============================================================================= 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 -14.196 8.726 2.479 -99.200 -91.000 HIS 8 0.900 -8.736 1.434 -0.337 -99.200 -91.000 HIS 9 0.900 -11.097 1.561 -6.382 -99.200 -91.000 HIS 10 0.900 -9.260 9.908 -8.038 -99.200 -91.000 HIS 11 0.900 -3.286 8.158 -3.165 -99.200 -91.000 HIS 12 0.900 -4.524 1.598 -8.941 -99.200 -91.000 PHE 14 1.000 0.255 2.504 -5.213 -99.200 -91.000 TYR 16 0.840 5.490 -0.749 -8.358 -99.200 -91.000 HIS 37 0.900 0.415 5.356 9.730 -99.200 -91.000 PHE 39 1.000 7.284 2.452 1.293 -99.200 -91.000 TRP 42 1.040 2.987 -0.720 -3.174 -99.200 -91.000 TRP6 42 1.020 4.999 0.539 -2.870 -99.200 -91.000 PHE 44 1.000 4.085 -7.154 5.154 -99.200 -91.000 PHE 47 1.000 6.533 -4.509 -4.670 -99.200 -91.000 TYR 52 0.840 7.793 -10.357 -7.357 -99.200 -91.000 PHE 56 1.000 17.737 -4.982 -5.855 -99.200 -91.000 PHE 68 1.000 7.239 9.473 6.270 -99.200 -91.000 PHE 86 1.000 20.623 -11.448 0.956 -99.200 -91.000 PHE 87 1.000 15.139 -2.650 1.426 -99.200 -91.000 TYR 112 0.840 24.086 -4.184 -3.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka5A20 MET 1 HA -0.00 -0.05 0.22 -0.75 4.52 3.93 2ka5A20 MET 1 HB2 -0.00 0.00 0.09 -0.04 2.15 2.20 2ka5A20 MET 1 HB3 -0.00 -0.07 0.09 -0.04 2.03 2.01 2ka5A20 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.59 2ka5A20 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.54 2ka5A20 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2ka5A20 GLY 2 H -0.00 0.05 0.06 -0.55 8.43 7.99 2ka5A20 GLY 2 HA2 -0.01 0.13 0.66 -0.51 4.01 4.28 2ka5A20 GLY 2 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.77 2ka5A20 SER 3 H -0.01 -0.14 0.19 -0.55 8.46 7.96 2ka5A20 SER 3 HA -0.01 0.20 0.58 -0.75 4.49 4.51 2ka5A20 SER 3 HB2 -0.01 -0.09 0.02 -0.04 3.95 3.83 2ka5A20 SER 3 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 2ka5A20 ASP 4 H -0.01 -0.06 0.16 -0.55 8.40 7.94 2ka5A20 ASP 4 HA -0.02 -0.01 0.36 -0.75 4.63 4.20 2ka5A20 ASP 4 HB2 -0.01 -0.06 0.02 -0.04 2.71 2.62 2ka5A20 ASP 4 HB3 -0.01 0.11 0.02 -0.04 2.70 2.78 2ka5A20 LYS 5 H -0.04 0.15 0.00 -0.55 8.42 7.98 2ka5A20 LYS 5 HA -0.07 0.15 0.63 -0.75 4.32 4.27 2ka5A20 LYS 5 HB2 -0.05 0.12 -0.16 -0.04 1.87 1.74 2ka5A20 LYS 5 HB3 -0.08 -0.06 0.02 -0.04 1.79 1.63 2ka5A20 LYS 5 HG2 -0.18 0.00 -0.01 -0.04 1.46 1.23 2ka5A20 LYS 5 HG3 -0.07 0.05 0.04 -0.04 1.46 1.43 2ka5A20 LYS 5 HD2 -0.19 -0.05 -0.14 -0.04 1.69 1.27 2ka5A20 LYS 5 HD3 -0.14 -0.01 -0.07 -0.04 1.68 1.41 2ka5A20 LYS 5 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 2ka5A20 LYS 5 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2ka5A20 ILE 6 H -0.11 0.33 0.11 -0.55 8.25 8.02 2ka5A20 ILE 6 HA -0.12 0.10 0.75 -0.75 4.18 4.16 2ka5A20 ILE 6 HB 0.01 0.12 0.03 -0.04 1.89 2.00 2ka5A20 ILE 6 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.45 2ka5A20 ILE 6 HG13 0.03 0.03 -0.08 -0.04 1.21 1.15 2ka5A20 ILE 6 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.74 2ka5A20 ILE 6 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.63 2ka5A20 HIS 7 H -0.03 0.14 0.16 -0.55 8.41 8.13 2ka5A20 HIS 7 HA 0.04 0.17 0.81 -0.75 4.63 4.90 2ka5A20 HIS 7 HB2 -0.01 -0.02 0.06 -0.04 3.26 3.25 2ka5A20 HIS 7 HB3 0.02 0.04 0.09 -0.04 3.20 3.31 2ka5A20 HIS 7 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2ka5A20 HIS 7 HE1 0.00 0.02 -0.04 -0.04 7.75 7.68 2ka5A20 HIS 8 H 0.24 0.37 0.21 -0.55 8.41 8.68 2ka5A20 HIS 8 HA 0.13 0.05 0.15 -0.75 4.63 4.21 2ka5A20 HIS 8 HB2 0.11 0.11 -0.09 -0.04 3.26 3.35 2ka5A20 HIS 8 HB3 0.21 -0.00 0.02 -0.04 3.20 3.38 2ka5A20 HIS 8 HD2 0.07 0.03 0.03 -0.04 6.97 7.05 2ka5A20 HIS 8 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 2ka5A20 HIS 9 H 0.44 0.09 0.12 -0.55 8.41 8.52 2ka5A20 HIS 9 HA 0.03 0.03 0.32 -0.75 4.63 4.25 2ka5A20 HIS 9 HB2 0.09 0.14 -0.16 -0.04 3.26 3.29 2ka5A20 HIS 9 HB3 0.05 -0.03 0.19 -0.04 3.20 3.37 2ka5A20 HIS 9 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 2ka5A20 HIS 9 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.70 2ka5A20 HIS 10 H 0.08 0.15 0.10 -0.55 8.41 8.19 2ka5A20 HIS 10 HA -0.01 0.03 0.26 -0.75 4.63 4.15 2ka5A20 HIS 10 HB2 0.04 0.03 -0.35 -0.04 3.26 2.94 2ka5A20 HIS 10 HB3 -0.07 0.06 0.09 -0.04 3.20 3.24 2ka5A20 HIS 10 HD2 0.02 0.02 -0.01 -0.04 6.97 6.96 2ka5A20 HIS 10 HE1 -0.04 0.00 0.02 -0.04 7.75 7.69 2ka5A20 HIS 11 H -0.04 0.08 -0.49 -0.55 8.41 7.41 2ka5A20 HIS 11 HA -0.14 0.11 0.67 -0.75 4.63 4.52 2ka5A20 HIS 11 HB2 -0.05 0.05 -0.05 -0.04 3.26 3.17 2ka5A20 HIS 11 HB3 -0.23 -0.06 0.02 -0.04 3.20 2.89 2ka5A20 HIS 11 HD2 -0.32 -0.11 0.02 -0.04 6.97 6.51 2ka5A20 HIS 11 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.62 2ka5A20 HIS 12 H -0.06 0.24 -0.19 -0.55 8.41 7.85 2ka5A20 HIS 12 HA -0.01 0.07 0.27 -0.75 4.63 4.21 2ka5A20 HIS 12 HB2 -0.01 -0.02 0.09 -0.04 3.26 3.28 2ka5A20 HIS 12 HB3 0.06 0.07 0.07 -0.04 3.20 3.36 2ka5A20 HIS 12 HD2 -0.04 -0.04 -0.08 -0.04 6.97 6.77 2ka5A20 HIS 12 HE1 0.00 0.02 0.00 -0.04 7.75 7.73 2ka5A20 MET 13 H -0.77 0.01 -0.03 -0.55 8.47 7.13 2ka5A20 MET 13 HA -0.07 0.25 0.76 -0.75 4.52 4.70 2ka5A20 MET 13 HB2 -0.24 -0.10 0.09 -0.04 2.15 1.86 2ka5A20 MET 13 HB3 -0.11 0.02 -0.05 -0.04 2.03 1.85 2ka5A20 MET 13 HG2 -0.06 0.07 0.04 -0.04 2.63 2.64 2ka5A20 MET 13 HG3 -0.09 -0.01 -0.17 -0.04 2.56 2.25 2ka5A20 MET 13 HE3 -0.05 -0.01 -0.00 -0.04 2.10 2.00 2ka5A20 PHE 14 H -0.66 -0.04 0.07 -0.55 8.34 7.16 2ka5A20 PHE 14 HA -0.28 -0.00 0.30 -0.75 4.62 3.87 2ka5A20 PHE 14 HB2 0.00 0.10 -0.07 -0.04 3.15 3.14 2ka5A20 PHE 14 HB3 -0.25 0.04 -0.02 -0.04 3.06 2.78 2ka5A20 PHE 14 HD2 -0.62 0.04 -0.08 -0.04 7.28 6.58 2ka5A20 PHE 14 HE2 -0.21 0.08 -0.02 -0.04 7.38 7.19 2ka5A20 PHE 14 HZ -0.15 0.07 -0.04 -0.04 7.32 7.15 2ka5A20 PRO 15 HA 0.00 0.19 0.57 -0.51 4.44 4.69 2ka5A20 PRO 15 HB2 0.09 0.28 0.14 -0.04 2.28 2.75 2ka5A20 PRO 15 HB3 0.03 0.02 0.06 -0.04 2.02 2.10 2ka5A20 PRO 15 HG2 0.14 -0.05 0.04 -0.04 2.03 2.12 2ka5A20 PRO 15 HG3 0.06 -0.09 0.04 -0.04 2.03 2.00 2ka5A20 PRO 15 HD2 0.04 -0.00 0.09 -0.04 3.68 3.77 2ka5A20 PRO 15 HD3 -0.02 0.06 -0.12 -0.04 3.65 3.53 2ka5A20 TYR 16 H -0.16 0.49 0.41 -0.55 8.29 8.48 2ka5A20 TYR 16 HA 0.14 0.07 0.70 -0.75 4.56 4.72 2ka5A20 TYR 16 HB2 0.17 -0.02 -0.03 -0.04 3.06 3.15 2ka5A20 TYR 16 HB3 0.38 -0.06 -0.25 -0.04 2.98 3.01 2ka5A20 TYR 16 HD2 0.29 -0.05 -0.38 -0.04 7.15 6.97 2ka5A20 TYR 16 HE2 0.22 -0.05 -0.14 -0.04 6.85 6.84 2ka5A20 LYS 17 H 0.28 0.49 0.32 -0.55 8.42 8.96 2ka5A20 LYS 17 HA 0.11 0.21 0.77 -0.75 4.32 4.65 2ka5A20 LYS 17 HB2 0.08 0.03 -0.11 -0.04 1.87 1.82 2ka5A20 LYS 17 HB3 0.09 -0.07 -0.02 -0.04 1.79 1.74 2ka5A20 LYS 17 HG2 0.06 -0.00 0.17 -0.04 1.46 1.65 2ka5A20 LYS 17 HG3 0.05 0.01 0.01 -0.04 1.46 1.49 2ka5A20 LYS 17 HD2 0.06 -0.10 -0.42 -0.04 1.69 1.19 2ka5A20 LYS 17 HD3 0.05 0.21 -0.15 -0.04 1.68 1.75 2ka5A20 LYS 17 HE2 0.06 -0.02 -0.09 -0.04 2.99 2.90 2ka5A20 LYS 17 HE3 0.06 -0.09 -0.15 -0.04 2.99 2.77 2ka5A20 ILE 18 H 0.08 0.31 0.19 -0.55 8.25 8.27 2ka5A20 ILE 18 HA -0.04 0.14 0.77 -0.75 4.18 4.30 2ka5A20 ILE 18 HB 0.08 -0.03 0.05 -0.04 1.89 1.95 2ka5A20 ILE 18 HG12 -0.29 -0.04 0.04 -0.04 1.49 1.16 2ka5A20 ILE 18 HG13 0.09 -0.07 -0.34 -0.04 1.21 0.85 2ka5A20 ILE 18 HG23 0.06 0.05 -0.17 -0.04 0.93 0.84 2ka5A20 ILE 18 HD13 -0.24 0.02 -0.09 -0.04 0.88 0.53 2ka5A20 VAL 19 H 0.01 0.55 0.15 -0.55 8.24 8.40 2ka5A20 VAL 19 HA 0.04 0.18 0.72 -0.75 4.13 4.32 2ka5A20 VAL 19 HB 0.04 -0.08 0.17 -0.04 2.12 2.21 2ka5A20 VAL 19 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2ka5A20 VAL 19 HG23 0.06 0.03 0.01 -0.04 0.95 1.01 2ka5A20 ASP 20 H 0.04 0.08 0.10 -0.55 8.40 8.07 2ka5A20 ASP 20 HA 0.03 0.10 0.39 -0.75 4.63 4.40 2ka5A20 ASP 20 HB2 0.03 -0.15 0.14 -0.04 2.71 2.69 2ka5A20 ASP 20 HB3 0.02 0.11 0.03 -0.04 2.70 2.82 2ka5A20 ASP 21 H 0.05 0.01 -0.04 -0.55 8.40 7.87 2ka5A20 ASP 21 HA 0.16 0.23 0.62 -0.75 4.63 4.88 2ka5A20 ASP 21 HB2 0.01 -0.02 -0.02 -0.04 2.71 2.64 2ka5A20 ASP 21 HB3 -0.03 0.05 0.15 -0.04 2.70 2.83 2ka5A20 VAL 22 H 0.05 0.08 -0.09 -0.55 8.24 7.74 2ka5A20 VAL 22 HA -0.11 0.33 0.91 -0.75 4.13 4.50 2ka5A20 VAL 22 HB -0.04 -0.14 -0.08 -0.04 2.12 1.82 2ka5A20 VAL 22 HG13 -0.76 0.05 -0.24 -0.04 0.97 -0.02 2ka5A20 VAL 22 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 2ka5A20 VAL 23 H -0.42 0.52 0.25 -0.55 8.24 8.04 2ka5A20 VAL 23 HA -0.30 0.22 0.93 -0.75 4.13 4.23 2ka5A20 VAL 23 HB -0.84 -0.10 0.17 -0.04 2.12 1.30 2ka5A20 VAL 23 HG13 -1.44 -0.01 -0.08 -0.04 0.97 -0.59 2ka5A20 VAL 23 HG23 -1.08 0.03 -0.03 -0.04 0.95 -0.18 2ka5A20 ILE 24 H -0.05 0.78 0.17 -0.55 8.25 8.60 2ka5A20 ILE 24 HA 0.11 0.22 0.92 -0.75 4.18 4.67 2ka5A20 ILE 24 HB 0.10 -0.05 0.03 -0.04 1.89 1.93 2ka5A20 ILE 24 HG12 0.17 -0.07 -0.18 -0.04 1.49 1.36 2ka5A20 ILE 24 HG13 0.33 0.13 -0.34 -0.04 1.21 1.28 2ka5A20 ILE 24 HG23 0.14 -0.00 -0.17 -0.04 0.93 0.86 2ka5A20 ILE 24 HD13 0.07 -0.02 -0.43 -0.04 0.88 0.46 2ka5A20 LEU 25 H 0.04 0.33 0.18 -0.55 8.37 8.37 2ka5A20 LEU 25 HA 0.33 0.08 0.68 -0.75 4.35 4.68 2ka5A20 LEU 25 HB2 0.11 0.09 0.16 -0.04 1.64 1.96 2ka5A20 LEU 25 HB3 0.28 -0.04 0.10 -0.04 1.64 1.94 2ka5A20 LEU 25 HG 0.25 -0.02 -0.02 -0.04 1.64 1.81 2ka5A20 LEU 25 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 2ka5A20 LEU 25 HD23 -0.35 -0.00 -0.08 -0.04 0.89 0.42 2ka5A20 MET 26 H 0.27 0.55 0.28 -0.55 8.47 9.02 2ka5A20 MET 26 HA 0.15 0.00 0.66 -0.75 4.52 4.57 2ka5A20 MET 26 HB2 0.13 0.02 0.01 -0.04 2.15 2.27 2ka5A20 MET 26 HB3 0.10 -0.02 0.06 -0.04 2.03 2.13 2ka5A20 MET 26 HG2 0.12 -0.06 -0.25 -0.04 2.63 2.40 2ka5A20 MET 26 HG3 0.15 0.18 -0.10 -0.04 2.56 2.75 2ka5A20 MET 26 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07 2ka5A20 PRO 27 HA 0.16 0.06 0.40 -0.51 4.44 4.54 2ka5A20 PRO 27 HB2 0.12 -0.03 -0.03 -0.04 2.28 2.30 2ka5A20 PRO 27 HB3 0.22 -0.03 0.03 -0.04 2.02 2.21 2ka5A20 PRO 27 HG2 0.13 0.10 0.03 -0.04 2.03 2.25 2ka5A20 PRO 27 HG3 0.23 -0.02 0.00 -0.04 2.03 2.21 2ka5A20 PRO 27 HD2 0.13 0.07 0.02 -0.04 3.68 3.86 2ka5A20 PRO 27 HD3 0.18 0.26 0.16 -0.04 3.65 4.21 2ka5A20 ASN 28 H 0.09 -0.13 0.01 -0.55 8.53 7.96 2ka5A20 ASN 28 HA 0.05 0.19 0.43 -0.75 4.76 4.68 2ka5A20 ASN 28 HB2 0.04 0.08 0.05 -0.04 2.88 3.00 2ka5A20 ASN 28 HB3 0.05 0.20 -0.07 -0.04 2.79 2.93 2ka5A20 ASN 28 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 2ka5A20 ASN 28 HD22 0.06 0.25 -0.21 -0.04 7.74 7.80 2ka5A20 LYS 29 H 0.05 0.18 0.12 -0.55 8.42 8.22 2ka5A20 LYS 29 HA 0.05 0.16 0.75 -0.75 4.32 4.52 2ka5A20 LYS 29 HB2 0.03 0.03 0.03 -0.04 1.87 1.91 2ka5A20 LYS 29 HB3 0.03 0.03 0.18 -0.04 1.79 1.98 2ka5A20 LYS 29 HG2 0.02 0.02 0.01 -0.04 1.46 1.48 2ka5A20 LYS 29 HG3 0.03 0.07 0.02 -0.04 1.46 1.54 2ka5A20 LYS 29 HD2 0.02 0.05 -0.05 -0.04 1.69 1.68 2ka5A20 LYS 29 HD3 0.03 -0.07 -0.33 -0.04 1.68 1.27 2ka5A20 LYS 29 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 2ka5A20 LYS 29 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2ka5A20 GLU 30 H 0.07 0.01 0.03 -0.55 8.60 8.17 2ka5A20 GLU 30 HA 0.04 0.23 0.73 -0.75 4.29 4.55 2ka5A20 GLU 30 HB2 0.10 -0.06 0.10 -0.04 2.09 2.20 2ka5A20 GLU 30 HB3 0.09 0.01 0.09 -0.04 1.99 2.13 2ka5A20 GLU 30 HG2 0.01 0.08 -0.01 -0.04 2.34 2.38 2ka5A20 GLU 30 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 2ka5A20 LEU 31 H 0.10 0.12 -0.21 -0.55 8.37 7.82 2ka5A20 LEU 31 HA 0.23 0.09 0.56 -0.75 4.35 4.49 2ka5A20 LEU 31 HB2 0.06 0.10 0.18 -0.04 1.64 1.95 2ka5A20 LEU 31 HB3 0.05 -0.09 0.16 -0.04 1.64 1.72 2ka5A20 LEU 31 HG -0.18 -0.04 -0.00 -0.04 1.64 1.37 2ka5A20 LEU 31 HD13 0.11 0.01 -0.21 -0.04 0.93 0.79 2ka5A20 LEU 31 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.86 2ka5A20 ASN 32 H 0.12 0.57 -0.04 -0.55 8.53 8.63 2ka5A20 ASN 32 HA 0.03 0.21 0.55 -0.75 4.76 4.79 2ka5A20 ASN 32 HB2 -0.02 0.03 0.16 -0.04 2.88 3.00 2ka5A20 ASN 32 HB3 0.02 0.11 -0.07 -0.04 2.79 2.82 2ka5A20 ASN 32 HD21 0.03 0.08 0.01 -0.04 7.03 7.11 2ka5A20 ASN 32 HD22 0.01 0.01 0.12 -0.04 7.74 7.85 2ka5A20 ILE 33 H -0.41 0.29 -0.17 -0.55 8.25 7.41 2ka5A20 ILE 33 HA -2.40 -0.01 0.37 -0.75 4.18 1.39 2ka5A20 ILE 33 HB -0.33 0.11 0.02 -0.04 1.89 1.66 2ka5A20 ILE 33 HG12 -0.39 -0.03 0.04 -0.04 1.49 1.07 2ka5A20 ILE 33 HG13 -0.23 0.10 -0.01 -0.04 1.21 1.03 2ka5A20 ILE 33 HG23 -0.40 0.02 -0.06 -0.04 0.93 0.45 2ka5A20 ILE 33 HD13 -0.45 -0.01 0.04 -0.04 0.88 0.43 2ka5A20 GLU 34 H -0.25 0.64 0.49 -0.55 8.60 8.93 2ka5A20 GLU 34 HA -0.24 0.06 0.38 -0.75 4.29 3.73 2ka5A20 GLU 34 HB2 -0.07 0.10 0.14 -0.04 2.09 2.22 2ka5A20 GLU 34 HB3 -0.01 0.01 0.11 -0.04 1.99 2.07 2ka5A20 GLU 34 HG2 -0.09 -0.01 0.07 -0.04 2.34 2.27 2ka5A20 GLU 34 HG3 -0.11 0.05 0.16 -0.04 2.34 2.39 2ka5A20 ASN 35 H -0.07 0.19 -0.58 -0.55 8.53 7.52 2ka5A20 ASN 35 HA 0.11 0.09 0.43 -0.75 4.76 4.64 2ka5A20 ASN 35 HB2 0.09 0.17 0.17 -0.04 2.88 3.27 2ka5A20 ASN 35 HB3 0.19 -0.17 -0.07 -0.04 2.79 2.70 2ka5A20 ASN 35 HD21 0.16 0.05 0.05 -0.04 7.03 7.25 2ka5A20 ASN 35 HD22 0.49 -0.02 -0.08 -0.04 7.74 8.10 2ka5A20 ALA 36 H 0.09 0.51 -0.40 -0.55 8.40 8.05 2ka5A20 ALA 36 HA 0.14 0.00 0.33 -0.75 4.34 4.06 2ka5A20 ALA 36 HB3 0.20 0.03 -0.02 -0.04 1.41 1.59 2ka5A20 HIS 37 H 0.07 0.27 -0.16 -0.55 8.41 8.04 2ka5A20 HIS 37 HA 0.06 0.09 0.39 -0.75 4.63 4.42 2ka5A20 HIS 37 HB2 0.01 0.07 0.18 -0.04 3.26 3.48 2ka5A20 HIS 37 HB3 0.01 0.04 0.01 -0.04 3.20 3.22 2ka5A20 HIS 37 HD2 0.03 0.02 -0.04 -0.04 6.97 6.93 2ka5A20 HIS 37 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 2ka5A20 LEU 38 H 0.19 0.37 -0.06 -0.55 8.37 8.32 2ka5A20 LEU 38 HA 0.12 0.14 0.74 -0.75 4.35 4.59 2ka5A20 LEU 38 HB2 0.12 0.02 0.10 -0.04 1.64 1.83 2ka5A20 LEU 38 HB3 0.09 0.03 0.07 -0.04 1.64 1.79 2ka5A20 LEU 38 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 2ka5A20 LEU 38 HD13 0.13 0.04 0.02 -0.04 0.93 1.09 2ka5A20 LEU 38 HD23 0.27 -0.01 -0.21 -0.04 0.89 0.90 2ka5A20 PHE 39 H 0.40 0.34 -0.34 -0.55 8.34 8.19 2ka5A20 PHE 39 HA 0.54 -0.04 0.27 -0.75 4.62 4.64 2ka5A20 PHE 39 HB2 0.22 0.06 0.25 -0.04 3.15 3.65 2ka5A20 PHE 39 HB3 0.17 0.04 0.05 -0.04 3.06 3.27 2ka5A20 PHE 39 HD2 0.24 0.06 -0.12 -0.04 7.28 7.41 2ka5A20 PHE 39 HE2 0.22 -0.00 -0.10 -0.04 7.38 7.45 2ka5A20 PHE 39 HZ 0.29 0.02 -0.07 -0.04 7.32 7.51 2ka5A20 LYS 40 H 0.25 0.37 -0.24 -0.55 8.42 8.24 2ka5A20 LYS 40 HA 0.08 0.02 0.33 -0.75 4.32 3.99 2ka5A20 LYS 40 HB2 0.05 0.03 0.09 -0.04 1.87 1.99 2ka5A20 LYS 40 HB3 -0.13 0.06 0.06 -0.04 1.79 1.74 2ka5A20 LYS 40 HG2 -0.77 -0.04 -0.06 -0.04 1.46 0.54 2ka5A20 LYS 40 HG3 0.02 0.00 -0.03 -0.04 1.46 1.41 2ka5A20 LYS 40 HD2 -0.28 0.04 -0.06 -0.04 1.69 1.35 2ka5A20 LYS 40 HD3 -0.20 0.01 -0.03 -0.04 1.68 1.42 2ka5A20 LYS 40 HE2 -0.56 -0.00 -0.12 -0.04 2.99 2.27 2ka5A20 LYS 40 HE3 -2.21 -0.03 -0.14 -0.04 2.99 0.56 2ka5A20 LYS 41 H -0.01 0.21 -0.24 -0.55 8.42 7.82 2ka5A20 LYS 41 HA -0.19 0.03 0.35 -0.75 4.32 3.76 2ka5A20 LYS 41 HB2 0.01 0.03 0.18 -0.04 1.87 2.05 2ka5A20 LYS 41 HB3 0.04 0.00 -0.01 -0.04 1.79 1.78 2ka5A20 LYS 41 HG2 -0.05 -0.01 0.07 -0.04 1.46 1.43 2ka5A20 LYS 41 HG3 -0.09 0.01 0.05 -0.04 1.46 1.38 2ka5A20 LYS 41 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 2ka5A20 LYS 41 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 2ka5A20 LYS 41 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2ka5A20 LYS 41 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2ka5A20 TRP 42 H 0.16 0.68 -0.13 -0.55 7.97 8.13 2ka5A20 TRP 42 HA -0.26 0.04 0.48 -0.75 4.62 4.12 2ka5A20 TRP 42 HB2 -0.23 -0.02 0.02 -0.04 3.23 2.96 2ka5A20 TRP 42 HB3 -0.18 0.08 0.05 -0.04 3.23 3.14 2ka5A20 TRP 42 HD1 -0.66 0.02 -0.08 -0.04 7.22 6.45 2ka5A20 TRP 42 HE1 -0.60 0.06 -0.14 -0.04 10.20 9.48 2ka5A20 TRP 42 HE3 -0.50 0.02 0.02 -0.04 7.59 7.09 2ka5A20 TRP 42 HZ2 -0.09 0.05 -0.17 -0.04 7.44 7.18 2ka5A20 TRP 42 HZ3 -1.30 -0.04 -0.06 -0.04 7.13 5.69 2ka5A20 TRP 42 HH2 0.03 -0.02 -0.11 -0.04 7.19 7.06 2ka5A20 VAL 43 H -0.56 0.62 0.06 -0.55 8.24 7.81 2ka5A20 VAL 43 HA -1.47 -0.03 0.21 -0.75 4.13 2.08 2ka5A20 VAL 43 HB -0.28 0.11 0.08 -0.04 2.12 1.99 2ka5A20 VAL 43 HG13 -0.24 -0.02 -0.10 -0.04 0.97 0.57 2ka5A20 VAL 43 HG23 -1.27 -0.00 0.00 -0.04 0.95 -0.36 2ka5A20 PHE 44 H 0.02 0.66 -0.34 -0.55 8.34 8.12 2ka5A20 PHE 44 HA -0.17 -0.04 0.57 -0.75 4.62 4.23 2ka5A20 PHE 44 HB2 -0.11 0.18 0.18 -0.04 3.15 3.36 2ka5A20 PHE 44 HB3 -0.10 -0.00 0.03 -0.04 3.06 2.95 2ka5A20 PHE 44 HD2 -0.07 -0.01 -0.01 -0.04 7.28 7.15 2ka5A20 PHE 44 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 2ka5A20 PHE 44 HZ -0.01 0.03 -0.05 -0.04 7.32 7.25 2ka5A20 ASP 45 H -0.05 0.65 0.08 -0.55 8.40 8.54 2ka5A20 ASP 45 HA -0.04 -0.01 0.26 -0.75 4.63 4.08 2ka5A20 ASP 45 HB2 -0.03 0.04 0.17 -0.04 2.71 2.84 2ka5A20 ASP 45 HB3 -0.11 -0.01 0.15 -0.04 2.70 2.69 2ka5A20 GLU 46 H -0.52 0.67 -0.24 -0.55 8.60 7.96 2ka5A20 GLU 46 HA -0.31 0.08 0.37 -0.75 4.29 3.67 2ka5A20 GLU 46 HB2 -0.46 -0.05 -0.00 -0.04 2.09 1.54 2ka5A20 GLU 46 HB3 -1.84 -0.00 -0.13 -0.04 1.99 -0.02 2ka5A20 GLU 46 HG2 -0.04 -0.07 -0.09 -0.04 2.34 2.10 2ka5A20 GLU 46 HG3 -1.13 -0.04 -0.14 -0.04 2.34 0.99 2ka5A20 PHE 47 H -0.60 0.33 -0.21 -0.55 8.34 7.30 2ka5A20 PHE 47 HA -0.09 0.18 0.92 -0.75 4.62 4.87 2ka5A20 PHE 47 HB2 -0.33 0.05 0.09 -0.04 3.15 2.92 2ka5A20 PHE 47 HB3 -0.39 -0.04 -0.00 -0.04 3.06 2.58 2ka5A20 PHE 47 HD2 -0.64 0.12 -0.10 -0.04 7.28 6.62 2ka5A20 PHE 47 HE2 -1.14 -0.02 -0.12 -0.04 7.38 6.06 2ka5A20 PHE 47 HZ -1.05 -0.03 -0.15 -0.04 7.32 6.04 2ka5A20 LEU 48 H -0.10 0.46 0.37 -0.55 8.37 8.55 2ka5A20 LEU 48 HA -0.05 0.31 0.21 -0.75 4.35 4.07 2ka5A20 LEU 48 HB2 -0.36 -0.11 0.21 -0.04 1.64 1.34 2ka5A20 LEU 48 HB3 -0.32 0.06 0.01 -0.04 1.64 1.35 2ka5A20 LEU 48 HG -0.17 0.13 -0.05 -0.04 1.64 1.52 2ka5A20 LEU 48 HD13 -0.51 -0.02 -0.08 -0.04 0.93 0.28 2ka5A20 LEU 48 HD23 -0.12 -0.02 -0.13 -0.04 0.89 0.58 2ka5A20 ASN 49 H -0.09 0.59 0.02 -0.55 8.53 8.51 2ka5A20 ASN 49 HA -0.05 0.07 0.42 -0.75 4.76 4.45 2ka5A20 ASN 49 HB2 -0.00 -0.01 -0.43 -0.04 2.88 2.39 2ka5A20 ASN 49 HB3 -0.00 0.05 -0.12 -0.04 2.79 2.67 2ka5A20 ASN 49 HD21 0.15 -0.04 -0.10 -0.04 7.03 7.00 2ka5A20 ASN 49 HD22 0.21 -0.01 -0.04 -0.04 7.74 7.86 2ka5A20 LYS 50 H -0.02 0.06 -0.69 -0.55 8.42 7.22 2ka5A20 LYS 50 HA 0.01 0.02 0.53 -0.75 4.32 4.13 2ka5A20 LYS 50 HB2 0.06 -0.10 -0.44 -0.04 1.87 1.35 2ka5A20 LYS 50 HB3 0.28 -0.06 -0.07 -0.04 1.79 1.90 2ka5A20 LYS 50 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 2ka5A20 LYS 50 HG3 -0.01 0.09 0.02 -0.04 1.46 1.52 2ka5A20 LYS 50 HD2 0.24 0.08 0.06 -0.04 1.69 2.03 2ka5A20 LYS 50 HD3 0.16 -0.06 0.03 -0.04 1.68 1.76 2ka5A20 LYS 50 HE2 0.04 -0.00 0.04 -0.04 2.99 3.03 2ka5A20 LYS 50 HE3 0.10 -0.07 0.02 -0.04 2.99 3.00 2ka5A20 GLY 51 H 0.00 0.29 -0.47 -0.55 8.43 7.71 2ka5A20 GLY 51 HA2 -0.06 0.05 0.25 -0.51 4.01 3.74 2ka5A20 GLY 51 HA3 -0.10 0.05 0.69 -0.51 4.01 4.14 2ka5A20 TYR 52 H 0.16 0.51 0.04 -0.55 8.29 8.44 2ka5A20 TYR 52 HA -0.05 0.05 0.45 -0.75 4.56 4.26 2ka5A20 TYR 52 HB2 -0.01 -0.10 -0.16 -0.04 3.06 2.75 2ka5A20 TYR 52 HB3 -0.10 -0.13 0.00 -0.04 2.98 2.72 2ka5A20 TYR 52 HD2 -0.04 0.14 -0.00 -0.04 7.15 7.20 2ka5A20 TYR 52 HE2 -0.00 -0.04 -0.13 -0.04 6.85 6.63 2ka5A20 ASN 53 H 0.05 0.12 0.23 -0.55 8.53 8.39 2ka5A20 ASN 53 HA -0.02 0.14 0.74 -0.75 4.76 4.87 2ka5A20 ASN 53 HB2 -0.01 0.00 0.05 -0.04 2.88 2.88 2ka5A20 ASN 53 HB3 0.02 -0.05 0.11 -0.04 2.79 2.83 2ka5A20 ASN 53 HD21 -0.04 -0.15 -0.13 -0.04 7.03 6.68 2ka5A20 ASN 53 HD22 -0.04 0.04 -0.23 -0.04 7.74 7.47 2ka5A20 LYS 54 H -0.00 0.11 0.16 -0.55 8.42 8.13 2ka5A20 LYS 54 HA -0.07 0.47 1.08 -0.75 4.32 5.05 2ka5A20 LYS 54 HB2 -0.08 0.07 0.18 -0.04 1.87 2.00 2ka5A20 LYS 54 HB3 -0.30 -0.07 0.03 -0.04 1.79 1.41 2ka5A20 LYS 54 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 2ka5A20 LYS 54 HG3 0.06 0.14 -0.21 -0.04 1.46 1.40 2ka5A20 LYS 54 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.53 2ka5A20 LYS 54 HD3 0.02 0.05 -0.07 -0.04 1.68 1.64 2ka5A20 LYS 54 HE2 0.03 0.11 -0.06 -0.04 2.99 3.03 2ka5A20 LYS 54 HE3 0.00 -0.19 -0.05 -0.04 2.99 2.72 2ka5A20 ILE 55 H -0.19 0.51 0.38 -0.55 8.25 8.41 2ka5A20 ILE 55 HA -0.47 0.13 0.81 -0.75 4.18 3.89 2ka5A20 ILE 55 HB -0.27 0.06 -0.01 -0.04 1.89 1.62 2ka5A20 ILE 55 HG12 -0.50 -0.02 -0.09 -0.04 1.49 0.84 2ka5A20 ILE 55 HG13 -0.67 0.03 0.03 -0.04 1.21 0.56 2ka5A20 ILE 55 HG23 -0.44 -0.04 -0.17 -0.04 0.93 0.24 2ka5A20 ILE 55 HD13 -0.20 -0.02 -0.41 -0.04 0.88 0.21 2ka5A20 PHE 56 H -0.07 0.23 0.17 -0.55 8.34 8.11 2ka5A20 PHE 56 HA 0.27 0.31 0.81 -0.75 4.62 5.26 2ka5A20 PHE 56 HB2 0.03 -0.01 0.11 -0.04 3.15 3.23 2ka5A20 PHE 56 HB3 0.08 -0.03 -0.21 -0.04 3.06 2.86 2ka5A20 PHE 56 HD2 0.07 -0.00 -0.05 -0.04 7.28 7.26 2ka5A20 PHE 56 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 2ka5A20 PHE 56 HZ -0.10 0.17 -0.45 -0.04 7.32 6.90 2ka5A20 LEU 57 H 0.50 0.63 0.39 -0.55 8.37 9.34 2ka5A20 LEU 57 HA 0.25 0.20 0.92 -0.75 4.35 4.97 2ka5A20 LEU 57 HB2 0.44 -0.03 0.08 -0.04 1.64 2.10 2ka5A20 LEU 57 HB3 0.37 -0.03 0.22 -0.04 1.64 2.15 2ka5A20 LEU 57 HG 0.18 0.05 -0.28 -0.04 1.64 1.54 2ka5A20 LEU 57 HD13 0.23 0.01 0.05 -0.04 0.93 1.19 2ka5A20 LEU 57 HD23 0.20 -0.03 -0.06 -0.04 0.89 0.96 2ka5A20 VAL 58 H 0.18 0.84 0.42 -0.55 8.24 9.12 2ka5A20 VAL 58 HA 0.10 0.17 0.93 -0.75 4.13 4.58 2ka5A20 VAL 58 HB 0.08 -0.04 0.07 -0.04 2.12 2.18 2ka5A20 VAL 58 HG13 0.13 0.03 -0.24 -0.04 0.97 0.85 2ka5A20 VAL 58 HG23 0.09 -0.06 -0.02 -0.04 0.95 0.92 2ka5A20 LEU 59 H 0.07 0.61 0.32 -0.55 8.37 8.82 2ka5A20 LEU 59 HA 0.07 0.06 0.74 -0.75 4.35 4.46 2ka5A20 LEU 59 HB2 0.04 0.15 0.04 -0.04 1.64 1.82 2ka5A20 LEU 59 HB3 0.04 0.11 0.16 -0.04 1.64 1.91 2ka5A20 LEU 59 HG 0.08 0.15 -0.37 -0.04 1.64 1.45 2ka5A20 LEU 59 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.76 2ka5A20 LEU 59 HD23 0.04 -0.04 -0.08 -0.04 0.89 0.76 2ka5A20 SER 60 H 0.05 0.01 0.20 -0.55 8.46 8.18 2ka5A20 SER 60 HA 0.03 0.17 0.39 -0.75 4.49 4.32 2ka5A20 SER 60 HB2 0.04 -0.06 0.21 -0.04 3.95 4.09 2ka5A20 SER 60 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 2ka5A20 ASP 61 H 0.05 0.07 -0.26 -0.55 8.40 7.71 2ka5A20 ASP 61 HA 0.03 0.12 0.65 -0.75 4.63 4.68 2ka5A20 ASP 61 HB2 0.04 -0.05 0.03 -0.04 2.71 2.69 2ka5A20 ASP 61 HB3 0.05 0.23 0.09 -0.04 2.70 3.03 2ka5A20 VAL 62 H 0.04 0.39 -0.43 -0.55 8.24 7.69 2ka5A20 VAL 62 HA 0.03 0.13 0.74 -0.75 4.13 4.28 2ka5A20 VAL 62 HB 0.04 0.02 0.07 -0.04 2.12 2.21 2ka5A20 VAL 62 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 2ka5A20 VAL 62 HG23 0.07 -0.01 -0.34 -0.04 0.95 0.63 2ka5A20 GLU 63 H 0.02 0.16 0.21 -0.55 8.60 8.44 2ka5A20 GLU 63 HA 0.01 0.14 0.51 -0.75 4.29 4.20 2ka5A20 GLU 63 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 2ka5A20 GLU 63 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 2ka5A20 GLU 63 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 2ka5A20 GLU 63 HG3 0.01 -0.04 -0.27 -0.04 2.34 1.99 2ka5A20 SER 64 H 0.01 0.13 0.05 -0.55 8.46 8.10 2ka5A20 SER 64 HA -0.01 0.16 0.74 -0.75 4.49 4.63 2ka5A20 SER 64 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 2ka5A20 SER 64 HB3 0.00 0.08 -0.35 -0.04 3.93 3.62 2ka5A20 ILE 65 H -0.03 0.31 0.18 -0.55 8.25 8.16 2ka5A20 ILE 65 HA -0.10 0.15 0.85 -0.75 4.18 4.32 2ka5A20 ILE 65 HB -0.08 0.09 -0.17 -0.04 1.89 1.69 2ka5A20 ILE 65 HG12 -0.24 0.06 -0.03 -0.04 1.49 1.23 2ka5A20 ILE 65 HG13 -0.38 -0.19 0.17 -0.04 1.21 0.77 2ka5A20 ILE 65 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.78 2ka5A20 ILE 65 HD13 -0.19 0.01 -0.19 -0.04 0.88 0.47 2ka5A20 ASP 66 H -0.27 0.06 0.21 -0.55 8.40 7.85 2ka5A20 ASP 66 HA -0.02 0.25 0.67 -0.75 4.63 4.78 2ka5A20 ASP 66 HB2 0.03 -0.02 0.19 -0.04 2.71 2.87 2ka5A20 ASP 66 HB3 0.18 -0.20 0.05 -0.04 2.70 2.69 2ka5A20 SER 67 H 0.02 0.23 0.15 -0.55 8.46 8.31 2ka5A20 SER 67 HA -0.03 0.11 0.40 -0.75 4.49 4.21 2ka5A20 SER 67 HB2 0.01 0.09 0.15 -0.04 3.95 4.16 2ka5A20 SER 67 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 2ka5A20 PHE 68 H 0.11 -0.11 -0.57 -0.55 8.34 7.22 2ka5A20 PHE 68 HA -0.04 0.24 0.76 -0.75 4.62 4.83 2ka5A20 PHE 68 HB2 -0.07 0.11 0.08 -0.04 3.15 3.22 2ka5A20 PHE 68 HB3 -0.05 0.02 0.09 -0.04 3.06 3.08 2ka5A20 PHE 68 HD2 -0.07 0.07 -0.02 -0.04 7.28 7.22 2ka5A20 PHE 68 HE2 -0.08 0.12 0.02 -0.04 7.38 7.39 2ka5A20 PHE 68 HZ -0.06 -0.12 -0.25 -0.04 7.32 6.84 2ka5A20 SER 69 H -1.59 0.06 0.07 -0.55 8.46 6.46 2ka5A20 SER 69 HA -0.29 0.11 0.03 -0.75 4.49 3.59 2ka5A20 SER 69 HB2 -0.56 0.08 -0.01 -0.04 3.95 3.42 2ka5A20 SER 69 HB3 -0.67 0.02 0.05 -0.04 3.93 3.29 2ka5A20 LEU 70 H -0.29 0.41 -0.17 -0.55 8.37 7.77 2ka5A20 LEU 70 HA -0.09 0.01 0.31 -0.75 4.35 3.83 2ka5A20 LEU 70 HB2 -0.10 0.04 -0.10 -0.04 1.64 1.44 2ka5A20 LEU 70 HB3 -0.07 0.04 -0.08 -0.04 1.64 1.49 2ka5A20 LEU 70 HG -0.02 0.06 -0.28 -0.04 1.64 1.36 2ka5A20 LEU 70 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2ka5A20 LEU 70 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2ka5A20 GLY 71 H -0.05 0.39 -0.44 -0.55 8.43 7.79 2ka5A20 GLY 71 HA2 0.02 0.11 0.64 -0.51 4.01 4.28 2ka5A20 GLY 71 HA3 0.02 0.14 0.24 -0.51 4.01 3.90 2ka5A20 VAL 72 H -0.03 0.33 -0.20 -0.55 8.24 7.78 2ka5A20 VAL 72 HA 0.08 0.15 0.68 -0.75 4.13 4.28 2ka5A20 VAL 72 HB -0.12 0.10 0.18 -0.04 2.12 2.24 2ka5A20 VAL 72 HG13 0.14 -0.00 -0.04 -0.04 0.97 1.02 2ka5A20 VAL 72 HG23 0.07 0.01 -0.06 -0.04 0.95 0.93 2ka5A20 ILE 73 H -0.01 0.45 -0.05 -0.55 8.25 8.09 2ka5A20 ILE 73 HA 0.14 0.03 0.19 -0.75 4.18 3.78 2ka5A20 ILE 73 HB 0.06 0.18 0.12 -0.04 1.89 2.22 2ka5A20 ILE 73 HG12 0.18 0.01 -0.04 -0.04 1.49 1.60 2ka5A20 ILE 73 HG13 0.02 -0.06 -0.04 -0.04 1.21 1.08 2ka5A20 ILE 73 HG23 0.37 0.00 -0.14 -0.04 0.93 1.12 2ka5A20 ILE 73 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.56 2ka5A20 VAL 74 H 0.10 0.31 -0.04 -0.55 8.24 8.06 2ka5A20 VAL 74 HA 0.16 0.05 0.59 -0.75 4.13 4.18 2ka5A20 VAL 74 HB 0.06 0.06 0.16 -0.04 2.12 2.35 2ka5A20 VAL 74 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 2ka5A20 VAL 74 HG23 0.05 0.03 -0.08 -0.04 0.95 0.91 2ka5A20 ASN 75 H 0.09 0.20 -0.51 -0.55 8.53 7.76 2ka5A20 ASN 75 HA 0.08 0.05 0.32 -0.75 4.76 4.45 2ka5A20 ASN 75 HB2 0.08 0.19 0.22 -0.04 2.88 3.33 2ka5A20 ASN 75 HB3 0.11 0.00 0.01 -0.04 2.79 2.88 2ka5A20 ASN 75 HD21 0.06 0.12 0.08 -0.04 7.03 7.25 2ka5A20 ASN 75 HD22 0.06 -0.02 0.02 -0.04 7.74 7.75 2ka5A20 ILE 76 H 0.12 0.55 -0.28 -0.55 8.25 8.09 2ka5A20 ILE 76 HA 0.10 0.02 0.35 -0.75 4.18 3.91 2ka5A20 ILE 76 HB 0.03 0.18 0.09 -0.04 1.89 2.15 2ka5A20 ILE 76 HG12 0.14 -0.01 -0.05 -0.04 1.49 1.53 2ka5A20 ILE 76 HG13 0.17 0.06 -0.06 -0.04 1.21 1.35 2ka5A20 ILE 76 HG23 -0.27 -0.02 -0.16 -0.04 0.93 0.44 2ka5A20 ILE 76 HD13 0.24 -0.04 -0.20 -0.04 0.88 0.84 2ka5A20 LEU 77 H 0.19 0.41 -0.26 -0.55 8.37 8.17 2ka5A20 LEU 77 HA 0.27 -0.02 0.52 -0.75 4.35 4.36 2ka5A20 LEU 77 HB2 0.40 -0.07 0.09 -0.04 1.64 2.02 2ka5A20 LEU 77 HB3 0.18 0.14 0.25 -0.04 1.64 2.16 2ka5A20 LEU 77 HG 0.05 0.04 -0.28 -0.04 1.64 1.41 2ka5A20 LEU 77 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 2ka5A20 LEU 77 HD23 -0.01 0.03 -0.21 -0.04 0.89 0.66 2ka5A20 LYS 78 H 0.09 0.73 -0.07 -0.55 8.42 8.61 2ka5A20 LYS 78 HA 0.02 0.03 0.29 -0.75 4.32 3.90 2ka5A20 LYS 78 HB2 0.05 0.08 0.03 -0.04 1.87 1.99 2ka5A20 LYS 78 HB3 0.03 -0.02 0.13 -0.04 1.79 1.88 2ka5A20 LYS 78 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.41 2ka5A20 LYS 78 HG3 0.06 0.14 -0.14 -0.04 1.46 1.48 2ka5A20 LYS 78 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.61 2ka5A20 LYS 78 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2ka5A20 LYS 78 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2ka5A20 LYS 78 HE3 0.04 -0.08 -0.13 -0.04 2.99 2.78 2ka5A20 SER 79 H 0.03 0.08 -1.43 -0.55 8.46 6.61 2ka5A20 SER 79 HA -0.01 0.13 0.78 -0.75 4.49 4.63 2ka5A20 SER 79 HB2 0.09 0.04 -0.02 -0.04 3.95 4.03 2ka5A20 SER 79 HB3 -0.01 0.11 0.18 -0.04 3.93 4.18 2ka5A20 ILE 80 H -0.03 0.63 0.20 -0.55 8.25 8.50 2ka5A20 ILE 80 HA -0.08 0.04 0.48 -0.75 4.18 3.86 2ka5A20 ILE 80 HB 0.03 0.06 0.15 -0.04 1.89 2.09 2ka5A20 ILE 80 HG12 -0.09 0.01 -0.05 -0.04 1.49 1.32 2ka5A20 ILE 80 HG13 -0.09 0.08 0.05 -0.04 1.21 1.20 2ka5A20 ILE 80 HG23 -0.01 0.04 -0.30 -0.04 0.93 0.62 2ka5A20 ILE 80 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.56 2ka5A20 SER 81 H -0.03 0.75 0.05 -0.55 8.46 8.69 2ka5A20 SER 81 HA -0.12 0.12 0.49 -0.75 4.49 4.23 2ka5A20 SER 81 HB2 -0.04 0.07 0.01 -0.04 3.95 3.94 2ka5A20 SER 81 HB3 -0.07 -0.00 -0.03 -0.04 3.93 3.79 2ka5A20 SER 82 H -0.04 0.11 -0.76 -0.55 8.46 7.23 2ka5A20 SER 82 HA -0.03 0.09 0.68 -0.75 4.49 4.48 2ka5A20 SER 82 HB2 -0.03 0.10 0.09 -0.04 3.95 4.07 2ka5A20 SER 82 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.85 2ka5A20 SER 83 H -0.06 0.30 -0.11 -0.55 8.46 8.04 2ka5A20 SER 83 HA -0.05 0.01 0.42 -0.75 4.49 4.11 2ka5A20 SER 83 HB2 -0.08 -0.03 0.25 -0.04 3.95 4.05 2ka5A20 SER 83 HB3 -0.08 0.00 0.02 -0.04 3.93 3.83 2ka5A20 GLY 84 H -0.05 0.46 0.22 -0.55 8.43 8.52 2ka5A20 GLY 84 HA2 -0.02 0.03 0.35 -0.51 4.01 3.87 2ka5A20 GLY 84 HA3 -0.01 0.07 0.41 -0.51 4.01 3.96 2ka5A20 GLY 85 H -0.05 0.31 0.20 -0.55 8.43 8.35 2ka5A20 GLY 85 HA2 0.10 0.15 0.89 -0.51 4.01 4.63 2ka5A20 GLY 85 HA3 0.02 0.09 0.44 -0.51 4.01 4.05 2ka5A20 PHE 86 H 0.16 0.68 0.41 -0.55 8.34 9.04 2ka5A20 PHE 86 HA 0.08 0.14 0.78 -0.75 4.62 4.86 2ka5A20 PHE 86 HB2 0.05 -0.04 -0.06 -0.04 3.15 3.06 2ka5A20 PHE 86 HB3 0.12 -0.11 -0.09 -0.04 3.06 2.94 2ka5A20 PHE 86 HD2 0.07 -0.11 -0.14 -0.04 7.28 7.05 2ka5A20 PHE 86 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.31 2ka5A20 PHE 86 HZ 0.03 -0.07 -0.03 -0.04 7.32 7.21 2ka5A20 PHE 87 H 0.21 0.33 0.21 -0.55 8.34 8.54 2ka5A20 PHE 87 HA 0.11 0.25 0.72 -0.75 4.62 4.95 2ka5A20 PHE 87 HB2 -0.01 0.03 0.05 -0.04 3.15 3.19 2ka5A20 PHE 87 HB3 0.02 -0.01 -0.03 -0.04 3.06 3.00 2ka5A20 PHE 87 HD2 0.08 0.06 -0.06 -0.04 7.28 7.31 2ka5A20 PHE 87 HE2 0.10 -0.01 -0.09 -0.04 7.38 7.33 2ka5A20 PHE 87 HZ 0.09 -0.09 -0.11 -0.04 7.32 7.18 2ka5A20 ALA 88 H 0.50 0.42 0.34 -0.55 8.40 9.12 2ka5A20 ALA 88 HA -0.22 0.09 0.71 -0.75 4.34 4.17 2ka5A20 ALA 88 HB3 0.38 0.00 -0.16 -0.04 1.41 1.59 2ka5A20 LEU 89 H 0.03 0.33 0.22 -0.55 8.37 8.40 2ka5A20 LEU 89 HA 0.18 0.15 1.00 -0.75 4.35 4.92 2ka5A20 LEU 89 HB2 0.03 -0.07 0.07 -0.04 1.64 1.63 2ka5A20 LEU 89 HB3 0.11 0.12 0.19 -0.04 1.64 2.02 2ka5A20 LEU 89 HG -0.08 0.19 0.07 -0.04 1.64 1.78 2ka5A20 LEU 89 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 2ka5A20 LEU 89 HD23 -0.17 -0.03 -0.23 -0.04 0.89 0.42 2ka5A20 VAL 90 H 0.09 0.63 0.33 -0.55 8.24 8.73 2ka5A20 VAL 90 HA 0.03 0.23 0.66 -0.75 4.13 4.29 2ka5A20 VAL 90 HB 0.07 -0.04 -0.16 -0.04 2.12 1.95 2ka5A20 VAL 90 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 2ka5A20 VAL 90 HG23 -0.02 -0.01 -0.55 -0.04 0.95 0.33 2ka5A20 SER 91 H 0.02 0.38 0.26 -0.55 8.46 8.57 2ka5A20 SER 91 HA 0.02 0.06 0.48 -0.75 4.49 4.29 2ka5A20 SER 91 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 2ka5A20 SER 91 HB3 0.03 -0.19 0.31 -0.04 3.93 4.04 2ka5A20 PRO 92 HA 0.02 0.14 0.36 -0.51 4.44 4.45 2ka5A20 PRO 92 HB2 -0.01 -0.11 0.09 -0.04 2.28 2.21 2ka5A20 PRO 92 HB3 0.00 0.03 -0.03 -0.04 2.02 1.99 2ka5A20 PRO 92 HG2 -0.01 0.01 -0.14 -0.04 2.03 1.85 2ka5A20 PRO 92 HG3 -0.02 0.04 -0.09 -0.04 2.03 1.91 2ka5A20 PRO 92 HD2 0.01 0.07 0.10 -0.04 3.68 3.81 2ka5A20 PRO 92 HD3 0.01 0.20 0.01 -0.04 3.65 3.84 2ka5A20 ASN 93 H 0.00 0.19 0.20 -0.55 8.53 8.38 2ka5A20 ASN 93 HA 0.00 0.19 0.52 -0.75 4.76 4.71 2ka5A20 ASN 93 HB2 0.00 -0.10 0.13 -0.04 2.88 2.87 2ka5A20 ASN 93 HB3 0.01 0.31 0.07 -0.04 2.79 3.14 2ka5A20 ASN 93 HD21 0.01 -0.05 0.09 -0.04 7.03 7.03 2ka5A20 ASN 93 HD22 0.01 0.57 0.17 -0.04 7.74 8.44 2ka5A20 GLU 94 H -0.00 0.32 0.15 -0.55 8.60 8.52 2ka5A20 GLU 94 HA -0.01 0.09 0.29 -0.75 4.29 3.91 2ka5A20 GLU 94 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 2ka5A20 GLU 94 HB3 -0.00 0.04 0.12 -0.04 1.99 2.11 2ka5A20 GLU 94 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.26 2ka5A20 GLU 94 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 2ka5A20 LYS 95 H -0.00 0.09 -0.42 -0.55 8.42 7.53 2ka5A20 LYS 95 HA -0.00 0.14 0.52 -0.75 4.32 4.22 2ka5A20 LYS 95 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 2ka5A20 LYS 95 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 2ka5A20 LYS 95 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 2ka5A20 LYS 95 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2ka5A20 LYS 95 HD2 0.00 0.12 -0.06 -0.04 1.69 1.70 2ka5A20 LYS 95 HD3 -0.00 0.03 -0.21 -0.04 1.68 1.46 2ka5A20 LYS 95 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2ka5A20 LYS 95 HE3 -0.01 -0.11 0.06 -0.04 2.99 2.89 2ka5A20 VAL 96 H -0.00 0.17 -0.11 -0.55 8.24 7.75 2ka5A20 VAL 96 HA -0.01 0.05 0.77 -0.75 4.13 4.19 2ka5A20 VAL 96 HB 0.00 0.01 0.26 -0.04 2.12 2.34 2ka5A20 VAL 96 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2ka5A20 VAL 96 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 2ka5A20 GLU 97 H -0.01 0.48 -0.07 -0.55 8.60 8.46 2ka5A20 GLU 97 HA -0.02 -0.01 0.23 -0.75 4.29 3.74 2ka5A20 GLU 97 HB2 -0.01 0.14 0.12 -0.04 2.09 2.29 2ka5A20 GLU 97 HB3 -0.02 0.04 0.05 -0.04 1.99 2.01 2ka5A20 GLU 97 HG2 -0.02 -0.08 -0.05 -0.04 2.34 2.16 2ka5A20 GLU 97 HG3 -0.02 -0.04 -0.16 -0.04 2.34 2.09 2ka5A20 ARG 98 H -0.01 0.20 -0.53 -0.55 8.46 7.57 2ka5A20 ARG 98 HA -0.01 0.05 0.27 -0.75 4.34 3.89 2ka5A20 ARG 98 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 2ka5A20 ARG 98 HB3 -0.01 0.08 0.24 -0.04 1.80 2.08 2ka5A20 ARG 98 HG2 -0.00 -0.09 0.07 -0.04 1.67 1.61 2ka5A20 ARG 98 HG3 -0.01 0.20 -0.03 -0.04 1.67 1.78 2ka5A20 ARG 98 HD2 -0.01 -0.03 -0.34 -0.04 3.22 2.81 2ka5A20 ARG 98 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2ka5A20 VAL 99 H -0.01 0.42 -0.29 -0.55 8.24 7.81 2ka5A20 VAL 99 HA -0.01 0.18 0.88 -0.75 4.13 4.43 2ka5A20 VAL 99 HB -0.01 0.09 0.10 -0.04 2.12 2.26 2ka5A20 VAL 99 HG13 -0.02 0.01 0.10 -0.04 0.97 1.03 2ka5A20 VAL 99 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.90 2ka5A20 LEU 100 H -0.01 0.72 0.14 -0.55 8.37 8.67 2ka5A20 LEU 100 HA -0.01 0.08 0.35 -0.75 4.35 4.02 2ka5A20 LEU 100 HB2 -0.02 0.17 -0.07 -0.04 1.64 1.68 2ka5A20 LEU 100 HB3 -0.02 -0.20 0.04 -0.04 1.64 1.43 2ka5A20 LEU 100 HG -0.01 0.00 -0.02 -0.04 1.64 1.57 2ka5A20 LEU 100 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 2ka5A20 LEU 100 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.71 2ka5A20 SER 101 H -0.01 0.31 -0.52 -0.55 8.46 7.69 2ka5A20 SER 101 HA -0.02 0.01 0.66 -0.75 4.49 4.39 2ka5A20 SER 101 HB2 -0.02 0.05 0.10 -0.04 3.95 4.05 2ka5A20 SER 101 HB3 -0.01 0.06 0.08 -0.04 3.93 4.02 2ka5A20 LEU 102 H -0.01 0.12 -0.28 -0.55 8.37 7.66 2ka5A20 LEU 102 HA -0.01 0.06 0.18 -0.75 4.35 3.83 2ka5A20 LEU 102 HB2 -0.01 0.08 0.29 -0.04 1.64 1.96 2ka5A20 LEU 102 HB3 -0.00 -0.02 0.06 -0.04 1.64 1.64 2ka5A20 LEU 102 HG -0.00 0.08 0.18 -0.04 1.64 1.86 2ka5A20 LEU 102 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 2ka5A20 LEU 102 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 2ka5A20 THR 103 H -0.01 0.56 -0.02 -0.55 8.28 8.26 2ka5A20 THR 103 HA -0.00 0.12 0.52 -0.75 4.39 4.28 2ka5A20 THR 103 HB -0.00 -0.05 0.04 -0.04 4.32 4.27 2ka5A20 THR 103 HG23 -0.01 -0.04 -0.21 -0.04 1.22 0.92 2ka5A20 ASN 104 H -0.01 0.25 -0.98 -0.55 8.53 7.25 2ka5A20 ASN 104 HA -0.01 0.01 0.31 -0.75 4.76 4.32 2ka5A20 ASN 104 HB2 -0.00 0.10 0.18 -0.04 2.88 3.12 2ka5A20 ASN 104 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.74 2ka5A20 ASN 104 HD21 -0.00 -0.02 -0.32 -0.04 7.03 6.65 2ka5A20 ASN 104 HD22 -0.00 -0.04 -0.03 -0.04 7.74 7.63 2ka5A20 LEU 105 H -0.01 0.54 0.17 -0.55 8.37 8.52 2ka5A20 LEU 105 HA -0.00 0.17 0.70 -0.75 4.35 4.46 2ka5A20 LEU 105 HB2 -0.01 0.02 -0.25 -0.04 1.64 1.36 2ka5A20 LEU 105 HB3 -0.01 -0.11 0.11 -0.04 1.64 1.59 2ka5A20 LEU 105 HG 0.00 -0.07 -0.04 -0.04 1.64 1.50 2ka5A20 LEU 105 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 2ka5A20 LEU 105 HD23 0.01 0.07 -0.09 -0.04 0.89 0.84 2ka5A20 ASP 106 H -0.02 0.48 0.16 -0.55 8.40 8.46 2ka5A20 ASP 106 HA -0.06 0.06 0.31 -0.75 4.63 4.19 2ka5A20 ASP 106 HB2 -0.05 0.01 -0.07 -0.04 2.71 2.56 2ka5A20 ASP 106 HB3 -0.03 -0.10 -0.07 -0.04 2.70 2.45 2ka5A20 ARG 107 H -0.03 -0.02 -0.31 -0.55 8.46 7.55 2ka5A20 ARG 107 HA -0.03 0.12 0.30 -0.75 4.34 3.98 2ka5A20 ARG 107 HB2 -0.01 0.02 -0.09 -0.04 1.90 1.77 2ka5A20 ARG 107 HB3 -0.02 0.05 0.06 -0.04 1.80 1.85 2ka5A20 ARG 107 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2ka5A20 ARG 107 HG3 -0.02 -0.09 0.11 -0.04 1.67 1.64 2ka5A20 ARG 107 HD2 -0.01 0.11 0.08 -0.04 3.22 3.35 2ka5A20 ARG 107 HD3 -0.01 0.04 0.02 -0.04 3.22 3.22 2ka5A20 ILE 108 H -0.03 0.10 -0.70 -0.55 8.25 7.07 2ka5A20 ILE 108 HA -0.02 0.13 0.59 -0.75 4.18 4.12 2ka5A20 ILE 108 HB -0.01 -0.00 0.12 -0.04 1.89 1.96 2ka5A20 ILE 108 HG12 -0.01 -0.26 -0.48 -0.04 1.49 0.69 2ka5A20 ILE 108 HG13 0.00 0.11 -0.04 -0.04 1.21 1.25 2ka5A20 ILE 108 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2ka5A20 ILE 108 HD13 -0.00 0.01 -0.21 -0.04 0.88 0.64 2ka5A20 VAL 109 H -0.06 0.32 0.08 -0.55 8.24 8.03 2ka5A20 VAL 109 HA -0.12 0.15 0.44 -0.75 4.13 3.85 2ka5A20 VAL 109 HB -0.19 -0.02 0.08 -0.04 2.12 1.95 2ka5A20 VAL 109 HG13 -0.80 -0.05 -0.04 -0.04 0.97 0.04 2ka5A20 VAL 109 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.85 2ka5A20 LYS 110 H -0.19 0.14 0.33 -0.55 8.42 8.15 2ka5A20 LYS 110 HA -0.13 0.22 0.60 -0.75 4.32 4.26 2ka5A20 LYS 110 HB2 0.08 0.07 0.17 -0.04 1.87 2.14 2ka5A20 LYS 110 HB3 -0.12 -0.07 0.03 -0.04 1.79 1.59 2ka5A20 LYS 110 HG2 0.00 0.25 0.04 -0.04 1.46 1.71 2ka5A20 LYS 110 HG3 0.19 0.01 0.01 -0.04 1.46 1.63 2ka5A20 LYS 110 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 2ka5A20 LYS 110 HD3 -0.12 -0.07 0.03 -0.04 1.68 1.48 2ka5A20 LYS 110 HE2 -0.25 -0.01 0.08 -0.04 2.99 2.78 2ka5A20 LYS 110 HE3 -0.31 -0.20 0.20 -0.04 2.99 2.64 2ka5A20 ILE 111 H -0.38 0.41 0.22 -0.55 8.25 7.95 2ka5A20 ILE 111 HA -0.07 0.03 0.83 -0.75 4.18 4.22 2ka5A20 ILE 111 HB -0.12 0.01 -0.23 -0.04 1.89 1.52 2ka5A20 ILE 111 HG12 -0.03 -0.03 -0.08 -0.04 1.49 1.31 2ka5A20 ILE 111 HG13 -0.04 0.02 0.06 -0.04 1.21 1.20 2ka5A20 ILE 111 HG23 -0.10 0.00 -0.17 -0.04 0.93 0.63 2ka5A20 ILE 111 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.65 2ka5A20 TYR 112 H 0.05 0.53 0.23 -0.55 8.29 8.54 2ka5A20 TYR 112 HA -0.07 0.15 0.69 -0.75 4.56 4.57 2ka5A20 TYR 112 HB2 -0.18 0.10 -0.13 -0.04 3.06 2.81 2ka5A20 TYR 112 HB3 -0.14 -0.16 -0.09 -0.04 2.98 2.55 2ka5A20 TYR 112 HD2 -0.12 -0.04 -0.12 -0.04 7.15 6.83 2ka5A20 TYR 112 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.76 2ka5A20 ASP 113 H 0.11 0.13 0.15 -0.55 8.40 8.24 2ka5A20 ASP 113 HA 0.02 0.12 0.64 -0.75 4.63 4.65 2ka5A20 ASP 113 HB2 0.02 0.00 0.19 -0.04 2.71 2.89 2ka5A20 ASP 113 HB3 0.01 0.03 0.07 -0.04 2.70 2.76 2ka5A20 THR 114 H -0.01 0.08 0.16 -0.55 8.28 7.96 2ka5A20 THR 114 HA -0.03 0.27 0.81 -0.75 4.39 4.69 2ka5A20 THR 114 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 2ka5A20 THR 114 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.09 2ka5A20 ILE 115 H -0.05 0.24 0.13 -0.55 8.25 8.02 2ka5A20 ILE 115 HA -0.28 0.14 0.27 -0.75 4.18 3.56 2ka5A20 ILE 115 HB -0.01 0.01 0.09 -0.04 1.89 1.94 2ka5A20 ILE 115 HG12 0.00 -0.02 0.00 -0.04 1.49 1.43 2ka5A20 ILE 115 HG13 0.06 0.08 -0.06 -0.04 1.21 1.25 2ka5A20 ILE 115 HG23 0.09 0.02 -0.15 -0.04 0.93 0.85 2ka5A20 ILE 115 HD13 0.04 0.02 -0.19 -0.04 0.88 0.71 2ka5A20 SER 116 H -0.06 0.07 -0.16 -0.55 8.46 7.76 2ka5A20 SER 116 HA -0.06 0.11 0.47 -0.75 4.49 4.26 2ka5A20 SER 116 HB2 -0.02 0.03 0.09 -0.04 3.95 3.99 2ka5A20 SER 116 HB3 -0.04 0.02 0.05 -0.04 3.93 3.92 2ka5A20 GLU 117 H -0.12 0.06 -0.39 -0.55 8.60 7.61 2ka5A20 GLU 117 HA -0.09 0.14 0.41 -0.75 4.29 3.99 2ka5A20 GLU 117 HB2 -0.05 -0.17 0.17 -0.04 2.09 2.00 2ka5A20 GLU 117 HB3 0.05 0.02 0.09 -0.04 1.99 2.11 2ka5A20 GLU 117 HG2 0.02 0.11 0.08 -0.04 2.34 2.52 2ka5A20 GLU 117 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 2ka5A20 ALA 118 H -0.39 0.18 -0.79 -0.55 8.40 6.85 2ka5A20 ALA 118 HA -1.49 0.16 0.79 -0.75 4.34 3.05 2ka5A20 ALA 118 HB3 -1.39 0.02 -0.09 -0.04 1.41 -0.10 2ka5A20 MET 119 H -0.21 0.54 0.16 -0.55 8.47 8.42 2ka5A20 MET 119 HA 0.38 0.07 0.06 -0.75 4.52 4.26 2ka5A20 MET 119 HB2 0.04 0.11 0.08 -0.04 2.15 2.34 2ka5A20 MET 119 HB3 0.02 0.01 0.06 -0.04 2.03 2.08 2ka5A20 MET 119 HG2 0.13 0.05 -0.01 -0.04 2.63 2.77 2ka5A20 MET 119 HG3 0.19 -0.03 -0.05 -0.04 2.56 2.63 2ka5A20 MET 119 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 2ka5A20 GLU 120 H -0.06 0.20 -0.04 -0.55 8.60 8.16 2ka5A20 GLU 120 HA -0.02 0.18 0.69 -0.75 4.29 4.38 2ka5A20 GLU 120 HB2 -0.03 0.06 0.08 -0.04 2.09 2.15 2ka5A20 GLU 120 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.94 2ka5A20 GLU 120 HG2 -0.05 0.06 0.05 -0.04 2.34 2.36 2ka5A20 GLU 120 HG3 -0.05 0.04 -0.20 -0.04 2.34 2.09 2ka5A20 GLU 121 H -0.13 0.03 -0.62 -0.55 8.60 7.33 2ka5A20 GLU 121 HA -0.06 0.16 0.19 -0.75 4.29 3.83 2ka5A20 GLU 121 HB2 -0.10 -0.07 -0.12 -0.04 2.09 1.76 2ka5A20 GLU 121 HB3 -0.26 0.07 0.07 -0.04 1.99 1.83 2ka5A20 GLU 121 HG2 0.17 0.04 0.02 -0.04 2.34 2.53 2ka5A20 GLU 121 HG3 0.10 -0.02 -0.12 -0.04 2.34 2.26 2ka5A20 VAL 122 H -0.18 0.54 0.07 -0.55 8.24 8.13 2ka5A20 VAL 122 HA -0.01 0.02 0.35 -0.75 4.13 3.73 2ka5A20 VAL 122 HB 0.05 0.02 0.11 -0.04 2.12 2.26 2ka5A20 VAL 122 HG13 0.21 0.03 -0.19 -0.04 0.97 0.98 2ka5A20 VAL 122 HG23 0.46 -0.01 -0.10 -0.04 0.95 1.25 2ka5A20 ARG 123 H -0.12 0.08 -0.75 -0.55 8.46 7.12 2ka5A20 ARG 123 HA -0.23 0.05 0.30 -0.75 4.34 3.70 2ka5A20 ARG 123 HB2 -0.09 0.21 -0.10 -0.04 1.90 1.88 2ka5A20 ARG 123 HB3 -0.08 -0.01 -0.03 -0.04 1.80 1.64 2ka5A20 ARG 123 HG2 -0.03 -0.06 -0.06 -0.04 1.67 1.48 2ka5A20 ARG 123 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.60 2ka5A20 ARG 123 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2ka5A20 ARG 123 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.13 2ka5A20 ARG 124 H -0.21 0.53 -0.32 -0.55 8.46 7.91 2ka5A20 ARG 124 HA -0.17 0.13 0.56 -0.75 4.34 4.10 2ka5A20 ARG 124 HB2 -0.05 -0.05 0.17 -0.04 1.90 1.93 2ka5A20 ARG 124 HB3 -0.07 0.08 -0.13 -0.04 1.80 1.64 2ka5A20 ARG 124 HG2 -0.06 0.03 -0.03 -0.04 1.67 1.57 2ka5A20 ARG 124 HG3 -0.04 -0.06 -0.00 -0.04 1.67 1.53 2ka5A20 ARG 124 HD2 -0.07 -0.05 -0.28 -0.04 3.22 2.78 2ka5A20 ARG 124 HD3 -0.07 0.30 0.04 -0.04 3.22 3.46 2ka5A20 LYS 125 H -0.26 0.27 -0.08 -0.55 8.42 7.80 2ka5A20 LYS 125 HA 0.01 0.01 0.13 -0.75 4.32 3.72 2ka5A20 LYS 125 HB2 0.08 -0.06 0.01 -0.04 1.87 1.87 2ka5A20 LYS 125 HB3 0.05 -0.01 -0.04 -0.04 1.79 1.75 2ka5A20 LYS 125 HG2 0.26 -0.00 0.02 -0.04 1.46 1.70 2ka5A20 LYS 125 HG3 0.11 0.05 -0.02 -0.04 1.46 1.55 2ka5A20 LYS 125 HD2 0.06 -0.05 0.02 -0.04 1.69 1.68 2ka5A20 LYS 125 HD3 0.13 0.03 0.02 -0.04 1.68 1.82 2ka5A20 LYS 125 HE2 0.19 0.05 -0.01 -0.04 2.99 3.18 2ka5A20 LYS 125 HE3 0.10 0.00 -0.04 -0.04 2.99 3.02