============================================================================= 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 17.901 -16.454 8.452 -99.200 -91.000 TYR 31 0.840 5.108 -8.633 4.528 -99.200 -91.000 PHE 36 1.000 -0.279 2.513 14.391 -99.200 -91.000 HIS 83 0.900 7.924 3.846 -6.536 -99.200 -91.000 TYR 84 0.840 0.190 1.513 -3.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pkuA17 THR 18 HA 0.02 0.14 0.25 -0.75 4.39 4.04 2pkuA17 THR 18 HB 0.03 -0.10 -0.11 -0.04 4.32 4.10 2pkuA17 THR 18 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 2pkuA17 VAL 19 H 0.04 0.14 0.04 -0.55 8.24 7.91 2pkuA17 VAL 19 HA 0.01 0.24 0.87 -0.75 4.13 4.49 2pkuA17 VAL 19 HB 0.05 -0.17 0.21 -0.04 2.12 2.17 2pkuA17 VAL 19 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2pkuA17 VAL 19 HG23 0.02 0.08 -0.27 -0.04 0.95 0.75 2pkuA17 PRO 20 HA -0.03 0.06 0.41 -0.51 4.44 4.37 2pkuA17 PRO 20 HB2 -0.02 -0.00 0.17 -0.04 2.28 2.39 2pkuA17 PRO 20 HB3 -0.01 0.01 0.04 -0.04 2.02 2.03 2pkuA17 PRO 20 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2pkuA17 PRO 20 HG3 0.00 0.03 0.02 -0.04 2.03 2.03 2pkuA17 PRO 20 HD2 -0.00 0.11 0.13 -0.04 3.68 3.88 2pkuA17 PRO 20 HD3 0.00 0.20 -0.19 -0.04 3.65 3.63 2pkuA17 GLY 21 H -0.23 0.77 0.55 -0.55 8.43 8.98 2pkuA17 GLY 21 HA2 -0.20 0.10 0.92 -0.51 4.01 4.32 2pkuA17 GLY 21 HA3 -0.36 0.02 0.32 -0.51 4.01 3.48 2pkuA17 LYS 22 H -0.26 0.22 0.17 -0.55 8.42 7.99 2pkuA17 LYS 22 HA -0.43 0.24 1.23 -0.75 4.32 4.60 2pkuA17 LYS 22 HB2 -0.71 -0.05 -0.22 -0.04 1.87 0.86 2pkuA17 LYS 22 HB3 -0.55 -0.03 -0.11 -0.04 1.79 1.06 2pkuA17 LYS 22 HG2 -0.17 0.03 0.03 -0.04 1.46 1.31 2pkuA17 LYS 22 HG3 -0.20 0.01 -0.06 -0.04 1.46 1.16 2pkuA17 LYS 22 HD2 -0.67 -0.07 -0.18 -0.04 1.69 0.73 2pkuA17 LYS 22 HD3 -0.04 0.04 -0.08 -0.04 1.68 1.55 2pkuA17 LYS 22 HE2 -0.09 0.01 -0.10 -0.04 2.99 2.78 2pkuA17 LYS 22 HE3 -0.12 -0.04 -0.16 -0.04 2.99 2.62 2pkuA17 VAL 23 H -0.03 0.55 0.34 -0.55 8.24 8.54 2pkuA17 VAL 23 HA 0.01 0.22 0.95 -0.75 4.13 4.55 2pkuA17 VAL 23 HB 0.29 0.07 -0.12 -0.04 2.12 2.32 2pkuA17 VAL 23 HG13 0.20 -0.01 -0.01 -0.04 0.97 1.10 2pkuA17 VAL 23 HG23 0.06 0.02 -0.16 -0.04 0.95 0.82 2pkuA17 THR 24 H 0.00 0.21 0.05 -0.55 8.28 8.00 2pkuA17 THR 24 HA -0.01 0.09 0.70 -0.75 4.39 4.41 2pkuA17 THR 24 HB -0.00 -0.00 0.17 -0.04 4.32 4.44 2pkuA17 THR 24 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 2pkuA17 LEU 25 H 0.02 0.29 0.10 -0.55 8.37 8.24 2pkuA17 LEU 25 HA 0.02 0.06 0.44 -0.75 4.35 4.12 2pkuA17 LEU 25 HB2 0.03 0.11 0.03 -0.04 1.64 1.76 2pkuA17 LEU 25 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 2pkuA17 LEU 25 HG 0.04 -0.06 -0.15 -0.04 1.64 1.43 2pkuA17 LEU 25 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 2pkuA17 LEU 25 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2pkuA17 GLN 26 H 0.01 0.14 0.14 -0.55 8.47 8.21 2pkuA17 GLN 26 HA 0.01 0.12 0.90 -0.75 4.36 4.64 2pkuA17 GLN 26 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 2pkuA17 GLN 26 HB3 0.01 0.10 -0.07 -0.04 2.02 2.02 2pkuA17 GLN 26 HG2 0.01 0.00 -0.05 -0.04 2.40 2.31 2pkuA17 GLN 26 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.26 2pkuA17 GLN 26 HE21 0.01 -0.05 -0.24 -0.04 6.97 6.64 2pkuA17 GLN 26 HE22 0.01 0.13 -0.03 -0.04 7.69 7.76 2pkuA17 LYS 27 H 0.01 0.21 0.03 -0.55 8.42 8.11 2pkuA17 LYS 27 HA 0.01 -0.06 0.33 -0.75 4.32 3.84 2pkuA17 LYS 27 HB2 0.00 -0.07 0.15 -0.04 1.87 1.91 2pkuA17 LYS 27 HB3 0.00 0.02 -0.02 -0.04 1.79 1.75 2pkuA17 LYS 27 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.37 2pkuA17 LYS 27 HG3 0.01 -0.01 0.06 -0.04 1.46 1.47 2pkuA17 LYS 27 HD2 0.00 0.23 0.00 -0.04 1.69 1.88 2pkuA17 LYS 27 HD3 0.00 -0.36 -0.43 -0.04 1.68 0.85 2pkuA17 LYS 27 HE2 0.01 -0.15 -0.12 -0.04 2.99 2.69 2pkuA17 LYS 27 HE3 0.01 0.50 0.04 -0.04 2.99 3.49 2pkuA17 ASP 28 H 0.00 -0.01 -0.19 -0.55 8.40 7.65 2pkuA17 ASP 28 HA 0.00 0.20 0.50 -0.75 4.63 4.58 2pkuA17 ASP 28 HB2 0.00 0.23 0.13 -0.04 2.71 3.04 2pkuA17 ASP 28 HB3 -0.00 -0.21 0.09 -0.04 2.70 2.54 2pkuA17 ALA 29 H -0.00 0.21 0.17 -0.55 8.40 8.24 2pkuA17 ALA 29 HA -0.00 0.13 0.41 -0.75 4.34 4.12 2pkuA17 ALA 29 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2pkuA17 GLN 30 H -0.01 -0.00 -0.40 -0.55 8.47 7.51 2pkuA17 GLN 30 HA -0.01 0.26 0.76 -0.75 4.36 4.61 2pkuA17 GLN 30 HB2 -0.03 0.00 0.10 -0.04 2.15 2.19 2pkuA17 GLN 30 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 2pkuA17 GLN 30 HG2 -0.03 0.05 0.00 -0.04 2.40 2.38 2pkuA17 GLN 30 HG3 -0.02 -0.08 -0.06 -0.04 2.39 2.20 2pkuA17 GLN 30 HE21 -0.02 0.03 0.03 -0.04 6.97 6.96 2pkuA17 GLN 30 HE22 -0.01 0.08 0.04 -0.04 7.69 7.76 2pkuA17 ASN 31 H -0.01 0.51 -0.55 -0.55 8.53 7.95 2pkuA17 ASN 31 HA -0.00 0.02 0.25 -0.75 4.76 4.27 2pkuA17 ASN 31 HB2 -0.00 -0.03 -0.13 -0.04 2.88 2.68 2pkuA17 ASN 31 HB3 -0.01 0.14 0.06 -0.04 2.79 2.94 2pkuA17 ASN 31 HD21 -0.00 -0.07 0.18 -0.04 7.03 7.09 2pkuA17 ASN 31 HD22 0.00 0.29 0.12 -0.04 7.74 8.11 2pkuA17 LEU 32 H -0.01 -0.05 -0.50 -0.55 8.37 7.27 2pkuA17 LEU 32 HA -0.00 0.24 0.87 -0.75 4.35 4.70 2pkuA17 LEU 32 HB2 -0.03 -0.06 0.02 -0.04 1.64 1.53 2pkuA17 LEU 32 HB3 -0.03 -0.13 0.01 -0.04 1.64 1.45 2pkuA17 LEU 32 HG -0.02 0.31 -0.48 -0.04 1.64 1.41 2pkuA17 LEU 32 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 2pkuA17 LEU 32 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 2pkuA17 ILE 33 H 0.01 0.32 0.03 -0.55 8.25 8.05 2pkuA17 ILE 33 HA 0.01 0.12 0.45 -0.75 4.18 4.01 2pkuA17 ILE 33 HB 0.02 -0.03 -0.05 -0.04 1.89 1.79 2pkuA17 ILE 33 HG12 0.02 0.06 0.00 -0.04 1.49 1.53 2pkuA17 ILE 33 HG13 0.03 -0.09 -0.19 -0.04 1.21 0.92 2pkuA17 ILE 33 HG23 0.02 0.08 -0.23 -0.04 0.93 0.75 2pkuA17 ILE 33 HD13 0.03 0.02 -0.15 -0.04 0.88 0.74 2pkuA17 GLY 34 H 0.02 0.02 -0.42 -0.55 8.43 7.50 2pkuA17 GLY 34 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 2pkuA17 GLY 34 HA3 0.06 0.13 0.63 -0.51 4.01 4.31 2pkuA17 ILE 35 H 0.07 0.19 0.03 -0.55 8.25 7.99 2pkuA17 ILE 35 HA 0.10 0.07 0.57 -0.75 4.18 4.16 2pkuA17 ILE 35 HB 0.04 0.03 -0.18 -0.04 1.89 1.74 2pkuA17 ILE 35 HG12 0.04 -0.05 -0.33 -0.04 1.49 1.11 2pkuA17 ILE 35 HG13 0.04 -0.02 0.03 -0.04 1.21 1.22 2pkuA17 ILE 35 HG23 0.03 0.00 -0.21 -0.04 0.93 0.72 2pkuA17 ILE 35 HD13 0.04 0.01 -0.16 -0.04 0.88 0.72 2pkuA17 SER 36 H 0.10 0.43 0.21 -0.55 8.46 8.65 2pkuA17 SER 36 HA 0.08 0.11 0.78 -0.75 4.49 4.71 2pkuA17 SER 36 HB2 0.24 0.01 0.12 -0.04 3.95 4.27 2pkuA17 SER 36 HB3 0.05 -0.10 0.28 -0.04 3.93 4.12 2pkuA17 ILE 37 H 0.01 0.16 0.21 -0.55 8.25 8.09 2pkuA17 ILE 37 HA -0.03 0.19 0.94 -0.75 4.18 4.53 2pkuA17 ILE 37 HB -0.06 -0.04 -0.00 -0.04 1.89 1.76 2pkuA17 ILE 37 HG12 0.00 0.02 0.02 -0.04 1.49 1.50 2pkuA17 ILE 37 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.07 2pkuA17 ILE 37 HG23 0.02 -0.01 -0.31 -0.04 0.93 0.59 2pkuA17 ILE 37 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 2pkuA17 GLY 38 H -0.22 0.31 0.20 -0.55 8.43 8.17 2pkuA17 GLY 38 HA2 -0.14 0.04 0.71 -0.51 4.01 4.10 2pkuA17 GLY 38 HA3 -0.33 0.07 0.33 -0.51 4.01 3.57 2pkuA17 GLY 39 H -0.11 0.22 0.21 -0.55 8.43 8.21 2pkuA17 GLY 39 HA2 -0.10 0.27 0.47 -0.51 4.01 4.13 2pkuA17 GLY 39 HA3 -0.08 0.04 0.27 -0.51 4.01 3.73 2pkuA17 GLY 40 H 0.01 0.70 0.14 -0.55 8.43 8.73 2pkuA17 GLY 40 HA2 0.01 0.07 0.82 -0.51 4.01 4.40 2pkuA17 GLY 40 HA3 0.04 -0.05 0.37 -0.51 4.01 3.85 2pkuA17 ALA 41 H 0.09 0.13 0.00 -0.55 8.40 8.08 2pkuA17 ALA 41 HA 0.03 0.14 0.41 -0.75 4.34 4.17 2pkuA17 ALA 41 HB3 0.04 0.03 -0.10 -0.04 1.41 1.34 2pkuA17 GLN 42 H 0.00 0.25 0.06 -0.55 8.47 8.23 2pkuA17 GLN 42 HA -0.08 0.09 0.41 -0.75 4.36 4.02 2pkuA17 GLN 42 HB2 -0.07 -0.04 -0.32 -0.04 2.15 1.68 2pkuA17 GLN 42 HB3 -0.40 0.02 0.30 -0.04 2.02 1.90 2pkuA17 GLN 42 HG2 -0.31 0.02 0.00 -0.04 2.40 2.07 2pkuA17 GLN 42 HG3 -0.21 0.02 0.03 -0.04 2.39 2.19 2pkuA17 GLN 42 HE21 -0.09 0.01 0.02 -0.04 6.97 6.88 2pkuA17 GLN 42 HE22 -0.05 0.01 0.02 -0.04 7.69 7.63 2pkuA17 TYR 43 H 0.11 0.66 0.33 -0.55 8.29 8.83 2pkuA17 TYR 43 HA 0.01 0.11 0.48 -0.75 4.56 4.41 2pkuA17 TYR 43 HB2 0.01 -0.04 0.08 -0.04 3.06 3.07 2pkuA17 TYR 43 HB3 0.01 0.03 0.07 -0.04 2.98 3.05 2pkuA17 TYR 43 HD2 0.01 0.09 0.13 -0.04 7.15 7.34 2pkuA17 TYR 43 HE2 0.00 0.00 0.03 -0.04 6.85 6.85 2pkuA17 CYS 44 H 0.13 -0.06 -0.53 -0.55 8.50 7.50 2pkuA17 CYS 44 HA 0.08 0.23 0.53 -0.75 4.58 4.66 2pkuA17 CYS 44 HB2 0.09 -0.05 -0.23 -0.04 2.97 2.74 2pkuA17 CYS 44 HB3 0.06 -0.07 0.11 -0.04 2.97 3.04 2pkuA17 PRO 45 HA 0.03 0.09 0.19 -0.51 4.44 4.23 2pkuA17 PRO 45 HB2 0.02 0.20 -0.01 -0.04 2.28 2.45 2pkuA17 PRO 45 HB3 0.01 -0.18 0.09 -0.04 2.02 1.90 2pkuA17 PRO 45 HG2 0.03 0.07 0.00 -0.04 2.03 2.09 2pkuA17 PRO 45 HG3 0.01 0.08 0.03 -0.04 2.03 2.10 2pkuA17 PRO 45 HD2 0.04 0.21 -0.08 -0.04 3.68 3.82 2pkuA17 PRO 45 HD3 0.03 0.12 -0.45 -0.04 3.65 3.31 2pkuA17 CYS 46 H 0.07 0.05 -0.25 -0.55 8.50 7.83 2pkuA17 CYS 46 HA 0.08 0.05 0.43 -0.75 4.58 4.39 2pkuA17 CYS 46 HB2 0.20 -0.01 0.06 -0.04 2.97 3.18 2pkuA17 CYS 46 HB3 0.16 0.06 -0.02 -0.04 2.97 3.13 2pkuA17 LEU 47 H 0.08 0.16 0.28 -0.55 8.37 8.34 2pkuA17 LEU 47 HA -0.12 0.33 0.94 -0.75 4.35 4.74 2pkuA17 LEU 47 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 2pkuA17 LEU 47 HB3 -0.00 -0.11 -0.12 -0.04 1.64 1.36 2pkuA17 LEU 47 HG -0.06 -0.10 -0.21 -0.04 1.64 1.23 2pkuA17 LEU 47 HD13 -0.00 0.02 -0.21 -0.04 0.93 0.69 2pkuA17 LEU 47 HD23 -0.01 -0.04 -0.28 -0.04 0.89 0.53 2pkuA17 TYR 48 H -0.45 0.52 0.33 -0.55 8.29 8.15 2pkuA17 TYR 48 HA 0.04 -0.14 0.87 -0.75 4.56 4.58 2pkuA17 TYR 48 HB2 0.02 0.20 0.21 -0.04 3.06 3.45 2pkuA17 TYR 48 HB3 0.03 0.03 -0.04 -0.04 2.98 2.96 2pkuA17 TYR 48 HD2 0.02 0.12 -0.31 -0.04 7.15 6.93 2pkuA17 TYR 48 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.75 2pkuA17 ILE 49 H 0.16 0.18 0.24 -0.55 8.25 8.28 2pkuA17 ILE 49 HA 0.03 0.13 0.64 -0.75 4.18 4.24 2pkuA17 ILE 49 HB 0.05 0.15 -0.04 -0.04 1.89 2.02 2pkuA17 ILE 49 HG12 0.04 0.02 -0.14 -0.04 1.49 1.37 2pkuA17 ILE 49 HG13 0.08 -0.15 -0.02 -0.04 1.21 1.08 2pkuA17 ILE 49 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 2pkuA17 ILE 49 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.70 2pkuA17 VAL 50 H 0.03 0.56 0.24 -0.55 8.24 8.52 2pkuA17 VAL 50 HA 0.09 0.22 0.94 -0.75 4.13 4.62 2pkuA17 VAL 50 HB 0.02 -0.01 -0.04 -0.04 2.12 2.06 2pkuA17 VAL 50 HG13 0.02 0.03 -0.33 -0.04 0.97 0.64 2pkuA17 VAL 50 HG23 0.01 0.05 -0.10 -0.04 0.95 0.87 2pkuA17 GLN 51 H -0.01 0.19 0.22 -0.55 8.47 8.33 2pkuA17 GLN 51 HA -0.07 -0.01 0.55 -0.75 4.36 4.08 2pkuA17 GLN 51 HB2 -0.08 0.21 -0.09 -0.04 2.15 2.15 2pkuA17 GLN 51 HB3 -0.16 -0.05 -0.07 -0.04 2.02 1.70 2pkuA17 GLN 51 HG2 -0.26 -0.01 -0.02 -0.04 2.40 2.06 2pkuA17 GLN 51 HG3 -0.26 0.19 0.04 -0.04 2.39 2.31 2pkuA17 GLN 51 HE21 -0.09 -0.27 0.24 -0.04 6.97 6.81 2pkuA17 GLN 51 HE22 -0.07 0.05 0.11 -0.04 7.69 7.74 2pkuA17 VAL 52 H -0.11 0.15 0.20 -0.55 8.24 7.92 2pkuA17 VAL 52 HA 0.02 0.08 0.83 -0.75 4.13 4.31 2pkuA17 VAL 52 HB -0.04 0.03 0.02 -0.04 2.12 2.09 2pkuA17 VAL 52 HG13 0.05 0.08 0.11 -0.04 0.97 1.16 2pkuA17 VAL 52 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 2pkuA17 PHE 53 H 0.21 0.19 0.13 -0.55 8.34 8.32 2pkuA17 PHE 53 HA -0.00 0.20 0.93 -0.75 4.62 4.99 2pkuA17 PHE 53 HB2 -0.00 -0.04 0.05 -0.04 3.15 3.11 2pkuA17 PHE 53 HB3 -0.00 0.09 0.06 -0.04 3.06 3.17 2pkuA17 PHE 53 HD2 -0.00 -0.05 -0.07 -0.04 7.28 7.11 2pkuA17 PHE 53 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 2pkuA17 PHE 53 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 2pkuA17 ASP 54 H 0.13 0.13 0.15 -0.55 8.40 8.26 2pkuA17 ASP 54 HA 0.04 0.08 0.48 -0.75 4.63 4.48 2pkuA17 ASP 54 HB2 0.04 0.03 0.14 -0.04 2.71 2.87 2pkuA17 ASP 54 HB3 0.05 0.04 0.00 -0.04 2.70 2.75 2pkuA17 ASN 55 H 0.03 0.17 0.15 -0.55 8.53 8.34 2pkuA17 ASN 55 HA 0.02 0.04 0.32 -0.75 4.76 4.39 2pkuA17 ASN 55 HB2 0.03 0.23 -0.09 -0.04 2.88 3.02 2pkuA17 ASN 55 HB3 0.02 -0.02 0.21 -0.04 2.79 2.96 2pkuA17 ASN 55 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2pkuA17 ASN 55 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2pkuA17 THR 56 H 0.04 0.06 -0.35 -0.55 8.28 7.48 2pkuA17 THR 56 HA 0.02 0.25 0.94 -0.75 4.39 4.84 2pkuA17 THR 56 HB 0.05 0.30 0.30 -0.04 4.32 4.93 2pkuA17 THR 56 HG23 0.10 -0.01 -0.18 -0.04 1.22 1.09 2pkuA17 PRO 57 HA 0.01 0.08 0.41 -0.51 4.44 4.43 2pkuA17 PRO 57 HB2 0.01 -0.05 0.07 -0.04 2.28 2.27 2pkuA17 PRO 57 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2pkuA17 PRO 57 HG2 0.02 0.05 0.34 -0.04 2.03 2.40 2pkuA17 PRO 57 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 2pkuA17 PRO 57 HD2 0.02 0.29 0.35 -0.04 3.68 4.30 2pkuA17 PRO 57 HD3 0.01 0.09 0.25 -0.04 3.65 3.96 2pkuA17 ALA 58 H 0.02 0.46 -0.06 -0.55 8.40 8.28 2pkuA17 ALA 58 HA 0.00 0.03 0.54 -0.75 4.34 4.16 2pkuA17 ALA 58 HB3 0.02 0.10 0.06 -0.04 1.41 1.54 2pkuA17 ALA 59 H 0.02 0.15 -0.11 -0.55 8.40 7.92 2pkuA17 ALA 59 HA -0.01 0.13 0.64 -0.75 4.34 4.34 2pkuA17 ALA 59 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2pkuA17 LEU 60 H 0.01 0.49 -0.06 -0.55 8.37 8.27 2pkuA17 LEU 60 HA 0.00 0.06 0.49 -0.75 4.35 4.15 2pkuA17 LEU 60 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 2pkuA17 LEU 60 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.58 2pkuA17 LEU 60 HG 0.02 -0.05 -0.03 -0.04 1.64 1.54 2pkuA17 LEU 60 HD13 0.01 -0.03 -0.40 -0.04 0.93 0.47 2pkuA17 LEU 60 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 2pkuA17 ASP 61 H 0.00 0.20 -0.31 -0.55 8.40 7.75 2pkuA17 ASP 61 HA 0.00 0.10 0.54 -0.75 4.63 4.52 2pkuA17 ASP 61 HB2 0.00 0.18 0.20 -0.04 2.71 3.05 2pkuA17 ASP 61 HB3 0.00 -0.04 -0.13 -0.04 2.70 2.50 2pkuA17 GLY 62 H -0.01 0.19 -0.20 -0.55 8.43 7.86 2pkuA17 GLY 62 HA2 -0.03 0.01 0.24 -0.51 4.01 3.73 2pkuA17 GLY 62 HA3 -0.02 0.16 0.55 -0.51 4.01 4.20 2pkuA17 THR 63 H -0.06 0.17 0.11 -0.55 8.28 7.95 2pkuA17 THR 63 HA -0.07 0.24 0.79 -0.75 4.39 4.60 2pkuA17 THR 63 HB -0.03 -0.10 0.02 -0.04 4.32 4.17 2pkuA17 THR 63 HG23 0.15 -0.00 -0.09 -0.04 1.22 1.24 2pkuA17 VAL 64 H -0.12 0.11 0.16 -0.55 8.24 7.85 2pkuA17 VAL 64 HA -0.42 0.19 0.85 -0.75 4.13 3.99 2pkuA17 VAL 64 HB -0.10 -0.01 -0.07 -0.04 2.12 1.90 2pkuA17 VAL 64 HG13 -0.15 -0.00 -0.16 -0.04 0.97 0.62 2pkuA17 VAL 64 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.89 2pkuA17 ALA 65 H -0.14 0.27 0.09 -0.55 8.40 8.06 2pkuA17 ALA 65 HA -0.04 -0.00 0.24 -0.75 4.34 3.78 2pkuA17 ALA 65 HB3 -0.06 0.06 -0.19 -0.04 1.41 1.18 2pkuA17 ALA 66 H -0.04 0.07 0.02 -0.55 8.40 7.90 2pkuA17 ALA 66 HA 0.01 0.06 0.16 -0.75 4.34 3.82 2pkuA17 ALA 66 HB3 -0.02 0.02 0.14 -0.04 1.41 1.50 2pkuA17 GLY 67 H 0.02 0.26 0.18 -0.55 8.43 8.34 2pkuA17 GLY 67 HA2 -0.02 0.00 0.37 -0.51 4.01 3.85 2pkuA17 GLY 67 HA3 -0.02 0.21 0.88 -0.51 4.01 4.57 2pkuA17 ASP 68 H -0.01 0.38 0.02 -0.55 8.40 8.24 2pkuA17 ASP 68 HA 0.05 0.31 0.74 -0.75 4.63 4.97 2pkuA17 ASP 68 HB2 -0.07 -0.05 0.09 -0.04 2.71 2.64 2pkuA17 ASP 68 HB3 0.05 -0.11 -0.03 -0.04 2.70 2.56 2pkuA17 GLU 69 H 0.13 0.27 0.27 -0.55 8.60 8.73 2pkuA17 GLU 69 HA 0.17 0.06 1.12 -0.75 4.29 4.88 2pkuA17 GLU 69 HB2 0.05 0.07 -0.01 -0.04 2.09 2.16 2pkuA17 GLU 69 HB3 0.08 -0.04 0.23 -0.04 1.99 2.22 2pkuA17 GLU 69 HG2 0.11 0.07 -0.20 -0.04 2.34 2.28 2pkuA17 GLU 69 HG3 0.17 0.06 -0.01 -0.04 2.34 2.52 2pkuA17 ILE 70 H 0.14 -0.03 0.20 -0.55 8.25 8.02 2pkuA17 ILE 70 HA 0.16 0.10 0.49 -0.75 4.18 4.18 2pkuA17 ILE 70 HB 0.10 -0.05 -0.03 -0.04 1.89 1.87 2pkuA17 ILE 70 HG12 0.08 -0.08 -0.22 -0.04 1.49 1.23 2pkuA17 ILE 70 HG13 0.11 0.02 -0.02 -0.04 1.21 1.28 2pkuA17 ILE 70 HG23 0.06 -0.00 -0.22 -0.04 0.93 0.73 2pkuA17 ILE 70 HD13 0.06 -0.00 -0.14 -0.04 0.88 0.75 2pkuA17 THR 71 H 0.12 0.60 0.34 -0.55 8.28 8.80 2pkuA17 THR 71 HA 0.05 0.01 0.49 -0.75 4.39 4.19 2pkuA17 THR 71 HB 0.06 0.19 -0.16 -0.04 4.32 4.37 2pkuA17 THR 71 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 2pkuA17 GLY 72 H 0.09 0.18 0.17 -0.55 8.43 8.33 2pkuA17 GLY 72 HA2 -0.02 0.06 0.55 -0.51 4.01 4.10 2pkuA17 GLY 72 HA3 -0.04 0.14 0.50 -0.51 4.01 4.10 2pkuA17 VAL 73 H 0.06 0.78 0.06 -0.55 8.24 8.59 2pkuA17 VAL 73 HA 0.14 0.30 0.83 -0.75 4.13 4.64 2pkuA17 VAL 73 HB 0.05 -0.02 -0.05 -0.04 2.12 2.06 2pkuA17 VAL 73 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 2pkuA17 VAL 73 HG23 0.06 -0.02 -0.29 -0.04 0.95 0.66 2pkuA17 ASN 74 H 0.09 0.58 0.16 -0.55 8.53 8.81 2pkuA17 ASN 74 HA 0.06 0.03 0.37 -0.75 4.76 4.46 2pkuA17 ASN 74 HB2 0.04 0.00 -0.38 -0.04 2.88 2.50 2pkuA17 ASN 74 HB3 0.04 0.02 0.28 -0.04 2.79 3.09 2pkuA17 ASN 74 HD21 0.03 -0.10 0.13 -0.04 7.03 7.05 2pkuA17 ASN 74 HD22 0.02 0.19 0.05 -0.04 7.74 7.96 2pkuA17 GLY 75 H 0.30 0.01 -0.47 -0.55 8.43 7.72 2pkuA17 GLY 75 HA2 0.22 -0.01 0.24 -0.51 4.01 3.96 2pkuA17 GLY 75 HA3 0.07 0.20 0.66 -0.51 4.01 4.43 2pkuA17 ARG 76 H 0.03 0.38 -0.60 -0.55 8.46 7.72 2pkuA17 ARG 76 HA -0.04 0.10 0.50 -0.75 4.34 4.15 2pkuA17 ARG 76 HB2 0.00 0.06 0.02 -0.04 1.90 1.94 2pkuA17 ARG 76 HB3 -0.01 -0.04 0.12 -0.04 1.80 1.83 2pkuA17 ARG 76 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 2pkuA17 ARG 76 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 2pkuA17 ARG 76 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 2pkuA17 ARG 76 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 2pkuA17 SER 77 H -0.04 0.16 0.18 -0.55 8.46 8.22 2pkuA17 SER 77 HA -0.08 0.23 0.87 -0.75 4.49 4.75 2pkuA17 SER 77 HB2 -0.03 -0.13 0.06 -0.04 3.95 3.81 2pkuA17 SER 77 HB3 -0.07 0.14 0.08 -0.04 3.93 4.03 2pkuA17 ILE 78 H -0.01 0.23 -0.12 -0.55 8.25 7.80 2pkuA17 ILE 78 HA 0.00 0.20 0.85 -0.75 4.18 4.48 2pkuA17 ILE 78 HB 0.02 0.04 -0.01 -0.04 1.89 1.89 2pkuA17 ILE 78 HG12 0.05 -0.05 -0.18 -0.04 1.49 1.26 2pkuA17 ILE 78 HG13 0.03 -0.11 -0.22 -0.04 1.21 0.87 2pkuA17 ILE 78 HG23 0.02 0.01 -0.31 -0.04 0.93 0.61 2pkuA17 ILE 78 HD13 0.04 0.04 -0.40 -0.04 0.88 0.52 2pkuA17 LYS 79 H 0.00 0.04 0.05 -0.55 8.42 7.96 2pkuA17 LYS 79 HA 0.02 0.16 0.44 -0.75 4.32 4.19 2pkuA17 LYS 79 HB2 0.00 -0.03 0.18 -0.04 1.87 1.98 2pkuA17 LYS 79 HB3 0.01 0.03 -0.05 -0.04 1.79 1.74 2pkuA17 LYS 79 HG2 0.03 0.03 0.14 -0.04 1.46 1.62 2pkuA17 LYS 79 HG3 0.03 0.05 0.10 -0.04 1.46 1.59 2pkuA17 LYS 79 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2pkuA17 LYS 79 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2pkuA17 LYS 79 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 2pkuA17 LYS 79 HE3 0.02 0.02 0.00 -0.04 2.99 3.00 2pkuA17 GLY 80 H 0.00 -0.07 -0.41 -0.55 8.43 7.41 2pkuA17 GLY 80 HA2 0.00 0.16 0.63 -0.51 4.01 4.29 2pkuA17 GLY 80 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.67 2pkuA17 LYS 81 H 0.00 -0.08 -0.32 -0.55 8.42 7.46 2pkuA17 LYS 81 HA 0.00 0.04 0.48 -0.75 4.32 4.08 2pkuA17 LYS 81 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 2pkuA17 LYS 81 HB3 0.00 -0.11 0.08 -0.04 1.79 1.72 2pkuA17 LYS 81 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.36 2pkuA17 LYS 81 HG3 0.00 0.07 0.12 -0.04 1.46 1.61 2pkuA17 LYS 81 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.53 2pkuA17 LYS 81 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2pkuA17 LYS 81 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2pkuA17 LYS 81 HE3 0.00 0.05 -0.02 -0.04 2.99 2.98 2pkuA17 THR 82 H 0.01 0.02 0.18 -0.55 8.28 7.94 2pkuA17 THR 82 HA 0.01 0.42 0.70 -0.75 4.39 4.76 2pkuA17 THR 82 HB 0.01 -0.23 0.08 -0.04 4.32 4.13 2pkuA17 THR 82 HG23 0.01 0.07 0.09 -0.04 1.22 1.35 2pkuA17 LYS 83 H -0.00 0.37 0.09 -0.55 8.42 8.32 2pkuA17 LYS 83 HA -0.01 0.08 0.30 -0.75 4.32 3.93 2pkuA17 LYS 83 HB2 -0.03 0.12 -0.07 -0.04 1.87 1.85 2pkuA17 LYS 83 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2pkuA17 LYS 83 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 2pkuA17 LYS 83 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.28 2pkuA17 LYS 83 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 2pkuA17 LYS 83 HD3 -0.04 0.18 0.19 -0.04 1.68 1.97 2pkuA17 LYS 83 HE2 -0.01 -0.07 -0.09 -0.04 2.99 2.78 2pkuA17 LYS 83 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2pkuA17 VAL 84 H -0.00 0.10 -0.24 -0.55 8.24 7.55 2pkuA17 VAL 84 HA -0.00 0.11 0.43 -0.75 4.13 3.92 2pkuA17 VAL 84 HB -0.00 0.04 0.06 -0.04 2.12 2.18 2pkuA17 VAL 84 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2pkuA17 VAL 84 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 2pkuA17 GLU 85 H 0.00 0.06 -0.34 -0.55 8.60 7.78 2pkuA17 GLU 85 HA 0.00 0.11 0.43 -0.75 4.29 4.07 2pkuA17 GLU 85 HB2 0.00 0.03 0.20 -0.04 2.09 2.28 2pkuA17 GLU 85 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 2pkuA17 GLU 85 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 2pkuA17 GLU 85 HG3 0.00 -0.00 0.08 -0.04 2.34 2.38 2pkuA17 VAL 86 H 0.00 0.65 -0.10 -0.55 8.24 8.25 2pkuA17 VAL 86 HA 0.01 0.04 0.33 -0.75 4.13 3.75 2pkuA17 VAL 86 HB 0.00 0.04 -0.00 -0.04 2.12 2.11 2pkuA17 VAL 86 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 2pkuA17 VAL 86 HG23 0.01 0.06 -0.16 -0.04 0.95 0.82 2pkuA17 ALA 87 H 0.00 0.50 -0.20 -0.55 8.40 8.16 2pkuA17 ALA 87 HA 0.01 -0.00 0.36 -0.75 4.34 3.95 2pkuA17 ALA 87 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2pkuA17 LYS 88 H 0.00 0.47 -0.16 -0.55 8.42 8.17 2pkuA17 LYS 88 HA 0.00 0.02 0.38 -0.75 4.32 3.97 2pkuA17 LYS 88 HB2 0.00 0.24 0.19 -0.04 1.87 2.27 2pkuA17 LYS 88 HB3 0.00 0.02 -0.04 -0.04 1.79 1.73 2pkuA17 LYS 88 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 2pkuA17 LYS 88 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 2pkuA17 LYS 88 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2pkuA17 LYS 88 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2pkuA17 LYS 88 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2pkuA17 LYS 88 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2pkuA17 MET 89 H 0.01 0.36 -0.51 -0.55 8.47 7.78 2pkuA17 MET 89 HA 0.01 0.02 0.41 -0.75 4.52 4.20 2pkuA17 MET 89 HB2 0.01 0.10 0.10 -0.04 2.15 2.32 2pkuA17 MET 89 HB3 0.01 0.11 0.20 -0.04 2.03 2.31 2pkuA17 MET 89 HG2 0.02 -0.02 -0.17 -0.04 2.63 2.41 2pkuA17 MET 89 HG3 0.01 -0.02 -0.03 -0.04 2.56 2.48 2pkuA17 MET 89 HE3 0.01 0.01 -0.09 -0.04 2.10 1.98 2pkuA17 ILE 90 H 0.01 0.63 0.02 -0.55 8.25 8.37 2pkuA17 ILE 90 HA 0.02 -0.01 0.38 -0.75 4.18 3.81 2pkuA17 ILE 90 HB 0.01 0.09 0.12 -0.04 1.89 2.07 2pkuA17 ILE 90 HG12 0.02 0.33 0.07 -0.04 1.49 1.86 2pkuA17 ILE 90 HG13 0.03 -0.08 -0.05 -0.04 1.21 1.06 2pkuA17 ILE 90 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 2pkuA17 ILE 90 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2pkuA17 GLN 91 H 0.01 0.43 -0.18 -0.55 8.47 8.18 2pkuA17 GLN 91 HA 0.00 0.08 0.46 -0.75 4.36 4.15 2pkuA17 GLN 91 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 2pkuA17 GLN 91 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 2pkuA17 GLN 91 HG2 -0.01 0.04 0.09 -0.04 2.40 2.48 2pkuA17 GLN 91 HG3 -0.00 -0.04 0.05 -0.04 2.39 2.36 2pkuA17 GLN 91 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.86 2pkuA17 GLN 91 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 2pkuA17 GLU 92 H 0.01 0.25 -0.50 -0.55 8.60 7.80 2pkuA17 GLU 92 HA 0.00 0.01 0.57 -0.75 4.29 4.11 2pkuA17 GLU 92 HB2 0.01 0.13 0.24 -0.04 2.09 2.43 2pkuA17 GLU 92 HB3 0.00 -0.13 0.02 -0.04 1.99 1.85 2pkuA17 GLU 92 HG2 0.00 -0.05 0.00 -0.04 2.34 2.25 2pkuA17 GLU 92 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 2pkuA17 VAL 93 H 0.01 0.39 -0.04 -0.55 8.24 8.04 2pkuA17 VAL 93 HA 0.01 -0.07 0.40 -0.75 4.13 3.71 2pkuA17 VAL 93 HB 0.01 0.09 0.06 -0.04 2.12 2.24 2pkuA17 VAL 93 HG13 0.02 -0.04 -0.09 -0.04 0.97 0.82 2pkuA17 VAL 93 HG23 0.02 -0.04 -0.03 -0.04 0.95 0.85 2pkuA17 LYS 94 H 0.01 0.11 0.18 -0.55 8.42 8.17 2pkuA17 LYS 94 HA 0.01 0.19 0.92 -0.75 4.32 4.68 2pkuA17 LYS 94 HB2 0.00 -0.06 0.06 -0.04 1.87 1.84 2pkuA17 LYS 94 HB3 0.00 -0.07 0.07 -0.04 1.79 1.76 2pkuA17 LYS 94 HG2 0.00 0.22 -0.42 -0.04 1.46 1.22 2pkuA17 LYS 94 HG3 0.00 -0.07 -0.01 -0.04 1.46 1.34 2pkuA17 LYS 94 HD2 0.00 -0.11 0.01 -0.04 1.69 1.55 2pkuA17 LYS 94 HD3 0.00 0.03 0.02 -0.04 1.68 1.70 2pkuA17 LYS 94 HE2 0.00 0.32 -0.03 -0.04 2.99 3.24 2pkuA17 LYS 94 HE3 0.00 -0.12 0.01 -0.04 2.99 2.85 2pkuA17 GLY 95 H 0.00 0.12 0.15 -0.55 8.43 8.16 2pkuA17 GLY 95 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 2pkuA17 GLY 95 HA3 0.01 0.14 0.60 -0.51 4.01 4.25 2pkuA17 GLU 96 H 0.01 0.11 0.13 -0.55 8.60 8.31 2pkuA17 GLU 96 HA 0.01 0.06 0.52 -0.75 4.29 4.12 2pkuA17 GLU 96 HB2 0.01 0.08 -0.04 -0.04 2.09 2.09 2pkuA17 GLU 96 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 2pkuA17 GLU 96 HG2 0.01 -0.04 0.18 -0.04 2.34 2.44 2pkuA17 GLU 96 HG3 0.01 -0.01 0.09 -0.04 2.34 2.38 2pkuA17 VAL 97 H 0.01 0.11 0.28 -0.55 8.24 8.09 2pkuA17 VAL 97 HA 0.02 0.03 0.54 -0.75 4.13 3.97 2pkuA17 VAL 97 HB 0.02 0.11 -0.10 -0.04 2.12 2.11 2pkuA17 VAL 97 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 2pkuA17 VAL 97 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.80 2pkuA17 THR 98 H 0.02 0.12 0.23 -0.55 8.28 8.11 2pkuA17 THR 98 HA -0.01 0.31 1.05 -0.75 4.39 4.98 2pkuA17 THR 98 HB 0.01 -0.22 0.11 -0.04 4.32 4.18 2pkuA17 THR 98 HG23 -0.16 0.01 -0.29 -0.04 1.22 0.74 2pkuA17 ILE 99 H -0.03 0.65 0.32 -0.55 8.25 8.64 2pkuA17 ILE 99 HA 0.10 0.25 0.90 -0.75 4.18 4.69 2pkuA17 ILE 99 HB 0.12 -0.04 0.06 -0.04 1.89 1.99 2pkuA17 ILE 99 HG12 0.06 -0.03 -0.14 -0.04 1.49 1.33 2pkuA17 ILE 99 HG13 0.06 0.16 -0.23 -0.04 1.21 1.16 2pkuA17 ILE 99 HG23 0.13 0.05 -0.08 -0.04 0.93 0.99 2pkuA17 ILE 99 HD13 0.04 0.00 -0.41 -0.04 0.88 0.47 2pkuA17 HIS 100 H 0.24 0.48 0.02 -0.55 8.41 8.61 2pkuA17 HIS 100 HA -0.12 0.14 0.78 -0.75 4.63 4.68 2pkuA17 HIS 100 HB2 -0.01 -0.06 -0.14 -0.04 3.26 3.02 2pkuA17 HIS 100 HB3 -0.05 0.12 -0.13 -0.04 3.20 3.08 2pkuA17 HIS 100 HD2 0.00 -0.11 -0.53 -0.04 6.97 6.28 2pkuA17 HIS 100 HE1 -0.02 0.06 -0.09 -0.04 7.75 7.65 2pkuA17 TYR 101 H -0.39 0.59 0.40 -0.55 8.29 8.34 2pkuA17 TYR 101 HA 0.06 0.27 0.83 -0.75 4.56 4.97 2pkuA17 TYR 101 HB2 0.03 -0.14 -0.09 -0.04 3.06 2.82 2pkuA17 TYR 101 HB3 0.03 -0.10 -0.16 -0.04 2.98 2.71 2pkuA17 TYR 101 HD2 0.01 -0.09 -0.24 -0.04 7.15 6.79 2pkuA17 TYR 101 HE2 -0.01 -0.05 -0.14 -0.04 6.85 6.61 2pkuA17 ASN 102 H 0.22 0.05 0.20 -0.55 8.53 8.45 2pkuA17 ASN 102 HA 0.07 0.25 0.88 -0.75 4.76 5.20 2pkuA17 ASN 102 HB2 0.08 0.02 0.15 -0.04 2.88 3.09 2pkuA17 ASN 102 HB3 0.05 0.02 -0.09 -0.04 2.79 2.72 2pkuA17 ASN 102 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.91 2pkuA17 ASN 102 HD22 0.02 0.00 -0.19 -0.04 7.74 7.53 2pkuA17 LYS 103 H 0.13 0.48 0.18 -0.55 8.42 8.65 2pkuA17 LYS 103 HA 0.09 0.07 0.56 -0.75 4.32 4.29 2pkuA17 LYS 103 HB2 0.12 0.08 0.18 -0.04 1.87 2.20 2pkuA17 LYS 103 HB3 0.06 0.04 -0.06 -0.04 1.79 1.78 2pkuA17 LYS 103 HG2 0.05 0.03 -0.02 -0.04 1.46 1.48 2pkuA17 LYS 103 HG3 0.09 -0.04 -0.04 -0.04 1.46 1.43 2pkuA17 LYS 103 HD2 0.22 0.04 -0.04 -0.04 1.69 1.86 2pkuA17 LYS 103 HD3 0.29 0.03 0.00 -0.04 1.68 1.96 2pkuA17 LYS 103 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.03 2pkuA17 LYS 103 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 2pkuA17 LEU 104 H 0.03 0.27 0.10 -0.55 8.37 8.22 2pkuA17 LEU 104 HA 0.01 0.25 0.71 -0.75 4.35 4.57 2pkuA17 LEU 104 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 2pkuA17 LEU 104 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 2pkuA17 LEU 104 HG 0.02 -0.01 -0.57 -0.04 1.64 1.04 2pkuA17 LEU 104 HD13 0.01 -0.04 0.13 -0.04 0.93 0.99 2pkuA17 LEU 104 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77