============================================================================= 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 -5.738 21.007 3.133 -99.200 -91.000 HIS 8 0.900 -5.760 12.344 -2.503 -99.200 -91.000 HIS 9 0.900 1.363 17.442 -3.273 -99.200 -91.000 HIS 10 0.900 -0.738 11.554 -6.614 -99.200 -91.000 HIS 11 0.900 5.953 16.002 -6.013 -99.200 -91.000 HIS 12 0.900 1.568 9.347 -12.106 -99.200 -91.000 PHE 14 1.000 11.193 7.357 -15.756 -99.200 -91.000 TYR 16 0.840 5.675 -0.452 -8.580 -99.200 -91.000 HIS 37 0.900 -1.436 3.943 7.869 -99.200 -91.000 PHE 39 1.000 7.624 2.825 1.440 -99.200 -91.000 TRP 42 1.040 3.003 0.025 -2.748 -99.200 -91.000 TRP6 42 1.020 5.182 0.994 -2.611 -99.200 -91.000 PHE 44 1.000 3.811 -6.756 5.305 -99.200 -91.000 PHE 47 1.000 5.986 -4.189 -4.961 -99.200 -91.000 TYR 52 0.840 7.410 -9.908 -7.431 -99.200 -91.000 PHE 56 1.000 17.813 -5.129 -5.630 -99.200 -91.000 PHE 68 1.000 5.469 6.479 10.078 -99.200 -91.000 PHE 86 1.000 20.167 -11.710 1.694 -99.200 -91.000 PHE 87 1.000 15.065 -2.948 1.562 -99.200 -91.000 TYR 112 0.840 24.227 -4.276 -3.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka5A16 MET 1 HA 0.01 -0.03 0.18 -0.75 4.52 3.92 2ka5A16 MET 1 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 2ka5A16 MET 1 HB3 0.01 -0.01 0.04 -0.04 2.03 2.03 2ka5A16 MET 1 HG2 0.04 0.03 0.05 -0.04 2.63 2.71 2ka5A16 MET 1 HG3 0.05 -0.13 0.01 -0.04 2.56 2.45 2ka5A16 MET 1 HE3 0.05 0.05 0.04 -0.04 2.10 2.20 2ka5A16 GLY 2 H 0.00 0.04 0.08 -0.55 8.43 8.00 2ka5A16 GLY 2 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 2ka5A16 GLY 2 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 2ka5A16 SER 3 H -0.01 0.12 0.11 -0.55 8.46 8.14 2ka5A16 SER 3 HA -0.03 -0.03 0.22 -0.75 4.49 3.90 2ka5A16 SER 3 HB2 -0.02 0.06 0.18 -0.04 3.95 4.13 2ka5A16 SER 3 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 2ka5A16 ASP 4 H -0.04 0.19 0.27 -0.55 8.40 8.27 2ka5A16 ASP 4 HA -0.05 0.05 0.36 -0.75 4.63 4.24 2ka5A16 ASP 4 HB2 -0.06 -0.09 0.17 -0.04 2.71 2.69 2ka5A16 ASP 4 HB3 -0.07 0.15 0.02 -0.04 2.70 2.76 2ka5A16 LYS 5 H -0.07 -0.03 -0.13 -0.55 8.42 7.64 2ka5A16 LYS 5 HA -0.14 0.01 0.21 -0.75 4.32 3.65 2ka5A16 LYS 5 HB2 -0.11 0.24 0.06 -0.04 1.87 2.03 2ka5A16 LYS 5 HB3 -0.43 -0.21 0.23 -0.04 1.79 1.34 2ka5A16 LYS 5 HG2 -0.08 -0.03 -0.11 -0.04 1.46 1.21 2ka5A16 LYS 5 HG3 -0.06 0.06 -0.03 -0.04 1.46 1.39 2ka5A16 LYS 5 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 2ka5A16 LYS 5 HD3 -0.35 -0.03 0.04 -0.04 1.68 1.29 2ka5A16 LYS 5 HE2 -0.12 -0.03 0.01 -0.04 2.99 2.82 2ka5A16 LYS 5 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2ka5A16 ILE 6 H -0.36 0.12 0.10 -0.55 8.25 7.55 2ka5A16 ILE 6 HA -0.05 0.18 0.54 -0.75 4.18 4.09 2ka5A16 ILE 6 HB -0.03 0.01 0.16 -0.04 1.89 1.99 2ka5A16 ILE 6 HG12 -0.16 -0.07 -0.07 -0.04 1.49 1.15 2ka5A16 ILE 6 HG13 -0.11 0.03 -0.11 -0.04 1.21 0.98 2ka5A16 ILE 6 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.66 2ka5A16 ILE 6 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 2ka5A16 HIS 7 H -0.08 0.17 0.01 -0.55 8.41 7.96 2ka5A16 HIS 7 HA 0.04 0.09 0.69 -0.75 4.63 4.69 2ka5A16 HIS 7 HB2 -0.00 0.02 0.17 -0.04 3.26 3.42 2ka5A16 HIS 7 HB3 0.02 0.08 0.04 -0.04 3.20 3.29 2ka5A16 HIS 7 HD2 -0.02 0.04 0.03 -0.04 6.97 6.99 2ka5A16 HIS 7 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.71 2ka5A16 HIS 8 H 0.21 0.22 0.17 -0.55 8.41 8.47 2ka5A16 HIS 8 HA 0.03 0.00 0.31 -0.75 4.63 4.22 2ka5A16 HIS 8 HB2 0.00 0.05 0.12 -0.04 3.26 3.39 2ka5A16 HIS 8 HB3 0.01 -0.02 0.18 -0.04 3.20 3.33 2ka5A16 HIS 8 HD2 -0.06 -0.01 -0.22 -0.04 6.97 6.63 2ka5A16 HIS 8 HE1 -0.12 -0.00 -0.04 -0.04 7.75 7.54 2ka5A16 HIS 9 H -0.01 0.28 0.28 -0.55 8.41 8.41 2ka5A16 HIS 9 HA 0.05 0.09 0.66 -0.75 4.63 4.68 2ka5A16 HIS 9 HB2 0.03 0.05 -0.11 -0.04 3.26 3.19 2ka5A16 HIS 9 HB3 0.02 0.04 0.03 -0.04 3.20 3.25 2ka5A16 HIS 9 HD2 -0.03 0.00 0.02 -0.04 6.97 6.92 2ka5A16 HIS 9 HE1 0.05 -0.04 -0.15 -0.04 7.75 7.57 2ka5A16 HIS 10 H -0.28 0.34 0.21 -0.55 8.41 8.12 2ka5A16 HIS 10 HA -0.17 0.08 0.37 -0.75 4.63 4.16 2ka5A16 HIS 10 HB2 -0.11 -0.03 0.21 -0.04 3.26 3.30 2ka5A16 HIS 10 HB3 -0.20 0.05 -0.01 -0.04 3.20 2.99 2ka5A16 HIS 10 HD2 -0.12 -0.03 0.01 -0.04 6.97 6.79 2ka5A16 HIS 10 HE1 -0.12 -0.01 -0.09 -0.04 7.75 7.49 2ka5A16 HIS 11 H 0.02 0.15 0.17 -0.55 8.41 8.20 2ka5A16 HIS 11 HA -0.23 0.19 0.79 -0.75 4.63 4.62 2ka5A16 HIS 11 HB2 -0.05 0.01 0.06 -0.04 3.26 3.24 2ka5A16 HIS 11 HB3 -0.06 -0.03 0.02 -0.04 3.20 3.09 2ka5A16 HIS 11 HD2 0.06 -0.07 -0.16 -0.04 6.97 6.76 2ka5A16 HIS 11 HE1 0.06 -0.00 -0.03 -0.04 7.75 7.74 2ka5A16 HIS 12 H -0.00 0.22 -0.03 -0.55 8.41 8.05 2ka5A16 HIS 12 HA -0.13 0.11 0.59 -0.75 4.63 4.45 2ka5A16 HIS 12 HB2 -0.37 0.04 -0.20 -0.04 3.26 2.68 2ka5A16 HIS 12 HB3 -0.15 -0.01 0.13 -0.04 3.20 3.13 2ka5A16 HIS 12 HD2 -0.05 0.00 0.10 -0.04 6.97 6.98 2ka5A16 HIS 12 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2ka5A16 MET 13 H 0.01 0.13 -0.00 -0.55 8.47 8.07 2ka5A16 MET 13 HA -0.15 0.20 0.55 -0.75 4.52 4.36 2ka5A16 MET 13 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2ka5A16 MET 13 HB3 0.02 -0.10 0.20 -0.04 2.03 2.11 2ka5A16 MET 13 HG2 0.03 0.02 0.03 -0.04 2.63 2.66 2ka5A16 MET 13 HG3 -0.02 0.15 0.04 -0.04 2.56 2.69 2ka5A16 MET 13 HE3 0.13 0.05 -0.04 -0.04 2.10 2.19 2ka5A16 PHE 14 H 0.07 0.08 0.10 -0.55 8.34 8.04 2ka5A16 PHE 14 HA -0.06 0.11 0.47 -0.75 4.62 4.39 2ka5A16 PHE 14 HB2 -0.00 -0.10 0.17 -0.04 3.15 3.18 2ka5A16 PHE 14 HB3 -0.00 0.09 0.04 -0.04 3.06 3.14 2ka5A16 PHE 14 HD2 -0.02 0.04 0.04 -0.04 7.28 7.30 2ka5A16 PHE 14 HE2 -0.02 0.00 0.01 -0.04 7.38 7.33 2ka5A16 PHE 14 HZ -0.02 -0.00 0.00 -0.04 7.32 7.26 2ka5A16 PRO 15 HA 0.17 0.10 0.61 -0.51 4.44 4.81 2ka5A16 PRO 15 HB2 0.19 -0.11 0.21 -0.04 2.28 2.52 2ka5A16 PRO 15 HB3 0.13 0.02 0.15 -0.04 2.02 2.28 2ka5A16 PRO 15 HG2 -0.11 0.21 -0.01 -0.04 2.03 2.08 2ka5A16 PRO 15 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 2ka5A16 PRO 15 HD2 0.11 0.04 0.19 -0.04 3.68 3.98 2ka5A16 PRO 15 HD3 -0.04 0.25 0.32 -0.04 3.65 4.14 2ka5A16 TYR 16 H 0.42 0.05 0.18 -0.55 8.29 8.39 2ka5A16 TYR 16 HA 0.10 0.04 0.73 -0.75 4.56 4.69 2ka5A16 TYR 16 HB2 0.04 0.07 0.02 -0.04 3.06 3.15 2ka5A16 TYR 16 HB3 0.33 -0.12 0.19 -0.04 2.98 3.35 2ka5A16 TYR 16 HD2 0.20 0.04 -0.16 -0.04 7.15 7.19 2ka5A16 TYR 16 HE2 0.28 0.02 -0.11 -0.04 6.85 7.00 2ka5A16 LYS 17 H 0.14 0.60 0.37 -0.55 8.42 8.97 2ka5A16 LYS 17 HA -0.08 0.20 0.74 -0.75 4.32 4.43 2ka5A16 LYS 17 HB2 -0.00 0.04 -0.04 -0.04 1.87 1.82 2ka5A16 LYS 17 HB3 0.02 -0.10 -0.11 -0.04 1.79 1.56 2ka5A16 LYS 17 HG2 -0.00 -0.05 0.08 -0.04 1.46 1.45 2ka5A16 LYS 17 HG3 -0.01 0.03 0.02 -0.04 1.46 1.45 2ka5A16 LYS 17 HD2 0.01 -0.11 -0.33 -0.04 1.69 1.22 2ka5A16 LYS 17 HD3 0.01 0.13 -0.13 -0.04 1.68 1.65 2ka5A16 LYS 17 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.83 2ka5A16 LYS 17 HE3 -0.00 -0.08 -0.07 -0.04 2.99 2.79 2ka5A16 ILE 18 H 0.02 0.36 0.15 -0.55 8.25 8.23 2ka5A16 ILE 18 HA -0.08 0.13 0.65 -0.75 4.18 4.12 2ka5A16 ILE 18 HB 0.05 0.02 0.08 -0.04 1.89 2.00 2ka5A16 ILE 18 HG12 -0.26 -0.03 -0.05 -0.04 1.49 1.11 2ka5A16 ILE 18 HG13 0.23 -0.12 -0.40 -0.04 1.21 0.88 2ka5A16 ILE 18 HG23 -0.01 0.06 -0.25 -0.04 0.93 0.68 2ka5A16 ILE 18 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 2ka5A16 VAL 19 H -0.01 0.58 0.07 -0.55 8.24 8.34 2ka5A16 VAL 19 HA 0.02 0.16 0.70 -0.75 4.13 4.26 2ka5A16 VAL 19 HB 0.03 -0.11 0.18 -0.04 2.12 2.17 2ka5A16 VAL 19 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.88 2ka5A16 VAL 19 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 2ka5A16 ASP 20 H 0.03 0.05 0.08 -0.55 8.40 8.01 2ka5A16 ASP 20 HA 0.03 0.11 0.47 -0.75 4.63 4.48 2ka5A16 ASP 20 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 2ka5A16 ASP 20 HB3 0.02 -0.14 0.18 -0.04 2.70 2.72 2ka5A16 ASP 21 H 0.02 0.02 0.02 -0.55 8.40 7.91 2ka5A16 ASP 21 HA 0.14 0.28 0.67 -0.75 4.63 4.97 2ka5A16 ASP 21 HB2 -0.09 0.11 0.08 -0.04 2.71 2.77 2ka5A16 ASP 21 HB3 -0.02 -0.06 -0.17 -0.04 2.70 2.41 2ka5A16 VAL 22 H 0.01 -0.05 -0.07 -0.55 8.24 7.58 2ka5A16 VAL 22 HA -0.14 0.38 0.94 -0.75 4.13 4.56 2ka5A16 VAL 22 HB -0.12 -0.13 -0.03 -0.04 2.12 1.80 2ka5A16 VAL 22 HG13 -1.03 0.04 -0.29 -0.04 0.97 -0.35 2ka5A16 VAL 22 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 2ka5A16 VAL 23 H -0.34 0.71 0.37 -0.55 8.24 8.43 2ka5A16 VAL 23 HA -0.35 0.18 0.89 -0.75 4.13 4.09 2ka5A16 VAL 23 HB -0.69 -0.10 0.21 -0.04 2.12 1.50 2ka5A16 VAL 23 HG13 -1.54 -0.01 -0.04 -0.04 0.97 -0.66 2ka5A16 VAL 23 HG23 -0.86 0.05 0.02 -0.04 0.95 0.11 2ka5A16 ILE 24 H -0.13 0.89 0.18 -0.55 8.25 8.64 2ka5A16 ILE 24 HA 0.05 0.10 0.71 -0.75 4.18 4.29 2ka5A16 ILE 24 HB 0.04 -0.03 0.03 -0.04 1.89 1.89 2ka5A16 ILE 24 HG12 0.13 -0.06 -0.17 -0.04 1.49 1.35 2ka5A16 ILE 24 HG13 0.28 0.06 -0.23 -0.04 1.21 1.29 2ka5A16 ILE 24 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.75 2ka5A16 ILE 24 HD13 0.01 -0.01 -0.53 -0.04 0.88 0.30 2ka5A16 LEU 25 H -0.03 0.61 0.16 -0.55 8.37 8.56 2ka5A16 LEU 25 HA 0.24 -0.00 0.73 -0.75 4.35 4.57 2ka5A16 LEU 25 HB2 0.09 0.07 0.29 -0.04 1.64 2.06 2ka5A16 LEU 25 HB3 0.29 -0.04 0.02 -0.04 1.64 1.86 2ka5A16 LEU 25 HG -0.25 -0.01 0.02 -0.04 1.64 1.36 2ka5A16 LEU 25 HD13 -0.34 -0.00 -0.04 -0.04 0.93 0.51 2ka5A16 LEU 25 HD23 -0.54 -0.00 0.01 -0.04 0.89 0.32 2ka5A16 MET 26 H 0.25 0.19 -0.05 -0.55 8.47 8.32 2ka5A16 MET 26 HA 0.14 0.02 0.61 -0.75 4.52 4.53 2ka5A16 MET 26 HB2 0.14 0.20 -0.17 -0.04 2.15 2.27 2ka5A16 MET 26 HB3 0.09 -0.06 -0.05 -0.04 2.03 1.97 2ka5A16 MET 26 HG2 0.09 -0.10 -0.34 -0.04 2.63 2.23 2ka5A16 MET 26 HG3 0.09 0.13 -0.06 -0.04 2.56 2.68 2ka5A16 MET 26 HE3 -0.03 0.02 -0.08 -0.04 2.10 1.97 2ka5A16 PRO 27 HA 0.19 0.09 0.45 -0.51 4.44 4.66 2ka5A16 PRO 27 HB2 0.14 -0.15 -0.09 -0.04 2.28 2.15 2ka5A16 PRO 27 HB3 0.28 0.07 -0.05 -0.04 2.02 2.28 2ka5A16 PRO 27 HG2 0.13 -0.09 0.13 -0.04 2.03 2.17 2ka5A16 PRO 27 HG3 0.21 0.08 0.06 -0.04 2.03 2.34 2ka5A16 PRO 27 HD2 0.15 0.04 0.15 -0.04 3.68 3.97 2ka5A16 PRO 27 HD3 0.22 0.25 -0.06 -0.04 3.65 4.02 2ka5A16 ASN 28 H 0.10 0.25 0.07 -0.55 8.53 8.39 2ka5A16 ASN 28 HA 0.03 0.14 0.54 -0.75 4.76 4.71 2ka5A16 ASN 28 HB2 0.01 0.05 0.02 -0.04 2.88 2.92 2ka5A16 ASN 28 HB3 0.07 0.12 -0.06 -0.04 2.79 2.88 2ka5A16 ASN 28 HD21 -0.01 0.03 0.10 -0.04 7.03 7.10 2ka5A16 ASN 28 HD22 0.06 0.08 -0.12 -0.04 7.74 7.72 2ka5A16 LYS 29 H 0.01 0.33 -0.28 -0.55 8.42 7.92 2ka5A16 LYS 29 HA -0.01 -0.05 0.33 -0.75 4.32 3.83 2ka5A16 LYS 29 HB2 -0.23 0.08 0.15 -0.04 1.87 1.84 2ka5A16 LYS 29 HB3 -0.07 -0.04 0.19 -0.04 1.79 1.83 2ka5A16 LYS 29 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 2ka5A16 LYS 29 HG3 -0.06 0.21 -0.03 -0.04 1.46 1.54 2ka5A16 LYS 29 HD2 -0.51 0.07 -0.16 -0.04 1.69 1.05 2ka5A16 LYS 29 HD3 -0.19 -0.01 -0.07 -0.04 1.68 1.37 2ka5A16 LYS 29 HE2 -0.06 -0.32 -0.48 -0.04 2.99 2.08 2ka5A16 LYS 29 HE3 -0.10 -0.04 -0.13 -0.04 2.99 2.69 2ka5A16 GLU 30 H 0.03 -0.03 -0.69 -0.55 8.60 7.37 2ka5A16 GLU 30 HA 0.02 0.22 0.34 -0.75 4.29 4.11 2ka5A16 GLU 30 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 2ka5A16 GLU 30 HB3 0.03 0.16 -0.11 -0.04 1.99 2.02 2ka5A16 GLU 30 HG2 0.10 -0.18 -0.12 -0.04 2.34 2.09 2ka5A16 GLU 30 HG3 0.09 0.04 -0.15 -0.04 2.34 2.28 2ka5A16 LEU 31 H 0.01 0.16 -0.55 -0.55 8.37 7.45 2ka5A16 LEU 31 HA -0.10 0.14 0.67 -0.75 4.35 4.30 2ka5A16 LEU 31 HB2 -0.02 0.06 0.14 -0.04 1.64 1.79 2ka5A16 LEU 31 HB3 -0.10 -0.10 0.12 -0.04 1.64 1.51 2ka5A16 LEU 31 HG -0.19 0.01 -0.02 -0.04 1.64 1.40 2ka5A16 LEU 31 HD13 0.15 -0.00 -0.17 -0.04 0.93 0.86 2ka5A16 LEU 31 HD23 0.07 0.00 -0.06 -0.04 0.89 0.87 2ka5A16 ASN 32 H -0.03 0.52 -0.10 -0.55 8.53 8.37 2ka5A16 ASN 32 HA -0.03 0.21 0.77 -0.75 4.76 4.95 2ka5A16 ASN 32 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 2ka5A16 ASN 32 HB3 0.02 0.13 0.02 -0.04 2.79 2.93 2ka5A16 ASN 32 HD21 0.01 0.17 0.06 -0.04 7.03 7.23 2ka5A16 ASN 32 HD22 -0.01 0.04 0.07 -0.04 7.74 7.81 2ka5A16 ILE 33 H -0.10 0.33 0.14 -0.55 8.25 8.07 2ka5A16 ILE 33 HA -0.34 -0.02 0.36 -0.75 4.18 3.43 2ka5A16 ILE 33 HB -0.38 -0.00 0.11 -0.04 1.89 1.58 2ka5A16 ILE 33 HG12 -0.47 0.09 0.02 -0.04 1.49 1.09 2ka5A16 ILE 33 HG13 -0.35 0.06 -0.10 -0.04 1.21 0.78 2ka5A16 ILE 33 HG23 -0.15 0.05 0.10 -0.04 0.93 0.89 2ka5A16 ILE 33 HD13 -1.48 -0.04 0.03 -0.04 0.88 -0.65 2ka5A16 GLU 34 H -0.10 0.17 -0.20 -0.55 8.60 7.93 2ka5A16 GLU 34 HA -0.05 0.10 0.29 -0.75 4.29 3.87 2ka5A16 GLU 34 HB2 -0.05 0.05 -0.07 -0.04 2.09 1.98 2ka5A16 GLU 34 HB3 -0.04 0.06 0.10 -0.04 1.99 2.07 2ka5A16 GLU 34 HG2 -0.06 0.06 0.02 -0.04 2.34 2.31 2ka5A16 GLU 34 HG3 -0.06 -0.13 0.06 -0.04 2.34 2.16 2ka5A16 ASN 35 H -0.06 0.20 -0.66 -0.55 8.53 7.47 2ka5A16 ASN 35 HA -0.01 0.16 0.74 -0.75 4.76 4.90 2ka5A16 ASN 35 HB2 -0.05 0.03 0.08 -0.04 2.88 2.90 2ka5A16 ASN 35 HB3 -0.02 0.05 0.14 -0.04 2.79 2.92 2ka5A16 ASN 35 HD21 0.16 -0.00 -0.06 -0.04 7.03 7.09 2ka5A16 ASN 35 HD22 -0.38 -0.00 -0.02 -0.04 7.74 7.29 2ka5A16 ALA 36 H -0.07 0.42 0.16 -0.55 8.40 8.36 2ka5A16 ALA 36 HA -0.10 0.05 0.44 -0.75 4.34 3.98 2ka5A16 ALA 36 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 2ka5A16 HIS 37 H -0.02 0.67 0.06 -0.55 8.41 8.58 2ka5A16 HIS 37 HA 0.21 0.07 0.50 -0.75 4.63 4.65 2ka5A16 HIS 37 HB2 -0.13 -0.01 0.08 -0.04 3.26 3.17 2ka5A16 HIS 37 HB3 -0.08 0.04 0.06 -0.04 3.20 3.18 2ka5A16 HIS 37 HD2 0.08 -0.01 0.02 -0.04 6.97 7.02 2ka5A16 HIS 37 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.67 2ka5A16 LEU 38 H 0.03 0.11 -0.50 -0.55 8.37 7.47 2ka5A16 LEU 38 HA -0.21 0.06 0.38 -0.75 4.35 3.83 2ka5A16 LEU 38 HB2 0.04 0.14 0.05 -0.04 1.64 1.84 2ka5A16 LEU 38 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 2ka5A16 LEU 38 HG 0.03 0.04 0.00 -0.04 1.64 1.67 2ka5A16 LEU 38 HD13 -0.03 -0.00 0.09 -0.04 0.93 0.95 2ka5A16 LEU 38 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 2ka5A16 PHE 39 H 0.29 0.35 -0.39 -0.55 8.34 8.04 2ka5A16 PHE 39 HA 0.44 -0.02 0.13 -0.75 4.62 4.41 2ka5A16 PHE 39 HB2 0.18 0.03 0.25 -0.04 3.15 3.57 2ka5A16 PHE 39 HB3 0.18 0.04 0.02 -0.04 3.06 3.25 2ka5A16 PHE 39 HD2 0.17 0.07 -0.10 -0.04 7.28 7.37 2ka5A16 PHE 39 HE2 0.17 0.00 -0.08 -0.04 7.38 7.43 2ka5A16 PHE 39 HZ 0.28 -0.01 -0.06 -0.04 7.32 7.48 2ka5A16 LYS 40 H 0.16 0.28 -0.27 -0.55 8.42 8.03 2ka5A16 LYS 40 HA 0.02 0.05 0.55 -0.75 4.32 4.19 2ka5A16 LYS 40 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 2ka5A16 LYS 40 HB3 -0.18 0.04 0.10 -0.04 1.79 1.71 2ka5A16 LYS 40 HG2 -1.44 -0.01 -0.24 -0.04 1.46 -0.27 2ka5A16 LYS 40 HG3 -0.53 0.01 -0.02 -0.04 1.46 0.88 2ka5A16 LYS 40 HD2 -0.17 0.01 -0.01 -0.04 1.69 1.48 2ka5A16 LYS 40 HD3 -0.31 0.00 -0.01 -0.04 1.68 1.32 2ka5A16 LYS 40 HE2 -0.86 -0.01 -0.06 -0.04 2.99 2.02 2ka5A16 LYS 40 HE3 -0.20 0.02 -0.03 -0.04 2.99 2.74 2ka5A16 LYS 41 H -0.13 0.22 -0.09 -0.55 8.42 7.86 2ka5A16 LYS 41 HA -0.20 0.00 0.32 -0.75 4.32 3.68 2ka5A16 LYS 41 HB2 -0.14 0.01 0.17 -0.04 1.87 1.86 2ka5A16 LYS 41 HB3 -0.03 0.03 0.07 -0.04 1.79 1.81 2ka5A16 LYS 41 HG2 -0.10 -0.01 0.06 -0.04 1.46 1.37 2ka5A16 LYS 41 HG3 -0.08 0.01 0.03 -0.04 1.46 1.38 2ka5A16 LYS 41 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 2ka5A16 LYS 41 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2ka5A16 LYS 41 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 2ka5A16 LYS 41 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2ka5A16 TRP 42 H 0.19 0.70 -0.17 -0.55 7.97 8.13 2ka5A16 TRP 42 HA -0.14 0.05 0.41 -0.75 4.62 4.18 2ka5A16 TRP 42 HB2 -0.07 -0.01 -0.01 -0.04 3.23 3.10 2ka5A16 TRP 42 HB3 -0.09 0.02 -0.03 -0.04 3.23 3.09 2ka5A16 TRP 42 HD1 -0.21 0.03 -0.05 -0.04 7.22 6.94 2ka5A16 TRP 42 HE1 -0.28 0.03 -0.07 -0.04 10.20 9.84 2ka5A16 TRP 42 HE3 -0.49 0.03 0.02 -0.04 7.59 7.11 2ka5A16 TRP 42 HZ2 -0.13 -0.02 -0.03 -0.04 7.44 7.23 2ka5A16 TRP 42 HZ3 -1.51 -0.03 -0.03 -0.04 7.13 5.52 2ka5A16 TRP 42 HH2 -0.06 -0.09 -0.03 -0.04 7.19 6.97 2ka5A16 VAL 43 H -0.11 0.59 0.04 -0.55 8.24 8.21 2ka5A16 VAL 43 HA -0.71 -0.04 0.26 -0.75 4.13 2.88 2ka5A16 VAL 43 HB -0.12 0.17 0.20 -0.04 2.12 2.33 2ka5A16 VAL 43 HG13 -0.21 -0.02 -0.04 -0.04 0.97 0.66 2ka5A16 VAL 43 HG23 -0.83 -0.02 0.05 -0.04 0.95 0.12 2ka5A16 PHE 44 H 0.18 0.68 -0.36 -0.55 8.34 8.29 2ka5A16 PHE 44 HA -0.11 -0.03 0.58 -0.75 4.62 4.31 2ka5A16 PHE 44 HB2 -0.06 0.15 0.14 -0.04 3.15 3.34 2ka5A16 PHE 44 HB3 -0.06 -0.01 0.04 -0.04 3.06 2.98 2ka5A16 PHE 44 HD2 -0.05 -0.00 -0.00 -0.04 7.28 7.19 2ka5A16 PHE 44 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.29 2ka5A16 PHE 44 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2ka5A16 ASP 45 H 0.05 0.66 0.15 -0.55 8.40 8.72 2ka5A16 ASP 45 HA -0.03 0.00 0.21 -0.75 4.63 4.06 2ka5A16 ASP 45 HB2 -0.01 0.13 0.13 -0.04 2.71 2.92 2ka5A16 ASP 45 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.67 2ka5A16 GLU 46 H -0.43 0.62 -0.28 -0.55 8.60 7.95 2ka5A16 GLU 46 HA -0.43 0.11 0.70 -0.75 4.29 3.91 2ka5A16 GLU 46 HB2 -0.77 -0.00 -0.00 -0.04 2.09 1.28 2ka5A16 GLU 46 HB3 -2.47 -0.05 -0.09 -0.04 1.99 -0.66 2ka5A16 GLU 46 HG2 -0.98 -0.09 -0.08 -0.04 2.34 1.15 2ka5A16 GLU 46 HG3 -0.86 0.03 0.02 -0.04 2.34 1.49 2ka5A16 PHE 47 H -0.44 0.27 -0.17 -0.55 8.34 7.44 2ka5A16 PHE 47 HA -0.11 0.18 0.82 -0.75 4.62 4.76 2ka5A16 PHE 47 HB2 -0.34 0.10 0.15 -0.04 3.15 3.01 2ka5A16 PHE 47 HB3 -0.37 -0.04 -0.02 -0.04 3.06 2.59 2ka5A16 PHE 47 HD2 -0.71 0.08 -0.04 -0.04 7.28 6.57 2ka5A16 PHE 47 HE2 -1.22 -0.02 -0.12 -0.04 7.38 5.98 2ka5A16 PHE 47 HZ -1.52 -0.05 -0.11 -0.04 7.32 5.60 2ka5A16 LEU 48 H -0.05 0.56 0.44 -0.55 8.37 8.78 2ka5A16 LEU 48 HA -0.03 0.28 0.42 -0.75 4.35 4.26 2ka5A16 LEU 48 HB2 -0.28 -0.11 0.27 -0.04 1.64 1.48 2ka5A16 LEU 48 HB3 -0.26 0.05 0.07 -0.04 1.64 1.45 2ka5A16 LEU 48 HG -0.15 0.10 -0.09 -0.04 1.64 1.45 2ka5A16 LEU 48 HD13 -0.43 -0.01 -0.06 -0.04 0.93 0.39 2ka5A16 LEU 48 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.65 2ka5A16 ASN 49 H -0.07 0.61 0.07 -0.55 8.53 8.59 2ka5A16 ASN 49 HA -0.05 0.07 0.45 -0.75 4.76 4.47 2ka5A16 ASN 49 HB2 -0.01 0.05 -0.18 -0.04 2.88 2.69 2ka5A16 ASN 49 HB3 -0.01 0.00 0.03 -0.04 2.79 2.78 2ka5A16 ASN 49 HD21 0.06 0.01 -0.09 -0.04 7.03 6.98 2ka5A16 ASN 49 HD22 0.16 -0.02 -0.05 -0.04 7.74 7.78 2ka5A16 LYS 50 H 0.02 0.17 -1.05 -0.55 8.42 7.00 2ka5A16 LYS 50 HA 0.02 0.07 0.64 -0.75 4.32 4.30 2ka5A16 LYS 50 HB2 0.05 -0.11 -0.37 -0.04 1.87 1.39 2ka5A16 LYS 50 HB3 0.34 -0.03 -0.00 -0.04 1.79 2.05 2ka5A16 LYS 50 HG2 0.05 -0.05 0.05 -0.04 1.46 1.46 2ka5A16 LYS 50 HG3 -0.01 0.07 -0.13 -0.04 1.46 1.34 2ka5A16 LYS 50 HD2 0.20 0.13 0.10 -0.04 1.69 2.07 2ka5A16 LYS 50 HD3 0.27 -0.06 0.05 -0.04 1.68 1.89 2ka5A16 LYS 50 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2ka5A16 LYS 50 HE3 0.10 -0.05 0.04 -0.04 2.99 3.03 2ka5A16 GLY 51 H -0.00 0.45 -0.19 -0.55 8.43 8.14 2ka5A16 GLY 51 HA2 -0.07 0.02 0.29 -0.51 4.01 3.74 2ka5A16 GLY 51 HA3 -0.11 0.04 0.51 -0.51 4.01 3.94 2ka5A16 TYR 52 H 0.15 0.51 0.01 -0.55 8.29 8.40 2ka5A16 TYR 52 HA -0.05 0.10 0.68 -0.75 4.56 4.53 2ka5A16 TYR 52 HB2 -0.01 -0.08 -0.16 -0.04 3.06 2.77 2ka5A16 TYR 52 HB3 -0.11 -0.10 -0.02 -0.04 2.98 2.71 2ka5A16 TYR 52 HD2 -0.03 0.17 -0.02 -0.04 7.15 7.23 2ka5A16 TYR 52 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 2ka5A16 ASN 53 H 0.01 0.18 0.21 -0.55 8.53 8.38 2ka5A16 ASN 53 HA -0.02 0.12 0.67 -0.75 4.76 4.78 2ka5A16 ASN 53 HB2 -0.02 0.00 0.02 -0.04 2.88 2.84 2ka5A16 ASN 53 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 2ka5A16 ASN 53 HD21 -0.04 -0.11 -0.15 -0.04 7.03 6.69 2ka5A16 ASN 53 HD22 -0.05 0.03 -0.20 -0.04 7.74 7.48 2ka5A16 LYS 54 H -0.02 0.17 0.06 -0.55 8.42 8.08 2ka5A16 LYS 54 HA -0.03 0.40 0.81 -0.75 4.32 4.74 2ka5A16 LYS 54 HB2 -0.08 0.03 0.02 -0.04 1.87 1.81 2ka5A16 LYS 54 HB3 -0.28 -0.10 -0.01 -0.04 1.79 1.36 2ka5A16 LYS 54 HG2 0.02 -0.08 -0.06 -0.04 1.46 1.30 2ka5A16 LYS 54 HG3 0.07 0.21 0.17 -0.04 1.46 1.87 2ka5A16 LYS 54 HD2 -0.02 -0.10 -0.11 -0.04 1.69 1.42 2ka5A16 LYS 54 HD3 0.02 0.04 -0.09 -0.04 1.68 1.61 2ka5A16 LYS 54 HE2 0.02 0.16 -0.10 -0.04 2.99 3.03 2ka5A16 LYS 54 HE3 -0.01 -0.20 -0.35 -0.04 2.99 2.39 2ka5A16 ILE 55 H -0.10 0.51 0.34 -0.55 8.25 8.45 2ka5A16 ILE 55 HA -0.41 0.11 0.90 -0.75 4.18 4.03 2ka5A16 ILE 55 HB -0.34 0.02 0.04 -0.04 1.89 1.57 2ka5A16 ILE 55 HG12 -0.41 0.01 -0.06 -0.04 1.49 0.99 2ka5A16 ILE 55 HG13 -0.57 -0.02 0.01 -0.04 1.21 0.59 2ka5A16 ILE 55 HG23 -0.43 -0.03 -0.14 -0.04 0.93 0.29 2ka5A16 ILE 55 HD13 -0.19 0.06 -0.36 -0.04 0.88 0.34 2ka5A16 PHE 56 H -0.17 0.39 0.23 -0.55 8.34 8.23 2ka5A16 PHE 56 HA 0.32 0.33 0.76 -0.75 4.62 5.27 2ka5A16 PHE 56 HB2 0.03 -0.07 0.03 -0.04 3.15 3.10 2ka5A16 PHE 56 HB3 0.09 0.00 -0.08 -0.04 3.06 3.03 2ka5A16 PHE 56 HD2 0.07 -0.01 0.01 -0.04 7.28 7.31 2ka5A16 PHE 56 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.14 2ka5A16 PHE 56 HZ -0.08 0.04 -0.32 -0.04 7.32 6.92 2ka5A16 LEU 57 H 0.42 0.48 0.36 -0.55 8.37 9.08 2ka5A16 LEU 57 HA 0.25 0.20 0.91 -0.75 4.35 4.96 2ka5A16 LEU 57 HB2 0.54 0.01 0.01 -0.04 1.64 2.15 2ka5A16 LEU 57 HB3 0.31 -0.06 0.16 -0.04 1.64 2.01 2ka5A16 LEU 57 HG 0.20 0.08 -0.30 -0.04 1.64 1.58 2ka5A16 LEU 57 HD13 0.30 0.00 0.06 -0.04 0.93 1.25 2ka5A16 LEU 57 HD23 0.26 -0.03 -0.07 -0.04 0.89 1.01 2ka5A16 VAL 58 H 0.18 0.73 0.32 -0.55 8.24 8.91 2ka5A16 VAL 58 HA 0.10 0.23 0.97 -0.75 4.13 4.68 2ka5A16 VAL 58 HB 0.07 0.00 0.02 -0.04 2.12 2.17 2ka5A16 VAL 58 HG13 0.11 0.05 -0.33 -0.04 0.97 0.75 2ka5A16 VAL 58 HG23 0.07 -0.05 -0.02 -0.04 0.95 0.91 2ka5A16 LEU 59 H 0.06 0.48 0.25 -0.55 8.37 8.62 2ka5A16 LEU 59 HA 0.08 0.10 0.81 -0.75 4.35 4.58 2ka5A16 LEU 59 HB2 0.05 0.23 -0.13 -0.04 1.64 1.75 2ka5A16 LEU 59 HB3 0.05 -0.09 0.14 -0.04 1.64 1.69 2ka5A16 LEU 59 HG 0.09 -0.01 -0.65 -0.04 1.64 1.04 2ka5A16 LEU 59 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 2ka5A16 LEU 59 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 2ka5A16 SER 60 H 0.05 0.02 0.10 -0.55 8.46 8.08 2ka5A16 SER 60 HA 0.03 0.15 0.54 -0.75 4.49 4.46 2ka5A16 SER 60 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 2ka5A16 SER 60 HB3 0.02 0.04 0.00 -0.04 3.93 3.96 2ka5A16 ASP 61 H 0.05 0.03 0.01 -0.55 8.40 7.95 2ka5A16 ASP 61 HA 0.03 0.17 0.66 -0.75 4.63 4.73 2ka5A16 ASP 61 HB2 0.06 0.06 -0.09 -0.04 2.71 2.70 2ka5A16 ASP 61 HB3 0.04 -0.06 0.02 -0.04 2.70 2.65 2ka5A16 VAL 62 H 0.05 0.01 -0.17 -0.55 8.24 7.57 2ka5A16 VAL 62 HA 0.01 0.04 0.73 -0.75 4.13 4.16 2ka5A16 VAL 62 HB 0.05 -0.01 0.08 -0.04 2.12 2.21 2ka5A16 VAL 62 HG13 0.06 0.00 -0.14 -0.04 0.97 0.85 2ka5A16 VAL 62 HG23 0.03 -0.03 0.02 -0.04 0.95 0.92 2ka5A16 GLU 63 H 0.01 -0.00 0.19 -0.55 8.60 8.25 2ka5A16 GLU 63 HA 0.02 0.22 0.82 -0.75 4.29 4.60 2ka5A16 GLU 63 HB2 0.01 0.07 -0.04 -0.04 2.09 2.09 2ka5A16 GLU 63 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 2ka5A16 GLU 63 HG2 0.01 -0.01 -0.17 -0.04 2.34 2.13 2ka5A16 GLU 63 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2ka5A16 SER 64 H 0.02 0.10 0.23 -0.55 8.46 8.26 2ka5A16 SER 64 HA 0.02 0.12 0.44 -0.75 4.49 4.32 2ka5A16 SER 64 HB2 0.01 -0.02 -0.32 -0.04 3.95 3.58 2ka5A16 SER 64 HB3 0.02 0.05 -0.05 -0.04 3.93 3.91 2ka5A16 ILE 65 H 0.02 0.27 0.19 -0.55 8.25 8.18 2ka5A16 ILE 65 HA 0.02 0.17 0.81 -0.75 4.18 4.43 2ka5A16 ILE 65 HB 0.03 0.03 -0.20 -0.04 1.89 1.72 2ka5A16 ILE 65 HG12 0.03 -0.05 -0.01 -0.04 1.49 1.41 2ka5A16 ILE 65 HG13 0.00 -0.01 0.10 -0.04 1.21 1.26 2ka5A16 ILE 65 HG23 0.03 0.03 -0.05 -0.04 0.93 0.90 2ka5A16 ILE 65 HD13 0.03 0.03 -0.18 -0.04 0.88 0.71 2ka5A16 ASP 66 H 0.03 0.05 0.20 -0.55 8.40 8.14 2ka5A16 ASP 66 HA 0.03 0.28 0.49 -0.75 4.63 4.68 2ka5A16 ASP 66 HB2 0.03 0.13 0.10 -0.04 2.71 2.93 2ka5A16 ASP 66 HB3 0.09 -0.22 0.10 -0.04 2.70 2.62 2ka5A16 SER 67 H 0.05 0.26 0.13 -0.55 8.46 8.36 2ka5A16 SER 67 HA 0.03 0.12 0.49 -0.75 4.49 4.37 2ka5A16 SER 67 HB2 0.05 0.02 0.15 -0.04 3.95 4.12 2ka5A16 SER 67 HB3 0.04 0.06 0.22 -0.04 3.93 4.21 2ka5A16 PHE 68 H 0.12 0.26 -1.07 -0.55 8.34 7.10 2ka5A16 PHE 68 HA 0.00 0.26 0.57 -0.75 4.62 4.70 2ka5A16 PHE 68 HB2 -0.01 0.13 -0.08 -0.04 3.15 3.16 2ka5A16 PHE 68 HB3 -0.02 -0.18 0.06 -0.04 3.06 2.88 2ka5A16 PHE 68 HD2 -0.02 -0.03 -0.11 -0.04 7.28 7.09 2ka5A16 PHE 68 HE2 0.03 0.08 -0.26 -0.04 7.38 7.18 2ka5A16 PHE 68 HZ 0.08 0.06 -0.08 -0.04 7.32 7.34 2ka5A16 SER 69 H 0.25 0.14 0.08 -0.55 8.46 8.39 2ka5A16 SER 69 HA 0.08 0.14 0.16 -0.75 4.49 4.12 2ka5A16 SER 69 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 2ka5A16 SER 69 HB3 -0.12 0.07 0.09 -0.04 3.93 3.92 2ka5A16 LEU 70 H 0.03 0.37 -0.11 -0.55 8.37 8.12 2ka5A16 LEU 70 HA 0.04 0.03 0.40 -0.75 4.35 4.07 2ka5A16 LEU 70 HB2 0.02 0.04 0.00 -0.04 1.64 1.67 2ka5A16 LEU 70 HB3 0.01 0.02 0.00 -0.04 1.64 1.64 2ka5A16 LEU 70 HG 0.01 0.07 -0.14 -0.04 1.64 1.55 2ka5A16 LEU 70 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 2ka5A16 LEU 70 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 2ka5A16 GLY 71 H -0.06 0.27 -0.45 -0.55 8.43 7.65 2ka5A16 GLY 71 HA2 -0.02 0.13 0.59 -0.51 4.01 4.20 2ka5A16 GLY 71 HA3 -0.09 0.09 0.24 -0.51 4.01 3.75 2ka5A16 VAL 72 H -0.03 0.31 -0.26 -0.55 8.24 7.70 2ka5A16 VAL 72 HA 0.01 0.18 0.83 -0.75 4.13 4.40 2ka5A16 VAL 72 HB -0.04 -0.02 -0.01 -0.04 2.12 2.01 2ka5A16 VAL 72 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 2ka5A16 VAL 72 HG23 0.16 0.06 0.03 -0.04 0.95 1.16 2ka5A16 ILE 73 H 0.09 0.51 0.04 -0.55 8.25 8.33 2ka5A16 ILE 73 HA 0.28 0.04 0.36 -0.75 4.18 4.11 2ka5A16 ILE 73 HB 0.13 0.15 0.16 -0.04 1.89 2.29 2ka5A16 ILE 73 HG12 0.18 -0.03 -0.04 -0.04 1.49 1.56 2ka5A16 ILE 73 HG13 0.36 0.01 -0.02 -0.04 1.21 1.51 2ka5A16 ILE 73 HG23 0.28 0.01 -0.13 -0.04 0.93 1.04 2ka5A16 ILE 73 HD13 0.18 0.01 -0.05 -0.04 0.88 0.98 2ka5A16 VAL 74 H 0.10 0.28 -0.15 -0.55 8.24 7.92 2ka5A16 VAL 74 HA 0.14 0.07 0.38 -0.75 4.13 3.96 2ka5A16 VAL 74 HB 0.04 0.02 0.05 -0.04 2.12 2.20 2ka5A16 VAL 74 HG13 0.04 0.02 -0.10 -0.04 0.97 0.88 2ka5A16 VAL 74 HG23 0.04 0.04 0.05 -0.04 0.95 1.04 2ka5A16 ASN 75 H 0.08 0.14 -0.61 -0.55 8.53 7.59 2ka5A16 ASN 75 HA 0.06 0.03 0.30 -0.75 4.76 4.40 2ka5A16 ASN 75 HB2 0.04 0.12 0.16 -0.04 2.88 3.16 2ka5A16 ASN 75 HB3 0.10 0.08 0.00 -0.04 2.79 2.93 2ka5A16 ASN 75 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 2ka5A16 ASN 75 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 2ka5A16 ILE 76 H 0.13 0.47 -0.33 -0.55 8.25 7.97 2ka5A16 ILE 76 HA 0.09 0.03 0.53 -0.75 4.18 4.07 2ka5A16 ILE 76 HB -0.00 0.17 0.11 -0.04 1.89 2.13 2ka5A16 ILE 76 HG12 0.13 -0.02 -0.02 -0.04 1.49 1.53 2ka5A16 ILE 76 HG13 0.17 0.09 -0.04 -0.04 1.21 1.39 2ka5A16 ILE 76 HG23 -0.33 -0.02 -0.11 -0.04 0.93 0.43 2ka5A16 ILE 76 HD13 0.13 -0.03 -0.13 -0.04 0.88 0.80 2ka5A16 LEU 77 H 0.18 0.37 -0.28 -0.55 8.37 8.10 2ka5A16 LEU 77 HA 0.23 -0.01 0.40 -0.75 4.35 4.22 2ka5A16 LEU 77 HB2 0.37 -0.05 0.03 -0.04 1.64 1.94 2ka5A16 LEU 77 HB3 0.14 0.13 0.16 -0.04 1.64 2.02 2ka5A16 LEU 77 HG 0.02 0.04 -0.10 -0.04 1.64 1.57 2ka5A16 LEU 77 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.71 2ka5A16 LEU 77 HD23 0.03 -0.03 0.04 -0.04 0.89 0.89 2ka5A16 LYS 78 H 0.07 0.56 -0.07 -0.55 8.42 8.42 2ka5A16 LYS 78 HA 0.01 0.04 0.31 -0.75 4.32 3.92 2ka5A16 LYS 78 HB2 0.05 0.08 0.11 -0.04 1.87 2.06 2ka5A16 LYS 78 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 2ka5A16 LYS 78 HG2 0.02 -0.01 0.00 -0.04 1.46 1.44 2ka5A16 LYS 78 HG3 0.04 0.16 -0.05 -0.04 1.46 1.57 2ka5A16 LYS 78 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.59 2ka5A16 LYS 78 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2ka5A16 LYS 78 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2ka5A16 LYS 78 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 2ka5A16 SER 79 H 0.05 0.44 -0.28 -0.55 8.46 8.12 2ka5A16 SER 79 HA -0.02 0.02 0.37 -0.75 4.49 4.10 2ka5A16 SER 79 HB2 0.11 0.06 0.14 -0.04 3.95 4.22 2ka5A16 SER 79 HB3 0.00 0.08 0.20 -0.04 3.93 4.18 2ka5A16 ILE 80 H -0.04 0.73 0.00 -0.55 8.25 8.39 2ka5A16 ILE 80 HA -0.09 0.01 0.29 -0.75 4.18 3.64 2ka5A16 ILE 80 HB -0.00 0.08 0.04 -0.04 1.89 1.97 2ka5A16 ILE 80 HG12 -0.12 -0.00 -0.05 -0.04 1.49 1.28 2ka5A16 ILE 80 HG13 -0.13 0.07 0.04 -0.04 1.21 1.15 2ka5A16 ILE 80 HG23 -0.00 0.03 -0.42 -0.04 0.93 0.50 2ka5A16 ILE 80 HD13 -0.22 -0.03 -0.16 -0.04 0.88 0.44 2ka5A16 SER 81 H -0.04 0.68 -0.20 -0.55 8.46 8.36 2ka5A16 SER 81 HA -0.11 0.15 0.45 -0.75 4.49 4.23 2ka5A16 SER 81 HB2 -0.10 0.01 0.10 -0.04 3.95 3.92 2ka5A16 SER 81 HB3 -0.05 0.07 0.11 -0.04 3.93 4.02 2ka5A16 SER 82 H -0.04 0.47 -0.17 -0.55 8.46 8.17 2ka5A16 SER 82 HA -0.03 -0.01 0.45 -0.75 4.49 4.15 2ka5A16 SER 82 HB2 -0.02 0.17 0.19 -0.04 3.95 4.25 2ka5A16 SER 82 HB3 -0.03 0.02 0.06 -0.04 3.93 3.93 2ka5A16 SER 83 H -0.06 0.31 -0.31 -0.55 8.46 7.86 2ka5A16 SER 83 HA -0.05 0.03 0.73 -0.75 4.49 4.45 2ka5A16 SER 83 HB2 -0.08 0.06 0.15 -0.04 3.95 4.04 2ka5A16 SER 83 HB3 -0.07 -0.01 -0.02 -0.04 3.93 3.79 2ka5A16 GLY 84 H -0.03 0.32 -0.13 -0.55 8.43 8.05 2ka5A16 GLY 84 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 2ka5A16 GLY 84 HA3 0.01 0.11 0.92 -0.51 4.01 4.53 2ka5A16 GLY 85 H -0.01 0.51 0.14 -0.55 8.43 8.52 2ka5A16 GLY 85 HA2 0.09 0.16 0.90 -0.51 4.01 4.66 2ka5A16 GLY 85 HA3 0.03 -0.06 0.41 -0.51 4.01 3.88 2ka5A16 PHE 86 H 0.18 0.59 0.36 -0.55 8.34 8.92 2ka5A16 PHE 86 HA 0.09 0.14 0.60 -0.75 4.62 4.69 2ka5A16 PHE 86 HB2 0.07 0.02 -0.01 -0.04 3.15 3.18 2ka5A16 PHE 86 HB3 0.13 -0.09 -0.02 -0.04 3.06 3.04 2ka5A16 PHE 86 HD2 0.07 -0.02 -0.15 -0.04 7.28 7.14 2ka5A16 PHE 86 HE2 0.04 -0.02 0.01 -0.04 7.38 7.37 2ka5A16 PHE 86 HZ 0.03 -0.03 0.01 -0.04 7.32 7.28 2ka5A16 PHE 87 H 0.20 0.30 0.21 -0.55 8.34 8.50 2ka5A16 PHE 87 HA 0.14 0.30 0.77 -0.75 4.62 5.08 2ka5A16 PHE 87 HB2 0.01 0.04 -0.09 -0.04 3.15 3.07 2ka5A16 PHE 87 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.96 2ka5A16 PHE 87 HD2 0.08 0.07 -0.11 -0.04 7.28 7.28 2ka5A16 PHE 87 HE2 0.10 0.02 -0.18 -0.04 7.38 7.28 2ka5A16 PHE 87 HZ 0.12 -0.08 -0.13 -0.04 7.32 7.19 2ka5A16 ALA 88 H 0.59 0.42 0.33 -0.55 8.40 9.19 2ka5A16 ALA 88 HA -0.14 0.20 0.56 -0.75 4.34 4.20 2ka5A16 ALA 88 HB3 0.29 -0.01 -0.12 -0.04 1.41 1.53 2ka5A16 LEU 89 H 0.01 0.50 0.33 -0.55 8.37 8.67 2ka5A16 LEU 89 HA 0.15 0.09 1.07 -0.75 4.35 4.90 2ka5A16 LEU 89 HB2 0.01 -0.06 0.05 -0.04 1.64 1.60 2ka5A16 LEU 89 HB3 0.07 0.06 0.14 -0.04 1.64 1.87 2ka5A16 LEU 89 HG -0.11 0.22 -0.06 -0.04 1.64 1.65 2ka5A16 LEU 89 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2ka5A16 LEU 89 HD23 -0.30 -0.04 -0.32 -0.04 0.89 0.20 2ka5A16 VAL 90 H 0.08 0.56 0.37 -0.55 8.24 8.70 2ka5A16 VAL 90 HA 0.03 0.21 0.69 -0.75 4.13 4.31 2ka5A16 VAL 90 HB 0.07 -0.07 -0.12 -0.04 2.12 1.96 2ka5A16 VAL 90 HG13 0.01 -0.03 -0.36 -0.04 0.97 0.55 2ka5A16 VAL 90 HG23 -0.02 -0.01 -0.42 -0.04 0.95 0.45 2ka5A16 SER 91 H 0.02 0.27 0.24 -0.55 8.46 8.43 2ka5A16 SER 91 HA 0.01 0.06 0.43 -0.75 4.49 4.23 2ka5A16 SER 91 HB2 0.02 -0.05 0.23 -0.04 3.95 4.11 2ka5A16 SER 91 HB3 0.01 0.09 0.18 -0.04 3.93 4.16 2ka5A16 PRO 92 HA 0.02 0.11 0.37 -0.51 4.44 4.42 2ka5A16 PRO 92 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.24 2ka5A16 PRO 92 HB3 0.00 0.02 -0.08 -0.04 2.02 1.92 2ka5A16 PRO 92 HG2 -0.02 0.01 0.06 -0.04 2.03 2.05 2ka5A16 PRO 92 HG3 -0.03 0.03 -0.04 -0.04 2.03 1.95 2ka5A16 PRO 92 HD2 -0.00 0.05 0.05 -0.04 3.68 3.74 2ka5A16 PRO 92 HD3 0.01 0.26 0.06 -0.04 3.65 3.94 2ka5A16 ASN 93 H 0.02 0.39 0.26 -0.55 8.53 8.66 2ka5A16 ASN 93 HA 0.01 0.11 0.49 -0.75 4.76 4.61 2ka5A16 ASN 93 HB2 0.01 -0.13 0.01 -0.04 2.88 2.72 2ka5A16 ASN 93 HB3 0.01 0.01 0.17 -0.04 2.79 2.93 2ka5A16 ASN 93 HD21 0.02 -0.24 0.14 -0.04 7.03 6.91 2ka5A16 ASN 93 HD22 0.02 0.65 0.30 -0.04 7.74 8.68 2ka5A16 GLU 94 H 0.00 0.22 0.20 -0.55 8.60 8.47 2ka5A16 GLU 94 HA -0.00 0.09 0.14 -0.75 4.29 3.76 2ka5A16 GLU 94 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 2ka5A16 GLU 94 HB3 0.00 0.02 0.16 -0.04 1.99 2.13 2ka5A16 GLU 94 HG2 0.00 0.01 -0.15 -0.04 2.34 2.16 2ka5A16 GLU 94 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 2ka5A16 LYS 95 H 0.01 0.12 -0.13 -0.55 8.42 7.86 2ka5A16 LYS 95 HA 0.01 0.07 0.38 -0.75 4.32 4.02 2ka5A16 LYS 95 HB2 0.01 -0.04 0.13 -0.04 1.87 1.92 2ka5A16 LYS 95 HB3 0.01 0.13 0.07 -0.04 1.79 1.96 2ka5A16 LYS 95 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 2ka5A16 LYS 95 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2ka5A16 LYS 95 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2ka5A16 LYS 95 HD3 0.01 0.29 -0.06 -0.04 1.68 1.88 2ka5A16 LYS 95 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2ka5A16 LYS 95 HE3 0.01 -0.02 0.09 -0.04 2.99 3.03 2ka5A16 VAL 96 H 0.01 0.34 -0.37 -0.55 8.24 7.67 2ka5A16 VAL 96 HA 0.01 0.13 0.86 -0.75 4.13 4.39 2ka5A16 VAL 96 HB 0.02 0.07 0.08 -0.04 2.12 2.24 2ka5A16 VAL 96 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.85 2ka5A16 VAL 96 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 2ka5A16 GLU 97 H 0.00 0.46 -0.06 -0.55 8.60 8.46 2ka5A16 GLU 97 HA -0.01 -0.01 0.32 -0.75 4.29 3.84 2ka5A16 GLU 97 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 2ka5A16 GLU 97 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 2ka5A16 GLU 97 HG2 -0.01 -0.06 -0.10 -0.04 2.34 2.13 2ka5A16 GLU 97 HG3 -0.01 0.09 -0.10 -0.04 2.34 2.28 2ka5A16 ARG 98 H 0.00 0.63 -0.29 -0.55 8.46 8.25 2ka5A16 ARG 98 HA -0.00 0.03 0.30 -0.75 4.34 3.91 2ka5A16 ARG 98 HB2 0.00 -0.03 0.07 -0.04 1.90 1.90 2ka5A16 ARG 98 HB3 0.00 0.11 0.08 -0.04 1.80 1.95 2ka5A16 ARG 98 HG2 0.00 -0.06 0.02 -0.04 1.67 1.60 2ka5A16 ARG 98 HG3 0.01 0.14 -0.07 -0.04 1.67 1.71 2ka5A16 ARG 98 HD2 0.01 -0.02 -0.26 -0.04 3.22 2.91 2ka5A16 ARG 98 HD3 0.00 -0.05 -0.16 -0.04 3.22 2.98 2ka5A16 VAL 99 H 0.01 0.33 -0.42 -0.55 8.24 7.61 2ka5A16 VAL 99 HA 0.00 0.16 0.90 -0.75 4.13 4.43 2ka5A16 VAL 99 HB 0.01 0.08 0.09 -0.04 2.12 2.27 2ka5A16 VAL 99 HG13 0.01 0.02 0.13 -0.04 0.97 1.10 2ka5A16 VAL 99 HG23 0.01 -0.01 0.01 -0.04 0.95 0.93 2ka5A16 LEU 100 H 0.01 0.68 0.09 -0.55 8.37 8.59 2ka5A16 LEU 100 HA 0.01 0.03 0.26 -0.75 4.35 3.88 2ka5A16 LEU 100 HB2 -0.00 0.13 0.09 -0.04 1.64 1.81 2ka5A16 LEU 100 HB3 -0.01 -0.19 0.10 -0.04 1.64 1.49 2ka5A16 LEU 100 HG 0.01 0.00 -0.23 -0.04 1.64 1.38 2ka5A16 LEU 100 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 2ka5A16 LEU 100 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2ka5A16 SER 101 H -0.00 0.18 -0.75 -0.55 8.46 7.34 2ka5A16 SER 101 HA -0.01 0.03 0.75 -0.75 4.49 4.51 2ka5A16 SER 101 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 2ka5A16 SER 101 HB3 -0.01 0.03 0.10 -0.04 3.93 4.02 2ka5A16 LEU 102 H -0.00 0.17 -0.05 -0.55 8.37 7.94 2ka5A16 LEU 102 HA -0.00 0.04 0.26 -0.75 4.35 3.89 2ka5A16 LEU 102 HB2 0.00 0.06 0.25 -0.04 1.64 1.91 2ka5A16 LEU 102 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 2ka5A16 LEU 102 HG 0.00 0.06 0.14 -0.04 1.64 1.80 2ka5A16 LEU 102 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2ka5A16 LEU 102 HD23 -0.00 -0.01 0.09 -0.04 0.89 0.93 2ka5A16 THR 103 H 0.00 0.50 -0.19 -0.55 8.28 8.05 2ka5A16 THR 103 HA 0.00 0.09 0.52 -0.75 4.39 4.25 2ka5A16 THR 103 HB 0.01 -0.04 -0.01 -0.04 4.32 4.23 2ka5A16 THR 103 HG23 0.01 -0.05 -0.32 -0.04 1.22 0.81 2ka5A16 ASN 104 H -0.00 0.19 -0.63 -0.55 8.53 7.54 2ka5A16 ASN 104 HA -0.01 -0.04 0.35 -0.75 4.76 4.31 2ka5A16 ASN 104 HB2 -0.00 0.18 0.42 -0.04 2.88 3.43 2ka5A16 ASN 104 HB3 -0.01 -0.05 0.00 -0.04 2.79 2.69 2ka5A16 ASN 104 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 2ka5A16 ASN 104 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.69 2ka5A16 LEU 105 H -0.01 0.50 0.22 -0.55 8.37 8.54 2ka5A16 LEU 105 HA 0.00 0.19 0.58 -0.75 4.35 4.36 2ka5A16 LEU 105 HB2 0.01 -0.00 -0.07 -0.04 1.64 1.53 2ka5A16 LEU 105 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.71 2ka5A16 LEU 105 HG 0.03 -0.06 -0.02 -0.04 1.64 1.55 2ka5A16 LEU 105 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 2ka5A16 LEU 105 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 2ka5A16 ASP 106 H -0.02 0.41 0.25 -0.55 8.40 8.50 2ka5A16 ASP 106 HA -0.06 0.28 0.50 -0.75 4.63 4.60 2ka5A16 ASP 106 HB2 -0.04 -0.04 0.08 -0.04 2.71 2.66 2ka5A16 ASP 106 HB3 -0.03 0.00 0.09 -0.04 2.70 2.73 2ka5A16 ARG 107 H -0.02 -0.00 -0.24 -0.55 8.46 7.64 2ka5A16 ARG 107 HA -0.02 0.11 0.34 -0.75 4.34 4.02 2ka5A16 ARG 107 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.82 2ka5A16 ARG 107 HB3 -0.01 0.05 0.10 -0.04 1.80 1.90 2ka5A16 ARG 107 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.61 2ka5A16 ARG 107 HG3 -0.02 -0.09 0.11 -0.04 1.67 1.64 2ka5A16 ARG 107 HD2 -0.01 0.08 0.05 -0.04 3.22 3.29 2ka5A16 ARG 107 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 2ka5A16 ILE 108 H -0.03 0.21 -0.85 -0.55 8.25 7.03 2ka5A16 ILE 108 HA -0.02 0.15 0.77 -0.75 4.18 4.33 2ka5A16 ILE 108 HB -0.01 0.05 -0.01 -0.04 1.89 1.88 2ka5A16 ILE 108 HG12 -0.01 0.09 -0.36 -0.04 1.49 1.18 2ka5A16 ILE 108 HG13 -0.01 -0.19 -0.56 -0.04 1.21 0.41 2ka5A16 ILE 108 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 2ka5A16 ILE 108 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 2ka5A16 VAL 109 H -0.06 0.43 0.20 -0.55 8.24 8.26 2ka5A16 VAL 109 HA -0.11 0.18 0.87 -0.75 4.13 4.32 2ka5A16 VAL 109 HB -0.24 -0.04 -0.11 -0.04 2.12 1.68 2ka5A16 VAL 109 HG13 -0.76 0.00 -0.15 -0.04 0.97 0.03 2ka5A16 VAL 109 HG23 -0.09 0.02 -0.18 -0.04 0.95 0.66 2ka5A16 LYS 110 H -0.05 0.24 0.27 -0.55 8.42 8.32 2ka5A16 LYS 110 HA -0.10 0.11 0.57 -0.75 4.32 4.14 2ka5A16 LYS 110 HB2 0.16 0.06 0.22 -0.04 1.87 2.27 2ka5A16 LYS 110 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.76 2ka5A16 LYS 110 HG2 0.02 0.05 0.03 -0.04 1.46 1.52 2ka5A16 LYS 110 HG3 0.20 0.04 0.09 -0.04 1.46 1.74 2ka5A16 LYS 110 HD2 0.08 0.05 0.02 -0.04 1.69 1.80 2ka5A16 LYS 110 HD3 0.10 -0.05 0.03 -0.04 1.68 1.72 2ka5A16 LYS 110 HE2 -0.11 0.01 0.04 -0.04 2.99 2.89 2ka5A16 LYS 110 HE3 -0.30 -0.05 0.13 -0.04 2.99 2.72 2ka5A16 ILE 111 H -0.35 0.26 0.26 -0.55 8.25 7.87 2ka5A16 ILE 111 HA -0.09 0.03 0.94 -0.75 4.18 4.30 2ka5A16 ILE 111 HB -0.13 0.07 -0.09 -0.04 1.89 1.70 2ka5A16 ILE 111 HG12 -0.05 -0.00 -0.06 -0.04 1.49 1.34 2ka5A16 ILE 111 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 2ka5A16 ILE 111 HG23 -0.13 -0.00 -0.09 -0.04 0.93 0.66 2ka5A16 ILE 111 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 2ka5A16 TYR 112 H 0.01 0.40 0.13 -0.55 8.29 8.28 2ka5A16 TYR 112 HA -0.07 0.14 0.68 -0.75 4.56 4.56 2ka5A16 TYR 112 HB2 -0.19 0.18 -0.02 -0.04 3.06 2.99 2ka5A16 TYR 112 HB3 -0.13 -0.28 0.01 -0.04 2.98 2.54 2ka5A16 TYR 112 HD2 -0.15 -0.00 -0.20 -0.04 7.15 6.76 2ka5A16 TYR 112 HE2 -0.05 0.04 -0.03 -0.04 6.85 6.76 2ka5A16 ASP 113 H 0.09 0.06 0.16 -0.55 8.40 8.16 2ka5A16 ASP 113 HA 0.01 0.12 0.82 -0.75 4.63 4.83 2ka5A16 ASP 113 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 2ka5A16 ASP 113 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2ka5A16 THR 114 H 0.00 -0.05 0.10 -0.55 8.28 7.79 2ka5A16 THR 114 HA -0.02 0.27 0.71 -0.75 4.39 4.60 2ka5A16 THR 114 HB -0.03 -0.01 0.20 -0.04 4.32 4.45 2ka5A16 THR 114 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.16 2ka5A16 ILE 115 H -0.04 0.16 0.15 -0.55 8.25 7.97 2ka5A16 ILE 115 HA -0.17 0.26 0.74 -0.75 4.18 4.25 2ka5A16 ILE 115 HB -0.01 0.00 0.12 -0.04 1.89 1.96 2ka5A16 ILE 115 HG12 0.00 -0.03 -0.14 -0.04 1.49 1.27 2ka5A16 ILE 115 HG13 0.05 0.08 -0.07 -0.04 1.21 1.22 2ka5A16 ILE 115 HG23 0.10 0.02 -0.14 -0.04 0.93 0.88 2ka5A16 ILE 115 HD13 0.10 0.05 -0.12 -0.04 0.88 0.87 2ka5A16 SER 116 H -0.05 0.10 0.12 -0.55 8.46 8.08 2ka5A16 SER 116 HA -0.04 0.13 0.24 -0.75 4.49 4.06 2ka5A16 SER 116 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 2ka5A16 SER 116 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 2ka5A16 GLU 117 H -0.08 -0.03 -0.24 -0.55 8.60 7.70 2ka5A16 GLU 117 HA -0.06 0.19 0.31 -0.75 4.29 3.98 2ka5A16 GLU 117 HB2 -0.00 -0.23 0.04 -0.04 2.09 1.86 2ka5A16 GLU 117 HB3 0.11 0.11 0.02 -0.04 1.99 2.19 2ka5A16 GLU 117 HG2 0.01 0.12 0.03 -0.04 2.34 2.46 2ka5A16 GLU 117 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.22 2ka5A16 ALA 118 H -0.36 0.18 -0.86 -0.55 8.40 6.81 2ka5A16 ALA 118 HA -1.87 0.16 0.71 -0.75 4.34 2.59 2ka5A16 ALA 118 HB3 -1.27 0.04 -0.03 -0.04 1.41 0.10 2ka5A16 MET 119 H -0.24 0.64 0.08 -0.55 8.47 8.40 2ka5A16 MET 119 HA 0.31 0.04 0.03 -0.75 4.52 4.15 2ka5A16 MET 119 HB2 0.05 0.06 0.01 -0.04 2.15 2.23 2ka5A16 MET 119 HB3 0.02 0.04 -0.00 -0.04 2.03 2.05 2ka5A16 MET 119 HG2 0.11 0.04 0.01 -0.04 2.63 2.75 2ka5A16 MET 119 HG3 0.22 -0.02 -0.04 -0.04 2.56 2.69 2ka5A16 MET 119 HE3 0.03 -0.00 -0.06 -0.04 2.10 2.03 2ka5A16 GLU 120 H -0.08 0.30 -0.25 -0.55 8.60 8.02 2ka5A16 GLU 120 HA -0.02 0.15 0.64 -0.75 4.29 4.30 2ka5A16 GLU 120 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 2ka5A16 GLU 120 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.88 2ka5A16 GLU 120 HG2 -0.06 0.07 -0.08 -0.04 2.34 2.23 2ka5A16 GLU 120 HG3 -0.03 0.06 -0.38 -0.04 2.34 1.94 2ka5A16 GLU 121 H -0.14 0.30 -0.42 -0.55 8.60 7.79 2ka5A16 GLU 121 HA -0.03 0.20 0.69 -0.75 4.29 4.40 2ka5A16 GLU 121 HB2 -0.02 0.07 0.07 -0.04 2.09 2.16 2ka5A16 GLU 121 HB3 -0.08 -0.04 0.21 -0.04 1.99 2.04 2ka5A16 GLU 121 HG2 0.24 -0.02 0.03 -0.04 2.34 2.54 2ka5A16 GLU 121 HG3 0.09 -0.02 -0.09 -0.04 2.34 2.29 2ka5A16 VAL 122 H -0.14 0.56 0.10 -0.55 8.24 8.20 2ka5A16 VAL 122 HA 0.02 0.02 0.26 -0.75 4.13 3.67 2ka5A16 VAL 122 HB 0.17 0.04 -0.08 -0.04 2.12 2.21 2ka5A16 VAL 122 HG13 0.33 0.02 -0.19 -0.04 0.97 1.09 2ka5A16 VAL 122 HG23 -0.07 -0.05 -0.08 -0.04 0.95 0.71 2ka5A16 ARG 123 H -0.04 0.11 -0.65 -0.55 8.46 7.33 2ka5A16 ARG 123 HA -0.10 0.06 0.27 -0.75 4.34 3.82 2ka5A16 ARG 123 HB2 -0.04 0.00 0.02 -0.04 1.90 1.84 2ka5A16 ARG 123 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2ka5A16 ARG 123 HG2 -0.03 -0.09 -0.30 -0.04 1.67 1.20 2ka5A16 ARG 123 HG3 -0.06 0.07 -0.30 -0.04 1.67 1.33 2ka5A16 ARG 123 HD2 -0.03 0.13 0.03 -0.04 3.22 3.31 2ka5A16 ARG 123 HD3 -0.03 -0.03 -0.08 -0.04 3.22 3.05 2ka5A16 ARG 124 H -0.13 0.48 -0.51 -0.55 8.46 7.75 2ka5A16 ARG 124 HA -0.16 0.06 0.41 -0.75 4.34 3.90 2ka5A16 ARG 124 HB2 -0.05 -0.06 0.19 -0.04 1.90 1.94 2ka5A16 ARG 124 HB3 -0.07 0.07 0.12 -0.04 1.80 1.88 2ka5A16 ARG 124 HG2 -0.04 -0.06 -0.04 -0.04 1.67 1.49 2ka5A16 ARG 124 HG3 -0.05 -0.05 -0.36 -0.04 1.67 1.16 2ka5A16 ARG 124 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 2ka5A16 ARG 124 HD3 -0.05 0.18 -0.03 -0.04 3.22 3.28 2ka5A16 LYS 125 H -0.27 0.32 -0.11 -0.55 8.42 7.81 2ka5A16 LYS 125 HA -0.02 0.06 0.32 -0.75 4.32 3.92 2ka5A16 LYS 125 HB2 0.06 -0.06 -0.01 -0.04 1.87 1.82 2ka5A16 LYS 125 HB3 -0.03 -0.05 -0.17 -0.04 1.79 1.51 2ka5A16 LYS 125 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 2ka5A16 LYS 125 HG3 -0.35 0.07 0.02 -0.04 1.46 1.16 2ka5A16 LYS 125 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 2ka5A16 LYS 125 HD3 0.25 -0.03 0.02 -0.04 1.68 1.87 2ka5A16 LYS 125 HE2 0.23 -0.01 -0.00 -0.04 2.99 3.17 2ka5A16 LYS 125 HE3 0.42 0.05 -0.00 -0.04 2.99 3.42