============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 30 0.840 0.037 7.842 -11.362 -99.200 -91.000 TYR 35 0.840 -10.364 6.712 -17.739 -99.200 -91.000 PHE 40 1.000 -12.675 -7.325 -26.708 -99.200 -91.000 HIS 87 0.900 -20.210 -0.783 -7.906 -99.200 -91.000 TYR 88 0.840 -21.714 2.383 -15.356 -99.200 -91.000 PHE 102 1.000 -9.951 6.246 -22.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpkA1 LEU 14 HA -0.02 -0.04 0.10 -0.75 4.35 3.64 3hpkA1 LEU 14 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 3hpkA1 LEU 14 HB3 -0.02 -0.00 0.09 -0.04 1.64 1.66 3hpkA1 LEU 14 HG -0.06 -0.01 0.02 -0.04 1.64 1.55 3hpkA1 LEU 14 HD13 -0.11 0.00 0.00 -0.04 0.93 0.79 3hpkA1 LEU 14 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.75 3hpkA1 GLY 15 H 0.00 0.16 0.02 -0.55 8.43 8.06 3hpkA1 GLY 15 HA2 0.02 0.12 0.75 -0.51 4.01 4.39 3hpkA1 GLY 15 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 3hpkA1 ILE 16 H 0.03 0.32 -0.06 -0.55 8.25 7.99 3hpkA1 ILE 16 HA 0.02 0.23 0.87 -0.75 4.18 4.56 3hpkA1 ILE 16 HB 0.05 -0.00 -0.02 -0.04 1.89 1.87 3hpkA1 ILE 16 HG12 0.02 0.01 -0.22 -0.04 1.49 1.26 3hpkA1 ILE 16 HG13 0.02 -0.15 -0.70 -0.04 1.21 0.34 3hpkA1 ILE 16 HG23 0.04 0.07 -0.28 -0.04 0.93 0.71 3hpkA1 ILE 16 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 3hpkA1 PRO 17 HA 0.03 0.05 0.54 -0.51 4.44 4.55 3hpkA1 PRO 17 HB2 0.02 0.05 -0.00 -0.04 2.28 2.31 3hpkA1 PRO 17 HB3 0.02 0.01 0.12 -0.04 2.02 2.14 3hpkA1 PRO 17 HG2 0.02 0.03 0.13 -0.04 2.03 2.18 3hpkA1 PRO 17 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 3hpkA1 PRO 17 HD2 0.02 0.16 0.29 -0.04 3.68 4.12 3hpkA1 PRO 17 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 3hpkA1 THR 18 H 0.03 0.18 0.24 -0.55 8.28 8.18 3hpkA1 THR 18 HA 0.05 0.42 1.01 -0.75 4.39 5.12 3hpkA1 THR 18 HB 0.05 -0.08 -0.07 -0.04 4.32 4.18 3hpkA1 THR 18 HG23 0.08 0.03 -0.26 -0.04 1.22 1.02 3hpkA1 VAL 19 H 0.05 0.39 0.27 -0.55 8.24 8.40 3hpkA1 VAL 19 HA 0.01 0.19 0.78 -0.75 4.13 4.36 3hpkA1 VAL 19 HB 0.01 0.11 0.00 -0.04 2.12 2.20 3hpkA1 VAL 19 HG13 0.02 0.00 -0.02 -0.04 0.97 0.93 3hpkA1 VAL 19 HG23 0.05 -0.02 0.00 -0.04 0.95 0.94 3hpkA1 PRO 20 HA -0.11 0.23 0.73 -0.51 4.44 4.79 3hpkA1 PRO 20 HB2 -0.07 0.01 -0.00 -0.04 2.28 2.18 3hpkA1 PRO 20 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 3hpkA1 PRO 20 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 3hpkA1 PRO 20 HG3 -0.02 0.03 0.06 -0.04 2.03 2.05 3hpkA1 PRO 20 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 3hpkA1 PRO 20 HD3 -0.01 0.16 0.22 -0.04 3.65 3.97 3hpkA1 GLY 21 H -0.52 0.67 0.49 -0.55 8.43 8.53 3hpkA1 GLY 21 HA2 -0.26 0.09 0.49 -0.51 4.01 3.82 3hpkA1 GLY 21 HA3 -0.62 0.05 0.38 -0.51 4.01 3.31 3hpkA1 LYS 22 H -0.21 0.32 0.22 -0.55 8.42 8.19 3hpkA1 LYS 22 HA -0.21 0.28 0.75 -0.75 4.32 4.39 3hpkA1 LYS 22 HB2 -0.51 -0.02 -0.09 -0.04 1.87 1.21 3hpkA1 LYS 22 HB3 -0.34 0.00 -0.12 -0.04 1.79 1.30 3hpkA1 LYS 22 HG2 -0.11 -0.02 -0.07 -0.04 1.46 1.21 3hpkA1 LYS 22 HG3 -0.11 0.01 -0.21 -0.04 1.46 1.11 3hpkA1 LYS 22 HD2 -0.28 -0.04 -0.16 -0.04 1.69 1.16 3hpkA1 LYS 22 HD3 -0.01 0.01 -0.13 -0.04 1.68 1.51 3hpkA1 LYS 22 HE2 -0.05 -0.01 -0.12 -0.04 2.99 2.76 3hpkA1 LYS 22 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.86 3hpkA1 VAL 23 H 0.03 0.58 0.30 -0.55 8.24 8.60 3hpkA1 VAL 23 HA 0.02 0.14 0.70 -0.75 4.13 4.24 3hpkA1 VAL 23 HB 0.12 0.07 -0.08 -0.04 2.12 2.18 3hpkA1 VAL 23 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 3hpkA1 VAL 23 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 3hpkA1 THR 24 H -0.01 0.21 0.12 -0.55 8.28 8.06 3hpkA1 THR 24 HA -0.02 0.23 0.97 -0.75 4.39 4.81 3hpkA1 THR 24 HB -0.01 0.01 0.11 -0.04 4.32 4.39 3hpkA1 THR 24 HG23 -0.01 -0.00 -0.24 -0.04 1.22 0.93 3hpkA1 LEU 25 H -0.01 0.76 0.33 -0.55 8.37 8.91 3hpkA1 LEU 25 HA -0.00 0.15 0.93 -0.75 4.35 4.67 3hpkA1 LEU 25 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 3hpkA1 LEU 25 HB3 -0.00 0.07 -0.01 -0.04 1.64 1.66 3hpkA1 LEU 25 HG -0.00 -0.04 -0.31 -0.04 1.64 1.24 3hpkA1 LEU 25 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.77 3hpkA1 LEU 25 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.70 3hpkA1 GLN 26 H -0.00 0.12 0.17 -0.55 8.47 8.21 3hpkA1 GLN 26 HA -0.00 0.18 0.88 -0.75 4.36 4.66 3hpkA1 GLN 26 HB2 -0.00 -0.07 0.10 -0.04 2.15 2.14 3hpkA1 GLN 26 HB3 -0.00 0.16 0.13 -0.04 2.02 2.27 3hpkA1 GLN 26 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.38 3hpkA1 GLN 26 HG3 -0.00 -0.00 0.05 -0.04 2.39 2.39 3hpkA1 GLN 26 HE21 -0.00 -0.01 -0.14 -0.04 6.97 6.77 3hpkA1 GLN 26 HE22 -0.00 -0.00 -0.15 -0.04 7.69 7.49 3hpkA1 LYS 27 H -0.00 0.68 0.12 -0.55 8.42 8.66 3hpkA1 LYS 27 HA -0.01 0.06 0.50 -0.75 4.32 4.12 3hpkA1 LYS 27 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.85 3hpkA1 LYS 27 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.68 3hpkA1 LYS 27 HG2 -0.00 -0.05 -0.53 -0.04 1.46 0.83 3hpkA1 LYS 27 HG3 -0.00 0.07 -0.11 -0.04 1.46 1.37 3hpkA1 LYS 27 HD2 -0.01 -0.07 -0.40 -0.04 1.69 1.18 3hpkA1 LYS 27 HD3 -0.00 -0.07 -0.36 -0.04 1.68 1.21 3hpkA1 LYS 27 HE2 -0.00 -0.18 -0.18 -0.04 2.99 2.59 3hpkA1 LYS 27 HE3 -0.00 -0.03 -0.26 -0.04 2.99 2.65 3hpkA1 ASP 28 H -0.01 0.52 0.28 -0.55 8.40 8.64 3hpkA1 ASP 28 HA -0.01 0.20 0.71 -0.75 4.63 4.78 3hpkA1 ASP 28 HB2 -0.01 -0.03 0.23 -0.04 2.71 2.85 3hpkA1 ASP 28 HB3 -0.01 0.12 0.18 -0.04 2.70 2.95 3hpkA1 ALA 29 H -0.01 0.18 0.17 -0.55 8.40 8.19 3hpkA1 ALA 29 HA -0.01 0.14 0.38 -0.75 4.34 4.09 3hpkA1 ALA 29 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 3hpkA1 GLN 30 H -0.02 -0.01 -0.35 -0.55 8.47 7.54 3hpkA1 GLN 30 HA -0.02 0.23 0.67 -0.75 4.36 4.48 3hpkA1 GLN 30 HB2 -0.03 -0.08 0.01 -0.04 2.15 2.01 3hpkA1 GLN 30 HB3 -0.04 0.05 0.09 -0.04 2.02 2.09 3hpkA1 GLN 30 HG2 -0.03 0.02 -0.01 -0.04 2.40 2.33 3hpkA1 GLN 30 HG3 -0.02 0.08 -0.03 -0.04 2.39 2.37 3hpkA1 GLN 30 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 3hpkA1 GLN 30 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 3hpkA1 ASN 31 H -0.02 0.52 -0.44 -0.55 8.53 8.05 3hpkA1 ASN 31 HA -0.01 0.05 0.25 -0.75 4.76 4.30 3hpkA1 ASN 31 HB2 -0.01 -0.01 -0.13 -0.04 2.88 2.68 3hpkA1 ASN 31 HB3 -0.02 0.13 0.17 -0.04 2.79 3.03 3hpkA1 ASN 31 HD21 -0.01 0.65 0.21 -0.04 7.03 7.85 3hpkA1 ASN 31 HD22 -0.01 -0.10 0.10 -0.04 7.74 7.69 3hpkA1 LEU 32 H -0.02 -0.01 -0.12 -0.55 8.37 7.67 3hpkA1 LEU 32 HA -0.03 0.15 0.91 -0.75 4.35 4.62 3hpkA1 LEU 32 HB2 -0.05 -0.09 -0.02 -0.04 1.64 1.45 3hpkA1 LEU 32 HB3 -0.06 -0.04 -0.10 -0.04 1.64 1.41 3hpkA1 LEU 32 HG -0.07 0.13 -0.20 -0.04 1.64 1.46 3hpkA1 LEU 32 HD13 -0.14 -0.00 -0.08 -0.04 0.93 0.66 3hpkA1 LEU 32 HD23 -0.09 0.05 -0.06 -0.04 0.89 0.75 3hpkA1 ILE 33 H -0.01 0.02 0.16 -0.55 8.25 7.87 3hpkA1 ILE 33 HA -0.00 0.30 0.99 -0.75 4.18 4.71 3hpkA1 ILE 33 HB 0.00 -0.03 0.01 -0.04 1.89 1.84 3hpkA1 ILE 33 HG12 0.00 -0.01 0.05 -0.04 1.49 1.50 3hpkA1 ILE 33 HG13 0.01 -0.08 0.02 -0.04 1.21 1.13 3hpkA1 ILE 33 HG23 -0.00 0.06 -0.18 -0.04 0.93 0.77 3hpkA1 ILE 33 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 3hpkA1 GLY 34 H -0.00 0.38 0.15 -0.55 8.43 8.41 3hpkA1 GLY 34 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 3hpkA1 GLY 34 HA3 0.07 0.06 0.69 -0.51 4.01 4.32 3hpkA1 ILE 35 H 0.07 0.24 0.18 -0.55 8.25 8.19 3hpkA1 ILE 35 HA 0.22 0.31 1.02 -0.75 4.18 4.97 3hpkA1 ILE 35 HB 0.03 0.09 0.06 -0.04 1.89 2.03 3hpkA1 ILE 35 HG12 0.03 -0.12 -0.02 -0.04 1.49 1.34 3hpkA1 ILE 35 HG13 0.04 0.00 -0.27 -0.04 1.21 0.94 3hpkA1 ILE 35 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.67 3hpkA1 ILE 35 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 3hpkA1 SER 36 H 0.13 0.62 0.33 -0.55 8.46 9.00 3hpkA1 SER 36 HA 0.13 0.30 0.83 -0.75 4.49 5.00 3hpkA1 SER 36 HB2 0.08 -0.07 0.06 -0.04 3.95 3.97 3hpkA1 SER 36 HB3 0.10 0.06 -0.20 -0.04 3.93 3.84 3hpkA1 ILE 37 H 0.04 0.54 0.28 -0.55 8.25 8.57 3hpkA1 ILE 37 HA -0.01 0.32 1.09 -0.75 4.18 4.83 3hpkA1 ILE 37 HB -0.02 0.03 -0.01 -0.04 1.89 1.85 3hpkA1 ILE 37 HG12 0.02 0.11 0.10 -0.04 1.49 1.67 3hpkA1 ILE 37 HG13 0.01 -0.08 0.06 -0.04 1.21 1.16 3hpkA1 ILE 37 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 3hpkA1 ILE 37 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 3hpkA1 GLY 38 H 0.01 0.69 0.39 -0.55 8.43 8.97 3hpkA1 GLY 38 HA2 0.03 -0.07 0.43 -0.51 4.01 3.89 3hpkA1 GLY 38 HA3 0.05 0.34 0.84 -0.51 4.01 4.73 3hpkA1 GLY 39 H 0.10 0.64 0.38 -0.55 8.43 9.00 3hpkA1 GLY 39 HA2 0.30 0.02 0.38 -0.51 4.01 4.20 3hpkA1 GLY 39 HA3 0.21 0.09 0.54 -0.51 4.01 4.33 3hpkA1 GLY 40 H 0.11 0.10 0.13 -0.55 8.43 8.22 3hpkA1 GLY 40 HA2 0.04 0.12 0.38 -0.51 4.01 4.03 3hpkA1 GLY 40 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 3hpkA1 ALA 41 H 0.02 0.12 0.19 -0.55 8.40 8.19 3hpkA1 ALA 41 HA 0.04 0.09 0.61 -0.75 4.34 4.32 3hpkA1 ALA 41 HB3 0.02 0.00 0.13 -0.04 1.41 1.53 3hpkA1 GLN 42 H 0.03 -0.03 -0.06 -0.55 8.47 7.87 3hpkA1 GLN 42 HA 0.07 0.02 0.44 -0.75 4.36 4.13 3hpkA1 GLN 42 HB2 0.04 -0.01 0.02 -0.04 2.15 2.16 3hpkA1 GLN 42 HB3 0.07 0.06 0.06 -0.04 2.02 2.17 3hpkA1 GLN 42 HG2 0.04 -0.00 0.04 -0.04 2.40 2.44 3hpkA1 GLN 42 HG3 0.02 -0.06 0.05 -0.04 2.39 2.37 3hpkA1 GLN 42 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3hpkA1 GLN 42 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 3hpkA1 TYR 43 H 0.19 0.03 0.13 -0.55 8.29 8.09 3hpkA1 TYR 43 HA 0.03 0.06 0.42 -0.75 4.56 4.32 3hpkA1 TYR 43 HB2 0.02 -0.01 0.13 -0.04 3.06 3.16 3hpkA1 TYR 43 HB3 0.02 -0.03 0.09 -0.04 2.98 3.02 3hpkA1 TYR 43 HD2 0.02 -0.00 -0.11 -0.04 7.15 7.02 3hpkA1 TYR 43 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 3hpkA1 CYS 44 H -0.47 0.27 0.18 -0.55 8.50 7.93 3hpkA1 CYS 44 HA -0.15 0.11 0.47 -0.75 4.58 4.26 3hpkA1 CYS 44 HB2 0.01 0.08 -0.06 -0.04 2.97 2.96 3hpkA1 CYS 44 HB3 -0.01 0.09 0.13 -0.04 2.97 3.14 3hpkA1 PRO 45 HA -0.21 0.11 0.63 -0.51 4.44 4.45 3hpkA1 PRO 45 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 3hpkA1 PRO 45 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 3hpkA1 PRO 45 HG2 0.02 0.04 -0.01 -0.04 2.03 2.05 3hpkA1 PRO 45 HG3 0.08 0.04 0.04 -0.04 2.03 2.14 3hpkA1 PRO 45 HD2 -0.00 0.13 0.19 -0.04 3.68 3.95 3hpkA1 PRO 45 HD3 -0.02 0.13 0.06 -0.04 3.65 3.78 3hpkA1 CYS 46 H -0.03 0.08 -0.31 -0.55 8.50 7.69 3hpkA1 CYS 46 HA -0.12 0.17 0.88 -0.75 4.58 4.75 3hpkA1 CYS 46 HB2 0.10 0.00 -0.01 -0.04 2.97 3.03 3hpkA1 CYS 46 HB3 -0.31 0.03 0.03 -0.04 2.97 2.68 3hpkA1 LEU 47 H -0.34 0.25 0.21 -0.55 8.37 7.94 3hpkA1 LEU 47 HA -0.09 0.27 0.95 -0.75 4.35 4.72 3hpkA1 LEU 47 HB2 -0.10 0.03 -0.11 -0.04 1.64 1.42 3hpkA1 LEU 47 HB3 -0.14 0.05 0.08 -0.04 1.64 1.59 3hpkA1 LEU 47 HG -0.06 -0.05 0.00 -0.04 1.64 1.50 3hpkA1 LEU 47 HD13 -0.01 0.04 0.01 -0.04 0.93 0.93 3hpkA1 LEU 47 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 3hpkA1 TYR 48 H 0.01 0.66 0.43 -0.55 8.29 8.83 3hpkA1 TYR 48 HA -0.16 0.13 1.14 -0.75 4.56 4.91 3hpkA1 TYR 48 HB2 -0.46 0.04 0.01 -0.04 3.06 2.61 3hpkA1 TYR 48 HB3 -0.81 0.07 -0.10 -0.04 2.98 2.10 3hpkA1 TYR 48 HD2 -0.07 0.13 -0.23 -0.04 7.15 6.94 3hpkA1 TYR 48 HE2 0.05 0.01 -0.13 -0.04 6.85 6.74 3hpkA1 ILE 49 H -0.10 0.75 0.30 -0.55 8.25 8.64 3hpkA1 ILE 49 HA -0.06 0.17 0.90 -0.75 4.18 4.43 3hpkA1 ILE 49 HB -0.10 0.09 0.14 -0.04 1.89 1.98 3hpkA1 ILE 49 HG12 -0.04 -0.03 -0.08 -0.04 1.49 1.30 3hpkA1 ILE 49 HG13 -0.06 -0.02 -0.05 -0.04 1.21 1.04 3hpkA1 ILE 49 HG23 -0.06 -0.04 -0.28 -0.04 0.93 0.52 3hpkA1 ILE 49 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.60 3hpkA1 VAL 50 H -0.04 0.80 0.33 -0.55 8.24 8.78 3hpkA1 VAL 50 HA -0.08 0.12 0.50 -0.75 4.13 3.92 3hpkA1 VAL 50 HB 0.02 -0.08 -0.25 -0.04 2.12 1.77 3hpkA1 VAL 50 HG13 0.05 0.06 -0.25 -0.04 0.97 0.79 3hpkA1 VAL 50 HG23 0.07 0.04 -0.28 -0.04 0.95 0.74 3hpkA1 GLN 51 H -0.05 0.20 0.14 -0.55 8.47 8.21 3hpkA1 GLN 51 HA -0.15 0.13 0.55 -0.75 4.36 4.14 3hpkA1 GLN 51 HB2 -0.18 0.20 -0.27 -0.04 2.15 1.86 3hpkA1 GLN 51 HB3 -0.30 -0.13 -0.09 -0.04 2.02 1.45 3hpkA1 GLN 51 HG2 -1.02 -0.05 -0.43 -0.04 2.40 0.85 3hpkA1 GLN 51 HG3 -0.38 0.06 -0.02 -0.04 2.39 2.01 3hpkA1 GLN 51 HE21 -0.23 -0.00 -0.07 -0.04 6.97 6.62 3hpkA1 GLN 51 HE22 -0.55 0.01 -0.10 -0.04 7.69 7.01 3hpkA1 VAL 52 H -0.16 0.22 0.07 -0.55 8.24 7.82 3hpkA1 VAL 52 HA -0.01 0.23 0.94 -0.75 4.13 4.54 3hpkA1 VAL 52 HB -0.06 -0.01 0.05 -0.04 2.12 2.06 3hpkA1 VAL 52 HG13 -0.00 0.05 -0.23 -0.04 0.97 0.74 3hpkA1 VAL 52 HG23 -0.06 0.02 -0.28 -0.04 0.95 0.59 3hpkA1 PHE 53 H 0.28 0.65 0.16 -0.55 8.34 8.88 3hpkA1 PHE 53 HA -0.01 0.08 0.59 -0.75 4.62 4.53 3hpkA1 PHE 53 HB2 -0.01 -0.04 0.06 -0.04 3.15 3.12 3hpkA1 PHE 53 HB3 -0.01 0.06 -0.03 -0.04 3.06 3.05 3hpkA1 PHE 53 HD2 -0.01 0.07 -0.27 -0.04 7.28 7.04 3hpkA1 PHE 53 HE2 -0.00 -0.01 -0.26 -0.04 7.38 7.07 3hpkA1 PHE 53 HZ 0.00 0.02 -0.15 -0.04 7.32 7.15 3hpkA1 ASP 54 H 0.09 0.12 0.16 -0.55 8.40 8.22 3hpkA1 ASP 54 HA 0.03 0.03 0.37 -0.75 4.63 4.31 3hpkA1 ASP 54 HB2 0.05 -0.01 0.11 -0.04 2.71 2.83 3hpkA1 ASP 54 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 3hpkA1 ASN 55 H 0.02 0.14 0.15 -0.55 8.53 8.30 3hpkA1 ASN 55 HA 0.02 0.03 0.32 -0.75 4.76 4.37 3hpkA1 ASN 55 HB2 0.02 0.16 -0.26 -0.04 2.88 2.76 3hpkA1 ASN 55 HB3 0.01 -0.00 0.14 -0.04 2.79 2.90 3hpkA1 ASN 55 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 3hpkA1 ASN 55 HD22 0.01 0.03 0.05 -0.04 7.74 7.78 3hpkA1 THR 56 H 0.04 0.17 -0.35 -0.55 8.28 7.60 3hpkA1 THR 56 HA 0.01 0.17 0.67 -0.75 4.39 4.49 3hpkA1 THR 56 HB 0.02 0.03 -0.12 -0.04 4.32 4.21 3hpkA1 THR 56 HG23 0.04 0.05 -0.16 -0.04 1.22 1.11 3hpkA1 PRO 57 HA 0.00 0.03 0.48 -0.51 4.44 4.44 3hpkA1 PRO 57 HB2 0.00 0.00 0.22 -0.04 2.28 2.46 3hpkA1 PRO 57 HB3 -0.00 -0.02 0.19 -0.04 2.02 2.15 3hpkA1 PRO 57 HG2 -0.00 0.17 0.26 -0.04 2.03 2.42 3hpkA1 PRO 57 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 3hpkA1 PRO 57 HD2 0.00 0.07 0.03 -0.04 3.68 3.74 3hpkA1 PRO 57 HD3 0.00 0.08 0.19 -0.04 3.65 3.88 3hpkA1 ALA 58 H 0.01 0.74 -0.01 -0.55 8.40 8.61 3hpkA1 ALA 58 HA -0.01 -0.01 0.34 -0.75 4.34 3.90 3hpkA1 ALA 58 HB3 0.01 -0.00 -0.13 -0.04 1.41 1.25 3hpkA1 ALA 59 H 0.02 0.15 -0.19 -0.55 8.40 7.83 3hpkA1 ALA 59 HA -0.01 0.09 0.42 -0.75 4.34 4.09 3hpkA1 ALA 59 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 3hpkA1 LEU 60 H 0.00 0.51 -0.11 -0.55 8.37 8.23 3hpkA1 LEU 60 HA -0.00 0.02 0.33 -0.75 4.35 3.95 3hpkA1 LEU 60 HB2 0.00 0.05 0.04 -0.04 1.64 1.70 3hpkA1 LEU 60 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 3hpkA1 LEU 60 HG 0.01 -0.08 -0.09 -0.04 1.64 1.43 3hpkA1 LEU 60 HD13 0.00 0.01 -0.18 -0.04 0.93 0.72 3hpkA1 LEU 60 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 3hpkA1 ASP 61 H -0.01 0.46 -0.15 -0.55 8.40 8.16 3hpkA1 ASP 61 HA -0.01 0.03 0.51 -0.75 4.63 4.41 3hpkA1 ASP 61 HB2 -0.01 0.03 0.13 -0.04 2.71 2.83 3hpkA1 ASP 61 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 3hpkA1 GLY 62 H -0.02 0.42 -0.14 -0.55 8.43 8.14 3hpkA1 GLY 62 HA2 -0.03 0.09 0.26 -0.51 4.01 3.82 3hpkA1 GLY 62 HA3 -0.02 0.10 0.23 -0.51 4.01 3.81 3hpkA1 THR 63 H -0.04 0.01 -0.36 -0.55 8.28 7.33 3hpkA1 THR 63 HA -0.05 0.10 0.40 -0.75 4.39 4.09 3hpkA1 THR 63 HB -0.10 -0.10 0.02 -0.04 4.32 4.10 3hpkA1 THR 63 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 3hpkA1 VAL 64 H -0.14 0.02 -0.07 -0.55 8.24 7.51 3hpkA1 VAL 64 HA -0.33 0.14 0.42 -0.75 4.13 3.61 3hpkA1 VAL 64 HB -0.20 0.01 -0.05 -0.04 2.12 1.83 3hpkA1 VAL 64 HG13 -0.45 -0.01 -0.15 -0.04 0.97 0.33 3hpkA1 VAL 64 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.63 3hpkA1 ALA 65 H -0.14 0.21 0.13 -0.55 8.40 8.05 3hpkA1 ALA 65 HA -0.07 0.09 0.57 -0.75 4.34 4.18 3hpkA1 ALA 65 HB3 -0.05 0.05 -0.07 -0.04 1.41 1.30 3hpkA1 ALA 66 H -0.05 0.10 0.01 -0.55 8.40 7.91 3hpkA1 ALA 66 HA -0.09 0.11 0.24 -0.75 4.34 3.85 3hpkA1 ALA 66 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 3hpkA1 GLY 67 H -0.27 0.81 0.28 -0.55 8.43 8.70 3hpkA1 GLY 67 HA2 -0.37 0.01 0.31 -0.51 4.01 3.45 3hpkA1 GLY 67 HA3 0.07 0.08 0.63 -0.51 4.01 4.28 3hpkA1 ASP 68 H -0.06 0.42 -0.20 -0.55 8.40 8.02 3hpkA1 ASP 68 HA 0.06 0.06 0.76 -0.75 4.63 4.75 3hpkA1 ASP 68 HB2 -0.08 0.03 0.15 -0.04 2.71 2.77 3hpkA1 ASP 68 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.65 3hpkA1 GLU 69 H 0.08 0.45 0.34 -0.55 8.60 8.92 3hpkA1 GLU 69 HA -0.35 0.19 0.90 -0.75 4.29 4.28 3hpkA1 GLU 69 HB2 0.00 0.05 0.11 -0.04 2.09 2.22 3hpkA1 GLU 69 HB3 -0.03 -0.17 0.19 -0.04 1.99 1.94 3hpkA1 GLU 69 HG2 -0.28 0.13 -0.15 -0.04 2.34 2.00 3hpkA1 GLU 69 HG3 -0.84 0.03 0.03 -0.04 2.34 1.52 3hpkA1 ILE 70 H -0.21 0.43 0.27 -0.55 8.25 8.19 3hpkA1 ILE 70 HA 0.03 0.17 1.01 -0.75 4.18 4.63 3hpkA1 ILE 70 HB -0.02 -0.03 -0.01 -0.04 1.89 1.79 3hpkA1 ILE 70 HG12 -0.02 -0.03 -0.29 -0.04 1.49 1.11 3hpkA1 ILE 70 HG13 0.03 0.10 0.11 -0.04 1.21 1.41 3hpkA1 ILE 70 HG23 -0.09 -0.02 -0.17 -0.04 0.93 0.62 3hpkA1 ILE 70 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 3hpkA1 THR 71 H 0.04 0.65 0.32 -0.55 8.28 8.73 3hpkA1 THR 71 HA -0.06 0.21 0.92 -0.75 4.39 4.71 3hpkA1 THR 71 HB -0.04 -0.04 -0.03 -0.04 4.32 4.17 3hpkA1 THR 71 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.88 3hpkA1 GLY 72 H 0.06 0.34 0.30 -0.55 8.43 8.59 3hpkA1 GLY 72 HA2 -0.02 0.14 0.69 -0.51 4.01 4.31 3hpkA1 GLY 72 HA3 -0.09 0.01 0.22 -0.51 4.01 3.64 3hpkA1 VAL 73 H 0.01 0.78 0.25 -0.55 8.24 8.73 3hpkA1 VAL 73 HA 0.15 0.27 0.95 -0.75 4.13 4.74 3hpkA1 VAL 73 HB 0.03 0.04 0.05 -0.04 2.12 2.19 3hpkA1 VAL 73 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 3hpkA1 VAL 73 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.72 3hpkA1 ASN 74 H 0.15 0.56 0.27 -0.55 8.53 8.97 3hpkA1 ASN 74 HA 0.14 -0.02 0.38 -0.75 4.76 4.51 3hpkA1 ASN 74 HB2 0.04 0.10 -0.15 -0.04 2.88 2.83 3hpkA1 ASN 74 HB3 0.04 0.04 0.20 -0.04 2.79 3.03 3hpkA1 ASN 74 HD21 0.02 0.10 0.11 -0.04 7.03 7.22 3hpkA1 ASN 74 HD22 0.02 0.05 0.05 -0.04 7.74 7.81 3hpkA1 GLY 75 H 0.31 0.02 -0.23 -0.55 8.43 7.98 3hpkA1 GLY 75 HA2 -0.21 -0.03 0.19 -0.51 4.01 3.44 3hpkA1 GLY 75 HA3 -0.02 0.09 0.35 -0.51 4.01 3.92 3hpkA1 ARG 76 H -0.07 0.40 -0.36 -0.55 8.46 7.88 3hpkA1 ARG 76 HA -0.07 0.14 0.94 -0.75 4.34 4.60 3hpkA1 ARG 76 HB2 -0.02 0.08 0.11 -0.04 1.90 2.02 3hpkA1 ARG 76 HB3 -0.03 0.06 0.02 -0.04 1.80 1.81 3hpkA1 ARG 76 HG2 -0.02 0.06 -0.29 -0.04 1.67 1.38 3hpkA1 ARG 76 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3hpkA1 ARG 76 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 3hpkA1 ARG 76 HD3 -0.03 0.00 0.09 -0.04 3.22 3.24 3hpkA1 SER 77 H -0.07 0.15 0.12 -0.55 8.46 8.11 3hpkA1 SER 77 HA -0.08 0.17 0.70 -0.75 4.49 4.52 3hpkA1 SER 77 HB2 -0.07 0.01 0.13 -0.04 3.95 3.98 3hpkA1 SER 77 HB3 -0.04 0.03 0.14 -0.04 3.93 4.02 3hpkA1 ILE 78 H -0.04 0.56 0.26 -0.55 8.25 8.48 3hpkA1 ILE 78 HA -0.02 0.23 0.81 -0.75 4.18 4.44 3hpkA1 ILE 78 HB -0.02 -0.04 0.04 -0.04 1.89 1.82 3hpkA1 ILE 78 HG12 -0.02 -0.06 -0.34 -0.04 1.49 1.03 3hpkA1 ILE 78 HG13 -0.03 0.18 -0.56 -0.04 1.21 0.76 3hpkA1 ILE 78 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.73 3hpkA1 ILE 78 HD13 -0.05 0.07 -0.24 -0.04 0.88 0.62 3hpkA1 LYS 79 H -0.03 0.02 -0.12 -0.55 8.42 7.74 3hpkA1 LYS 79 HA -0.03 0.09 0.46 -0.75 4.32 4.08 3hpkA1 LYS 79 HB2 -0.03 -0.01 0.15 -0.04 1.87 1.94 3hpkA1 LYS 79 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 3hpkA1 LYS 79 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.33 3hpkA1 LYS 79 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 3hpkA1 LYS 79 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 3hpkA1 LYS 79 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 3hpkA1 LYS 79 HE2 -0.02 0.21 0.08 -0.04 2.99 3.22 3hpkA1 LYS 79 HE3 -0.04 -0.03 0.12 -0.04 2.99 2.99 3hpkA1 GLY 80 H -0.01 0.21 0.21 -0.55 8.43 8.30 3hpkA1 GLY 80 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 3hpkA1 GLY 80 HA3 0.01 0.10 0.60 -0.51 4.01 4.21 3hpkA1 LYS 81 H -0.01 0.40 -0.11 -0.55 8.42 8.14 3hpkA1 LYS 81 HA 0.00 0.11 0.90 -0.75 4.32 4.58 3hpkA1 LYS 81 HB2 -0.01 0.29 0.04 -0.04 1.87 2.15 3hpkA1 LYS 81 HB3 -0.00 -0.10 -0.03 -0.04 1.79 1.62 3hpkA1 LYS 81 HG2 -0.00 -0.07 -0.05 -0.04 1.46 1.29 3hpkA1 LYS 81 HG3 -0.00 0.05 -0.35 -0.04 1.46 1.12 3hpkA1 LYS 81 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 3hpkA1 LYS 81 HD3 -0.01 -0.06 -0.11 -0.04 1.68 1.46 3hpkA1 LYS 81 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.83 3hpkA1 LYS 81 HE3 -0.01 0.04 -0.09 -0.04 2.99 2.89 3hpkA1 THR 82 H 0.01 0.09 0.15 -0.55 8.28 7.97 3hpkA1 THR 82 HA 0.00 0.23 0.58 -0.75 4.39 4.44 3hpkA1 THR 82 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 3hpkA1 THR 82 HG23 0.02 0.06 0.05 -0.04 1.22 1.30 3hpkA1 LYS 83 H 0.00 0.24 0.14 -0.55 8.42 8.25 3hpkA1 LYS 83 HA -0.00 0.12 0.42 -0.75 4.32 4.10 3hpkA1 LYS 83 HB2 0.01 0.05 0.01 -0.04 1.87 1.90 3hpkA1 LYS 83 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 3hpkA1 LYS 83 HG2 0.01 0.00 0.11 -0.04 1.46 1.54 3hpkA1 LYS 83 HG3 0.02 -0.08 -0.03 -0.04 1.46 1.33 3hpkA1 LYS 83 HD2 0.03 -0.06 -0.16 -0.04 1.69 1.46 3hpkA1 LYS 83 HD3 0.03 0.08 0.06 -0.04 1.68 1.81 3hpkA1 LYS 83 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.88 3hpkA1 LYS 83 HE3 0.03 -0.03 -0.21 -0.04 2.99 2.74 3hpkA1 VAL 84 H 0.01 0.10 -0.15 -0.55 8.24 7.65 3hpkA1 VAL 84 HA 0.01 0.11 0.47 -0.75 4.13 3.96 3hpkA1 VAL 84 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 3hpkA1 VAL 84 HG13 0.01 0.03 -0.10 -0.04 0.97 0.86 3hpkA1 VAL 84 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 3hpkA1 GLU 85 H 0.00 0.04 -0.26 -0.55 8.60 7.84 3hpkA1 GLU 85 HA 0.00 0.07 0.42 -0.75 4.29 4.03 3hpkA1 GLU 85 HB2 0.00 0.07 0.11 -0.04 2.09 2.23 3hpkA1 GLU 85 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 3hpkA1 GLU 85 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 3hpkA1 GLU 85 HG3 0.01 -0.10 0.05 -0.04 2.34 2.26 3hpkA1 VAL 86 H -0.00 0.49 -0.23 -0.55 8.24 7.94 3hpkA1 VAL 86 HA -0.00 0.06 0.41 -0.75 4.13 3.84 3hpkA1 VAL 86 HB -0.01 0.05 0.06 -0.04 2.12 2.19 3hpkA1 VAL 86 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 3hpkA1 VAL 86 HG23 -0.01 0.06 -0.12 -0.04 0.95 0.84 3hpkA1 ALA 87 H 0.00 0.61 -0.11 -0.55 8.40 8.35 3hpkA1 ALA 87 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 3hpkA1 ALA 87 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 3hpkA1 LYS 88 H 0.00 0.67 -0.09 -0.55 8.42 8.44 3hpkA1 LYS 88 HA -0.00 0.01 0.43 -0.75 4.32 4.00 3hpkA1 LYS 88 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 3hpkA1 LYS 88 HB3 0.00 0.11 0.14 -0.04 1.79 1.99 3hpkA1 LYS 88 HG2 0.00 0.02 -0.18 -0.04 1.46 1.26 3hpkA1 LYS 88 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 3hpkA1 LYS 88 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 3hpkA1 LYS 88 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 3hpkA1 LYS 88 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3hpkA1 LYS 88 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 3hpkA1 MET 89 H 0.00 0.49 -0.26 -0.55 8.47 8.15 3hpkA1 MET 89 HA 0.00 0.00 0.40 -0.75 4.52 4.17 3hpkA1 MET 89 HB2 0.00 0.12 0.15 -0.04 2.15 2.38 3hpkA1 MET 89 HB3 0.00 0.16 0.15 -0.04 2.03 2.30 3hpkA1 MET 89 HG2 0.01 -0.04 -0.14 -0.04 2.63 2.42 3hpkA1 MET 89 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 3hpkA1 MET 89 HE3 -0.00 -0.00 -0.11 -0.04 2.10 1.95 3hpkA1 ILE 90 H 0.00 0.55 -0.09 -0.55 8.25 8.16 3hpkA1 ILE 90 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 3hpkA1 ILE 90 HB 0.00 0.07 0.15 -0.04 1.89 2.07 3hpkA1 ILE 90 HG12 0.02 -0.07 -0.03 -0.04 1.49 1.37 3hpkA1 ILE 90 HG13 0.01 0.11 0.01 -0.04 1.21 1.31 3hpkA1 ILE 90 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 3hpkA1 ILE 90 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 3hpkA1 GLN 91 H -0.00 0.71 -0.01 -0.55 8.47 8.62 3hpkA1 GLN 91 HA -0.01 0.03 0.45 -0.75 4.36 4.08 3hpkA1 GLN 91 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 3hpkA1 GLN 91 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 3hpkA1 GLN 91 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.30 3hpkA1 GLN 91 HG3 -0.01 0.04 0.12 -0.04 2.39 2.50 3hpkA1 GLN 91 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 3hpkA1 GLN 91 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 3hpkA1 GLU 92 H -0.00 0.37 -0.39 -0.55 8.60 8.02 3hpkA1 GLU 92 HA -0.00 0.04 0.49 -0.75 4.29 4.06 3hpkA1 GLU 92 HB2 0.00 0.12 0.10 -0.04 2.09 2.27 3hpkA1 GLU 92 HB3 0.00 -0.10 0.08 -0.04 1.99 1.93 3hpkA1 GLU 92 HG2 -0.00 -0.07 0.00 -0.04 2.34 2.23 3hpkA1 GLU 92 HG3 -0.00 0.09 0.01 -0.04 2.34 2.40 3hpkA1 VAL 93 H 0.00 0.32 -0.33 -0.55 8.24 7.68 3hpkA1 VAL 93 HA 0.00 0.01 0.74 -0.75 4.13 4.13 3hpkA1 VAL 93 HB 0.00 0.06 0.11 -0.04 2.12 2.25 3hpkA1 VAL 93 HG13 0.01 -0.04 0.02 -0.04 0.97 0.92 3hpkA1 VAL 93 HG23 0.01 0.06 0.07 -0.04 0.95 1.05 3hpkA1 LYS 94 H 0.00 0.11 0.19 -0.55 8.42 8.17 3hpkA1 LYS 94 HA -0.00 0.20 0.68 -0.75 4.32 4.44 3hpkA1 LYS 94 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 3hpkA1 LYS 94 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 3hpkA1 LYS 94 HG2 -0.00 0.12 -0.00 -0.04 1.46 1.54 3hpkA1 LYS 94 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.38 3hpkA1 LYS 94 HD2 -0.00 -0.07 -0.03 -0.04 1.69 1.54 3hpkA1 LYS 94 HD3 -0.00 0.11 -0.28 -0.04 1.68 1.46 3hpkA1 LYS 94 HE2 -0.00 0.19 -0.11 -0.04 2.99 3.03 3hpkA1 LYS 94 HE3 -0.00 -0.10 -0.01 -0.04 2.99 2.83 3hpkA1 GLY 95 H -0.00 0.18 0.12 -0.55 8.43 8.18 3hpkA1 GLY 95 HA2 -0.00 0.03 0.44 -0.51 4.01 3.97 3hpkA1 GLY 95 HA3 -0.00 0.09 0.39 -0.51 4.01 3.97 3hpkA1 GLU 96 H -0.00 0.67 -0.35 -0.55 8.60 8.37 3hpkA1 GLU 96 HA -0.00 0.18 0.93 -0.75 4.29 4.64 3hpkA1 GLU 96 HB2 -0.00 -0.03 -0.32 -0.04 2.09 1.70 3hpkA1 GLU 96 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 3hpkA1 GLU 96 HG2 -0.00 -0.04 -0.30 -0.04 2.34 1.96 3hpkA1 GLU 96 HG3 -0.00 0.01 -0.22 -0.04 2.34 2.08 3hpkA1 VAL 97 H -0.00 0.73 0.28 -0.55 8.24 8.70 3hpkA1 VAL 97 HA 0.01 0.14 0.86 -0.75 4.13 4.38 3hpkA1 VAL 97 HB 0.01 0.14 -0.23 -0.04 2.12 1.99 3hpkA1 VAL 97 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3hpkA1 VAL 97 HG23 0.02 0.00 -0.04 -0.04 0.95 0.88 3hpkA1 THR 98 H 0.01 0.17 0.18 -0.55 8.28 8.09 3hpkA1 THR 98 HA -0.04 0.33 1.10 -0.75 4.39 5.02 3hpkA1 THR 98 HB -0.00 -0.13 0.18 -0.04 4.32 4.33 3hpkA1 THR 98 HG23 -0.29 -0.00 -0.28 -0.04 1.22 0.61 3hpkA1 ILE 99 H -0.03 0.75 0.37 -0.55 8.25 8.79 3hpkA1 ILE 99 HA 0.05 0.21 0.94 -0.75 4.18 4.63 3hpkA1 ILE 99 HB 0.05 -0.03 0.14 -0.04 1.89 2.01 3hpkA1 ILE 99 HG12 0.01 0.04 -0.10 -0.04 1.49 1.40 3hpkA1 ILE 99 HG13 0.01 -0.04 -0.05 -0.04 1.21 1.09 3hpkA1 ILE 99 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 3hpkA1 ILE 99 HD13 0.02 0.01 -0.11 -0.04 0.88 0.77 3hpkA1 HIS 100 H 0.19 0.58 0.23 -0.55 8.41 8.87 3hpkA1 HIS 100 HA -0.08 0.26 1.05 -0.75 4.63 5.10 3hpkA1 HIS 100 HB2 -0.03 -0.15 0.04 -0.04 3.26 3.08 3hpkA1 HIS 100 HB3 -0.08 0.10 0.01 -0.04 3.20 3.19 3hpkA1 HIS 100 HD2 -0.01 0.07 -0.48 -0.04 6.97 6.51 3hpkA1 HIS 100 HE1 -0.03 0.08 -0.12 -0.04 7.75 7.63 3hpkA1 TYR 101 H -0.34 0.76 0.41 -0.55 8.29 8.57 3hpkA1 TYR 101 HA -0.01 0.15 1.04 -0.75 4.56 4.98 3hpkA1 TYR 101 HB2 -0.02 0.12 -0.09 -0.04 3.06 3.03 3hpkA1 TYR 101 HB3 -0.02 -0.06 -0.36 -0.04 2.98 2.51 3hpkA1 TYR 101 HD2 -0.02 0.03 -0.47 -0.04 7.15 6.65 3hpkA1 TYR 101 HE2 -0.02 0.01 -0.31 -0.04 6.85 6.48 3hpkA1 ASN 102 H 0.10 0.62 0.29 -0.55 8.53 9.01 3hpkA1 ASN 102 HA 0.05 0.27 0.81 -0.75 4.76 5.13 3hpkA1 ASN 102 HB2 0.05 -0.05 0.13 -0.04 2.88 2.97 3hpkA1 ASN 102 HB3 0.06 0.04 -0.09 -0.04 2.79 2.75 3hpkA1 ASN 102 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.89 3hpkA1 ASN 102 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 3hpkA1 LYS 103 H 0.17 0.63 0.19 -0.55 8.42 8.85 3hpkA1 LYS 103 HA 0.12 0.05 0.74 -0.75 4.32 4.47 3hpkA1 LYS 103 HB2 0.12 -0.03 0.14 -0.04 1.87 2.06 3hpkA1 LYS 103 HB3 0.08 0.08 -0.08 -0.04 1.79 1.84 3hpkA1 LYS 103 HG2 0.50 -0.02 -0.07 -0.04 1.46 1.84 3hpkA1 LYS 103 HG3 0.17 0.02 -0.03 -0.04 1.46 1.58 3hpkA1 LYS 103 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 3hpkA1 LYS 103 HD3 -0.16 0.01 -0.10 -0.04 1.68 1.39 3hpkA1 LYS 103 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 3hpkA1 LYS 103 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 3hpkA1 LEU 104 H 0.07 0.14 0.12 -0.55 8.37 8.16 3hpkA1 LEU 104 HA 0.07 0.23 0.71 -0.75 4.35 4.61 3hpkA1 LEU 104 HB2 0.08 0.02 0.04 -0.04 1.64 1.74 3hpkA1 LEU 104 HB3 0.07 -0.04 -0.13 -0.04 1.64 1.50 3hpkA1 LEU 104 HG 0.10 0.08 -0.08 -0.04 1.64 1.70 3hpkA1 LEU 104 HD13 0.18 0.01 -0.05 -0.04 0.93 1.04 3hpkA1 LEU 104 HD23 0.13 0.02 -0.03 -0.04 0.89 0.97 3hpkA1 GLN 105 H 0.05 0.73 0.14 -0.55 8.47 8.84 3hpkA1 GLN 105 HA 0.03 0.09 0.50 -0.75 4.36 4.22 3hpkA1 GLN 105 HB2 0.03 0.01 0.19 -0.04 2.15 2.34 3hpkA1 GLN 105 HB3 0.02 -0.05 0.08 -0.04 2.02 2.03 3hpkA1 GLN 105 HG2 0.04 0.17 -0.19 -0.04 2.40 2.38 3hpkA1 GLN 105 HG3 0.03 -0.07 -0.15 -0.04 2.39 2.16 3hpkA1 GLN 105 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.86 3hpkA1 GLN 105 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 3hpkA1 ALA 106 H 0.03 0.53 -0.05 -0.55 8.40 8.36 3hpkA1 ALA 106 HA 0.02 0.13 0.64 -0.75 4.34 4.37 3hpkA1 ALA 106 HB3 0.02 0.01 -0.14 -0.04 1.41 1.26 3hpkA1 ASP 107 H 0.01 0.14 0.09 -0.55 8.40 8.09 3hpkA1 ASP 107 HA 0.01 0.14 0.52 -0.75 4.63 4.54 3hpkA1 ASP 107 HB2 0.00 0.09 0.15 -0.04 2.71 2.91 3hpkA1 ASP 107 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 3hpkA1 PRO 108 HA 0.02 0.16 0.34 -0.51 4.44 4.45 3hpkA1 PRO 108 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.27 3hpkA1 PRO 108 HB3 -0.00 0.09 0.10 -0.04 2.02 2.18 3hpkA1 PRO 108 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 3hpkA1 PRO 108 HG3 0.01 0.16 0.15 -0.04 2.03 2.31 3hpkA1 PRO 108 HD2 0.00 0.00 0.24 -0.04 3.68 3.88 3hpkA1 PRO 108 HD3 0.01 0.21 0.33 -0.04 3.65 4.16 3hpkA1 LYS 109 H 0.00 0.14 -0.11 -0.55 8.42 7.90 3hpkA1 LYS 109 HA -0.00 0.11 0.46 -0.75 4.32 4.13 3hpkA1 LYS 109 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 3hpkA1 LYS 109 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 3hpkA1 LYS 109 HG2 -0.01 0.04 0.02 -0.04 1.46 1.48 3hpkA1 LYS 109 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 3hpkA1 LYS 109 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 3hpkA1 LYS 109 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3hpkA1 LYS 109 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 3hpkA1 LYS 109 HE3 -0.00 0.00 0.02 -0.04 2.99 2.96 3hpkA1 GLN 110 H 0.00 0.12 -0.30 -0.55 8.47 7.74 3hpkA1 GLN 110 HA -0.01 0.08 0.56 -0.75 4.36 4.23 3hpkA1 GLN 110 HB2 -0.00 0.09 0.08 -0.04 2.15 2.28 3hpkA1 GLN 110 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.99 3hpkA1 GLN 110 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 3hpkA1 GLN 110 HG3 -0.01 -0.08 -0.02 -0.04 2.39 2.25 3hpkA1 GLN 110 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 3hpkA1 GLN 110 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 3hpkA1 LEU 111 H 0.02 0.35 -0.25 -0.55 8.37 7.95 3hpkA1 LEU 111 HA 0.07 0.04 0.49 -0.75 4.35 4.19 3hpkA1 LEU 111 HB2 0.05 0.14 0.13 -0.04 1.64 1.92 3hpkA1 LEU 111 HB3 0.13 0.04 -0.06 -0.04 1.64 1.72 3hpkA1 LEU 111 HG 0.05 -0.04 -0.14 -0.04 1.64 1.47 3hpkA1 LEU 111 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 3hpkA1 LEU 111 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 3hpkA1 GLU 112 H 0.03 0.48 -0.11 -0.55 8.60 8.46 3hpkA1 GLU 112 HA 0.06 0.02 0.32 -0.75 4.29 3.94 3hpkA1 GLU 112 HB2 0.01 0.05 0.20 -0.04 2.09 2.31 3hpkA1 GLU 112 HB3 -0.00 -0.00 -0.08 -0.04 1.99 1.86 3hpkA1 GLU 112 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 3hpkA1 GLU 112 HG3 0.00 0.11 0.05 -0.04 2.34 2.45 3hpkA1 VAL 113 H 0.00 0.44 -0.15 -0.55 8.24 7.99 3hpkA1 VAL 113 HA -0.01 0.03 0.37 -0.75 4.13 3.77 3hpkA1 VAL 113 HB -0.02 0.05 0.14 -0.04 2.12 2.25 3hpkA1 VAL 113 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 3hpkA1 VAL 113 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 3hpkA1 LEU 114 H -0.04 0.45 -0.30 -0.55 8.37 7.93 3hpkA1 LEU 114 HA -0.15 -0.02 0.34 -0.75 4.35 3.76 3hpkA1 LEU 114 HB2 -0.15 0.05 0.15 -0.04 1.64 1.64 3hpkA1 LEU 114 HB3 -0.20 0.13 0.18 -0.04 1.64 1.71 3hpkA1 LEU 114 HG -0.81 -0.00 -0.23 -0.04 1.64 0.55 3hpkA1 LEU 114 HD13 -0.24 -0.02 0.02 -0.04 0.93 0.66 3hpkA1 LEU 114 HD23 -0.45 -0.01 -0.02 -0.04 0.89 0.37 3hpkA1 PHE 115 H 0.09 0.53 -0.17 -0.55 8.34 8.24 3hpkA1 PHE 115 HA -0.04 0.04 0.51 -0.75 4.62 4.37 3hpkA1 PHE 115 HB2 -0.03 0.09 0.08 -0.04 3.15 3.26 3hpkA1 PHE 115 HB3 -0.02 -0.07 0.15 -0.04 3.06 3.08 3hpkA1 PHE 115 HD2 -0.04 0.11 -0.03 -0.04 7.28 7.27 3hpkA1 PHE 115 HE2 -0.20 -0.02 0.00 -0.04 7.38 7.12 3hpkA1 PHE 115 HZ -0.83 -0.00 -0.04 -0.04 7.32 6.41 3hpkA1 ASN 116 H 0.02 0.33 -0.62 -0.55 8.53 7.71 3hpkA1 ASN 116 HA 0.02 0.05 0.72 -0.75 4.76 4.79 3hpkA1 ASN 116 HB2 -0.01 0.18 0.20 -0.04 2.88 3.21 3hpkA1 ASN 116 HB3 -0.01 -0.12 0.04 -0.04 2.79 2.66 3hpkA1 ASN 116 HD21 -0.02 -0.09 -0.06 -0.04 7.03 6.83 3hpkA1 ASN 116 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.61 3hpkA1 GLY 117 H -0.03 0.32 -0.24 -0.55 8.43 7.93 3hpkA1 GLY 117 HA2 -0.03 -0.02 0.23 -0.51 4.01 3.69 3hpkA1 GLY 117 HA3 -0.05 0.07 0.33 -0.51 4.01 3.84 3hpkA1 PRO 118 HA 0.00 0.06 0.58 -0.51 4.44 4.56 3hpkA1 PRO 118 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 3hpkA1 PRO 118 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 3hpkA1 PRO 118 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 3hpkA1 PRO 118 HG3 -0.01 0.02 0.09 -0.04 2.03 2.10 3hpkA1 PRO 118 HD2 -0.03 0.10 0.22 -0.04 3.68 3.93 3hpkA1 PRO 118 HD3 -0.02 0.14 0.17 -0.04 3.65 3.91 3hpkA1 GLY 119 H 0.01 0.16 0.17 -0.55 8.43 8.22 3hpkA1 GLY 119 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 3hpkA1 GLY 119 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 3hpkA1 ILE 120 H 0.02 0.28 -0.36 -0.55 8.25 7.64 3hpkA1 ILE 120 HA 0.05 0.11 0.49 -0.75 4.18 4.09 3hpkA1 ILE 120 HB 0.05 0.05 -0.02 -0.04 1.89 1.93 3hpkA1 ILE 120 HG12 0.01 -0.04 -0.29 -0.04 1.49 1.12 3hpkA1 ILE 120 HG13 0.04 0.10 -0.24 -0.04 1.21 1.07 3hpkA1 ILE 120 HG23 0.12 -0.01 -0.26 -0.04 0.93 0.75 3hpkA1 ILE 120 HD13 0.09 -0.03 -0.18 -0.04 0.88 0.73 3hpkA1 GLU 121 H 0.06 0.61 0.32 -0.55 8.60 9.04 3hpkA1 GLU 121 HA 0.04 0.11 0.84 -0.75 4.29 4.53 3hpkA1 GLU 121 HB2 0.04 -0.04 0.05 -0.04 2.09 2.10 3hpkA1 GLU 121 HB3 0.03 -0.06 0.07 -0.04 1.99 2.00 3hpkA1 GLU 121 HG2 0.03 -0.02 -0.16 -0.04 2.34 2.15 3hpkA1 GLU 121 HG3 0.04 0.16 0.01 -0.04 2.34 2.51 3hpkA1 SER 122 H 0.04 0.27 0.18 -0.55 8.46 8.41 3hpkA1 SER 122 HA 0.04 0.25 0.83 -0.75 4.49 4.86 3hpkA1 SER 122 HB2 0.06 -0.11 -0.22 -0.04 3.95 3.64 3hpkA1 SER 122 HB3 0.06 0.07 -0.47 -0.04 3.93 3.56 3hpkA1 VAL 123 H 0.04 0.57 0.33 -0.55 8.24 8.63 3hpkA1 VAL 123 HA 0.03 0.18 0.98 -0.75 4.13 4.56 3hpkA1 VAL 123 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 3hpkA1 VAL 123 HG13 0.01 0.05 -0.02 -0.04 0.97 0.96 3hpkA1 VAL 123 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.75 3hpkA1 LYS 124 H 0.02 0.17 0.13 -0.55 8.42 8.19 3hpkA1 LYS 124 HA 0.07 0.17 0.84 -0.75 4.32 4.65 3hpkA1 LYS 124 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 3hpkA1 LYS 124 HB3 -0.08 0.00 0.12 -0.04 1.79 1.79 3hpkA1 LYS 124 HG2 -0.23 0.02 -0.19 -0.04 1.46 1.03 3hpkA1 LYS 124 HG3 -0.44 -0.02 -0.14 -0.04 1.46 0.82 3hpkA1 LYS 124 HD2 -0.44 0.01 -0.06 -0.04 1.69 1.15 3hpkA1 LYS 124 HD3 -0.27 0.01 -0.07 -0.04 1.68 1.31 3hpkA1 LYS 124 HE2 -0.52 -0.03 -0.09 -0.04 2.99 2.30 3hpkA1 LYS 124 HE3 -1.87 -0.02 -0.12 -0.04 2.99 0.94 3hpkA1 ILE 125 H 0.01 0.72 0.32 -0.55 8.25 8.76 3hpkA1 ILE 125 HA -0.03 0.28 0.47 -0.75 4.18 4.14 3hpkA1 ILE 125 HB -0.00 -0.00 0.09 -0.04 1.89 1.93 3hpkA1 ILE 125 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 3hpkA1 ILE 125 HG13 0.02 0.06 -0.14 -0.04 1.21 1.11 3hpkA1 ILE 125 HG23 -0.01 0.06 -0.02 -0.04 0.93 0.92 3hpkA1 ILE 125 HD13 0.02 -0.03 0.00 -0.04 0.88 0.82