============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 -5.478 -5.925 2.873 -99.200 -91.000 HIS 8 0.900 -11.805 -0.732 0.317 -99.200 -91.000 HIS 9 0.900 -6.729 -5.855 -4.770 -99.200 -91.000 HIS 10 0.900 -9.839 1.375 -2.118 -99.200 -91.000 HIS 11 0.900 -6.089 -3.202 -9.290 -99.200 -91.000 HIS 12 0.900 -4.006 6.265 -7.454 -99.200 -91.000 PHE 14 1.000 1.327 3.372 -3.326 -99.200 -91.000 TYR 16 0.840 5.137 -0.979 -8.755 -99.200 -91.000 HIS 37 0.900 0.417 3.289 9.211 -99.200 -91.000 PHE 39 1.000 7.832 2.908 0.941 -99.200 -91.000 TRP 42 1.040 2.668 -0.196 -2.915 -99.200 -91.000 TRP6 42 1.020 4.850 0.785 -2.879 -99.200 -91.000 PHE 44 1.000 4.915 -6.437 4.406 -99.200 -91.000 PHE 47 1.000 5.834 -4.361 -5.666 -99.200 -91.000 TYR 52 0.840 7.563 -9.971 -8.310 -99.200 -91.000 PHE 56 1.000 18.071 -4.856 -5.830 -99.200 -91.000 PHE 68 1.000 5.720 8.391 10.836 -99.200 -91.000 PHE 86 1.000 19.584 -12.057 1.391 -99.200 -91.000 PHE 87 1.000 15.045 -2.820 1.103 -99.200 -91.000 TYR 112 0.840 24.367 -4.578 -3.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka5A10 MET 1 HA -0.01 -0.13 0.20 -0.75 4.52 3.82 2ka5A10 MET 1 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.10 2ka5A10 MET 1 HB3 -0.01 0.11 -0.01 -0.04 2.03 2.08 2ka5A10 MET 1 HG2 -0.03 -0.02 0.02 -0.04 2.63 2.57 2ka5A10 MET 1 HG3 -0.03 -0.01 0.03 -0.04 2.56 2.51 2ka5A10 MET 1 HE3 -0.02 0.00 0.00 -0.04 2.10 2.05 2ka5A10 GLY 2 H 0.01 0.05 0.02 -0.55 8.43 7.96 2ka5A10 GLY 2 HA2 0.01 0.15 0.70 -0.51 4.01 4.36 2ka5A10 GLY 2 HA3 0.02 -0.05 0.27 -0.51 4.01 3.74 2ka5A10 SER 3 H 0.01 0.08 0.10 -0.55 8.46 8.10 2ka5A10 SER 3 HA 0.00 0.18 0.67 -0.75 4.49 4.59 2ka5A10 SER 3 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 2ka5A10 SER 3 HB3 0.00 0.02 0.05 -0.04 3.93 3.95 2ka5A10 ASP 4 H 0.01 0.13 0.04 -0.55 8.40 8.03 2ka5A10 ASP 4 HA 0.00 0.13 0.63 -0.75 4.63 4.63 2ka5A10 ASP 4 HB2 -0.00 -0.00 -0.06 -0.04 2.71 2.61 2ka5A10 ASP 4 HB3 -0.00 0.13 -0.34 -0.04 2.70 2.45 2ka5A10 LYS 5 H 0.01 0.35 0.14 -0.55 8.42 8.37 2ka5A10 LYS 5 HA 0.01 0.03 -0.12 -0.75 4.32 3.49 2ka5A10 LYS 5 HB2 0.05 0.10 0.27 -0.04 1.87 2.25 2ka5A10 LYS 5 HB3 0.09 -0.03 -0.09 -0.04 1.79 1.72 2ka5A10 LYS 5 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.37 2ka5A10 LYS 5 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 2ka5A10 LYS 5 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2ka5A10 LYS 5 HD3 0.03 -0.01 0.00 -0.04 1.68 1.65 2ka5A10 LYS 5 HE2 0.02 0.07 0.10 -0.04 2.99 3.14 2ka5A10 LYS 5 HE3 0.03 -0.00 0.09 -0.04 2.99 3.06 2ka5A10 ILE 6 H -0.01 0.20 -0.02 -0.55 8.25 7.87 2ka5A10 ILE 6 HA -0.12 0.18 0.86 -0.75 4.18 4.34 2ka5A10 ILE 6 HB -0.05 -0.04 0.14 -0.04 1.89 1.90 2ka5A10 ILE 6 HG12 -0.07 0.12 -0.05 -0.04 1.49 1.45 2ka5A10 ILE 6 HG13 -0.04 -0.13 -0.30 -0.04 1.21 0.71 2ka5A10 ILE 6 HG23 -0.09 0.02 -0.03 -0.04 0.93 0.78 2ka5A10 ILE 6 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.77 2ka5A10 HIS 7 H -0.19 0.20 -0.05 -0.55 8.41 7.83 2ka5A10 HIS 7 HA -0.01 0.09 0.70 -0.75 4.63 4.66 2ka5A10 HIS 7 HB2 0.05 -0.04 0.09 -0.04 3.26 3.32 2ka5A10 HIS 7 HB3 0.04 -0.02 0.04 -0.04 3.20 3.22 2ka5A10 HIS 7 HD2 0.05 -0.02 -0.06 -0.04 6.97 6.89 2ka5A10 HIS 7 HE1 0.11 0.01 -0.05 -0.04 7.75 7.78 2ka5A10 HIS 8 H 0.19 0.06 0.06 -0.55 8.41 8.18 2ka5A10 HIS 8 HA -0.05 0.05 0.23 -0.75 4.63 4.10 2ka5A10 HIS 8 HB2 -0.08 -0.04 0.09 -0.04 3.26 3.19 2ka5A10 HIS 8 HB3 -0.27 0.01 -0.17 -0.04 3.20 2.72 2ka5A10 HIS 8 HD2 -0.21 0.03 0.10 -0.04 6.97 6.84 2ka5A10 HIS 8 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 2ka5A10 HIS 9 H 0.29 0.18 0.18 -0.55 8.41 8.51 2ka5A10 HIS 9 HA 0.14 0.15 0.70 -0.75 4.63 4.87 2ka5A10 HIS 9 HB2 0.01 0.08 0.08 -0.04 3.26 3.39 2ka5A10 HIS 9 HB3 0.06 -0.03 0.12 -0.04 3.20 3.30 2ka5A10 HIS 9 HD2 -0.05 -0.05 -0.10 -0.04 6.97 6.73 2ka5A10 HIS 9 HE1 0.13 0.09 -0.00 -0.04 7.75 7.93 2ka5A10 HIS 10 H -0.08 0.25 -0.11 -0.55 8.41 7.93 2ka5A10 HIS 10 HA -0.03 0.09 0.61 -0.75 4.63 4.55 2ka5A10 HIS 10 HB2 -0.01 -0.00 -0.10 -0.04 3.26 3.11 2ka5A10 HIS 10 HB3 -0.02 0.03 -0.09 -0.04 3.20 3.07 2ka5A10 HIS 10 HD2 -0.17 0.12 0.20 -0.04 6.97 7.08 2ka5A10 HIS 10 HE1 -0.35 -0.02 -0.04 -0.04 7.75 7.30 2ka5A10 HIS 11 H 0.15 0.16 0.01 -0.55 8.41 8.18 2ka5A10 HIS 11 HA 0.01 0.06 0.51 -0.75 4.63 4.46 2ka5A10 HIS 11 HB2 0.04 0.00 0.17 -0.04 3.26 3.44 2ka5A10 HIS 11 HB3 0.03 0.00 0.04 -0.04 3.20 3.23 2ka5A10 HIS 11 HD2 0.06 -0.00 0.01 -0.04 6.97 6.99 2ka5A10 HIS 11 HE1 0.36 0.05 -0.03 -0.04 7.75 8.09 2ka5A10 HIS 12 H 0.12 0.28 0.09 -0.55 8.41 8.36 2ka5A10 HIS 12 HA -0.06 -0.00 0.20 -0.75 4.63 4.01 2ka5A10 HIS 12 HB2 -0.09 0.07 0.02 -0.04 3.26 3.22 2ka5A10 HIS 12 HB3 -0.11 -0.00 0.11 -0.04 3.20 3.15 2ka5A10 HIS 12 HD2 -0.37 -0.01 -0.05 -0.04 6.97 6.50 2ka5A10 HIS 12 HE1 -0.11 -0.03 -0.00 -0.04 7.75 7.56 2ka5A10 MET 13 H -0.32 0.08 0.03 -0.55 8.47 7.71 2ka5A10 MET 13 HA 0.05 0.03 0.33 -0.75 4.52 4.17 2ka5A10 MET 13 HB2 -0.16 0.10 0.09 -0.04 2.15 2.14 2ka5A10 MET 13 HB3 -0.15 -0.00 0.10 -0.04 2.03 1.94 2ka5A10 MET 13 HG2 -0.41 -0.06 0.03 -0.04 2.63 2.14 2ka5A10 MET 13 HG3 -0.36 0.01 -0.25 -0.04 2.56 1.93 2ka5A10 MET 13 HE3 -0.17 -0.01 -0.04 -0.04 2.10 1.85 2ka5A10 PHE 14 H 0.22 0.18 0.20 -0.55 8.34 8.39 2ka5A10 PHE 14 HA -0.31 0.15 0.70 -0.75 4.62 4.41 2ka5A10 PHE 14 HB2 -0.54 -0.02 -0.00 -0.04 3.15 2.55 2ka5A10 PHE 14 HB3 -1.10 -0.01 0.02 -0.04 3.06 1.93 2ka5A10 PHE 14 HD2 -0.71 -0.08 -0.06 -0.04 7.28 6.39 2ka5A10 PHE 14 HE2 -0.22 -0.01 -0.00 -0.04 7.38 7.11 2ka5A10 PHE 14 HZ -0.14 -0.03 -0.02 -0.04 7.32 7.09 2ka5A10 PRO 15 HA -0.01 0.15 0.57 -0.51 4.44 4.64 2ka5A10 PRO 15 HB2 0.07 0.28 0.13 -0.04 2.28 2.72 2ka5A10 PRO 15 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2ka5A10 PRO 15 HG2 0.16 -0.04 0.03 -0.04 2.03 2.13 2ka5A10 PRO 15 HG3 0.06 -0.15 0.11 -0.04 2.03 2.00 2ka5A10 PRO 15 HD2 0.04 0.07 0.13 -0.04 3.68 3.87 2ka5A10 PRO 15 HD3 -0.08 0.15 0.16 -0.04 3.65 3.84 2ka5A10 TYR 16 H -0.09 0.40 0.32 -0.55 8.29 8.37 2ka5A10 TYR 16 HA 0.10 0.07 0.80 -0.75 4.56 4.78 2ka5A10 TYR 16 HB2 0.07 0.11 0.07 -0.04 3.06 3.27 2ka5A10 TYR 16 HB3 0.35 -0.07 -0.29 -0.04 2.98 2.93 2ka5A10 TYR 16 HD2 0.34 -0.03 -0.41 -0.04 7.15 7.01 2ka5A10 TYR 16 HE2 0.34 -0.04 -0.08 -0.04 6.85 7.03 2ka5A10 LYS 17 H 0.21 0.72 0.40 -0.55 8.42 9.20 2ka5A10 LYS 17 HA 0.07 0.19 0.66 -0.75 4.32 4.48 2ka5A10 LYS 17 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 2ka5A10 LYS 17 HB3 0.04 0.03 -0.00 -0.04 1.79 1.81 2ka5A10 LYS 17 HG2 0.07 -0.02 -0.02 -0.04 1.46 1.45 2ka5A10 LYS 17 HG3 0.06 -0.03 -0.28 -0.04 1.46 1.17 2ka5A10 LYS 17 HD2 0.06 -0.06 -0.12 -0.04 1.69 1.53 2ka5A10 LYS 17 HD3 0.04 0.06 -0.08 -0.04 1.68 1.66 2ka5A10 LYS 17 HE2 0.04 0.04 -0.05 -0.04 2.99 2.98 2ka5A10 LYS 17 HE3 0.05 -0.05 -0.07 -0.04 2.99 2.89 2ka5A10 ILE 18 H 0.08 0.27 0.13 -0.55 8.25 8.18 2ka5A10 ILE 18 HA -0.05 0.06 0.85 -0.75 4.18 4.29 2ka5A10 ILE 18 HB 0.10 -0.04 0.09 -0.04 1.89 2.01 2ka5A10 ILE 18 HG12 -0.11 0.02 -0.06 -0.04 1.49 1.30 2ka5A10 ILE 18 HG13 0.36 -0.10 -0.47 -0.04 1.21 0.96 2ka5A10 ILE 18 HG23 0.01 0.03 -0.18 -0.04 0.93 0.76 2ka5A10 ILE 18 HD13 0.22 0.02 -0.07 -0.04 0.88 1.02 2ka5A10 VAL 19 H -0.01 0.56 0.17 -0.55 8.24 8.41 2ka5A10 VAL 19 HA 0.05 0.23 0.72 -0.75 4.13 4.37 2ka5A10 VAL 19 HB 0.05 -0.10 0.20 -0.04 2.12 2.22 2ka5A10 VAL 19 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 2ka5A10 VAL 19 HG23 0.06 0.00 -0.02 -0.04 0.95 0.96 2ka5A10 ASP 20 H 0.05 0.13 0.12 -0.55 8.40 8.14 2ka5A10 ASP 20 HA 0.06 0.09 0.13 -0.75 4.63 4.15 2ka5A10 ASP 20 HB2 0.04 -0.07 0.12 -0.04 2.71 2.76 2ka5A10 ASP 20 HB3 0.03 0.10 0.00 -0.04 2.70 2.79 2ka5A10 ASP 21 H 0.05 -0.06 0.03 -0.55 8.40 7.87 2ka5A10 ASP 21 HA 0.22 0.18 0.05 -0.75 4.63 4.33 2ka5A10 ASP 21 HB2 0.05 0.07 0.28 -0.04 2.71 3.07 2ka5A10 ASP 21 HB3 0.04 0.03 0.07 -0.04 2.70 2.81 2ka5A10 VAL 22 H 0.03 0.17 -0.29 -0.55 8.24 7.59 2ka5A10 VAL 22 HA -0.14 0.31 0.81 -0.75 4.13 4.36 2ka5A10 VAL 22 HB -0.05 -0.13 -0.07 -0.04 2.12 1.83 2ka5A10 VAL 22 HG13 -0.86 0.01 -0.38 -0.04 0.97 -0.30 2ka5A10 VAL 22 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.69 2ka5A10 VAL 23 H -0.29 0.63 0.25 -0.55 8.24 8.28 2ka5A10 VAL 23 HA -0.30 0.09 0.73 -0.75 4.13 3.90 2ka5A10 VAL 23 HB -0.61 -0.06 0.23 -0.04 2.12 1.64 2ka5A10 VAL 23 HG13 -1.40 -0.00 -0.10 -0.04 0.97 -0.57 2ka5A10 VAL 23 HG23 -0.69 0.04 0.05 -0.04 0.95 0.30 2ka5A10 ILE 24 H -0.08 0.78 0.25 -0.55 8.25 8.64 2ka5A10 ILE 24 HA 0.07 0.11 0.90 -0.75 4.18 4.51 2ka5A10 ILE 24 HB 0.09 -0.07 0.10 -0.04 1.89 1.97 2ka5A10 ILE 24 HG12 0.06 0.02 -0.22 -0.04 1.49 1.30 2ka5A10 ILE 24 HG13 0.11 -0.04 -0.13 -0.04 1.21 1.10 2ka5A10 ILE 24 HG23 0.14 -0.00 -0.16 -0.04 0.93 0.86 2ka5A10 ILE 24 HD13 0.22 0.02 -0.42 -0.04 0.88 0.65 2ka5A10 LEU 25 H 0.03 0.70 0.28 -0.55 8.37 8.83 2ka5A10 LEU 25 HA 0.18 0.11 0.83 -0.75 4.35 4.71 2ka5A10 LEU 25 HB2 0.05 0.03 0.25 -0.04 1.64 1.93 2ka5A10 LEU 25 HB3 0.12 -0.02 0.08 -0.04 1.64 1.77 2ka5A10 LEU 25 HG -0.37 -0.04 -0.02 -0.04 1.64 1.16 2ka5A10 LEU 25 HD13 -0.51 -0.00 -0.06 -0.04 0.93 0.32 2ka5A10 LEU 25 HD23 -0.76 0.01 -0.09 -0.04 0.89 0.01 2ka5A10 MET 26 H 0.24 0.69 0.28 -0.55 8.47 9.13 2ka5A10 MET 26 HA 0.14 0.09 0.89 -0.75 4.52 4.89 2ka5A10 MET 26 HB2 0.11 0.01 -0.03 -0.04 2.15 2.21 2ka5A10 MET 26 HB3 0.09 0.01 0.03 -0.04 2.03 2.12 2ka5A10 MET 26 HG2 0.11 -0.03 -0.29 -0.04 2.63 2.39 2ka5A10 MET 26 HG3 0.13 0.09 -0.42 -0.04 2.56 2.32 2ka5A10 MET 26 HE3 0.05 0.00 -0.17 -0.04 2.10 1.95 2ka5A10 PRO 27 HA 0.20 -0.01 0.29 -0.51 4.44 4.41 2ka5A10 PRO 27 HB2 0.14 -0.00 -0.05 -0.04 2.28 2.33 2ka5A10 PRO 27 HB3 0.29 -0.01 0.04 -0.04 2.02 2.31 2ka5A10 PRO 27 HG2 0.13 0.04 0.07 -0.04 2.03 2.22 2ka5A10 PRO 27 HG3 0.19 -0.01 -0.03 -0.04 2.03 2.14 2ka5A10 PRO 27 HD2 0.16 0.24 0.23 -0.04 3.68 4.27 2ka5A10 PRO 27 HD3 0.26 0.08 -0.13 -0.04 3.65 3.82 2ka5A10 ASN 28 H 0.09 -0.08 0.13 -0.55 8.53 8.12 2ka5A10 ASN 28 HA 0.05 0.25 0.72 -0.75 4.76 5.02 2ka5A10 ASN 28 HB2 0.02 0.04 0.06 -0.04 2.88 2.95 2ka5A10 ASN 28 HB3 0.03 0.15 0.00 -0.04 2.79 2.94 2ka5A10 ASN 28 HD21 -0.00 -0.20 0.08 -0.04 7.03 6.87 2ka5A10 ASN 28 HD22 -0.01 0.10 0.03 -0.04 7.74 7.81 2ka5A10 LYS 29 H 0.01 0.19 0.11 -0.55 8.42 8.18 2ka5A10 LYS 29 HA 0.01 0.20 0.79 -0.75 4.32 4.56 2ka5A10 LYS 29 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 2ka5A10 LYS 29 HB3 -0.01 0.04 0.20 -0.04 1.79 1.97 2ka5A10 LYS 29 HG2 -0.01 0.02 0.01 -0.04 1.46 1.45 2ka5A10 LYS 29 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 2ka5A10 LYS 29 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 2ka5A10 LYS 29 HD3 0.01 0.07 -0.47 -0.04 1.68 1.25 2ka5A10 LYS 29 HE2 0.01 0.07 -0.06 -0.04 2.99 2.96 2ka5A10 LYS 29 HE3 -0.00 -0.08 -0.07 -0.04 2.99 2.80 2ka5A10 GLU 30 H 0.04 -0.01 -0.08 -0.55 8.60 8.00 2ka5A10 GLU 30 HA -0.00 0.27 0.78 -0.75 4.29 4.59 2ka5A10 GLU 30 HB2 0.08 0.05 0.09 -0.04 2.09 2.27 2ka5A10 GLU 30 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 2ka5A10 GLU 30 HG2 0.09 -0.13 0.10 -0.04 2.34 2.36 2ka5A10 GLU 30 HG3 0.14 -0.07 0.02 -0.04 2.34 2.39 2ka5A10 LEU 31 H 0.04 0.05 -0.07 -0.55 8.37 7.84 2ka5A10 LEU 31 HA -0.03 0.02 0.46 -0.75 4.35 4.04 2ka5A10 LEU 31 HB2 0.01 0.09 0.17 -0.04 1.64 1.87 2ka5A10 LEU 31 HB3 -0.04 -0.04 0.15 -0.04 1.64 1.68 2ka5A10 LEU 31 HG -0.20 -0.04 0.02 -0.04 1.64 1.38 2ka5A10 LEU 31 HD13 0.10 0.01 -0.08 -0.04 0.93 0.91 2ka5A10 LEU 31 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 2ka5A10 ASN 32 H -0.03 0.24 0.21 -0.55 8.53 8.41 2ka5A10 ASN 32 HA -0.05 0.24 0.71 -0.75 4.76 4.90 2ka5A10 ASN 32 HB2 -0.03 0.01 0.04 -0.04 2.88 2.86 2ka5A10 ASN 32 HB3 -0.05 0.03 0.15 -0.04 2.79 2.88 2ka5A10 ASN 32 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 2ka5A10 ASN 32 HD22 -0.02 0.42 -0.14 -0.04 7.74 7.97 2ka5A10 ILE 33 H -0.12 0.11 -0.06 -0.55 8.25 7.63 2ka5A10 ILE 33 HA -0.36 -0.06 0.39 -0.75 4.18 3.40 2ka5A10 ILE 33 HB -0.29 0.22 0.09 -0.04 1.89 1.87 2ka5A10 ILE 33 HG12 -0.47 -0.14 0.05 -0.04 1.49 0.90 2ka5A10 ILE 33 HG13 -0.20 -0.00 -0.11 -0.04 1.21 0.85 2ka5A10 ILE 33 HG23 -1.03 0.02 -0.10 -0.04 0.93 -0.22 2ka5A10 ILE 33 HD13 -0.26 0.04 -0.03 -0.04 0.88 0.59 2ka5A10 GLU 34 H -0.15 0.71 -0.07 -0.55 8.60 8.55 2ka5A10 GLU 34 HA -0.14 0.11 0.40 -0.75 4.29 3.91 2ka5A10 GLU 34 HB2 -0.06 0.04 0.10 -0.04 2.09 2.13 2ka5A10 GLU 34 HB3 -0.06 0.05 0.10 -0.04 1.99 2.04 2ka5A10 GLU 34 HG2 -0.08 -0.02 0.06 -0.04 2.34 2.25 2ka5A10 GLU 34 HG3 -0.09 0.11 0.16 -0.04 2.34 2.47 2ka5A10 ASN 35 H -0.05 0.05 -0.36 -0.55 8.53 7.62 2ka5A10 ASN 35 HA 0.06 0.16 0.32 -0.75 4.76 4.55 2ka5A10 ASN 35 HB2 0.24 0.08 0.06 -0.04 2.88 3.22 2ka5A10 ASN 35 HB3 0.08 0.08 0.10 -0.04 2.79 3.01 2ka5A10 ASN 35 HD21 0.38 0.07 -0.11 -0.04 7.03 7.33 2ka5A10 ASN 35 HD22 0.32 -0.08 -0.20 -0.04 7.74 7.75 2ka5A10 ALA 36 H -0.06 0.44 -0.84 -0.55 8.40 7.39 2ka5A10 ALA 36 HA -0.02 0.04 0.28 -0.75 4.34 3.89 2ka5A10 ALA 36 HB3 0.19 -0.03 0.08 -0.04 1.41 1.61 2ka5A10 HIS 37 H 0.12 0.28 0.07 -0.55 8.41 8.34 2ka5A10 HIS 37 HA 0.07 0.09 0.56 -0.75 4.63 4.60 2ka5A10 HIS 37 HB2 0.04 0.06 0.13 -0.04 3.26 3.45 2ka5A10 HIS 37 HB3 0.13 -0.01 0.11 -0.04 3.20 3.39 2ka5A10 HIS 37 HD2 0.20 -0.02 0.04 -0.04 6.97 7.14 2ka5A10 HIS 37 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 2ka5A10 LEU 38 H -0.20 0.10 -0.63 -0.55 8.37 7.09 2ka5A10 LEU 38 HA 0.00 0.10 0.54 -0.75 4.35 4.23 2ka5A10 LEU 38 HB2 -0.01 -0.00 -0.02 -0.04 1.64 1.56 2ka5A10 LEU 38 HB3 0.04 -0.00 0.06 -0.04 1.64 1.70 2ka5A10 LEU 38 HG -0.54 0.03 0.03 -0.04 1.64 1.12 2ka5A10 LEU 38 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2ka5A10 LEU 38 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 2ka5A10 PHE 39 H 0.20 0.38 -0.42 -0.55 8.34 7.94 2ka5A10 PHE 39 HA 0.23 0.04 0.28 -0.75 4.62 4.42 2ka5A10 PHE 39 HB2 0.09 0.06 0.28 -0.04 3.15 3.54 2ka5A10 PHE 39 HB3 0.02 -0.06 0.20 -0.04 3.06 3.18 2ka5A10 PHE 39 HD2 0.12 0.06 -0.09 -0.04 7.28 7.33 2ka5A10 PHE 39 HE2 0.15 -0.02 -0.08 -0.04 7.38 7.39 2ka5A10 PHE 39 HZ 0.21 -0.01 -0.06 -0.04 7.32 7.42 2ka5A10 LYS 40 H 0.05 0.23 -0.01 -0.55 8.42 8.14 2ka5A10 LYS 40 HA -0.43 0.02 0.45 -0.75 4.32 3.60 2ka5A10 LYS 40 HB2 -0.57 0.02 0.05 -0.04 1.87 1.33 2ka5A10 LYS 40 HB3 -0.19 0.01 0.09 -0.04 1.79 1.66 2ka5A10 LYS 40 HG2 -1.67 0.02 -0.35 -0.04 1.46 -0.59 2ka5A10 LYS 40 HG3 -0.53 0.04 -0.10 -0.04 1.46 0.83 2ka5A10 LYS 40 HD2 -0.11 -0.05 0.04 -0.04 1.69 1.52 2ka5A10 LYS 40 HD3 -0.22 -0.06 -0.03 -0.04 1.68 1.33 2ka5A10 LYS 40 HE2 -0.23 -0.02 -0.08 -0.04 2.99 2.62 2ka5A10 LYS 40 HE3 -0.12 -0.00 -0.04 -0.04 2.99 2.79 2ka5A10 LYS 41 H -0.18 0.10 -0.74 -0.55 8.42 7.05 2ka5A10 LYS 41 HA -0.30 0.06 0.30 -0.75 4.32 3.63 2ka5A10 LYS 41 HB2 -0.05 -0.00 0.12 -0.04 1.87 1.90 2ka5A10 LYS 41 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.75 2ka5A10 LYS 41 HG2 -0.11 0.01 0.01 -0.04 1.46 1.33 2ka5A10 LYS 41 HG3 -0.08 0.02 0.01 -0.04 1.46 1.36 2ka5A10 LYS 41 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2ka5A10 LYS 41 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.55 2ka5A10 LYS 41 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.84 2ka5A10 LYS 41 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2ka5A10 TRP 42 H 0.03 0.63 -0.06 -0.55 7.97 8.02 2ka5A10 TRP 42 HA -0.17 0.04 0.46 -0.75 4.62 4.20 2ka5A10 TRP 42 HB2 -0.52 -0.01 0.10 -0.04 3.23 2.76 2ka5A10 TRP 42 HB3 -0.53 0.19 0.22 -0.04 3.23 3.08 2ka5A10 TRP 42 HD1 -0.26 0.03 -0.09 -0.04 7.22 6.85 2ka5A10 TRP 42 HE1 -0.12 -0.00 -0.12 -0.04 10.20 9.92 2ka5A10 TRP 42 HE3 -0.76 0.08 0.10 -0.04 7.59 6.97 2ka5A10 TRP 42 HZ2 0.03 0.01 -0.17 -0.04 7.44 7.27 2ka5A10 TRP 42 HZ3 -1.50 -0.07 -0.05 -0.04 7.13 5.47 2ka5A10 TRP 42 HH2 -0.17 -0.03 -0.09 -0.04 7.19 6.87 2ka5A10 VAL 43 H -0.85 0.63 -0.01 -0.55 8.24 7.46 2ka5A10 VAL 43 HA -1.30 0.00 0.04 -0.75 4.13 2.11 2ka5A10 VAL 43 HB -0.47 -0.06 0.01 -0.04 2.12 1.56 2ka5A10 VAL 43 HG13 -1.59 0.02 -0.05 -0.04 0.97 -0.70 2ka5A10 VAL 43 HG23 -0.20 0.02 -0.03 -0.04 0.95 0.70 2ka5A10 PHE 44 H -0.11 0.79 -0.10 -0.55 8.34 8.37 2ka5A10 PHE 44 HA -0.12 -0.08 0.55 -0.75 4.62 4.21 2ka5A10 PHE 44 HB2 -0.11 0.29 0.22 -0.04 3.15 3.50 2ka5A10 PHE 44 HB3 -0.05 -0.01 0.01 -0.04 3.06 2.97 2ka5A10 PHE 44 HD2 -0.10 -0.07 0.00 -0.04 7.28 7.08 2ka5A10 PHE 44 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.25 2ka5A10 PHE 44 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 2ka5A10 ASP 45 H -0.03 0.50 -0.31 -0.55 8.40 8.01 2ka5A10 ASP 45 HA 0.08 0.02 0.40 -0.75 4.63 4.38 2ka5A10 ASP 45 HB2 0.13 0.09 0.13 -0.04 2.71 3.02 2ka5A10 ASP 45 HB3 0.07 0.05 0.11 -0.04 2.70 2.89 2ka5A10 GLU 46 H -0.36 0.30 -0.25 -0.55 8.60 7.74 2ka5A10 GLU 46 HA -0.26 0.18 0.78 -0.75 4.29 4.23 2ka5A10 GLU 46 HB2 -1.48 -0.05 -0.06 -0.04 2.09 0.46 2ka5A10 GLU 46 HB3 -0.56 -0.03 0.08 -0.04 1.99 1.44 2ka5A10 GLU 46 HG2 -0.04 0.09 -0.42 -0.04 2.34 1.93 2ka5A10 GLU 46 HG3 -0.21 0.14 -0.17 -0.04 2.34 2.06 2ka5A10 PHE 47 H -0.26 0.40 0.09 -0.55 8.34 8.02 2ka5A10 PHE 47 HA 0.11 0.18 0.87 -0.75 4.62 5.03 2ka5A10 PHE 47 HB2 -0.28 0.04 0.10 -0.04 3.15 2.96 2ka5A10 PHE 47 HB3 -0.18 -0.01 -0.00 -0.04 3.06 2.83 2ka5A10 PHE 47 HD2 -0.67 0.01 0.01 -0.04 7.28 6.59 2ka5A10 PHE 47 HE2 -0.86 -0.03 -0.12 -0.04 7.38 6.32 2ka5A10 PHE 47 HZ -2.47 -0.04 -0.14 -0.04 7.32 4.63 2ka5A10 LEU 48 H 0.05 0.24 0.29 -0.55 8.37 8.41 2ka5A10 LEU 48 HA 0.01 0.28 0.44 -0.75 4.35 4.32 2ka5A10 LEU 48 HB2 -0.15 -0.02 0.30 -0.04 1.64 1.73 2ka5A10 LEU 48 HB3 -0.20 0.08 0.07 -0.04 1.64 1.55 2ka5A10 LEU 48 HG 0.01 -0.09 -0.00 -0.04 1.64 1.52 2ka5A10 LEU 48 HD13 -0.50 0.00 -0.00 -0.04 0.93 0.39 2ka5A10 LEU 48 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 2ka5A10 ASN 49 H -0.02 0.70 0.22 -0.55 8.53 8.88 2ka5A10 ASN 49 HA -0.03 0.08 0.46 -0.75 4.76 4.51 2ka5A10 ASN 49 HB2 0.02 0.02 0.01 -0.04 2.88 2.90 2ka5A10 ASN 49 HB3 0.01 -0.01 -0.00 -0.04 2.79 2.75 2ka5A10 ASN 49 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 2ka5A10 ASN 49 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.70 2ka5A10 LYS 50 H 0.01 -0.07 -0.80 -0.55 8.42 7.01 2ka5A10 LYS 50 HA 0.01 0.04 0.30 -0.75 4.32 3.91 2ka5A10 LYS 50 HB2 0.04 -0.18 -0.59 -0.04 1.87 1.10 2ka5A10 LYS 50 HB3 0.23 0.03 -0.13 -0.04 1.79 1.88 2ka5A10 LYS 50 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.37 2ka5A10 LYS 50 HG3 -0.02 -0.01 -0.18 -0.04 1.46 1.21 2ka5A10 LYS 50 HD2 0.22 0.09 -0.01 -0.04 1.69 1.95 2ka5A10 LYS 50 HD3 0.17 -0.02 -0.09 -0.04 1.68 1.71 2ka5A10 LYS 50 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 2ka5A10 LYS 50 HE3 0.12 -0.06 -0.02 -0.04 2.99 2.99 2ka5A10 GLY 51 H 0.01 0.40 -0.07 -0.55 8.43 8.22 2ka5A10 GLY 51 HA2 -0.11 0.07 0.23 -0.51 4.01 3.69 2ka5A10 GLY 51 HA3 -0.20 0.09 0.72 -0.51 4.01 4.12 2ka5A10 TYR 52 H 0.05 0.40 0.26 -0.55 8.29 8.45 2ka5A10 TYR 52 HA -0.02 0.15 0.85 -0.75 4.56 4.79 2ka5A10 TYR 52 HB2 0.04 -0.10 0.01 -0.04 3.06 2.97 2ka5A10 TYR 52 HB3 -0.05 -0.01 0.06 -0.04 2.98 2.94 2ka5A10 TYR 52 HD2 0.04 0.10 -0.02 -0.04 7.15 7.22 2ka5A10 TYR 52 HE2 0.05 0.01 -0.13 -0.04 6.85 6.74 2ka5A10 ASN 53 H 0.05 0.26 0.16 -0.55 8.53 8.45 2ka5A10 ASN 53 HA 0.00 0.13 0.76 -0.75 4.76 4.90 2ka5A10 ASN 53 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 2ka5A10 ASN 53 HB3 0.04 0.04 0.31 -0.04 2.79 3.13 2ka5A10 ASN 53 HD21 0.01 0.38 -0.66 -0.04 7.03 6.72 2ka5A10 ASN 53 HD22 -0.02 -0.01 -0.24 -0.04 7.74 7.42 2ka5A10 LYS 54 H 0.01 0.24 0.07 -0.55 8.42 8.19 2ka5A10 LYS 54 HA -0.04 0.40 0.48 -0.75 4.32 4.41 2ka5A10 LYS 54 HB2 -0.09 0.06 0.03 -0.04 1.87 1.83 2ka5A10 LYS 54 HB3 -0.33 -0.08 -0.04 -0.04 1.79 1.30 2ka5A10 LYS 54 HG2 -0.04 -0.06 -0.06 -0.04 1.46 1.25 2ka5A10 LYS 54 HG3 0.07 0.13 0.33 -0.04 1.46 1.95 2ka5A10 LYS 54 HD2 -0.02 -0.04 -0.10 -0.04 1.69 1.49 2ka5A10 LYS 54 HD3 0.01 0.01 -0.07 -0.04 1.68 1.58 2ka5A10 LYS 54 HE2 0.04 0.19 -0.18 -0.04 2.99 3.00 2ka5A10 LYS 54 HE3 0.01 -0.11 -0.33 -0.04 2.99 2.53 2ka5A10 ILE 55 H -0.19 0.45 0.28 -0.55 8.25 8.24 2ka5A10 ILE 55 HA -0.34 0.13 0.76 -0.75 4.18 3.97 2ka5A10 ILE 55 HB -0.20 0.06 0.00 -0.04 1.89 1.72 2ka5A10 ILE 55 HG12 -0.56 -0.04 -0.03 -0.04 1.49 0.82 2ka5A10 ILE 55 HG13 -0.32 0.14 -0.27 -0.04 1.21 0.72 2ka5A10 ILE 55 HG23 -0.44 -0.02 -0.15 -0.04 0.93 0.27 2ka5A10 ILE 55 HD13 -0.24 0.00 -0.15 -0.04 0.88 0.45 2ka5A10 PHE 56 H -0.06 0.41 0.31 -0.55 8.34 8.45 2ka5A10 PHE 56 HA 0.31 0.34 0.81 -0.75 4.62 5.33 2ka5A10 PHE 56 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 2ka5A10 PHE 56 HB3 0.09 -0.06 -0.13 -0.04 3.06 2.91 2ka5A10 PHE 56 HD2 0.07 0.00 -0.02 -0.04 7.28 7.29 2ka5A10 PHE 56 HE2 -0.02 -0.02 -0.16 -0.04 7.38 7.15 2ka5A10 PHE 56 HZ -0.11 0.14 -0.58 -0.04 7.32 6.73 2ka5A10 LEU 57 H 0.43 0.46 0.33 -0.55 8.37 9.05 2ka5A10 LEU 57 HA 0.24 0.33 0.99 -0.75 4.35 5.16 2ka5A10 LEU 57 HB2 0.53 0.04 -0.05 -0.04 1.64 2.11 2ka5A10 LEU 57 HB3 0.34 -0.06 0.16 -0.04 1.64 2.04 2ka5A10 LEU 57 HG 0.21 -0.01 -0.20 -0.04 1.64 1.60 2ka5A10 LEU 57 HD13 0.31 0.03 -0.02 -0.04 0.93 1.20 2ka5A10 LEU 57 HD23 0.29 -0.01 -0.08 -0.04 0.89 1.04 2ka5A10 VAL 58 H 0.16 0.63 0.23 -0.55 8.24 8.72 2ka5A10 VAL 58 HA 0.09 0.12 0.83 -0.75 4.13 4.41 2ka5A10 VAL 58 HB 0.10 0.07 0.20 -0.04 2.12 2.45 2ka5A10 VAL 58 HG13 0.06 -0.03 -0.04 -0.04 0.97 0.92 2ka5A10 VAL 58 HG23 0.09 -0.00 -0.12 -0.04 0.95 0.88 2ka5A10 LEU 59 H 0.07 0.71 0.30 -0.55 8.37 8.90 2ka5A10 LEU 59 HA 0.08 0.01 0.48 -0.75 4.35 4.16 2ka5A10 LEU 59 HB2 0.05 0.21 -0.18 -0.04 1.64 1.68 2ka5A10 LEU 59 HB3 0.04 -0.07 0.08 -0.04 1.64 1.66 2ka5A10 LEU 59 HG 0.05 -0.07 -0.05 -0.04 1.64 1.52 2ka5A10 LEU 59 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.85 2ka5A10 LEU 59 HD23 0.10 -0.03 -0.13 -0.04 0.89 0.78 2ka5A10 SER 60 H 0.05 0.08 -0.06 -0.55 8.46 7.98 2ka5A10 SER 60 HA 0.03 0.06 0.49 -0.75 4.49 4.31 2ka5A10 SER 60 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 2ka5A10 SER 60 HB3 0.04 -0.10 0.07 -0.04 3.93 3.90 2ka5A10 ASP 61 H 0.05 0.09 -0.41 -0.55 8.40 7.59 2ka5A10 ASP 61 HA 0.03 0.07 0.36 -0.75 4.63 4.34 2ka5A10 ASP 61 HB2 0.06 -0.12 0.02 -0.04 2.71 2.62 2ka5A10 ASP 61 HB3 0.06 0.30 0.04 -0.04 2.70 3.06 2ka5A10 VAL 62 H 0.06 0.00 -0.04 -0.55 8.24 7.71 2ka5A10 VAL 62 HA 0.04 0.11 0.57 -0.75 4.13 4.09 2ka5A10 VAL 62 HB 0.07 0.11 -0.02 -0.04 2.12 2.25 2ka5A10 VAL 62 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.88 2ka5A10 VAL 62 HG23 0.04 -0.04 0.08 -0.04 0.95 0.98 2ka5A10 GLU 63 H 0.03 -0.04 0.21 -0.55 8.60 8.25 2ka5A10 GLU 63 HA 0.02 0.20 0.68 -0.75 4.29 4.44 2ka5A10 GLU 63 HB2 0.02 0.12 0.02 -0.04 2.09 2.20 2ka5A10 GLU 63 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 2ka5A10 GLU 63 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 2ka5A10 GLU 63 HG3 0.01 -0.05 -0.15 -0.04 2.34 2.11 2ka5A10 SER 64 H 0.02 0.12 0.24 -0.55 8.46 8.30 2ka5A10 SER 64 HA 0.02 0.13 0.62 -0.75 4.49 4.51 2ka5A10 SER 64 HB2 0.01 0.07 -0.38 -0.04 3.95 3.61 2ka5A10 SER 64 HB3 0.01 -0.01 -0.10 -0.04 3.93 3.79 2ka5A10 ILE 65 H 0.02 0.36 0.22 -0.55 8.25 8.30 2ka5A10 ILE 65 HA 0.01 0.11 0.72 -0.75 4.18 4.27 2ka5A10 ILE 65 HB 0.01 0.08 -0.12 -0.04 1.89 1.82 2ka5A10 ILE 65 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.41 2ka5A10 ILE 65 HG13 -0.03 -0.07 0.11 -0.04 1.21 1.18 2ka5A10 ILE 65 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 2ka5A10 ILE 65 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.64 2ka5A10 ASP 66 H 0.02 0.02 0.19 -0.55 8.40 8.08 2ka5A10 ASP 66 HA 0.03 0.32 0.65 -0.75 4.63 4.87 2ka5A10 ASP 66 HB2 0.08 -0.11 -0.01 -0.04 2.71 2.62 2ka5A10 ASP 66 HB3 0.04 0.09 0.10 -0.04 2.70 2.89 2ka5A10 SER 67 H 0.05 0.25 0.12 -0.55 8.46 8.33 2ka5A10 SER 67 HA 0.02 0.11 0.37 -0.75 4.49 4.24 2ka5A10 SER 67 HB2 0.01 0.09 0.19 -0.04 3.95 4.21 2ka5A10 SER 67 HB3 0.02 0.06 0.13 -0.04 3.93 4.10 2ka5A10 PHE 68 H 0.14 0.08 -1.04 -0.55 8.34 6.96 2ka5A10 PHE 68 HA 0.00 0.30 0.76 -0.75 4.62 4.92 2ka5A10 PHE 68 HB2 -0.00 0.05 -0.02 -0.04 3.15 3.14 2ka5A10 PHE 68 HB3 -0.01 -0.18 0.14 -0.04 3.06 2.96 2ka5A10 PHE 68 HD2 0.00 -0.03 -0.10 -0.04 7.28 7.11 2ka5A10 PHE 68 HE2 0.06 -0.02 0.01 -0.04 7.38 7.39 2ka5A10 PHE 68 HZ 0.09 0.05 0.00 -0.04 7.32 7.42 2ka5A10 SER 69 H 0.18 0.06 0.13 -0.55 8.46 8.29 2ka5A10 SER 69 HA 0.10 0.09 0.25 -0.75 4.49 4.18 2ka5A10 SER 69 HB2 -0.03 -0.05 0.17 -0.04 3.95 4.00 2ka5A10 SER 69 HB3 -0.18 0.09 0.07 -0.04 3.93 3.86 2ka5A10 LEU 70 H 0.03 0.46 -0.10 -0.55 8.37 8.21 2ka5A10 LEU 70 HA 0.03 0.02 0.26 -0.75 4.35 3.90 2ka5A10 LEU 70 HB2 0.02 0.00 -0.03 -0.04 1.64 1.59 2ka5A10 LEU 70 HB3 0.02 0.11 -0.15 -0.04 1.64 1.57 2ka5A10 LEU 70 HG 0.02 -0.12 -0.21 -0.04 1.64 1.29 2ka5A10 LEU 70 HD13 0.02 0.02 -0.35 -0.04 0.93 0.58 2ka5A10 LEU 70 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 2ka5A10 GLY 71 H -0.01 0.22 -0.33 -0.55 8.43 7.76 2ka5A10 GLY 71 HA2 0.00 0.11 0.30 -0.51 4.01 3.91 2ka5A10 GLY 71 HA3 -0.04 0.12 0.25 -0.51 4.01 3.84 2ka5A10 VAL 72 H 0.01 0.34 -0.34 -0.55 8.24 7.70 2ka5A10 VAL 72 HA 0.04 0.09 0.50 -0.75 4.13 4.00 2ka5A10 VAL 72 HB 0.03 0.02 0.06 -0.04 2.12 2.19 2ka5A10 VAL 72 HG13 0.09 0.02 0.07 -0.04 0.97 1.11 2ka5A10 VAL 72 HG23 0.08 -0.01 -0.17 -0.04 0.95 0.80 2ka5A10 ILE 73 H 0.05 0.40 -0.14 -0.55 8.25 8.02 2ka5A10 ILE 73 HA 0.17 0.02 0.48 -0.75 4.18 4.10 2ka5A10 ILE 73 HB 0.11 0.13 0.13 -0.04 1.89 2.23 2ka5A10 ILE 73 HG12 0.13 -0.04 -0.06 -0.04 1.49 1.47 2ka5A10 ILE 73 HG13 0.28 0.01 -0.03 -0.04 1.21 1.43 2ka5A10 ILE 73 HG23 0.38 0.00 -0.13 -0.04 0.93 1.14 2ka5A10 ILE 73 HD13 -0.18 0.01 -0.13 -0.04 0.88 0.54 2ka5A10 VAL 74 H 0.09 0.37 -0.19 -0.55 8.24 7.96 2ka5A10 VAL 74 HA 0.14 0.05 0.50 -0.75 4.13 4.07 2ka5A10 VAL 74 HB 0.05 0.14 0.16 -0.04 2.12 2.42 2ka5A10 VAL 74 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 2ka5A10 VAL 74 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 2ka5A10 ASN 75 H 0.06 0.42 -0.15 -0.55 8.53 8.32 2ka5A10 ASN 75 HA 0.06 0.03 0.32 -0.75 4.76 4.42 2ka5A10 ASN 75 HB2 0.04 0.04 0.23 -0.04 2.88 3.15 2ka5A10 ASN 75 HB3 0.04 0.07 0.12 -0.04 2.79 2.98 2ka5A10 ASN 75 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 2ka5A10 ASN 75 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2ka5A10 ILE 76 H 0.08 0.46 -0.27 -0.55 8.25 7.97 2ka5A10 ILE 76 HA 0.19 0.01 0.46 -0.75 4.18 4.09 2ka5A10 ILE 76 HB -0.07 0.20 0.14 -0.04 1.89 2.12 2ka5A10 ILE 76 HG12 -0.05 -0.02 0.04 -0.04 1.49 1.42 2ka5A10 ILE 76 HG13 -0.00 0.05 0.05 -0.04 1.21 1.26 2ka5A10 ILE 76 HG23 -0.40 -0.01 -0.13 -0.04 0.93 0.35 2ka5A10 ILE 76 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.63 2ka5A10 LEU 77 H 0.17 0.41 -0.30 -0.55 8.37 8.10 2ka5A10 LEU 77 HA 0.21 -0.01 0.29 -0.75 4.35 4.09 2ka5A10 LEU 77 HB2 0.38 -0.03 0.11 -0.04 1.64 2.06 2ka5A10 LEU 77 HB3 0.13 0.12 0.17 -0.04 1.64 2.02 2ka5A10 LEU 77 HG 0.05 -0.00 0.01 -0.04 1.64 1.66 2ka5A10 LEU 77 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 2ka5A10 LEU 77 HD23 0.08 -0.01 0.07 -0.04 0.89 0.99 2ka5A10 LYS 78 H 0.08 0.59 -0.04 -0.55 8.42 8.49 2ka5A10 LYS 78 HA 0.01 0.04 0.33 -0.75 4.32 3.94 2ka5A10 LYS 78 HB2 0.05 0.09 0.11 -0.04 1.87 2.08 2ka5A10 LYS 78 HB3 0.02 -0.01 0.00 -0.04 1.79 1.77 2ka5A10 LYS 78 HG2 0.02 0.00 0.00 -0.04 1.46 1.44 2ka5A10 LYS 78 HG3 0.05 0.13 -0.10 -0.04 1.46 1.50 2ka5A10 LYS 78 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 2ka5A10 LYS 78 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2ka5A10 LYS 78 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2ka5A10 LYS 78 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.87 2ka5A10 SER 79 H 0.07 0.45 -0.28 -0.55 8.46 8.16 2ka5A10 SER 79 HA -0.02 0.04 0.35 -0.75 4.49 4.10 2ka5A10 SER 79 HB2 0.18 0.03 0.12 -0.04 3.95 4.23 2ka5A10 SER 79 HB3 0.06 0.05 0.16 -0.04 3.93 4.16 2ka5A10 ILE 80 H -0.01 0.56 -0.07 -0.55 8.25 8.19 2ka5A10 ILE 80 HA -0.08 -0.02 0.36 -0.75 4.18 3.68 2ka5A10 ILE 80 HB 0.01 0.11 0.08 -0.04 1.89 2.05 2ka5A10 ILE 80 HG12 -0.07 -0.02 -0.03 -0.04 1.49 1.33 2ka5A10 ILE 80 HG13 -0.06 0.01 0.04 -0.04 1.21 1.16 2ka5A10 ILE 80 HG23 -0.01 0.05 -0.49 -0.04 0.93 0.44 2ka5A10 ILE 80 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.55 2ka5A10 SER 81 H -0.06 0.67 -0.06 -0.55 8.46 8.46 2ka5A10 SER 81 HA -0.16 0.12 0.63 -0.75 4.49 4.32 2ka5A10 SER 81 HB2 -0.09 0.05 0.08 -0.04 3.95 3.96 2ka5A10 SER 81 HB3 -0.14 -0.03 0.09 -0.04 3.93 3.80 2ka5A10 SER 82 H -0.05 0.39 -0.24 -0.55 8.46 8.02 2ka5A10 SER 82 HA -0.03 -0.00 0.58 -0.75 4.49 4.28 2ka5A10 SER 82 HB2 -0.03 0.13 0.17 -0.04 3.95 4.19 2ka5A10 SER 82 HB3 -0.05 0.04 0.13 -0.04 3.93 4.01 2ka5A10 SER 83 H -0.07 0.49 -0.05 -0.55 8.46 8.29 2ka5A10 SER 83 HA -0.05 0.00 0.42 -0.75 4.49 4.11 2ka5A10 SER 83 HB2 -0.08 0.01 0.24 -0.04 3.95 4.08 2ka5A10 SER 83 HB3 -0.07 -0.03 -0.01 -0.04 3.93 3.79 2ka5A10 GLY 84 H -0.04 0.46 0.24 -0.55 8.43 8.55 2ka5A10 GLY 84 HA2 0.02 0.03 0.40 -0.51 4.01 3.95 2ka5A10 GLY 84 HA3 0.01 0.05 0.45 -0.51 4.01 4.01 2ka5A10 GLY 85 H -0.02 0.53 0.31 -0.55 8.43 8.70 2ka5A10 GLY 85 HA2 0.14 0.16 0.71 -0.51 4.01 4.52 2ka5A10 GLY 85 HA3 0.04 -0.06 0.51 -0.51 4.01 3.99 2ka5A10 PHE 86 H 0.19 0.60 0.33 -0.55 8.34 8.90 2ka5A10 PHE 86 HA 0.07 0.17 0.81 -0.75 4.62 4.91 2ka5A10 PHE 86 HB2 0.03 -0.01 0.00 -0.04 3.15 3.13 2ka5A10 PHE 86 HB3 0.08 -0.09 0.02 -0.04 3.06 3.03 2ka5A10 PHE 86 HD2 0.05 -0.10 -0.16 -0.04 7.28 7.03 2ka5A10 PHE 86 HE2 0.03 -0.05 0.00 -0.04 7.38 7.33 2ka5A10 PHE 86 HZ 0.03 0.08 -0.01 -0.04 7.32 7.38 2ka5A10 PHE 87 H 0.21 0.31 0.21 -0.55 8.34 8.52 2ka5A10 PHE 87 HA 0.04 0.23 0.58 -0.75 4.62 4.72 2ka5A10 PHE 87 HB2 -0.02 0.06 0.03 -0.04 3.15 3.18 2ka5A10 PHE 87 HB3 0.01 -0.01 -0.10 -0.04 3.06 2.92 2ka5A10 PHE 87 HD2 0.07 0.07 -0.13 -0.04 7.28 7.24 2ka5A10 PHE 87 HE2 0.11 0.01 -0.16 -0.04 7.38 7.30 2ka5A10 PHE 87 HZ 0.11 -0.09 -0.14 -0.04 7.32 7.16 2ka5A10 ALA 88 H 0.46 0.42 0.29 -0.55 8.40 9.03 2ka5A10 ALA 88 HA -0.31 0.25 0.57 -0.75 4.34 4.09 2ka5A10 ALA 88 HB3 0.37 -0.01 -0.18 -0.04 1.41 1.54 2ka5A10 LEU 89 H -0.00 0.42 0.24 -0.55 8.37 8.48 2ka5A10 LEU 89 HA 0.14 0.07 1.04 -0.75 4.35 4.84 2ka5A10 LEU 89 HB2 0.01 -0.04 0.00 -0.04 1.64 1.57 2ka5A10 LEU 89 HB3 0.09 0.04 0.17 -0.04 1.64 1.89 2ka5A10 LEU 89 HG -0.11 0.26 0.01 -0.04 1.64 1.76 2ka5A10 LEU 89 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2ka5A10 LEU 89 HD23 -0.26 -0.01 -0.30 -0.04 0.89 0.29 2ka5A10 VAL 90 H 0.07 0.57 0.35 -0.55 8.24 8.68 2ka5A10 VAL 90 HA 0.01 0.27 0.68 -0.75 4.13 4.33 2ka5A10 VAL 90 HB 0.02 -0.00 -0.12 -0.04 2.12 1.97 2ka5A10 VAL 90 HG13 -0.03 -0.02 -0.37 -0.04 0.97 0.51 2ka5A10 VAL 90 HG23 -0.26 0.00 -0.53 -0.04 0.95 0.13 2ka5A10 SER 91 H 0.01 0.39 0.27 -0.55 8.46 8.58 2ka5A10 SER 91 HA 0.01 0.07 0.41 -0.75 4.49 4.22 2ka5A10 SER 91 HB2 0.01 0.11 0.13 -0.04 3.95 4.16 2ka5A10 SER 91 HB3 0.02 -0.14 0.30 -0.04 3.93 4.07 2ka5A10 PRO 92 HA 0.02 0.06 0.53 -0.51 4.44 4.54 2ka5A10 PRO 92 HB2 -0.00 0.01 -0.00 -0.04 2.28 2.24 2ka5A10 PRO 92 HB3 0.00 0.01 -0.04 -0.04 2.02 1.95 2ka5A10 PRO 92 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 2ka5A10 PRO 92 HG3 -0.03 0.04 -0.03 -0.04 2.03 1.97 2ka5A10 PRO 92 HD2 -0.00 0.07 0.10 -0.04 3.68 3.81 2ka5A10 PRO 92 HD3 0.00 0.16 0.02 -0.04 3.65 3.79 2ka5A10 ASN 93 H 0.02 0.37 0.17 -0.55 8.53 8.54 2ka5A10 ASN 93 HA 0.01 0.10 0.44 -0.75 4.76 4.55 2ka5A10 ASN 93 HB2 0.01 -0.08 0.09 -0.04 2.88 2.86 2ka5A10 ASN 93 HB3 0.01 0.18 0.12 -0.04 2.79 3.07 2ka5A10 ASN 93 HD21 0.02 -0.01 0.09 -0.04 7.03 7.08 2ka5A10 ASN 93 HD22 0.02 0.40 0.11 -0.04 7.74 8.23 2ka5A10 GLU 94 H 0.00 0.24 0.17 -0.55 8.60 8.47 2ka5A10 GLU 94 HA 0.00 0.10 0.24 -0.75 4.29 3.88 2ka5A10 GLU 94 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 2ka5A10 GLU 94 HB3 0.00 0.01 0.11 -0.04 1.99 2.08 2ka5A10 GLU 94 HG2 0.00 -0.00 -0.11 -0.04 2.34 2.18 2ka5A10 GLU 94 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 2ka5A10 LYS 95 H 0.01 0.06 -0.47 -0.55 8.42 7.46 2ka5A10 LYS 95 HA 0.01 0.09 0.40 -0.75 4.32 4.06 2ka5A10 LYS 95 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 2ka5A10 LYS 95 HB3 0.01 0.22 0.08 -0.04 1.79 2.06 2ka5A10 LYS 95 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2ka5A10 LYS 95 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2ka5A10 LYS 95 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2ka5A10 LYS 95 HD3 0.01 0.21 -0.16 -0.04 1.68 1.70 2ka5A10 LYS 95 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2ka5A10 LYS 95 HE3 0.01 0.00 -0.21 -0.04 2.99 2.75 2ka5A10 VAL 96 H 0.01 0.25 -0.14 -0.55 8.24 7.81 2ka5A10 VAL 96 HA 0.02 0.02 0.69 -0.75 4.13 4.10 2ka5A10 VAL 96 HB 0.02 0.06 0.12 -0.04 2.12 2.28 2ka5A10 VAL 96 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 2ka5A10 VAL 96 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2ka5A10 GLU 97 H 0.00 0.63 -0.15 -0.55 8.60 8.54 2ka5A10 GLU 97 HA -0.00 -0.03 0.14 -0.75 4.29 3.64 2ka5A10 GLU 97 HB2 -0.00 -0.01 -0.04 -0.04 2.09 2.00 2ka5A10 GLU 97 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.91 2ka5A10 GLU 97 HG2 -0.01 -0.08 -0.05 -0.04 2.34 2.16 2ka5A10 GLU 97 HG3 -0.01 0.18 -0.15 -0.04 2.34 2.32 2ka5A10 ARG 98 H 0.00 0.34 -0.66 -0.55 8.46 7.59 2ka5A10 ARG 98 HA 0.00 0.06 0.37 -0.75 4.34 4.02 2ka5A10 ARG 98 HB2 0.00 0.24 0.15 -0.04 1.90 2.26 2ka5A10 ARG 98 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 2ka5A10 ARG 98 HG2 0.00 -0.02 0.06 -0.04 1.67 1.67 2ka5A10 ARG 98 HG3 0.00 0.01 0.06 -0.04 1.67 1.71 2ka5A10 ARG 98 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 2ka5A10 ARG 98 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 2ka5A10 VAL 99 H 0.01 0.36 -0.06 -0.55 8.24 8.00 2ka5A10 VAL 99 HA 0.01 0.07 0.31 -0.75 4.13 3.77 2ka5A10 VAL 99 HB 0.01 0.03 0.15 -0.04 2.12 2.27 2ka5A10 VAL 99 HG13 0.01 0.00 0.00 -0.04 0.97 0.95 2ka5A10 VAL 99 HG23 0.01 0.05 0.20 -0.04 0.95 1.17 2ka5A10 LEU 100 H 0.01 0.72 -0.04 -0.55 8.37 8.51 2ka5A10 LEU 100 HA 0.01 0.01 0.29 -0.75 4.35 3.90 2ka5A10 LEU 100 HB2 0.00 0.11 -0.12 -0.04 1.64 1.59 2ka5A10 LEU 100 HB3 -0.00 -0.15 0.05 -0.04 1.64 1.50 2ka5A10 LEU 100 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 2ka5A10 LEU 100 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 2ka5A10 LEU 100 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 2ka5A10 SER 101 H -0.00 0.25 -0.92 -0.55 8.46 7.24 2ka5A10 SER 101 HA -0.01 0.03 0.76 -0.75 4.49 4.51 2ka5A10 SER 101 HB2 -0.00 0.23 0.25 -0.04 3.95 4.38 2ka5A10 SER 101 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 2ka5A10 LEU 102 H -0.00 0.56 0.16 -0.55 8.37 8.55 2ka5A10 LEU 102 HA -0.00 0.03 0.34 -0.75 4.35 3.96 2ka5A10 LEU 102 HB2 0.00 -0.01 0.25 -0.04 1.64 1.84 2ka5A10 LEU 102 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2ka5A10 LEU 102 HG 0.00 0.12 0.15 -0.04 1.64 1.87 2ka5A10 LEU 102 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.81 2ka5A10 LEU 102 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2ka5A10 THR 103 H 0.00 0.72 -0.05 -0.55 8.28 8.40 2ka5A10 THR 103 HA 0.00 0.11 0.38 -0.75 4.39 4.12 2ka5A10 THR 103 HB 0.00 -0.05 0.02 -0.04 4.32 4.25 2ka5A10 THR 103 HG23 0.01 -0.04 -0.32 -0.04 1.22 0.82 2ka5A10 ASN 104 H -0.00 0.33 -0.66 -0.55 8.53 7.65 2ka5A10 ASN 104 HA -0.00 0.01 0.29 -0.75 4.76 4.31 2ka5A10 ASN 104 HB2 -0.00 0.09 0.20 -0.04 2.88 3.12 2ka5A10 ASN 104 HB3 -0.00 -0.01 0.02 -0.04 2.79 2.76 2ka5A10 ASN 104 HD21 -0.00 0.02 -0.18 -0.04 7.03 6.83 2ka5A10 ASN 104 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.63 2ka5A10 LEU 105 H -0.00 0.52 0.13 -0.55 8.37 8.47 2ka5A10 LEU 105 HA 0.01 0.21 0.72 -0.75 4.35 4.53 2ka5A10 LEU 105 HB2 0.01 0.01 -0.25 -0.04 1.64 1.37 2ka5A10 LEU 105 HB3 0.01 -0.09 0.09 -0.04 1.64 1.60 2ka5A10 LEU 105 HG 0.03 -0.10 -0.10 -0.04 1.64 1.44 2ka5A10 LEU 105 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 2ka5A10 LEU 105 HD23 0.03 0.07 -0.14 -0.04 0.89 0.80 2ka5A10 ASP 106 H -0.01 0.44 0.26 -0.55 8.40 8.55 2ka5A10 ASP 106 HA -0.04 0.13 0.43 -0.75 4.63 4.40 2ka5A10 ASP 106 HB2 -0.02 -0.09 -0.01 -0.04 2.71 2.55 2ka5A10 ASP 106 HB3 -0.02 0.10 -0.09 -0.04 2.70 2.66 2ka5A10 ARG 107 H -0.01 0.02 -0.24 -0.55 8.46 7.67 2ka5A10 ARG 107 HA -0.02 0.13 0.36 -0.75 4.34 4.05 2ka5A10 ARG 107 HB2 -0.01 -0.02 -0.04 -0.04 1.90 1.79 2ka5A10 ARG 107 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 2ka5A10 ARG 107 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 2ka5A10 ARG 107 HG3 -0.01 -0.03 0.12 -0.04 1.67 1.71 2ka5A10 ARG 107 HD2 -0.01 0.07 0.06 -0.04 3.22 3.30 2ka5A10 ARG 107 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2ka5A10 ILE 108 H -0.02 0.17 -0.77 -0.55 8.25 7.07 2ka5A10 ILE 108 HA -0.01 0.15 0.77 -0.75 4.18 4.33 2ka5A10 ILE 108 HB 0.00 0.04 -0.05 -0.04 1.89 1.84 2ka5A10 ILE 108 HG12 -0.00 0.12 -0.44 -0.04 1.49 1.12 2ka5A10 ILE 108 HG13 -0.00 -0.21 -0.63 -0.04 1.21 0.32 2ka5A10 ILE 108 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 2ka5A10 ILE 108 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.81 2ka5A10 VAL 109 H -0.04 0.38 0.18 -0.55 8.24 8.21 2ka5A10 VAL 109 HA -0.06 0.17 0.88 -0.75 4.13 4.36 2ka5A10 VAL 109 HB -0.12 -0.04 -0.04 -0.04 2.12 1.88 2ka5A10 VAL 109 HG13 -0.45 0.02 -0.00 -0.04 0.97 0.49 2ka5A10 VAL 109 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 2ka5A10 LYS 110 H -0.09 0.21 0.26 -0.55 8.42 8.25 2ka5A10 LYS 110 HA -0.10 0.14 0.62 -0.75 4.32 4.23 2ka5A10 LYS 110 HB2 0.11 0.12 0.24 -0.04 1.87 2.30 2ka5A10 LYS 110 HB3 0.09 -0.04 0.04 -0.04 1.79 1.84 2ka5A10 LYS 110 HG2 0.04 0.05 0.01 -0.04 1.46 1.52 2ka5A10 LYS 110 HG3 0.21 0.04 0.09 -0.04 1.46 1.75 2ka5A10 LYS 110 HD2 0.09 -0.01 0.02 -0.04 1.69 1.75 2ka5A10 LYS 110 HD3 0.19 -0.01 -0.00 -0.04 1.68 1.81 2ka5A10 LYS 110 HE2 -0.14 0.01 0.02 -0.04 2.99 2.84 2ka5A10 LYS 110 HE3 -0.36 -0.09 0.13 -0.04 2.99 2.63 2ka5A10 ILE 111 H -0.37 0.33 0.25 -0.55 8.25 7.91 2ka5A10 ILE 111 HA -0.07 0.02 0.90 -0.75 4.18 4.27 2ka5A10 ILE 111 HB -0.13 0.12 -0.14 -0.04 1.89 1.70 2ka5A10 ILE 111 HG12 -0.05 -0.05 -0.06 -0.04 1.49 1.29 2ka5A10 ILE 111 HG13 -0.05 -0.06 0.02 -0.04 1.21 1.07 2ka5A10 ILE 111 HG23 -0.12 -0.00 -0.13 -0.04 0.93 0.64 2ka5A10 ILE 111 HD13 -0.06 0.02 -0.16 -0.04 0.88 0.64 2ka5A10 TYR 112 H 0.01 0.51 0.29 -0.55 8.29 8.55 2ka5A10 TYR 112 HA -0.06 0.14 0.67 -0.75 4.56 4.55 2ka5A10 TYR 112 HB2 -0.19 0.09 -0.08 -0.04 3.06 2.83 2ka5A10 TYR 112 HB3 -0.13 -0.18 -0.00 -0.04 2.98 2.62 2ka5A10 TYR 112 HD2 -0.10 -0.05 -0.20 -0.04 7.15 6.77 2ka5A10 TYR 112 HE2 0.01 0.02 -0.09 -0.04 6.85 6.76 2ka5A10 ASP 113 H 0.09 0.12 0.18 -0.55 8.40 8.24 2ka5A10 ASP 113 HA 0.01 0.10 0.78 -0.75 4.63 4.77 2ka5A10 ASP 113 HB2 0.02 -0.00 0.18 -0.04 2.71 2.87 2ka5A10 ASP 113 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 2ka5A10 THR 114 H 0.00 0.04 0.14 -0.55 8.28 7.91 2ka5A10 THR 114 HA -0.03 0.28 0.80 -0.75 4.39 4.67 2ka5A10 THR 114 HB -0.03 -0.09 0.17 -0.04 4.32 4.33 2ka5A10 THR 114 HG23 -0.01 0.06 -0.10 -0.04 1.22 1.13 2ka5A10 ILE 115 H -0.06 0.22 0.13 -0.55 8.25 7.99 2ka5A10 ILE 115 HA -0.40 0.18 0.53 -0.75 4.18 3.73 2ka5A10 ILE 115 HB -0.02 0.01 0.09 -0.04 1.89 1.93 2ka5A10 ILE 115 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.32 2ka5A10 ILE 115 HG13 0.04 0.08 -0.04 -0.04 1.21 1.25 2ka5A10 ILE 115 HG23 0.11 0.03 -0.13 -0.04 0.93 0.89 2ka5A10 ILE 115 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 2ka5A10 SER 116 H -0.07 0.08 -0.06 -0.55 8.46 7.87 2ka5A10 SER 116 HA -0.04 0.13 0.36 -0.75 4.49 4.18 2ka5A10 SER 116 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 2ka5A10 SER 116 HB3 -0.03 -0.00 0.05 -0.04 3.93 3.91 2ka5A10 GLU 117 H -0.09 -0.04 -0.30 -0.55 8.60 7.62 2ka5A10 GLU 117 HA -0.05 0.18 0.49 -0.75 4.29 4.15 2ka5A10 GLU 117 HB2 -0.01 -0.21 0.09 -0.04 2.09 1.92 2ka5A10 GLU 117 HB3 0.15 0.09 0.01 -0.04 1.99 2.19 2ka5A10 GLU 117 HG2 0.02 0.12 0.05 -0.04 2.34 2.49 2ka5A10 GLU 117 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 2ka5A10 ALA 118 H -0.38 0.15 -0.82 -0.55 8.40 6.82 2ka5A10 ALA 118 HA -1.66 0.14 0.53 -0.75 4.34 2.60 2ka5A10 ALA 118 HB3 -1.20 0.03 -0.04 -0.04 1.41 0.15 2ka5A10 MET 119 H -0.15 0.60 0.14 -0.55 8.47 8.51 2ka5A10 MET 119 HA 0.36 0.03 0.16 -0.75 4.52 4.31 2ka5A10 MET 119 HB2 0.07 0.03 0.06 -0.04 2.15 2.27 2ka5A10 MET 119 HB3 0.01 0.03 0.11 -0.04 2.03 2.14 2ka5A10 MET 119 HG2 0.06 0.09 -0.19 -0.04 2.63 2.54 2ka5A10 MET 119 HG3 0.13 -0.05 -0.02 -0.04 2.56 2.59 2ka5A10 MET 119 HE3 0.06 -0.02 -0.05 -0.04 2.10 2.04 2ka5A10 GLU 120 H -0.05 0.17 -0.24 -0.55 8.60 7.93 2ka5A10 GLU 120 HA -0.02 0.16 0.63 -0.75 4.29 4.31 2ka5A10 GLU 120 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 2ka5A10 GLU 120 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.87 2ka5A10 GLU 120 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.28 2ka5A10 GLU 120 HG3 -0.04 0.06 -0.23 -0.04 2.34 2.10 2ka5A10 GLU 121 H -0.10 0.21 -0.39 -0.55 8.60 7.77 2ka5A10 GLU 121 HA -0.02 0.34 0.69 -0.75 4.29 4.55 2ka5A10 GLU 121 HB2 -0.05 -0.07 -0.10 -0.04 2.09 1.83 2ka5A10 GLU 121 HB3 -0.12 0.04 0.13 -0.04 1.99 2.00 2ka5A10 GLU 121 HG2 0.22 -0.04 -0.07 -0.04 2.34 2.40 2ka5A10 GLU 121 HG3 0.05 0.07 0.02 -0.04 2.34 2.45 2ka5A10 VAL 122 H -0.15 0.55 0.16 -0.55 8.24 8.25 2ka5A10 VAL 122 HA 0.21 0.01 0.53 -0.75 4.13 4.13 2ka5A10 VAL 122 HB 0.17 -0.03 0.06 -0.04 2.12 2.27 2ka5A10 VAL 122 HG13 0.17 0.03 -0.26 -0.04 0.97 0.87 2ka5A10 VAL 122 HG23 0.47 -0.03 -0.13 -0.04 0.95 1.22 2ka5A10 ARG 123 H -0.07 0.07 -0.82 -0.55 8.46 7.09 2ka5A10 ARG 123 HA -0.36 0.05 0.66 -0.75 4.34 3.95 2ka5A10 ARG 123 HB2 -0.08 0.16 -0.14 -0.04 1.90 1.81 2ka5A10 ARG 123 HB3 -0.11 0.01 -0.05 -0.04 1.80 1.62 2ka5A10 ARG 123 HG2 -0.06 0.00 -0.04 -0.04 1.67 1.53 2ka5A10 ARG 123 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.59 2ka5A10 ARG 123 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2ka5A10 ARG 123 HD3 -0.01 0.12 0.08 -0.04 3.22 3.37 2ka5A10 ARG 124 H -0.58 0.20 0.04 -0.55 8.46 7.57 2ka5A10 ARG 124 HA -0.25 0.04 0.18 -0.75 4.34 3.56 2ka5A10 ARG 124 HB2 -0.07 0.06 0.16 -0.04 1.90 2.01 2ka5A10 ARG 124 HB3 -0.07 -0.03 0.10 -0.04 1.80 1.75 2ka5A10 ARG 124 HG2 -0.06 -0.04 -0.09 -0.04 1.67 1.44 2ka5A10 ARG 124 HG3 -0.12 -0.11 -0.34 -0.04 1.67 1.06 2ka5A10 ARG 124 HD2 -0.07 0.02 -0.21 -0.04 3.22 2.93 2ka5A10 ARG 124 HD3 -0.05 0.09 -0.04 -0.04 3.22 3.18 2ka5A10 LYS 125 H -0.31 0.18 -0.38 -0.55 8.42 7.35 2ka5A10 LYS 125 HA 0.03 0.17 0.65 -0.75 4.32 4.41 2ka5A10 LYS 125 HB2 0.09 0.10 -0.02 -0.04 1.87 2.00 2ka5A10 LYS 125 HB3 0.09 -0.09 0.00 -0.04 1.79 1.75 2ka5A10 LYS 125 HG2 -0.00 0.04 -0.53 -0.04 1.46 0.93 2ka5A10 LYS 125 HG3 0.09 -0.09 -0.11 -0.04 1.46 1.31 2ka5A10 LYS 125 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.59 2ka5A10 LYS 125 HD3 0.02 0.09 -0.01 -0.04 1.68 1.74 2ka5A10 LYS 125 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 2ka5A10 LYS 125 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98