============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 2 0.840 2.906 -0.559 15.991 -99.200 -91.000 TYR 10 0.840 11.968 0.815 9.449 -99.200 -91.000 PHE 30 1.000 24.999 -1.008 20.870 -99.200 -91.000 PHE 31 1.000 22.720 -2.989 29.235 -99.200 -91.000 TYR 33 0.840 24.188 -3.094 34.236 -99.200 -91.000 PHE 34 1.000 25.669 4.911 32.308 -99.200 -91.000 HIS 37 0.900 14.437 7.856 29.758 -99.200 -91.000 HIS 39 0.900 15.692 0.664 37.087 -99.200 -91.000 HIS 40 0.900 11.854 3.793 35.104 -99.200 -91.000 PHE 41 1.000 12.831 -1.045 25.966 -99.200 -91.000 TYR 57 0.840 20.633 -13.598 18.266 -99.200 -91.000 HIS 62 0.900 26.970 -0.666 30.625 -99.200 -91.000 TRP 65 1.040 28.651 6.840 25.422 -99.200 -91.000 TRP6 65 1.020 26.513 6.903 26.399 -99.200 -91.000 TYR 84 0.840 15.742 -14.194 30.272 -99.200 -91.000 PHE 91 1.000 19.214 -2.025 33.891 -99.200 -91.000 TYR 95 0.840 18.446 5.913 37.702 -99.200 -91.000 TRP 110 1.040 24.927 -5.287 44.846 -99.200 -91.000 TRP6 110 1.020 24.403 -6.473 42.871 -99.200 -91.000 PHE 117 1.000 22.091 -12.077 41.311 -99.200 -91.000 TYR 125 0.840 33.322 -7.821 37.854 -99.200 -91.000 TYR 143 0.840 29.098 -0.954 14.177 -99.200 -91.000 TYR 157 0.840 15.146 -2.931 8.691 -99.200 -91.000 PHE 161 1.000 12.883 2.663 21.707 -99.200 -91.000 PHE 165 1.000 12.872 5.010 25.929 -99.200 -91.000 HIS 170 0.900 2.943 -6.004 20.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvxA1 GLY 0 HA2 0.06 -0.01 0.13 -0.51 4.01 3.69 3dvxA1 GLY 0 HA3 0.05 -0.10 0.19 -0.51 4.01 3.64 3dvxA1 TYR 1 H 0.12 0.08 -0.04 -0.55 8.29 7.90 3dvxA1 TYR 1 HA 0.01 0.17 0.74 -0.75 4.56 4.72 3dvxA1 TYR 1 HB2 0.02 -0.01 -0.26 -0.04 3.06 2.77 3dvxA1 TYR 1 HB3 0.03 -0.03 0.15 -0.04 2.98 3.09 3dvxA1 TYR 1 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.11 3dvxA1 TYR 1 HE2 0.02 -0.06 -0.02 -0.04 6.85 6.74 3dvxA1 ALA 2 H -0.05 0.14 -0.01 -0.55 8.40 7.93 3dvxA1 LEU 3 H 0.02 0.15 0.11 -0.55 8.37 8.11 3dvxA1 LEU 3 HA 0.06 0.18 0.94 -0.75 4.35 4.78 3dvxA1 LEU 3 HB2 -0.02 0.00 0.14 -0.04 1.64 1.72 3dvxA1 LEU 3 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 3dvxA1 LEU 3 HG 0.06 0.09 -0.08 -0.04 1.64 1.67 3dvxA1 LEU 3 HD13 -0.25 0.01 -0.18 -0.04 0.93 0.47 3dvxA1 LEU 3 HD23 0.13 0.02 -0.02 -0.04 0.89 0.98 3dvxA1 THR 4 H 0.01 0.26 0.05 -0.55 8.28 8.06 3dvxA1 THR 4 HA 0.01 0.13 0.79 -0.75 4.39 4.57 3dvxA1 THR 4 HB -0.06 0.14 -0.03 -0.04 4.32 4.33 3dvxA1 THR 4 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.09 3dvxA1 GLU 5 H -0.10 0.15 0.16 -0.55 8.60 8.26 3dvxA1 GLU 5 HA -1.17 0.05 0.46 -0.75 4.29 2.87 3dvxA1 GLU 5 HB2 -0.21 0.03 0.14 -0.04 2.09 2.01 3dvxA1 GLU 5 HB3 -0.18 0.03 0.04 -0.04 1.99 1.84 3dvxA1 GLU 5 HG2 -0.36 -0.08 0.22 -0.04 2.34 2.08 3dvxA1 GLU 5 HG3 -0.56 -0.00 0.02 -0.04 2.34 1.76 3dvxA1 GLY 6 H -0.37 0.47 0.34 -0.55 8.43 8.33 3dvxA1 GLY 6 HA2 -0.13 0.01 0.32 -0.51 4.01 3.71 3dvxA1 GLY 6 HA3 -0.11 0.04 0.41 -0.51 4.01 3.84 3dvxA1 GLU 7 H -0.20 -0.07 -0.38 -0.55 8.60 7.41 3dvxA1 GLU 7 HA -0.07 0.15 0.81 -0.75 4.29 4.42 3dvxA1 GLU 7 HB2 -0.09 0.11 -0.27 -0.04 2.09 1.80 3dvxA1 GLU 7 HB3 -0.07 0.02 0.13 -0.04 1.99 2.03 3dvxA1 GLU 7 HG2 -0.06 -0.03 -0.06 -0.04 2.34 2.14 3dvxA1 GLU 7 HG3 -0.06 0.02 0.03 -0.04 2.34 2.28 3dvxA1 ASP 8 H -0.06 0.52 0.26 -0.55 8.40 8.57 3dvxA1 ASP 8 HA 0.00 0.18 0.74 -0.75 4.63 4.80 3dvxA1 ASP 8 HB2 0.28 -0.02 0.03 -0.04 2.71 2.95 3dvxA1 ASP 8 HB3 0.12 0.00 0.10 -0.04 2.70 2.88 3dvxA1 TYR 9 H -0.20 0.05 0.13 -0.55 8.29 7.72 3dvxA1 TYR 9 HA -0.05 0.26 0.84 -0.75 4.56 4.86 3dvxA1 TYR 9 HB2 0.01 0.10 -0.03 -0.04 3.06 3.10 3dvxA1 TYR 9 HB3 -0.07 0.00 -0.36 -0.04 2.98 2.51 3dvxA1 TYR 9 HD2 0.04 -0.01 -0.32 -0.04 7.15 6.82 3dvxA1 TYR 9 HE2 -0.03 0.06 -0.34 -0.04 6.85 6.49 3dvxA1 LEU 10 H 0.18 0.59 0.28 -0.55 8.37 8.87 3dvxA1 LEU 10 HA -0.07 0.04 0.90 -0.75 4.35 4.46 3dvxA1 LEU 10 HB2 0.05 -0.00 -0.00 -0.04 1.64 1.65 3dvxA1 LEU 10 HB3 0.02 0.08 -0.04 -0.04 1.64 1.65 3dvxA1 LEU 10 HG -0.02 -0.07 -0.42 -0.04 1.64 1.09 3dvxA1 LEU 10 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 3dvxA1 LEU 10 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.73 3dvxA1 VAL 11 H 0.08 0.12 0.13 -0.55 8.24 8.02 3dvxA1 VAL 11 HA 0.24 0.29 0.72 -0.75 4.13 4.62 3dvxA1 VAL 11 HB 0.09 -0.02 0.15 -0.04 2.12 2.29 3dvxA1 VAL 11 HG13 0.03 0.07 0.01 -0.04 0.97 1.04 3dvxA1 VAL 11 HG23 0.30 -0.03 0.05 -0.04 0.95 1.23 3dvxA1 LEU 12 H 0.03 0.34 0.13 -0.55 8.37 8.33 3dvxA1 LEU 12 HA 0.05 -0.04 0.14 -0.75 4.35 3.74 3dvxA1 LEU 12 HB2 0.00 0.04 -0.07 -0.04 1.64 1.57 3dvxA1 LEU 12 HB3 0.05 -0.08 -0.20 -0.04 1.64 1.36 3dvxA1 LEU 12 HG 0.06 -0.03 -0.11 -0.04 1.64 1.51 3dvxA1 LEU 12 HD13 0.01 0.11 -0.38 -0.04 0.93 0.62 3dvxA1 LEU 12 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 3dvxA1 ASP 13 H 0.04 0.08 0.13 -0.55 8.40 8.10 3dvxA1 ASP 13 HA 0.03 0.07 0.61 -0.75 4.63 4.58 3dvxA1 ASP 13 HB2 0.04 0.05 -0.00 -0.04 2.71 2.75 3dvxA1 ASP 13 HB3 0.03 -0.01 0.13 -0.04 2.70 2.81 3dvxA1 LYS 14 H 0.08 0.08 -0.17 -0.55 8.42 7.86 3dvxA1 LYS 14 HA 0.07 0.19 0.70 -0.75 4.32 4.53 3dvxA1 LYS 14 HB2 0.06 -0.00 -0.09 -0.04 1.87 1.79 3dvxA1 LYS 14 HB3 0.10 -0.07 0.05 -0.04 1.79 1.82 3dvxA1 LYS 14 HG2 0.32 0.00 0.05 -0.04 1.46 1.79 3dvxA1 LYS 14 HG3 0.22 0.10 -0.12 -0.04 1.46 1.62 3dvxA1 LYS 14 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3dvxA1 LYS 14 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 3dvxA1 LYS 14 HE2 -0.21 0.14 0.10 -0.04 2.99 2.98 3dvxA1 LYS 14 HE3 -0.61 -0.02 -0.04 -0.04 2.99 2.28 3dvxA1 PRO 15 HA -0.03 0.11 0.33 -0.51 4.44 4.33 3dvxA1 PRO 15 HB2 0.00 -0.03 -0.12 -0.04 2.28 2.09 3dvxA1 PRO 15 HB3 -0.05 0.01 -0.16 -0.04 2.02 1.79 3dvxA1 PRO 15 HG2 -0.01 0.00 -0.01 -0.04 2.03 1.97 3dvxA1 PRO 15 HG3 -0.04 0.03 -0.05 -0.04 2.03 1.94 3dvxA1 PRO 15 HD2 0.04 0.07 0.15 -0.04 3.68 3.90 3dvxA1 PRO 15 HD3 0.03 0.33 -0.16 -0.04 3.65 3.81 3dvxA1 ILE 16 H -0.14 0.31 0.20 -0.55 8.25 8.07 3dvxA1 ILE 16 HA -0.53 0.25 0.87 -0.75 4.18 4.02 3dvxA1 ILE 16 HB -0.18 -0.12 0.07 -0.04 1.89 1.62 3dvxA1 ILE 16 HG12 -0.29 -0.04 -0.05 -0.04 1.49 1.07 3dvxA1 ILE 16 HG13 -1.22 0.15 -0.09 -0.04 1.21 0.01 3dvxA1 ILE 16 HG23 -0.33 0.03 -0.09 -0.04 0.93 0.50 3dvxA1 ILE 16 HD13 -0.09 -0.04 -0.00 -0.04 0.88 0.71 3dvxA1 PRO 17 HA -0.00 -0.03 0.37 -0.51 4.44 4.27 3dvxA1 PRO 17 HB2 0.03 0.06 -0.06 -0.04 2.28 2.27 3dvxA1 PRO 17 HB3 0.03 -0.00 0.04 -0.04 2.02 2.05 3dvxA1 PRO 17 HG2 0.10 0.01 0.04 -0.04 2.03 2.14 3dvxA1 PRO 17 HG3 0.09 0.04 0.03 -0.04 2.03 2.15 3dvxA1 PRO 17 HD2 0.02 0.05 0.18 -0.04 3.68 3.90 3dvxA1 PRO 17 HD3 0.11 0.35 0.17 -0.04 3.65 4.24 3dvxA1 GLN 18 H 0.01 0.07 0.14 -0.55 8.47 8.14 3dvxA1 GLN 18 HA 0.02 0.06 0.47 -0.75 4.36 4.15 3dvxA1 GLN 18 HB2 0.06 0.03 -0.00 -0.04 2.15 2.20 3dvxA1 GLN 18 HB3 0.15 -0.04 0.08 -0.04 2.02 2.17 3dvxA1 GLN 18 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 3dvxA1 GLN 18 HG3 -0.00 0.05 0.01 -0.04 2.39 2.40 3dvxA1 GLN 18 HE21 0.11 0.39 0.24 -0.04 6.97 7.67 3dvxA1 GLN 18 HE22 0.12 0.20 0.16 -0.04 7.69 8.13 3dvxA1 GLU 19 H 0.12 0.12 0.08 -0.55 8.60 8.38 3dvxA1 GLU 19 HA 0.03 0.18 0.64 -0.75 4.29 4.38 3dvxA1 GLU 19 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 3dvxA1 GLU 19 HB3 0.04 0.02 0.05 -0.04 1.99 2.07 3dvxA1 GLU 19 HG2 0.23 -0.06 -0.04 -0.04 2.34 2.43 3dvxA1 GLU 19 HG3 0.02 0.02 -0.13 -0.04 2.34 2.21 3dvxA1 GLN 20 H 0.12 0.05 -0.45 -0.55 8.47 7.65 3dvxA1 GLN 20 HA -0.02 0.08 0.47 -0.75 4.36 4.13 3dvxA1 GLN 20 HB2 -0.19 -0.07 -0.05 -0.04 2.15 1.80 3dvxA1 GLN 20 HB3 -0.13 0.16 -0.04 -0.04 2.02 1.97 3dvxA1 GLN 20 HG2 -0.15 0.02 0.04 -0.04 2.40 2.27 3dvxA1 GLN 20 HG3 -0.17 0.02 -0.61 -0.04 2.39 1.59 3dvxA1 GLN 20 HE21 -0.62 0.01 -0.11 -0.04 6.97 6.21 3dvxA1 GLN 20 HE22 -0.36 -0.03 -0.15 -0.04 7.69 7.11 3dvxA1 SER 21 H 0.00 0.11 0.04 -0.55 8.46 8.07 3dvxA1 SER 21 HA 0.03 0.11 0.68 -0.75 4.49 4.55 3dvxA1 GLY 22 H 0.02 0.13 0.07 -0.55 8.43 8.11 3dvxA1 GLY 22 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 3dvxA1 GLY 22 HA3 0.00 0.11 0.37 -0.51 4.01 3.98 3dvxA1 LYS 23 H 0.06 0.27 -0.66 -0.55 8.42 7.53 3dvxA1 LYS 23 HA 0.07 0.23 0.80 -0.75 4.32 4.67 3dvxA1 LYS 23 HB2 0.09 -0.10 -0.20 -0.04 1.87 1.62 3dvxA1 LYS 23 HB3 0.18 0.11 -0.30 -0.04 1.79 1.73 3dvxA1 LYS 23 HG2 0.02 0.06 -0.06 -0.04 1.46 1.44 3dvxA1 LYS 23 HG3 -0.01 -0.11 -0.51 -0.04 1.46 0.79 3dvxA1 LYS 23 HD2 -0.10 -0.07 -0.12 -0.04 1.69 1.37 3dvxA1 LYS 23 HD3 -0.20 -0.07 -0.20 -0.04 1.68 1.17 3dvxA1 LYS 23 HE2 0.03 0.02 -0.23 -0.04 2.99 2.77 3dvxA1 LYS 23 HE3 -0.01 0.05 0.07 -0.04 2.99 3.06 3dvxA1 ILE 24 H 0.09 0.60 0.30 -0.55 8.25 8.69 3dvxA1 ILE 24 HA 0.03 0.02 0.54 -0.75 4.18 4.02 3dvxA1 ILE 24 HB 0.02 -0.02 0.17 -0.04 1.89 2.01 3dvxA1 ILE 24 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.38 3dvxA1 ILE 24 HG13 0.03 0.03 -0.01 -0.04 1.21 1.23 3dvxA1 ILE 24 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 3dvxA1 ILE 24 HD13 0.01 0.03 -0.01 -0.04 0.88 0.87 3dvxA1 GLU 25 H -0.06 0.12 0.27 -0.55 8.60 8.38 3dvxA1 GLU 25 HA -1.04 0.20 0.64 -0.75 4.29 3.33 3dvxA1 GLU 25 HB2 -0.16 0.07 0.07 -0.04 2.09 2.02 3dvxA1 GLU 25 HB3 -0.14 -0.11 0.18 -0.04 1.99 1.88 3dvxA1 GLU 25 HG2 -0.23 -0.05 -0.41 -0.04 2.34 1.61 3dvxA1 GLU 25 HG3 -0.58 0.11 -0.18 -0.04 2.34 1.65 3dvxA1 VAL 26 H -0.42 0.84 0.43 -0.55 8.24 8.54 3dvxA1 VAL 26 HA -0.10 0.06 1.04 -0.75 4.13 4.37 3dvxA1 VAL 26 HB -0.11 0.03 0.23 -0.04 2.12 2.23 3dvxA1 VAL 26 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 3dvxA1 VAL 26 HG23 -0.08 0.01 -0.06 -0.04 0.95 0.78 3dvxA1 LEU 27 H -0.06 0.60 0.28 -0.55 8.37 8.64 3dvxA1 LEU 27 HA -0.15 0.30 0.95 -0.75 4.35 4.69 3dvxA1 LEU 27 HB2 -0.14 -0.03 -0.06 -0.04 1.64 1.37 3dvxA1 LEU 27 HB3 -0.08 0.12 0.23 -0.04 1.64 1.87 3dvxA1 LEU 27 HG -0.26 -0.08 -0.24 -0.04 1.64 1.01 3dvxA1 LEU 27 HD13 -0.55 -0.00 -0.18 -0.04 0.93 0.16 3dvxA1 LEU 27 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 3dvxA1 GLU 28 H -0.13 0.65 0.43 -0.55 8.60 9.00 3dvxA1 GLU 28 HA 0.08 0.36 1.17 -0.75 4.29 5.14 3dvxA1 GLU 28 HB2 0.06 -0.01 -0.10 -0.04 2.09 1.99 3dvxA1 GLU 28 HB3 0.01 -0.07 0.11 -0.04 1.99 2.00 3dvxA1 GLU 28 HG2 0.21 0.18 -0.01 -0.04 2.34 2.68 3dvxA1 GLU 28 HG3 0.28 -0.06 -0.09 -0.04 2.34 2.43 3dvxA1 PHE 29 H 0.23 0.58 0.33 -0.55 8.34 8.93 3dvxA1 PHE 29 HA 0.02 0.37 0.96 -0.75 4.62 5.21 3dvxA1 PHE 29 HB2 0.05 -0.06 0.19 -0.04 3.15 3.28 3dvxA1 PHE 29 HB3 -0.08 -0.04 0.04 -0.04 3.06 2.94 3dvxA1 PHE 29 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 3dvxA1 PHE 29 HE2 -0.02 0.01 -0.18 -0.04 7.38 7.15 3dvxA1 PHE 29 HZ -0.03 0.06 -0.14 -0.04 7.32 7.16 3dvxA1 PHE 30 H -0.25 0.47 0.44 -0.55 8.34 8.44 3dvxA1 PHE 30 HA -0.10 -0.03 0.65 -0.75 4.62 4.39 3dvxA1 PHE 30 HB2 -0.04 -0.06 0.05 -0.04 3.15 3.05 3dvxA1 PHE 30 HB3 -0.02 0.10 -0.39 -0.04 3.06 2.70 3dvxA1 PHE 30 HD2 -0.25 0.07 -0.33 -0.04 7.28 6.72 3dvxA1 PHE 30 HE2 -0.81 -0.01 -0.37 -0.04 7.38 6.14 3dvxA1 PHE 30 HZ -0.28 0.05 -0.20 -0.04 7.32 6.85 3dvxA1 GLY 31 H -0.19 0.21 0.20 -0.55 8.43 8.11 3dvxA1 GLY 31 HA2 -2.05 0.25 0.51 -0.51 4.01 2.20 3dvxA1 GLY 31 HA3 -1.41 0.05 0.37 -0.51 4.01 2.50 3dvxA1 TYR 32 H -0.42 0.27 0.07 -0.55 8.29 7.66 3dvxA1 TYR 32 HA -0.34 0.11 0.48 -0.75 4.56 4.06 3dvxA1 TYR 32 HB2 -0.08 0.01 0.03 -0.04 3.06 2.97 3dvxA1 TYR 32 HB3 -0.18 0.04 0.04 -0.04 2.98 2.83 3dvxA1 TYR 32 HD2 -0.91 -0.03 -0.04 -0.04 7.15 6.12 3dvxA1 TYR 32 HE2 -0.28 0.14 -0.03 -0.04 6.85 6.64 3dvxA1 PHE 33 H -0.85 0.00 -0.38 -0.55 8.34 6.56 3dvxA1 PHE 33 HA 0.28 0.25 0.55 -0.75 4.62 4.95 3dvxA1 PHE 33 HB2 0.16 0.05 0.12 -0.04 3.15 3.44 3dvxA1 PHE 33 HB3 0.13 0.06 -0.02 -0.04 3.06 3.19 3dvxA1 PHE 33 HD2 0.15 0.02 -0.24 -0.04 7.28 7.17 3dvxA1 PHE 33 HE2 0.19 0.03 -0.07 -0.04 7.38 7.49 3dvxA1 PHE 33 HZ -0.10 0.06 -0.08 -0.04 7.32 7.16 3dvxA1 CYS 34 H 0.11 0.29 -0.54 -0.55 8.50 7.81 3dvxA1 CYS 34 HA 0.22 0.22 0.73 -0.75 4.58 5.00 3dvxA1 CYS 34 HB2 0.17 0.03 -0.04 -0.04 2.97 3.09 3dvxA1 CYS 34 HB3 0.06 0.11 0.21 -0.04 2.97 3.30 3dvxA1 VAL 35 H -0.18 0.29 0.18 -0.55 8.24 7.98 3dvxA1 VAL 35 HA -0.98 0.10 0.16 -0.75 4.13 2.66 3dvxA1 VAL 35 HB -0.37 0.08 0.15 -0.04 2.12 1.94 3dvxA1 VAL 35 HG13 -0.52 -0.01 -0.08 -0.04 0.97 0.32 3dvxA1 VAL 35 HG23 -0.48 0.02 0.03 -0.04 0.95 0.48 3dvxA1 HIS 36 H -0.26 0.07 -0.32 -0.55 8.41 7.36 3dvxA1 HIS 36 HA -0.21 0.11 0.54 -0.75 4.63 4.32 3dvxA1 HIS 36 HB2 -0.34 0.08 0.06 -0.04 3.26 3.02 3dvxA1 HIS 36 HB3 -1.15 0.01 0.08 -0.04 3.20 2.09 3dvxA1 HIS 36 HD2 0.06 0.06 0.05 -0.04 6.97 7.09 3dvxA1 HIS 36 HE1 0.14 0.03 0.00 -0.04 7.75 7.88 3dvxA1 CYS 37 H -0.08 0.15 -0.14 -0.55 8.50 7.89 3dvxA1 CYS 37 HA -0.04 0.08 0.54 -0.75 4.58 4.41 3dvxA1 CYS 37 HB2 0.18 0.16 0.22 -0.04 2.97 3.49 3dvxA1 CYS 37 HB3 0.24 0.03 -0.01 -0.04 2.97 3.19 3dvxA1 HIS 38 H -0.15 0.55 -0.05 -0.55 8.41 8.22 3dvxA1 HIS 38 HA -1.43 0.01 0.35 -0.75 4.63 2.82 3dvxA1 HIS 38 HB2 -0.26 0.03 -0.01 -0.04 3.26 2.98 3dvxA1 HIS 38 HB3 -0.64 0.14 0.05 -0.04 3.20 2.71 3dvxA1 HIS 38 HD2 -0.51 0.00 -0.07 -0.04 6.97 6.35 3dvxA1 HIS 38 HE1 0.06 0.01 -0.06 -0.04 7.75 7.72 3dvxA1 HIS 39 H -0.34 0.35 -0.31 -0.55 8.41 7.56 3dvxA1 HIS 39 HA -0.35 0.09 0.46 -0.75 4.63 4.07 3dvxA1 HIS 39 HB2 -0.12 0.02 0.17 -0.04 3.26 3.29 3dvxA1 HIS 39 HB3 -0.08 -0.06 0.03 -0.04 3.20 3.05 3dvxA1 HIS 39 HD2 -0.09 -0.08 -0.03 -0.04 6.97 6.72 3dvxA1 HIS 39 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 3dvxA1 PHE 40 H -0.04 0.40 -0.24 -0.55 8.34 7.91 3dvxA1 PHE 40 HA -0.08 -0.01 0.40 -0.75 4.62 4.17 3dvxA1 PHE 40 HB2 -0.32 -0.05 0.13 -0.04 3.15 2.88 3dvxA1 PHE 40 HB3 -0.28 0.11 0.21 -0.04 3.06 3.05 3dvxA1 PHE 40 HD2 -0.06 -0.02 -0.10 -0.04 7.28 7.06 3dvxA1 PHE 40 HE2 0.10 0.05 -0.09 -0.04 7.38 7.40 3dvxA1 PHE 40 HZ 0.19 0.02 -0.11 -0.04 7.32 7.37 3dvxA1 ASP 41 H -0.29 0.40 -0.40 -0.55 8.40 7.56 3dvxA1 ASP 41 HA -0.34 -0.05 0.23 -0.75 4.63 3.71 3dvxA1 ASP 41 HB2 -0.55 0.07 -0.02 -0.04 2.71 2.18 3dvxA1 ASP 41 HB3 -0.47 0.19 0.07 -0.04 2.70 2.45 3dvxA1 PRO 42 HA -0.09 0.05 0.50 -0.51 4.44 4.39 3dvxA1 PRO 42 HB2 -0.09 0.03 -0.01 -0.04 2.28 2.17 3dvxA1 PRO 42 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 3dvxA1 PRO 42 HG2 -0.11 0.10 0.08 -0.04 2.03 2.05 3dvxA1 PRO 42 HG3 -0.10 0.01 0.07 -0.04 2.03 1.98 3dvxA1 PRO 42 HD2 -0.21 0.22 -0.25 -0.04 3.68 3.40 3dvxA1 PRO 42 HD3 -0.24 0.15 0.09 -0.04 3.65 3.61 3dvxA1 LEU 43 H -0.19 0.27 -0.36 -0.55 8.37 7.55 3dvxA1 LEU 43 HA -0.10 0.04 0.39 -0.75 4.35 3.93 3dvxA1 LEU 43 HB2 -0.21 0.18 0.10 -0.04 1.64 1.68 3dvxA1 LEU 43 HB3 -0.08 -0.04 0.00 -0.04 1.64 1.48 3dvxA1 LEU 43 HG 0.03 -0.01 0.05 -0.04 1.64 1.67 3dvxA1 LEU 43 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 3dvxA1 LEU 43 HD23 0.09 0.02 0.02 -0.04 0.89 0.98 3dvxA1 LEU 44 H -0.46 0.41 -0.19 -0.55 8.37 7.57 3dvxA1 LEU 44 HA -0.30 0.04 0.44 -0.75 4.35 3.78 3dvxA1 LEU 44 HB2 -1.13 0.04 -0.00 -0.04 1.64 0.51 3dvxA1 LEU 44 HB3 -0.41 0.06 0.07 -0.04 1.64 1.33 3dvxA1 LEU 44 HG -0.14 -0.01 -0.25 -0.04 1.64 1.20 3dvxA1 LEU 44 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3dvxA1 LEU 44 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.68 3dvxA1 LEU 45 H -0.15 0.61 0.00 -0.55 8.37 8.28 3dvxA1 LEU 45 HA 0.07 0.02 0.51 -0.75 4.35 4.19 3dvxA1 LEU 45 HB2 -0.01 0.13 0.11 -0.04 1.64 1.84 3dvxA1 LEU 45 HB3 0.20 -0.03 -0.01 -0.04 1.64 1.76 3dvxA1 LEU 45 HG -0.06 0.08 0.01 -0.04 1.64 1.62 3dvxA1 LEU 45 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 3dvxA1 LEU 45 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 3dvxA1 LYS 46 H -0.08 0.45 -0.24 -0.55 8.42 7.99 3dvxA1 LYS 46 HA -0.09 0.03 0.42 -0.75 4.32 3.93 3dvxA1 LYS 46 HB2 -0.07 0.06 0.11 -0.04 1.87 1.94 3dvxA1 LYS 46 HB3 -0.07 0.09 0.14 -0.04 1.79 1.91 3dvxA1 LYS 46 HG2 -0.04 0.01 -0.19 -0.04 1.46 1.19 3dvxA1 LYS 46 HG3 -0.06 -0.02 -0.00 -0.04 1.46 1.34 3dvxA1 LYS 46 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3dvxA1 LYS 46 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.58 3dvxA1 LYS 46 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 3dvxA1 LYS 46 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 3dvxA1 LEU 47 H -0.08 0.46 -0.15 -0.55 8.37 8.06 3dvxA1 LEU 47 HA -0.06 0.02 0.41 -0.75 4.35 3.95 3dvxA1 LEU 47 HB2 -0.07 -0.04 0.10 -0.04 1.64 1.59 3dvxA1 LEU 47 HB3 -0.07 0.12 0.17 -0.04 1.64 1.82 3dvxA1 LEU 47 HG -0.05 0.04 -0.46 -0.04 1.64 1.14 3dvxA1 LEU 47 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 3dvxA1 LEU 47 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3dvxA1 GLY 48 H -0.03 0.49 -0.26 -0.55 8.43 8.09 3dvxA1 GLY 48 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 3dvxA1 GLY 48 HA3 0.07 -0.01 0.32 -0.51 4.01 3.87 3dvxA1 LYS 49 H -0.02 0.70 -0.05 -0.55 8.42 8.50 3dvxA1 LYS 49 HA -0.01 0.00 0.36 -0.75 4.32 3.92 3dvxA1 LYS 49 HB2 -0.18 0.10 0.16 -0.04 1.87 1.91 3dvxA1 LYS 49 HB3 -0.17 -0.04 0.03 -0.04 1.79 1.56 3dvxA1 LYS 49 HG2 -0.51 -0.04 0.05 -0.04 1.46 0.92 3dvxA1 LYS 49 HG3 -0.70 -0.05 0.04 -0.04 1.46 0.71 3dvxA1 LYS 49 HD2 -1.89 -0.10 -0.01 -0.04 1.69 -0.35 3dvxA1 LYS 49 HD3 -0.44 0.07 -0.08 -0.04 1.68 1.19 3dvxA1 LYS 49 HE2 -0.26 0.01 -0.01 -0.04 2.99 2.68 3dvxA1 LYS 49 HE3 -0.40 -0.01 0.00 -0.04 2.99 2.55 3dvxA1 ALA 50 H -0.04 0.32 -0.54 -0.55 8.40 7.59 3dvxA1 ALA 50 HA -0.03 0.08 0.66 -0.75 4.34 4.29 3dvxA1 ALA 50 HB3 -0.04 -0.04 0.06 -0.04 1.41 1.35 3dvxA1 LEU 51 H -0.00 0.41 -0.27 -0.55 8.37 7.96 3dvxA1 LEU 51 HA -0.02 -0.06 0.36 -0.75 4.35 3.88 3dvxA1 LEU 51 HB2 0.01 0.20 0.19 -0.04 1.64 2.00 3dvxA1 LEU 51 HB3 0.03 0.16 -0.07 -0.04 1.64 1.72 3dvxA1 LEU 51 HG -0.00 -0.06 -0.08 -0.04 1.64 1.46 3dvxA1 LEU 51 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3dvxA1 LEU 51 HD23 -0.02 -0.04 -0.29 -0.04 0.89 0.50 3dvxA1 PRO 52 HA 0.00 0.15 0.49 -0.51 4.44 4.56 3dvxA1 PRO 52 HB2 0.01 -0.19 0.09 -0.04 2.28 2.14 3dvxA1 PRO 52 HB3 0.00 0.04 0.17 -0.04 2.02 2.20 3dvxA1 PRO 52 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 3dvxA1 PRO 52 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 3dvxA1 PRO 52 HD2 -0.00 0.02 0.16 -0.04 3.68 3.82 3dvxA1 PRO 52 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 3dvxA1 SER 53 H 0.01 0.09 0.18 -0.55 8.46 8.19 3dvxA1 SER 53 HA 0.02 0.24 0.42 -0.75 4.49 4.42 3dvxA1 SER 53 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 3dvxA1 SER 53 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 3dvxA1 ASP 54 H 0.02 -0.02 -0.29 -0.55 8.40 7.57 3dvxA1 ASP 54 HA 0.03 0.23 0.83 -0.75 4.63 4.97 3dvxA1 ASP 54 HB2 0.03 0.03 0.18 -0.04 2.71 2.91 3dvxA1 ASP 54 HB3 0.02 -0.02 0.06 -0.04 2.70 2.72 3dvxA1 ALA 55 H 0.06 0.35 -0.27 -0.55 8.40 7.99 3dvxA1 ALA 55 HA 0.14 0.16 0.86 -0.75 4.34 4.75 3dvxA1 ALA 55 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 3dvxA1 TYR 56 H -0.07 0.48 0.28 -0.55 8.29 8.43 3dvxA1 TYR 56 HA -0.00 0.20 0.67 -0.75 4.56 4.67 3dvxA1 TYR 56 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 3dvxA1 TYR 56 HB3 -0.01 0.12 -0.28 -0.04 2.98 2.78 3dvxA1 TYR 56 HD2 -0.02 0.07 -0.37 -0.04 7.15 6.80 3dvxA1 TYR 56 HE2 -0.02 0.10 -0.29 -0.04 6.85 6.59 3dvxA1 LEU 57 H 0.09 0.20 0.18 -0.55 8.37 8.30 3dvxA1 LEU 57 HA -0.12 0.21 1.04 -0.75 4.35 4.73 3dvxA1 LEU 57 HB2 -0.01 0.01 0.07 -0.04 1.64 1.66 3dvxA1 LEU 57 HB3 0.01 -0.02 0.11 -0.04 1.64 1.69 3dvxA1 LEU 57 HG -0.06 -0.03 -0.35 -0.04 1.64 1.16 3dvxA1 LEU 57 HD13 -0.06 0.04 -0.05 -0.04 0.93 0.82 3dvxA1 LEU 57 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.67 3dvxA1 ARG 58 H -0.13 0.82 0.42 -0.55 8.46 9.01 3dvxA1 ARG 58 HA -0.00 0.13 0.78 -0.75 4.34 4.49 3dvxA1 ARG 58 HB2 0.07 0.04 -0.09 -0.04 1.90 1.88 3dvxA1 ARG 58 HB3 -0.14 0.00 0.01 -0.04 1.80 1.63 3dvxA1 ARG 58 HG2 -0.10 -0.03 -0.42 -0.04 1.67 1.07 3dvxA1 ARG 58 HG3 -0.01 0.05 -0.04 -0.04 1.67 1.63 3dvxA1 ARG 58 HD2 0.04 -0.07 -0.06 -0.04 3.22 3.09 3dvxA1 ARG 58 HD3 -0.10 -0.05 -0.12 -0.04 3.22 2.92 3dvxA1 THR 59 H -0.03 0.25 0.14 -0.55 8.28 8.09 3dvxA1 THR 59 HA -0.06 0.22 1.12 -0.75 4.39 4.91 3dvxA1 THR 59 HB -0.02 0.05 -0.02 -0.04 4.32 4.29 3dvxA1 THR 59 HG23 -0.12 -0.02 -0.26 -0.04 1.22 0.78 3dvxA1 GLU 60 H -0.07 0.77 0.38 -0.55 8.60 9.12 3dvxA1 GLU 60 HA -0.04 0.20 0.86 -0.75 4.29 4.56 3dvxA1 GLU 60 HB2 -0.60 -0.07 -0.05 -0.04 2.09 1.33 3dvxA1 GLU 60 HB3 -0.06 0.06 -0.07 -0.04 1.99 1.88 3dvxA1 GLU 60 HG2 -0.25 -0.13 -0.51 -0.04 2.34 1.41 3dvxA1 GLU 60 HG3 -0.23 0.02 -0.17 -0.04 2.34 1.91 3dvxA1 HIS 61 H -0.13 0.29 0.08 -0.55 8.41 8.10 3dvxA1 HIS 61 HA -1.08 0.19 0.94 -0.75 4.63 3.93 3dvxA1 HIS 61 HB2 -0.84 -0.03 -0.06 -0.04 3.26 2.29 3dvxA1 HIS 61 HB3 -0.43 0.08 0.16 -0.04 3.20 2.97 3dvxA1 HIS 61 HD2 -1.57 0.02 -0.14 -0.04 6.97 5.24 3dvxA1 HIS 61 HE1 -0.34 -0.04 0.01 -0.04 7.75 7.33 3dvxA1 VAL 62 H -0.60 0.31 0.27 -0.55 8.24 7.67 3dvxA1 VAL 62 HA -0.27 0.02 0.23 -0.75 4.13 3.35 3dvxA1 VAL 62 HB -1.27 0.08 -0.08 -0.04 2.12 0.81 3dvxA1 VAL 62 HG13 -0.35 -0.01 -0.09 -0.04 0.97 0.48 3dvxA1 VAL 62 HG23 -1.19 -0.01 -0.18 -0.04 0.95 -0.48 3dvxA1 VAL 63 H -0.25 0.20 0.18 -0.55 8.24 7.81 3dvxA1 VAL 63 HA -0.07 0.06 0.79 -0.75 4.13 4.15 3dvxA1 VAL 63 HB -0.04 -0.01 0.25 -0.04 2.12 2.28 3dvxA1 VAL 63 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 3dvxA1 VAL 63 HG23 -0.08 0.06 0.05 -0.04 0.95 0.94 3dvxA1 TRP 64 H 0.14 0.10 0.04 -0.55 7.97 7.70 3dvxA1 TRP 64 HA 0.02 0.25 0.84 -0.75 4.62 4.97 3dvxA1 TRP 64 HB2 0.03 -0.04 -0.03 -0.04 3.23 3.15 3dvxA1 TRP 64 HB3 0.00 0.02 0.04 -0.04 3.23 3.25 3dvxA1 TRP 64 HD1 0.01 0.06 -0.03 -0.04 7.22 7.22 3dvxA1 TRP 64 HE1 -0.01 0.76 0.16 -0.04 10.20 11.06 3dvxA1 TRP 64 HE3 0.06 -0.01 -0.10 -0.04 7.59 7.50 3dvxA1 TRP 64 HZ2 0.03 -0.09 -0.48 -0.04 7.44 6.86 3dvxA1 TRP 64 HZ3 0.27 -0.05 -0.12 -0.04 7.13 7.19 3dvxA1 TRP 64 HH2 0.12 -0.16 -0.24 -0.04 7.19 6.87 3dvxA1 GLN 65 H 0.15 0.07 -0.03 -0.55 8.47 8.11 3dvxA1 GLN 65 HA 0.08 0.22 0.57 -0.75 4.36 4.48 3dvxA1 GLN 65 HB2 0.05 -0.05 0.07 -0.04 2.15 2.17 3dvxA1 GLN 65 HB3 0.08 0.16 -0.00 -0.04 2.02 2.22 3dvxA1 GLN 65 HG2 0.11 -0.03 -0.09 -0.04 2.40 2.35 3dvxA1 GLN 65 HG3 0.07 -0.03 0.13 -0.04 2.39 2.52 3dvxA1 GLN 65 HE21 -0.03 0.03 -0.00 -0.04 6.97 6.93 3dvxA1 GLN 65 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 3dvxA1 PRO 66 HA 0.02 0.09 0.44 -0.51 4.44 4.48 3dvxA1 PRO 66 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.22 3dvxA1 PRO 66 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 3dvxA1 PRO 66 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 3dvxA1 PRO 66 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 3dvxA1 PRO 66 HD2 0.05 0.16 0.12 -0.04 3.68 3.97 3dvxA1 PRO 66 HD3 0.04 0.17 -0.01 -0.04 3.65 3.82 3dvxA1 GLU 67 H 0.02 -0.00 -0.48 -0.55 8.60 7.60 3dvxA1 GLU 67 HA 0.01 0.06 0.22 -0.75 4.29 3.82 3dvxA1 GLU 67 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 3dvxA1 GLU 67 HB3 0.01 -0.02 0.11 -0.04 1.99 2.06 3dvxA1 GLU 67 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 3dvxA1 GLU 67 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 3dvxA1 LEU 69 HA -0.07 0.00 0.29 -0.75 4.35 3.82 3dvxA1 LEU 69 HB2 -0.02 0.25 0.12 -0.04 1.64 1.95 3dvxA1 LEU 69 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 3dvxA1 LEU 69 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 3dvxA1 LEU 69 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3dvxA1 LEU 69 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 3dvxA1 GLY 70 H -0.03 0.31 0.45 -0.55 8.43 8.62 3dvxA1 GLY 70 HA2 -0.08 0.07 0.55 -0.51 4.01 4.03 3dvxA1 GLY 70 HA3 -0.01 0.18 0.54 -0.51 4.01 4.21 3dvxA1 LEU 71 H -0.08 0.16 -0.10 -0.55 8.37 7.81 3dvxA1 LEU 71 HA -0.06 0.08 0.49 -0.75 4.35 4.10 3dvxA1 LEU 71 HB2 -0.20 0.06 0.03 -0.04 1.64 1.48 3dvxA1 LEU 71 HB3 -0.32 -0.05 -0.03 -0.04 1.64 1.19 3dvxA1 LEU 71 HG 0.06 0.00 -0.00 -0.04 1.64 1.66 3dvxA1 LEU 71 HD13 0.34 -0.01 -0.03 -0.04 0.93 1.18 3dvxA1 LEU 71 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 3dvxA1 ALA 72 H -0.33 0.09 -0.30 -0.55 8.40 7.31 3dvxA1 ALA 72 HA -0.58 -0.03 0.43 -0.75 4.34 3.40 3dvxA1 ALA 72 HB3 -0.18 0.09 0.13 -0.04 1.41 1.40 3dvxA1 ARG 73 H -0.20 0.17 -0.51 -0.55 8.46 7.38 3dvxA1 ARG 73 HA -0.17 0.10 0.46 -0.75 4.34 3.98 3dvxA1 ARG 73 HB2 -0.20 -0.01 0.04 -0.04 1.90 1.70 3dvxA1 ARG 73 HB3 -0.26 0.11 0.23 -0.04 1.80 1.85 3dvxA1 ARG 73 HG2 -0.99 -0.02 0.11 -0.04 1.67 0.72 3dvxA1 ARG 73 HG3 -0.37 -0.04 -0.00 -0.04 1.67 1.22 3dvxA1 ARG 73 HD2 -0.21 -0.04 -0.01 -0.04 3.22 2.93 3dvxA1 ARG 73 HD3 -0.42 -0.03 0.03 -0.04 3.22 2.76 3dvxA1 ALA 75 HA 0.24 -0.15 0.24 -0.75 4.34 3.92 3dvxA1 ALA 75 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 3dvxA1 ALA 76 H -0.06 0.42 -1.28 -0.55 8.40 6.94 3dvxA1 ALA 76 HA -0.01 -0.02 0.47 -0.75 4.34 4.03 3dvxA1 ALA 76 HB3 -0.07 0.07 0.13 -0.04 1.41 1.50 3dvxA1 ALA 77 H -0.02 0.69 0.32 -0.55 8.40 8.84 3dvxA1 ALA 77 HA 0.04 0.06 0.28 -0.75 4.34 3.96 3dvxA1 ALA 77 HB3 0.15 0.03 0.02 -0.04 1.41 1.56 3dvxA1 VAL 78 H 0.08 0.18 -0.24 -0.55 8.24 7.72 3dvxA1 VAL 78 HA 0.02 -0.02 0.16 -0.75 4.13 3.52 3dvxA1 VAL 78 HB 0.09 0.23 0.02 -0.04 2.12 2.42 3dvxA1 VAL 78 HG13 -0.02 -0.02 -0.33 -0.04 0.97 0.56 3dvxA1 VAL 78 HG23 0.06 -0.00 -0.06 -0.04 0.95 0.90 3dvxA1 ASN 79 H 0.02 0.48 -0.49 -0.55 8.53 8.00 3dvxA1 ASN 79 HA -0.04 -0.09 0.50 -0.75 4.76 4.38 3dvxA1 ASN 79 HB2 -0.01 -0.08 0.05 -0.04 2.88 2.80 3dvxA1 ASN 79 HB3 0.01 0.24 0.18 -0.04 2.79 3.18 3dvxA1 ASN 79 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.91 3dvxA1 ASN 79 HD22 -0.00 0.05 0.03 -0.04 7.74 7.77 3dvxA1 LEU 80 H 0.00 0.80 0.19 -0.55 8.37 8.81 3dvxA1 LEU 80 HA -0.00 -0.01 0.52 -0.75 4.35 4.11 3dvxA1 LEU 80 HB2 0.00 0.35 0.19 -0.04 1.64 2.13 3dvxA1 LEU 80 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.53 3dvxA1 LEU 80 HG -0.00 -0.08 0.02 -0.04 1.64 1.54 3dvxA1 LEU 80 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.92 3dvxA1 LEU 80 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 3dvxA1 SER 81 H 0.01 0.51 -0.53 -0.55 8.46 7.91 3dvxA1 SER 81 HA 0.02 0.09 0.38 -0.75 4.49 4.22 3dvxA1 SER 81 HB2 0.05 -0.07 -0.10 -0.04 3.95 3.78 3dvxA1 SER 81 HB3 0.05 0.07 -0.08 -0.04 3.93 3.93 3dvxA1 GLY 82 H -0.02 0.56 -0.35 -0.55 8.43 8.07 3dvxA1 GLY 82 HA2 -0.04 0.03 0.36 -0.51 4.01 3.85 3dvxA1 GLY 82 HA3 -0.01 0.08 0.55 -0.51 4.01 4.12 3dvxA1 LEU 83 H -0.04 0.59 -0.04 -0.55 8.37 8.34 3dvxA1 LEU 83 HA -0.03 0.19 0.75 -0.75 4.35 4.51 3dvxA1 LEU 83 HB2 -0.05 0.12 0.00 -0.04 1.64 1.67 3dvxA1 LEU 83 HB3 -0.17 -0.17 0.13 -0.04 1.64 1.39 3dvxA1 LEU 83 HG 0.03 0.22 -0.29 -0.04 1.64 1.56 3dvxA1 LEU 83 HD13 0.13 -0.03 -0.10 -0.04 0.93 0.89 3dvxA1 LEU 83 HD23 0.05 0.02 -0.07 -0.04 0.89 0.83 3dvxA1 LYS 84 H -0.15 0.23 -0.26 -0.55 8.42 7.67 3dvxA1 LYS 84 HA -0.10 0.02 0.26 -0.75 4.32 3.74 3dvxA1 LYS 84 HB2 -0.23 0.07 0.04 -0.04 1.87 1.72 3dvxA1 LYS 84 HB3 -0.52 0.02 0.04 -0.04 1.79 1.29 3dvxA1 LYS 84 HG2 -0.15 -0.02 -0.11 -0.04 1.46 1.13 3dvxA1 LYS 84 HG3 -0.10 -0.02 -0.06 -0.04 1.46 1.24 3dvxA1 LYS 84 HD2 -0.22 0.05 -0.06 -0.04 1.69 1.41 3dvxA1 LYS 84 HD3 -0.15 -0.02 -0.10 -0.04 1.68 1.37 3dvxA1 LYS 84 HE2 -0.05 0.01 -0.07 -0.04 2.99 2.84 3dvxA1 LYS 84 HE3 -0.10 0.02 -0.03 -0.04 2.99 2.84 3dvxA1 TYR 85 H -0.32 0.18 -0.11 -0.55 8.29 7.49 3dvxA1 TYR 85 HA -0.03 0.05 0.26 -0.75 4.56 4.09 3dvxA1 TYR 85 HB2 -0.01 0.03 0.02 -0.04 3.06 3.06 3dvxA1 TYR 85 HB3 -0.01 0.04 0.04 -0.04 2.98 3.00 3dvxA1 TYR 85 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.08 3dvxA1 TYR 85 HE2 -0.03 0.03 0.02 -0.04 6.85 6.83 3dvxA1 GLN 86 H -0.00 0.07 -0.53 -0.55 8.47 7.46 3dvxA1 GLN 86 HA 0.05 0.16 0.68 -0.75 4.36 4.50 3dvxA1 GLN 86 HB2 -0.05 -0.02 0.11 -0.04 2.15 2.15 3dvxA1 GLN 86 HB3 -0.05 -0.04 -0.10 -0.04 2.02 1.79 3dvxA1 GLN 86 HG2 0.14 -0.02 0.10 -0.04 2.40 2.58 3dvxA1 GLN 86 HG3 0.09 0.05 0.05 -0.04 2.39 2.54 3dvxA1 GLN 86 HE21 0.06 0.06 0.02 -0.04 6.97 7.07 3dvxA1 GLN 86 HE22 0.09 -0.07 0.03 -0.04 7.69 7.70 3dvxA1 ALA 87 H -0.20 0.65 0.07 -0.55 8.40 8.37 3dvxA1 ALA 87 HA -0.65 0.05 0.21 -0.75 4.34 3.20 3dvxA1 ALA 87 HB3 -0.61 0.00 -0.01 -0.04 1.41 0.75 3dvxA1 ASN 88 H -0.03 0.53 0.02 -0.55 8.53 8.50 3dvxA1 ASN 88 HA 0.07 -0.05 0.32 -0.75 4.76 4.35 3dvxA1 ASN 88 HB2 0.07 0.22 0.08 -0.04 2.88 3.21 3dvxA1 ASN 88 HB3 0.24 -0.03 -0.08 -0.04 2.79 2.87 3dvxA1 ASN 88 HD21 -0.08 -0.01 -0.10 -0.04 7.03 6.80 3dvxA1 ASN 88 HD22 0.10 -0.00 -0.11 -0.04 7.74 7.69 3dvxA1 PRO 89 HA 0.22 0.02 0.32 -0.51 4.44 4.50 3dvxA1 PRO 89 HB2 0.13 0.03 0.04 -0.04 2.28 2.43 3dvxA1 PRO 89 HB3 0.11 0.02 0.06 -0.04 2.02 2.16 3dvxA1 PRO 89 HG2 0.07 0.14 0.03 -0.04 2.03 2.22 3dvxA1 PRO 89 HG3 0.06 0.00 0.03 -0.04 2.03 2.08 3dvxA1 PRO 89 HD2 0.06 0.25 -0.33 -0.04 3.68 3.63 3dvxA1 PRO 89 HD3 0.09 0.09 -0.01 -0.04 3.65 3.78 3dvxA1 ALA 90 H 0.17 0.22 -0.29 -0.55 8.40 7.95 3dvxA1 ALA 90 HA 0.28 -0.00 0.37 -0.75 4.34 4.23 3dvxA1 ALA 90 HB3 0.40 0.03 0.07 -0.04 1.41 1.87 3dvxA1 VAL 91 H 0.15 0.79 0.02 -0.55 8.24 8.64 3dvxA1 VAL 91 HA -0.33 -0.02 0.34 -0.75 4.13 3.37 3dvxA1 VAL 91 HB -0.40 0.02 0.10 -0.04 2.12 1.80 3dvxA1 VAL 91 HG13 -1.20 -0.02 -0.12 -0.04 0.97 -0.40 3dvxA1 VAL 91 HG23 -0.01 0.08 -0.06 -0.04 0.95 0.92 3dvxA1 PHE 92 H 0.06 0.65 0.02 -0.55 8.34 8.51 3dvxA1 PHE 92 HA -0.04 -0.02 0.47 -0.75 4.62 4.27 3dvxA1 PHE 92 HB2 0.11 0.22 0.12 -0.04 3.15 3.56 3dvxA1 PHE 92 HB3 -0.08 -0.05 -0.05 -0.04 3.06 2.85 3dvxA1 PHE 92 HD2 0.08 0.07 -0.05 -0.04 7.28 7.33 3dvxA1 PHE 92 HE2 0.01 0.03 -0.09 -0.04 7.38 7.29 3dvxA1 PHE 92 HZ -0.18 -0.02 -0.22 -0.04 7.32 6.85 3dvxA1 LYS 93 H 0.18 0.60 -0.24 -0.55 8.42 8.40 3dvxA1 LYS 93 HA 0.03 -0.06 0.45 -0.75 4.32 3.98 3dvxA1 LYS 93 HB2 0.20 0.24 0.18 -0.04 1.87 2.45 3dvxA1 LYS 93 HB3 0.20 0.10 0.17 -0.04 1.79 2.22 3dvxA1 LYS 93 HG2 0.13 -0.07 -0.02 -0.04 1.46 1.45 3dvxA1 LYS 93 HG3 0.18 -0.02 0.03 -0.04 1.46 1.61 3dvxA1 LYS 93 HD2 0.14 -0.02 -0.03 -0.04 1.69 1.74 3dvxA1 LYS 93 HD3 0.18 0.02 -0.01 -0.04 1.68 1.82 3dvxA1 LYS 93 HE2 0.15 -0.00 -0.03 -0.04 2.99 3.06 3dvxA1 LYS 93 HE3 0.17 0.00 -0.11 -0.04 2.99 3.01 3dvxA1 ALA 94 H 0.05 0.68 0.02 -0.55 8.40 8.60 3dvxA1 ALA 94 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 3dvxA1 ALA 94 HB3 -0.46 0.02 0.08 -0.04 1.41 1.00 3dvxA1 VAL 95 H -0.17 0.51 -0.25 -0.55 8.24 7.78 3dvxA1 VAL 95 HA -0.10 0.15 0.52 -0.75 4.13 3.95 3dvxA1 VAL 95 HB -0.04 0.12 0.15 -0.04 2.12 2.31 3dvxA1 VAL 95 HG13 0.16 -0.06 -0.37 -0.04 0.97 0.67 3dvxA1 VAL 95 HG23 -0.25 -0.00 -0.02 -0.04 0.95 0.64 3dvxA1 TYR 96 H 0.08 0.80 0.20 -0.55 8.29 8.81 3dvxA1 TYR 96 HA 0.03 0.06 0.45 -0.75 4.56 4.35 3dvxA1 TYR 96 HB2 0.01 0.13 0.10 -0.04 3.06 3.25 3dvxA1 TYR 96 HB3 -0.27 0.02 0.09 -0.04 2.98 2.78 3dvxA1 TYR 96 HD2 0.02 0.02 -0.25 -0.04 7.15 6.90 3dvxA1 TYR 96 HE2 0.04 0.01 0.00 -0.04 6.85 6.86 3dvxA1 GLU 97 H 0.02 0.38 0.19 -0.55 8.60 8.65 3dvxA1 GLU 97 HA -0.07 0.11 0.81 -0.75 4.29 4.39 3dvxA1 GLU 97 HB2 0.07 0.07 0.22 -0.04 2.09 2.42 3dvxA1 GLU 97 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.97 3dvxA1 GLU 97 HG2 0.14 -0.01 0.04 -0.04 2.34 2.47 3dvxA1 GLU 97 HG3 0.24 -0.05 -0.05 -0.04 2.34 2.45 3dvxA1 GLN 98 H -0.02 0.40 -0.11 -0.55 8.47 8.19 3dvxA1 GLN 98 HA -0.00 0.17 0.63 -0.75 4.36 4.40 3dvxA1 GLN 98 HB2 0.01 0.07 0.16 -0.04 2.15 2.34 3dvxA1 GLN 98 HB3 0.04 -0.05 0.12 -0.04 2.02 2.09 3dvxA1 GLN 98 HG2 0.06 0.01 -0.20 -0.04 2.40 2.23 3dvxA1 GLN 98 HG3 0.06 0.11 -0.20 -0.04 2.39 2.31 3dvxA1 GLN 98 HE21 0.12 -0.01 -0.05 -0.04 6.97 6.99 3dvxA1 GLN 98 HE22 0.08 0.01 -0.07 -0.04 7.69 7.67 3dvxA1 LYS 99 H -0.07 0.18 -0.45 -0.55 8.42 7.53 3dvxA1 LYS 99 HA -0.05 0.18 0.35 -0.75 4.32 4.05 3dvxA1 LYS 99 HB2 -0.03 0.09 -0.02 -0.04 1.87 1.87 3dvxA1 LYS 99 HB3 -0.04 -0.11 0.15 -0.04 1.79 1.76 3dvxA1 LYS 99 HG2 -0.08 0.05 -0.46 -0.04 1.46 0.93 3dvxA1 LYS 99 HG3 -0.05 -0.06 -0.12 -0.04 1.46 1.18 3dvxA1 LYS 99 HD2 -0.10 -0.08 -0.01 -0.04 1.69 1.46 3dvxA1 LYS 99 HD3 -0.07 -0.06 0.04 -0.04 1.68 1.55 3dvxA1 LYS 99 HE2 -0.17 0.18 0.08 -0.04 2.99 3.04 3dvxA1 LYS 99 HE3 -0.22 0.10 -0.15 -0.04 2.99 2.68 3dvxA1 ILE 100 H -0.09 0.59 -0.33 -0.55 8.25 7.87 3dvxA1 ILE 100 HA -0.06 0.03 0.43 -0.75 4.18 3.83 3dvxA1 ILE 100 HB -0.28 -0.03 -0.06 -0.04 1.89 1.48 3dvxA1 ILE 100 HG12 -0.00 0.00 -0.00 -0.04 1.49 1.45 3dvxA1 ILE 100 HG13 -0.03 0.12 -0.03 -0.04 1.21 1.23 3dvxA1 ILE 100 HG23 -0.17 -0.04 -0.20 -0.04 0.93 0.48 3dvxA1 ILE 100 HD13 0.11 -0.03 -0.00 -0.04 0.88 0.92 3dvxA1 ARG 101 H -0.06 0.14 0.09 -0.55 8.46 8.08 3dvxA1 ARG 101 HA -0.05 0.17 0.59 -0.75 4.34 4.30 3dvxA1 ARG 101 HB2 -0.02 -0.09 0.27 -0.04 1.90 2.02 3dvxA1 ARG 101 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.85 3dvxA1 ARG 101 HG2 -0.02 0.21 0.01 -0.04 1.67 1.83 3dvxA1 ARG 101 HG3 -0.02 -0.01 0.16 -0.04 1.67 1.76 3dvxA1 ARG 101 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 3dvxA1 ARG 101 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 3dvxA1 LEU 102 H -0.14 0.43 -0.00 -0.55 8.37 8.11 3dvxA1 LEU 102 HA -0.12 0.09 0.32 -0.75 4.35 3.88 3dvxA1 LEU 102 HB2 -0.20 -0.00 -0.02 -0.04 1.64 1.38 3dvxA1 LEU 102 HB3 -0.16 0.05 -0.01 -0.04 1.64 1.47 3dvxA1 LEU 102 HG -0.54 0.07 -0.19 -0.04 1.64 0.94 3dvxA1 LEU 102 HD13 -0.90 0.00 -0.05 -0.04 0.93 -0.05 3dvxA1 LEU 102 HD23 -0.61 -0.01 -0.16 -0.04 0.89 0.06 3dvxA1 GLU 103 H -0.01 0.04 -0.29 -0.55 8.60 7.79 3dvxA1 GLU 103 HA 0.04 0.05 0.21 -0.75 4.29 3.83 3dvxA1 GLU 103 HB2 0.01 -0.04 0.23 -0.04 2.09 2.25 3dvxA1 GLU 103 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 3dvxA1 GLU 103 HG2 0.02 0.03 -0.29 -0.04 2.34 2.05 3dvxA1 GLU 103 HG3 0.02 0.24 0.02 -0.04 2.34 2.58 3dvxA1 ASN 104 H 0.00 0.21 -0.40 -0.55 8.53 7.80 3dvxA1 ASN 104 HA 0.04 0.10 0.70 -0.75 4.76 4.84 3dvxA1 ASN 104 HB2 0.00 0.03 0.12 -0.04 2.88 2.99 3dvxA1 ASN 104 HB3 -0.00 0.08 0.13 -0.04 2.79 2.95 3dvxA1 ASN 104 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 3dvxA1 ASN 104 HD22 0.01 0.08 0.06 -0.04 7.74 7.85 3dvxA1 ARG 105 H 0.05 0.14 0.18 -0.55 8.46 8.27 3dvxA1 ARG 105 HA -0.04 0.17 0.35 -0.75 4.34 4.07 3dvxA1 ARG 105 HB2 0.17 0.12 0.09 -0.04 1.90 2.23 3dvxA1 ARG 105 HB3 0.05 -0.06 0.16 -0.04 1.80 1.92 3dvxA1 ARG 105 HG2 0.12 0.07 -0.02 -0.04 1.67 1.80 3dvxA1 ARG 105 HG3 0.03 -0.02 -0.13 -0.04 1.67 1.51 3dvxA1 ARG 105 HD2 -0.13 -0.13 0.01 -0.04 3.22 2.92 3dvxA1 ARG 105 HD3 -0.23 0.06 0.01 -0.04 3.22 3.03 3dvxA1 SER 106 H 0.01 0.09 0.03 -0.55 8.46 8.04 3dvxA1 SER 106 HA -0.01 0.11 0.42 -0.75 4.49 4.25 3dvxA1 VAL 107 H -0.01 0.04 -0.38 -0.55 8.24 7.35 3dvxA1 VAL 107 HA 0.02 0.05 0.33 -0.75 4.13 3.77 3dvxA1 VAL 107 HB -0.02 0.19 0.04 -0.04 2.12 2.29 3dvxA1 VAL 107 HG13 -0.03 -0.05 -0.34 -0.04 0.97 0.50 3dvxA1 VAL 107 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.91 3dvxA1 ALA 108 H -0.06 0.49 -0.18 -0.55 8.40 8.11 3dvxA1 ALA 108 HA -0.01 -0.04 0.32 -0.75 4.34 3.86 3dvxA1 ALA 108 HB3 -0.27 0.07 0.13 -0.04 1.41 1.30 3dvxA1 GLY 109 H -0.16 0.47 -0.00 -0.55 8.43 8.19 3dvxA1 GLY 109 HA2 -0.06 0.01 0.27 -0.51 4.01 3.72 3dvxA1 GLY 109 HA3 -0.06 0.07 0.26 -0.51 4.01 3.77 3dvxA1 LYS 110 H 0.03 0.33 -0.61 -0.55 8.42 7.62 3dvxA1 LYS 110 HA 0.01 0.02 0.42 -0.75 4.32 4.02 3dvxA1 LYS 110 HB2 0.03 0.16 0.12 -0.04 1.87 2.14 3dvxA1 LYS 110 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 3dvxA1 LYS 110 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 3dvxA1 LYS 110 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.40 3dvxA1 LYS 110 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.61 3dvxA1 LYS 110 HD3 0.05 0.02 -0.09 -0.04 1.68 1.62 3dvxA1 LYS 110 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 3dvxA1 LYS 110 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 3dvxA1 TRP 111 H 0.24 0.63 0.15 -0.55 7.97 8.44 3dvxA1 TRP 111 HA -0.03 -0.00 0.47 -0.75 4.62 4.30 3dvxA1 TRP 111 HB2 -0.03 -0.02 0.10 -0.04 3.23 3.25 3dvxA1 TRP 111 HB3 -0.03 0.11 0.19 -0.04 3.23 3.46 3dvxA1 TRP 111 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.16 3dvxA1 TRP 111 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.13 3dvxA1 TRP 111 HE3 0.01 0.06 -0.15 -0.04 7.59 7.47 3dvxA1 TRP 111 HZ2 0.06 0.07 -0.24 -0.04 7.44 7.30 3dvxA1 TRP 111 HZ3 0.15 -0.01 -0.10 -0.04 7.13 7.13 3dvxA1 TRP 111 HH2 0.12 -0.04 -0.21 -0.04 7.19 7.02 3dvxA1 ALA 112 H 0.28 0.81 -0.12 -0.55 8.40 8.83 3dvxA1 ALA 112 HA -0.16 -0.06 0.25 -0.75 4.34 3.61 3dvxA1 ALA 112 HB3 0.14 0.03 -0.01 -0.04 1.41 1.52 3dvxA1 LEU 113 H -0.05 0.48 -0.30 -0.55 8.37 7.94 3dvxA1 LEU 113 HA -0.14 -0.06 0.43 -0.75 4.35 3.83 3dvxA1 LEU 113 HB2 -0.05 0.13 0.13 -0.04 1.64 1.80 3dvxA1 LEU 113 HB3 -0.07 -0.07 0.07 -0.04 1.64 1.53 3dvxA1 LEU 113 HG -0.04 0.09 0.01 -0.04 1.64 1.66 3dvxA1 LEU 113 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.83 3dvxA1 LEU 113 HD23 -0.04 -0.04 -0.11 -0.04 0.89 0.65 3dvxA1 SER 114 H -0.18 0.38 -0.24 -0.55 8.46 7.88 3dvxA1 SER 114 HA -0.14 0.03 0.67 -0.75 4.49 4.29 3dvxA1 GLN 115 H -0.47 0.26 -0.39 -0.55 8.47 7.33 3dvxA1 GLN 115 HA -0.50 -0.01 0.42 -0.75 4.36 3.52 3dvxA1 GLN 115 HB2 -0.82 0.32 0.15 -0.04 2.15 1.77 3dvxA1 GLN 115 HB3 -0.99 -0.37 0.16 -0.04 2.02 0.78 3dvxA1 GLN 115 HG2 -1.39 0.17 -0.03 -0.04 2.40 1.11 3dvxA1 GLN 115 HG3 -1.03 -0.11 -0.01 -0.04 2.39 1.20 3dvxA1 GLN 115 HE21 -0.76 -0.04 -0.09 -0.04 6.97 6.04 3dvxA1 GLN 115 HE22 -1.55 0.29 -0.07 -0.04 7.69 6.31 3dvxA1 LYS 116 H -0.42 -0.30 0.27 -0.55 8.42 7.42 3dvxA1 LYS 116 HA -0.21 0.18 0.75 -0.75 4.32 4.29 3dvxA1 LYS 116 HB2 -0.11 -0.03 0.08 -0.04 1.87 1.78 3dvxA1 LYS 116 HB3 -0.15 0.21 -0.21 -0.04 1.79 1.60 3dvxA1 LYS 116 HG2 -0.11 -0.02 -0.12 -0.04 1.46 1.17 3dvxA1 LYS 116 HG3 -0.09 0.00 -0.05 -0.04 1.46 1.28 3dvxA1 LYS 116 HD2 -0.18 0.30 -0.06 -0.04 1.69 1.71 3dvxA1 LYS 116 HD3 -0.26 -0.26 0.12 -0.04 1.68 1.24 3dvxA1 LYS 116 HE2 -0.14 0.02 -0.01 -0.04 2.99 2.82 3dvxA1 LYS 116 HE3 -0.08 -0.04 -0.00 -0.04 2.99 2.82 3dvxA1 GLY 117 H -0.29 -0.14 0.22 -0.55 8.43 7.67 3dvxA1 GLY 117 HA2 -0.01 0.22 0.78 -0.51 4.01 4.49 3dvxA1 GLY 117 HA3 0.06 0.02 0.35 -0.51 4.01 3.93 3dvxA1 PHE 118 H -0.44 0.19 -0.01 -0.55 8.34 7.52 3dvxA1 PHE 118 HA -0.01 0.14 0.29 -0.75 4.62 4.28 3dvxA1 PHE 118 HB2 0.00 -0.04 0.04 -0.04 3.15 3.11 3dvxA1 PHE 118 HB3 0.01 0.21 -0.07 -0.04 3.06 3.17 3dvxA1 PHE 118 HD2 -0.01 0.08 -0.50 -0.04 7.28 6.80 3dvxA1 PHE 118 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 3dvxA1 PHE 118 HZ -0.12 0.03 -0.08 -0.04 7.32 7.10 3dvxA1 ASP 119 H 0.19 0.20 0.04 -0.55 8.40 8.28 3dvxA1 ASP 119 HA -0.05 0.13 0.61 -0.75 4.63 4.57 3dvxA1 ASP 119 HB2 0.05 0.08 0.12 -0.04 2.71 2.91 3dvxA1 ASP 119 HB3 0.09 0.03 0.20 -0.04 2.70 2.98 3dvxA1 GLY 120 H -0.24 0.41 0.17 -0.55 8.43 8.22 3dvxA1 GLY 120 HA2 0.12 -0.01 0.33 -0.51 4.01 3.94 3dvxA1 GLY 120 HA3 -0.21 0.47 0.22 -0.51 4.01 3.98 3dvxA1 LYS 121 H -0.03 0.02 -0.26 -0.55 8.42 7.59 3dvxA1 LYS 121 HA -0.00 0.13 0.43 -0.75 4.32 4.13 3dvxA1 LYS 121 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 3dvxA1 LYS 121 HB3 0.00 -0.09 0.04 -0.04 1.79 1.71 3dvxA1 LYS 121 HG2 -0.00 -0.00 -0.06 -0.04 1.46 1.36 3dvxA1 LYS 121 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 3dvxA1 LYS 121 HD2 -0.02 0.03 0.01 -0.04 1.69 1.66 3dvxA1 LYS 121 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 3dvxA1 LYS 121 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3dvxA1 LYS 121 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3dvxA1 LYS 122 H 0.03 -0.00 -0.12 -0.55 8.42 7.78 3dvxA1 LYS 122 HA 0.04 0.04 0.42 -0.75 4.32 4.07 3dvxA1 LYS 122 HB2 0.07 -0.09 0.11 -0.04 1.87 1.92 3dvxA1 LYS 122 HB3 0.08 0.07 -0.13 -0.04 1.79 1.76 3dvxA1 LYS 122 HG2 0.04 0.00 0.06 -0.04 1.46 1.52 3dvxA1 LYS 122 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 3dvxA1 LYS 122 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 3dvxA1 LYS 122 HD3 0.05 0.08 -0.02 -0.04 1.68 1.74 3dvxA1 LYS 122 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 3dvxA1 LYS 122 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 3dvxA1 LEU 123 H 0.13 0.23 -0.57 -0.55 8.37 7.61 3dvxA1 LEU 123 HA 0.12 0.02 0.08 -0.75 4.35 3.82 3dvxA1 LEU 123 HB2 0.27 0.00 -0.03 -0.04 1.64 1.84 3dvxA1 LEU 123 HB3 0.21 0.22 0.05 -0.04 1.64 2.08 3dvxA1 LEU 123 HG 0.22 -0.01 -0.03 -0.04 1.64 1.78 3dvxA1 LEU 123 HD13 0.11 -0.02 -0.22 -0.04 0.93 0.76 3dvxA1 LEU 123 HD23 0.33 -0.01 -0.07 -0.04 0.89 1.09 3dvxA1 ARG 125 HA 0.05 -0.09 0.30 -0.75 4.34 3.85 3dvxA1 ARG 125 HB2 0.04 0.14 0.08 -0.04 1.90 2.12 3dvxA1 ARG 125 HB3 0.04 -0.05 -0.05 -0.04 1.80 1.70 3dvxA1 ARG 125 HG2 0.03 -0.05 0.02 -0.04 1.67 1.62 3dvxA1 ARG 125 HG3 0.03 0.05 0.02 -0.04 1.67 1.72 3dvxA1 ARG 125 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 3dvxA1 ARG 125 HD3 0.02 -0.07 -0.22 -0.04 3.22 2.92 3dvxA1 ALA 126 H 0.08 0.59 -0.82 -0.55 8.40 7.70 3dvxA1 ALA 126 HA 0.05 -0.03 0.47 -0.75 4.34 4.07 3dvxA1 ALA 126 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 3dvxA1 TYR 127 H 0.20 0.56 0.33 -0.55 8.29 8.83 3dvxA1 TYR 127 HA 0.02 0.04 0.49 -0.75 4.56 4.36 3dvxA1 TYR 127 HB2 0.05 0.04 0.08 -0.04 3.06 3.19 3dvxA1 TYR 127 HB3 0.04 -0.03 -0.05 -0.04 2.98 2.90 3dvxA1 TYR 127 HD2 0.03 -0.01 -0.26 -0.04 7.15 6.87 3dvxA1 TYR 127 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.77 3dvxA1 ASP 128 H 0.19 0.13 -0.29 -0.55 8.40 7.89 3dvxA1 ASP 128 HA 0.14 0.04 0.50 -0.75 4.63 4.56 3dvxA1 ASP 128 HB2 0.08 0.15 0.03 -0.04 2.71 2.92 3dvxA1 ASP 128 HB3 0.07 -0.06 0.02 -0.04 2.70 2.69 3dvxA1 SER 129 H 0.06 0.22 -0.36 -0.55 8.46 7.83 3dvxA1 SER 129 HA 0.02 0.05 0.41 -0.75 4.49 4.22 3dvxA1 SER 129 HB2 0.01 -0.07 0.14 -0.04 3.95 4.00 3dvxA1 SER 129 HB3 0.03 0.15 0.22 -0.04 3.93 4.29 3dvxA1 PRO 130 HA -0.01 0.10 0.55 -0.51 4.44 4.57 3dvxA1 PRO 130 HB2 -0.00 0.01 0.02 -0.04 2.28 2.26 3dvxA1 PRO 130 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 3dvxA1 PRO 130 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 3dvxA1 PRO 130 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 3dvxA1 PRO 130 HD2 0.01 0.06 0.27 -0.04 3.68 3.99 3dvxA1 PRO 130 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 3dvxA1 GLU 131 H -0.00 0.12 -0.33 -0.55 8.60 7.84 3dvxA1 GLU 131 HA -0.01 0.05 0.43 -0.75 4.29 4.00 3dvxA1 GLU 131 HB2 -0.00 0.05 0.04 -0.04 2.09 2.14 3dvxA1 GLU 131 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 3dvxA1 GLU 131 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 3dvxA1 GLU 131 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.32 3dvxA1 ALA 132 H -0.02 0.41 -0.30 -0.55 8.40 7.93 3dvxA1 ALA 132 HA -0.05 -0.01 0.37 -0.75 4.34 3.89 3dvxA1 ALA 132 HB3 -0.09 0.13 0.12 -0.04 1.41 1.53 3dvxA1 ALA 133 H -0.06 0.29 -0.13 -0.55 8.40 7.96 3dvxA1 ALA 133 HA -0.09 0.06 0.52 -0.75 4.34 4.08 3dvxA1 ALA 133 HB3 -0.04 0.03 0.11 -0.04 1.41 1.46 3dvxA1 ALA 134 H -0.03 0.45 -0.16 -0.55 8.40 8.12 3dvxA1 ALA 134 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 3dvxA1 ALA 134 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 3dvxA1 ALA 135 H -0.04 0.41 -0.27 -0.55 8.40 7.96 3dvxA1 ALA 135 HA -0.02 -0.01 0.45 -0.75 4.34 4.00 3dvxA1 ALA 135 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 3dvxA1 ALA 136 H -0.06 0.41 -0.20 -0.55 8.40 8.00 3dvxA1 ALA 136 HA -0.08 0.07 0.33 -0.75 4.34 3.91 3dvxA1 ALA 136 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 3dvxA1 LEU 137 H -0.03 0.46 -0.09 -0.55 8.37 8.16 3dvxA1 LEU 137 HA -0.02 0.00 0.45 -0.75 4.35 4.03 3dvxA1 LEU 137 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 3dvxA1 LEU 137 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 3dvxA1 LEU 137 HG -0.02 0.19 0.06 -0.04 1.64 1.82 3dvxA1 LEU 137 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 3dvxA1 LEU 137 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3dvxA1 LYS 138 H -0.01 0.48 -0.20 -0.55 8.42 8.14 3dvxA1 LYS 138 HA 0.02 -0.03 0.33 -0.75 4.32 3.88 3dvxA1 LYS 138 HB2 0.01 0.16 0.18 -0.04 1.87 2.18 3dvxA1 LYS 138 HB3 0.03 -0.08 0.13 -0.04 1.79 1.82 3dvxA1 LYS 138 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 3dvxA1 LYS 138 HG3 0.00 0.15 0.02 -0.04 1.46 1.60 3dvxA1 LYS 138 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 3dvxA1 LYS 138 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 3dvxA1 LYS 138 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 3dvxA1 LYS 138 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3dvxA1 GLN 140 HA -0.02 -0.14 0.42 -0.75 4.36 3.86 3dvxA1 GLN 140 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.21 3dvxA1 GLN 140 HB3 -0.01 0.12 0.18 -0.04 2.02 2.28 3dvxA1 GLN 140 HG2 0.01 -0.00 -0.24 -0.04 2.40 2.13 3dvxA1 GLN 140 HG3 0.02 -0.01 0.02 -0.04 2.39 2.37 3dvxA1 GLN 140 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.89 3dvxA1 GLN 140 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 3dvxA1 LYS 141 H 0.02 0.78 -0.55 -0.55 8.42 8.11 3dvxA1 LYS 141 HA 0.02 -0.05 0.45 -0.75 4.32 3.98 3dvxA1 LYS 141 HB2 0.02 0.18 0.13 -0.04 1.87 2.15 3dvxA1 LYS 141 HB3 0.04 0.09 0.13 -0.04 1.79 2.01 3dvxA1 LYS 141 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 3dvxA1 LYS 141 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 3dvxA1 LYS 141 HD2 0.05 0.05 -0.07 -0.04 1.69 1.68 3dvxA1 LYS 141 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 3dvxA1 LYS 141 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3dvxA1 LYS 141 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3dvxA1 LEU 142 H 0.09 0.82 0.30 -0.55 8.37 9.03 3dvxA1 LEU 142 HA 0.26 0.02 0.36 -0.75 4.35 4.24 3dvxA1 LEU 142 HB2 0.20 0.06 -0.01 -0.04 1.64 1.84 3dvxA1 LEU 142 HB3 0.41 -0.08 -0.13 -0.04 1.64 1.80 3dvxA1 LEU 142 HG 0.15 0.10 0.07 -0.04 1.64 1.93 3dvxA1 LEU 142 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 3dvxA1 LEU 142 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.07 3dvxA1 THR 143 H 0.04 0.23 -0.30 -0.55 8.28 7.69 3dvxA1 THR 143 HA -0.16 -0.05 0.34 -0.75 4.39 3.77 3dvxA1 THR 143 HB -0.01 0.29 0.25 -0.04 4.32 4.81 3dvxA1 THR 143 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 3dvxA1 GLU 144 H 0.03 0.57 0.01 -0.55 8.60 8.66 3dvxA1 GLU 144 HA 0.05 0.00 0.39 -0.75 4.29 3.98 3dvxA1 GLU 144 HB2 0.01 0.11 0.20 -0.04 2.09 2.38 3dvxA1 GLU 144 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 3dvxA1 GLU 144 HG2 0.05 -0.06 0.05 -0.04 2.34 2.34 3dvxA1 GLU 144 HG3 0.07 0.00 0.08 -0.04 2.34 2.45 3dvxA1 GLN 145 H -0.02 0.72 -0.02 -0.55 8.47 8.60 3dvxA1 GLN 145 HA -0.16 -0.02 0.30 -0.75 4.36 3.73 3dvxA1 GLN 145 HB2 -0.08 0.18 0.11 -0.04 2.15 2.32 3dvxA1 GLN 145 HB3 -0.31 0.03 0.01 -0.04 2.02 1.71 3dvxA1 GLN 145 HG2 -0.50 0.01 0.01 -0.04 2.40 1.88 3dvxA1 GLN 145 HG3 -0.17 -0.06 0.04 -0.04 2.39 2.15 3dvxA1 GLN 145 HE21 0.18 -0.03 -0.04 -0.04 6.97 7.05 3dvxA1 GLN 145 HE22 -1.11 0.06 -0.08 -0.04 7.69 6.52 3dvxA1 TYR 146 H 0.04 0.39 -0.35 -0.55 8.29 7.82 3dvxA1 TYR 146 HA -0.00 0.19 0.84 -0.75 4.56 4.84 3dvxA1 TYR 146 HB2 -0.06 0.12 0.03 -0.04 3.06 3.10 3dvxA1 TYR 146 HB3 -0.02 -0.08 0.08 -0.04 2.98 2.92 3dvxA1 TYR 146 HD2 0.04 0.06 0.02 -0.04 7.15 7.23 3dvxA1 TYR 146 HE2 0.04 0.06 -0.09 -0.04 6.85 6.82 3dvxA1 ARG 147 H 0.02 0.29 -0.28 -0.55 8.46 7.94 3dvxA1 ARG 147 HA 0.05 0.04 0.30 -0.75 4.34 3.97 3dvxA1 ILE 148 H 0.01 0.54 0.08 -0.55 8.25 8.33 3dvxA1 ILE 148 HA 0.00 0.09 0.69 -0.75 4.18 4.21 3dvxA1 ILE 148 HB -0.21 -0.07 0.13 -0.04 1.89 1.69 3dvxA1 ILE 148 HG12 -0.34 0.14 -0.09 -0.04 1.49 1.15 3dvxA1 ILE 148 HG13 -1.70 -0.07 -0.13 -0.04 1.21 -0.73 3dvxA1 ILE 148 HG23 -0.21 -0.04 -0.09 -0.04 0.93 0.55 3dvxA1 ILE 148 HD13 -0.26 0.04 -0.27 -0.04 0.88 0.35 3dvxA1 ASP 149 H 0.14 0.24 0.14 -0.55 8.40 8.38 3dvxA1 ASP 149 HA 0.15 0.18 0.77 -0.75 4.63 4.98 3dvxA1 ASP 149 HB2 -0.09 -0.04 0.13 -0.04 2.71 2.67 3dvxA1 ASP 149 HB3 -0.01 0.03 -0.11 -0.04 2.70 2.57 3dvxA1 SER 150 H 0.30 0.18 -0.08 -0.55 8.46 8.31 3dvxA1 SER 150 HA 0.34 0.04 0.29 -0.75 4.49 4.41 3dvxA1 SER 150 HB2 0.17 0.02 0.01 -0.04 3.95 4.11 3dvxA1 SER 150 HB3 0.11 0.14 -0.13 -0.04 3.93 4.01 3dvxA1 THR 151 H 0.36 0.19 0.06 -0.55 8.28 8.33 3dvxA1 THR 151 HA 0.20 0.15 0.74 -0.75 4.39 4.72 3dvxA1 THR 151 HB 0.09 -0.03 0.02 -0.04 4.32 4.37 3dvxA1 THR 151 HG23 -0.04 0.01 -0.42 -0.04 1.22 0.73 3dvxA1 PRO 152 HA 0.17 0.21 0.50 -0.51 4.44 4.80 3dvxA1 PRO 152 HB2 0.14 0.07 -0.08 -0.04 2.28 2.38 3dvxA1 PRO 152 HB3 0.10 -0.03 0.10 -0.04 2.02 2.15 3dvxA1 PRO 152 HG2 -0.40 0.03 0.04 -0.04 2.03 1.67 3dvxA1 PRO 152 HG3 -0.56 0.04 -0.03 -0.04 2.03 1.44 3dvxA1 PRO 152 HD2 -0.26 0.11 0.33 -0.04 3.68 3.81 3dvxA1 PRO 152 HD3 -0.31 -0.08 -0.03 -0.04 3.65 3.18 3dvxA1 THR 153 H 0.28 0.34 0.28 -0.55 8.28 8.63 3dvxA1 THR 153 HA 0.30 0.20 0.96 -0.75 4.39 5.09 3dvxA1 THR 153 HB 0.39 -0.12 0.17 -0.04 4.32 4.72 3dvxA1 THR 153 HG23 0.17 0.01 -0.10 -0.04 1.22 1.27 3dvxA1 VAL 154 H 0.25 0.22 0.16 -0.55 8.24 8.32 3dvxA1 VAL 154 HA 0.17 0.51 1.27 -0.75 4.13 5.33 3dvxA1 VAL 154 HB 0.17 -0.08 0.15 -0.04 2.12 2.32 3dvxA1 VAL 154 HG13 0.12 0.02 -0.15 -0.04 0.97 0.92 3dvxA1 VAL 154 HG23 0.43 -0.00 -0.17 -0.04 0.95 1.17 3dvxA1 ILE 155 H 0.08 0.53 0.28 -0.55 8.25 8.58 3dvxA1 ILE 155 HA 0.07 0.46 1.06 -0.75 4.18 5.01 3dvxA1 ILE 155 HB 0.04 -0.03 0.11 -0.04 1.89 1.96 3dvxA1 ILE 155 HG12 0.09 0.02 -0.20 -0.04 1.49 1.36 3dvxA1 ILE 155 HG13 0.16 -0.12 -0.42 -0.04 1.21 0.79 3dvxA1 ILE 155 HG23 0.00 -0.04 -0.37 -0.04 0.93 0.48 3dvxA1 ILE 155 HD13 0.18 0.02 -0.11 -0.04 0.88 0.93 3dvxA1 VAL 156 H 0.06 0.59 0.25 -0.55 8.24 8.60 3dvxA1 VAL 156 HA -0.03 0.21 1.10 -0.75 4.13 4.66 3dvxA1 VAL 156 HB 0.04 -0.02 0.12 -0.04 2.12 2.22 3dvxA1 VAL 156 HG13 -0.01 -0.00 -0.28 -0.04 0.97 0.64 3dvxA1 VAL 156 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 3dvxA1 GLY 157 H -0.06 1.11 0.41 -0.55 8.43 9.34 3dvxA1 GLY 157 HA2 -0.04 -0.05 0.44 -0.51 4.01 3.85 3dvxA1 GLY 157 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 3dvxA1 GLY 158 H -0.05 0.14 -0.43 -0.55 8.43 7.53 3dvxA1 GLY 158 HA2 -0.07 0.11 0.33 -0.51 4.01 3.86 3dvxA1 GLY 158 HA3 -0.07 0.18 0.46 -0.51 4.01 4.06 3dvxA1 LYS 159 H -0.19 0.25 -0.61 -0.55 8.42 7.31 3dvxA1 LYS 159 HA -0.13 0.20 0.95 -0.75 4.32 4.59 3dvxA1 LYS 159 HB2 -0.30 -0.01 0.14 -0.04 1.87 1.66 3dvxA1 LYS 159 HB3 -0.19 0.04 -0.08 -0.04 1.79 1.51 3dvxA1 LYS 159 HG2 -0.39 0.12 -0.00 -0.04 1.46 1.15 3dvxA1 LYS 159 HG3 -1.28 -0.03 -0.13 -0.04 1.46 -0.02 3dvxA1 LYS 159 HD2 -0.24 -0.02 -0.01 -0.04 1.69 1.39 3dvxA1 LYS 159 HD3 -0.16 0.02 -0.01 -0.04 1.68 1.48 3dvxA1 LYS 159 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.88 3dvxA1 LYS 159 HE3 -0.12 0.03 -0.01 -0.04 2.99 2.86 3dvxA1 TYR 160 H -0.04 0.21 -0.08 -0.55 8.29 7.83 3dvxA1 TYR 160 HA 0.09 0.27 1.12 -0.75 4.56 5.29 3dvxA1 TYR 160 HB2 -0.09 0.05 0.16 -0.04 3.06 3.13 3dvxA1 TYR 160 HB3 -0.12 -0.02 -0.07 -0.04 2.98 2.73 3dvxA1 TYR 160 HD2 0.06 0.04 -0.08 -0.04 7.15 7.13 3dvxA1 TYR 160 HE2 0.05 -0.00 -0.08 -0.04 6.85 6.77 3dvxA1 ARG 161 H 0.22 0.74 0.30 -0.55 8.46 9.17 3dvxA1 ARG 161 HA 0.09 0.21 0.88 -0.75 4.34 4.76 3dvxA1 ARG 161 HB2 0.09 0.00 0.01 -0.04 1.90 1.96 3dvxA1 ARG 161 HB3 0.10 0.07 0.18 -0.04 1.80 2.11 3dvxA1 ARG 161 HG2 0.06 -0.03 -0.09 -0.04 1.67 1.57 3dvxA1 ARG 161 HG3 0.04 -0.02 -0.48 -0.04 1.67 1.17 3dvxA1 ARG 161 HD2 0.06 0.13 0.06 -0.04 3.22 3.43 3dvxA1 ARG 161 HD3 0.10 -0.04 -0.02 -0.04 3.22 3.22 3dvxA1 VAL 162 H 0.00 0.73 0.41 -0.55 8.24 8.83 3dvxA1 VAL 162 HA -0.09 0.10 0.60 -0.75 4.13 4.00 3dvxA1 VAL 162 HB -0.28 -0.07 0.23 -0.04 2.12 1.96 3dvxA1 VAL 162 HG13 -1.19 -0.02 -0.26 -0.04 0.97 -0.53 3dvxA1 VAL 162 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.82 3dvxA1 ILE 163 H -0.13 0.93 0.41 -0.55 8.25 8.91 3dvxA1 ILE 163 HA -0.14 0.11 0.82 -0.75 4.18 4.22 3dvxA1 ILE 163 HB -0.07 0.10 -0.22 -0.04 1.89 1.67 3dvxA1 ILE 163 HG12 -0.03 -0.08 -0.38 -0.04 1.49 0.96 3dvxA1 ILE 163 HG13 -0.04 0.01 -0.25 -0.04 1.21 0.89 3dvxA1 ILE 163 HG23 -0.05 -0.06 -0.17 -0.04 0.93 0.61 3dvxA1 ILE 163 HD13 -0.02 0.08 -0.14 -0.04 0.88 0.76 3dvxA1 PHE 164 H -0.04 0.21 -0.05 -0.55 8.34 7.90 3dvxA1 PHE 164 HA -0.12 0.17 0.48 -0.75 4.62 4.39 3dvxA1 PHE 164 HB2 -0.47 0.04 0.05 -0.04 3.15 2.74 3dvxA1 PHE 164 HB3 -0.61 -0.14 -0.17 -0.04 3.06 2.11 3dvxA1 PHE 164 HD2 -0.11 0.07 -0.03 -0.04 7.28 7.16 3dvxA1 PHE 164 HE2 -0.01 0.05 -0.03 -0.04 7.38 7.35 3dvxA1 PHE 164 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.15 3dvxA1 ASN 165 H -0.04 0.45 -0.45 -0.55 8.53 7.95 3dvxA1 ASN 165 HA -0.04 0.04 0.33 -0.75 4.76 4.34 3dvxA1 ASN 165 HB2 -0.03 0.13 0.06 -0.04 2.88 3.00 3dvxA1 ASN 165 HB3 -0.03 -0.01 -0.03 -0.04 2.79 2.68 3dvxA1 ASN 165 HD21 -0.04 -0.03 0.00 -0.04 7.03 6.92 3dvxA1 ASN 165 HD22 -0.04 0.23 0.08 -0.04 7.74 7.97 3dvxA1 ASN 166 H 0.02 0.13 -0.34 -0.55 8.53 7.79 3dvxA1 ASN 166 HA -0.02 0.25 0.64 -0.75 4.76 4.88 3dvxA1 ASN 166 HB2 0.03 -0.04 0.20 -0.04 2.88 3.03 3dvxA1 ASN 166 HB3 0.01 0.07 0.09 -0.04 2.79 2.92 3dvxA1 ASN 166 HD21 0.04 0.03 -0.05 -0.04 7.03 7.01 3dvxA1 ASN 166 HD22 0.01 0.03 -0.10 -0.04 7.74 7.63 3dvxA1 GLY 167 H -0.10 0.45 -0.22 -0.55 8.43 8.00 3dvxA1 GLY 167 HA2 -0.24 0.06 0.36 -0.51 4.01 3.68 3dvxA1 GLY 167 HA3 -0.04 0.09 0.46 -0.51 4.01 4.01 3dvxA1 PHE 168 H -0.21 0.18 0.17 -0.55 8.34 7.93 3dvxA1 PHE 168 HA -0.52 0.11 0.50 -0.75 4.62 3.95 3dvxA1 PHE 168 HB2 -0.19 -0.01 0.12 -0.04 3.15 3.03 3dvxA1 PHE 168 HB3 -1.07 0.06 0.06 -0.04 3.06 2.07 3dvxA1 PHE 168 HD2 -1.21 -0.01 0.07 -0.04 7.28 6.09 3dvxA1 PHE 168 HE2 -0.59 0.08 0.03 -0.04 7.38 6.85 3dvxA1 PHE 168 HZ -0.41 0.05 0.02 -0.04 7.32 6.94 3dvxA1 ASP 169 H 0.16 0.09 -0.03 -0.55 8.40 8.07 3dvxA1 ASP 169 HA 0.23 0.09 0.45 -0.75 4.63 4.64 3dvxA1 ASP 169 HB2 0.09 0.05 0.06 -0.04 2.71 2.87 3dvxA1 ASP 169 HB3 0.11 0.01 0.10 -0.04 2.70 2.89 3dvxA1 GLY 170 H 0.10 0.15 -0.46 -0.55 8.43 7.67 3dvxA1 GLY 170 HA2 0.10 0.03 0.36 -0.51 4.01 3.99 3dvxA1 GLY 170 HA3 0.11 0.20 0.21 -0.51 4.01 4.01 3dvxA1 GLY 171 H 0.27 0.37 -0.48 -0.55 8.43 8.04 3dvxA1 GLY 171 HA2 0.12 0.07 0.42 -0.51 4.01 4.11 3dvxA1 GLY 171 HA3 0.45 0.05 0.26 -0.51 4.01 4.26 3dvxA1 VAL 172 H 0.26 0.41 -0.22 -0.55 8.24 8.13 3dvxA1 VAL 172 HA 0.17 0.06 0.44 -0.75 4.13 4.05 3dvxA1 VAL 172 HB 0.03 0.02 0.06 -0.04 2.12 2.19 3dvxA1 VAL 172 HG13 0.22 0.05 0.05 -0.04 0.97 1.25 3dvxA1 VAL 172 HG23 0.15 0.03 -0.02 -0.04 0.95 1.06 3dvxA1 HIS 173 H 0.10 0.28 -0.16 -0.55 8.41 8.08 3dvxA1 HIS 173 HA -0.13 0.08 0.41 -0.75 4.63 4.23 3dvxA1 HIS 173 HB2 -0.20 0.05 0.08 -0.04 3.26 3.15 3dvxA1 HIS 173 HB3 -0.45 0.04 0.09 -0.04 3.20 2.85 3dvxA1 HIS 173 HD2 -0.04 -0.02 -0.04 -0.04 6.97 6.82 3dvxA1 HIS 173 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.65 3dvxA1 THR 174 H -0.02 0.13 -0.81 -0.55 8.28 7.03 3dvxA1 THR 174 HA -0.02 0.18 0.85 -0.75 4.39 4.65 3dvxA1 THR 174 HB 0.03 0.04 0.16 -0.04 4.32 4.51 3dvxA1 THR 174 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 3dvxA1 ILE 175 H 0.01 0.70 0.11 -0.55 8.25 8.52 3dvxA1 ILE 175 HA -0.02 -0.02 0.43 -0.75 4.18 3.81 3dvxA1 ILE 175 HB 0.03 0.15 0.21 -0.04 1.89 2.25 3dvxA1 ILE 175 HG12 0.07 -0.07 -0.00 -0.04 1.49 1.44 3dvxA1 ILE 175 HG13 0.07 0.11 0.10 -0.04 1.21 1.45 3dvxA1 ILE 175 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 3dvxA1 ILE 175 HD13 0.31 -0.02 -0.09 -0.04 0.88 1.03 3dvxA1 LYS 176 H -0.11 0.46 -0.21 -0.55 8.42 8.01 3dvxA1 LYS 176 HA -0.09 0.06 0.33 -0.75 4.32 3.87 3dvxA1 LYS 176 HB2 -0.23 0.03 -0.00 -0.04 1.87 1.62 3dvxA1 LYS 176 HB3 -0.15 0.00 -0.02 -0.04 1.79 1.58 3dvxA1 LYS 176 HG2 -0.16 0.02 -0.02 -0.04 1.46 1.25 3dvxA1 LYS 176 HG3 -0.22 0.16 0.02 -0.04 1.46 1.39 3dvxA1 LYS 176 HD2 -1.05 -0.04 -0.08 -0.04 1.69 0.49 3dvxA1 LYS 176 HD3 -0.34 0.02 -0.05 -0.04 1.68 1.27 3dvxA1 LYS 176 HE2 -0.20 0.03 -0.05 -0.04 2.99 2.73 3dvxA1 LYS 176 HE3 -0.35 -0.06 -0.16 -0.04 2.99 2.38 3dvxA1 GLU 177 H -0.07 0.23 -0.55 -0.55 8.60 7.66 3dvxA1 GLU 177 HA -0.03 0.06 0.56 -0.75 4.29 4.12 3dvxA1 GLU 177 HB2 0.01 0.12 0.12 -0.04 2.09 2.30 3dvxA1 GLU 177 HB3 0.02 -0.06 0.04 -0.04 1.99 1.94 3dvxA1 GLU 177 HG2 -0.07 0.16 0.08 -0.04 2.34 2.47 3dvxA1 GLU 177 HG3 0.13 0.13 0.11 -0.04 2.34 2.67 3dvxA1 LEU 178 H -0.08 0.56 -0.08 -0.55 8.37 8.22 3dvxA1 LEU 178 HA -0.23 0.02 0.47 -0.75 4.35 3.86 3dvxA1 LEU 178 HB2 -0.07 0.11 0.14 -0.04 1.64 1.78 3dvxA1 LEU 178 HB3 -0.09 -0.04 -0.02 -0.04 1.64 1.46 3dvxA1 LEU 178 HG -0.15 0.15 -0.07 -0.04 1.64 1.53 3dvxA1 LEU 178 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3dvxA1 LEU 178 HD23 -0.71 -0.02 -0.09 -0.04 0.89 0.02 3dvxA1 VAL 179 H -0.05 0.52 -0.26 -0.55 8.24 7.90 3dvxA1 VAL 179 HA -0.02 0.01 0.38 -0.75 4.13 3.74 3dvxA1 VAL 179 HB -0.02 -0.04 0.01 -0.04 2.12 2.03 3dvxA1 VAL 179 HG13 -0.04 0.06 -0.03 -0.04 0.97 0.92 3dvxA1 VAL 179 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 3dvxA1 ALA 180 H -0.04 0.30 -0.39 -0.55 8.40 7.72 3dvxA1 ALA 180 HA -0.01 0.03 0.48 -0.75 4.34 4.08 3dvxA1 ALA 180 HB3 -0.02 0.06 0.13 -0.04 1.41 1.53 3dvxA1 LYS 181 H -0.06 0.36 -0.31 -0.55 8.42 7.85 3dvxA1 LYS 181 HA -0.04 0.04 0.44 -0.75 4.32 4.01 3dvxA1 LYS 181 HB2 -0.17 0.11 0.16 -0.04 1.87 1.92 3dvxA1 LYS 181 HB3 -0.19 0.06 0.08 -0.04 1.79 1.70 3dvxA1 LYS 181 HG2 -0.08 -0.02 0.04 -0.04 1.46 1.37 3dvxA1 LYS 181 HG3 -0.14 -0.02 0.02 -0.04 1.46 1.28 3dvxA1 LYS 181 HD2 -0.79 -0.02 -0.04 -0.04 1.69 0.80 3dvxA1 LYS 181 HD3 -0.27 0.01 -0.08 -0.04 1.68 1.30 3dvxA1 LYS 181 HE2 -0.25 0.02 -0.02 -0.04 2.99 2.70 3dvxA1 LYS 181 HE3 -0.16 -0.03 -0.03 -0.04 2.99 2.73 3dvxA1 VAL 182 H 0.00 0.57 -0.05 -0.55 8.24 8.21 3dvxA1 VAL 182 HA 0.09 0.05 0.46 -0.75 4.13 3.97 3dvxA1 VAL 182 HB 0.03 0.07 0.11 -0.04 2.12 2.28 3dvxA1 VAL 182 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 3dvxA1 VAL 182 HG23 0.14 0.02 -0.02 -0.04 0.95 1.05 3dvxA1 ARG 183 H 0.01 0.53 -0.24 -0.55 8.46 8.20 3dvxA1 ARG 183 HA 0.01 0.01 0.45 -0.75 4.34 4.07 3dvxA1 ARG 183 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 3dvxA1 ARG 183 HB3 0.00 0.08 0.19 -0.04 1.80 2.04 3dvxA1 ARG 183 HG2 0.00 0.01 -0.12 -0.04 1.67 1.52 3dvxA1 ARG 183 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 3dvxA1 ARG 183 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3dvxA1 ARG 183 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 3dvxA1 GLU 184 H 0.00 0.53 -0.16 -0.55 8.60 8.43 3dvxA1 GLU 184 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 3dvxA1 GLU 184 HB2 0.00 0.12 0.17 -0.04 2.09 2.35 3dvxA1 GLU 184 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 3dvxA1 GLU 184 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 3dvxA1 GLU 184 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 3dvxA1 GLU 185 H 0.03 0.29 -0.40 -0.55 8.60 7.98 3dvxA1 GLU 185 HA 0.03 0.03 0.55 -0.75 4.29 4.14 3dvxA1 GLU 185 HB2 0.05 0.05 0.19 -0.04 2.09 2.34 3dvxA1 GLU 185 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 3dvxA1 GLU 185 HG2 0.06 -0.06 0.02 -0.04 2.34 2.32 3dvxA1 GLU 185 HG3 0.05 0.19 0.05 -0.04 2.34 2.59 3dvxA1 ARG 186 H 0.02 0.54 -0.08 -0.55 8.46 8.39 3dvxA1 ARG 186 HA 0.02 -0.01 0.55 -0.75 4.34 4.14 3dvxA1 ARG 186 HB2 0.02 0.12 0.24 -0.04 1.90 2.23 3dvxA1 ARG 186 HB3 0.01 -0.09 -0.01 -0.04 1.80 1.67 3dvxA1 ARG 186 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 3dvxA1 ARG 186 HG3 0.02 0.04 -0.01 -0.04 1.67 1.68 3dvxA1 ARG 186 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 3dvxA1 ARG 186 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 3dvxA1 LYS 187 H 0.01 0.42 -0.11 -0.55 8.42 8.19 3dvxA1 LYS 187 HA 0.01 -0.12 0.23 -0.75 4.32 3.68 3dvxA1 LYS 187 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 3dvxA1 LYS 187 HB3 0.01 0.08 0.05 -0.04 1.79 1.90 3dvxA1 LYS 187 HG2 0.01 0.19 -0.05 -0.04 1.46 1.57 3dvxA1 LYS 187 HG3 0.01 -0.09 0.05 -0.04 1.46 1.39 3dvxA1 LYS 187 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 3dvxA1 LYS 187 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 3dvxA1 LYS 187 HE2 0.01 0.14 0.02 -0.04 2.99 3.11 3dvxA1 LYS 187 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 3dvxA1 ARG 188 H 0.01 0.01 0.17 -0.55 8.46 8.10 3dvxA1 ARG 188 HA 0.01 0.17 0.65 -0.75 4.34 4.41 3dvxA1 GLN 189 H 0.01 0.05 0.10 -0.55 8.47 8.08 3dvxA1 GLN 189 HA 0.01 0.24 0.76 -0.75 4.36 4.61 3dvxA1 THR 190 H 0.00 0.10 0.06 -0.55 8.28 7.90 3dvxA1 THR 190 HA 0.00 0.28 0.80 -0.75 4.39 4.72