============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 7 1.000 56.478 39.009 20.122 -99.200 -91.000 PHE 8 1.000 52.600 31.845 18.919 -99.200 -91.000 TYR 25 0.840 64.342 24.213 13.212 -99.200 -91.000 PHE 36 1.000 54.529 29.747 13.694 -99.200 -91.000 HIS 54 0.900 48.449 39.624 13.560 -99.200 -91.000 PHE 55 1.000 49.861 31.636 13.685 -99.200 -91.000 PHE 60 1.000 48.593 28.103 21.844 -99.200 -91.000 HIS 61 0.900 42.198 24.436 17.427 -99.200 -91.000 PHE 67 1.000 49.577 14.133 20.305 -99.200 -91.000 PHE 74 1.000 44.745 32.695 10.598 -99.200 -91.000 TYR 86 0.840 53.060 30.317 1.137 -99.200 -91.000 PHE 90 1.000 52.372 25.689 3.279 -99.200 -91.000 PHE 95 1.000 57.032 15.019 5.629 -99.200 -91.000 HIS 99 0.900 57.060 15.795 14.541 -99.200 -91.000 PHE 119 1.000 50.659 27.410 16.003 -99.200 -91.000 PHE 120 1.000 52.133 18.934 15.944 -99.200 -91.000 TRP 128 1.040 52.706 9.730 17.489 -99.200 -91.000 TRP6 128 1.020 53.496 10.082 19.679 -99.200 -91.000 HIS 133 0.900 51.085 15.965 11.413 -99.200 -91.000 PHE 136 1.000 56.440 25.522 11.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dywA1 MET 1 HA 0.02 -0.03 0.10 -0.75 4.52 3.85 1dywA1 MET 1 HB2 0.02 -0.38 0.09 -0.04 2.15 1.85 1dywA1 MET 1 HB3 0.02 0.01 0.04 -0.04 2.03 2.06 1dywA1 MET 1 HG2 0.02 0.10 -0.03 -0.04 2.63 2.68 1dywA1 MET 1 HG3 0.04 -0.09 -0.28 -0.04 2.56 2.18 1dywA1 MET 1 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.06 1dywA1 SER 2 H 0.02 0.03 -0.00 -0.55 8.46 7.97 1dywA1 SER 2 HA 0.03 0.16 0.52 -0.75 4.49 4.44 1dywA1 SER 2 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 1dywA1 SER 2 HB3 0.02 -0.02 0.03 -0.04 3.93 3.93 1dywA1 ARG 3 H 0.03 0.23 0.12 -0.55 8.46 8.29 1dywA1 ARG 3 HA 0.06 -0.01 0.92 -0.75 4.34 4.56 1dywA1 ARG 3 HB2 0.05 -0.04 0.15 -0.04 1.90 2.02 1dywA1 ARG 3 HB3 0.07 0.13 0.15 -0.04 1.80 2.10 1dywA1 ARG 3 HG2 0.11 -0.09 0.12 -0.04 1.67 1.78 1dywA1 ARG 3 HG3 0.06 -0.04 -0.30 -0.04 1.67 1.35 1dywA1 ARG 3 HD2 0.11 -0.02 -0.04 -0.04 3.22 3.23 1dywA1 ARG 3 HD3 0.27 0.09 -0.07 -0.04 3.22 3.47 1dywA1 SER 4 H 0.05 0.06 0.10 -0.55 8.46 8.12 1dywA1 SER 4 HA 0.03 0.20 0.62 -0.75 4.49 4.58 1dywA1 SER 4 HB2 0.05 -0.05 0.00 -0.04 3.95 3.92 1dywA1 SER 4 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 1dywA1 LYS 5 H 0.04 0.16 0.31 -0.55 8.42 8.38 1dywA1 LYS 5 HA 0.02 0.39 1.17 -0.75 4.32 5.15 1dywA1 LYS 5 HB2 0.04 -0.13 0.23 -0.04 1.87 1.96 1dywA1 LYS 5 HB3 0.04 0.01 0.09 -0.04 1.79 1.88 1dywA1 LYS 5 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 1dywA1 LYS 5 HG3 0.02 0.06 -0.02 -0.04 1.46 1.47 1dywA1 LYS 5 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1dywA1 LYS 5 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1dywA1 LYS 5 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1dywA1 LYS 5 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1dywA1 VAL 6 H 0.03 0.65 0.41 -0.55 8.24 8.78 1dywA1 VAL 6 HA 0.10 0.16 1.13 -0.75 4.13 4.77 1dywA1 VAL 6 HB -0.04 0.10 0.18 -0.04 2.12 2.32 1dywA1 VAL 6 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.77 1dywA1 VAL 6 HG23 0.10 -0.00 -0.14 -0.04 0.95 0.87 1dywA1 PHE 7 H -0.19 0.56 0.41 -0.55 8.34 8.56 1dywA1 PHE 7 HA -0.10 0.29 1.11 -0.75 4.62 5.16 1dywA1 PHE 7 HB2 0.03 0.04 -0.07 -0.04 3.15 3.11 1dywA1 PHE 7 HB3 0.00 -0.04 -0.29 -0.04 3.06 2.69 1dywA1 PHE 7 HD2 0.06 -0.04 -0.47 -0.04 7.28 6.79 1dywA1 PHE 7 HE2 0.05 0.04 -0.37 -0.04 7.38 7.05 1dywA1 PHE 7 HZ 0.05 0.08 -0.26 -0.04 7.32 7.15 1dywA1 PHE 8 H 0.22 0.64 0.37 -0.55 8.34 9.01 1dywA1 PHE 8 HA 0.02 0.28 0.94 -0.75 4.62 5.11 1dywA1 PHE 8 HB2 0.17 -0.10 0.12 -0.04 3.15 3.30 1dywA1 PHE 8 HB3 0.14 0.06 -0.02 -0.04 3.06 3.20 1dywA1 PHE 8 HD2 0.15 0.09 -0.00 -0.04 7.28 7.48 1dywA1 PHE 8 HE2 0.18 -0.00 -0.12 -0.04 7.38 7.40 1dywA1 PHE 8 HZ -0.62 -0.00 -0.14 -0.04 7.32 6.52 1dywA1 ASP 9 H 0.28 0.69 0.20 -0.55 8.40 9.03 1dywA1 ASP 9 HA 0.21 0.18 0.96 -0.75 4.63 5.22 1dywA1 ASP 9 HB2 0.18 -0.07 0.09 -0.04 2.71 2.86 1dywA1 ASP 9 HB3 0.13 0.02 -0.03 -0.04 2.70 2.78 1dywA1 ILE 10 H 0.13 0.67 0.29 -0.55 8.25 8.79 1dywA1 ILE 10 HA 0.12 0.30 1.03 -0.75 4.18 4.88 1dywA1 ILE 10 HB 0.12 0.02 -0.02 -0.04 1.89 1.97 1dywA1 ILE 10 HG12 0.24 -0.02 -0.21 -0.04 1.49 1.45 1dywA1 ILE 10 HG13 0.21 -0.01 -0.19 -0.04 1.21 1.18 1dywA1 ILE 10 HG23 0.12 0.00 -0.27 -0.04 0.93 0.75 1dywA1 ILE 10 HD13 0.38 0.01 -0.26 -0.04 0.88 0.97 1dywA1 THR 11 H 0.07 0.52 0.34 -0.55 8.28 8.66 1dywA1 THR 11 HA 0.05 0.33 0.81 -0.75 4.39 4.83 1dywA1 THR 11 HB 0.03 -0.09 -0.46 -0.04 4.32 3.76 1dywA1 THR 11 HG23 0.04 -0.01 -0.29 -0.04 1.22 0.92 1dywA1 ILE 12 H 0.04 0.74 0.14 -0.55 8.25 8.62 1dywA1 ILE 12 HA 0.04 0.28 1.02 -0.75 4.18 4.78 1dywA1 ILE 12 HB 0.03 0.03 0.07 -0.04 1.89 1.98 1dywA1 ILE 12 HG12 0.05 0.03 -0.13 -0.04 1.49 1.39 1dywA1 ILE 12 HG13 0.05 -0.11 -0.47 -0.04 1.21 0.64 1dywA1 ILE 12 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 1dywA1 ILE 12 HD13 0.02 0.03 -0.23 -0.04 0.88 0.66 1dywA1 GLY 13 H 0.03 0.68 0.16 -0.55 8.43 8.75 1dywA1 GLY 13 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 1dywA1 GLY 13 HA3 0.02 0.09 0.49 -0.51 4.01 4.10 1dywA1 GLY 14 H 0.02 0.10 -0.37 -0.55 8.43 7.64 1dywA1 GLY 14 HA2 0.02 -0.01 0.20 -0.51 4.01 3.71 1dywA1 GLY 14 HA3 0.02 0.15 0.49 -0.51 4.01 4.16 1dywA1 LYS 15 H 0.02 0.53 -0.51 -0.55 8.42 7.91 1dywA1 LYS 15 HA 0.02 0.15 0.87 -0.75 4.32 4.61 1dywA1 LYS 15 HB2 0.02 0.08 0.02 -0.04 1.87 1.95 1dywA1 LYS 15 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 1dywA1 LYS 15 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 1dywA1 LYS 15 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.41 1dywA1 LYS 15 HD2 0.02 0.05 -0.10 -0.04 1.69 1.61 1dywA1 LYS 15 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1dywA1 LYS 15 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1dywA1 LYS 15 HE3 0.02 -0.03 0.04 -0.04 2.99 2.97 1dywA1 ALA 16 H 0.02 0.16 0.18 -0.55 8.40 8.22 1dywA1 ALA 16 HA 0.04 0.10 0.52 -0.75 4.34 4.24 1dywA1 ALA 16 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 1dywA1 SER 17 H 0.05 0.67 0.45 -0.55 8.46 9.08 1dywA1 SER 17 HA 0.03 0.19 0.91 -0.75 4.49 4.87 1dywA1 SER 17 HB2 0.05 -0.02 -0.08 -0.04 3.95 3.86 1dywA1 SER 17 HB3 0.03 -0.06 0.09 -0.04 3.93 3.96 1dywA1 GLY 18 H 0.05 0.05 0.14 -0.55 8.43 8.13 1dywA1 GLY 18 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1dywA1 GLY 18 HA3 0.04 0.21 0.86 -0.51 4.01 4.61 1dywA1 ARG 19 H 0.05 0.16 0.20 -0.55 8.46 8.31 1dywA1 ARG 19 HA 0.15 0.34 1.15 -0.75 4.34 5.23 1dywA1 ARG 19 HB2 0.06 -0.01 -0.04 -0.04 1.90 1.86 1dywA1 ARG 19 HB3 0.02 -0.05 0.08 -0.04 1.80 1.81 1dywA1 ARG 19 HG2 0.06 -0.09 -0.53 -0.04 1.67 1.07 1dywA1 ARG 19 HG3 0.19 0.14 -0.18 -0.04 1.67 1.78 1dywA1 ARG 19 HD2 -0.10 -0.02 -0.13 -0.04 3.22 2.93 1dywA1 ARG 19 HD3 -0.14 -0.00 -0.20 -0.04 3.22 2.83 1dywA1 ILE 20 H 0.19 0.60 0.33 -0.55 8.25 8.82 1dywA1 ILE 20 HA 0.05 0.18 0.97 -0.75 4.18 4.63 1dywA1 ILE 20 HB 0.17 -0.05 0.18 -0.04 1.89 2.15 1dywA1 ILE 20 HG12 0.07 0.05 -0.04 -0.04 1.49 1.54 1dywA1 ILE 20 HG13 0.15 -0.02 -0.14 -0.04 1.21 1.16 1dywA1 ILE 20 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 1dywA1 ILE 20 HD13 0.20 0.01 -0.15 -0.04 0.88 0.90 1dywA1 VAL 21 H 0.01 0.52 0.26 -0.55 8.24 8.48 1dywA1 VAL 21 HA 0.05 0.29 1.04 -0.75 4.13 4.76 1dywA1 VAL 21 HB 0.01 -0.13 0.14 -0.04 2.12 2.10 1dywA1 VAL 21 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 1dywA1 VAL 21 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 1dywA1 MET 22 H -0.03 0.85 0.42 -0.55 8.47 9.16 1dywA1 MET 22 HA -0.10 0.17 1.23 -0.75 4.52 5.06 1dywA1 MET 22 HB2 -0.13 -0.04 -0.04 -0.04 2.15 1.90 1dywA1 MET 22 HB3 -0.22 0.05 -0.09 -0.04 2.03 1.73 1dywA1 MET 22 HG2 -0.21 0.02 -0.26 -0.04 2.63 2.14 1dywA1 MET 22 HG3 -0.15 -0.05 -0.50 -0.04 2.56 1.82 1dywA1 MET 22 HE3 -0.75 0.01 -0.26 -0.04 2.10 1.06 1dywA1 GLU 23 H -0.13 0.62 0.37 -0.55 8.60 8.91 1dywA1 GLU 23 HA -0.04 0.27 1.09 -0.75 4.29 4.86 1dywA1 GLU 23 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.06 1dywA1 GLU 23 HB3 -0.05 -0.02 0.14 -0.04 1.99 2.01 1dywA1 GLU 23 HG2 0.03 0.04 -0.28 -0.04 2.34 2.09 1dywA1 GLU 23 HG3 0.03 0.07 0.01 -0.04 2.34 2.40 1dywA1 LEU 24 H -0.03 0.68 0.30 -0.55 8.37 8.78 1dywA1 LEU 24 HA -0.33 0.22 1.16 -0.75 4.35 4.64 1dywA1 LEU 24 HB2 0.05 -0.13 0.10 -0.04 1.64 1.62 1dywA1 LEU 24 HB3 0.08 0.04 0.13 -0.04 1.64 1.84 1dywA1 LEU 24 HG 0.04 0.04 -0.17 -0.04 1.64 1.50 1dywA1 LEU 24 HD13 0.24 0.00 -0.07 -0.04 0.93 1.07 1dywA1 LEU 24 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 1dywA1 TYR 25 H -0.13 0.80 0.22 -0.55 8.29 8.63 1dywA1 TYR 25 HA 0.01 0.21 0.80 -0.75 4.56 4.83 1dywA1 TYR 25 HB2 0.03 0.01 0.16 -0.04 3.06 3.22 1dywA1 TYR 25 HB3 0.01 -0.06 0.12 -0.04 2.98 3.01 1dywA1 TYR 25 HD2 -0.03 0.05 -0.27 -0.04 7.15 6.86 1dywA1 TYR 25 HE2 -0.08 0.03 -0.15 -0.04 6.85 6.61 1dywA1 ASP 26 H 0.11 0.36 -0.04 -0.55 8.40 8.28 1dywA1 ASP 26 HA 0.09 -0.05 0.14 -0.75 4.63 4.06 1dywA1 ASP 26 HB2 0.06 0.70 -0.05 -0.04 2.71 3.37 1dywA1 ASP 26 HB3 0.05 -0.03 -0.04 -0.04 2.70 2.64 1dywA1 ASP 27 H 0.08 0.05 -0.30 -0.55 8.40 7.69 1dywA1 ASP 27 HA 0.03 0.50 0.53 -0.75 4.63 4.94 1dywA1 ASP 27 HB2 0.01 -0.09 0.04 -0.04 2.71 2.63 1dywA1 ASP 27 HB3 0.02 0.69 0.21 -0.04 2.70 3.58 1dywA1 VAL 28 H 0.09 0.19 -0.34 -0.55 8.24 7.63 1dywA1 VAL 28 HA 0.01 0.21 0.81 -0.75 4.13 4.41 1dywA1 VAL 28 HB 0.09 0.02 0.09 -0.04 2.12 2.27 1dywA1 VAL 28 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.84 1dywA1 VAL 28 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 1dywA1 VAL 29 H 0.11 0.53 0.00 -0.55 8.24 8.33 1dywA1 VAL 29 HA 0.04 0.23 0.89 -0.75 4.13 4.54 1dywA1 VAL 29 HB 0.08 -0.25 0.20 -0.04 2.12 2.11 1dywA1 VAL 29 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1dywA1 VAL 29 HG23 0.19 0.02 0.11 -0.04 0.95 1.23 1dywA1 PRO 30 HA 0.05 0.03 0.46 -0.51 4.44 4.46 1dywA1 PRO 30 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 1dywA1 PRO 30 HB3 0.03 0.21 0.14 -0.04 2.02 2.35 1dywA1 PRO 30 HG2 0.01 -0.06 0.06 -0.04 2.03 2.00 1dywA1 PRO 30 HG3 0.01 0.16 0.02 -0.04 2.03 2.18 1dywA1 PRO 30 HD2 0.02 0.15 -0.07 -0.04 3.68 3.75 1dywA1 PRO 30 HD3 0.03 0.27 -0.49 -0.04 3.65 3.42 1dywA1 LYS 31 H 0.02 0.18 -0.14 -0.55 8.42 7.93 1dywA1 LYS 31 HA 0.01 0.11 0.42 -0.75 4.32 4.11 1dywA1 LYS 31 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 1dywA1 LYS 31 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1dywA1 LYS 31 HG2 -0.46 -0.04 -0.09 -0.04 1.46 0.83 1dywA1 LYS 31 HG3 -0.40 0.02 0.03 -0.04 1.46 1.07 1dywA1 LYS 31 HD2 -0.17 0.03 0.00 -0.04 1.69 1.50 1dywA1 LYS 31 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.58 1dywA1 LYS 31 HE2 -1.25 -0.05 -0.02 -0.04 2.99 1.62 1dywA1 LYS 31 HE3 -0.69 0.01 -0.01 -0.04 2.99 2.27 1dywA1 THR 32 H 0.08 0.10 -0.23 -0.55 8.28 7.68 1dywA1 THR 32 HA 0.21 0.11 0.48 -0.75 4.39 4.44 1dywA1 THR 32 HB 0.05 0.08 0.10 -0.04 4.32 4.51 1dywA1 THR 32 HG23 -0.25 0.01 -0.10 -0.04 1.22 0.84 1dywA1 ALA 33 H 0.07 0.73 0.01 -0.55 8.40 8.66 1dywA1 ALA 33 HA 0.14 0.03 0.42 -0.75 4.34 4.17 1dywA1 ALA 33 HB3 0.12 0.01 -0.07 -0.04 1.41 1.43 1dywA1 GLY 34 H 0.05 0.47 -0.37 -0.55 8.43 8.04 1dywA1 GLY 34 HA2 0.03 -0.01 0.38 -0.51 4.01 3.89 1dywA1 GLY 34 HA3 0.03 0.15 0.28 -0.51 4.01 3.96 1dywA1 ASN 35 H 0.00 0.45 -0.19 -0.55 8.53 8.24 1dywA1 ASN 35 HA -0.27 -0.02 0.48 -0.75 4.76 4.20 1dywA1 ASN 35 HB2 -0.20 0.08 0.17 -0.04 2.88 2.89 1dywA1 ASN 35 HB3 0.02 0.17 0.17 -0.04 2.79 3.11 1dywA1 ASN 35 HD21 0.23 0.23 0.09 -0.04 7.03 7.54 1dywA1 ASN 35 HD22 0.24 0.02 -0.02 -0.04 7.74 7.94 1dywA1 PHE 36 H 0.10 0.45 -0.21 -0.55 8.34 8.13 1dywA1 PHE 36 HA 0.07 0.05 0.36 -0.75 4.62 4.35 1dywA1 PHE 36 HB2 -0.16 0.07 0.04 -0.04 3.15 3.06 1dywA1 PHE 36 HB3 0.11 0.06 0.05 -0.04 3.06 3.24 1dywA1 PHE 36 HD2 0.16 0.03 -0.18 -0.04 7.28 7.25 1dywA1 PHE 36 HE2 -0.92 -0.01 -0.16 -0.04 7.38 6.24 1dywA1 PHE 36 HZ -0.48 -0.01 -0.17 -0.04 7.32 6.62 1dywA1 ARG 37 H 0.13 0.63 -0.15 -0.55 8.46 8.51 1dywA1 ARG 37 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 1dywA1 ARG 37 HB2 0.08 0.04 0.08 -0.04 1.90 2.06 1dywA1 ARG 37 HB3 0.01 0.11 0.15 -0.04 1.80 2.03 1dywA1 ARG 37 HG2 -0.02 -0.03 -0.15 -0.04 1.67 1.44 1dywA1 ARG 37 HG3 0.03 -0.06 -0.03 -0.04 1.67 1.57 1dywA1 ARG 37 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1dywA1 ARG 37 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 1dywA1 ALA 38 H -0.09 0.68 -0.09 -0.55 8.40 8.35 1dywA1 ALA 38 HA -0.13 -0.05 0.43 -0.75 4.34 3.84 1dywA1 ALA 38 HB3 -0.17 0.01 0.09 -0.04 1.41 1.30 1dywA1 LEU 39 H -0.28 0.46 -0.36 -0.55 8.37 7.65 1dywA1 LEU 39 HA -0.42 0.26 0.56 -0.75 4.35 3.99 1dywA1 LEU 39 HB2 -0.87 0.10 0.10 -0.04 1.64 0.93 1dywA1 LEU 39 HB3 -1.40 -0.13 -0.01 -0.04 1.64 0.06 1dywA1 LEU 39 HG -0.27 0.17 0.04 -0.04 1.64 1.54 1dywA1 LEU 39 HD13 -0.03 -0.04 -0.04 -0.04 0.93 0.78 1dywA1 LEU 39 HD23 -0.24 0.02 -0.16 -0.04 0.89 0.47 1dywA1 CYS 40 H -0.25 0.42 -0.23 -0.55 8.50 7.89 1dywA1 CYS 40 HA 0.02 0.00 0.63 -0.75 4.58 4.47 1dywA1 CYS 40 HB2 -0.10 0.16 0.17 -0.04 2.97 3.15 1dywA1 CYS 40 HB3 -0.11 -0.09 0.01 -0.04 2.97 2.74 1dywA1 THR 41 H -0.14 0.36 -0.03 -0.55 8.28 7.92 1dywA1 THR 41 HA -0.08 0.12 0.61 -0.75 4.39 4.29 1dywA1 THR 41 HB -0.10 0.03 0.14 -0.04 4.32 4.35 1dywA1 THR 41 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 1dywA1 GLY 42 H -0.28 0.36 -0.16 -0.55 8.43 7.80 1dywA1 GLY 42 HA2 -0.48 0.32 0.37 -0.51 4.01 3.72 1dywA1 GLY 42 HA3 -1.11 0.05 0.46 -0.51 4.01 2.90 1dywA1 GLU 43 H -0.22 0.07 -0.16 -0.55 8.60 7.74 1dywA1 GLU 43 HA -0.16 0.11 0.22 -0.75 4.29 3.70 1dywA1 GLU 43 HB2 -0.10 0.02 0.09 -0.04 2.09 2.05 1dywA1 GLU 43 HB3 -0.12 -0.01 0.05 -0.04 1.99 1.87 1dywA1 GLU 43 HG2 -0.15 -0.03 0.08 -0.04 2.34 2.20 1dywA1 GLU 43 HG3 -0.11 0.05 -0.24 -0.04 2.34 2.00 1dywA1 ASN 44 H -0.19 0.14 -0.31 -0.55 8.53 7.63 1dywA1 ASN 44 HA -0.11 0.19 0.87 -0.75 4.76 4.95 1dywA1 ASN 44 HB2 -0.17 -0.02 0.02 -0.04 2.88 2.67 1dywA1 ASN 44 HB3 -0.12 0.05 0.11 -0.04 2.79 2.79 1dywA1 ASN 44 HD21 -0.08 -0.04 -0.04 -0.04 7.03 6.83 1dywA1 ASN 44 HD22 -0.08 0.06 0.05 -0.04 7.74 7.73 1dywA1 GLY 45 H -0.17 0.48 -0.19 -0.55 8.43 8.00 1dywA1 GLY 45 HA2 -0.13 0.05 0.29 -0.51 4.01 3.71 1dywA1 GLY 45 HA3 -0.09 -0.02 0.17 -0.51 4.01 3.55 1dywA1 ILE 46 H -0.07 0.11 0.14 -0.55 8.25 7.88 1dywA1 ILE 46 HA -0.06 0.03 0.38 -0.75 4.18 3.77 1dywA1 ILE 46 HB -0.04 -0.01 0.09 -0.04 1.89 1.89 1dywA1 ILE 46 HG12 -0.05 -0.10 -0.05 -0.04 1.49 1.25 1dywA1 ILE 46 HG13 -0.03 0.02 -0.04 -0.04 1.21 1.12 1dywA1 ILE 46 HG23 -0.02 0.04 -0.29 -0.04 0.93 0.62 1dywA1 ILE 46 HD13 -0.04 0.04 -0.27 -0.04 0.88 0.57 1dywA1 GLY 47 H -0.02 0.43 0.13 -0.55 8.43 8.43 1dywA1 GLY 47 HA2 -0.02 0.21 0.58 -0.51 4.01 4.27 1dywA1 GLY 47 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1dywA1 LYS 48 H 0.02 0.19 0.10 -0.55 8.42 8.18 1dywA1 LYS 48 HA 0.01 0.11 0.28 -0.75 4.32 3.96 1dywA1 LYS 48 HB2 0.03 0.00 0.11 -0.04 1.87 1.97 1dywA1 LYS 48 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 1dywA1 LYS 48 HG2 0.02 0.09 0.11 -0.04 1.46 1.64 1dywA1 LYS 48 HG3 0.01 0.00 0.07 -0.04 1.46 1.51 1dywA1 LYS 48 HD2 0.00 -0.11 -0.13 -0.04 1.69 1.42 1dywA1 LYS 48 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 1dywA1 LYS 48 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1dywA1 LYS 48 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1dywA1 SER 49 H 0.04 -0.01 -0.41 -0.55 8.46 7.54 1dywA1 SER 49 HA 0.02 0.14 0.41 -0.75 4.49 4.31 1dywA1 SER 49 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 1dywA1 SER 49 HB3 0.05 -0.01 0.00 -0.04 3.93 3.93 1dywA1 GLY 50 H 0.02 0.60 -0.39 -0.55 8.43 8.11 1dywA1 GLY 50 HA2 0.00 0.03 0.25 -0.51 4.01 3.79 1dywA1 GLY 50 HA3 0.01 0.14 0.66 -0.51 4.01 4.30 1dywA1 LYS 51 H 0.04 -0.04 -0.37 -0.55 8.42 7.49 1dywA1 LYS 51 HA 0.01 0.24 0.86 -0.75 4.32 4.68 1dywA1 LYS 51 HB2 0.14 -0.09 -0.12 -0.04 1.87 1.75 1dywA1 LYS 51 HB3 0.07 0.12 0.08 -0.04 1.79 2.02 1dywA1 LYS 51 HG2 0.05 -0.04 -0.27 -0.04 1.46 1.16 1dywA1 LYS 51 HG3 0.08 -0.03 0.01 -0.04 1.46 1.48 1dywA1 LYS 51 HD2 0.03 0.03 -0.00 -0.04 1.69 1.71 1dywA1 LYS 51 HD3 0.02 0.01 -0.14 -0.04 1.68 1.53 1dywA1 LYS 51 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1dywA1 LYS 51 HE3 0.04 0.03 0.06 -0.04 2.99 3.08 1dywA1 PRO 52 HA -0.12 0.10 0.36 -0.51 4.44 4.27 1dywA1 PRO 52 HB2 -0.12 0.04 0.04 -0.04 2.28 2.20 1dywA1 PRO 52 HB3 -0.09 0.04 -0.01 -0.04 2.02 1.92 1dywA1 PRO 52 HG2 -0.03 0.06 0.07 -0.04 2.03 2.08 1dywA1 PRO 52 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 1dywA1 PRO 52 HD2 -0.02 0.14 0.20 -0.04 3.68 3.96 1dywA1 PRO 52 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 1dywA1 LEU 53 H -0.20 0.82 0.25 -0.55 8.37 8.69 1dywA1 LEU 53 HA -0.67 0.02 0.60 -0.75 4.35 3.54 1dywA1 LEU 53 HB2 -0.21 0.11 -0.01 -0.04 1.64 1.49 1dywA1 LEU 53 HB3 -0.22 -0.11 0.02 -0.04 1.64 1.29 1dywA1 LEU 53 HG -0.07 -0.04 -0.05 -0.04 1.64 1.44 1dywA1 LEU 53 HD13 -0.09 0.02 -0.19 -0.04 0.93 0.62 1dywA1 LEU 53 HD23 0.09 -0.04 -0.17 -0.04 0.89 0.73 1dywA1 HIS 54 H -1.21 0.49 -0.10 -0.55 8.41 7.04 1dywA1 HIS 54 HA -0.50 0.27 0.89 -0.75 4.63 4.54 1dywA1 HIS 54 HB2 -0.31 -0.01 -0.46 -0.04 3.26 2.44 1dywA1 HIS 54 HB3 -0.29 0.07 -0.08 -0.04 3.20 2.86 1dywA1 HIS 54 HD2 -0.24 0.25 -0.05 -0.04 6.97 6.88 1dywA1 HIS 54 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.59 1dywA1 PHE 55 H -0.24 0.63 0.22 -0.55 8.34 8.41 1dywA1 PHE 55 HA -0.02 0.01 0.50 -0.75 4.62 4.35 1dywA1 PHE 55 HB2 -0.19 0.08 0.03 -0.04 3.15 3.03 1dywA1 PHE 55 HB3 -0.29 -0.07 0.04 -0.04 3.06 2.69 1dywA1 PHE 55 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.15 1dywA1 PHE 55 HE2 -0.64 0.04 -0.00 -0.04 7.38 6.74 1dywA1 PHE 55 HZ 0.10 0.07 -0.02 -0.04 7.32 7.43 1dywA1 LYS 56 H -0.86 0.06 -0.31 -0.55 8.42 6.76 1dywA1 LYS 56 HA -0.24 0.11 0.30 -0.75 4.32 3.72 1dywA1 LYS 56 HB2 -0.65 -0.02 0.02 -0.04 1.87 1.17 1dywA1 LYS 56 HB3 -0.80 -0.00 0.02 -0.04 1.79 0.97 1dywA1 LYS 56 HG2 -0.13 -0.01 -0.19 -0.04 1.46 1.08 1dywA1 LYS 56 HG3 -0.13 0.09 -0.10 -0.04 1.46 1.28 1dywA1 LYS 56 HD2 -0.05 -0.16 0.08 -0.04 1.69 1.51 1dywA1 LYS 56 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1dywA1 LYS 56 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1dywA1 LYS 56 HE3 -0.00 0.17 0.12 -0.04 2.99 3.23 1dywA1 GLY 57 H -0.12 0.71 0.31 -0.55 8.43 8.79 1dywA1 GLY 57 HA2 -0.05 -0.06 0.32 -0.51 4.01 3.71 1dywA1 GLY 57 HA3 -0.06 0.08 0.58 -0.51 4.01 4.10 1dywA1 SER 58 H -0.08 0.47 -0.30 -0.55 8.46 8.00 1dywA1 SER 58 HA -0.01 0.16 0.58 -0.75 4.49 4.47 1dywA1 SER 58 HB2 0.04 -0.17 0.00 -0.04 3.95 3.79 1dywA1 SER 58 HB3 0.14 0.09 -0.05 -0.04 3.93 4.07 1dywA1 LYS 59 H -0.05 0.13 0.17 -0.55 8.42 8.10 1dywA1 LYS 59 HA -0.16 0.20 1.14 -0.75 4.32 4.74 1dywA1 LYS 59 HB2 0.01 -0.01 -0.06 -0.04 1.87 1.76 1dywA1 LYS 59 HB3 0.02 0.08 -0.05 -0.04 1.79 1.79 1dywA1 LYS 59 HG2 0.00 -0.07 -0.28 -0.04 1.46 1.08 1dywA1 LYS 59 HG3 -0.02 0.04 -0.35 -0.04 1.46 1.09 1dywA1 LYS 59 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.54 1dywA1 LYS 59 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 1dywA1 LYS 59 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.86 1dywA1 LYS 59 HE3 0.04 0.02 -0.10 -0.04 2.99 2.91 1dywA1 PHE 60 H 0.05 0.77 0.29 -0.55 8.34 8.90 1dywA1 PHE 60 HA -0.15 0.09 0.86 -0.75 4.62 4.67 1dywA1 PHE 60 HB2 -0.06 0.03 0.20 -0.04 3.15 3.27 1dywA1 PHE 60 HB3 -0.13 0.01 -0.01 -0.04 3.06 2.89 1dywA1 PHE 60 HD2 -0.12 0.04 -0.33 -0.04 7.28 6.83 1dywA1 PHE 60 HE2 0.07 -0.01 -0.22 -0.04 7.38 7.18 1dywA1 PHE 60 HZ 0.26 -0.02 -0.16 -0.04 7.32 7.36 1dywA1 HIS 61 H -0.07 0.16 0.19 -0.55 8.41 8.14 1dywA1 HIS 61 HA 0.01 0.10 0.39 -0.75 4.63 4.37 1dywA1 HIS 61 HB2 -0.02 0.10 0.08 -0.04 3.26 3.38 1dywA1 HIS 61 HB3 -0.03 -0.03 0.00 -0.04 3.20 3.10 1dywA1 HIS 61 HD2 -0.02 0.12 -0.40 -0.04 6.97 6.62 1dywA1 HIS 61 HE1 -0.08 -0.02 -0.18 -0.04 7.75 7.42 1dywA1 ARG 62 H -0.46 0.25 -0.11 -0.55 8.46 7.58 1dywA1 ARG 62 HA -0.09 0.46 0.91 -0.75 4.34 4.86 1dywA1 ARG 62 HB2 -0.12 0.04 -0.17 -0.04 1.90 1.61 1dywA1 ARG 62 HB3 -0.43 -0.12 0.08 -0.04 1.80 1.29 1dywA1 ARG 62 HG2 -0.15 -0.06 -0.25 -0.04 1.67 1.17 1dywA1 ARG 62 HG3 -0.06 0.07 -0.00 -0.04 1.67 1.64 1dywA1 ARG 62 HD2 0.00 0.04 -0.06 -0.04 3.22 3.17 1dywA1 ARG 62 HD3 -0.10 -0.08 -0.07 -0.04 3.22 2.92 1dywA1 ILE 63 H -0.06 0.73 0.19 -0.55 8.25 8.56 1dywA1 ILE 63 HA -0.10 0.10 1.00 -0.75 4.18 4.42 1dywA1 ILE 63 HB -0.03 0.04 0.07 -0.04 1.89 1.92 1dywA1 ILE 63 HG12 -0.08 -0.11 -0.13 -0.04 1.49 1.13 1dywA1 ILE 63 HG13 -0.03 -0.01 -0.50 -0.04 1.21 0.63 1dywA1 ILE 63 HG23 -0.06 0.02 -0.16 -0.04 0.93 0.69 1dywA1 ILE 63 HD13 0.01 0.03 -0.06 -0.04 0.88 0.81 1dywA1 ILE 64 H -0.07 0.47 0.24 -0.55 8.25 8.34 1dywA1 ILE 64 HA 0.03 0.36 0.88 -0.75 4.18 4.69 1dywA1 ILE 64 HB 0.07 -0.15 0.13 -0.04 1.89 1.91 1dywA1 ILE 64 HG12 0.03 0.16 -0.08 -0.04 1.49 1.57 1dywA1 ILE 64 HG13 -0.04 -0.13 -0.30 -0.04 1.21 0.70 1dywA1 ILE 64 HG23 0.20 0.04 -0.13 -0.04 0.93 1.00 1dywA1 ILE 64 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 1dywA1 PRO 65 HA 0.03 -0.00 0.29 -0.51 4.44 4.25 1dywA1 PRO 65 HB2 0.03 0.02 -0.14 -0.04 2.28 2.15 1dywA1 PRO 65 HB3 0.02 0.10 -0.02 -0.04 2.02 2.08 1dywA1 PRO 65 HG2 0.02 -0.03 -0.09 -0.04 2.03 1.90 1dywA1 PRO 65 HG3 0.01 0.16 -0.17 -0.04 2.03 1.99 1dywA1 PRO 65 HD2 0.04 0.12 -0.30 -0.04 3.68 3.50 1dywA1 PRO 65 HD3 0.02 0.18 -0.29 -0.04 3.65 3.52 1dywA1 ASN 66 H 0.06 0.11 0.11 -0.55 8.53 8.26 1dywA1 ASN 66 HA 0.08 0.01 0.23 -0.75 4.76 4.33 1dywA1 ASN 66 HB2 0.05 0.23 -0.00 -0.04 2.88 3.11 1dywA1 ASN 66 HB3 0.06 -0.02 0.17 -0.04 2.79 2.95 1dywA1 ASN 66 HD21 0.02 0.01 -0.13 -0.04 7.03 6.89 1dywA1 ASN 66 HD22 0.03 0.12 -0.41 -0.04 7.74 7.44 1dywA1 PHE 67 H 0.18 0.13 -0.25 -0.55 8.34 7.85 1dywA1 PHE 67 HA 0.12 0.11 0.64 -0.75 4.62 4.74 1dywA1 PHE 67 HB2 0.07 0.12 -0.28 -0.04 3.15 3.01 1dywA1 PHE 67 HB3 0.01 0.00 0.08 -0.04 3.06 3.12 1dywA1 PHE 67 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.15 1dywA1 PHE 67 HE2 -0.08 -0.02 -0.09 -0.04 7.38 7.15 1dywA1 PHE 67 HZ 0.08 0.00 -0.09 -0.04 7.32 7.26 1dywA1 MET 68 H 0.01 0.50 0.25 -0.55 8.47 8.69 1dywA1 MET 68 HA 0.00 0.02 0.69 -0.75 4.52 4.48 1dywA1 MET 68 HB2 0.04 0.08 -0.16 -0.04 2.15 2.08 1dywA1 MET 68 HB3 -0.03 0.06 -0.21 -0.04 2.03 1.80 1dywA1 MET 68 HG2 -1.18 0.02 -0.26 -0.04 2.63 1.16 1dywA1 MET 68 HG3 -1.23 -0.08 -0.22 -0.04 2.56 0.99 1dywA1 MET 68 HE3 -0.49 -0.02 -0.13 -0.04 2.10 1.42 1dywA1 ILE 69 H -0.05 0.63 0.34 -0.55 8.25 8.63 1dywA1 ILE 69 HA -0.14 0.23 1.09 -0.75 4.18 4.62 1dywA1 ILE 69 HB -0.39 0.05 0.03 -0.04 1.89 1.54 1dywA1 ILE 69 HG12 -0.14 0.08 0.15 -0.04 1.49 1.54 1dywA1 ILE 69 HG13 -0.17 -0.12 0.06 -0.04 1.21 0.94 1dywA1 ILE 69 HG23 -0.18 0.00 -0.13 -0.04 0.93 0.58 1dywA1 ILE 69 HD13 -0.69 0.01 -0.04 -0.04 0.88 0.11 1dywA1 GLN 70 H -0.13 0.79 0.36 -0.55 8.47 8.95 1dywA1 GLN 70 HA -0.15 0.22 1.23 -0.75 4.36 4.91 1dywA1 GLN 70 HB2 -0.16 -0.05 -0.11 -0.04 2.15 1.79 1dywA1 GLN 70 HB3 -0.28 0.10 0.15 -0.04 2.02 1.96 1dywA1 GLN 70 HG2 -0.20 -0.11 -0.21 -0.04 2.40 1.83 1dywA1 GLN 70 HG3 -0.07 0.16 0.07 -0.04 2.39 2.50 1dywA1 GLN 70 HE21 0.07 0.06 -0.06 -0.04 6.97 6.99 1dywA1 GLN 70 HE22 0.15 -0.06 -0.07 -0.04 7.69 7.66 1dywA1 GLY 71 H -0.76 0.44 0.31 -0.55 8.43 7.88 1dywA1 GLY 71 HA2 -0.13 0.08 0.82 -0.51 4.01 4.27 1dywA1 GLY 71 HA3 -0.55 0.07 0.40 -0.51 4.01 3.41 1dywA1 GLY 72 H -0.08 0.25 0.11 -0.55 8.43 8.16 1dywA1 GLY 72 HA2 0.54 0.09 0.28 -0.51 4.01 4.41 1dywA1 GLY 72 HA3 0.39 0.30 0.66 -0.51 4.01 4.86 1dywA1 ASP 73 H 0.02 0.17 -0.20 -0.55 8.40 7.85 1dywA1 ASP 73 HA -0.26 0.19 0.76 -0.75 4.63 4.56 1dywA1 ASP 73 HB2 -0.21 0.21 -0.08 -0.04 2.71 2.59 1dywA1 ASP 73 HB3 -0.28 0.11 0.14 -0.04 2.70 2.63 1dywA1 PHE 74 H -0.71 0.44 -0.10 -0.55 8.34 7.41 1dywA1 PHE 74 HA 0.00 0.17 0.57 -0.75 4.62 4.60 1dywA1 PHE 74 HB2 0.00 0.16 0.15 -0.04 3.15 3.43 1dywA1 PHE 74 HB3 0.05 -0.00 0.01 -0.04 3.06 3.08 1dywA1 PHE 74 HD2 0.11 -0.04 -0.22 -0.04 7.28 7.09 1dywA1 PHE 74 HE2 -0.10 -0.01 -0.07 -0.04 7.38 7.16 1dywA1 PHE 74 HZ -0.08 0.26 0.06 -0.04 7.32 7.52 1dywA1 THR 75 H -0.16 -0.26 -0.22 -0.55 8.28 7.10 1dywA1 THR 75 HA 0.09 0.50 1.29 -0.75 4.39 5.52 1dywA1 THR 75 HB 0.03 0.14 0.04 -0.04 4.32 4.49 1dywA1 THR 75 HG23 0.07 0.01 -0.17 -0.04 1.22 1.09 1dywA1 ARG 76 H -0.09 -0.29 0.06 -0.55 8.46 7.60 1dywA1 ARG 76 HA -0.03 0.42 0.98 -0.75 4.34 4.95 1dywA1 ARG 76 HB2 -0.08 -0.31 0.05 -0.04 1.90 1.52 1dywA1 ARG 76 HB3 -0.06 0.06 0.00 -0.04 1.80 1.76 1dywA1 ARG 76 HG2 -0.04 0.04 -0.23 -0.04 1.67 1.40 1dywA1 ARG 76 HG3 -0.03 0.09 -0.05 -0.04 1.67 1.64 1dywA1 ARG 76 HD2 -0.01 0.09 -0.11 -0.04 3.22 3.15 1dywA1 ARG 76 HD3 -0.02 0.28 -0.74 -0.04 3.22 2.70 1dywA1 GLY 77 H -0.10 -0.12 0.08 -0.55 8.43 7.74 1dywA1 GLY 77 HA2 -0.09 0.18 0.43 -0.51 4.01 4.02 1dywA1 GLY 77 HA3 -0.05 0.16 0.39 -0.51 4.01 4.01 1dywA1 ASN 78 H -0.21 -0.26 -0.19 -0.55 8.53 7.32 1dywA1 ASN 78 HA -0.15 0.33 0.91 -0.75 4.76 5.09 1dywA1 ASN 78 HB2 -0.05 0.07 0.10 -0.04 2.88 2.96 1dywA1 ASN 78 HB3 -0.06 0.17 -0.23 -0.04 2.79 2.63 1dywA1 ASN 78 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 1dywA1 ASN 78 HD22 -0.03 0.08 -0.04 -0.04 7.74 7.71 1dywA1 GLY 79 H -0.52 -0.11 0.03 -0.55 8.43 7.28 1dywA1 GLY 79 HA2 -0.21 -0.00 0.29 -0.51 4.01 3.58 1dywA1 GLY 79 HA3 -0.07 0.35 0.87 -0.51 4.01 4.65 1dywA1 THR 80 H -0.12 -0.07 -0.26 -0.55 8.28 7.28 1dywA1 THR 80 HA -0.03 0.29 0.68 -0.75 4.39 4.58 1dywA1 THR 80 HB -0.02 0.06 0.07 -0.04 4.32 4.39 1dywA1 THR 80 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 1dywA1 GLY 81 H -0.12 -0.26 -0.14 -0.55 8.43 7.37 1dywA1 GLY 81 HA2 -0.05 0.42 0.87 -0.51 4.01 4.74 1dywA1 GLY 81 HA3 -0.09 -0.20 0.34 -0.51 4.01 3.55 1dywA1 GLY 82 H -0.18 -0.02 0.14 -0.55 8.43 7.82 1dywA1 GLY 82 HA2 -0.68 -0.02 0.47 -0.51 4.01 3.28 1dywA1 GLY 82 HA3 -0.23 0.14 0.83 -0.51 4.01 4.24 1dywA1 GLU 83 H -0.29 0.26 0.11 -0.55 8.60 8.13 1dywA1 GLU 83 HA 0.04 0.24 0.56 -0.75 4.29 4.39 1dywA1 GLU 83 HB2 0.04 0.15 -0.02 -0.04 2.09 2.23 1dywA1 GLU 83 HB3 0.15 -0.09 -0.14 -0.04 1.99 1.87 1dywA1 GLU 83 HG2 0.09 0.25 -0.36 -0.04 2.34 2.28 1dywA1 GLU 83 HG3 0.07 -0.06 -0.16 -0.04 2.34 2.15 1dywA1 SER 84 H 0.14 0.28 -0.00 -0.55 8.46 8.33 1dywA1 SER 84 HA 0.09 0.21 0.47 -0.75 4.49 4.51 1dywA1 SER 84 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 1dywA1 SER 84 HB3 0.41 0.28 -0.01 -0.04 3.93 4.57 1dywA1 ILE 85 H -0.34 0.17 0.12 -0.55 8.25 7.65 1dywA1 ILE 85 HA -0.17 0.17 0.39 -0.75 4.18 3.81 1dywA1 ILE 85 HB -0.30 0.06 0.06 -0.04 1.89 1.68 1dywA1 ILE 85 HG12 -1.00 -0.10 0.07 -0.04 1.49 0.41 1dywA1 ILE 85 HG13 -1.19 0.05 -0.27 -0.04 1.21 -0.24 1dywA1 ILE 85 HG23 -0.25 0.01 0.00 -0.04 0.93 0.65 1dywA1 ILE 85 HD13 -0.36 0.01 -0.09 -0.04 0.88 0.40 1dywA1 TYR 86 H -0.40 -0.05 -0.40 -0.55 8.29 6.89 1dywA1 TYR 86 HA -0.07 0.16 0.42 -0.75 4.56 4.31 1dywA1 TYR 86 HB2 -0.08 -0.03 -0.10 -0.04 3.06 2.81 1dywA1 TYR 86 HB3 -0.07 0.07 0.04 -0.04 2.98 2.98 1dywA1 TYR 86 HD2 -0.57 0.05 -0.07 -0.04 7.15 6.53 1dywA1 TYR 86 HE2 -0.57 0.05 -0.03 -0.04 6.85 6.26 1dywA1 GLY 87 H 0.05 0.15 -0.37 -0.55 8.43 7.72 1dywA1 GLY 87 HA2 0.03 0.01 0.16 -0.51 4.01 3.70 1dywA1 GLY 87 HA3 0.06 0.34 1.11 -0.51 4.01 5.01 1dywA1 GLU 88 H 0.13 -0.02 -0.12 -0.55 8.60 8.05 1dywA1 GLU 88 HA 0.07 -0.04 0.28 -0.75 4.29 3.85 1dywA1 GLU 88 HB2 0.05 0.42 0.65 -0.04 2.09 3.18 1dywA1 GLU 88 HB3 0.06 -0.03 0.10 -0.04 1.99 2.08 1dywA1 GLU 88 HG2 0.04 0.02 -0.10 -0.04 2.34 2.26 1dywA1 GLU 88 HG3 0.04 -0.04 0.08 -0.04 2.34 2.38 1dywA1 LYS 89 H 0.12 0.29 0.09 -0.55 8.42 8.38 1dywA1 LYS 89 HA 0.16 0.44 0.74 -0.75 4.32 4.90 1dywA1 LYS 89 HB2 0.06 -0.05 -0.03 -0.04 1.87 1.82 1dywA1 LYS 89 HB3 0.04 0.08 -0.08 -0.04 1.79 1.79 1dywA1 LYS 89 HG2 0.05 -0.07 -0.26 -0.04 1.46 1.14 1dywA1 LYS 89 HG3 0.03 0.01 -0.08 -0.04 1.46 1.38 1dywA1 LYS 89 HD2 0.03 0.14 -0.66 -0.04 1.69 1.16 1dywA1 LYS 89 HD3 0.09 0.24 0.31 -0.04 1.68 2.28 1dywA1 LYS 89 HE2 0.03 -0.04 -0.11 -0.04 2.99 2.84 1dywA1 LYS 89 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 1dywA1 PHE 90 H 0.01 0.47 0.18 -0.55 8.34 8.45 1dywA1 PHE 90 HA 0.01 0.19 0.69 -0.75 4.62 4.75 1dywA1 PHE 90 HB2 -0.07 0.05 0.11 -0.04 3.15 3.19 1dywA1 PHE 90 HB3 0.08 -0.05 -0.17 -0.04 3.06 2.88 1dywA1 PHE 90 HD2 0.05 0.05 -0.13 -0.04 7.28 7.21 1dywA1 PHE 90 HE2 0.05 0.03 -0.12 -0.04 7.38 7.30 1dywA1 PHE 90 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1dywA1 PRO 91 HA -0.07 -0.02 0.54 -0.51 4.44 4.39 1dywA1 PRO 91 HB2 -0.00 0.09 -0.14 -0.04 2.28 2.19 1dywA1 PRO 91 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1dywA1 PRO 91 HG2 0.02 0.05 0.04 -0.04 2.03 2.11 1dywA1 PRO 91 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 1dywA1 PRO 91 HD2 0.14 0.07 0.14 -0.04 3.68 3.99 1dywA1 PRO 91 HD3 0.12 0.16 0.22 -0.04 3.65 4.10 1dywA1 ASP 92 H -0.07 0.05 0.21 -0.55 8.40 8.05 1dywA1 ASP 92 HA -0.21 0.01 0.56 -0.75 4.63 4.23 1dywA1 ASP 92 HB2 -0.10 0.05 0.11 -0.04 2.71 2.72 1dywA1 ASP 92 HB3 -0.56 0.04 -0.05 -0.04 2.70 2.09 1dywA1 GLU 93 H -0.15 0.07 0.23 -0.55 8.60 8.20 1dywA1 GLU 93 HA -0.04 0.13 0.41 -0.75 4.29 4.03 1dywA1 GLU 93 HB2 0.06 0.03 0.12 -0.04 2.09 2.25 1dywA1 GLU 93 HB3 -0.03 -0.04 0.20 -0.04 1.99 2.08 1dywA1 GLU 93 HG2 -0.01 0.11 -0.06 -0.04 2.34 2.33 1dywA1 GLU 93 HG3 -0.01 0.07 0.07 -0.04 2.34 2.44 1dywA1 ASN 94 H -0.27 0.23 0.18 -0.55 8.53 8.13 1dywA1 ASN 94 HA -0.19 0.14 0.20 -0.75 4.76 4.15 1dywA1 ASN 94 HB2 -0.02 -0.08 0.23 -0.04 2.88 2.97 1dywA1 ASN 94 HB3 -0.05 0.33 0.26 -0.04 2.79 3.29 1dywA1 ASN 94 HD21 0.01 0.37 0.05 -0.04 7.03 7.42 1dywA1 ASN 94 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.73 1dywA1 PHE 95 H 0.07 0.23 0.09 -0.55 8.34 8.17 1dywA1 PHE 95 HA 0.05 0.16 0.83 -0.75 4.62 4.90 1dywA1 PHE 95 HB2 0.03 0.05 0.07 -0.04 3.15 3.26 1dywA1 PHE 95 HB3 0.05 -0.02 0.21 -0.04 3.06 3.26 1dywA1 PHE 95 HD2 0.06 0.06 -0.07 -0.04 7.28 7.28 1dywA1 PHE 95 HE2 0.04 -0.04 -0.51 -0.04 7.38 6.83 1dywA1 PHE 95 HZ -0.01 0.00 -0.24 -0.04 7.32 7.03 1dywA1 LYS 96 H 0.05 0.08 -0.08 -0.55 8.42 7.91 1dywA1 LYS 96 HA 0.05 0.07 0.39 -0.75 4.32 4.08 1dywA1 LYS 96 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1dywA1 LYS 96 HB3 0.00 0.01 0.00 -0.04 1.79 1.77 1dywA1 LYS 96 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 1dywA1 LYS 96 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1dywA1 LYS 96 HD2 -0.01 0.05 0.02 -0.04 1.69 1.70 1dywA1 LYS 96 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1dywA1 LYS 96 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1dywA1 LYS 96 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 1dywA1 GLU 97 H 0.05 0.05 -0.12 -0.55 8.60 8.04 1dywA1 GLU 97 HA -0.02 0.13 0.64 -0.75 4.29 4.28 1dywA1 GLU 97 HB2 0.07 0.07 0.06 -0.04 2.09 2.24 1dywA1 GLU 97 HB3 0.02 0.02 -0.02 -0.04 1.99 1.98 1dywA1 GLU 97 HG2 -0.05 -0.07 -0.08 -0.04 2.34 2.10 1dywA1 GLU 97 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.21 1dywA1 LYS 98 H -0.02 0.13 0.18 -0.55 8.42 8.15 1dywA1 LYS 98 HA 0.02 0.22 0.98 -0.75 4.32 4.79 1dywA1 LYS 98 HB2 0.01 -0.02 0.00 -0.04 1.87 1.83 1dywA1 LYS 98 HB3 0.05 -0.03 0.02 -0.04 1.79 1.79 1dywA1 LYS 98 HG2 0.02 0.06 -0.04 -0.04 1.46 1.46 1dywA1 LYS 98 HG3 0.04 -0.00 -0.02 -0.04 1.46 1.44 1dywA1 LYS 98 HD2 0.08 0.11 -0.43 -0.04 1.69 1.40 1dywA1 LYS 98 HD3 0.07 0.24 -0.32 -0.04 1.68 1.63 1dywA1 LYS 98 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1dywA1 LYS 98 HE3 0.08 -0.17 0.05 -0.04 2.99 2.91 1dywA1 HIS 99 H 0.17 0.17 0.07 -0.55 8.41 8.28 1dywA1 HIS 99 HA -0.03 0.11 0.61 -0.75 4.63 4.56 1dywA1 HIS 99 HB2 -0.10 0.00 -0.07 -0.04 3.26 3.05 1dywA1 HIS 99 HB3 -0.11 -0.14 -0.04 -0.04 3.20 2.87 1dywA1 HIS 99 HD2 0.01 0.00 -0.12 -0.04 6.97 6.82 1dywA1 HIS 99 HE1 0.20 0.17 -0.11 -0.04 7.75 7.97 1dywA1 THR 100 H -0.01 0.25 0.20 -0.55 8.28 8.17 1dywA1 THR 100 HA 0.02 0.16 0.51 -0.75 4.39 4.33 1dywA1 THR 100 HB 0.01 0.02 0.05 -0.04 4.32 4.35 1dywA1 THR 100 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.08 1dywA1 GLY 101 H 0.01 0.16 0.02 -0.55 8.43 8.08 1dywA1 GLY 101 HA2 0.02 -0.05 0.13 -0.51 4.01 3.60 1dywA1 GLY 101 HA3 0.01 0.18 0.34 -0.51 4.01 4.03 1dywA1 PRO 102 HA 0.02 0.12 0.07 -0.51 4.44 4.14 1dywA1 PRO 102 HB2 0.00 -0.02 -0.05 -0.04 2.28 2.17 1dywA1 PRO 102 HB3 0.01 0.07 -0.00 -0.04 2.02 2.06 1dywA1 PRO 102 HG2 0.02 0.04 0.00 -0.04 2.03 2.06 1dywA1 PRO 102 HG3 0.03 0.21 -0.34 -0.04 2.03 1.89 1dywA1 PRO 102 HD2 0.01 0.14 0.10 -0.04 3.68 3.88 1dywA1 PRO 102 HD3 0.02 0.03 0.04 -0.04 3.65 3.71 1dywA1 GLY 103 H -0.01 0.76 0.28 -0.55 8.43 8.91 1dywA1 GLY 103 HA2 -0.04 -0.03 0.38 -0.51 4.01 3.80 1dywA1 GLY 103 HA3 -0.04 0.18 0.68 -0.51 4.01 4.32 1dywA1 VAL 104 H -0.04 0.34 -0.23 -0.55 8.24 7.76 1dywA1 VAL 104 HA -0.15 0.12 0.56 -0.75 4.13 3.91 1dywA1 VAL 104 HB -0.03 0.03 0.19 -0.04 2.12 2.27 1dywA1 VAL 104 HG13 -0.24 -0.01 -0.22 -0.04 0.97 0.45 1dywA1 VAL 104 HG23 -0.05 -0.03 0.13 -0.04 0.95 0.96 1dywA1 LEU 105 H -0.39 0.55 0.24 -0.55 8.37 8.23 1dywA1 LEU 105 HA -0.40 0.30 0.92 -0.75 4.35 4.42 1dywA1 LEU 105 HB2 -0.47 0.03 -0.16 -0.04 1.64 1.00 1dywA1 LEU 105 HB3 -0.84 -0.15 -0.13 -0.04 1.64 0.48 1dywA1 LEU 105 HG -1.96 -0.04 -0.26 -0.04 1.64 -0.65 1dywA1 LEU 105 HD13 -0.37 0.03 -0.13 -0.04 0.93 0.42 1dywA1 LEU 105 HD23 -0.79 -0.01 -0.19 -0.04 0.89 -0.14 1dywA1 SER 106 H -0.53 0.66 0.33 -0.55 8.46 8.37 1dywA1 SER 106 HA -0.06 0.17 0.90 -0.75 4.49 4.74 1dywA1 SER 106 HB2 -0.41 -0.06 -0.45 -0.04 3.95 2.99 1dywA1 SER 106 HB3 -1.43 0.02 -0.16 -0.04 3.93 2.32 1dywA1 MET 107 H 0.28 0.45 0.18 -0.55 8.47 8.84 1dywA1 MET 107 HA 0.36 0.09 0.75 -0.75 4.52 4.97 1dywA1 MET 107 HB2 0.19 -0.18 0.17 -0.04 2.15 2.28 1dywA1 MET 107 HB3 0.15 0.18 0.01 -0.04 2.03 2.34 1dywA1 MET 107 HG2 0.07 0.03 0.04 -0.04 2.63 2.74 1dywA1 MET 107 HG3 -0.05 -0.07 0.03 -0.04 2.56 2.42 1dywA1 MET 107 HE3 0.17 0.05 -0.14 -0.04 2.10 2.13 1dywA1 ALA 108 H 0.36 0.30 0.14 -0.55 8.40 8.65 1dywA1 ALA 108 HA 0.43 0.08 0.53 -0.75 4.34 4.63 1dywA1 ALA 108 HB3 0.21 -0.00 -0.14 -0.04 1.41 1.43 1dywA1 ASN 109 H 0.30 0.30 0.18 -0.55 8.53 8.75 1dywA1 ASN 109 HA 0.09 0.17 0.40 -0.75 4.76 4.67 1dywA1 ASN 109 HB2 0.01 -0.05 0.04 -0.04 2.88 2.84 1dywA1 ASN 109 HB3 0.07 0.08 -0.29 -0.04 2.79 2.61 1dywA1 ASN 109 HD21 -0.51 0.43 0.11 -0.04 7.03 7.02 1dywA1 ASN 109 HD22 0.00 -0.15 -0.05 -0.04 7.74 7.50 1dywA1 ALA 110 H 0.03 0.22 0.03 -0.55 8.40 8.14 1dywA1 ALA 110 HA 0.05 0.20 0.92 -0.75 4.34 4.76 1dywA1 ALA 110 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1dywA1 GLY 111 H 0.00 0.08 -0.17 -0.55 8.43 7.79 1dywA1 GLY 111 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 1dywA1 GLY 111 HA3 0.01 0.25 0.77 -0.51 4.01 4.53 1dywA1 PRO 112 HA 0.04 -0.02 0.42 -0.51 4.44 4.37 1dywA1 PRO 112 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 1dywA1 PRO 112 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1dywA1 PRO 112 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1dywA1 PRO 112 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 1dywA1 PRO 112 HD2 0.01 0.16 0.16 -0.04 3.68 3.97 1dywA1 PRO 112 HD3 0.01 0.11 0.21 -0.04 3.65 3.93 1dywA1 ASN 113 H 0.01 0.06 0.22 -0.55 8.53 8.28 1dywA1 ASN 113 HA -0.07 -0.16 0.47 -0.75 4.76 4.25 1dywA1 ASN 113 HB2 0.00 0.23 -0.18 -0.04 2.88 2.89 1dywA1 ASN 113 HB3 -0.01 0.01 0.11 -0.04 2.79 2.86 1dywA1 ASN 113 HD21 0.03 0.04 -0.02 -0.04 7.03 7.03 1dywA1 ASN 113 HD22 0.02 0.09 -0.15 -0.04 7.74 7.65 1dywA1 THR 114 H -0.05 0.08 -0.07 -0.55 8.28 7.69 1dywA1 THR 114 HA -0.02 0.26 0.89 -0.75 4.39 4.76 1dywA1 THR 114 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1dywA1 THR 114 HG23 0.01 0.09 -0.34 -0.04 1.22 0.93 1dywA1 ASN 115 H -0.25 0.30 0.04 -0.55 8.53 8.08 1dywA1 ASN 115 HA -0.07 0.17 0.50 -0.75 4.76 4.60 1dywA1 ASN 115 HB2 -1.46 0.01 0.05 -0.04 2.88 1.44 1dywA1 ASN 115 HB3 -0.47 0.04 0.02 -0.04 2.79 2.33 1dywA1 ASN 115 HD21 -0.23 -0.13 -0.09 -0.04 7.03 6.54 1dywA1 ASN 115 HD22 -0.50 0.31 -0.24 -0.04 7.74 7.28 1dywA1 GLY 116 H 0.09 0.16 0.08 -0.55 8.43 8.21 1dywA1 GLY 116 HA2 0.19 0.16 0.83 -0.51 4.01 4.68 1dywA1 GLY 116 HA3 0.09 0.05 0.34 -0.51 4.01 3.98 1dywA1 SER 117 H 0.08 0.09 0.09 -0.55 8.46 8.17 1dywA1 SER 117 HA 0.30 0.21 0.82 -0.75 4.49 5.07 1dywA1 SER 117 HB2 0.38 0.02 0.12 -0.04 3.95 4.43 1dywA1 SER 117 HB3 0.18 0.24 -0.07 -0.04 3.93 4.24 1dywA1 GLN 118 H 0.15 -0.03 0.11 -0.55 8.47 8.15 1dywA1 GLN 118 HA 0.26 0.23 0.80 -0.75 4.36 4.89 1dywA1 GLN 118 HB2 0.13 0.01 0.06 -0.04 2.15 2.31 1dywA1 GLN 118 HB3 0.13 0.06 0.02 -0.04 2.02 2.19 1dywA1 GLN 118 HG2 0.07 -0.10 -0.34 -0.04 2.40 1.98 1dywA1 GLN 118 HG3 0.01 -0.03 -0.15 -0.04 2.39 2.18 1dywA1 GLN 118 HE21 -0.05 0.29 -0.28 -0.04 6.97 6.89 1dywA1 GLN 118 HE22 -0.05 0.48 -0.14 -0.04 7.69 7.94 1dywA1 PHE 119 H -0.07 0.54 0.40 -0.55 8.34 8.65 1dywA1 PHE 119 HA 0.27 -0.03 1.02 -0.75 4.62 5.11 1dywA1 PHE 119 HB2 0.27 0.06 0.01 -0.04 3.15 3.45 1dywA1 PHE 119 HB3 0.44 0.05 -0.28 -0.04 3.06 3.23 1dywA1 PHE 119 HD2 0.19 0.17 -0.19 -0.04 7.28 7.41 1dywA1 PHE 119 HE2 -0.18 -0.03 -0.19 -0.04 7.38 6.94 1dywA1 PHE 119 HZ -0.40 0.01 -0.15 -0.04 7.32 6.74 1dywA1 PHE 120 H -0.03 0.76 0.38 -0.55 8.34 8.89 1dywA1 PHE 120 HA -0.13 0.25 1.09 -0.75 4.62 5.08 1dywA1 PHE 120 HB2 -0.16 0.04 -0.12 -0.04 3.15 2.87 1dywA1 PHE 120 HB3 -0.15 -0.00 -0.17 -0.04 3.06 2.69 1dywA1 PHE 120 HD2 -0.07 -0.04 -0.41 -0.04 7.28 6.72 1dywA1 PHE 120 HE2 -0.11 0.08 -0.30 -0.04 7.38 7.00 1dywA1 PHE 120 HZ -0.19 0.00 -0.18 -0.04 7.32 6.91 1dywA1 LEU 121 H 0.11 0.74 0.34 -0.55 8.37 9.02 1dywA1 LEU 121 HA -0.04 0.27 0.89 -0.75 4.35 4.71 1dywA1 LEU 121 HB2 0.04 -0.01 0.17 -0.04 1.64 1.80 1dywA1 LEU 121 HB3 0.00 0.00 -0.01 -0.04 1.64 1.60 1dywA1 LEU 121 HG 0.30 -0.03 -0.22 -0.04 1.64 1.65 1dywA1 LEU 121 HD13 0.21 -0.01 -0.10 -0.04 0.93 0.99 1dywA1 LEU 121 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.64 1dywA1 CYS 122 H -0.01 0.65 0.22 -0.55 8.50 8.82 1dywA1 CYS 122 HA 0.14 0.13 0.68 -0.75 4.58 4.77 1dywA1 CYS 122 HB2 0.04 -0.08 0.18 -0.04 2.97 3.07 1dywA1 CYS 122 HB3 0.09 0.21 0.09 -0.04 2.97 3.33 1dywA1 THR 123 H 0.09 0.73 0.26 -0.55 8.28 8.81 1dywA1 THR 123 HA 0.02 0.11 0.87 -0.75 4.39 4.63 1dywA1 THR 123 HB 0.03 0.00 0.06 -0.04 4.32 4.37 1dywA1 THR 123 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 1dywA1 VAL 124 H 0.09 0.24 -0.01 -0.55 8.24 8.02 1dywA1 VAL 124 HA 0.06 0.17 0.59 -0.75 4.13 4.19 1dywA1 VAL 124 HB 0.10 -0.04 0.09 -0.04 2.12 2.23 1dywA1 VAL 124 HG13 0.09 -0.00 -0.27 -0.04 0.97 0.76 1dywA1 VAL 124 HG23 0.19 0.04 -0.30 -0.04 0.95 0.84 1dywA1 LYS 125 H 0.05 0.19 0.05 -0.55 8.42 8.16 1dywA1 LYS 125 HA 0.00 -0.02 0.44 -0.75 4.32 3.99 1dywA1 LYS 125 HB2 0.03 0.14 -0.10 -0.04 1.87 1.90 1dywA1 LYS 125 HB3 0.05 -0.00 0.12 -0.04 1.79 1.93 1dywA1 LYS 125 HG2 0.03 -0.20 -0.15 -0.04 1.46 1.10 1dywA1 LYS 125 HG3 0.01 0.15 -0.07 -0.04 1.46 1.52 1dywA1 LYS 125 HD2 0.03 0.28 0.03 -0.04 1.69 2.00 1dywA1 LYS 125 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 1dywA1 LYS 125 HE2 0.05 -0.05 0.02 -0.04 2.99 2.96 1dywA1 LYS 125 HE3 0.03 0.04 0.04 -0.04 2.99 3.07 1dywA1 THR 126 H -0.12 0.15 -0.07 -0.55 8.28 7.68 1dywA1 THR 126 HA -1.43 0.28 0.91 -0.75 4.39 3.40 1dywA1 THR 126 HB -1.47 0.00 0.09 -0.04 4.32 2.91 1dywA1 THR 126 HG23 -0.04 0.07 -0.19 -0.04 1.22 1.01 1dywA1 GLU 127 H -0.12 0.27 -0.25 -0.55 8.60 7.96 1dywA1 GLU 127 HA -0.03 0.05 0.29 -0.75 4.29 3.84 1dywA1 GLU 127 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 1dywA1 GLU 127 HB3 0.04 0.05 0.09 -0.04 1.99 2.14 1dywA1 GLU 127 HG2 0.20 0.05 -0.24 -0.04 2.34 2.31 1dywA1 GLU 127 HG3 0.11 0.03 -0.04 -0.04 2.34 2.41 1dywA1 TRP 128 H 0.04 0.08 -0.48 -0.55 7.97 7.06 1dywA1 TRP 128 HA -0.01 0.11 0.37 -0.75 4.62 4.33 1dywA1 TRP 128 HB2 -0.03 0.04 0.10 -0.04 3.23 3.30 1dywA1 TRP 128 HB3 -0.04 -0.02 0.05 -0.04 3.23 3.17 1dywA1 TRP 128 HD1 -0.03 0.02 -0.21 -0.04 7.22 6.95 1dywA1 TRP 128 HE1 -0.15 0.01 -0.09 -0.04 10.20 9.93 1dywA1 TRP 128 HE3 -0.05 -0.06 -0.02 -0.04 7.59 7.41 1dywA1 TRP 128 HZ2 -1.02 0.02 -0.04 -0.04 7.44 6.36 1dywA1 TRP 128 HZ3 -0.07 0.08 0.08 -0.04 7.13 7.18 1dywA1 TRP 128 HH2 -0.21 0.08 0.00 -0.04 7.19 7.02 1dywA1 LEU 129 H -0.49 0.48 -0.35 -0.55 8.37 7.46 1dywA1 LEU 129 HA 0.01 0.20 0.74 -0.75 4.35 4.54 1dywA1 LEU 129 HB2 -1.08 0.05 0.03 -0.04 1.64 0.60 1dywA1 LEU 129 HB3 -0.22 -0.10 0.06 -0.04 1.64 1.34 1dywA1 LEU 129 HG -1.05 0.00 -0.08 -0.04 1.64 0.47 1dywA1 LEU 129 HD13 -0.38 -0.01 -0.09 -0.04 0.93 0.40 1dywA1 LEU 129 HD23 0.11 0.03 -0.16 -0.04 0.89 0.83 1dywA1 ASP 130 H -0.02 0.42 -0.12 -0.55 8.40 8.14 1dywA1 ASP 130 HA 0.23 -0.04 0.50 -0.75 4.63 4.56 1dywA1 ASP 130 HB2 0.05 0.18 0.20 -0.04 2.71 3.09 1dywA1 ASP 130 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 1dywA1 GLY 131 H -0.02 0.17 0.26 -0.55 8.43 8.29 1dywA1 GLY 131 HA2 -0.97 -0.03 0.33 -0.51 4.01 2.83 1dywA1 GLY 131 HA3 -0.37 0.12 0.46 -0.51 4.01 3.72 1dywA1 LYS 132 H -0.11 0.33 -0.15 -0.55 8.42 7.94 1dywA1 LYS 132 HA -0.25 0.15 0.91 -0.75 4.32 4.38 1dywA1 LYS 132 HB2 0.08 0.14 -0.04 -0.04 1.87 2.00 1dywA1 LYS 132 HB3 -0.08 -0.08 -0.04 -0.04 1.79 1.55 1dywA1 LYS 132 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.28 1dywA1 LYS 132 HG3 -0.13 0.06 -0.26 -0.04 1.46 1.09 1dywA1 LYS 132 HD2 -0.07 0.06 -0.24 -0.04 1.69 1.40 1dywA1 LYS 132 HD3 0.02 0.03 -0.32 -0.04 1.68 1.37 1dywA1 LYS 132 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.85 1dywA1 LYS 132 HE3 0.08 0.16 0.01 -0.04 2.99 3.20 1dywA1 HIS 133 H 0.33 0.32 0.23 -0.55 8.41 8.75 1dywA1 HIS 133 HA 0.32 0.19 0.90 -0.75 4.63 5.29 1dywA1 HIS 133 HB2 0.44 -0.07 -0.00 -0.04 3.26 3.60 1dywA1 HIS 133 HB3 0.41 0.10 -0.01 -0.04 3.20 3.65 1dywA1 HIS 133 HD2 0.08 0.01 -0.13 -0.04 6.97 6.89 1dywA1 HIS 133 HE1 0.10 -0.06 0.01 -0.04 7.75 7.75 1dywA1 VAL 134 H 0.26 0.18 0.13 -0.55 8.24 8.26 1dywA1 VAL 134 HA 0.23 0.18 0.82 -0.75 4.13 4.60 1dywA1 VAL 134 HB 0.03 -0.05 0.19 -0.04 2.12 2.25 1dywA1 VAL 134 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 1dywA1 VAL 134 HG23 -0.39 0.01 0.05 -0.04 0.95 0.58 1dywA1 VAL 135 H 0.11 0.25 0.24 -0.55 8.24 8.29 1dywA1 VAL 135 HA -0.09 0.15 0.74 -0.75 4.13 4.17 1dywA1 VAL 135 HB -0.03 0.02 -0.03 -0.04 2.12 2.04 1dywA1 VAL 135 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.75 1dywA1 VAL 135 HG23 -0.58 0.00 -0.28 -0.04 0.95 0.05 1dywA1 PHE 136 H -0.42 0.58 0.37 -0.55 8.34 8.31 1dywA1 PHE 136 HA 0.07 0.15 0.88 -0.75 4.62 4.96 1dywA1 PHE 136 HB2 -0.04 -0.09 0.05 -0.04 3.15 3.04 1dywA1 PHE 136 HB3 -0.02 0.03 -0.36 -0.04 3.06 2.68 1dywA1 PHE 136 HD2 -0.15 0.02 -0.09 -0.04 7.28 7.02 1dywA1 PHE 136 HE2 -0.71 -0.03 -0.38 -0.04 7.38 6.21 1dywA1 PHE 136 HZ -0.63 0.02 -0.22 -0.04 7.32 6.45 1dywA1 GLY 137 H -0.61 0.30 0.33 -0.55 8.43 7.90 1dywA1 GLY 137 HA2 -1.63 0.07 0.48 -0.51 4.01 2.41 1dywA1 GLY 137 HA3 -0.80 0.08 0.56 -0.51 4.01 3.34 1dywA1 ARG 138 H -0.45 0.60 0.39 -0.55 8.46 8.44 1dywA1 ARG 138 HA -0.25 0.18 0.69 -0.75 4.34 4.21 1dywA1 ARG 138 HB2 -0.06 0.10 0.00 -0.04 1.90 1.89 1dywA1 ARG 138 HB3 -0.05 0.03 -0.10 -0.04 1.80 1.65 1dywA1 ARG 138 HG2 -0.06 -0.06 -0.14 -0.04 1.67 1.38 1dywA1 ARG 138 HG3 -0.07 -0.06 -0.12 -0.04 1.67 1.38 1dywA1 ARG 138 HD2 0.02 0.09 -0.10 -0.04 3.22 3.19 1dywA1 ARG 138 HD3 0.13 -0.01 -0.10 -0.04 3.22 3.20 1dywA1 VAL 139 H -0.11 0.54 0.29 -0.55 8.24 8.40 1dywA1 VAL 139 HA -0.10 0.12 0.86 -0.75 4.13 4.25 1dywA1 VAL 139 HB -0.05 -0.04 0.20 -0.04 2.12 2.19 1dywA1 VAL 139 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1dywA1 VAL 139 HG23 -0.06 0.03 0.00 -0.04 0.95 0.88 1dywA1 VAL 140 H -0.04 0.57 0.42 -0.55 8.24 8.63 1dywA1 VAL 140 HA -0.02 0.24 1.02 -0.75 4.13 4.62 1dywA1 VAL 140 HB -0.01 -0.01 0.10 -0.04 2.12 2.17 1dywA1 VAL 140 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.77 1dywA1 VAL 140 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 1dywA1 GLU 141 H -0.01 0.37 0.35 -0.55 8.60 8.76 1dywA1 GLU 141 HA -0.00 0.19 0.61 -0.75 4.29 4.33 1dywA1 GLU 141 HB2 0.00 -0.06 0.07 -0.04 2.09 2.06 1dywA1 GLU 141 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 1dywA1 GLU 141 HG2 -0.00 0.10 0.08 -0.04 2.34 2.47 1dywA1 GLU 141 HG3 -0.00 -0.05 -0.39 -0.04 2.34 1.86 1dywA1 GLY 142 H 0.00 0.17 0.21 -0.55 8.43 8.27 1dywA1 GLY 142 HA2 0.02 0.02 0.43 -0.51 4.01 3.96 1dywA1 GLY 142 HA3 0.03 0.37 0.76 -0.51 4.01 4.66 1dywA1 LEU 143 H -0.00 0.16 -0.13 -0.55 8.37 7.86 1dywA1 LEU 143 HA -0.00 0.10 0.46 -0.75 4.35 4.15 1dywA1 LEU 143 HB2 -0.01 0.06 -0.01 -0.04 1.64 1.65 1dywA1 LEU 143 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.60 1dywA1 LEU 143 HG -0.00 -0.02 -0.05 -0.04 1.64 1.52 1dywA1 LEU 143 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1dywA1 LEU 143 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 1dywA1 ASP 144 H 0.00 0.04 -0.26 -0.55 8.40 7.64 1dywA1 ASP 144 HA 0.00 0.11 0.46 -0.75 4.63 4.44 1dywA1 ASP 144 HB2 0.01 0.09 0.03 -0.04 2.71 2.79 1dywA1 ASP 144 HB3 0.00 0.03 0.07 -0.04 2.70 2.77 1dywA1 VAL 145 H 0.01 0.19 -0.28 -0.55 8.24 7.62 1dywA1 VAL 145 HA 0.02 0.12 0.43 -0.75 4.13 3.94 1dywA1 VAL 145 HB 0.05 0.09 -0.04 -0.04 2.12 2.17 1dywA1 VAL 145 HG13 0.07 0.02 -0.25 -0.04 0.97 0.77 1dywA1 VAL 145 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 1dywA1 VAL 146 H -0.00 0.32 -0.20 -0.55 8.24 7.81 1dywA1 VAL 146 HA -0.08 0.03 0.46 -0.75 4.13 3.78 1dywA1 VAL 146 HB -0.02 0.17 0.15 -0.04 2.12 2.38 1dywA1 VAL 146 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1dywA1 VAL 146 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 1dywA1 LYS 147 H -0.01 0.41 -0.20 -0.55 8.42 8.06 1dywA1 LYS 147 HA -0.02 0.01 0.45 -0.75 4.32 4.01 1dywA1 LYS 147 HB2 -0.00 0.11 0.14 -0.04 1.87 2.08 1dywA1 LYS 147 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 1dywA1 LYS 147 HG2 -0.00 0.20 0.06 -0.04 1.46 1.67 1dywA1 LYS 147 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1dywA1 LYS 147 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.55 1dywA1 LYS 147 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1dywA1 LYS 147 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1dywA1 LYS 147 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1dywA1 ALA 148 H -0.01 0.47 -0.17 -0.55 8.40 8.15 1dywA1 ALA 148 HA -0.00 0.03 0.41 -0.75 4.34 4.02 1dywA1 ALA 148 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 1dywA1 VAL 149 H -0.04 0.49 -0.15 -0.55 8.24 7.99 1dywA1 VAL 149 HA -0.03 0.04 0.48 -0.75 4.13 3.86 1dywA1 VAL 149 HB -0.20 0.09 0.10 -0.04 2.12 2.06 1dywA1 VAL 149 HG13 -0.29 -0.02 -0.11 -0.04 0.97 0.50 1dywA1 VAL 149 HG23 -0.07 0.04 -0.04 -0.04 0.95 0.84 1dywA1 GLU 150 H -0.07 0.52 -0.23 -0.55 8.60 8.28 1dywA1 GLU 150 HA -0.06 -0.04 0.23 -0.75 4.29 3.67 1dywA1 GLU 150 HB2 -0.04 0.00 0.04 -0.04 2.09 2.05 1dywA1 GLU 150 HB3 -0.02 0.17 0.14 -0.04 1.99 2.24 1dywA1 GLU 150 HG2 -0.00 0.05 -0.21 -0.04 2.34 2.14 1dywA1 GLU 150 HG3 -0.00 -0.04 -0.09 -0.04 2.34 2.16 1dywA1 SER 151 H -0.02 0.42 -0.42 -0.55 8.46 7.90 1dywA1 SER 151 HA -0.00 -0.01 0.32 -0.75 4.49 4.04 1dywA1 SER 151 HB2 0.00 -0.07 0.13 -0.04 3.95 3.97 1dywA1 SER 151 HB3 -0.00 0.01 0.11 -0.04 3.93 4.00 1dywA1 ASN 152 H -0.01 0.55 -0.56 -0.55 8.53 7.96 1dywA1 ASN 152 HA 0.00 0.12 0.80 -0.75 4.76 4.93 1dywA1 ASN 152 HB2 -0.00 0.19 0.15 -0.04 2.88 3.18 1dywA1 ASN 152 HB3 0.01 -0.23 0.23 -0.04 2.79 2.75 1dywA1 ASN 152 HD21 0.01 -0.08 -0.08 -0.04 7.03 6.84 1dywA1 ASN 152 HD22 -0.00 0.34 0.08 -0.04 7.74 8.12 1dywA1 GLY 153 H -0.01 0.45 -0.20 -0.55 8.43 8.13 1dywA1 GLY 153 HA2 -0.01 0.08 0.54 -0.51 4.01 4.12 1dywA1 GLY 153 HA3 -0.01 -0.07 0.11 -0.51 4.01 3.53 1dywA1 SER 154 H 0.00 0.47 0.22 -0.55 8.46 8.60 1dywA1 SER 154 HA 0.01 0.16 0.71 -0.75 4.49 4.61 1dywA1 SER 154 HB2 0.01 -0.16 0.15 -0.04 3.95 3.91 1dywA1 SER 154 HB3 0.01 0.17 -0.08 -0.04 3.93 3.99 1dywA1 GLN 155 H 0.01 0.18 0.17 -0.55 8.47 8.29 1dywA1 GLN 155 HA 0.03 0.11 0.48 -0.75 4.36 4.22 1dywA1 GLN 155 HB2 0.01 -0.04 0.14 -0.04 2.15 2.22 1dywA1 GLN 155 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1dywA1 GLN 155 HG2 0.01 0.05 0.06 -0.04 2.40 2.48 1dywA1 GLN 155 HG3 0.01 -0.02 0.11 -0.04 2.39 2.44 1dywA1 GLN 155 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1dywA1 GLN 155 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1dywA1 SER 156 H 0.01 0.05 -0.20 -0.55 8.46 7.77 1dywA1 SER 156 HA 0.01 0.11 0.40 -0.75 4.49 4.26 1dywA1 SER 156 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 1dywA1 SER 156 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 1dywA1 GLY 157 H 0.01 0.57 -0.58 -0.55 8.43 7.89 1dywA1 GLY 157 HA2 -0.01 0.09 0.17 -0.51 4.01 3.74 1dywA1 GLY 157 HA3 -0.00 0.08 0.57 -0.51 4.01 4.15 1dywA1 LYS 158 H 0.01 -0.02 -0.46 -0.55 8.42 7.39 1dywA1 LYS 158 HA 0.02 0.19 0.52 -0.75 4.32 4.30 1dywA1 LYS 158 HB2 0.01 -0.15 0.06 -0.04 1.87 1.75 1dywA1 LYS 158 HB3 0.01 0.13 -0.05 -0.04 1.79 1.84 1dywA1 LYS 158 HG2 0.01 -0.06 0.01 -0.04 1.46 1.39 1dywA1 LYS 158 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 1dywA1 LYS 158 HD2 0.02 -0.06 -0.12 -0.04 1.69 1.49 1dywA1 LYS 158 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1dywA1 LYS 158 HE2 0.02 -0.02 0.02 -0.04 2.99 2.98 1dywA1 LYS 158 HE3 0.04 0.07 -0.01 -0.04 2.99 3.04 1dywA1 PRO 159 HA 0.01 0.27 0.77 -0.51 4.44 4.98 1dywA1 PRO 159 HB2 0.03 -0.04 -0.05 -0.04 2.28 2.17 1dywA1 PRO 159 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 1dywA1 PRO 159 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 1dywA1 PRO 159 HG3 0.01 -0.01 -0.02 -0.04 2.03 1.96 1dywA1 PRO 159 HD2 0.03 -0.00 0.23 -0.04 3.68 3.89 1dywA1 PRO 159 HD3 0.02 0.37 0.35 -0.04 3.65 4.36 1dywA1 VAL 160 H 0.01 0.73 0.37 -0.55 8.24 8.80 1dywA1 VAL 160 HA 0.01 0.10 0.65 -0.75 4.13 4.14 1dywA1 VAL 160 HB 0.01 -0.07 0.11 -0.04 2.12 2.13 1dywA1 VAL 160 HG13 0.01 0.08 -0.01 -0.04 0.97 1.00 1dywA1 VAL 160 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 1dywA1 LYS 161 H 0.02 0.20 0.06 -0.55 8.42 8.15 1dywA1 LYS 161 HA 0.02 0.18 0.78 -0.75 4.32 4.54 1dywA1 LYS 161 HB2 0.02 -0.00 -0.05 -0.04 1.87 1.80 1dywA1 LYS 161 HB3 0.02 -0.09 -0.01 -0.04 1.79 1.66 1dywA1 LYS 161 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 1dywA1 LYS 161 HG3 0.01 -0.01 -0.32 -0.04 1.46 1.10 1dywA1 LYS 161 HD2 0.01 0.00 -0.11 -0.04 1.69 1.56 1dywA1 LYS 161 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.52 1dywA1 LYS 161 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1dywA1 LYS 161 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1dywA1 ASP 162 H 0.02 0.13 0.12 -0.55 8.40 8.12 1dywA1 ASP 162 HA 0.04 0.13 0.51 -0.75 4.63 4.55 1dywA1 ASP 162 HB2 0.02 -0.08 0.17 -0.04 2.71 2.78 1dywA1 ASP 162 HB3 0.02 0.02 -0.06 -0.04 2.70 2.64 1dywA1 CYS 163 H 0.07 0.27 0.22 -0.55 8.50 8.52 1dywA1 CYS 163 HA 0.09 0.25 1.03 -0.75 4.58 5.20 1dywA1 CYS 163 HB2 0.17 0.04 0.28 -0.04 2.97 3.42 1dywA1 CYS 163 HB3 0.19 -0.04 0.08 -0.04 2.97 3.16 1dywA1 MET 164 H 0.08 0.68 0.31 -0.55 8.47 8.99 1dywA1 MET 164 HA -0.04 0.19 0.59 -0.75 4.52 4.51 1dywA1 MET 164 HB2 0.01 -0.04 -0.16 -0.04 2.15 1.92 1dywA1 MET 164 HB3 0.01 -0.13 -0.06 -0.04 2.03 1.82 1dywA1 MET 164 HG2 -0.05 0.10 -0.31 -0.04 2.63 2.34 1dywA1 MET 164 HG3 -0.03 0.03 -0.29 -0.04 2.56 2.23 1dywA1 MET 164 HE3 -0.00 0.02 -0.07 -0.04 2.10 2.01 1dywA1 ILE 165 H -0.20 0.78 0.23 -0.55 8.25 8.52 1dywA1 ILE 165 HA -0.06 0.12 0.91 -0.75 4.18 4.41 1dywA1 ILE 165 HB -0.33 0.16 0.21 -0.04 1.89 1.89 1dywA1 ILE 165 HG12 -0.61 -0.03 -0.07 -0.04 1.49 0.74 1dywA1 ILE 165 HG13 -0.71 -0.02 -0.13 -0.04 1.21 0.31 1dywA1 ILE 165 HG23 -0.29 -0.05 -0.12 -0.04 0.93 0.44 1dywA1 ILE 165 HD13 -1.23 -0.02 -0.09 -0.04 0.88 -0.50 1dywA1 ALA 166 H 0.03 0.43 0.22 -0.55 8.40 8.52 1dywA1 ALA 166 HA -0.02 0.05 0.35 -0.75 4.34 3.97 1dywA1 ALA 166 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.34 1dywA1 ASP 167 H 0.07 0.34 0.16 -0.55 8.40 8.43 1dywA1 ASP 167 HA 0.00 0.19 0.46 -0.75 4.63 4.53 1dywA1 ASP 167 HB2 0.10 0.03 -0.10 -0.04 2.71 2.69 1dywA1 ASP 167 HB3 0.23 -0.11 -0.04 -0.04 2.70 2.74 1dywA1 CYS 168 H -0.05 0.39 0.23 -0.55 8.50 8.52 1dywA1 CYS 168 HA -0.49 0.05 0.46 -0.75 4.58 3.84 1dywA1 CYS 168 HB2 0.01 0.03 0.32 -0.04 2.97 3.28 1dywA1 CYS 168 HB3 0.10 -0.01 0.13 -0.04 2.97 3.15 1dywA1 GLY 169 H -0.82 0.35 0.37 -0.55 8.43 7.78 1dywA1 GLY 169 HA2 -0.16 0.17 0.20 -0.51 4.01 3.70 1dywA1 GLY 169 HA3 -0.24 0.12 0.47 -0.51 4.01 3.85 1dywA1 GLN 170 H 0.05 0.23 0.19 -0.55 8.47 8.39 1dywA1 GLN 170 HA 0.08 0.14 1.06 -0.75 4.36 4.89 1dywA1 GLN 170 HB2 0.01 -0.01 0.04 -0.04 2.15 2.14 1dywA1 GLN 170 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1dywA1 GLN 170 HG2 0.05 0.01 -0.30 -0.04 2.40 2.13 1dywA1 GLN 170 HG3 0.05 0.08 0.13 -0.04 2.39 2.61 1dywA1 GLN 170 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 1dywA1 GLN 170 HE22 0.03 -0.12 0.01 -0.04 7.69 7.57 1dywA1 LEU 171 H 0.12 0.68 0.36 -0.55 8.37 8.99 1dywA1 LEU 171 HA 0.10 0.18 0.82 -0.75 4.35 4.69 1dywA1 LEU 171 HB2 0.07 -0.05 0.07 -0.04 1.64 1.70 1dywA1 LEU 171 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 1dywA1 LEU 171 HG 0.32 -0.04 -0.31 -0.04 1.64 1.57 1dywA1 LEU 171 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.75 1dywA1 LEU 171 HD23 -0.15 0.02 -0.15 -0.04 0.89 0.56 1dywA1 LYS 172 H 0.05 0.17 0.23 -0.55 8.42 8.32 1dywA1 LYS 172 HA 0.03 0.00 0.70 -0.75 4.32 4.29 1dywA1 LYS 172 HB2 0.02 -0.05 -0.08 -0.04 1.87 1.72 1dywA1 LYS 172 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1dywA1 LYS 172 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.20 1dywA1 LYS 172 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1dywA1 LYS 172 HD2 0.01 -0.06 0.07 -0.04 1.69 1.68 1dywA1 LYS 172 HD3 0.02 0.00 0.41 -0.04 1.68 2.07 1dywA1 LYS 172 HE2 0.01 -0.07 0.05 -0.04 2.99 2.94 1dywA1 LYS 172 HE3 0.02 0.28 0.16 -0.04 2.99 3.41