============================================================================= 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 6.205 -13.275 -1.706 -99.200 -91.000 HIS 18 0.900 -2.633 -8.688 6.665 -99.200 -91.000 PHE 19 1.000 -10.533 -6.768 10.341 -99.200 -91.000 PHE 20 1.000 -12.404 -2.637 6.930 -99.200 -91.000 HIS 33 0.900 -1.168 -8.582 -7.190 -99.200 -91.000 TYR 37 0.840 2.621 -5.735 -4.714 -99.200 -91.000 PHE 53 1.000 2.995 0.413 -3.128 -99.200 -91.000 PHE 56 1.000 -0.596 1.338 1.465 -99.200 -91.000 PHE 58 1.000 5.904 6.802 2.366 -99.200 -91.000 TYR 65 0.840 4.519 15.136 2.075 -99.200 -91.000 PHE 75 1.000 -3.760 5.691 -8.298 -99.200 -91.000 PHE 105 1.000 -5.145 3.608 6.581 -99.200 -91.000 HIS 108 0.900 1.516 8.666 8.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx3A8 PHE 1 HA 0.02 -0.03 0.12 -0.75 4.62 3.97 2jx3A8 PHE 1 HB2 0.01 0.03 0.02 -0.04 3.15 3.17 2jx3A8 PHE 1 HB3 0.02 -0.07 -0.04 -0.04 3.06 2.93 2jx3A8 PHE 1 HD2 0.03 -0.02 -0.00 -0.04 7.28 7.24 2jx3A8 PHE 1 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 2jx3A8 PHE 1 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 2jx3A8 THR 2 H 0.09 0.09 -0.06 -0.55 8.28 7.85 2jx3A8 THR 2 HA 0.08 0.11 0.47 -0.75 4.39 4.30 2jx3A8 THR 2 HB -0.06 -0.05 -0.09 -0.04 4.32 4.09 2jx3A8 THR 2 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 2jx3A8 ILE 3 H 0.20 0.17 0.07 -0.55 8.25 8.14 2jx3A8 ILE 3 HA 0.12 0.13 0.60 -0.75 4.18 4.27 2jx3A8 ILE 3 HB 0.23 -0.01 0.11 -0.04 1.89 2.18 2jx3A8 ILE 3 HG12 0.39 0.04 -0.01 -0.04 1.49 1.87 2jx3A8 ILE 3 HG13 0.48 -0.18 -0.09 -0.04 1.21 1.38 2jx3A8 ILE 3 HG23 0.22 -0.01 -0.05 -0.04 0.93 1.05 2jx3A8 ILE 3 HD13 0.30 0.01 -0.07 -0.04 0.88 1.08 2jx3A8 ALA 4 H 0.08 0.04 -0.14 -0.55 8.40 7.84 2jx3A8 ALA 4 HA 0.02 0.25 0.87 -0.75 4.34 4.73 2jx3A8 ALA 4 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 2jx3A8 GLN 5 H 0.01 0.27 -0.00 -0.55 8.47 8.20 2jx3A8 GLN 5 HA 0.02 0.17 0.76 -0.75 4.36 4.55 2jx3A8 GLN 5 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 2jx3A8 GLN 5 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 2jx3A8 GLN 5 HG2 0.00 0.01 -0.05 -0.04 2.40 2.32 2jx3A8 GLN 5 HG3 0.02 0.00 -0.42 -0.04 2.39 1.95 2jx3A8 GLN 5 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 2jx3A8 GLN 5 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 2jx3A8 GLY 6 H 0.03 0.26 -0.05 -0.55 8.43 8.12 2jx3A8 GLY 6 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 2jx3A8 GLY 6 HA3 0.02 0.23 0.82 -0.51 4.01 4.57 2jx3A8 LYS 7 H 0.04 0.06 -0.18 -0.55 8.42 7.79 2jx3A8 LYS 7 HA 0.07 0.25 0.70 -0.75 4.32 4.57 2jx3A8 LYS 7 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 2jx3A8 LYS 7 HB3 0.07 -0.22 0.12 -0.04 1.79 1.71 2jx3A8 LYS 7 HG2 0.10 -0.06 -0.18 -0.04 1.46 1.28 2jx3A8 LYS 7 HG3 0.12 0.06 -0.15 -0.04 1.46 1.45 2jx3A8 LYS 7 HD2 0.13 0.10 -0.21 -0.04 1.69 1.68 2jx3A8 LYS 7 HD3 0.08 0.11 -0.30 -0.04 1.68 1.53 2jx3A8 LYS 7 HE2 0.04 -0.24 -0.56 -0.04 2.99 2.19 2jx3A8 LYS 7 HE3 0.05 -0.07 -0.12 -0.04 2.99 2.81 2jx3A8 GLY 8 H 0.05 0.34 0.18 -0.55 8.43 8.45 2jx3A8 GLY 8 HA2 0.03 0.12 0.36 -0.51 4.01 4.01 2jx3A8 GLY 8 HA3 0.03 0.06 0.33 -0.51 4.01 3.92 2jx3A8 GLN 9 H 0.06 -0.13 -0.54 -0.55 8.47 7.31 2jx3A8 GLN 9 HA 0.03 0.20 0.96 -0.75 4.36 4.79 2jx3A8 GLN 9 HB2 0.08 0.08 0.08 -0.04 2.15 2.35 2jx3A8 GLN 9 HB3 0.06 -0.14 0.08 -0.04 2.02 1.98 2jx3A8 GLN 9 HG2 0.04 -0.06 -0.00 -0.04 2.40 2.34 2jx3A8 GLN 9 HG3 0.04 0.15 -0.59 -0.04 2.39 1.95 2jx3A8 GLN 9 HE21 0.05 0.07 -0.04 -0.04 6.97 7.01 2jx3A8 GLN 9 HE22 0.04 0.03 -0.08 -0.04 7.69 7.63 2jx3A8 LYS 10 H 0.08 -0.01 -0.02 -0.55 8.42 7.92 2jx3A8 LYS 10 HA 0.10 -0.02 0.22 -0.75 4.32 3.87 2jx3A8 LYS 10 HB2 0.07 -0.02 0.10 -0.04 1.87 1.97 2jx3A8 LYS 10 HB3 0.05 0.12 -0.10 -0.04 1.79 1.83 2jx3A8 LYS 10 HG2 0.01 0.20 -0.09 -0.04 1.46 1.54 2jx3A8 LYS 10 HG3 0.05 0.01 0.17 -0.04 1.46 1.65 2jx3A8 LYS 10 HD2 0.02 0.05 -0.07 -0.04 1.69 1.65 2jx3A8 LYS 10 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.62 2jx3A8 LYS 10 HE2 0.03 0.18 -0.25 -0.04 2.99 2.91 2jx3A8 LYS 10 HE3 0.01 -0.07 -0.31 -0.04 2.99 2.58 2jx3A8 LEU 11 H 0.08 -0.13 -0.75 -0.55 8.37 7.02 2jx3A8 LEU 11 HA 0.00 -0.11 0.26 -0.75 4.35 3.75 2jx3A8 LEU 11 HB2 -0.03 -0.31 -0.85 -0.04 1.64 0.41 2jx3A8 LEU 11 HB3 -0.13 0.05 0.01 -0.04 1.64 1.53 2jx3A8 LEU 11 HG -0.50 -0.11 0.01 -0.04 1.64 0.99 2jx3A8 LEU 11 HD13 -1.92 0.08 0.08 -0.04 0.93 -0.87 2jx3A8 LEU 11 HD23 -0.20 0.04 0.09 -0.04 0.89 0.78 2jx3A8 CYS 12 H -0.02 0.87 0.02 -0.55 8.50 8.83 2jx3A8 CYS 12 HA -0.33 0.18 0.95 -0.75 4.58 4.63 2jx3A8 CYS 12 HB2 -0.11 0.34 -0.03 -0.04 2.97 3.13 2jx3A8 CYS 12 HB3 -0.07 -0.10 0.05 -0.04 2.97 2.81 2jx3A8 GLU 13 H -0.03 0.29 0.27 -0.55 8.60 8.58 2jx3A8 GLU 13 HA -0.03 0.11 0.46 -0.75 4.29 4.08 2jx3A8 GLU 13 HB2 0.00 0.09 0.29 -0.04 2.09 2.43 2jx3A8 GLU 13 HB3 0.02 -0.19 0.27 -0.04 1.99 2.05 2jx3A8 GLU 13 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 2jx3A8 GLU 13 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 2jx3A8 ILE 14 H 0.04 -0.03 -0.03 -0.55 8.25 7.67 2jx3A8 ILE 14 HA 0.06 0.05 0.36 -0.75 4.18 3.89 2jx3A8 ILE 14 HB 0.09 -0.09 0.07 -0.04 1.89 1.92 2jx3A8 ILE 14 HG12 0.06 -0.03 -0.26 -0.04 1.49 1.21 2jx3A8 ILE 14 HG13 0.14 -0.16 -0.07 -0.04 1.21 1.08 2jx3A8 ILE 14 HG23 0.05 -0.05 0.10 -0.04 0.93 0.98 2jx3A8 ILE 14 HD13 0.09 0.02 -0.00 -0.04 0.88 0.95 2jx3A8 GLU 15 H 0.07 0.12 0.29 -0.55 8.60 8.54 2jx3A8 GLU 15 HA 0.17 0.16 0.40 -0.75 4.29 4.27 2jx3A8 GLU 15 HB2 0.05 -0.09 0.17 -0.04 2.09 2.18 2jx3A8 GLU 15 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 2jx3A8 GLU 15 HG2 0.07 0.25 0.16 -0.04 2.34 2.79 2jx3A8 GLU 15 HG3 0.04 -0.05 0.13 -0.04 2.34 2.42 2jx3A8 ARG 16 H 0.10 0.07 -0.17 -0.55 8.46 7.90 2jx3A8 ARG 16 HA 0.19 0.10 0.41 -0.75 4.34 4.28 2jx3A8 ARG 16 HB2 0.08 0.00 0.10 -0.04 1.90 2.04 2jx3A8 ARG 16 HB3 0.13 -0.03 0.04 -0.04 1.80 1.90 2jx3A8 ARG 16 HG2 0.13 0.04 -0.03 -0.04 1.67 1.77 2jx3A8 ARG 16 HG3 0.25 0.01 -0.03 -0.04 1.67 1.85 2jx3A8 ARG 16 HD2 0.06 0.02 -0.00 -0.04 3.22 3.26 2jx3A8 ARG 16 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 2jx3A8 ILE 17 H 0.18 0.02 -0.18 -0.55 8.25 7.71 2jx3A8 ILE 17 HA 0.30 0.07 0.26 -0.75 4.18 4.05 2jx3A8 ILE 17 HB 0.17 -0.08 0.06 -0.04 1.89 2.00 2jx3A8 ILE 17 HG12 0.38 0.05 -0.04 -0.04 1.49 1.83 2jx3A8 ILE 17 HG13 0.33 0.05 -0.10 -0.04 1.21 1.45 2jx3A8 ILE 17 HG23 0.23 0.04 -0.14 -0.04 0.93 1.01 2jx3A8 ILE 17 HD13 -0.02 -0.08 -0.06 -0.04 0.88 0.67 2jx3A8 HIS 18 H 0.23 0.46 -0.20 -0.55 8.41 8.36 2jx3A8 HIS 18 HA 0.01 0.07 0.32 -0.75 4.63 4.29 2jx3A8 HIS 18 HB2 0.04 -0.06 -0.15 -0.04 3.26 3.04 2jx3A8 HIS 18 HB3 0.08 0.04 -0.04 -0.04 3.20 3.23 2jx3A8 HIS 18 HD2 0.04 -0.05 -0.07 -0.04 6.97 6.85 2jx3A8 HIS 18 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.59 2jx3A8 PHE 19 H 0.26 0.34 -0.52 -0.55 8.34 7.88 2jx3A8 PHE 19 HA -0.17 -0.02 0.38 -0.75 4.62 4.06 2jx3A8 PHE 19 HB2 -0.02 -0.05 0.18 -0.04 3.15 3.22 2jx3A8 PHE 19 HB3 0.04 0.19 0.34 -0.04 3.06 3.59 2jx3A8 PHE 19 HD2 -0.02 0.04 0.06 -0.04 7.28 7.31 2jx3A8 PHE 19 HE2 -0.25 -0.03 -0.03 -0.04 7.38 7.04 2jx3A8 PHE 19 HZ -0.30 -0.03 -0.04 -0.04 7.32 6.92 2jx3A8 PHE 20 H 0.05 0.39 -0.01 -0.55 8.34 8.22 2jx3A8 PHE 20 HA -0.94 -0.03 0.27 -0.75 4.62 3.16 2jx3A8 PHE 20 HB2 -0.05 0.12 0.12 -0.04 3.15 3.30 2jx3A8 PHE 20 HB3 -0.15 0.09 -0.21 -0.04 3.06 2.75 2jx3A8 PHE 20 HD2 -0.03 0.07 0.07 -0.04 7.28 7.35 2jx3A8 PHE 20 HE2 0.00 0.08 0.05 -0.04 7.38 7.47 2jx3A8 PHE 20 HZ -0.00 0.05 0.04 -0.04 7.32 7.37 2jx3A8 LEU 21 H -0.10 0.23 -1.08 -0.55 8.37 6.87 2jx3A8 LEU 21 HA -0.07 -0.00 0.54 -0.75 4.35 4.06 2jx3A8 LEU 21 HB2 -0.06 0.17 0.17 -0.04 1.64 1.88 2jx3A8 LEU 21 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.46 2jx3A8 LEU 21 HG -0.06 -0.01 -0.04 -0.04 1.64 1.49 2jx3A8 LEU 21 HD13 -0.08 -0.02 0.07 -0.04 0.93 0.86 2jx3A8 LEU 21 HD23 -0.04 0.15 -0.03 -0.04 0.89 0.93 2jx3A8 SER 22 H -0.32 0.77 0.14 -0.55 8.46 8.50 2jx3A8 SER 22 HA -0.18 -0.08 0.43 -0.75 4.49 3.91 2jx3A8 SER 22 HB2 -0.27 0.21 0.32 -0.04 3.95 4.17 2jx3A8 SER 22 HB3 -0.14 -0.11 0.26 -0.04 3.93 3.89 2jx3A8 LYS 23 H -0.13 0.75 0.12 -0.55 8.42 8.61 2jx3A8 LYS 23 HA -0.12 0.15 0.87 -0.75 4.32 4.46 2jx3A8 LYS 23 HB2 -0.09 0.01 -0.00 -0.04 1.87 1.75 2jx3A8 LYS 23 HB3 -0.09 -0.08 -0.02 -0.04 1.79 1.56 2jx3A8 LYS 23 HG2 -0.28 0.02 -0.71 -0.04 1.46 0.45 2jx3A8 LYS 23 HG3 -0.15 0.20 -0.03 -0.04 1.46 1.44 2jx3A8 LYS 23 HD2 -0.12 -0.08 0.01 -0.04 1.69 1.46 2jx3A8 LYS 23 HD3 -0.18 0.01 0.00 -0.04 1.68 1.47 2jx3A8 LYS 23 HE2 -0.30 -0.07 -0.02 -0.04 2.99 2.56 2jx3A8 LYS 23 HE3 -0.60 0.05 -0.04 -0.04 2.99 2.36 2jx3A8 LYS 24 H -0.09 0.15 0.18 -0.55 8.42 8.10 2jx3A8 LYS 24 HA -0.08 -0.06 0.41 -0.75 4.32 3.84 2jx3A8 LYS 24 HB2 -0.07 0.02 -0.72 -0.04 1.87 1.06 2jx3A8 LYS 24 HB3 -0.06 0.02 0.27 -0.04 1.79 1.98 2jx3A8 LYS 24 HG2 -0.06 -0.04 -0.02 -0.04 1.46 1.30 2jx3A8 LYS 24 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.34 2jx3A8 LYS 24 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.51 2jx3A8 LYS 24 HD3 -0.07 0.03 -0.10 -0.04 1.68 1.50 2jx3A8 LYS 24 HE2 -0.05 0.08 -0.12 -0.04 2.99 2.86 2jx3A8 LYS 24 HE3 -0.04 -0.06 -0.04 -0.04 2.99 2.81 2jx3A8 LYS 25 H -0.07 0.12 0.14 -0.55 8.42 8.06 2jx3A8 LYS 25 HA -0.04 0.28 0.82 -0.75 4.32 4.62 2jx3A8 LYS 25 HB2 -0.05 0.14 -0.20 -0.04 1.87 1.71 2jx3A8 LYS 25 HB3 -0.04 -0.28 -0.04 -0.04 1.79 1.39 2jx3A8 LYS 25 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 2jx3A8 LYS 25 HG3 -0.03 -0.16 0.19 -0.04 1.46 1.42 2jx3A8 LYS 25 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 2jx3A8 LYS 25 HD3 -0.04 0.18 -0.22 -0.04 1.68 1.55 2jx3A8 LYS 25 HE2 -0.03 -0.07 -0.04 -0.04 2.99 2.82 2jx3A8 LYS 25 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 2jx3A8 THR 26 H -0.03 0.09 0.16 -0.55 8.28 7.95 2jx3A8 THR 26 HA -0.03 0.27 0.89 -0.75 4.39 4.77 2jx3A8 THR 26 HB -0.02 -0.10 0.19 -0.04 4.32 4.35 2jx3A8 THR 26 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 2jx3A8 ASP 27 H -0.02 0.13 0.18 -0.55 8.40 8.14 2jx3A8 ASP 27 HA -0.01 0.12 0.44 -0.75 4.63 4.42 2jx3A8 ASP 27 HB2 -0.02 -0.05 0.20 -0.04 2.71 2.81 2jx3A8 ASP 27 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 2jx3A8 GLU 28 H -0.02 0.06 -0.08 -0.55 8.60 8.00 2jx3A8 GLU 28 HA -0.03 0.07 0.32 -0.75 4.29 3.90 2jx3A8 GLU 28 HB2 -0.04 -0.12 0.07 -0.04 2.09 1.97 2jx3A8 GLU 28 HB3 -0.05 0.12 -0.09 -0.04 1.99 1.94 2jx3A8 GLU 28 HG2 -0.05 0.19 -0.09 -0.04 2.34 2.36 2jx3A8 GLU 28 HG3 -0.04 -0.08 -0.08 -0.04 2.34 2.09 2jx3A8 LEU 29 H -0.04 0.03 -0.37 -0.55 8.37 7.44 2jx3A8 LEU 29 HA -0.03 0.06 0.32 -0.75 4.35 3.94 2jx3A8 LEU 29 HB2 -0.06 0.00 -0.10 -0.04 1.64 1.44 2jx3A8 LEU 29 HB3 -0.06 0.06 -0.07 -0.04 1.64 1.53 2jx3A8 LEU 29 HG -0.13 0.02 -0.01 -0.04 1.64 1.48 2jx3A8 LEU 29 HD13 -0.11 -0.02 0.12 -0.04 0.93 0.87 2jx3A8 LEU 29 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 2jx3A8 ARG 30 H -0.01 0.31 -0.69 -0.55 8.46 7.51 2jx3A8 ARG 30 HA 0.03 -0.03 0.38 -0.75 4.34 3.97 2jx3A8 ARG 30 HB2 -0.00 0.26 0.22 -0.04 1.90 2.34 2jx3A8 ARG 30 HB3 0.01 0.02 0.28 -0.04 1.80 2.07 2jx3A8 ARG 30 HG2 0.02 -0.01 -0.09 -0.04 1.67 1.55 2jx3A8 ARG 30 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 2jx3A8 ARG 30 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2jx3A8 ARG 30 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 2jx3A8 ASN 31 H 0.01 0.43 0.09 -0.55 8.53 8.51 2jx3A8 ASN 31 HA 0.03 0.01 0.34 -0.75 4.76 4.38 2jx3A8 ASN 31 HB2 0.02 -0.04 0.02 -0.04 2.88 2.84 2jx3A8 ASN 31 HB3 0.02 -0.02 0.12 -0.04 2.79 2.87 2jx3A8 ASN 31 HD21 -0.05 -0.05 -0.18 -0.04 7.03 6.71 2jx3A8 ASN 31 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 2jx3A8 LEU 32 H -0.00 0.44 -0.50 -0.55 8.37 7.76 2jx3A8 LEU 32 HA -0.08 0.02 0.49 -0.75 4.35 4.02 2jx3A8 LEU 32 HB2 -0.01 0.06 0.16 -0.04 1.64 1.81 2jx3A8 LEU 32 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 2jx3A8 LEU 32 HG -0.07 -0.09 -0.04 -0.04 1.64 1.40 2jx3A8 LEU 32 HD13 -0.06 0.04 -0.23 -0.04 0.93 0.64 2jx3A8 LEU 32 HD23 -0.09 0.01 0.00 -0.04 0.89 0.77 2jx3A8 HIS 33 H 0.12 0.63 0.20 -0.55 8.41 8.81 2jx3A8 HIS 33 HA 0.11 -0.09 0.33 -0.75 4.63 4.23 2jx3A8 HIS 33 HB2 -0.04 0.08 0.21 -0.04 3.26 3.47 2jx3A8 HIS 33 HB3 -0.00 0.09 -0.00 -0.04 3.20 3.24 2jx3A8 HIS 33 HD2 -0.31 0.05 -0.18 -0.04 6.97 6.49 2jx3A8 HIS 33 HE1 -0.03 0.06 -0.22 -0.04 7.75 7.52 2jx3A8 LYS 34 H 0.08 0.62 -0.46 -0.55 8.42 8.11 2jx3A8 LYS 34 HA 0.06 0.04 0.43 -0.75 4.32 4.09 2jx3A8 LYS 34 HB2 0.05 -0.09 0.00 -0.04 1.87 1.79 2jx3A8 LYS 34 HB3 0.04 0.07 0.03 -0.04 1.79 1.89 2jx3A8 LYS 34 HG2 0.04 0.01 -0.01 -0.04 1.46 1.46 2jx3A8 LYS 34 HG3 0.04 -0.07 -0.06 -0.04 1.46 1.33 2jx3A8 LYS 34 HD2 0.04 -0.06 -0.09 -0.04 1.69 1.54 2jx3A8 LYS 34 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.56 2jx3A8 LYS 34 HE2 0.06 0.12 -0.32 -0.04 2.99 2.81 2jx3A8 LYS 34 HE3 0.05 0.00 -0.44 -0.04 2.99 2.57 2jx3A8 LEU 35 H 0.01 0.39 -0.23 -0.55 8.37 8.00 2jx3A8 LEU 35 HA 0.04 0.14 0.80 -0.75 4.35 4.58 2jx3A8 LEU 35 HB2 0.07 -0.05 0.09 -0.04 1.64 1.71 2jx3A8 LEU 35 HB3 -0.08 0.12 0.32 -0.04 1.64 1.95 2jx3A8 LEU 35 HG -0.04 0.06 -0.37 -0.04 1.64 1.26 2jx3A8 LEU 35 HD13 0.28 -0.02 0.01 -0.04 0.93 1.15 2jx3A8 LEU 35 HD23 -0.49 -0.03 0.00 -0.04 0.89 0.34 2jx3A8 LEU 36 H -0.08 0.40 0.23 -0.55 8.37 8.37 2jx3A8 LEU 36 HA -0.09 0.02 0.38 -0.75 4.35 3.90 2jx3A8 LEU 36 HB2 0.12 -0.02 0.05 -0.04 1.64 1.75 2jx3A8 LEU 36 HB3 -0.19 0.01 -0.02 -0.04 1.64 1.40 2jx3A8 LEU 36 HG -0.34 -0.06 0.15 -0.04 1.64 1.36 2jx3A8 LEU 36 HD13 -0.16 -0.02 0.00 -0.04 0.93 0.72 2jx3A8 LEU 36 HD23 -1.44 -0.00 0.01 -0.04 0.89 -0.58 2jx3A8 TYR 37 H 0.14 0.12 -0.12 -0.55 8.29 7.87 2jx3A8 TYR 37 HA -0.03 0.18 0.68 -0.75 4.56 4.64 2jx3A8 TYR 37 HB2 -0.81 -0.02 0.03 -0.04 3.06 2.22 2jx3A8 TYR 37 HB3 -0.39 -0.04 0.00 -0.04 2.98 2.51 2jx3A8 TYR 37 HD2 -0.04 -0.03 -0.13 -0.04 7.15 6.91 2jx3A8 TYR 37 HE2 0.13 0.05 -0.17 -0.04 6.85 6.81 2jx3A8 ASN 38 H 0.01 -0.05 -0.81 -0.55 8.53 7.13 2jx3A8 ASN 38 HA 0.03 0.29 0.30 -0.75 4.76 4.62 2jx3A8 ASN 38 HB2 0.02 0.07 -0.10 -0.04 2.88 2.84 2jx3A8 ASN 38 HB3 0.02 0.07 -0.33 -0.04 2.79 2.50 2jx3A8 ASN 38 HD21 0.03 -0.12 0.06 -0.04 7.03 6.96 2jx3A8 ASN 38 HD22 0.03 0.16 0.12 -0.04 7.74 8.01 2jx3A8 ARG 39 H -0.04 0.49 -0.33 -0.55 8.46 8.03 2jx3A8 ARG 39 HA 0.08 0.15 0.77 -0.75 4.34 4.58 2jx3A8 ARG 39 HB2 -0.02 0.14 -0.24 -0.04 1.90 1.74 2jx3A8 ARG 39 HB3 0.20 -0.12 -0.15 -0.04 1.80 1.69 2jx3A8 ARG 39 HG2 0.12 -0.12 0.01 -0.04 1.67 1.64 2jx3A8 ARG 39 HG3 0.09 -0.03 0.13 -0.04 1.67 1.82 2jx3A8 ARG 39 HD2 0.05 0.32 -0.11 -0.04 3.22 3.43 2jx3A8 ARG 39 HD3 0.08 0.02 -0.06 -0.04 3.22 3.22 2jx3A8 PRO 40 HA 0.09 0.08 0.41 -0.51 4.44 4.51 2jx3A8 PRO 40 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.22 2jx3A8 PRO 40 HB3 0.05 0.05 0.05 -0.04 2.02 2.13 2jx3A8 PRO 40 HG2 0.07 -0.04 0.12 -0.04 2.03 2.14 2jx3A8 PRO 40 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 2jx3A8 PRO 40 HD2 0.13 0.10 0.16 -0.04 3.68 4.04 2jx3A8 PRO 40 HD3 0.08 0.19 0.16 -0.04 3.65 4.05 2jx3A8 GLY 41 H 0.06 0.21 0.11 -0.55 8.43 8.26 2jx3A8 GLY 41 HA2 -1.02 -0.03 0.30 -0.51 4.01 2.75 2jx3A8 GLY 41 HA3 -0.21 0.04 0.31 -0.51 4.01 3.64 2jx3A8 THR 42 H -0.43 0.10 0.40 -0.55 8.28 7.80 2jx3A8 THR 42 HA -0.10 0.21 0.77 -0.75 4.39 4.51 2jx3A8 THR 42 HB -0.07 -0.24 0.09 -0.04 4.32 4.06 2jx3A8 THR 42 HG23 -0.02 0.04 0.04 -0.04 1.22 1.23 2jx3A8 VAL 43 H -0.09 0.24 0.15 -0.55 8.24 8.00 2jx3A8 VAL 43 HA -0.11 0.09 0.29 -0.75 4.13 3.65 2jx3A8 VAL 43 HB -0.06 -0.06 0.12 -0.04 2.12 2.08 2jx3A8 VAL 43 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 2jx3A8 VAL 43 HG23 -0.06 0.03 0.08 -0.04 0.95 0.96 2jx3A8 SER 44 H -0.08 0.00 -0.40 -0.55 8.46 7.43 2jx3A8 SER 44 HA -0.11 0.14 0.47 -0.75 4.49 4.24 2jx3A8 SER 44 HB2 -0.05 -0.09 0.09 -0.04 3.95 3.87 2jx3A8 SER 44 HB3 -0.07 0.06 -0.03 -0.04 3.93 3.85 2jx3A8 SER 45 H -0.14 -0.01 -0.07 -0.55 8.46 7.69 2jx3A8 SER 45 HA -0.25 0.08 0.58 -0.75 4.49 4.15 2jx3A8 SER 45 HB2 -0.21 -0.07 0.14 -0.04 3.95 3.77 2jx3A8 SER 45 HB3 0.10 0.09 0.06 -0.04 3.93 4.14 2jx3A8 LEU 46 H -0.46 0.18 0.17 -0.55 8.37 7.71 2jx3A8 LEU 46 HA -0.54 -0.03 0.27 -0.75 4.35 3.29 2jx3A8 LEU 46 HB2 -0.31 -0.03 -0.07 -0.04 1.64 1.19 2jx3A8 LEU 46 HB3 -0.38 -0.11 -0.44 -0.04 1.64 0.67 2jx3A8 LEU 46 HG -0.18 0.01 -0.24 -0.04 1.64 1.19 2jx3A8 LEU 46 HD13 -0.13 -0.02 -0.29 -0.04 0.93 0.45 2jx3A8 LEU 46 HD23 -0.13 -0.04 -0.40 -0.04 0.89 0.28 2jx3A8 LYS 47 H -0.19 0.20 -0.80 -0.55 8.42 7.08 2jx3A8 LYS 47 HA -0.09 0.04 0.39 -0.75 4.32 3.91 2jx3A8 LYS 47 HB2 -0.10 0.12 0.16 -0.04 1.87 2.01 2jx3A8 LYS 47 HB3 -0.12 -0.06 0.17 -0.04 1.79 1.74 2jx3A8 LYS 47 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 2jx3A8 LYS 47 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 2jx3A8 LYS 47 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 2jx3A8 LYS 47 HD3 -0.07 -0.06 0.01 -0.04 1.68 1.53 2jx3A8 LYS 47 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2jx3A8 LYS 47 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 2jx3A8 LYS 48 H -0.20 0.32 0.00 -0.55 8.42 7.99 2jx3A8 LYS 48 HA -0.11 0.08 0.34 -0.75 4.32 3.87 2jx3A8 LYS 48 HB2 -0.37 0.23 0.28 -0.04 1.87 1.97 2jx3A8 LYS 48 HB3 -0.43 -0.08 0.07 -0.04 1.79 1.32 2jx3A8 LYS 48 HG2 -0.31 -0.03 0.00 -0.04 1.46 1.08 2jx3A8 LYS 48 HG3 -0.13 0.01 -0.03 -0.04 1.46 1.27 2jx3A8 LYS 48 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.55 2jx3A8 LYS 48 HD3 -0.13 -0.03 0.01 -0.04 1.68 1.49 2jx3A8 LYS 48 HE2 -0.13 -0.02 0.04 -0.04 2.99 2.84 2jx3A8 LYS 48 HE3 -0.12 0.01 0.01 -0.04 2.99 2.86 2jx3A8 ASN 49 H -0.30 0.26 0.07 -0.55 8.53 8.01 2jx3A8 ASN 49 HA -0.44 0.00 0.20 -0.75 4.76 3.77 2jx3A8 ASN 49 HB2 -0.29 0.06 -0.28 -0.04 2.88 2.33 2jx3A8 ASN 49 HB3 -2.29 -0.03 -0.15 -0.04 2.79 0.28 2jx3A8 ASN 49 HD21 -0.36 0.03 -0.10 -0.04 7.03 6.55 2jx3A8 ASN 49 HD22 0.09 -0.00 -0.03 -0.04 7.74 7.76 2jx3A8 VAL 50 H -0.17 0.33 -0.42 -0.55 8.24 7.43 2jx3A8 VAL 50 HA -0.01 -0.12 0.31 -0.75 4.13 3.55 2jx3A8 VAL 50 HB -0.08 0.38 0.19 -0.04 2.12 2.57 2jx3A8 VAL 50 HG13 -0.08 -0.03 -0.06 -0.04 0.97 0.76 2jx3A8 VAL 50 HG23 -0.04 -0.11 0.11 -0.04 0.95 0.87 2jx3A8 GLY 51 H -0.05 0.46 -0.47 -0.55 8.43 7.82 2jx3A8 GLY 51 HA2 -0.10 0.04 0.94 -0.51 4.01 4.38 2jx3A8 GLY 51 HA3 0.01 -0.00 0.42 -0.51 4.01 3.92 2jx3A8 GLN 52 H 0.09 0.64 -0.25 -0.55 8.47 8.40 2jx3A8 GLN 52 HA 0.08 0.32 0.87 -0.75 4.36 4.87 2jx3A8 GLN 52 HB2 0.05 0.16 -0.49 -0.04 2.15 1.83 2jx3A8 GLN 52 HB3 0.20 -0.17 0.05 -0.04 2.02 2.06 2jx3A8 GLN 52 HG2 0.01 0.29 -0.16 -0.04 2.40 2.50 2jx3A8 GLN 52 HG3 0.00 -0.09 -0.17 -0.04 2.39 2.09 2jx3A8 GLN 52 HE21 0.12 -0.10 -0.04 -0.04 6.97 6.90 2jx3A8 GLN 52 HE22 0.11 0.11 -0.09 -0.04 7.69 7.77 2jx3A8 PHE 53 H 0.25 0.26 -0.07 -0.55 8.34 8.22 2jx3A8 PHE 53 HA 0.07 0.12 0.33 -0.75 4.62 4.38 2jx3A8 PHE 53 HB2 0.14 0.16 0.09 -0.04 3.15 3.51 2jx3A8 PHE 53 HB3 0.29 -0.25 0.00 -0.04 3.06 3.06 2jx3A8 PHE 53 HD2 0.03 -0.03 -0.05 -0.04 7.28 7.19 2jx3A8 PHE 53 HE2 -0.15 0.09 -0.00 -0.04 7.38 7.28 2jx3A8 PHE 53 HZ -0.06 -0.00 -0.01 -0.04 7.32 7.21 2jx3A8 SER 54 H 0.15 0.17 -0.68 -0.55 8.46 7.56 2jx3A8 SER 54 HA 0.07 -0.15 0.18 -0.75 4.49 3.84 2jx3A8 SER 54 HB2 0.00 -0.26 0.13 -0.04 3.95 3.78 2jx3A8 SER 54 HB3 0.00 0.19 -0.60 -0.04 3.93 3.49 2jx3A8 GLY 55 H 0.19 -0.16 -0.73 -0.55 8.43 7.18 2jx3A8 GLY 55 HA2 -0.04 0.18 0.80 -0.51 4.01 4.45 2jx3A8 GLY 55 HA3 -0.22 0.05 0.14 -0.51 4.01 3.47 2jx3A8 PHE 56 H 0.60 -0.20 -0.13 -0.55 8.34 8.06 2jx3A8 PHE 56 HA -0.10 0.55 0.36 -0.75 4.62 4.68 2jx3A8 PHE 56 HB2 0.10 -0.18 0.02 -0.04 3.15 3.05 2jx3A8 PHE 56 HB3 0.09 -0.01 0.01 -0.04 3.06 3.12 2jx3A8 PHE 56 HD2 0.27 -0.12 -0.05 -0.04 7.28 7.35 2jx3A8 PHE 56 HE2 -0.16 -0.01 -0.04 -0.04 7.38 7.12 2jx3A8 PHE 56 HZ -0.18 -0.02 -0.01 -0.04 7.32 7.07 2jx3A8 PRO 57 HA 0.25 0.18 0.37 -0.51 4.44 4.73 2jx3A8 PRO 57 HB2 0.14 0.01 0.20 -0.04 2.28 2.58 2jx3A8 PRO 57 HB3 0.14 0.01 0.04 -0.04 2.02 2.17 2jx3A8 PRO 57 HG2 0.14 -0.10 -0.01 -0.04 2.03 2.02 2jx3A8 PRO 57 HG3 0.12 -0.22 -0.05 -0.04 2.03 1.85 2jx3A8 PRO 57 HD2 0.25 -0.02 -0.15 -0.04 3.68 3.72 2jx3A8 PRO 57 HD3 0.28 0.14 0.03 -0.04 3.65 4.06 2jx3A8 PHE 58 H 0.45 1.00 -0.58 -0.55 8.34 8.65 2jx3A8 PHE 58 HA 0.04 0.02 0.55 -0.75 4.62 4.49 2jx3A8 PHE 58 HB2 0.01 -0.13 0.15 -0.04 3.15 3.14 2jx3A8 PHE 58 HB3 0.05 -0.08 -0.22 -0.04 3.06 2.76 2jx3A8 PHE 58 HD2 0.03 -0.08 0.01 -0.04 7.28 7.19 2jx3A8 PHE 58 HE2 0.01 -0.20 0.03 -0.04 7.38 7.18 2jx3A8 PHE 58 HZ -0.01 -0.25 0.02 -0.04 7.32 7.04 2jx3A8 GLU 59 H -0.70 0.08 0.16 -0.55 8.60 7.60 2jx3A8 GLU 59 HA -0.22 0.19 0.86 -0.75 4.29 4.37 2jx3A8 GLU 59 HB2 -0.30 -0.05 0.11 -0.04 2.09 1.81 2jx3A8 GLU 59 HB3 -0.26 0.05 0.04 -0.04 1.99 1.77 2jx3A8 GLU 59 HG2 -0.10 -0.02 -0.00 -0.04 2.34 2.18 2jx3A8 GLU 59 HG3 -0.10 0.02 0.03 -0.04 2.34 2.25 2jx3A8 LYS 60 H -0.22 0.12 0.11 -0.55 8.42 7.87 2jx3A8 LYS 60 HA -0.12 0.20 0.88 -0.75 4.32 4.54 2jx3A8 LYS 60 HB2 0.18 -0.15 0.18 -0.04 1.87 2.04 2jx3A8 LYS 60 HB3 -0.07 0.19 -0.08 -0.04 1.79 1.79 2jx3A8 LYS 60 HG2 -0.12 0.10 -0.01 -0.04 1.46 1.38 2jx3A8 LYS 60 HG3 -0.11 -0.05 -0.04 -0.04 1.46 1.21 2jx3A8 LYS 60 HD2 -0.08 0.00 -0.08 -0.04 1.69 1.49 2jx3A8 LYS 60 HD3 -0.06 -0.15 0.02 -0.04 1.68 1.44 2jx3A8 LYS 60 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 2jx3A8 LYS 60 HE3 -0.06 0.05 -0.02 -0.04 2.99 2.92 2jx3A8 GLY 61 H -0.00 0.19 0.15 -0.55 8.43 8.22 2jx3A8 GLY 61 HA2 -0.57 0.01 0.34 -0.51 4.01 3.28 2jx3A8 GLY 61 HA3 -0.22 0.06 0.36 -0.51 4.01 3.70 2jx3A8 SER 62 H 0.02 -0.06 -0.72 -0.55 8.46 7.15 2jx3A8 SER 62 HA -0.06 0.25 0.90 -0.75 4.49 4.83 2jx3A8 SER 62 HB2 -0.06 -0.14 0.01 -0.04 3.95 3.73 2jx3A8 SER 62 HB3 -0.10 0.13 -0.03 -0.04 3.93 3.90 2jx3A8 VAL 63 H -0.01 0.24 0.13 -0.55 8.24 8.06 2jx3A8 VAL 63 HA 0.04 0.05 0.33 -0.75 4.13 3.80 2jx3A8 VAL 63 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 2jx3A8 VAL 63 HG13 0.03 0.01 -0.09 -0.04 0.97 0.89 2jx3A8 VAL 63 HG23 0.01 0.03 0.09 -0.04 0.95 1.03 2jx3A8 GLN 64 H 0.05 0.10 -0.35 -0.55 8.47 7.71 2jx3A8 GLN 64 HA 0.11 0.03 0.33 -0.75 4.36 4.08 2jx3A8 GLN 64 HB2 0.33 0.09 0.02 -0.04 2.15 2.55 2jx3A8 GLN 64 HB3 0.13 0.02 0.08 -0.04 2.02 2.20 2jx3A8 GLN 64 HG2 0.03 -0.31 -0.19 -0.04 2.40 1.89 2jx3A8 GLN 64 HG3 0.09 0.14 -0.10 -0.04 2.39 2.48 2jx3A8 GLN 64 HE21 0.00 -0.10 0.01 -0.04 6.97 6.85 2jx3A8 GLN 64 HE22 -0.07 0.05 0.02 -0.04 7.69 7.65 2jx3A8 TYR 65 H 0.18 0.38 -0.39 -0.55 8.29 7.91 2jx3A8 TYR 65 HA 0.11 0.05 0.33 -0.75 4.56 4.29 2jx3A8 TYR 65 HB2 -0.03 -0.27 0.14 -0.04 3.06 2.86 2jx3A8 TYR 65 HB3 0.00 -0.08 0.10 -0.04 2.98 2.96 2jx3A8 TYR 65 HD2 -0.00 -0.05 -0.02 -0.04 7.15 7.03 2jx3A8 TYR 65 HE2 0.00 0.05 0.00 -0.04 6.85 6.86 2jx3A8 LYS 66 H 0.27 0.22 -0.08 -0.55 8.42 8.27 2jx3A8 LYS 66 HA 0.14 -0.02 0.33 -0.75 4.32 4.02 2jx3A8 LYS 66 HB2 0.09 0.12 0.12 -0.04 1.87 2.16 2jx3A8 LYS 66 HB3 0.08 -0.02 0.04 -0.04 1.79 1.84 2jx3A8 LYS 66 HG2 0.08 0.01 0.02 -0.04 1.46 1.53 2jx3A8 LYS 66 HG3 0.21 -0.06 0.04 -0.04 1.46 1.61 2jx3A8 LYS 66 HD2 0.08 0.15 0.10 -0.04 1.69 1.99 2jx3A8 LYS 66 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 2jx3A8 LYS 66 HE2 0.12 -0.08 -0.10 -0.04 2.99 2.89 2jx3A8 LYS 66 HE3 0.06 0.02 -0.63 -0.04 2.99 2.40 2jx3A8 LYS 67 H 0.09 0.36 -0.38 -0.55 8.42 7.93 2jx3A8 LYS 67 HA 0.05 -0.07 0.35 -0.75 4.32 3.89 2jx3A8 LYS 67 HB2 0.08 0.01 0.20 -0.04 1.87 2.11 2jx3A8 LYS 67 HB3 0.08 0.05 0.16 -0.04 1.79 2.04 2jx3A8 LYS 67 HG2 0.07 0.02 -0.00 -0.04 1.46 1.50 2jx3A8 LYS 67 HG3 0.05 -0.07 0.07 -0.04 1.46 1.47 2jx3A8 LYS 67 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 2jx3A8 LYS 67 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 2jx3A8 LYS 67 HE2 0.08 0.03 0.00 -0.04 2.99 3.06 2jx3A8 LYS 67 HE3 0.06 0.02 -0.01 -0.04 2.99 3.01 2jx3A8 LYS 68 H 0.03 0.66 0.02 -0.55 8.42 8.58 2jx3A8 LYS 68 HA 0.01 -0.08 0.31 -0.75 4.32 3.80 2jx3A8 LYS 68 HB2 -0.05 0.20 0.17 -0.04 1.87 2.14 2jx3A8 LYS 68 HB3 -0.12 -0.04 -0.09 -0.04 1.79 1.50 2jx3A8 LYS 68 HG2 -0.08 0.05 -0.13 -0.04 1.46 1.25 2jx3A8 LYS 68 HG3 -0.07 -0.09 -0.06 -0.04 1.46 1.20 2jx3A8 LYS 68 HD2 0.01 -0.11 -0.05 -0.04 1.69 1.50 2jx3A8 LYS 68 HD3 0.03 0.06 -0.05 -0.04 1.68 1.68 2jx3A8 LYS 68 HE2 -0.18 0.10 -0.11 -0.04 2.99 2.75 2jx3A8 LYS 68 HE3 -0.22 -0.02 -0.15 -0.04 2.99 2.56 2jx3A8 GLU 69 H -0.05 0.47 -0.32 -0.55 8.60 8.15 2jx3A8 GLU 69 HA -0.03 -0.06 0.30 -0.75 4.29 3.74 2jx3A8 GLU 69 HB2 0.01 0.03 0.22 -0.04 2.09 2.31 2jx3A8 GLU 69 HB3 0.02 -0.07 0.18 -0.04 1.99 2.09 2jx3A8 GLU 69 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 2jx3A8 GLU 69 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2jx3A8 GLU 70 H 0.01 0.41 -0.00 -0.55 8.60 8.48 2jx3A8 GLU 70 HA -0.00 0.01 0.56 -0.75 4.29 4.10 2jx3A8 GLU 70 HB2 0.01 0.02 0.15 -0.04 2.09 2.24 2jx3A8 GLU 70 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 2jx3A8 GLU 70 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2jx3A8 GLU 70 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.27 2jx3A8 MET 71 H 0.03 0.57 0.12 -0.55 8.47 8.65 2jx3A8 MET 71 HA -0.00 -0.03 0.37 -0.75 4.52 4.10 2jx3A8 MET 71 HB2 0.09 0.09 -0.06 -0.04 2.15 2.23 2jx3A8 MET 71 HB3 0.24 -0.02 -0.04 -0.04 2.03 2.17 2jx3A8 MET 71 HG2 0.04 -0.08 0.08 -0.04 2.63 2.64 2jx3A8 MET 71 HG3 0.08 -0.02 -0.03 -0.04 2.56 2.55 2jx3A8 MET 71 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.09 2jx3A8 LEU 72 H 0.05 0.75 -0.16 -0.55 8.37 8.46 2jx3A8 LEU 72 HA 0.13 -0.04 0.36 -0.75 4.35 4.05 2jx3A8 LEU 72 HB2 -0.01 -0.12 0.03 -0.04 1.64 1.50 2jx3A8 LEU 72 HB3 -0.01 -0.02 0.11 -0.04 1.64 1.68 2jx3A8 LEU 72 HG 0.00 0.23 0.08 -0.04 1.64 1.92 2jx3A8 LEU 72 HD13 0.00 -0.08 -0.24 -0.04 0.93 0.57 2jx3A8 LEU 72 HD23 -0.04 -0.09 -0.33 -0.04 0.89 0.39 2jx3A8 LYS 73 H 0.01 0.41 -0.38 -0.55 8.42 7.91 2jx3A8 LYS 73 HA 0.00 -0.03 0.43 -0.75 4.32 3.96 2jx3A8 LYS 73 HB2 -0.01 0.32 0.41 -0.04 1.87 2.54 2jx3A8 LYS 73 HB3 -0.02 -0.09 0.13 -0.04 1.79 1.77 2jx3A8 LYS 73 HG2 -0.00 0.04 0.14 -0.04 1.46 1.60 2jx3A8 LYS 73 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.50 2jx3A8 LYS 73 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.65 2jx3A8 LYS 73 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 2jx3A8 LYS 73 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2jx3A8 LYS 73 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 2jx3A8 LYS 74 H -0.06 0.41 0.08 -0.55 8.42 8.29 2jx3A8 LYS 74 HA -0.08 -0.01 0.38 -0.75 4.32 3.86 2jx3A8 LYS 74 HB2 -0.16 0.04 0.17 -0.04 1.87 1.88 2jx3A8 LYS 74 HB3 -0.40 0.05 0.12 -0.04 1.79 1.52 2jx3A8 LYS 74 HG2 -0.16 -0.05 0.05 -0.04 1.46 1.26 2jx3A8 LYS 74 HG3 -0.13 -0.00 0.06 -0.04 1.46 1.34 2jx3A8 LYS 74 HD2 -0.46 -0.01 -0.07 -0.04 1.69 1.11 2jx3A8 LYS 74 HD3 -0.20 -0.00 -0.01 -0.04 1.68 1.43 2jx3A8 LYS 74 HE2 -0.20 -0.00 0.02 -0.04 2.99 2.76 2jx3A8 LYS 74 HE3 -0.48 0.03 0.01 -0.04 2.99 2.52 2jx3A8 PHE 75 H -0.09 0.50 -0.26 -0.55 8.34 7.94 2jx3A8 PHE 75 HA -0.03 -0.18 0.41 -0.75 4.62 4.07 2jx3A8 PHE 75 HB2 -0.05 0.31 0.18 -0.04 3.15 3.56 2jx3A8 PHE 75 HB3 -0.06 -0.08 -0.00 -0.04 3.06 2.88 2jx3A8 PHE 75 HD2 -0.04 -0.06 -0.01 -0.04 7.28 7.13 2jx3A8 PHE 75 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 2jx3A8 PHE 75 HZ -0.02 0.03 -0.00 -0.04 7.32 7.28 2jx3A8 ARG 76 H 0.08 0.44 -0.54 -0.55 8.46 7.89 2jx3A8 ARG 76 HA 0.02 -0.10 0.32 -0.75 4.34 3.83 2jx3A8 ARG 76 HB2 0.02 0.19 0.38 -0.04 1.90 2.46 2jx3A8 ARG 76 HB3 0.01 -0.07 0.21 -0.04 1.80 1.91 2jx3A8 ARG 76 HG2 -0.00 -0.05 -0.10 -0.04 1.67 1.48 2jx3A8 ARG 76 HG3 0.00 -0.01 -0.20 -0.04 1.67 1.42 2jx3A8 ARG 76 HD2 0.00 -0.18 0.06 -0.04 3.22 3.06 2jx3A8 ARG 76 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 2jx3A8 ASN 77 H 0.01 0.37 -0.12 -0.55 8.53 8.24 2jx3A8 ASN 77 HA -0.00 -0.00 0.39 -0.75 4.76 4.39 2jx3A8 ASN 77 HB2 -0.01 0.14 0.22 -0.04 2.88 3.19 2jx3A8 ASN 77 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.75 2jx3A8 ASN 77 HD21 -0.01 0.11 0.07 -0.04 7.03 7.16 2jx3A8 ASN 77 HD22 -0.01 -0.06 0.00 -0.04 7.74 7.63 2jx3A8 ALA 78 H 0.02 0.32 0.01 -0.55 8.40 8.21 2jx3A8 ALA 78 HA 0.02 0.05 0.48 -0.75 4.34 4.14 2jx3A8 ALA 78 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 2jx3A8 MET 79 H 0.23 0.04 0.16 -0.55 8.47 8.35 2jx3A8 MET 79 HA 0.02 -0.07 0.34 -0.75 4.52 4.05 2jx3A8 MET 79 HB2 0.36 -0.17 0.25 -0.04 2.15 2.54 2jx3A8 MET 79 HB3 0.04 0.07 -0.09 -0.04 2.03 2.00 2jx3A8 MET 79 HG2 -0.18 -0.06 0.01 -0.04 2.63 2.36 2jx3A8 MET 79 HG3 -0.65 0.00 0.02 -0.04 2.56 1.89 2jx3A8 MET 79 HE3 -0.61 0.00 -0.05 -0.04 2.10 1.41 2jx3A8 LEU 80 H 0.02 0.60 -0.28 -0.55 8.37 8.16 2jx3A8 LEU 80 HA -0.08 -0.17 0.32 -0.75 4.35 3.67 2jx3A8 LEU 80 HB2 -0.02 0.33 0.16 -0.04 1.64 2.07 2jx3A8 LEU 80 HB3 -0.05 -0.16 0.03 -0.04 1.64 1.42 2jx3A8 LEU 80 HG -0.00 0.08 0.19 -0.04 1.64 1.86 2jx3A8 LEU 80 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2jx3A8 LEU 80 HD23 -0.07 -0.04 -0.07 -0.04 0.89 0.67 2jx3A8 LYS 81 H -0.01 0.41 -0.31 -0.55 8.42 7.96 2jx3A8 LYS 81 HA -0.03 -0.06 0.33 -0.75 4.32 3.81 2jx3A8 LYS 81 HB2 -0.00 0.25 0.37 -0.04 1.87 2.45 2jx3A8 LYS 81 HB3 -0.01 -0.15 0.17 -0.04 1.79 1.77 2jx3A8 LYS 81 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.37 2jx3A8 LYS 81 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2jx3A8 LYS 81 HD2 -0.01 -0.07 0.02 -0.04 1.69 1.60 2jx3A8 LYS 81 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.66 2jx3A8 LYS 81 HE2 -0.01 0.25 0.18 -0.04 2.99 3.37 2jx3A8 LYS 81 HE3 -0.00 -0.07 0.03 -0.04 2.99 2.91 2jx3A8 SER 82 H -0.02 0.31 -0.15 -0.55 8.46 8.05 2jx3A8 SER 82 HA -0.04 0.02 0.47 -0.75 4.49 4.19 2jx3A8 SER 82 HB2 -0.04 -0.04 0.00 -0.04 3.95 3.83 2jx3A8 SER 82 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 2jx3A8 ILE 83 H -0.07 0.44 0.08 -0.55 8.25 8.16 2jx3A8 ILE 83 HA -0.11 0.02 0.22 -0.75 4.18 3.55 2jx3A8 ILE 83 HB -0.10 0.00 -0.09 -0.04 1.89 1.66 2jx3A8 ILE 83 HG12 -0.09 0.03 0.12 -0.04 1.49 1.51 2jx3A8 ILE 83 HG13 -0.13 -0.09 -0.09 -0.04 1.21 0.87 2jx3A8 ILE 83 HG23 -0.15 -0.02 -0.19 -0.04 0.93 0.54 2jx3A8 ILE 83 HD13 -0.09 -0.00 -0.03 -0.04 0.88 0.72 2jx3A8 CYS 84 H -0.11 0.23 -0.02 -0.55 8.50 8.05 2jx3A8 CYS 84 HA -0.22 -0.10 0.22 -0.75 4.58 3.72 2jx3A8 CYS 84 HB2 -0.10 -0.14 0.10 -0.04 2.97 2.80 2jx3A8 CYS 84 HB3 -0.08 0.20 -0.06 -0.04 2.97 2.99 2jx3A8 GLU 85 H -0.09 0.39 -0.60 -0.55 8.60 7.75 2jx3A8 GLU 85 HA -0.06 -0.09 0.32 -0.75 4.29 3.71 2jx3A8 GLU 85 HB2 -0.05 0.32 0.35 -0.04 2.09 2.67 2jx3A8 GLU 85 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 2jx3A8 GLU 85 HG2 -0.02 -0.14 0.05 -0.04 2.34 2.19 2jx3A8 GLU 85 HG3 -0.01 -0.02 0.15 -0.04 2.34 2.41 2jx3A8 VAL 86 H -0.16 0.83 -0.51 -0.55 8.24 7.86 2jx3A8 VAL 86 HA -0.14 0.07 0.72 -0.75 4.13 4.03 2jx3A8 VAL 86 HB -0.07 -0.07 0.08 -0.04 2.12 2.02 2jx3A8 VAL 86 HG13 0.07 -0.07 0.04 -0.04 0.97 0.96 2jx3A8 VAL 86 HG23 -0.00 -0.00 -0.31 -0.04 0.95 0.60 2jx3A8 LEU 87 H -0.60 0.24 -0.03 -0.55 8.37 7.43 2jx3A8 LEU 87 HA -0.28 0.20 0.67 -0.75 4.35 4.18 2jx3A8 LEU 87 HB2 -0.28 0.14 -0.49 -0.04 1.64 0.96 2jx3A8 LEU 87 HB3 -0.42 -0.09 -0.17 -0.04 1.64 0.91 2jx3A8 LEU 87 HG -0.99 -0.02 0.05 -0.04 1.64 0.64 2jx3A8 LEU 87 HD13 -0.14 0.04 -0.02 -0.04 0.93 0.77 2jx3A8 LEU 87 HD23 -0.49 -0.04 -0.14 -0.04 0.89 0.18 2jx3A8 ASP 88 H -1.49 0.19 -0.02 -0.55 8.40 6.53 2jx3A8 ASP 88 HA -0.23 0.03 0.29 -0.75 4.63 3.97 2jx3A8 ASP 88 HB2 0.19 -0.06 -0.46 -0.04 2.71 2.34 2jx3A8 ASP 88 HB3 0.21 0.18 0.21 -0.04 2.70 3.26 2jx3A8 LEU 89 H -0.65 0.08 -0.17 -0.55 8.37 7.08 2jx3A8 LEU 89 HA -0.08 0.18 0.75 -0.75 4.35 4.45 2jx3A8 LEU 89 HB2 -0.27 0.05 -0.12 -0.04 1.64 1.26 2jx3A8 LEU 89 HB3 -0.13 -0.28 0.07 -0.04 1.64 1.25 2jx3A8 LEU 89 HG -0.05 0.22 -0.11 -0.04 1.64 1.66 2jx3A8 LEU 89 HD13 -0.38 -0.01 -0.20 -0.04 0.93 0.30 2jx3A8 LEU 89 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.72 2jx3A8 GLU 90 H -0.05 0.02 0.06 -0.55 8.60 8.08 2jx3A8 GLU 90 HA -0.03 0.24 0.64 -0.75 4.29 4.38 2jx3A8 GLU 90 HB2 0.01 -0.08 -0.21 -0.04 2.09 1.78 2jx3A8 GLU 90 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2jx3A8 GLU 90 HG2 0.04 0.03 0.12 -0.04 2.34 2.49 2jx3A8 GLU 90 HG3 0.07 0.07 -0.16 -0.04 2.34 2.28 2jx3A8 ARG 91 H -0.06 -0.03 -0.00 -0.55 8.46 7.81 2jx3A8 ARG 91 HA -0.03 -0.06 0.33 -0.75 4.34 3.81 2jx3A8 ARG 91 HB2 -0.03 0.02 -0.74 -0.04 1.90 1.11 2jx3A8 ARG 91 HB3 -0.02 0.04 0.25 -0.04 1.80 2.03 2jx3A8 ARG 91 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 2jx3A8 ARG 91 HG3 -0.04 -0.04 -0.05 -0.04 1.67 1.51 2jx3A8 ARG 91 HD2 -0.03 0.05 -0.15 -0.04 3.22 3.05 2jx3A8 ARG 91 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.10 2jx3A8 SER 92 H -0.02 0.06 -0.07 -0.55 8.46 7.89 2jx3A8 SER 92 HA -0.00 0.07 0.38 -0.75 4.49 4.19 2jx3A8 SER 92 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 2jx3A8 SER 92 HB3 0.00 0.18 0.12 -0.04 3.93 4.19 2jx3A8 GLY 93 H -0.00 0.28 0.14 -0.55 8.43 8.30 2jx3A8 GLY 93 HA2 0.00 0.11 0.46 -0.51 4.01 4.08 2jx3A8 GLY 93 HA3 0.00 0.06 0.23 -0.51 4.01 3.79 2jx3A8 VAL 94 H 0.01 0.10 0.12 -0.55 8.24 7.92 2jx3A8 VAL 94 HA 0.00 0.24 0.68 -0.75 4.13 4.29 2jx3A8 VAL 94 HB 0.01 -0.07 0.12 -0.04 2.12 2.13 2jx3A8 VAL 94 HG13 0.00 -0.05 0.07 -0.04 0.97 0.96 2jx3A8 VAL 94 HG23 0.01 0.06 -0.02 -0.04 0.95 0.95 2jx3A8 ASN 95 H 0.00 0.20 0.15 -0.55 8.53 8.34 2jx3A8 ASN 95 HA -0.00 0.13 0.34 -0.75 4.76 4.48 2jx3A8 ASN 95 HB2 0.00 -0.08 0.21 -0.04 2.88 2.97 2jx3A8 ASN 95 HB3 0.00 0.08 0.05 -0.04 2.79 2.87 2jx3A8 ASN 95 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 2jx3A8 ASN 95 HD22 -0.00 0.05 0.04 -0.04 7.74 7.79 2jx3A8 SER 96 H 0.01 0.11 -0.08 -0.55 8.46 7.95 2jx3A8 SER 96 HA 0.01 0.08 0.40 -0.75 4.49 4.22 2jx3A8 SER 96 HB2 0.01 -0.03 0.04 -0.04 3.95 3.94 2jx3A8 SER 96 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 2jx3A8 GLU 97 H 0.01 -0.03 -0.32 -0.55 8.60 7.72 2jx3A8 GLU 97 HA 0.02 0.06 0.30 -0.75 4.29 3.91 2jx3A8 GLU 97 HB2 0.01 -0.14 0.17 -0.04 2.09 2.08 2jx3A8 GLU 97 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 2jx3A8 GLU 97 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 2jx3A8 GLU 97 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2jx3A8 LEU 98 H 0.00 0.69 -0.37 -0.55 8.37 8.14 2jx3A8 LEU 98 HA -0.00 0.00 0.35 -0.75 4.35 3.94 2jx3A8 LEU 98 HB2 -0.00 0.21 0.18 -0.04 1.64 1.99 2jx3A8 LEU 98 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 2jx3A8 LEU 98 HG -0.00 0.15 -0.35 -0.04 1.64 1.40 2jx3A8 LEU 98 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.74 2jx3A8 LEU 98 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2jx3A8 VAL 99 H 0.00 0.43 0.02 -0.55 8.24 8.14 2jx3A8 VAL 99 HA -0.00 0.05 0.35 -0.75 4.13 3.77 2jx3A8 VAL 99 HB 0.01 0.05 0.23 -0.04 2.12 2.37 2jx3A8 VAL 99 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.81 2jx3A8 VAL 99 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2jx3A8 LYS 100 H 0.01 0.63 -0.03 -0.55 8.42 8.48 2jx3A8 LYS 100 HA 0.02 -0.02 0.31 -0.75 4.32 3.87 2jx3A8 LYS 100 HB2 0.02 0.15 0.06 -0.04 1.87 2.07 2jx3A8 LYS 100 HB3 0.03 0.05 -0.08 -0.04 1.79 1.75 2jx3A8 LYS 100 HG2 0.05 -0.00 0.04 -0.04 1.46 1.51 2jx3A8 LYS 100 HG3 0.04 -0.03 0.01 -0.04 1.46 1.43 2jx3A8 LYS 100 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 2jx3A8 LYS 100 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.56 2jx3A8 LYS 100 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 2jx3A8 LYS 100 HE3 0.04 0.03 -0.10 -0.04 2.99 2.93 2jx3A8 ARG 101 H 0.02 0.34 -0.81 -0.55 8.46 7.46 2jx3A8 ARG 101 HA 0.05 0.00 0.40 -0.75 4.34 4.04 2jx3A8 ARG 101 HB2 0.02 0.29 0.26 -0.04 1.90 2.42 2jx3A8 ARG 101 HB3 0.00 0.07 0.16 -0.04 1.80 2.00 2jx3A8 ARG 101 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.55 2jx3A8 ARG 101 HG3 0.07 -0.04 -0.04 -0.04 1.67 1.62 2jx3A8 ARG 101 HD2 0.04 0.00 0.02 -0.04 3.22 3.24 2jx3A8 ARG 101 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2jx3A8 ILE 102 H 0.01 0.56 -0.01 -0.55 8.25 8.26 2jx3A8 ILE 102 HA 0.01 -0.09 0.46 -0.75 4.18 3.81 2jx3A8 ILE 102 HB -0.07 -0.06 0.08 -0.04 1.89 1.80 2jx3A8 ILE 102 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.40 2jx3A8 ILE 102 HG13 -0.02 0.10 0.06 -0.04 1.21 1.31 2jx3A8 ILE 102 HG23 -0.02 -0.00 0.07 -0.04 0.93 0.94 2jx3A8 ILE 102 HD13 -0.07 -0.05 -0.31 -0.04 0.88 0.42 2jx3A8 LEU 103 H 0.02 0.39 -0.43 -0.55 8.37 7.80 2jx3A8 LEU 103 HA 0.02 -0.00 0.35 -0.75 4.35 3.97 2jx3A8 LEU 103 HB2 0.06 0.26 0.09 -0.04 1.64 2.00 2jx3A8 LEU 103 HB3 0.02 -0.07 0.03 -0.04 1.64 1.59 2jx3A8 LEU 103 HG -0.02 0.19 -0.04 -0.04 1.64 1.72 2jx3A8 LEU 103 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2jx3A8 LEU 103 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.49 2jx3A8 ASN 104 H 0.08 0.34 -0.47 -0.55 8.53 7.93 2jx3A8 ASN 104 HA 0.14 0.10 0.64 -0.75 4.76 4.88 2jx3A8 ASN 104 HB2 0.05 0.10 0.16 -0.04 2.88 3.15 2jx3A8 ASN 104 HB3 -0.04 -0.03 0.08 -0.04 2.79 2.75 2jx3A8 ASN 104 HD21 0.09 0.43 0.06 -0.04 7.03 7.56 2jx3A8 ASN 104 HD22 0.09 -0.13 -0.07 -0.04 7.74 7.59 2jx3A8 PHE 105 H 0.10 0.13 -0.28 -0.55 8.34 7.74 2jx3A8 PHE 105 HA -0.12 0.27 0.69 -0.75 4.62 4.70 2jx3A8 PHE 105 HB2 -0.05 0.10 -0.06 -0.04 3.15 3.10 2jx3A8 PHE 105 HB3 -0.05 -0.14 0.08 -0.04 3.06 2.91 2jx3A8 PHE 105 HD2 0.06 -0.02 -0.20 -0.04 7.28 7.08 2jx3A8 PHE 105 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.32 2jx3A8 PHE 105 HZ 0.03 -0.07 -0.13 -0.04 7.32 7.11 2jx3A8 LEU 106 H 0.08 0.10 0.22 -0.55 8.37 8.23 2jx3A8 LEU 106 HA -0.71 -0.01 0.33 -0.75 4.35 3.20 2jx3A8 LEU 106 HB2 -0.14 0.13 0.21 -0.04 1.64 1.79 2jx3A8 LEU 106 HB3 -0.38 -0.02 -0.03 -0.04 1.64 1.17 2jx3A8 LEU 106 HG -0.17 -0.04 0.02 -0.04 1.64 1.41 2jx3A8 LEU 106 HD13 -0.55 -0.00 -0.02 -0.04 0.93 0.32 2jx3A8 LEU 106 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 2jx3A8 MET 107 H 0.05 0.32 -0.39 -0.55 8.47 7.90 2jx3A8 MET 107 HA -0.41 0.08 0.54 -0.75 4.52 3.97 2jx3A8 MET 107 HB2 0.29 0.16 0.05 -0.04 2.15 2.61 2jx3A8 MET 107 HB3 0.36 -0.03 -0.06 -0.04 2.03 2.26 2jx3A8 MET 107 HG2 0.29 0.04 -0.01 -0.04 2.63 2.90 2jx3A8 MET 107 HG3 0.00 -0.08 -0.06 -0.04 2.56 2.38 2jx3A8 MET 107 HE3 -0.79 -0.02 0.01 -0.04 2.10 1.26 2jx3A8 HIS 108 H 0.16 0.04 -0.90 -0.55 8.41 7.16 2jx3A8 HIS 108 HA 0.11 -0.11 -0.05 -0.75 4.63 3.83 2jx3A8 HIS 108 HB2 0.08 -0.12 -0.06 -0.04 3.26 3.12 2jx3A8 HIS 108 HB3 0.21 0.30 -0.03 -0.04 3.20 3.64 2jx3A8 HIS 108 HD2 0.10 -0.27 -0.46 -0.04 6.97 6.29 2jx3A8 HIS 108 HE1 0.04 -0.10 0.02 -0.04 7.75 7.67 2jx3A8 PRO 109 HA -0.90 0.14 0.52 -0.51 4.44 3.69 2jx3A8 PRO 109 HB2 -0.07 -0.11 0.12 -0.04 2.28 2.17 2jx3A8 PRO 109 HB3 0.31 0.10 0.04 -0.04 2.02 2.43 2jx3A8 PRO 109 HG2 0.12 -0.20 0.08 -0.04 2.03 1.99 2jx3A8 PRO 109 HG3 0.40 0.05 0.02 -0.04 2.03 2.46 2jx3A8 PRO 109 HD2 0.19 -0.02 -0.30 -0.04 3.68 3.51 2jx3A8 PRO 109 HD3 0.29 0.31 -0.18 -0.04 3.65 4.03 2jx3A8 LYS 110 H -0.04 0.05 0.00 -0.55 8.42 7.88 2jx3A8 LYS 110 HA -0.01 -0.08 0.18 -0.75 4.32 3.66 2jx3A8 LYS 110 HB2 -0.04 0.04 -0.86 -0.04 1.87 0.96 2jx3A8 LYS 110 HB3 -0.07 0.13 0.21 -0.04 1.79 2.01 2jx3A8 LYS 110 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2jx3A8 LYS 110 HG3 0.02 -0.11 -0.03 -0.04 1.46 1.31 2jx3A8 LYS 110 HD2 0.03 0.07 -0.05 -0.04 1.69 1.70 2jx3A8 LYS 110 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.60 2jx3A8 LYS 110 HE2 0.08 -0.04 -0.07 -0.04 2.99 2.92 2jx3A8 LYS 110 HE3 0.07 -0.07 -0.25 -0.04 2.99 2.70