============================================================================= 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 26 0.840 14.333 -18.402 2.314 -99.200 -91.000 TYR 31 0.840 2.618 -8.715 2.722 -99.200 -91.000 PHE 36 1.000 -0.180 2.622 14.961 -99.200 -91.000 HIS 83 0.900 8.067 3.512 -6.440 -99.200 -91.000 TYR 84 0.840 -0.016 1.478 -3.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pkuA19 THR 18 HA 0.01 0.10 0.29 -0.75 4.39 4.03 2pkuA19 THR 18 HB 0.00 -0.06 -0.05 -0.04 4.32 4.17 2pkuA19 THR 18 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.13 2pkuA19 VAL 19 H 0.01 0.22 0.18 -0.55 8.24 8.10 2pkuA19 VAL 19 HA -0.02 0.29 0.96 -0.75 4.13 4.60 2pkuA19 VAL 19 HB 0.02 -0.12 0.27 -0.04 2.12 2.24 2pkuA19 VAL 19 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.87 2pkuA19 VAL 19 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 2pkuA19 PRO 20 HA -0.12 0.17 0.52 -0.51 4.44 4.50 2pkuA19 PRO 20 HB2 -0.04 -0.01 0.10 -0.04 2.28 2.29 2pkuA19 PRO 20 HB3 -0.04 0.00 0.02 -0.04 2.02 1.96 2pkuA19 PRO 20 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 2pkuA19 PRO 20 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 2pkuA19 PRO 20 HD2 -0.03 0.15 0.12 -0.04 3.68 3.88 2pkuA19 PRO 20 HD3 -0.03 0.16 -0.24 -0.04 3.65 3.51 2pkuA19 GLY 21 H -0.47 0.55 0.50 -0.55 8.43 8.45 2pkuA19 GLY 21 HA2 -0.20 0.14 0.92 -0.51 4.01 4.37 2pkuA19 GLY 21 HA3 -0.35 0.02 0.29 -0.51 4.01 3.46 2pkuA19 LYS 22 H -0.18 0.18 0.18 -0.55 8.42 8.05 2pkuA19 LYS 22 HA -0.20 0.35 1.10 -0.75 4.32 4.82 2pkuA19 LYS 22 HB2 -0.35 -0.08 -0.17 -0.04 1.87 1.23 2pkuA19 LYS 22 HB3 -0.67 -0.01 -0.17 -0.04 1.79 0.89 2pkuA19 LYS 22 HG2 -0.15 0.05 -0.02 -0.04 1.46 1.30 2pkuA19 LYS 22 HG3 -0.12 0.01 0.13 -0.04 1.46 1.43 2pkuA19 LYS 22 HD2 -0.15 -0.05 -0.17 -0.04 1.69 1.28 2pkuA19 LYS 22 HD3 -0.12 0.00 -0.09 -0.04 1.68 1.43 2pkuA19 LYS 22 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 2pkuA19 LYS 22 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.84 2pkuA19 VAL 23 H 0.06 0.44 0.30 -0.55 8.24 8.48 2pkuA19 VAL 23 HA 0.04 0.19 0.91 -0.75 4.13 4.52 2pkuA19 VAL 23 HB 0.25 0.08 -0.16 -0.04 2.12 2.26 2pkuA19 VAL 23 HG13 0.09 -0.00 0.01 -0.04 0.97 1.02 2pkuA19 VAL 23 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 2pkuA19 THR 24 H 0.01 0.21 0.05 -0.55 8.28 8.00 2pkuA19 THR 24 HA 0.00 0.23 0.64 -0.75 4.39 4.51 2pkuA19 THR 24 HB 0.00 0.00 0.13 -0.04 4.32 4.41 2pkuA19 THR 24 HG23 0.00 0.02 -0.33 -0.04 1.22 0.87 2pkuA19 LEU 25 H 0.01 0.50 0.27 -0.55 8.37 8.60 2pkuA19 LEU 25 HA 0.00 0.10 0.60 -0.75 4.35 4.30 2pkuA19 LEU 25 HB2 0.01 0.01 -0.00 -0.04 1.64 1.61 2pkuA19 LEU 25 HB3 -0.00 -0.01 -0.09 -0.04 1.64 1.51 2pkuA19 LEU 25 HG 0.01 -0.01 -0.20 -0.04 1.64 1.39 2pkuA19 LEU 25 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2pkuA19 LEU 25 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.73 2pkuA19 GLN 26 H 0.00 0.15 0.11 -0.55 8.47 8.19 2pkuA19 GLN 26 HA 0.00 0.07 0.60 -0.75 4.36 4.27 2pkuA19 GLN 26 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 2pkuA19 GLN 26 HB3 0.00 0.09 -0.06 -0.04 2.02 2.00 2pkuA19 GLN 26 HG2 0.00 0.01 -0.01 -0.04 2.40 2.35 2pkuA19 GLN 26 HG3 0.00 -0.03 -0.11 -0.04 2.39 2.22 2pkuA19 GLN 26 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 2pkuA19 GLN 26 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2pkuA19 LYS 27 H 0.00 0.28 -0.06 -0.55 8.42 8.08 2pkuA19 LYS 27 HA -0.00 -0.08 0.26 -0.75 4.32 3.75 2pkuA19 LYS 27 HB2 -0.00 -0.14 0.12 -0.04 1.87 1.80 2pkuA19 LYS 27 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.73 2pkuA19 LYS 27 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.35 2pkuA19 LYS 27 HG3 0.00 -0.09 -0.11 -0.04 1.46 1.23 2pkuA19 LYS 27 HD2 -0.00 0.29 0.09 -0.04 1.69 2.03 2pkuA19 LYS 27 HD3 -0.00 -0.30 -0.18 -0.04 1.68 1.15 2pkuA19 LYS 27 HE2 0.01 -0.10 -0.11 -0.04 2.99 2.74 2pkuA19 LYS 27 HE3 0.00 0.55 0.07 -0.04 2.99 3.57 2pkuA19 ASP 28 H -0.01 -0.03 -0.10 -0.55 8.40 7.72 2pkuA19 ASP 28 HA -0.00 0.21 0.49 -0.75 4.63 4.58 2pkuA19 ASP 28 HB2 -0.01 0.17 0.07 -0.04 2.71 2.90 2pkuA19 ASP 28 HB3 -0.01 -0.20 0.08 -0.04 2.70 2.53 2pkuA19 ALA 29 H -0.01 0.18 0.16 -0.55 8.40 8.19 2pkuA19 ALA 29 HA -0.00 0.16 0.48 -0.75 4.34 4.22 2pkuA19 ALA 29 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2pkuA19 GLN 30 H -0.01 0.02 -0.19 -0.55 8.47 7.73 2pkuA19 GLN 30 HA -0.01 0.25 0.70 -0.75 4.36 4.55 2pkuA19 GLN 30 HB2 -0.03 0.06 0.14 -0.04 2.15 2.29 2pkuA19 GLN 30 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 2pkuA19 GLN 30 HG2 -0.02 -0.15 -0.04 -0.04 2.40 2.15 2pkuA19 GLN 30 HG3 -0.04 0.04 -0.02 -0.04 2.39 2.33 2pkuA19 GLN 30 HE21 -0.01 -0.09 0.01 -0.04 6.97 6.83 2pkuA19 GLN 30 HE22 -0.02 0.04 0.02 -0.04 7.69 7.69 2pkuA19 ASN 31 H -0.01 0.30 -0.80 -0.55 8.53 7.47 2pkuA19 ASN 31 HA -0.01 0.01 0.21 -0.75 4.76 4.21 2pkuA19 ASN 31 HB2 -0.01 0.21 0.17 -0.04 2.88 3.21 2pkuA19 ASN 31 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.69 2pkuA19 ASN 31 HD21 -0.01 -0.00 0.27 -0.04 7.03 7.24 2pkuA19 ASN 31 HD22 -0.01 -0.13 0.03 -0.04 7.74 7.58 2pkuA19 LEU 32 H -0.02 -0.09 -0.48 -0.55 8.37 7.24 2pkuA19 LEU 32 HA -0.02 0.22 0.75 -0.75 4.35 4.55 2pkuA19 LEU 32 HB2 -0.04 -0.07 -0.00 -0.04 1.64 1.48 2pkuA19 LEU 32 HB3 -0.06 -0.14 0.02 -0.04 1.64 1.42 2pkuA19 LEU 32 HG -0.03 0.39 -0.45 -0.04 1.64 1.51 2pkuA19 LEU 32 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 2pkuA19 LEU 32 HD23 -0.04 0.01 0.06 -0.04 0.89 0.88 2pkuA19 ILE 33 H -0.01 0.34 0.00 -0.55 8.25 8.03 2pkuA19 ILE 33 HA -0.01 0.06 0.37 -0.75 4.18 3.84 2pkuA19 ILE 33 HB 0.00 -0.03 -0.10 -0.04 1.89 1.72 2pkuA19 ILE 33 HG12 -0.00 0.08 -0.00 -0.04 1.49 1.53 2pkuA19 ILE 33 HG13 0.00 -0.08 -0.21 -0.04 1.21 0.88 2pkuA19 ILE 33 HG23 0.00 0.01 -0.24 -0.04 0.93 0.66 2pkuA19 ILE 33 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 2pkuA19 GLY 34 H -0.02 0.03 -0.48 -0.55 8.43 7.41 2pkuA19 GLY 34 HA2 -0.05 0.03 0.26 -0.51 4.01 3.73 2pkuA19 GLY 34 HA3 0.00 0.13 0.66 -0.51 4.01 4.30 2pkuA19 ILE 35 H -0.00 0.20 -0.00 -0.55 8.25 7.89 2pkuA19 ILE 35 HA 0.07 0.03 0.49 -0.75 4.18 4.03 2pkuA19 ILE 35 HB 0.03 0.07 -0.15 -0.04 1.89 1.80 2pkuA19 ILE 35 HG12 0.01 -0.03 -0.37 -0.04 1.49 1.06 2pkuA19 ILE 35 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 2pkuA19 ILE 35 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 2pkuA19 ILE 35 HD13 0.02 0.02 -0.16 -0.04 0.88 0.72 2pkuA19 SER 36 H 0.10 0.18 -0.04 -0.55 8.46 8.16 2pkuA19 SER 36 HA 0.06 0.15 0.65 -0.75 4.49 4.60 2pkuA19 SER 36 HB2 0.18 0.06 -0.00 -0.04 3.95 4.15 2pkuA19 SER 36 HB3 0.09 -0.11 -0.08 -0.04 3.93 3.80 2pkuA19 ILE 37 H 0.05 0.26 0.21 -0.55 8.25 8.22 2pkuA19 ILE 37 HA 0.08 0.27 0.71 -0.75 4.18 4.48 2pkuA19 ILE 37 HB 0.06 -0.02 -0.17 -0.04 1.89 1.72 2pkuA19 ILE 37 HG12 0.04 0.03 -0.15 -0.04 1.49 1.36 2pkuA19 ILE 37 HG13 0.04 -0.07 0.02 -0.04 1.21 1.16 2pkuA19 ILE 37 HG23 0.06 0.04 -0.29 -0.04 0.93 0.70 2pkuA19 ILE 37 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 2pkuA19 GLY 38 H 0.10 0.51 0.17 -0.55 8.43 8.68 2pkuA19 GLY 38 HA2 0.05 0.13 0.98 -0.51 4.01 4.65 2pkuA19 GLY 38 HA3 0.07 0.04 0.39 -0.51 4.01 4.00 2pkuA19 GLY 39 H 0.05 0.18 0.09 -0.55 8.43 8.20 2pkuA19 GLY 39 HA2 0.05 0.14 0.60 -0.51 4.01 4.29 2pkuA19 GLY 39 HA3 0.04 0.18 0.41 -0.51 4.01 4.14 2pkuA19 GLY 40 H 0.03 0.54 0.19 -0.55 8.43 8.64 2pkuA19 GLY 40 HA2 0.02 0.23 0.66 -0.51 4.01 4.41 2pkuA19 GLY 40 HA3 0.02 -0.30 0.49 -0.51 4.01 3.71 2pkuA19 ALA 41 H 0.03 0.21 0.18 -0.55 8.40 8.27 2pkuA19 ALA 41 HA 0.01 0.13 0.35 -0.75 4.34 4.08 2pkuA19 ALA 41 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2pkuA19 GLN 42 H 0.02 0.15 0.12 -0.55 8.47 8.22 2pkuA19 GLN 42 HA 0.06 0.04 0.36 -0.75 4.36 4.07 2pkuA19 GLN 42 HB2 0.05 0.25 0.19 -0.04 2.15 2.60 2pkuA19 GLN 42 HB3 0.06 0.04 0.16 -0.04 2.02 2.24 2pkuA19 GLN 42 HG2 0.03 0.01 0.00 -0.04 2.40 2.41 2pkuA19 GLN 42 HG3 0.03 -0.11 -0.32 -0.04 2.39 1.95 2pkuA19 GLN 42 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 2pkuA19 GLN 42 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2pkuA19 TYR 43 H 0.04 0.04 0.02 -0.55 8.29 7.84 2pkuA19 TYR 43 HA 0.01 0.00 0.28 -0.75 4.56 4.10 2pkuA19 TYR 43 HB2 0.01 -0.07 -0.38 -0.04 3.06 2.58 2pkuA19 TYR 43 HB3 0.01 0.11 0.24 -0.04 2.98 3.31 2pkuA19 TYR 43 HD2 0.01 -0.00 0.05 -0.04 7.15 7.17 2pkuA19 TYR 43 HE2 0.01 0.00 0.02 -0.04 6.85 6.83 2pkuA19 CYS 44 H 0.05 -0.13 -0.75 -0.55 8.50 7.13 2pkuA19 CYS 44 HA 0.08 0.13 0.57 -0.75 4.58 4.61 2pkuA19 CYS 44 HB2 0.07 0.17 -0.01 -0.04 2.97 3.15 2pkuA19 CYS 44 HB3 0.07 0.00 0.13 -0.04 2.97 3.13 2pkuA19 PRO 45 HA 0.00 0.14 0.32 -0.51 4.44 4.39 2pkuA19 PRO 45 HB2 -0.02 0.01 0.04 -0.04 2.28 2.27 2pkuA19 PRO 45 HB3 -0.02 0.10 0.09 -0.04 2.02 2.15 2pkuA19 PRO 45 HG2 -0.04 0.06 0.02 -0.04 2.03 2.03 2pkuA19 PRO 45 HG3 -0.05 -0.04 0.02 -0.04 2.03 1.91 2pkuA19 PRO 45 HD2 0.01 0.13 0.03 -0.04 3.68 3.81 2pkuA19 PRO 45 HD3 -0.01 -0.03 -0.23 -0.04 3.65 3.34 2pkuA19 CYS 46 H 0.01 0.01 -0.09 -0.55 8.50 7.88 2pkuA19 CYS 46 HA -0.01 0.07 0.37 -0.75 4.58 4.26 2pkuA19 CYS 46 HB2 -0.02 0.00 -0.08 -0.04 2.97 2.83 2pkuA19 CYS 46 HB3 -0.05 0.05 0.07 -0.04 2.97 3.01 2pkuA19 LEU 47 H -0.02 0.28 0.15 -0.55 8.37 8.23 2pkuA19 LEU 47 HA 0.05 0.24 0.73 -0.75 4.35 4.62 2pkuA19 LEU 47 HB2 0.02 0.06 -0.04 -0.04 1.64 1.64 2pkuA19 LEU 47 HB3 0.04 -0.12 -0.20 -0.04 1.64 1.31 2pkuA19 LEU 47 HG 0.04 -0.11 -0.14 -0.04 1.64 1.39 2pkuA19 LEU 47 HD13 0.02 0.12 -0.46 -0.04 0.93 0.57 2pkuA19 LEU 47 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 2pkuA19 TYR 48 H 0.15 0.43 0.06 -0.55 8.29 8.37 2pkuA19 TYR 48 HA 0.03 0.17 1.07 -0.75 4.56 5.08 2pkuA19 TYR 48 HB2 0.03 0.07 0.07 -0.04 3.06 3.19 2pkuA19 TYR 48 HB3 0.02 -0.03 0.02 -0.04 2.98 2.95 2pkuA19 TYR 48 HD2 0.03 0.00 0.07 -0.04 7.15 7.21 2pkuA19 TYR 48 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 2pkuA19 ILE 49 H 0.28 0.30 0.25 -0.55 8.25 8.52 2pkuA19 ILE 49 HA 0.10 0.22 0.71 -0.75 4.18 4.46 2pkuA19 ILE 49 HB 0.12 0.01 0.06 -0.04 1.89 2.03 2pkuA19 ILE 49 HG12 0.07 0.05 -0.09 -0.04 1.49 1.48 2pkuA19 ILE 49 HG13 0.10 -0.15 0.02 -0.04 1.21 1.14 2pkuA19 ILE 49 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 2pkuA19 ILE 49 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.74 2pkuA19 VAL 50 H 0.07 0.43 -0.09 -0.55 8.24 8.10 2pkuA19 VAL 50 HA 0.00 0.21 0.73 -0.75 4.13 4.32 2pkuA19 VAL 50 HB 0.04 0.07 -0.01 -0.04 2.12 2.18 2pkuA19 VAL 50 HG13 -0.01 0.02 0.05 -0.04 0.97 0.99 2pkuA19 VAL 50 HG23 0.05 -0.00 -0.30 -0.04 0.95 0.66 2pkuA19 GLN 51 H -0.01 0.14 0.12 -0.55 8.47 8.17 2pkuA19 GLN 51 HA -0.02 -0.06 0.52 -0.75 4.36 4.04 2pkuA19 GLN 51 HB2 -0.09 0.10 0.08 -0.04 2.15 2.20 2pkuA19 GLN 51 HB3 -0.05 0.01 0.16 -0.04 2.02 2.10 2pkuA19 GLN 51 HG2 -0.06 -0.10 0.15 -0.04 2.40 2.35 2pkuA19 GLN 51 HG3 -0.19 0.07 -0.02 -0.04 2.39 2.20 2pkuA19 GLN 51 HE21 -0.11 0.03 0.02 -0.04 6.97 6.87 2pkuA19 GLN 51 HE22 -0.07 0.01 0.02 -0.04 7.69 7.61 2pkuA19 VAL 52 H -0.00 0.01 0.26 -0.55 8.24 7.96 2pkuA19 VAL 52 HA 0.15 -0.02 0.46 -0.75 4.13 3.97 2pkuA19 VAL 52 HB 0.03 0.01 0.03 -0.04 2.12 2.14 2pkuA19 VAL 52 HG13 0.08 0.01 0.10 -0.04 0.97 1.11 2pkuA19 VAL 52 HG23 0.02 0.04 0.15 -0.04 0.95 1.12 2pkuA19 PHE 53 H 0.32 0.11 0.09 -0.55 8.34 8.31 2pkuA19 PHE 53 HA -0.01 0.16 0.76 -0.75 4.62 4.78 2pkuA19 PHE 53 HB2 -0.00 -0.06 0.07 -0.04 3.15 3.12 2pkuA19 PHE 53 HB3 -0.00 0.12 0.03 -0.04 3.06 3.17 2pkuA19 PHE 53 HD2 -0.00 -0.05 -0.05 -0.04 7.28 7.14 2pkuA19 PHE 53 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 2pkuA19 PHE 53 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.25 2pkuA19 ASP 54 H 0.06 0.12 0.15 -0.55 8.40 8.17 2pkuA19 ASP 54 HA 0.03 0.08 0.50 -0.75 4.63 4.49 2pkuA19 ASP 54 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 2pkuA19 ASP 54 HB3 0.03 0.03 0.02 -0.04 2.70 2.74 2pkuA19 ASN 55 H 0.03 0.16 0.15 -0.55 8.53 8.32 2pkuA19 ASN 55 HA 0.02 0.04 0.32 -0.75 4.76 4.38 2pkuA19 ASN 55 HB2 0.04 0.25 0.03 -0.04 2.88 3.15 2pkuA19 ASN 55 HB3 0.02 -0.01 0.20 -0.04 2.79 2.96 2pkuA19 ASN 55 HD21 0.04 0.05 -0.45 -0.04 7.03 6.63 2pkuA19 ASN 55 HD22 0.02 0.02 -0.09 -0.04 7.74 7.65 2pkuA19 THR 56 H 0.04 0.05 -0.26 -0.55 8.28 7.56 2pkuA19 THR 56 HA 0.02 0.26 0.88 -0.75 4.39 4.80 2pkuA19 THR 56 HB 0.03 0.26 0.31 -0.04 4.32 4.88 2pkuA19 THR 56 HG23 0.08 -0.00 -0.15 -0.04 1.22 1.11 2pkuA19 PRO 57 HA 0.00 0.07 0.42 -0.51 4.44 4.42 2pkuA19 PRO 57 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 2pkuA19 PRO 57 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2pkuA19 PRO 57 HG2 -0.00 0.07 0.29 -0.04 2.03 2.34 2pkuA19 PRO 57 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.09 2pkuA19 PRO 57 HD2 0.00 0.29 0.33 -0.04 3.68 4.26 2pkuA19 PRO 57 HD3 0.00 0.12 0.26 -0.04 3.65 3.98 2pkuA19 ALA 58 H 0.01 0.44 -0.10 -0.55 8.40 8.20 2pkuA19 ALA 58 HA -0.01 0.06 0.53 -0.75 4.34 4.16 2pkuA19 ALA 58 HB3 -0.00 0.04 0.01 -0.04 1.41 1.41 2pkuA19 ALA 59 H 0.01 0.14 -0.19 -0.55 8.40 7.81 2pkuA19 ALA 59 HA -0.01 0.13 0.67 -0.75 4.34 4.38 2pkuA19 ALA 59 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 2pkuA19 LEU 60 H 0.01 0.53 -0.01 -0.55 8.37 8.35 2pkuA19 LEU 60 HA 0.00 0.08 0.50 -0.75 4.35 4.18 2pkuA19 LEU 60 HB2 0.00 0.00 0.04 -0.04 1.64 1.65 2pkuA19 LEU 60 HB3 0.00 -0.00 -0.01 -0.04 1.64 1.59 2pkuA19 LEU 60 HG 0.01 -0.02 -0.03 -0.04 1.64 1.57 2pkuA19 LEU 60 HD13 0.01 -0.03 -0.38 -0.04 0.93 0.49 2pkuA19 LEU 60 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2pkuA19 ASP 61 H -0.00 0.21 -0.29 -0.55 8.40 7.78 2pkuA19 ASP 61 HA -0.00 0.07 0.49 -0.75 4.63 4.44 2pkuA19 ASP 61 HB2 -0.00 0.10 0.16 -0.04 2.71 2.93 2pkuA19 ASP 61 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 2pkuA19 GLY 62 H -0.02 0.13 -0.37 -0.55 8.43 7.62 2pkuA19 GLY 62 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.73 2pkuA19 GLY 62 HA3 -0.01 0.14 0.45 -0.51 4.01 4.07 2pkuA19 THR 63 H -0.08 0.13 0.09 -0.55 8.28 7.87 2pkuA19 THR 63 HA -0.08 0.15 0.54 -0.75 4.39 4.25 2pkuA19 THR 63 HB -0.03 0.17 -0.24 -0.04 4.32 4.18 2pkuA19 THR 63 HG23 -0.08 -0.00 -0.08 -0.04 1.22 1.02 2pkuA19 VAL 64 H -0.16 0.19 0.18 -0.55 8.24 7.90 2pkuA19 VAL 64 HA -0.41 0.18 0.93 -0.75 4.13 4.08 2pkuA19 VAL 64 HB -0.14 0.00 -0.05 -0.04 2.12 1.88 2pkuA19 VAL 64 HG13 -0.59 0.00 -0.17 -0.04 0.97 0.17 2pkuA19 VAL 64 HG23 -0.09 0.01 0.02 -0.04 0.95 0.85 2pkuA19 ALA 65 H -0.09 0.23 0.15 -0.55 8.40 8.14 2pkuA19 ALA 65 HA -0.01 0.12 0.46 -0.75 4.34 4.15 2pkuA19 ALA 65 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.32 2pkuA19 ALA 66 H 0.00 0.05 0.06 -0.55 8.40 7.96 2pkuA19 ALA 66 HA 0.03 0.25 0.17 -0.75 4.34 4.04 2pkuA19 ALA 66 HB3 -0.02 -0.05 -0.10 -0.04 1.41 1.21 2pkuA19 GLY 67 H 0.11 0.27 0.46 -0.55 8.43 8.72 2pkuA19 GLY 67 HA2 0.09 0.02 0.40 -0.51 4.01 4.02 2pkuA19 GLY 67 HA3 0.06 0.05 0.44 -0.51 4.01 4.06 2pkuA19 ASP 68 H 0.10 0.33 0.31 -0.55 8.40 8.58 2pkuA19 ASP 68 HA 0.12 0.25 0.86 -0.75 4.63 5.11 2pkuA19 ASP 68 HB2 0.06 -0.06 0.09 -0.04 2.71 2.76 2pkuA19 ASP 68 HB3 0.25 -0.10 -0.02 -0.04 2.70 2.80 2pkuA19 GLU 69 H 0.07 0.28 0.32 -0.55 8.60 8.73 2pkuA19 GLU 69 HA -0.15 0.10 1.13 -0.75 4.29 4.61 2pkuA19 GLU 69 HB2 -0.34 0.04 -0.02 -0.04 2.09 1.72 2pkuA19 GLU 69 HB3 -0.12 -0.07 0.21 -0.04 1.99 1.97 2pkuA19 GLU 69 HG2 -0.17 0.07 -0.06 -0.04 2.34 2.14 2pkuA19 GLU 69 HG3 -0.51 0.07 0.07 -0.04 2.34 1.94 2pkuA19 ILE 70 H 0.03 0.10 0.14 -0.55 8.25 7.97 2pkuA19 ILE 70 HA 0.10 0.17 0.58 -0.75 4.18 4.27 2pkuA19 ILE 70 HB 0.07 -0.03 -0.00 -0.04 1.89 1.89 2pkuA19 ILE 70 HG12 0.06 -0.10 -0.11 -0.04 1.49 1.30 2pkuA19 ILE 70 HG13 0.10 0.03 0.02 -0.04 1.21 1.32 2pkuA19 ILE 70 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 2pkuA19 ILE 70 HD13 0.05 0.01 -0.11 -0.04 0.88 0.80 2pkuA19 THR 71 H 0.08 0.42 0.34 -0.55 8.28 8.57 2pkuA19 THR 71 HA 0.00 0.04 0.38 -0.75 4.39 4.06 2pkuA19 THR 71 HB -0.02 0.17 -0.12 -0.04 4.32 4.31 2pkuA19 THR 71 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 2pkuA19 GLY 72 H 0.07 0.16 0.23 -0.55 8.43 8.34 2pkuA19 GLY 72 HA2 -0.03 0.19 0.63 -0.51 4.01 4.29 2pkuA19 GLY 72 HA3 -0.08 0.08 0.43 -0.51 4.01 3.92 2pkuA19 VAL 73 H 0.05 0.72 0.24 -0.55 8.24 8.71 2pkuA19 VAL 73 HA 0.13 0.32 0.93 -0.75 4.13 4.75 2pkuA19 VAL 73 HB 0.06 0.01 -0.12 -0.04 2.12 2.03 2pkuA19 VAL 73 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 2pkuA19 VAL 73 HG23 0.04 0.02 -0.07 -0.04 0.95 0.89 2pkuA19 ASN 74 H 0.08 0.71 0.29 -0.55 8.53 9.07 2pkuA19 ASN 74 HA 0.05 0.00 0.39 -0.75 4.76 4.45 2pkuA19 ASN 74 HB2 0.03 -0.01 -0.24 -0.04 2.88 2.62 2pkuA19 ASN 74 HB3 0.03 0.08 0.26 -0.04 2.79 3.12 2pkuA19 ASN 74 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 2pkuA19 ASN 74 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 2pkuA19 GLY 75 H 0.22 0.03 -0.27 -0.55 8.43 7.87 2pkuA19 GLY 75 HA2 0.16 -0.01 0.19 -0.51 4.01 3.84 2pkuA19 GLY 75 HA3 0.07 0.13 0.42 -0.51 4.01 4.12 2pkuA19 ARG 76 H 0.04 0.22 -0.65 -0.55 8.46 7.52 2pkuA19 ARG 76 HA -0.03 0.18 0.88 -0.75 4.34 4.62 2pkuA19 ARG 76 HB2 0.01 0.29 0.06 -0.04 1.90 2.21 2pkuA19 ARG 76 HB3 -0.00 -0.05 -0.15 -0.04 1.80 1.56 2pkuA19 ARG 76 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.64 2pkuA19 ARG 76 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 2pkuA19 ARG 76 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 2pkuA19 ARG 76 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.11 2pkuA19 SER 77 H -0.04 0.21 0.12 -0.55 8.46 8.20 2pkuA19 SER 77 HA -0.09 0.17 0.67 -0.75 4.49 4.48 2pkuA19 SER 77 HB2 -0.05 0.04 0.19 -0.04 3.95 4.09 2pkuA19 SER 77 HB3 -0.04 -0.11 0.04 -0.04 3.93 3.77 2pkuA19 ILE 78 H -0.03 0.26 -0.09 -0.55 8.25 7.85 2pkuA19 ILE 78 HA -0.01 0.18 0.51 -0.75 4.18 4.11 2pkuA19 ILE 78 HB 0.01 0.05 0.03 -0.04 1.89 1.93 2pkuA19 ILE 78 HG12 0.02 -0.07 -0.17 -0.04 1.49 1.23 2pkuA19 ILE 78 HG13 -0.00 -0.05 -0.36 -0.04 1.21 0.75 2pkuA19 ILE 78 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 2pkuA19 ILE 78 HD13 0.01 0.06 -0.34 -0.04 0.88 0.56 2pkuA19 LYS 79 H -0.03 0.04 -0.51 -0.55 8.42 7.37 2pkuA19 LYS 79 HA -0.01 0.18 0.39 -0.75 4.32 4.12 2pkuA19 LYS 79 HB2 -0.03 -0.03 -0.01 -0.04 1.87 1.77 2pkuA19 LYS 79 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.71 2pkuA19 LYS 79 HG2 -0.03 0.03 0.00 -0.04 1.46 1.42 2pkuA19 LYS 79 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.41 2pkuA19 LYS 79 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2pkuA19 LYS 79 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 2pkuA19 LYS 79 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 2pkuA19 LYS 79 HE3 -0.05 0.08 0.04 -0.04 2.99 3.02 2pkuA19 GLY 80 H -0.02 0.10 -0.34 -0.55 8.43 7.63 2pkuA19 GLY 80 HA2 -0.01 0.20 0.74 -0.51 4.01 4.43 2pkuA19 GLY 80 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.77 2pkuA19 LYS 81 H -0.00 0.48 -0.54 -0.55 8.42 7.80 2pkuA19 LYS 81 HA -0.00 0.08 0.75 -0.75 4.32 4.39 2pkuA19 LYS 81 HB2 0.00 0.11 -0.08 -0.04 1.87 1.87 2pkuA19 LYS 81 HB3 0.00 -0.13 0.00 -0.04 1.79 1.63 2pkuA19 LYS 81 HG2 -0.00 0.28 -0.49 -0.04 1.46 1.21 2pkuA19 LYS 81 HG3 -0.00 -0.06 -0.28 -0.04 1.46 1.08 2pkuA19 LYS 81 HD2 0.00 -0.03 -0.16 -0.04 1.69 1.47 2pkuA19 LYS 81 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.55 2pkuA19 LYS 81 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.90 2pkuA19 LYS 81 HE3 -0.00 -0.02 -0.13 -0.04 2.99 2.79 2pkuA19 THR 82 H 0.00 0.05 0.15 -0.55 8.28 7.93 2pkuA19 THR 82 HA 0.01 0.29 0.71 -0.75 4.39 4.65 2pkuA19 THR 82 HB 0.01 -0.16 0.14 -0.04 4.32 4.27 2pkuA19 THR 82 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 2pkuA19 LYS 83 H 0.02 0.07 0.28 -0.55 8.42 8.23 2pkuA19 LYS 83 HA 0.02 0.32 0.57 -0.75 4.32 4.48 2pkuA19 LYS 83 HB2 0.02 -0.08 0.15 -0.04 1.87 1.92 2pkuA19 LYS 83 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 2pkuA19 LYS 83 HG2 0.03 0.02 0.12 -0.04 1.46 1.59 2pkuA19 LYS 83 HG3 0.03 -0.06 -0.14 -0.04 1.46 1.26 2pkuA19 LYS 83 HD2 0.02 -0.01 0.02 -0.04 1.69 1.69 2pkuA19 LYS 83 HD3 0.03 0.12 0.14 -0.04 1.68 1.93 2pkuA19 LYS 83 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2pkuA19 LYS 83 HE3 0.02 0.02 0.01 -0.04 2.99 3.01 2pkuA19 VAL 84 H 0.01 0.09 -0.03 -0.55 8.24 7.77 2pkuA19 VAL 84 HA 0.01 0.12 0.40 -0.75 4.13 3.90 2pkuA19 VAL 84 HB 0.01 0.07 0.00 -0.04 2.12 2.16 2pkuA19 VAL 84 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 2pkuA19 VAL 84 HG23 0.01 -0.03 -0.00 -0.04 0.95 0.88 2pkuA19 GLU 85 H 0.01 -0.01 -0.56 -0.55 8.60 7.50 2pkuA19 GLU 85 HA 0.00 0.10 0.44 -0.75 4.29 4.08 2pkuA19 GLU 85 HB2 0.01 -0.01 0.17 -0.04 2.09 2.21 2pkuA19 GLU 85 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 2pkuA19 GLU 85 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2pkuA19 GLU 85 HG3 0.00 -0.07 0.08 -0.04 2.34 2.31 2pkuA19 VAL 86 H 0.01 0.70 -0.05 -0.55 8.24 8.36 2pkuA19 VAL 86 HA 0.01 0.02 0.36 -0.75 4.13 3.76 2pkuA19 VAL 86 HB 0.02 0.06 0.08 -0.04 2.12 2.24 2pkuA19 VAL 86 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.80 2pkuA19 VAL 86 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 2pkuA19 ALA 87 H 0.01 0.56 -0.13 -0.55 8.40 8.29 2pkuA19 ALA 87 HA 0.01 0.02 0.37 -0.75 4.34 3.98 2pkuA19 ALA 87 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 2pkuA19 LYS 88 H 0.01 0.37 -0.39 -0.55 8.42 7.85 2pkuA19 LYS 88 HA -0.00 0.04 0.42 -0.75 4.32 4.03 2pkuA19 LYS 88 HB2 0.00 0.25 0.26 -0.04 1.87 2.34 2pkuA19 LYS 88 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2pkuA19 LYS 88 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 2pkuA19 LYS 88 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 2pkuA19 LYS 88 HD2 0.00 0.14 -0.00 -0.04 1.69 1.78 2pkuA19 LYS 88 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.57 2pkuA19 LYS 88 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 2pkuA19 LYS 88 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2pkuA19 MET 89 H 0.01 0.45 -0.23 -0.55 8.47 8.15 2pkuA19 MET 89 HA 0.01 0.02 0.44 -0.75 4.52 4.23 2pkuA19 MET 89 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 2pkuA19 MET 89 HB3 0.01 0.04 0.10 -0.04 2.03 2.14 2pkuA19 MET 89 HG2 0.01 -0.01 -0.09 -0.04 2.63 2.51 2pkuA19 MET 89 HG3 0.01 -0.03 0.05 -0.04 2.56 2.55 2pkuA19 MET 89 HE3 0.01 0.00 -0.12 -0.04 2.10 1.95 2pkuA19 ILE 90 H 0.01 0.52 -0.05 -0.55 8.25 8.18 2pkuA19 ILE 90 HA 0.01 0.01 0.39 -0.75 4.18 3.84 2pkuA19 ILE 90 HB 0.01 0.09 0.05 -0.04 1.89 1.99 2pkuA19 ILE 90 HG12 0.02 0.32 0.07 -0.04 1.49 1.85 2pkuA19 ILE 90 HG13 0.02 -0.07 -0.05 -0.04 1.21 1.07 2pkuA19 ILE 90 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.85 2pkuA19 ILE 90 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2pkuA19 GLN 91 H 0.00 0.26 -0.45 -0.55 8.47 7.74 2pkuA19 GLN 91 HA -0.01 0.17 0.58 -0.75 4.36 4.35 2pkuA19 GLN 91 HB2 -0.00 0.05 0.20 -0.04 2.15 2.36 2pkuA19 GLN 91 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 2pkuA19 GLN 91 HG2 -0.02 0.01 0.07 -0.04 2.40 2.43 2pkuA19 GLN 91 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2pkuA19 GLN 91 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.84 2pkuA19 GLN 91 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.57 2pkuA19 GLU 92 H 0.00 0.24 -0.31 -0.55 8.60 7.99 2pkuA19 GLU 92 HA -0.00 0.03 0.61 -0.75 4.29 4.17 2pkuA19 GLU 92 HB2 0.00 0.05 0.26 -0.04 2.09 2.36 2pkuA19 GLU 92 HB3 0.00 -0.11 0.01 -0.04 1.99 1.85 2pkuA19 GLU 92 HG2 -0.00 0.14 0.05 -0.04 2.34 2.49 2pkuA19 GLU 92 HG3 0.00 -0.11 -0.02 -0.04 2.34 2.17 2pkuA19 VAL 93 H 0.00 0.50 0.12 -0.55 8.24 8.32 2pkuA19 VAL 93 HA 0.00 -0.08 0.41 -0.75 4.13 3.71 2pkuA19 VAL 93 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 2pkuA19 VAL 93 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 2pkuA19 VAL 93 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 2pkuA19 LYS 94 H 0.00 0.03 0.17 -0.55 8.42 8.07 2pkuA19 LYS 94 HA 0.00 0.23 0.88 -0.75 4.32 4.68 2pkuA19 LYS 94 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 2pkuA19 LYS 94 HB3 -0.00 -0.15 0.18 -0.04 1.79 1.78 2pkuA19 LYS 94 HG2 -0.00 0.29 -0.41 -0.04 1.46 1.29 2pkuA19 LYS 94 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 2pkuA19 LYS 94 HD2 -0.00 -0.09 0.02 -0.04 1.69 1.58 2pkuA19 LYS 94 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2pkuA19 LYS 94 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2pkuA19 LYS 94 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.87 2pkuA19 GLY 95 H 0.00 0.10 0.14 -0.55 8.43 8.12 2pkuA19 GLY 95 HA2 0.00 0.02 0.36 -0.51 4.01 3.89 2pkuA19 GLY 95 HA3 0.00 0.08 0.38 -0.51 4.01 3.96 2pkuA19 GLU 96 H 0.00 0.08 0.13 -0.55 8.60 8.27 2pkuA19 GLU 96 HA 0.00 0.08 0.34 -0.75 4.29 3.95 2pkuA19 GLU 96 HB2 0.00 0.03 -0.12 -0.04 2.09 1.96 2pkuA19 GLU 96 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2pkuA19 GLU 96 HG2 0.00 -0.05 0.13 -0.04 2.34 2.39 2pkuA19 GLU 96 HG3 0.00 0.03 0.15 -0.04 2.34 2.48 2pkuA19 VAL 97 H 0.01 0.74 0.41 -0.55 8.24 8.85 2pkuA19 VAL 97 HA 0.01 0.11 0.89 -0.75 4.13 4.39 2pkuA19 VAL 97 HB 0.02 -0.08 -0.02 -0.04 2.12 2.00 2pkuA19 VAL 97 HG13 0.01 0.08 -0.23 -0.04 0.97 0.79 2pkuA19 VAL 97 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 2pkuA19 THR 98 H 0.02 0.12 0.21 -0.55 8.28 8.08 2pkuA19 THR 98 HA -0.01 0.40 0.95 -0.75 4.39 4.98 2pkuA19 THR 98 HB -0.01 -0.18 0.00 -0.04 4.32 4.09 2pkuA19 THR 98 HG23 -0.12 -0.00 -0.25 -0.04 1.22 0.81 2pkuA19 ILE 99 H -0.01 0.47 0.29 -0.55 8.25 8.45 2pkuA19 ILE 99 HA 0.11 0.25 1.01 -0.75 4.18 4.79 2pkuA19 ILE 99 HB 0.09 -0.02 0.09 -0.04 1.89 2.01 2pkuA19 ILE 99 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 2pkuA19 ILE 99 HG13 0.05 0.10 -0.22 -0.04 1.21 1.11 2pkuA19 ILE 99 HG23 0.11 0.05 -0.07 -0.04 0.93 0.98 2pkuA19 ILE 99 HD13 0.03 0.03 -0.23 -0.04 0.88 0.66 2pkuA19 HIS 100 H 0.27 0.49 0.11 -0.55 8.41 8.74 2pkuA19 HIS 100 HA -0.04 0.21 0.71 -0.75 4.63 4.76 2pkuA19 HIS 100 HB2 -0.01 -0.10 -0.09 -0.04 3.26 3.03 2pkuA19 HIS 100 HB3 -0.05 0.13 -0.16 -0.04 3.20 3.07 2pkuA19 HIS 100 HD2 -0.04 0.11 -0.17 -0.04 6.97 6.82 2pkuA19 HIS 100 HE1 -0.00 -0.16 -0.15 -0.04 7.75 7.39 2pkuA19 TYR 101 H -0.19 0.66 0.37 -0.55 8.29 8.58 2pkuA19 TYR 101 HA 0.02 0.22 0.79 -0.75 4.56 4.83 2pkuA19 TYR 101 HB2 0.01 -0.12 -0.08 -0.04 3.06 2.84 2pkuA19 TYR 101 HB3 0.02 -0.06 -0.14 -0.04 2.98 2.75 2pkuA19 TYR 101 HD2 -0.00 -0.04 -0.13 -0.04 7.15 6.93 2pkuA19 TYR 101 HE2 -0.01 -0.06 -0.15 -0.04 6.85 6.59 2pkuA19 ASN 102 H 0.10 0.23 0.21 -0.55 8.53 8.52 2pkuA19 ASN 102 HA -0.05 0.24 0.84 -0.75 4.76 5.04 2pkuA19 ASN 102 HB2 -0.02 0.16 0.10 -0.04 2.88 3.08 2pkuA19 ASN 102 HB3 -0.02 0.01 -0.10 -0.04 2.79 2.64 2pkuA19 ASN 102 HD21 -0.03 0.02 -0.10 -0.04 7.03 6.88 2pkuA19 ASN 102 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.59 2pkuA19 LYS 103 H 0.03 0.34 0.12 -0.55 8.42 8.35 2pkuA19 LYS 103 HA 0.11 0.10 0.73 -0.75 4.32 4.50 2pkuA19 LYS 103 HB2 0.06 -0.03 0.22 -0.04 1.87 2.08 2pkuA19 LYS 103 HB3 0.08 0.02 0.01 -0.04 1.79 1.85 2pkuA19 LYS 103 HG2 0.20 -0.03 -0.04 -0.04 1.46 1.55 2pkuA19 LYS 103 HG3 0.25 0.11 0.05 -0.04 1.46 1.82 2pkuA19 LYS 103 HD2 0.15 0.03 0.02 -0.04 1.69 1.85 2pkuA19 LYS 103 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 2pkuA19 LYS 103 HE2 0.15 0.01 -0.03 -0.04 2.99 3.08 2pkuA19 LYS 103 HE3 0.13 0.03 -0.02 -0.04 2.99 3.09 2pkuA19 LEU 104 H 0.08 0.29 0.14 -0.55 8.37 8.32 2pkuA19 LEU 104 HA 0.04 0.26 0.76 -0.75 4.35 4.65 2pkuA19 LEU 104 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 2pkuA19 LEU 104 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 2pkuA19 LEU 104 HG 0.01 -0.01 -0.39 -0.04 1.64 1.21 2pkuA19 LEU 104 HD13 0.03 0.07 0.04 -0.04 0.93 1.02 2pkuA19 LEU 104 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81