============================================================================= 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 -16.046 7.548 1.991 -99.200 -91.000 HIS 8 0.900 -7.237 6.178 4.173 -99.200 -91.000 HIS 9 0.900 -13.565 6.073 -1.772 -99.200 -91.000 HIS 10 0.900 -8.810 9.745 -7.882 -99.200 -91.000 HIS 11 0.900 -3.603 2.991 -2.497 -99.200 -91.000 HIS 12 0.900 -6.512 4.348 -9.543 -99.200 -91.000 PHE 14 1.000 2.365 3.451 -12.511 -99.200 -91.000 TYR 16 0.840 4.636 -0.614 -7.968 -99.200 -91.000 HIS 37 0.900 -0.046 4.193 9.413 -99.200 -91.000 PHE 39 1.000 7.465 2.736 1.640 -99.200 -91.000 TRP 42 1.040 2.598 -0.559 -2.657 -99.200 -91.000 TRP6 42 1.020 4.719 0.554 -2.498 -99.200 -91.000 PHE 44 1.000 4.316 -7.055 5.410 -99.200 -91.000 PHE 47 1.000 5.946 -4.344 -4.867 -99.200 -91.000 TYR 52 0.840 7.527 -10.093 -7.885 -99.200 -91.000 PHE 56 1.000 17.683 -4.796 -5.765 -99.200 -91.000 PHE 68 1.000 5.273 8.310 9.438 -99.200 -91.000 PHE 86 1.000 20.423 -11.921 0.763 -99.200 -91.000 PHE 87 1.000 15.149 -2.974 1.583 -99.200 -91.000 TYR 112 0.840 24.128 -4.163 -3.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka5A8 MET 1 HA 0.00 -0.09 0.18 -0.75 4.52 3.87 2ka5A8 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.15 2ka5A8 MET 1 HB3 0.00 -0.05 0.08 -0.04 2.03 2.02 2ka5A8 MET 1 HG2 0.01 0.00 -0.22 -0.04 2.63 2.38 2ka5A8 MET 1 HG3 0.01 -0.00 -0.01 -0.04 2.56 2.52 2ka5A8 MET 1 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.01 2ka5A8 GLY 2 H 0.00 0.11 -0.02 -0.55 8.43 7.98 2ka5A8 GLY 2 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 2ka5A8 GLY 2 HA3 0.00 0.04 0.59 -0.51 4.01 4.14 2ka5A8 SER 3 H -0.00 0.58 -0.03 -0.55 8.46 8.46 2ka5A8 SER 3 HA -0.01 -0.00 0.60 -0.75 4.49 4.33 2ka5A8 SER 3 HB2 -0.01 -0.01 0.10 -0.04 3.95 4.00 2ka5A8 SER 3 HB3 -0.01 0.13 -0.07 -0.04 3.93 3.94 2ka5A8 ASP 4 H -0.02 0.06 0.05 -0.55 8.40 7.94 2ka5A8 ASP 4 HA -0.05 -0.09 0.33 -0.75 4.63 4.07 2ka5A8 ASP 4 HB2 -0.03 0.18 -0.12 -0.04 2.71 2.70 2ka5A8 ASP 4 HB3 -0.05 -0.01 0.07 -0.04 2.70 2.67 2ka5A8 LYS 5 H -0.05 -0.02 -0.04 -0.55 8.42 7.76 2ka5A8 LYS 5 HA -0.02 0.26 0.39 -0.75 4.32 4.19 2ka5A8 LYS 5 HB2 -0.01 0.13 -0.15 -0.04 1.87 1.80 2ka5A8 LYS 5 HB3 -0.01 -0.10 -0.05 -0.04 1.79 1.59 2ka5A8 LYS 5 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2ka5A8 LYS 5 HG3 0.01 0.05 -0.03 -0.04 1.46 1.45 2ka5A8 LYS 5 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.64 2ka5A8 LYS 5 HD3 0.04 -0.05 -0.11 -0.04 1.68 1.53 2ka5A8 LYS 5 HE2 0.04 -0.04 -0.37 -0.04 2.99 2.57 2ka5A8 LYS 5 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 2ka5A8 ILE 6 H -0.11 -0.06 0.01 -0.55 8.25 7.54 2ka5A8 ILE 6 HA -0.32 -0.05 0.32 -0.75 4.18 3.37 2ka5A8 ILE 6 HB -0.21 0.09 -0.14 -0.04 1.89 1.58 2ka5A8 ILE 6 HG12 -0.12 -0.09 -0.20 -0.04 1.49 1.04 2ka5A8 ILE 6 HG13 -0.13 0.04 -0.09 -0.04 1.21 0.99 2ka5A8 ILE 6 HG23 -0.24 0.00 -0.17 -0.04 0.93 0.48 2ka5A8 ILE 6 HD13 -0.14 0.00 0.01 -0.04 0.88 0.72 2ka5A8 HIS 7 H -0.59 0.03 0.03 -0.55 8.41 7.33 2ka5A8 HIS 7 HA -0.03 0.10 0.55 -0.75 4.63 4.49 2ka5A8 HIS 7 HB2 -0.32 0.08 0.00 -0.04 3.26 2.98 2ka5A8 HIS 7 HB3 -0.07 0.01 0.07 -0.04 3.20 3.18 2ka5A8 HIS 7 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 2ka5A8 HIS 7 HE1 0.04 0.00 0.00 -0.04 7.75 7.75 2ka5A8 HIS 8 H 0.27 0.21 0.30 -0.55 8.41 8.65 2ka5A8 HIS 8 HA -0.02 0.00 0.48 -0.75 4.63 4.34 2ka5A8 HIS 8 HB2 0.03 -0.03 0.10 -0.04 3.26 3.32 2ka5A8 HIS 8 HB3 0.07 0.00 0.02 -0.04 3.20 3.25 2ka5A8 HIS 8 HD2 -0.02 0.02 0.20 -0.04 6.97 7.13 2ka5A8 HIS 8 HE1 -0.03 -0.05 0.02 -0.04 7.75 7.64 2ka5A8 HIS 9 H 0.22 0.21 0.20 -0.55 8.41 8.49 2ka5A8 HIS 9 HA 0.15 0.14 0.68 -0.75 4.63 4.84 2ka5A8 HIS 9 HB2 0.17 0.02 -0.00 -0.04 3.26 3.41 2ka5A8 HIS 9 HB3 0.18 -0.10 0.11 -0.04 3.20 3.35 2ka5A8 HIS 9 HD2 0.17 -0.03 -0.04 -0.04 6.97 7.02 2ka5A8 HIS 9 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.59 2ka5A8 HIS 10 H 0.26 0.17 0.11 -0.55 8.41 8.41 2ka5A8 HIS 10 HA 0.25 0.05 0.25 -0.75 4.63 4.43 2ka5A8 HIS 10 HB2 0.14 -0.06 -0.34 -0.04 3.26 2.96 2ka5A8 HIS 10 HB3 0.11 0.06 0.10 -0.04 3.20 3.42 2ka5A8 HIS 10 HD2 0.06 -0.02 -0.00 -0.04 6.97 6.96 2ka5A8 HIS 10 HE1 -0.05 0.01 0.01 -0.04 7.75 7.67 2ka5A8 HIS 11 H 0.24 0.04 -0.32 -0.55 8.41 7.82 2ka5A8 HIS 11 HA 0.05 0.06 0.36 -0.75 4.63 4.34 2ka5A8 HIS 11 HB2 0.03 0.00 -0.06 -0.04 3.26 3.19 2ka5A8 HIS 11 HB3 -0.08 0.01 0.12 -0.04 3.20 3.20 2ka5A8 HIS 11 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 2ka5A8 HIS 11 HE1 -0.09 -0.01 -0.05 -0.04 7.75 7.56 2ka5A8 HIS 12 H 0.04 0.30 0.11 -0.55 8.41 8.32 2ka5A8 HIS 12 HA 0.03 0.09 0.52 -0.75 4.63 4.51 2ka5A8 HIS 12 HB2 -0.04 0.04 0.05 -0.04 3.26 3.28 2ka5A8 HIS 12 HB3 -0.00 -0.02 0.07 -0.04 3.20 3.20 2ka5A8 HIS 12 HD2 -0.17 -0.15 -0.66 -0.04 6.97 5.95 2ka5A8 HIS 12 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2ka5A8 MET 13 H -0.06 0.28 -0.00 -0.55 8.47 8.14 2ka5A8 MET 13 HA -0.22 0.06 0.27 -0.75 4.52 3.87 2ka5A8 MET 13 HB2 -0.17 -0.07 -0.01 -0.04 2.15 1.86 2ka5A8 MET 13 HB3 -0.17 0.01 -0.05 -0.04 2.03 1.77 2ka5A8 MET 13 HG2 -0.18 -0.02 0.13 -0.04 2.63 2.52 2ka5A8 MET 13 HG3 -0.09 0.24 0.20 -0.04 2.56 2.87 2ka5A8 MET 13 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 2ka5A8 PHE 14 H -0.57 0.19 0.03 -0.55 8.34 7.44 2ka5A8 PHE 14 HA 0.01 0.21 0.82 -0.75 4.62 4.91 2ka5A8 PHE 14 HB2 -0.83 0.08 0.13 -0.04 3.15 2.48 2ka5A8 PHE 14 HB3 -0.27 0.03 -0.01 -0.04 3.06 2.77 2ka5A8 PHE 14 HD2 -0.12 0.03 0.05 -0.04 7.28 7.19 2ka5A8 PHE 14 HE2 -0.04 0.00 0.02 -0.04 7.38 7.32 2ka5A8 PHE 14 HZ -0.03 -0.00 0.02 -0.04 7.32 7.26 2ka5A8 PRO 15 HA 0.07 0.15 0.61 -0.51 4.44 4.76 2ka5A8 PRO 15 HB2 0.14 0.04 0.10 -0.04 2.28 2.52 2ka5A8 PRO 15 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2ka5A8 PRO 15 HG2 -0.24 -0.01 -0.05 -0.04 2.03 1.69 2ka5A8 PRO 15 HG3 -0.21 -0.02 0.00 -0.04 2.03 1.77 2ka5A8 PRO 15 HD2 -0.15 0.18 0.05 -0.04 3.68 3.72 2ka5A8 PRO 15 HD3 -0.15 0.03 -0.33 -0.04 3.65 3.16 2ka5A8 TYR 16 H 0.12 0.63 -0.46 -0.55 8.29 8.03 2ka5A8 TYR 16 HA 0.17 -0.14 0.67 -0.75 4.56 4.50 2ka5A8 TYR 16 HB2 0.13 0.03 0.06 -0.04 3.06 3.24 2ka5A8 TYR 16 HB3 0.51 0.05 -0.12 -0.04 2.98 3.39 2ka5A8 TYR 16 HD2 0.32 -0.01 -0.35 -0.04 7.15 7.07 2ka5A8 TYR 16 HE2 0.28 0.04 -0.09 -0.04 6.85 7.04 2ka5A8 LYS 17 H 0.21 0.61 0.43 -0.55 8.42 9.11 2ka5A8 LYS 17 HA 0.02 0.17 0.61 -0.75 4.32 4.37 2ka5A8 LYS 17 HB2 0.03 0.03 0.18 -0.04 1.87 2.07 2ka5A8 LYS 17 HB3 0.06 0.04 -0.02 -0.04 1.79 1.83 2ka5A8 LYS 17 HG2 0.08 -0.07 -0.02 -0.04 1.46 1.41 2ka5A8 LYS 17 HG3 0.05 -0.03 -0.32 -0.04 1.46 1.11 2ka5A8 LYS 17 HD2 0.04 0.10 -0.13 -0.04 1.69 1.66 2ka5A8 LYS 17 HD3 0.04 0.04 -0.02 -0.04 1.68 1.70 2ka5A8 LYS 17 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.93 2ka5A8 LYS 17 HE3 0.06 -0.07 -0.10 -0.04 2.99 2.84 2ka5A8 ILE 18 H 0.03 0.22 0.20 -0.55 8.25 8.15 2ka5A8 ILE 18 HA -0.09 0.16 0.98 -0.75 4.18 4.48 2ka5A8 ILE 18 HB 0.05 -0.03 0.10 -0.04 1.89 1.96 2ka5A8 ILE 18 HG12 0.04 0.08 -0.08 -0.04 1.49 1.49 2ka5A8 ILE 18 HG13 0.23 -0.14 -0.41 -0.04 1.21 0.85 2ka5A8 ILE 18 HG23 0.03 0.03 -0.06 -0.04 0.93 0.88 2ka5A8 ILE 18 HD13 0.19 0.02 -0.05 -0.04 0.88 1.00 2ka5A8 VAL 19 H -0.07 0.74 0.38 -0.55 8.24 8.73 2ka5A8 VAL 19 HA 0.02 0.13 0.72 -0.75 4.13 4.24 2ka5A8 VAL 19 HB -0.00 0.08 -0.09 -0.04 2.12 2.07 2ka5A8 VAL 19 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.94 2ka5A8 VAL 19 HG23 0.03 -0.00 -0.31 -0.04 0.95 0.63 2ka5A8 ASP 20 H 0.03 0.12 0.10 -0.55 8.40 8.10 2ka5A8 ASP 20 HA 0.04 0.07 0.27 -0.75 4.63 4.25 2ka5A8 ASP 20 HB2 0.03 -0.10 0.10 -0.04 2.71 2.70 2ka5A8 ASP 20 HB3 0.03 0.11 0.01 -0.04 2.70 2.81 2ka5A8 ASP 21 H 0.05 -0.01 -0.11 -0.55 8.40 7.78 2ka5A8 ASP 21 HA 0.27 0.20 0.36 -0.75 4.63 4.72 2ka5A8 ASP 21 HB2 0.08 0.02 0.25 -0.04 2.71 3.01 2ka5A8 ASP 21 HB3 0.05 0.13 0.22 -0.04 2.70 3.06 2ka5A8 VAL 22 H -0.00 0.66 -0.06 -0.55 8.24 8.29 2ka5A8 VAL 22 HA -0.18 0.23 0.55 -0.75 4.13 3.97 2ka5A8 VAL 22 HB -0.05 -0.14 -0.17 -0.04 2.12 1.72 2ka5A8 VAL 22 HG13 -0.73 0.01 -0.28 -0.04 0.97 -0.07 2ka5A8 VAL 22 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 2ka5A8 VAL 23 H -0.44 0.58 0.26 -0.55 8.24 8.08 2ka5A8 VAL 23 HA -0.42 0.21 1.00 -0.75 4.13 4.17 2ka5A8 VAL 23 HB -0.80 -0.07 0.17 -0.04 2.12 1.38 2ka5A8 VAL 23 HG13 -1.72 0.00 -0.08 -0.04 0.97 -0.87 2ka5A8 VAL 23 HG23 -0.95 0.04 -0.09 -0.04 0.95 -0.08 2ka5A8 ILE 24 H -0.13 0.73 0.25 -0.55 8.25 8.54 2ka5A8 ILE 24 HA 0.07 0.12 0.94 -0.75 4.18 4.55 2ka5A8 ILE 24 HB 0.06 0.04 0.08 -0.04 1.89 2.04 2ka5A8 ILE 24 HG12 0.14 -0.03 -0.14 -0.04 1.49 1.42 2ka5A8 ILE 24 HG13 0.31 -0.02 -0.14 -0.04 1.21 1.31 2ka5A8 ILE 24 HG23 0.12 -0.04 -0.11 -0.04 0.93 0.87 2ka5A8 ILE 24 HD13 0.09 0.05 -0.49 -0.04 0.88 0.48 2ka5A8 LEU 25 H 0.04 0.61 0.22 -0.55 8.37 8.69 2ka5A8 LEU 25 HA 0.27 0.17 0.66 -0.75 4.35 4.70 2ka5A8 LEU 25 HB2 0.09 0.09 0.22 -0.04 1.64 2.00 2ka5A8 LEU 25 HB3 0.19 -0.00 0.18 -0.04 1.64 1.97 2ka5A8 LEU 25 HG -0.17 0.05 -0.01 -0.04 1.64 1.47 2ka5A8 LEU 25 HD13 -0.57 0.01 -0.19 -0.04 0.93 0.14 2ka5A8 LEU 25 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 2ka5A8 MET 26 H 0.22 0.32 -0.14 -0.55 8.47 8.31 2ka5A8 MET 26 HA 0.15 -0.00 0.31 -0.75 4.52 4.22 2ka5A8 MET 26 HB2 0.14 0.03 -0.06 -0.04 2.15 2.22 2ka5A8 MET 26 HB3 0.11 0.02 -0.08 -0.04 2.03 2.03 2ka5A8 MET 26 HG2 0.11 -0.10 -0.07 -0.04 2.63 2.53 2ka5A8 MET 26 HG3 0.09 0.01 -0.06 -0.04 2.56 2.56 2ka5A8 MET 26 HE3 0.06 0.02 -0.06 -0.04 2.10 2.08 2ka5A8 PRO 27 HA 0.19 0.21 0.33 -0.51 4.44 4.66 2ka5A8 PRO 27 HB2 0.14 -0.17 -0.06 -0.04 2.28 2.15 2ka5A8 PRO 27 HB3 0.23 0.11 0.07 -0.04 2.02 2.39 2ka5A8 PRO 27 HG2 0.11 -0.17 0.10 -0.04 2.03 2.03 2ka5A8 PRO 27 HG3 0.16 0.02 -0.03 -0.04 2.03 2.13 2ka5A8 PRO 27 HD2 0.13 0.13 0.25 -0.04 3.68 4.15 2ka5A8 PRO 27 HD3 0.19 0.27 0.29 -0.04 3.65 4.36 2ka5A8 ASN 28 H 0.09 0.14 -0.10 -0.55 8.53 8.11 2ka5A8 ASN 28 HA 0.05 -0.02 0.10 -0.75 4.76 4.14 2ka5A8 ASN 28 HB2 0.03 0.03 0.04 -0.04 2.88 2.94 2ka5A8 ASN 28 HB3 0.06 -0.06 -0.10 -0.04 2.79 2.64 2ka5A8 ASN 28 HD21 0.06 0.19 -0.82 -0.04 7.03 6.42 2ka5A8 ASN 28 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 2ka5A8 LYS 29 H 0.06 -0.01 -0.36 -0.55 8.42 7.55 2ka5A8 LYS 29 HA 0.03 -0.08 0.22 -0.75 4.32 3.74 2ka5A8 LYS 29 HB2 0.01 0.26 0.11 -0.04 1.87 2.21 2ka5A8 LYS 29 HB3 0.01 -0.05 0.20 -0.04 1.79 1.91 2ka5A8 LYS 29 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 2ka5A8 LYS 29 HG3 0.02 -0.09 0.02 -0.04 1.46 1.37 2ka5A8 LYS 29 HD2 0.02 0.12 0.04 -0.04 1.69 1.83 2ka5A8 LYS 29 HD3 0.03 -0.24 -0.28 -0.04 1.68 1.15 2ka5A8 LYS 29 HE2 0.03 -0.17 -0.24 -0.04 2.99 2.57 2ka5A8 LYS 29 HE3 0.02 0.21 -0.31 -0.04 2.99 2.86 2ka5A8 GLU 30 H 0.06 0.51 -0.34 -0.55 8.60 8.29 2ka5A8 GLU 30 HA 0.02 0.07 0.85 -0.75 4.29 4.47 2ka5A8 GLU 30 HB2 0.06 0.11 0.24 -0.04 2.09 2.46 2ka5A8 GLU 30 HB3 -0.01 -0.08 0.11 -0.04 1.99 1.98 2ka5A8 GLU 30 HG2 -0.02 -0.02 -0.20 -0.04 2.34 2.07 2ka5A8 GLU 30 HG3 0.02 0.27 -0.19 -0.04 2.34 2.39 2ka5A8 LEU 31 H 0.03 0.23 -0.14 -0.55 8.37 7.95 2ka5A8 LEU 31 HA 0.08 0.24 0.75 -0.75 4.35 4.67 2ka5A8 LEU 31 HB2 0.04 0.01 0.01 -0.04 1.64 1.66 2ka5A8 LEU 31 HB3 0.02 -0.12 0.21 -0.04 1.64 1.71 2ka5A8 LEU 31 HG 0.12 -0.03 -0.42 -0.04 1.64 1.27 2ka5A8 LEU 31 HD13 0.09 -0.01 0.02 -0.04 0.93 0.99 2ka5A8 LEU 31 HD23 0.19 0.05 0.05 -0.04 0.89 1.14 2ka5A8 ASN 32 H 0.01 0.13 -0.01 -0.55 8.53 8.11 2ka5A8 ASN 32 HA -0.04 0.08 0.35 -0.75 4.76 4.40 2ka5A8 ASN 32 HB2 -0.03 -0.04 -0.03 -0.04 2.88 2.75 2ka5A8 ASN 32 HB3 -0.04 0.06 0.07 -0.04 2.79 2.84 2ka5A8 ASN 32 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 2ka5A8 ASN 32 HD22 -0.02 0.13 0.06 -0.04 7.74 7.87 2ka5A8 ILE 33 H -0.14 0.21 0.19 -0.55 8.25 7.96 2ka5A8 ILE 33 HA -0.53 0.06 0.36 -0.75 4.18 3.32 2ka5A8 ILE 33 HB -0.28 0.02 0.16 -0.04 1.89 1.75 2ka5A8 ILE 33 HG12 -0.59 -0.04 0.08 -0.04 1.49 0.90 2ka5A8 ILE 33 HG13 -0.21 -0.04 0.13 -0.04 1.21 1.05 2ka5A8 ILE 33 HG23 -0.96 0.03 -0.08 -0.04 0.93 -0.12 2ka5A8 ILE 33 HD13 -0.14 0.04 0.03 -0.04 0.88 0.76 2ka5A8 GLU 34 H -0.11 0.13 -0.13 -0.55 8.60 7.95 2ka5A8 GLU 34 HA -0.00 0.13 0.41 -0.75 4.29 4.08 2ka5A8 GLU 34 HB2 -0.02 0.01 0.02 -0.04 2.09 2.05 2ka5A8 GLU 34 HB3 0.03 0.09 0.12 -0.04 1.99 2.19 2ka5A8 GLU 34 HG2 -0.06 0.05 -0.05 -0.04 2.34 2.23 2ka5A8 GLU 34 HG3 -0.09 -0.11 0.00 -0.04 2.34 2.11 2ka5A8 ASN 35 H -0.01 0.18 -0.78 -0.55 8.53 7.37 2ka5A8 ASN 35 HA 0.09 0.17 0.61 -0.75 4.76 4.87 2ka5A8 ASN 35 HB2 -0.00 0.02 0.01 -0.04 2.88 2.87 2ka5A8 ASN 35 HB3 0.05 0.03 0.00 -0.04 2.79 2.83 2ka5A8 ASN 35 HD21 0.15 -0.03 -0.21 -0.04 7.03 6.90 2ka5A8 ASN 35 HD22 0.35 0.07 -0.05 -0.04 7.74 8.07 2ka5A8 ALA 36 H 0.01 0.69 0.04 -0.55 8.40 8.59 2ka5A8 ALA 36 HA -0.13 -0.01 0.22 -0.75 4.34 3.67 2ka5A8 ALA 36 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2ka5A8 HIS 37 H 0.17 0.54 -0.18 -0.55 8.41 8.40 2ka5A8 HIS 37 HA 0.30 0.06 0.56 -0.75 4.63 4.80 2ka5A8 HIS 37 HB2 0.14 -0.00 0.06 -0.04 3.26 3.43 2ka5A8 HIS 37 HB3 0.10 -0.01 0.04 -0.04 3.20 3.29 2ka5A8 HIS 37 HD2 0.27 -0.03 -0.01 -0.04 6.97 7.15 2ka5A8 HIS 37 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 2ka5A8 LEU 38 H 0.28 0.25 -0.14 -0.55 8.37 8.21 2ka5A8 LEU 38 HA 0.21 0.12 0.59 -0.75 4.35 4.52 2ka5A8 LEU 38 HB2 0.13 0.00 0.10 -0.04 1.64 1.83 2ka5A8 LEU 38 HB3 0.17 0.03 0.07 -0.04 1.64 1.86 2ka5A8 LEU 38 HG 0.18 0.04 0.02 -0.04 1.64 1.83 2ka5A8 LEU 38 HD13 0.20 0.04 0.01 -0.04 0.93 1.14 2ka5A8 LEU 38 HD23 0.27 -0.02 -0.14 -0.04 0.89 0.96 2ka5A8 PHE 39 H 0.41 0.53 -0.31 -0.55 8.34 8.42 2ka5A8 PHE 39 HA 0.57 0.02 0.18 -0.75 4.62 4.63 2ka5A8 PHE 39 HB2 0.23 0.02 -0.04 -0.04 3.15 3.33 2ka5A8 PHE 39 HB3 0.18 0.02 0.01 -0.04 3.06 3.23 2ka5A8 PHE 39 HD2 0.22 0.01 -0.19 -0.04 7.28 7.28 2ka5A8 PHE 39 HE2 0.20 0.05 -0.05 -0.04 7.38 7.54 2ka5A8 PHE 39 HZ 0.24 0.02 -0.02 -0.04 7.32 7.51 2ka5A8 LYS 40 H 0.25 0.27 -0.28 -0.55 8.42 8.11 2ka5A8 LYS 40 HA 0.10 0.03 0.32 -0.75 4.32 4.01 2ka5A8 LYS 40 HB2 0.01 0.05 0.08 -0.04 1.87 1.96 2ka5A8 LYS 40 HB3 -0.29 0.06 -0.04 -0.04 1.79 1.47 2ka5A8 LYS 40 HG2 0.17 -0.02 -0.04 -0.04 1.46 1.53 2ka5A8 LYS 40 HG3 0.10 -0.00 -0.06 -0.04 1.46 1.46 2ka5A8 LYS 40 HD2 -0.50 0.00 -0.11 -0.04 1.69 1.04 2ka5A8 LYS 40 HD3 0.16 0.10 -0.23 -0.04 1.68 1.66 2ka5A8 LYS 40 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.84 2ka5A8 LYS 40 HE3 -0.12 -0.00 -0.03 -0.04 2.99 2.80 2ka5A8 LYS 41 H -0.02 0.23 -0.14 -0.55 8.42 7.94 2ka5A8 LYS 41 HA -0.24 0.02 0.40 -0.75 4.32 3.75 2ka5A8 LYS 41 HB2 -0.05 -0.01 0.14 -0.04 1.87 1.91 2ka5A8 LYS 41 HB3 0.04 0.06 0.08 -0.04 1.79 1.92 2ka5A8 LYS 41 HG2 -0.10 -0.00 0.05 -0.04 1.46 1.36 2ka5A8 LYS 41 HG3 -0.03 0.02 0.01 -0.04 1.46 1.42 2ka5A8 LYS 41 HD2 0.00 0.02 -0.17 -0.04 1.69 1.51 2ka5A8 LYS 41 HD3 -0.01 -0.09 0.06 -0.04 1.68 1.61 2ka5A8 LYS 41 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2ka5A8 LYS 41 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2ka5A8 TRP 42 H 0.24 0.52 -0.21 -0.55 7.97 7.97 2ka5A8 TRP 42 HA -0.09 0.03 0.44 -0.75 4.62 4.25 2ka5A8 TRP 42 HB2 0.04 -0.01 -0.01 -0.04 3.23 3.20 2ka5A8 TRP 42 HB3 -0.01 0.06 -0.00 -0.04 3.23 3.24 2ka5A8 TRP 42 HD1 -0.18 -0.00 -0.08 -0.04 7.22 6.91 2ka5A8 TRP 42 HE1 -0.49 0.01 -0.13 -0.04 10.20 9.56 2ka5A8 TRP 42 HE3 -0.27 -0.01 0.01 -0.04 7.59 7.28 2ka5A8 TRP 42 HZ2 -0.14 -0.02 -0.19 -0.04 7.44 7.05 2ka5A8 TRP 42 HZ3 -1.16 -0.05 -0.06 -0.04 7.13 5.82 2ka5A8 TRP 42 HH2 -0.05 0.07 -0.09 -0.04 7.19 7.07 2ka5A8 VAL 43 H -0.39 0.71 0.01 -0.55 8.24 8.02 2ka5A8 VAL 43 HA -1.06 -0.03 0.23 -0.75 4.13 2.51 2ka5A8 VAL 43 HB -0.22 0.10 0.10 -0.04 2.12 2.07 2ka5A8 VAL 43 HG13 -0.23 -0.02 -0.10 -0.04 0.97 0.58 2ka5A8 VAL 43 HG23 -1.15 0.00 -0.02 -0.04 0.95 -0.26 2ka5A8 PHE 44 H 0.10 0.58 -0.38 -0.55 8.34 8.09 2ka5A8 PHE 44 HA -0.13 -0.03 0.63 -0.75 4.62 4.33 2ka5A8 PHE 44 HB2 -0.08 0.15 0.25 -0.04 3.15 3.42 2ka5A8 PHE 44 HB3 -0.08 -0.02 0.05 -0.04 3.06 2.97 2ka5A8 PHE 44 HD2 -0.07 0.00 -0.02 -0.04 7.28 7.16 2ka5A8 PHE 44 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.26 2ka5A8 PHE 44 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 2ka5A8 ASP 45 H 0.01 0.68 0.14 -0.55 8.40 8.68 2ka5A8 ASP 45 HA -0.04 0.01 0.19 -0.75 4.63 4.04 2ka5A8 ASP 45 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 2ka5A8 ASP 45 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.66 2ka5A8 GLU 46 H -0.43 0.59 -0.23 -0.55 8.60 7.99 2ka5A8 GLU 46 HA -0.32 0.10 0.62 -0.75 4.29 3.93 2ka5A8 GLU 46 HB2 -0.51 -0.03 -0.02 -0.04 2.09 1.49 2ka5A8 GLU 46 HB3 -1.87 -0.01 -0.14 -0.04 1.99 -0.08 2ka5A8 GLU 46 HG2 -1.44 -0.07 -0.15 -0.04 2.34 0.64 2ka5A8 GLU 46 HG3 -1.09 0.01 -0.07 -0.04 2.34 1.15 2ka5A8 PHE 47 H -0.37 0.25 -0.28 -0.55 8.34 7.38 2ka5A8 PHE 47 HA 0.05 0.19 0.78 -0.75 4.62 4.88 2ka5A8 PHE 47 HB2 -0.33 0.18 0.16 -0.04 3.15 3.12 2ka5A8 PHE 47 HB3 -0.26 -0.06 -0.08 -0.04 3.06 2.62 2ka5A8 PHE 47 HD2 -0.54 0.09 -0.07 -0.04 7.28 6.71 2ka5A8 PHE 47 HE2 -0.94 -0.01 -0.14 -0.04 7.38 6.24 2ka5A8 PHE 47 HZ -1.41 -0.02 -0.17 -0.04 7.32 5.68 2ka5A8 LEU 48 H -0.04 0.44 0.31 -0.55 8.37 8.53 2ka5A8 LEU 48 HA -0.06 0.13 0.42 -0.75 4.35 4.09 2ka5A8 LEU 48 HB2 -0.26 -0.01 0.27 -0.04 1.64 1.60 2ka5A8 LEU 48 HB3 -0.27 0.02 0.05 -0.04 1.64 1.40 2ka5A8 LEU 48 HG -0.22 0.13 0.08 -0.04 1.64 1.59 2ka5A8 LEU 48 HD13 -0.84 -0.01 -0.03 -0.04 0.93 0.01 2ka5A8 LEU 48 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 2ka5A8 ASN 49 H -0.08 0.67 -0.01 -0.55 8.53 8.57 2ka5A8 ASN 49 HA -0.06 0.11 0.50 -0.75 4.76 4.56 2ka5A8 ASN 49 HB2 -0.03 0.04 -0.06 -0.04 2.88 2.78 2ka5A8 ASN 49 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.81 2ka5A8 ASN 49 HD21 0.06 -0.01 -0.19 -0.04 7.03 6.84 2ka5A8 ASN 49 HD22 0.09 -0.02 -0.09 -0.04 7.74 7.68 2ka5A8 LYS 50 H 0.01 0.27 -0.87 -0.55 8.42 7.27 2ka5A8 LYS 50 HA -0.02 0.09 0.59 -0.75 4.32 4.22 2ka5A8 LYS 50 HB2 0.07 -0.12 -0.50 -0.04 1.87 1.28 2ka5A8 LYS 50 HB3 0.24 -0.02 -0.08 -0.04 1.79 1.89 2ka5A8 LYS 50 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2ka5A8 LYS 50 HG3 0.00 0.08 -0.14 -0.04 1.46 1.36 2ka5A8 LYS 50 HD2 0.30 0.07 0.03 -0.04 1.69 2.04 2ka5A8 LYS 50 HD3 0.10 -0.04 0.04 -0.04 1.68 1.74 2ka5A8 LYS 50 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 2ka5A8 LYS 50 HE3 0.06 0.01 0.02 -0.04 2.99 3.04 2ka5A8 GLY 51 H -0.05 0.24 -0.29 -0.55 8.43 7.78 2ka5A8 GLY 51 HA2 -0.10 0.04 0.28 -0.51 4.01 3.72 2ka5A8 GLY 51 HA3 -0.17 0.03 0.45 -0.51 4.01 3.81 2ka5A8 TYR 52 H 0.04 0.36 0.07 -0.55 8.29 8.21 2ka5A8 TYR 52 HA -0.05 0.17 0.68 -0.75 4.56 4.61 2ka5A8 TYR 52 HB2 -0.03 0.01 -0.16 -0.04 3.06 2.84 2ka5A8 TYR 52 HB3 -0.10 -0.17 0.01 -0.04 2.98 2.69 2ka5A8 TYR 52 HD2 0.00 0.03 -0.10 -0.04 7.15 7.04 2ka5A8 TYR 52 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 2ka5A8 ASN 53 H 0.09 0.11 0.17 -0.55 8.53 8.35 2ka5A8 ASN 53 HA -0.01 0.14 0.72 -0.75 4.76 4.85 2ka5A8 ASN 53 HB2 0.02 0.03 -0.00 -0.04 2.88 2.88 2ka5A8 ASN 53 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 2ka5A8 ASN 53 HD21 -0.03 -0.06 0.09 -0.04 7.03 6.99 2ka5A8 ASN 53 HD22 -0.03 0.02 -0.08 -0.04 7.74 7.61 2ka5A8 LYS 54 H -0.05 0.13 0.15 -0.55 8.42 8.10 2ka5A8 LYS 54 HA -0.08 0.45 1.00 -0.75 4.32 4.94 2ka5A8 LYS 54 HB2 -0.11 0.10 0.17 -0.04 1.87 1.98 2ka5A8 LYS 54 HB3 -0.35 -0.08 -0.01 -0.04 1.79 1.31 2ka5A8 LYS 54 HG2 -0.02 -0.09 -0.10 -0.04 1.46 1.22 2ka5A8 LYS 54 HG3 0.07 0.13 0.08 -0.04 1.46 1.70 2ka5A8 LYS 54 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 2ka5A8 LYS 54 HD3 0.02 0.05 -0.09 -0.04 1.68 1.62 2ka5A8 LYS 54 HE2 0.05 0.10 -0.27 -0.04 2.99 2.83 2ka5A8 LYS 54 HE3 0.01 -0.10 -0.12 -0.04 2.99 2.73 2ka5A8 ILE 55 H -0.21 0.45 0.36 -0.55 8.25 8.30 2ka5A8 ILE 55 HA -0.43 0.16 0.85 -0.75 4.18 4.01 2ka5A8 ILE 55 HB -0.35 0.04 0.05 -0.04 1.89 1.58 2ka5A8 ILE 55 HG12 -0.39 0.02 -0.10 -0.04 1.49 0.98 2ka5A8 ILE 55 HG13 -0.49 0.01 -0.06 -0.04 1.21 0.62 2ka5A8 ILE 55 HG23 -0.45 -0.02 -0.14 -0.04 0.93 0.28 2ka5A8 ILE 55 HD13 -0.21 0.05 -0.39 -0.04 0.88 0.29 2ka5A8 PHE 56 H -0.11 0.45 0.38 -0.55 8.34 8.51 2ka5A8 PHE 56 HA 0.32 0.38 0.84 -0.75 4.62 5.40 2ka5A8 PHE 56 HB2 0.04 -0.06 0.00 -0.04 3.15 3.09 2ka5A8 PHE 56 HB3 0.10 -0.09 -0.17 -0.04 3.06 2.86 2ka5A8 PHE 56 HD2 0.08 -0.01 -0.01 -0.04 7.28 7.30 2ka5A8 PHE 56 HE2 -0.01 -0.01 -0.17 -0.04 7.38 7.16 2ka5A8 PHE 56 HZ -0.09 0.12 -0.49 -0.04 7.32 6.81 2ka5A8 LEU 57 H 0.42 0.56 0.23 -0.55 8.37 9.04 2ka5A8 LEU 57 HA 0.26 0.28 0.81 -0.75 4.35 4.94 2ka5A8 LEU 57 HB2 0.46 0.05 -0.07 -0.04 1.64 2.05 2ka5A8 LEU 57 HB3 0.31 -0.02 0.16 -0.04 1.64 2.05 2ka5A8 LEU 57 HG 0.20 -0.08 -0.05 -0.04 1.64 1.66 2ka5A8 LEU 57 HD13 0.26 0.03 -0.03 -0.04 0.93 1.15 2ka5A8 LEU 57 HD23 0.29 -0.01 -0.04 -0.04 0.89 1.09 2ka5A8 VAL 58 H 0.19 0.15 -0.27 -0.55 8.24 7.76 2ka5A8 VAL 58 HA 0.08 0.04 0.44 -0.75 4.13 3.95 2ka5A8 VAL 58 HB 0.11 0.02 0.08 -0.04 2.12 2.30 2ka5A8 VAL 58 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.88 2ka5A8 VAL 58 HG23 0.09 0.00 -0.12 -0.04 0.95 0.88 2ka5A8 LEU 59 H 0.08 0.86 0.29 -0.55 8.37 9.05 2ka5A8 LEU 59 HA 0.09 -0.03 0.41 -0.75 4.35 4.06 2ka5A8 LEU 59 HB2 0.05 0.22 -0.08 -0.04 1.64 1.78 2ka5A8 LEU 59 HB3 0.06 -0.08 0.06 -0.04 1.64 1.63 2ka5A8 LEU 59 HG 0.11 0.07 -0.12 -0.04 1.64 1.65 2ka5A8 LEU 59 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 2ka5A8 LEU 59 HD23 0.08 -0.04 -0.09 -0.04 0.89 0.81 2ka5A8 SER 60 H 0.06 -0.01 -0.57 -0.55 8.46 7.39 2ka5A8 SER 60 HA 0.03 0.24 0.32 -0.75 4.49 4.33 2ka5A8 SER 60 HB2 0.04 -0.07 0.04 -0.04 3.95 3.92 2ka5A8 SER 60 HB3 0.04 -0.06 0.02 -0.04 3.93 3.89 2ka5A8 ASP 61 H 0.05 0.06 -0.06 -0.55 8.40 7.89 2ka5A8 ASP 61 HA 0.03 0.13 0.30 -0.75 4.63 4.34 2ka5A8 ASP 61 HB2 0.05 -0.12 -0.02 -0.04 2.71 2.57 2ka5A8 ASP 61 HB3 0.03 0.06 0.08 -0.04 2.70 2.83 2ka5A8 VAL 62 H 0.04 0.27 -0.60 -0.55 8.24 7.40 2ka5A8 VAL 62 HA 0.03 0.13 0.68 -0.75 4.13 4.22 2ka5A8 VAL 62 HB 0.06 -0.20 -0.06 -0.04 2.12 1.88 2ka5A8 VAL 62 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 2ka5A8 VAL 62 HG23 0.05 -0.03 0.08 -0.04 0.95 1.01 2ka5A8 GLU 63 H 0.03 0.02 0.16 -0.55 8.60 8.27 2ka5A8 GLU 63 HA 0.02 0.27 0.93 -0.75 4.29 4.76 2ka5A8 GLU 63 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 2ka5A8 GLU 63 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 2ka5A8 GLU 63 HG2 0.02 -0.02 -0.19 -0.04 2.34 2.11 2ka5A8 GLU 63 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 2ka5A8 SER 64 H 0.03 0.03 0.15 -0.55 8.46 8.13 2ka5A8 SER 64 HA 0.04 0.14 0.66 -0.75 4.49 4.56 2ka5A8 SER 64 HB2 0.03 0.15 0.01 -0.04 3.95 4.09 2ka5A8 SER 64 HB3 0.02 0.05 -0.39 -0.04 3.93 3.57 2ka5A8 ILE 65 H 0.04 0.26 0.18 -0.55 8.25 8.18 2ka5A8 ILE 65 HA 0.05 0.13 0.82 -0.75 4.18 4.42 2ka5A8 ILE 65 HB 0.07 0.04 0.04 -0.04 1.89 2.00 2ka5A8 ILE 65 HG12 0.03 0.07 0.01 -0.04 1.49 1.56 2ka5A8 ILE 65 HG13 0.04 -0.04 0.15 -0.04 1.21 1.31 2ka5A8 ILE 65 HG23 0.04 0.02 -0.01 -0.04 0.93 0.93 2ka5A8 ILE 65 HD13 0.05 0.01 -0.13 -0.04 0.88 0.77 2ka5A8 ASP 66 H 0.04 0.11 0.14 -0.55 8.40 8.14 2ka5A8 ASP 66 HA 0.04 0.24 0.61 -0.75 4.63 4.77 2ka5A8 ASP 66 HB2 0.03 0.06 0.03 -0.04 2.71 2.79 2ka5A8 ASP 66 HB3 0.06 -0.08 0.01 -0.04 2.70 2.65 2ka5A8 SER 67 H 0.05 0.23 0.08 -0.55 8.46 8.27 2ka5A8 SER 67 HA 0.02 0.10 0.46 -0.75 4.49 4.32 2ka5A8 SER 67 HB2 0.04 0.02 0.19 -0.04 3.95 4.16 2ka5A8 SER 67 HB3 0.02 0.09 0.16 -0.04 3.93 4.15 2ka5A8 PHE 68 H 0.11 0.34 -0.51 -0.55 8.34 7.73 2ka5A8 PHE 68 HA -0.01 0.23 0.31 -0.75 4.62 4.40 2ka5A8 PHE 68 HB2 -0.01 0.08 0.04 -0.04 3.15 3.22 2ka5A8 PHE 68 HB3 -0.03 -0.11 0.13 -0.04 3.06 3.02 2ka5A8 PHE 68 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.14 2ka5A8 PHE 68 HE2 0.03 0.05 -0.16 -0.04 7.38 7.26 2ka5A8 PHE 68 HZ 0.14 0.05 -0.03 -0.04 7.32 7.44 2ka5A8 SER 69 H 0.18 0.17 0.16 -0.55 8.46 8.42 2ka5A8 SER 69 HA -0.02 0.13 0.36 -0.75 4.49 4.20 2ka5A8 SER 69 HB2 -0.10 0.08 0.18 -0.04 3.95 4.07 2ka5A8 SER 69 HB3 -0.06 -0.02 0.19 -0.04 3.93 4.00 2ka5A8 LEU 70 H 0.02 0.30 -0.12 -0.55 8.37 8.03 2ka5A8 LEU 70 HA 0.03 0.02 0.28 -0.75 4.35 3.92 2ka5A8 LEU 70 HB2 0.02 0.04 -0.05 -0.04 1.64 1.62 2ka5A8 LEU 70 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2ka5A8 LEU 70 HG 0.01 0.09 -0.12 -0.04 1.64 1.58 2ka5A8 LEU 70 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2ka5A8 LEU 70 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 2ka5A8 GLY 71 H -0.07 0.31 -0.49 -0.55 8.43 7.63 2ka5A8 GLY 71 HA2 -0.02 0.18 0.79 -0.51 4.01 4.45 2ka5A8 GLY 71 HA3 -0.08 0.09 0.28 -0.51 4.01 3.79 2ka5A8 VAL 72 H -0.06 0.19 0.04 -0.55 8.24 7.86 2ka5A8 VAL 72 HA 0.01 0.07 0.41 -0.75 4.13 3.87 2ka5A8 VAL 72 HB -0.12 -0.01 0.22 -0.04 2.12 2.17 2ka5A8 VAL 72 HG13 0.14 0.05 0.04 -0.04 0.97 1.16 2ka5A8 VAL 72 HG23 -0.07 0.06 0.03 -0.04 0.95 0.93 2ka5A8 ILE 73 H 0.05 0.56 -0.05 -0.55 8.25 8.26 2ka5A8 ILE 73 HA 0.26 0.04 0.30 -0.75 4.18 4.03 2ka5A8 ILE 73 HB 0.13 0.07 -0.01 -0.04 1.89 2.04 2ka5A8 ILE 73 HG12 0.07 0.09 -0.18 -0.04 1.49 1.44 2ka5A8 ILE 73 HG13 0.16 -0.03 -0.07 -0.04 1.21 1.23 2ka5A8 ILE 73 HG23 0.34 0.00 -0.15 -0.04 0.93 1.08 2ka5A8 ILE 73 HD13 0.24 -0.02 -0.06 -0.04 0.88 1.00 2ka5A8 VAL 74 H 0.09 0.21 -0.37 -0.55 8.24 7.63 2ka5A8 VAL 74 HA 0.14 0.04 0.51 -0.75 4.13 4.06 2ka5A8 VAL 74 HB 0.04 0.18 0.14 -0.04 2.12 2.44 2ka5A8 VAL 74 HG13 0.04 0.01 -0.07 -0.04 0.97 0.90 2ka5A8 VAL 74 HG23 0.04 0.03 0.08 -0.04 0.95 1.07 2ka5A8 ASN 75 H 0.06 0.45 -0.15 -0.55 8.53 8.35 2ka5A8 ASN 75 HA 0.06 0.04 0.32 -0.75 4.76 4.42 2ka5A8 ASN 75 HB2 0.03 0.07 0.19 -0.04 2.88 3.13 2ka5A8 ASN 75 HB3 0.06 0.01 0.02 -0.04 2.79 2.84 2ka5A8 ASN 75 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.94 2ka5A8 ASN 75 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.65 2ka5A8 ILE 76 H 0.12 0.56 -0.26 -0.55 8.25 8.13 2ka5A8 ILE 76 HA 0.13 0.02 0.46 -0.75 4.18 4.04 2ka5A8 ILE 76 HB 0.09 0.15 0.13 -0.04 1.89 2.21 2ka5A8 ILE 76 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.51 2ka5A8 ILE 76 HG13 0.17 0.01 -0.03 -0.04 1.21 1.32 2ka5A8 ILE 76 HG23 -0.39 -0.02 -0.14 -0.04 0.93 0.34 2ka5A8 ILE 76 HD13 0.18 -0.03 -0.16 -0.04 0.88 0.83 2ka5A8 LEU 77 H 0.17 0.39 -0.27 -0.55 8.37 8.12 2ka5A8 LEU 77 HA 0.23 -0.03 0.40 -0.75 4.35 4.20 2ka5A8 LEU 77 HB2 0.41 -0.05 0.08 -0.04 1.64 2.03 2ka5A8 LEU 77 HB3 0.18 0.13 0.25 -0.04 1.64 2.16 2ka5A8 LEU 77 HG 0.07 0.05 -0.29 -0.04 1.64 1.43 2ka5A8 LEU 77 HD13 0.07 -0.03 -0.00 -0.04 0.93 0.92 2ka5A8 LEU 77 HD23 0.04 0.00 -0.10 -0.04 0.89 0.80 2ka5A8 LYS 78 H 0.08 0.70 -0.07 -0.55 8.42 8.58 2ka5A8 LYS 78 HA 0.02 0.03 0.26 -0.75 4.32 3.87 2ka5A8 LYS 78 HB2 0.05 0.10 0.05 -0.04 1.87 2.03 2ka5A8 LYS 78 HB3 0.03 -0.02 0.07 -0.04 1.79 1.82 2ka5A8 LYS 78 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 2ka5A8 LYS 78 HG3 0.05 0.17 -0.06 -0.04 1.46 1.57 2ka5A8 LYS 78 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2ka5A8 LYS 78 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2ka5A8 LYS 78 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2ka5A8 LYS 78 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 2ka5A8 SER 79 H 0.04 0.14 -1.17 -0.55 8.46 6.93 2ka5A8 SER 79 HA -0.01 0.09 0.71 -0.75 4.49 4.53 2ka5A8 SER 79 HB2 0.18 0.04 0.08 -0.04 3.95 4.21 2ka5A8 SER 79 HB3 -0.06 0.11 0.16 -0.04 3.93 4.10 2ka5A8 ILE 80 H -0.03 0.52 0.14 -0.55 8.25 8.33 2ka5A8 ILE 80 HA -0.09 0.01 0.49 -0.75 4.18 3.83 2ka5A8 ILE 80 HB 0.02 0.05 0.12 -0.04 1.89 2.04 2ka5A8 ILE 80 HG12 -0.12 -0.02 -0.02 -0.04 1.49 1.28 2ka5A8 ILE 80 HG13 -0.12 0.16 0.04 -0.04 1.21 1.24 2ka5A8 ILE 80 HG23 0.00 0.04 -0.31 -0.04 0.93 0.62 2ka5A8 ILE 80 HD13 -0.17 -0.00 -0.13 -0.04 0.88 0.53 2ka5A8 SER 81 H -0.02 0.67 -0.06 -0.55 8.46 8.51 2ka5A8 SER 81 HA -0.08 0.09 0.46 -0.75 4.49 4.21 2ka5A8 SER 81 HB2 -0.02 0.05 -0.05 -0.04 3.95 3.89 2ka5A8 SER 81 HB3 -0.05 0.00 0.03 -0.04 3.93 3.87 2ka5A8 SER 82 H -0.04 0.15 -0.85 -0.55 8.46 7.17 2ka5A8 SER 82 HA -0.03 0.08 0.76 -0.75 4.49 4.55 2ka5A8 SER 82 HB2 -0.01 0.11 0.21 -0.04 3.95 4.22 2ka5A8 SER 82 HB3 -0.05 0.12 0.24 -0.04 3.93 4.21 2ka5A8 SER 83 H -0.07 0.41 0.04 -0.55 8.46 8.29 2ka5A8 SER 83 HA -0.05 0.01 0.40 -0.75 4.49 4.10 2ka5A8 SER 83 HB2 -0.08 0.03 0.31 -0.04 3.95 4.17 2ka5A8 SER 83 HB3 -0.06 -0.01 0.03 -0.04 3.93 3.85 2ka5A8 GLY 84 H -0.05 0.58 0.24 -0.55 8.43 8.66 2ka5A8 GLY 84 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 2ka5A8 GLY 84 HA3 -0.01 0.11 0.73 -0.51 4.01 4.34 2ka5A8 GLY 85 H -0.03 0.18 0.22 -0.55 8.43 8.25 2ka5A8 GLY 85 HA2 0.10 0.12 0.79 -0.51 4.01 4.51 2ka5A8 GLY 85 HA3 0.03 0.06 0.53 -0.51 4.01 4.12 2ka5A8 PHE 86 H 0.17 0.63 0.42 -0.55 8.34 9.00 2ka5A8 PHE 86 HA 0.08 0.15 0.71 -0.75 4.62 4.80 2ka5A8 PHE 86 HB2 0.04 -0.01 -0.06 -0.04 3.15 3.08 2ka5A8 PHE 86 HB3 0.11 -0.15 -0.04 -0.04 3.06 2.95 2ka5A8 PHE 86 HD2 0.07 -0.10 -0.13 -0.04 7.28 7.08 2ka5A8 PHE 86 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 2ka5A8 PHE 86 HZ 0.04 0.01 -0.12 -0.04 7.32 7.20 2ka5A8 PHE 87 H 0.34 0.30 0.21 -0.55 8.34 8.63 2ka5A8 PHE 87 HA 0.07 0.22 0.76 -0.75 4.62 4.92 2ka5A8 PHE 87 HB2 0.01 0.08 -0.05 -0.04 3.15 3.15 2ka5A8 PHE 87 HB3 0.04 -0.01 -0.06 -0.04 3.06 2.99 2ka5A8 PHE 87 HD2 0.08 0.06 -0.08 -0.04 7.28 7.31 2ka5A8 PHE 87 HE2 0.11 0.02 -0.15 -0.04 7.38 7.32 2ka5A8 PHE 87 HZ 0.13 -0.08 -0.13 -0.04 7.32 7.20 2ka5A8 ALA 88 H 0.63 0.43 0.32 -0.55 8.40 9.24 2ka5A8 ALA 88 HA -0.16 0.24 0.63 -0.75 4.34 4.30 2ka5A8 ALA 88 HB3 0.41 -0.02 -0.19 -0.04 1.41 1.56 2ka5A8 LEU 89 H -0.02 0.62 0.18 -0.55 8.37 8.60 2ka5A8 LEU 89 HA 0.15 -0.05 0.85 -0.75 4.35 4.55 2ka5A8 LEU 89 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 2ka5A8 LEU 89 HB3 0.07 0.09 0.21 -0.04 1.64 1.97 2ka5A8 LEU 89 HG -0.12 0.24 -0.04 -0.04 1.64 1.69 2ka5A8 LEU 89 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 2ka5A8 LEU 89 HD23 -0.31 -0.01 -0.32 -0.04 0.89 0.21 2ka5A8 VAL 90 H 0.08 0.57 0.21 -0.55 8.24 8.55 2ka5A8 VAL 90 HA 0.05 0.24 0.69 -0.75 4.13 4.35 2ka5A8 VAL 90 HB -0.07 0.08 -0.42 -0.04 2.12 1.66 2ka5A8 VAL 90 HG13 0.02 0.03 -0.68 -0.04 0.97 0.30 2ka5A8 VAL 90 HG23 -0.01 -0.01 -0.40 -0.04 0.95 0.49 2ka5A8 SER 91 H 0.02 0.30 0.14 -0.55 8.46 8.38 2ka5A8 SER 91 HA 0.02 0.09 0.47 -0.75 4.49 4.31 2ka5A8 SER 91 HB2 0.02 0.16 0.15 -0.04 3.95 4.23 2ka5A8 SER 91 HB3 0.03 -0.21 -0.05 -0.04 3.93 3.66 2ka5A8 PRO 92 HA 0.03 0.09 0.49 -0.51 4.44 4.54 2ka5A8 PRO 92 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 2ka5A8 PRO 92 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 2ka5A8 PRO 92 HG2 -0.01 0.03 -0.07 -0.04 2.03 1.94 2ka5A8 PRO 92 HG3 -0.02 0.04 -0.06 -0.04 2.03 1.95 2ka5A8 PRO 92 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 2ka5A8 PRO 92 HD3 0.01 0.16 -0.01 -0.04 3.65 3.77 2ka5A8 ASN 93 H 0.02 0.12 0.25 -0.55 8.53 8.37 2ka5A8 ASN 93 HA 0.01 0.25 0.84 -0.75 4.76 5.11 2ka5A8 ASN 93 HB2 0.02 -0.05 0.07 -0.04 2.88 2.88 2ka5A8 ASN 93 HB3 0.01 -0.06 0.20 -0.04 2.79 2.91 2ka5A8 ASN 93 HD21 0.03 0.02 0.07 -0.04 7.03 7.11 2ka5A8 ASN 93 HD22 0.03 0.54 0.06 -0.04 7.74 8.33 2ka5A8 GLU 94 H 0.01 0.27 0.20 -0.55 8.60 8.53 2ka5A8 GLU 94 HA 0.00 0.07 0.28 -0.75 4.29 3.89 2ka5A8 GLU 94 HB2 0.00 0.07 0.14 -0.04 2.09 2.26 2ka5A8 GLU 94 HB3 0.01 0.02 0.18 -0.04 1.99 2.15 2ka5A8 GLU 94 HG2 0.00 0.03 -0.17 -0.04 2.34 2.16 2ka5A8 GLU 94 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 2ka5A8 LYS 95 H 0.01 0.14 -0.08 -0.55 8.42 7.94 2ka5A8 LYS 95 HA 0.01 0.10 0.36 -0.75 4.32 4.04 2ka5A8 LYS 95 HB2 0.01 -0.02 0.09 -0.04 1.87 1.92 2ka5A8 LYS 95 HB3 0.02 0.12 -0.11 -0.04 1.79 1.77 2ka5A8 LYS 95 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 2ka5A8 LYS 95 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 2ka5A8 LYS 95 HD2 0.01 0.02 -0.03 -0.04 1.69 1.66 2ka5A8 LYS 95 HD3 0.02 -0.04 -0.13 -0.04 1.68 1.48 2ka5A8 LYS 95 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 2ka5A8 LYS 95 HE3 0.02 -0.01 -0.13 -0.04 2.99 2.83 2ka5A8 VAL 96 H 0.01 0.21 -0.46 -0.55 8.24 7.45 2ka5A8 VAL 96 HA 0.02 0.11 0.83 -0.75 4.13 4.34 2ka5A8 VAL 96 HB 0.02 0.18 0.22 -0.04 2.12 2.50 2ka5A8 VAL 96 HG13 0.02 0.02 0.06 -0.04 0.97 1.03 2ka5A8 VAL 96 HG23 0.04 -0.02 0.09 -0.04 0.95 1.01 2ka5A8 GLU 97 H 0.01 0.65 0.17 -0.55 8.60 8.88 2ka5A8 GLU 97 HA -0.00 -0.01 0.29 -0.75 4.29 3.82 2ka5A8 GLU 97 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 2ka5A8 GLU 97 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.96 2ka5A8 GLU 97 HG2 -0.01 -0.07 -0.03 -0.04 2.34 2.20 2ka5A8 GLU 97 HG3 -0.00 -0.01 -0.21 -0.04 2.34 2.07 2ka5A8 ARG 98 H 0.00 0.60 -0.22 -0.55 8.46 8.29 2ka5A8 ARG 98 HA 0.00 0.05 0.08 -0.75 4.34 3.72 2ka5A8 ARG 98 HB2 0.00 -0.00 0.07 -0.04 1.90 1.93 2ka5A8 ARG 98 HB3 0.00 0.08 0.10 -0.04 1.80 1.93 2ka5A8 ARG 98 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.57 2ka5A8 ARG 98 HG3 0.01 0.09 -0.06 -0.04 1.67 1.67 2ka5A8 ARG 98 HD2 0.01 -0.02 -0.36 -0.04 3.22 2.81 2ka5A8 ARG 98 HD3 0.00 -0.01 -0.12 -0.04 3.22 3.05 2ka5A8 VAL 99 H 0.01 0.32 -0.54 -0.55 8.24 7.48 2ka5A8 VAL 99 HA 0.00 0.13 0.72 -0.75 4.13 4.23 2ka5A8 VAL 99 HB 0.01 0.06 0.20 -0.04 2.12 2.35 2ka5A8 VAL 99 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.90 2ka5A8 VAL 99 HG23 0.01 0.04 0.08 -0.04 0.95 1.04 2ka5A8 LEU 100 H 0.01 0.66 0.17 -0.55 8.37 8.67 2ka5A8 LEU 100 HA 0.00 0.04 0.40 -0.75 4.35 4.03 2ka5A8 LEU 100 HB2 -0.00 0.11 0.08 -0.04 1.64 1.78 2ka5A8 LEU 100 HB3 -0.01 -0.16 0.13 -0.04 1.64 1.56 2ka5A8 LEU 100 HG 0.01 -0.02 -0.13 -0.04 1.64 1.46 2ka5A8 LEU 100 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 2ka5A8 LEU 100 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 2ka5A8 SER 101 H -0.00 0.38 -0.59 -0.55 8.46 7.69 2ka5A8 SER 101 HA -0.01 0.02 0.47 -0.75 4.49 4.21 2ka5A8 SER 101 HB2 -0.00 0.10 -0.06 -0.04 3.95 3.95 2ka5A8 SER 101 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 2ka5A8 LEU 102 H -0.00 0.38 -0.30 -0.55 8.37 7.91 2ka5A8 LEU 102 HA -0.00 0.17 0.70 -0.75 4.35 4.47 2ka5A8 LEU 102 HB2 0.00 0.04 0.27 -0.04 1.64 1.91 2ka5A8 LEU 102 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 2ka5A8 LEU 102 HG -0.00 0.03 -0.09 -0.04 1.64 1.54 2ka5A8 LEU 102 HD13 0.00 -0.03 0.06 -0.04 0.93 0.92 2ka5A8 LEU 102 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 2ka5A8 THR 103 H -0.00 0.59 0.22 -0.55 8.28 8.53 2ka5A8 THR 103 HA -0.00 0.14 0.52 -0.75 4.39 4.29 2ka5A8 THR 103 HB 0.00 -0.02 0.07 -0.04 4.32 4.34 2ka5A8 THR 103 HG23 0.00 -0.02 -0.20 -0.04 1.22 0.96 2ka5A8 ASN 104 H -0.00 0.03 -0.71 -0.55 8.53 7.30 2ka5A8 ASN 104 HA -0.01 -0.04 0.19 -0.75 4.76 4.15 2ka5A8 ASN 104 HB2 -0.01 -0.00 0.06 -0.04 2.88 2.89 2ka5A8 ASN 104 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.75 2ka5A8 ASN 104 HD21 -0.00 0.04 -0.24 -0.04 7.03 6.79 2ka5A8 ASN 104 HD22 -0.00 -0.01 -0.14 -0.04 7.74 7.54 2ka5A8 LEU 105 H -0.01 0.44 0.15 -0.55 8.37 8.41 2ka5A8 LEU 105 HA -0.00 0.24 0.87 -0.75 4.35 4.71 2ka5A8 LEU 105 HB2 0.00 -0.02 -0.07 -0.04 1.64 1.52 2ka5A8 LEU 105 HB3 -0.00 -0.09 0.16 -0.04 1.64 1.67 2ka5A8 LEU 105 HG 0.03 -0.08 -0.02 -0.04 1.64 1.52 2ka5A8 LEU 105 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 2ka5A8 LEU 105 HD23 0.03 0.04 -0.01 -0.04 0.89 0.90 2ka5A8 ASP 106 H -0.02 0.38 0.24 -0.55 8.40 8.46 2ka5A8 ASP 106 HA -0.05 0.19 0.39 -0.75 4.63 4.40 2ka5A8 ASP 106 HB2 -0.03 -0.08 0.03 -0.04 2.71 2.59 2ka5A8 ASP 106 HB3 -0.02 0.04 -0.07 -0.04 2.70 2.61 2ka5A8 ARG 107 H -0.02 -0.02 -0.38 -0.55 8.46 7.49 2ka5A8 ARG 107 HA -0.03 0.15 0.41 -0.75 4.34 4.13 2ka5A8 ARG 107 HB2 -0.02 0.06 0.07 -0.04 1.90 1.98 2ka5A8 ARG 107 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 2ka5A8 ARG 107 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.48 2ka5A8 ARG 107 HG3 -0.01 0.01 -0.32 -0.04 1.67 1.31 2ka5A8 ARG 107 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 2ka5A8 ARG 107 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.09 2ka5A8 ILE 108 H -0.03 0.22 -0.54 -0.55 8.25 7.35 2ka5A8 ILE 108 HA -0.02 0.17 0.80 -0.75 4.18 4.37 2ka5A8 ILE 108 HB -0.01 0.03 0.06 -0.04 1.89 1.93 2ka5A8 ILE 108 HG12 -0.01 0.08 -0.31 -0.04 1.49 1.21 2ka5A8 ILE 108 HG13 -0.01 -0.15 -0.38 -0.04 1.21 0.63 2ka5A8 ILE 108 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2ka5A8 ILE 108 HD13 -0.00 0.03 -0.02 -0.04 0.88 0.84 2ka5A8 VAL 109 H -0.05 0.53 0.18 -0.55 8.24 8.35 2ka5A8 VAL 109 HA -0.09 0.18 0.90 -0.75 4.13 4.36 2ka5A8 VAL 109 HB -0.23 -0.03 -0.08 -0.04 2.12 1.74 2ka5A8 VAL 109 HG13 -0.69 -0.00 -0.06 -0.04 0.97 0.18 2ka5A8 VAL 109 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 2ka5A8 LYS 110 H -0.08 0.23 0.27 -0.55 8.42 8.28 2ka5A8 LYS 110 HA -0.12 0.15 0.49 -0.75 4.32 4.08 2ka5A8 LYS 110 HB2 0.12 0.12 0.24 -0.04 1.87 2.31 2ka5A8 LYS 110 HB3 -0.04 -0.06 0.07 -0.04 1.79 1.72 2ka5A8 LYS 110 HG2 0.03 0.09 0.05 -0.04 1.46 1.59 2ka5A8 LYS 110 HG3 0.22 0.00 0.09 -0.04 1.46 1.73 2ka5A8 LYS 110 HD2 0.08 0.15 0.03 -0.04 1.69 1.92 2ka5A8 LYS 110 HD3 0.09 -0.12 0.04 -0.04 1.68 1.65 2ka5A8 LYS 110 HE2 -0.19 -0.00 0.06 -0.04 2.99 2.82 2ka5A8 LYS 110 HE3 -0.33 -0.19 0.19 -0.04 2.99 2.63 2ka5A8 ILE 111 H -0.40 0.33 0.26 -0.55 8.25 7.90 2ka5A8 ILE 111 HA -0.10 0.03 0.82 -0.75 4.18 4.17 2ka5A8 ILE 111 HB -0.13 0.13 -0.14 -0.04 1.89 1.70 2ka5A8 ILE 111 HG12 -0.05 -0.04 -0.07 -0.04 1.49 1.29 2ka5A8 ILE 111 HG13 -0.04 -0.08 -0.06 -0.04 1.21 0.99 2ka5A8 ILE 111 HG23 -0.14 -0.00 -0.14 -0.04 0.93 0.61 2ka5A8 ILE 111 HD13 -0.05 0.03 -0.09 -0.04 0.88 0.72 2ka5A8 TYR 112 H 0.01 0.42 0.16 -0.55 8.29 8.34 2ka5A8 TYR 112 HA -0.06 0.18 0.72 -0.75 4.56 4.64 2ka5A8 TYR 112 HB2 -0.17 0.08 -0.04 -0.04 3.06 2.88 2ka5A8 TYR 112 HB3 -0.13 -0.17 0.01 -0.04 2.98 2.65 2ka5A8 TYR 112 HD2 -0.10 -0.02 -0.14 -0.04 7.15 6.86 2ka5A8 TYR 112 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2ka5A8 ASP 113 H 0.11 0.15 0.19 -0.55 8.40 8.30 2ka5A8 ASP 113 HA 0.02 0.16 0.84 -0.75 4.63 4.89 2ka5A8 ASP 113 HB2 0.02 0.05 0.12 -0.04 2.71 2.87 2ka5A8 ASP 113 HB3 0.02 -0.01 0.05 -0.04 2.70 2.71 2ka5A8 THR 114 H 0.01 0.09 0.15 -0.55 8.28 7.98 2ka5A8 THR 114 HA -0.02 0.26 0.79 -0.75 4.39 4.66 2ka5A8 THR 114 HB -0.03 -0.04 0.11 -0.04 4.32 4.32 2ka5A8 THR 114 HG23 -0.00 0.05 -0.17 -0.04 1.22 1.06 2ka5A8 ILE 115 H -0.05 0.24 0.14 -0.55 8.25 8.02 2ka5A8 ILE 115 HA -0.30 0.14 0.47 -0.75 4.18 3.73 2ka5A8 ILE 115 HB -0.02 0.03 0.13 -0.04 1.89 1.99 2ka5A8 ILE 115 HG12 -0.01 -0.04 -0.05 -0.04 1.49 1.35 2ka5A8 ILE 115 HG13 0.05 0.10 -0.05 -0.04 1.21 1.27 2ka5A8 ILE 115 HG23 0.03 0.03 -0.15 -0.04 0.93 0.80 2ka5A8 ILE 115 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 2ka5A8 SER 116 H -0.07 0.12 -0.06 -0.55 8.46 7.90 2ka5A8 SER 116 HA -0.08 0.11 0.36 -0.75 4.49 4.13 2ka5A8 SER 116 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 2ka5A8 SER 116 HB3 -0.04 0.04 -0.01 -0.04 3.93 3.87 2ka5A8 GLU 117 H -0.15 0.06 -0.68 -0.55 8.60 7.28 2ka5A8 GLU 117 HA -0.11 0.24 0.71 -0.75 4.29 4.38 2ka5A8 GLU 117 HB2 -0.04 -0.19 0.09 -0.04 2.09 1.91 2ka5A8 GLU 117 HB3 0.07 0.01 0.10 -0.04 1.99 2.14 2ka5A8 GLU 117 HG2 0.02 0.11 0.08 -0.04 2.34 2.51 2ka5A8 GLU 117 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.23 2ka5A8 ALA 118 H -0.44 0.28 -0.31 -0.55 8.40 7.38 2ka5A8 ALA 118 HA -1.79 0.14 0.59 -0.75 4.34 2.52 2ka5A8 ALA 118 HB3 -1.33 0.03 -0.00 -0.04 1.41 0.07 2ka5A8 MET 119 H -0.25 0.53 0.16 -0.55 8.47 8.36 2ka5A8 MET 119 HA 0.34 0.07 0.06 -0.75 4.52 4.24 2ka5A8 MET 119 HB2 0.02 0.08 0.03 -0.04 2.15 2.24 2ka5A8 MET 119 HB3 -0.01 0.01 -0.00 -0.04 2.03 1.99 2ka5A8 MET 119 HG2 0.16 0.02 -0.06 -0.04 2.63 2.70 2ka5A8 MET 119 HG3 0.08 -0.05 -0.09 -0.04 2.56 2.46 2ka5A8 MET 119 HE3 0.03 0.00 -0.11 -0.04 2.10 1.98 2ka5A8 GLU 120 H -0.08 0.11 -0.25 -0.55 8.60 7.83 2ka5A8 GLU 120 HA -0.03 0.20 0.64 -0.75 4.29 4.34 2ka5A8 GLU 120 HB2 -0.03 0.06 0.08 -0.04 2.09 2.16 2ka5A8 GLU 120 HB3 -0.02 -0.04 -0.08 -0.04 1.99 1.80 2ka5A8 GLU 120 HG2 -0.05 -0.02 -0.03 -0.04 2.34 2.20 2ka5A8 GLU 120 HG3 -0.06 0.04 -0.25 -0.04 2.34 2.03 2ka5A8 GLU 121 H -0.14 0.08 -0.50 -0.55 8.60 7.50 2ka5A8 GLU 121 HA -0.05 0.22 0.72 -0.75 4.29 4.43 2ka5A8 GLU 121 HB2 -0.14 -0.05 -0.11 -0.04 2.09 1.75 2ka5A8 GLU 121 HB3 -0.28 0.00 0.19 -0.04 1.99 1.86 2ka5A8 GLU 121 HG2 0.19 -0.03 -0.01 -0.04 2.34 2.45 2ka5A8 GLU 121 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2ka5A8 VAL 122 H -0.16 0.54 0.15 -0.55 8.24 8.22 2ka5A8 VAL 122 HA 0.02 -0.07 0.23 -0.75 4.13 3.56 2ka5A8 VAL 122 HB 0.12 0.05 0.12 -0.04 2.12 2.37 2ka5A8 VAL 122 HG13 0.19 0.03 -0.22 -0.04 0.97 0.93 2ka5A8 VAL 122 HG23 0.46 -0.01 -0.09 -0.04 0.95 1.26 2ka5A8 ARG 123 H -0.13 0.06 -0.73 -0.55 8.46 7.11 2ka5A8 ARG 123 HA -0.27 0.06 0.33 -0.75 4.34 3.71 2ka5A8 ARG 123 HB2 -0.10 0.06 -0.18 -0.04 1.90 1.64 2ka5A8 ARG 123 HB3 -0.09 0.02 0.01 -0.04 1.80 1.70 2ka5A8 ARG 123 HG2 -0.05 -0.00 -0.01 -0.04 1.67 1.57 2ka5A8 ARG 123 HG3 -0.04 0.03 -0.07 -0.04 1.67 1.55 2ka5A8 ARG 123 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2ka5A8 ARG 123 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2ka5A8 ARG 124 H -0.28 0.53 -0.37 -0.55 8.46 7.79 2ka5A8 ARG 124 HA -0.24 0.14 0.48 -0.75 4.34 3.98 2ka5A8 ARG 124 HB2 -0.05 -0.04 0.17 -0.04 1.90 1.94 2ka5A8 ARG 124 HB3 -0.08 0.06 -0.10 -0.04 1.80 1.64 2ka5A8 ARG 124 HG2 -0.07 0.08 -0.06 -0.04 1.67 1.58 2ka5A8 ARG 124 HG3 -0.04 -0.07 -0.02 -0.04 1.67 1.51 2ka5A8 ARG 124 HD2 -0.07 -0.02 -0.25 -0.04 3.22 2.84 2ka5A8 ARG 124 HD3 -0.09 0.05 -0.19 -0.04 3.22 2.95 2ka5A8 LYS 125 H -0.48 0.27 -0.15 -0.55 8.42 7.50 2ka5A8 LYS 125 HA 0.05 0.21 0.53 -0.75 4.32 4.36 2ka5A8 LYS 125 HB2 0.03 -0.08 -0.58 -0.04 1.87 1.20 2ka5A8 LYS 125 HB3 0.15 -0.03 -0.11 -0.04 1.79 1.76 2ka5A8 LYS 125 HG2 -0.01 0.10 -0.59 -0.04 1.46 0.92 2ka5A8 LYS 125 HG3 0.03 -0.12 -0.17 -0.04 1.46 1.16 2ka5A8 LYS 125 HD2 0.06 -0.06 -0.05 -0.04 1.69 1.60 2ka5A8 LYS 125 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 2ka5A8 LYS 125 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 2ka5A8 LYS 125 HE3 0.02 0.23 -0.05 -0.04 2.99 3.14