============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 6 0.840 2.368 -5.433 4.302 -99.200 -91.000 HIS 15 0.900 6.326 -0.793 -10.621 -99.200 -91.000 PHE 29 1.000 -10.660 -5.984 -0.018 -99.200 -91.000 TYR 37 0.840 9.082 5.008 2.070 -99.200 -91.000 TYR 64 0.840 -1.420 3.312 9.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ka5A12 MET 1 H 0.02 0.00 0.19 -0.55 8.47 8.14 1ka5A12 MET 1 HA 0.03 -0.11 0.31 -0.75 4.52 3.99 1ka5A12 MET 1 HB2 0.05 -0.08 0.01 -0.04 2.15 2.08 1ka5A12 MET 1 HB3 0.05 -0.02 0.02 -0.04 2.03 2.05 1ka5A12 MET 1 HG2 0.10 -0.03 -0.58 -0.04 2.63 2.08 1ka5A12 MET 1 HG3 0.11 0.02 -0.23 -0.04 2.56 2.42 1ka5A12 MET 1 HE3 0.09 -0.02 -0.18 -0.04 2.10 1.94 1ka5A12 GLU 2 H 0.02 0.70 0.37 -0.55 8.60 9.15 1ka5A12 GLU 2 HA -0.04 0.22 1.07 -0.75 4.29 4.79 1ka5A12 GLU 2 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1ka5A12 GLU 2 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.87 1ka5A12 GLU 2 HG2 -0.04 0.06 -0.66 -0.04 2.34 1.66 1ka5A12 GLU 2 HG3 -0.03 0.06 -0.11 -0.04 2.34 2.22 1ka5A12 GLN 3 H -0.15 0.22 0.22 -0.55 8.47 8.21 1ka5A12 GLN 3 HA -0.22 0.21 1.13 -0.75 4.36 4.73 1ka5A12 GLN 3 HB2 -1.08 0.04 -0.06 -0.04 2.15 1.01 1ka5A12 GLN 3 HB3 -0.88 -0.06 -0.16 -0.04 2.02 0.87 1ka5A12 GLN 3 HG2 -0.37 0.01 -0.08 -0.04 2.40 1.92 1ka5A12 GLN 3 HG3 -0.33 0.02 -0.28 -0.04 2.39 1.75 1ka5A12 GLN 3 HE21 -0.21 0.01 -0.12 -0.04 6.97 6.61 1ka5A12 GLN 3 HE22 -0.17 -0.00 -0.13 -0.04 7.69 7.35 1ka5A12 ASN 4 H -0.35 0.51 0.34 -0.55 8.53 8.48 1ka5A12 ASN 4 HA -0.29 0.09 0.70 -0.75 4.76 4.50 1ka5A12 ASN 4 HB2 -0.14 -0.03 0.00 -0.04 2.88 2.67 1ka5A12 ASN 4 HB3 -0.58 0.06 -0.02 -0.04 2.79 2.21 1ka5A12 ASN 4 HD21 -0.02 0.03 0.04 -0.04 7.03 7.03 1ka5A12 ASN 4 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1ka5A12 SER 5 H -0.39 0.15 0.19 -0.55 8.46 7.87 1ka5A12 SER 5 HA -0.34 0.15 1.11 -0.75 4.49 4.66 1ka5A12 SER 5 HB2 -0.13 0.04 -0.01 -0.04 3.95 3.81 1ka5A12 SER 5 HB3 -0.11 0.03 0.08 -0.04 3.93 3.88 1ka5A12 TYR 6 H -0.04 0.98 0.47 -0.55 8.29 9.15 1ka5A12 TYR 6 HA -0.01 0.12 0.64 -0.75 4.56 4.55 1ka5A12 TYR 6 HB2 -0.02 -0.02 -0.14 -0.04 3.06 2.84 1ka5A12 TYR 6 HB3 -0.02 -0.07 0.07 -0.04 2.98 2.92 1ka5A12 TYR 6 HD2 -0.02 -0.03 -0.06 -0.04 7.15 7.00 1ka5A12 TYR 6 HE2 -0.04 -0.02 -0.07 -0.04 6.85 6.68 1ka5A12 VAL 7 H 0.13 0.17 0.20 -0.55 8.24 8.20 1ka5A12 VAL 7 HA 0.06 0.21 1.04 -0.75 4.13 4.68 1ka5A12 VAL 7 HB 0.05 0.07 -0.04 -0.04 2.12 2.16 1ka5A12 VAL 7 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 1ka5A12 VAL 7 HG23 0.03 0.00 -0.23 -0.04 0.95 0.71 1ka5A12 ILE 8 H 0.02 1.03 0.34 -0.55 8.25 9.09 1ka5A12 ILE 8 HA -0.01 0.27 0.85 -0.75 4.18 4.53 1ka5A12 ILE 8 HB -0.03 -0.07 0.33 -0.04 1.89 2.08 1ka5A12 ILE 8 HG12 -0.08 0.12 0.04 -0.04 1.49 1.53 1ka5A12 ILE 8 HG13 -0.15 0.10 -0.05 -0.04 1.21 1.06 1ka5A12 ILE 8 HG23 -0.02 -0.05 -0.18 -0.04 0.93 0.64 1ka5A12 ILE 8 HD13 -0.05 -0.04 -0.06 -0.04 0.88 0.69 1ka5A12 ILE 9 H -0.01 1.02 0.44 -0.55 8.25 9.15 1ka5A12 ILE 9 HA 0.01 0.11 0.90 -0.75 4.18 4.44 1ka5A12 ILE 9 HB 0.00 0.03 0.04 -0.04 1.89 1.91 1ka5A12 ILE 9 HG12 -0.01 -0.20 -0.79 -0.04 1.49 0.45 1ka5A12 ILE 9 HG13 -0.01 0.20 -0.43 -0.04 1.21 0.93 1ka5A12 ILE 9 HG23 0.01 0.03 -0.25 -0.04 0.93 0.68 1ka5A12 ILE 9 HD13 -0.01 0.07 -0.30 -0.04 0.88 0.61 1ka5A12 ASP 10 H -0.00 0.14 0.24 -0.55 8.40 8.23 1ka5A12 ASP 10 HA 0.01 0.26 0.82 -0.75 4.63 4.96 1ka5A12 ASP 10 HB2 0.02 0.18 0.06 -0.04 2.71 2.93 1ka5A12 ASP 10 HB3 0.03 -0.05 0.22 -0.04 2.70 2.85 1ka5A12 GLU 11 H 0.01 0.28 0.18 -0.55 8.60 8.52 1ka5A12 GLU 11 HA 0.00 0.07 0.39 -0.75 4.29 4.00 1ka5A12 GLU 11 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 1ka5A12 GLU 11 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 1ka5A12 GLU 11 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 1ka5A12 GLU 11 HG3 -0.02 -0.02 -0.31 -0.04 2.34 1.95 1ka5A12 THR 12 H 0.01 -0.07 -0.62 -0.55 8.28 7.05 1ka5A12 THR 12 HA -0.07 0.17 0.61 -0.75 4.39 4.35 1ka5A12 THR 12 HB 0.05 -0.06 -0.11 -0.04 4.32 4.17 1ka5A12 THR 12 HG23 -0.65 0.02 -0.00 -0.04 1.22 0.54 1ka5A12 GLY 13 H 0.03 0.30 -0.34 -0.55 8.43 7.88 1ka5A12 GLY 13 HA2 0.01 0.11 0.41 -0.51 4.01 4.02 1ka5A12 GLY 13 HA3 0.02 0.02 0.09 -0.51 4.01 3.63 1ka5A12 ILE 14 H -0.01 0.12 0.12 -0.55 8.25 7.93 1ka5A12 ILE 14 HA -0.09 -0.17 0.34 -0.75 4.18 3.51 1ka5A12 ILE 14 HB -0.07 0.06 0.17 -0.04 1.89 2.01 1ka5A12 ILE 14 HG12 -0.09 -0.06 0.06 -0.04 1.49 1.36 1ka5A12 ILE 14 HG13 -0.07 0.02 -0.01 -0.04 1.21 1.11 1ka5A12 ILE 14 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.73 1ka5A12 ILE 14 HD13 -0.09 -0.00 -0.11 -0.04 0.88 0.63 1ka5A12 HIS 15 H -0.48 -0.09 0.12 -0.55 8.41 7.41 1ka5A12 HIS 15 HA -0.01 0.37 0.97 -0.75 4.63 5.20 1ka5A12 HIS 15 HB2 -0.01 -0.27 0.23 -0.04 3.26 3.16 1ka5A12 HIS 15 HB3 -0.01 0.28 0.12 -0.04 3.20 3.55 1ka5A12 HIS 15 HD2 -0.02 0.31 -0.65 -0.04 6.97 6.56 1ka5A12 HIS 15 HE1 -0.01 0.05 -0.03 -0.04 7.75 7.71 1ka5A12 ALA 16 H 0.12 0.25 0.13 -0.55 8.40 8.36 1ka5A12 ALA 16 HA 0.00 0.05 0.33 -0.75 4.34 3.97 1ka5A12 ALA 16 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1ka5A12 ARG 17 H 0.06 0.04 -0.32 -0.55 8.46 7.68 1ka5A12 ARG 17 HA -0.00 0.12 0.36 -0.75 4.34 4.07 1ka5A12 ARG 17 HB2 0.20 -0.05 0.09 -0.04 1.90 2.10 1ka5A12 ARG 17 HB3 -0.10 0.06 -0.03 -0.04 1.80 1.69 1ka5A12 ARG 17 HG2 0.04 0.02 0.02 -0.04 1.67 1.71 1ka5A12 ARG 17 HG3 0.12 -0.01 0.01 -0.04 1.67 1.75 1ka5A12 ARG 17 HD2 0.12 0.02 -0.01 -0.04 3.22 3.31 1ka5A12 ARG 17 HD3 0.15 0.01 -0.02 -0.04 3.22 3.31 1ka5A12 PRO 18 HA -0.12 0.14 0.54 -0.51 4.44 4.50 1ka5A12 PRO 18 HB2 -0.17 0.05 -0.05 -0.04 2.28 2.07 1ka5A12 PRO 18 HB3 -0.18 0.11 0.06 -0.04 2.02 1.97 1ka5A12 PRO 18 HG2 -0.43 -0.06 0.13 -0.04 2.03 1.64 1ka5A12 PRO 18 HG3 -0.63 0.13 0.02 -0.04 2.03 1.51 1ka5A12 PRO 18 HD2 -0.57 0.06 -0.18 -0.04 3.68 2.94 1ka5A12 PRO 18 HD3 -1.00 0.17 0.08 -0.04 3.65 2.86 1ka5A12 ALA 19 H -0.16 0.56 -0.05 -0.55 8.40 8.21 1ka5A12 ALA 19 HA -0.06 -0.01 0.22 -0.75 4.34 3.74 1ka5A12 ALA 19 HB3 -0.04 -0.01 -0.11 -0.04 1.41 1.22 1ka5A12 THR 20 H -0.06 0.19 -1.16 -0.55 8.28 6.71 1ka5A12 THR 20 HA -0.02 -0.00 0.42 -0.75 4.39 4.04 1ka5A12 THR 20 HB -0.03 0.37 0.16 -0.04 4.32 4.78 1ka5A12 THR 20 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.05 1ka5A12 MET 21 H -0.04 0.30 0.09 -0.55 8.47 8.28 1ka5A12 MET 21 HA -0.01 0.02 0.40 -0.75 4.52 4.18 1ka5A12 MET 21 HB2 -0.05 0.03 0.17 -0.04 2.15 2.26 1ka5A12 MET 21 HB3 -0.02 -0.01 0.04 -0.04 2.03 1.99 1ka5A12 MET 21 HG2 -0.01 -0.03 0.08 -0.04 2.63 2.62 1ka5A12 MET 21 HG3 -0.03 0.15 0.17 -0.04 2.56 2.80 1ka5A12 MET 21 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1ka5A12 LEU 22 H -0.05 0.65 -0.23 -0.55 8.37 8.20 1ka5A12 LEU 22 HA -0.05 0.03 0.33 -0.75 4.35 3.91 1ka5A12 LEU 22 HB2 -0.06 0.04 -0.13 -0.04 1.64 1.45 1ka5A12 LEU 22 HB3 -0.04 0.06 -0.12 -0.04 1.64 1.50 1ka5A12 LEU 22 HG -0.06 -0.01 -0.04 -0.04 1.64 1.49 1ka5A12 LEU 22 HD13 -0.09 -0.01 -0.23 -0.04 0.93 0.57 1ka5A12 LEU 22 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.68 1ka5A12 VAL 23 H -0.03 0.54 -0.23 -0.55 8.24 7.98 1ka5A12 VAL 23 HA -0.01 0.31 0.49 -0.75 4.13 4.17 1ka5A12 VAL 23 HB -0.01 0.21 0.18 -0.04 2.12 2.46 1ka5A12 VAL 23 HG13 0.00 -0.07 -0.34 -0.04 0.97 0.52 1ka5A12 VAL 23 HG23 -0.01 -0.14 -0.35 -0.04 0.95 0.42 1ka5A12 GLN 24 H -0.01 0.88 -0.16 -0.55 8.47 8.63 1ka5A12 GLN 24 HA 0.02 -0.00 0.44 -0.75 4.36 4.07 1ka5A12 GLN 24 HB2 0.01 0.21 0.09 -0.04 2.15 2.41 1ka5A12 GLN 24 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1ka5A12 GLN 24 HG2 0.03 -0.05 0.01 -0.04 2.40 2.36 1ka5A12 GLN 24 HG3 0.02 -0.02 0.01 -0.04 2.39 2.35 1ka5A12 GLN 24 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1ka5A12 GLN 24 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1ka5A12 THR 25 H 0.01 0.87 0.10 -0.55 8.28 8.71 1ka5A12 THR 25 HA 0.17 -0.02 0.32 -0.75 4.39 4.11 1ka5A12 THR 25 HB -0.00 0.27 0.14 -0.04 4.32 4.69 1ka5A12 THR 25 HG23 -0.11 -0.01 -0.20 -0.04 1.22 0.86 1ka5A12 ALA 26 H -0.04 0.28 -0.91 -0.55 8.40 7.18 1ka5A12 ALA 26 HA -0.24 -0.05 0.44 -0.75 4.34 3.72 1ka5A12 ALA 26 HB3 -0.05 0.06 0.14 -0.04 1.41 1.52 1ka5A12 SER 27 H 0.01 0.65 0.17 -0.55 8.46 8.75 1ka5A12 SER 27 HA 0.05 0.07 0.49 -0.75 4.49 4.34 1ka5A12 SER 27 HB2 0.02 0.14 0.24 -0.04 3.95 4.31 1ka5A12 SER 27 HB3 0.04 -0.01 -0.03 -0.04 3.93 3.89 1ka5A12 LYS 28 H 0.09 0.98 0.12 -0.55 8.42 9.05 1ka5A12 LYS 28 HA 0.08 -0.06 0.27 -0.75 4.32 3.85 1ka5A12 LYS 28 HB2 0.22 -0.03 -0.05 -0.04 1.87 1.97 1ka5A12 LYS 28 HB3 0.12 -0.07 -0.06 -0.04 1.79 1.73 1ka5A12 LYS 28 HG2 0.06 0.07 0.06 -0.04 1.46 1.62 1ka5A12 LYS 28 HG3 0.07 -0.16 -0.36 -0.04 1.46 0.97 1ka5A12 LYS 28 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 1ka5A12 LYS 28 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.59 1ka5A12 LYS 28 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1ka5A12 LYS 28 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.93 1ka5A12 PHE 29 H 0.42 0.19 -1.08 -0.55 8.34 7.31 1ka5A12 PHE 29 HA 0.00 0.00 0.45 -0.75 4.62 4.32 1ka5A12 PHE 29 HB2 0.01 0.38 0.15 -0.04 3.15 3.65 1ka5A12 PHE 29 HB3 0.01 -0.32 0.08 -0.04 3.06 2.79 1ka5A12 PHE 29 HD2 0.01 -0.14 -0.10 -0.04 7.28 7.00 1ka5A12 PHE 29 HE2 0.00 -0.06 -0.27 -0.04 7.38 7.02 1ka5A12 PHE 29 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 1ka5A12 ASP 30 H 0.21 0.16 0.06 -0.55 8.40 8.28 1ka5A12 ASP 30 HA 0.07 0.18 0.40 -0.75 4.63 4.52 1ka5A12 ASP 30 HB2 0.05 0.34 0.27 -0.04 2.71 3.33 1ka5A12 ASP 30 HB3 0.08 -0.31 -0.09 -0.04 2.70 2.34 1ka5A12 SER 31 H 0.11 -0.06 0.11 -0.55 8.46 8.07 1ka5A12 SER 31 HA 0.05 0.03 0.34 -0.75 4.49 4.15 1ka5A12 SER 31 HB2 0.04 0.18 -0.18 -0.04 3.95 3.95 1ka5A12 SER 31 HB3 0.05 -0.11 -0.13 -0.04 3.93 3.69 1ka5A12 ASP 32 H 0.03 0.28 -0.07 -0.55 8.40 8.10 1ka5A12 ASP 32 HA 0.02 0.29 0.79 -0.75 4.63 4.98 1ka5A12 ASP 32 HB2 0.02 -0.05 0.31 -0.04 2.71 2.95 1ka5A12 ASP 32 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 1ka5A12 ILE 33 H 0.01 0.38 -0.03 -0.55 8.25 8.06 1ka5A12 ILE 33 HA 0.04 0.18 0.80 -0.75 4.18 4.44 1ka5A12 ILE 33 HB -0.02 -0.01 0.01 -0.04 1.89 1.83 1ka5A12 ILE 33 HG12 -0.07 -0.01 -0.10 -0.04 1.49 1.27 1ka5A12 ILE 33 HG13 -0.01 -0.32 -0.20 -0.04 1.21 0.64 1ka5A12 ILE 33 HG23 0.00 -0.05 -0.05 -0.04 0.93 0.79 1ka5A12 ILE 33 HD13 -0.09 -0.05 -0.04 -0.04 0.88 0.67 1ka5A12 GLN 34 H 0.12 0.54 0.37 -0.55 8.47 8.96 1ka5A12 GLN 34 HA 0.02 -0.11 1.12 -0.75 4.36 4.64 1ka5A12 GLN 34 HB2 -0.04 0.08 0.11 -0.04 2.15 2.26 1ka5A12 GLN 34 HB3 0.00 -0.02 -0.06 -0.04 2.02 1.90 1ka5A12 GLN 34 HG2 -0.11 -0.21 -0.24 -0.04 2.40 1.80 1ka5A12 GLN 34 HG3 -0.07 0.29 -0.19 -0.04 2.39 2.38 1ka5A12 GLN 34 HE21 -0.11 0.13 -0.04 -0.04 6.97 6.91 1ka5A12 GLN 34 HE22 -0.17 -0.02 -0.09 -0.04 7.69 7.36 1ka5A12 LEU 35 H 0.03 0.28 0.11 -0.55 8.37 8.24 1ka5A12 LEU 35 HA 0.12 0.26 1.09 -0.75 4.35 5.05 1ka5A12 LEU 35 HB2 0.04 -0.08 -0.07 -0.04 1.64 1.49 1ka5A12 LEU 35 HB3 0.04 -0.06 -0.16 -0.04 1.64 1.43 1ka5A12 LEU 35 HG 0.06 0.05 0.09 -0.04 1.64 1.80 1ka5A12 LEU 35 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1ka5A12 LEU 35 HD23 0.07 0.05 -0.10 -0.04 0.89 0.87 1ka5A12 GLU 36 H 0.13 0.95 0.51 -0.55 8.60 9.65 1ka5A12 GLU 36 HA 0.10 0.31 0.76 -0.75 4.29 4.70 1ka5A12 GLU 36 HB2 0.18 0.04 -0.30 -0.04 2.09 1.97 1ka5A12 GLU 36 HB3 0.35 -0.09 -0.25 -0.04 1.99 1.96 1ka5A12 GLU 36 HG2 0.15 -0.03 -0.45 -0.04 2.34 1.96 1ka5A12 GLU 36 HG3 0.09 -0.04 -0.45 -0.04 2.34 1.90 1ka5A12 TYR 37 H 0.14 0.31 -0.07 -0.55 8.29 8.12 1ka5A12 TYR 37 HA 0.03 0.11 0.82 -0.75 4.56 4.76 1ka5A12 TYR 37 HB2 0.03 -0.00 -0.16 -0.04 3.06 2.89 1ka5A12 TYR 37 HB3 0.02 0.08 0.11 -0.04 2.98 3.15 1ka5A12 TYR 37 HD2 0.02 0.12 0.03 -0.04 7.15 7.27 1ka5A12 TYR 37 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.73 1ka5A12 ASN 38 H 0.14 0.32 0.17 -0.55 8.53 8.62 1ka5A12 ASN 38 HA -0.03 0.04 0.38 -0.75 4.76 4.39 1ka5A12 ASN 38 HB2 -0.18 0.00 0.21 -0.04 2.88 2.87 1ka5A12 ASN 38 HB3 -0.32 0.02 0.04 -0.04 2.79 2.49 1ka5A12 ASN 38 HD21 -0.27 -0.03 0.06 -0.04 7.03 6.74 1ka5A12 ASN 38 HD22 -0.18 -0.13 0.30 -0.04 7.74 7.69 1ka5A12 GLY 39 H 0.03 0.04 -0.19 -0.55 8.43 7.76 1ka5A12 GLY 39 HA2 0.02 -0.03 0.21 -0.51 4.01 3.70 1ka5A12 GLY 39 HA3 -0.02 0.15 0.43 -0.51 4.01 4.06 1ka5A12 LYS 40 H -0.01 0.23 -0.99 -0.55 8.42 7.09 1ka5A12 LYS 40 HA -0.02 0.17 0.85 -0.75 4.32 4.57 1ka5A12 LYS 40 HB2 -0.11 0.38 0.14 -0.04 1.87 2.24 1ka5A12 LYS 40 HB3 0.04 -0.10 0.14 -0.04 1.79 1.83 1ka5A12 LYS 40 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1ka5A12 LYS 40 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1ka5A12 LYS 40 HD2 -0.05 0.02 -0.14 -0.04 1.69 1.47 1ka5A12 LYS 40 HD3 -0.09 0.05 -0.02 -0.04 1.68 1.58 1ka5A12 LYS 40 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1ka5A12 LYS 40 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1ka5A12 LYS 41 H -0.03 0.26 0.05 -0.55 8.42 8.15 1ka5A12 LYS 41 HA 0.01 0.17 0.99 -0.75 4.32 4.74 1ka5A12 LYS 41 HB2 -0.12 -0.01 0.03 -0.04 1.87 1.73 1ka5A12 LYS 41 HB3 -0.21 0.05 0.04 -0.04 1.79 1.63 1ka5A12 LYS 41 HG2 -0.33 -0.00 -0.12 -0.04 1.46 0.97 1ka5A12 LYS 41 HG3 -0.03 -0.13 -0.24 -0.04 1.46 1.02 1ka5A12 LYS 41 HD2 -0.02 -0.13 -0.63 -0.04 1.69 0.87 1ka5A12 LYS 41 HD3 -0.06 0.06 0.01 -0.04 1.68 1.64 1ka5A12 LYS 41 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 1ka5A12 LYS 41 HE3 -0.06 -0.05 -0.10 -0.04 2.99 2.74 1ka5A12 VAL 42 H -0.01 1.03 0.38 -0.55 8.24 9.10 1ka5A12 VAL 42 HA -0.01 0.16 0.59 -0.75 4.13 4.11 1ka5A12 VAL 42 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 1ka5A12 VAL 42 HG13 0.04 0.09 -0.58 -0.04 0.97 0.48 1ka5A12 VAL 42 HG23 0.02 -0.06 -0.30 -0.04 0.95 0.57 1ka5A12 ASN 43 H 0.00 0.18 0.13 -0.55 8.53 8.29 1ka5A12 ASN 43 HA -0.00 0.24 0.89 -0.75 4.76 5.13 1ka5A12 ASN 43 HB2 -0.00 0.05 0.15 -0.04 2.88 3.04 1ka5A12 ASN 43 HB3 0.00 -0.14 0.13 -0.04 2.79 2.75 1ka5A12 ASN 43 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.03 1ka5A12 ASN 43 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1ka5A12 LEU 44 H 0.01 0.35 0.28 -0.55 8.37 8.47 1ka5A12 LEU 44 HA 0.01 0.10 0.42 -0.75 4.35 4.13 1ka5A12 LEU 44 HB2 0.03 -0.08 -0.26 -0.04 1.64 1.29 1ka5A12 LEU 44 HB3 0.02 0.18 -0.38 -0.04 1.64 1.41 1ka5A12 LEU 44 HG -0.01 0.05 -0.02 -0.04 1.64 1.62 1ka5A12 LEU 44 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.72 1ka5A12 LEU 44 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 1ka5A12 LYS 45 H 0.01 -0.05 -1.20 -0.55 8.42 6.63 1ka5A12 LYS 45 HA 0.00 0.29 0.90 -0.75 4.32 4.76 1ka5A12 LYS 45 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.81 1ka5A12 LYS 45 HB3 0.01 0.06 0.13 -0.04 1.79 1.94 1ka5A12 LYS 45 HG2 0.01 -0.22 -0.27 -0.04 1.46 0.93 1ka5A12 LYS 45 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 1ka5A12 LYS 45 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1ka5A12 LYS 45 HD3 0.00 0.01 -0.22 -0.04 1.68 1.43 1ka5A12 LYS 45 HE2 0.01 -0.06 0.05 -0.04 2.99 2.95 1ka5A12 LYS 45 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1ka5A12 SER 46 H 0.00 0.51 0.09 -0.55 8.46 8.52 1ka5A12 SER 46 HA 0.00 0.24 0.96 -0.75 4.49 4.94 1ka5A12 SER 46 HB2 0.00 0.04 -0.08 -0.04 3.95 3.88 1ka5A12 SER 46 HB3 0.01 -0.06 0.05 -0.04 3.93 3.88 1ka5A12 ILE 47 H 0.00 0.19 0.14 -0.55 8.25 8.04 1ka5A12 ILE 47 HA 0.00 0.20 0.64 -0.75 4.18 4.27 1ka5A12 ILE 47 HB 0.00 0.07 0.08 -0.04 1.89 2.00 1ka5A12 ILE 47 HG12 -0.00 0.09 -0.06 -0.04 1.49 1.48 1ka5A12 ILE 47 HG13 -0.00 -0.04 -0.13 -0.04 1.21 0.99 1ka5A12 ILE 47 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1ka5A12 ILE 47 HD13 -0.01 -0.00 -0.52 -0.04 0.88 0.30 1ka5A12 MET 48 H 0.01 0.15 0.10 -0.55 8.47 8.17 1ka5A12 MET 48 HA 0.01 0.09 0.30 -0.75 4.52 4.17 1ka5A12 MET 48 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1ka5A12 MET 48 HB3 0.01 0.10 0.01 -0.04 2.03 2.11 1ka5A12 MET 48 HG2 0.01 0.00 0.09 -0.04 2.63 2.69 1ka5A12 MET 48 HG3 0.01 -0.02 0.09 -0.04 2.56 2.60 1ka5A12 MET 48 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1ka5A12 GLY 49 H 0.01 -0.06 -1.05 -0.55 8.43 6.78 1ka5A12 GLY 49 HA2 0.02 0.17 0.51 -0.51 4.01 4.20 1ka5A12 GLY 49 HA3 0.02 0.01 0.17 -0.51 4.01 3.69 1ka5A12 VAL 50 H 0.01 0.24 0.04 -0.55 8.24 7.98 1ka5A12 VAL 50 HA 0.01 0.05 0.32 -0.75 4.13 3.76 1ka5A12 VAL 50 HB -0.00 -0.02 0.14 -0.04 2.12 2.20 1ka5A12 VAL 50 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.81 1ka5A12 VAL 50 HG23 0.00 0.09 0.05 -0.04 0.95 1.05 1ka5A12 MET 51 H 0.01 0.86 -0.37 -0.55 8.47 8.42 1ka5A12 MET 51 HA 0.02 0.21 0.48 -0.75 4.52 4.47 1ka5A12 MET 51 HB2 0.02 -0.01 -0.12 -0.04 2.15 2.00 1ka5A12 MET 51 HB3 0.03 0.01 -0.09 -0.04 2.03 1.93 1ka5A12 MET 51 HG2 0.02 -0.01 -0.33 -0.04 2.63 2.28 1ka5A12 MET 51 HG3 0.01 -0.04 -0.34 -0.04 2.56 2.15 1ka5A12 MET 51 HE3 0.04 0.03 -0.01 -0.04 2.10 2.12 1ka5A12 SER 52 H 0.02 0.36 -0.22 -0.55 8.46 8.08 1ka5A12 SER 52 HA 0.03 0.05 0.48 -0.75 4.49 4.30 1ka5A12 SER 52 HB2 0.03 0.09 0.20 -0.04 3.95 4.23 1ka5A12 SER 52 HB3 0.03 -0.05 0.19 -0.04 3.93 4.05 1ka5A12 LEU 53 H 0.04 0.09 -1.22 -0.55 8.37 6.73 1ka5A12 LEU 53 HA 0.13 0.11 0.50 -0.75 4.35 4.34 1ka5A12 LEU 53 HB2 0.04 0.07 0.01 -0.04 1.64 1.72 1ka5A12 LEU 53 HB3 0.08 -0.09 0.00 -0.04 1.64 1.60 1ka5A12 LEU 53 HG 0.07 -0.18 -0.31 -0.04 1.64 1.18 1ka5A12 LEU 53 HD13 0.20 -0.00 -0.14 -0.04 0.93 0.94 1ka5A12 LEU 53 HD23 0.06 -0.10 -0.27 -0.04 0.89 0.54 1ka5A12 GLY 54 H 0.06 0.18 -0.67 -0.55 8.43 7.45 1ka5A12 GLY 54 HA2 0.05 0.07 0.22 -0.51 4.01 3.83 1ka5A12 GLY 54 HA3 0.12 0.00 0.26 -0.51 4.01 3.88 1ka5A12 VAL 55 H -0.05 0.18 -0.49 -0.55 8.24 7.33 1ka5A12 VAL 55 HA -0.65 0.10 0.36 -0.75 4.13 3.19 1ka5A12 VAL 55 HB -0.10 0.06 0.09 -0.04 2.12 2.13 1ka5A12 VAL 55 HG13 -0.21 -0.07 0.05 -0.04 0.97 0.71 1ka5A12 VAL 55 HG23 -0.17 -0.02 -0.05 -0.04 0.95 0.66 1ka5A12 GLY 56 H -0.02 1.00 0.41 -0.55 8.43 9.27 1ka5A12 GLY 56 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 1ka5A12 GLY 56 HA3 0.03 0.06 0.30 -0.51 4.01 3.90 1ka5A12 LYS 57 H 0.01 0.09 0.10 -0.55 8.42 8.07 1ka5A12 LYS 57 HA -0.00 0.02 0.35 -0.75 4.32 3.94 1ka5A12 LYS 57 HB2 0.01 0.02 -0.09 -0.04 1.87 1.77 1ka5A12 LYS 57 HB3 0.01 0.02 -0.12 -0.04 1.79 1.66 1ka5A12 LYS 57 HG2 0.01 0.06 -0.26 -0.04 1.46 1.23 1ka5A12 LYS 57 HG3 0.00 -0.17 -1.13 -0.04 1.46 0.12 1ka5A12 LYS 57 HD2 0.01 0.01 -0.11 -0.04 1.69 1.56 1ka5A12 LYS 57 HD3 0.01 0.28 -0.17 -0.04 1.68 1.76 1ka5A12 LYS 57 HE2 0.00 -0.16 -0.12 -0.04 2.99 2.67 1ka5A12 LYS 57 HE3 0.01 0.01 -0.11 -0.04 2.99 2.85 1ka5A12 ASP 58 H 0.02 0.58 0.20 -0.55 8.40 8.65 1ka5A12 ASP 58 HA 0.03 0.03 0.37 -0.75 4.63 4.30 1ka5A12 ASP 58 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.63 1ka5A12 ASP 58 HB3 0.03 0.25 -0.21 -0.04 2.70 2.73 1ka5A12 ALA 59 H 0.03 0.12 -0.69 -0.55 8.40 7.31 1ka5A12 ALA 59 HA 0.15 0.12 0.84 -0.75 4.34 4.70 1ka5A12 ALA 59 HB3 0.12 0.03 -0.08 -0.04 1.41 1.43 1ka5A12 GLU 60 H 0.19 0.18 0.21 -0.55 8.60 8.63 1ka5A12 GLU 60 HA 0.07 0.10 1.17 -0.75 4.29 4.88 1ka5A12 GLU 60 HB2 0.09 -0.09 0.22 -0.04 2.09 2.27 1ka5A12 GLU 60 HB3 0.06 0.10 0.14 -0.04 1.99 2.25 1ka5A12 GLU 60 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.31 1ka5A12 GLU 60 HG3 0.06 -0.01 -0.11 -0.04 2.34 2.24 1ka5A12 ILE 61 H 0.07 0.19 0.13 -0.55 8.25 8.09 1ka5A12 ILE 61 HA 0.18 0.14 1.12 -0.75 4.18 4.86 1ka5A12 ILE 61 HB 0.04 0.07 0.20 -0.04 1.89 2.16 1ka5A12 ILE 61 HG12 -0.03 0.04 -0.11 -0.04 1.49 1.36 1ka5A12 ILE 61 HG13 0.11 -0.11 -0.12 -0.04 1.21 1.05 1ka5A12 ILE 61 HG23 -0.31 0.01 -0.09 -0.04 0.93 0.50 1ka5A12 ILE 61 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.75 1ka5A12 THR 62 H 0.11 1.12 0.51 -0.55 8.28 9.47 1ka5A12 THR 62 HA -0.11 0.24 0.93 -0.75 4.39 4.69 1ka5A12 THR 62 HB 0.12 -0.10 -0.16 -0.04 4.32 4.14 1ka5A12 THR 62 HG23 -0.26 0.02 -0.30 -0.04 1.22 0.65 1ka5A12 ILE 63 H -0.16 0.63 0.38 -0.55 8.25 8.56 1ka5A12 ILE 63 HA 0.18 0.29 1.16 -0.75 4.18 5.06 1ka5A12 ILE 63 HB 0.07 0.05 0.04 -0.04 1.89 2.01 1ka5A12 ILE 63 HG12 0.24 -0.03 -0.03 -0.04 1.49 1.63 1ka5A12 ILE 63 HG13 -0.02 -0.07 0.20 -0.04 1.21 1.27 1ka5A12 ILE 63 HG23 0.12 0.03 -0.22 -0.04 0.93 0.82 1ka5A12 ILE 63 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 1ka5A12 TYR 64 H 0.33 1.25 0.55 -0.55 8.29 9.86 1ka5A12 TYR 64 HA -0.03 0.16 1.11 -0.75 4.56 5.05 1ka5A12 TYR 64 HB2 -0.01 -0.06 0.10 -0.04 3.06 3.05 1ka5A12 TYR 64 HB3 -0.01 0.03 -0.00 -0.04 2.98 2.96 1ka5A12 TYR 64 HD2 -0.01 0.05 -0.26 -0.04 7.15 6.89 1ka5A12 TYR 64 HE2 -0.01 -0.01 -0.23 -0.04 6.85 6.56 1ka5A12 ALA 65 H 0.08 0.64 0.31 -0.55 8.40 8.89 1ka5A12 ALA 65 HA 0.05 0.13 0.42 -0.75 4.34 4.19 1ka5A12 ALA 65 HB3 0.00 -0.05 -0.11 -0.04 1.41 1.21 1ka5A12 ASP 66 H 0.04 0.28 -0.13 -0.55 8.40 8.04 1ka5A12 ASP 66 HA 0.03 0.14 1.00 -0.75 4.63 5.05 1ka5A12 ASP 66 HB2 0.05 0.02 -0.05 -0.04 2.71 2.69 1ka5A12 ASP 66 HB3 0.03 0.02 0.29 -0.04 2.70 3.00 1ka5A12 GLY 67 H 0.03 0.18 0.06 -0.55 8.43 8.16 1ka5A12 GLY 67 HA2 0.03 0.29 0.56 -0.51 4.01 4.38 1ka5A12 GLY 67 HA3 0.04 -0.13 0.49 -0.51 4.01 3.90 1ka5A12 SER 68 H 0.04 0.13 0.22 -0.55 8.46 8.30 1ka5A12 SER 68 HA 0.03 0.29 0.88 -0.75 4.49 4.94 1ka5A12 SER 68 HB2 0.02 0.05 0.08 -0.04 3.95 4.07 1ka5A12 SER 68 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1ka5A12 ASP 69 H 0.08 -0.04 0.13 -0.55 8.40 8.02 1ka5A12 ASP 69 HA 0.08 0.33 0.89 -0.75 4.63 5.18 1ka5A12 ASP 69 HB2 0.23 -0.07 0.03 -0.04 2.71 2.86 1ka5A12 ASP 69 HB3 0.31 0.03 0.10 -0.04 2.70 3.10 1ka5A12 GLU 70 H 0.06 0.03 -0.42 -0.55 8.60 7.73 1ka5A12 GLU 70 HA 0.03 0.06 0.19 -0.75 4.29 3.82 1ka5A12 GLU 70 HB2 0.02 0.24 -0.16 -0.04 2.09 2.15 1ka5A12 GLU 70 HB3 0.03 -0.17 -0.40 -0.04 1.99 1.41 1ka5A12 GLU 70 HG2 0.04 0.01 -0.40 -0.04 2.34 1.94 1ka5A12 GLU 70 HG3 0.03 -0.11 -0.19 -0.04 2.34 2.04 1ka5A12 SER 71 H 0.03 0.17 -0.24 -0.55 8.46 7.87 1ka5A12 SER 71 HA 0.01 0.09 0.32 -0.75 4.49 4.15 1ka5A12 SER 71 HB2 0.03 -0.00 0.04 -0.04 3.95 3.98 1ka5A12 SER 71 HB3 0.03 0.08 -0.10 -0.04 3.93 3.90 1ka5A12 ASP 72 H 0.09 0.04 -0.31 -0.55 8.40 7.67 1ka5A12 ASP 72 HA 0.13 0.04 0.37 -0.75 4.63 4.42 1ka5A12 ASP 72 HB2 0.15 -0.12 0.19 -0.04 2.71 2.90 1ka5A12 ASP 72 HB3 0.43 0.04 -0.04 -0.04 2.70 3.09 1ka5A12 ALA 73 H 0.07 0.70 -0.21 -0.55 8.40 8.41 1ka5A12 ALA 73 HA -1.26 0.12 0.47 -0.75 4.34 2.92 1ka5A12 ALA 73 HB3 -0.22 -0.00 0.00 -0.04 1.41 1.15 1ka5A12 ILE 74 H -0.04 0.51 -0.11 -0.55 8.25 8.06 1ka5A12 ILE 74 HA -0.03 0.02 0.41 -0.75 4.18 3.82 1ka5A12 ILE 74 HB -0.02 0.03 0.03 -0.04 1.89 1.89 1ka5A12 ILE 74 HG12 -0.03 -0.01 -0.22 -0.04 1.49 1.19 1ka5A12 ILE 74 HG13 -0.01 -0.03 -0.12 -0.04 1.21 1.01 1ka5A12 ILE 74 HG23 0.01 0.04 -0.17 -0.04 0.93 0.76 1ka5A12 ILE 74 HD13 -0.06 -0.01 -0.37 -0.04 0.88 0.40 1ka5A12 GLN 75 H 0.01 0.49 -0.25 -0.55 8.47 8.18 1ka5A12 GLN 75 HA 0.03 0.03 0.41 -0.75 4.36 4.08 1ka5A12 GLN 75 HB2 0.08 0.11 0.13 -0.04 2.15 2.43 1ka5A12 GLN 75 HB3 0.05 -0.02 0.00 -0.04 2.02 2.01 1ka5A12 GLN 75 HG2 0.04 0.14 -0.02 -0.04 2.40 2.51 1ka5A12 GLN 75 HG3 0.04 -0.04 -0.03 -0.04 2.39 2.32 1ka5A12 GLN 75 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1ka5A12 GLN 75 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 1ka5A12 ALA 76 H -0.06 0.32 -0.42 -0.55 8.40 7.69 1ka5A12 ALA 76 HA 0.05 0.07 0.52 -0.75 4.34 4.22 1ka5A12 ALA 76 HB3 -0.03 0.07 0.07 -0.04 1.41 1.48 1ka5A12 ILE 77 H -0.11 0.51 -0.18 -0.55 8.25 7.91 1ka5A12 ILE 77 HA -0.08 0.03 0.36 -0.75 4.18 3.73 1ka5A12 ILE 77 HB -0.02 0.12 0.20 -0.04 1.89 2.16 1ka5A12 ILE 77 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.31 1ka5A12 ILE 77 HG13 -0.08 -0.01 -0.02 -0.04 1.21 1.06 1ka5A12 ILE 77 HG23 0.11 -0.04 -0.17 -0.04 0.93 0.79 1ka5A12 ILE 77 HD13 -0.15 -0.00 -0.13 -0.04 0.88 0.56 1ka5A12 SER 78 H -0.00 0.54 -0.02 -0.55 8.46 8.43 1ka5A12 SER 78 HA -0.59 -0.04 0.26 -0.75 4.49 3.36 1ka5A12 SER 78 HB2 0.07 0.20 0.11 -0.04 3.95 4.28 1ka5A12 SER 78 HB3 -0.05 0.06 -0.10 -0.04 3.93 3.80 1ka5A12 ASP 79 H -0.06 0.20 -1.06 -0.55 8.40 6.94 1ka5A12 ASP 79 HA -0.05 0.02 0.40 -0.75 4.63 4.25 1ka5A12 ASP 79 HB2 -0.01 0.21 0.15 -0.04 2.71 3.02 1ka5A12 ASP 79 HB3 -0.01 0.23 0.16 -0.04 2.70 3.03 1ka5A12 VAL 80 H -0.07 0.71 0.19 -0.55 8.24 8.53 1ka5A12 VAL 80 HA -0.05 0.02 0.44 -0.75 4.13 3.79 1ka5A12 VAL 80 HB -0.07 0.03 0.12 -0.04 2.12 2.16 1ka5A12 VAL 80 HG13 -0.05 -0.05 -0.21 -0.04 0.97 0.62 1ka5A12 VAL 80 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 1ka5A12 LEU 81 H -0.15 0.83 -0.19 -0.55 8.37 8.31 1ka5A12 LEU 81 HA -0.13 -0.03 0.39 -0.75 4.35 3.82 1ka5A12 LEU 81 HB2 -0.40 0.11 0.00 -0.04 1.64 1.32 1ka5A12 LEU 81 HB3 -0.28 -0.08 -0.09 -0.04 1.64 1.16 1ka5A12 LEU 81 HG -0.16 0.04 -0.19 -0.04 1.64 1.29 1ka5A12 LEU 81 HD13 -0.43 -0.01 -0.24 -0.04 0.93 0.21 1ka5A12 LEU 81 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 1ka5A12 SER 82 H -0.15 0.75 -0.09 -0.55 8.46 8.42 1ka5A12 SER 82 HA -0.08 -0.01 0.49 -0.75 4.49 4.14 1ka5A12 SER 82 HB2 -0.08 0.13 0.15 -0.04 3.95 4.11 1ka5A12 SER 82 HB3 -0.05 -0.01 0.03 -0.04 3.93 3.85 1ka5A12 LYS 83 H -0.07 0.58 -0.27 -0.55 8.42 8.11 1ka5A12 LYS 83 HA -0.03 -0.00 0.38 -0.75 4.32 3.91 1ka5A12 LYS 83 HB2 -0.04 -0.07 0.29 -0.04 1.87 2.01 1ka5A12 LYS 83 HB3 -0.03 -0.09 -0.00 -0.04 1.79 1.63 1ka5A12 LYS 83 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.36 1ka5A12 LYS 83 HG3 -0.02 -0.10 -0.29 -0.04 1.46 1.01 1ka5A12 LYS 83 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1ka5A12 LYS 83 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1ka5A12 LYS 83 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1ka5A12 LYS 83 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1ka5A12 GLU 84 H -0.06 0.34 -0.31 -0.55 8.60 8.03 1ka5A12 GLU 84 HA -0.03 0.11 0.61 -0.75 4.29 4.23 1ka5A12 GLU 84 HB2 -0.06 -0.14 0.09 -0.04 2.09 1.94 1ka5A12 GLU 84 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.87 1ka5A12 GLU 84 HG2 -0.05 0.01 0.06 -0.04 2.34 2.31 1ka5A12 GLU 84 HG3 -0.08 0.07 0.11 -0.04 2.34 2.40 1ka5A12 GLY 85 H -0.05 0.40 0.10 -0.55 8.43 8.34 1ka5A12 GLY 85 HA2 -0.03 0.13 0.35 -0.51 4.01 3.96 1ka5A12 GLY 85 HA3 -0.02 0.19 0.83 -0.51 4.01 4.51 1ka5A12 LEU 86 H -0.06 0.32 0.24 -0.55 8.37 8.33 1ka5A12 LEU 86 HA -0.01 0.03 0.57 -0.75 4.35 4.19 1ka5A12 LEU 86 HB2 -0.07 0.06 0.11 -0.04 1.64 1.69 1ka5A12 LEU 86 HB3 -0.04 -0.07 0.16 -0.04 1.64 1.65 1ka5A12 LEU 86 HG -0.05 0.04 -0.06 -0.04 1.64 1.53 1ka5A12 LEU 86 HD13 -0.12 -0.01 0.02 -0.04 0.93 0.78 1ka5A12 LEU 86 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 1ka5A12 THR 87 H -0.06 0.21 -0.18 -0.55 8.28 7.70 1ka5A12 THR 87 HA -0.02 0.30 0.93 -0.75 4.39 4.85 1ka5A12 THR 87 HB -0.02 -0.01 0.19 -0.04 4.32 4.44 1ka5A12 THR 87 HG23 -0.10 -0.00 -0.33 -0.04 1.22 0.75 1ka5A12 LYS 88 H 0.00 0.20 0.05 -0.55 8.42 8.12 1ka5A12 LYS 88 HA 0.00 0.05 0.17 -0.75 4.32 3.79 1ka5A12 LYS 88 HB2 -0.03 0.01 -0.29 -0.04 1.87 1.52 1ka5A12 LYS 88 HB3 -0.01 0.06 0.06 -0.04 1.79 1.86 1ka5A12 LYS 88 HG2 0.02 0.02 0.05 -0.04 1.46 1.50 1ka5A12 LYS 88 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 1ka5A12 LYS 88 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1ka5A12 LYS 88 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1ka5A12 LYS 88 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1ka5A12 LYS 88 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98