============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 33 1.000 6.318 -0.252 -1.119 -99.200 -91.000 TYR 55 0.840 -4.944 1.994 -14.493 -99.200 -91.000 TYR 76 0.840 2.902 9.548 -6.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klpA13 MET 1 H 0.00 0.00 0.04 -0.55 8.47 7.96 1klpA13 MET 1 HA 0.06 -0.09 0.19 -0.75 4.52 3.92 1klpA13 MET 1 HB3 0.02 0.05 0.17 -0.04 2.03 2.23 1klpA13 MET 1 HG3 0.01 -0.06 0.05 -0.04 2.56 2.53 1klpA13 MET 1 HE3 0.01 -0.02 0.02 -0.04 2.10 2.07 1klpA13 MET 1 HB2 -0.03 -0.03 0.11 -0.04 2.15 2.17 1klpA13 MET 1 HG2 0.04 -0.03 0.03 -0.04 2.63 2.63 1klpA13 PRO 2 HA 0.21 0.20 0.47 -0.51 4.44 4.81 1klpA13 PRO 2 HB3 0.06 0.09 0.10 -0.04 2.02 2.24 1klpA13 PRO 2 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 1klpA13 PRO 2 HD3 0.04 0.23 0.14 -0.04 3.65 4.03 1klpA13 PRO 2 HB2 0.05 -0.23 0.15 -0.04 2.28 2.21 1klpA13 PRO 2 HG2 0.04 -0.09 0.01 -0.04 2.03 1.95 1klpA13 PRO 2 HD2 0.06 0.05 0.10 -0.04 3.68 3.85 1klpA13 VAL 3 H 0.04 0.10 0.03 -0.55 8.24 7.87 1klpA13 VAL 3 HA -0.14 0.19 0.67 -0.75 4.13 4.09 1klpA13 VAL 3 HB -0.65 0.12 -0.23 -0.04 2.12 1.32 1klpA13 VAL 3 HG13 -0.11 -0.01 0.01 -0.04 0.97 0.82 1klpA13 VAL 3 HG23 -0.51 -0.00 0.03 -0.04 0.95 0.42 1klpA13 THR 4 H -0.01 0.10 -0.06 -0.55 8.28 7.77 1klpA13 THR 4 HA -0.02 0.23 0.55 -0.75 4.39 4.39 1klpA13 THR 4 HB 0.01 0.09 0.09 -0.04 4.32 4.46 1klpA13 THR 4 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.06 1klpA13 GLN 5 H -0.01 0.20 0.15 -0.55 8.47 8.27 1klpA13 GLN 5 HA -0.01 0.17 0.38 -0.75 4.36 4.14 1klpA13 GLN 5 HB3 -0.00 -0.08 0.20 -0.04 2.02 2.10 1klpA13 GLN 5 HG3 -0.00 -0.06 -0.22 -0.04 2.39 2.06 1klpA13 GLN 5 HE21 0.00 0.18 0.10 -0.04 6.97 7.21 1klpA13 GLN 5 HE22 0.00 0.02 0.11 -0.04 7.69 7.77 1klpA13 GLN 5 HB2 -0.00 0.08 0.16 -0.04 2.15 2.35 1klpA13 GLN 5 HG2 -0.00 0.07 0.01 -0.04 2.40 2.44 1klpA13 GLU 6 H -0.00 0.20 0.02 -0.55 8.60 8.26 1klpA13 GLU 6 HA -0.00 0.10 0.32 -0.75 4.29 3.96 1klpA13 GLU 6 HB3 0.00 0.08 -0.06 -0.04 1.99 1.97 1klpA13 GLU 6 HG3 -0.00 0.00 0.04 -0.04 2.34 2.33 1klpA13 GLU 6 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1klpA13 GLU 6 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1klpA13 GLU 7 H -0.01 0.03 -1.25 -0.55 8.60 6.82 1klpA13 GLU 7 HA -0.00 0.12 0.46 -0.75 4.29 4.11 1klpA13 GLU 7 HB3 -0.05 0.14 -0.17 -0.04 1.99 1.86 1klpA13 GLU 7 HG3 0.03 -0.15 -0.49 -0.04 2.34 1.69 1klpA13 GLU 7 HB2 -0.02 -0.23 -0.09 -0.04 2.09 1.71 1klpA13 GLU 7 HG2 0.02 -0.04 -0.12 -0.04 2.34 2.15 1klpA13 ILE 8 H -0.03 0.59 0.08 -0.55 8.25 8.34 1klpA13 ILE 8 HA -0.03 0.13 0.71 -0.75 4.18 4.24 1klpA13 ILE 8 HB -0.02 -0.00 0.01 -0.04 1.89 1.83 1klpA13 ILE 8 HG13 -0.07 0.19 -0.11 -0.04 1.21 1.19 1klpA13 ILE 8 HG23 -0.02 -0.00 0.01 -0.04 0.93 0.87 1klpA13 ILE 8 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 1klpA13 ILE 8 HG12 -0.11 0.01 -0.11 -0.04 1.49 1.25 1klpA13 ILE 9 H -0.01 0.19 -0.29 -0.55 8.25 7.59 1klpA13 ILE 9 HA -0.01 0.15 0.80 -0.75 4.18 4.37 1klpA13 ILE 9 HB -0.00 -0.11 -0.15 -0.04 1.89 1.59 1klpA13 ILE 9 HG13 -0.01 0.07 -0.18 -0.04 1.21 1.05 1klpA13 ILE 9 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.73 1klpA13 ILE 9 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 1klpA13 ILE 9 HG12 -0.00 -0.00 -0.25 -0.04 1.49 1.19 1klpA13 ALA 10 H -0.01 0.50 -0.01 -0.55 8.40 8.34 1klpA13 ALA 10 HA -0.00 0.15 0.72 -0.75 4.34 4.45 1klpA13 ALA 10 HB3 -0.00 -0.03 0.11 -0.04 1.41 1.45 1klpA13 GLY 11 H -0.01 0.16 -0.12 -0.55 8.43 7.92 1klpA13 GLY 11 HA2 0.00 0.07 0.46 -0.51 4.01 4.03 1klpA13 GLY 11 HA3 0.00 0.32 0.39 -0.51 4.01 4.21 1klpA13 ILE 12 H -0.01 0.04 -0.51 -0.55 8.25 7.22 1klpA13 ILE 12 HA -0.01 0.14 0.56 -0.75 4.18 4.11 1klpA13 ILE 12 HB -0.02 0.26 0.00 -0.04 1.89 2.10 1klpA13 ILE 12 HG13 -0.02 -0.03 0.10 -0.04 1.21 1.22 1klpA13 ILE 12 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1klpA13 ILE 12 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.80 1klpA13 ILE 12 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.38 1klpA13 ALA 13 H -0.01 0.26 -0.37 -0.55 8.40 7.73 1klpA13 ALA 13 HA -0.02 -0.04 0.33 -0.75 4.34 3.86 1klpA13 ALA 13 HB3 -0.01 0.00 0.21 -0.04 1.41 1.57 1klpA13 GLU 14 H -0.01 0.37 -0.57 -0.55 8.60 7.85 1klpA13 GLU 14 HA -0.01 0.02 0.33 -0.75 4.29 3.87 1klpA13 GLU 14 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 1klpA13 GLU 14 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 1klpA13 GLU 14 HB2 -0.00 0.15 0.06 -0.04 2.09 2.25 1klpA13 GLU 14 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 1klpA13 ILE 15 H -0.01 0.28 -0.31 -0.55 8.25 7.66 1klpA13 ILE 15 HA -0.01 0.06 0.47 -0.75 4.18 3.95 1klpA13 ILE 15 HB -0.01 0.06 0.31 -0.04 1.89 2.20 1klpA13 ILE 15 HG13 -0.00 0.30 0.17 -0.04 1.21 1.63 1klpA13 ILE 15 HG23 -0.01 -0.03 -0.00 -0.04 0.93 0.84 1klpA13 ILE 15 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 1klpA13 ILE 15 HG12 -0.00 -0.05 0.05 -0.04 1.49 1.45 1klpA13 ILE 16 H -0.03 0.93 -0.02 -0.55 8.25 8.58 1klpA13 ILE 16 HA -0.04 -0.13 0.41 -0.75 4.18 3.67 1klpA13 ILE 16 HB -0.03 0.27 0.05 -0.04 1.89 2.14 1klpA13 ILE 16 HG13 -0.04 0.21 -0.26 -0.04 1.21 1.08 1klpA13 ILE 16 HG23 -0.05 -0.05 -0.01 -0.04 0.93 0.77 1klpA13 ILE 16 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 1klpA13 ILE 16 HG12 -0.07 -0.09 -0.01 -0.04 1.49 1.28 1klpA13 GLU 17 H -0.02 0.45 -0.64 -0.55 8.60 7.84 1klpA13 GLU 17 HA -0.02 -0.05 0.46 -0.75 4.29 3.93 1klpA13 GLU 17 HB3 -0.01 0.09 0.06 -0.04 1.99 2.09 1klpA13 GLU 17 HG3 -0.01 -0.15 -0.02 -0.04 2.34 2.12 1klpA13 GLU 17 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.00 1klpA13 GLU 17 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.20 1klpA13 GLU 18 H -0.02 0.54 -0.58 -0.55 8.60 8.00 1klpA13 GLU 18 HA -0.01 0.20 0.95 -0.75 4.29 4.69 1klpA13 GLU 18 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.92 1klpA13 GLU 18 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 1klpA13 GLU 18 HB2 -0.01 0.02 0.20 -0.04 2.09 2.26 1klpA13 GLU 18 HG2 -0.01 0.05 -0.29 -0.04 2.34 2.05 1klpA13 VAL 19 H -0.02 0.32 0.16 -0.55 8.24 8.15 1klpA13 VAL 19 HA -0.01 0.16 0.60 -0.75 4.13 4.12 1klpA13 VAL 19 HB -0.03 -0.15 0.15 -0.04 2.12 2.06 1klpA13 VAL 19 HG13 -0.02 0.04 0.08 -0.04 0.97 1.03 1klpA13 VAL 19 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.88 1klpA13 THR 20 H -0.03 0.11 0.19 -0.55 8.28 8.01 1klpA13 THR 20 HA -0.02 0.10 0.56 -0.75 4.39 4.28 1klpA13 THR 20 HB -0.03 0.03 0.09 -0.04 4.32 4.37 1klpA13 THR 20 HG23 -0.05 -0.07 0.04 -0.04 1.22 1.10 1klpA13 GLY 21 H -0.02 0.27 -0.18 -0.55 8.43 7.95 1klpA13 GLY 21 HA2 -0.01 0.29 -0.00 -0.51 4.01 3.77 1klpA13 GLY 21 HA3 -0.01 0.10 0.42 -0.51 4.01 4.01 1klpA13 ILE 22 H -0.02 0.14 -0.15 -0.55 8.25 7.67 1klpA13 ILE 22 HA -0.01 0.15 0.52 -0.75 4.18 4.08 1klpA13 ILE 22 HB -0.02 -0.05 -0.09 -0.04 1.89 1.68 1klpA13 ILE 22 HG13 -0.02 0.03 -0.28 -0.04 1.21 0.90 1klpA13 ILE 22 HG23 -0.02 0.04 0.00 -0.04 0.93 0.92 1klpA13 ILE 22 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.79 1klpA13 ILE 22 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.43 1klpA13 GLU 23 H -0.01 0.07 0.10 -0.55 8.60 8.21 1klpA13 GLU 23 HA -0.01 0.22 0.45 -0.75 4.29 4.20 1klpA13 GLU 23 HB3 -0.01 -0.24 -0.03 -0.04 1.99 1.68 1klpA13 GLU 23 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 1klpA13 GLU 23 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 1klpA13 GLU 23 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.31 1klpA13 PRO 24 HA -0.01 0.16 0.41 -0.51 4.44 4.49 1klpA13 PRO 24 HB3 -0.01 0.08 -0.08 -0.04 2.02 1.98 1klpA13 PRO 24 HG3 -0.00 0.13 0.08 -0.04 2.03 2.19 1klpA13 PRO 24 HD3 -0.01 0.27 0.22 -0.04 3.65 4.09 1klpA13 PRO 24 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1klpA13 PRO 24 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.10 1klpA13 PRO 24 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 1klpA13 SER 25 H -0.01 0.16 0.06 -0.55 8.46 8.12 1klpA13 SER 25 HA -0.00 0.11 0.36 -0.75 4.49 4.21 1klpA13 SER 25 HB3 -0.00 0.04 -0.09 -0.04 3.93 3.84 1klpA13 SER 25 HB2 -0.00 -0.03 0.12 -0.04 3.95 3.99 1klpA13 GLU 26 H -0.01 -0.09 -0.78 -0.55 8.60 7.17 1klpA13 GLU 26 HA -0.01 0.05 0.30 -0.75 4.29 3.88 1klpA13 GLU 26 HB3 -0.01 0.14 -0.07 -0.04 1.99 2.02 1klpA13 GLU 26 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1klpA13 GLU 26 HB2 -0.01 -0.12 -0.01 -0.04 2.09 1.91 1klpA13 GLU 26 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1klpA13 ILE 27 H -0.01 0.28 -0.28 -0.55 8.25 7.69 1klpA13 ILE 27 HA -0.01 -0.10 0.44 -0.75 4.18 3.76 1klpA13 ILE 27 HB -0.01 0.25 0.22 -0.04 1.89 2.30 1klpA13 ILE 27 HG13 -0.03 -0.12 0.05 -0.04 1.21 1.06 1klpA13 ILE 27 HG23 -0.01 -0.04 -0.01 -0.04 0.93 0.82 1klpA13 ILE 27 HD13 -0.02 0.06 -0.07 -0.04 0.88 0.81 1klpA13 ILE 27 HG12 -0.03 -0.01 0.05 -0.04 1.49 1.46 1klpA13 THR 28 H -0.00 0.08 0.33 -0.55 8.28 8.14 1klpA13 THR 28 HA -0.00 0.16 0.51 -0.75 4.39 4.30 1klpA13 THR 28 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 1klpA13 THR 28 HG23 -0.00 0.06 -0.01 -0.04 1.22 1.22 1klpA13 PRO 29 HA 0.01 -0.04 0.56 -0.51 4.44 4.47 1klpA13 PRO 29 HB3 0.01 0.01 0.14 -0.04 2.02 2.13 1klpA13 PRO 29 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1klpA13 PRO 29 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1klpA13 PRO 29 HB2 0.01 0.09 0.31 -0.04 2.28 2.65 1klpA13 PRO 29 HG2 0.00 0.09 0.12 -0.04 2.03 2.20 1klpA13 PRO 29 HD2 0.00 0.18 0.14 -0.04 3.68 3.96 1klpA13 GLU 30 H 0.01 0.29 -0.35 -0.55 8.60 8.01 1klpA13 GLU 30 HA 0.01 0.22 0.88 -0.75 4.29 4.65 1klpA13 GLU 30 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 1klpA13 GLU 30 HG3 0.01 0.01 -0.16 -0.04 2.34 2.16 1klpA13 GLU 30 HB2 0.01 -0.02 -0.08 -0.04 2.09 1.96 1klpA13 GLU 30 HG2 0.01 0.14 -0.60 -0.04 2.34 1.84 1klpA13 LYS 31 H 0.01 0.12 0.27 -0.55 8.42 8.27 1klpA13 LYS 31 HA 0.02 0.08 0.40 -0.75 4.32 4.07 1klpA13 LYS 31 HB3 0.00 -0.18 0.20 -0.04 1.79 1.77 1klpA13 LYS 31 HG3 -0.00 0.11 0.34 -0.04 1.46 1.87 1klpA13 LYS 31 HD3 -0.03 -0.12 0.06 -0.04 1.68 1.56 1klpA13 LYS 31 HE3 -0.01 0.18 -0.11 -0.04 2.99 3.00 1klpA13 LYS 31 HB2 0.02 -0.03 0.18 -0.04 1.87 2.00 1klpA13 LYS 31 HG2 0.00 0.08 0.19 -0.04 1.46 1.69 1klpA13 LYS 31 HD2 -0.02 0.02 0.10 -0.04 1.69 1.75 1klpA13 LYS 31 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1klpA13 SER 32 H 0.04 -0.11 0.21 -0.55 8.46 8.06 1klpA13 SER 32 HA 0.08 0.38 1.05 -0.75 4.49 5.25 1klpA13 SER 32 HB3 0.06 -0.35 0.23 -0.04 3.93 3.83 1klpA13 SER 32 HB2 0.04 0.06 0.08 -0.04 3.95 4.08 1klpA13 PHE 33 H 0.10 -0.04 -0.04 -0.55 8.34 7.80 1klpA13 PHE 33 HA 0.00 0.00 0.33 -0.75 4.62 4.20 1klpA13 PHE 33 HB3 -0.00 0.07 0.25 -0.04 3.06 3.33 1klpA13 PHE 33 HD2 0.00 -0.09 -0.25 -0.04 7.28 6.89 1klpA13 PHE 33 HE2 0.01 -0.04 -0.12 -0.04 7.38 7.19 1klpA13 PHE 33 HZ 0.01 0.03 -0.10 -0.04 7.32 7.22 1klpA13 PHE 33 HB2 -0.00 0.35 -0.66 -0.04 3.15 2.80 1klpA13 VAL 34 H 0.12 0.15 -0.91 -0.55 8.24 7.06 1klpA13 VAL 34 HA 0.04 -0.05 0.79 -0.75 4.13 4.15 1klpA13 VAL 34 HB 0.12 0.17 -0.06 -0.04 2.12 2.31 1klpA13 VAL 34 HG13 0.04 0.02 -0.15 -0.04 0.97 0.83 1klpA13 VAL 34 HG23 0.08 0.06 0.00 -0.04 0.95 1.05 1klpA13 ASP 35 H 0.06 0.30 0.10 -0.55 8.40 8.30 1klpA13 ASP 35 HA 0.02 0.13 0.32 -0.75 4.63 4.35 1klpA13 ASP 35 HB3 0.03 -0.07 0.02 -0.04 2.70 2.64 1klpA13 ASP 35 HB2 0.03 0.07 0.20 -0.04 2.71 2.96 1klpA13 ASP 36 H 0.03 -0.38 -0.73 -0.55 8.40 6.78 1klpA13 ASP 36 HA 0.01 0.34 0.87 -0.75 4.63 5.10 1klpA13 ASP 36 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 1klpA13 ASP 36 HB2 0.02 -0.40 0.15 -0.04 2.71 2.44 1klpA13 LEU 37 H -0.01 -0.20 -0.08 -0.55 8.37 7.53 1klpA13 LEU 37 HA -0.03 0.10 0.33 -0.75 4.35 3.99 1klpA13 LEU 37 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.58 1klpA13 LEU 37 HG -0.07 -0.22 0.05 -0.04 1.64 1.36 1klpA13 LEU 37 HD13 -0.26 0.09 0.08 -0.04 0.93 0.79 1klpA13 LEU 37 HD23 -0.07 0.03 0.03 -0.04 0.89 0.84 1klpA13 LEU 37 HB2 -0.05 0.07 -0.16 -0.04 1.64 1.46 1klpA13 ASP 38 H 0.00 0.19 -0.12 -0.55 8.40 7.93 1klpA13 ASP 38 HA 0.01 -0.02 0.23 -0.75 4.63 4.10 1klpA13 ASP 38 HB3 -0.00 0.05 0.18 -0.04 2.70 2.89 1klpA13 ASP 38 HB2 -0.00 0.27 -0.40 -0.04 2.71 2.54 1klpA13 ILE 39 H -0.02 -0.09 -0.50 -0.55 8.25 7.09 1klpA13 ILE 39 HA -0.01 0.27 0.75 -0.75 4.18 4.43 1klpA13 ILE 39 HB -0.03 0.11 -0.01 -0.04 1.89 1.91 1klpA13 ILE 39 HG13 -0.03 -0.06 0.06 -0.04 1.21 1.14 1klpA13 ILE 39 HG23 -0.06 -0.04 -0.03 -0.04 0.93 0.77 1klpA13 ILE 39 HD13 -0.01 -0.04 0.13 -0.04 0.88 0.91 1klpA13 ILE 39 HG12 -0.02 0.15 0.08 -0.04 1.49 1.66 1klpA13 ASP 40 H 0.00 -0.04 0.03 -0.55 8.40 7.85 1klpA13 ASP 40 HA 0.04 0.08 0.28 -0.75 4.63 4.28 1klpA13 ASP 40 HB3 0.02 -0.17 0.42 -0.04 2.70 2.92 1klpA13 ASP 40 HB2 0.01 0.17 -0.33 -0.04 2.71 2.53 1klpA13 SER 41 H 0.06 0.23 0.13 -0.55 8.46 8.34 1klpA13 SER 41 HA 0.12 0.15 0.58 -0.75 4.49 4.59 1klpA13 SER 41 HB3 0.07 0.03 0.04 -0.04 3.93 4.03 1klpA13 SER 41 HB2 0.14 0.05 0.05 -0.04 3.95 4.15 1klpA13 LEU 42 H 0.02 0.10 -0.35 -0.55 8.37 7.59 1klpA13 LEU 42 HA 0.02 0.15 0.45 -0.75 4.35 4.21 1klpA13 LEU 42 HB3 0.00 0.06 0.05 -0.04 1.64 1.72 1klpA13 LEU 42 HG 0.01 0.01 0.03 -0.04 1.64 1.65 1klpA13 LEU 42 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1klpA13 LEU 42 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 1klpA13 LEU 42 HB2 0.01 0.06 0.16 -0.04 1.64 1.82 1klpA13 SER 43 H -0.01 0.25 -0.08 -0.55 8.46 8.08 1klpA13 SER 43 HA -0.01 0.16 0.41 -0.75 4.49 4.29 1klpA13 SER 43 HB3 -0.05 -0.02 -0.04 -0.04 3.93 3.77 1klpA13 SER 43 HB2 -0.02 0.12 0.06 -0.04 3.95 4.06 1klpA13 MET 44 H -0.06 0.27 -0.27 -0.55 8.47 7.86 1klpA13 MET 44 HA -0.17 -0.02 0.31 -0.75 4.52 3.88 1klpA13 MET 44 HB3 -0.31 0.04 -0.08 -0.04 2.03 1.64 1klpA13 MET 44 HG3 -0.38 0.25 0.14 -0.04 2.56 2.52 1klpA13 MET 44 HE3 -0.35 -0.02 0.02 -0.04 2.10 1.71 1klpA13 MET 44 HB2 -0.10 0.14 0.18 -0.04 2.15 2.32 1klpA13 MET 44 HG2 -0.32 -0.12 0.07 -0.04 2.63 2.22 1klpA13 VAL 45 H 0.01 0.28 -0.88 -0.55 8.24 7.10 1klpA13 VAL 45 HA 0.07 0.02 0.38 -0.75 4.13 3.84 1klpA13 VAL 45 HB 0.03 0.36 0.23 -0.04 2.12 2.69 1klpA13 VAL 45 HG13 0.03 -0.03 -0.12 -0.04 0.97 0.81 1klpA13 VAL 45 HG23 0.07 -0.07 0.07 -0.04 0.95 0.98 1klpA13 GLU 46 H -0.00 0.41 -0.23 -0.55 8.60 8.23 1klpA13 GLU 46 HA 0.01 0.08 0.50 -0.75 4.29 4.13 1klpA13 GLU 46 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1klpA13 GLU 46 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 1klpA13 GLU 46 HB2 -0.01 0.10 0.23 -0.04 2.09 2.37 1klpA13 GLU 46 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 1klpA13 ILE 47 H -0.03 0.45 0.02 -0.55 8.25 8.14 1klpA13 ILE 47 HA -0.02 0.02 0.29 -0.75 4.18 3.71 1klpA13 ILE 47 HB -0.08 0.10 0.10 -0.04 1.89 1.96 1klpA13 ILE 47 HG13 -0.04 0.01 -0.07 -0.04 1.21 1.07 1klpA13 ILE 47 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1klpA13 ILE 47 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 1klpA13 ILE 47 HG12 -0.05 -0.03 -0.13 -0.04 1.49 1.24 1klpA13 ALA 48 H 0.00 0.39 -0.63 -0.55 8.40 7.62 1klpA13 ALA 48 HA 0.03 -0.01 0.55 -0.75 4.34 4.15 1klpA13 ALA 48 HB3 0.07 0.07 0.02 -0.04 1.41 1.53 1klpA13 VAL 49 H 0.02 0.49 0.04 -0.55 8.24 8.24 1klpA13 VAL 49 HA 0.03 -0.01 0.33 -0.75 4.13 3.73 1klpA13 VAL 49 HB 0.02 0.21 0.34 -0.04 2.12 2.64 1klpA13 VAL 49 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1klpA13 VAL 49 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 1klpA13 GLN 50 H 0.01 0.38 -0.79 -0.55 8.47 7.53 1klpA13 GLN 50 HA 0.02 0.13 0.69 -0.75 4.36 4.45 1klpA13 GLN 50 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 1klpA13 GLN 50 HG3 0.00 0.15 -0.18 -0.04 2.39 2.32 1klpA13 GLN 50 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1klpA13 GLN 50 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1klpA13 GLN 50 HB2 0.01 0.09 0.12 -0.04 2.15 2.33 1klpA13 GLN 50 HG2 0.01 0.00 -0.11 -0.04 2.40 2.26 1klpA13 THR 51 H 0.02 0.56 0.19 -0.55 8.28 8.50 1klpA13 THR 51 HA 0.04 -0.00 0.42 -0.75 4.39 4.10 1klpA13 THR 51 HB 0.01 0.10 0.26 -0.04 4.32 4.64 1klpA13 THR 51 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1klpA13 GLU 52 H 0.03 1.04 -0.21 -0.55 8.60 8.92 1klpA13 GLU 52 HA 0.05 -0.02 0.40 -0.75 4.29 3.97 1klpA13 GLU 52 HB3 0.03 0.00 0.01 -0.04 1.99 2.00 1klpA13 GLU 52 HG3 0.03 -0.13 -0.16 -0.04 2.34 2.05 1klpA13 GLU 52 HB2 0.04 0.16 -0.10 -0.04 2.09 2.14 1klpA13 GLU 52 HG2 0.03 0.22 -0.21 -0.04 2.34 2.34 1klpA13 ASP 53 H 0.05 0.55 -0.77 -0.55 8.40 7.67 1klpA13 ASP 53 HA 0.03 0.20 0.96 -0.75 4.63 5.07 1klpA13 ASP 53 HB3 0.02 -0.09 0.12 -0.04 2.70 2.71 1klpA13 ASP 53 HB2 0.02 0.32 0.24 -0.04 2.71 3.25 1klpA13 LYS 54 H 0.04 0.76 0.27 -0.55 8.42 8.93 1klpA13 LYS 54 HA 0.03 0.00 0.35 -0.75 4.32 3.94 1klpA13 LYS 54 HB3 0.06 -0.01 -0.02 -0.04 1.79 1.78 1klpA13 LYS 54 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 1klpA13 LYS 54 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.51 1klpA13 LYS 54 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1klpA13 LYS 54 HB2 0.05 -0.02 0.01 -0.04 1.87 1.87 1klpA13 LYS 54 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1klpA13 LYS 54 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1klpA13 LYS 54 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1klpA13 TYR 55 H 0.15 0.13 -0.39 -0.55 8.29 7.64 1klpA13 TYR 55 HA -0.01 0.19 0.90 -0.75 4.56 4.88 1klpA13 TYR 55 HB3 -0.01 -0.01 0.16 -0.04 2.98 3.09 1klpA13 TYR 55 HD2 -0.01 -0.03 -0.26 -0.04 7.15 6.81 1klpA13 TYR 55 HE2 -0.01 -0.01 -0.17 -0.04 6.85 6.61 1klpA13 TYR 55 HB2 -0.00 -0.06 0.01 -0.04 3.06 2.97 1klpA13 GLY 56 H 0.17 0.07 -0.20 -0.55 8.43 7.93 1klpA13 GLY 56 HA2 0.06 0.33 0.21 -0.51 4.01 4.11 1klpA13 GLY 56 HA3 0.05 0.12 0.78 -0.51 4.01 4.45 1klpA13 VAL 57 H 0.24 -0.00 0.02 -0.55 8.24 7.94 1klpA13 VAL 57 HA 0.08 0.04 0.28 -0.75 4.13 3.77 1klpA13 VAL 57 HB -0.10 0.02 -0.01 -0.04 2.12 1.99 1klpA13 VAL 57 HG13 -0.33 0.02 -0.02 -0.04 0.97 0.60 1klpA13 VAL 57 HG23 -0.01 0.05 -0.33 -0.04 0.95 0.62 1klpA13 LYS 58 H -0.08 0.14 0.15 -0.55 8.42 8.08 1klpA13 LYS 58 HA -0.01 0.18 0.95 -0.75 4.32 4.69 1klpA13 LYS 58 HB3 -0.02 0.11 0.03 -0.04 1.79 1.86 1klpA13 LYS 58 HG3 -0.16 -0.05 0.21 -0.04 1.46 1.42 1klpA13 LYS 58 HD3 -0.14 -0.02 -0.02 -0.04 1.68 1.47 1klpA13 LYS 58 HE3 -1.28 -0.03 0.01 -0.04 2.99 1.64 1klpA13 LYS 58 HB2 -0.03 -0.06 0.05 -0.04 1.87 1.79 1klpA13 LYS 58 HG2 -0.09 0.03 0.06 -0.04 1.46 1.42 1klpA13 LYS 58 HD2 -0.23 -0.03 -0.29 -0.04 1.69 1.10 1klpA13 LYS 58 HE2 -0.74 -0.05 0.09 -0.04 2.99 2.26 1klpA13 ILE 59 H 0.03 0.18 -0.06 -0.55 8.25 7.85 1klpA13 ILE 59 HA 0.22 0.14 0.56 -0.75 4.18 4.35 1klpA13 ILE 59 HB 0.07 -0.02 -0.03 -0.04 1.89 1.87 1klpA13 ILE 59 HG13 -0.05 -0.14 -0.90 -0.04 1.21 0.08 1klpA13 ILE 59 HG23 0.19 -0.01 -0.05 -0.04 0.93 1.02 1klpA13 ILE 59 HD13 0.06 0.02 -0.05 -0.04 0.88 0.87 1klpA13 ILE 59 HG12 -0.08 0.18 0.04 -0.04 1.49 1.60 1klpA13 PRO 60 HA 0.06 0.20 0.55 -0.51 4.44 4.74 1klpA13 PRO 60 HB3 0.05 0.13 0.12 -0.04 2.02 2.28 1klpA13 PRO 60 HG3 0.07 0.13 0.03 -0.04 2.03 2.22 1klpA13 PRO 60 HD3 0.08 0.14 -0.11 -0.04 3.65 3.73 1klpA13 PRO 60 HB2 0.05 -0.13 0.09 -0.04 2.28 2.25 1klpA13 PRO 60 HG2 0.12 0.01 -0.00 -0.04 2.03 2.12 1klpA13 PRO 60 HD2 0.34 0.14 0.04 -0.04 3.68 4.16 1klpA13 ASP 61 H 0.03 0.23 0.18 -0.55 8.40 8.29 1klpA13 ASP 61 HA -0.00 0.11 0.35 -0.75 4.63 4.34 1klpA13 ASP 61 HB3 -0.01 0.07 -0.09 -0.04 2.70 2.62 1klpA13 ASP 61 HB2 0.01 -0.01 0.16 -0.04 2.71 2.84 1klpA13 GLU 62 H 0.01 0.08 -0.21 -0.55 8.60 7.94 1klpA13 GLU 62 HA -0.02 0.07 0.27 -0.75 4.29 3.85 1klpA13 GLU 62 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 1klpA13 GLU 62 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1klpA13 GLU 62 HB2 0.03 0.01 -0.05 -0.04 2.09 2.03 1klpA13 GLU 62 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1klpA13 ASP 63 H -0.02 0.31 -0.83 -0.55 8.40 7.32 1klpA13 ASP 63 HA -0.25 0.20 1.01 -0.75 4.63 4.84 1klpA13 ASP 63 HB3 -0.27 0.03 -0.10 -0.04 2.70 2.32 1klpA13 ASP 63 HB2 -0.10 -0.02 -0.02 -0.04 2.71 2.52 1klpA13 LEU 64 H -0.01 0.76 0.16 -0.55 8.37 8.73 1klpA13 LEU 64 HA -0.11 -0.01 0.27 -0.75 4.35 3.75 1klpA13 LEU 64 HB3 -0.03 -0.07 -0.06 -0.04 1.64 1.45 1klpA13 LEU 64 HG 0.07 -0.02 -0.06 -0.04 1.64 1.59 1klpA13 LEU 64 HD13 -0.19 -0.00 -0.04 -0.04 0.93 0.66 1klpA13 LEU 64 HD23 0.14 0.01 -0.04 -0.04 0.89 0.96 1klpA13 LEU 64 HB2 0.03 0.14 -0.23 -0.04 1.64 1.54 1klpA13 ALA 65 H -0.09 0.49 -0.66 -0.55 8.40 7.60 1klpA13 ALA 65 HA -0.11 0.02 0.40 -0.75 4.34 3.90 1klpA13 ALA 65 HB3 -0.07 -0.01 -0.06 -0.04 1.41 1.23 1klpA13 GLY 66 H -0.14 0.21 -0.09 -0.55 8.43 7.86 1klpA13 GLY 66 HA2 -0.10 0.02 0.44 -0.51 4.01 3.86 1klpA13 GLY 66 HA3 -0.13 -0.05 0.30 -0.51 4.01 3.62 1klpA13 LEU 67 H -0.18 0.59 -0.05 -0.55 8.37 8.18 1klpA13 LEU 67 HA -0.10 -0.15 0.22 -0.75 4.35 3.56 1klpA13 LEU 67 HB3 -0.10 -0.11 -0.21 -0.04 1.64 1.18 1klpA13 LEU 67 HG -0.13 0.07 -0.46 -0.04 1.64 1.08 1klpA13 LEU 67 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1klpA13 LEU 67 HD23 -0.07 -0.05 -0.17 -0.04 0.89 0.55 1klpA13 LEU 67 HB2 -0.27 0.11 -0.05 -0.04 1.64 1.39 1klpA13 ARG 68 H -0.06 -0.15 0.21 -0.55 8.46 7.91 1klpA13 ARG 68 HA -0.11 0.32 1.00 -0.75 4.34 4.79 1klpA13 ARG 68 HB3 -0.01 -0.07 0.00 -0.04 1.80 1.68 1klpA13 ARG 68 HG3 -0.05 0.10 0.03 -0.04 1.67 1.72 1klpA13 ARG 68 HD3 -0.00 -0.08 0.09 -0.04 3.22 3.19 1klpA13 ARG 68 HB2 -0.04 0.00 0.14 -0.04 1.90 1.97 1klpA13 ARG 68 HG2 -0.05 0.06 0.13 -0.04 1.67 1.77 1klpA13 ARG 68 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 1klpA13 THR 69 H 0.02 -0.02 0.18 -0.55 8.28 7.92 1klpA13 THR 69 HA 0.13 0.16 0.70 -0.75 4.39 4.63 1klpA13 THR 69 HB 0.04 0.07 0.04 -0.04 4.32 4.44 1klpA13 THR 69 HG23 0.03 0.02 -0.21 -0.04 1.22 1.02 1klpA13 VAL 70 H 0.07 0.27 0.06 -0.55 8.24 8.10 1klpA13 VAL 70 HA 0.10 0.12 0.35 -0.75 4.13 3.95 1klpA13 VAL 70 HB 0.03 -0.03 0.10 -0.04 2.12 2.17 1klpA13 VAL 70 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1klpA13 VAL 70 HG23 0.03 0.02 0.10 -0.04 0.95 1.06 1klpA13 GLY 71 H 0.03 0.18 -0.16 -0.55 8.43 7.94 1klpA13 GLY 71 HA2 0.02 0.10 0.38 -0.51 4.01 4.00 1klpA13 GLY 71 HA3 0.02 0.19 0.27 -0.51 4.01 3.98 1klpA13 ASP 72 H 0.04 0.20 -0.60 -0.55 8.40 7.49 1klpA13 ASP 72 HA 0.02 0.16 0.63 -0.75 4.63 4.69 1klpA13 ASP 72 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.70 1klpA13 ASP 72 HB2 0.01 -0.11 0.14 -0.04 2.71 2.71 1klpA13 VAL 73 H 0.07 0.33 -0.02 -0.55 8.24 8.07 1klpA13 VAL 73 HA 0.12 0.11 0.54 -0.75 4.13 4.15 1klpA13 VAL 73 HB 0.12 -0.02 0.05 -0.04 2.12 2.24 1klpA13 VAL 73 HG13 0.18 0.00 -0.03 -0.04 0.97 1.08 1klpA13 VAL 73 HG23 0.19 -0.04 -0.27 -0.04 0.95 0.79 1klpA13 VAL 74 H 0.05 0.37 -0.21 -0.55 8.24 7.90 1klpA13 VAL 74 HA 0.00 0.15 0.70 -0.75 4.13 4.23 1klpA13 VAL 74 HB 0.02 0.03 0.09 -0.04 2.12 2.21 1klpA13 VAL 74 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 1klpA13 VAL 74 HG23 0.01 -0.03 -0.17 -0.04 0.95 0.71 1klpA13 ALA 75 H 0.04 0.51 -0.00 -0.55 8.40 8.41 1klpA13 ALA 75 HA 0.03 -0.07 0.44 -0.75 4.34 3.98 1klpA13 ALA 75 HB3 0.04 0.13 0.22 -0.04 1.41 1.75 1klpA13 TYR 76 H 0.16 0.33 -0.27 -0.55 8.29 7.96 1klpA13 TYR 76 HA -0.01 0.03 0.27 -0.75 4.56 4.10 1klpA13 TYR 76 HB3 -0.01 0.06 -0.11 -0.04 2.98 2.88 1klpA13 TYR 76 HD2 -0.01 -0.00 0.04 -0.04 7.15 7.14 1klpA13 TYR 76 HE2 -0.00 -0.07 0.00 -0.04 6.85 6.74 1klpA13 TYR 76 HB2 -0.01 0.10 0.10 -0.04 3.06 3.21 1klpA13 ILE 77 H 0.02 0.24 -0.89 -0.55 8.25 7.07 1klpA13 ILE 77 HA -0.21 0.11 0.64 -0.75 4.18 3.97 1klpA13 ILE 77 HB -0.08 -0.02 0.26 -0.04 1.89 2.01 1klpA13 ILE 77 HG13 -0.01 0.08 0.02 -0.04 1.21 1.25 1klpA13 ILE 77 HG23 -0.17 -0.03 0.00 -0.04 0.93 0.70 1klpA13 ILE 77 HD13 -0.06 -0.04 0.05 -0.04 0.88 0.79 1klpA13 ILE 77 HG12 -0.13 0.00 -0.03 -0.04 1.49 1.29 1klpA13 GLN 78 H -0.04 0.43 0.17 -0.55 8.47 8.49 1klpA13 GLN 78 HA -0.03 -0.02 0.36 -0.75 4.36 3.91 1klpA13 GLN 78 HB3 -0.01 -0.09 -0.04 -0.04 2.02 1.84 1klpA13 GLN 78 HG3 -0.05 0.06 0.11 -0.04 2.39 2.48 1klpA13 GLN 78 HE21 -0.04 0.42 -0.00 -0.04 6.97 7.31 1klpA13 GLN 78 HE22 -0.02 -0.14 -0.19 -0.04 7.69 7.30 1klpA13 GLN 78 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 1klpA13 GLN 78 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.34 1klpA13 LYS 79 H 0.01 0.46 0.03 -0.55 8.42 8.37 1klpA13 LYS 79 HA 0.02 0.10 0.22 -0.75 4.32 3.90 1klpA13 LYS 79 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.72 1klpA13 LYS 79 HG3 0.04 -0.13 -0.07 -0.04 1.46 1.26 1klpA13 LYS 79 HD3 0.02 -0.03 0.20 -0.04 1.68 1.83 1klpA13 LYS 79 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1klpA13 LYS 79 HB2 0.07 0.03 -0.15 -0.04 1.87 1.78 1klpA13 LYS 79 HG2 0.03 -0.17 0.22 -0.04 1.46 1.50 1klpA13 LYS 79 HD2 0.02 0.27 0.20 -0.04 1.69 2.13 1klpA13 LYS 79 HE2 0.02 -0.10 0.06 -0.04 2.99 2.93 1klpA13 LEU 80 H -0.01 0.25 -0.65 -0.55 8.37 7.41 1klpA13 LEU 80 HA 0.01 0.01 0.42 -0.75 4.35 4.03 1klpA13 LEU 80 HB3 -0.07 -0.07 0.06 -0.04 1.64 1.52 1klpA13 LEU 80 HG -0.06 -0.03 0.06 -0.04 1.64 1.57 1klpA13 LEU 80 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1klpA13 LEU 80 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.84 1klpA13 LEU 80 HB2 -0.09 0.37 0.24 -0.04 1.64 2.12 1klpA13 GLU 81 H -0.03 0.72 0.13 -0.55 8.60 8.87 1klpA13 GLU 81 HA -0.00 -0.06 0.34 -0.75 4.29 3.82 1klpA13 GLU 81 HB3 0.01 -0.11 -0.01 -0.04 1.99 1.84 1klpA13 GLU 81 HG3 -0.04 -0.12 -0.18 -0.04 2.34 1.95 1klpA13 GLU 81 HB2 -0.01 -0.05 0.20 -0.04 2.09 2.19 1klpA13 GLU 81 HG2 -0.03 0.08 0.02 -0.04 2.34 2.38 1klpA13 GLU 82 H 0.00 0.56 -0.22 -0.55 8.60 8.39 1klpA13 GLU 82 HA 0.01 0.20 0.98 -0.75 4.29 4.72 1klpA13 GLU 82 HB3 0.01 -0.00 0.00 -0.04 1.99 1.95 1klpA13 GLU 82 HG3 0.00 0.19 -0.10 -0.04 2.34 2.39 1klpA13 GLU 82 HB2 0.01 -0.13 0.10 -0.04 2.09 2.03 1klpA13 GLU 82 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.26 1klpA13 GLU 83 H 0.01 -0.11 -0.05 -0.55 8.60 7.90 1klpA13 GLU 83 HA 0.01 0.42 0.65 -0.75 4.29 4.61 1klpA13 GLU 83 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1klpA13 GLU 83 HG3 0.01 -0.09 -0.56 -0.04 2.34 1.65 1klpA13 GLU 83 HB2 0.01 -0.22 0.06 -0.04 2.09 1.89 1klpA13 GLU 83 HG2 0.01 0.32 0.15 -0.04 2.34 2.77 1klpA13 ASN 84 H 0.01 0.10 0.10 -0.55 8.53 8.19 1klpA13 ASN 84 HA 0.01 0.01 0.33 -0.75 4.76 4.36 1klpA13 ASN 84 HB3 0.01 0.22 0.33 -0.04 2.79 3.31 1klpA13 ASN 84 HD21 0.01 0.29 -0.23 -0.04 7.03 7.06 1klpA13 ASN 84 HD22 0.01 -0.25 -0.07 -0.04 7.74 7.38 1klpA13 ASN 84 HB2 0.01 -0.04 -0.34 -0.04 2.88 2.47 1klpA13 PRO 85 HA 0.01 0.20 0.39 -0.51 4.44 4.53 1klpA13 PRO 85 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 1klpA13 PRO 85 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 1klpA13 PRO 85 HD3 0.01 -0.03 0.12 -0.04 3.65 3.71 1klpA13 PRO 85 HB2 0.00 0.03 0.20 -0.04 2.28 2.47 1klpA13 PRO 85 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 1klpA13 PRO 85 HD2 0.01 0.07 0.08 -0.04 3.68 3.79 1klpA13 GLU 86 H 0.01 0.63 -0.32 -0.55 8.60 8.37 1klpA13 GLU 86 HA 0.00 0.19 0.83 -0.75 4.29 4.56 1klpA13 GLU 86 HB3 0.00 -0.18 -0.01 -0.04 1.99 1.76 1klpA13 GLU 86 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 1klpA13 GLU 86 HB2 0.00 0.03 -0.28 -0.04 2.09 1.80 1klpA13 GLU 86 HG2 0.00 -0.09 -0.09 -0.04 2.34 2.13 1klpA13 ALA 87 H 0.01 0.07 -0.02 -0.55 8.40 7.91 1klpA13 ALA 87 HA 0.01 0.23 0.46 -0.75 4.34 4.28 1klpA13 ALA 87 HB3 0.01 0.07 0.01 -0.04 1.41 1.45 1klpA13 ALA 88 H 0.01 -0.03 -0.00 -0.55 8.40 7.83 1klpA13 ALA 88 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1klpA13 ALA 88 HB3 0.02 0.06 0.05 -0.04 1.41 1.50 1klpA13 GLN 89 H 0.01 0.11 0.10 -0.55 8.47 8.15 1klpA13 GLN 89 HA 0.00 0.03 0.37 -0.75 4.36 4.01 1klpA13 GLN 89 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1klpA13 GLN 89 HG3 0.00 0.29 -0.18 -0.04 2.39 2.46 1klpA13 GLN 89 HE21 -0.00 -0.20 0.08 -0.04 6.97 6.80 1klpA13 GLN 89 HE22 0.00 0.06 0.04 -0.04 7.69 7.75 1klpA13 GLN 89 HB2 0.00 0.03 0.24 -0.04 2.15 2.39 1klpA13 GLN 89 HG2 0.00 -0.15 -0.68 -0.04 2.40 1.53 1klpA13 ALA 90 H 0.01 -0.09 -0.27 -0.55 8.40 7.49 1klpA13 ALA 90 HA 0.00 0.08 0.34 -0.75 4.34 4.02 1klpA13 ALA 90 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 1klpA13 LEU 91 H 0.00 0.25 0.09 -0.55 8.37 8.16 1klpA13 LEU 91 HA 0.00 0.08 0.62 -0.75 4.35 4.29 1klpA13 LEU 91 HB3 0.00 -0.16 -0.28 -0.04 1.64 1.17 1klpA13 LEU 91 HG 0.00 0.22 -0.20 -0.04 1.64 1.62 1klpA13 LEU 91 HD13 0.00 -0.06 -0.07 -0.04 0.93 0.76 1klpA13 LEU 91 HD23 0.00 -0.03 -0.48 -0.04 0.89 0.34 1klpA13 LEU 91 HB2 0.00 0.16 0.07 -0.04 1.64 1.83 1klpA13 ARG 92 H 0.00 0.26 -0.02 -0.55 8.46 8.15 1klpA13 ARG 92 HA 0.00 0.11 0.49 -0.75 4.34 4.19 1klpA13 ARG 92 HB3 0.00 0.05 -0.17 -0.04 1.80 1.64 1klpA13 ARG 92 HG3 0.00 0.19 0.02 -0.04 1.67 1.84 1klpA13 ARG 92 HD3 0.00 -0.01 -0.35 -0.04 3.22 2.82 1klpA13 ARG 92 HB2 0.00 0.04 0.11 -0.04 1.90 2.01 1klpA13 ARG 92 HG2 0.00 -0.09 -0.16 -0.04 1.67 1.38 1klpA13 ARG 92 HD2 0.00 0.02 -0.11 -0.04 3.22 3.10 1klpA13 ALA 93 H 0.00 0.02 -0.04 -0.55 8.40 7.83 1klpA13 ALA 93 HA 0.00 0.11 0.49 -0.75 4.34 4.19 1klpA13 ALA 93 HB3 0.00 0.06 -0.04 -0.04 1.41 1.39 1klpA13 LYS 94 H 0.00 0.24 0.10 -0.55 8.42 8.20 1klpA13 LYS 94 HA 0.00 0.13 0.67 -0.75 4.32 4.36 1klpA13 LYS 94 HB3 -0.00 -0.28 0.01 -0.04 1.79 1.47 1klpA13 LYS 94 HG3 -0.00 0.12 -0.25 -0.04 1.46 1.29 1klpA13 LYS 94 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 1klpA13 LYS 94 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 1klpA13 LYS 94 HB2 -0.00 0.25 -0.02 -0.04 1.87 2.06 1klpA13 LYS 94 HG2 -0.00 0.03 0.20 -0.04 1.46 1.65 1klpA13 LYS 94 HD2 -0.00 -0.12 0.04 -0.04 1.69 1.56 1klpA13 LYS 94 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1klpA13 ILE 95 H 0.00 0.16 0.10 -0.55 8.25 7.96 1klpA13 ILE 95 HA 0.00 0.15 0.43 -0.75 4.18 4.01 1klpA13 ILE 95 HB 0.00 -0.11 0.16 -0.04 1.89 1.90 1klpA13 ILE 95 HG13 0.00 0.02 0.12 -0.04 1.21 1.31 1klpA13 ILE 95 HG23 0.00 0.03 -0.17 -0.04 0.93 0.76 1klpA13 ILE 95 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 1klpA13 ILE 95 HG12 0.00 0.07 0.06 -0.04 1.49 1.59 1klpA13 GLU 96 H -0.00 -0.03 -0.10 -0.55 8.60 7.92 1klpA13 GLU 96 HA -0.00 0.20 0.62 -0.75 4.29 4.36 1klpA13 GLU 96 HB3 -0.00 0.01 0.02 -0.04 1.99 1.97 1klpA13 GLU 96 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 1klpA13 GLU 96 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 1klpA13 GLU 96 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.30 1klpA13 SER 97 H -0.00 -0.01 -0.10 -0.55 8.46 7.80 1klpA13 SER 97 HA -0.00 0.11 0.40 -0.75 4.49 4.24 1klpA13 SER 97 HB3 -0.00 0.07 0.11 -0.04 3.93 4.07 1klpA13 SER 97 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.93 1klpA13 GLU 98 H -0.00 0.59 0.31 -0.55 8.60 8.96 1klpA13 GLU 98 HA 0.00 -0.01 0.38 -0.75 4.29 3.91 1klpA13 GLU 98 HB3 0.00 0.02 0.05 -0.04 1.99 2.01 1klpA13 GLU 98 HG3 0.00 0.29 0.07 -0.04 2.34 2.66 1klpA13 GLU 98 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 1klpA13 GLU 98 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 1klpA13 ASN 99 H 0.00 -0.02 0.13 -0.55 8.53 8.09 1klpA13 ASN 99 HA 0.00 0.10 0.41 -0.75 4.76 4.51 1klpA13 ASN 99 HB3 0.00 0.01 0.06 -0.04 2.79 2.82 1klpA13 ASN 99 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1klpA13 ASN 99 HD22 0.00 -0.05 -0.01 -0.04 7.74 7.64 1klpA13 ASN 99 HB2 0.00 0.23 -0.33 -0.04 2.88 2.74 1klpA13 PRO 100 HA 0.00 0.03 0.40 -0.51 4.44 4.36 1klpA13 PRO 100 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 1klpA13 PRO 100 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 1klpA13 PRO 100 HD3 0.00 0.14 0.12 -0.04 3.65 3.88 1klpA13 PRO 100 HB2 0.00 0.03 0.20 -0.04 2.28 2.47 1klpA13 PRO 100 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1klpA13 PRO 100 HD2 0.00 0.14 0.09 -0.04 3.68 3.87 1klpA13 ASP 101 H 0.00 0.76 -0.30 -0.55 8.40 8.31 1klpA13 ASP 101 HA 0.00 0.01 0.47 -0.75 4.63 4.35 1klpA13 ASP 101 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 1klpA13 ASP 101 HB2 0.00 0.04 -0.45 -0.04 2.71 2.26 1klpA13 ALA 102 H 0.00 0.05 0.05 -0.55 8.40 7.96 1klpA13 ALA 102 HA 0.00 0.05 0.45 -0.75 4.34 4.09 1klpA13 ALA 102 HB3 0.00 0.03 0.14 -0.04 1.41 1.53 1klpA13 VAL 103 H 0.00 0.05 0.08 -0.55 8.24 7.82 1klpA13 VAL 103 HA 0.00 0.08 0.38 -0.75 4.13 3.83 1klpA13 VAL 103 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 1klpA13 VAL 103 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 1klpA13 VAL 103 HG23 0.00 0.04 0.07 -0.04 0.95 1.02 1klpA13 ALA 104 H 0.00 0.09 -0.00 -0.55 8.40 7.95 1klpA13 ALA 104 HA 0.00 0.07 0.33 -0.75 4.34 3.99 1klpA13 ALA 104 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 1klpA13 ASN 105 H 0.00 0.12 0.10 -0.55 8.53 8.21 1klpA13 ASN 105 HA 0.00 0.10 0.43 -0.75 4.76 4.54 1klpA13 ASN 105 HB3 0.00 0.02 0.15 -0.04 2.79 2.92 1klpA13 ASN 105 HD21 0.00 0.03 0.06 -0.04 7.03 7.09 1klpA13 ASN 105 HD22 0.00 -0.00 0.07 -0.04 7.74 7.77 1klpA13 ASN 105 HB2 0.00 0.05 0.10 -0.04 2.88 2.99 1klpA13 VAL 106 H 0.00 0.32 0.48 -0.55 8.24 8.49 1klpA13 VAL 106 HA 0.00 0.15 0.91 -0.75 4.13 4.43 1klpA13 VAL 106 HB 0.00 0.05 0.05 -0.04 2.12 2.18 1klpA13 VAL 106 HG13 0.00 0.04 0.09 -0.04 0.97 1.07 1klpA13 VAL 106 HG23 0.00 0.01 -0.36 -0.04 0.95 0.56 1klpA13 GLN 107 H 0.00 0.18 0.12 -0.55 8.47 8.23 1klpA13 GLN 107 HA 0.00 0.20 0.69 -0.75 4.36 4.49 1klpA13 GLN 107 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1klpA13 GLN 107 HG3 0.00 -0.04 0.16 -0.04 2.39 2.47 1klpA13 GLN 107 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 1klpA13 GLN 107 HE22 0.00 0.02 -0.01 -0.04 7.69 7.65 1klpA13 GLN 107 HB2 0.00 0.04 -0.22 -0.04 2.15 1.93 1klpA13 GLN 107 HG2 0.00 -0.01 0.08 -0.04 2.40 2.43 1klpA13 ALA 108 H 0.00 0.12 0.15 -0.55 8.40 8.12 1klpA13 ALA 108 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1klpA13 ALA 108 HB3 0.00 0.01 0.03 -0.04 1.41 1.40 1klpA13 ARG 109 H 0.00 0.02 -0.09 -0.55 8.46 7.84 1klpA13 ARG 109 HA 0.00 0.28 0.93 -0.75 4.34 4.79 1klpA13 ARG 109 HB3 0.00 0.08 -0.18 -0.04 1.80 1.66 1klpA13 ARG 109 HG3 0.00 0.02 0.08 -0.04 1.67 1.73 1klpA13 ARG 109 HD3 0.00 0.03 0.01 -0.04 3.22 3.23 1klpA13 ARG 109 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 1klpA13 ARG 109 HG2 0.00 -0.05 0.03 -0.04 1.67 1.60 1klpA13 ARG 109 HD2 0.00 -0.13 -0.21 -0.04 3.22 2.84 1klpA13 LEU 110 H 0.00 0.32 -0.08 -0.55 8.37 8.07 1klpA13 LEU 110 HA 0.00 0.13 0.71 -0.75 4.35 4.44 1klpA13 LEU 110 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1klpA13 LEU 110 HG 0.00 0.18 0.06 -0.04 1.64 1.84 1klpA13 LEU 110 HD13 0.00 -0.01 0.10 -0.04 0.93 0.98 1klpA13 LEU 110 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1klpA13 LEU 110 HB2 0.00 -0.01 -0.21 -0.04 1.64 1.38 1klpA13 GLU 111 H 0.00 0.13 0.08 -0.55 8.60 8.26 1klpA13 GLU 111 HA 0.00 0.23 0.84 -0.75 4.29 4.60 1klpA13 GLU 111 HB3 0.00 0.04 0.21 -0.04 1.99 2.20 1klpA13 GLU 111 HG3 -0.00 0.03 -0.10 -0.04 2.34 2.22 1klpA13 GLU 111 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 1klpA13 GLU 111 HG2 0.00 -0.17 -0.59 -0.04 2.34 1.53 1klpA13 ALA 112 H 0.00 0.35 0.22 -0.55 8.40 8.43 1klpA13 ALA 112 HA 0.00 0.01 0.40 -0.75 4.34 3.99 1klpA13 ALA 112 HB3 0.00 0.05 -0.02 -0.04 1.41 1.39 1klpA13 GLU 113 H 0.00 0.08 0.07 -0.55 8.60 8.20 1klpA13 GLU 113 HA 0.00 0.10 0.48 -0.75 4.29 4.11 1klpA13 GLU 113 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 1klpA13 GLU 113 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1klpA13 GLU 113 HB2 -0.00 -0.04 -0.38 -0.04 2.09 1.63 1klpA13 GLU 113 HG2 -0.00 0.03 0.22 -0.04 2.34 2.54 1klpA13 SER 114 H 0.00 0.04 0.12 -0.55 8.46 8.07 1klpA13 SER 114 HA 0.00 0.02 0.37 -0.75 4.49 4.13 1klpA13 SER 114 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 1klpA13 SER 114 HB2 0.00 -0.00 -0.39 -0.04 3.95 3.51 1klpA13 LYS 115 H 0.00 0.15 0.07 -0.55 8.42 8.08 1klpA13 LYS 115 HA -0.00 0.30 0.67 -0.75 4.32 4.54 1klpA13 LYS 115 HB3 0.00 -0.02 0.02 -0.04 1.79 1.74 1klpA13 LYS 115 HG3 -0.00 0.00 0.05 -0.04 1.46 1.48 1klpA13 LYS 115 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1klpA13 LYS 115 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1klpA13 LYS 115 HB2 -0.00 0.05 -0.17 -0.04 1.87 1.72 1klpA13 LYS 115 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.43 1klpA13 LYS 115 HD2 -0.00 0.05 0.05 -0.04 1.69 1.75 1klpA13 LYS 115 HE2 -0.00 0.00 0.00 -0.04 2.99 2.96