============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 18 0.900 -13.129 -0.703 3.374 -99.200 -91.000 PHE 52 1.000 -0.198 12.951 1.690 -99.200 -91.000 PHE 54 1.000 8.162 8.584 -6.025 -99.200 -91.000 PHE 55 1.000 2.807 10.109 -7.588 -99.200 -91.000 TYR 62 0.840 -1.727 9.924 -3.599 -99.200 -91.000 TYR 66 0.840 -5.985 3.319 -5.073 -99.200 -91.000 PHE 71 1.000 -6.778 -2.173 -14.983 -99.200 -91.000 PHE 82 1.000 -3.049 -13.297 -4.677 -99.200 -91.000 HIS 94 0.900 10.962 -1.320 -5.618 -99.200 -91.000 TRP 111 1.040 9.838 -11.439 -7.671 -99.200 -91.000 TRP6 111 1.020 9.669 -9.097 -7.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmeA9 GLY 1 HA2 0.00 -0.09 0.18 -0.51 4.01 3.59 2dmeA9 GLY 1 HA3 0.00 -0.05 0.10 -0.51 4.01 3.55 2dmeA9 SER 2 H 0.00 0.08 0.03 -0.55 8.46 8.02 2dmeA9 SER 2 HA 0.00 0.02 0.40 -0.75 4.49 4.16 2dmeA9 SER 2 HB2 0.00 0.06 -0.04 -0.04 3.95 3.94 2dmeA9 SER 2 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 2dmeA9 SER 3 H 0.01 0.11 0.22 -0.55 8.46 8.25 2dmeA9 SER 3 HA 0.01 -0.00 0.38 -0.75 4.49 4.12 2dmeA9 SER 3 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2dmeA9 SER 3 HB3 0.01 0.03 0.18 -0.04 3.93 4.11 2dmeA9 GLY 4 H 0.01 0.18 0.29 -0.55 8.43 8.36 2dmeA9 GLY 4 HA2 0.01 0.03 0.42 -0.51 4.01 3.96 2dmeA9 GLY 4 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 2dmeA9 SER 5 H 0.01 0.17 0.14 -0.55 8.46 8.23 2dmeA9 SER 5 HA 0.01 0.11 0.78 -0.75 4.49 4.64 2dmeA9 SER 5 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2dmeA9 SER 5 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 2dmeA9 SER 6 H 0.02 0.14 0.15 -0.55 8.46 8.22 2dmeA9 SER 6 HA 0.01 -0.05 0.32 -0.75 4.49 4.03 2dmeA9 SER 6 HB2 0.01 0.11 -0.12 -0.04 3.95 3.92 2dmeA9 SER 6 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 2dmeA9 GLY 7 H 0.00 -0.06 -0.56 -0.55 8.43 7.27 2dmeA9 GLY 7 HA2 -0.00 0.26 0.78 -0.51 4.01 4.54 2dmeA9 GLY 7 HA3 0.00 0.07 0.19 -0.51 4.01 3.76 2dmeA9 SER 8 H -0.00 0.21 -0.01 -0.55 8.46 8.11 2dmeA9 SER 8 HA -0.02 0.23 0.85 -0.75 4.49 4.80 2dmeA9 SER 8 HB2 -0.01 0.06 -0.06 -0.04 3.95 3.90 2dmeA9 SER 8 HB3 -0.01 0.06 0.12 -0.04 3.93 4.05 2dmeA9 ALA 9 H -0.02 0.15 -0.27 -0.55 8.40 7.71 2dmeA9 ALA 9 HA -0.04 0.16 0.46 -0.75 4.34 4.17 2dmeA9 ALA 9 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2dmeA9 ASP 10 H -0.08 0.16 -0.04 -0.55 8.40 7.89 2dmeA9 ASP 10 HA -0.18 0.07 0.32 -0.75 4.63 4.09 2dmeA9 ASP 10 HB2 -0.05 0.04 -0.02 -0.04 2.71 2.63 2dmeA9 ASP 10 HB3 -0.08 0.07 0.03 -0.04 2.70 2.68 2dmeA9 GLN 11 H -0.05 0.04 -0.51 -0.55 8.47 7.41 2dmeA9 GLN 11 HA -0.04 0.04 0.31 -0.75 4.36 3.91 2dmeA9 GLN 11 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.07 2dmeA9 GLN 11 HB3 -0.02 0.16 0.01 -0.04 2.02 2.13 2dmeA9 GLN 11 HG2 -0.02 0.00 -0.06 -0.04 2.40 2.28 2dmeA9 GLN 11 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.33 2dmeA9 GLN 11 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.87 2dmeA9 GLN 11 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 2dmeA9 ILE 12 H -0.04 0.37 -0.23 -0.55 8.25 7.80 2dmeA9 ILE 12 HA -0.01 0.02 0.40 -0.75 4.18 3.83 2dmeA9 ILE 12 HB -0.03 0.09 0.24 -0.04 1.89 2.15 2dmeA9 ILE 12 HG12 0.01 -0.03 0.06 -0.04 1.49 1.49 2dmeA9 ILE 12 HG13 -0.01 0.17 0.18 -0.04 1.21 1.50 2dmeA9 ILE 12 HG23 0.05 -0.03 -0.07 -0.04 0.93 0.85 2dmeA9 ILE 12 HD13 0.00 -0.04 0.01 -0.04 0.88 0.81 2dmeA9 ARG 13 H -0.09 0.41 -0.07 -0.55 8.46 8.16 2dmeA9 ARG 13 HA -0.05 0.01 0.38 -0.75 4.34 3.93 2dmeA9 ARG 13 HB2 -0.17 0.06 0.13 -0.04 1.90 1.89 2dmeA9 ARG 13 HB3 -0.11 -0.02 -0.01 -0.04 1.80 1.62 2dmeA9 ARG 13 HG2 -0.08 -0.01 -0.00 -0.04 1.67 1.53 2dmeA9 ARG 13 HG3 -0.28 0.07 -0.03 -0.04 1.67 1.40 2dmeA9 ARG 13 HD2 -0.45 0.03 -0.06 -0.04 3.22 2.70 2dmeA9 ARG 13 HD3 -1.45 -0.01 -0.07 -0.04 3.22 1.65 2dmeA9 GLN 14 H -0.08 0.68 -0.03 -0.55 8.47 8.50 2dmeA9 GLN 14 HA -0.04 -0.03 0.33 -0.75 4.36 3.87 2dmeA9 GLN 14 HB2 -0.04 -0.00 0.07 -0.04 2.15 2.14 2dmeA9 GLN 14 HB3 -0.03 0.15 0.12 -0.04 2.02 2.21 2dmeA9 GLN 14 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 2dmeA9 GLN 14 HG3 -0.02 -0.01 -0.03 -0.04 2.39 2.29 2dmeA9 GLN 14 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2dmeA9 GLN 14 HE22 0.05 -0.02 -0.08 -0.04 7.69 7.60 2dmeA9 SER 15 H -0.04 0.51 -0.32 -0.55 8.46 8.06 2dmeA9 SER 15 HA -0.01 -0.04 0.39 -0.75 4.49 4.07 2dmeA9 SER 15 HB2 -0.02 -0.00 0.12 -0.04 3.95 4.01 2dmeA9 SER 15 HB3 -0.02 0.24 0.19 -0.04 3.93 4.30 2dmeA9 VAL 16 H -0.11 0.46 -0.07 -0.55 8.24 7.98 2dmeA9 VAL 16 HA -0.28 -0.04 0.35 -0.75 4.13 3.40 2dmeA9 VAL 16 HB -0.27 0.13 0.17 -0.04 2.12 2.11 2dmeA9 VAL 16 HG13 -1.06 -0.04 -0.03 -0.04 0.97 -0.19 2dmeA9 VAL 16 HG23 -0.36 0.04 0.07 -0.04 0.95 0.65 2dmeA9 ARG 17 H -0.07 0.45 -0.29 -0.55 8.46 8.00 2dmeA9 ARG 17 HA -0.02 0.01 0.31 -0.75 4.34 3.89 2dmeA9 ARG 17 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 2dmeA9 ARG 17 HB3 -0.00 -0.06 -0.06 -0.04 1.80 1.64 2dmeA9 ARG 17 HG2 -0.03 -0.00 -0.05 -0.04 1.67 1.54 2dmeA9 ARG 17 HG3 -0.04 0.10 -0.05 -0.04 1.67 1.64 2dmeA9 ARG 17 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2dmeA9 ARG 17 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 2dmeA9 HIS 18 H 0.10 0.40 0.02 -0.55 8.41 8.38 2dmeA9 HIS 18 HA 0.00 -0.03 0.34 -0.75 4.63 4.19 2dmeA9 HIS 18 HB2 -0.01 0.01 0.13 -0.04 3.26 3.35 2dmeA9 HIS 18 HB3 0.00 0.07 0.16 -0.04 3.20 3.38 2dmeA9 HIS 18 HD2 0.01 0.01 -0.32 -0.04 6.97 6.63 2dmeA9 HIS 18 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 2dmeA9 SER 19 H 0.17 0.57 -0.10 -0.55 8.46 8.55 2dmeA9 SER 19 HA 0.17 -0.03 0.33 -0.75 4.49 4.21 2dmeA9 SER 19 HB2 0.22 0.14 0.11 -0.04 3.95 4.38 2dmeA9 SER 19 HB3 0.18 -0.05 0.02 -0.04 3.93 4.03 2dmeA9 LEU 20 H 0.10 0.61 -0.21 -0.55 8.37 8.33 2dmeA9 LEU 20 HA 0.10 -0.04 0.47 -0.75 4.35 4.12 2dmeA9 LEU 20 HB2 0.04 0.24 0.31 -0.04 1.64 2.20 2dmeA9 LEU 20 HB3 0.06 -0.09 0.07 -0.04 1.64 1.65 2dmeA9 LEU 20 HG 0.23 0.15 0.11 -0.04 1.64 2.09 2dmeA9 LEU 20 HD13 0.04 -0.04 0.00 -0.04 0.93 0.89 2dmeA9 LEU 20 HD23 0.21 -0.03 0.02 -0.04 0.89 1.05 2dmeA9 LYS 21 H -0.01 0.63 0.09 -0.55 8.42 8.57 2dmeA9 LYS 21 HA -0.02 -0.04 0.28 -0.75 4.32 3.79 2dmeA9 LYS 21 HB2 -0.06 0.00 0.03 -0.04 1.87 1.80 2dmeA9 LYS 21 HB3 -0.18 0.09 0.03 -0.04 1.79 1.69 2dmeA9 LYS 21 HG2 -0.09 0.01 -0.09 -0.04 1.46 1.24 2dmeA9 LYS 21 HG3 -0.04 -0.08 -0.14 -0.04 1.46 1.15 2dmeA9 LYS 21 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 2dmeA9 LYS 21 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.52 2dmeA9 LYS 21 HE2 -0.20 0.03 -0.05 -0.04 2.99 2.73 2dmeA9 LYS 21 HE3 -0.15 0.01 -0.07 -0.04 2.99 2.74 2dmeA9 ASP 22 H -0.04 0.60 -0.53 -0.55 8.40 7.88 2dmeA9 ASP 22 HA -0.07 -0.02 0.41 -0.75 4.63 4.20 2dmeA9 ASP 22 HB2 0.04 0.01 0.02 -0.04 2.71 2.74 2dmeA9 ASP 22 HB3 0.04 0.16 0.13 -0.04 2.70 2.99 2dmeA9 ILE 23 H 0.00 0.51 -0.00 -0.55 8.25 8.21 2dmeA9 ILE 23 HA -0.04 0.07 0.54 -0.75 4.18 3.99 2dmeA9 ILE 23 HB 0.01 0.08 0.25 -0.04 1.89 2.19 2dmeA9 ILE 23 HG12 -0.04 0.00 0.02 -0.04 1.49 1.43 2dmeA9 ILE 23 HG13 -0.00 0.05 0.06 -0.04 1.21 1.28 2dmeA9 ILE 23 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.56 2dmeA9 ILE 23 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 2dmeA9 LEU 24 H 0.01 0.54 0.11 -0.55 8.37 8.48 2dmeA9 LEU 24 HA 0.02 0.01 0.32 -0.75 4.35 3.96 2dmeA9 LEU 24 HB2 0.02 0.06 0.02 -0.04 1.64 1.70 2dmeA9 LEU 24 HB3 0.06 -0.03 0.09 -0.04 1.64 1.72 2dmeA9 LEU 24 HG 0.05 0.05 0.08 -0.04 1.64 1.78 2dmeA9 LEU 24 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2dmeA9 LEU 24 HD23 0.13 -0.00 0.04 -0.04 0.89 1.01 2dmeA9 MET 25 H -0.03 0.18 -1.20 -0.55 8.47 6.87 2dmeA9 MET 25 HA -0.02 0.03 0.59 -0.75 4.52 4.36 2dmeA9 MET 25 HB2 -0.04 0.22 0.23 -0.04 2.15 2.52 2dmeA9 MET 25 HB3 -0.03 -0.07 0.01 -0.04 2.03 1.89 2dmeA9 MET 25 HG2 -0.03 -0.10 0.02 -0.04 2.63 2.48 2dmeA9 MET 25 HG3 -0.07 -0.04 -0.03 -0.04 2.56 2.38 2dmeA9 MET 25 HE3 -0.02 -0.02 0.04 -0.04 2.10 2.06 2dmeA9 LYS 26 H -0.05 0.50 0.15 -0.55 8.42 8.47 2dmeA9 LYS 26 HA -0.05 0.03 0.47 -0.75 4.32 4.02 2dmeA9 LYS 26 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.87 2dmeA9 LYS 26 HB3 -0.04 0.03 0.20 -0.04 1.79 1.94 2dmeA9 LYS 26 HG2 -0.06 -0.05 0.08 -0.04 1.46 1.39 2dmeA9 LYS 26 HG3 -0.09 0.23 0.19 -0.04 1.46 1.76 2dmeA9 LYS 26 HD2 -0.13 0.03 -0.16 -0.04 1.69 1.39 2dmeA9 LYS 26 HD3 -0.11 -0.03 -0.44 -0.04 1.68 1.06 2dmeA9 LYS 26 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.87 2dmeA9 LYS 26 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 2dmeA9 ARG 27 H -0.12 0.46 -0.37 -0.55 8.46 7.88 2dmeA9 ARG 27 HA -0.33 0.11 0.56 -0.75 4.34 3.93 2dmeA9 ARG 27 HB2 -0.30 -0.04 -0.02 -0.04 1.90 1.50 2dmeA9 ARG 27 HB3 -1.21 -0.04 -0.04 -0.04 1.80 0.46 2dmeA9 ARG 27 HG2 -0.18 0.14 -0.07 -0.04 1.67 1.52 2dmeA9 ARG 27 HG3 -0.22 -0.02 -0.17 -0.04 1.67 1.22 2dmeA9 ARG 27 HD2 -0.29 -0.04 -0.07 -0.04 3.22 2.78 2dmeA9 ARG 27 HD3 -0.18 0.03 -0.07 -0.04 3.22 2.96 2dmeA9 LEU 28 H -0.06 0.32 -0.25 -0.55 8.37 7.84 2dmeA9 LEU 28 HA 0.17 0.00 0.52 -0.75 4.35 4.29 2dmeA9 LEU 28 HB2 0.10 -0.12 0.05 -0.04 1.64 1.64 2dmeA9 LEU 28 HB3 0.10 0.18 0.20 -0.04 1.64 2.08 2dmeA9 LEU 28 HG 0.00 0.11 0.26 -0.04 1.64 1.97 2dmeA9 LEU 28 HD13 0.02 -0.01 -0.26 -0.04 0.93 0.64 2dmeA9 LEU 28 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.79 2dmeA9 THR 29 H -0.02 0.60 0.00 -0.55 8.28 8.31 2dmeA9 THR 29 HA 0.00 0.05 0.38 -0.75 4.39 4.06 2dmeA9 THR 29 HB -0.02 0.09 0.15 -0.04 4.32 4.50 2dmeA9 THR 29 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.04 2dmeA9 ASP 30 H -0.05 0.08 -0.66 -0.55 8.40 7.22 2dmeA9 ASP 30 HA -0.02 0.02 0.55 -0.75 4.63 4.43 2dmeA9 ASP 30 HB2 -0.06 0.07 0.12 -0.04 2.71 2.80 2dmeA9 ASP 30 HB3 -0.08 0.04 0.13 -0.04 2.70 2.74 2dmeA9 SER 31 H -0.01 0.29 -0.06 -0.55 8.46 8.14 2dmeA9 SER 31 HA 0.06 0.00 0.37 -0.75 4.49 4.16 2dmeA9 SER 31 HB2 0.19 -0.18 0.15 -0.04 3.95 4.06 2dmeA9 SER 31 HB3 0.24 0.06 0.16 -0.04 3.93 4.35 2dmeA9 ASN 32 H 0.07 0.07 0.09 -0.55 8.53 8.21 2dmeA9 ASN 32 HA 0.03 0.26 0.65 -0.75 4.76 4.94 2dmeA9 ASN 32 HB2 0.03 -0.05 0.19 -0.04 2.88 3.00 2dmeA9 ASN 32 HB3 0.02 -0.03 0.21 -0.04 2.79 2.95 2dmeA9 ASN 32 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 2dmeA9 ASN 32 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2dmeA9 LEU 33 H 0.05 0.56 -0.63 -0.55 8.37 7.81 2dmeA9 LEU 33 HA 0.02 0.09 0.89 -0.75 4.35 4.60 2dmeA9 LEU 33 HB2 0.09 0.20 0.09 -0.04 1.64 1.98 2dmeA9 LEU 33 HB3 0.04 -0.12 -0.03 -0.04 1.64 1.50 2dmeA9 LEU 33 HG 0.07 -0.06 -0.20 -0.04 1.64 1.41 2dmeA9 LEU 33 HD13 0.13 -0.00 -0.04 -0.04 0.93 0.97 2dmeA9 LEU 33 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.81 2dmeA9 LYS 34 H 0.01 0.17 0.07 -0.55 8.42 8.11 2dmeA9 LYS 34 HA 0.01 0.26 0.72 -0.75 4.32 4.56 2dmeA9 LYS 34 HB2 0.01 0.02 0.00 -0.04 1.87 1.86 2dmeA9 LYS 34 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 2dmeA9 LYS 34 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 2dmeA9 LYS 34 HG3 0.00 -0.01 0.11 -0.04 1.46 1.52 2dmeA9 LYS 34 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 2dmeA9 LYS 34 HD3 0.01 0.11 -0.04 -0.04 1.68 1.71 2dmeA9 LYS 34 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 2dmeA9 LYS 34 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.90 2dmeA9 VAL 35 H 0.01 0.07 -0.55 -0.55 8.24 7.23 2dmeA9 VAL 35 HA -0.00 0.09 0.46 -0.75 4.13 3.93 2dmeA9 VAL 35 HB 0.00 0.02 0.04 -0.04 2.12 2.15 2dmeA9 VAL 35 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 2dmeA9 VAL 35 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.77 2dmeA9 PRO 36 HA -0.00 0.13 0.46 -0.51 4.44 4.52 2dmeA9 PRO 36 HB2 -0.00 -0.16 0.05 -0.04 2.28 2.13 2dmeA9 PRO 36 HB3 -0.00 0.13 0.14 -0.04 2.02 2.25 2dmeA9 PRO 36 HG2 -0.00 -0.16 0.15 -0.04 2.03 1.97 2dmeA9 PRO 36 HG3 -0.00 0.11 0.11 -0.04 2.03 2.21 2dmeA9 PRO 36 HD2 -0.00 0.10 0.24 -0.04 3.68 3.98 2dmeA9 PRO 36 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 2dmeA9 GLU 37 H -0.00 0.21 0.17 -0.55 8.60 8.44 2dmeA9 GLU 37 HA -0.01 0.14 0.32 -0.75 4.29 3.98 2dmeA9 GLU 37 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 2dmeA9 GLU 37 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 2dmeA9 GLU 37 HG2 -0.02 -0.05 -0.22 -0.04 2.34 2.01 2dmeA9 GLU 37 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 2dmeA9 GLU 38 H -0.00 0.05 -0.44 -0.55 8.60 7.65 2dmeA9 GLU 38 HA -0.01 0.02 0.36 -0.75 4.29 3.91 2dmeA9 GLU 38 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 2dmeA9 GLU 38 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 2dmeA9 GLU 38 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 2dmeA9 GLU 38 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 2dmeA9 LYS 39 H -0.00 0.27 -0.18 -0.55 8.42 7.95 2dmeA9 LYS 39 HA -0.00 -0.00 0.31 -0.75 4.32 3.87 2dmeA9 LYS 39 HB2 -0.00 -0.04 0.12 -0.04 1.87 1.91 2dmeA9 LYS 39 HB3 0.00 0.14 0.04 -0.04 1.79 1.93 2dmeA9 LYS 39 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.35 2dmeA9 LYS 39 HG3 0.00 -0.03 -0.35 -0.04 1.46 1.04 2dmeA9 LYS 39 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.62 2dmeA9 LYS 39 HD3 -0.02 0.39 0.09 -0.04 1.68 2.11 2dmeA9 LYS 39 HE2 -0.02 0.14 0.02 -0.04 2.99 3.09 2dmeA9 LYS 39 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.82 2dmeA9 ALA 40 H 0.00 0.27 -0.25 -0.55 8.40 7.87 2dmeA9 ALA 40 HA 0.02 0.02 0.32 -0.75 4.34 3.94 2dmeA9 ALA 40 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 2dmeA9 ALA 41 H -0.01 0.38 -0.17 -0.55 8.40 8.05 2dmeA9 ALA 41 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 2dmeA9 ALA 41 HB3 -0.02 0.00 0.11 -0.04 1.41 1.47 2dmeA9 LYS 42 H -0.00 0.62 0.10 -0.55 8.42 8.58 2dmeA9 LYS 42 HA 0.00 -0.05 0.32 -0.75 4.32 3.84 2dmeA9 LYS 42 HB2 -0.00 0.13 0.04 -0.04 1.87 2.00 2dmeA9 LYS 42 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.71 2dmeA9 LYS 42 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 2dmeA9 LYS 42 HG3 -0.00 0.10 0.00 -0.04 1.46 1.52 2dmeA9 LYS 42 HD2 -0.00 -0.10 -0.12 -0.04 1.69 1.43 2dmeA9 LYS 42 HD3 -0.00 0.05 -0.12 -0.04 1.68 1.57 2dmeA9 LYS 42 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.90 2dmeA9 LYS 42 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2dmeA9 VAL 43 H 0.00 0.62 -0.37 -0.55 8.24 7.95 2dmeA9 VAL 43 HA 0.01 -0.04 0.40 -0.75 4.13 3.75 2dmeA9 VAL 43 HB 0.01 0.21 0.18 -0.04 2.12 2.48 2dmeA9 VAL 43 HG13 0.02 -0.04 -0.16 -0.04 0.97 0.75 2dmeA9 VAL 43 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.85 2dmeA9 ALA 44 H 0.01 0.67 0.11 -0.55 8.40 8.64 2dmeA9 ALA 44 HA 0.03 -0.04 0.46 -0.75 4.34 4.03 2dmeA9 ALA 44 HB3 0.01 0.01 0.15 -0.04 1.41 1.55 2dmeA9 THR 45 H 0.01 0.76 -0.29 -0.55 8.28 8.21 2dmeA9 THR 45 HA 0.00 -0.05 0.36 -0.75 4.39 3.95 2dmeA9 THR 45 HB 0.01 0.26 0.11 -0.04 4.32 4.65 2dmeA9 THR 45 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 2dmeA9 LYS 46 H 0.02 0.54 -0.31 -0.55 8.42 8.12 2dmeA9 LYS 46 HA 0.04 0.04 0.65 -0.75 4.32 4.29 2dmeA9 LYS 46 HB2 0.03 0.22 0.20 -0.04 1.87 2.27 2dmeA9 LYS 46 HB3 0.04 -0.11 -0.08 -0.04 1.79 1.60 2dmeA9 LYS 46 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.38 2dmeA9 LYS 46 HG3 0.02 0.14 -0.00 -0.04 1.46 1.57 2dmeA9 LYS 46 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2dmeA9 LYS 46 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 2dmeA9 LYS 46 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2dmeA9 LYS 46 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 2dmeA9 ILE 47 H 0.03 0.51 0.07 -0.55 8.25 8.31 2dmeA9 ILE 47 HA 0.05 0.27 0.44 -0.75 4.18 4.19 2dmeA9 ILE 47 HB 0.02 0.12 0.20 -0.04 1.89 2.19 2dmeA9 ILE 47 HG12 0.04 0.24 0.08 -0.04 1.49 1.81 2dmeA9 ILE 47 HG13 0.06 -0.04 0.03 -0.04 1.21 1.21 2dmeA9 ILE 47 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 2dmeA9 ILE 47 HD13 0.05 -0.03 0.06 -0.04 0.88 0.91 2dmeA9 GLU 48 H 0.02 0.37 -0.27 -0.55 8.60 8.18 2dmeA9 GLU 48 HA 0.10 0.02 0.57 -0.75 4.29 4.22 2dmeA9 GLU 48 HB2 0.01 0.11 0.01 -0.04 2.09 2.19 2dmeA9 GLU 48 HB3 0.08 -0.08 0.01 -0.04 1.99 1.96 2dmeA9 GLU 48 HG2 -0.09 0.05 -0.03 -0.04 2.34 2.22 2dmeA9 GLU 48 HG3 -0.10 0.05 -0.01 -0.04 2.34 2.23 2dmeA9 LYS 49 H 0.07 0.22 -0.29 -0.55 8.42 7.86 2dmeA9 LYS 49 HA 0.13 -0.04 0.36 -0.75 4.32 4.02 2dmeA9 LYS 49 HB2 0.06 0.28 0.33 -0.04 1.87 2.50 2dmeA9 LYS 49 HB3 0.07 0.03 0.16 -0.04 1.79 2.01 2dmeA9 LYS 49 HG2 0.08 -0.02 -0.05 -0.04 1.46 1.42 2dmeA9 LYS 49 HG3 0.08 -0.05 0.09 -0.04 1.46 1.53 2dmeA9 LYS 49 HD2 0.04 0.07 -0.01 -0.04 1.69 1.75 2dmeA9 LYS 49 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2dmeA9 LYS 49 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2dmeA9 LYS 49 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.98 2dmeA9 GLU 50 H 0.11 0.63 -0.30 -0.55 8.60 8.50 2dmeA9 GLU 50 HA 0.13 0.07 0.65 -0.75 4.29 4.39 2dmeA9 GLU 50 HB2 0.08 -0.03 0.04 -0.04 2.09 2.14 2dmeA9 GLU 50 HB3 0.09 0.14 0.13 -0.04 1.99 2.31 2dmeA9 GLU 50 HG2 0.03 0.05 0.08 -0.04 2.34 2.46 2dmeA9 GLU 50 HG3 0.09 -0.05 0.00 -0.04 2.34 2.34 2dmeA9 LEU 51 H 0.18 0.44 0.03 -0.55 8.37 8.48 2dmeA9 LEU 51 HA 0.41 0.01 0.43 -0.75 4.35 4.45 2dmeA9 LEU 51 HB2 0.13 0.29 0.26 -0.04 1.64 2.28 2dmeA9 LEU 51 HB3 0.28 -0.09 0.22 -0.04 1.64 2.01 2dmeA9 LEU 51 HG 0.20 -0.07 -0.01 -0.04 1.64 1.72 2dmeA9 LEU 51 HD13 0.18 0.01 0.00 -0.04 0.93 1.07 2dmeA9 LEU 51 HD23 -0.75 0.03 0.02 -0.04 0.89 0.14 2dmeA9 PHE 52 H 0.50 0.64 0.06 -0.55 8.34 8.99 2dmeA9 PHE 52 HA -0.02 -0.04 0.34 -0.75 4.62 4.15 2dmeA9 PHE 52 HB2 0.12 -0.02 0.07 -0.04 3.15 3.28 2dmeA9 PHE 52 HB3 0.08 0.11 -0.00 -0.04 3.06 3.21 2dmeA9 PHE 52 HD2 -0.24 0.05 -0.07 -0.04 7.28 6.99 2dmeA9 PHE 52 HE2 -0.10 -0.05 -0.12 -0.04 7.38 7.07 2dmeA9 PHE 52 HZ -0.06 -0.05 -0.07 -0.04 7.32 7.10 2dmeA9 SER 53 H 0.24 0.23 -0.63 -0.55 8.46 7.75 2dmeA9 SER 53 HA -0.12 0.01 0.47 -0.75 4.49 4.10 2dmeA9 SER 53 HB2 0.11 0.10 0.15 -0.04 3.95 4.27 2dmeA9 SER 53 HB3 0.13 0.03 0.20 -0.04 3.93 4.25 2dmeA9 PHE 54 H 0.29 0.68 0.18 -0.55 8.34 8.94 2dmeA9 PHE 54 HA -0.00 -0.04 0.35 -0.75 4.62 4.18 2dmeA9 PHE 54 HB2 0.07 0.00 0.14 -0.04 3.15 3.33 2dmeA9 PHE 54 HB3 0.19 -0.02 0.17 -0.04 3.06 3.36 2dmeA9 PHE 54 HD2 -0.11 -0.02 -0.03 -0.04 7.28 7.09 2dmeA9 PHE 54 HE2 -0.18 -0.02 -0.03 -0.04 7.38 7.11 2dmeA9 PHE 54 HZ -0.11 -0.02 -0.02 -0.04 7.32 7.14 2dmeA9 PHE 55 H 0.48 0.62 -0.18 -0.55 8.34 8.71 2dmeA9 PHE 55 HA -0.12 0.03 0.53 -0.75 4.62 4.31 2dmeA9 PHE 55 HB2 0.31 0.13 0.08 -0.04 3.15 3.63 2dmeA9 PHE 55 HB3 0.11 -0.11 -0.03 -0.04 3.06 2.99 2dmeA9 PHE 55 HD2 0.25 0.01 -0.01 -0.04 7.28 7.49 2dmeA9 PHE 55 HE2 0.17 -0.03 -0.09 -0.04 7.38 7.40 2dmeA9 PHE 55 HZ 0.14 0.02 -0.10 -0.04 7.32 7.34 2dmeA9 ARG 56 H 0.01 0.40 -0.05 -0.55 8.46 8.26 2dmeA9 ARG 56 HA -0.41 0.09 0.46 -0.75 4.34 3.73 2dmeA9 ARG 56 HB2 -0.14 0.20 -0.24 -0.04 1.90 1.68 2dmeA9 ARG 56 HB3 -0.11 0.09 0.40 -0.04 1.80 2.13 2dmeA9 ARG 56 HG2 -0.17 -0.12 0.21 -0.04 1.67 1.55 2dmeA9 ARG 56 HG3 -0.19 -0.02 0.11 -0.04 1.67 1.53 2dmeA9 ARG 56 HD2 -0.09 -0.08 0.06 -0.04 3.22 3.07 2dmeA9 ARG 56 HD3 -0.10 0.05 0.04 -0.04 3.22 3.17 2dmeA9 ASP 57 H -0.15 0.24 0.05 -0.55 8.40 8.00 2dmeA9 ASP 57 HA -0.07 0.04 0.43 -0.75 4.63 4.28 2dmeA9 ASP 57 HB2 -0.01 0.31 -0.38 -0.04 2.71 2.59 2dmeA9 ASP 57 HB3 0.05 -0.13 -0.14 -0.04 2.70 2.44 2dmeA9 THR 58 H -0.02 0.18 0.05 -0.55 8.28 7.94 2dmeA9 THR 58 HA -0.32 0.24 0.90 -0.75 4.39 4.46 2dmeA9 THR 58 HB -0.01 0.04 0.21 -0.04 4.32 4.53 2dmeA9 THR 58 HG23 -0.18 0.00 -0.11 -0.04 1.22 0.90 2dmeA9 ASP 59 H 0.05 0.11 -0.26 -0.55 8.40 7.75 2dmeA9 ASP 59 HA 0.05 0.26 0.74 -0.75 4.63 4.93 2dmeA9 ASP 59 HB2 0.06 0.02 0.02 -0.04 2.71 2.78 2dmeA9 ASP 59 HB3 0.05 -0.07 0.10 -0.04 2.70 2.74 2dmeA9 ALA 60 H 0.05 0.19 0.11 -0.55 8.40 8.21 2dmeA9 ALA 60 HA 0.05 0.10 0.33 -0.75 4.34 4.06 2dmeA9 ALA 60 HB3 0.04 0.04 0.10 -0.04 1.41 1.54 2dmeA9 LYS 61 H 0.06 0.10 -0.15 -0.55 8.42 7.87 2dmeA9 LYS 61 HA 0.05 0.06 0.31 -0.75 4.32 3.99 2dmeA9 LYS 61 HB2 0.17 -0.09 0.02 -0.04 1.87 1.94 2dmeA9 LYS 61 HB3 0.27 0.10 -0.02 -0.04 1.79 2.10 2dmeA9 LYS 61 HG2 0.09 0.02 0.04 -0.04 1.46 1.58 2dmeA9 LYS 61 HG3 0.10 -0.08 0.03 -0.04 1.46 1.47 2dmeA9 LYS 61 HD2 0.21 0.06 -0.02 -0.04 1.69 1.90 2dmeA9 LYS 61 HD3 0.10 0.03 -0.00 -0.04 1.68 1.76 2dmeA9 LYS 61 HE2 0.17 -0.05 -0.03 -0.04 2.99 3.04 2dmeA9 LYS 61 HE3 0.10 0.08 -0.01 -0.04 2.99 3.12 2dmeA9 TYR 62 H 0.03 0.02 -0.25 -0.55 8.29 7.54 2dmeA9 TYR 62 HA -1.00 0.03 0.31 -0.75 4.56 3.14 2dmeA9 TYR 62 HB2 -0.13 -0.04 0.04 -0.04 3.06 2.89 2dmeA9 TYR 62 HB3 -0.08 0.08 0.00 -0.04 2.98 2.94 2dmeA9 TYR 62 HD2 -0.17 -0.02 -0.05 -0.04 7.15 6.87 2dmeA9 TYR 62 HE2 0.07 -0.07 -0.33 -0.04 6.85 6.47 2dmeA9 LYS 63 H 0.06 0.41 -0.27 -0.55 8.42 8.07 2dmeA9 LYS 63 HA -0.00 -0.03 0.46 -0.75 4.32 4.00 2dmeA9 LYS 63 HB2 0.05 0.11 0.13 -0.04 1.87 2.11 2dmeA9 LYS 63 HB3 0.09 -0.05 0.01 -0.04 1.79 1.81 2dmeA9 LYS 63 HG2 0.12 -0.02 -0.03 -0.04 1.46 1.49 2dmeA9 LYS 63 HG3 0.16 -0.02 -0.09 -0.04 1.46 1.48 2dmeA9 LYS 63 HD2 0.08 -0.04 -0.26 -0.04 1.69 1.43 2dmeA9 LYS 63 HD3 0.07 -0.01 -0.04 -0.04 1.68 1.65 2dmeA9 LYS 63 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.98 2dmeA9 LYS 63 HE3 0.08 0.07 -0.08 -0.04 2.99 3.03 2dmeA9 ASN 64 H -0.01 0.67 0.06 -0.55 8.53 8.70 2dmeA9 ASN 64 HA -0.02 -0.04 0.32 -0.75 4.76 4.25 2dmeA9 ASN 64 HB2 0.01 -0.08 0.01 -0.04 2.88 2.77 2dmeA9 ASN 64 HB3 0.00 0.12 0.17 -0.04 2.79 3.04 2dmeA9 ASN 64 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 2dmeA9 ASN 64 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2dmeA9 LYS 65 H -0.10 0.57 -0.30 -0.55 8.42 8.03 2dmeA9 LYS 65 HA 0.01 0.04 0.42 -0.75 4.32 4.03 2dmeA9 LYS 65 HB2 0.12 -0.05 0.03 -0.04 1.87 1.93 2dmeA9 LYS 65 HB3 -0.22 0.14 0.11 -0.04 1.79 1.78 2dmeA9 LYS 65 HG2 0.24 -0.04 -0.06 -0.04 1.46 1.56 2dmeA9 LYS 65 HG3 0.03 -0.02 -0.30 -0.04 1.46 1.14 2dmeA9 LYS 65 HD2 0.07 0.15 0.01 -0.04 1.69 1.88 2dmeA9 LYS 65 HD3 0.06 -0.07 0.08 -0.04 1.68 1.71 2dmeA9 LYS 65 HE2 0.28 -0.09 -0.05 -0.04 2.99 3.10 2dmeA9 LYS 65 HE3 0.19 0.01 -0.13 -0.04 2.99 3.02 2dmeA9 TYR 66 H -0.09 0.43 0.02 -0.55 8.29 8.10 2dmeA9 TYR 66 HA -0.09 0.02 0.42 -0.75 4.56 4.16 2dmeA9 TYR 66 HB2 -0.26 -0.02 0.12 -0.04 3.06 2.86 2dmeA9 TYR 66 HB3 -0.23 0.09 0.31 -0.04 2.98 3.11 2dmeA9 TYR 66 HD2 -0.06 -0.02 0.02 -0.04 7.15 7.05 2dmeA9 TYR 66 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2dmeA9 ARG 67 H -0.20 0.61 0.08 -0.55 8.46 8.39 2dmeA9 ARG 67 HA -0.70 -0.03 0.34 -0.75 4.34 3.19 2dmeA9 ARG 67 HB2 -0.11 -0.03 0.02 -0.04 1.90 1.74 2dmeA9 ARG 67 HB3 -0.16 -0.04 0.05 -0.04 1.80 1.61 2dmeA9 ARG 67 HG2 -0.06 0.16 -0.09 -0.04 1.67 1.64 2dmeA9 ARG 67 HG3 -0.08 0.13 -0.08 -0.04 1.67 1.60 2dmeA9 ARG 67 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.04 2dmeA9 ARG 67 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.03 2dmeA9 SER 68 H -0.10 0.41 -0.57 -0.55 8.46 7.65 2dmeA9 SER 68 HA -0.04 -0.03 0.48 -0.75 4.49 4.15 2dmeA9 SER 68 HB2 -0.04 0.19 0.27 -0.04 3.95 4.33 2dmeA9 SER 68 HB3 -0.05 -0.09 0.05 -0.04 3.93 3.80 2dmeA9 LEU 69 H -0.04 0.65 0.05 -0.55 8.37 8.49 2dmeA9 LEU 69 HA 0.04 0.05 0.45 -0.75 4.35 4.12 2dmeA9 LEU 69 HB2 0.04 0.09 0.28 -0.04 1.64 2.01 2dmeA9 LEU 69 HB3 0.06 -0.10 -0.01 -0.04 1.64 1.54 2dmeA9 LEU 69 HG 0.03 0.17 0.02 -0.04 1.64 1.82 2dmeA9 LEU 69 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.70 2dmeA9 LEU 69 HD23 0.03 0.02 0.08 -0.04 0.89 0.98 2dmeA9 MET 70 H -0.09 0.59 -0.04 -0.55 8.47 8.38 2dmeA9 MET 70 HA 0.03 0.03 0.52 -0.75 4.52 4.34 2dmeA9 MET 70 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.10 2dmeA9 MET 70 HB3 -0.04 0.01 0.06 -0.04 2.03 2.02 2dmeA9 MET 70 HG2 -0.32 0.16 0.11 -0.04 2.63 2.55 2dmeA9 MET 70 HG3 -0.13 -0.00 -0.21 -0.04 2.56 2.18 2dmeA9 MET 70 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.96 2dmeA9 PHE 71 H 0.07 0.45 -0.33 -0.55 8.34 7.98 2dmeA9 PHE 71 HA -0.06 -0.04 0.36 -0.75 4.62 4.13 2dmeA9 PHE 71 HB2 -0.08 0.20 0.23 -0.04 3.15 3.46 2dmeA9 PHE 71 HB3 -0.04 0.21 0.17 -0.04 3.06 3.35 2dmeA9 PHE 71 HD2 -0.03 0.03 -0.18 -0.04 7.28 7.05 2dmeA9 PHE 71 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.27 2dmeA9 PHE 71 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2dmeA9 ASN 72 H 0.16 0.37 -0.48 -0.55 8.53 8.03 2dmeA9 ASN 72 HA 0.13 0.04 0.56 -0.75 4.76 4.74 2dmeA9 ASN 72 HB2 0.10 0.17 0.08 -0.04 2.88 3.19 2dmeA9 ASN 72 HB3 0.10 -0.00 -0.05 -0.04 2.79 2.80 2dmeA9 ASN 72 HD21 0.13 0.30 0.09 -0.04 7.03 7.51 2dmeA9 ASN 72 HD22 0.07 -0.02 0.04 -0.04 7.74 7.79 2dmeA9 LEU 73 H 0.05 0.23 -0.19 -0.55 8.37 7.90 2dmeA9 LEU 73 HA 0.08 0.01 0.54 -0.75 4.35 4.23 2dmeA9 LEU 73 HB2 0.02 0.09 0.27 -0.04 1.64 1.98 2dmeA9 LEU 73 HB3 0.05 -0.08 0.03 -0.04 1.64 1.59 2dmeA9 LEU 73 HG 0.07 0.19 0.09 -0.04 1.64 1.95 2dmeA9 LEU 73 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 2dmeA9 LEU 73 HD23 0.13 -0.03 -0.02 -0.04 0.89 0.93 2dmeA9 LYS 74 H -0.06 0.61 -0.02 -0.55 8.42 8.39 2dmeA9 LYS 74 HA -0.08 0.03 0.42 -0.75 4.32 3.94 2dmeA9 LYS 74 HB2 -0.11 -0.05 0.06 -0.04 1.87 1.72 2dmeA9 LYS 74 HB3 -0.09 -0.06 0.04 -0.04 1.79 1.64 2dmeA9 LYS 74 HG2 -0.24 0.09 0.03 -0.04 1.46 1.29 2dmeA9 LYS 74 HG3 -0.29 0.06 -0.28 -0.04 1.46 0.91 2dmeA9 LYS 74 HD2 -0.22 -0.04 -0.06 -0.04 1.69 1.33 2dmeA9 LYS 74 HD3 -0.15 -0.05 -0.04 -0.04 1.68 1.40 2dmeA9 LYS 74 HE2 -0.20 -0.03 -0.03 -0.04 2.99 2.69 2dmeA9 LYS 74 HE3 -0.82 0.10 0.05 -0.04 2.99 2.28 2dmeA9 ASP 75 H -0.10 0.12 -0.64 -0.55 8.40 7.24 2dmeA9 ASP 75 HA -0.12 0.04 0.51 -0.75 4.63 4.31 2dmeA9 ASP 75 HB2 -0.02 0.14 0.20 -0.04 2.71 2.99 2dmeA9 ASP 75 HB3 -0.01 -0.22 0.01 -0.04 2.70 2.43 2dmeA9 PRO 76 HA -0.03 0.15 0.33 -0.51 4.44 4.39 2dmeA9 PRO 76 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.19 2dmeA9 PRO 76 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 2dmeA9 PRO 76 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.02 2dmeA9 PRO 76 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 2dmeA9 PRO 76 HD2 -0.06 0.02 0.25 -0.04 3.68 3.85 2dmeA9 PRO 76 HD3 -0.07 0.30 0.28 -0.04 3.65 4.11 2dmeA9 LYS 77 H -0.00 0.11 -0.12 -0.55 8.42 7.86 2dmeA9 LYS 77 HA 0.02 0.04 0.35 -0.75 4.32 3.98 2dmeA9 LYS 77 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 2dmeA9 LYS 77 HB3 0.02 -0.02 0.09 -0.04 1.79 1.83 2dmeA9 LYS 77 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.43 2dmeA9 LYS 77 HG3 0.03 -0.09 -0.07 -0.04 1.46 1.29 2dmeA9 LYS 77 HD2 0.06 0.02 -0.10 -0.04 1.69 1.62 2dmeA9 LYS 77 HD3 0.04 0.10 -0.66 -0.04 1.68 1.12 2dmeA9 LYS 77 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2dmeA9 LYS 77 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 2dmeA9 ASN 78 H 0.04 0.18 -0.67 -0.55 8.53 7.53 2dmeA9 ASN 78 HA 0.07 0.16 0.90 -0.75 4.76 5.14 2dmeA9 ASN 78 HB2 0.06 -0.08 0.00 -0.04 2.88 2.83 2dmeA9 ASN 78 HB3 0.07 0.29 0.25 -0.04 2.79 3.36 2dmeA9 ASN 78 HD21 0.09 -0.02 -0.06 -0.04 7.03 7.00 2dmeA9 ASN 78 HD22 0.09 0.20 0.08 -0.04 7.74 8.08 2dmeA9 ASN 79 H 0.09 0.29 -0.13 -0.55 8.53 8.23 2dmeA9 ASN 79 HA 0.31 0.20 0.76 -0.75 4.76 5.28 2dmeA9 ASN 79 HB2 0.28 -0.06 0.20 -0.04 2.88 3.26 2dmeA9 ASN 79 HB3 0.10 0.15 0.08 -0.04 2.79 3.07 2dmeA9 ASN 79 HD21 0.07 -0.00 0.05 -0.04 7.03 7.11 2dmeA9 ASN 79 HD22 0.06 -0.05 0.03 -0.04 7.74 7.75 2dmeA9 ILE 80 H 0.15 0.19 -0.49 -0.55 8.25 7.56 2dmeA9 ILE 80 HA -0.06 0.20 0.90 -0.75 4.18 4.47 2dmeA9 ILE 80 HB 0.08 0.10 0.03 -0.04 1.89 2.07 2dmeA9 ILE 80 HG12 0.04 0.03 -0.08 -0.04 1.49 1.44 2dmeA9 ILE 80 HG13 0.07 -0.11 -0.39 -0.04 1.21 0.74 2dmeA9 ILE 80 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.90 2dmeA9 ILE 80 HD13 0.05 0.03 0.00 -0.04 0.88 0.93 2dmeA9 LEU 81 H 0.11 0.23 0.07 -0.55 8.37 8.22 2dmeA9 LEU 81 HA 0.08 0.07 0.35 -0.75 4.35 4.11 2dmeA9 LEU 81 HB2 0.12 0.21 0.15 -0.04 1.64 2.07 2dmeA9 LEU 81 HB3 0.13 -0.06 0.11 -0.04 1.64 1.79 2dmeA9 LEU 81 HG 0.10 -0.09 -0.11 -0.04 1.64 1.50 2dmeA9 LEU 81 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.04 2dmeA9 LEU 81 HD23 0.10 0.01 -0.02 -0.04 0.89 0.93 2dmeA9 PHE 82 H 0.27 0.29 -0.05 -0.55 8.34 8.29 2dmeA9 PHE 82 HA 0.01 0.01 0.29 -0.75 4.62 4.18 2dmeA9 PHE 82 HB2 0.00 -0.02 0.03 -0.04 3.15 3.12 2dmeA9 PHE 82 HB3 0.01 0.14 0.09 -0.04 3.06 3.26 2dmeA9 PHE 82 HD2 0.01 -0.02 -0.23 -0.04 7.28 6.99 2dmeA9 PHE 82 HE2 0.00 0.06 -0.16 -0.04 7.38 7.25 2dmeA9 PHE 82 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2dmeA9 LYS 83 H -0.87 0.12 -0.94 -0.55 8.42 6.18 2dmeA9 LYS 83 HA -0.59 0.03 0.50 -0.75 4.32 3.51 2dmeA9 LYS 83 HB2 -1.15 0.01 -0.01 -0.04 1.87 0.68 2dmeA9 LYS 83 HB3 -0.38 0.14 0.10 -0.04 1.79 1.60 2dmeA9 LYS 83 HG2 -0.22 -0.04 -0.07 -0.04 1.46 1.09 2dmeA9 LYS 83 HG3 -0.32 -0.04 0.02 -0.04 1.46 1.08 2dmeA9 LYS 83 HD2 -0.16 0.05 0.03 -0.04 1.69 1.57 2dmeA9 LYS 83 HD3 -0.10 -0.05 -0.01 -0.04 1.68 1.49 2dmeA9 LYS 83 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2dmeA9 LYS 83 HE3 -0.28 0.08 -0.01 -0.04 2.99 2.74 2dmeA9 LYS 84 H -0.20 0.72 0.19 -0.55 8.42 8.58 2dmeA9 LYS 84 HA -0.21 -0.04 0.40 -0.75 4.32 3.72 2dmeA9 LYS 84 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 2dmeA9 LYS 84 HB3 -0.29 -0.08 -0.08 -0.04 1.79 1.30 2dmeA9 LYS 84 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 2dmeA9 LYS 84 HG3 0.00 0.22 -0.10 -0.04 1.46 1.54 2dmeA9 LYS 84 HD2 0.62 -0.03 -0.10 -0.04 1.69 2.14 2dmeA9 LYS 84 HD3 0.56 0.04 -0.09 -0.04 1.68 2.14 2dmeA9 LYS 84 HE2 0.17 -0.11 -0.35 -0.04 2.99 2.66 2dmeA9 LYS 84 HE3 0.26 -0.06 -0.08 -0.04 2.99 3.08 2dmeA9 VAL 85 H -0.09 0.65 -0.30 -0.55 8.24 7.95 2dmeA9 VAL 85 HA -0.08 0.21 0.37 -0.75 4.13 3.88 2dmeA9 VAL 85 HB 0.01 0.03 -0.00 -0.04 2.12 2.12 2dmeA9 VAL 85 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.65 2dmeA9 VAL 85 HG23 0.03 -0.00 -0.20 -0.04 0.95 0.73 2dmeA9 LEU 86 H -0.05 0.44 -0.06 -0.55 8.37 8.16 2dmeA9 LEU 86 HA -0.01 -0.01 0.31 -0.75 4.35 3.88 2dmeA9 LEU 86 HB2 -0.03 0.16 0.23 -0.04 1.64 1.95 2dmeA9 LEU 86 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.50 2dmeA9 LEU 86 HG 0.04 -0.09 -0.03 -0.04 1.64 1.52 2dmeA9 LEU 86 HD13 0.10 -0.05 0.08 -0.04 0.93 1.02 2dmeA9 LEU 86 HD23 0.13 0.01 -0.00 -0.04 0.89 0.99 2dmeA9 LYS 87 H -0.12 0.62 -0.18 -0.55 8.42 8.20 2dmeA9 LYS 87 HA -0.07 -0.01 0.42 -0.75 4.32 3.90 2dmeA9 LYS 87 HB2 -0.15 0.03 0.14 -0.04 1.87 1.84 2dmeA9 LYS 87 HB3 -0.11 -0.08 0.01 -0.04 1.79 1.57 2dmeA9 LYS 87 HG2 -0.13 0.03 0.10 -0.04 1.46 1.42 2dmeA9 LYS 87 HG3 -0.13 -0.08 -0.04 -0.04 1.46 1.17 2dmeA9 LYS 87 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.60 2dmeA9 LYS 87 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.56 2dmeA9 LYS 87 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 2dmeA9 LYS 87 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 2dmeA9 GLY 88 H -0.14 0.35 -0.30 -0.55 8.43 7.80 2dmeA9 GLY 88 HA2 -0.10 0.11 0.30 -0.51 4.01 3.81 2dmeA9 GLY 88 HA3 -0.11 0.11 0.79 -0.51 4.01 4.29 2dmeA9 GLU 89 H -0.23 0.06 0.03 -0.55 8.60 7.91 2dmeA9 GLU 89 HA -0.43 -0.03 0.32 -0.75 4.29 3.40 2dmeA9 GLU 89 HB2 -0.48 -0.05 0.16 -0.04 2.09 1.69 2dmeA9 GLU 89 HB3 -1.14 -0.03 0.04 -0.04 1.99 0.82 2dmeA9 GLU 89 HG2 -0.25 -0.01 0.05 -0.04 2.34 2.08 2dmeA9 GLU 89 HG3 -0.27 -0.02 0.02 -0.04 2.34 2.03 2dmeA9 VAL 90 H -0.28 0.60 -0.57 -0.55 8.24 7.44 2dmeA9 VAL 90 HA -0.29 0.11 0.90 -0.75 4.13 4.09 2dmeA9 VAL 90 HB -0.11 -0.06 -0.38 -0.04 2.12 1.54 2dmeA9 VAL 90 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 2dmeA9 VAL 90 HG23 -0.23 0.02 -0.28 -0.04 0.95 0.41 2dmeA9 THR 91 H -0.01 0.07 0.15 -0.55 8.28 7.93 2dmeA9 THR 91 HA -0.03 0.38 0.89 -0.75 4.39 4.88 2dmeA9 THR 91 HB 0.02 -0.23 0.09 -0.04 4.32 4.16 2dmeA9 THR 91 HG23 -0.04 0.07 0.00 -0.04 1.22 1.21 2dmeA9 PRO 92 HA 0.04 0.12 0.37 -0.51 4.44 4.45 2dmeA9 PRO 92 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.23 2dmeA9 PRO 92 HB3 0.02 0.08 0.12 -0.04 2.02 2.21 2dmeA9 PRO 92 HG2 0.02 -0.00 0.01 -0.04 2.03 2.02 2dmeA9 PRO 92 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 2dmeA9 PRO 92 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 2dmeA9 PRO 92 HD3 -0.00 0.31 0.21 -0.04 3.65 4.12 2dmeA9 ASP 93 H 0.04 0.01 -0.48 -0.55 8.40 7.43 2dmeA9 ASP 93 HA 0.04 0.22 0.71 -0.75 4.63 4.85 2dmeA9 ASP 93 HB2 0.04 0.05 0.01 -0.04 2.71 2.77 2dmeA9 ASP 93 HB3 0.04 0.03 -0.02 -0.04 2.70 2.72 2dmeA9 HIS 94 H 0.12 0.03 -0.09 -0.55 8.41 7.93 2dmeA9 HIS 94 HA -0.03 0.13 0.58 -0.75 4.63 4.56 2dmeA9 HIS 94 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 2dmeA9 HIS 94 HB3 0.04 0.04 0.06 -0.04 3.20 3.29 2dmeA9 HIS 94 HD2 0.15 0.04 -0.10 -0.04 6.97 7.01 2dmeA9 HIS 94 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2dmeA9 LEU 95 H 0.09 0.42 -0.09 -0.55 8.37 8.24 2dmeA9 LEU 95 HA 0.08 0.02 0.24 -0.75 4.35 3.93 2dmeA9 LEU 95 HB2 0.06 0.06 0.01 -0.04 1.64 1.73 2dmeA9 LEU 95 HB3 0.05 0.01 -0.09 -0.04 1.64 1.57 2dmeA9 LEU 95 HG 0.05 0.06 -0.15 -0.04 1.64 1.56 2dmeA9 LEU 95 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 2dmeA9 LEU 95 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 2dmeA9 ILE 96 H -0.03 0.01 -1.17 -0.55 8.25 6.51 2dmeA9 ILE 96 HA 0.01 0.09 0.43 -0.75 4.18 3.95 2dmeA9 ILE 96 HB -0.16 -0.07 0.12 -0.04 1.89 1.73 2dmeA9 ILE 96 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.47 2dmeA9 ILE 96 HG13 0.01 -0.08 -0.14 -0.04 1.21 0.96 2dmeA9 ILE 96 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.86 2dmeA9 ILE 96 HD13 0.03 -0.02 0.05 -0.04 0.88 0.91 2dmeA9 ARG 97 H -0.26 0.11 0.07 -0.55 8.46 7.82 2dmeA9 ARG 97 HA -0.20 -0.02 0.29 -0.75 4.34 3.65 2dmeA9 ARG 97 HB2 -0.58 0.04 0.09 -0.04 1.90 1.41 2dmeA9 ARG 97 HB3 -0.24 -0.04 0.03 -0.04 1.80 1.51 2dmeA9 ARG 97 HG2 -0.23 -0.02 0.05 -0.04 1.67 1.43 2dmeA9 ARG 97 HG3 -0.51 -0.01 0.08 -0.04 1.67 1.19 2dmeA9 ARG 97 HD2 -0.35 0.03 0.16 -0.04 3.22 3.02 2dmeA9 ARG 97 HD3 -0.30 -0.04 0.17 -0.04 3.22 3.00 2dmeA9 MET 98 H -0.20 0.28 -0.83 -0.55 8.47 7.17 2dmeA9 MET 98 HA -0.06 -0.14 0.35 -0.75 4.52 3.91 2dmeA9 MET 98 HB2 0.01 0.31 0.01 -0.04 2.15 2.44 2dmeA9 MET 98 HB3 0.03 -0.09 -0.03 -0.04 2.03 1.91 2dmeA9 MET 98 HG2 0.07 -0.06 -0.09 -0.04 2.63 2.51 2dmeA9 MET 98 HG3 -0.10 0.22 -0.25 -0.04 2.56 2.39 2dmeA9 MET 98 HE3 0.29 -0.00 -0.12 -0.04 2.10 2.23 2dmeA9 SER 99 H -0.02 -0.00 0.24 -0.55 8.46 8.13 2dmeA9 SER 99 HA -0.00 0.25 0.53 -0.75 4.49 4.51 2dmeA9 SER 99 HB2 -0.01 -0.04 0.20 -0.04 3.95 4.05 2dmeA9 SER 99 HB3 -0.01 -0.15 0.13 -0.04 3.93 3.86 2dmeA9 PRO 100 HA 0.00 0.17 0.40 -0.51 4.44 4.51 2dmeA9 PRO 100 HB2 -0.05 0.02 0.07 -0.04 2.28 2.28 2dmeA9 PRO 100 HB3 -0.03 0.10 0.11 -0.04 2.02 2.15 2dmeA9 PRO 100 HG2 -0.02 0.00 0.01 -0.04 2.03 1.98 2dmeA9 PRO 100 HG3 -0.02 0.06 0.07 -0.04 2.03 2.09 2dmeA9 PRO 100 HD2 -0.00 0.05 0.24 -0.04 3.68 3.92 2dmeA9 PRO 100 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 2dmeA9 GLU 101 H -0.01 0.00 -0.66 -0.55 8.60 7.38 2dmeA9 GLU 101 HA -0.01 0.21 0.72 -0.75 4.29 4.46 2dmeA9 GLU 101 HB2 -0.01 0.03 0.00 -0.04 2.09 2.07 2dmeA9 GLU 101 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.93 2dmeA9 GLU 101 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.14 2dmeA9 GLU 101 HG3 -0.01 0.02 0.04 -0.04 2.34 2.34 2dmeA9 GLU 102 H -0.01 0.19 -0.13 -0.55 8.60 8.11 2dmeA9 GLU 102 HA -0.04 0.11 0.60 -0.75 4.29 4.21 2dmeA9 GLU 102 HB2 -0.01 0.07 0.13 -0.04 2.09 2.23 2dmeA9 GLU 102 HB3 -0.05 0.08 -0.07 -0.04 1.99 1.92 2dmeA9 GLU 102 HG2 -0.07 0.02 -0.02 -0.04 2.34 2.23 2dmeA9 GLU 102 HG3 -0.03 -0.08 0.02 -0.04 2.34 2.20 2dmeA9 LEU 103 H 0.02 0.31 -0.05 -0.55 8.37 8.11 2dmeA9 LEU 103 HA 0.08 0.02 0.27 -0.75 4.35 3.97 2dmeA9 LEU 103 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.63 2dmeA9 LEU 103 HB3 0.08 -0.00 0.00 -0.04 1.64 1.68 2dmeA9 LEU 103 HG 0.04 0.18 0.01 -0.04 1.64 1.82 2dmeA9 LEU 103 HD13 0.05 0.03 0.00 -0.04 0.93 0.97 2dmeA9 LEU 103 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 2dmeA9 ALA 104 H 0.03 0.03 -0.66 -0.55 8.40 7.25 2dmeA9 ALA 104 HA 0.05 0.07 0.49 -0.75 4.34 4.20 2dmeA9 ALA 104 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 2dmeA9 SER 105 H 0.00 0.06 -0.24 -0.55 8.46 7.74 2dmeA9 SER 105 HA -0.02 -0.15 0.36 -0.75 4.49 3.93 2dmeA9 SER 105 HB2 -0.06 -0.15 0.08 -0.04 3.95 3.78 2dmeA9 SER 105 HB3 -0.04 0.05 0.28 -0.04 3.93 4.18 2dmeA9 LYS 106 H -0.02 -0.02 0.20 -0.55 8.42 8.03 2dmeA9 LYS 106 HA 0.01 0.22 0.61 -0.75 4.32 4.42 2dmeA9 LYS 106 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 2dmeA9 LYS 106 HB3 -0.01 -0.10 0.11 -0.04 1.79 1.75 2dmeA9 LYS 106 HG2 0.01 -0.09 -0.09 -0.04 1.46 1.25 2dmeA9 LYS 106 HG3 0.02 0.05 0.08 -0.04 1.46 1.57 2dmeA9 LYS 106 HD2 0.02 0.06 0.04 -0.04 1.69 1.77 2dmeA9 LYS 106 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2dmeA9 LYS 106 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2dmeA9 LYS 106 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2dmeA9 GLU 107 H -0.05 -0.02 0.02 -0.55 8.60 8.01 2dmeA9 GLU 107 HA -0.05 -0.07 0.34 -0.75 4.29 3.76 2dmeA9 GLU 107 HB2 -0.11 0.02 0.07 -0.04 2.09 2.03 2dmeA9 GLU 107 HB3 -0.13 -0.02 -0.04 -0.04 1.99 1.76 2dmeA9 GLU 107 HG2 -0.05 -0.00 0.04 -0.04 2.34 2.29 2dmeA9 GLU 107 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.31 2dmeA9 LEU 108 H -0.03 0.00 0.23 -0.55 8.37 8.03 2dmeA9 LEU 108 HA -0.09 0.23 0.74 -0.75 4.35 4.48 2dmeA9 LEU 108 HB2 0.06 0.13 0.15 -0.04 1.64 1.94 2dmeA9 LEU 108 HB3 0.07 -0.08 0.13 -0.04 1.64 1.72 2dmeA9 LEU 108 HG 0.39 0.02 0.02 -0.04 1.64 2.03 2dmeA9 LEU 108 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.98 2dmeA9 LEU 108 HD23 0.25 -0.00 -0.22 -0.04 0.89 0.88 2dmeA9 ALA 109 H -0.00 0.04 0.11 -0.55 8.40 8.00 2dmeA9 ALA 109 HA 0.05 0.10 0.30 -0.75 4.34 4.04 2dmeA9 ALA 109 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 2dmeA9 ALA 110 H -0.14 -0.11 -0.84 -0.55 8.40 6.77 2dmeA9 ALA 110 HA -0.11 -0.05 0.22 -0.75 4.34 3.65 2dmeA9 ALA 110 HB3 -0.37 -0.01 -0.08 -0.04 1.41 0.92 2dmeA9 TRP 111 H -0.30 0.56 -0.28 -0.55 7.97 7.40 2dmeA9 TRP 111 HA -0.01 -0.10 0.32 -0.75 4.62 4.07 2dmeA9 TRP 111 HB2 -0.01 0.08 -0.08 -0.04 3.23 3.18 2dmeA9 TRP 111 HB3 -0.02 -0.13 -0.00 -0.04 3.23 3.05 2dmeA9 TRP 111 HD1 -0.02 -0.05 -0.01 -0.04 7.22 7.11 2dmeA9 TRP 111 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.08 2dmeA9 TRP 111 HE3 -0.02 -0.08 0.05 -0.04 7.59 7.50 2dmeA9 TRP 111 HZ2 0.01 -0.01 -0.11 -0.04 7.44 7.28 2dmeA9 TRP 111 HZ3 0.02 -0.06 -0.02 -0.04 7.13 7.02 2dmeA9 TRP 111 HH2 0.05 -0.07 -0.09 -0.04 7.19 7.04 2dmeA9 ARG 112 H 0.31 0.02 0.17 -0.55 8.46 8.41 2dmeA9 ARG 112 HA 0.09 0.20 0.59 -0.75 4.34 4.46 2dmeA9 ARG 112 HB2 0.09 0.01 0.13 -0.04 1.90 2.10 2dmeA9 ARG 112 HB3 0.07 -0.06 0.13 -0.04 1.80 1.89 2dmeA9 ARG 112 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.61 2dmeA9 ARG 112 HG3 0.04 -0.00 -0.03 -0.04 1.67 1.63 2dmeA9 ARG 112 HD2 0.03 0.05 0.05 -0.04 3.22 3.32 2dmeA9 ARG 112 HD3 0.04 0.00 0.03 -0.04 3.22 3.25 2dmeA9 ARG 113 H 0.08 0.02 0.01 -0.55 8.46 8.01 2dmeA9 ARG 113 HA 0.01 0.01 0.38 -0.75 4.34 3.99 2dmeA9 ARG 113 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 2dmeA9 ARG 113 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.79 2dmeA9 ARG 113 HG2 -0.02 0.10 -0.17 -0.04 1.67 1.53 2dmeA9 ARG 113 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.56 2dmeA9 ARG 113 HD2 -0.09 0.00 -0.06 -0.04 3.22 3.03 2dmeA9 ARG 113 HD3 -0.08 -0.02 -0.10 -0.04 3.22 2.98 2dmeA9 ARG 114 H 0.03 0.15 0.30 -0.55 8.46 8.38 2dmeA9 ARG 114 HA 0.05 0.07 0.35 -0.75 4.34 4.05 2dmeA9 ARG 114 HB2 0.02 -0.07 0.21 -0.04 1.90 2.01 2dmeA9 ARG 114 HB3 0.02 -0.01 0.02 -0.04 1.80 1.78 2dmeA9 ARG 114 HG2 0.03 0.05 0.06 -0.04 1.67 1.77 2dmeA9 ARG 114 HG3 0.03 0.10 0.14 -0.04 1.67 1.89 2dmeA9 ARG 114 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2dmeA9 ARG 114 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19 2dmeA9 SER 115 H 0.05 0.21 0.24 -0.55 8.46 8.41 2dmeA9 SER 115 HA 0.01 0.15 0.70 -0.75 4.49 4.59 2dmeA9 SER 115 HB2 -0.01 0.10 -0.28 -0.04 3.95 3.72 2dmeA9 SER 115 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.82 2dmeA9 GLY 116 H 0.00 0.17 0.08 -0.55 8.43 8.14 2dmeA9 GLY 116 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 2dmeA9 GLY 116 HA3 0.01 0.12 0.41 -0.51 4.01 4.05 2dmeA9 PRO 117 HA 0.00 0.05 0.48 -0.51 4.44 4.46 2dmeA9 PRO 117 HB2 0.01 -0.15 -0.04 -0.04 2.28 2.06 2dmeA9 PRO 117 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2dmeA9 PRO 117 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 2dmeA9 PRO 117 HG3 0.01 0.09 0.08 -0.04 2.03 2.16 2dmeA9 PRO 117 HD2 0.02 0.15 0.21 -0.04 3.68 4.01 2dmeA9 PRO 117 HD3 0.02 0.14 0.15 -0.04 3.65 3.91 2dmeA9 SER 118 H 0.00 0.10 0.18 -0.55 8.46 8.20 2dmeA9 SER 118 HA 0.00 0.17 0.43 -0.75 4.49 4.34 2dmeA9 SER 118 HB2 0.00 0.05 0.12 -0.04 3.95 4.08 2dmeA9 SER 118 HB3 0.00 -0.10 0.19 -0.04 3.93 3.98 2dmeA9 SER 119 H 0.00 0.03 0.04 -0.55 8.46 7.98 2dmeA9 SER 119 HA 0.00 0.07 0.34 -0.75 4.49 4.15 2dmeA9 SER 119 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 2dmeA9 SER 119 HB3 0.01 0.07 -0.04 -0.04 3.93 3.92 2dmeA9 GLY 120 H 0.01 -0.06 -0.42 -0.55 8.43 7.41 2dmeA9 GLY 120 HA2 0.01 0.05 0.16 -0.51 4.01 3.73 2dmeA9 GLY 120 HA3 0.01 -0.00 0.09 -0.51 4.01 3.60