============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 4 0.840 19.263 10.146 -48.435 -99.200 -91.000 PHE 9 1.000 27.713 9.218 -42.632 -99.200 -91.000 PHE 18 1.000 23.245 29.402 -27.691 -99.200 -91.000 TYR 34 0.840 8.659 8.250 -28.541 -99.200 -91.000 TRP 38 1.040 11.870 19.148 -22.828 -99.200 -91.000 TRP6 38 1.020 10.588 20.914 -23.766 -99.200 -91.000 TYR 60 0.840 8.912 30.922 -40.012 -99.200 -91.000 PHE 76 1.000 28.395 18.853 -33.448 -99.200 -91.000 HIS 83 0.900 19.379 11.257 -39.023 -99.200 -91.000 TYR 86 0.840 26.784 20.876 -43.299 -99.200 -91.000 TYR 88 0.840 25.162 26.692 -40.191 -99.200 -91.000 TRP 99 1.040 2.932 30.557 -39.099 -99.200 -91.000 TRP6 99 1.020 3.359 32.242 -40.729 -99.200 -91.000 TRP 105 1.040 13.912 30.768 -23.912 -99.200 -91.000 TRP6 105 1.020 15.571 31.181 -25.534 -99.200 -91.000 PHE 106 1.000 14.937 22.277 -21.035 -99.200 -91.000 HIS 118 0.900 14.663 8.558 -24.478 -99.200 -91.000 HIS 122 0.900 19.025 16.315 -31.511 -99.200 -91.000 TYR 125 0.840 23.441 18.798 -32.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dukB1 THR 1 HA 0.00 -0.12 0.24 -0.75 4.39 3.76 2dukB1 THR 1 HB 0.00 -0.04 0.07 -0.04 4.32 4.32 2dukB1 THR 1 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 2dukB1 ARG 2 H -0.00 0.01 0.11 -0.55 8.46 8.03 2dukB1 ARG 2 HA -0.11 0.27 0.61 -0.75 4.34 4.36 2dukB1 ARG 2 HB2 -0.24 -0.01 0.01 -0.04 1.90 1.61 2dukB1 ARG 2 HB3 -0.11 0.01 0.07 -0.04 1.80 1.73 2dukB1 ARG 2 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 2dukB1 ARG 2 HG3 0.07 -0.02 0.06 -0.04 1.67 1.74 2dukB1 ARG 2 HD2 0.07 -0.01 -0.00 -0.04 3.22 3.24 2dukB1 ARG 2 HD3 0.16 -0.01 -0.01 -0.04 3.22 3.32 2dukB1 THR 3 H -0.43 0.22 0.24 -0.55 8.28 7.77 2dukB1 THR 3 HA -0.14 0.10 0.75 -0.75 4.39 4.34 2dukB1 THR 3 HB -0.09 0.15 -0.48 -0.04 4.32 3.86 2dukB1 THR 3 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.89 2dukB1 TYR 4 H 0.09 0.22 0.14 -0.55 8.29 8.20 2dukB1 TYR 4 HA 0.09 0.10 1.19 -0.75 4.56 5.19 2dukB1 TYR 4 HB2 0.04 -0.02 0.05 -0.04 3.06 3.08 2dukB1 TYR 4 HB3 0.06 0.04 -0.15 -0.04 2.98 2.88 2dukB1 TYR 4 HD2 0.05 0.06 -0.24 -0.04 7.15 6.98 2dukB1 TYR 4 HE2 0.05 0.01 -0.09 -0.04 6.85 6.78 2dukB1 ASP 5 H 0.21 0.41 0.25 -0.55 8.40 8.72 2dukB1 ASP 5 HA 0.14 0.04 0.48 -0.75 4.63 4.53 2dukB1 ASP 5 HB2 0.19 0.07 0.10 -0.04 2.71 3.03 2dukB1 ASP 5 HB3 0.30 0.02 0.11 -0.04 2.70 3.09 2dukB1 ARG 6 H 0.11 0.13 0.15 -0.55 8.46 8.30 2dukB1 ARG 6 HA 0.07 0.19 0.52 -0.75 4.34 4.37 2dukB1 ARG 6 HB2 0.05 0.04 0.17 -0.04 1.90 2.12 2dukB1 ARG 6 HB3 0.06 0.02 0.15 -0.04 1.80 1.99 2dukB1 ARG 6 HG2 0.09 -0.03 -0.10 -0.04 1.67 1.59 2dukB1 ARG 6 HG3 0.06 0.03 -0.02 -0.04 1.67 1.69 2dukB1 ARG 6 HD2 0.08 -0.06 0.10 -0.04 3.22 3.30 2dukB1 ARG 6 HD3 0.06 0.01 0.02 -0.04 3.22 3.27 2dukB1 GLU 7 H 0.17 -0.02 -0.61 -0.55 8.60 7.59 2dukB1 GLU 7 HA 0.03 0.29 0.88 -0.75 4.29 4.74 2dukB1 GLU 7 HB2 0.36 -0.06 -0.02 -0.04 2.09 2.33 2dukB1 GLU 7 HB3 0.10 0.04 0.13 -0.04 1.99 2.23 2dukB1 GLU 7 HG2 0.08 0.08 -0.08 -0.04 2.34 2.38 2dukB1 GLU 7 HG3 0.11 -0.11 -0.47 -0.04 2.34 1.82 2dukB1 GLY 8 H 0.07 0.36 -0.23 -0.55 8.43 8.09 2dukB1 GLY 8 HA2 -0.05 0.06 0.22 -0.51 4.01 3.73 2dukB1 GLY 8 HA3 -0.14 0.14 0.46 -0.51 4.01 3.95 2dukB1 PHE 9 H 0.11 -0.08 -0.52 -0.55 8.34 7.30 2dukB1 PHE 9 HA 0.13 0.27 0.41 -0.75 4.62 4.67 2dukB1 PHE 9 HB2 0.09 -0.17 -0.04 -0.04 3.15 2.99 2dukB1 PHE 9 HB3 0.10 0.03 -0.30 -0.04 3.06 2.86 2dukB1 PHE 9 HD2 0.06 -0.06 -0.29 -0.04 7.28 6.95 2dukB1 PHE 9 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.24 2dukB1 PHE 9 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.21 2dukB1 LYS 10 H 0.37 0.63 0.40 -0.55 8.42 9.26 2dukB1 LYS 10 HA 0.10 0.17 0.90 -0.75 4.32 4.74 2dukB1 LYS 10 HB2 0.39 0.04 0.13 -0.04 1.87 2.40 2dukB1 LYS 10 HB3 0.36 -0.05 0.14 -0.04 1.79 2.20 2dukB1 LYS 10 HG2 -0.11 0.08 -0.11 -0.04 1.46 1.28 2dukB1 LYS 10 HG3 -0.56 0.04 0.12 -0.04 1.46 1.02 2dukB1 LYS 10 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 2dukB1 LYS 10 HD3 0.18 -0.00 -0.01 -0.04 1.68 1.80 2dukB1 LYS 10 HE2 -0.14 -0.04 -0.12 -0.04 2.99 2.64 2dukB1 LYS 10 HE3 -0.10 -0.01 -0.05 -0.04 2.99 2.79 2dukB1 LYS 11 H -0.06 0.61 0.37 -0.55 8.42 8.78 2dukB1 LYS 11 HA 0.11 0.19 0.53 -0.75 4.32 4.40 2dukB1 LYS 11 HB2 0.00 0.06 0.07 -0.04 1.87 1.96 2dukB1 LYS 11 HB3 0.09 0.00 0.05 -0.04 1.79 1.89 2dukB1 LYS 11 HG2 0.17 0.02 0.01 -0.04 1.46 1.61 2dukB1 LYS 11 HG3 0.13 -0.13 0.00 -0.04 1.46 1.41 2dukB1 LYS 11 HD2 0.10 -0.05 -0.28 -0.04 1.69 1.42 2dukB1 LYS 11 HD3 0.04 0.04 -0.29 -0.04 1.68 1.43 2dukB1 LYS 11 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 2dukB1 LYS 11 HE3 0.11 -0.05 -0.03 -0.04 2.99 2.98 2dukB1 ARG 12 H 0.10 0.51 0.36 -0.55 8.46 8.88 2dukB1 ARG 12 HA -0.01 0.03 1.03 -0.75 4.34 4.64 2dukB1 ARG 12 HB2 0.02 -0.14 -0.13 -0.04 1.90 1.61 2dukB1 ARG 12 HB3 -0.03 0.22 -0.03 -0.04 1.80 1.93 2dukB1 ARG 12 HG2 -0.12 0.08 -0.55 -0.04 1.67 1.04 2dukB1 ARG 12 HG3 -0.13 -0.04 -0.25 -0.04 1.67 1.21 2dukB1 ARG 12 HD2 -0.15 -0.08 -0.42 -0.04 3.22 2.54 2dukB1 ARG 12 HD3 -0.57 0.01 -0.19 -0.04 3.22 2.44 2dukB1 ALA 13 H 0.02 0.68 0.28 -0.55 8.40 8.83 2dukB1 ALA 13 HA 0.11 0.24 0.91 -0.75 4.34 4.84 2dukB1 ALA 13 HB3 0.09 -0.02 -0.04 -0.04 1.41 1.40 2dukB1 ALA 14 H -0.00 0.77 0.33 -0.55 8.40 8.94 2dukB1 ALA 14 HA 0.00 0.19 0.88 -0.75 4.34 4.66 2dukB1 ALA 14 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.23 2dukB1 CYS 15 H -0.02 0.50 0.23 -0.55 8.50 8.66 2dukB1 CYS 15 HA 0.02 0.30 1.12 -0.75 4.58 5.26 2dukB1 CYS 15 HB2 -0.01 0.01 0.04 -0.04 2.97 2.96 2dukB1 CYS 15 HB3 -0.00 -0.03 -0.23 -0.04 2.97 2.67 2dukB1 LEU 16 H -0.04 0.25 0.11 -0.55 8.37 8.14 2dukB1 LEU 16 HA -0.21 0.08 0.78 -0.75 4.35 4.24 2dukB1 LEU 16 HB2 -0.06 -0.05 0.17 -0.04 1.64 1.66 2dukB1 LEU 16 HB3 -0.43 -0.01 0.00 -0.04 1.64 1.17 2dukB1 LEU 16 HG -0.03 0.01 -0.05 -0.04 1.64 1.54 2dukB1 LEU 16 HD13 0.14 -0.00 -0.15 -0.04 0.93 0.87 2dukB1 LEU 16 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 2dukB1 CYS 17 H -0.27 0.24 0.21 -0.55 8.50 8.14 2dukB1 CYS 17 HA -0.08 0.23 0.76 -0.75 4.58 4.73 2dukB1 CYS 17 HB2 -0.25 -0.03 0.27 -0.04 2.97 2.91 2dukB1 CYS 17 HB3 -0.11 0.01 -0.02 -0.04 2.97 2.80 2dukB1 PHE 18 H 0.21 0.69 0.49 -0.55 8.34 9.17 2dukB1 PHE 18 HA 0.48 0.48 1.15 -0.75 4.62 5.98 2dukB1 PHE 18 HB2 0.11 0.02 0.04 -0.04 3.15 3.28 2dukB1 PHE 18 HB3 0.12 -0.20 0.23 -0.04 3.06 3.17 2dukB1 PHE 18 HD2 0.11 0.01 -0.18 -0.04 7.28 7.18 2dukB1 PHE 18 HE2 0.07 -0.02 -0.16 -0.04 7.38 7.23 2dukB1 PHE 18 HZ 0.06 0.04 -0.12 -0.04 7.32 7.26 2dukB1 ARG 19 H 0.19 0.12 0.25 -0.55 8.46 8.47 2dukB1 ARG 19 HA 0.09 0.24 0.87 -0.75 4.34 4.79 2dukB1 ARG 19 HB2 -0.46 0.05 0.09 -0.04 1.90 1.54 2dukB1 ARG 19 HB3 -1.57 0.03 0.00 -0.04 1.80 0.22 2dukB1 ARG 19 HG2 -0.25 -0.13 0.07 -0.04 1.67 1.31 2dukB1 ARG 19 HG3 -0.30 0.02 -0.13 -0.04 1.67 1.22 2dukB1 ARG 19 HD2 -0.85 -0.01 -0.01 -0.04 3.22 2.31 2dukB1 ARG 19 HD3 -0.43 -0.01 -0.04 -0.04 3.22 2.70 2dukB1 SER 20 H 0.05 0.08 0.14 -0.55 8.46 8.18 2dukB1 SER 20 HA 0.02 0.24 0.20 -0.75 4.49 4.20 2dukB1 SER 20 HB2 -0.05 0.15 -0.09 -0.04 3.95 3.91 2dukB1 SER 20 HB3 -0.04 -0.09 -0.04 -0.04 3.93 3.72 2dukB1 GLU 21 H -0.01 0.22 0.09 -0.55 8.60 8.36 2dukB1 GLU 21 HA -0.03 0.08 0.01 -0.75 4.29 3.61 2dukB1 GLU 21 HB2 -0.02 0.05 0.20 -0.04 2.09 2.27 2dukB1 GLU 21 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 2dukB1 GLU 21 HG2 -0.01 -0.07 0.12 -0.04 2.34 2.34 2dukB1 GLU 21 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2dukB1 GLN 22 H -0.08 0.06 -0.59 -0.55 8.47 7.32 2dukB1 GLN 22 HA -0.13 0.31 0.87 -0.75 4.36 4.65 2dukB1 GLN 22 HB2 -0.06 -0.08 -0.04 -0.04 2.15 1.93 2dukB1 GLN 22 HB3 -0.07 0.02 0.17 -0.04 2.02 2.11 2dukB1 GLN 22 HG2 -0.05 0.06 -0.20 -0.04 2.40 2.17 2dukB1 GLN 22 HG3 -0.04 -0.03 -0.02 -0.04 2.39 2.25 2dukB1 GLN 22 HE21 -0.04 -0.00 0.02 -0.04 6.97 6.91 2dukB1 GLN 22 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.59 2dukB1 GLU 23 H -0.38 0.22 -0.02 -0.55 8.60 7.87 2dukB1 GLU 23 HA -0.68 -0.13 0.41 -0.75 4.29 3.13 2dukB1 GLU 23 HB2 -0.44 0.02 -0.03 -0.04 2.09 1.59 2dukB1 GLU 23 HB3 -1.81 0.01 -0.01 -0.04 1.99 0.14 2dukB1 GLU 23 HG2 -0.26 -0.11 -0.53 -0.04 2.34 1.40 2dukB1 GLU 23 HG3 -0.19 0.08 -0.10 -0.04 2.34 2.09 2dukB1 ASP 24 H 0.06 -0.17 0.20 -0.55 8.40 7.95 2dukB1 ASP 24 HA 0.05 0.21 0.92 -0.75 4.63 5.06 2dukB1 ASP 24 HB2 0.00 -0.04 0.02 -0.04 2.71 2.65 2dukB1 ASP 24 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 2dukB1 GLU 25 H 0.30 -0.10 0.19 -0.55 8.60 8.45 2dukB1 GLU 25 HA 0.26 0.31 0.98 -0.75 4.29 5.09 2dukB1 GLU 25 HB2 0.05 -0.12 0.13 -0.04 2.09 2.12 2dukB1 GLU 25 HB3 0.33 0.11 -0.06 -0.04 1.99 2.33 2dukB1 GLU 25 HG2 0.08 0.07 -0.23 -0.04 2.34 2.22 2dukB1 GLU 25 HG3 0.02 -0.11 -0.33 -0.04 2.34 1.88 2dukB1 VAL 26 H 0.24 0.43 0.24 -0.55 8.24 8.60 2dukB1 VAL 26 HA -0.03 0.49 1.04 -0.75 4.13 4.88 2dukB1 VAL 26 HB -0.18 0.03 0.04 -0.04 2.12 1.98 2dukB1 VAL 26 HG13 -0.59 -0.02 -0.14 -0.04 0.97 0.17 2dukB1 VAL 26 HG23 0.05 -0.03 -0.04 -0.04 0.95 0.89 2dukB1 LEU 27 H -0.30 0.20 0.30 -0.55 8.37 8.02 2dukB1 LEU 27 HA -0.58 0.20 0.94 -0.75 4.35 4.16 2dukB1 LEU 27 HB2 -1.32 -0.03 -0.13 -0.04 1.64 0.12 2dukB1 LEU 27 HB3 -0.46 -0.06 0.14 -0.04 1.64 1.21 2dukB1 LEU 27 HG -0.41 0.11 -0.26 -0.04 1.64 1.04 2dukB1 LEU 27 HD13 -1.29 0.03 -0.34 -0.04 0.93 -0.71 2dukB1 LEU 27 HD23 -0.41 0.00 -0.14 -0.04 0.89 0.31 2dukB1 LEU 28 H -0.22 0.51 0.24 -0.55 8.37 8.35 2dukB1 LEU 28 HA -0.08 0.18 0.89 -0.75 4.35 4.59 2dukB1 LEU 28 HB2 -0.52 0.03 0.00 -0.04 1.64 1.11 2dukB1 LEU 28 HB3 -0.04 0.00 -0.12 -0.04 1.64 1.44 2dukB1 LEU 28 HG -0.28 -0.07 -0.24 -0.04 1.64 1.02 2dukB1 LEU 28 HD13 -1.07 -0.00 -0.18 -0.04 0.93 -0.36 2dukB1 LEU 28 HD23 -0.15 0.00 -0.30 -0.04 0.89 0.40 2dukB1 VAL 29 H 0.13 0.56 0.30 -0.55 8.24 8.68 2dukB1 VAL 29 HA 0.40 0.28 1.07 -0.75 4.13 5.12 2dukB1 VAL 29 HB 0.06 0.16 0.05 -0.04 2.12 2.36 2dukB1 VAL 29 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2dukB1 VAL 29 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 2dukB1 SER 30 H -0.01 0.50 0.21 -0.55 8.46 8.61 2dukB1 SER 30 HA -0.44 0.23 0.68 -0.75 4.49 4.20 2dukB1 SER 30 HB2 -0.42 0.22 0.17 -0.04 3.95 3.88 2dukB1 SER 30 HB3 -0.89 -0.08 0.16 -0.04 3.93 3.07 2dukB1 SER 31 H -0.15 0.48 0.03 -0.55 8.46 8.27 2dukB1 SER 31 HA -0.01 0.02 0.40 -0.75 4.49 4.14 2dukB1 SER 31 HB2 0.02 0.02 -0.02 -0.04 3.95 3.93 2dukB1 SER 31 HB3 0.02 0.25 0.12 -0.04 3.93 4.28 2dukB1 SER 32 H -0.03 0.10 0.12 -0.55 8.46 8.11 2dukB1 SER 32 HA -0.06 0.21 0.36 -0.75 4.49 4.24 2dukB1 SER 32 HB2 -0.03 0.08 0.09 -0.04 3.95 4.05 2dukB1 SER 32 HB3 -0.04 -0.08 0.09 -0.04 3.93 3.86 2dukB1 ARG 33 H -0.12 -0.04 -0.14 -0.55 8.46 7.61 2dukB1 ARG 33 HA -0.21 0.23 0.79 -0.75 4.34 4.39 2dukB1 ARG 33 HB2 -0.49 0.02 0.07 -0.04 1.90 1.46 2dukB1 ARG 33 HB3 -0.22 0.01 0.00 -0.04 1.80 1.55 2dukB1 ARG 33 HG2 -0.17 -0.11 0.01 -0.04 1.67 1.35 2dukB1 ARG 33 HG3 -1.05 0.03 -0.22 -0.04 1.67 0.39 2dukB1 ARG 33 HD2 -0.25 0.01 -0.03 -0.04 3.22 2.91 2dukB1 ARG 33 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.06 2dukB1 TYR 34 H -0.07 -0.04 -0.38 -0.55 8.29 7.25 2dukB1 TYR 34 HA -0.08 0.26 0.88 -0.75 4.56 4.87 2dukB1 TYR 34 HB2 -0.10 -0.05 0.14 -0.04 3.06 3.01 2dukB1 TYR 34 HB3 -0.10 -0.04 0.09 -0.04 2.98 2.89 2dukB1 TYR 34 HD2 -0.09 -0.01 -0.01 -0.04 7.15 7.00 2dukB1 TYR 34 HE2 -0.08 0.00 -0.03 -0.04 6.85 6.71 2dukB1 PRO 35 HA -0.15 0.21 0.31 -0.51 4.44 4.30 2dukB1 PRO 35 HB2 -0.09 -0.00 -0.04 -0.04 2.28 2.11 2dukB1 PRO 35 HB3 -0.09 0.12 0.07 -0.04 2.02 2.09 2dukB1 PRO 35 HG2 -0.03 -0.07 0.04 -0.04 2.03 1.93 2dukB1 PRO 35 HG3 -0.05 0.07 0.02 -0.04 2.03 2.02 2dukB1 PRO 35 HD2 -0.03 0.15 0.02 -0.04 3.68 3.78 2dukB1 PRO 35 HD3 -0.08 0.22 -0.24 -0.04 3.65 3.52 2dukB1 ASP 36 H -0.05 0.02 -0.37 -0.55 8.40 7.46 2dukB1 ASP 36 HA -0.17 0.10 0.47 -0.75 4.63 4.28 2dukB1 ASP 36 HB2 -0.02 -0.03 -0.02 -0.04 2.71 2.60 2dukB1 ASP 36 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 2dukB1 GLN 37 H -0.10 0.61 -0.13 -0.55 8.47 8.30 2dukB1 GLN 37 HA -0.07 0.14 0.87 -0.75 4.36 4.55 2dukB1 GLN 37 HB2 0.01 0.02 0.16 -0.04 2.15 2.30 2dukB1 GLN 37 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2dukB1 GLN 37 HG2 -0.05 -0.07 -0.04 -0.04 2.40 2.19 2dukB1 GLN 37 HG3 -0.09 -0.02 0.02 -0.04 2.39 2.26 2dukB1 GLN 37 HE21 0.14 0.00 -0.02 -0.04 6.97 7.05 2dukB1 GLN 37 HE22 0.12 -0.03 -0.05 -0.04 7.69 7.68 2dukB1 TRP 38 H 0.11 0.22 0.21 -0.55 7.97 7.96 2dukB1 TRP 38 HA -0.04 0.25 0.75 -0.75 4.62 4.82 2dukB1 TRP 38 HB2 -0.21 0.02 0.00 -0.04 3.23 3.00 2dukB1 TRP 38 HB3 -0.28 -0.06 -0.17 -0.04 3.23 2.68 2dukB1 TRP 38 HD1 0.01 -0.01 -0.04 -0.04 7.22 7.13 2dukB1 TRP 38 HE1 0.22 -0.02 -0.08 -0.04 10.20 10.28 2dukB1 TRP 38 HE3 -0.04 -0.03 -0.67 -0.04 7.59 6.81 2dukB1 TRP 38 HZ2 0.13 -0.02 -0.10 -0.04 7.44 7.41 2dukB1 TRP 38 HZ3 0.02 0.13 -0.38 -0.04 7.13 6.86 2dukB1 TRP 38 HH2 0.07 -0.06 -0.23 -0.04 7.19 6.93 2dukB1 ILE 39 H 0.24 0.76 0.19 -0.55 8.25 8.89 2dukB1 ILE 39 HA 0.13 0.02 0.66 -0.75 4.18 4.24 2dukB1 ILE 39 HB 0.29 0.02 -0.01 -0.04 1.89 2.15 2dukB1 ILE 39 HG12 0.07 -0.11 -0.20 -0.04 1.49 1.21 2dukB1 ILE 39 HG13 0.09 0.32 -0.10 -0.04 1.21 1.48 2dukB1 ILE 39 HG23 0.02 -0.04 -0.33 -0.04 0.93 0.54 2dukB1 ILE 39 HD13 0.10 -0.01 -0.29 -0.04 0.88 0.64 2dukB1 VAL 40 H 0.12 0.05 0.08 -0.55 8.24 7.94 2dukB1 VAL 40 HA -0.06 0.14 0.62 -0.75 4.13 4.07 2dukB1 VAL 40 HB -0.08 0.07 0.04 -0.04 2.12 2.11 2dukB1 VAL 40 HG13 -0.13 -0.02 0.00 -0.04 0.97 0.79 2dukB1 VAL 40 HG23 -0.30 0.00 -0.17 -0.04 0.95 0.44 2dukB1 PRO 41 HA -0.00 0.09 0.32 -0.51 4.44 4.33 2dukB1 PRO 41 HB2 -0.04 -0.06 0.07 -0.04 2.28 2.21 2dukB1 PRO 41 HB3 -0.04 0.07 0.14 -0.04 2.02 2.16 2dukB1 PRO 41 HG2 -0.07 0.01 0.28 -0.04 2.03 2.21 2dukB1 PRO 41 HG3 -0.10 0.04 0.19 -0.04 2.03 2.11 2dukB1 PRO 41 HD2 -0.10 0.03 0.40 -0.04 3.68 3.98 2dukB1 PRO 41 HD3 -0.07 0.22 0.47 -0.04 3.65 4.22 2dukB1 GLY 42 H 0.00 0.28 0.21 -0.55 8.43 8.37 2dukB1 GLY 42 HA2 -0.01 0.06 0.57 -0.51 4.01 4.11 2dukB1 GLY 42 HA3 -0.02 0.02 0.32 -0.51 4.01 3.83 2dukB1 GLY 43 H -0.01 0.49 0.26 -0.55 8.43 8.64 2dukB1 GLY 43 HA2 -0.02 0.10 0.47 -0.51 4.01 4.04 2dukB1 GLY 43 HA3 -0.02 0.09 0.38 -0.51 4.01 3.95 2dukB1 GLY 44 H -0.04 0.18 0.15 -0.55 8.43 8.17 2dukB1 GLY 44 HA2 -0.06 0.10 0.82 -0.51 4.01 4.36 2dukB1 GLY 44 HA3 -0.07 0.05 0.37 -0.51 4.01 3.85 2dukB1 MET 45 H -0.03 0.34 0.14 -0.55 8.47 8.37 2dukB1 MET 45 HA -0.04 -0.07 0.39 -0.75 4.52 4.05 2dukB1 MET 45 HB2 -0.03 0.01 -0.06 -0.04 2.15 2.03 2dukB1 MET 45 HB3 -0.05 0.09 -0.05 -0.04 2.03 1.98 2dukB1 MET 45 HG2 -0.02 -0.06 -0.20 -0.04 2.63 2.31 2dukB1 MET 45 HG3 0.02 -0.07 -0.43 -0.04 2.56 2.04 2dukB1 MET 45 HE3 0.22 -0.04 0.05 -0.04 2.10 2.28 2dukB1 GLU 46 H -0.04 -0.05 0.11 -0.55 8.60 8.08 2dukB1 GLU 46 HA -0.04 0.43 0.70 -0.75 4.29 4.62 2dukB1 GLU 46 HB2 -0.03 -0.16 -0.00 -0.04 2.09 1.85 2dukB1 GLU 46 HB3 -0.03 0.04 0.09 -0.04 1.99 2.05 2dukB1 GLU 46 HG2 -0.03 0.25 -0.05 -0.04 2.34 2.46 2dukB1 GLU 46 HG3 -0.04 -0.11 0.03 -0.04 2.34 2.19 2dukB1 PRO 47 HA -0.01 0.06 0.28 -0.51 4.44 4.26 2dukB1 PRO 47 HB2 -0.01 -0.16 0.08 -0.04 2.28 2.15 2dukB1 PRO 47 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2dukB1 PRO 47 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 2dukB1 PRO 47 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 2dukB1 PRO 47 HD2 -0.02 0.11 0.15 -0.04 3.68 3.88 2dukB1 PRO 47 HD3 -0.02 0.27 0.00 -0.04 3.65 3.86 2dukB1 GLU 48 H -0.02 0.10 -0.16 -0.55 8.60 7.97 2dukB1 GLU 48 HA -0.02 0.26 0.95 -0.75 4.29 4.72 2dukB1 GLU 48 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 2dukB1 GLU 48 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.91 2dukB1 GLU 48 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.31 2dukB1 GLU 48 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.38 2dukB1 GLU 49 H -0.04 0.56 -0.10 -0.55 8.60 8.48 2dukB1 GLU 49 HA -0.05 0.07 0.69 -0.75 4.29 4.25 2dukB1 GLU 49 HB2 -0.04 0.03 -0.10 -0.04 2.09 1.94 2dukB1 GLU 49 HB3 -0.05 -0.03 -0.03 -0.04 1.99 1.83 2dukB1 GLU 49 HG2 -0.06 -0.07 -0.10 -0.04 2.34 2.07 2dukB1 GLU 49 HG3 -0.05 0.04 -0.04 -0.04 2.34 2.25 2dukB1 GLU 50 H -0.06 0.12 0.11 -0.55 8.60 8.22 2dukB1 GLU 50 HA -0.09 0.24 0.62 -0.75 4.29 4.30 2dukB1 GLU 50 HB2 -0.07 -0.11 0.11 -0.04 2.09 1.97 2dukB1 GLU 50 HB3 -0.08 0.03 0.12 -0.04 1.99 2.02 2dukB1 GLU 50 HG2 -0.05 0.07 -0.01 -0.04 2.34 2.32 2dukB1 GLU 50 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 2dukB1 PRO 51 HA -0.09 0.10 0.25 -0.51 4.44 4.19 2dukB1 PRO 51 HB2 0.06 0.06 -0.03 -0.04 2.28 2.33 2dukB1 PRO 51 HB3 -0.71 0.11 0.12 -0.04 2.02 1.50 2dukB1 PRO 51 HG2 -0.08 -0.03 0.10 -0.04 2.03 1.98 2dukB1 PRO 51 HG3 -0.82 0.11 0.09 -0.04 2.03 1.37 2dukB1 PRO 51 HD2 -0.15 0.08 0.23 -0.04 3.68 3.81 2dukB1 PRO 51 HD3 -0.29 0.25 0.21 -0.04 3.65 3.78 2dukB1 GLY 52 H -0.09 0.15 -0.17 -0.55 8.43 7.78 2dukB1 GLY 52 HA2 -0.78 0.10 0.39 -0.51 4.01 3.21 2dukB1 GLY 52 HA3 -0.35 0.08 0.20 -0.51 4.01 3.43 2dukB1 GLY 53 H -0.11 0.12 -0.32 -0.55 8.43 7.57 2dukB1 GLY 53 HA2 -0.09 0.06 0.40 -0.51 4.01 3.87 2dukB1 GLY 53 HA3 -0.08 0.02 0.28 -0.51 4.01 3.72 2dukB1 ALA 54 H -0.06 0.59 -0.11 -0.55 8.40 8.27 2dukB1 ALA 54 HA -0.04 0.05 0.40 -0.75 4.34 4.00 2dukB1 ALA 54 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2dukB1 ALA 55 H -0.00 0.89 -0.11 -0.55 8.40 8.63 2dukB1 ALA 55 HA 0.04 0.08 0.19 -0.75 4.34 3.90 2dukB1 ALA 55 HB3 0.13 0.01 -0.06 -0.04 1.41 1.45 2dukB1 VAL 56 H -0.07 0.49 -0.22 -0.55 8.24 7.88 2dukB1 VAL 56 HA -0.02 -0.03 0.26 -0.75 4.13 3.59 2dukB1 VAL 56 HB -0.08 0.12 0.18 -0.04 2.12 2.30 2dukB1 VAL 56 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.77 2dukB1 VAL 56 HG23 -0.09 0.01 0.04 -0.04 0.95 0.86 2dukB1 ARG 57 H -0.05 0.61 -0.10 -0.55 8.46 8.37 2dukB1 ARG 57 HA -0.07 0.01 0.44 -0.75 4.34 3.97 2dukB1 ARG 57 HB2 -0.09 -0.00 0.10 -0.04 1.90 1.88 2dukB1 ARG 57 HB3 -0.05 0.05 0.10 -0.04 1.80 1.85 2dukB1 ARG 57 HG2 -0.08 -0.03 -0.01 -0.04 1.67 1.51 2dukB1 ARG 57 HG3 -0.13 -0.03 0.02 -0.04 1.67 1.49 2dukB1 ARG 57 HD2 -0.06 0.02 -0.06 -0.04 3.22 3.08 2dukB1 ARG 57 HD3 -0.07 -0.05 -0.04 -0.04 3.22 3.03 2dukB1 GLU 58 H -0.02 0.53 -0.37 -0.55 8.60 8.20 2dukB1 GLU 58 HA -0.01 0.02 0.38 -0.75 4.29 3.93 2dukB1 GLU 58 HB2 -0.00 0.17 0.23 -0.04 2.09 2.45 2dukB1 GLU 58 HB3 -0.01 -0.15 -0.06 -0.04 1.99 1.73 2dukB1 GLU 58 HG2 -0.01 0.25 0.01 -0.04 2.34 2.54 2dukB1 GLU 58 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 2dukB1 VAL 59 H -0.00 0.65 -0.00 -0.55 8.24 8.33 2dukB1 VAL 59 HA -0.03 -0.09 0.43 -0.75 4.13 3.68 2dukB1 VAL 59 HB 0.00 0.10 0.04 -0.04 2.12 2.22 2dukB1 VAL 59 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2dukB1 VAL 59 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 2dukB1 TYR 60 H 0.08 0.46 -0.28 -0.55 8.29 8.00 2dukB1 TYR 60 HA -0.10 0.15 0.52 -0.75 4.56 4.38 2dukB1 TYR 60 HB2 -0.11 -0.01 0.15 -0.04 3.06 3.04 2dukB1 TYR 60 HB3 -0.13 0.07 0.18 -0.04 2.98 3.05 2dukB1 TYR 60 HD2 -0.21 0.04 -0.25 -0.04 7.15 6.68 2dukB1 TYR 60 HE2 -0.59 -0.02 -0.08 -0.04 6.85 6.12 2dukB1 GLU 61 H 0.10 0.52 -0.07 -0.55 8.60 8.60 2dukB1 GLU 61 HA 0.03 0.04 0.41 -0.75 4.29 4.02 2dukB1 GLU 61 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 2dukB1 GLU 61 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 2dukB1 GLU 61 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 2dukB1 GLU 61 HG3 0.01 0.34 0.17 -0.04 2.34 2.82 2dukB1 GLU 62 H -0.01 0.81 -0.00 -0.55 8.60 8.85 2dukB1 GLU 62 HA -0.01 0.06 0.42 -0.75 4.29 4.01 2dukB1 GLU 62 HB2 -0.02 0.22 0.08 -0.04 2.09 2.33 2dukB1 GLU 62 HB3 -0.02 -0.10 0.11 -0.04 1.99 1.94 2dukB1 GLU 62 HG2 -0.00 -0.14 0.05 -0.04 2.34 2.21 2dukB1 GLU 62 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2dukB1 ALA 63 H -0.05 0.02 0.12 -0.55 8.40 7.94 2dukB1 ALA 63 HA -0.05 0.05 0.35 -0.75 4.34 3.94 2dukB1 ALA 63 HB3 -0.10 -0.02 0.04 -0.04 1.41 1.29 2dukB1 GLY 64 H -0.13 0.27 -0.57 -0.55 8.43 7.45 2dukB1 GLY 64 HA2 -0.35 0.29 0.35 -0.51 4.01 3.79 2dukB1 GLY 64 HA3 -0.13 0.05 0.59 -0.51 4.01 4.00 2dukB1 VAL 65 H -0.17 0.29 0.04 -0.55 8.24 7.85 2dukB1 VAL 65 HA -0.09 0.05 0.99 -0.75 4.13 4.33 2dukB1 VAL 65 HB 0.01 -0.06 0.09 -0.04 2.12 2.11 2dukB1 VAL 65 HG13 -0.06 0.02 -0.30 -0.04 0.97 0.59 2dukB1 VAL 65 HG23 -0.04 -0.02 -0.28 -0.04 0.95 0.56 2dukB1 LYS 66 H 0.01 0.67 0.35 -0.55 8.42 8.90 2dukB1 LYS 66 HA 0.05 0.11 0.64 -0.75 4.32 4.36 2dukB1 LYS 66 HB2 0.07 0.07 -0.15 -0.04 1.87 1.82 2dukB1 LYS 66 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 2dukB1 LYS 66 HG2 0.06 -0.02 0.08 -0.04 1.46 1.54 2dukB1 LYS 66 HG3 0.09 0.01 -0.03 -0.04 1.46 1.49 2dukB1 LYS 66 HD2 0.05 -0.01 -0.17 -0.04 1.69 1.53 2dukB1 LYS 66 HD3 0.04 -0.02 -0.40 -0.04 1.68 1.27 2dukB1 LYS 66 HE2 0.02 0.01 -0.04 -0.04 2.99 2.95 2dukB1 LYS 66 HE3 0.04 0.00 -0.06 -0.04 2.99 2.92 2dukB1 GLY 67 H 0.04 0.29 0.11 -0.55 8.43 8.32 2dukB1 GLY 67 HA2 0.05 0.13 0.67 -0.51 4.01 4.36 2dukB1 GLY 67 HA3 0.06 -0.01 -0.10 -0.51 4.01 3.46 2dukB1 LYS 68 H 0.06 0.65 0.05 -0.55 8.42 8.62 2dukB1 LYS 68 HA 0.02 0.10 0.55 -0.75 4.32 4.23 2dukB1 LYS 68 HB2 0.04 0.04 0.09 -0.04 1.87 1.99 2dukB1 LYS 68 HB3 0.05 -0.04 0.19 -0.04 1.79 1.94 2dukB1 LYS 68 HG2 0.02 0.10 -0.12 -0.04 1.46 1.42 2dukB1 LYS 68 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.43 2dukB1 LYS 68 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 2dukB1 LYS 68 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2dukB1 LYS 68 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2dukB1 LYS 68 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 2dukB1 LEU 69 H -0.00 0.29 0.21 -0.55 8.37 8.32 2dukB1 LEU 69 HA -0.01 -0.04 0.40 -0.75 4.35 3.95 2dukB1 LEU 69 HB2 -0.09 0.04 0.06 -0.04 1.64 1.62 2dukB1 LEU 69 HB3 -0.08 -0.00 0.09 -0.04 1.64 1.60 2dukB1 LEU 69 HG -0.02 0.09 0.22 -0.04 1.64 1.89 2dukB1 LEU 69 HD13 -0.02 -0.02 0.07 -0.04 0.93 0.91 2dukB1 LEU 69 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.80 2dukB1 GLY 70 H 0.07 0.21 0.35 -0.55 8.43 8.52 2dukB1 GLY 70 HA2 0.05 0.08 0.74 -0.51 4.01 4.37 2dukB1 GLY 70 HA3 0.09 0.03 0.49 -0.51 4.01 4.11 2dukB1 ARG 71 H 0.10 0.08 0.18 -0.55 8.46 8.27 2dukB1 ARG 71 HA 0.17 0.12 0.33 -0.75 4.34 4.20 2dukB1 ARG 71 HB2 0.09 0.02 0.13 -0.04 1.90 2.10 2dukB1 ARG 71 HB3 0.07 0.01 0.11 -0.04 1.80 1.96 2dukB1 ARG 71 HG2 0.10 -0.11 0.05 -0.04 1.67 1.67 2dukB1 ARG 71 HG3 0.07 0.08 -0.22 -0.04 1.67 1.56 2dukB1 ARG 71 HD2 0.05 0.03 0.00 -0.04 3.22 3.25 2dukB1 ARG 71 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 2dukB1 LEU 72 H 0.16 0.15 0.19 -0.55 8.37 8.33 2dukB1 LEU 72 HA -0.16 0.26 1.03 -0.75 4.35 4.74 2dukB1 LEU 72 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 2dukB1 LEU 72 HB3 0.02 -0.01 0.21 -0.04 1.64 1.82 2dukB1 LEU 72 HG -0.17 -0.30 -0.09 -0.04 1.64 1.05 2dukB1 LEU 72 HD13 -0.81 0.16 -0.05 -0.04 0.93 0.19 2dukB1 LEU 72 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 2dukB1 LEU 73 H -0.03 0.40 0.23 -0.55 8.37 8.43 2dukB1 LEU 73 HA 0.01 0.17 0.80 -0.75 4.35 4.58 2dukB1 LEU 73 HB2 0.11 0.07 0.14 -0.04 1.64 1.91 2dukB1 LEU 73 HB3 0.08 -0.05 0.00 -0.04 1.64 1.63 2dukB1 LEU 73 HG 0.27 0.05 -0.13 -0.04 1.64 1.79 2dukB1 LEU 73 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.94 2dukB1 LEU 73 HD23 0.03 0.04 -0.20 -0.04 0.89 0.72 2dukB1 GLY 74 H -0.13 0.02 -0.27 -0.55 8.43 7.51 2dukB1 GLY 74 HA2 -0.21 -0.01 0.24 -0.51 4.01 3.51 2dukB1 GLY 74 HA3 -0.35 0.27 0.81 -0.51 4.01 4.22 2dukB1 ILE 75 H -0.37 0.18 0.11 -0.55 8.25 7.62 2dukB1 ILE 75 HA -0.28 0.25 1.09 -0.75 4.18 4.48 2dukB1 ILE 75 HB -0.92 -0.04 -0.06 -0.04 1.89 0.82 2dukB1 ILE 75 HG12 -0.33 -0.03 -0.33 -0.04 1.49 0.76 2dukB1 ILE 75 HG13 -0.34 0.13 -0.50 -0.04 1.21 0.46 2dukB1 ILE 75 HG23 -0.35 -0.01 0.05 -0.04 0.93 0.58 2dukB1 ILE 75 HD13 -0.61 -0.02 -0.17 -0.04 0.88 0.05 2dukB1 PHE 76 H 0.19 0.47 0.19 -0.55 8.34 8.63 2dukB1 PHE 76 HA -0.07 0.11 0.58 -0.75 4.62 4.48 2dukB1 PHE 76 HB2 0.06 -0.02 -0.01 -0.04 3.15 3.14 2dukB1 PHE 76 HB3 0.11 0.04 -0.04 -0.04 3.06 3.13 2dukB1 PHE 76 HD2 -0.10 0.03 -0.07 -0.04 7.28 7.10 2dukB1 PHE 76 HE2 -0.08 0.07 -0.15 -0.04 7.38 7.17 2dukB1 PHE 76 HZ -0.02 0.08 -0.05 -0.04 7.32 7.30 2dukB1 GLU 77 H 0.06 0.15 0.17 -0.55 8.60 8.43 2dukB1 GLU 77 HA 0.06 0.25 1.11 -0.75 4.29 4.95 2dukB1 GLU 77 HB2 -0.17 0.14 0.08 -0.04 2.09 2.10 2dukB1 GLU 77 HB3 -0.26 -0.02 -0.08 -0.04 1.99 1.58 2dukB1 GLU 77 HG2 -0.08 -0.01 0.04 -0.04 2.34 2.26 2dukB1 GLU 77 HG3 0.01 -0.09 -0.17 -0.04 2.34 2.05 2dukB1 ASN 78 H 0.14 0.57 0.14 -0.55 8.53 8.83 2dukB1 ASN 78 HA 0.09 0.11 0.81 -0.75 4.76 5.02 2dukB1 ASN 78 HB2 0.16 -0.07 -0.03 -0.04 2.88 2.89 2dukB1 ASN 78 HB3 0.04 0.03 0.24 -0.04 2.79 3.06 2dukB1 ASN 78 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 2dukB1 ASN 78 HD22 0.08 -0.07 0.03 -0.04 7.74 7.74 2dukB1 GLN 79 H 0.09 0.16 -0.11 -0.55 8.47 8.06 2dukB1 GLN 79 HA 0.22 0.04 0.26 -0.75 4.36 4.12 2dukB1 GLN 79 HB2 0.07 -0.02 0.11 -0.04 2.15 2.26 2dukB1 GLN 79 HB3 0.07 0.02 -0.03 -0.04 2.02 2.04 2dukB1 GLN 79 HG2 0.17 0.02 -0.00 -0.04 2.40 2.54 2dukB1 GLN 79 HG3 0.12 -0.02 -0.02 -0.04 2.39 2.43 2dukB1 GLN 79 HE21 0.04 0.01 -0.01 -0.04 6.97 6.98 2dukB1 GLN 79 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.68 2dukB1 ASP 80 H 0.03 0.06 -0.15 -0.55 8.40 7.80 2dukB1 ASP 80 HA -0.00 0.02 0.51 -0.75 4.63 4.39 2dukB1 ASP 80 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 2dukB1 ASP 80 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 2dukB1 ARG 81 H -0.03 0.08 0.21 -0.55 8.46 8.16 2dukB1 ARG 81 HA -0.08 -0.05 0.36 -0.75 4.34 3.82 2dukB1 ARG 81 HB2 -0.06 0.06 0.04 -0.04 1.90 1.90 2dukB1 ARG 81 HB3 -0.21 -0.00 0.38 -0.04 1.80 1.93 2dukB1 ARG 81 HG2 -0.07 -0.01 0.03 -0.04 1.67 1.58 2dukB1 ARG 81 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.60 2dukB1 ARG 81 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2dukB1 ARG 81 HD3 0.06 -0.01 -0.00 -0.04 3.22 3.22 2dukB1 LYS 82 H -0.05 0.03 0.12 -0.55 8.42 7.96 2dukB1 LYS 82 HA 0.10 0.67 0.14 -0.75 4.32 4.47 2dukB1 LYS 82 HB2 0.11 -0.09 -0.03 -0.04 1.87 1.83 2dukB1 LYS 82 HB3 -0.00 0.20 0.16 -0.04 1.79 2.11 2dukB1 LYS 82 HG2 -0.07 -0.06 0.17 -0.04 1.46 1.46 2dukB1 LYS 82 HG3 -0.11 -0.02 0.07 -0.04 1.46 1.37 2dukB1 LYS 82 HD2 -0.26 0.02 0.04 -0.04 1.69 1.45 2dukB1 LYS 82 HD3 -0.20 -0.02 0.02 -0.04 1.68 1.44 2dukB1 LYS 82 HE2 -0.56 -0.06 -0.46 -0.04 2.99 1.87 2dukB1 LYS 82 HE3 -1.56 -0.05 -0.11 -0.04 2.99 1.22 2dukB1 HIS 83 H 0.08 0.39 0.40 -0.55 8.41 8.73 2dukB1 HIS 83 HA 0.20 0.17 0.92 -0.75 4.63 5.16 2dukB1 HIS 83 HB2 0.14 -0.08 0.07 -0.04 3.26 3.35 2dukB1 HIS 83 HB3 0.12 -0.01 -0.01 -0.04 3.20 3.26 2dukB1 HIS 83 HD2 0.13 0.02 -0.14 -0.04 6.97 6.93 2dukB1 HIS 83 HE1 0.07 -0.02 -0.06 -0.04 7.75 7.70 2dukB1 ARG 84 H 0.21 0.76 0.11 -0.55 8.46 8.98 2dukB1 ARG 84 HA -0.02 0.20 0.49 -0.75 4.34 4.26 2dukB1 ARG 84 HB2 0.04 -0.06 -0.05 -0.04 1.90 1.80 2dukB1 ARG 84 HB3 -0.13 -0.02 -0.07 -0.04 1.80 1.54 2dukB1 ARG 84 HG2 -0.44 0.08 0.01 -0.04 1.67 1.28 2dukB1 ARG 84 HG3 -0.85 -0.05 -0.22 -0.04 1.67 0.50 2dukB1 ARG 84 HD2 -0.25 -0.05 -0.09 -0.04 3.22 2.79 2dukB1 ARG 84 HD3 -0.40 0.06 -0.13 -0.04 3.22 2.71 2dukB1 THR 85 H 0.07 0.57 0.08 -0.55 8.28 8.45 2dukB1 THR 85 HA 0.08 0.27 0.92 -0.75 4.39 4.91 2dukB1 THR 85 HB 0.07 -0.02 -0.17 -0.04 4.32 4.16 2dukB1 THR 85 HG23 0.18 -0.01 -0.07 -0.04 1.22 1.28 2dukB1 TYR 86 H 0.27 0.68 0.43 -0.55 8.29 9.12 2dukB1 TYR 86 HA -0.15 0.08 0.76 -0.75 4.56 4.49 2dukB1 TYR 86 HB2 -0.02 0.02 0.33 -0.04 3.06 3.35 2dukB1 TYR 86 HB3 -0.26 -0.02 -0.03 -0.04 2.98 2.62 2dukB1 TYR 86 HD2 -0.08 0.10 0.09 -0.04 7.15 7.22 2dukB1 TYR 86 HE2 -0.01 0.00 0.01 -0.04 6.85 6.81 2dukB1 VAL 87 H -0.17 0.46 0.30 -0.55 8.24 8.28 2dukB1 VAL 87 HA -0.19 0.35 1.02 -0.75 4.13 4.56 2dukB1 VAL 87 HB -0.16 0.03 0.07 -0.04 2.12 2.02 2dukB1 VAL 87 HG13 -0.38 -0.02 -0.19 -0.04 0.97 0.34 2dukB1 VAL 87 HG23 -1.02 0.03 -0.17 -0.04 0.95 -0.25 2dukB1 TYR 88 H 0.05 0.75 0.46 -0.55 8.29 9.00 2dukB1 TYR 88 HA 0.04 0.19 1.09 -0.75 4.56 5.13 2dukB1 TYR 88 HB2 0.01 -0.05 -0.05 -0.04 3.06 2.92 2dukB1 TYR 88 HB3 0.03 0.16 -0.20 -0.04 2.98 2.93 2dukB1 TYR 88 HD2 0.02 0.08 -0.39 -0.04 7.15 6.82 2dukB1 TYR 88 HE2 0.01 -0.05 -0.29 -0.04 6.85 6.48 2dukB1 VAL 89 H 0.19 0.52 0.17 -0.55 8.24 8.57 2dukB1 VAL 89 HA 0.21 0.12 0.79 -0.75 4.13 4.50 2dukB1 VAL 89 HB 0.31 0.01 -0.00 -0.04 2.12 2.40 2dukB1 VAL 89 HG13 0.26 0.00 -0.01 -0.04 0.97 1.18 2dukB1 VAL 89 HG23 0.13 0.03 0.13 -0.04 0.95 1.20 2dukB1 LEU 90 H 0.11 0.64 0.21 -0.55 8.37 8.78 2dukB1 LEU 90 HA 0.11 0.15 0.89 -0.75 4.35 4.74 2dukB1 LEU 90 HB2 0.06 0.02 -0.22 -0.04 1.64 1.46 2dukB1 LEU 90 HB3 0.04 0.01 -0.13 -0.04 1.64 1.52 2dukB1 LEU 90 HG 0.06 -0.01 -0.57 -0.04 1.64 1.08 2dukB1 LEU 90 HD13 0.02 -0.00 -0.25 -0.04 0.93 0.66 2dukB1 LEU 90 HD23 0.06 -0.03 -0.63 -0.04 0.89 0.26 2dukB1 THR 91 H 0.11 0.43 -0.02 -0.55 8.28 8.26 2dukB1 THR 91 HA 0.25 0.11 0.94 -0.75 4.39 4.94 2dukB1 THR 91 HB 0.15 -0.02 -0.19 -0.04 4.32 4.22 2dukB1 THR 91 HG23 0.07 0.02 0.10 -0.04 1.22 1.38 2dukB1 VAL 92 H 0.23 0.68 0.23 -0.55 8.24 8.83 2dukB1 VAL 92 HA 0.11 -0.08 0.12 -0.75 4.13 3.53 2dukB1 VAL 92 HB 0.37 0.07 0.05 -0.04 2.12 2.57 2dukB1 VAL 92 HG13 0.20 0.01 -0.21 -0.04 0.97 0.92 2dukB1 VAL 92 HG23 0.17 -0.01 -0.12 -0.04 0.95 0.96 2dukB1 THR 93 H 0.08 0.55 0.51 -0.55 8.28 8.87 2dukB1 THR 93 HA 0.06 0.21 0.99 -0.75 4.39 4.90 2dukB1 THR 93 HB 0.05 -0.04 -0.03 -0.04 4.32 4.27 2dukB1 THR 93 HG23 0.04 0.03 -0.27 -0.04 1.22 0.98 2dukB1 GLU 94 H 0.08 0.10 0.21 -0.55 8.60 8.44 2dukB1 GLU 94 HA 0.06 0.08 0.60 -0.75 4.29 4.27 2dukB1 GLU 94 HB2 0.05 0.05 -0.45 -0.04 2.09 1.69 2dukB1 GLU 94 HB3 0.05 -0.08 0.01 -0.04 1.99 1.93 2dukB1 GLU 94 HG2 0.05 0.04 -0.09 -0.04 2.34 2.30 2dukB1 GLU 94 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 2dukB1 ILE 95 H 0.07 0.19 0.09 -0.55 8.25 8.05 2dukB1 ILE 95 HA 0.03 0.13 1.16 -0.75 4.18 4.74 2dukB1 ILE 95 HB 0.06 0.24 0.05 -0.04 1.89 2.20 2dukB1 ILE 95 HG12 0.08 -0.08 0.20 -0.04 1.49 1.65 2dukB1 ILE 95 HG13 0.10 0.07 0.05 -0.04 1.21 1.38 2dukB1 ILE 95 HG23 0.15 -0.03 -0.08 -0.04 0.93 0.93 2dukB1 ILE 95 HD13 0.18 -0.02 -0.02 -0.04 0.88 0.98 2dukB1 LEU 96 H -0.04 0.29 0.20 -0.55 8.37 8.28 2dukB1 LEU 96 HA 0.05 -0.09 0.32 -0.75 4.35 3.88 2dukB1 LEU 96 HB2 -0.16 0.34 0.00 -0.04 1.64 1.78 2dukB1 LEU 96 HB3 0.05 -0.16 -0.04 -0.04 1.64 1.44 2dukB1 LEU 96 HG 0.10 -0.09 -0.02 -0.04 1.64 1.59 2dukB1 LEU 96 HD13 -0.04 -0.03 -0.22 -0.04 0.93 0.61 2dukB1 LEU 96 HD23 -0.60 0.01 -0.10 -0.04 0.89 0.16 2dukB1 GLU 97 H 0.12 0.00 0.12 -0.55 8.60 8.29 2dukB1 GLU 97 HA 0.06 0.16 0.27 -0.75 4.29 4.01 2dukB1 GLU 97 HB2 0.06 -0.04 0.18 -0.04 2.09 2.25 2dukB1 GLU 97 HB3 0.04 0.03 0.18 -0.04 1.99 2.19 2dukB1 GLU 97 HG2 0.05 0.03 0.06 -0.04 2.34 2.44 2dukB1 GLU 97 HG3 0.08 -0.01 0.14 -0.04 2.34 2.50 2dukB1 ASP 98 H 0.04 0.10 0.10 -0.55 8.40 8.09 2dukB1 ASP 98 HA 0.06 0.28 0.84 -0.75 4.63 5.06 2dukB1 ASP 98 HB2 0.02 -0.05 0.15 -0.04 2.71 2.79 2dukB1 ASP 98 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 2dukB1 TRP 99 H 0.20 0.09 -1.09 -0.55 7.97 6.62 2dukB1 TRP 99 HA -0.01 0.24 0.68 -0.75 4.62 4.78 2dukB1 TRP 99 HB2 -0.01 -0.13 -0.10 -0.04 3.23 2.94 2dukB1 TRP 99 HB3 -0.09 0.03 -0.03 -0.04 3.23 3.09 2dukB1 TRP 99 HD1 0.02 0.10 0.06 -0.04 7.22 7.35 2dukB1 TRP 99 HE1 0.07 -0.00 0.00 -0.04 10.20 10.23 2dukB1 TRP 99 HE3 0.08 -0.05 -0.04 -0.04 7.59 7.54 2dukB1 TRP 99 HZ2 0.07 -0.00 -0.01 -0.04 7.44 7.45 2dukB1 TRP 99 HZ3 0.11 -0.03 -0.03 -0.04 7.13 7.14 2dukB1 TRP 99 HH2 0.06 -0.02 -0.02 -0.04 7.19 7.17 2dukB1 GLY 106 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 2dukB1 GLY 106 HA3 -0.01 -0.07 0.20 -0.51 4.01 3.62 2dukB1 ARG 107 H -0.00 0.17 0.10 -0.55 8.46 8.18 2dukB1 ARG 107 HA -0.05 0.07 0.64 -0.75 4.34 4.24 2dukB1 ARG 107 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 2dukB1 ARG 107 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 2dukB1 ARG 107 HG2 0.01 0.08 -0.24 -0.04 1.67 1.48 2dukB1 ARG 107 HG3 -0.03 0.06 -0.02 -0.04 1.67 1.64 2dukB1 ARG 107 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2dukB1 ARG 107 HD3 0.00 0.16 -0.10 -0.04 3.22 3.24 2dukB1 LYS 108 H -0.08 0.11 0.22 -0.55 8.42 8.12 2dukB1 LYS 108 HA 0.08 0.25 0.88 -0.75 4.32 4.77 2dukB1 LYS 108 HB2 0.27 -0.07 0.07 -0.04 1.87 2.09 2dukB1 LYS 108 HB3 0.05 0.04 -0.01 -0.04 1.79 1.83 2dukB1 LYS 108 HG2 -0.43 -0.10 0.10 -0.04 1.46 0.99 2dukB1 LYS 108 HG3 -0.26 -0.03 -0.04 -0.04 1.46 1.09 2dukB1 LYS 108 HD2 -0.07 -0.00 0.01 -0.04 1.69 1.58 2dukB1 LYS 108 HD3 -0.20 0.06 0.14 -0.04 1.68 1.65 2dukB1 LYS 108 HE2 -0.17 -0.06 -0.02 -0.04 2.99 2.69 2dukB1 LYS 108 HE3 -0.51 0.23 0.07 -0.04 2.99 2.74 2dukB1 ARG 109 H 0.22 0.22 0.15 -0.55 8.46 8.50 2dukB1 ARG 109 HA 0.33 0.33 0.89 -0.75 4.34 5.14 2dukB1 ARG 109 HB2 -0.08 -0.07 -0.03 -0.04 1.90 1.67 2dukB1 ARG 109 HB3 0.04 0.07 -0.00 -0.04 1.80 1.87 2dukB1 ARG 109 HG2 0.04 0.11 -0.15 -0.04 1.67 1.63 2dukB1 ARG 109 HG3 0.05 -0.12 0.15 -0.04 1.67 1.71 2dukB1 ARG 109 HD2 -0.05 -0.16 -0.03 -0.04 3.22 2.94 2dukB1 ARG 109 HD3 -0.04 0.36 0.05 -0.04 3.22 3.54 2dukB1 GLU 110 H -0.16 0.49 0.29 -0.55 8.60 8.67 2dukB1 GLU 110 HA -0.16 0.12 0.59 -0.75 4.29 4.09 2dukB1 GLU 110 HB2 -0.09 -0.05 0.15 -0.04 2.09 2.06 2dukB1 GLU 110 HB3 0.03 0.07 -0.16 -0.04 1.99 1.89 2dukB1 GLU 110 HG2 -0.76 -0.02 -0.12 -0.04 2.34 1.40 2dukB1 GLU 110 HG3 -0.57 0.01 -0.37 -0.04 2.34 1.37 2dukB1 TRP 111 H 0.11 0.12 0.15 -0.55 7.97 7.82 2dukB1 TRP 111 HA -0.02 0.31 0.65 -0.75 4.62 4.81 2dukB1 TRP 111 HB2 -0.09 -0.03 0.10 -0.04 3.23 3.18 2dukB1 TRP 111 HB3 -0.04 -0.04 -0.05 -0.04 3.23 3.06 2dukB1 TRP 111 HD1 -0.03 0.01 0.04 -0.04 7.22 7.19 2dukB1 TRP 111 HE1 0.00 0.05 -0.07 -0.04 10.20 10.14 2dukB1 TRP 111 HE3 0.02 0.02 -0.47 -0.04 7.59 7.12 2dukB1 TRP 111 HZ2 0.01 0.02 -0.16 -0.04 7.44 7.27 2dukB1 TRP 111 HZ3 0.05 0.07 -0.12 -0.04 7.13 7.09 2dukB1 TRP 111 HH2 0.03 0.05 -0.55 -0.04 7.19 6.67 2dukB1 PHE 112 H 0.25 0.64 0.30 -0.55 8.34 8.98 2dukB1 PHE 112 HA -0.05 0.16 0.84 -0.75 4.62 4.82 2dukB1 PHE 112 HB2 -0.16 -0.02 -0.03 -0.04 3.15 2.90 2dukB1 PHE 112 HB3 -0.10 -0.01 -0.25 -0.04 3.06 2.66 2dukB1 PHE 112 HD2 -0.34 0.09 -0.25 -0.04 7.28 6.74 2dukB1 PHE 112 HE2 -1.14 0.01 -0.09 -0.04 7.38 6.12 2dukB1 PHE 112 HZ -0.96 0.03 -0.08 -0.04 7.32 6.26 2dukB1 LYS 113 H 0.04 0.17 0.08 -0.55 8.42 8.17 2dukB1 LYS 113 HA 0.11 0.27 0.68 -0.75 4.32 4.62 2dukB1 LYS 113 HB2 0.05 -0.10 0.16 -0.04 1.87 1.94 2dukB1 LYS 113 HB3 0.05 0.05 0.13 -0.04 1.79 1.98 2dukB1 LYS 113 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 2dukB1 LYS 113 HG3 -0.00 -0.00 0.08 -0.04 1.46 1.50 2dukB1 LYS 113 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 2dukB1 LYS 113 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 2dukB1 LYS 113 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 2dukB1 LYS 113 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 2dukB1 VAL 114 H 0.14 0.83 0.28 -0.55 8.24 8.94 2dukB1 VAL 114 HA 0.13 0.01 0.24 -0.75 4.13 3.75 2dukB1 VAL 114 HB 0.11 0.03 0.12 -0.04 2.12 2.34 2dukB1 VAL 114 HG13 0.11 0.02 -0.17 -0.04 0.97 0.89 2dukB1 VAL 114 HG23 0.30 0.01 -0.37 -0.04 0.95 0.84 2dukB1 GLU 115 H 0.06 0.15 -0.14 -0.55 8.60 8.13 2dukB1 GLU 115 HA 0.04 0.09 0.39 -0.75 4.29 4.05 2dukB1 GLU 115 HB2 0.03 0.07 0.08 -0.04 2.09 2.24 2dukB1 GLU 115 HB3 0.04 -0.01 0.10 -0.04 1.99 2.08 2dukB1 GLU 115 HG2 0.03 0.02 -0.04 -0.04 2.34 2.30 2dukB1 GLU 115 HG3 0.03 0.01 -0.40 -0.04 2.34 1.95 2dukB1 ASP 116 H 0.07 0.28 -0.26 -0.55 8.40 7.94 2dukB1 ASP 116 HA 0.07 0.08 0.62 -0.75 4.63 4.64 2dukB1 ASP 116 HB2 0.07 -0.07 0.13 -0.04 2.71 2.79 2dukB1 ASP 116 HB3 0.15 -0.02 -0.00 -0.04 2.70 2.78 2dukB1 ALA 117 H 0.08 0.45 -0.40 -0.55 8.40 7.99 2dukB1 ALA 117 HA -0.18 0.09 0.55 -0.75 4.34 4.05 2dukB1 ALA 117 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.30 2dukB1 ILE 118 H 0.00 0.39 -0.01 -0.55 8.25 8.08 2dukB1 ILE 118 HA -0.05 -0.01 0.36 -0.75 4.18 3.73 2dukB1 ILE 118 HB 0.01 0.16 0.09 -0.04 1.89 2.11 2dukB1 ILE 118 HG12 -0.00 -0.02 0.03 -0.04 1.49 1.46 2dukB1 ILE 118 HG13 0.02 0.10 0.05 -0.04 1.21 1.34 2dukB1 ILE 118 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 2dukB1 ILE 118 HD13 0.03 0.01 -0.08 -0.04 0.88 0.79 2dukB1 LYS 119 H 0.00 0.20 -0.52 -0.55 8.42 7.55 2dukB1 LYS 119 HA -0.01 0.05 0.34 -0.75 4.32 3.94 2dukB1 LYS 119 HB2 0.04 0.12 0.09 -0.04 1.87 2.07 2dukB1 LYS 119 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 2dukB1 LYS 119 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2dukB1 LYS 119 HG3 0.02 0.17 0.11 -0.04 1.46 1.72 2dukB1 LYS 119 HD2 0.04 0.00 0.05 -0.04 1.69 1.74 2dukB1 LYS 119 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2dukB1 LYS 119 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2dukB1 LYS 119 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2dukB1 VAL 120 H -0.02 0.31 -0.12 -0.55 8.24 7.86 2dukB1 VAL 120 HA 0.02 0.03 0.37 -0.75 4.13 3.80 2dukB1 VAL 120 HB 0.03 0.02 0.13 -0.04 2.12 2.26 2dukB1 VAL 120 HG13 -0.53 0.05 -0.14 -0.04 0.97 0.31 2dukB1 VAL 120 HG23 0.27 -0.01 0.09 -0.04 0.95 1.25 2dukB1 LEU 121 H -0.07 0.24 -0.89 -0.55 8.37 7.11 2dukB1 LEU 121 HA -0.05 0.18 0.66 -0.75 4.35 4.39 2dukB1 LEU 121 HB2 -0.11 0.39 -0.07 -0.04 1.64 1.81 2dukB1 LEU 121 HB3 -0.09 -0.04 -0.13 -0.04 1.64 1.34 2dukB1 LEU 121 HG -0.06 -0.13 -0.11 -0.04 1.64 1.30 2dukB1 LEU 121 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 2dukB1 LEU 121 HD23 -0.13 -0.01 -0.29 -0.04 0.89 0.42 2dukB1 GLN 122 H -0.06 0.42 0.02 -0.55 8.47 8.31 2dukB1 GLN 122 HA -0.06 -0.01 0.07 -0.75 4.36 3.61 2dukB1 GLN 122 HB2 -0.04 0.23 0.18 -0.04 2.15 2.47 2dukB1 GLN 122 HB3 -0.05 -0.01 0.02 -0.04 2.02 1.93 2dukB1 GLN 122 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.31 2dukB1 GLN 122 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.35 2dukB1 GLN 122 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2dukB1 GLN 122 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2dukB1 CYS 123 H -0.12 0.13 -0.25 -0.55 8.50 7.71 2dukB1 CYS 123 HA -0.12 0.12 0.44 -0.75 4.58 4.27 2dukB1 CYS 123 HB2 -0.19 0.01 0.05 -0.04 2.97 2.81 2dukB1 CYS 123 HB3 -0.37 -0.02 0.09 -0.04 2.97 2.63 2dukB1 HIS 124 H -0.19 0.11 -0.02 -0.55 8.41 7.76 2dukB1 HIS 124 HA -0.08 0.17 0.70 -0.75 4.63 4.67 2dukB1 HIS 124 HB2 -0.09 0.04 0.08 -0.04 3.26 3.25 2dukB1 HIS 124 HB3 -0.10 0.00 0.10 -0.04 3.20 3.16 2dukB1 HIS 124 HD2 -0.09 0.07 -0.08 -0.04 6.97 6.82 2dukB1 HIS 124 HE1 -0.13 0.01 -0.02 -0.04 7.75 7.57 2dukB1 LYS 125 H -0.07 0.32 -0.21 -0.55 8.42 7.91 2dukB1 LYS 125 HA -0.16 0.18 0.73 -0.75 4.32 4.31 2dukB1 LYS 125 HB2 -0.21 0.11 0.24 -0.04 1.87 1.97 2dukB1 LYS 125 HB3 -0.68 -0.21 0.21 -0.04 1.79 1.06 2dukB1 LYS 125 HG2 -0.11 -0.05 -0.38 -0.04 1.46 0.88 2dukB1 LYS 125 HG3 -0.24 0.03 0.03 -0.04 1.46 1.23 2dukB1 LYS 125 HD2 -0.73 -0.08 0.03 -0.04 1.69 0.87 2dukB1 LYS 125 HD3 -0.23 0.17 0.11 -0.04 1.68 1.69 2dukB1 LYS 125 HE2 -0.05 0.02 -0.06 -0.04 2.99 2.86 2dukB1 LYS 125 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.79 2dukB1 PRO 126 HA -0.06 0.11 0.25 -0.51 4.44 4.23 2dukB1 PRO 126 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.15 2dukB1 PRO 126 HB3 -0.03 0.18 0.14 -0.04 2.02 2.27 2dukB1 PRO 126 HG2 -0.02 -0.07 0.01 -0.04 2.03 1.91 2dukB1 PRO 126 HG3 -0.01 0.07 0.03 -0.04 2.03 2.08 2dukB1 PRO 126 HD2 -0.05 0.15 -0.18 -0.04 3.68 3.56 2dukB1 PRO 126 HD3 -0.04 0.38 -0.25 -0.04 3.65 3.71 2dukB1 VAL 127 H -0.07 0.07 -0.65 -0.55 8.24 7.04 2dukB1 VAL 127 HA 0.01 0.12 0.41 -0.75 4.13 3.92 2dukB1 VAL 127 HB 0.05 0.04 -0.00 -0.04 2.12 2.16 2dukB1 VAL 127 HG13 0.05 0.01 -0.08 -0.04 0.97 0.90 2dukB1 VAL 127 HG23 0.19 0.01 -0.21 -0.04 0.95 0.90 2dukB1 HIS 128 H -0.17 0.25 -0.05 -0.55 8.41 7.90 2dukB1 HIS 128 HA -1.87 0.07 0.49 -0.75 4.63 2.56 2dukB1 HIS 128 HB2 -0.27 0.19 0.15 -0.04 3.26 3.29 2dukB1 HIS 128 HB3 -0.42 -0.09 0.02 -0.04 3.20 2.67 2dukB1 HIS 128 HD2 -0.23 -0.08 -0.14 -0.04 6.97 6.48 2dukB1 HIS 128 HE1 -0.00 0.09 -0.05 -0.04 7.75 7.74 2dukB1 ALA 129 H -0.15 0.51 -0.31 -0.55 8.40 7.91 2dukB1 ALA 129 HA -0.11 -0.02 0.40 -0.75 4.34 3.86 2dukB1 ALA 129 HB3 -0.07 0.03 -0.04 -0.04 1.41 1.30 2dukB1 GLU 130 H -0.18 0.23 -0.99 -0.55 8.60 7.12 2dukB1 GLU 130 HA 0.05 0.07 0.56 -0.75 4.29 4.21 2dukB1 GLU 130 HB2 0.03 0.05 0.17 -0.04 2.09 2.30 2dukB1 GLU 130 HB3 0.11 0.16 0.04 -0.04 1.99 2.26 2dukB1 GLU 130 HG2 0.28 -0.05 0.03 -0.04 2.34 2.56 2dukB1 GLU 130 HG3 0.11 0.00 0.04 -0.04 2.34 2.45 2dukB1 TYR 131 H -0.25 0.39 -0.29 -0.55 8.29 7.59 2dukB1 TYR 131 HA -1.05 0.08 0.32 -0.75 4.56 3.17 2dukB1 TYR 131 HB2 -0.24 -0.02 0.18 -0.04 3.06 2.94 2dukB1 TYR 131 HB3 -0.35 -0.05 -0.02 -0.04 2.98 2.52 2dukB1 TYR 131 HD2 -0.70 -0.04 -0.07 -0.04 7.15 6.30 2dukB1 TYR 131 HE2 -0.31 0.01 -0.18 -0.04 6.85 6.34 2dukB1 LEU 132 H 0.01 0.25 -0.10 -0.55 8.37 7.99 2dukB1 LEU 132 HA 0.10 0.02 0.23 -0.75 4.35 3.94 2dukB1 LEU 132 HB2 0.01 0.09 -0.01 -0.04 1.64 1.69 2dukB1 LEU 132 HB3 0.06 -0.01 -0.05 -0.04 1.64 1.59 2dukB1 LEU 132 HG -0.01 0.03 0.03 -0.04 1.64 1.65 2dukB1 LEU 132 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 2dukB1 LEU 132 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 2dukB1 GLU 133 H 0.03 0.22 -0.67 -0.55 8.60 7.64 2dukB1 GLU 133 HA 0.05 -0.02 0.29 -0.75 4.29 3.86 2dukB1 GLU 133 HB2 0.04 0.39 0.31 -0.04 2.09 2.78 2dukB1 GLU 133 HB3 0.09 0.07 0.12 -0.04 1.99 2.22 2dukB1 GLU 133 HG2 0.04 -0.02 0.00 -0.04 2.34 2.32 2dukB1 GLU 133 HG3 0.05 -0.01 -0.06 -0.04 2.34 2.28 2dukB1 LYS 134 H 0.18 0.61 -0.17 -0.55 8.42 8.48 2dukB1 LYS 134 HA 0.10 0.03 0.42 -0.75 4.32 4.12 2dukB1 LYS 134 HB2 0.12 -0.08 0.10 -0.04 1.87 1.97 2dukB1 LYS 134 HB3 0.34 0.09 0.15 -0.04 1.79 2.33 2dukB1 LYS 134 HG2 0.42 0.06 -0.04 -0.04 1.46 1.86 2dukB1 LYS 134 HG3 0.15 -0.02 -0.36 -0.04 1.46 1.19 2dukB1 LYS 134 HD2 -0.10 -0.09 0.01 -0.04 1.69 1.47 2dukB1 LYS 134 HD3 0.05 0.32 0.09 -0.04 1.68 2.10 2dukB1 LYS 134 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 2dukB1 LYS 134 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2dukB1 LEU 135 H 0.13 0.31 -0.37 -0.55 8.37 7.89 2dukB1 LEU 135 HA 0.10 0.04 0.50 -0.75 4.35 4.24 2dukB1 LEU 135 HB2 0.14 -0.06 -0.00 -0.04 1.64 1.69 2dukB1 LEU 135 HB3 0.12 0.16 0.15 -0.04 1.64 2.03 2dukB1 LEU 135 HG 0.09 0.00 -0.03 -0.04 1.64 1.66 2dukB1 LEU 135 HD13 0.30 -0.04 -0.08 -0.04 0.93 1.07 2dukB1 LEU 135 HD23 0.11 -0.01 -0.22 -0.04 0.89 0.73 2dukB1 LYS 136 H 0.07 0.49 -0.26 -0.55 8.42 8.16 2dukB1 LYS 136 HA 0.04 0.02 0.51 -0.75 4.32 4.13 2dukB1 LYS 136 HB2 0.04 0.15 0.12 -0.04 1.87 2.14 2dukB1 LYS 136 HB3 0.03 -0.10 0.17 -0.04 1.79 1.85 2dukB1 LYS 136 HG2 0.05 -0.09 -0.06 -0.04 1.46 1.32 2dukB1 LYS 136 HG3 0.06 0.38 0.03 -0.04 1.46 1.89 2dukB1 LYS 136 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 2dukB1 LYS 136 HD3 0.03 -0.03 0.01 -0.04 1.68 1.66 2dukB1 LYS 136 HE2 0.06 -0.01 -0.20 -0.04 2.99 2.80 2dukB1 LYS 136 HE3 0.04 -0.07 -0.07 -0.04 2.99 2.85 2dukB1 LEU 137 H 0.05 0.39 -1.04 -0.55 8.37 7.22 2dukB1 LEU 137 HA 0.02 0.02 0.81 -0.75 4.35 4.45 2dukB1 LEU 137 HB2 0.03 -0.02 -0.10 -0.04 1.64 1.52 2dukB1 LEU 137 HB3 0.04 0.33 0.16 -0.04 1.64 2.13 2dukB1 LEU 137 HG 0.02 0.03 -0.25 -0.04 1.64 1.40 2dukB1 LEU 137 HD13 0.01 -0.03 0.01 -0.04 0.93 0.89 2dukB1 LEU 137 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2dukB1 GLY 138 H 0.01 0.11 0.01 -0.55 8.43 8.01 2dukB1 GLY 138 HA2 0.01 0.20 0.58 -0.51 4.01 4.28 2dukB1 GLY 138 HA3 0.01 0.07 0.08 -0.51 4.01 3.65