============================================================================= 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. PHE 1 1.000 8.063 -11.572 -4.015 -99.200 -91.000 HIS 18 0.900 -2.484 -9.261 6.761 -99.200 -91.000 PHE 19 1.000 -10.593 -7.415 9.888 -99.200 -91.000 PHE 20 1.000 -12.267 -2.484 6.529 -99.200 -91.000 HIS 33 0.900 -1.872 -8.922 -6.771 -99.200 -91.000 TYR 37 0.840 0.292 -4.663 -3.938 -99.200 -91.000 PHE 53 1.000 3.298 -1.259 -4.419 -99.200 -91.000 PHE 56 1.000 0.944 1.702 0.433 -99.200 -91.000 PHE 58 1.000 6.333 7.424 2.535 -99.200 -91.000 TYR 65 0.840 3.912 14.556 2.172 -99.200 -91.000 PHE 75 1.000 -4.526 5.756 -9.307 -99.200 -91.000 PHE 105 1.000 -5.011 3.971 6.522 -99.200 -91.000 HIS 108 0.900 4.253 6.872 9.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx3A6 PHE 1 HA 0.01 -0.01 0.13 -0.75 4.62 3.99 2jx3A6 PHE 1 HB2 0.01 0.01 0.02 -0.04 3.15 3.15 2jx3A6 PHE 1 HB3 0.01 -0.11 -0.01 -0.04 3.06 2.91 2jx3A6 PHE 1 HD2 0.02 -0.04 0.01 -0.04 7.28 7.22 2jx3A6 PHE 1 HE2 0.03 0.03 -0.00 -0.04 7.38 7.39 2jx3A6 PHE 1 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 2jx3A6 THR 2 H 0.25 0.13 -0.05 -0.55 8.28 8.07 2jx3A6 THR 2 HA 0.07 0.12 0.55 -0.75 4.39 4.37 2jx3A6 THR 2 HB -0.01 -0.00 0.05 -0.04 4.32 4.31 2jx3A6 THR 2 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 2jx3A6 ILE 3 H 0.14 0.12 -0.03 -0.55 8.25 7.94 2jx3A6 ILE 3 HA 0.05 0.22 0.65 -0.75 4.18 4.34 2jx3A6 ILE 3 HB 0.07 -0.09 0.07 -0.04 1.89 1.90 2jx3A6 ILE 3 HG12 0.14 0.21 0.03 -0.04 1.49 1.84 2jx3A6 ILE 3 HG13 0.31 -0.19 -0.11 -0.04 1.21 1.17 2jx3A6 ILE 3 HG23 0.02 0.08 -0.60 -0.04 0.93 0.39 2jx3A6 ILE 3 HD13 -0.06 -0.01 0.01 -0.04 0.88 0.78 2jx3A6 ALA 4 H 0.05 0.09 -0.06 -0.55 8.40 7.94 2jx3A6 ALA 4 HA 0.03 0.10 0.57 -0.75 4.34 4.28 2jx3A6 ALA 4 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 2jx3A6 GLN 5 H 0.03 0.21 0.04 -0.55 8.47 8.20 2jx3A6 GLN 5 HA 0.03 0.25 0.87 -0.75 4.36 4.75 2jx3A6 GLN 5 HB2 0.03 0.05 0.14 -0.04 2.15 2.32 2jx3A6 GLN 5 HB3 0.03 0.01 -0.11 -0.04 2.02 1.91 2jx3A6 GLN 5 HG2 0.02 -0.03 -0.19 -0.04 2.40 2.16 2jx3A6 GLN 5 HG3 0.02 0.03 -0.06 -0.04 2.39 2.33 2jx3A6 GLN 5 HE21 0.01 0.04 -0.05 -0.04 6.97 6.93 2jx3A6 GLN 5 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 2jx3A6 GLY 6 H 0.03 -0.01 -0.05 -0.55 8.43 7.87 2jx3A6 GLY 6 HA2 0.03 0.21 0.56 -0.51 4.01 4.29 2jx3A6 GLY 6 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 2jx3A6 LYS 7 H 0.04 0.06 -0.07 -0.55 8.42 7.90 2jx3A6 LYS 7 HA 0.06 0.19 0.72 -0.75 4.32 4.54 2jx3A6 LYS 7 HB2 0.05 -0.05 0.08 -0.04 1.87 1.91 2jx3A6 LYS 7 HB3 0.05 -0.15 0.08 -0.04 1.79 1.72 2jx3A6 LYS 7 HG2 0.07 -0.09 -0.08 -0.04 1.46 1.33 2jx3A6 LYS 7 HG3 0.09 0.09 -0.07 -0.04 1.46 1.53 2jx3A6 LYS 7 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 2jx3A6 LYS 7 HD3 0.11 -0.03 -0.01 -0.04 1.68 1.72 2jx3A6 LYS 7 HE2 0.10 0.03 0.02 -0.04 2.99 3.10 2jx3A6 LYS 7 HE3 0.08 -0.04 -0.13 -0.04 2.99 2.86 2jx3A6 GLY 8 H 0.05 0.24 0.12 -0.55 8.43 8.29 2jx3A6 GLY 8 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 2jx3A6 GLY 8 HA3 0.02 0.05 0.31 -0.51 4.01 3.89 2jx3A6 GLN 9 H 0.03 0.05 -0.52 -0.55 8.47 7.49 2jx3A6 GLN 9 HA 0.02 0.08 0.54 -0.75 4.36 4.24 2jx3A6 GLN 9 HB2 0.00 -0.09 0.11 -0.04 2.15 2.13 2jx3A6 GLN 9 HB3 -0.00 0.15 -0.26 -0.04 2.02 1.86 2jx3A6 GLN 9 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.35 2jx3A6 GLN 9 HG3 -0.04 -0.00 0.12 -0.04 2.39 2.42 2jx3A6 GLN 9 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.85 2jx3A6 GLN 9 HE22 -0.03 -0.04 -0.07 -0.04 7.69 7.50 2jx3A6 LYS 10 H 0.04 0.20 -0.01 -0.55 8.42 8.09 2jx3A6 LYS 10 HA 0.07 0.12 0.29 -0.75 4.32 4.04 2jx3A6 LYS 10 HB2 0.03 -0.00 0.15 -0.04 1.87 2.01 2jx3A6 LYS 10 HB3 0.04 0.03 0.15 -0.04 1.79 1.97 2jx3A6 LYS 10 HG2 0.04 -0.28 -0.11 -0.04 1.46 1.07 2jx3A6 LYS 10 HG3 0.03 0.09 0.11 -0.04 1.46 1.65 2jx3A6 LYS 10 HD2 0.03 0.09 0.06 -0.04 1.69 1.83 2jx3A6 LYS 10 HD3 0.03 0.02 0.06 -0.04 1.68 1.76 2jx3A6 LYS 10 HE2 0.04 -0.30 0.01 -0.04 2.99 2.71 2jx3A6 LYS 10 HE3 0.03 0.10 0.01 -0.04 2.99 3.09 2jx3A6 LEU 11 H 0.00 0.07 0.06 -0.55 8.37 7.96 2jx3A6 LEU 11 HA 0.07 0.09 0.41 -0.75 4.35 4.16 2jx3A6 LEU 11 HB2 -0.09 -0.20 -0.15 -0.04 1.64 1.16 2jx3A6 LEU 11 HB3 -0.06 0.09 -0.19 -0.04 1.64 1.44 2jx3A6 LEU 11 HG -0.16 -0.10 0.01 -0.04 1.64 1.34 2jx3A6 LEU 11 HD13 -0.99 -0.01 -0.01 -0.04 0.93 -0.12 2jx3A6 LEU 11 HD23 0.05 0.03 0.05 -0.04 0.89 0.98 2jx3A6 CYS 12 H 0.05 -0.18 -0.18 -0.55 8.50 7.63 2jx3A6 CYS 12 HA 0.26 0.12 0.59 -0.75 4.58 4.80 2jx3A6 CYS 12 HB2 0.06 0.24 0.05 -0.04 2.97 3.28 2jx3A6 CYS 12 HB3 0.06 -0.20 0.09 -0.04 2.97 2.88 2jx3A6 GLU 13 H 0.06 -0.09 -0.25 -0.55 8.60 7.77 2jx3A6 GLU 13 HA 0.02 0.05 0.30 -0.75 4.29 3.91 2jx3A6 GLU 13 HB2 0.03 -0.18 0.03 -0.04 2.09 1.93 2jx3A6 GLU 13 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 2jx3A6 GLU 13 HG2 0.02 -0.03 0.04 -0.04 2.34 2.32 2jx3A6 GLU 13 HG3 0.02 0.23 0.12 -0.04 2.34 2.66 2jx3A6 ILE 14 H 0.05 0.29 -0.25 -0.55 8.25 7.78 2jx3A6 ILE 14 HA 0.03 -0.02 0.37 -0.75 4.18 3.80 2jx3A6 ILE 14 HB 0.04 -0.04 0.13 -0.04 1.89 1.98 2jx3A6 ILE 14 HG12 0.08 0.09 -0.13 -0.04 1.49 1.48 2jx3A6 ILE 14 HG13 0.12 -0.12 0.10 -0.04 1.21 1.26 2jx3A6 ILE 14 HG23 -0.01 0.01 0.11 -0.04 0.93 1.01 2jx3A6 ILE 14 HD13 0.08 -0.04 0.07 -0.04 0.88 0.94 2jx3A6 GLU 15 H 0.03 0.23 0.41 -0.55 8.60 8.73 2jx3A6 GLU 15 HA 0.06 0.13 0.32 -0.75 4.29 4.04 2jx3A6 GLU 15 HB2 0.03 -0.07 0.10 -0.04 2.09 2.11 2jx3A6 GLU 15 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.98 2jx3A6 GLU 15 HG2 -0.07 -0.06 0.09 -0.04 2.34 2.26 2jx3A6 GLU 15 HG3 -0.04 0.36 0.23 -0.04 2.34 2.85 2jx3A6 ARG 16 H 0.10 0.07 -0.38 -0.55 8.46 7.69 2jx3A6 ARG 16 HA 0.24 0.00 0.32 -0.75 4.34 4.15 2jx3A6 ARG 16 HB2 0.09 0.04 0.06 -0.04 1.90 2.05 2jx3A6 ARG 16 HB3 0.14 -0.00 0.05 -0.04 1.80 1.95 2jx3A6 ARG 16 HG2 0.10 0.04 0.00 -0.04 1.67 1.77 2jx3A6 ARG 16 HG3 0.17 -0.06 0.05 -0.04 1.67 1.78 2jx3A6 ARG 16 HD2 0.03 0.30 0.02 -0.04 3.22 3.53 2jx3A6 ARG 16 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 2jx3A6 ILE 17 H 0.18 0.19 -0.10 -0.55 8.25 7.98 2jx3A6 ILE 17 HA 0.16 -0.05 0.29 -0.75 4.18 3.83 2jx3A6 ILE 17 HB 0.17 0.00 -0.05 -0.04 1.89 1.97 2jx3A6 ILE 17 HG12 0.17 0.16 0.11 -0.04 1.49 1.89 2jx3A6 ILE 17 HG13 0.14 0.12 -0.13 -0.04 1.21 1.30 2jx3A6 ILE 17 HG23 0.40 0.00 -0.01 -0.04 0.93 1.29 2jx3A6 ILE 17 HD13 0.18 -0.04 0.08 -0.04 0.88 1.06 2jx3A6 HIS 18 H 0.25 0.33 -0.25 -0.55 8.41 8.20 2jx3A6 HIS 18 HA 0.07 0.02 0.31 -0.75 4.63 4.27 2jx3A6 HIS 18 HB2 0.07 0.22 0.07 -0.04 3.26 3.58 2jx3A6 HIS 18 HB3 0.11 -0.02 0.13 -0.04 3.20 3.37 2jx3A6 HIS 18 HD2 0.02 0.04 0.10 -0.04 6.97 7.09 2jx3A6 HIS 18 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 2jx3A6 PHE 19 H 0.38 0.77 -0.34 -0.55 8.34 8.60 2jx3A6 PHE 19 HA 0.16 0.01 0.53 -0.75 4.62 4.56 2jx3A6 PHE 19 HB2 0.08 -0.06 0.06 -0.04 3.15 3.19 2jx3A6 PHE 19 HB3 0.14 0.28 0.23 -0.04 3.06 3.66 2jx3A6 PHE 19 HD2 0.09 -0.00 -0.00 -0.04 7.28 7.32 2jx3A6 PHE 19 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 2jx3A6 PHE 19 HZ -0.09 -0.01 -0.05 -0.04 7.32 7.13 2jx3A6 PHE 20 H -0.01 0.45 0.13 -0.55 8.34 8.35 2jx3A6 PHE 20 HA -0.84 -0.01 0.34 -0.75 4.62 3.35 2jx3A6 PHE 20 HB2 -0.16 0.16 0.21 -0.04 3.15 3.31 2jx3A6 PHE 20 HB3 -0.14 0.02 -0.11 -0.04 3.06 2.79 2jx3A6 PHE 20 HD2 -0.15 0.01 0.02 -0.04 7.28 7.12 2jx3A6 PHE 20 HE2 -0.04 0.13 0.03 -0.04 7.38 7.46 2jx3A6 PHE 20 HZ -0.04 0.05 0.05 -0.04 7.32 7.35 2jx3A6 LEU 21 H 0.03 0.26 -1.00 -0.55 8.37 7.12 2jx3A6 LEU 21 HA -0.02 0.07 0.77 -0.75 4.35 4.42 2jx3A6 LEU 21 HB2 -0.01 0.19 0.00 -0.04 1.64 1.78 2jx3A6 LEU 21 HB3 -0.05 -0.08 -0.04 -0.04 1.64 1.43 2jx3A6 LEU 21 HG 0.05 0.15 -0.15 -0.04 1.64 1.66 2jx3A6 LEU 21 HD13 0.03 0.01 -0.07 -0.04 0.93 0.85 2jx3A6 LEU 21 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 2jx3A6 SER 22 H 0.06 0.44 0.12 -0.55 8.46 8.53 2jx3A6 SER 22 HA 0.02 -0.04 0.39 -0.75 4.49 4.10 2jx3A6 SER 22 HB2 0.30 0.24 0.33 -0.04 3.95 4.77 2jx3A6 SER 22 HB3 0.23 -0.01 0.14 -0.04 3.93 4.25 2jx3A6 LYS 23 H -0.04 0.23 -0.76 -0.55 8.42 7.29 2jx3A6 LYS 23 HA 0.00 -0.05 0.30 -0.75 4.32 3.82 2jx3A6 LYS 23 HB2 -0.10 0.09 -0.08 -0.04 1.87 1.74 2jx3A6 LYS 23 HB3 -0.06 -0.05 -0.02 -0.04 1.79 1.62 2jx3A6 LYS 23 HG2 -0.04 -0.07 0.00 -0.04 1.46 1.31 2jx3A6 LYS 23 HG3 -0.04 -0.01 -0.06 -0.04 1.46 1.32 2jx3A6 LYS 23 HD2 -0.39 0.32 0.01 -0.04 1.69 1.59 2jx3A6 LYS 23 HD3 -0.25 -0.06 0.02 -0.04 1.68 1.34 2jx3A6 LYS 23 HE2 -0.58 0.00 -0.11 -0.04 2.99 2.26 2jx3A6 LYS 23 HE3 -0.75 -0.03 0.00 -0.04 2.99 2.17 2jx3A6 LYS 24 H -0.03 0.87 -0.47 -0.55 8.42 8.24 2jx3A6 LYS 24 HA -0.05 -0.09 0.34 -0.75 4.32 3.77 2jx3A6 LYS 24 HB2 -0.02 0.14 -0.47 -0.04 1.87 1.47 2jx3A6 LYS 24 HB3 -0.03 0.00 0.32 -0.04 1.79 2.04 2jx3A6 LYS 24 HG2 -0.05 -0.06 -0.02 -0.04 1.46 1.28 2jx3A6 LYS 24 HG3 -0.06 -0.05 -0.00 -0.04 1.46 1.31 2jx3A6 LYS 24 HD2 -0.05 -0.13 -0.02 -0.04 1.69 1.44 2jx3A6 LYS 24 HD3 -0.04 0.09 -0.02 -0.04 1.68 1.67 2jx3A6 LYS 24 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2jx3A6 LYS 24 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.98 2jx3A6 LYS 25 H -0.04 0.05 0.08 -0.55 8.42 7.96 2jx3A6 LYS 25 HA -0.03 0.27 0.72 -0.75 4.32 4.53 2jx3A6 LYS 25 HB2 -0.02 0.13 0.09 -0.04 1.87 2.02 2jx3A6 LYS 25 HB3 -0.02 -0.37 0.08 -0.04 1.79 1.44 2jx3A6 LYS 25 HG2 -0.01 0.08 0.03 -0.04 1.46 1.51 2jx3A6 LYS 25 HG3 -0.02 -0.11 0.12 -0.04 1.46 1.40 2jx3A6 LYS 25 HD2 -0.04 0.02 -0.57 -0.04 1.69 1.06 2jx3A6 LYS 25 HD3 -0.05 0.11 -0.08 -0.04 1.68 1.62 2jx3A6 LYS 25 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 2jx3A6 LYS 25 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 2jx3A6 THR 26 H -0.02 0.02 0.15 -0.55 8.28 7.89 2jx3A6 THR 26 HA -0.03 0.28 0.87 -0.75 4.39 4.76 2jx3A6 THR 26 HB -0.02 -0.10 0.17 -0.04 4.32 4.33 2jx3A6 THR 26 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.07 2jx3A6 ASP 27 H -0.01 0.13 0.18 -0.55 8.40 8.15 2jx3A6 ASP 27 HA -0.00 0.13 0.45 -0.75 4.63 4.46 2jx3A6 ASP 27 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 2jx3A6 ASP 27 HB3 -0.00 0.05 0.09 -0.04 2.70 2.80 2jx3A6 GLU 28 H -0.00 0.07 -0.03 -0.55 8.60 8.09 2jx3A6 GLU 28 HA 0.00 0.06 0.33 -0.75 4.29 3.92 2jx3A6 GLU 28 HB2 -0.00 -0.10 0.10 -0.04 2.09 2.05 2jx3A6 GLU 28 HB3 -0.00 0.12 -0.10 -0.04 1.99 1.97 2jx3A6 GLU 28 HG2 0.00 0.27 -0.24 -0.04 2.34 2.33 2jx3A6 GLU 28 HG3 -0.00 -0.21 -0.13 -0.04 2.34 1.95 2jx3A6 LEU 29 H -0.01 0.02 -0.35 -0.55 8.37 7.48 2jx3A6 LEU 29 HA 0.01 0.05 0.27 -0.75 4.35 3.92 2jx3A6 LEU 29 HB2 -0.03 -0.12 -0.21 -0.04 1.64 1.24 2jx3A6 LEU 29 HB3 -0.04 0.13 -0.19 -0.04 1.64 1.49 2jx3A6 LEU 29 HG -0.09 0.08 -0.03 -0.04 1.64 1.55 2jx3A6 LEU 29 HD13 -0.06 -0.04 0.06 -0.04 0.93 0.85 2jx3A6 LEU 29 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 2jx3A6 ARG 30 H -0.00 0.20 -0.95 -0.55 8.46 7.16 2jx3A6 ARG 30 HA 0.02 0.02 0.39 -0.75 4.34 4.01 2jx3A6 ARG 30 HB2 0.00 0.24 0.30 -0.04 1.90 2.40 2jx3A6 ARG 30 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 2jx3A6 ARG 30 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 2jx3A6 ARG 30 HG3 -0.01 0.21 0.06 -0.04 1.67 1.89 2jx3A6 ARG 30 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.05 2jx3A6 ARG 30 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 2jx3A6 ASN 31 H 0.01 0.42 0.12 -0.55 8.53 8.53 2jx3A6 ASN 31 HA 0.02 0.03 0.34 -0.75 4.76 4.40 2jx3A6 ASN 31 HB2 0.02 -0.04 0.02 -0.04 2.88 2.84 2jx3A6 ASN 31 HB3 0.03 -0.00 0.13 -0.04 2.79 2.90 2jx3A6 ASN 31 HD21 -0.02 -0.01 -0.17 -0.04 7.03 6.79 2jx3A6 ASN 31 HD22 -0.01 -0.09 0.09 -0.04 7.74 7.70 2jx3A6 LEU 32 H 0.01 0.60 -0.44 -0.55 8.37 8.00 2jx3A6 LEU 32 HA -0.07 -0.02 0.48 -0.75 4.35 3.98 2jx3A6 LEU 32 HB2 0.02 0.32 0.00 -0.04 1.64 1.94 2jx3A6 LEU 32 HB3 0.07 0.02 0.02 -0.04 1.64 1.72 2jx3A6 LEU 32 HG -0.04 -0.07 -0.04 -0.04 1.64 1.45 2jx3A6 LEU 32 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2jx3A6 LEU 32 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 2jx3A6 HIS 33 H 0.14 0.47 0.08 -0.55 8.41 8.55 2jx3A6 HIS 33 HA 0.17 -0.06 0.29 -0.75 4.63 4.28 2jx3A6 HIS 33 HB2 -0.06 0.11 0.22 -0.04 3.26 3.50 2jx3A6 HIS 33 HB3 -0.02 0.05 0.03 -0.04 3.20 3.21 2jx3A6 HIS 33 HD2 -0.33 0.12 -0.13 -0.04 6.97 6.58 2jx3A6 HIS 33 HE1 -0.06 0.11 -0.33 -0.04 7.75 7.42 2jx3A6 LYS 34 H 0.08 0.46 -0.63 -0.55 8.42 7.78 2jx3A6 LYS 34 HA 0.07 0.13 0.60 -0.75 4.32 4.36 2jx3A6 LYS 34 HB2 0.05 -0.07 0.01 -0.04 1.87 1.83 2jx3A6 LYS 34 HB3 0.04 0.05 0.00 -0.04 1.79 1.84 2jx3A6 LYS 34 HG2 0.04 0.01 0.03 -0.04 1.46 1.49 2jx3A6 LYS 34 HG3 0.03 -0.07 -0.06 -0.04 1.46 1.33 2jx3A6 LYS 34 HD2 0.03 -0.06 -0.10 -0.04 1.69 1.52 2jx3A6 LYS 34 HD3 0.03 -0.01 -0.15 -0.04 1.68 1.52 2jx3A6 LYS 34 HE2 0.03 0.03 -0.48 -0.04 2.99 2.52 2jx3A6 LYS 34 HE3 0.03 0.01 -0.15 -0.04 2.99 2.85 2jx3A6 LEU 35 H -0.02 0.39 -0.11 -0.55 8.37 8.07 2jx3A6 LEU 35 HA -0.02 0.15 0.86 -0.75 4.35 4.59 2jx3A6 LEU 35 HB2 -0.00 -0.08 0.11 -0.04 1.64 1.62 2jx3A6 LEU 35 HB3 -0.13 0.11 0.34 -0.04 1.64 1.92 2jx3A6 LEU 35 HG -0.11 0.03 -0.10 -0.04 1.64 1.42 2jx3A6 LEU 35 HD13 0.22 -0.02 0.01 -0.04 0.93 1.09 2jx3A6 LEU 35 HD23 -0.69 -0.03 -0.04 -0.04 0.89 0.08 2jx3A6 LEU 36 H -0.22 0.29 0.33 -0.55 8.37 8.22 2jx3A6 LEU 36 HA -0.51 -0.00 0.39 -0.75 4.35 3.47 2jx3A6 LEU 36 HB2 -0.41 -0.07 0.17 -0.04 1.64 1.29 2jx3A6 LEU 36 HB3 -0.59 0.00 0.04 -0.04 1.64 1.05 2jx3A6 LEU 36 HG -2.40 0.03 -0.18 -0.04 1.64 -0.96 2jx3A6 LEU 36 HD13 -0.29 -0.02 0.00 -0.04 0.93 0.59 2jx3A6 LEU 36 HD23 -0.54 -0.01 -0.07 -0.04 0.89 0.23 2jx3A6 TYR 37 H -0.21 0.29 -0.14 -0.55 8.29 7.68 2jx3A6 TYR 37 HA -0.06 0.13 0.55 -0.75 4.56 4.43 2jx3A6 TYR 37 HB2 -0.56 0.06 0.01 -0.04 3.06 2.53 2jx3A6 TYR 37 HB3 -0.32 -0.02 -0.01 -0.04 2.98 2.59 2jx3A6 TYR 37 HD2 -0.13 0.03 -0.22 -0.04 7.15 6.78 2jx3A6 TYR 37 HE2 -0.09 0.02 -0.30 -0.04 6.85 6.43 2jx3A6 ASN 38 H -0.05 -0.06 -1.00 -0.55 8.53 6.87 2jx3A6 ASN 38 HA 0.03 0.34 0.20 -0.75 4.76 4.58 2jx3A6 ASN 38 HB2 0.03 0.08 -0.13 -0.04 2.88 2.82 2jx3A6 ASN 38 HB3 0.07 0.08 -0.31 -0.04 2.79 2.58 2jx3A6 ASN 38 HD21 0.06 0.03 0.11 -0.04 7.03 7.18 2jx3A6 ASN 38 HD22 0.04 -0.09 0.07 -0.04 7.74 7.72 2jx3A6 ARG 39 H 0.06 0.70 -0.14 -0.55 8.46 8.53 2jx3A6 ARG 39 HA 0.10 0.13 0.79 -0.75 4.34 4.61 2jx3A6 ARG 39 HB2 0.02 0.10 -0.27 -0.04 1.90 1.71 2jx3A6 ARG 39 HB3 0.17 -0.12 -0.19 -0.04 1.80 1.61 2jx3A6 ARG 39 HG2 0.14 -0.12 0.02 -0.04 1.67 1.66 2jx3A6 ARG 39 HG3 0.10 0.03 0.14 -0.04 1.67 1.91 2jx3A6 ARG 39 HD2 0.12 0.29 -0.10 -0.04 3.22 3.49 2jx3A6 ARG 39 HD3 0.15 -0.10 -0.04 -0.04 3.22 3.20 2jx3A6 PRO 40 HA 0.07 0.06 0.42 -0.51 4.44 4.48 2jx3A6 PRO 40 HB2 0.02 0.02 -0.03 -0.04 2.28 2.24 2jx3A6 PRO 40 HB3 0.04 0.04 0.06 -0.04 2.02 2.11 2jx3A6 PRO 40 HG2 0.07 -0.04 0.11 -0.04 2.03 2.14 2jx3A6 PRO 40 HG3 0.06 0.05 0.08 -0.04 2.03 2.17 2jx3A6 PRO 40 HD2 0.13 0.10 0.17 -0.04 3.68 4.04 2jx3A6 PRO 40 HD3 0.08 0.18 0.17 -0.04 3.65 4.05 2jx3A6 GLY 41 H -0.02 0.19 0.12 -0.55 8.43 8.17 2jx3A6 GLY 41 HA2 -1.54 -0.03 0.28 -0.51 4.01 2.21 2jx3A6 GLY 41 HA3 -0.37 0.03 0.30 -0.51 4.01 3.46 2jx3A6 THR 42 H -0.46 0.03 0.28 -0.55 8.28 7.59 2jx3A6 THR 42 HA -0.11 0.24 0.94 -0.75 4.39 4.71 2jx3A6 THR 42 HB -0.04 -0.19 0.07 -0.04 4.32 4.13 2jx3A6 THR 42 HG23 -0.01 0.06 -0.00 -0.04 1.22 1.22 2jx3A6 VAL 43 H -0.07 0.25 0.13 -0.55 8.24 8.00 2jx3A6 VAL 43 HA -0.08 0.10 0.31 -0.75 4.13 3.70 2jx3A6 VAL 43 HB -0.04 0.08 0.04 -0.04 2.12 2.16 2jx3A6 VAL 43 HG13 -0.05 0.03 0.09 -0.04 0.97 1.00 2jx3A6 VAL 43 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 2jx3A6 SER 44 H -0.05 0.02 -0.38 -0.55 8.46 7.50 2jx3A6 SER 44 HA -0.06 0.10 0.45 -0.75 4.49 4.23 2jx3A6 SER 44 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 2jx3A6 SER 44 HB3 -0.04 -0.02 0.05 -0.04 3.93 3.88 2jx3A6 SER 45 H -0.06 -0.00 -0.08 -0.55 8.46 7.77 2jx3A6 SER 45 HA -0.11 0.01 0.48 -0.75 4.49 4.12 2jx3A6 SER 45 HB2 0.05 -0.00 0.16 -0.04 3.95 4.12 2jx3A6 SER 45 HB3 0.12 -0.23 0.19 -0.04 3.93 3.97 2jx3A6 LEU 46 H -0.21 0.40 0.10 -0.55 8.37 8.12 2jx3A6 LEU 46 HA -0.19 -0.04 0.25 -0.75 4.35 3.61 2jx3A6 LEU 46 HB2 -0.15 0.06 -0.19 -0.04 1.64 1.31 2jx3A6 LEU 46 HB3 -0.15 0.06 -0.13 -0.04 1.64 1.38 2jx3A6 LEU 46 HG -0.57 -0.26 -0.11 -0.04 1.64 0.66 2jx3A6 LEU 46 HD13 -0.16 0.07 -0.73 -0.04 0.93 0.07 2jx3A6 LEU 46 HD23 -0.28 0.02 -0.08 -0.04 0.89 0.51 2jx3A6 LYS 47 H -0.11 0.30 -0.37 -0.55 8.42 7.69 2jx3A6 LYS 47 HA -0.13 0.06 0.37 -0.75 4.32 3.87 2jx3A6 LYS 47 HB2 -0.07 0.03 0.20 -0.04 1.87 1.99 2jx3A6 LYS 47 HB3 -0.06 -0.00 0.04 -0.04 1.79 1.73 2jx3A6 LYS 47 HG2 -0.06 0.04 0.01 -0.04 1.46 1.41 2jx3A6 LYS 47 HG3 -0.07 0.01 0.09 -0.04 1.46 1.46 2jx3A6 LYS 47 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.60 2jx3A6 LYS 47 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 2jx3A6 LYS 47 HE2 0.01 0.03 0.05 -0.04 2.99 3.04 2jx3A6 LYS 47 HE3 0.01 0.04 0.03 -0.04 2.99 3.04 2jx3A6 LYS 48 H -0.10 0.23 0.03 -0.55 8.42 8.02 2jx3A6 LYS 48 HA -0.10 -0.01 0.27 -0.75 4.32 3.73 2jx3A6 LYS 48 HB2 -0.10 0.03 0.24 -0.04 1.87 1.99 2jx3A6 LYS 48 HB3 -0.18 -0.08 0.20 -0.04 1.79 1.69 2jx3A6 LYS 48 HG2 -0.15 -0.03 -0.02 -0.04 1.46 1.21 2jx3A6 LYS 48 HG3 -0.09 -0.01 -0.11 -0.04 1.46 1.20 2jx3A6 LYS 48 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2jx3A6 LYS 48 HD3 -0.02 0.00 0.03 -0.04 1.68 1.64 2jx3A6 LYS 48 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 2jx3A6 LYS 48 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2jx3A6 ASN 49 H -0.20 0.18 0.08 -0.55 8.53 8.04 2jx3A6 ASN 49 HA -0.21 0.14 0.26 -0.75 4.76 4.19 2jx3A6 ASN 49 HB2 -0.22 -0.17 0.15 -0.04 2.88 2.60 2jx3A6 ASN 49 HB3 -0.84 -0.05 -0.18 -0.04 2.79 1.69 2jx3A6 ASN 49 HD21 0.28 0.02 0.02 -0.04 7.03 7.31 2jx3A6 ASN 49 HD22 -0.03 0.16 0.07 -0.04 7.74 7.89 2jx3A6 VAL 50 H -0.40 0.45 -0.35 -0.55 8.24 7.39 2jx3A6 VAL 50 HA -0.18 -0.14 0.25 -0.75 4.13 3.30 2jx3A6 VAL 50 HB -0.18 0.43 0.21 -0.04 2.12 2.54 2jx3A6 VAL 50 HG13 -0.07 -0.05 -0.10 -0.04 0.97 0.71 2jx3A6 VAL 50 HG23 -0.07 -0.08 0.07 -0.04 0.95 0.82 2jx3A6 GLY 51 H -0.19 0.60 -0.59 -0.55 8.43 7.71 2jx3A6 GLY 51 HA2 -0.06 0.08 0.67 -0.51 4.01 4.19 2jx3A6 GLY 51 HA3 -0.15 -0.01 0.17 -0.51 4.01 3.50 2jx3A6 GLN 52 H -0.01 1.07 -0.29 -0.55 8.47 8.69 2jx3A6 GLN 52 HA 0.01 -0.16 0.53 -0.75 4.36 3.98 2jx3A6 GLN 52 HB2 -0.06 0.24 -0.48 -0.04 2.15 1.81 2jx3A6 GLN 52 HB3 -0.03 -0.08 0.04 -0.04 2.02 1.91 2jx3A6 GLN 52 HG2 0.01 0.14 0.10 -0.04 2.40 2.61 2jx3A6 GLN 52 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.23 2jx3A6 GLN 52 HE21 0.03 -0.21 0.01 -0.04 6.97 6.77 2jx3A6 GLN 52 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 2jx3A6 PHE 53 H 0.03 -0.02 -0.03 -0.55 8.34 7.76 2jx3A6 PHE 53 HA 0.17 0.20 0.73 -0.75 4.62 4.97 2jx3A6 PHE 53 HB2 -0.38 0.12 -0.03 -0.04 3.15 2.82 2jx3A6 PHE 53 HB3 -0.54 -0.22 0.13 -0.04 3.06 2.38 2jx3A6 PHE 53 HD2 -0.08 -0.04 -0.02 -0.04 7.28 7.11 2jx3A6 PHE 53 HE2 -0.11 -0.03 0.01 -0.04 7.38 7.21 2jx3A6 PHE 53 HZ -0.15 0.03 0.07 -0.04 7.32 7.23 2jx3A6 SER 54 H -0.12 -0.09 -0.01 -0.55 8.46 7.70 2jx3A6 SER 54 HA -0.15 0.35 0.71 -0.75 4.49 4.64 2jx3A6 SER 54 HB2 -0.63 0.18 -0.18 -0.04 3.95 3.27 2jx3A6 SER 54 HB3 -0.19 -0.16 0.08 -0.04 3.93 3.62 2jx3A6 GLY 55 H 0.03 0.17 0.03 -0.55 8.43 8.12 2jx3A6 GLY 55 HA2 0.07 0.07 0.59 -0.51 4.01 4.23 2jx3A6 GLY 55 HA3 0.08 0.05 0.29 -0.51 4.01 3.92 2jx3A6 PHE 56 H 0.24 -0.04 0.02 -0.55 8.34 8.01 2jx3A6 PHE 56 HA -0.28 0.03 0.43 -0.75 4.62 4.04 2jx3A6 PHE 56 HB2 0.03 -0.16 0.11 -0.04 3.15 3.09 2jx3A6 PHE 56 HB3 0.04 0.17 0.00 -0.04 3.06 3.23 2jx3A6 PHE 56 HD2 -0.00 -0.07 0.04 -0.04 7.28 7.20 2jx3A6 PHE 56 HE2 0.09 0.01 -0.01 -0.04 7.38 7.43 2jx3A6 PHE 56 HZ -0.14 -0.00 -0.01 -0.04 7.32 7.12 2jx3A6 PRO 57 HA 0.35 0.20 0.20 -0.51 4.44 4.68 2jx3A6 PRO 57 HB2 0.01 -0.06 0.14 -0.04 2.28 2.34 2jx3A6 PRO 57 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 2jx3A6 PRO 57 HG2 0.10 -0.15 -0.23 -0.04 2.03 1.70 2jx3A6 PRO 57 HG3 0.08 0.37 0.12 -0.04 2.03 2.56 2jx3A6 PRO 57 HD2 0.15 -0.23 -0.41 -0.04 3.68 3.16 2jx3A6 PRO 57 HD3 0.23 0.09 -0.07 -0.04 3.65 3.85 2jx3A6 PHE 58 H 0.44 0.63 -0.38 -0.55 8.34 8.47 2jx3A6 PHE 58 HA 0.14 -0.00 0.67 -0.75 4.62 4.66 2jx3A6 PHE 58 HB2 0.06 -0.20 0.21 -0.04 3.15 3.18 2jx3A6 PHE 58 HB3 0.11 0.20 0.13 -0.04 3.06 3.45 2jx3A6 PHE 58 HD2 0.08 0.03 -0.01 -0.04 7.28 7.33 2jx3A6 PHE 58 HE2 0.06 -0.16 0.01 -0.04 7.38 7.26 2jx3A6 PHE 58 HZ 0.09 -0.18 0.01 -0.04 7.32 7.20 2jx3A6 GLU 59 H -0.58 0.01 0.18 -0.55 8.60 7.66 2jx3A6 GLU 59 HA -0.35 0.26 0.88 -0.75 4.29 4.32 2jx3A6 GLU 59 HB2 -0.28 -0.07 0.11 -0.04 2.09 1.80 2jx3A6 GLU 59 HB3 -0.30 0.02 0.12 -0.04 1.99 1.80 2jx3A6 GLU 59 HG2 -0.14 -0.01 0.05 -0.04 2.34 2.20 2jx3A6 GLU 59 HG3 -0.09 0.13 -0.17 -0.04 2.34 2.17 2jx3A6 LYS 60 H -0.37 0.16 0.15 -0.55 8.42 7.80 2jx3A6 LYS 60 HA -0.38 0.14 0.87 -0.75 4.32 4.19 2jx3A6 LYS 60 HB2 -1.07 -0.08 0.16 -0.04 1.87 0.85 2jx3A6 LYS 60 HB3 -0.29 0.20 -0.16 -0.04 1.79 1.50 2jx3A6 LYS 60 HG2 -0.36 -0.03 -0.09 -0.04 1.46 0.94 2jx3A6 LYS 60 HG3 -0.61 -0.08 -0.06 -0.04 1.46 0.66 2jx3A6 LYS 60 HD2 -0.24 -0.03 -0.02 -0.04 1.69 1.35 2jx3A6 LYS 60 HD3 -0.21 0.16 -0.03 -0.04 1.68 1.56 2jx3A6 LYS 60 HE2 -0.15 0.09 -0.02 -0.04 2.99 2.86 2jx3A6 LYS 60 HE3 -0.23 -0.04 -0.01 -0.04 2.99 2.66 2jx3A6 GLY 61 H -1.65 0.19 0.14 -0.55 8.43 6.57 2jx3A6 GLY 61 HA2 -0.30 0.02 0.33 -0.51 4.01 3.56 2jx3A6 GLY 61 HA3 -0.27 0.11 0.39 -0.51 4.01 3.73 2jx3A6 SER 62 H -0.10 -0.06 -0.69 -0.55 8.46 7.07 2jx3A6 SER 62 HA -0.03 0.27 0.85 -0.75 4.49 4.82 2jx3A6 SER 62 HB2 -0.14 0.24 -0.12 -0.04 3.95 3.89 2jx3A6 SER 62 HB3 -0.06 -0.17 -0.05 -0.04 3.93 3.61 2jx3A6 VAL 63 H 0.01 0.25 0.13 -0.55 8.24 8.08 2jx3A6 VAL 63 HA 0.04 0.07 0.33 -0.75 4.13 3.82 2jx3A6 VAL 63 HB 0.02 0.06 0.03 -0.04 2.12 2.19 2jx3A6 VAL 63 HG13 0.01 0.03 0.09 -0.04 0.97 1.06 2jx3A6 VAL 63 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 2jx3A6 GLN 64 H 0.04 0.08 -0.30 -0.55 8.47 7.75 2jx3A6 GLN 64 HA 0.06 0.07 0.37 -0.75 4.36 4.11 2jx3A6 GLN 64 HB2 0.14 0.07 0.03 -0.04 2.15 2.35 2jx3A6 GLN 64 HB3 0.07 0.00 0.07 -0.04 2.02 2.12 2jx3A6 GLN 64 HG2 0.03 -0.26 -0.07 -0.04 2.40 2.06 2jx3A6 GLN 64 HG3 0.19 0.13 -0.23 -0.04 2.39 2.43 2jx3A6 GLN 64 HE21 0.02 -0.09 -0.00 -0.04 6.97 6.86 2jx3A6 GLN 64 HE22 0.03 0.06 -0.01 -0.04 7.69 7.74 2jx3A6 TYR 65 H 0.14 0.08 -0.32 -0.55 8.29 7.64 2jx3A6 TYR 65 HA 0.14 0.11 0.39 -0.75 4.56 4.44 2jx3A6 TYR 65 HB2 -0.15 0.13 0.17 -0.04 3.06 3.16 2jx3A6 TYR 65 HB3 -0.07 0.15 0.19 -0.04 2.98 3.21 2jx3A6 TYR 65 HD2 0.01 0.11 0.02 -0.04 7.15 7.25 2jx3A6 TYR 65 HE2 0.01 0.10 -0.00 -0.04 6.85 6.91 2jx3A6 LYS 66 H 0.18 0.40 -0.12 -0.55 8.42 8.33 2jx3A6 LYS 66 HA -0.28 -0.01 0.30 -0.75 4.32 3.57 2jx3A6 LYS 66 HB2 0.05 0.11 0.10 -0.04 1.87 2.08 2jx3A6 LYS 66 HB3 -0.01 0.01 -0.05 -0.04 1.79 1.71 2jx3A6 LYS 66 HG2 0.04 0.01 -0.01 -0.04 1.46 1.46 2jx3A6 LYS 66 HG3 0.14 -0.05 0.00 -0.04 1.46 1.51 2jx3A6 LYS 66 HD2 0.14 -0.01 -0.11 -0.04 1.69 1.67 2jx3A6 LYS 66 HD3 0.11 0.02 -0.18 -0.04 1.68 1.58 2jx3A6 LYS 66 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.92 2jx3A6 LYS 66 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2jx3A6 LYS 67 H -0.01 0.42 -0.33 -0.55 8.42 7.94 2jx3A6 LYS 67 HA -0.02 -0.04 0.35 -0.75 4.32 3.85 2jx3A6 LYS 67 HB2 0.02 0.14 0.21 -0.04 1.87 2.20 2jx3A6 LYS 67 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 2jx3A6 LYS 67 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 2jx3A6 LYS 67 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 2jx3A6 LYS 67 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2jx3A6 LYS 67 HD3 0.02 0.11 -0.02 -0.04 1.68 1.74 2jx3A6 LYS 67 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2jx3A6 LYS 67 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2jx3A6 LYS 68 H -0.02 0.56 -0.04 -0.55 8.42 8.36 2jx3A6 LYS 68 HA -0.03 -0.07 0.34 -0.75 4.32 3.81 2jx3A6 LYS 68 HB2 -0.05 0.26 0.24 -0.04 1.87 2.27 2jx3A6 LYS 68 HB3 -0.07 -0.04 -0.05 -0.04 1.79 1.59 2jx3A6 LYS 68 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.32 2jx3A6 LYS 68 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 2jx3A6 LYS 68 HD2 0.29 -0.00 -0.05 -0.04 1.69 1.89 2jx3A6 LYS 68 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.53 2jx3A6 LYS 68 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.80 2jx3A6 LYS 68 HE3 -0.51 0.07 -0.05 -0.04 2.99 2.46 2jx3A6 GLU 69 H -0.26 0.50 -0.19 -0.55 8.60 8.10 2jx3A6 GLU 69 HA -0.12 -0.06 0.26 -0.75 4.29 3.61 2jx3A6 GLU 69 HB2 -0.37 -0.05 0.07 -0.04 2.09 1.70 2jx3A6 GLU 69 HB3 -0.19 0.35 0.17 -0.04 1.99 2.28 2jx3A6 GLU 69 HG2 -0.07 -0.01 -0.13 -0.04 2.34 2.09 2jx3A6 GLU 69 HG3 -0.07 -0.07 -0.03 -0.04 2.34 2.12 2jx3A6 GLU 70 H -0.07 0.56 -0.29 -0.55 8.60 8.25 2jx3A6 GLU 70 HA -0.03 -0.01 0.56 -0.75 4.29 4.06 2jx3A6 GLU 70 HB2 -0.03 0.23 0.26 -0.04 2.09 2.50 2jx3A6 GLU 70 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 2jx3A6 GLU 70 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.25 2jx3A6 GLU 70 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 2jx3A6 MET 71 H -0.00 0.44 0.16 -0.55 8.47 8.52 2jx3A6 MET 71 HA 0.03 -0.02 0.41 -0.75 4.52 4.19 2jx3A6 MET 71 HB2 0.04 0.04 0.11 -0.04 2.15 2.30 2jx3A6 MET 71 HB3 0.13 -0.00 0.04 -0.04 2.03 2.15 2jx3A6 MET 71 HG2 0.02 -0.06 0.10 -0.04 2.63 2.64 2jx3A6 MET 71 HG3 0.03 0.02 -0.02 -0.04 2.56 2.54 2jx3A6 MET 71 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 2jx3A6 LEU 72 H 0.01 0.88 -0.17 -0.55 8.37 8.54 2jx3A6 LEU 72 HA 0.11 -0.02 0.34 -0.75 4.35 4.03 2jx3A6 LEU 72 HB2 -0.03 0.30 -0.14 -0.04 1.64 1.73 2jx3A6 LEU 72 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.43 2jx3A6 LEU 72 HG -0.03 -0.04 -0.06 -0.04 1.64 1.46 2jx3A6 LEU 72 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2jx3A6 LEU 72 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.68 2jx3A6 LYS 73 H 0.00 0.44 -0.55 -0.55 8.42 7.75 2jx3A6 LYS 73 HA -0.00 -0.05 0.45 -0.75 4.32 3.96 2jx3A6 LYS 73 HB2 -0.02 0.29 0.36 -0.04 1.87 2.46 2jx3A6 LYS 73 HB3 -0.02 0.11 0.36 -0.04 1.79 2.19 2jx3A6 LYS 73 HG2 -0.02 -0.06 -0.15 -0.04 1.46 1.18 2jx3A6 LYS 73 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.39 2jx3A6 LYS 73 HD2 -0.02 0.03 0.06 -0.04 1.69 1.71 2jx3A6 LYS 73 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.65 2jx3A6 LYS 73 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2jx3A6 LYS 73 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.91 2jx3A6 LYS 74 H -0.04 0.42 0.05 -0.55 8.42 8.30 2jx3A6 LYS 74 HA -0.08 0.00 0.40 -0.75 4.32 3.88 2jx3A6 LYS 74 HB2 -0.14 0.12 0.21 -0.04 1.87 2.02 2jx3A6 LYS 74 HB3 -0.34 0.01 0.03 -0.04 1.79 1.45 2jx3A6 LYS 74 HG2 -0.08 -0.02 0.08 -0.04 1.46 1.40 2jx3A6 LYS 74 HG3 -0.13 0.02 0.05 -0.04 1.46 1.37 2jx3A6 LYS 74 HD2 -0.12 0.02 0.03 -0.04 1.69 1.58 2jx3A6 LYS 74 HD3 -0.16 -0.03 0.07 -0.04 1.68 1.52 2jx3A6 LYS 74 HE2 -0.07 -0.02 0.05 -0.04 2.99 2.91 2jx3A6 LYS 74 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.89 2jx3A6 PHE 75 H 0.01 0.49 -0.24 -0.55 8.34 8.05 2jx3A6 PHE 75 HA -0.03 -0.12 0.45 -0.75 4.62 4.17 2jx3A6 PHE 75 HB2 -0.04 0.22 0.13 -0.04 3.15 3.42 2jx3A6 PHE 75 HB3 -0.05 -0.05 0.01 -0.04 3.06 2.93 2jx3A6 PHE 75 HD2 -0.03 -0.04 0.04 -0.04 7.28 7.21 2jx3A6 PHE 75 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 2jx3A6 PHE 75 HZ -0.02 0.04 -0.01 -0.04 7.32 7.29 2jx3A6 ARG 76 H 0.06 0.32 -0.72 -0.55 8.46 7.56 2jx3A6 ARG 76 HA 0.02 -0.07 0.34 -0.75 4.34 3.88 2jx3A6 ARG 76 HB2 0.00 -0.14 -0.09 -0.04 1.90 1.63 2jx3A6 ARG 76 HB3 0.01 0.16 0.49 -0.04 1.80 2.42 2jx3A6 ARG 76 HG2 -0.01 0.02 0.15 -0.04 1.67 1.80 2jx3A6 ARG 76 HG3 -0.00 -0.08 -0.30 -0.04 1.67 1.25 2jx3A6 ARG 76 HD2 -0.00 -0.21 0.07 -0.04 3.22 3.03 2jx3A6 ARG 76 HD3 -0.01 -0.03 0.09 -0.04 3.22 3.23 2jx3A6 ASN 77 H 0.00 0.41 -0.14 -0.55 8.53 8.25 2jx3A6 ASN 77 HA -0.00 0.03 0.41 -0.75 4.76 4.45 2jx3A6 ASN 77 HB2 -0.02 0.13 0.20 -0.04 2.88 3.15 2jx3A6 ASN 77 HB3 -0.01 0.00 0.00 -0.04 2.79 2.74 2jx3A6 ASN 77 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.94 2jx3A6 ASN 77 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2jx3A6 ALA 78 H 0.01 0.32 -0.06 -0.55 8.40 8.13 2jx3A6 ALA 78 HA 0.02 0.08 0.49 -0.75 4.34 4.18 2jx3A6 ALA 78 HB3 0.04 -0.03 0.12 -0.04 1.41 1.50 2jx3A6 MET 79 H 0.27 0.04 0.18 -0.55 8.47 8.41 2jx3A6 MET 79 HA 0.07 -0.07 0.34 -0.75 4.52 4.11 2jx3A6 MET 79 HB2 0.32 -0.14 0.21 -0.04 2.15 2.50 2jx3A6 MET 79 HB3 0.06 0.10 -0.01 -0.04 2.03 2.14 2jx3A6 MET 79 HG2 -0.10 -0.01 -0.12 -0.04 2.63 2.36 2jx3A6 MET 79 HG3 -0.15 -0.05 0.03 -0.04 2.56 2.35 2jx3A6 MET 79 HE3 -0.37 0.01 -0.02 -0.04 2.10 1.68 2jx3A6 LEU 80 H 0.03 0.52 -0.22 -0.55 8.37 8.15 2jx3A6 LEU 80 HA -0.05 -0.20 0.31 -0.75 4.35 3.65 2jx3A6 LEU 80 HB2 -0.01 0.30 0.13 -0.04 1.64 2.02 2jx3A6 LEU 80 HB3 -0.04 -0.14 0.02 -0.04 1.64 1.45 2jx3A6 LEU 80 HG -0.00 0.00 0.20 -0.04 1.64 1.80 2jx3A6 LEU 80 HD13 -0.02 -0.09 0.03 -0.04 0.93 0.81 2jx3A6 LEU 80 HD23 -0.08 -0.04 -0.03 -0.04 0.89 0.70 2jx3A6 LYS 81 H 0.01 0.36 -0.47 -0.55 8.42 7.76 2jx3A6 LYS 81 HA -0.00 -0.06 0.31 -0.75 4.32 3.82 2jx3A6 LYS 81 HB2 0.01 0.29 0.36 -0.04 1.87 2.50 2jx3A6 LYS 81 HB3 0.01 -0.13 0.14 -0.04 1.79 1.77 2jx3A6 LYS 81 HG2 0.01 -0.08 0.02 -0.04 1.46 1.37 2jx3A6 LYS 81 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2jx3A6 LYS 81 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 2jx3A6 LYS 81 HD3 0.00 -0.08 0.03 -0.04 1.68 1.58 2jx3A6 LYS 81 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.89 2jx3A6 LYS 81 HE3 -0.00 0.07 0.12 -0.04 2.99 3.14 2jx3A6 SER 82 H 0.01 0.34 -0.15 -0.55 8.46 8.11 2jx3A6 SER 82 HA 0.00 0.02 0.49 -0.75 4.49 4.25 2jx3A6 SER 82 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 2jx3A6 SER 82 HB3 0.00 -0.11 -0.00 -0.04 3.93 3.78 2jx3A6 ILE 83 H -0.02 0.51 0.10 -0.55 8.25 8.28 2jx3A6 ILE 83 HA -0.04 0.01 0.20 -0.75 4.18 3.60 2jx3A6 ILE 83 HB -0.06 0.13 -0.24 -0.04 1.89 1.68 2jx3A6 ILE 83 HG12 -0.09 -0.03 -0.08 -0.04 1.49 1.25 2jx3A6 ILE 83 HG13 -0.05 0.02 -0.04 -0.04 1.21 1.10 2jx3A6 ILE 83 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.56 2jx3A6 ILE 83 HD13 -0.05 -0.04 0.04 -0.04 0.88 0.79 2jx3A6 CYS 84 H -0.07 0.15 -0.02 -0.55 8.50 8.01 2jx3A6 CYS 84 HA -0.16 -0.07 0.21 -0.75 4.58 3.80 2jx3A6 CYS 84 HB2 -0.07 -0.13 0.13 -0.04 2.97 2.86 2jx3A6 CYS 84 HB3 -0.04 0.13 -0.11 -0.04 2.97 2.91 2jx3A6 GLU 85 H -0.02 0.39 -0.65 -0.55 8.60 7.77 2jx3A6 GLU 85 HA 0.04 -0.08 0.31 -0.75 4.29 3.80 2jx3A6 GLU 85 HB2 0.00 0.32 0.36 -0.04 2.09 2.73 2jx3A6 GLU 85 HB3 0.02 -0.13 0.05 -0.04 1.99 1.88 2jx3A6 GLU 85 HG2 0.02 -0.04 0.11 -0.04 2.34 2.39 2jx3A6 GLU 85 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 2jx3A6 VAL 86 H 0.01 0.89 -0.52 -0.55 8.24 8.07 2jx3A6 VAL 86 HA 0.41 0.08 0.68 -0.75 4.13 4.55 2jx3A6 VAL 86 HB 0.04 -0.10 0.10 -0.04 2.12 2.11 2jx3A6 VAL 86 HG13 0.03 -0.03 0.11 -0.04 0.97 1.04 2jx3A6 VAL 86 HG23 0.03 -0.00 -0.30 -0.04 0.95 0.64 2jx3A6 LEU 87 H -0.20 0.25 -0.05 -0.55 8.37 7.82 2jx3A6 LEU 87 HA -0.06 0.17 0.61 -0.75 4.35 4.32 2jx3A6 LEU 87 HB2 -0.11 0.10 -0.51 -0.04 1.64 1.08 2jx3A6 LEU 87 HB3 -0.26 -0.09 -0.23 -0.04 1.64 1.02 2jx3A6 LEU 87 HG -0.19 0.02 0.01 -0.04 1.64 1.44 2jx3A6 LEU 87 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 2jx3A6 LEU 87 HD23 -0.40 -0.03 -0.10 -0.04 0.89 0.32 2jx3A6 ASP 88 H -0.70 0.17 -0.00 -0.55 8.40 7.32 2jx3A6 ASP 88 HA -0.75 0.02 0.29 -0.75 4.63 3.44 2jx3A6 ASP 88 HB2 0.07 -0.10 -0.51 -0.04 2.71 2.13 2jx3A6 ASP 88 HB3 0.22 0.12 0.19 -0.04 2.70 3.20 2jx3A6 LEU 89 H -1.10 0.10 -0.15 -0.55 8.37 6.67 2jx3A6 LEU 89 HA -0.19 0.15 0.67 -0.75 4.35 4.23 2jx3A6 LEU 89 HB2 -0.34 0.07 -0.28 -0.04 1.64 1.05 2jx3A6 LEU 89 HB3 -0.18 -0.20 0.02 -0.04 1.64 1.24 2jx3A6 LEU 89 HG -0.06 0.22 0.11 -0.04 1.64 1.87 2jx3A6 LEU 89 HD13 -0.46 0.01 -0.09 -0.04 0.93 0.35 2jx3A6 LEU 89 HD23 -0.05 -0.08 0.04 -0.04 0.89 0.77 2jx3A6 GLU 90 H -0.07 0.06 0.07 -0.55 8.60 8.12 2jx3A6 GLU 90 HA 0.03 0.26 0.76 -0.75 4.29 4.59 2jx3A6 GLU 90 HB2 0.04 -0.01 -0.24 -0.04 2.09 1.84 2jx3A6 GLU 90 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 2jx3A6 GLU 90 HG2 0.04 0.03 0.16 -0.04 2.34 2.52 2jx3A6 GLU 90 HG3 0.08 0.05 0.13 -0.04 2.34 2.56 2jx3A6 ARG 91 H -0.05 -0.03 -0.03 -0.55 8.46 7.79 2jx3A6 ARG 91 HA -0.03 -0.05 0.31 -0.75 4.34 3.81 2jx3A6 ARG 91 HB2 -0.01 -0.01 -0.52 -0.04 1.90 1.33 2jx3A6 ARG 91 HB3 0.00 0.18 0.32 -0.04 1.80 2.26 2jx3A6 ARG 91 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.49 2jx3A6 ARG 91 HG3 -0.01 0.05 -0.09 -0.04 1.67 1.58 2jx3A6 ARG 91 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 2jx3A6 ARG 91 HD3 0.00 0.05 -0.02 -0.04 3.22 3.21 2jx3A6 SER 92 H -0.01 0.13 -0.01 -0.55 8.46 8.02 2jx3A6 SER 92 HA 0.00 0.05 0.45 -0.75 4.49 4.24 2jx3A6 SER 92 HB2 0.00 -0.09 -0.68 -0.04 3.95 3.14 2jx3A6 SER 92 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.78 2jx3A6 GLY 93 H 0.00 0.20 0.12 -0.55 8.43 8.21 2jx3A6 GLY 93 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 2jx3A6 GLY 93 HA3 0.01 0.22 0.75 -0.51 4.01 4.49 2jx3A6 VAL 94 H 0.01 0.11 0.13 -0.55 8.24 7.94 2jx3A6 VAL 94 HA 0.00 0.28 0.82 -0.75 4.13 4.47 2jx3A6 VAL 94 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 2jx3A6 VAL 94 HG13 0.00 -0.02 0.08 -0.04 0.97 0.98 2jx3A6 VAL 94 HG23 0.00 0.06 -0.07 -0.04 0.95 0.90 2jx3A6 ASN 95 H -0.00 0.22 0.14 -0.55 8.53 8.35 2jx3A6 ASN 95 HA -0.00 0.13 0.34 -0.75 4.76 4.47 2jx3A6 ASN 95 HB2 -0.00 -0.10 0.20 -0.04 2.88 2.94 2jx3A6 ASN 95 HB3 -0.01 0.08 0.06 -0.04 2.79 2.88 2jx3A6 ASN 95 HD21 -0.01 0.02 0.04 -0.04 7.03 7.03 2jx3A6 ASN 95 HD22 -0.01 0.05 0.04 -0.04 7.74 7.79 2jx3A6 SER 96 H 0.00 0.13 -0.07 -0.55 8.46 7.97 2jx3A6 SER 96 HA 0.00 0.06 0.37 -0.75 4.49 4.17 2jx3A6 SER 96 HB2 0.01 0.05 -0.05 -0.04 3.95 3.91 2jx3A6 SER 96 HB3 0.00 0.07 0.08 -0.04 3.93 4.04 2jx3A6 GLU 97 H 0.01 0.03 -0.57 -0.55 8.60 7.51 2jx3A6 GLU 97 HA 0.02 0.05 0.42 -0.75 4.29 4.03 2jx3A6 GLU 97 HB2 0.01 -0.20 0.16 -0.04 2.09 2.02 2jx3A6 GLU 97 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 2jx3A6 GLU 97 HG2 0.02 0.11 0.06 -0.04 2.34 2.49 2jx3A6 GLU 97 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 2jx3A6 LEU 98 H 0.00 0.56 -0.14 -0.55 8.37 8.25 2jx3A6 LEU 98 HA -0.00 0.04 0.36 -0.75 4.35 3.99 2jx3A6 LEU 98 HB2 -0.00 0.12 0.22 -0.04 1.64 1.94 2jx3A6 LEU 98 HB3 -0.01 -0.00 -0.05 -0.04 1.64 1.54 2jx3A6 LEU 98 HG -0.00 0.14 -0.41 -0.04 1.64 1.33 2jx3A6 LEU 98 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.66 2jx3A6 LEU 98 HD23 -0.01 -0.00 -0.22 -0.04 0.89 0.61 2jx3A6 VAL 99 H -0.00 0.37 -0.03 -0.55 8.24 8.03 2jx3A6 VAL 99 HA -0.01 0.07 0.33 -0.75 4.13 3.76 2jx3A6 VAL 99 HB -0.00 0.05 0.19 -0.04 2.12 2.31 2jx3A6 VAL 99 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 2jx3A6 VAL 99 HG23 -0.01 0.04 0.08 -0.04 0.95 1.02 2jx3A6 LYS 100 H 0.01 0.42 -0.06 -0.55 8.42 8.24 2jx3A6 LYS 100 HA 0.05 -0.03 0.31 -0.75 4.32 3.89 2jx3A6 LYS 100 HB2 0.02 0.21 0.19 -0.04 1.87 2.25 2jx3A6 LYS 100 HB3 0.04 0.07 -0.05 -0.04 1.79 1.81 2jx3A6 LYS 100 HG2 0.06 -0.02 0.06 -0.04 1.46 1.52 2jx3A6 LYS 100 HG3 0.04 -0.03 0.05 -0.04 1.46 1.47 2jx3A6 LYS 100 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2jx3A6 LYS 100 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 2jx3A6 LYS 100 HE2 0.04 0.03 -0.06 -0.04 2.99 2.97 2jx3A6 LYS 100 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 2jx3A6 ARG 101 H 0.03 0.27 -1.03 -0.55 8.46 7.17 2jx3A6 ARG 101 HA 0.08 0.00 0.41 -0.75 4.34 4.08 2jx3A6 ARG 101 HB2 0.02 0.27 0.28 -0.04 1.90 2.43 2jx3A6 ARG 101 HB3 0.00 0.11 0.20 -0.04 1.80 2.07 2jx3A6 ARG 101 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.57 2jx3A6 ARG 101 HG3 0.07 -0.07 0.02 -0.04 1.67 1.65 2jx3A6 ARG 101 HD2 0.07 -0.02 0.05 -0.04 3.22 3.27 2jx3A6 ARG 101 HD3 0.03 0.01 0.02 -0.04 3.22 3.25 2jx3A6 ILE 102 H 0.02 0.64 0.06 -0.55 8.25 8.42 2jx3A6 ILE 102 HA 0.03 -0.15 0.55 -0.75 4.18 3.85 2jx3A6 ILE 102 HB -0.07 -0.05 0.06 -0.04 1.89 1.79 2jx3A6 ILE 102 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.32 2jx3A6 ILE 102 HG13 -0.01 0.09 0.06 -0.04 1.21 1.31 2jx3A6 ILE 102 HG23 -0.03 0.01 0.06 -0.04 0.93 0.93 2jx3A6 ILE 102 HD13 -0.06 -0.03 -0.40 -0.04 0.88 0.35 2jx3A6 LEU 103 H 0.06 0.42 -0.29 -0.55 8.37 8.01 2jx3A6 LEU 103 HA 0.19 0.02 0.37 -0.75 4.35 4.18 2jx3A6 LEU 103 HB2 0.12 0.17 0.07 -0.04 1.64 1.95 2jx3A6 LEU 103 HB3 0.30 -0.06 0.03 -0.04 1.64 1.88 2jx3A6 LEU 103 HG 0.01 0.11 -0.09 -0.04 1.64 1.62 2jx3A6 LEU 103 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.77 2jx3A6 LEU 103 HD23 -0.27 -0.02 -0.08 -0.04 0.89 0.49 2jx3A6 ASN 104 H 0.12 0.29 -0.43 -0.55 8.53 7.96 2jx3A6 ASN 104 HA 0.10 0.13 0.71 -0.75 4.76 4.94 2jx3A6 ASN 104 HB2 0.10 0.08 0.13 -0.04 2.88 3.15 2jx3A6 ASN 104 HB3 0.07 -0.01 0.05 -0.04 2.79 2.86 2jx3A6 ASN 104 HD21 0.04 -0.08 -0.03 -0.04 7.03 6.92 2jx3A6 ASN 104 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 2jx3A6 PHE 105 H 0.21 0.21 -0.13 -0.55 8.34 8.07 2jx3A6 PHE 105 HA 0.06 0.36 0.62 -0.75 4.62 4.91 2jx3A6 PHE 105 HB2 0.01 0.04 0.05 -0.04 3.15 3.22 2jx3A6 PHE 105 HB3 -0.01 -0.19 0.14 -0.04 3.06 2.96 2jx3A6 PHE 105 HD2 0.02 -0.02 -0.26 -0.04 7.28 6.98 2jx3A6 PHE 105 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 2jx3A6 PHE 105 HZ -0.02 -0.05 -0.03 -0.04 7.32 7.18 2jx3A6 LEU 106 H 0.18 0.08 0.23 -0.55 8.37 8.32 2jx3A6 LEU 106 HA -0.10 -0.02 0.34 -0.75 4.35 3.82 2jx3A6 LEU 106 HB2 -0.08 -0.02 0.32 -0.04 1.64 1.83 2jx3A6 LEU 106 HB3 -0.35 -0.02 -0.01 -0.04 1.64 1.22 2jx3A6 LEU 106 HG -0.20 -0.05 0.03 -0.04 1.64 1.38 2jx3A6 LEU 106 HD13 -0.68 0.00 0.02 -0.04 0.93 0.24 2jx3A6 LEU 106 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 2jx3A6 MET 107 H 0.12 0.45 -0.40 -0.55 8.47 8.10 2jx3A6 MET 107 HA 0.22 0.07 0.55 -0.75 4.52 4.61 2jx3A6 MET 107 HB2 0.41 -0.19 0.04 -0.04 2.15 2.36 2jx3A6 MET 107 HB3 0.24 0.19 -0.11 -0.04 2.03 2.31 2jx3A6 MET 107 HG2 0.42 0.06 -0.12 -0.04 2.63 2.95 2jx3A6 MET 107 HG3 0.28 -0.24 -0.10 -0.04 2.56 2.46 2jx3A6 MET 107 HE3 -0.53 -0.02 -0.14 -0.04 2.10 1.36 2jx3A6 HIS 108 H 0.21 0.12 -1.01 -0.55 8.41 7.19 2jx3A6 HIS 108 HA 0.10 -0.08 0.31 -0.75 4.63 4.20 2jx3A6 HIS 108 HB2 0.09 -0.10 -0.62 -0.04 3.26 2.59 2jx3A6 HIS 108 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 2jx3A6 HIS 108 HD2 0.01 -0.09 -0.02 -0.04 6.97 6.83 2jx3A6 HIS 108 HE1 0.09 -0.02 -0.01 -0.04 7.75 7.77 2jx3A6 PRO 109 HA -1.02 0.04 0.50 -0.51 4.44 3.45 2jx3A6 PRO 109 HB2 -0.04 -0.08 0.15 -0.04 2.28 2.27 2jx3A6 PRO 109 HB3 0.33 0.02 0.03 -0.04 2.02 2.35 2jx3A6 PRO 109 HG2 0.04 -0.04 0.10 -0.04 2.03 2.08 2jx3A6 PRO 109 HG3 0.25 -0.02 -0.02 -0.04 2.03 2.20 2jx3A6 PRO 109 HD2 0.08 0.02 -0.04 -0.04 3.68 3.71 2jx3A6 PRO 109 HD3 0.21 0.30 -0.19 -0.04 3.65 3.93 2jx3A6 LYS 110 H -0.10 0.13 0.04 -0.55 8.42 7.93 2jx3A6 LYS 110 HA -0.07 -0.03 0.21 -0.75 4.32 3.67 2jx3A6 LYS 110 HB2 -0.19 0.15 -0.94 -0.04 1.87 0.85 2jx3A6 LYS 110 HB3 -0.12 0.01 0.13 -0.04 1.79 1.76 2jx3A6 LYS 110 HG2 -0.09 -0.03 -0.00 -0.04 1.46 1.29 2jx3A6 LYS 110 HG3 -0.09 -0.06 0.02 -0.04 1.46 1.29 2jx3A6 LYS 110 HD2 -0.29 0.07 -0.13 -0.04 1.69 1.30 2jx3A6 LYS 110 HD3 -0.18 -0.05 -0.05 -0.04 1.68 1.36 2jx3A6 LYS 110 HE2 -0.19 0.01 -0.01 -0.04 2.99 2.76 2jx3A6 LYS 110 HE3 -0.17 -0.10 -0.15 -0.04 2.99 2.53