.55 8.40 7.53 3dmpA1 ASP 29 HA -0.02 0.17 0.71 -0.75 4.63 4.75 3dmpA1 ASP 29 HB2 -0.02 -0.00 -0.02 -0.04 2.71 2.63 3dmpA1 ASP 29 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.73 3dmpA1 THR 30 H 0.02 0.43 -0.27 -0.55 8.28 7.91 3dmpA1 THR 30 HA 0.05 -0.10 0.57 -0.75 4.39 4.15 3dmpA1 THR 30 HB 0.13 0.22 0.19 -0.04 4.32 4.82 3dmpA1 THR 30 HG23 0.12 -0.02 -0.14 -0.04 1.22 1.15 3dmpA1 SER 31 H 0.04 0.05 0.22 -0.55 8.46 8.22 3dmpA1 SER 31 HA 0.01 0.15 0.39 -0.75 4.49 4.29 3dmpA1 SER 31 HB2 0.02 -0.09 0.17 -0.04 3.95 4.01 3dmpA1 SER 31 HB3 0.02 0.13 0.18 -0.04 3.93 4.21 3dmpA1 THR 32 H 0.01 0.14 0.19 -0.55 8.28 8.07 3dmpA1 THR 32 HA 0.03 0.22 0.50 -0.75 4.39 4.39 3dmpA1 THR 32 HB 0.02 -0.07 0.08 -0.04 4.32 4.31 3dmpA1 THR 32 HG23 -0.00 0.10 0.01 -0.04 1.22 1.29 3dmpA1 ARG 33 H 0.04 0.06 -0.06 -0.55 8.46 7.95 3dmpA1 ARG 33 HA 0.04 0.10 0.44 -0.75 4.34 4.17 3dmpA1 ARG 33 HB2 0.03 0.05 0.10 -0.04 1.90 2.04 3dmpA1 ARG 33 HB3 0.03 -0.08 0.10 -0.04 1.80 1.81 3dmpA1 ARG 33 HG2 0.03 0.03 -0.37 -0.04 1.67 1.32 3dmpA1 ARG 33 HG3 0.02 0.03 -0.03 -0.04 1.67 1.65 3dmpA1 ARG 33 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 3dmpA1 ARG 33 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 3dmpA1 THR 34 H 0.06 0.05 -0.31 -0.55 8.28 7.53 3dmpA1 THR 34 HA 0.03 0.02 0.32 -0.75 4.39 4.01 3dmpA1 THR 34 HB 0.07 0.10 0.03 -0.04 4.32 4.47 3dmpA1 THR 34 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 3dmpA1 PHE 35 H 0.19 0.63 -0.14 -0.55 8.34 8.47 3dmpA1 PHE 35 HA -0.01 0.02 0.34 -0.75 4.62 4.22 3dmpA1 PHE 35 HB2 -0.02 0.20 0.04 -0.04 3.15 3.33 3dmpA1 PHE 35 HB3 -0.03 0.06 0.09 -0.04 3.06 3.14 3dmpA1 PHE 35 HD2 -0.05 0.10 -0.15 -0.04 7.28 7.14 3dmpA1 PHE 35 HE2 -0.07 0.06 -0.06 -0.04 7.38 7.27 3dmpA1 PHE 35 HZ -0.05 -0.13 -0.09 -0.04 7.32 7.01 3dmpA1 ARG 36 H 0.16 0.58 -0.16 -0.55 8.46 8.49 3dmpA1 ARG 36 HA 0.06 -0.04 0.46 -0.75 4.34 4.08 3dmpA1 ARG 36 HB2 0.06 0.16 0.19 -0.04 1.90 2.27 3dmpA1 ARG 36 HB3 0.05 -0.08 0.04 -0.04 1.80 1.78 3dmpA1 ARG 36 HG2 0.10 -0.10 0.12 -0.04 1.67 1.75 3dmpA1 ARG 36 HG3 0.10 0.26 0.14 -0.04 1.67 2.13 3dmpA1 ARG 36 HD2 0.07 -0.05 0.03 -0.04 3.22 3.24 3dmpA1 ARG 36 HD3 0.10 -0.08 0.05 -0.04 3.22 3.25 3dmpA1 GLU 37 H 0.02 0.43 -0.06 -0.55 8.60 8.44 3dmpA1 GLU 37 HA -0.01 0.02 0.45 -0.75 4.29 4.00 3dmpA1 GLU 37 HB2 0.00 0.08 0.17 -0.04 2.09 2.30 3dmpA1 GLU 37 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 3dmpA1 GLU 37 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 3dmpA1 GLU 37 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 3dmpA1 LEU 38 H -0.07 0.70 -0.05 -0.55 8.37 8.40 3dmpA1 LEU 38 HA -0.08 -0.06 0.45 -0.75 4.35 3.92 3dmpA1 LEU 38 HB2 -0.14 0.22 0.10 -0.04 1.64 1.79 3dmpA1 LEU 38 HB3 -0.19 0.00 -0.07 -0.04 1.64 1.34 3dmpA1 LEU 38 HG -0.07 0.11 0.05 -0.04 1.64 1.69 3dmpA1 LEU 38 HD13 -0.06 -0.04 0.01 -0.04 0.93 0.80 3dmpA1 LEU 38 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 3dmpA1 LEU 39 H -0.18 0.47 -0.28 -0.55 8.37 7.83 3dmpA1 LEU 39 HA -0.16 -0.02 0.48 -0.75 4.35 3.90 3dmpA1 LEU 39 HB2 -0.17 0.17 0.18 -0.04 1.64 1.78 3dmpA1 LEU 39 HB3 -0.06 0.05 0.04 -0.04 1.64 1.63 3dmpA1 LEU 39 HG -0.11 -0.01 0.02 -0.04 1.64 1.50 3dmpA1 LEU 39 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 3dmpA1 LEU 39 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.73 3dmpA1 ARG 40 H -0.05 0.47 -0.05 -0.55 8.46 8.28 3dmpA1 ARG 40 HA -0.03 0.06 0.44 -0.75 4.34 4.06 3dmpA1 ARG 40 HB2 -0.01 0.07 0.20 -0.04 1.90 2.11 3dmpA1 ARG 40 HB3 -0.02 0.11 0.20 -0.04 1.80 2.04 3dmpA1 ARG 40 HG2 -0.01 -0.01 -0.10 -0.04 1.67 1.51 3dmpA1 ARG 40 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.60 3dmpA1 ARG 40 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 3dmpA1 ARG 40 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 3dmpA1 GLU 41 H -0.05 0.67 -0.00 -0.55 8.60 8.67 3dmpA1 GLU 41 HA -0.04 0.03 0.33 -0.75 4.29 3.85 3dmpA1 GLU 41 HB2 -0.05 0.03 0.13 -0.04 2.09 2.15 3dmpA1 GLU 41 HB3 -0.05 -0.04 -0.06 -0.04 1.99 1.80 3dmpA1 GLU 41 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.23 3dmpA1 GLU 41 HG3 -0.04 0.13 0.01 -0.04 2.34 2.40 3dmpA1 ILE 42 H -0.06 0.59 -0.12 -0.55 8.25 8.11 3dmpA1 ILE 42 HA -0.04 -0.02 0.35 -0.75 4.18 3.72 3dmpA1 ILE 42 HB -0.06 0.09 0.13 -0.04 1.89 2.01 3dmpA1 ILE 42 HG12 -0.04 -0.10 0.04 -0.04 1.49 1.35 3dmpA1 ILE 42 HG13 -0.08 0.39 0.09 -0.04 1.21 1.57 3dmpA1 ILE 42 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3dmpA1 ILE 42 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 3dmpA1 THR 43 H -0.04 0.48 -0.22 -0.55 8.28 7.95 3dmpA1 THR 43 HA -0.03 0.02 0.42 -0.75 4.39 4.04 3dmpA1 THR 43 HB -0.03 -0.03 -0.00 -0.04 4.32 4.21 3dmpA1 THR 43 HG23 -0.03 0.12 0.01 -0.04 1.22 1.27 3dmpA1 LEU 44 H -0.04 0.49 -0.17 -0.55 8.37 8.10 3dmpA1 LEU 44 HA -0.02 0.05 0.28 -0.75 4.35 3.90 3dmpA1 LEU 44 HB2 -0.03 0.01 0.12 -0.04 1.64 1.70 3dmpA1 LEU 44 HB3 -0.04 0.23 0.20 -0.04 1.64 2.00 3dmpA1 LEU 44 HG -0.04 -0.05 -0.02 -0.04 1.64 1.48 3dmpA1 LEU 44 HD13 -0.05 -0.02 -0.23 -0.04 0.93 0.59 3dmpA1 LEU 44 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 3dmpA1 LEU 45 H -0.05 0.49 -0.14 -0.55 8.37 8.13 3dmpA1 LEU 45 HA -0.06 0.02 0.41 -0.75 4.35 3.97 3dmpA1 LEU 45 HB2 -0.06 0.12 0.14 -0.04 1.64 1.80 3dmpA1 LEU 45 HB3 -0.12 -0.09 0.01 -0.04 1.64 1.40 3dmpA1 LEU 45 HG -0.08 0.24 0.03 -0.04 1.64 1.79 3dmpA1 LEU 45 HD13 -0.10 -0.04 -0.11 -0.04 0.93 0.64 3dmpA1 LEU 45 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.61 3dmpA1 MET 46 H -0.02 0.75 0.02 -0.55 8.47 8.67 3dmpA1 MET 46 HA -0.01 -0.03 0.43 -0.75 4.52 4.16 3dmpA1 MET 46 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 3dmpA1 MET 46 HB3 -0.02 -0.02 -0.06 -0.04 2.03 1.89 3dmpA1 MET 46 HG2 0.03 -0.03 0.00 -0.04 2.63 2.60 3dmpA1 MET 46 HG3 0.00 0.09 0.01 -0.04 2.56 2.62 3dmpA1 MET 46 HE3 -0.01 -0.03 -0.29 -0.04 2.10 1.73 3dmpA1 GLY 47 H -0.03 0.79 -0.21 -0.55 8.43 8.43 3dmpA1 GLY 47 HA2 -0.10 -0.02 0.31 -0.51 4.01 3.68 3dmpA1 GLY 47 HA3 -0.04 0.07 0.25 -0.51 4.01 3.78 3dmpA1 TYR 48 H 0.09 0.47 -0.21 -0.55 8.29 8.08 3dmpA1 TYR 48 HA -0.07 0.03 0.34 -0.75 4.56 4.10 3dmpA1 TYR 48 HB2 -0.07 0.02 0.09 -0.04 3.06 3.06 3dmpA1 TYR 48 HB3 -0.08 0.13 0.16 -0.04 2.98 3.15 3dmpA1 TYR 48 HD2 -0.06 0.03 -0.14 -0.04 7.15 6.94 3dmpA1 TYR 48 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 3dmpA1 GLU 49 H 0.05 0.44 -0.15 -0.55 8.60 8.39 3dmpA1 GLU 49 HA -0.03 0.01 0.49 -0.75 4.29 4.01 3dmpA1 GLU 49 HB2 -0.04 0.17 0.11 -0.04 2.09 2.30 3dmpA1 GLU 49 HB3 -0.01 -0.05 -0.04 -0.04 1.99 1.85 3dmpA1 GLU 49 HG2 0.09 0.06 0.06 -0.04 2.34 2.51 3dmpA1 GLU 49 HG3 0.06 -0.06 0.02 -0.04 2.34 2.32 3dmpA1 ILE 50 H -0.18 0.45 -0.26 -0.55 8.25 7.71 3dmpA1 ILE 50 HA -0.28 0.05 0.40 -0.75 4.18 3.60 3dmpA1 ILE 50 HB -0.92 -0.07 -0.01 -0.04 1.89 0.85 3dmpA1 ILE 50 HG12 -0.27 0.04 -0.07 -0.04 1.49 1.14 3dmpA1 ILE 50 HG13 -0.51 -0.03 0.04 -0.04 1.21 0.67 3dmpA1 ILE 50 HG23 -0.30 0.18 0.00 -0.04 0.93 0.77 3dmpA1 ILE 50 HD13 -0.42 -0.01 -0.11 -0.04 0.88 0.30 3dmpA1 THR 51 H -0.21 0.31 -0.63 -0.55 8.28 7.20 3dmpA1 THR 51 HA -0.14 0.18 0.84 -0.75 4.39 4.52 3dmpA1 THR 51 HB -0.14 -0.08 0.11 -0.04 4.32 4.17 3dmpA1 THR 51 HG23 -0.11 -0.01 -0.15 -0.04 1.22 0.91 3dmpA1 ARG 52 H -0.18 0.31 -0.27 -0.55 8.46 7.76 3dmpA1 ARG 52 HA -0.22 0.06 0.40 -0.75 4.34 3.82 3dmpA1 ARG 52 HB2 -0.10 0.01 0.04 -0.04 1.90 1.81 3dmpA1 ARG 52 HB3 -0.09 -0.06 0.01 -0.04 1.80 1.62 3dmpA1 ARG 52 HG2 -0.23 -0.03 0.09 -0.04 1.67 1.46 3dmpA1 ARG 52 HG3 -0.17 0.31 0.19 -0.04 1.67 1.96 3dmpA1 ARG 52 HD2 -0.04 0.01 0.06 -0.04 3.22 3.21 3dmpA1 ARG 52 HD3 -0.04 -0.07 0.03 -0.04 3.22 3.10 3dmpA1 ASN 53 H -0.10 0.12 -0.45 -0.55 8.53 7.55 3dmpA1 ASN 53 HA -0.06 0.19 0.64 -0.75 4.76 4.78 3dmpA1 ASN 53 HB2 -0.06 0.04 -0.01 -0.04 2.88 2.81 3dmpA1 ASN 53 HB3 -0.04 -0.02 0.11 -0.04 2.79 2.80 3dmpA1 ASN 53 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 3dmpA1 ASN 53 HD22 -0.05 0.05 -0.05 -0.04 7.74 7.65 3dmpA1 LEU 54 H -0.09 0.39 -0.41 -0.55 8.37 7.71 3dmpA1 LEU 54 HA -0.05 0.06 0.45 -0.75 4.35 4.05 3dmpA1 LEU 54 HB2 -0.08 0.07 0.06 -0.04 1.64 1.66 3dmpA1 LEU 54 HB3 -0.06 0.02 -0.08 -0.04 1.64 1.48 3dmpA1 LEU 54 HG -0.09 0.02 0.05 -0.04 1.64 1.57 3dmpA1 LEU 54 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 3dmpA1 LEU 54 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 3dmpA1 PRO 55 HA -0.03 0.02 0.46 -0.51 4.44 4.38 3dmpA1 PRO 55 HB2 -0.03 -0.07 0.02 -0.04 2.28 2.16 3dmpA1 PRO 55 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 3dmpA1 PRO 55 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 3dmpA1 PRO 55 HG3 -0.02 0.06 0.11 -0.04 2.03 2.13 3dmpA1 PRO 55 HD2 -0.04 0.04 0.21 -0.04 3.68 3.85 3dmpA1 PRO 55 HD3 -0.04 0.25 0.26 -0.04 3.65 4.09 3dmpA1 ILE 56 H -0.02 0.14 0.19 -0.55 8.25 8.01 3dmpA1 ILE 56 HA -0.02 0.28 1.06 -0.75 4.18 4.74 3dmpA1 ILE 56 HB -0.02 0.02 0.08 -0.04 1.89 1.92 3dmpA1 ILE 56 HG12 -0.02 0.04 0.02 -0.04 1.49 1.49 3dmpA1 ILE 56 HG13 -0.02 -0.08 0.19 -0.04 1.21 1.26 3dmpA1 ILE 56 HG23 -0.03 0.04 -0.19 -0.04 0.93 0.71 3dmpA1 ILE 56 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 3dmpA1 THR 57 H -0.02 0.30 0.13 -0.55 8.28 8.15 3dmpA1 THR 57 HA -0.01 0.19 0.80 -0.75 4.39 4.61 3dmpA1 THR 57 HB -0.01 -0.10 0.12 -0.04 4.32 4.29 3dmpA1 THR 57 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 3dmpA1 THR 58 H -0.01 0.17 0.08 -0.55 8.28 7.97 3dmpA1 THR 58 HA -0.01 0.37 1.00 -0.75 4.39 4.99 3dmpA1 THR 58 HB -0.01 -0.00 -0.36 -0.04 4.32 3.91 3dmpA1 THR 58 HG23 -0.01 -0.00 -0.41 -0.04 1.22 0.76 3dmpA1 LYS 59 H -0.01 0.41 0.17 -0.55 8.42 8.43 3dmpA1 LYS 59 HA -0.01 0.10 0.86 -0.75 4.32 4.52 3dmpA1 LYS 59 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 3dmpA1 LYS 59 HB3 -0.01 0.15 0.03 -0.04 1.79 1.92 3dmpA1 LYS 59 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 3dmpA1 LYS 59 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 3dmpA1 LYS 59 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3dmpA1 LYS 59 HD3 -0.01 0.03 0.05 -0.04 1.68 1.70 3dmpA1 LYS 59 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 3dmpA1 LYS 59 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 3dmpA1 ARG 60 H -0.01 0.11 0.16 -0.55 8.46 8.17 3dmpA1 ARG 60 HA -0.00 0.29 0.90 -0.75 4.34 4.77 3dmpA1 ARG 60 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.98 3dmpA1 ARG 60 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.71 3dmpA1 ARG 60 HG2 -0.00 -0.00 -0.02 -0.04 1.67 1.60 3dmpA1 ARG 60 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 3dmpA1 ARG 60 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.08 3dmpA1 ARG 60 HD3 -0.00 0.16 -0.05 -0.04 3.22 3.29 3dmpA1 VAL 61 H -0.00 0.55 0.34 -0.55 8.24 8.58 3dmpA1 VAL 61 HA -0.00 0.11 0.68 -0.75 4.13 4.16 3dmpA1 VAL 61 HB -0.00 -0.02 -0.06 -0.04 2.12 2.00 3dmpA1 VAL 61 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.63 3dmpA1 VAL 61 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 3dmpA1 GLU 62 H -0.00 0.19 0.12 -0.55 8.60 8.36 3dmpA1 GLU 62 HA -0.00 0.22 1.35 -0.75 4.29 5.11 3dmpA1 GLU 62 HB2 -0.00 0.17 -0.08 -0.04 2.09 2.14 3dmpA1 GLU 62 HB3 -0.00 -0.08 0.02 -0.04 1.99 1.88 3dmpA1 GLU 62 HG2 -0.00 -0.07 0.12 -0.04 2.34 2.34 3dmpA1 GLU 62 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 3dmpA1 THR 63 H -0.00 0.51 0.28 -0.55 8.28 8.52 3dmpA1 THR 63 HA -0.00 0.16 0.66 -0.75 4.39 4.45 3dmpA1 THR 63 HB -0.00 0.06 0.17 -0.04 4.32 4.51 3dmpA1 THR 63 HG23 -0.00 0.05 0.02 -0.04 1.22 1.24 3dmpA1 PRO 64 HA -0.00 0.11 0.51 -0.51 4.44 4.55 3dmpA1 PRO 64 HB2 -0.00 0.00 -0.01 -0.04 2.28 2.23 3dmpA1 PRO 64 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 3dmpA1 PRO 64 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 3dmpA1 PRO 64 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 3dmpA1 PRO 64 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 3dmpA1 PRO 64 HD3 -0.00 0.17 0.18 -0.04 3.65 3.95 3dmpA1 LEU 65 H -0.00 -0.10 -0.56 -0.55 8.37 7.15 3dmpA1 LEU 65 HA -0.00 0.25 0.92 -0.75 4.35 4.76 3dmpA1 LEU 65 HB2 -0.00 -0.04 0.04 -0.04 1.64 1.60 3dmpA1 LEU 65 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 3dmpA1 LEU 65 HG -0.00 0.06 -0.27 -0.04 1.64 1.38 3dmpA1 LEU 65 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 3dmpA1 LEU 65 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 3dmpA1 VAL 66 H -0.00 0.09 0.11 -0.55 8.24 7.89 3dmpA1 VAL 66 HA -0.00 0.16 0.79 -0.75 4.13 4.32 3dmpA1 VAL 66 HB -0.00 0.03 -0.41 -0.04 2.12 1.70 3dmpA1 VAL 66 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 3dmpA1 VAL 66 HG23 -0.00 0.04 0.09 -0.04 0.95 1.04 3dmpA1 GLU 67 H -0.00 0.16 0.20 -0.55 8.60 8.41 3dmpA1 GLU 67 HA -0.00 0.21 1.04 -0.75 4.29 4.78 3dmpA1 GLU 67 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 3dmpA1 GLU 67 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 3dmpA1 GLU 67 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 3dmpA1 GLU 67 HG3 -0.00 -0.02 -0.14 -0.04 2.34 2.14 3dmpA1 ILE 68 H -0.00 0.66 0.40 -0.55 8.25 8.75 3dmpA1 ILE 68 HA -0.00 0.15 0.86 -0.75 4.18 4.44 3dmpA1 ILE 68 HB -0.00 0.02 -0.04 -0.04 1.89 1.83 3dmpA1 ILE 68 HG12 -0.00 -0.01 -0.05 -0.04 1.49 1.38 3dmpA1 ILE 68 HG13 -0.00 -0.01 -0.08 -0.04 1.21 1.07 3dmpA1 ILE 68 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.62 3dmpA1 ILE 68 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 3dmpA1 ASP 69 H -0.00 0.17 0.11 -0.55 8.40 8.12 3dmpA1 ASP 69 HA -0.00 0.26 0.89 -0.75 4.63 5.02 3dmpA1 ASP 69 HB2 -0.00 -0.04 0.17 -0.04 2.71 2.79 3dmpA1 ASP 69 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 3dmpA1 ALA 70 H -0.01 0.61 0.16 -0.55 8.40 8.61 3dmpA1 ALA 70 HA -0.01 0.19 0.73 -0.75 4.34 4.51 3dmpA1 ALA 70 HB3 -0.01 -0.00 -0.06 -0.04 1.41 1.30 3dmpA1 PRO 71 HA -0.01 0.28 0.48 -0.51 4.44 4.68 3dmpA1 PRO 71 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 3dmpA1 PRO 71 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 3dmpA1 PRO 71 HG2 -0.01 0.01 0.14 -0.04 2.03 2.13 3dmpA1 PRO 71 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 3dmpA1 PRO 71 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 3dmpA1 PRO 71 HD3 -0.01 0.16 0.23 -0.04 3.65 3.98 3dmpA1 VAL 72 H -0.01 0.77 0.44 -0.55 8.24 8.88 3dmpA1 VAL 72 HA -0.01 0.17 0.68 -0.75 4.13 4.21 3dmpA1 VAL 72 HB -0.02 -0.04 0.19 -0.04 2.12 2.21 3dmpA1 VAL 72 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 3dmpA1 VAL 72 HG23 -0.01 -0.03 -0.20 -0.04 0.95 0.67 3dmpA1 ILE 73 H -0.02 0.15 0.20 -0.55 8.25 8.03 3dmpA1 ILE 73 HA -0.03 0.31 0.86 -0.75 4.18 4.56 3dmpA1 ILE 73 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 3dmpA1 ILE 73 HG12 -0.04 0.17 -0.08 -0.04 1.49 1.50 3dmpA1 ILE 73 HG13 -0.03 -0.04 -0.29 -0.04 1.21 0.81 3dmpA1 ILE 73 HG23 -0.04 -0.03 -0.28 -0.04 0.93 0.54 3dmpA1 ILE 73 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73 3dmpA1 ALA 74 H -0.03 0.32 0.07 -0.55 8.40 8.20 3dmpA1 ALA 74 HA -0.03 0.10 0.84 -0.75 4.34 4.51 3dmpA1 ALA 74 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 3dmpA1 GLY 75 H -0.03 0.30 -0.20 -0.55 8.43 7.95 3dmpA1 GLY 75 HA2 -0.05 0.13 0.28 -0.51 4.01 3.86 3dmpA1 GLY 75 HA3 -0.04 0.02 0.16 -0.51 4.01 3.64 3dmpA1 LYS 76 H -0.04 0.02 -0.13 -0.55 8.42 7.72 3dmpA1 LYS 76 HA -0.05 0.23 0.46 -0.75 4.32 4.22 3dmpA1 LYS 76 HB2 -0.03 -0.06 0.02 -0.04 1.87 1.76 3dmpA1 LYS 76 HB3 -0.03 0.03 0.03 -0.04 1.79 1.77 3dmpA1 LYS 76 HG2 -0.03 0.18 0.08 -0.04 1.46 1.65 3dmpA1 LYS 76 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.38 3dmpA1 LYS 76 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 3dmpA1 LYS 76 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 3dmpA1 LYS 76 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.93 3dmpA1 LYS 76 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3dmpA1 LYS 77 H -0.05 0.17 -0.54 -0.55 8.42 7.44 3dmpA1 LYS 77 HA -0.08 0.13 0.42 -0.75 4.32 4.03 3dmpA1 LYS 77 HB2 -0.06 0.07 0.13 -0.04 1.87 1.97 3dmpA1 LYS 77 HB3 -0.06 0.12 0.25 -0.04 1.79 2.06 3dmpA1 LYS 77 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.32 3dmpA1 LYS 77 HG3 -0.04 -0.10 0.00 -0.04 1.46 1.28 3dmpA1 LYS 77 HD2 -0.03 -0.10 0.04 -0.04 1.69 1.57 3dmpA1 LYS 77 HD3 -0.03 0.04 0.07 -0.04 1.68 1.71 3dmpA1 LYS 77 HE2 -0.03 0.16 0.05 -0.04 2.99 3.12 3dmpA1 LYS 77 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.86 3dmpA1 LEU 78 H -0.10 0.31 -0.78 -0.55 8.37 7.25 3dmpA1 LEU 78 HA -0.17 0.21 1.01 -0.75 4.35 4.64 3dmpA1 LEU 78 HB2 -0.08 0.16 0.04 -0.04 1.64 1.71 3dmpA1 LEU 78 HB3 -0.09 -0.05 -0.13 -0.04 1.64 1.32 3dmpA1 LEU 78 HG -0.09 0.02 -0.05 -0.04 1.64 1.48 3dmpA1 LEU 78 HD13 -0.08 0.05 -0.17 -0.04 0.93 0.69 3dmpA1 LEU 78 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 3dmpA1 ALA 79 H -0.28 0.76 0.33 -0.55 8.40 8.66 3dmpA1 ALA 79 HA -0.13 0.35 1.02 -0.75 4.34 4.83 3dmpA1 ALA 79 HB3 -0.37 -0.02 -0.08 -0.04 1.41 0.91 3dmpA1 ILE 80 H -0.07 0.65 0.23 -0.55 8.25 8.51 3dmpA1 ILE 80 HA -0.05 0.17 0.87 -0.75 4.18 4.42 3dmpA1 ILE 80 HB -0.06 0.03 0.13 -0.04 1.89 1.94 3dmpA1 ILE 80 HG12 -0.06 0.09 -0.11 -0.04 1.49 1.37 3dmpA1 ILE 80 HG13 -0.05 -0.05 -0.14 -0.04 1.21 0.93 3dmpA1 ILE 80 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 3dmpA1 ILE 80 HD13 -0.06 -0.01 -0.24 -0.04 0.88 0.52 3dmpA1 VAL 81 H -0.05 0.77 0.17 -0.55 8.24 8.59 3dmpA1 VAL 81 HA -0.12 0.48 1.04 -0.75 4.13 4.77 3dmpA1 VAL 81 HB -0.00 -0.09 -0.03 -0.04 2.12 1.96 3dmpA1 VAL 81 HG13 -0.02 -0.03 -0.45 -0.04 0.97 0.44 3dmpA1 VAL 81 HG23 0.15 0.03 -0.40 -0.04 0.95 0.69 3dmpA1 PRO 82 HA -0.05 0.03 0.64 -0.51 4.44 4.55 3dmpA1 PRO 82 HB2 0.08 -0.11 -0.34 -0.04 2.28 1.87 3dmpA1 PRO 82 HB3 0.01 0.08 -0.28 -0.04 2.02 1.79 3dmpA1 PRO 82 HG2 -0.12 -0.01 0.11 -0.04 2.03 1.96 3dmpA1 PRO 82 HG3 -0.04 0.02 0.01 -0.04 2.03 1.99 3dmpA1 PRO 82 HD2 -0.30 0.60 0.33 -0.04 3.68 4.27 3dmpA1 PRO 82 HD3 -0.12 0.06 -0.04 -0.04 3.65 3.50 3dmpA1 VAL 83 H -0.02 0.65 0.44 -0.55 8.24 8.76 3dmpA1 VAL 83 HA 0.05 0.28 0.94 -0.75 4.13 4.64 3dmpA1 VAL 83 HB 0.09 -0.09 0.30 -0.04 2.12 2.38 3dmpA1 VAL 83 HG13 0.13 0.01 -0.01 -0.04 0.97 1.06 3dmpA1 VAL 83 HG23 0.07 0.01 0.05 -0.04 0.95 1.03 3dmpA1 LEU 84 H 0.08 0.54 0.19 -0.55 8.37 8.64 3dmpA1 LEU 84 HA 0.16 0.01 0.42 -0.75 4.35 4.19 3dmpA1 LEU 84 HB2 0.17 -0.11 0.11 -0.04 1.64 1.76 3dmpA1 LEU 84 HB3 0.21 -0.00 0.08 -0.04 1.64 1.88 3dmpA1 LEU 84 HG 0.14 0.09 -0.14 -0.04 1.64 1.68 3dmpA1 LEU 84 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 3dmpA1 LEU 84 HD23 0.16 0.01 -0.08 -0.04 0.89 0.94 3dmpA1 ARG 85 H 0.23 0.07 0.17 -0.55 8.46 8.37 3dmpA1 ARG 85 HA 0.17 0.07 0.44 -0.75 4.34 4.27 3dmpA1 ARG 85 HB2 0.22 -0.00 0.14 -0.04 1.90 2.21 3dmpA1 ARG 85 HB3 0.05 0.08 0.04 -0.04 1.80 1.93 3dmpA1 ARG 85 HG2 0.04 0.06 0.05 -0.04 1.67 1.78 3dmpA1 ARG 85 HG3 0.15 -0.05 -0.00 -0.04 1.67 1.72 3dmpA1 ARG 85 HD2 -0.19 0.06 0.01 -0.04 3.22 3.07 3dmpA1 ARG 85 HD3 -0.06 0.02 0.01 -0.04 3.22 3.15 3dmpA1 ALA 86 H 0.23 0.13 0.08 -0.55 8.40 8.30 3dmpA1 ALA 86 HA 0.28 0.12 0.28 -0.75 4.34 4.26 3dmpA1 ALA 86 HB3 0.12 0.00 0.12 -0.04 1.41 1.61 3dmpA1 GLY 87 H 0.13 0.49 -0.10 -0.55 8.43 8.40 3dmpA1 GLY 87 HA2 0.04 -0.05 0.29 -0.51 4.01 3.79 3dmpA1 GLY 87 HA3 0.05 0.24 0.37 -0.51 4.01 4.15 3dmpA1 VAL 88 H 0.14 0.32 -0.38 -0.55 8.24 7.77 3dmpA1 VAL 88 HA 0.08 0.08 0.35 -0.75 4.13 3.90 3dmpA1 VAL 88 HB 0.16 0.04 0.07 -0.04 2.12 2.35 3dmpA1 VAL 88 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 3dmpA1 VAL 88 HG23 0.15 0.01 -0.01 -0.04 0.95 1.06 3dmpA1 GLY 89 H 0.10 0.22 -0.13 -0.55 8.43 8.07 3dmpA1 GLY 89 HA2 0.05 0.07 0.44 -0.51 4.01 4.05 3dmpA1 GLY 89 HA3 0.04 0.06 0.27 -0.51 4.01 3.86 3dmpA1 MET 90 H 0.02 0.21 -0.40 -0.55 8.47 7.75 3dmpA1 MET 90 HA -0.02 0.10 0.25 -0.75 4.52 4.09 3dmpA1 MET 90 HB2 -0.03 0.09 0.05 -0.04 2.15 2.23 3dmpA1 MET 90 HB3 -0.04 0.04 -0.10 -0.04 2.03 1.89 3dmpA1 MET 90 HG2 -0.02 0.06 -0.11 -0.04 2.63 2.52 3dmpA1 MET 90 HG3 0.00 -0.03 -0.05 -0.04 2.56 2.45 3dmpA1 MET 90 HE3 -0.03 0.06 -0.31 -0.04 2.10 1.78 3dmpA1 SER 91 H -0.01 0.44 0.02 -0.55 8.46 8.37 3dmpA1 SER 91 HA -0.04 0.04 0.41 -0.75 4.49 4.15 3dmpA1 SER 91 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 3dmpA1 SER 91 HB3 0.02 0.24 0.12 -0.04 3.93 4.27 3dmpA1 ASP 92 H 0.01 0.37 -0.50 -0.55 8.40 7.73 3dmpA1 ASP 92 HA 0.01 0.05 0.27 -0.75 4.63 4.19 3dmpA1 ASP 92 HB2 0.01 0.17 0.13 -0.04 2.71 2.98 3dmpA1 ASP 92 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.61 3dmpA1 GLY 93 H -0.01 0.35 -0.10 -0.55 8.43 8.12 3dmpA1 GLY 93 HA2 -0.02 0.01 0.47 -0.51 4.01 3.96 3dmpA1 GLY 93 HA3 -0.02 0.18 0.38 -0.51 4.01 4.04 3dmpA1 LEU 94 H -0.03 0.46 -0.10 -0.55 8.37 8.16 3dmpA1 LEU 94 HA -0.03 0.03 0.41 -0.75 4.35 4.01 3dmpA1 LEU 94 HB2 -0.04 0.10 0.05 -0.04 1.64 1.71 3dmpA1 LEU 94 HB3 -0.04 0.03 -0.08 -0.04 1.64 1.50 3dmpA1 LEU 94 HG -0.04 -0.02 -0.12 -0.04 1.64 1.41 3dmpA1 LEU 94 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 3dmpA1 LEU 94 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.74 3dmpA1 LEU 95 H -0.02 0.36 -0.41 -0.55 8.37 7.76 3dmpA1 LEU 95 HA -0.02 0.21 0.27 -0.75 4.35 4.05 3dmpA1 LEU 95 HB2 -0.01 0.13 0.09 -0.04 1.64 1.81 3dmpA1 LEU 95 HB3 -0.01 -0.05 -0.11 -0.04 1.64 1.43 3dmpA1 LEU 95 HG -0.01 -0.00 -0.02 -0.04 1.64 1.57 3dmpA1 LEU 95 HD13 -0.03 0.05 -0.09 -0.04 0.93 0.81 3dmpA1 LEU 95 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 3dmpA1 GLU 96 H -0.01 0.33 -0.27 -0.55 8.60 8.10 3dmpA1 GLU 96 HA -0.01 -0.01 0.43 -0.75 4.29 3.95 3dmpA1 GLU 96 HB2 -0.02 0.17 0.19 -0.04 2.09 2.39 3dmpA1 GLU 96 HB3 -0.01 -0.07 -0.00 -0.04 1.99 1.86 3dmpA1 GLU 96 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 3dmpA1 GLU 96 HG3 -0.01 0.31 0.10 -0.04 2.34 2.70 3dmpA1 LEU 97 H -0.02 0.36 -0.26 -0.55 8.37 7.90 3dmpA1 LEU 97 HA -0.00 -0.04 0.33 -0.75 4.35 3.89 3dmpA1 LEU 97 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 3dmpA1 LEU 97 HB3 -0.02 0.12 0.14 -0.04 1.64 1.84 3dmpA1 LEU 97 HG 0.00 0.01 -0.17 -0.04 1.64 1.45 3dmpA1 LEU 97 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 3dmpA1 LEU 97 HD23 0.01 0.04 -0.14 -0.04 0.89 0.75 3dmpA1 ILE 98 H -0.02 0.75 -0.12 -0.55 8.25 8.31 3dmpA1 ILE 98 HA -0.02 0.14 0.90 -0.75 4.18 4.44 3dmpA1 ILE 98 HB -0.04 0.04 0.13 -0.04 1.89 1.98 3dmpA1 ILE 98 HG12 -0.04 -0.03 -0.11 -0.04 1.49 1.27 3dmpA1 ILE 98 HG13 -0.03 -0.06 -0.50 -0.04 1.21 0.57 3dmpA1 ILE 98 HG23 -0.04 -0.05 -0.07 -0.04 0.93 0.73 3dmpA1 ILE 98 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.71 3dmpA1 PRO 99 HA -0.01 0.20 0.46 -0.51 4.44 4.58 3dmpA1 PRO 99 HB2 -0.01 -0.08 0.01 -0.04 2.28 2.16 3dmpA1 PRO 99 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.02 3dmpA1 PRO 99 HG2 -0.01 -0.08 0.07 -0.04 2.03 1.97 3dmpA1 PRO 99 HG3 -0.01 0.18 0.07 -0.04 2.03 2.22 3dmpA1 PRO 99 HD2 -0.02 -0.07 0.15 -0.04 3.68 3.71 3dmpA1 PRO 99 HD3 -0.01 0.44 -0.38 -0.04 3.65 3.66 3dmpA1 SER 100 H -0.02 0.07 -0.25 -0.55 8.46 7.72 3dmpA1 SER 100 HA -0.02 0.11 0.23 -0.75 4.49 4.05 3dmpA1 SER 100 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 3dmpA1 SER 100 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.90 3dmpA1 ALA 101 H -0.03 0.26 -0.62 -0.55 8.40 7.46 3dmpA1 ALA 101 HA -0.05 0.14 0.41 -0.75 4.34 4.09 3dmpA1 ALA 101 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 3dmpA1 ARG 102 H -0.07 0.49 0.37 -0.55 8.46 8.70 3dmpA1 ARG 102 HA -0.02 0.03 0.73 -0.75 4.34 4.33 3dmpA1 ARG 102 HB2 -0.07 0.00 0.11 -0.04 1.90 1.91 3dmpA1 ARG 102 HB3 -0.02 -0.07 0.10 -0.04 1.80 1.77 3dmpA1 ARG 102 HG2 -0.04 -0.01 0.11 -0.04 1.67 1.69 3dmpA1 ARG 102 HG3 -0.07 0.23 0.16 -0.04 1.67 1.95 3dmpA1 ARG 102 HD2 -0.02 -0.06 0.05 -0.04 3.22 3.14 3dmpA1 ARG 102 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.18 3dmpA1 VAL 103 H -0.01 0.12 0.21 -0.55 8.24 8.01 3dmpA1 VAL 103 HA -0.07 0.34 1.12 -0.75 4.13 4.76 3dmpA1 VAL 103 HB 0.01 -0.10 0.09 -0.04 2.12 2.09 3dmpA1 VAL 103 HG13 -0.20 0.01 0.01 -0.04 0.97 0.75 3dmpA1 VAL 103 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3dmpA1 GLY 104 H -0.12 0.68 0.33 -0.55 8.43 8.77 3dmpA1 GLY 104 HA2 0.02 0.12 0.73 -0.51 4.01 4.37 3dmpA1 GLY 104 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 3dmpA1 HIS 105 H 0.09 0.87 0.38 -0.55 8.41 9.20 3dmpA1 HIS 105 HA 0.01 0.28 0.89 -0.75 4.63 5.06 3dmpA1 HIS 105 HB2 0.02 -0.07 0.02 -0.04 3.26 3.19 3dmpA1 HIS 105 HB3 0.02 -0.09 -0.07 -0.04 3.20 3.01 3dmpA1 HIS 105 HD2 0.02 0.01 -0.25 -0.04 6.97 6.71 3dmpA1 HIS 105 HE1 0.03 -0.04 -0.07 -0.04 7.75 7.62 3dmpA1 ILE 106 H 0.05 0.53 0.22 -0.55 8.25 8.51 3dmpA1 ILE 106 HA -0.03 0.25 1.00 -0.75 4.18 4.64 3dmpA1 ILE 106 HB 0.01 0.00 0.12 -0.04 1.89 1.99 3dmpA1 ILE 106 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 3dmpA1 ILE 106 HG13 -0.01 0.03 -0.44 -0.04 1.21 0.75 3dmpA1 ILE 106 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 3dmpA1 ILE 106 HD13 -0.02 0.05 -0.08 -0.04 0.88 0.78 3dmpA1 GLY 107 H -0.20 1.02 0.34 -0.55 8.43 9.04 3dmpA1 GLY 107 HA2 -0.28 0.04 0.94 -0.51 4.01 4.20 3dmpA1 GLY 107 HA3 -0.97 -0.01 0.40 -0.51 4.01 2.92 3dmpA1 VAL 108 H -0.09 0.32 0.00 -0.55 8.24 7.92 3dmpA1 VAL 108 HA -0.06 0.13 0.62 -0.75 4.13 4.06 3dmpA1 VAL 108 HB 0.02 0.06 -0.00 -0.04 2.12 2.15 3dmpA1 VAL 108 HG13 0.05 -0.10 0.00 -0.04 0.97 0.88 3dmpA1 VAL 108 HG23 -0.08 0.11 -0.26 -0.04 0.95 0.68 3dmpA1 TYR 109 H 0.69 0.14 0.12 -0.55 8.29 8.68 3dmpA1 TYR 109 HA 0.20 0.13 0.70 -0.75 4.56 4.84 3dmpA1 TYR 109 HB2 0.13 -0.01 0.15 -0.04 3.06 3.29 3dmpA1 TYR 109 HB3 0.23 -0.01 0.13 -0.04 2.98 3.28 3dmpA1 TYR 109 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 3dmpA1 TYR 109 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 3dmpA1 ARG 110 H -0.11 0.09 -0.36 -0.55 8.46 7.53 3dmpA1 ARG 110 HA -1.87 0.10 0.20 -0.75 4.34 2.02 3dmpA1 ARG 110 HB2 0.11 -0.67 0.33 -0.04 1.90 1.62 3dmpA1 ARG 110 HB3 -0.06 -0.07 0.15 -0.04 1.80 1.77 3dmpA1 ARG 110 HG2 0.26 0.02 0.09 -0.04 1.67 2.00 3dmpA1 ARG 110 HG3 -0.08 0.12 -0.02 -0.04 1.67 1.64 3dmpA1 ARG 110 HD2 -0.39 -0.02 -0.06 -0.04 3.22 2.71 3dmpA1 ARG 110 HD3 -0.29 -0.07 0.03 -0.04 3.22 2.84 3dmpA1 ALA 111 H -0.09 0.22 0.05 -0.55 8.40 8.04 3dmpA1 ALA 111 HA -0.26 0.15 0.62 -0.75 4.34 4.09 3dmpA1 ALA 111 HB3 -0.17 -0.08 0.26 -0.04 1.41 1.38 3dmpA1 ASP 112 H -0.10 0.92 -0.35 -0.55 8.40 8.32 3dmpA1 ASP 112 HA 0.04 -0.01 0.07 -0.75 4.63 3.98 3dmpA1 ASP 112 HB2 0.02 0.08 0.14 -0.04 2.71 2.91 3dmpA1 ASP 112 HB3 0.05 0.02 -0.02 -0.04 2.70 2.71 3dmpA1 ASP 113 H 0.03 -0.11 -0.32 -0.55 8.40 7.46 3dmpA1 ASP 113 HA -0.23 0.17 0.76 -0.75 4.63 4.58 3dmpA1 ASP 113 HB2 0.00 -0.04 0.03 -0.04 2.71 2.67 3dmpA1 ASP 113 HB3 -0.18 0.04 0.02 -0.04 2.70 2.53 3dmpA1 HIS 114 H 0.22 -0.04 0.06 -0.55 8.41 8.10 3dmpA1 HIS 114 HA -0.07 0.11 0.10 -0.75 4.63 4.02 3dmpA1 HIS 114 HB2 -0.05 0.06 -0.00 -0.04 3.26 3.24 3dmpA1 HIS 114 HB3 -0.05 -0.02 0.07 -0.04 3.20 3.15 3dmpA1 HIS 114 HD2 -0.05 0.05 -0.09 -0.04 6.97 6.84 3dmpA1 HIS 114 HE1 -0.05 0.02 0.04 -0.04 7.75 7.72 3dmpA1 ARG 115 H -0.77 0.08 0.01 -0.55 8.46 7.23 3dmpA1 ARG 115 HA -0.26 0.24 0.67 -0.75 4.34 4.24 3dmpA1 ARG 115 HB2 -0.19 0.12 0.02 -0.04 1.90 1.81 3dmpA1 ARG 115 HB3 -0.12 0.05 -0.19 -0.04 1.80 1.51 3dmpA1 ARG 115 HG2 -0.80 -0.16 -0.11 -0.04 1.67 0.55 3dmpA1 ARG 115 HG3 -0.38 -0.04 -0.49 -0.04 1.67 0.73 3dmpA1 ARG 115 HD2 0.01 0.03 -0.09 -0.04 3.22 3.12 3dmpA1 ARG 115 HD3 0.06 -0.05 -0.10 -0.04 3.22 3.09 3dmpA1 PRO 116 HA -0.54 -0.01 0.74 -0.51 4.44 4.12 3dmpA1 PRO 116 HB2 -0.12 0.04 -0.02 -0.04 2.28 2.13 3dmpA1 PRO 116 HB3 -0.15 0.02 0.10 -0.04 2.02 1.96 3dmpA1 PRO 116 HG2 -0.13 0.04 0.11 -0.04 2.03 2.01 3dmpA1 PRO 116 HG3 -0.07 0.09 0.06 -0.04 2.03 2.06 3dmpA1 PRO 116 HD2 -0.20 0.11 0.19 -0.04 3.68 3.73 3dmpA1 PRO 116 HD3 -0.29 0.17 0.09 -0.04 3.65 3.57 3dmpA1 VAL 117 H -0.21 0.04 0.13 -0.55 8.24 7.64 3dmpA1 VAL 117 HA -0.10 0.26 0.89 -0.75 4.13 4.43 3dmpA1 VAL 117 HB -0.10 -0.15 -0.06 -0.04 2.12 1.77 3dmpA1 VAL 117 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 3dmpA1 VAL 117 HG23 -0.21 0.04 -0.15 -0.04 0.95 0.59 3dmpA1 GLU 118 H -0.05 0.27 -0.03 -0.55 8.60 8.24 3dmpA1 GLU 118 HA -0.10 0.18 0.62 -0.75 4.29 4.24 3dmpA1 GLU 118 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 3dmpA1 GLU 118 HB3 -0.05 0.00 -0.11 -0.04 1.99 1.79 3dmpA1 GLU 118 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.15 3dmpA1 GLU 118 HG3 -0.05 -0.01 -0.09 -0.04 2.34 2.14 3dmpA1 TYR 119 H -0.15 0.33 0.25 -0.55 8.29 8.16 3dmpA1 TYR 119 HA 0.03 0.20 0.90 -0.75 4.56 4.93 3dmpA1 TYR 119 HB2 0.06 0.03 0.09 -0.04 3.06 3.19 3dmpA1 TYR 119 HB3 0.07 -0.02 0.04 -0.04 2.98 3.02 3dmpA1 TYR 119 HD2 0.08 0.04 -0.12 -0.04 7.15 7.11 3dmpA1 TYR 119 HE2 0.16 -0.20 0.00 -0.04 6.85 6.77 3dmpA1 LEU 120 H -0.30 0.28 0.12 -0.55 8.37 7.93 3dmpA1 LEU 120 HA 0.03 0.17 0.51 -0.75 4.35 4.30 3dmpA1 LEU 120 HB2 0.16 0.11 -0.16 -0.04 1.64 1.71 3dmpA1 LEU 120 HB3 -0.02 -0.16 0.03 -0.04 1.64 1.46 3dmpA1 LEU 120 HG 0.03 0.03 -0.28 -0.04 1.64 1.38 3dmpA1 LEU 120 HD13 0.04 0.02 -0.02 -0.04 0.93 0.93 3dmpA1 LEU 120 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 3dmpA1 VAL 121 H 0.00 0.28 0.02 -0.55 8.24 7.99 3dmpA1 VAL 121 HA -0.01 0.26 0.94 -0.75 4.13 4.56 3dmpA1 VAL 121 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 3dmpA1 VAL 121 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 3dmpA1 VAL 121 HG23 -0.05 -0.03 -0.13 -0.04 0.95 0.70 3dmpA1 ARG 122 H 0.06 0.73 0.23 -0.55 8.46 8.92 3dmpA1 ARG 122 HA 0.04 0.16 0.94 -0.75 4.34 4.73 3dmpA1 ARG 122 HB2 0.07 -0.10 -0.06 -0.04 1.90 1.76 3dmpA1 ARG 122 HB3 0.14 -0.01 0.08 -0.04 1.80 1.97 3dmpA1 ARG 122 HG2 0.06 0.00 -0.02 -0.04 1.67 1.67 3dmpA1 ARG 122 HG3 0.05 0.05 0.09 -0.04 1.67 1.82 3dmpA1 ARG 122 HD2 0.03 -0.06 -0.05 -0.04 3.22 3.10 3dmpA1 ARG 122 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 3dmpA1 LEU 123 H 0.05 0.24 0.15 -0.55 8.37 8.26 3dmpA1 LEU 123 HA 0.08 0.15 0.95 -0.75 4.35 4.77 3dmpA1 LEU 123 HB2 0.03 -0.07 -0.05 -0.04 1.64 1.50 3dmpA1 LEU 123 HB3 0.09 0.27 -0.11 -0.04 1.64 1.85 3dmpA1 LEU 123 HG -0.00 -0.13 -0.46 -0.04 1.64 1.01 3dmpA1 LEU 123 HD13 -0.11 0.00 -0.16 -0.04 0.93 0.61 3dmpA1 LEU 123 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 3dmpA1 PRO 124 HA 0.06 0.03 0.57 -0.51 4.44 4.59 3dmpA1 PRO 124 HB2 0.03 0.21 -0.14 -0.04 2.28 2.34 3dmpA1 PRO 124 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3dmpA1 PRO 124 HG2 0.02 0.07 -0.19 -0.04 2.03 1.90 3dmpA1 PRO 124 HG3 0.03 0.09 -0.26 -0.04 2.03 1.85 3dmpA1 PRO 124 HD2 0.33 0.12 0.02 -0.04 3.68 4.10 3dmpA1 PRO 124 HD3 0.11 0.08 0.08 -0.04 3.65 3.88 3dmpA1 ASP 125 H 0.04 0.06 0.09 -0.55 8.40 8.05 3dmpA1 ASP 125 HA 0.07 0.04 0.39 -0.75 4.63 4.38 3dmpA1 ASP 125 HB2 0.03 -0.01 0.13 -0.04 2.71 2.82 3dmpA1 ASP 125 HB3 0.03 0.05 -0.07 -0.04 2.70 2.67 3dmpA1 LEU 126 H 0.09 0.03 0.13 -0.55 8.37 8.07 3dmpA1 LEU 126 HA 0.39 0.21 0.28 -0.75 4.35 4.48 3dmpA1 LEU 126 HB2 0.08 -0.06 0.02 -0.04 1.64 1.64 3dmpA1 LEU 126 HB3 0.14 0.04 -0.01 -0.04 1.64 1.77 3dmpA1 LEU 126 HG 0.07 -0.11 0.08 -0.04 1.64 1.64 3dmpA1 LEU 126 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 3dmpA1 LEU 126 HD23 0.04 0.04 -0.13 -0.04 0.89 0.80 3dmpA1 GLU 127 H 0.06 -0.05 -0.05 -0.55 8.60 8.01 3dmpA1 GLU 127 HA 0.04 -0.04 0.32 -0.75 4.29 3.85 3dmpA1 GLU 127 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 3dmpA1 GLU 127 HB3 0.01 0.04 -0.06 -0.04 1.99 1.95 3dmpA1 GLU 127 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 3dmpA1 GLU 127 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 3dmpA1 ASP 128 H 0.03 0.06 0.19 -0.55 8.40 8.14 3dmpA1 ASP 128 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 3dmpA1 ASP 128 HB2 0.00 -0.12 -0.15 -0.04 2.71 2.40 3dmpA1 ASP 128 HB3 -0.01 0.13 0.02 -0.04 2.70 2.79 3dmpA1 ARG 129 H 0.02 0.19 0.06 -0.55 8.46 8.18 3dmpA1 ARG 129 HA -0.14 0.24 0.93 -0.75 4.34 4.61 3dmpA1 ARG 129 HB2 -0.13 0.07 -0.47 -0.04 1.90 1.32 3dmpA1 ARG 129 HB3 -0.20 0.03 -0.09 -0.04 1.80 1.49 3dmpA1 ARG 129 HG2 -0.95 -0.07 -0.29 -0.04 1.67 0.32 3dmpA1 ARG 129 HG3 -0.60 0.09 -0.30 -0.04 1.67 0.83 3dmpA1 ARG 129 HD2 -0.26 -0.03 -0.42 -0.04 3.22 2.48 3dmpA1 ARG 129 HD3 -0.18 -0.01 -0.20 -0.04 3.22 2.79 3dmpA1 ILE 130 H -0.18 0.50 0.29 -0.55 8.25 8.32 3dmpA1 ILE 130 HA 0.01 0.26 0.94 -0.75 4.18 4.63 3dmpA1 ILE 130 HB -0.08 0.02 0.19 -0.04 1.89 1.98 3dmpA1 ILE 130 HG12 0.01 0.02 0.03 -0.04 1.49 1.51 3dmpA1 ILE 130 HG13 -0.03 -0.06 -0.10 -0.04 1.21 0.97 3dmpA1 ILE 130 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 3dmpA1 ILE 130 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.79 3dmpA1 PHE 131 H 0.23 0.66 0.35 -0.55 8.34 9.03 3dmpA1 PHE 131 HA -0.02 0.24 1.05 -0.75 4.62 5.13 3dmpA1 PHE 131 HB2 0.00 0.01 0.17 -0.04 3.15 3.29 3dmpA1 PHE 131 HB3 -0.01 -0.07 -0.05 -0.04 3.06 2.88 3dmpA1 PHE 131 HD2 -0.01 0.05 -0.08 -0.04 7.28 7.20 3dmpA1 PHE 131 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.23 3dmpA1 PHE 131 HZ -0.00 0.02 -0.28 -0.04 7.32 7.01 3dmpA1 ILE 132 H 0.04 0.88 0.35 -0.55 8.25 8.97 3dmpA1 ILE 132 HA 0.04 0.23 1.01 -0.75 4.18 4.70 3dmpA1 ILE 132 HB -0.04 -0.03 0.15 -0.04 1.89 1.92 3dmpA1 ILE 132 HG12 -0.00 0.04 -0.21 -0.04 1.49 1.28 3dmpA1 ILE 132 HG13 -0.03 0.02 -0.33 -0.04 1.21 0.83 3dmpA1 ILE 132 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.60 3dmpA1 ILE 132 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.63 3dmpA1 LEU 133 H -0.03 0.74 0.32 -0.55 8.37 8.86 3dmpA1 LEU 133 HA -0.14 0.26 0.77 -0.75 4.35 4.49 3dmpA1 LEU 133 HB2 -0.18 0.05 0.16 -0.04 1.64 1.63 3dmpA1 LEU 133 HB3 -0.46 -0.09 0.01 -0.04 1.64 1.05 3dmpA1 LEU 133 HG -0.02 0.05 -0.04 -0.04 1.64 1.59 3dmpA1 LEU 133 HD13 0.06 -0.00 -0.18 -0.04 0.93 0.77 3dmpA1 LEU 133 HD23 0.17 -0.00 -0.20 -0.04 0.89 0.82 3dmpA1 CYS 134 H -0.26 0.40 0.31 -0.55 8.50 8.40 3dmpA1 CYS 134 HA -0.32 0.33 1.03 -0.75 4.58 4.86 3dmpA1 CYS 134 HB2 -0.10 -0.10 0.11 -0.04 2.97 2.83 3dmpA1 CYS 134 HB3 -0.08 -0.08 -0.06 -0.04 2.97 2.71 3dmpA1 ASP 135 H -0.13 0.79 0.28 -0.55 8.40 8.78 3dmpA1 ASP 135 HA 0.05 0.01 0.55 -0.75 4.63 4.48 3dmpA1 ASP 135 HB2 0.16 0.08 -0.24 -0.04 2.71 2.67 3dmpA1 ASP 135 HB3 0.38 0.02 -0.05 -0.04 2.70 3.01 3dmpA1 PRO 136 HA 0.04 -0.01 0.57 -0.51 4.44 4.53 3dmpA1 PRO 136 HB2 0.07 -0.01 0.05 -0.04 2.28 2.35 3dmpA1 PRO 136 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 3dmpA1 PRO 136 HG2 0.08 -0.07 0.09 -0.04 2.03 2.09 3dmpA1 PRO 136 HG3 0.05 0.17 0.03 -0.04 2.03 2.24 3dmpA1 PRO 136 HD2 0.09 0.06 0.13 -0.04 3.68 3.91 3dmpA1 PRO 136 HD3 0.05 0.20 -0.07 -0.04 3.65 3.79 3dmpA1 MET 137 H 0.10 0.12 -0.07 -0.55 8.47 8.07 3dmpA1 MET 137 HA 0.05 0.34 0.94 -0.75 4.52 5.09 3dmpA1 MET 137 HB2 0.09 -0.06 0.13 -0.04 2.15 2.27 3dmpA1 MET 137 HB3 0.07 -0.09 -0.01 -0.04 2.03 1.96 3dmpA1 MET 137 HG2 0.10 -0.03 0.05 -0.04 2.63 2.70 3dmpA1 MET 137 HG3 0.06 0.07 -0.01 -0.04 2.56 2.64 3dmpA1 MET 137 HE3 0.06 0.04 0.04 -0.04 2.10 2.20 3dmpA1 VAL 138 H -0.01 0.76 0.30 -0.55 8.24 8.75 3dmpA1 VAL 138 HA -0.06 0.06 0.81 -0.75 4.13 4.19 3dmpA1 VAL 138 HB -0.15 0.03 0.18 -0.04 2.12 2.14 3dmpA1 VAL 138 HG13 -0.25 -0.02 -0.17 -0.04 0.97 0.49 3dmpA1 VAL 138 HG23 -0.22 0.03 -0.21 -0.04 0.95 0.51 3dmpA1 ALA 139 H 0.00 0.15 -0.13 -0.55 8.40 7.88 3dmpA1 ALA 139 HA -0.01 0.07 0.65 -0.75 4.34 4.29 3dmpA1 ALA 139 HB3 0.03 0.03 0.14 -0.04 1.41 1.58 3dmpA1 THR 140 H 0.00 0.12 0.15 -0.55 8.28 8.00 3dmpA1 THR 140 HA -0.04 0.16 0.43 -0.75 4.39 4.18 3dmpA1 THR 140 HB 0.15 0.12 0.09 -0.04 4.32 4.63 3dmpA1 THR 140 HG23 0.07 0.04 0.08 -0.04 1.22 1.36 3dmpA1 GLY 141 H -0.10 -0.06 -0.15 -0.55 8.43 7.57 3dmpA1 GLY 141 HA2 -0.16 0.02 0.22 -0.51 4.01 3.58 3dmpA1 GLY 141 HA3 -0.26 0.41 0.80 -0.51 4.01 4.45 3dmpA1 TYR 142 H -0.17 0.04 -0.24 -0.55 8.29 7.37 3dmpA1 TYR 142 HA -0.31 0.18 0.32 -0.75 4.56 4.00 3dmpA1 TYR 142 HB2 -0.08 -0.06 0.07 -0.04 3.06 2.95 3dmpA1 TYR 142 HB3 -0.24 0.19 -0.09 -0.04 2.98 2.79 3dmpA1 TYR 142 HD2 -0.12 -0.04 -0.02 -0.04 7.15 6.92 3dmpA1 TYR 142 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 3dmpA1 SER 143 H 0.05 -0.00 -0.05 -0.55 8.46 7.91 3dmpA1 SER 143 HA 0.10 0.12 0.37 -0.75 4.49 4.33 3dmpA1 SER 143 HB2 0.06 -0.15 0.10 -0.04 3.95 3.92 3dmpA1 SER 143 HB3 0.12 0.10 -0.03 -0.04 3.93 4.08 3dmpA1 ALA 144 H -0.06 -0.04 -0.41 -0.55 8.40 7.34 3dmpA1 ALA 144 HA -0.05 0.08 0.19 -0.75 4.34 3.80 3dmpA1 ALA 144 HB3 -0.58 0.04 -0.03 -0.04 1.41 0.80 3dmpA1 ALA 145 H -0.02 0.47 -0.12 -0.55 8.40 8.19 3dmpA1 ALA 145 HA 0.18 0.09 0.40 -0.75 4.34 4.26 3dmpA1 ALA 145 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 3dmpA1 HIS 146 H -0.05 0.54 -0.23 -0.55 8.41 8.12 3dmpA1 HIS 146 HA 0.06 0.05 0.50 -0.75 4.63 4.48 3dmpA1 HIS 146 HB2 0.05 0.08 0.12 -0.04 3.26 3.47 3dmpA1 HIS 146 HB3 0.00 -0.15 0.01 -0.04 3.20 3.01 3dmpA1 HIS 146 HD2 0.04 -0.01 -0.15 -0.04 6.97 6.81 3dmpA1 HIS 146 HE1 -0.08 0.09 -0.41 -0.04 7.75 7.30 3dmpA1 ALA 147 H 0.16 0.62 -0.06 -0.55 8.40 8.57 3dmpA1 ALA 147 HA 0.08 -0.04 0.38 -0.75 4.34 4.01 3dmpA1 ALA 147 HB3 0.24 0.03 0.06 -0.04 1.41 1.70 3dmpA1 ILE 148 H 0.08 0.40 -0.40 -0.55 8.25 7.78 3dmpA1 ILE 148 HA -0.03 0.07 0.54 -0.75 4.18 4.01 3dmpA1 ILE 148 HB -0.34 0.09 0.08 -0.04 1.89 1.68 3dmpA1 ILE 148 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 3dmpA1 ILE 148 HG13 0.18 -0.05 -0.15 -0.04 1.21 1.14 3dmpA1 ILE 148 HG23 -0.80 0.00 -0.16 -0.04 0.93 -0.07 3dmpA1 ILE 148 HD13 0.39 0.02 -0.16 -0.04 0.88 1.09 3dmpA1 ASP 149 H 0.09 0.52 -0.07 -0.55 8.40 8.39 3dmpA1 ASP 149 HA 0.09 0.00 0.40 -0.75 4.63 4.37 3dmpA1 ASP 149 HB2 0.11 0.16 0.24 -0.04 2.71 3.19 3dmpA1 ASP 149 HB3 0.05 -0.06 -0.05 -0.04 2.70 2.59 3dmpA1 VAL 150 H 0.02 0.47 -0.34 -0.55 8.24 7.83 3dmpA1 VAL 150 HA -0.03 -0.02 0.29 -0.75 4.13 3.62 3dmpA1 VAL 150 HB -0.02 0.30 0.09 -0.04 2.12 2.45 3dmpA1 VAL 150 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.68 3dmpA1 VAL 150 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 3dmpA1 LEU 151 H -0.07 0.30 -0.31 -0.55 8.37 7.74 3dmpA1 LEU 151 HA -0.17 0.05 0.35 -0.75 4.35 3.83 3dmpA1 LEU 151 HB2 -0.14 0.10 0.10 -0.04 1.64 1.67 3dmpA1 LEU 151 HB3 -0.24 0.04 -0.08 -0.04 1.64 1.32 3dmpA1 LEU 151 HG -0.26 -0.07 -0.12 -0.04 1.64 1.15 3dmpA1 LEU 151 HD13 -0.17 0.02 -0.07 -0.04 0.93 0.67 3dmpA1 LEU 151 HD23 -1.04 0.01 -0.08 -0.04 0.89 -0.26 3dmpA1 LYS 152 H -0.06 0.50 -0.05 -0.55 8.42 8.25 3dmpA1 LYS 152 HA -0.04 0.22 0.46 -0.75 4.32 4.21 3dmpA1 LYS 152 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 3dmpA1 LYS 152 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 3dmpA1 LYS 152 HG2 -0.01 0.10 0.01 -0.04 1.46 1.51 3dmpA1 LYS 152 HG3 -0.08 0.08 -0.05 -0.04 1.46 1.37 3dmpA1 LYS 152 HD2 0.17 -0.00 -0.11 -0.04 1.69 1.71 3dmpA1 LYS 152 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 3dmpA1 LYS 152 HE2 0.03 -0.11 -0.02 -0.04 2.99 2.85 3dmpA1 LYS 152 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.85 3dmpA1 ARG 153 H -0.02 0.83 -0.09 -0.55 8.46 8.62 3dmpA1 ARG 153 HA -0.01 0.01 0.38 -0.75 4.34 3.97 3dmpA1 ARG 153 HB2 -0.02 0.16 0.06 -0.04 1.90 2.07 3dmpA1 ARG 153 HB3 -0.02 -0.07 0.11 -0.04 1.80 1.78 3dmpA1 ARG 153 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 3dmpA1 ARG 153 HG3 0.00 0.04 0.03 -0.04 1.67 1.70 3dmpA1 ARG 153 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 3dmpA1 ARG 153 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3dmpA1 ARG 154 H -0.05 0.29 -0.84 -0.55 8.46 7.31 3dmpA1 ARG 154 HA -0.02 0.11 0.86 -0.75 4.34 4.53 3dmpA1 ARG 154 HB2 -0.08 0.12 0.08 -0.04 1.90 1.98 3dmpA1 ARG 154 HB3 -0.05 -0.09 0.15 -0.04 1.80 1.78 3dmpA1 ARG 154 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.57 3dmpA1 ARG 154 HG3 -0.04 0.05 -0.17 -0.04 1.67 1.47 3dmpA1 ARG 154 HD2 -0.07 0.05 -0.09 -0.04 3.22 3.06 3dmpA1 ARG 154 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.06 3dmpA1 GLY 155 H -0.03 0.54 -0.10 -0.55 8.43 8.29 3dmpA1 GLY 155 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.71 3dmpA1 GLY 155 HA3 -0.01 0.08 0.51 -0.51 4.01 4.08 3dmpA1 VAL 156 H -0.05 0.38 0.01 -0.55 8.24 8.03 3dmpA1 VAL 156 HA 0.02 0.14 0.65 -0.75 4.13 4.19 3dmpA1 VAL 156 HB 0.06 0.07 0.00 -0.04 2.12 2.22 3dmpA1 VAL 156 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 3dmpA1 VAL 156 HG23 -0.17 0.03 -0.22 -0.04 0.95 0.54 3dmpA1 PRO 157 HA 0.02 0.08 0.40 -0.51 4.44 4.42 3dmpA1 PRO 157 HB2 0.03 -0.10 -0.01 -0.04 2.28 2.16 3dmpA1 PRO 157 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3dmpA1 PRO 157 HG2 0.03 0.01 0.08 -0.04 2.03 2.12 3dmpA1 PRO 157 HG3 0.02 0.10 0.11 -0.04 2.03 2.21 3dmpA1 PRO 157 HD2 0.05 0.08 0.17 -0.04 3.68 3.95 3dmpA1 PRO 157 HD3 0.04 0.24 0.33 -0.04 3.65 4.21 3dmpA1 GLY 158 H 0.02 0.12 0.13 -0.55 8.43 8.16 3dmpA1 GLY 158 HA2 0.02 0.08 0.37 -0.51 4.01 3.97 3dmpA1 GLY 158 HA3 0.03 -0.01 0.21 -0.51 4.01 3.74 3dmpA1 GLU 159 H 0.04 -0.01 -0.17 -0.55 8.60 7.91 3dmpA1 GLU 159 HA 0.05 0.09 0.36 -0.75 4.29 4.03 3dmpA1 GLU 159 HB2 0.04 -0.05 -0.01 -0.04 2.09 2.03 3dmpA1 GLU 159 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 3dmpA1 GLU 159 HG2 0.03 -0.01 0.03 -0.04 2.34 2.34 3dmpA1 GLU 159 HG3 0.04 0.04 0.07 -0.04 2.34 2.44 3dmpA1 ARG 160 H 0.07 0.40 -0.65 -0.55 8.46 7.72 3dmpA1 ARG 160 HA 0.07 0.16 0.86 -0.75 4.34 4.67 3dmpA1 ARG 160 HB2 0.11 0.05 0.08 -0.04 1.90 2.11 3dmpA1 ARG 160 HB3 0.10 0.09 0.22 -0.04 1.80 2.17 3dmpA1 ARG 160 HG2 0.04 0.05 -0.30 -0.04 1.67 1.42 3dmpA1 ARG 160 HG3 0.05 -0.09 -0.10 -0.04 1.67 1.49 3dmpA1 ARG 160 HD2 0.03 0.02 -0.12 -0.04 3.22 3.11 3dmpA1 ARG 160 HD3 0.04 -0.08 -0.04 -0.04 3.22 3.09 3dmpA1 LEU 161 H 0.09 0.66 0.05 -0.55 8.37 8.63 3dmpA1 LEU 161 HA 0.16 0.21 1.11 -0.75 4.35 5.08 3dmpA1 LEU 161 HB2 0.06 0.01 0.12 -0.04 1.64 1.79 3dmpA1 LEU 161 HB3 0.09 -0.07 -0.02 -0.04 1.64 1.59 3dmpA1 LEU 161 HG 0.05 0.11 -0.37 -0.04 1.64 1.39 3dmpA1 LEU 161 HD13 -0.05 -0.05 -0.17 -0.04 0.93 0.62 3dmpA1 LEU 161 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3dmpA1 MET 162 H 0.14 0.63 0.42 -0.55 8.47 9.12 3dmpA1 MET 162 HA 0.22 0.28 0.90 -0.75 4.52 5.16 3dmpA1 MET 162 HB2 0.12 -0.05 0.06 -0.04 2.15 2.24 3dmpA1 MET 162 HB3 0.27 -0.01 -0.02 -0.04 2.03 2.24 3dmpA1 MET 162 HG2 0.27 -0.01 0.00 -0.04 2.63 2.86 3dmpA1 MET 162 HG3 0.14 -0.00 -0.51 -0.04 2.56 2.14 3dmpA1 MET 162 HE3 0.04 0.01 -0.07 -0.04 2.10 2.03 3dmpA1 PHE 163 H 0.31 0.75 0.35 -0.55 8.34 9.21 3dmpA1 PHE 163 HA 0.07 0.15 0.97 -0.75 4.62 5.06 3dmpA1 PHE 163 HB2 0.16 0.03 -0.11 -0.04 3.15 3.19 3dmpA1 PHE 163 HB3 -0.12 -0.06 0.02 -0.04 3.06 2.86 3dmpA1 PHE 163 HD2 -0.00 0.02 -0.32 -0.04 7.28 6.94 3dmpA1 PHE 163 HE2 0.01 0.00 -0.16 -0.04 7.38 7.19 3dmpA1 PHE 163 HZ 0.02 -0.10 -0.17 -0.04 7.32 7.04 3dmpA1 LEU 164 H -0.39 0.68 0.26 -0.55 8.37 8.38 3dmpA1 LEU 164 HA 0.15 0.20 1.07 -0.75 4.35 5.02 3dmpA1 LEU 164 HB2 -0.06 0.11 0.00 -0.04 1.64 1.65 3dmpA1 LEU 164 HB3 -0.06 -0.15 0.00 -0.04 1.64 1.39 3dmpA1 LEU 164 HG 0.02 0.04 -0.10 -0.04 1.64 1.56 3dmpA1 LEU 164 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.65 3dmpA1 LEU 164 HD23 0.06 0.03 -0.08 -0.04 0.89 0.85 3dmpA1 ALA 165 H 0.12 0.83 0.32 -0.55 8.40 9.13 3dmpA1 ALA 165 HA 0.07 0.29 0.73 -0.75 4.34 4.68 3dmpA1 ALA 165 HB3 0.13 -0.02 -0.18 -0.04 1.41 1.31 3dmpA1 LEU 166 H 0.04 0.27 0.37 -0.55 8.37 8.50 3dmpA1 LEU 166 HA 0.02 0.09 0.84 -0.75 4.35 4.54 3dmpA1 LEU 166 HB2 0.01 0.06 0.32 -0.04 1.64 1.99 3dmpA1 LEU 166 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 3dmpA1 LEU 166 HG -0.02 -0.04 0.05 -0.04 1.64 1.60 3dmpA1 LEU 166 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 3dmpA1 LEU 166 HD23 -0.03 0.03 0.02 -0.04 0.89 0.86 3dmpA1 VAL 167 H 0.03 0.56 0.35 -0.55 8.24 8.63 3dmpA1 VAL 167 HA 0.01 0.34 1.06 -0.75 4.13 4.79 3dmpA1 VAL 167 HB 0.02 -0.07 0.04 -0.04 2.12 2.07 3dmpA1 VAL 167 HG13 0.00 -0.04 -0.19 -0.04 0.97 0.70 3dmpA1 VAL 167 HG23 0.01 0.01 -0.23 -0.04 0.95 0.71 3dmpA1 ALA 168 H -0.02 0.56 0.35 -0.55 8.40 8.74 3dmpA1 ALA 168 HA -0.06 0.09 0.87 -0.75 4.34 4.49 3dmpA1 ALA 168 HB3 -0.13 0.04 -0.05 -0.04 1.41 1.23 3dmpA1 ALA 169 H -0.06 0.56 0.28 -0.55 8.40 8.64 3dmpA1 ALA 169 HA -0.02 0.22 0.61 -0.75 4.34 4.40 3dmpA1 ALA 169 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 3dmpA1 PRO 170 HA -0.07 0.09 0.44 -0.51 4.44 4.38 3dmpA1 PRO 170 HB2 0.13 0.01 0.02 -0.04 2.28 2.40 3dmpA1 PRO 170 HB3 0.28 0.04 0.08 -0.04 2.02 2.38 3dmpA1 PRO 170 HG2 0.10 0.23 0.13 -0.04 2.03 2.45 3dmpA1 PRO 170 HG3 0.12 0.10 0.07 -0.04 2.03 2.28 3dmpA1 PRO 170 HD2 0.05 0.00 -0.07 -0.04 3.68 3.62 3dmpA1 PRO 170 HD3 0.03 0.35 -0.05 -0.04 3.65 3.94 3dmpA1 GLU 171 H 0.02 0.11 -0.17 -0.55 8.60 8.01 3dmpA1 GLU 171 HA 0.02 0.12 0.48 -0.75 4.29 4.15 3dmpA1 GLU 171 HB2 -0.01 0.07 0.02 -0.04 2.09 2.13 3dmpA1 GLU 171 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 3dmpA1 GLU 171 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 3dmpA1 GLU 171 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 3dmpA1 GLY 172 H -0.08 0.05 -0.32 -0.55 8.43 7.53 3dmpA1 GLY 172 HA2 -0.17 0.27 -0.03 -0.51 4.01 3.57 3dmpA1 GLY 172 HA3 -0.13 0.12 -0.05 -0.51 4.01 3.43 3dmpA1 VAL 173 H -0.24 0.38 -0.21 -0.55 8.24 7.62 3dmpA1 VAL 173 HA -0.25 0.04 0.39 -0.75 4.13 3.56 3dmpA1 VAL 173 HB -1.09 0.06 0.05 -0.04 2.12 1.10 3dmpA1 VAL 173 HG13 -0.79 0.01 -0.11 -0.04 0.97 0.04 3dmpA1 VAL 173 HG23 -0.37 0.06 -0.10 -0.04 0.95 0.50 3dmpA1 GLN 174 H -0.13 0.44 -0.26 -0.55 8.47 7.97 3dmpA1 GLN 174 HA 0.12 0.06 0.39 -0.75 4.36 4.17 3dmpA1 GLN 174 HB2 0.18 0.06 0.12 -0.04 2.15 2.46 3dmpA1 GLN 174 HB3 0.02 0.09 0.16 -0.04 2.02 2.24 3dmpA1 GLN 174 HG2 0.06 -0.04 -0.01 -0.04 2.40 2.37 3dmpA1 GLN 174 HG3 0.03 -0.00 -0.15 -0.04 2.39 2.23 3dmpA1 GLN 174 HE21 0.13 0.06 -0.00 -0.04 6.97 7.12 3dmpA1 GLN 174 HE22 0.29 -0.02 -0.01 -0.04 7.69 7.91 3dmpA1 VAL 175 H -0.10 0.53 -0.08 -0.55 8.24 8.04 3dmpA1 VAL 175 HA -0.12 0.01 0.39 -0.75 4.13 3.65 3dmpA1 VAL 175 HB -0.28 0.15 0.26 -0.04 2.12 2.21 3dmpA1 VAL 175 HG13 -0.60 -0.03 -0.30 -0.04 0.97 -0.00 3dmpA1 VAL 175 HG23 -0.29 -0.00 0.07 -0.04 0.95 0.68 3dmpA1 PHE 176 H -0.02 0.47 -0.31 -0.55 8.34 7.92 3dmpA1 PHE 176 HA -0.14 -0.04 0.36 -0.75 4.62 4.05 3dmpA1 PHE 176 HB2 -0.23 -0.06 0.09 -0.04 3.15 2.92 3dmpA1 PHE 176 HB3 -0.20 0.14 0.16 -0.04 3.06 3.12 3dmpA1 PHE 176 HD2 -0.18 -0.04 -0.17 -0.04 7.28 6.84 3dmpA1 PHE 176 HE2 -0.19 0.17 -0.20 -0.04 7.38 7.11 3dmpA1 PHE 176 HZ -0.02 0.03 -0.21 -0.04 7.32 7.08 3dmpA1 GLN 177 H 0.05 0.66 -0.08 -0.55 8.47 8.55 3dmpA1 GLN 177 HA -0.10 0.14 0.16 -0.75 4.36 3.79 3dmpA1 GLN 177 HB2 0.10 -0.00 0.00 -0.04 2.15 2.21 3dmpA1 GLN 177 HB3 0.08 0.17 0.10 -0.04 2.02 2.34 3dmpA1 GLN 177 HG2 0.06 0.04 -0.27 -0.04 2.40 2.18 3dmpA1 GLN 177 HG3 0.05 -0.03 -0.11 -0.04 2.39 2.26 3dmpA1 GLN 177 HE21 0.25 0.20 0.06 -0.04 6.97 7.44 3dmpA1 GLN 177 HE22 0.14 -0.03 -0.02 -0.04 7.69 7.73 3dmpA1 ASP 178 H -0.07 0.54 -0.22 -0.55 8.40 8.10 3dmpA1 ASP 178 HA -0.06 0.02 0.54 -0.75 4.63 4.38 3dmpA1 ASP 178 HB2 -0.08 0.10 0.11 -0.04 2.71 2.81 3dmpA1 ASP 178 HB3 -0.06 -0.06 -0.03 -0.04 2.70 2.50 3dmpA1 ALA 179 H -0.26 0.38 -0.16 -0.55 8.40 7.81 3dmpA1 ALA 179 HA -0.30 0.01 0.56 -0.75 4.34 3.86 3dmpA1 ALA 179 HB3 -0.69 -0.00 0.09 -0.04 1.41 0.77 3dmpA1 HIS 180 H -0.41 0.46 -0.14 -0.55 8.41 7.78 3dmpA1 HIS 180 HA -0.15 0.17 0.91 -0.75 4.63 4.81 3dmpA1 HIS 180 HB2 -0.68 0.04 0.12 -0.04 3.26 2.70 3dmpA1 HIS 180 HB3 -0.22 -0.08 0.02 -0.04 3.20 2.88 3dmpA1 HIS 180 HD2 -0.85 -0.00 0.01 -0.04 6.97 6.08 3dmpA1 HIS 180 HE1 -0.06 -0.04 -0.12 -0.04 7.75 7.49 3dmpA1 PRO 181 HA -0.00 0.09 0.37 -0.51 4.44 4.39 3dmpA1 PRO 181 HB2 0.01 -0.04 0.01 -0.04 2.28 2.21 3dmpA1 PRO 181 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 3dmpA1 PRO 181 HG2 -0.00 -0.06 0.04 -0.04 2.03 1.96 3dmpA1 PRO 181 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 3dmpA1 PRO 181 HD2 -0.04 0.07 0.13 -0.04 3.68 3.81 3dmpA1 PRO 181 HD3 -0.08 0.32 -0.22 -0.04 3.65 3.63 3dmpA1 ASP 182 H 0.02 0.04 -0.49 -0.55 8.40 7.42 3dmpA1 ASP 182 HA 0.05 0.23 0.68 -0.75 4.63 4.84 3dmpA1 ASP 182 HB2 0.03 -0.05 0.02 -0.04 2.71 2.67 3dmpA1 ASP 182 HB3 0.04 -0.04 0.07 -0.04 2.70 2.74 3dmpA1 VAL 183 H 0.05 0.42 -0.26 -0.55 8.24 7.90 3dmpA1 VAL 183 HA 0.11 0.33 1.00 -0.75 4.13 4.82 3dmpA1 VAL 183 HB -0.01 0.01 0.04 -0.04 2.12 2.12 3dmpA1 VAL 183 HG13 0.25 0.04 -0.32 -0.04 0.97 0.90 3dmpA1 VAL 183 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.76 3dmpA1 LYS 184 H 0.15 0.31 0.19 -0.55 8.42 8.52 3dmpA1 LYS 184 HA 0.16 0.22 0.63 -0.75 4.32 4.57 3dmpA1 LYS 184 HB2 0.16 0.07 0.22 -0.04 1.87 2.28 3dmpA1 LYS 184 HB3 -0.14 -0.05 -0.04 -0.04 1.79 1.52 3dmpA1 LYS 184 HG2 0.27 -0.00 -0.01 -0.04 1.46 1.68 3dmpA1 LYS 184 HG3 0.18 -0.00 0.00 -0.04 1.46 1.60 3dmpA1 LYS 184 HD2 0.10 0.07 0.03 -0.04 1.69 1.85 3dmpA1 LYS 184 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.66 3dmpA1 LYS 184 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 3dmpA1 LYS 184 HE3 0.14 0.00 -0.02 -0.04 2.99 3.07 3dmpA1 LEU 185 H 0.03 0.67 0.40 -0.55 8.37 8.92 3dmpA1 LEU 185 HA 0.07 0.20 0.98 -0.75 4.35 4.84 3dmpA1 LEU 185 HB2 -0.41 0.03 -0.05 -0.04 1.64 1.16 3dmpA1 LEU 185 HB3 -0.15 0.01 0.14 -0.04 1.64 1.60 3dmpA1 LEU 185 HG -0.18 -0.02 -0.36 -0.04 1.64 1.04 3dmpA1 LEU 185 HD13 -0.33 0.01 -0.19 -0.04 0.93 0.37 3dmpA1 LEU 185 HD23 -0.60 -0.04 -0.12 -0.04 0.89 0.09 3dmpA1 TYR 186 H 0.22 0.76 0.38 -0.55 8.29 9.10 3dmpA1 TYR 186 HA 0.15 0.23 1.08 -0.75 4.56 5.26 3dmpA1 TYR 186 HB2 0.04 -0.02 0.13 -0.04 3.06 3.17 3dmpA1 TYR 186 HB3 0.05 -0.00 -0.02 -0.04 2.98 2.96 3dmpA1 TYR 186 HD2 0.06 0.03 -0.11 -0.04 7.15 7.09 3dmpA1 TYR 186 HE2 -0.19 0.01 -0.10 -0.04 6.85 6.53 3dmpA1 VAL 187 H 0.18 0.64 0.42 -0.55 8.24 8.92 3dmpA1 VAL 187 HA 0.07 0.38 0.90 -0.75 4.13 4.73 3dmpA1 VAL 187 HB 0.01 0.02 -0.34 -0.04 2.12 1.77 3dmpA1 VAL 187 HG13 0.02 -0.04 -0.40 -0.04 0.97 0.51 3dmpA1 VAL 187 HG23 -0.01 -0.02 -0.38 -0.04 0.95 0.50 3dmpA1 ALA 188 H 0.04 0.43 0.33 -0.55 8.40 8.65 3dmpA1 ALA 188 HA 0.06 0.19 0.95 -0.75 4.34 4.78 3dmpA1 ALA 188 HB3 0.03 0.01 0.17 -0.04 1.41 1.57 3dmpA1 SER 189 H 0.03 0.40 0.25 -0.55 8.46 8.59 3dmpA1 SER 189 HA 0.03 0.13 0.43 -0.75 4.49 4.33 3dmpA1 SER 189 HB2 0.02 0.14 -0.10 -0.04 3.95 3.97 3dmpA1 SER 189 HB3 0.02 -0.08 -0.05 -0.04 3.93 3.77 3dmpA1 LEU 190 H 0.03 0.22 0.00 -0.55 8.37 8.07 3dmpA1 LEU 190 HA -0.01 0.16 0.88 -0.75 4.35 4.63 3dmpA1 LEU 190 HB2 0.02 -0.02 0.01 -0.04 1.64 1.61 3dmpA1 LEU 190 HB3 0.04 -0.02 0.17 -0.04 1.64 1.79 3dmpA1 LEU 190 HG 0.06 0.25 -0.07 -0.04 1.64 1.83 3dmpA1 LEU 190 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.67 3dmpA1 LEU 190 HD23 0.18 -0.02 -0.03 -0.04 0.89 0.98 3dmpA1 ASP 191 H -0.00 0.21 0.01 -0.55 8.40 8.07 3dmpA1 ASP 191 HA 0.01 0.12 0.63 -0.75 4.63 4.64 3dmpA1 ASP 191 HB2 -0.02 -0.03 -0.07 -0.04 2.71 2.56 3dmpA1 ASP 191 HB3 -0.03 0.08 0.01 -0.04 2.70 2.71 3dmpA1 SER 192 H -0.02 0.43 0.39 -0.55 8.46 8.71 3dmpA1 SER 192 HA 0.08 0.26 0.70 -0.75 4.49 4.78 3dmpA1 SER 192 HB2 0.16 -0.01 0.08 -0.04 3.95 4.14 3dmpA1 SER 192 HB3 0.09 -0.01 0.06 -0.04 3.93 4.04 3dmpA1 HIS 193 H -0.18 0.32 0.30 -0.55 8.41 8.31 3dmpA1 HIS 193 HA 0.03 0.04 0.66 -0.75 4.63 4.60 3dmpA1 HIS 193 HB2 0.03 0.01 0.15 -0.04 3.26 3.41 3dmpA1 HIS 193 HB3 0.03 0.17 -0.19 -0.04 3.20 3.16 3dmpA1 HIS 193 HD2 0.04 0.26 -0.33 -0.04 6.97 6.89 3dmpA1 HIS 193 HE1 0.02 0.01 -0.08 -0.04 7.75 7.66 3dmpA1 LEU 194 H 0.14 0.17 0.18 -0.55 8.37 8.31 3dmpA1 LEU 194 HA 0.02 0.25 0.84 -0.75 4.35 4.71 3dmpA1 LEU 194 HB2 0.06 0.02 0.09 -0.04 1.64 1.77 3dmpA1 LEU 194 HB3 0.05 0.05 -0.01 -0.04 1.64 1.68 3dmpA1 LEU 194 HG 0.02 -0.12 -0.11 -0.04 1.64 1.39 3dmpA1 LEU 194 HD13 0.01 0.03 -0.15 -0.04 0.93 0.79 3dmpA1 LEU 194 HD23 0.02 0.00 -0.36 -0.04 0.89 0.51 3dmpA1 ASP 195 H 0.09 0.39 0.15 -0.55 8.40 8.48 3dmpA1 ASP 195 HA 0.16 0.26 0.79 -0.75 4.63 5.09 3dmpA1 ASP 195 HB2 0.15 -0.04 0.19 -0.04 2.71 2.97 3dmpA1 ASP 195 HB3 0.13 0.11 0.03 -0.04 2.70 2.93 3dmpA1 ASP 196 H 0.12 0.18 0.15 -0.55 8.40 8.30 3dmpA1 ASP 196 HA -0.02 0.17 0.38 -0.75 4.63 4.41 3dmpA1 ASP 196 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 3dmpA1 ASP 196 HB3 -0.16 0.07 0.08 -0.04 2.70 2.65 3dmpA1 HIS 197 H 0.19 -0.00 -0.20 -0.55 8.41 7.85 3dmpA1 HIS 197 HA -0.05 0.26 0.65 -0.75 4.63 4.74 3dmpA1 HIS 197 HB2 0.08 -0.07 0.04 -0.04 3.26 3.28 3dmpA1 HIS 197 HB3 -0.11 0.05 0.14 -0.04 3.20 3.24 3dmpA1 HIS 197 HD2 0.07 -0.09 0.01 -0.04 6.97 6.91 3dmpA1 HIS 197 HE1 0.03 0.04 -0.02 -0.04 7.75 7.75 3dmpA1 ALA 198 H 0.01 0.36 -0.65 -0.55 8.40 7.57 3dmpA1 ALA 198 HA 0.00 0.11 0.19 -0.75 4.34 3.89 3dmpA1 ALA 198 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 3dmpA1 TYR 199 H 0.08 -0.05 -0.34 -0.55 8.29 7.42 3dmpA1 TYR 199 HA 0.03 0.11 0.74 -0.75 4.56 4.69 3dmpA1 TYR 199 HB2 0.04 -0.09 -0.03 -0.04 3.06 2.94 3dmpA1 TYR 199 HB3 0.01 0.13 -0.08 -0.04 2.98 3.00 3dmpA1 TYR 199 HD2 0.03 -0.04 -0.02 -0.04 7.15 7.08 3dmpA1 TYR 199 HE2 -0.00 -0.03 0.00 -0.04 6.85 6.78 3dmpA1 ILE 200 H 0.16 0.09 0.11 -0.55 8.25 8.06 3dmpA1 ILE 200 HA -0.00 0.20 0.57 -0.75 4.18 4.19 3dmpA1 ILE 200 HB 0.03 -0.08 0.04 -0.04 1.89 1.84 3dmpA1 ILE 200 HG12 0.01 0.06 -0.10 -0.04 1.49 1.41 3dmpA1 ILE 200 HG13 0.05 -0.06 -0.02 -0.04 1.21 1.15 3dmpA1 ILE 200 HG23 -0.02 0.00 -0.27 -0.04 0.93 0.60 3dmpA1 ILE 200 HD13 0.01 -0.02 -0.42 -0.04 0.88 0.41 3dmpA1 VAL 201 H -0.17 0.59 0.29 -0.55 8.24 8.39 3dmpA1 VAL 201 HA -0.09 0.23 0.66 -0.75 4.13 4.18 3dmpA1 VAL 201 HB -0.93 -0.00 0.05 -0.04 2.12 1.21 3dmpA1 VAL 201 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 3dmpA1 VAL 201 HG23 -0.06 0.03 -0.21 -0.04 0.95 0.67 3dmpA1 PRO 202 HA -0.04 0.05 0.37 -0.51 4.44 4.31 3dmpA1 PRO 202 HB2 -0.01 0.16 -0.03 -0.04 2.28 2.36 3dmpA1 PRO 202 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 3dmpA1 PRO 202 HG2 0.00 0.09 0.09 -0.04 2.03 2.18 3dmpA1 PRO 202 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3dmpA1 PRO 202 HD2 -0.02 0.02 0.26 -0.04 3.68 3.90 3dmpA1 PRO 202 HD3 -0.02 0.11 0.59 -0.04 3.65 4.29 3dmpA1 GLY 203 H -0.02 0.05 -0.20 -0.55 8.43 7.72 3dmpA1 GLY 203 HA2 0.00 -0.03 0.16 -0.51 4.01 3.64 3dmpA1 GLY 203 HA3 -0.00 0.08 0.11 -0.51 4.01 3.69 3dmpA1 LEU 204 H 0.02 -0.06 0.20 -0.55 8.37 7.99 3dmpA1 LEU 204 HA 0.04 0.35 0.92 -0.75 4.35 4.90 3dmpA1 LEU 204 HB2 0.10 -0.09 -0.08 -0.04 1.64 1.52 3dmpA1 LEU 204 HB3 0.22 0.12 -0.05 -0.04 1.64 1.89 3dmpA1 LEU 204 HG 0.04 -0.17 -0.29 -0.04 1.64 1.19 3dmpA1 LEU 204 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 3dmpA1 LEU 204 HD23 0.04 0.07 -0.25 -0.04 0.89 0.71 3dmpA1 GLY 205 H -0.06 -0.04 0.17 -0.55 8.43 7.96 3dmpA1 GLY 205 HA2 -0.28 0.03 0.31 -0.51 4.01 3.55 3dmpA1 GLY 205 HA3 -0.17 0.29 0.84 -0.51 4.01 4.45 3dmpA1 ASP 206 H -0.27 0.23 0.13 -0.55 8.40 7.94 3dmpA1 ASP 206 HA 0.06 0.06 0.76 -0.75 4.63 4.76 3dmpA1 ASP 206 HB2 -0.12 0.08 0.14 -0.04 2.71 2.76 3dmpA1 ASP 206 HB3 -0.07 0.03 0.20 -0.04 2.70 2.82 3dmpA1 ALA 207 H 0.07 0.17 0.17 -0.55 8.40 8.26 3dmpA1 ALA 207 HA -0.03 0.21 0.29 -0.75 4.34 4.06 3dmpA1 ALA 207 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 3dmpA1 GLY 208 H 0.05 0.08 0.04 -0.55 8.43 8.05 3dmpA1 GLY 208 HA2 -0.13 0.08 0.42 -0.51 4.01 3.86 3dmpA1 GLY 208 HA3 0.14 0.06 0.29 -0.51 4.01 3.99 3dmpA1 ASP 209 H -0.02 0.01 -0.48 -0.55 8.40 7.36 3dmpA1 ASP 209 HA 0.01 0.04 0.34 -0.75 4.63 4.27 3dmpA1 ASP 209 HB2 -0.08 0.05 0.12 -0.04 2.71 2.76 3dmpA1 ASP 209 HB3 -0.08 0.10 -0.03 -0.04 2.70 2.65 3dmpA1 ARG 210 H -0.25 0.37 -0.07 -0.55 8.46 7.96 3dmpA1 ARG 210 HA -0.31 0.10 0.55 -0.75 4.34 3.92 3dmpA1 ARG 210 HB2 -0.83 -0.02 0.10 -0.04 1.90 1.10 3dmpA1 ARG 210 HB3 -1.24 0.06 0.05 -0.04 1.80 0.62 3dmpA1 ARG 210 HG2 -0.31 -0.01 0.02 -0.04 1.67 1.33 3dmpA1 ARG 210 HG3 -0.29 -0.03 0.06 -0.04 1.67 1.37 3dmpA1 ARG 210 HD2 -0.21 -0.09 0.08 -0.04 3.22 2.96 3dmpA1 ARG 210 HD3 -0.35 0.03 -0.03 -0.04 3.22 2.84 3dmpA1 LEU 211 H -0.37 0.63 -0.00 -0.55 8.37 8.08 3dmpA1 LEU 211 HA -0.11 0.10 0.66 -0.75 4.35 4.24 3dmpA1 LEU 211 HB2 -1.16 -0.00 0.07 -0.04 1.64 0.51 3dmpA1 LEU 211 HB3 -0.67 -0.03 0.03 -0.04 1.64 0.93 3dmpA1 LEU 211 HG 0.05 0.03 0.02 -0.04 1.64 1.70 3dmpA1 LEU 211 HD13 -0.19 -0.05 -0.02 -0.04 0.93 0.63 3dmpA1 LEU 211 HD23 0.14 0.00 -0.01 -0.04 0.89 0.98 3dmpA1 PHE 212 H -0.16 0.24 -0.34 -0.55 8.34 7.53 3dmpA1 PHE 212 HA 0.01 0.21 0.85 -0.75 4.62 4.93 3dmpA1 PHE 212 HB2 -0.00 0.08 0.04 -0.04 3.15 3.23 3dmpA1 PHE 212 HB3 0.00 -0.05 0.11 -0.04 3.06 3.09 3dmpA1 PHE 212 HD2 0.03 0.06 -0.08 -0.04 7.28 7.25 3dmpA1 PHE 212 HE2 0.05 -0.07 -0.05 -0.04 7.38 7.27 3dmpA1 PHE 212 HZ 0.06 0.01 -0.23 -0.04 7.32 7.12 3dmpA1 GLY 213 H -0.01 0.34 -0.12 -0.55 8.43 8.09 3dmpA1 GLY 213 HA2 -0.02 0.06 0.25 -0.51 4.01 3.79 3dmpA1 GLY 213 HA3 0.03 0.07 0.45 -0.51 4.01 4.05