============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 25 0.900 18.216 9.780 28.414 -99.200 -91.000 TYR 81 0.840 19.541 33.095 12.989 -99.200 -91.000 PHE 82 1.000 21.201 36.990 15.349 -99.200 -91.000 HIS 144 0.900 1.966 39.601 11.371 -99.200 -91.000 TYR 147 0.840 6.814 32.082 15.329 -99.200 -91.000 TYR 152 0.840 13.956 30.456 4.691 -99.200 -91.000 TRP 165 1.040 26.669 21.957 14.288 -99.200 -91.000 TRP6 165 1.020 26.304 21.877 16.615 -99.200 -91.000 PHE 197 1.000 13.576 8.586 15.595 -99.200 -91.000 PHE 205 1.000 23.825 7.548 7.512 -99.200 -91.000 HIS 207 0.900 24.368 16.080 10.883 -99.200 -91.000 PHE 212 1.000 7.709 20.281 7.585 -99.200 -91.000 PHE 226 1.000 9.120 15.047 -2.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dknB1 SER 2 HA 0.05 -0.05 0.22 -0.75 4.49 3.95 2dknB1 SER 2 HB2 -0.34 -0.07 -0.11 -0.04 3.95 3.38 2dknB1 SER 2 HB3 -0.09 0.02 -0.10 -0.04 3.93 3.72 2dknB1 VAL 3 H 0.01 0.12 0.14 -0.55 8.24 7.96 2dknB1 VAL 3 HA 0.02 0.27 0.96 -0.75 4.13 4.63 2dknB1 VAL 3 HB 0.01 -0.06 0.26 -0.04 2.12 2.28 2dknB1 VAL 3 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2dknB1 VAL 3 HG23 0.02 0.02 -0.01 -0.04 0.95 0.93 2dknB1 ILE 4 H 0.00 0.81 0.33 -0.55 8.25 8.84 2dknB1 ILE 4 HA -0.03 0.25 1.03 -0.75 4.18 4.67 2dknB1 ILE 4 HB -0.03 -0.02 -0.02 -0.04 1.89 1.78 2dknB1 ILE 4 HG12 -0.11 0.06 -0.27 -0.04 1.49 1.13 2dknB1 ILE 4 HG13 -0.11 -0.09 -0.71 -0.04 1.21 0.27 2dknB1 ILE 4 HG23 -0.04 -0.04 -0.36 -0.04 0.93 0.45 2dknB1 ILE 4 HD13 -0.28 0.01 -0.19 -0.04 0.88 0.37 2dknB1 ALA 5 H -0.01 0.65 0.34 -0.55 8.40 8.84 2dknB1 ALA 5 HA 0.00 0.19 0.95 -0.75 4.34 4.72 2dknB1 ALA 5 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 2dknB1 ILE 6 H -0.00 0.65 0.36 -0.55 8.25 8.70 2dknB1 ILE 6 HA -0.01 0.25 1.09 -0.75 4.18 4.76 2dknB1 ILE 6 HB -0.00 -0.10 0.10 -0.04 1.89 1.85 2dknB1 ILE 6 HG12 -0.01 0.04 -0.23 -0.04 1.49 1.25 2dknB1 ILE 6 HG13 -0.01 0.05 -0.50 -0.04 1.21 0.71 2dknB1 ILE 6 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 2dknB1 ILE 6 HD13 0.00 -0.00 -0.19 -0.04 0.88 0.65 2dknB1 THR 7 H -0.01 0.62 0.41 -0.55 8.28 8.75 2dknB1 THR 7 HA -0.00 0.28 1.09 -0.75 4.39 5.00 2dknB1 THR 7 HB -0.00 -0.04 0.18 -0.04 4.32 4.42 2dknB1 THR 7 HG23 -0.01 0.06 0.03 -0.04 1.22 1.27 2dknB1 GLY 8 H 0.00 0.35 0.39 -0.55 8.43 8.63 2dknB1 GLY 8 HA2 0.01 -0.06 0.41 -0.51 4.01 3.86 2dknB1 GLY 8 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 2dknB1 SER 9 H 0.00 0.36 -0.04 -0.55 8.46 8.23 2dknB1 SER 9 HA 0.00 0.08 -0.10 -0.75 4.49 3.72 2dknB1 SER 9 HB2 0.01 0.06 0.02 -0.04 3.95 3.99 2dknB1 SER 9 HB3 0.00 0.18 0.06 -0.04 3.93 4.13 2dknB1 ALA 10 H 0.01 -0.07 -0.49 -0.55 8.40 7.31 2dknB1 ALA 10 HA 0.01 0.26 0.50 -0.75 4.34 4.35 2dknB1 ALA 10 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 2dknB1 SER 11 H 0.01 0.33 -0.17 -0.55 8.46 8.08 2dknB1 SER 11 HA 0.01 0.20 0.65 -0.75 4.49 4.59 2dknB1 SER 11 HB2 0.01 -0.04 0.11 -0.04 3.95 3.98 2dknB1 SER 11 HB3 0.01 0.10 -0.20 -0.04 3.93 3.80 2dknB1 GLY 12 H 0.01 0.18 0.13 -0.55 8.43 8.20 2dknB1 GLY 12 HA2 0.01 0.08 0.36 -0.51 4.01 3.94 2dknB1 GLY 12 HA3 0.01 0.04 0.38 -0.51 4.01 3.92 2dknB1 ILE 13 H 0.01 0.20 0.23 -0.55 8.25 8.13 2dknB1 ILE 13 HA 0.01 0.01 0.39 -0.75 4.18 3.84 2dknB1 ILE 13 HB 0.00 0.07 0.17 -0.04 1.89 2.10 2dknB1 ILE 13 HG12 0.01 -0.02 0.10 -0.04 1.49 1.54 2dknB1 ILE 13 HG13 0.01 -0.10 0.12 -0.04 1.21 1.20 2dknB1 ILE 13 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 2dknB1 ILE 13 HD13 0.01 0.04 0.04 -0.04 0.88 0.93 2dknB1 GLY 14 H 0.01 0.19 0.02 -0.55 8.43 8.10 2dknB1 GLY 14 HA2 0.00 0.03 0.27 -0.51 4.01 3.79 2dknB1 GLY 14 HA3 0.00 0.30 0.11 -0.51 4.01 3.91 2dknB1 ALA 15 H 0.01 0.40 -0.50 -0.55 8.40 7.75 2dknB1 ALA 15 HA 0.01 0.27 0.44 -0.75 4.34 4.30 2dknB1 ALA 15 HB3 0.01 -0.02 -0.31 -0.04 1.41 1.05 2dknB1 ALA 16 H 0.01 0.49 -0.23 -0.55 8.40 8.12 2dknB1 ALA 16 HA 0.01 0.03 0.40 -0.75 4.34 4.03 2dknB1 ALA 16 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.30 2dknB1 LEU 17 H 0.01 0.61 -0.19 -0.55 8.37 8.25 2dknB1 LEU 17 HA 0.02 0.00 0.40 -0.75 4.35 4.01 2dknB1 LEU 17 HB2 0.00 0.10 0.09 -0.04 1.64 1.80 2dknB1 LEU 17 HB3 0.01 0.11 -0.05 -0.04 1.64 1.67 2dknB1 LEU 17 HG 0.00 -0.06 -0.03 -0.04 1.64 1.51 2dknB1 LEU 17 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.73 2dknB1 LEU 17 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 2dknB1 LYS 18 H 0.01 0.58 -0.17 -0.55 8.42 8.28 2dknB1 LYS 18 HA 0.02 0.02 0.34 -0.75 4.32 3.95 2dknB1 LYS 18 HB2 0.01 0.03 0.13 -0.04 1.87 1.99 2dknB1 LYS 18 HB3 0.01 0.12 0.19 -0.04 1.79 2.07 2dknB1 LYS 18 HG2 0.01 -0.00 -0.21 -0.04 1.46 1.22 2dknB1 LYS 18 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 2dknB1 LYS 18 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 2dknB1 LYS 18 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 2dknB1 LYS 18 HE2 0.01 0.08 0.09 -0.04 2.99 3.13 2dknB1 LYS 18 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2dknB1 GLU 19 H 0.01 0.53 -0.20 -0.55 8.60 8.39 2dknB1 GLU 19 HA 0.01 0.03 0.40 -0.75 4.29 3.98 2dknB1 GLU 19 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2dknB1 GLU 19 HB3 0.01 0.06 0.12 -0.04 1.99 2.14 2dknB1 GLU 19 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 2dknB1 GLU 19 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2dknB1 LEU 20 H 0.02 0.56 -0.14 -0.55 8.37 8.26 2dknB1 LEU 20 HA 0.02 -0.02 0.36 -0.75 4.35 3.96 2dknB1 LEU 20 HB2 0.02 -0.00 0.09 -0.04 1.64 1.71 2dknB1 LEU 20 HB3 0.03 0.08 0.12 -0.04 1.64 1.83 2dknB1 LEU 20 HG 0.05 0.05 -0.20 -0.04 1.64 1.49 2dknB1 LEU 20 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2dknB1 LEU 20 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.69 2dknB1 LEU 21 H 0.04 0.67 -0.17 -0.55 8.37 8.37 2dknB1 LEU 21 HA 0.13 0.03 0.26 -0.75 4.35 4.03 2dknB1 LEU 21 HB2 0.05 0.07 0.01 -0.04 1.64 1.73 2dknB1 LEU 21 HB3 0.13 0.00 -0.14 -0.04 1.64 1.59 2dknB1 LEU 21 HG 0.04 0.04 -0.02 -0.04 1.64 1.65 2dknB1 LEU 21 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2dknB1 LEU 21 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 2dknB1 ALA 22 H 0.04 0.53 -0.17 -0.55 8.40 8.25 2dknB1 ALA 22 HA 0.03 0.24 0.49 -0.75 4.34 4.35 2dknB1 ALA 22 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 2dknB1 ARG 23 H 0.02 0.61 -0.12 -0.55 8.46 8.42 2dknB1 ARG 23 HA -0.00 -0.00 0.39 -0.75 4.34 3.97 2dknB1 ARG 23 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 2dknB1 ARG 23 HB3 0.00 -0.07 0.04 -0.04 1.80 1.73 2dknB1 ARG 23 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 2dknB1 ARG 23 HG3 0.01 0.13 0.07 -0.04 1.67 1.83 2dknB1 ARG 23 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 2dknB1 ARG 23 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2dknB1 ALA 24 H 0.01 0.30 -0.49 -0.55 8.40 7.67 2dknB1 ALA 24 HA -0.04 0.03 0.52 -0.75 4.34 4.10 2dknB1 ALA 24 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 2dknB1 GLY 25 H -0.05 0.42 -0.39 -0.55 8.43 7.86 2dknB1 GLY 25 HA2 -0.06 -0.03 0.29 -0.51 4.01 3.70 2dknB1 GLY 25 HA3 -0.15 0.07 0.68 -0.51 4.01 4.11 2dknB1 HIS 26 H -0.07 0.37 -0.02 -0.55 8.41 8.14 2dknB1 HIS 26 HA 0.00 0.25 0.70 -0.75 4.63 4.83 2dknB1 HIS 26 HB2 0.01 -0.13 -0.10 -0.04 3.26 3.00 2dknB1 HIS 26 HB3 0.00 0.12 0.05 -0.04 3.20 3.33 2dknB1 HIS 26 HD2 0.01 -0.11 -0.05 -0.04 6.97 6.77 2dknB1 HIS 26 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2dknB1 THR 27 H 0.13 0.90 0.36 -0.55 8.28 9.12 2dknB1 THR 27 HA 0.04 0.09 0.89 -0.75 4.39 4.66 2dknB1 THR 27 HB 0.04 0.02 0.16 -0.04 4.32 4.51 2dknB1 THR 27 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 2dknB1 VAL 28 H 0.03 0.19 0.15 -0.55 8.24 8.05 2dknB1 VAL 28 HA 0.02 0.37 0.96 -0.75 4.13 4.72 2dknB1 VAL 28 HB 0.02 -0.04 0.09 -0.04 2.12 2.15 2dknB1 VAL 28 HG13 0.01 -0.04 -0.23 -0.04 0.97 0.67 2dknB1 VAL 28 HG23 0.04 0.04 -0.23 -0.04 0.95 0.76 2dknB1 ILE 29 H 0.01 0.68 0.23 -0.55 8.25 8.62 2dknB1 ILE 29 HA 0.01 0.12 0.87 -0.75 4.18 4.42 2dknB1 ILE 29 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 2dknB1 ILE 29 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 2dknB1 ILE 29 HG13 0.01 -0.01 -0.30 -0.04 1.21 0.86 2dknB1 ILE 29 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2dknB1 ILE 29 HD13 0.01 0.02 -0.14 -0.04 0.88 0.72 2dknB1 GLY 30 H 0.01 0.16 0.11 -0.55 8.43 8.17 2dknB1 GLY 30 HA2 0.01 0.21 0.81 -0.51 4.01 4.52 2dknB1 GLY 30 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2dknB1 ILE 31 H 0.00 0.69 0.42 -0.55 8.25 8.82 2dknB1 ILE 31 HA 0.01 0.39 0.98 -0.75 4.18 4.80 2dknB1 ILE 31 HB 0.00 -0.09 0.15 -0.04 1.89 1.91 2dknB1 ILE 31 HG12 0.01 0.05 -0.12 -0.04 1.49 1.38 2dknB1 ILE 31 HG13 0.01 -0.04 -0.64 -0.04 1.21 0.49 2dknB1 ILE 31 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2dknB1 ILE 31 HD13 0.00 0.00 -0.19 -0.04 0.88 0.65 2dknB1 ASP 32 H 0.01 0.71 0.31 -0.55 8.40 8.88 2dknB1 ASP 32 HA 0.01 -0.03 0.54 -0.75 4.63 4.39 2dknB1 ASP 32 HB2 0.01 -0.05 -0.29 -0.04 2.71 2.34 2dknB1 ASP 32 HB3 0.01 0.33 -0.02 -0.04 2.70 2.98 2dknB1 ARG 33 H 0.01 0.07 0.20 -0.55 8.46 8.18 2dknB1 ARG 33 HA 0.01 0.20 0.55 -0.75 4.34 4.35 2dknB1 ARG 33 HB2 0.01 -0.05 0.17 -0.04 1.90 2.00 2dknB1 ARG 33 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 2dknB1 ARG 33 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 2dknB1 ARG 33 HG3 0.01 0.05 -0.05 -0.04 1.67 1.63 2dknB1 ARG 33 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 2dknB1 ARG 33 HD3 0.02 -0.07 0.06 -0.04 3.22 3.18 2dknB1 GLY 34 H 0.01 0.11 -0.07 -0.55 8.43 7.93 2dknB1 GLY 34 HA2 0.01 0.19 0.48 -0.51 4.01 4.17 2dknB1 GLY 34 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 2dknB1 GLN 35 H 0.01 0.16 0.06 -0.55 8.47 8.16 2dknB1 GLN 35 HA 0.01 0.07 0.29 -0.75 4.36 3.96 2dknB1 GLN 35 HB2 0.01 0.03 -0.12 -0.04 2.15 2.03 2dknB1 GLN 35 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 2dknB1 GLN 35 HG2 0.01 -0.11 -0.07 -0.04 2.40 2.19 2dknB1 GLN 35 HG3 0.01 0.04 -0.03 -0.04 2.39 2.36 2dknB1 GLN 35 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 2dknB1 GLN 35 HE22 0.01 -0.06 0.04 -0.04 7.69 7.63 2dknB1 ALA 36 H 0.01 0.22 -0.20 -0.55 8.40 7.87 2dknB1 ALA 36 HA 0.01 0.17 0.62 -0.75 4.34 4.38 2dknB1 ALA 36 HB3 0.01 0.03 -0.43 -0.04 1.41 0.97 2dknB1 ASP 37 H 0.01 0.10 0.12 -0.55 8.40 8.08 2dknB1 ASP 37 HA 0.01 0.06 0.46 -0.75 4.63 4.40 2dknB1 ASP 37 HB2 0.01 0.13 0.23 -0.04 2.71 3.04 2dknB1 ASP 37 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 2dknB1 ILE 38 H 0.01 0.44 -0.07 -0.55 8.25 8.07 2dknB1 ILE 38 HA 0.01 0.16 0.80 -0.75 4.18 4.40 2dknB1 ILE 38 HB 0.01 -0.01 0.11 -0.04 1.89 1.95 2dknB1 ILE 38 HG12 0.01 0.05 -0.12 -0.04 1.49 1.38 2dknB1 ILE 38 HG13 0.01 -0.05 -0.42 -0.04 1.21 0.70 2dknB1 ILE 38 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.69 2dknB1 ILE 38 HD13 0.01 0.02 -0.26 -0.04 0.88 0.61 2dknB1 GLU 39 H 0.01 0.23 0.05 -0.55 8.60 8.34 2dknB1 GLU 39 HA 0.01 0.33 0.83 -0.75 4.29 4.71 2dknB1 GLU 39 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 2dknB1 GLU 39 HB3 0.01 0.13 -0.04 -0.04 1.99 2.04 2dknB1 GLU 39 HG2 0.01 -0.07 -0.44 -0.04 2.34 1.79 2dknB1 GLU 39 HG3 0.01 0.14 -0.41 -0.04 2.34 2.03 2dknB1 ALA 40 H 0.01 0.60 0.24 -0.55 8.40 8.70 2dknB1 ALA 40 HA 0.01 0.12 0.71 -0.75 4.34 4.43 2dknB1 ALA 40 HB3 0.01 0.04 -0.23 -0.04 1.41 1.19 2dknB1 ASP 41 H 0.01 0.20 0.11 -0.55 8.40 8.18 2dknB1 ASP 41 HA 0.02 0.14 0.83 -0.75 4.63 4.87 2dknB1 ASP 41 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 2dknB1 ASP 41 HB3 0.01 -0.02 0.20 -0.04 2.70 2.85 2dknB1 LEU 42 H 0.02 0.23 0.03 -0.55 8.37 8.10 2dknB1 LEU 42 HA 0.03 0.13 0.29 -0.75 4.35 4.05 2dknB1 LEU 42 HB2 0.02 -0.03 -0.00 -0.04 1.64 1.59 2dknB1 LEU 42 HB3 0.03 0.09 0.14 -0.04 1.64 1.85 2dknB1 LEU 42 HG 0.02 -0.01 -0.17 -0.04 1.64 1.43 2dknB1 LEU 42 HD13 0.01 0.03 -0.04 -0.04 0.93 0.90 2dknB1 LEU 42 HD23 0.02 0.01 -0.28 -0.04 0.89 0.60 2dknB1 SER 43 H 0.03 0.02 -0.54 -0.55 8.46 7.42 2dknB1 SER 43 HA 0.06 0.18 0.35 -0.75 4.49 4.33 2dknB1 SER 43 HB2 0.04 0.00 0.04 -0.04 3.95 3.99 2dknB1 SER 43 HB3 0.04 -0.02 -0.05 -0.04 3.93 3.86 2dknB1 THR 44 H 0.03 0.24 -0.22 -0.55 8.28 7.77 2dknB1 THR 44 HA 0.01 0.31 0.92 -0.75 4.39 4.88 2dknB1 THR 44 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 2dknB1 THR 44 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 2dknB1 PRO 45 HA 0.02 0.14 0.49 -0.51 4.44 4.58 2dknB1 PRO 45 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 2dknB1 PRO 45 HB3 -0.00 0.10 0.09 -0.04 2.02 2.17 2dknB1 PRO 45 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 2dknB1 PRO 45 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 2dknB1 PRO 45 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 2dknB1 PRO 45 HD3 -0.01 0.21 0.18 -0.04 3.65 3.98 2dknB1 GLY 46 H 0.00 0.11 -0.23 -0.55 8.43 7.77 2dknB1 GLY 46 HA2 0.01 0.15 0.44 -0.51 4.01 4.09 2dknB1 GLY 46 HA3 0.01 0.09 0.25 -0.51 4.01 3.85 2dknB1 GLY 47 H 0.01 0.06 -0.18 -0.55 8.43 7.77 2dknB1 GLY 47 HA2 0.01 0.05 0.52 -0.51 4.01 4.08 2dknB1 GLY 47 HA3 0.01 0.43 0.39 -0.51 4.01 4.33 2dknB1 ARG 48 H 0.02 0.44 -0.19 -0.55 8.46 8.18 2dknB1 ARG 48 HA 0.02 0.03 0.34 -0.75 4.34 3.98 2dknB1 ARG 48 HB2 0.03 0.07 0.09 -0.04 1.90 2.05 2dknB1 ARG 48 HB3 0.03 0.01 -0.07 -0.04 1.80 1.73 2dknB1 ARG 48 HG2 0.04 0.00 0.02 -0.04 1.67 1.69 2dknB1 ARG 48 HG3 0.04 0.02 -0.01 -0.04 1.67 1.68 2dknB1 ARG 48 HD2 0.05 -0.11 -0.17 -0.04 3.22 2.95 2dknB1 ARG 48 HD3 0.08 0.06 -0.10 -0.04 3.22 3.22 2dknB1 GLU 49 H 0.02 0.51 -0.17 -0.55 8.60 8.42 2dknB1 GLU 49 HA 0.01 0.06 0.36 -0.75 4.29 3.97 2dknB1 GLU 49 HB2 0.01 0.23 0.25 -0.04 2.09 2.53 2dknB1 GLU 49 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 2dknB1 GLU 49 HG2 0.01 0.00 0.03 -0.04 2.34 2.33 2dknB1 GLU 49 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2dknB1 THR 50 H 0.01 0.48 -0.26 -0.55 8.28 7.96 2dknB1 THR 50 HA 0.01 0.03 0.40 -0.75 4.39 4.08 2dknB1 THR 50 HB 0.01 0.05 0.16 -0.04 4.32 4.50 2dknB1 THR 50 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 2dknB1 ALA 51 H 0.01 0.43 -0.34 -0.55 8.40 7.96 2dknB1 ALA 51 HA 0.01 0.02 0.28 -0.75 4.34 3.89 2dknB1 ALA 51 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2dknB1 VAL 52 H 0.01 0.62 -0.12 -0.55 8.24 8.20 2dknB1 VAL 52 HA 0.01 0.02 0.35 -0.75 4.13 3.75 2dknB1 VAL 52 HB 0.01 0.06 0.13 -0.04 2.12 2.29 2dknB1 VAL 52 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 2dknB1 VAL 52 HG23 0.02 0.03 -0.04 -0.04 0.95 0.92 2dknB1 ALA 53 H 0.01 0.58 -0.14 -0.55 8.40 8.30 2dknB1 ALA 53 HA 0.01 0.03 0.39 -0.75 4.34 4.01 2dknB1 ALA 53 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 2dknB1 ALA 54 H 0.01 0.48 -0.27 -0.55 8.40 8.08 2dknB1 ALA 54 HA 0.01 0.01 0.39 -0.75 4.34 4.00 2dknB1 ALA 54 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2dknB1 VAL 55 H 0.01 0.58 -0.15 -0.55 8.24 8.13 2dknB1 VAL 55 HA 0.01 0.01 0.46 -0.75 4.13 3.86 2dknB1 VAL 55 HB 0.01 0.12 0.12 -0.04 2.12 2.33 2dknB1 VAL 55 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2dknB1 VAL 55 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 2dknB1 LEU 56 H 0.01 0.61 -0.11 -0.55 8.37 8.33 2dknB1 LEU 56 HA 0.00 -0.04 0.31 -0.75 4.35 3.87 2dknB1 LEU 56 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 2dknB1 LEU 56 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.56 2dknB1 LEU 56 HG 0.01 0.14 0.05 -0.04 1.64 1.80 2dknB1 LEU 56 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2dknB1 LEU 56 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 2dknB1 ASP 57 H 0.00 0.56 -0.22 -0.55 8.40 8.20 2dknB1 ASP 57 HA 0.00 0.01 0.44 -0.75 4.63 4.32 2dknB1 ASP 57 HB2 0.00 -0.00 0.11 -0.04 2.71 2.78 2dknB1 ASP 57 HB3 0.00 0.10 0.17 -0.04 2.70 2.94 2dknB1 ARG 58 H 0.00 0.53 -0.12 -0.55 8.46 8.31 2dknB1 ARG 58 HA 0.00 -0.00 0.41 -0.75 4.34 4.00 2dknB1 ARG 58 HB2 0.01 0.09 0.19 -0.04 1.90 2.14 2dknB1 ARG 58 HB3 0.01 -0.06 0.01 -0.04 1.80 1.72 2dknB1 ARG 58 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 2dknB1 ARG 58 HG3 0.01 0.16 0.09 -0.04 1.67 1.88 2dknB1 ARG 58 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 2dknB1 ARG 58 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 2dknB1 CYS 59 H 0.00 0.43 -0.23 -0.55 8.50 8.16 2dknB1 CYS 59 HA 0.01 0.18 0.82 -0.75 4.58 4.84 2dknB1 CYS 59 HB2 0.01 0.22 0.18 -0.04 2.97 3.34 2dknB1 CYS 59 HB3 0.01 -0.10 -0.04 -0.04 2.97 2.79 2dknB1 GLY 60 H 0.00 0.34 -0.31 -0.55 8.43 7.91 2dknB1 GLY 60 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2dknB1 GLY 60 HA3 0.00 0.02 0.38 -0.51 4.01 3.91 2dknB1 GLY 61 H 0.00 0.28 -0.12 -0.55 8.43 8.04 2dknB1 GLY 61 HA2 -0.00 -0.10 0.26 -0.51 4.01 3.66 2dknB1 GLY 61 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 2dknB1 VAL 62 H 0.00 0.36 -0.50 -0.55 8.24 7.55 2dknB1 VAL 62 HA -0.00 0.23 0.87 -0.75 4.13 4.48 2dknB1 VAL 62 HB 0.00 0.04 0.03 -0.04 2.12 2.15 2dknB1 VAL 62 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.63 2dknB1 VAL 62 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.72 2dknB1 LEU 63 H 0.00 0.67 0.03 -0.55 8.37 8.53 2dknB1 LEU 63 HA 0.00 0.13 0.91 -0.75 4.35 4.64 2dknB1 LEU 63 HB2 0.01 -0.09 -0.39 -0.04 1.64 1.13 2dknB1 LEU 63 HB3 0.02 0.02 -0.28 -0.04 1.64 1.36 2dknB1 LEU 63 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 2dknB1 LEU 63 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 2dknB1 LEU 63 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2dknB1 ASP 64 H -0.00 0.42 0.37 -0.55 8.40 8.63 2dknB1 ASP 64 HA -0.00 0.16 0.89 -0.75 4.63 4.92 2dknB1 ASP 64 HB2 -0.03 -0.00 0.11 -0.04 2.71 2.75 2dknB1 ASP 64 HB3 -0.03 0.20 0.13 -0.04 2.70 2.97 2dknB1 GLY 65 H -0.01 0.23 0.32 -0.55 8.43 8.42 2dknB1 GLY 65 HA2 -0.02 0.46 0.84 -0.51 4.01 4.78 2dknB1 GLY 65 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.78 2dknB1 LEU 66 H -0.02 0.53 0.39 -0.55 8.37 8.71 2dknB1 LEU 66 HA -0.01 0.20 0.88 -0.75 4.35 4.67 2dknB1 LEU 66 HB2 0.03 0.05 -0.10 -0.04 1.64 1.57 2dknB1 LEU 66 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 2dknB1 LEU 66 HG -0.03 -0.07 -0.36 -0.04 1.64 1.14 2dknB1 LEU 66 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 2dknB1 LEU 66 HD23 0.05 -0.01 -0.24 -0.04 0.89 0.65 2dknB1 VAL 67 H -0.03 0.70 0.37 -0.55 8.24 8.74 2dknB1 VAL 67 HA -0.06 0.34 1.10 -0.75 4.13 4.76 2dknB1 VAL 67 HB -0.03 -0.08 0.14 -0.04 2.12 2.11 2dknB1 VAL 67 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.67 2dknB1 VAL 67 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.69 2dknB1 CYS 68 H -0.08 0.65 0.32 -0.55 8.50 8.84 2dknB1 CYS 68 HA -0.04 -0.04 1.00 -0.75 4.58 4.75 2dknB1 CYS 68 HB2 -0.10 0.02 0.28 -0.04 2.97 3.12 2dknB1 CYS 68 HB3 -0.07 0.02 0.09 -0.04 2.97 2.97 2dknB1 CYS 69 H -0.02 0.14 0.20 -0.55 8.50 8.27 2dknB1 CYS 69 HA -0.03 0.19 0.91 -0.75 4.58 4.90 2dknB1 CYS 69 HB2 -0.01 0.50 0.16 -0.04 2.97 3.58 2dknB1 CYS 69 HB3 -0.00 -0.17 0.09 -0.04 2.97 2.85 2dknB1 ALA 70 H -0.01 -0.07 -0.08 -0.55 8.40 7.69 2dknB1 ALA 70 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 2dknB1 ALA 70 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 2dknB1 GLY 71 H 0.03 0.22 0.26 -0.55 8.43 8.39 2dknB1 GLY 71 HA2 0.04 0.03 0.32 -0.51 4.01 3.89 2dknB1 GLY 71 HA3 0.06 0.17 0.29 -0.51 4.01 4.03 2dknB1 VAL 72 H 0.10 0.17 0.01 -0.55 8.24 7.97 2dknB1 VAL 72 HA 0.06 0.26 0.67 -0.75 4.13 4.36 2dknB1 VAL 72 HB 0.05 0.05 0.11 -0.04 2.12 2.30 2dknB1 VAL 72 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 2dknB1 VAL 72 HG23 0.09 -0.00 -0.09 -0.04 0.95 0.91 2dknB1 ASN 78 HA 0.02 0.03 0.22 -0.75 4.76 4.28 2dknB1 ASN 78 HB2 0.02 -0.04 0.10 -0.04 2.88 2.92 2dknB1 ASN 78 HB3 0.02 0.12 0.08 -0.04 2.79 2.97 2dknB1 ASN 78 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 2dknB1 ASN 78 HD22 0.02 0.10 0.05 -0.04 7.74 7.87 2dknB1 SER 79 H 0.02 0.21 0.08 -0.55 8.46 8.22 2dknB1 SER 79 HA 0.03 0.09 0.39 -0.75 4.49 4.26 2dknB1 SER 79 HB2 0.01 0.08 -0.16 -0.04 3.95 3.83 2dknB1 SER 79 HB3 0.01 0.00 -0.10 -0.04 3.93 3.80 2dknB1 GLY 80 H 0.02 0.13 -0.09 -0.55 8.43 7.95 2dknB1 GLY 80 HA2 0.04 0.08 0.43 -0.51 4.01 4.05 2dknB1 GLY 80 HA3 0.02 0.11 0.28 -0.51 4.01 3.91 2dknB1 LEU 81 H 0.04 0.18 -0.33 -0.55 8.37 7.71 2dknB1 LEU 81 HA 0.05 0.05 0.34 -0.75 4.35 4.04 2dknB1 LEU 81 HB2 0.03 0.01 0.02 -0.04 1.64 1.66 2dknB1 LEU 81 HB3 0.04 0.25 -0.04 -0.04 1.64 1.85 2dknB1 LEU 81 HG 0.05 -0.05 -0.36 -0.04 1.64 1.24 2dknB1 LEU 81 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 2dknB1 LEU 81 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 2dknB1 VAL 82 H 0.06 0.32 -0.32 -0.55 8.24 7.75 2dknB1 VAL 82 HA 0.09 -0.02 0.35 -0.75 4.13 3.80 2dknB1 VAL 82 HB 0.07 0.14 0.15 -0.04 2.12 2.44 2dknB1 VAL 82 HG13 0.13 0.01 -0.28 -0.04 0.97 0.80 2dknB1 VAL 82 HG23 0.10 0.05 0.34 -0.04 0.95 1.40 2dknB1 VAL 83 H 0.08 0.44 -0.18 -0.55 8.24 8.02 2dknB1 VAL 83 HA 0.10 0.06 0.41 -0.75 4.13 3.95 2dknB1 VAL 83 HB 0.11 0.10 0.11 -0.04 2.12 2.39 2dknB1 VAL 83 HG13 0.25 -0.02 -0.21 -0.04 0.97 0.95 2dknB1 VAL 83 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 2dknB1 ALA 84 H 0.12 0.53 -0.12 -0.55 8.40 8.37 2dknB1 ALA 84 HA 0.27 -0.02 0.34 -0.75 4.34 4.17 2dknB1 ALA 84 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 2dknB1 VAL 85 H 0.09 0.61 -0.14 -0.55 8.24 8.25 2dknB1 VAL 85 HA 0.07 0.15 0.46 -0.75 4.13 4.05 2dknB1 VAL 85 HB 0.06 0.02 0.03 -0.04 2.12 2.19 2dknB1 VAL 85 HG13 0.04 0.01 -0.35 -0.04 0.97 0.62 2dknB1 VAL 85 HG23 0.05 0.00 -0.14 -0.04 0.95 0.82 2dknB1 ASN 86 H 0.07 0.57 -0.01 -0.55 8.53 8.61 2dknB1 ASN 86 HA -0.01 0.14 0.19 -0.75 4.76 4.33 2dknB1 ASN 86 HB2 0.01 0.15 0.09 -0.04 2.88 3.09 2dknB1 ASN 86 HB3 -0.08 0.01 -0.03 -0.04 2.79 2.65 2dknB1 ASN 86 HD21 0.25 0.25 0.06 -0.04 7.03 7.55 2dknB1 ASN 86 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 2dknB1 TYR 87 H 0.10 0.29 -0.24 -0.55 8.29 7.89 2dknB1 TYR 87 HA -0.18 0.26 1.02 -0.75 4.56 4.90 2dknB1 TYR 87 HB2 -0.18 -0.04 0.06 -0.04 3.06 2.86 2dknB1 TYR 87 HB3 -0.35 0.04 0.16 -0.04 2.98 2.80 2dknB1 TYR 87 HD2 -1.21 0.01 -0.12 -0.04 7.15 5.79 2dknB1 TYR 87 HE2 -0.37 0.09 -0.30 -0.04 6.85 6.23 2dknB1 PHE 88 H 0.23 0.38 0.10 -0.55 8.34 8.50 2dknB1 PHE 88 HA 0.01 0.03 0.36 -0.75 4.62 4.26 2dknB1 PHE 88 HB2 0.08 0.12 0.15 -0.04 3.15 3.46 2dknB1 PHE 88 HB3 0.06 -0.03 0.05 -0.04 3.06 3.10 2dknB1 PHE 88 HD2 0.13 0.05 -0.07 -0.04 7.28 7.36 2dknB1 PHE 88 HE2 0.07 0.02 -0.12 -0.04 7.38 7.31 2dknB1 PHE 88 HZ -0.02 0.03 -0.38 -0.04 7.32 6.91 2dknB1 GLY 89 H 0.10 0.36 -0.09 -0.55 8.43 8.25 2dknB1 GLY 89 HA2 0.05 -0.00 0.57 -0.51 4.01 4.12 2dknB1 GLY 89 HA3 0.03 0.06 0.35 -0.51 4.01 3.95 2dknB1 VAL 90 H -0.11 0.25 -0.58 -0.55 8.24 7.26 2dknB1 VAL 90 HA -0.08 0.06 0.71 -0.75 4.13 4.06 2dknB1 VAL 90 HB -0.28 0.20 0.09 -0.04 2.12 2.09 2dknB1 VAL 90 HG13 -0.19 -0.02 -0.13 -0.04 0.97 0.59 2dknB1 VAL 90 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.75 2dknB1 SER 91 H -0.28 0.57 0.09 -0.55 8.46 8.30 2dknB1 SER 91 HA -0.14 0.06 0.28 -0.75 4.49 3.94 2dknB1 SER 91 HB2 -0.11 0.01 0.03 -0.04 3.95 3.85 2dknB1 SER 91 HB3 -0.57 0.06 0.06 -0.04 3.93 3.44 2dknB1 ALA 92 H 0.02 0.53 -0.23 -0.55 8.40 8.17 2dknB1 ALA 92 HA 0.06 0.05 0.33 -0.75 4.34 4.03 2dknB1 ALA 92 HB3 0.07 -0.00 0.03 -0.04 1.41 1.47 2dknB1 LEU 93 H 0.01 0.23 -0.47 -0.55 8.37 7.59 2dknB1 LEU 93 HA 0.03 0.04 0.44 -0.75 4.35 4.10 2dknB1 LEU 93 HB2 -0.01 0.19 0.14 -0.04 1.64 1.92 2dknB1 LEU 93 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 2dknB1 LEU 93 HG 0.00 -0.03 0.02 -0.04 1.64 1.59 2dknB1 LEU 93 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.79 2dknB1 LEU 93 HD23 0.02 0.03 -0.07 -0.04 0.89 0.82 2dknB1 LEU 94 H 0.01 0.62 -0.08 -0.55 8.37 8.38 2dknB1 LEU 94 HA 0.18 0.04 0.33 -0.75 4.35 4.15 2dknB1 LEU 94 HB2 0.06 0.03 0.09 -0.04 1.64 1.77 2dknB1 LEU 94 HB3 0.30 0.02 -0.10 -0.04 1.64 1.81 2dknB1 LEU 94 HG -0.09 0.02 -0.03 -0.04 1.64 1.50 2dknB1 LEU 94 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.50 2dknB1 LEU 94 HD23 -0.34 -0.00 -0.12 -0.04 0.89 0.39 2dknB1 ASP 95 H 0.11 0.66 -0.13 -0.55 8.40 8.49 2dknB1 ASP 95 HA 0.10 0.05 0.39 -0.75 4.63 4.42 2dknB1 ASP 95 HB2 0.06 0.02 0.11 -0.04 2.71 2.86 2dknB1 ASP 95 HB3 0.05 -0.05 0.01 -0.04 2.70 2.67 2dknB1 GLY 96 H 0.05 0.59 -0.23 -0.55 8.43 8.30 2dknB1 GLY 96 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 2dknB1 GLY 96 HA3 0.03 0.02 0.31 -0.51 4.01 3.85 2dknB1 LEU 97 H 0.07 0.49 -0.33 -0.55 8.37 8.05 2dknB1 LEU 97 HA 0.02 0.10 0.79 -0.75 4.35 4.51 2dknB1 LEU 97 HB2 0.08 0.30 0.06 -0.04 1.64 2.03 2dknB1 LEU 97 HB3 0.07 -0.04 0.00 -0.04 1.64 1.63 2dknB1 LEU 97 HG 0.03 -0.02 -0.07 -0.04 1.64 1.54 2dknB1 LEU 97 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 2dknB1 LEU 97 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 2dknB1 ALA 98 H 0.00 0.33 -0.25 -0.55 8.40 7.94 2dknB1 ALA 98 HA -0.12 0.05 0.26 -0.75 4.34 3.77 2dknB1 ALA 98 HB3 -0.46 0.04 0.04 -0.04 1.41 0.99 2dknB1 GLU 99 H -0.09 0.14 -0.23 -0.55 8.60 7.88 2dknB1 GLU 99 HA -0.11 0.11 0.44 -0.75 4.29 3.99 2dknB1 GLU 99 HB2 -0.07 -0.02 0.07 -0.04 2.09 2.03 2dknB1 GLU 99 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.94 2dknB1 GLU 99 HG2 -0.04 0.09 -0.20 -0.04 2.34 2.14 2dknB1 GLU 99 HG3 -0.06 0.02 0.03 -0.04 2.34 2.29 2dknB1 ALA 100 H -0.02 0.05 -0.23 -0.55 8.40 7.65 2dknB1 ALA 100 HA -0.02 0.33 0.40 -0.75 4.34 4.30 2dknB1 ALA 100 HB3 0.00 -0.03 -0.15 -0.04 1.41 1.19 2dknB1 LEU 101 H 0.01 0.55 -0.20 -0.55 8.37 8.19 2dknB1 LEU 101 HA 0.03 0.22 0.47 -0.75 4.35 4.32 2dknB1 LEU 101 HB2 0.07 0.07 0.03 -0.04 1.64 1.78 2dknB1 LEU 101 HB3 0.12 0.02 -0.16 -0.04 1.64 1.58 2dknB1 LEU 101 HG 0.08 -0.03 -0.14 -0.04 1.64 1.51 2dknB1 LEU 101 HD13 0.31 -0.03 -0.24 -0.04 0.93 0.93 2dknB1 LEU 101 HD23 0.06 0.00 -0.43 -0.04 0.89 0.48 2dknB1 SER 102 H -0.06 0.38 -0.25 -0.55 8.46 7.98 2dknB1 SER 102 HA -0.04 0.14 0.30 -0.75 4.49 4.14 2dknB1 SER 102 HB2 -0.08 0.07 0.22 -0.04 3.95 4.12 2dknB1 SER 102 HB3 -0.14 -0.04 0.19 -0.04 3.93 3.90 2dknB1 ARG 103 H -0.02 0.25 -0.53 -0.55 8.46 7.61 2dknB1 ARG 103 HA -0.02 0.05 0.65 -0.75 4.34 4.26 2dknB1 ARG 103 HB2 -0.01 0.15 0.23 -0.04 1.90 2.23 2dknB1 ARG 103 HB3 -0.01 -0.12 0.15 -0.04 1.80 1.78 2dknB1 ARG 103 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.56 2dknB1 ARG 103 HG3 -0.03 0.15 0.04 -0.04 1.67 1.79 2dknB1 ARG 103 HD2 -0.01 0.23 0.08 -0.04 3.22 3.48 2dknB1 ARG 103 HD3 -0.02 -0.10 0.03 -0.04 3.22 3.09 2dknB1 GLY 104 H -0.01 0.48 -0.21 -0.55 8.43 8.15 2dknB1 GLY 104 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 2dknB1 GLY 104 HA3 0.00 0.23 0.31 -0.51 4.01 4.03 2dknB1 GLN 105 H -0.00 0.07 0.10 -0.55 8.47 8.09 2dknB1 GLN 105 HA -0.00 0.10 0.75 -0.75 4.36 4.46 2dknB1 GLN 105 HB2 0.01 -0.03 0.20 -0.04 2.15 2.28 2dknB1 GLN 105 HB3 0.01 -0.01 0.04 -0.04 2.02 2.01 2dknB1 GLN 105 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 2dknB1 GLN 105 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 2dknB1 GLN 105 HE21 0.00 -0.04 0.02 -0.04 6.97 6.92 2dknB1 GLN 105 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 2dknB1 GLN 106 H -0.00 0.11 0.19 -0.55 8.47 8.22 2dknB1 GLN 106 HA -0.01 0.05 0.38 -0.75 4.36 4.03 2dknB1 GLN 106 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 2dknB1 GLN 106 HB3 -0.01 0.01 0.18 -0.04 2.02 2.15 2dknB1 GLN 106 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 2dknB1 GLN 106 HG3 -0.00 -0.01 0.10 -0.04 2.39 2.44 2dknB1 GLN 106 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.85 2dknB1 GLN 106 HE22 0.00 -0.14 -0.29 -0.04 7.69 7.22 2dknB1 PRO 107 HA -0.01 0.37 0.40 -0.51 4.44 4.70 2dknB1 PRO 107 HB2 0.05 -0.16 -0.12 -0.04 2.28 2.01 2dknB1 PRO 107 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2dknB1 PRO 107 HG2 0.01 0.06 -0.01 -0.04 2.03 2.06 2dknB1 PRO 107 HG3 0.00 0.21 -0.01 -0.04 2.03 2.19 2dknB1 PRO 107 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 2dknB1 PRO 107 HD3 -0.00 0.11 -0.34 -0.04 3.65 3.38 2dknB1 ALA 108 H -0.00 0.42 0.40 -0.55 8.40 8.67 2dknB1 ALA 108 HA 0.01 0.13 0.76 -0.75 4.34 4.49 2dknB1 ALA 108 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 2dknB1 ALA 109 H -0.07 0.64 0.37 -0.55 8.40 8.79 2dknB1 ALA 109 HA -0.07 0.15 1.05 -0.75 4.34 4.72 2dknB1 ALA 109 HB3 -0.16 -0.03 0.01 -0.04 1.41 1.20 2dknB1 VAL 110 H -0.10 0.59 0.45 -0.55 8.24 8.63 2dknB1 VAL 110 HA -0.13 0.33 1.02 -0.75 4.13 4.60 2dknB1 VAL 110 HB -0.07 -0.09 0.04 -0.04 2.12 1.96 2dknB1 VAL 110 HG13 -0.07 -0.04 -0.27 -0.04 0.97 0.55 2dknB1 VAL 110 HG23 -0.07 0.03 -0.29 -0.04 0.95 0.57 2dknB1 ILE 111 H -0.15 0.63 0.40 -0.55 8.25 8.57 2dknB1 ILE 111 HA -0.12 0.10 1.07 -0.75 4.18 4.49 2dknB1 ILE 111 HB -0.17 -0.03 0.10 -0.04 1.89 1.75 2dknB1 ILE 111 HG12 -0.18 -0.02 -0.01 -0.04 1.49 1.23 2dknB1 ILE 111 HG13 -0.22 -0.02 -0.18 -0.04 1.21 0.75 2dknB1 ILE 111 HG23 -0.14 -0.00 -0.25 -0.04 0.93 0.49 2dknB1 ILE 111 HD13 -0.25 0.01 -0.07 -0.04 0.88 0.53 2dknB1 VAL 112 H -0.08 0.65 0.27 -0.55 8.24 8.53 2dknB1 VAL 112 HA -0.07 0.05 0.89 -0.75 4.13 4.24 2dknB1 VAL 112 HB -0.04 0.05 0.34 -0.04 2.12 2.43 2dknB1 VAL 112 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2dknB1 VAL 112 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.78 2dknB1 GLY 113 H -0.11 0.62 0.29 -0.55 8.43 8.68 2dknB1 GLY 113 HA2 -0.11 0.14 0.66 -0.51 4.01 4.18 2dknB1 GLY 113 HA3 -0.13 -0.06 0.37 -0.51 4.01 3.67 2dknB1 SER 114 H -0.11 0.29 0.17 -0.55 8.46 8.27 2dknB1 SER 114 HA -0.00 0.24 0.61 -0.75 4.49 4.58 2dknB1 SER 114 HB2 0.04 0.28 -0.15 -0.04 3.95 4.08 2dknB1 SER 114 HB3 -0.03 -0.08 -0.07 -0.04 3.93 3.70 2dknB1 ILE 115 H 0.04 0.62 0.14 -0.55 8.25 8.51 2dknB1 ILE 115 HA 0.13 0.12 0.62 -0.75 4.18 4.30 2dknB1 ILE 115 HB 0.20 0.01 0.04 -0.04 1.89 2.11 2dknB1 ILE 115 HG12 0.10 -0.12 0.09 -0.04 1.49 1.52 2dknB1 ILE 115 HG13 0.09 0.02 0.17 -0.04 1.21 1.45 2dknB1 ILE 115 HG23 0.23 0.06 -0.22 -0.04 0.93 0.96 2dknB1 ILE 115 HD13 0.09 0.02 -0.28 -0.04 0.88 0.67 2dknB1 ALA 116 H 0.12 0.11 -0.28 -0.55 8.40 7.81 2dknB1 ALA 116 HA 0.12 0.10 0.45 -0.75 4.34 4.25 2dknB1 ALA 116 HB3 0.22 0.02 -0.00 -0.04 1.41 1.60 2dknB1 ALA 117 H 0.04 0.41 -0.49 -0.55 8.40 7.82 2dknB1 ALA 117 HA 0.10 0.09 0.47 -0.75 4.34 4.24 2dknB1 ALA 117 HB3 0.02 0.01 -0.10 -0.04 1.41 1.30 2dknB1 THR 118 H 0.13 0.50 -0.50 -0.55 8.28 7.86 2dknB1 THR 118 HA 0.14 0.15 0.66 -0.75 4.39 4.59 2dknB1 THR 118 HB 0.11 -0.02 0.11 -0.04 4.32 4.48 2dknB1 THR 118 HG23 0.28 -0.02 -0.05 -0.04 1.22 1.39 2dknB1 GLN 119 H 0.08 0.40 -0.42 -0.55 8.47 7.97 2dknB1 GLN 119 HA 0.05 0.07 0.41 -0.75 4.36 4.12 2dknB1 GLN 119 HB2 0.07 -0.04 0.15 -0.04 2.15 2.29 2dknB1 GLN 119 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 2dknB1 GLN 119 HG2 0.02 0.13 -0.19 -0.04 2.40 2.33 2dknB1 GLN 119 HG3 0.04 0.02 0.04 -0.04 2.39 2.45 2dknB1 GLN 119 HE21 0.12 -0.06 -0.01 -0.04 6.97 6.98 2dknB1 GLN 119 HE22 0.08 0.01 0.03 -0.04 7.69 7.78 2dknB1 PRO 120 HA -0.02 0.02 0.51 -0.51 4.44 4.44 2dknB1 PRO 120 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.30 2dknB1 PRO 120 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2dknB1 PRO 120 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 2dknB1 PRO 120 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 2dknB1 PRO 120 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 2dknB1 PRO 120 HD3 0.03 0.20 0.25 -0.04 3.65 4.09 2dknB1 GLY 121 H -0.06 0.14 0.17 -0.55 8.43 8.13 2dknB1 GLY 121 HA2 -0.06 0.01 0.31 -0.51 4.01 3.76 2dknB1 GLY 121 HA3 -0.04 0.17 0.44 -0.51 4.01 4.07 2dknB1 ALA 122 H -0.10 0.62 -0.37 -0.55 8.40 8.00 2dknB1 ALA 122 HA -0.10 0.00 0.29 -0.75 4.34 3.78 2dknB1 ALA 122 HB3 -0.10 0.03 -0.04 -0.04 1.41 1.26 2dknB1 ALA 123 H -0.44 0.12 -0.16 -0.55 8.40 7.38 2dknB1 ALA 123 HA -1.14 0.07 0.29 -0.75 4.34 2.80 2dknB1 ALA 123 HB3 -0.38 0.02 0.03 -0.04 1.41 1.04 2dknB1 GLU 124 H -0.16 0.26 -0.63 -0.55 8.60 7.52 2dknB1 GLU 124 HA -0.07 0.16 0.53 -0.75 4.29 4.15 2dknB1 GLU 124 HB2 -0.07 0.06 0.03 -0.04 2.09 2.07 2dknB1 GLU 124 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.98 2dknB1 GLU 124 HG2 -0.04 0.00 -0.02 -0.04 2.34 2.24 2dknB1 GLU 124 HG3 -0.05 0.05 -0.08 -0.04 2.34 2.22 2dknB1 LEU 125 H -0.10 0.46 -0.19 -0.55 8.37 7.99 2dknB1 LEU 125 HA -0.04 0.11 0.55 -0.75 4.35 4.21 2dknB1 LEU 125 HB2 -0.07 0.34 0.24 -0.04 1.64 2.12 2dknB1 LEU 125 HB3 -0.04 -0.27 0.03 -0.04 1.64 1.32 2dknB1 LEU 125 HG -0.03 -0.10 0.02 -0.04 1.64 1.49 2dknB1 LEU 125 HD13 -0.04 0.05 -0.01 -0.04 0.93 0.89 2dknB1 LEU 125 HD23 -0.04 -0.02 0.06 -0.04 0.89 0.85 2dknB1 PRO 126 HA -0.02 0.10 0.47 -0.51 4.44 4.48 2dknB1 PRO 126 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.24 2dknB1 PRO 126 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2dknB1 PRO 126 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 2dknB1 PRO 126 HG3 -0.02 0.11 0.13 -0.04 2.03 2.20 2dknB1 PRO 126 HD2 -0.02 0.03 0.24 -0.04 3.68 3.89 2dknB1 PRO 126 HD3 -0.03 0.35 0.33 -0.04 3.65 4.26 2dknB1 MET 127 H -0.02 0.15 -0.24 -0.55 8.47 7.82 2dknB1 MET 127 HA -0.01 0.02 0.39 -0.75 4.52 4.16 2dknB1 MET 127 HB2 -0.02 -0.01 -0.07 -0.04 2.15 2.01 2dknB1 MET 127 HB3 -0.03 0.03 -0.28 -0.04 2.03 1.71 2dknB1 MET 127 HG2 -0.00 0.07 0.00 -0.04 2.63 2.65 2dknB1 MET 127 HG3 -0.01 0.02 -0.13 -0.04 2.56 2.40 2dknB1 MET 127 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2dknB1 VAL 128 H -0.03 0.47 -0.40 -0.55 8.24 7.73 2dknB1 VAL 128 HA -0.07 -0.01 0.38 -0.75 4.13 3.68 2dknB1 VAL 128 HB -0.01 0.29 0.09 -0.04 2.12 2.45 2dknB1 VAL 128 HG13 0.18 -0.01 -0.10 -0.04 0.97 1.00 2dknB1 VAL 128 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 2dknB1 GLU 129 H -0.02 0.33 -0.11 -0.55 8.60 8.26 2dknB1 GLU 129 HA -0.00 0.08 0.41 -0.75 4.29 4.02 2dknB1 GLU 129 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 2dknB1 GLU 129 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 2dknB1 GLU 129 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2dknB1 GLU 129 HG3 -0.00 0.07 0.01 -0.04 2.34 2.37 2dknB1 ALA 130 H -0.02 0.38 -0.21 -0.55 8.40 8.00 2dknB1 ALA 130 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2dknB1 ALA 130 HB3 0.01 0.02 -0.01 -0.04 1.41 1.40 2dknB1 MET 131 H -0.11 0.56 -0.14 -0.55 8.47 8.23 2dknB1 MET 131 HA -0.15 -0.05 0.35 -0.75 4.52 3.92 2dknB1 MET 131 HB2 -0.44 0.15 0.15 -0.04 2.15 1.97 2dknB1 MET 131 HB3 -1.72 0.00 -0.07 -0.04 2.03 0.20 2dknB1 MET 131 HG2 -0.37 -0.08 -0.03 -0.04 2.63 2.10 2dknB1 MET 131 HG3 -0.14 0.07 -0.00 -0.04 2.56 2.44 2dknB1 MET 131 HE3 -0.07 -0.02 -0.34 -0.04 2.10 1.63 2dknB1 LEU 132 H -0.16 0.60 -0.11 -0.55 8.37 8.15 2dknB1 LEU 132 HA -0.00 0.05 0.38 -0.75 4.35 4.02 2dknB1 LEU 132 HB2 -0.02 0.07 0.13 -0.04 1.64 1.78 2dknB1 LEU 132 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 2dknB1 LEU 132 HG -0.10 -0.04 0.05 -0.04 1.64 1.51 2dknB1 LEU 132 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2dknB1 LEU 132 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 2dknB1 ALA 133 H -0.00 0.38 -0.35 -0.55 8.40 7.88 2dknB1 ALA 133 HA 0.04 0.10 0.59 -0.75 4.34 4.32 2dknB1 ALA 133 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 2dknB1 GLY 134 H 0.11 0.46 -0.56 -0.55 8.43 7.89 2dknB1 GLY 134 HA2 0.45 0.03 0.27 -0.51 4.01 4.25 2dknB1 GLY 134 HA3 0.20 0.10 0.54 -0.51 4.01 4.34 2dknB1 ASP 135 H 0.14 0.52 -0.17 -0.55 8.40 8.35 2dknB1 ASP 135 HA 0.00 0.11 0.56 -0.75 4.63 4.55 2dknB1 ASP 135 HB2 0.03 0.15 -0.02 -0.04 2.71 2.84 2dknB1 ASP 135 HB3 0.04 -0.03 0.18 -0.04 2.70 2.84 2dknB1 GLU 136 H -0.27 0.39 0.12 -0.55 8.60 8.29 2dknB1 GLU 136 HA -0.58 0.07 0.22 -0.75 4.29 3.24 2dknB1 GLU 136 HB2 -1.58 0.12 0.05 -0.04 2.09 0.65 2dknB1 GLU 136 HB3 -0.46 -0.00 0.11 -0.04 1.99 1.60 2dknB1 GLU 136 HG2 -0.29 -0.03 -0.22 -0.04 2.34 1.76 2dknB1 GLU 136 HG3 -0.56 -0.05 -0.03 -0.04 2.34 1.66 2dknB1 ALA 137 H -0.14 0.17 -0.07 -0.55 8.40 7.82 2dknB1 ALA 137 HA -0.07 0.06 0.38 -0.75 4.34 3.96 2dknB1 ALA 137 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 2dknB1 ARG 138 H -0.03 0.12 -0.27 -0.55 8.46 7.73 2dknB1 ARG 138 HA -0.01 0.06 0.47 -0.75 4.34 4.10 2dknB1 ARG 138 HB2 -0.01 0.00 0.06 -0.04 1.90 1.91 2dknB1 ARG 138 HB3 0.00 0.10 0.07 -0.04 1.80 1.93 2dknB1 ARG 138 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.59 2dknB1 ARG 138 HG3 -0.00 0.04 -0.00 -0.04 1.67 1.67 2dknB1 ARG 138 HD2 0.01 0.04 -0.03 -0.04 3.22 3.19 2dknB1 ARG 138 HD3 0.00 -0.05 -0.25 -0.04 3.22 2.89 2dknB1 ALA 139 H 0.01 0.58 -0.15 -0.55 8.40 8.29 2dknB1 ALA 139 HA 0.02 0.01 0.44 -0.75 4.34 4.06 2dknB1 ALA 139 HB3 0.13 0.01 -0.07 -0.04 1.41 1.44 2dknB1 ILE 140 H -0.00 0.73 -0.07 -0.55 8.25 8.35 2dknB1 ILE 140 HA 0.03 -0.03 0.52 -0.75 4.18 3.95 2dknB1 ILE 140 HB -0.02 0.15 0.16 -0.04 1.89 2.13 2dknB1 ILE 140 HG12 0.04 0.00 0.10 -0.04 1.49 1.58 2dknB1 ILE 140 HG13 0.01 0.07 0.04 -0.04 1.21 1.29 2dknB1 ILE 140 HG23 0.00 -0.05 -0.09 -0.04 0.93 0.75 2dknB1 ILE 140 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.73 2dknB1 GLU 141 H -0.01 0.62 -0.08 -0.55 8.60 8.58 2dknB1 GLU 141 HA -0.00 -0.00 0.42 -0.75 4.29 3.95 2dknB1 GLU 141 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 2dknB1 GLU 141 HB3 -0.01 0.09 0.18 -0.04 1.99 2.21 2dknB1 GLU 141 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.09 2dknB1 GLU 141 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.29 2dknB1 LEU 142 H 0.00 0.64 -0.14 -0.55 8.37 8.32 2dknB1 LEU 142 HA -0.00 0.05 0.37 -0.75 4.35 4.01 2dknB1 LEU 142 HB2 0.00 0.10 0.13 -0.04 1.64 1.83 2dknB1 LEU 142 HB3 -0.01 -0.13 -0.05 -0.04 1.64 1.42 2dknB1 LEU 142 HG -0.00 0.11 0.04 -0.04 1.64 1.74 2dknB1 LEU 142 HD13 -0.00 -0.04 -0.28 -0.04 0.93 0.57 2dknB1 LEU 142 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 2dknB1 ALA 143 H 0.01 0.57 -0.18 -0.55 8.40 8.26 2dknB1 ALA 143 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 2dknB1 ALA 143 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 2dknB1 GLU 144 H 0.00 0.64 -0.17 -0.55 8.60 8.53 2dknB1 GLU 144 HA 0.00 -0.12 0.52 -0.75 4.29 3.94 2dknB1 GLU 144 HB2 0.00 0.21 0.19 -0.04 2.09 2.45 2dknB1 GLU 144 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2dknB1 GLU 144 HG2 0.01 -0.07 0.09 -0.04 2.34 2.33 2dknB1 GLU 144 HG3 0.01 -0.16 0.05 -0.04 2.34 2.20 2dknB1 GLN 145 H -0.00 0.48 -0.11 -0.55 8.47 8.30 2dknB1 GLN 145 HA -0.00 0.11 0.63 -0.75 4.36 4.34 2dknB1 GLN 145 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 2dknB1 GLN 145 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.02 2dknB1 GLN 145 HG2 -0.00 0.12 0.06 -0.04 2.40 2.54 2dknB1 GLN 145 HG3 -0.01 0.12 0.11 -0.04 2.39 2.57 2dknB1 GLN 145 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 2dknB1 GLN 145 HE22 -0.01 0.04 -0.10 -0.04 7.69 7.58 2dknB1 GLN 146 H -0.01 0.43 -0.13 -0.55 8.47 8.21 2dknB1 GLN 146 HA -0.02 0.06 0.56 -0.75 4.36 4.20 2dknB1 GLN 146 HB2 -0.02 0.07 0.16 -0.04 2.15 2.31 2dknB1 GLN 146 HB3 -0.03 0.03 0.19 -0.04 2.02 2.17 2dknB1 GLN 146 HG2 -0.04 -0.08 -0.00 -0.04 2.40 2.24 2dknB1 GLN 146 HG3 -0.05 -0.06 -0.05 -0.04 2.39 2.18 2dknB1 GLN 146 HE21 -0.02 0.04 0.04 -0.04 6.97 6.98 2dknB1 GLN 146 HE22 -0.02 -0.08 0.03 -0.04 7.69 7.58 2dknB1 GLY 147 H -0.02 0.51 -0.11 -0.55 8.43 8.27 2dknB1 GLY 147 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 2dknB1 GLY 147 HA3 -0.01 0.15 0.17 -0.51 4.01 3.81 2dknB1 GLN 148 H -0.08 0.14 -0.28 -0.55 8.47 7.70 2dknB1 GLN 148 HA -0.08 0.21 0.97 -0.75 4.36 4.70 2dknB1 GLN 148 HB2 -0.29 -0.05 0.11 -0.04 2.15 1.88 2dknB1 GLN 148 HB3 -0.80 -0.08 0.07 -0.04 2.02 1.17 2dknB1 GLN 148 HG2 -0.00 0.10 -0.07 -0.04 2.40 2.38 2dknB1 GLN 148 HG3 -0.05 0.26 -0.26 -0.04 2.39 2.29 2dknB1 GLN 148 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 2dknB1 GLN 148 HE22 0.01 0.12 0.00 -0.04 7.69 7.78 2dknB1 THR 149 H -0.00 0.31 0.07 -0.55 8.28 8.10 2dknB1 THR 149 HA 0.01 0.01 0.26 -0.75 4.39 3.91 2dknB1 THR 149 HB 0.09 0.02 0.03 -0.04 4.32 4.42 2dknB1 THR 149 HG23 0.06 0.02 -0.20 -0.04 1.22 1.07 2dknB1 HIS 150 H 0.07 0.14 -0.19 -0.55 8.41 7.88 2dknB1 HIS 150 HA 0.07 0.09 0.44 -0.75 4.63 4.48 2dknB1 HIS 150 HB2 0.03 0.07 0.02 -0.04 3.26 3.34 2dknB1 HIS 150 HB3 -0.00 0.04 0.06 -0.04 3.20 3.26 2dknB1 HIS 150 HD2 0.02 0.06 -0.12 -0.04 6.97 6.89 2dknB1 HIS 150 HE1 0.01 0.08 0.04 -0.04 7.75 7.83 2dknB1 LEU 151 H -0.49 0.19 -0.29 -0.55 8.37 7.24 2dknB1 LEU 151 HA -0.01 0.11 0.58 -0.75 4.35 4.28 2dknB1 LEU 151 HB2 -0.25 0.01 0.15 -0.04 1.64 1.52 2dknB1 LEU 151 HB3 -0.08 -0.01 -0.03 -0.04 1.64 1.48 2dknB1 LEU 151 HG -0.04 0.01 0.02 -0.04 1.64 1.58 2dknB1 LEU 151 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2dknB1 LEU 151 HD23 -0.06 0.01 0.00 -0.04 0.89 0.80 2dknB1 ALA 152 H -0.04 0.42 -0.05 -0.55 8.40 8.18 2dknB1 ALA 152 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2dknB1 ALA 152 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2dknB1 TYR 153 H 0.17 0.51 -0.17 -0.55 8.29 8.24 2dknB1 TYR 153 HA 0.03 0.05 0.41 -0.75 4.56 4.30 2dknB1 TYR 153 HB2 0.04 0.01 0.09 -0.04 3.06 3.16 2dknB1 TYR 153 HB3 0.05 0.07 0.15 -0.04 2.98 3.21 2dknB1 TYR 153 HD2 0.04 0.03 -0.09 -0.04 7.15 7.08 2dknB1 TYR 153 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 2dknB1 ALA 154 H 0.18 0.53 -0.08 -0.55 8.40 8.48 2dknB1 ALA 154 HA 0.04 -0.03 0.30 -0.75 4.34 3.91 2dknB1 ALA 154 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 2dknB1 GLY 155 H 0.02 0.58 -0.19 -0.55 8.43 8.29 2dknB1 GLY 155 HA2 0.02 0.06 0.38 -0.51 4.01 3.97 2dknB1 GLY 155 HA3 -0.00 0.01 0.28 -0.51 4.01 3.79 2dknB1 SER 156 H -0.02 0.64 -0.19 -0.55 8.46 8.34 2dknB1 SER 156 HA -0.01 -0.02 0.40 -0.75 4.49 4.12 2dknB1 SER 156 HB2 0.02 -0.06 -0.13 -0.04 3.95 3.74 2dknB1 SER 156 HB3 0.01 -0.06 0.01 -0.04 3.93 3.84 2dknB1 LYS 157 H -0.15 0.50 -0.23 -0.55 8.42 7.99 2dknB1 LYS 157 HA -0.13 0.11 0.48 -0.75 4.32 4.02 2dknB1 LYS 157 HB2 -0.16 0.08 -0.01 -0.04 1.87 1.74 2dknB1 LYS 157 HB3 -0.12 -0.12 -0.03 -0.04 1.79 1.48 2dknB1 LYS 157 HG2 -0.70 0.12 -0.01 -0.04 1.46 0.83 2dknB1 LYS 157 HG3 -0.56 -0.12 -0.11 -0.04 1.46 0.62 2dknB1 LYS 157 HD2 -0.16 -0.14 -0.20 -0.04 1.69 1.15 2dknB1 LYS 157 HD3 -0.19 0.05 -0.01 -0.04 1.68 1.48 2dknB1 LYS 157 HE2 -0.30 -0.06 -0.03 -0.04 2.99 2.56 2dknB1 LYS 157 HE3 -0.20 -0.07 -0.08 -0.04 2.99 2.59 2dknB1 TYR 158 H 0.09 0.65 -0.08 -0.55 8.29 8.40 2dknB1 TYR 158 HA -0.03 0.02 0.59 -0.75 4.56 4.39 2dknB1 TYR 158 HB2 -0.02 0.11 0.18 -0.04 3.06 3.29 2dknB1 TYR 158 HB3 -0.03 0.06 0.15 -0.04 2.98 3.12 2dknB1 TYR 158 HD2 -0.02 0.15 -0.04 -0.04 7.15 7.20 2dknB1 TYR 158 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2dknB1 ALA 159 H 0.10 0.64 -0.08 -0.55 8.40 8.51 2dknB1 ALA 159 HA -0.11 0.02 0.38 -0.75 4.34 3.87 2dknB1 ALA 159 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.34 2dknB1 VAL 160 H 0.05 0.65 -0.15 -0.55 8.24 8.23 2dknB1 VAL 160 HA -0.08 -0.00 0.44 -0.75 4.13 3.74 2dknB1 VAL 160 HB -0.05 0.13 0.20 -0.04 2.12 2.37 2dknB1 VAL 160 HG13 -0.12 0.02 -0.04 -0.04 0.97 0.78 2dknB1 VAL 160 HG23 -0.32 -0.01 0.08 -0.04 0.95 0.66 2dknB1 THR 161 H -0.14 0.48 -0.25 -0.55 8.28 7.83 2dknB1 THR 161 HA -0.16 0.02 0.53 -0.75 4.39 4.02 2dknB1 THR 161 HB -0.21 0.13 0.15 -0.04 4.32 4.36 2dknB1 THR 161 HG23 -0.13 -0.03 -0.08 -0.04 1.22 0.94 2dknB1 CYS 162 H -0.31 0.58 -0.04 -0.55 8.50 8.19 2dknB1 CYS 162 HA -0.18 0.01 0.47 -0.75 4.58 4.12 2dknB1 CYS 162 HB2 -0.22 0.13 0.17 -0.04 2.97 3.00 2dknB1 CYS 162 HB3 -0.14 -0.05 -0.01 -0.04 2.97 2.73 2dknB1 LEU 163 H -0.08 0.60 -0.20 -0.55 8.37 8.15 2dknB1 LEU 163 HA -0.02 -0.00 0.35 -0.75 4.35 3.92 2dknB1 LEU 163 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 2dknB1 LEU 163 HB3 -0.14 0.14 0.14 -0.04 1.64 1.75 2dknB1 LEU 163 HG -0.11 0.02 -0.29 -0.04 1.64 1.21 2dknB1 LEU 163 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2dknB1 LEU 163 HD23 -0.38 -0.02 -0.05 -0.04 0.89 0.41 2dknB1 ALA 164 H -0.16 0.46 -0.24 -0.55 8.40 7.90 2dknB1 ALA 164 HA -0.26 0.01 0.31 -0.75 4.34 3.63 2dknB1 ALA 164 HB3 -0.22 0.03 -0.03 -0.04 1.41 1.15 2dknB1 ARG 165 H -0.14 0.39 -0.23 -0.55 8.46 7.93 2dknB1 ARG 165 HA -0.15 0.05 0.42 -0.75 4.34 3.91 2dknB1 ARG 165 HB2 -0.10 0.05 0.15 -0.04 1.90 1.96 2dknB1 ARG 165 HB3 -0.08 -0.06 0.05 -0.04 1.80 1.67 2dknB1 ARG 165 HG2 -0.11 0.21 0.10 -0.04 1.67 1.82 2dknB1 ARG 165 HG3 -0.13 -0.00 0.02 -0.04 1.67 1.52 2dknB1 ARG 165 HD2 -0.07 -0.08 -0.03 -0.04 3.22 3.00 2dknB1 ARG 165 HD3 -0.09 -0.02 -0.05 -0.04 3.22 3.02 2dknB1 ARG 166 H -0.07 0.72 -0.05 -0.55 8.46 8.51 2dknB1 ARG 166 HA -0.02 0.00 0.46 -0.75 4.34 4.03 2dknB1 ARG 166 HB2 -0.00 -0.08 0.12 -0.04 1.90 1.89 2dknB1 ARG 166 HB3 -0.03 0.08 0.11 -0.04 1.80 1.92 2dknB1 ARG 166 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.65 2dknB1 ARG 166 HG3 0.02 0.08 -0.22 -0.04 1.67 1.51 2dknB1 ARG 166 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 2dknB1 ARG 166 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 2dknB1 ASN 167 H -0.02 0.49 -0.42 -0.55 8.53 8.03 2dknB1 ASN 167 HA 0.11 0.10 0.86 -0.75 4.76 5.08 2dknB1 ASN 167 HB2 0.11 0.17 0.07 -0.04 2.88 3.18 2dknB1 ASN 167 HB3 0.52 -0.13 0.17 -0.04 2.79 3.31 2dknB1 ASN 167 HD21 0.12 -0.04 -0.04 -0.04 7.03 7.02 2dknB1 ASN 167 HD22 0.22 -0.00 -0.05 -0.04 7.74 7.86 2dknB1 VAL 168 H -0.02 0.50 -0.45 -0.55 8.24 7.72 2dknB1 VAL 168 HA -0.05 0.06 0.42 -0.75 4.13 3.81 2dknB1 VAL 168 HB -0.18 0.15 0.22 -0.04 2.12 2.26 2dknB1 VAL 168 HG13 -0.03 0.00 0.02 -0.04 0.97 0.93 2dknB1 VAL 168 HG23 -0.45 -0.02 -0.04 -0.04 0.95 0.40 2dknB1 VAL 169 H 0.07 0.17 -0.17 -0.55 8.24 7.76 2dknB1 VAL 169 HA 0.10 0.11 0.55 -0.75 4.13 4.15 2dknB1 VAL 169 HB 0.05 -0.01 0.09 -0.04 2.12 2.21 2dknB1 VAL 169 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2dknB1 VAL 169 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 2dknB1 ASP 170 H 0.11 0.09 -0.12 -0.55 8.40 7.94 2dknB1 ASP 170 HA -0.01 0.03 0.42 -0.75 4.63 4.31 2dknB1 ASP 170 HB2 0.16 0.10 0.13 -0.04 2.71 3.06 2dknB1 ASP 170 HB3 -0.12 0.01 -0.01 -0.04 2.70 2.54 2dknB1 TRP 171 H 0.47 0.59 -0.13 -0.55 7.97 8.35 2dknB1 TRP 171 HA 0.00 0.03 0.51 -0.75 4.62 4.41 2dknB1 TRP 171 HB2 0.18 0.02 0.08 -0.04 3.23 3.47 2dknB1 TRP 171 HB3 0.07 0.28 -0.03 -0.04 3.23 3.50 2dknB1 TRP 171 HD1 0.01 0.28 0.08 -0.04 7.22 7.54 2dknB1 TRP 171 HE1 -0.02 -0.07 -0.08 -0.04 10.20 9.99 2dknB1 TRP 171 HE3 -0.01 0.11 -0.22 -0.04 7.59 7.43 2dknB1 TRP 171 HZ2 -0.03 -0.10 -0.24 -0.04 7.44 7.03 2dknB1 TRP 171 HZ3 -0.02 0.03 -0.17 -0.04 7.13 6.93 2dknB1 TRP 171 HH2 -0.03 0.03 -0.09 -0.04 7.19 7.06 2dknB1 ALA 172 H 0.30 0.48 -0.08 -0.55 8.40 8.56 2dknB1 ALA 172 HA -0.10 0.06 0.46 -0.75 4.34 4.00 2dknB1 ALA 172 HB3 0.09 0.01 0.14 -0.04 1.41 1.60 2dknB1 GLY 173 H 0.02 0.51 -0.26 -0.55 8.43 8.16 2dknB1 GLY 173 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.84 2dknB1 GLY 173 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.76 2dknB1 ARG 174 H -0.09 0.31 -0.35 -0.55 8.46 7.78 2dknB1 ARG 174 HA -0.10 0.07 0.73 -0.75 4.34 4.30 2dknB1 ARG 174 HB2 -0.25 0.09 0.12 -0.04 1.90 1.82 2dknB1 ARG 174 HB3 -0.19 0.00 0.10 -0.04 1.80 1.67 2dknB1 ARG 174 HG2 -0.19 -0.03 -0.00 -0.04 1.67 1.40 2dknB1 ARG 174 HG3 -0.28 0.08 -0.01 -0.04 1.67 1.42 2dknB1 ARG 174 HD2 -0.41 0.13 -0.08 -0.04 3.22 2.82 2dknB1 ARG 174 HD3 -0.33 -0.11 -0.11 -0.04 3.22 2.62 2dknB1 GLY 175 H -0.04 0.41 -0.39 -0.55 8.43 7.87 2dknB1 GLY 175 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.74 2dknB1 GLY 175 HA3 -0.03 0.06 0.53 -0.51 4.01 4.06 2dknB1 VAL 176 H 0.02 0.45 -0.10 -0.55 8.24 8.06 2dknB1 VAL 176 HA 0.05 0.40 0.79 -0.75 4.13 4.62 2dknB1 VAL 176 HB 0.39 -0.12 -0.07 -0.04 2.12 2.27 2dknB1 VAL 176 HG13 0.38 -0.00 -0.38 -0.04 0.97 0.93 2dknB1 VAL 176 HG23 0.02 0.05 -0.42 -0.04 0.95 0.57 2dknB1 ARG 177 H -0.01 0.53 0.25 -0.55 8.46 8.68 2dknB1 ARG 177 HA -0.27 0.00 0.66 -0.75 4.34 3.99 2dknB1 ARG 177 HB2 -0.04 0.06 0.17 -0.04 1.90 2.05 2dknB1 ARG 177 HB3 0.01 0.02 0.13 -0.04 1.80 1.92 2dknB1 ARG 177 HG2 -0.23 -0.11 -0.09 -0.04 1.67 1.20 2dknB1 ARG 177 HG3 -0.10 0.06 -0.03 -0.04 1.67 1.55 2dknB1 ARG 177 HD2 -0.05 0.20 -0.06 -0.04 3.22 3.26 2dknB1 ARG 177 HD3 -0.05 0.11 -0.08 -0.04 3.22 3.16 2dknB1 LEU 178 H 0.49 0.11 0.22 -0.55 8.37 8.65 2dknB1 LEU 178 HA -0.19 0.31 0.87 -0.75 4.35 4.58 2dknB1 LEU 178 HB2 -0.67 0.07 -0.15 -0.04 1.64 0.85 2dknB1 LEU 178 HB3 -0.28 -0.03 0.10 -0.04 1.64 1.38 2dknB1 LEU 178 HG -0.39 -0.06 -0.29 -0.04 1.64 0.85 2dknB1 LEU 178 HD13 -0.51 0.02 -0.13 -0.04 0.93 0.26 2dknB1 LEU 178 HD23 -1.05 0.01 -0.08 -0.04 0.89 -0.27 2dknB1 ASN 179 H -0.15 0.58 0.35 -0.55 8.53 8.77 2dknB1 ASN 179 HA -0.13 0.10 0.88 -0.75 4.76 4.85 2dknB1 ASN 179 HB2 -0.08 0.06 -0.01 -0.04 2.88 2.81 2dknB1 ASN 179 HB3 -0.06 0.03 0.06 -0.04 2.79 2.77 2dknB1 ASN 179 HD21 -0.02 0.60 -0.12 -0.04 7.03 7.45 2dknB1 ASN 179 HD22 -0.06 0.10 -0.13 -0.04 7.74 7.61 2dknB1 VAL 180 H -0.11 0.73 0.35 -0.55 8.24 8.67 2dknB1 VAL 180 HA -0.13 0.26 1.09 -0.75 4.13 4.59 2dknB1 VAL 180 HB -0.14 -0.06 0.06 -0.04 2.12 1.94 2dknB1 VAL 180 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.57 2dknB1 VAL 180 HG23 -0.16 0.01 -0.13 -0.04 0.95 0.63 2dknB1 VAL 181 H -0.10 0.62 0.34 -0.55 8.24 8.55 2dknB1 VAL 181 HA -0.09 0.26 0.92 -0.75 4.13 4.47 2dknB1 VAL 181 HB -0.05 -0.02 0.08 -0.04 2.12 2.09 2dknB1 VAL 181 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 2dknB1 VAL 181 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 2dknB1 ALA 182 H -0.22 0.68 0.01 -0.55 8.40 8.32 2dknB1 ALA 182 HA -0.18 0.15 0.65 -0.75 4.34 4.20 2dknB1 ALA 182 HB3 -0.72 -0.01 -0.22 -0.04 1.41 0.43 2dknB1 PRO 183 HA 0.01 0.16 0.61 -0.51 4.44 4.71 2dknB1 PRO 183 HB2 0.02 0.16 -0.03 -0.04 2.28 2.38 2dknB1 PRO 183 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2dknB1 PRO 183 HG2 0.01 0.10 0.04 -0.04 2.03 2.13 2dknB1 PRO 183 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.97 2dknB1 PRO 183 HD2 -0.04 0.17 -0.17 -0.04 3.68 3.60 2dknB1 PRO 183 HD3 -0.07 0.33 -0.30 -0.04 3.65 3.58 2dknB1 GLY 184 H 0.05 0.35 0.24 -0.55 8.43 8.52 2dknB1 GLY 184 HA2 0.07 0.12 0.64 -0.51 4.01 4.33 2dknB1 GLY 184 HA3 0.06 0.04 0.33 -0.51 4.01 3.94 2dknB1 VAL 208 HA 0.01 -0.15 0.17 -0.75 4.13 3.41 2dknB1 VAL 208 HB 0.00 0.02 -0.03 -0.04 2.12 2.07 2dknB1 VAL 208 HG13 0.00 0.08 -0.22 -0.04 0.97 0.79 2dknB1 VAL 208 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2dknB1 ALA 209 H 0.01 0.04 0.04 -0.55 8.40 7.94 2dknB1 ALA 209 HA 0.01 0.10 0.52 -0.75 4.34 4.22 2dknB1 ALA 209 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2dknB1 PRO 210 HA 0.00 0.11 0.46 -0.51 4.44 4.50 2dknB1 PRO 210 HB2 -0.00 0.04 0.14 -0.04 2.28 2.42 2dknB1 PRO 210 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2dknB1 PRO 210 HG2 -0.01 0.03 0.06 -0.04 2.03 2.08 2dknB1 PRO 210 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 2dknB1 PRO 210 HD2 0.01 -0.04 -0.06 -0.04 3.68 3.54 2dknB1 PRO 210 HD3 0.00 0.15 0.09 -0.04 3.65 3.85 2dknB1 LEU 211 H 0.00 0.35 -0.10 -0.55 8.37 8.08 2dknB1 LEU 211 HA -0.00 0.11 0.43 -0.75 4.35 4.14 2dknB1 LEU 211 HB2 0.01 -0.08 0.08 -0.04 1.64 1.60 2dknB1 LEU 211 HB3 0.00 0.01 0.09 -0.04 1.64 1.70 2dknB1 LEU 211 HG 0.00 0.06 0.03 -0.04 1.64 1.69 2dknB1 LEU 211 HD13 0.00 -0.03 0.00 -0.04 0.93 0.86 2dknB1 LEU 211 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 2dknB1 GLY 212 H 0.00 0.62 -0.51 -0.55 8.43 8.00 2dknB1 GLY 212 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 2dknB1 GLY 212 HA3 0.00 0.08 0.37 -0.51 4.01 3.95 2dknB1 ARG 213 H 0.01 0.14 -0.19 -0.55 8.46 7.87 2dknB1 ARG 213 HA 0.00 0.09 0.52 -0.75 4.34 4.20 2dknB1 ARG 213 HB2 0.00 -0.04 0.10 -0.04 1.90 1.93 2dknB1 ARG 213 HB3 0.00 0.14 -0.16 -0.04 1.80 1.74 2dknB1 ARG 213 HG2 0.00 0.10 -0.34 -0.04 1.67 1.40 2dknB1 ARG 213 HG3 0.01 -0.05 -0.35 -0.04 1.67 1.24 2dknB1 ARG 213 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 2dknB1 ARG 213 HD3 0.00 0.03 -0.08 -0.04 3.22 3.13 2dknB1 GLY 214 H 0.01 0.15 0.09 -0.55 8.43 8.13 2dknB1 GLY 214 HA2 0.01 0.09 0.75 -0.51 4.01 4.35 2dknB1 GLY 214 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 2dknB1 SER 215 H 0.01 0.07 0.10 -0.55 8.46 8.10 2dknB1 SER 215 HA 0.01 0.15 0.58 -0.75 4.49 4.48 2dknB1 SER 215 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 2dknB1 SER 215 HB3 0.02 -0.02 0.00 -0.04 3.93 3.89 2dknB1 GLU 216 H 0.01 0.12 0.17 -0.55 8.60 8.35 2dknB1 GLU 216 HA 0.01 0.24 0.68 -0.75 4.29 4.46 2dknB1 GLU 216 HB2 0.01 -0.09 0.14 -0.04 2.09 2.11 2dknB1 GLU 216 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 2dknB1 GLU 216 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 2dknB1 GLU 216 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 2dknB1 PRO 217 HA 0.01 0.07 0.42 -0.51 4.44 4.43 2dknB1 PRO 217 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 2dknB1 PRO 217 HB3 0.01 -0.02 -0.20 -0.04 2.02 1.78 2dknB1 PRO 217 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 2dknB1 PRO 217 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 2dknB1 PRO 217 HD2 0.01 0.12 0.21 -0.04 3.68 3.97 2dknB1 PRO 217 HD3 0.01 0.25 0.22 -0.04 3.65 4.08 2dknB1 ARG 218 H 0.01 0.14 -0.30 -0.55 8.46 7.75 2dknB1 ARG 218 HA 0.01 0.11 0.30 -0.75 4.34 4.01 2dknB1 ARG 218 HB2 0.01 0.04 0.05 -0.04 1.90 1.95 2dknB1 ARG 218 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.74 2dknB1 ARG 218 HG2 0.01 -0.00 -0.22 -0.04 1.67 1.42 2dknB1 ARG 218 HG3 0.01 0.05 -0.01 -0.04 1.67 1.69 2dknB1 ARG 218 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 2dknB1 ARG 218 HD3 0.01 0.07 -0.05 -0.04 3.22 3.20 2dknB1 GLU 219 H 0.01 0.21 -0.28 -0.55 8.60 7.99 2dknB1 GLU 219 HA 0.01 0.12 0.45 -0.75 4.29 4.11 2dknB1 GLU 219 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 2dknB1 GLU 219 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 2dknB1 GLU 219 HG2 0.00 0.09 0.02 -0.04 2.34 2.40 2dknB1 GLU 219 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 2dknB1 VAL 220 H 0.01 0.26 -0.15 -0.55 8.24 7.81 2dknB1 VAL 220 HA 0.01 0.05 0.57 -0.75 4.13 4.01 2dknB1 VAL 220 HB 0.01 0.09 0.13 -0.04 2.12 2.30 2dknB1 VAL 220 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 2dknB1 VAL 220 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2dknB1 ALA 221 H 0.01 0.52 -0.11 -0.55 8.40 8.27 2dknB1 ALA 221 HA 0.01 0.02 0.34 -0.75 4.34 3.95 2dknB1 ALA 221 HB3 0.02 0.03 -0.04 -0.04 1.41 1.37 2dknB1 GLU 222 H 0.02 0.40 -0.35 -0.55 8.60 8.12 2dknB1 GLU 222 HA 0.05 0.06 0.37 -0.75 4.29 4.02 2dknB1 GLU 222 HB2 0.02 0.06 0.14 -0.04 2.09 2.28 2dknB1 GLU 222 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 2dknB1 GLU 222 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2dknB1 GLU 222 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 2dknB1 ALA 223 H 0.03 0.35 -0.19 -0.55 8.40 8.05 2dknB1 ALA 223 HA 0.11 0.05 0.47 -0.75 4.34 4.22 2dknB1 ALA 223 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 2dknB1 ILE 224 H 0.03 0.44 -0.22 -0.55 8.25 7.95 2dknB1 ILE 224 HA 0.01 0.03 0.35 -0.75 4.18 3.82 2dknB1 ILE 224 HB 0.01 0.10 0.07 -0.04 1.89 2.02 2dknB1 ILE 224 HG12 -0.02 -0.03 -0.11 -0.04 1.49 1.29 2dknB1 ILE 224 HG13 0.00 0.12 -0.04 -0.04 1.21 1.25 2dknB1 ILE 224 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.68 2dknB1 ILE 224 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.63 2dknB1 ALA 225 H 0.05 0.54 -0.17 -0.55 8.40 8.26 2dknB1 ALA 225 HA 0.01 0.05 0.24 -0.75 4.34 3.88 2dknB1 ALA 225 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 2dknB1 PHE 226 H 0.19 0.46 -0.26 -0.55 8.34 8.18 2dknB1 PHE 226 HA 0.01 -0.01 0.42 -0.75 4.62 4.29 2dknB1 PHE 226 HB2 0.01 -0.04 0.07 -0.04 3.15 3.15 2dknB1 PHE 226 HB3 0.00 0.10 0.14 -0.04 3.06 3.27 2dknB1 PHE 226 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.17 2dknB1 PHE 226 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 2dknB1 PHE 226 HZ 0.03 0.01 -0.09 -0.04 7.32 7.22 2dknB1 LEU 227 H 0.04 0.43 -0.23 -0.55 8.37 8.06 2dknB1 LEU 227 HA -0.42 0.02 0.29 -0.75 4.35 3.48 2dknB1 LEU 227 HB2 -0.04 0.04 0.05 -0.04 1.64 1.65 2dknB1 LEU 227 HB3 -0.09 -0.01 -0.05 -0.04 1.64 1.45 2dknB1 LEU 227 HG 0.17 0.06 -0.01 -0.04 1.64 1.83 2dknB1 LEU 227 HD13 0.01 -0.05 -0.17 -0.04 0.93 0.67 2dknB1 LEU 227 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72 2dknB1 LEU 228 H -0.08 0.38 -0.35 -0.55 8.37 7.78 2dknB1 LEU 228 HA -0.09 0.03 0.41 -0.75 4.35 3.95 2dknB1 LEU 228 HB2 -0.06 0.05 0.05 -0.04 1.64 1.63 2dknB1 LEU 228 HB3 -0.10 0.02 -0.25 -0.04 1.64 1.27 2dknB1 LEU 228 HG -0.09 0.02 -0.10 -0.04 1.64 1.43 2dknB1 LEU 228 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.59 2dknB1 LEU 228 HD23 -0.05 -0.04 -0.24 -0.04 0.89 0.52 2dknB1 GLY 229 H -0.13 0.25 -0.37 -0.55 8.43 7.64 2dknB1 GLY 229 HA2 -0.06 0.16 0.48 -0.51 4.01 4.09 2dknB1 GLY 229 HA3 -0.04 -0.06 0.32 -0.51 4.01 3.72 2dknB1 PRO 230 HA -0.03 0.19 0.30 -0.51 4.44 4.39 2dknB1 PRO 230 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 2dknB1 PRO 230 HB3 0.00 0.10 0.12 -0.04 2.02 2.21 2dknB1 PRO 230 HG2 0.03 -0.04 0.05 -0.04 2.03 2.03 2dknB1 PRO 230 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2dknB1 PRO 230 HD2 0.03 0.05 0.19 -0.04 3.68 3.90 2dknB1 PRO 230 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 2dknB1 GLN 231 H -0.01 0.13 -0.31 -0.55 8.47 7.74 2dknB1 GLN 231 HA 0.05 0.05 0.53 -0.75 4.36 4.23 2dknB1 GLN 231 HB2 0.11 0.09 -0.01 -0.04 2.15 2.29 2dknB1 GLN 231 HB3 0.34 -0.04 0.03 -0.04 2.02 2.31 2dknB1 GLN 231 HG2 0.11 -0.02 0.03 -0.04 2.40 2.49 2dknB1 GLN 231 HG3 0.08 -0.00 0.01 -0.04 2.39 2.44 2dknB1 GLN 231 HE21 0.09 -0.03 -0.02 -0.04 6.97 6.98 2dknB1 GLN 231 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 2dknB1 ALA 232 H -0.20 0.58 -0.43 -0.55 8.40 7.81 2dknB1 ALA 232 HA -0.18 0.06 0.81 -0.75 4.34 4.28 2dknB1 ALA 232 HB3 -0.64 0.06 0.03 -0.04 1.41 0.82 2dknB1 SER 233 H -0.01 0.25 -0.38 -0.55 8.46 7.78 2dknB1 SER 233 HA -0.01 0.18 0.13 -0.75 4.49 4.03 2dknB1 SER 233 HB2 0.05 -0.02 0.08 -0.04 3.95 4.01 2dknB1 SER 233 HB3 0.01 0.14 0.15 -0.04 3.93 4.19 2dknB1 PHE 234 H 0.15 0.03 -0.43 -0.55 8.34 7.54 2dknB1 PHE 234 HA 0.01 0.29 0.97 -0.75 4.62 5.13 2dknB1 PHE 234 HB2 0.01 -0.03 -0.04 -0.04 3.15 3.05 2dknB1 PHE 234 HB3 0.02 -0.04 0.03 -0.04 3.06 3.03 2dknB1 PHE 234 HD2 0.02 0.04 0.04 -0.04 7.28 7.34 2dknB1 PHE 234 HE2 0.02 -0.02 0.02 -0.04 7.38 7.36 2dknB1 PHE 234 HZ 0.02 -0.03 0.01 -0.04 7.32 7.29 2dknB1 ILE 235 H -0.01 0.75 -0.14 -0.55 8.25 8.31 2dknB1 ILE 235 HA -0.03 0.06 0.78 -0.75 4.18 4.24 2dknB1 ILE 235 HB -0.06 0.20 0.16 -0.04 1.89 2.15 2dknB1 ILE 235 HG12 0.09 -0.02 -0.10 -0.04 1.49 1.42 2dknB1 ILE 235 HG13 0.07 -0.11 -0.17 -0.04 1.21 0.96 2dknB1 ILE 235 HG23 0.02 -0.04 -0.13 -0.04 0.93 0.74 2dknB1 ILE 235 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.92 2dknB1 HIS 236 H -0.05 0.26 0.15 -0.55 8.41 8.23 2dknB1 HIS 236 HA -0.10 0.10 0.77 -0.75 4.63 4.65 2dknB1 HIS 236 HB2 -0.13 0.15 -0.33 -0.04 3.26 2.91 2dknB1 HIS 236 HB3 -0.18 -0.02 -0.03 -0.04 3.20 2.93 2dknB1 HIS 236 HD2 -0.06 -0.05 -0.03 -0.04 6.97 6.78 2dknB1 HIS 236 HE1 0.07 0.04 0.09 -0.04 7.75 7.90 2dknB1 GLY 237 H -0.25 0.66 0.30 -0.55 8.43 8.60 2dknB1 GLY 237 HA2 -0.28 0.10 0.36 -0.51 4.01 3.68 2dknB1 GLY 237 HA3 -0.31 0.06 0.57 -0.51 4.01 3.81 2dknB1 SER 238 H -0.09 0.05 -0.33 -0.55 8.46 7.55 2dknB1 SER 238 HA -0.03 0.13 0.51 -0.75 4.49 4.34 2dknB1 SER 238 HB2 -0.01 -0.00 -0.08 -0.04 3.95 3.82 2dknB1 SER 238 HB3 0.02 -0.01 -0.18 -0.04 3.93 3.72 2dknB1 VAL 239 H 0.01 0.19 0.14 -0.55 8.24 8.04 2dknB1 VAL 239 HA -0.09 0.22 0.88 -0.75 4.13 4.39 2dknB1 VAL 239 HB 0.06 -0.02 0.14 -0.04 2.12 2.25 2dknB1 VAL 239 HG13 -0.29 -0.03 -0.23 -0.04 0.97 0.38 2dknB1 VAL 239 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.77 2dknB1 LEU 240 H -0.06 0.83 0.24 -0.55 8.37 8.84 2dknB1 LEU 240 HA 0.10 0.13 0.81 -0.75 4.35 4.63 2dknB1 LEU 240 HB2 0.06 0.05 -0.02 -0.04 1.64 1.69 2dknB1 LEU 240 HB3 0.01 -0.00 0.16 -0.04 1.64 1.77 2dknB1 LEU 240 HG 0.05 -0.07 -0.33 -0.04 1.64 1.26 2dknB1 LEU 240 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 2dknB1 LEU 240 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 2dknB1 PHE 241 H 0.38 0.23 0.11 -0.55 8.34 8.50 2dknB1 PHE 241 HA 0.01 0.17 0.63 -0.75 4.62 4.68 2dknB1 PHE 241 HB2 0.01 0.04 0.13 -0.04 3.15 3.29 2dknB1 PHE 241 HB3 0.01 -0.18 -0.02 -0.04 3.06 2.83 2dknB1 PHE 241 HD2 0.02 0.00 -0.02 -0.04 7.28 7.24 2dknB1 PHE 241 HE2 0.03 0.03 -0.04 -0.04 7.38 7.35 2dknB1 PHE 241 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 2dknB1 VAL 242 H 0.05 0.60 -0.01 -0.55 8.24 8.32 2dknB1 VAL 242 HA 0.06 0.16 0.75 -0.75 4.13 4.34 2dknB1 VAL 242 HB 0.02 -0.05 0.11 -0.04 2.12 2.15 2dknB1 VAL 242 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 2dknB1 VAL 242 HG23 0.02 0.07 -0.21 -0.04 0.95 0.78 2dknB1 ASP 243 H 0.09 0.15 -0.05 -0.55 8.40 8.04 2dknB1 ASP 243 HA 0.06 0.15 0.92 -0.75 4.63 5.00 2dknB1 ASP 243 HB2 0.11 0.03 0.18 -0.04 2.71 2.99 2dknB1 ASP 243 HB3 0.17 0.17 -0.26 -0.04 2.70 2.74 2dknB1 GLY 244 H 0.04 0.17 0.06 -0.55 8.43 8.15 2dknB1 GLY 244 HA2 0.01 0.14 0.31 -0.51 4.01 3.96 2dknB1 GLY 244 HA3 0.02 0.12 0.29 -0.51 4.01 3.93 2dknB1 GLY 245 H 0.03 -0.07 -0.37 -0.55 8.43 7.48 2dknB1 GLY 245 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 2dknB1 GLY 245 HA3 -0.00 0.27 0.68 -0.51 4.01 4.45 2dknB1 MET 246 H 0.03 0.34 -0.11 -0.55 8.47 8.18 2dknB1 MET 246 HA 0.01 0.00 0.29 -0.75 4.52 4.06 2dknB1 MET 246 HB2 0.03 0.08 0.19 -0.04 2.15 2.41 2dknB1 MET 246 HB3 0.05 -0.10 0.13 -0.04 2.03 2.07 2dknB1 MET 246 HG2 0.04 -0.02 -0.06 -0.04 2.63 2.54 2dknB1 MET 246 HG3 0.02 -0.01 -0.12 -0.04 2.56 2.41 2dknB1 MET 246 HE3 0.01 0.05 0.04 -0.04 2.10 2.15 2dknB1 ASP 247 H -0.00 -0.01 -0.10 -0.55 8.40 7.74 2dknB1 ASP 247 HA -0.06 0.13 0.40 -0.75 4.63 4.35 2dknB1 ASP 247 HB2 -0.16 -0.03 0.05 -0.04 2.71 2.53 2dknB1 ASP 247 HB3 -0.42 -0.07 0.01 -0.04 2.70 2.18 2dknB1 ALA 248 H -0.09 -0.05 -0.28 -0.55 8.40 7.43 2dknB1 ALA 248 HA -0.07 0.18 0.37 -0.75 4.34 4.07 2dknB1 ALA 248 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 2dknB1 LEU 249 H -0.03 0.42 -0.19 -0.55 8.37 8.03 2dknB1 LEU 249 HA -0.01 0.03 0.43 -0.75 4.35 4.04 2dknB1 LEU 249 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 2dknB1 LEU 249 HB3 -0.01 0.07 0.20 -0.04 1.64 1.86 2dknB1 LEU 249 HG -0.00 0.01 -0.25 -0.04 1.64 1.36 2dknB1 LEU 249 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2dknB1 LEU 249 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2dknB1 MET 250 H -0.02 0.46 -0.07 -0.55 8.47 8.30 2dknB1 MET 250 HA -0.00 0.12 0.56 -0.75 4.52 4.45 2dknB1 MET 250 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 2dknB1 MET 250 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 2dknB1 MET 250 HG2 0.00 0.12 0.07 -0.04 2.63 2.78 2dknB1 MET 250 HG3 0.01 -0.07 -0.02 -0.04 2.56 2.45 2dknB1 MET 250 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2dknB1 ARG 251 H -0.03 0.54 -0.25 -0.55 8.46 8.17 2dknB1 ARG 251 HA -0.00 0.10 0.79 -0.75 4.34 4.47 2dknB1 ARG 251 HB2 -0.06 0.08 0.14 -0.04 1.90 2.03 2dknB1 ARG 251 HB3 -0.01 -0.08 0.18 -0.04 1.80 1.85 2dknB1 ARG 251 HG2 0.00 0.14 -0.15 -0.04 1.67 1.62 2dknB1 ARG 251 HG3 -0.01 -0.09 -0.23 -0.04 1.67 1.30 2dknB1 ARG 251 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 2dknB1 ARG 251 HD3 0.03 0.06 -0.00 -0.04 3.22 3.27 2dknB1 ALA 252 H 0.00 0.23 -0.13 -0.55 8.40 7.96 2dknB1 ALA 252 HA 0.02 0.07 0.41 -0.75 4.34 4.09 2dknB1 ALA 252 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2dknB1 LYS 253 H 0.03 0.02 -0.34 -0.55 8.42 7.58 2dknB1 LYS 253 HA 0.13 0.12 0.34 -0.75 4.32 4.15 2dknB1 LYS 253 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.76 2dknB1 LYS 253 HB3 -0.03 0.00 0.08 -0.04 1.79 1.80 2dknB1 LYS 253 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.39 2dknB1 LYS 253 HG3 0.00 0.00 -0.00 -0.04 1.46 1.42 2dknB1 LYS 253 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 2dknB1 LYS 253 HD3 0.07 0.04 -0.13 -0.04 1.68 1.62 2dknB1 LYS 253 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2dknB1 LYS 253 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.93 2dknB1 THR 254 H 0.04 0.47 -0.39 -0.55 8.28 7.85 2dknB1 THR 254 HA -0.13 0.14 0.86 -0.75 4.39 4.50 2dknB1 THR 254 HB -0.01 0.04 0.16 -0.04 4.32 4.48 2dknB1 THR 254 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.07 2dknB1 PHE 255 H -0.46 0.44 0.03 -0.55 8.34 7.79 2dknB1 PHE 255 HA -0.01 0.10 0.14 -0.75 4.62 4.09 2dknB1 PHE 255 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 2dknB1 PHE 255 HB3 -0.05 0.17 0.01 -0.04 3.06 3.15 2dknB1 PHE 255 HD2 -0.02 0.08 -0.21 -0.04 7.28 7.10 2dknB1 PHE 255 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 2dknB1 PHE 255 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.23