============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 8 0.900 14.258 1.767 -5.294 -99.200 -91.000 TYR 27 0.840 10.595 5.690 5.934 -99.200 -91.000 PHE 34 1.000 2.556 8.045 5.545 -99.200 -91.000 HIS 46 0.900 -15.280 -19.454 -10.142 -99.200 -91.000 TYR 54 0.840 -20.497 -2.757 4.125 -99.200 -91.000 PHE 61 1.000 -8.098 -10.251 3.109 -99.200 -91.000 TRP 66 1.040 0.345 -5.328 7.753 -99.200 -91.000 TRP6 66 1.020 -0.118 -4.409 9.876 -99.200 -91.000 PHE 76 1.000 0.792 5.614 -7.509 -99.200 -91.000 TYR 85 0.840 -3.961 13.247 9.604 -99.200 -91.000 TYR 91 0.840 3.452 2.095 4.110 -99.200 -91.000 TYR 93 0.840 6.493 -2.455 -3.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f3vA8 ALA 1 HA -0.01 -0.09 0.19 -0.75 4.34 3.68 2f3vA8 ALA 1 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 2f3vA8 THR 2 H -0.01 0.13 0.01 -0.55 8.28 7.86 2f3vA8 THR 2 HA -0.02 0.20 0.91 -0.75 4.39 4.73 2f3vA8 THR 2 HB -0.02 -0.03 0.18 -0.04 4.32 4.42 2f3vA8 THR 2 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 2f3vA8 SER 3 H -0.03 0.28 -0.01 -0.55 8.46 8.16 2f3vA8 SER 3 HA -0.03 0.14 0.83 -0.75 4.49 4.68 2f3vA8 SER 3 HB2 -0.02 0.01 -0.06 -0.04 3.95 3.83 2f3vA8 SER 3 HB3 -0.03 0.02 0.10 -0.04 3.93 3.97 2f3vA8 THR 4 H -0.04 0.23 0.10 -0.55 8.28 8.02 2f3vA8 THR 4 HA -0.09 0.15 0.86 -0.75 4.39 4.56 2f3vA8 THR 4 HB -0.06 0.01 -0.09 -0.04 4.32 4.14 2f3vA8 THR 4 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 2f3vA8 LYS 5 H -0.15 0.20 0.09 -0.55 8.42 8.00 2f3vA8 LYS 5 HA -0.05 0.13 0.74 -0.75 4.32 4.39 2f3vA8 LYS 5 HB2 -0.11 0.02 0.05 -0.04 1.87 1.79 2f3vA8 LYS 5 HB3 -0.15 -0.03 0.06 -0.04 1.79 1.63 2f3vA8 LYS 5 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 2f3vA8 LYS 5 HG3 -0.02 0.04 0.00 -0.04 1.46 1.44 2f3vA8 LYS 5 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.52 2f3vA8 LYS 5 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2f3vA8 LYS 5 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2f3vA8 LYS 5 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2f3vA8 LYS 6 H -0.01 0.25 0.17 -0.55 8.42 8.27 2f3vA8 LYS 6 HA 0.06 0.13 0.91 -0.75 4.32 4.65 2f3vA8 LYS 6 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 2f3vA8 LYS 6 HB3 0.06 0.07 -0.01 -0.04 1.79 1.87 2f3vA8 LYS 6 HG2 0.01 0.01 -0.15 -0.04 1.46 1.29 2f3vA8 LYS 6 HG3 -0.02 -0.03 -0.43 -0.04 1.46 0.93 2f3vA8 LYS 6 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 2f3vA8 LYS 6 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2f3vA8 LYS 6 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2f3vA8 LYS 6 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 2f3vA8 LEU 7 H 0.15 0.12 0.06 -0.55 8.37 8.15 2f3vA8 LEU 7 HA 0.09 0.16 0.82 -0.75 4.35 4.67 2f3vA8 LEU 7 HB2 0.16 -0.15 -0.07 -0.04 1.64 1.54 2f3vA8 LEU 7 HB3 0.08 0.15 -0.07 -0.04 1.64 1.77 2f3vA8 LEU 7 HG 0.05 -0.04 0.07 -0.04 1.64 1.69 2f3vA8 LEU 7 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 2f3vA8 LEU 7 HD23 0.08 0.00 -0.04 -0.04 0.89 0.90 2f3vA8 HIS 8 H 0.12 0.16 0.07 -0.55 8.41 8.21 2f3vA8 HIS 8 HA -0.02 0.22 0.96 -0.75 4.63 5.04 2f3vA8 HIS 8 HB2 0.01 0.00 -0.05 -0.04 3.26 3.18 2f3vA8 HIS 8 HB3 -0.00 -0.02 0.22 -0.04 3.20 3.35 2f3vA8 HIS 8 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.89 2f3vA8 HIS 8 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.70 2f3vA8 LYS 9 H -0.13 0.27 0.05 -0.55 8.42 8.05 2f3vA8 LYS 9 HA -0.13 0.18 0.96 -0.75 4.32 4.57 2f3vA8 LYS 9 HB2 -0.07 -0.02 -0.10 -0.04 1.87 1.64 2f3vA8 LYS 9 HB3 -0.16 -0.02 -0.02 -0.04 1.79 1.54 2f3vA8 LYS 9 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2f3vA8 LYS 9 HG3 0.07 -0.01 0.14 -0.04 1.46 1.61 2f3vA8 LYS 9 HD2 0.18 -0.00 0.05 -0.04 1.69 1.87 2f3vA8 LYS 9 HD3 0.01 0.12 0.02 -0.04 1.68 1.79 2f3vA8 LYS 9 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2f3vA8 LYS 9 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.81 2f3vA8 GLU 10 H -0.14 0.11 0.17 -0.55 8.60 8.20 2f3vA8 GLU 10 HA -0.22 0.24 0.91 -0.75 4.29 4.46 2f3vA8 GLU 10 HB2 -0.18 -0.01 0.06 -0.04 2.09 1.92 2f3vA8 GLU 10 HB3 -0.14 0.08 0.15 -0.04 1.99 2.03 2f3vA8 GLU 10 HG2 -0.16 0.03 -0.01 -0.04 2.34 2.16 2f3vA8 GLU 10 HG3 -0.24 -0.08 -0.23 -0.04 2.34 1.74 2f3vA8 PRO 11 HA -0.01 0.14 0.65 -0.51 4.44 4.71 2f3vA8 PRO 11 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.20 2f3vA8 PRO 11 HB3 -0.02 -0.11 0.03 -0.04 2.02 1.87 2f3vA8 PRO 11 HG2 -0.05 0.06 0.00 -0.04 2.03 2.01 2f3vA8 PRO 11 HG3 -0.05 0.05 -0.16 -0.04 2.03 1.82 2f3vA8 PRO 11 HD2 -0.11 0.09 0.24 -0.04 3.68 3.86 2f3vA8 PRO 11 HD3 -0.15 0.17 0.26 -0.04 3.65 3.88 2f3vA8 ALA 12 H 0.11 0.13 0.05 -0.55 8.40 8.13 2f3vA8 ALA 12 HA -0.01 0.23 0.98 -0.75 4.34 4.78 2f3vA8 ALA 12 HB3 0.10 -0.02 0.09 -0.04 1.41 1.54 2f3vA8 THR 13 H 0.13 0.17 0.20 -0.55 8.28 8.23 2f3vA8 THR 13 HA 0.01 0.06 0.36 -0.75 4.39 4.06 2f3vA8 THR 13 HB -0.02 0.10 -0.01 -0.04 4.32 4.35 2f3vA8 THR 13 HG23 -0.03 0.02 0.16 -0.04 1.22 1.33 2f3vA8 LEU 14 H -0.16 0.20 0.15 -0.55 8.37 8.02 2f3vA8 LEU 14 HA 0.26 0.08 0.72 -0.75 4.35 4.65 2f3vA8 LEU 14 HB2 -1.85 -0.03 -0.07 -0.04 1.64 -0.35 2f3vA8 LEU 14 HB3 -1.41 0.06 0.04 -0.04 1.64 0.30 2f3vA8 LEU 14 HG -0.36 -0.10 0.18 -0.04 1.64 1.32 2f3vA8 LEU 14 HD13 -0.44 0.01 -0.13 -0.04 0.93 0.32 2f3vA8 LEU 14 HD23 -0.62 0.04 0.12 -0.04 0.89 0.39 2f3vA8 ILE 15 H 0.35 0.14 0.10 -0.55 8.25 8.29 2f3vA8 ILE 15 HA 0.02 0.23 0.92 -0.75 4.18 4.60 2f3vA8 ILE 15 HB 0.11 -0.08 0.15 -0.04 1.89 2.03 2f3vA8 ILE 15 HG12 0.06 0.06 -0.39 -0.04 1.49 1.17 2f3vA8 ILE 15 HG13 0.13 0.10 -0.05 -0.04 1.21 1.35 2f3vA8 ILE 15 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.84 2f3vA8 ILE 15 HD13 0.07 -0.03 -0.49 -0.04 0.88 0.38 2f3vA8 LYS 16 H 0.20 0.29 0.20 -0.55 8.42 8.55 2f3vA8 LYS 16 HA 0.18 0.20 0.75 -0.75 4.32 4.69 2f3vA8 LYS 16 HB2 0.07 -0.06 0.01 -0.04 1.87 1.85 2f3vA8 LYS 16 HB3 0.07 -0.01 -0.06 -0.04 1.79 1.75 2f3vA8 LYS 16 HG2 0.06 0.02 -0.00 -0.04 1.46 1.50 2f3vA8 LYS 16 HG3 0.06 0.23 -0.49 -0.04 1.46 1.23 2f3vA8 LYS 16 HD2 0.03 0.04 -0.11 -0.04 1.69 1.61 2f3vA8 LYS 16 HD3 0.04 -0.06 -0.09 -0.04 1.68 1.52 2f3vA8 LYS 16 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2f3vA8 LYS 16 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 2f3vA8 ALA 17 H 0.17 0.29 0.04 -0.55 8.40 8.35 2f3vA8 ALA 17 HA -0.04 0.10 0.97 -0.75 4.34 4.62 2f3vA8 ALA 17 HB3 -0.11 0.03 -0.09 -0.04 1.41 1.19 2f3vA8 ILE 18 H -0.03 0.18 0.08 -0.55 8.25 7.93 2f3vA8 ILE 18 HA 0.01 0.10 0.37 -0.75 4.18 3.90 2f3vA8 ILE 18 HB -0.01 0.05 0.11 -0.04 1.89 2.00 2f3vA8 ILE 18 HG12 -0.02 -0.14 -0.01 -0.04 1.49 1.27 2f3vA8 ILE 18 HG13 -0.01 0.08 -0.16 -0.04 1.21 1.08 2f3vA8 ILE 18 HG23 -0.05 0.00 0.17 -0.04 0.93 1.01 2f3vA8 ILE 18 HD13 -0.01 0.01 0.00 -0.04 0.88 0.85 2f3vA8 ASP 19 H -0.04 -0.06 0.01 -0.55 8.40 7.77 2f3vA8 ASP 19 HA -0.01 0.32 0.95 -0.75 4.63 5.14 2f3vA8 ASP 19 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.70 2f3vA8 ASP 19 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.65 2f3vA8 GLY 20 H -0.05 -0.01 0.12 -0.55 8.43 7.94 2f3vA8 GLY 20 HA2 -0.10 0.13 0.22 -0.51 4.01 3.75 2f3vA8 GLY 20 HA3 -0.05 0.07 0.30 -0.51 4.01 3.82 2f3vA8 ASP 21 H -0.09 -0.13 0.18 -0.55 8.40 7.81 2f3vA8 ASP 21 HA -0.08 0.31 0.99 -0.75 4.63 5.09 2f3vA8 ASP 21 HB2 -0.06 -0.07 0.00 -0.04 2.71 2.54 2f3vA8 ASP 21 HB3 -0.09 0.01 0.04 -0.04 2.70 2.62 2f3vA8 THR 22 H -0.12 -0.08 0.17 -0.55 8.28 7.70 2f3vA8 THR 22 HA -0.17 0.08 0.65 -0.75 4.39 4.20 2f3vA8 THR 22 HB -0.23 0.15 -0.11 -0.04 4.32 4.09 2f3vA8 THR 22 HG23 -0.15 -0.03 -0.02 -0.04 1.22 0.98 2f3vA8 VAL 23 H -0.18 0.18 -0.16 -0.55 8.24 7.53 2f3vA8 VAL 23 HA -0.10 0.13 0.88 -0.75 4.13 4.28 2f3vA8 VAL 23 HB -0.31 0.04 -0.07 -0.04 2.12 1.73 2f3vA8 VAL 23 HG13 -0.13 0.03 -0.13 -0.04 0.97 0.70 2f3vA8 VAL 23 HG23 -0.36 -0.04 -0.36 -0.04 0.95 0.16 2f3vA8 LYS 24 H -0.01 0.21 0.19 -0.55 8.42 8.25 2f3vA8 LYS 24 HA -0.00 0.24 0.27 -0.75 4.32 4.08 2f3vA8 LYS 24 HB2 0.04 0.02 -0.05 -0.04 1.87 1.84 2f3vA8 LYS 24 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.69 2f3vA8 LYS 24 HG2 0.05 0.00 0.24 -0.04 1.46 1.71 2f3vA8 LYS 24 HG3 0.05 0.02 -0.07 -0.04 1.46 1.43 2f3vA8 LYS 24 HD2 0.01 0.01 -0.03 -0.04 1.69 1.65 2f3vA8 LYS 24 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2f3vA8 LYS 24 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 2f3vA8 LYS 24 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.93 2f3vA8 LEU 25 H 0.06 0.07 0.34 -0.55 8.37 8.29 2f3vA8 LEU 25 HA 0.12 0.19 0.83 -0.75 4.35 4.73 2f3vA8 LEU 25 HB2 0.15 -0.08 0.10 -0.04 1.64 1.77 2f3vA8 LEU 25 HB3 0.10 0.07 -0.01 -0.04 1.64 1.77 2f3vA8 LEU 25 HG 0.03 -0.06 0.21 -0.04 1.64 1.78 2f3vA8 LEU 25 HD13 0.31 -0.01 -0.17 -0.04 0.93 1.02 2f3vA8 LEU 25 HD23 -0.68 0.03 0.00 -0.04 0.89 0.20 2f3vA8 MET 26 H 0.09 0.24 0.06 -0.55 8.47 8.31 2f3vA8 MET 26 HA 0.08 0.14 0.51 -0.75 4.52 4.50 2f3vA8 MET 26 HB2 0.04 0.01 0.08 -0.04 2.15 2.24 2f3vA8 MET 26 HB3 0.03 -0.03 -0.04 -0.04 2.03 1.95 2f3vA8 MET 26 HG2 0.04 -0.01 -0.14 -0.04 2.63 2.48 2f3vA8 MET 26 HG3 0.02 0.05 -0.08 -0.04 2.56 2.51 2f3vA8 MET 26 HE3 0.03 0.01 -0.12 -0.04 2.10 1.98 2f3vA8 TYR 27 H 0.17 0.70 0.15 -0.55 8.29 8.77 2f3vA8 TYR 27 HA 0.02 0.17 0.93 -0.75 4.56 4.93 2f3vA8 TYR 27 HB2 0.04 -0.05 -0.11 -0.04 3.06 2.90 2f3vA8 TYR 27 HB3 0.03 0.11 0.13 -0.04 2.98 3.21 2f3vA8 TYR 27 HD2 0.02 -0.02 -0.16 -0.04 7.15 6.95 2f3vA8 TYR 27 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.73 2f3vA8 LYS 28 H -0.13 0.27 0.03 -0.55 8.42 8.03 2f3vA8 LYS 28 HA -0.05 0.06 0.30 -0.75 4.32 3.88 2f3vA8 LYS 28 HB2 0.18 0.17 -0.26 -0.04 1.87 1.91 2f3vA8 LYS 28 HB3 0.05 0.01 0.25 -0.04 1.79 2.06 2f3vA8 LYS 28 HG2 -0.19 -0.01 0.03 -0.04 1.46 1.25 2f3vA8 LYS 28 HG3 -0.06 0.02 -0.06 -0.04 1.46 1.32 2f3vA8 LYS 28 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2f3vA8 LYS 28 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.65 2f3vA8 LYS 28 HE2 -0.05 0.00 0.01 -0.04 2.99 2.90 2f3vA8 LYS 28 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2f3vA8 GLY 29 H 0.04 0.03 -0.48 -0.55 8.43 7.46 2f3vA8 GLY 29 HA2 0.03 -0.02 0.21 -0.51 4.01 3.72 2f3vA8 GLY 29 HA3 0.03 0.17 0.58 -0.51 4.01 4.29 2f3vA8 GLN 30 H 0.11 0.45 -0.61 -0.55 8.47 7.88 2f3vA8 GLN 30 HA 0.07 0.17 0.80 -0.75 4.36 4.65 2f3vA8 GLN 30 HB2 0.13 0.15 0.09 -0.04 2.15 2.48 2f3vA8 GLN 30 HB3 0.08 0.03 -0.03 -0.04 2.02 2.06 2f3vA8 GLN 30 HG2 0.06 -0.00 -0.14 -0.04 2.40 2.27 2f3vA8 GLN 30 HG3 0.07 -0.00 -0.02 -0.04 2.39 2.39 2f3vA8 GLN 30 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 2f3vA8 GLN 30 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 2f3vA8 PRO 31 HA 0.08 0.21 0.56 -0.51 4.44 4.78 2f3vA8 PRO 31 HB2 0.04 -0.05 -0.04 -0.04 2.28 2.19 2f3vA8 PRO 31 HB3 0.05 0.03 0.04 -0.04 2.02 2.10 2f3vA8 PRO 31 HG2 0.05 0.01 0.13 -0.04 2.03 2.18 2f3vA8 PRO 31 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 2f3vA8 PRO 31 HD2 0.06 0.09 0.23 -0.04 3.68 4.02 2f3vA8 PRO 31 HD3 0.05 0.21 0.23 -0.04 3.65 4.09 2f3vA8 MET 32 H 0.10 0.19 0.32 -0.55 8.47 8.53 2f3vA8 MET 32 HA 0.32 0.20 0.91 -0.75 4.52 5.20 2f3vA8 MET 32 HB2 0.10 -0.03 0.13 -0.04 2.15 2.31 2f3vA8 MET 32 HB3 0.10 -0.00 -0.03 -0.04 2.03 2.05 2f3vA8 MET 32 HG2 0.07 0.12 -0.54 -0.04 2.63 2.24 2f3vA8 MET 32 HG3 -0.11 -0.01 -0.10 -0.04 2.56 2.30 2f3vA8 MET 32 HE3 -0.48 0.01 -0.06 -0.04 2.10 1.54 2f3vA8 THR 33 H -0.06 0.25 -0.02 -0.55 8.28 7.89 2f3vA8 THR 33 HA -0.10 0.31 0.31 -0.75 4.39 4.17 2f3vA8 THR 33 HB -0.32 -0.01 0.04 -0.04 4.32 3.98 2f3vA8 THR 33 HG23 -0.10 -0.00 -0.28 -0.04 1.22 0.79 2f3vA8 PHE 34 H -0.03 0.61 0.01 -0.55 8.34 8.38 2f3vA8 PHE 34 HA -0.12 0.13 0.74 -0.75 4.62 4.61 2f3vA8 PHE 34 HB2 0.02 0.03 0.03 -0.04 3.15 3.18 2f3vA8 PHE 34 HB3 0.08 0.20 0.04 -0.04 3.06 3.34 2f3vA8 PHE 34 HD2 -0.08 0.15 -0.47 -0.04 7.28 6.84 2f3vA8 PHE 34 HE2 -0.05 -0.06 0.03 -0.04 7.38 7.26 2f3vA8 PHE 34 HZ -0.05 0.10 -0.03 -0.04 7.32 7.30 2f3vA8 ARG 35 H -0.08 0.33 0.11 -0.55 8.46 8.27 2f3vA8 ARG 35 HA -0.02 0.18 0.76 -0.75 4.34 4.51 2f3vA8 ARG 35 HB2 -0.21 -0.16 -0.32 -0.04 1.90 1.18 2f3vA8 ARG 35 HB3 -0.16 -0.04 -0.57 -0.04 1.80 0.99 2f3vA8 ARG 35 HG2 -0.31 -0.06 -0.34 -0.04 1.67 0.92 2f3vA8 ARG 35 HG3 -0.20 0.02 -0.21 -0.04 1.67 1.24 2f3vA8 ARG 35 HD2 -0.30 0.12 -0.04 -0.04 3.22 2.96 2f3vA8 ARG 35 HD3 -0.67 -0.03 -0.14 -0.04 3.22 2.34 2f3vA8 LEU 36 H -0.01 0.17 0.00 -0.55 8.37 7.99 2f3vA8 LEU 36 HA -0.06 0.21 0.75 -0.75 4.35 4.49 2f3vA8 LEU 36 HB2 -0.02 0.00 -0.83 -0.04 1.64 0.74 2f3vA8 LEU 36 HB3 -0.04 -0.11 0.10 -0.04 1.64 1.55 2f3vA8 LEU 36 HG -0.05 -0.02 -0.06 -0.04 1.64 1.47 2f3vA8 LEU 36 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.90 2f3vA8 LEU 36 HD23 -0.06 -0.02 0.07 -0.04 0.89 0.84 2f3vA8 LEU 37 H -0.08 0.33 0.12 -0.55 8.37 8.19 2f3vA8 LEU 37 HA -0.08 0.17 0.76 -0.75 4.35 4.44 2f3vA8 LEU 37 HB2 -0.12 -0.03 -0.01 -0.04 1.64 1.44 2f3vA8 LEU 37 HB3 -0.10 0.11 -0.15 -0.04 1.64 1.46 2f3vA8 LEU 37 HG -0.10 0.05 0.03 -0.04 1.64 1.58 2f3vA8 LEU 37 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.73 2f3vA8 LEU 37 HD23 -0.17 -0.03 -0.22 -0.04 0.89 0.43 2f3vA8 LEU 38 H -0.12 0.22 0.00 -0.55 8.37 7.93 2f3vA8 LEU 38 HA -0.11 0.07 0.67 -0.75 4.35 4.22 2f3vA8 LEU 38 HB2 -0.08 0.00 0.01 -0.04 1.64 1.53 2f3vA8 LEU 38 HB3 -0.07 0.09 -0.08 -0.04 1.64 1.54 2f3vA8 LEU 38 HG -0.08 -0.01 0.14 -0.04 1.64 1.65 2f3vA8 LEU 38 HD13 -0.06 0.01 0.00 -0.04 0.93 0.85 2f3vA8 LEU 38 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 2f3vA8 VAL 39 H -0.24 0.12 0.01 -0.55 8.24 7.59 2f3vA8 VAL 39 HA -0.28 0.16 0.79 -0.75 4.13 4.05 2f3vA8 VAL 39 HB -0.92 0.07 -0.04 -0.04 2.12 1.18 2f3vA8 VAL 39 HG13 -1.13 -0.02 -0.08 -0.04 0.97 -0.30 2f3vA8 VAL 39 HG23 -0.48 -0.01 0.04 -0.04 0.95 0.46 2f3vA8 ASP 40 H -0.11 0.23 0.05 -0.55 8.40 8.03 2f3vA8 ASP 40 HA -0.03 0.27 0.84 -0.75 4.63 4.96 2f3vA8 ASP 40 HB2 -0.05 -0.05 0.14 -0.04 2.71 2.71 2f3vA8 ASP 40 HB3 -0.04 0.06 -0.04 -0.04 2.70 2.65 2f3vA8 THR 41 H 0.04 0.23 -0.02 -0.55 8.28 7.98 2f3vA8 THR 41 HA 0.02 0.06 0.53 -0.75 4.39 4.25 2f3vA8 THR 41 HB 0.07 0.16 -0.03 -0.04 4.32 4.47 2f3vA8 THR 41 HG23 0.02 0.00 0.01 -0.04 1.22 1.21 2f3vA8 PRO 42 HA 0.04 -0.02 0.37 -0.51 4.44 4.33 2f3vA8 PRO 42 HB2 0.04 0.16 -0.11 -0.04 2.28 2.33 2f3vA8 PRO 42 HB3 0.03 0.02 0.09 -0.04 2.02 2.13 2f3vA8 PRO 42 HG2 0.01 0.12 -0.12 -0.04 2.03 1.99 2f3vA8 PRO 42 HG3 0.01 0.07 -0.17 -0.04 2.03 1.90 2f3vA8 PRO 42 HD2 0.01 -0.03 -0.06 -0.04 3.68 3.56 2f3vA8 PRO 42 HD3 0.01 0.01 -0.31 -0.04 3.65 3.31 2f3vA8 GLU 43 H 0.04 0.08 0.15 -0.55 8.60 8.32 2f3vA8 GLU 43 HA 0.04 0.27 0.80 -0.75 4.29 4.65 2f3vA8 GLU 43 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 2f3vA8 GLU 43 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 2f3vA8 GLU 43 HG2 0.02 -0.02 0.05 -0.04 2.34 2.34 2f3vA8 GLU 43 HG3 0.02 0.01 0.16 -0.04 2.34 2.49 2f3vA8 THR 44 H 0.04 0.00 -0.17 -0.55 8.28 7.61 2f3vA8 THR 44 HA 0.03 0.16 0.92 -0.75 4.39 4.75 2f3vA8 THR 44 HB 0.03 -0.02 -0.03 -0.04 4.32 4.26 2f3vA8 THR 44 HG23 0.04 -0.02 0.03 -0.04 1.22 1.23 2f3vA8 LYS 45 H 0.03 0.12 0.06 -0.55 8.42 8.08 2f3vA8 LYS 45 HA 0.00 0.02 0.27 -0.75 4.32 3.85 2f3vA8 LYS 45 HB2 0.08 0.25 -0.21 -0.04 1.87 1.96 2f3vA8 LYS 45 HB3 -0.11 -0.19 0.21 -0.04 1.79 1.66 2f3vA8 LYS 45 HG2 -0.06 0.02 -0.02 -0.04 1.46 1.36 2f3vA8 LYS 45 HG3 -0.03 0.01 0.03 -0.04 1.46 1.42 2f3vA8 LYS 45 HD2 0.02 -0.23 -0.32 -0.04 1.69 1.12 2f3vA8 LYS 45 HD3 0.02 0.05 -0.16 -0.04 1.68 1.55 2f3vA8 LYS 45 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2f3vA8 LYS 45 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2f3vA8 HIS 46 H -0.00 0.06 0.11 -0.55 8.41 8.03 2f3vA8 HIS 46 HA 0.01 0.12 0.43 -0.75 4.63 4.44 2f3vA8 HIS 46 HB2 0.01 0.05 -0.05 -0.04 3.26 3.23 2f3vA8 HIS 46 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 2f3vA8 HIS 46 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 2f3vA8 HIS 46 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 2f3vA8 PRO 47 HA 0.03 -0.01 0.29 -0.51 4.44 4.25 2f3vA8 PRO 47 HB2 0.03 -0.11 0.07 -0.04 2.28 2.23 2f3vA8 PRO 47 HB3 0.05 0.40 -0.01 -0.04 2.02 2.42 2f3vA8 PRO 47 HG2 0.04 -0.03 0.14 -0.04 2.03 2.13 2f3vA8 PRO 47 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 2f3vA8 PRO 47 HD2 0.08 -0.01 0.18 -0.04 3.68 3.89 2f3vA8 PRO 47 HD3 0.07 0.33 0.18 -0.04 3.65 4.19 2f3vA8 LYS 48 H -0.04 0.24 0.13 -0.55 8.42 8.19 2f3vA8 LYS 48 HA -0.07 0.13 0.92 -0.75 4.32 4.55 2f3vA8 LYS 48 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.73 2f3vA8 LYS 48 HB3 -0.26 0.01 -0.11 -0.04 1.79 1.39 2f3vA8 LYS 48 HG2 -0.42 0.09 0.06 -0.04 1.46 1.16 2f3vA8 LYS 48 HG3 -0.10 -0.01 0.24 -0.04 1.46 1.55 2f3vA8 LYS 48 HD2 -0.07 0.03 0.10 -0.04 1.69 1.70 2f3vA8 LYS 48 HD3 -0.14 -0.03 0.03 -0.04 1.68 1.50 2f3vA8 LYS 48 HE2 -0.04 0.02 0.06 -0.04 2.99 2.99 2f3vA8 LYS 48 HE3 -0.03 -0.03 0.04 -0.04 2.99 2.94 2f3vA8 LYS 49 H -0.03 0.19 0.02 -0.55 8.42 8.05 2f3vA8 LYS 49 HA -0.03 0.03 0.31 -0.75 4.32 3.89 2f3vA8 LYS 49 HB2 -0.03 -0.05 -0.12 -0.04 1.87 1.62 2f3vA8 LYS 49 HB3 -0.03 0.12 0.17 -0.04 1.79 2.01 2f3vA8 LYS 49 HG2 -0.03 -0.00 -0.03 -0.04 1.46 1.36 2f3vA8 LYS 49 HG3 -0.03 0.01 -0.06 -0.04 1.46 1.34 2f3vA8 LYS 49 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2f3vA8 LYS 49 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2f3vA8 LYS 49 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2f3vA8 LYS 49 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.92 2f3vA8 GLY 50 H -0.01 0.09 -0.34 -0.55 8.43 7.62 2f3vA8 GLY 50 HA2 0.00 0.29 0.86 -0.51 4.01 4.66 2f3vA8 GLY 50 HA3 0.01 -0.13 0.20 -0.51 4.01 3.58 2f3vA8 VAL 51 H 0.03 0.04 -0.04 -0.55 8.24 7.72 2f3vA8 VAL 51 HA 0.01 0.08 0.49 -0.75 4.13 3.96 2f3vA8 VAL 51 HB 0.06 0.06 0.09 -0.04 2.12 2.29 2f3vA8 VAL 51 HG13 0.06 -0.00 0.02 -0.04 0.97 1.00 2f3vA8 VAL 51 HG23 0.06 -0.02 0.02 -0.04 0.95 0.97 2f3vA8 GLU 52 H -0.05 0.08 0.16 -0.55 8.60 8.24 2f3vA8 GLU 52 HA -0.07 0.22 0.71 -0.75 4.29 4.39 2f3vA8 GLU 52 HB2 -0.23 -0.01 0.01 -0.04 2.09 1.81 2f3vA8 GLU 52 HB3 -0.16 -0.05 0.07 -0.04 1.99 1.81 2f3vA8 GLU 52 HG2 -0.08 0.02 -0.04 -0.04 2.34 2.19 2f3vA8 GLU 52 HG3 -0.07 0.09 -0.18 -0.04 2.34 2.14 2f3vA8 LYS 53 H -0.10 0.19 0.06 -0.55 8.42 8.01 2f3vA8 LYS 53 HA -0.03 0.03 0.62 -0.75 4.32 4.18 2f3vA8 LYS 53 HB2 -0.07 0.01 0.15 -0.04 1.87 1.92 2f3vA8 LYS 53 HB3 -0.06 0.05 0.22 -0.04 1.79 1.97 2f3vA8 LYS 53 HG2 -0.07 -0.13 0.12 -0.04 1.46 1.35 2f3vA8 LYS 53 HG3 -0.07 0.14 0.21 -0.04 1.46 1.71 2f3vA8 LYS 53 HD2 -0.03 0.02 -0.10 -0.04 1.69 1.55 2f3vA8 LYS 53 HD3 -0.01 -0.22 -0.02 -0.04 1.68 1.38 2f3vA8 LYS 53 HE2 -0.04 -0.04 0.07 -0.04 2.99 2.94 2f3vA8 LYS 53 HE3 -0.06 0.07 0.15 -0.04 2.99 3.12 2f3vA8 TYR 54 H 0.09 0.25 0.22 -0.55 8.29 8.31 2f3vA8 TYR 54 HA -0.01 0.21 0.65 -0.75 4.56 4.66 2f3vA8 TYR 54 HB2 0.00 0.04 0.12 -0.04 3.06 3.18 2f3vA8 TYR 54 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.88 2f3vA8 TYR 54 HD2 -0.00 0.01 0.07 -0.04 7.15 7.19 2f3vA8 TYR 54 HE2 -0.00 0.02 0.01 -0.04 6.85 6.83 2f3vA8 GLY 55 H 0.10 -0.04 0.01 -0.55 8.43 7.96 2f3vA8 GLY 55 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 2f3vA8 GLY 55 HA3 0.05 0.33 0.90 -0.51 4.01 4.78 2f3vA8 PRO 56 HA 0.02 0.13 0.37 -0.51 4.44 4.45 2f3vA8 PRO 56 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 2f3vA8 PRO 56 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 2f3vA8 PRO 56 HG2 -0.04 0.09 0.03 -0.04 2.03 2.07 2f3vA8 PRO 56 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 2f3vA8 PRO 56 HD2 0.03 0.07 -0.16 -0.04 3.68 3.58 2f3vA8 PRO 56 HD3 0.02 0.24 0.10 -0.04 3.65 3.97 2f3vA8 GLU 57 H 0.07 0.04 -0.42 -0.55 8.60 7.74 2f3vA8 GLU 57 HA 0.08 0.16 0.45 -0.75 4.29 4.22 2f3vA8 GLU 57 HB2 0.10 0.02 0.09 -0.04 2.09 2.27 2f3vA8 GLU 57 HB3 0.10 -0.06 0.07 -0.04 1.99 2.05 2f3vA8 GLU 57 HG2 0.14 0.00 0.09 -0.04 2.34 2.53 2f3vA8 GLU 57 HG3 0.11 0.03 0.03 -0.04 2.34 2.47 2f3vA8 ALA 58 H 0.05 0.22 -0.15 -0.55 8.40 7.97 2f3vA8 ALA 58 HA 0.09 0.05 0.53 -0.75 4.34 4.25 2f3vA8 ALA 58 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 2f3vA8 SER 59 H 0.04 0.26 -0.22 -0.55 8.46 7.99 2f3vA8 SER 59 HA 0.02 0.15 0.46 -0.75 4.49 4.37 2f3vA8 SER 59 HB2 0.02 -0.14 0.10 -0.04 3.95 3.89 2f3vA8 SER 59 HB3 0.04 0.04 0.07 -0.04 3.93 4.04 2f3vA8 ALA 60 H 0.09 0.23 -0.45 -0.55 8.40 7.71 2f3vA8 ALA 60 HA 0.07 0.13 0.61 -0.75 4.34 4.40 2f3vA8 ALA 60 HB3 0.05 0.04 0.07 -0.04 1.41 1.52 2f3vA8 PHE 61 H 0.22 0.25 -0.16 -0.55 8.34 8.09 2f3vA8 PHE 61 HA 0.05 0.07 0.43 -0.75 4.62 4.41 2f3vA8 PHE 61 HB2 0.03 0.10 0.24 -0.04 3.15 3.48 2f3vA8 PHE 61 HB3 0.03 0.01 0.09 -0.04 3.06 3.15 2f3vA8 PHE 61 HD2 0.04 0.00 -0.05 -0.04 7.28 7.23 2f3vA8 PHE 61 HE2 0.03 0.03 -0.03 -0.04 7.38 7.36 2f3vA8 PHE 61 HZ 0.02 0.05 -0.03 -0.04 7.32 7.31 2f3vA8 THR 62 H 0.22 0.52 -0.14 -0.55 8.28 8.34 2f3vA8 THR 62 HA 0.35 -0.10 0.45 -0.75 4.39 4.34 2f3vA8 THR 62 HB 0.45 0.02 -0.08 -0.04 4.32 4.68 2f3vA8 THR 62 HG23 -0.15 0.01 0.00 -0.04 1.22 1.04 2f3vA8 LYS 63 H 0.19 0.30 -0.29 -0.55 8.42 8.07 2f3vA8 LYS 63 HA 0.17 0.03 0.27 -0.75 4.32 4.03 2f3vA8 LYS 63 HB2 0.10 0.09 0.16 -0.04 1.87 2.18 2f3vA8 LYS 63 HB3 0.06 0.01 -0.03 -0.04 1.79 1.80 2f3vA8 LYS 63 HG2 0.06 -0.01 0.05 -0.04 1.46 1.52 2f3vA8 LYS 63 HG3 0.14 -0.04 0.04 -0.04 1.46 1.56 2f3vA8 LYS 63 HD2 0.08 -0.03 0.04 -0.04 1.69 1.74 2f3vA8 LYS 63 HD3 0.10 0.17 0.09 -0.04 1.68 2.00 2f3vA8 LYS 63 HE2 0.04 -0.01 0.02 -0.04 2.99 3.01 2f3vA8 LYS 63 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 2f3vA8 LYS 64 H 0.08 0.21 -0.88 -0.55 8.42 7.27 2f3vA8 LYS 64 HA -0.01 0.12 0.71 -0.75 4.32 4.38 2f3vA8 LYS 64 HB2 -0.11 0.08 0.10 -0.04 1.87 1.91 2f3vA8 LYS 64 HB3 -0.19 0.00 0.22 -0.04 1.79 1.78 2f3vA8 LYS 64 HG2 -0.08 -0.01 -0.03 -0.04 1.46 1.31 2f3vA8 LYS 64 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 2f3vA8 LYS 64 HD2 -0.21 -0.02 -0.00 -0.04 1.69 1.42 2f3vA8 LYS 64 HD3 -0.38 -0.02 0.01 -0.04 1.68 1.25 2f3vA8 LYS 64 HE2 -0.08 0.00 -0.02 -0.04 2.99 2.85 2f3vA8 LYS 64 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.79 2f3vA8 MET 65 H 0.07 0.57 0.25 -0.55 8.47 8.81 2f3vA8 MET 65 HA 0.06 0.13 0.76 -0.75 4.52 4.72 2f3vA8 MET 65 HB2 0.21 0.05 0.18 -0.04 2.15 2.54 2f3vA8 MET 65 HB3 0.20 0.01 -0.02 -0.04 2.03 2.19 2f3vA8 MET 65 HG2 0.09 -0.00 0.02 -0.04 2.63 2.69 2f3vA8 MET 65 HG3 0.02 0.02 -0.03 -0.04 2.56 2.53 2f3vA8 MET 65 HE3 0.10 0.01 -0.02 -0.04 2.10 2.15 2f3vA8 TRP 66 H 0.35 0.05 0.27 -0.55 7.97 8.09 2f3vA8 TRP 66 HA 0.06 0.04 0.39 -0.75 4.62 4.36 2f3vA8 TRP 66 HB2 0.09 -0.09 0.17 -0.04 3.23 3.35 2f3vA8 TRP 66 HB3 0.06 -0.02 0.04 -0.04 3.23 3.27 2f3vA8 TRP 66 HD1 0.08 0.17 0.15 -0.04 7.22 7.58 2f3vA8 TRP 66 HE1 0.08 -0.04 -0.01 -0.04 10.20 10.18 2f3vA8 TRP 66 HE3 0.04 -0.01 -0.32 -0.04 7.59 7.26 2f3vA8 TRP 66 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.42 2f3vA8 TRP 66 HZ3 0.02 -0.00 -0.22 -0.04 7.13 6.88 2f3vA8 TRP 66 HH2 0.00 -0.12 -0.26 -0.04 7.19 6.77 2f3vA8 GLU 67 H 0.11 0.21 -0.72 -0.55 8.60 7.66 2f3vA8 GLU 67 HA -0.34 0.09 0.68 -0.75 4.29 3.97 2f3vA8 GLU 67 HB2 0.04 -0.05 0.01 -0.04 2.09 2.05 2f3vA8 GLU 67 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.91 2f3vA8 GLU 67 HG2 -0.21 -0.06 -0.12 -0.04 2.34 1.91 2f3vA8 GLU 67 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.25 2f3vA8 ASN 68 H -0.01 0.19 -0.21 -0.55 8.53 7.96 2f3vA8 ASN 68 HA -0.04 0.04 0.57 -0.75 4.76 4.58 2f3vA8 ASN 68 HB2 -0.01 0.20 0.26 -0.04 2.88 3.28 2f3vA8 ASN 68 HB3 -0.01 -0.06 0.10 -0.04 2.79 2.79 2f3vA8 ASN 68 HD21 -0.02 0.03 0.03 -0.04 7.03 7.02 2f3vA8 ASN 68 HD22 -0.02 -0.07 0.05 -0.04 7.74 7.66 2f3vA8 ALA 69 H 0.01 0.70 0.03 -0.55 8.40 8.59 2f3vA8 ALA 69 HA 0.00 0.10 0.85 -0.75 4.34 4.55 2f3vA8 ALA 69 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 2f3vA8 LYS 70 H 0.01 0.12 0.08 -0.55 8.42 8.08 2f3vA8 LYS 70 HA -0.03 0.23 0.72 -0.75 4.32 4.49 2f3vA8 LYS 70 HB2 0.00 0.01 0.18 -0.04 1.87 2.02 2f3vA8 LYS 70 HB3 0.01 -0.09 0.15 -0.04 1.79 1.82 2f3vA8 LYS 70 HG2 -0.05 0.12 -0.08 -0.04 1.46 1.41 2f3vA8 LYS 70 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 2f3vA8 LYS 70 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2f3vA8 LYS 70 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 2f3vA8 LYS 70 HE2 -0.06 0.02 0.00 -0.04 2.99 2.91 2f3vA8 LYS 70 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.92 2f3vA8 LYS 71 H 0.08 0.46 -0.02 -0.55 8.42 8.39 2f3vA8 LYS 71 HA 0.13 -0.22 0.81 -0.75 4.32 4.29 2f3vA8 LYS 71 HB2 0.18 0.15 0.21 -0.04 1.87 2.37 2f3vA8 LYS 71 HB3 0.13 -0.06 0.04 -0.04 1.79 1.86 2f3vA8 LYS 71 HG2 0.31 0.08 0.10 -0.04 1.46 1.90 2f3vA8 LYS 71 HG3 0.22 -0.06 -0.03 -0.04 1.46 1.55 2f3vA8 LYS 71 HD2 0.10 -0.20 -0.90 -0.04 1.69 0.64 2f3vA8 LYS 71 HD3 0.15 0.13 -0.40 -0.04 1.68 1.53 2f3vA8 LYS 71 HE2 0.11 0.01 -0.12 -0.04 2.99 2.95 2f3vA8 LYS 71 HE3 0.08 -0.02 -0.20 -0.04 2.99 2.81 2f3vA8 ILE 72 H 0.15 0.10 -0.12 -0.55 8.25 7.82 2f3vA8 ILE 72 HA 0.39 0.22 0.77 -0.75 4.18 4.81 2f3vA8 ILE 72 HB 0.27 0.12 -0.24 -0.04 1.89 2.00 2f3vA8 ILE 72 HG12 0.22 -0.30 -0.02 -0.04 1.49 1.36 2f3vA8 ILE 72 HG13 0.43 0.09 -0.27 -0.04 1.21 1.42 2f3vA8 ILE 72 HG23 0.09 -0.05 -0.12 -0.04 0.93 0.81 2f3vA8 ILE 72 HD13 0.42 0.03 -0.24 -0.04 0.88 1.05 2f3vA8 GLU 73 H 0.21 0.29 -0.03 -0.55 8.60 8.53 2f3vA8 GLU 73 HA -0.10 0.17 0.33 -0.75 4.29 3.93 2f3vA8 GLU 73 HB2 0.01 -0.22 -0.59 -0.04 2.09 1.25 2f3vA8 GLU 73 HB3 -0.21 0.11 -0.26 -0.04 1.99 1.59 2f3vA8 GLU 73 HG2 -0.21 0.13 -0.42 -0.04 2.34 1.80 2f3vA8 GLU 73 HG3 -0.17 -0.01 -0.21 -0.04 2.34 1.91 2f3vA8 VAL 74 H -0.34 0.26 0.02 -0.55 8.24 7.63 2f3vA8 VAL 74 HA -0.52 0.12 0.95 -0.75 4.13 3.92 2f3vA8 VAL 74 HB -1.04 0.01 -0.07 -0.04 2.12 0.97 2f3vA8 VAL 74 HG13 -0.20 0.02 -0.09 -0.04 0.97 0.66 2f3vA8 VAL 74 HG23 -0.19 0.05 -0.09 -0.04 0.95 0.68 2f3vA8 GLU 75 H -0.14 0.16 -0.06 -0.55 8.60 8.02 2f3vA8 GLU 75 HA 0.20 0.24 0.76 -0.75 4.29 4.73 2f3vA8 GLU 75 HB2 -0.04 0.05 0.01 -0.04 2.09 2.06 2f3vA8 GLU 75 HB3 -0.24 -0.01 0.17 -0.04 1.99 1.86 2f3vA8 GLU 75 HG2 0.15 0.02 0.08 -0.04 2.34 2.55 2f3vA8 GLU 75 HG3 0.32 0.03 0.06 -0.04 2.34 2.71 2f3vA8 PHE 76 H -0.31 0.15 0.11 -0.55 8.34 7.73 2f3vA8 PHE 76 HA 0.01 0.17 0.86 -0.75 4.62 4.91 2f3vA8 PHE 76 HB2 0.02 0.08 -0.10 -0.04 3.15 3.10 2f3vA8 PHE 76 HB3 0.02 0.01 -0.01 -0.04 3.06 3.03 2f3vA8 PHE 76 HD2 0.01 0.01 -0.19 -0.04 7.28 7.08 2f3vA8 PHE 76 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 2f3vA8 PHE 76 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 2f3vA8 ASP 77 H 0.11 0.20 0.05 -0.55 8.40 8.22 2f3vA8 ASP 77 HA -0.00 -0.00 0.53 -0.75 4.63 4.40 2f3vA8 ASP 77 HB2 0.06 -0.04 -0.04 -0.04 2.71 2.65 2f3vA8 ASP 77 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 2f3vA8 LYS 78 H 0.02 0.08 0.19 -0.55 8.42 8.16 2f3vA8 LYS 78 HA 0.17 0.24 0.60 -0.75 4.32 4.59 2f3vA8 LYS 78 HB2 0.10 0.02 0.03 -0.04 1.87 1.98 2f3vA8 LYS 78 HB3 0.20 0.11 0.05 -0.04 1.79 2.11 2f3vA8 LYS 78 HG2 -0.03 0.16 0.09 -0.04 1.46 1.63 2f3vA8 LYS 78 HG3 0.03 -0.27 0.19 -0.04 1.46 1.37 2f3vA8 LYS 78 HD2 0.03 -0.40 0.09 -0.04 1.69 1.37 2f3vA8 LYS 78 HD3 0.05 0.14 0.03 -0.04 1.68 1.86 2f3vA8 LYS 78 HE2 -0.01 0.11 0.04 -0.04 2.99 3.09 2f3vA8 LYS 78 HE3 -0.02 0.02 0.07 -0.04 2.99 3.02 2f3vA8 GLY 79 H 0.05 -0.06 0.02 -0.55 8.43 7.90 2f3vA8 GLY 79 HA2 0.05 -0.05 0.21 -0.51 4.01 3.71 2f3vA8 GLY 79 HA3 0.05 0.17 0.28 -0.51 4.01 4.00 2f3vA8 GLN 80 H 0.04 -0.17 -0.37 -0.55 8.47 7.43 2f3vA8 GLN 80 HA 0.03 0.27 0.65 -0.75 4.36 4.56 2f3vA8 GLN 80 HB2 0.04 -0.16 0.08 -0.04 2.15 2.06 2f3vA8 GLN 80 HB3 0.03 0.04 -0.05 -0.04 2.02 2.00 2f3vA8 GLN 80 HG2 0.03 0.06 -0.03 -0.04 2.40 2.42 2f3vA8 GLN 80 HG3 0.05 0.14 -0.14 -0.04 2.39 2.39 2f3vA8 GLN 80 HE21 0.04 0.06 -0.01 -0.04 6.97 7.02 2f3vA8 GLN 80 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.68 2f3vA8 ARG 81 H 0.02 -0.01 0.06 -0.55 8.46 7.97 2f3vA8 ARG 81 HA 0.01 0.13 0.38 -0.75 4.34 4.11 2f3vA8 ARG 81 HB2 0.00 -0.01 0.17 -0.04 1.90 2.02 2f3vA8 ARG 81 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.78 2f3vA8 ARG 81 HG2 0.00 0.04 0.06 -0.04 1.67 1.73 2f3vA8 ARG 81 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 2f3vA8 ARG 81 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2f3vA8 ARG 81 HD3 0.00 -0.03 -0.26 -0.04 3.22 2.90 2f3vA8 THR 82 H 0.02 -0.07 -0.17 -0.55 8.28 7.51 2f3vA8 THR 82 HA 0.04 0.00 0.47 -0.75 4.39 4.15 2f3vA8 THR 82 HB -0.01 0.22 -0.09 -0.04 4.32 4.40 2f3vA8 THR 82 HG23 0.05 -0.00 -0.33 -0.04 1.22 0.90 2f3vA8 ASP 83 H 0.05 -0.05 0.24 -0.55 8.40 8.09 2f3vA8 ASP 83 HA 0.03 0.34 0.89 -0.75 4.63 5.13 2f3vA8 ASP 83 HB2 0.02 0.17 -0.02 -0.04 2.71 2.84 2f3vA8 ASP 83 HB3 0.01 -0.12 0.13 -0.04 2.70 2.69 2f3vA8 LYS 84 H 0.02 -0.03 0.22 -0.55 8.42 8.08 2f3vA8 LYS 84 HA -0.01 0.30 0.82 -0.75 4.32 4.68 2f3vA8 LYS 84 HB2 -0.07 0.07 0.05 -0.04 1.87 1.88 2f3vA8 LYS 84 HB3 -0.03 0.05 0.04 -0.04 1.79 1.81 2f3vA8 LYS 84 HG2 -0.02 -0.10 0.16 -0.04 1.46 1.46 2f3vA8 LYS 84 HG3 -0.13 0.03 -0.06 -0.04 1.46 1.26 2f3vA8 LYS 84 HD2 -0.13 0.02 -0.01 -0.04 1.69 1.53 2f3vA8 LYS 84 HD3 -0.06 0.04 0.01 -0.04 1.68 1.63 2f3vA8 LYS 84 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 2f3vA8 LYS 84 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2f3vA8 TYR 85 H 0.10 -0.13 0.10 -0.55 8.29 7.81 2f3vA8 TYR 85 HA -0.05 0.18 0.44 -0.75 4.56 4.39 2f3vA8 TYR 85 HB2 -0.05 -0.09 0.16 -0.04 3.06 3.04 2f3vA8 TYR 85 HB3 -0.09 -0.06 -0.03 -0.04 2.98 2.76 2f3vA8 TYR 85 HD2 -0.08 0.01 0.06 -0.04 7.15 7.10 2f3vA8 TYR 85 HE2 -0.07 0.01 0.01 -0.04 6.85 6.76 2f3vA8 GLY 86 H 0.09 -0.07 -0.47 -0.55 8.43 7.43 2f3vA8 GLY 86 HA2 0.06 0.07 0.04 -0.51 4.01 3.68 2f3vA8 GLY 86 HA3 0.07 0.19 0.26 -0.51 4.01 4.02 2f3vA8 ARG 87 H 0.01 -0.06 -0.42 -0.55 8.46 7.43 2f3vA8 ARG 87 HA 0.11 0.24 0.88 -0.75 4.34 4.82 2f3vA8 ARG 87 HB2 -0.60 -0.04 0.07 -0.04 1.90 1.29 2f3vA8 ARG 87 HB3 -1.53 0.07 -0.06 -0.04 1.80 0.23 2f3vA8 ARG 87 HG2 -0.10 0.24 -0.53 -0.04 1.67 1.24 2f3vA8 ARG 87 HG3 -0.25 -0.18 -0.15 -0.04 1.67 1.05 2f3vA8 ARG 87 HD2 -0.20 -0.03 -0.02 -0.04 3.22 2.93 2f3vA8 ARG 87 HD3 -0.64 0.09 0.02 -0.04 3.22 2.65 2f3vA8 GLY 88 H 0.31 0.27 -0.05 -0.55 8.43 8.41 2f3vA8 GLY 88 HA2 0.06 -0.11 0.42 -0.51 4.01 3.88 2f3vA8 GLY 88 HA3 0.13 -0.01 0.31 -0.51 4.01 3.93 2f3vA8 LEU 89 H 0.00 0.04 0.23 -0.55 8.37 8.10 2f3vA8 LEU 89 HA 0.04 -0.01 0.49 -0.75 4.35 4.11 2f3vA8 LEU 89 HB2 -0.04 -0.08 0.26 -0.04 1.64 1.74 2f3vA8 LEU 89 HB3 -0.05 0.26 0.07 -0.04 1.64 1.88 2f3vA8 LEU 89 HG -0.11 0.14 0.16 -0.04 1.64 1.79 2f3vA8 LEU 89 HD13 -0.07 -0.04 0.09 -0.04 0.93 0.87 2f3vA8 LEU 89 HD23 -0.17 -0.01 0.11 -0.04 0.89 0.78 2f3vA8 ALA 90 H 0.19 0.29 -0.08 -0.55 8.40 8.25 2f3vA8 ALA 90 HA 0.00 0.02 0.38 -0.75 4.34 3.99 2f3vA8 ALA 90 HB3 -0.12 0.04 -0.08 -0.04 1.41 1.21 2f3vA8 TYR 91 H 0.08 0.15 0.06 -0.55 8.29 8.03 2f3vA8 TYR 91 HA 0.02 0.19 0.94 -0.75 4.56 4.97 2f3vA8 TYR 91 HB2 -0.01 -0.03 0.09 -0.04 3.06 3.07 2f3vA8 TYR 91 HB3 -0.01 -0.07 0.21 -0.04 2.98 3.07 2f3vA8 TYR 91 HD2 0.08 -0.12 -0.14 -0.04 7.15 6.92 2f3vA8 TYR 91 HE2 -0.12 -0.07 -0.14 -0.04 6.85 6.49 2f3vA8 ILE 92 H -0.01 0.15 -0.08 -0.55 8.25 7.76 2f3vA8 ILE 92 HA 0.08 0.14 0.71 -0.75 4.18 4.36 2f3vA8 ILE 92 HB -0.03 0.01 -0.04 -0.04 1.89 1.79 2f3vA8 ILE 92 HG12 -0.05 -0.07 -0.12 -0.04 1.49 1.21 2f3vA8 ILE 92 HG13 -0.08 -0.01 0.10 -0.04 1.21 1.17 2f3vA8 ILE 92 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 2f3vA8 ILE 92 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.76 2f3vA8 TYR 93 H 0.16 0.28 -0.01 -0.55 8.29 8.17 2f3vA8 TYR 93 HA 0.01 0.20 0.50 -0.75 4.56 4.52 2f3vA8 TYR 93 HB2 -0.04 -0.10 -0.51 -0.04 3.06 2.37 2f3vA8 TYR 93 HB3 0.01 -0.12 -0.31 -0.04 2.98 2.52 2f3vA8 TYR 93 HD2 -0.04 -0.12 -0.46 -0.04 7.15 6.49 2f3vA8 TYR 93 HE2 0.00 -0.02 -0.21 -0.04 6.85 6.58 2f3vA8 ALA 94 H 0.31 0.36 0.05 -0.55 8.40 8.58 2f3vA8 ALA 94 HA 0.12 0.21 1.07 -0.75 4.34 4.98 2f3vA8 ALA 94 HB3 0.07 0.01 0.13 -0.04 1.41 1.57 2f3vA8 ASP 95 H 0.09 0.38 0.27 -0.55 8.40 8.60 2f3vA8 ASP 95 HA 0.04 0.07 0.30 -0.75 4.63 4.28 2f3vA8 ASP 95 HB2 0.04 0.03 -0.00 -0.04 2.71 2.73 2f3vA8 ASP 95 HB3 0.05 0.09 0.00 -0.04 2.70 2.81 2f3vA8 GLY 96 H 0.10 -0.11 -0.69 -0.55 8.43 7.18 2f3vA8 GLY 96 HA2 -0.19 -0.03 0.15 -0.51 4.01 3.43 2f3vA8 GLY 96 HA3 -0.08 0.15 0.49 -0.51 4.01 4.07 2f3vA8 LYS 97 H 0.17 0.60 -0.29 -0.55 8.42 8.36 2f3vA8 LYS 97 HA 0.17 0.15 0.79 -0.75 4.32 4.68 2f3vA8 LYS 97 HB2 0.08 -0.02 -0.18 -0.04 1.87 1.70 2f3vA8 LYS 97 HB3 0.08 0.20 -0.20 -0.04 1.79 1.84 2f3vA8 LYS 97 HG2 0.04 0.20 -0.23 -0.04 1.46 1.43 2f3vA8 LYS 97 HG3 0.04 0.01 -0.23 -0.04 1.46 1.23 2f3vA8 LYS 97 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 2f3vA8 LYS 97 HD3 0.05 0.07 -0.10 -0.04 1.68 1.66 2f3vA8 LYS 97 HE2 0.05 0.04 0.03 -0.04 2.99 3.07 2f3vA8 LYS 97 HE3 0.04 -0.04 0.02 -0.04 2.99 2.97 2f3vA8 MET 98 H 0.19 0.20 0.08 -0.55 8.47 8.39 2f3vA8 MET 98 HA -0.03 -0.04 0.64 -0.75 4.52 4.34 2f3vA8 MET 98 HB2 0.12 0.01 0.13 -0.04 2.15 2.37 2f3vA8 MET 98 HB3 0.03 0.05 0.10 -0.04 2.03 2.17 2f3vA8 MET 98 HG2 -0.07 0.00 -0.03 -0.04 2.63 2.48 2f3vA8 MET 98 HG3 -0.26 -0.02 0.00 -0.04 2.56 2.24 2f3vA8 MET 98 HE3 -0.09 -0.00 -0.01 -0.04 2.10 1.95 2f3vA8 VAL 99 H 0.00 0.08 0.19 -0.55 8.24 7.96 2f3vA8 VAL 99 HA 0.02 -0.05 0.32 -0.75 4.13 3.66 2f3vA8 VAL 99 HB 0.01 0.22 0.09 -0.04 2.12 2.40 2f3vA8 VAL 99 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.93 2f3vA8 VAL 99 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.75 2f3vA8 ASN 100 H 0.04 0.02 -0.10 -0.55 8.53 7.95 2f3vA8 ASN 100 HA 0.04 0.02 0.20 -0.75 4.76 4.27 2f3vA8 ASN 100 HB2 0.03 -0.03 -0.43 -0.04 2.88 2.41 2f3vA8 ASN 100 HB3 0.02 0.08 0.10 -0.04 2.79 2.95 2f3vA8 ASN 100 HD21 0.02 0.05 -0.03 -0.04 7.03 7.03 2f3vA8 ASN 100 HD22 0.02 -0.00 0.02 -0.04 7.74 7.73 2f3vA8 GLU 101 H 0.03 0.02 0.13 -0.55 8.60 8.24 2f3vA8 GLU 101 HA 0.03 0.21 0.74 -0.75 4.29 4.52 2f3vA8 GLU 101 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 2f3vA8 GLU 101 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2f3vA8 GLU 101 HG2 0.03 0.07 -0.16 -0.04 2.34 2.23 2f3vA8 GLU 101 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2f3vA8 ALA 102 H 0.02 0.02 0.15 -0.55 8.40 8.04 2f3vA8 ALA 102 HA 0.01 0.11 0.89 -0.75 4.34 4.60 2f3vA8 ALA 102 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2f3vA8 LEU 103 H 0.01 -0.02 0.11 -0.55 8.37 7.92 2f3vA8 LEU 103 HA 0.01 0.29 0.91 -0.75 4.35 4.81 2f3vA8 LEU 103 HB2 0.01 0.11 -0.08 -0.04 1.64 1.64 2f3vA8 LEU 103 HB3 0.01 -0.24 0.07 -0.04 1.64 1.44 2f3vA8 LEU 103 HG 0.01 0.12 -0.02 -0.04 1.64 1.71 2f3vA8 LEU 103 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2f3vA8 LEU 103 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 2f3vA8 VAL 104 H 0.01 0.02 0.14 -0.55 8.24 7.85 2f3vA8 VAL 104 HA 0.01 -0.22 0.45 -0.75 4.13 3.61 2f3vA8 VAL 104 HB 0.01 0.32 0.15 -0.04 2.12 2.56 2f3vA8 VAL 104 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2f3vA8 VAL 104 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 2f3vA8 ARG 105 H 0.01 -0.25 0.15 -0.55 8.46 7.81 2f3vA8 ARG 105 HA 0.01 0.24 0.66 -0.75 4.34 4.49 2f3vA8 ARG 105 HB2 0.00 0.06 -0.05 -0.04 1.90 1.87 2f3vA8 ARG 105 HB3 0.01 0.18 -0.14 -0.04 1.80 1.80 2f3vA8 ARG 105 HG2 0.01 -0.15 -0.22 -0.04 1.67 1.27 2f3vA8 ARG 105 HG3 0.00 -0.10 -0.02 -0.04 1.67 1.52 2f3vA8 ARG 105 HD2 0.00 0.05 -0.09 -0.04 3.22 3.14 2f3vA8 ARG 105 HD3 0.01 0.07 -0.12 -0.04 3.22 3.14 2f3vA8 GLN 106 H 0.00 -0.13 0.16 -0.55 8.47 7.95 2f3vA8 GLN 106 HA 0.00 0.17 0.43 -0.75 4.36 4.21 2f3vA8 GLN 106 HB2 0.00 0.05 -0.37 -0.04 2.15 1.79 2f3vA8 GLN 106 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2f3vA8 GLN 106 HG2 0.00 0.01 0.15 -0.04 2.40 2.51 2f3vA8 GLN 106 HG3 0.00 0.08 0.15 -0.04 2.39 2.58 2f3vA8 GLN 106 HE21 0.00 -0.02 0.08 -0.04 6.97 6.99 2f3vA8 GLN 106 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2f3vA8 GLY 107 H 0.00 -0.16 0.10 -0.55 8.43 7.82 2f3vA8 GLY 107 HA2 0.00 0.36 0.93 -0.51 4.01 4.79 2f3vA8 GLY 107 HA3 0.00 -0.09 0.44 -0.51 4.01 3.86 2f3vA8 LEU 108 H 0.00 0.10 0.16 -0.55 8.37 8.09 2f3vA8 LEU 108 HA 0.00 0.20 0.53 -0.75 4.35 4.32 2f3vA8 LEU 108 HB2 0.00 -0.09 0.09 -0.04 1.64 1.60 2f3vA8 LEU 108 HB3 0.00 0.11 -0.04 -0.04 1.64 1.67 2f3vA8 LEU 108 HG 0.00 0.06 0.03 -0.04 1.64 1.69 2f3vA8 LEU 108 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2f3vA8 LEU 108 HD23 0.00 0.02 0.01 -0.04 0.89 0.87 2f3vA8 ALA 109 H 0.00 -0.19 -0.19 -0.55 8.40 7.48 2f3vA8 ALA 109 HA 0.00 -0.18 0.32 -0.75 4.34 3.74 2f3vA8 ALA 109 HB3 0.00 0.10 -0.02 -0.04 1.41 1.45 2f3vA8 LYS 110 H 0.01 -0.04 0.01 -0.55 8.42 7.85 2f3vA8 LYS 110 HA 0.00 0.24 0.39 -0.75 4.32 4.20 2f3vA8 LYS 110 HB2 0.01 -0.12 0.08 -0.04 1.87 1.79 2f3vA8 LYS 110 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 2f3vA8 LYS 110 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 2f3vA8 LYS 110 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 2f3vA8 LYS 110 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2f3vA8 LYS 110 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 2f3vA8 LYS 110 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2f3vA8 LYS 110 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98