============================================================================= 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 -13.437 0.512 -0.703 -99.200 -91.000 HIS 8 0.900 -4.245 -0.323 -4.187 -99.200 -91.000 HIS 9 0.900 -10.956 0.052 -9.767 -99.200 -91.000 HIS 10 0.900 -11.569 7.835 -9.052 -99.200 -91.000 HIS 11 0.900 -6.715 8.255 -4.671 -99.200 -91.000 HIS 12 0.900 -4.208 8.909 -11.743 -99.200 -91.000 PHE 14 1.000 2.973 3.367 -12.898 -99.200 -91.000 TYR 16 0.840 4.850 -0.600 -8.149 -99.200 -91.000 HIS 37 0.900 -0.587 5.770 7.632 -99.200 -91.000 PHE 39 1.000 6.699 2.830 1.289 -99.200 -91.000 TRP 42 1.040 2.798 -0.657 -2.390 -99.200 -91.000 TRP6 42 1.020 4.951 0.366 -2.134 -99.200 -91.000 PHE 44 1.000 4.369 -7.524 5.254 -99.200 -91.000 PHE 47 1.000 5.744 -4.448 -4.952 -99.200 -91.000 TYR 52 0.840 7.561 -9.928 -7.624 -99.200 -91.000 PHE 56 1.000 17.991 -4.830 -5.782 -99.200 -91.000 PHE 68 1.000 7.437 9.615 6.393 -99.200 -91.000 PHE 86 1.000 20.581 -11.509 1.366 -99.200 -91.000 PHE 87 1.000 15.183 -2.813 1.328 -99.200 -91.000 TYR 112 0.840 24.463 -4.128 -3.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka5A12 MET 1 HA -0.01 -0.05 0.21 -0.75 4.52 3.91 2ka5A12 MET 1 HB2 -0.00 0.03 -0.04 -0.04 2.15 2.09 2ka5A12 MET 1 HB3 -0.00 -0.01 0.03 -0.04 2.03 2.01 2ka5A12 MET 1 HG2 -0.00 -0.03 -0.14 -0.04 2.63 2.42 2ka5A12 MET 1 HG3 0.00 -0.00 -0.05 -0.04 2.56 2.46 2ka5A12 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 2ka5A12 GLY 2 H -0.01 0.33 0.15 -0.55 8.43 8.36 2ka5A12 GLY 2 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 2ka5A12 GLY 2 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 2ka5A12 SER 3 H 0.01 0.09 0.05 -0.55 8.46 8.05 2ka5A12 SER 3 HA 0.03 -0.05 0.36 -0.75 4.49 4.07 2ka5A12 SER 3 HB2 -0.02 0.18 0.04 -0.04 3.95 4.11 2ka5A12 SER 3 HB3 -0.02 0.06 -0.09 -0.04 3.93 3.84 2ka5A12 ASP 4 H 0.04 0.07 0.09 -0.55 8.40 8.05 2ka5A12 ASP 4 HA 0.02 0.09 0.50 -0.75 4.63 4.49 2ka5A12 ASP 4 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 2ka5A12 ASP 4 HB3 0.05 -0.04 0.16 -0.04 2.70 2.82 2ka5A12 LYS 5 H 0.06 0.17 0.02 -0.55 8.42 8.12 2ka5A12 LYS 5 HA 0.03 0.18 0.53 -0.75 4.32 4.31 2ka5A12 LYS 5 HB2 0.04 -0.03 -0.31 -0.04 1.87 1.53 2ka5A12 LYS 5 HB3 0.06 0.03 -0.15 -0.04 1.79 1.69 2ka5A12 LYS 5 HG2 0.05 0.03 0.03 -0.04 1.46 1.53 2ka5A12 LYS 5 HG3 0.03 0.06 0.10 -0.04 1.46 1.61 2ka5A12 LYS 5 HD2 0.02 0.00 -0.05 -0.04 1.69 1.63 2ka5A12 LYS 5 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 2ka5A12 LYS 5 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2ka5A12 LYS 5 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2ka5A12 ILE 6 H 0.04 0.19 0.08 -0.55 8.25 8.00 2ka5A12 ILE 6 HA -0.12 0.05 0.65 -0.75 4.18 4.00 2ka5A12 ILE 6 HB 0.01 0.05 0.10 -0.04 1.89 2.01 2ka5A12 ILE 6 HG12 -0.09 0.03 0.06 -0.04 1.49 1.44 2ka5A12 ILE 6 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 2ka5A12 ILE 6 HG23 0.14 0.01 0.01 -0.04 0.93 1.06 2ka5A12 ILE 6 HD13 -0.07 -0.01 0.01 -0.04 0.88 0.76 2ka5A12 HIS 7 H -0.34 0.13 0.17 -0.55 8.41 7.83 2ka5A12 HIS 7 HA 0.03 0.11 0.21 -0.75 4.63 4.23 2ka5A12 HIS 7 HB2 0.06 -0.05 0.01 -0.04 3.26 3.25 2ka5A12 HIS 7 HB3 0.03 0.04 0.02 -0.04 3.20 3.25 2ka5A12 HIS 7 HD2 0.02 0.09 0.02 -0.04 6.97 7.05 2ka5A12 HIS 7 HE1 0.02 0.00 0.03 -0.04 7.75 7.76 2ka5A12 HIS 8 H 0.13 -0.05 -0.29 -0.55 8.41 7.65 2ka5A12 HIS 8 HA 0.13 -0.05 0.30 -0.75 4.63 4.25 2ka5A12 HIS 8 HB2 0.07 0.01 -0.17 -0.04 3.26 3.14 2ka5A12 HIS 8 HB3 0.10 0.10 0.05 -0.04 3.20 3.40 2ka5A12 HIS 8 HD2 0.14 0.03 -0.18 -0.04 6.97 6.91 2ka5A12 HIS 8 HE1 0.05 -0.04 -0.04 -0.04 7.75 7.68 2ka5A12 HIS 9 H 0.24 0.16 0.07 -0.55 8.41 8.34 2ka5A12 HIS 9 HA 0.18 0.18 0.55 -0.75 4.63 4.79 2ka5A12 HIS 9 HB2 0.14 0.07 -0.25 -0.04 3.26 3.18 2ka5A12 HIS 9 HB3 0.14 -0.04 -0.11 -0.04 3.20 3.15 2ka5A12 HIS 9 HD2 0.11 0.23 0.24 -0.04 6.97 7.51 2ka5A12 HIS 9 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2ka5A12 HIS 10 H -0.03 0.19 0.08 -0.55 8.41 8.10 2ka5A12 HIS 10 HA -0.05 0.03 0.33 -0.75 4.63 4.19 2ka5A12 HIS 10 HB2 0.05 -0.02 -0.14 -0.04 3.26 3.11 2ka5A12 HIS 10 HB3 0.01 0.10 -0.14 -0.04 3.20 3.13 2ka5A12 HIS 10 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.89 2ka5A12 HIS 10 HE1 -0.05 -0.01 0.00 -0.04 7.75 7.65 2ka5A12 HIS 11 H 0.17 0.49 -0.13 -0.55 8.41 8.40 2ka5A12 HIS 11 HA 0.13 0.13 0.81 -0.75 4.63 4.94 2ka5A12 HIS 11 HB2 -0.04 0.00 0.01 -0.04 3.26 3.19 2ka5A12 HIS 11 HB3 -0.06 -0.03 -0.04 -0.04 3.20 3.03 2ka5A12 HIS 11 HD2 -0.09 0.01 0.03 -0.04 6.97 6.88 2ka5A12 HIS 11 HE1 -0.08 -0.01 -0.00 -0.04 7.75 7.61 2ka5A12 HIS 12 H -0.11 0.21 -0.05 -0.55 8.41 7.91 2ka5A12 HIS 12 HA 0.14 0.14 0.71 -0.75 4.63 4.87 2ka5A12 HIS 12 HB2 0.11 0.01 -0.00 -0.04 3.26 3.34 2ka5A12 HIS 12 HB3 0.07 0.06 -0.23 -0.04 3.20 3.06 2ka5A12 HIS 12 HD2 0.06 0.23 0.02 -0.04 6.97 7.23 2ka5A12 HIS 12 HE1 0.04 -0.01 0.03 -0.04 7.75 7.77 2ka5A12 MET 13 H 0.23 0.31 -0.01 -0.55 8.47 8.45 2ka5A12 MET 13 HA 0.03 0.11 0.74 -0.75 4.52 4.65 2ka5A12 MET 13 HB2 -0.04 -0.00 -0.41 -0.04 2.15 1.66 2ka5A12 MET 13 HB3 0.03 0.01 -0.07 -0.04 2.03 1.96 2ka5A12 MET 13 HG2 -0.05 -0.01 -0.16 -0.04 2.63 2.37 2ka5A12 MET 13 HG3 -0.07 0.03 0.00 -0.04 2.56 2.48 2ka5A12 MET 13 HE3 -0.11 0.00 -0.05 -0.04 2.10 1.90 2ka5A12 PHE 14 H -0.14 0.18 0.00 -0.55 8.34 7.83 2ka5A12 PHE 14 HA 0.10 0.15 0.45 -0.75 4.62 4.56 2ka5A12 PHE 14 HB2 -0.90 0.02 0.09 -0.04 3.15 2.32 2ka5A12 PHE 14 HB3 -0.11 0.11 0.04 -0.04 3.06 3.06 2ka5A12 PHE 14 HD2 -0.16 -0.01 -0.12 -0.04 7.28 6.94 2ka5A12 PHE 14 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 2ka5A12 PHE 14 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 2ka5A12 PRO 15 HA -0.04 0.20 0.66 -0.51 4.44 4.75 2ka5A12 PRO 15 HB2 0.11 -0.09 0.11 -0.04 2.28 2.37 2ka5A12 PRO 15 HB3 -0.01 -0.02 0.16 -0.04 2.02 2.12 2ka5A12 PRO 15 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 2ka5A12 PRO 15 HG3 -0.10 0.00 -0.01 -0.04 2.03 1.87 2ka5A12 PRO 15 HD2 0.20 0.18 -0.07 -0.04 3.68 3.95 2ka5A12 PRO 15 HD3 -0.01 0.05 -0.09 -0.04 3.65 3.56 2ka5A12 TYR 16 H -0.08 0.69 -0.26 -0.55 8.29 8.09 2ka5A12 TYR 16 HA 0.13 -0.01 0.61 -0.75 4.56 4.54 2ka5A12 TYR 16 HB2 0.07 0.08 0.11 -0.04 3.06 3.28 2ka5A12 TYR 16 HB3 0.42 0.00 -0.23 -0.04 2.98 3.13 2ka5A12 TYR 16 HD2 0.33 -0.02 -0.30 -0.04 7.15 7.12 2ka5A12 TYR 16 HE2 0.33 0.05 -0.08 -0.04 6.85 7.11 2ka5A12 LYS 17 H 0.23 0.68 0.38 -0.55 8.42 9.16 2ka5A12 LYS 17 HA 0.13 0.12 0.29 -0.75 4.32 4.10 2ka5A12 LYS 17 HB2 0.08 0.03 0.15 -0.04 1.87 2.09 2ka5A12 LYS 17 HB3 0.08 0.08 0.01 -0.04 1.79 1.92 2ka5A12 LYS 17 HG2 0.08 -0.04 -0.16 -0.04 1.46 1.30 2ka5A12 LYS 17 HG3 0.07 -0.05 -0.40 -0.04 1.46 1.03 2ka5A12 LYS 17 HD2 0.06 0.09 -0.23 -0.04 1.69 1.57 2ka5A12 LYS 17 HD3 0.06 0.04 -0.08 -0.04 1.68 1.66 2ka5A12 LYS 17 HE2 0.07 -0.02 -0.13 -0.04 2.99 2.86 2ka5A12 LYS 17 HE3 0.08 -0.06 -0.16 -0.04 2.99 2.80 2ka5A12 ILE 18 H 0.09 0.30 0.17 -0.55 8.25 8.26 2ka5A12 ILE 18 HA -0.03 0.14 0.79 -0.75 4.18 4.33 2ka5A12 ILE 18 HB 0.09 -0.00 0.04 -0.04 1.89 1.97 2ka5A12 ILE 18 HG12 -0.28 0.08 -0.11 -0.04 1.49 1.14 2ka5A12 ILE 18 HG13 -0.27 0.01 -0.08 -0.04 1.21 0.83 2ka5A12 ILE 18 HG23 0.15 0.09 -0.28 -0.04 0.93 0.85 2ka5A12 ILE 18 HD13 0.26 -0.04 -0.24 -0.04 0.88 0.82 2ka5A12 VAL 19 H 0.03 0.54 0.07 -0.55 8.24 8.33 2ka5A12 VAL 19 HA 0.05 0.19 0.74 -0.75 4.13 4.36 2ka5A12 VAL 19 HB 0.05 -0.08 0.16 -0.04 2.12 2.22 2ka5A12 VAL 19 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.88 2ka5A12 VAL 19 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 2ka5A12 ASP 20 H 0.04 0.07 0.09 -0.55 8.40 8.05 2ka5A12 ASP 20 HA 0.03 0.10 0.36 -0.75 4.63 4.37 2ka5A12 ASP 20 HB2 0.03 -0.12 0.18 -0.04 2.71 2.76 2ka5A12 ASP 20 HB3 0.01 0.13 0.02 -0.04 2.70 2.82 2ka5A12 ASP 21 H 0.02 -0.04 0.05 -0.55 8.40 7.89 2ka5A12 ASP 21 HA 0.10 0.23 0.38 -0.75 4.63 4.59 2ka5A12 ASP 21 HB2 -0.12 0.09 0.14 -0.04 2.71 2.78 2ka5A12 ASP 21 HB3 -0.03 -0.02 -0.16 -0.04 2.70 2.44 2ka5A12 VAL 22 H 0.03 -0.08 -0.04 -0.55 8.24 7.61 2ka5A12 VAL 22 HA -0.10 0.35 0.88 -0.75 4.13 4.51 2ka5A12 VAL 22 HB -0.06 -0.15 -0.01 -0.04 2.12 1.86 2ka5A12 VAL 22 HG13 -0.92 0.04 -0.32 -0.04 0.97 -0.27 2ka5A12 VAL 22 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.76 2ka5A12 VAL 23 H -0.26 0.65 0.36 -0.55 8.24 8.44 2ka5A12 VAL 23 HA -0.29 0.18 0.92 -0.75 4.13 4.19 2ka5A12 VAL 23 HB -0.66 -0.07 0.18 -0.04 2.12 1.53 2ka5A12 VAL 23 HG13 -1.46 -0.00 -0.09 -0.04 0.97 -0.63 2ka5A12 VAL 23 HG23 -0.95 0.04 0.01 -0.04 0.95 -0.00 2ka5A12 ILE 24 H -0.09 0.79 0.22 -0.55 8.25 8.62 2ka5A12 ILE 24 HA 0.10 0.10 0.80 -0.75 4.18 4.43 2ka5A12 ILE 24 HB 0.09 -0.02 -0.03 -0.04 1.89 1.89 2ka5A12 ILE 24 HG12 0.16 -0.06 -0.17 -0.04 1.49 1.38 2ka5A12 ILE 24 HG13 0.34 0.01 -0.19 -0.04 1.21 1.34 2ka5A12 ILE 24 HG23 0.13 -0.02 -0.27 -0.04 0.93 0.73 2ka5A12 ILE 24 HD13 0.09 -0.00 -0.48 -0.04 0.88 0.44 2ka5A12 LEU 25 H 0.08 0.66 0.29 -0.55 8.37 8.85 2ka5A12 LEU 25 HA 0.25 0.15 1.02 -0.75 4.35 5.02 2ka5A12 LEU 25 HB2 0.19 -0.04 0.18 -0.04 1.64 1.93 2ka5A12 LEU 25 HB3 0.31 0.02 0.08 -0.04 1.64 2.02 2ka5A12 LEU 25 HG 0.12 -0.03 0.00 -0.04 1.64 1.70 2ka5A12 LEU 25 HD13 -0.17 0.00 -0.10 -0.04 0.93 0.62 2ka5A12 LEU 25 HD23 -0.20 -0.00 -0.01 -0.04 0.89 0.63 2ka5A12 MET 26 H 0.23 0.76 -0.06 -0.55 8.47 8.86 2ka5A12 MET 26 HA 0.12 0.13 0.65 -0.75 4.52 4.66 2ka5A12 MET 26 HB2 0.09 0.02 -0.23 -0.04 2.15 1.99 2ka5A12 MET 26 HB3 0.05 0.00 -0.02 -0.04 2.03 2.02 2ka5A12 MET 26 HG2 0.07 -0.04 -0.09 -0.04 2.63 2.52 2ka5A12 MET 26 HG3 0.10 0.06 -0.48 -0.04 2.56 2.20 2ka5A12 MET 26 HE3 0.05 -0.02 -0.11 -0.04 2.10 1.98 2ka5A12 PRO 27 HA 0.14 0.06 0.40 -0.51 4.44 4.53 2ka5A12 PRO 27 HB2 0.12 -0.09 0.04 -0.04 2.28 2.30 2ka5A12 PRO 27 HB3 0.27 0.04 0.04 -0.04 2.02 2.32 2ka5A12 PRO 27 HG2 0.10 0.03 0.04 -0.04 2.03 2.16 2ka5A12 PRO 27 HG3 0.17 0.03 -0.02 -0.04 2.03 2.17 2ka5A12 PRO 27 HD2 0.14 0.29 0.07 -0.04 3.68 4.14 2ka5A12 PRO 27 HD3 0.22 0.08 -0.15 -0.04 3.65 3.76 2ka5A12 ASN 28 H 0.03 0.19 0.26 -0.55 8.53 8.47 2ka5A12 ASN 28 HA 0.01 0.17 0.22 -0.75 4.76 4.41 2ka5A12 ASN 28 HB2 -0.03 0.04 0.09 -0.04 2.88 2.94 2ka5A12 ASN 28 HB3 -0.03 0.08 0.10 -0.04 2.79 2.90 2ka5A12 ASN 28 HD21 -0.03 0.01 0.16 -0.04 7.03 7.13 2ka5A12 ASN 28 HD22 -0.06 -0.01 0.05 -0.04 7.74 7.68 2ka5A12 LYS 29 H 0.02 0.60 0.44 -0.55 8.42 8.92 2ka5A12 LYS 29 HA 0.02 -0.01 0.39 -0.75 4.32 3.96 2ka5A12 LYS 29 HB2 0.01 -0.04 0.21 -0.04 1.87 2.01 2ka5A12 LYS 29 HB3 0.01 0.07 0.14 -0.04 1.79 1.96 2ka5A12 LYS 29 HG2 -0.00 0.10 0.08 -0.04 1.46 1.59 2ka5A12 LYS 29 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 2ka5A12 LYS 29 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 2ka5A12 LYS 29 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 2ka5A12 LYS 29 HE2 -0.01 -0.16 -0.43 -0.04 2.99 2.35 2ka5A12 LYS 29 HE3 -0.01 0.21 -0.16 -0.04 2.99 2.98 2ka5A12 GLU 30 H 0.03 0.04 -0.55 -0.55 8.60 7.57 2ka5A12 GLU 30 HA 0.00 0.25 0.57 -0.75 4.29 4.36 2ka5A12 GLU 30 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.02 2ka5A12 GLU 30 HB3 -0.01 0.27 -0.14 -0.04 1.99 2.07 2ka5A12 GLU 30 HG2 0.05 -0.10 -0.25 -0.04 2.34 2.00 2ka5A12 GLU 30 HG3 0.03 -0.08 -0.37 -0.04 2.34 1.88 2ka5A12 LEU 31 H 0.05 0.12 -0.13 -0.55 8.37 7.87 2ka5A12 LEU 31 HA 0.16 -0.01 0.32 -0.75 4.35 4.06 2ka5A12 LEU 31 HB2 0.03 0.10 0.16 -0.04 1.64 1.89 2ka5A12 LEU 31 HB3 0.05 -0.09 0.15 -0.04 1.64 1.72 2ka5A12 LEU 31 HG -0.10 -0.05 -0.01 -0.04 1.64 1.44 2ka5A12 LEU 31 HD13 0.08 0.00 -0.11 -0.04 0.93 0.86 2ka5A12 LEU 31 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.83 2ka5A12 ASN 32 H 0.03 0.50 0.35 -0.55 8.53 8.87 2ka5A12 ASN 32 HA 0.06 0.19 0.74 -0.75 4.76 5.00 2ka5A12 ASN 32 HB2 -0.04 0.06 0.13 -0.04 2.88 2.99 2ka5A12 ASN 32 HB3 -0.03 0.02 0.19 -0.04 2.79 2.93 2ka5A12 ASN 32 HD21 -0.00 0.19 -0.12 -0.04 7.03 7.06 2ka5A12 ASN 32 HD22 0.01 0.14 -0.11 -0.04 7.74 7.74 2ka5A12 ILE 33 H -0.45 0.14 -0.24 -0.55 8.25 7.15 2ka5A12 ILE 33 HA -1.90 -0.05 0.32 -0.75 4.18 1.80 2ka5A12 ILE 33 HB -0.69 0.01 -0.19 -0.04 1.89 0.98 2ka5A12 ILE 33 HG12 -1.35 -0.09 0.05 -0.04 1.49 0.06 2ka5A12 ILE 33 HG13 -0.35 0.10 0.01 -0.04 1.21 0.93 2ka5A12 ILE 33 HG23 -0.22 0.10 0.02 -0.04 0.93 0.79 2ka5A12 ILE 33 HD13 -0.34 -0.01 0.07 -0.04 0.88 0.57 2ka5A12 GLU 34 H -0.22 0.56 -0.61 -0.55 8.60 7.79 2ka5A12 GLU 34 HA -0.11 0.11 0.26 -0.75 4.29 3.80 2ka5A12 GLU 34 HB2 -0.11 -0.03 -0.07 -0.04 2.09 1.84 2ka5A12 GLU 34 HB3 -0.10 0.06 0.05 -0.04 1.99 1.95 2ka5A12 GLU 34 HG2 -0.10 0.09 0.12 -0.04 2.34 2.41 2ka5A12 GLU 34 HG3 -0.10 -0.16 -0.07 -0.04 2.34 1.97 2ka5A12 ASN 35 H -0.21 -0.02 -0.60 -0.55 8.53 7.15 2ka5A12 ASN 35 HA -0.17 0.20 0.60 -0.75 4.76 4.64 2ka5A12 ASN 35 HB2 0.04 0.04 0.00 -0.04 2.88 2.92 2ka5A12 ASN 35 HB3 -0.09 0.07 -0.14 -0.04 2.79 2.59 2ka5A12 ASN 35 HD21 -0.10 0.03 -0.31 -0.04 7.03 6.62 2ka5A12 ASN 35 HD22 -0.23 -0.06 -0.20 -0.04 7.74 7.20 2ka5A12 ALA 36 H -0.35 0.60 0.04 -0.55 8.40 8.13 2ka5A12 ALA 36 HA -0.17 0.06 0.18 -0.75 4.34 3.66 2ka5A12 ALA 36 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2ka5A12 HIS 37 H -0.64 0.18 -0.01 -0.55 8.41 7.39 2ka5A12 HIS 37 HA 0.03 0.12 0.42 -0.75 4.63 4.44 2ka5A12 HIS 37 HB2 -0.01 0.08 0.01 -0.04 3.26 3.30 2ka5A12 HIS 37 HB3 -0.02 0.03 0.08 -0.04 3.20 3.26 2ka5A12 HIS 37 HD2 -0.02 0.04 -0.09 -0.04 6.97 6.87 2ka5A12 HIS 37 HE1 -0.09 0.01 -0.07 -0.04 7.75 7.55 2ka5A12 LEU 38 H -0.25 0.07 -0.36 -0.55 8.37 7.29 2ka5A12 LEU 38 HA 0.12 0.12 0.44 -0.75 4.35 4.27 2ka5A12 LEU 38 HB2 0.09 0.03 0.06 -0.04 1.64 1.78 2ka5A12 LEU 38 HB3 0.12 0.02 0.03 -0.04 1.64 1.76 2ka5A12 LEU 38 HG 0.03 0.15 -0.07 -0.04 1.64 1.70 2ka5A12 LEU 38 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 2ka5A12 LEU 38 HD23 -0.09 0.02 0.04 -0.04 0.89 0.82 2ka5A12 PHE 39 H 0.22 0.30 -0.40 -0.55 8.34 7.91 2ka5A12 PHE 39 HA 0.42 -0.02 0.19 -0.75 4.62 4.47 2ka5A12 PHE 39 HB2 0.12 0.11 0.22 -0.04 3.15 3.55 2ka5A12 PHE 39 HB3 0.18 0.03 -0.01 -0.04 3.06 3.22 2ka5A12 PHE 39 HD2 0.11 0.08 -0.10 -0.04 7.28 7.32 2ka5A12 PHE 39 HE2 0.08 -0.01 -0.09 -0.04 7.38 7.31 2ka5A12 PHE 39 HZ 0.21 -0.02 -0.07 -0.04 7.32 7.40 2ka5A12 LYS 40 H 0.22 0.29 -0.25 -0.55 8.42 8.13 2ka5A12 LYS 40 HA 0.13 0.05 0.47 -0.75 4.32 4.22 2ka5A12 LYS 40 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 2ka5A12 LYS 40 HB3 -0.12 0.04 0.09 -0.04 1.79 1.77 2ka5A12 LYS 40 HG2 -1.05 -0.01 -0.11 -0.04 1.46 0.24 2ka5A12 LYS 40 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.40 2ka5A12 LYS 40 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 2ka5A12 LYS 40 HD3 -0.25 -0.00 -0.01 -0.04 1.68 1.37 2ka5A12 LYS 40 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.87 2ka5A12 LYS 40 HE3 -0.42 -0.01 -0.02 -0.04 2.99 2.49 2ka5A12 LYS 41 H 0.01 0.18 -0.15 -0.55 8.42 7.90 2ka5A12 LYS 41 HA -0.09 0.03 0.39 -0.75 4.32 3.89 2ka5A12 LYS 41 HB2 0.04 -0.00 0.18 -0.04 1.87 2.04 2ka5A12 LYS 41 HB3 0.09 0.01 0.02 -0.04 1.79 1.87 2ka5A12 LYS 41 HG2 -0.04 0.01 0.06 -0.04 1.46 1.45 2ka5A12 LYS 41 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 2ka5A12 LYS 41 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 2ka5A12 LYS 41 HD3 0.04 -0.03 0.04 -0.04 1.68 1.69 2ka5A12 LYS 41 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 2ka5A12 LYS 41 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2ka5A12 TRP 42 H 0.28 0.58 -0.23 -0.55 7.97 8.04 2ka5A12 TRP 42 HA -0.08 0.03 0.53 -0.75 4.62 4.34 2ka5A12 TRP 42 HB2 -0.01 -0.03 0.00 -0.04 3.23 3.15 2ka5A12 TRP 42 HB3 -0.07 0.06 0.07 -0.04 3.23 3.25 2ka5A12 TRP 42 HD1 -0.21 0.01 -0.06 -0.04 7.22 6.92 2ka5A12 TRP 42 HE1 -0.38 0.03 -0.12 -0.04 10.20 9.69 2ka5A12 TRP 42 HE3 -0.71 0.07 0.08 -0.04 7.59 7.00 2ka5A12 TRP 42 HZ2 0.05 0.00 -0.16 -0.04 7.44 7.29 2ka5A12 TRP 42 HZ3 -2.39 -0.04 -0.04 -0.04 7.13 4.61 2ka5A12 TRP 42 HH2 -0.21 -0.01 -0.05 -0.04 7.19 6.88 2ka5A12 VAL 43 H -0.17 0.70 0.08 -0.55 8.24 8.30 2ka5A12 VAL 43 HA -0.98 -0.03 0.21 -0.75 4.13 2.57 2ka5A12 VAL 43 HB -0.10 0.11 0.13 -0.04 2.12 2.22 2ka5A12 VAL 43 HG13 -0.20 -0.01 -0.09 -0.04 0.97 0.63 2ka5A12 VAL 43 HG23 -0.99 0.01 0.01 -0.04 0.95 -0.06 2ka5A12 PHE 44 H 0.21 0.61 -0.35 -0.55 8.34 8.26 2ka5A12 PHE 44 HA -0.11 -0.02 0.52 -0.75 4.62 4.25 2ka5A12 PHE 44 HB2 -0.05 0.13 0.15 -0.04 3.15 3.34 2ka5A12 PHE 44 HB3 -0.05 -0.00 0.03 -0.04 3.06 3.00 2ka5A12 PHE 44 HD2 -0.04 -0.01 0.01 -0.04 7.28 7.19 2ka5A12 PHE 44 HE2 -0.01 0.01 0.00 -0.04 7.38 7.34 2ka5A12 PHE 44 HZ -0.00 0.02 0.00 -0.04 7.32 7.30 2ka5A12 ASP 45 H 0.04 0.57 0.04 -0.55 8.40 8.50 2ka5A12 ASP 45 HA -0.03 0.00 0.30 -0.75 4.63 4.14 2ka5A12 ASP 45 HB2 -0.02 0.16 0.26 -0.04 2.71 3.07 2ka5A12 ASP 45 HB3 -0.08 -0.01 -0.05 -0.04 2.70 2.52 2ka5A12 GLU 46 H -0.46 0.70 -0.05 -0.55 8.60 8.25 2ka5A12 GLU 46 HA -0.42 0.05 0.24 -0.75 4.29 3.40 2ka5A12 GLU 46 HB2 -1.04 0.11 -0.02 -0.04 2.09 1.11 2ka5A12 GLU 46 HB3 -3.02 -0.04 -0.16 -0.04 1.99 -1.27 2ka5A12 GLU 46 HG2 -0.23 -0.02 -0.02 -0.04 2.34 2.03 2ka5A12 GLU 46 HG3 -0.65 -0.07 -0.08 -0.04 2.34 1.50 2ka5A12 PHE 47 H -0.44 0.29 -0.40 -0.55 8.34 7.24 2ka5A12 PHE 47 HA -0.20 0.18 0.82 -0.75 4.62 4.66 2ka5A12 PHE 47 HB2 -0.39 0.10 0.12 -0.04 3.15 2.93 2ka5A12 PHE 47 HB3 -0.44 -0.05 -0.03 -0.04 3.06 2.51 2ka5A12 PHE 47 HD2 -0.75 0.08 -0.09 -0.04 7.28 6.48 2ka5A12 PHE 47 HE2 -1.20 -0.02 -0.13 -0.04 7.38 5.98 2ka5A12 PHE 47 HZ -1.56 -0.04 -0.14 -0.04 7.32 5.53 2ka5A12 LEU 48 H -0.08 0.52 0.28 -0.55 8.37 8.54 2ka5A12 LEU 48 HA -0.05 0.17 0.31 -0.75 4.35 4.03 2ka5A12 LEU 48 HB2 -0.32 -0.02 0.28 -0.04 1.64 1.54 2ka5A12 LEU 48 HB3 -0.31 0.05 0.04 -0.04 1.64 1.38 2ka5A12 LEU 48 HG -0.20 0.12 -0.08 -0.04 1.64 1.44 2ka5A12 LEU 48 HD13 -0.68 -0.02 -0.08 -0.04 0.93 0.11 2ka5A12 LEU 48 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 2ka5A12 ASN 49 H -0.09 0.77 0.11 -0.55 8.53 8.77 2ka5A12 ASN 49 HA -0.04 0.04 0.45 -0.75 4.76 4.46 2ka5A12 ASN 49 HB2 -0.04 0.15 0.04 -0.04 2.88 3.00 2ka5A12 ASN 49 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.72 2ka5A12 ASN 49 HD21 0.04 -0.02 -0.15 -0.04 7.03 6.86 2ka5A12 ASN 49 HD22 0.10 -0.03 -0.07 -0.04 7.74 7.69 2ka5A12 LYS 50 H 0.00 0.07 -0.73 -0.55 8.42 7.22 2ka5A12 LYS 50 HA 0.02 0.04 0.62 -0.75 4.32 4.25 2ka5A12 LYS 50 HB2 0.05 -0.01 -0.30 -0.04 1.87 1.57 2ka5A12 LYS 50 HB3 0.35 -0.06 0.02 -0.04 1.79 2.05 2ka5A12 LYS 50 HG2 0.05 -0.05 0.10 -0.04 1.46 1.51 2ka5A12 LYS 50 HG3 -0.01 0.02 0.00 -0.04 1.46 1.44 2ka5A12 LYS 50 HD2 0.21 0.11 0.11 -0.04 1.69 2.08 2ka5A12 LYS 50 HD3 0.23 -0.07 0.06 -0.04 1.68 1.86 2ka5A12 LYS 50 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 2ka5A12 LYS 50 HE3 0.09 -0.07 0.03 -0.04 2.99 3.00 2ka5A12 GLY 51 H 0.02 0.38 -0.42 -0.55 8.43 7.86 2ka5A12 GLY 51 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 2ka5A12 GLY 51 HA3 -0.09 0.03 0.57 -0.51 4.01 4.01 2ka5A12 TYR 52 H 0.20 0.50 -0.01 -0.55 8.29 8.43 2ka5A12 TYR 52 HA -0.06 0.09 0.55 -0.75 4.56 4.40 2ka5A12 TYR 52 HB2 -0.04 -0.08 -0.19 -0.04 3.06 2.71 2ka5A12 TYR 52 HB3 -0.11 -0.13 0.06 -0.04 2.98 2.76 2ka5A12 TYR 52 HD2 -0.05 0.16 0.01 -0.04 7.15 7.24 2ka5A12 TYR 52 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.65 2ka5A12 ASN 53 H 0.03 0.08 0.21 -0.55 8.53 8.31 2ka5A12 ASN 53 HA -0.02 0.11 0.56 -0.75 4.76 4.65 2ka5A12 ASN 53 HB2 -0.03 0.06 -0.17 -0.04 2.88 2.70 2ka5A12 ASN 53 HB3 0.00 -0.03 -0.03 -0.04 2.79 2.70 2ka5A12 ASN 53 HD21 -0.04 0.32 0.02 -0.04 7.03 7.29 2ka5A12 ASN 53 HD22 -0.03 0.22 -0.07 -0.04 7.74 7.81 2ka5A12 LYS 54 H -0.01 0.14 0.16 -0.55 8.42 8.15 2ka5A12 LYS 54 HA -0.04 0.42 0.97 -0.75 4.32 4.91 2ka5A12 LYS 54 HB2 -0.09 -0.02 0.07 -0.04 1.87 1.78 2ka5A12 LYS 54 HB3 -0.29 -0.06 -0.00 -0.04 1.79 1.39 2ka5A12 LYS 54 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.32 2ka5A12 LYS 54 HG3 0.04 0.19 0.00 -0.04 1.46 1.66 2ka5A12 LYS 54 HD2 -0.04 -0.09 -0.11 -0.04 1.69 1.42 2ka5A12 LYS 54 HD3 -0.01 0.08 -0.10 -0.04 1.68 1.61 2ka5A12 LYS 54 HE2 -0.00 0.13 -0.17 -0.04 2.99 2.91 2ka5A12 LYS 54 HE3 -0.03 -0.21 -0.24 -0.04 2.99 2.48 2ka5A12 ILE 55 H -0.09 0.54 0.36 -0.55 8.25 8.50 2ka5A12 ILE 55 HA -0.32 0.19 0.90 -0.75 4.18 4.19 2ka5A12 ILE 55 HB -0.25 0.02 0.03 -0.04 1.89 1.64 2ka5A12 ILE 55 HG12 -0.37 -0.01 -0.09 -0.04 1.49 0.99 2ka5A12 ILE 55 HG13 -0.47 -0.00 -0.00 -0.04 1.21 0.70 2ka5A12 ILE 55 HG23 -0.35 -0.03 -0.11 -0.04 0.93 0.41 2ka5A12 ILE 55 HD13 -0.17 0.03 -0.38 -0.04 0.88 0.31 2ka5A12 PHE 56 H -0.04 0.47 0.34 -0.55 8.34 8.55 2ka5A12 PHE 56 HA 0.36 0.29 0.66 -0.75 4.62 5.18 2ka5A12 PHE 56 HB2 0.07 -0.06 -0.02 -0.04 3.15 3.10 2ka5A12 PHE 56 HB3 0.11 -0.05 -0.09 -0.04 3.06 3.00 2ka5A12 PHE 56 HD2 0.09 -0.02 -0.01 -0.04 7.28 7.30 2ka5A12 PHE 56 HE2 0.01 -0.02 -0.16 -0.04 7.38 7.17 2ka5A12 PHE 56 HZ -0.07 0.13 -0.52 -0.04 7.32 6.82 2ka5A12 LEU 57 H 0.41 0.47 0.29 -0.55 8.37 8.99 2ka5A12 LEU 57 HA 0.25 0.19 0.85 -0.75 4.35 4.88 2ka5A12 LEU 57 HB2 0.40 0.04 -0.04 -0.04 1.64 1.99 2ka5A12 LEU 57 HB3 0.41 0.02 0.09 -0.04 1.64 2.12 2ka5A12 LEU 57 HG 0.17 -0.06 -0.26 -0.04 1.64 1.46 2ka5A12 LEU 57 HD13 0.20 0.02 -0.13 -0.04 0.93 0.98 2ka5A12 LEU 57 HD23 0.25 -0.00 -0.09 -0.04 0.89 1.00 2ka5A12 VAL 58 H 0.16 0.67 0.18 -0.55 8.24 8.69 2ka5A12 VAL 58 HA 0.08 0.07 0.77 -0.75 4.13 4.29 2ka5A12 VAL 58 HB 0.10 0.16 0.21 -0.04 2.12 2.54 2ka5A12 VAL 58 HG13 0.05 -0.04 -0.08 -0.04 0.97 0.86 2ka5A12 VAL 58 HG23 0.09 -0.01 -0.11 -0.04 0.95 0.88 2ka5A12 LEU 59 H 0.05 0.68 0.31 -0.55 8.37 8.87 2ka5A12 LEU 59 HA 0.05 0.06 0.65 -0.75 4.35 4.36 2ka5A12 LEU 59 HB2 0.02 0.20 -0.09 -0.04 1.64 1.73 2ka5A12 LEU 59 HB3 0.02 0.15 0.14 -0.04 1.64 1.91 2ka5A12 LEU 59 HG 0.02 -0.07 0.01 -0.04 1.64 1.55 2ka5A12 LEU 59 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 2ka5A12 LEU 59 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 2ka5A12 SER 60 H 0.04 0.07 -0.15 -0.55 8.46 7.87 2ka5A12 SER 60 HA 0.02 0.13 0.42 -0.75 4.49 4.30 2ka5A12 SER 60 HB2 0.03 -0.01 -0.09 -0.04 3.95 3.84 2ka5A12 SER 60 HB3 0.02 0.03 0.05 -0.04 3.93 3.98 2ka5A12 ASP 61 H 0.04 0.19 -0.61 -0.55 8.40 7.48 2ka5A12 ASP 61 HA 0.02 0.13 0.61 -0.75 4.63 4.64 2ka5A12 ASP 61 HB2 0.05 -0.04 -0.09 -0.04 2.71 2.59 2ka5A12 ASP 61 HB3 0.05 0.05 -0.37 -0.04 2.70 2.39 2ka5A12 VAL 62 H 0.03 0.41 -0.34 -0.55 8.24 7.80 2ka5A12 VAL 62 HA 0.02 0.03 0.92 -0.75 4.13 4.35 2ka5A12 VAL 62 HB 0.05 0.17 -0.09 -0.04 2.12 2.21 2ka5A12 VAL 62 HG13 0.06 0.00 0.04 -0.04 0.97 1.03 2ka5A12 VAL 62 HG23 0.01 -0.06 -0.09 -0.04 0.95 0.77 2ka5A12 GLU 63 H 0.01 0.13 0.12 -0.55 8.60 8.32 2ka5A12 GLU 63 HA 0.01 0.11 0.40 -0.75 4.29 4.06 2ka5A12 GLU 63 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 2ka5A12 GLU 63 HB3 0.00 -0.05 0.14 -0.04 1.99 2.04 2ka5A12 GLU 63 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.28 2ka5A12 GLU 63 HG3 -0.00 -0.02 -0.14 -0.04 2.34 2.14 2ka5A12 SER 64 H -0.00 0.14 -0.04 -0.55 8.46 8.02 2ka5A12 SER 64 HA -0.01 0.16 0.38 -0.75 4.49 4.26 2ka5A12 SER 64 HB2 -0.01 -0.06 -0.18 -0.04 3.95 3.66 2ka5A12 SER 64 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 2ka5A12 ILE 65 H -0.04 0.28 0.17 -0.55 8.25 8.11 2ka5A12 ILE 65 HA -0.11 0.13 0.79 -0.75 4.18 4.24 2ka5A12 ILE 65 HB -0.08 0.07 -0.20 -0.04 1.89 1.64 2ka5A12 ILE 65 HG12 -0.30 0.11 -0.07 -0.04 1.49 1.19 2ka5A12 ILE 65 HG13 -0.37 -0.12 0.11 -0.04 1.21 0.80 2ka5A12 ILE 65 HG23 -0.07 0.02 -0.09 -0.04 0.93 0.75 2ka5A12 ILE 65 HD13 -0.17 0.02 -0.21 -0.04 0.88 0.47 2ka5A12 ASP 66 H -0.31 0.09 0.18 -0.55 8.40 7.81 2ka5A12 ASP 66 HA -0.05 0.22 0.66 -0.75 4.63 4.71 2ka5A12 ASP 66 HB2 0.04 0.15 0.10 -0.04 2.71 2.96 2ka5A12 ASP 66 HB3 -0.22 -0.14 0.12 -0.04 2.70 2.42 2ka5A12 SER 67 H -0.01 0.24 0.15 -0.55 8.46 8.29 2ka5A12 SER 67 HA -0.05 0.10 0.30 -0.75 4.49 4.07 2ka5A12 SER 67 HB2 0.02 -0.01 0.11 -0.04 3.95 4.04 2ka5A12 SER 67 HB3 0.01 0.09 0.06 -0.04 3.93 4.05 2ka5A12 PHE 68 H 0.11 0.02 -0.37 -0.55 8.34 7.55 2ka5A12 PHE 68 HA -0.02 0.15 0.44 -0.75 4.62 4.44 2ka5A12 PHE 68 HB2 -0.03 0.08 0.07 -0.04 3.15 3.24 2ka5A12 PHE 68 HB3 -0.02 0.03 0.08 -0.04 3.06 3.11 2ka5A12 PHE 68 HD2 -0.06 0.08 -0.11 -0.04 7.28 7.14 2ka5A12 PHE 68 HE2 -0.14 0.17 -0.08 -0.04 7.38 7.28 2ka5A12 PHE 68 HZ -0.12 -0.08 -0.14 -0.04 7.32 6.94 2ka5A12 SER 69 H -1.24 0.16 -0.06 -0.55 8.46 6.77 2ka5A12 SER 69 HA -0.15 0.10 0.34 -0.75 4.49 4.03 2ka5A12 SER 69 HB2 -0.52 -0.03 0.01 -0.04 3.95 3.36 2ka5A12 SER 69 HB3 -0.98 0.01 0.10 -0.04 3.93 3.02 2ka5A12 LEU 70 H -0.26 0.41 -0.17 -0.55 8.37 7.81 2ka5A12 LEU 70 HA -0.07 0.02 0.29 -0.75 4.35 3.84 2ka5A12 LEU 70 HB2 -0.07 0.06 0.00 -0.04 1.64 1.60 2ka5A12 LEU 70 HB3 -0.03 0.10 -0.10 -0.04 1.64 1.57 2ka5A12 LEU 70 HG -0.11 -0.06 -0.21 -0.04 1.64 1.22 2ka5A12 LEU 70 HD13 -0.05 -0.01 -0.23 -0.04 0.93 0.61 2ka5A12 LEU 70 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 2ka5A12 GLY 71 H -0.04 0.32 -0.44 -0.55 8.43 7.73 2ka5A12 GLY 71 HA2 0.02 0.13 0.54 -0.51 4.01 4.18 2ka5A12 GLY 71 HA3 0.02 0.11 0.27 -0.51 4.01 3.91 2ka5A12 VAL 72 H -0.01 0.17 -0.14 -0.55 8.24 7.71 2ka5A12 VAL 72 HA 0.07 0.11 0.54 -0.75 4.13 4.10 2ka5A12 VAL 72 HB 0.03 0.00 0.07 -0.04 2.12 2.18 2ka5A12 VAL 72 HG13 -0.16 0.01 -0.01 -0.04 0.97 0.76 2ka5A12 VAL 72 HG23 0.12 0.05 0.02 -0.04 0.95 1.09 2ka5A12 ILE 73 H 0.04 0.56 -0.11 -0.55 8.25 8.20 2ka5A12 ILE 73 HA 0.19 0.01 0.31 -0.75 4.18 3.93 2ka5A12 ILE 73 HB 0.09 0.21 0.10 -0.04 1.89 2.24 2ka5A12 ILE 73 HG12 0.14 -0.02 -0.07 -0.04 1.49 1.50 2ka5A12 ILE 73 HG13 0.29 -0.01 -0.04 -0.04 1.21 1.41 2ka5A12 ILE 73 HG23 0.27 -0.00 -0.15 -0.04 0.93 1.02 2ka5A12 ILE 73 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.79 2ka5A12 VAL 74 H 0.10 0.28 -0.30 -0.55 8.24 7.77 2ka5A12 VAL 74 HA 0.14 0.03 0.43 -0.75 4.13 3.98 2ka5A12 VAL 74 HB 0.06 0.17 0.17 -0.04 2.12 2.48 2ka5A12 VAL 74 HG13 0.05 -0.00 -0.06 -0.04 0.97 0.92 2ka5A12 VAL 74 HG23 0.05 0.07 0.13 -0.04 0.95 1.15 2ka5A12 ASN 75 H 0.09 0.46 -0.17 -0.55 8.53 8.36 2ka5A12 ASN 75 HA 0.08 0.01 0.26 -0.75 4.76 4.35 2ka5A12 ASN 75 HB2 0.08 0.08 0.20 -0.04 2.88 3.20 2ka5A12 ASN 75 HB3 0.09 -0.00 -0.05 -0.04 2.79 2.79 2ka5A12 ASN 75 HD21 0.05 0.05 0.03 -0.04 7.03 7.12 2ka5A12 ASN 75 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 2ka5A12 ILE 76 H 0.11 0.37 -0.59 -0.55 8.25 7.59 2ka5A12 ILE 76 HA 0.13 0.07 0.72 -0.75 4.18 4.34 2ka5A12 ILE 76 HB -0.05 0.16 0.10 -0.04 1.89 2.06 2ka5A12 ILE 76 HG12 0.14 -0.01 -0.02 -0.04 1.49 1.56 2ka5A12 ILE 76 HG13 0.16 0.08 -0.11 -0.04 1.21 1.30 2ka5A12 ILE 76 HG23 -0.31 -0.02 -0.14 -0.04 0.93 0.42 2ka5A12 ILE 76 HD13 0.18 -0.03 -0.15 -0.04 0.88 0.84 2ka5A12 LEU 77 H 0.15 0.46 0.04 -0.55 8.37 8.47 2ka5A12 LEU 77 HA 0.22 -0.02 0.33 -0.75 4.35 4.12 2ka5A12 LEU 77 HB2 0.44 -0.02 0.11 -0.04 1.64 2.12 2ka5A12 LEU 77 HB3 0.15 0.12 0.20 -0.04 1.64 2.06 2ka5A12 LEU 77 HG 0.07 -0.02 -0.07 -0.04 1.64 1.58 2ka5A12 LEU 77 HD13 0.01 0.01 -0.20 -0.04 0.93 0.70 2ka5A12 LEU 77 HD23 0.08 -0.01 0.03 -0.04 0.89 0.95 2ka5A12 LYS 78 H 0.08 0.54 -0.14 -0.55 8.42 8.35 2ka5A12 LYS 78 HA 0.03 0.04 0.26 -0.75 4.32 3.90 2ka5A12 LYS 78 HB2 0.07 0.06 0.01 -0.04 1.87 1.96 2ka5A12 LYS 78 HB3 0.04 0.00 0.00 -0.04 1.79 1.79 2ka5A12 LYS 78 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.42 2ka5A12 LYS 78 HG3 0.06 0.18 -0.11 -0.04 1.46 1.55 2ka5A12 LYS 78 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 2ka5A12 LYS 78 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.59 2ka5A12 LYS 78 HE2 0.05 -0.05 -0.11 -0.04 2.99 2.85 2ka5A12 LYS 78 HE3 0.05 0.03 -0.03 -0.04 2.99 2.99 2ka5A12 SER 79 H 0.07 0.23 -0.44 -0.55 8.46 7.78 2ka5A12 SER 79 HA 0.03 0.04 0.40 -0.75 4.49 4.20 2ka5A12 SER 79 HB2 -0.02 0.09 0.14 -0.04 3.95 4.12 2ka5A12 SER 79 HB3 -0.17 -0.03 0.02 -0.04 3.93 3.71 2ka5A12 ILE 80 H -0.03 0.53 -0.11 -0.55 8.25 8.09 2ka5A12 ILE 80 HA -0.08 0.01 0.22 -0.75 4.18 3.57 2ka5A12 ILE 80 HB 0.01 0.08 0.01 -0.04 1.89 1.95 2ka5A12 ILE 80 HG12 -0.11 -0.01 -0.12 -0.04 1.49 1.20 2ka5A12 ILE 80 HG13 -0.11 0.13 -0.03 -0.04 1.21 1.16 2ka5A12 ILE 80 HG23 0.00 0.04 -0.39 -0.04 0.93 0.54 2ka5A12 ILE 80 HD13 -0.15 -0.03 -0.21 -0.04 0.88 0.45 2ka5A12 SER 81 H -0.03 0.66 -0.17 -0.55 8.46 8.37 2ka5A12 SER 81 HA -0.10 0.09 0.39 -0.75 4.49 4.12 2ka5A12 SER 81 HB2 -0.04 0.11 0.07 -0.04 3.95 4.05 2ka5A12 SER 81 HB3 -0.02 0.11 0.04 -0.04 3.93 4.02 2ka5A12 SER 82 H -0.02 0.42 -0.38 -0.55 8.46 7.93 2ka5A12 SER 82 HA -0.01 0.01 0.45 -0.75 4.49 4.19 2ka5A12 SER 82 HB2 0.00 0.12 0.16 -0.04 3.95 4.18 2ka5A12 SER 82 HB3 -0.01 0.10 0.10 -0.04 3.93 4.08 2ka5A12 SER 83 H -0.03 0.35 -0.40 -0.55 8.46 7.83 2ka5A12 SER 83 HA -0.03 0.11 0.81 -0.75 4.49 4.62 2ka5A12 SER 83 HB2 -0.07 0.03 0.04 -0.04 3.95 3.91 2ka5A12 SER 83 HB3 -0.07 -0.01 0.03 -0.04 3.93 3.83 2ka5A12 GLY 84 H -0.01 0.29 0.13 -0.55 8.43 8.30 2ka5A12 GLY 84 HA2 0.03 -0.03 0.31 -0.51 4.01 3.82 2ka5A12 GLY 84 HA3 0.01 0.17 0.94 -0.51 4.01 4.62 2ka5A12 GLY 85 H 0.01 0.20 0.12 -0.55 8.43 8.21 2ka5A12 GLY 85 HA2 0.11 0.11 0.32 -0.51 4.01 4.03 2ka5A12 GLY 85 HA3 0.04 0.02 0.38 -0.51 4.01 3.94 2ka5A12 PHE 86 H 0.17 0.55 0.41 -0.55 8.34 8.91 2ka5A12 PHE 86 HA 0.08 0.13 0.76 -0.75 4.62 4.84 2ka5A12 PHE 86 HB2 0.05 0.03 0.06 -0.04 3.15 3.25 2ka5A12 PHE 86 HB3 0.11 -0.12 -0.00 -0.04 3.06 3.01 2ka5A12 PHE 86 HD2 0.07 -0.05 -0.16 -0.04 7.28 7.10 2ka5A12 PHE 86 HE2 0.04 -0.03 0.02 -0.04 7.38 7.37 2ka5A12 PHE 86 HZ 0.03 -0.05 0.02 -0.04 7.32 7.28 2ka5A12 PHE 87 H 0.12 0.33 0.24 -0.55 8.34 8.47 2ka5A12 PHE 87 HA 0.11 0.32 0.70 -0.75 4.62 5.00 2ka5A12 PHE 87 HB2 -0.00 0.02 0.01 -0.04 3.15 3.14 2ka5A12 PHE 87 HB3 0.00 -0.02 -0.04 -0.04 3.06 2.96 2ka5A12 PHE 87 HD2 0.08 0.05 -0.14 -0.04 7.28 7.23 2ka5A12 PHE 87 HE2 0.10 -0.01 -0.18 -0.04 7.38 7.24 2ka5A12 PHE 87 HZ 0.10 -0.08 -0.13 -0.04 7.32 7.17 2ka5A12 ALA 88 H 0.38 0.36 0.28 -0.55 8.40 8.88 2ka5A12 ALA 88 HA -0.24 0.23 0.60 -0.75 4.34 4.18 2ka5A12 ALA 88 HB3 0.37 0.00 -0.16 -0.04 1.41 1.57 2ka5A12 LEU 89 H -0.02 0.42 0.27 -0.55 8.37 8.49 2ka5A12 LEU 89 HA 0.08 0.14 0.96 -0.75 4.35 4.77 2ka5A12 LEU 89 HB2 -0.05 -0.05 0.05 -0.04 1.64 1.55 2ka5A12 LEU 89 HB3 0.01 0.00 0.12 -0.04 1.64 1.74 2ka5A12 LEU 89 HG -0.18 0.26 -0.07 -0.04 1.64 1.60 2ka5A12 LEU 89 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2ka5A12 LEU 89 HD23 -0.32 -0.02 -0.31 -0.04 0.89 0.21 2ka5A12 VAL 90 H 0.05 0.51 0.35 -0.55 8.24 8.59 2ka5A12 VAL 90 HA 0.01 0.28 0.76 -0.75 4.13 4.43 2ka5A12 VAL 90 HB 0.02 -0.03 -0.10 -0.04 2.12 1.97 2ka5A12 VAL 90 HG13 -0.01 -0.02 -0.41 -0.04 0.97 0.49 2ka5A12 VAL 90 HG23 -0.16 0.01 -0.52 -0.04 0.95 0.24 2ka5A12 SER 91 H 0.01 0.47 0.28 -0.55 8.46 8.66 2ka5A12 SER 91 HA 0.00 0.03 0.44 -0.75 4.49 4.20 2ka5A12 SER 91 HB2 0.01 0.12 0.06 -0.04 3.95 4.10 2ka5A12 SER 91 HB3 0.01 -0.09 0.14 -0.04 3.93 3.95 2ka5A12 PRO 92 HA 0.00 0.16 0.29 -0.51 4.44 4.38 2ka5A12 PRO 92 HB2 -0.02 0.03 0.02 -0.04 2.28 2.28 2ka5A12 PRO 92 HB3 -0.01 0.04 0.00 -0.04 2.02 2.01 2ka5A12 PRO 92 HG2 -0.03 0.07 -0.00 -0.04 2.03 2.02 2ka5A12 PRO 92 HG3 -0.03 0.03 -0.09 -0.04 2.03 1.91 2ka5A12 PRO 92 HD2 -0.02 0.05 0.14 -0.04 3.68 3.81 2ka5A12 PRO 92 HD3 -0.01 0.17 0.12 -0.04 3.65 3.89 2ka5A12 ASN 93 H -0.01 0.10 0.04 -0.55 8.53 8.11 2ka5A12 ASN 93 HA -0.01 0.08 0.34 -0.75 4.76 4.42 2ka5A12 ASN 93 HB2 -0.00 -0.08 0.28 -0.04 2.88 3.03 2ka5A12 ASN 93 HB3 -0.00 -0.06 0.20 -0.04 2.79 2.88 2ka5A12 ASN 93 HD21 0.00 -0.07 0.10 -0.04 7.03 7.02 2ka5A12 ASN 93 HD22 0.00 0.12 -0.03 -0.04 7.74 7.79 2ka5A12 GLU 94 H -0.01 0.22 0.14 -0.55 8.60 8.41 2ka5A12 GLU 94 HA -0.01 0.09 0.34 -0.75 4.29 3.96 2ka5A12 GLU 94 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 2ka5A12 GLU 94 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.09 2ka5A12 GLU 94 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 2ka5A12 GLU 94 HG3 -0.01 -0.06 -0.09 -0.04 2.34 2.14 2ka5A12 LYS 95 H -0.01 0.06 -0.32 -0.55 8.42 7.61 2ka5A12 LYS 95 HA -0.01 0.07 0.32 -0.75 4.32 3.95 2ka5A12 LYS 95 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.95 2ka5A12 LYS 95 HB3 -0.01 0.24 0.04 -0.04 1.79 2.02 2ka5A12 LYS 95 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.38 2ka5A12 LYS 95 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 2ka5A12 LYS 95 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 2ka5A12 LYS 95 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.60 2ka5A12 LYS 95 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2ka5A12 LYS 95 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 2ka5A12 VAL 96 H -0.01 0.28 -0.25 -0.55 8.24 7.72 2ka5A12 VAL 96 HA -0.01 0.09 0.64 -0.75 4.13 4.09 2ka5A12 VAL 96 HB -0.01 0.04 0.09 -0.04 2.12 2.20 2ka5A12 VAL 96 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2ka5A12 VAL 96 HG23 -0.00 0.02 0.09 -0.04 0.95 1.02 2ka5A12 GLU 97 H -0.02 0.60 -0.10 -0.55 8.60 8.54 2ka5A12 GLU 97 HA -0.02 -0.01 0.12 -0.75 4.29 3.62 2ka5A12 GLU 97 HB2 -0.02 0.10 -0.04 -0.04 2.09 2.09 2ka5A12 GLU 97 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 2ka5A12 GLU 97 HG2 -0.03 -0.06 -0.05 -0.04 2.34 2.16 2ka5A12 GLU 97 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.18 2ka5A12 ARG 98 H -0.01 0.27 -0.85 -0.55 8.46 7.31 2ka5A12 ARG 98 HA -0.01 0.07 0.71 -0.75 4.34 4.35 2ka5A12 ARG 98 HB2 -0.01 0.27 0.18 -0.04 1.90 2.30 2ka5A12 ARG 98 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.71 2ka5A12 ARG 98 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.65 2ka5A12 ARG 98 HG3 -0.01 0.01 0.02 -0.04 1.67 1.64 2ka5A12 ARG 98 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2ka5A12 ARG 98 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.11 2ka5A12 VAL 99 H -0.01 0.43 0.08 -0.55 8.24 8.19 2ka5A12 VAL 99 HA -0.01 0.05 0.18 -0.75 4.13 3.59 2ka5A12 VAL 99 HB -0.02 0.05 0.14 -0.04 2.12 2.25 2ka5A12 VAL 99 HG13 -0.02 -0.00 -0.02 -0.04 0.97 0.89 2ka5A12 VAL 99 HG23 -0.01 0.09 0.18 -0.04 0.95 1.16 2ka5A12 LEU 100 H -0.02 0.67 -0.14 -0.55 8.37 8.34 2ka5A12 LEU 100 HA -0.02 0.06 0.28 -0.75 4.35 3.92 2ka5A12 LEU 100 HB2 -0.02 0.09 -0.14 -0.04 1.64 1.53 2ka5A12 LEU 100 HB3 -0.03 -0.15 0.02 -0.04 1.64 1.44 2ka5A12 LEU 100 HG -0.02 -0.02 -0.34 -0.04 1.64 1.22 2ka5A12 LEU 100 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.74 2ka5A12 LEU 100 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 2ka5A12 SER 101 H -0.01 0.47 -0.67 -0.55 8.46 7.69 2ka5A12 SER 101 HA -0.02 -0.01 0.75 -0.75 4.49 4.46 2ka5A12 SER 101 HB2 -0.02 0.27 0.15 -0.04 3.95 4.31 2ka5A12 SER 101 HB3 -0.01 0.02 0.12 -0.04 3.93 4.01 2ka5A12 LEU 102 H -0.01 0.16 0.09 -0.55 8.37 8.07 2ka5A12 LEU 102 HA -0.01 0.06 0.42 -0.75 4.35 4.06 2ka5A12 LEU 102 HB2 -0.01 0.04 0.17 -0.04 1.64 1.80 2ka5A12 LEU 102 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2ka5A12 LEU 102 HG -0.01 0.02 0.05 -0.04 1.64 1.66 2ka5A12 LEU 102 HD13 -0.01 -0.05 -0.13 -0.04 0.93 0.70 2ka5A12 LEU 102 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 2ka5A12 THR 103 H -0.01 0.22 -0.47 -0.55 8.28 7.47 2ka5A12 THR 103 HA -0.00 0.18 0.73 -0.75 4.39 4.55 2ka5A12 THR 103 HB -0.01 -0.03 -0.21 -0.04 4.32 4.03 2ka5A12 THR 103 HG23 -0.01 -0.05 -0.25 -0.04 1.22 0.87 2ka5A12 ASN 104 H -0.01 0.28 -0.26 -0.55 8.53 8.00 2ka5A12 ASN 104 HA -0.01 -0.05 0.37 -0.75 4.76 4.32 2ka5A12 ASN 104 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 2ka5A12 ASN 104 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 2ka5A12 ASN 104 HD21 0.00 0.38 -0.26 -0.04 7.03 7.12 2ka5A12 ASN 104 HD22 0.00 -0.03 -0.20 -0.04 7.74 7.47 2ka5A12 LEU 105 H -0.01 0.40 0.19 -0.55 8.37 8.40 2ka5A12 LEU 105 HA -0.01 0.19 0.81 -0.75 4.35 4.59 2ka5A12 LEU 105 HB2 -0.01 0.02 -0.23 -0.04 1.64 1.38 2ka5A12 LEU 105 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.58 2ka5A12 LEU 105 HG 0.00 -0.08 -0.06 -0.04 1.64 1.47 2ka5A12 LEU 105 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2ka5A12 LEU 105 HD23 0.02 0.04 0.00 -0.04 0.89 0.92 2ka5A12 ASP 106 H -0.02 0.53 0.24 -0.55 8.40 8.60 2ka5A12 ASP 106 HA -0.05 0.16 0.39 -0.75 4.63 4.37 2ka5A12 ASP 106 HB2 -0.04 0.04 0.04 -0.04 2.71 2.70 2ka5A12 ASP 106 HB3 -0.03 -0.09 -0.05 -0.04 2.70 2.49 2ka5A12 ARG 107 H -0.02 -0.02 -0.26 -0.55 8.46 7.60 2ka5A12 ARG 107 HA -0.03 0.16 0.45 -0.75 4.34 4.17 2ka5A12 ARG 107 HB2 -0.01 0.06 0.04 -0.04 1.90 1.94 2ka5A12 ARG 107 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.74 2ka5A12 ARG 107 HG2 -0.01 -0.11 0.03 -0.04 1.67 1.54 2ka5A12 ARG 107 HG3 -0.01 0.07 -0.27 -0.04 1.67 1.41 2ka5A12 ARG 107 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.13 2ka5A12 ARG 107 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 2ka5A12 ILE 108 H -0.03 0.18 -0.48 -0.55 8.25 7.37 2ka5A12 ILE 108 HA -0.02 0.16 0.75 -0.75 4.18 4.31 2ka5A12 ILE 108 HB -0.01 0.03 0.08 -0.04 1.89 1.94 2ka5A12 ILE 108 HG12 -0.01 0.01 -0.23 -0.04 1.49 1.23 2ka5A12 ILE 108 HG13 -0.01 -0.16 -0.39 -0.04 1.21 0.61 2ka5A12 ILE 108 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2ka5A12 ILE 108 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 2ka5A12 VAL 109 H -0.06 0.52 0.15 -0.55 8.24 8.31 2ka5A12 VAL 109 HA -0.09 0.18 0.76 -0.75 4.13 4.22 2ka5A12 VAL 109 HB -0.17 -0.02 -0.05 -0.04 2.12 1.83 2ka5A12 VAL 109 HG13 -0.50 -0.00 -0.07 -0.04 0.97 0.36 2ka5A12 VAL 109 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 2ka5A12 LYS 110 H -0.07 0.21 0.27 -0.55 8.42 8.27 2ka5A12 LYS 110 HA -0.15 0.13 0.56 -0.75 4.32 4.11 2ka5A12 LYS 110 HB2 0.11 0.07 0.18 -0.04 1.87 2.18 2ka5A12 LYS 110 HB3 -0.19 -0.05 0.06 -0.04 1.79 1.56 2ka5A12 LYS 110 HG2 -0.08 0.01 0.08 -0.04 1.46 1.43 2ka5A12 LYS 110 HG3 0.03 0.06 0.04 -0.04 1.46 1.55 2ka5A12 LYS 110 HD2 0.18 -0.07 0.02 -0.04 1.69 1.78 2ka5A12 LYS 110 HD3 0.09 0.05 0.02 -0.04 1.68 1.80 2ka5A12 LYS 110 HE2 0.28 -0.00 0.08 -0.04 2.99 3.31 2ka5A12 LYS 110 HE3 0.45 -0.01 0.02 -0.04 2.99 3.40 2ka5A12 ILE 111 H -0.52 0.29 0.25 -0.55 8.25 7.72 2ka5A12 ILE 111 HA -0.15 0.05 0.96 -0.75 4.18 4.28 2ka5A12 ILE 111 HB -0.15 0.15 -0.30 -0.04 1.89 1.55 2ka5A12 ILE 111 HG12 -0.08 -0.05 -0.07 -0.04 1.49 1.25 2ka5A12 ILE 111 HG13 -0.07 -0.05 -0.03 -0.04 1.21 1.01 2ka5A12 ILE 111 HG23 -0.16 -0.00 -0.07 -0.04 0.93 0.65 2ka5A12 ILE 111 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.67 2ka5A12 TYR 112 H -0.02 0.43 0.24 -0.55 8.29 8.40 2ka5A12 TYR 112 HA -0.06 0.16 0.77 -0.75 4.56 4.67 2ka5A12 TYR 112 HB2 -0.19 0.14 -0.04 -0.04 3.06 2.92 2ka5A12 TYR 112 HB3 -0.13 -0.17 -0.04 -0.04 2.98 2.59 2ka5A12 TYR 112 HD2 -0.11 -0.02 -0.10 -0.04 7.15 6.88 2ka5A12 TYR 112 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 2ka5A12 ASP 113 H 0.10 0.17 0.20 -0.55 8.40 8.31 2ka5A12 ASP 113 HA 0.01 0.08 0.68 -0.75 4.63 4.64 2ka5A12 ASP 113 HB2 0.02 0.03 0.18 -0.04 2.71 2.90 2ka5A12 ASP 113 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 2ka5A12 THR 114 H -0.00 0.08 0.12 -0.55 8.28 7.93 2ka5A12 THR 114 HA -0.02 0.29 0.82 -0.75 4.39 4.73 2ka5A12 THR 114 HB -0.02 0.02 0.17 -0.04 4.32 4.45 2ka5A12 THR 114 HG23 -0.01 0.08 -0.14 -0.04 1.22 1.11 2ka5A12 ILE 115 H -0.04 0.20 0.13 -0.55 8.25 7.99 2ka5A12 ILE 115 HA -0.29 0.19 0.58 -0.75 4.18 3.91 2ka5A12 ILE 115 HB 0.00 0.00 0.09 -0.04 1.89 1.95 2ka5A12 ILE 115 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 2ka5A12 ILE 115 HG13 0.07 0.09 -0.07 -0.04 1.21 1.26 2ka5A12 ILE 115 HG23 0.13 0.03 -0.16 -0.04 0.93 0.89 2ka5A12 ILE 115 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 2ka5A12 SER 116 H -0.05 0.09 -0.02 -0.55 8.46 7.94 2ka5A12 SER 116 HA -0.03 0.11 0.42 -0.75 4.49 4.24 2ka5A12 SER 116 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2ka5A12 SER 116 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.92 2ka5A12 GLU 117 H -0.09 -0.04 -0.38 -0.55 8.60 7.54 2ka5A12 GLU 117 HA -0.08 0.15 0.34 -0.75 4.29 3.95 2ka5A12 GLU 117 HB2 -0.03 -0.14 0.12 -0.04 2.09 2.00 2ka5A12 GLU 117 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2ka5A12 GLU 117 HG2 0.05 0.12 0.15 -0.04 2.34 2.63 2ka5A12 GLU 117 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 2ka5A12 ALA 118 H -0.35 0.18 -0.90 -0.55 8.40 6.79 2ka5A12 ALA 118 HA -1.30 0.15 0.75 -0.75 4.34 3.18 2ka5A12 ALA 118 HB3 -1.18 0.04 -0.05 -0.04 1.41 0.18 2ka5A12 MET 119 H -0.15 0.54 0.16 -0.55 8.47 8.47 2ka5A12 MET 119 HA 0.42 0.07 0.12 -0.75 4.52 4.38 2ka5A12 MET 119 HB2 0.09 0.06 0.06 -0.04 2.15 2.32 2ka5A12 MET 119 HB3 0.04 0.01 0.07 -0.04 2.03 2.11 2ka5A12 MET 119 HG2 0.11 0.06 0.01 -0.04 2.63 2.77 2ka5A12 MET 119 HG3 0.24 -0.01 -0.02 -0.04 2.56 2.72 2ka5A12 MET 119 HE3 0.02 0.03 -0.08 -0.04 2.10 2.04 2ka5A12 GLU 120 H -0.04 0.19 -0.10 -0.55 8.60 8.10 2ka5A12 GLU 120 HA -0.01 0.17 0.64 -0.75 4.29 4.34 2ka5A12 GLU 120 HB2 -0.02 0.05 0.03 -0.04 2.09 2.11 2ka5A12 GLU 120 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 2ka5A12 GLU 120 HG2 -0.04 0.06 0.06 -0.04 2.34 2.38 2ka5A12 GLU 120 HG3 -0.05 0.03 -0.17 -0.04 2.34 2.11 2ka5A12 GLU 121 H -0.12 0.05 -0.57 -0.55 8.60 7.41 2ka5A12 GLU 121 HA -0.05 0.13 0.28 -0.75 4.29 3.90 2ka5A12 GLU 121 HB2 -0.14 -0.01 -0.05 -0.04 2.09 1.85 2ka5A12 GLU 121 HB3 -0.39 0.00 0.17 -0.04 1.99 1.73 2ka5A12 GLU 121 HG2 0.20 0.04 0.05 -0.04 2.34 2.59 2ka5A12 GLU 121 HG3 0.10 -0.03 -0.08 -0.04 2.34 2.29 2ka5A12 VAL 122 H -0.11 0.65 0.06 -0.55 8.24 8.28 2ka5A12 VAL 122 HA 0.06 0.02 0.24 -0.75 4.13 3.70 2ka5A12 VAL 122 HB 0.16 0.04 0.07 -0.04 2.12 2.36 2ka5A12 VAL 122 HG13 0.17 0.02 -0.23 -0.04 0.97 0.90 2ka5A12 VAL 122 HG23 0.46 -0.01 -0.08 -0.04 0.95 1.28 2ka5A12 ARG 123 H -0.05 0.03 -1.04 -0.55 8.46 6.84 2ka5A12 ARG 123 HA -0.14 0.10 0.54 -0.75 4.34 4.09 2ka5A12 ARG 123 HB2 -0.06 0.17 0.01 -0.04 1.90 1.99 2ka5A12 ARG 123 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.69 2ka5A12 ARG 123 HG2 -0.01 -0.04 -0.17 -0.04 1.67 1.40 2ka5A12 ARG 123 HG3 -0.02 -0.06 0.07 -0.04 1.67 1.62 2ka5A12 ARG 123 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2ka5A12 ARG 123 HD3 -0.02 -0.07 -0.00 -0.04 3.22 3.09 2ka5A12 ARG 124 H -0.09 0.49 -0.02 -0.55 8.46 8.28 2ka5A12 ARG 124 HA -0.12 0.14 0.68 -0.75 4.34 4.29 2ka5A12 ARG 124 HB2 -0.04 -0.05 0.19 -0.04 1.90 1.96 2ka5A12 ARG 124 HB3 -0.06 0.05 0.03 -0.04 1.80 1.78 2ka5A12 ARG 124 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 2ka5A12 ARG 124 HG3 -0.05 -0.01 -0.23 -0.04 1.67 1.33 2ka5A12 ARG 124 HD2 -0.04 0.05 0.05 -0.04 3.22 3.25 2ka5A12 ARG 124 HD3 -0.05 0.09 0.10 -0.04 3.22 3.32 2ka5A12 LYS 125 H -0.12 0.32 -0.07 -0.55 8.42 8.00 2ka5A12 LYS 125 HA 0.03 0.01 0.31 -0.75 4.32 3.92 2ka5A12 LYS 125 HB2 0.11 -0.04 -0.01 -0.04 1.87 1.88 2ka5A12 LYS 125 HB3 0.04 -0.01 -0.16 -0.04 1.79 1.62 2ka5A12 LYS 125 HG2 -0.06 -0.01 -0.06 -0.04 1.46 1.29 2ka5A12 LYS 125 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.37 2ka5A12 LYS 125 HD2 -1.67 0.12 -0.08 -0.04 1.69 0.02 2ka5A12 LYS 125 HD3 -0.42 -0.08 -0.57 -0.04 1.68 0.57 2ka5A12 LYS 125 HE2 -0.37 0.31 -0.13 -0.04 2.99 2.76 2ka5A12 LYS 125 HE3 -0.18 -0.22 -0.20 -0.04 2.99 2.35