============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 22.325 28.011 -33.142 -99.200 -91.000 PHE 16 1.000 20.765 27.101 -25.628 -99.200 -91.000 PHE 19 1.000 15.423 26.668 -24.919 -99.200 -91.000 PHE 65 1.000 24.523 25.997 -25.648 -99.200 -91.000 PHE 68 1.000 18.804 24.121 -28.063 -99.200 -91.000 PHE 89 1.000 -9.534 30.687 -42.700 -99.200 -91.000 PHE 92 1.000 -4.762 33.694 -36.700 -99.200 -91.000 TYR 99 0.840 -16.957 35.255 -43.749 -99.200 -91.000 HIS 107 0.900 -5.890 32.365 -27.485 -99.200 -91.000 TYR 138 0.840 -8.250 31.748 -47.816 -99.200 -91.000 PHE 141 1.000 -4.828 34.458 -42.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kneA9 ALA 1 HA 0.01 0.05 0.10 -0.75 4.34 3.75 2kneA9 ALA 1 HB3 0.01 -0.03 -0.03 -0.04 1.41 1.33 2kneA9 ASP 2 H 0.03 0.28 0.07 -0.55 8.40 8.23 2kneA9 ASP 2 HA 0.03 0.02 0.32 -0.75 4.63 4.24 2kneA9 ASP 2 HB2 0.02 -0.06 -0.10 -0.04 2.71 2.52 2kneA9 ASP 2 HB3 0.01 0.21 0.03 -0.04 2.70 2.90 2kneA9 GLN 3 H 0.03 -0.04 -0.55 -0.55 8.47 7.35 2kneA9 GLN 3 HA 0.01 -0.17 0.30 -0.75 4.36 3.74 2kneA9 GLN 3 HB2 -0.03 -0.00 -0.17 -0.04 2.15 1.90 2kneA9 GLN 3 HB3 -0.04 0.20 0.46 -0.04 2.02 2.60 2kneA9 GLN 3 HG2 -0.09 -0.01 -0.21 -0.04 2.40 2.05 2kneA9 GLN 3 HG3 -0.15 -0.09 -0.05 -0.04 2.39 2.06 2kneA9 GLN 3 HE21 -0.19 -0.04 -0.08 -0.04 6.97 6.62 2kneA9 GLN 3 HE22 -0.15 -0.03 -0.05 -0.04 7.69 7.42 2kneA9 LEU 4 H -0.00 -0.02 0.09 -0.55 8.37 7.89 2kneA9 LEU 4 HA -0.02 0.08 0.33 -0.75 4.35 3.97 2kneA9 LEU 4 HB2 -0.00 0.24 -0.50 -0.04 1.64 1.34 2kneA9 LEU 4 HB3 -0.00 -0.08 -0.11 -0.04 1.64 1.40 2kneA9 LEU 4 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 2kneA9 LEU 4 HD13 -0.02 -0.04 0.05 -0.04 0.93 0.89 2kneA9 LEU 4 HD23 -0.02 0.01 0.11 -0.04 0.89 0.95 2kneA9 THR 5 H 0.01 0.06 0.14 -0.55 8.28 7.93 2kneA9 THR 5 HA 0.00 0.18 0.59 -0.75 4.39 4.40 2kneA9 THR 5 HB 0.01 0.14 0.12 -0.04 4.32 4.55 2kneA9 THR 5 HG23 0.03 0.00 0.09 -0.04 1.22 1.31 2kneA9 GLU 6 H 0.00 0.24 0.22 -0.55 8.60 8.51 2kneA9 GLU 6 HA -0.01 0.13 0.39 -0.75 4.29 4.05 2kneA9 GLU 6 HB2 -0.00 0.04 -0.00 -0.04 2.09 2.09 2kneA9 GLU 6 HB3 -0.01 0.10 0.14 -0.04 1.99 2.18 2kneA9 GLU 6 HG2 0.01 -0.22 0.12 -0.04 2.34 2.20 2kneA9 GLU 6 HG3 -0.00 0.10 0.05 -0.04 2.34 2.45 2kneA9 GLU 7 H 0.02 0.10 -0.19 -0.55 8.60 7.98 2kneA9 GLU 7 HA 0.03 0.09 0.34 -0.75 4.29 3.99 2kneA9 GLU 7 HB2 0.02 0.03 0.08 -0.04 2.09 2.19 2kneA9 GLU 7 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.96 2kneA9 GLU 7 HG2 0.05 0.01 -0.19 -0.04 2.34 2.17 2kneA9 GLU 7 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 2kneA9 GLN 8 H 0.05 0.25 -0.46 -0.55 8.47 7.77 2kneA9 GLN 8 HA 0.18 0.07 0.46 -0.75 4.36 4.31 2kneA9 GLN 8 HB2 0.05 0.12 0.13 -0.04 2.15 2.41 2kneA9 GLN 8 HB3 0.13 0.04 -0.00 -0.04 2.02 2.15 2kneA9 GLN 8 HG2 0.18 0.07 0.02 -0.04 2.40 2.62 2kneA9 GLN 8 HG3 0.08 -0.05 0.02 -0.04 2.39 2.40 2kneA9 GLN 8 HE21 0.23 0.05 -0.03 -0.04 6.97 7.18 2kneA9 GLN 8 HE22 0.09 0.06 -0.07 -0.04 7.69 7.73 2kneA9 ILE 9 H 0.03 0.35 -0.06 -0.55 8.25 8.02 2kneA9 ILE 9 HA 0.06 0.02 0.40 -0.75 4.18 3.91 2kneA9 ILE 9 HB -0.01 0.12 0.18 -0.04 1.89 2.14 2kneA9 ILE 9 HG12 -0.10 -0.00 0.00 -0.04 1.49 1.35 2kneA9 ILE 9 HG13 -0.04 -0.02 0.02 -0.04 1.21 1.13 2kneA9 ILE 9 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.75 2kneA9 ILE 9 HD13 -0.07 -0.00 -0.00 -0.04 0.88 0.76 2kneA9 ALA 10 H 0.05 0.47 -0.22 -0.55 8.40 8.15 2kneA9 ALA 10 HA 0.03 -0.00 0.34 -0.75 4.34 3.96 2kneA9 ALA 10 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2kneA9 GLU 11 H 0.11 0.48 -0.09 -0.55 8.60 8.55 2kneA9 GLU 11 HA 0.04 0.03 0.43 -0.75 4.29 4.03 2kneA9 GLU 11 HB2 0.07 0.01 0.12 -0.04 2.09 2.25 2kneA9 GLU 11 HB3 0.14 0.03 0.13 -0.04 1.99 2.26 2kneA9 GLU 11 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2kneA9 GLU 11 HG3 -0.06 0.00 -0.14 -0.04 2.34 2.10 2kneA9 PHE 12 H 0.36 0.60 -0.08 -0.55 8.34 8.67 2kneA9 PHE 12 HA 0.17 0.02 0.41 -0.75 4.62 4.47 2kneA9 PHE 12 HB2 0.12 0.14 0.17 -0.04 3.15 3.54 2kneA9 PHE 12 HB3 0.21 -0.06 -0.04 -0.04 3.06 3.13 2kneA9 PHE 12 HD2 0.30 0.07 0.01 -0.04 7.28 7.61 2kneA9 PHE 12 HE2 0.17 -0.02 -0.05 -0.04 7.38 7.44 2kneA9 PHE 12 HZ 0.11 0.07 -0.09 -0.04 7.32 7.37 2kneA9 LYS 13 H 0.15 0.70 -0.14 -0.55 8.42 8.58 2kneA9 LYS 13 HA -0.12 -0.04 0.37 -0.75 4.32 3.78 2kneA9 LYS 13 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2kneA9 LYS 13 HB3 0.02 0.14 0.16 -0.04 1.79 2.07 2kneA9 LYS 13 HG2 -0.02 0.00 -0.24 -0.04 1.46 1.17 2kneA9 LYS 13 HG3 -0.04 -0.06 0.01 -0.04 1.46 1.34 2kneA9 LYS 13 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2kneA9 LYS 13 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2kneA9 LYS 13 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2kneA9 LYS 13 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2kneA9 GLU 14 H 0.03 0.43 -0.10 -0.55 8.60 8.41 2kneA9 GLU 14 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 2kneA9 GLU 14 HB2 0.01 0.17 0.14 -0.04 2.09 2.37 2kneA9 GLU 14 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2kneA9 GLU 14 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.31 2kneA9 GLU 14 HG3 0.01 0.11 0.13 -0.04 2.34 2.55 2kneA9 ALA 15 H 0.04 0.35 -0.39 -0.55 8.40 7.86 2kneA9 ALA 15 HA -0.00 0.01 0.36 -0.75 4.34 3.95 2kneA9 ALA 15 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 2kneA9 PHE 16 H 0.22 0.54 -0.21 -0.55 8.34 8.33 2kneA9 PHE 16 HA -0.83 -0.02 0.40 -0.75 4.62 3.42 2kneA9 PHE 16 HB2 -0.22 0.30 0.21 -0.04 3.15 3.39 2kneA9 PHE 16 HB3 -0.37 -0.10 -0.04 -0.04 3.06 2.51 2kneA9 PHE 16 HD2 -0.29 0.06 -0.03 -0.04 7.28 6.98 2kneA9 PHE 16 HE2 -0.74 -0.04 -0.06 -0.04 7.38 6.49 2kneA9 PHE 16 HZ -1.56 -0.05 -0.01 -0.04 7.32 5.67 2kneA9 SER 17 H -0.12 0.44 -0.18 -0.55 8.46 8.05 2kneA9 SER 17 HA -0.21 -0.03 0.42 -0.75 4.49 3.91 2kneA9 SER 17 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.91 2kneA9 SER 17 HB3 -0.08 -0.07 0.12 -0.04 3.93 3.86 2kneA9 LEU 18 H -0.31 0.37 -0.59 -0.55 8.37 7.30 2kneA9 LEU 18 HA -0.08 0.07 0.41 -0.75 4.35 3.99 2kneA9 LEU 18 HB2 -0.06 0.25 0.18 -0.04 1.64 1.96 2kneA9 LEU 18 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 2kneA9 LEU 18 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 2kneA9 LEU 18 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.77 2kneA9 LEU 18 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 2kneA9 PHE 19 H -0.92 0.26 -0.11 -0.55 8.34 7.02 2kneA9 PHE 19 HA -0.03 0.21 0.79 -0.75 4.62 4.84 2kneA9 PHE 19 HB2 -0.05 -0.10 0.05 -0.04 3.15 3.02 2kneA9 PHE 19 HB3 -0.03 0.04 -0.01 -0.04 3.06 3.02 2kneA9 PHE 19 HD2 -0.09 -0.06 -0.22 -0.04 7.28 6.87 2kneA9 PHE 19 HE2 -0.42 -0.06 -0.11 -0.04 7.38 6.76 2kneA9 PHE 19 HZ -2.27 -0.07 -0.03 -0.04 7.32 4.91 2kneA9 ASP 20 H -0.59 0.35 -0.11 -0.55 8.40 7.50 2kneA9 ASP 20 HA 0.06 -0.08 0.54 -0.75 4.63 4.40 2kneA9 ASP 20 HB2 -0.25 0.15 0.17 -0.04 2.71 2.74 2kneA9 ASP 20 HB3 -0.07 -0.23 0.08 -0.04 2.70 2.44 2kneA9 LYS 21 H 0.04 0.21 0.33 -0.55 8.42 8.45 2kneA9 LYS 21 HA -0.00 0.22 0.42 -0.75 4.32 4.20 2kneA9 LYS 21 HB2 0.03 0.10 0.20 -0.04 1.87 2.15 2kneA9 LYS 21 HB3 0.02 -0.17 0.15 -0.04 1.79 1.75 2kneA9 LYS 21 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.34 2kneA9 LYS 21 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 2kneA9 LYS 21 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 2kneA9 LYS 21 HD3 0.01 -0.10 -0.03 -0.04 1.68 1.52 2kneA9 LYS 21 HE2 0.00 0.07 -0.00 -0.04 2.99 3.02 2kneA9 LYS 21 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2kneA9 ASP 22 H 0.01 -0.00 0.04 -0.55 8.40 7.90 2kneA9 ASP 22 HA 0.00 0.29 0.73 -0.75 4.63 4.89 2kneA9 ASP 22 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 2kneA9 ASP 22 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 2kneA9 GLY 23 H -0.01 0.19 -0.60 -0.55 8.43 7.46 2kneA9 GLY 23 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 2kneA9 GLY 23 HA3 -0.01 0.14 0.27 -0.51 4.01 3.91 2kneA9 ASP 24 H 0.02 -0.03 -0.37 -0.55 8.40 7.48 2kneA9 ASP 24 HA 0.02 0.24 0.60 -0.75 4.63 4.74 2kneA9 ASP 24 HB2 0.02 0.03 0.10 -0.04 2.71 2.81 2kneA9 ASP 24 HB3 0.02 0.07 0.02 -0.04 2.70 2.77 2kneA9 GLY 25 H 0.04 0.01 -0.32 -0.55 8.43 7.61 2kneA9 GLY 25 HA2 0.08 0.02 0.22 -0.51 4.01 3.83 2kneA9 GLY 25 HA3 0.07 0.19 0.57 -0.51 4.01 4.32 2kneA9 THR 26 H 0.05 0.03 -0.31 -0.55 8.28 7.50 2kneA9 THR 26 HA 0.06 0.23 0.77 -0.75 4.39 4.71 2kneA9 THR 26 HB 0.04 0.00 -0.13 -0.04 4.32 4.19 2kneA9 THR 26 HG23 0.06 0.03 -0.34 -0.04 1.22 0.92 2kneA9 ILE 27 H 0.02 0.54 0.21 -0.55 8.25 8.48 2kneA9 ILE 27 HA 0.05 0.05 0.75 -0.75 4.18 4.28 2kneA9 ILE 27 HB -0.06 -0.06 0.23 -0.04 1.89 1.96 2kneA9 ILE 27 HG12 -0.51 0.05 -0.05 -0.04 1.49 0.94 2kneA9 ILE 27 HG13 0.06 -0.01 -0.12 -0.04 1.21 1.09 2kneA9 ILE 27 HG23 -0.10 0.01 -0.11 -0.04 0.93 0.69 2kneA9 ILE 27 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.62 2kneA9 THR 28 H 0.03 0.12 0.23 -0.55 8.28 8.11 2kneA9 THR 28 HA 0.01 0.30 0.88 -0.75 4.39 4.81 2kneA9 THR 28 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 2kneA9 THR 28 HG23 0.02 0.06 -0.15 -0.04 1.22 1.11 2kneA9 THR 29 H 0.00 0.28 0.19 -0.55 8.28 8.21 2kneA9 THR 29 HA -0.01 0.13 0.43 -0.75 4.39 4.20 2kneA9 THR 29 HB -0.00 0.02 0.02 -0.04 4.32 4.31 2kneA9 THR 29 HG23 -0.00 0.07 0.04 -0.04 1.22 1.29 2kneA9 LYS 30 H 0.01 0.07 -0.15 -0.55 8.42 7.80 2kneA9 LYS 30 HA 0.01 0.13 0.42 -0.75 4.32 4.12 2kneA9 LYS 30 HB2 0.01 0.05 0.11 -0.04 1.87 1.99 2kneA9 LYS 30 HB3 0.01 -0.11 0.13 -0.04 1.79 1.78 2kneA9 LYS 30 HG2 0.01 0.03 -0.26 -0.04 1.46 1.19 2kneA9 LYS 30 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 2kneA9 LYS 30 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2kneA9 LYS 30 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 2kneA9 LYS 30 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2kneA9 LYS 30 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2kneA9 GLU 31 H 0.02 0.03 -0.04 -0.55 8.60 8.06 2kneA9 GLU 31 HA 0.02 0.09 0.45 -0.75 4.29 4.10 2kneA9 GLU 31 HB2 0.06 0.26 0.24 -0.04 2.09 2.61 2kneA9 GLU 31 HB3 0.03 -0.11 0.24 -0.04 1.99 2.11 2kneA9 GLU 31 HG2 0.03 -0.10 0.20 -0.04 2.34 2.42 2kneA9 GLU 31 HG3 0.04 0.18 -0.01 -0.04 2.34 2.51 2kneA9 LEU 32 H 0.01 0.29 -0.41 -0.55 8.37 7.71 2kneA9 LEU 32 HA -0.00 0.07 0.42 -0.75 4.35 4.08 2kneA9 LEU 32 HB2 -0.02 0.09 0.08 -0.04 1.64 1.74 2kneA9 LEU 32 HB3 -0.01 0.04 0.11 -0.04 1.64 1.73 2kneA9 LEU 32 HG -0.03 -0.00 -0.04 -0.04 1.64 1.53 2kneA9 LEU 32 HD13 -0.07 -0.00 -0.05 -0.04 0.93 0.76 2kneA9 LEU 32 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 2kneA9 GLY 33 H 0.00 0.45 -0.04 -0.55 8.43 8.30 2kneA9 GLY 33 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 2kneA9 GLY 33 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2kneA9 THR 34 H 0.01 0.43 -0.13 -0.55 8.28 8.04 2kneA9 THR 34 HA 0.01 0.03 0.43 -0.75 4.39 4.11 2kneA9 THR 34 HB 0.02 0.04 0.12 -0.04 4.32 4.46 2kneA9 THR 34 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 2kneA9 VAL 35 H 0.02 0.41 -0.06 -0.55 8.24 8.06 2kneA9 VAL 35 HA 0.02 0.06 0.42 -0.75 4.13 3.88 2kneA9 VAL 35 HB 0.03 0.10 0.21 -0.04 2.12 2.42 2kneA9 VAL 35 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2kneA9 VAL 35 HG23 0.06 0.01 0.12 -0.04 0.95 1.10 2kneA9 MET 36 H 0.01 0.47 -0.12 -0.55 8.47 8.28 2kneA9 MET 36 HA 0.01 0.03 0.39 -0.75 4.52 4.20 2kneA9 MET 36 HB2 0.00 0.01 0.09 -0.04 2.15 2.20 2kneA9 MET 36 HB3 0.00 0.08 0.11 -0.04 2.03 2.18 2kneA9 MET 36 HG2 0.01 0.01 -0.21 -0.04 2.63 2.39 2kneA9 MET 36 HG3 0.00 -0.00 0.02 -0.04 2.56 2.54 2kneA9 MET 36 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.97 2kneA9 ARG 37 H 0.01 0.54 -0.21 -0.55 8.46 8.24 2kneA9 ARG 37 HA 0.01 0.24 0.51 -0.75 4.34 4.35 2kneA9 ARG 37 HB2 0.01 0.05 0.21 -0.04 1.90 2.13 2kneA9 ARG 37 HB3 0.01 0.13 0.20 -0.04 1.80 2.10 2kneA9 ARG 37 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.57 2kneA9 ARG 37 HG3 0.01 0.06 0.15 -0.04 1.67 1.85 2kneA9 ARG 37 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2kneA9 ARG 37 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 2kneA9 SER 38 H 0.02 0.47 -0.25 -0.55 8.46 8.15 2kneA9 SER 38 HA 0.03 -0.01 0.43 -0.75 4.49 4.18 2kneA9 SER 38 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2kneA9 SER 38 HB3 0.01 -0.03 0.16 -0.04 3.93 4.02 2kneA9 LEU 39 H 0.02 0.40 -0.56 -0.55 8.37 7.68 2kneA9 LEU 39 HA 0.03 0.04 0.47 -0.75 4.35 4.14 2kneA9 LEU 39 HB2 0.02 -0.03 0.17 -0.04 1.64 1.76 2kneA9 LEU 39 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 2kneA9 LEU 39 HG 0.03 0.00 0.16 -0.04 1.64 1.80 2kneA9 LEU 39 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 2kneA9 LEU 39 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 2kneA9 GLY 40 H 0.03 0.45 -0.60 -0.55 8.43 7.77 2kneA9 GLY 40 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 2kneA9 GLY 40 HA3 0.01 0.07 0.63 -0.51 4.01 4.21 2kneA9 GLN 41 H 0.01 0.27 0.01 -0.55 8.47 8.22 2kneA9 GLN 41 HA 0.00 0.15 0.83 -0.75 4.36 4.59 2kneA9 GLN 41 HB2 0.01 0.04 -0.10 -0.04 2.15 2.06 2kneA9 GLN 41 HB3 0.00 -0.11 -0.05 -0.04 2.02 1.82 2kneA9 GLN 41 HG2 0.01 0.10 -0.48 -0.04 2.40 1.99 2kneA9 GLN 41 HG3 0.01 -0.05 -0.12 -0.04 2.39 2.18 2kneA9 GLN 41 HE21 0.01 0.05 -0.12 -0.04 6.97 6.87 2kneA9 GLN 41 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.56 2kneA9 ASN 42 H -0.00 0.12 0.00 -0.55 8.53 8.11 2kneA9 ASN 42 HA 0.00 0.24 0.85 -0.75 4.76 5.10 2kneA9 ASN 42 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.90 2kneA9 ASN 42 HB3 -0.00 0.05 -0.05 -0.04 2.79 2.75 2kneA9 ASN 42 HD21 -0.00 -0.02 0.07 -0.04 7.03 7.04 2kneA9 ASN 42 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.73 2kneA9 PRO 43 HA -0.00 0.01 0.44 -0.51 4.44 4.38 2kneA9 PRO 43 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.22 2kneA9 PRO 43 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 2kneA9 PRO 43 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2kneA9 PRO 43 HG3 0.00 0.04 -0.04 -0.04 2.03 1.99 2kneA9 PRO 43 HD2 0.00 0.20 0.06 -0.04 3.68 3.91 2kneA9 PRO 43 HD3 0.00 0.09 -0.45 -0.04 3.65 3.25 2kneA9 THR 44 H -0.00 0.07 0.18 -0.55 8.28 7.98 2kneA9 THR 44 HA -0.00 0.22 0.56 -0.75 4.39 4.41 2kneA9 THR 44 HB -0.00 0.15 0.13 -0.04 4.32 4.56 2kneA9 THR 44 HG23 -0.00 -0.06 -0.01 -0.04 1.22 1.11 2kneA9 GLU 45 H -0.00 0.21 0.18 -0.55 8.60 8.44 2kneA9 GLU 45 HA -0.00 0.15 0.43 -0.75 4.29 4.11 2kneA9 GLU 45 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 2kneA9 GLU 45 HB3 -0.00 0.08 0.16 -0.04 1.99 2.19 2kneA9 GLU 45 HG2 -0.00 -0.14 0.17 -0.04 2.34 2.34 2kneA9 GLU 45 HG3 -0.00 0.05 -0.09 -0.04 2.34 2.26 2kneA9 ALA 46 H -0.00 0.13 -0.08 -0.55 8.40 7.91 2kneA9 ALA 46 HA -0.00 0.09 0.36 -0.75 4.34 4.03 2kneA9 ALA 46 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2kneA9 GLU 47 H -0.00 0.21 -0.74 -0.55 8.60 7.52 2kneA9 GLU 47 HA -0.01 0.05 0.40 -0.75 4.29 3.98 2kneA9 GLU 47 HB2 -0.00 -0.11 0.08 -0.04 2.09 2.01 2kneA9 GLU 47 HB3 -0.00 0.24 0.03 -0.04 1.99 2.21 2kneA9 GLU 47 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.29 2kneA9 GLU 47 HG3 -0.01 -0.02 -0.16 -0.04 2.34 2.11 2kneA9 LEU 48 H -0.00 0.38 -0.13 -0.55 8.37 8.07 2kneA9 LEU 48 HA -0.01 0.03 0.38 -0.75 4.35 4.00 2kneA9 LEU 48 HB2 -0.00 0.25 0.19 -0.04 1.64 2.04 2kneA9 LEU 48 HB3 -0.00 -0.08 0.01 -0.04 1.64 1.52 2kneA9 LEU 48 HG -0.00 0.03 0.12 -0.04 1.64 1.75 2kneA9 LEU 48 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.91 2kneA9 LEU 48 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2kneA9 GLN 49 H -0.00 0.22 -0.42 -0.55 8.47 7.72 2kneA9 GLN 49 HA -0.00 0.06 0.48 -0.75 4.36 4.14 2kneA9 GLN 49 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 2kneA9 GLN 49 HB3 -0.00 0.08 0.15 -0.04 2.02 2.21 2kneA9 GLN 49 HG2 -0.00 0.03 -0.25 -0.04 2.40 2.13 2kneA9 GLN 49 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 2kneA9 GLN 49 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 2kneA9 GLN 49 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2kneA9 ASP 50 H -0.00 0.52 0.06 -0.55 8.40 8.43 2kneA9 ASP 50 HA -0.01 0.04 0.37 -0.75 4.63 4.28 2kneA9 ASP 50 HB2 -0.01 0.01 0.15 -0.04 2.71 2.83 2kneA9 ASP 50 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.63 2kneA9 MET 51 H -0.01 0.52 -0.15 -0.55 8.47 8.28 2kneA9 MET 51 HA -0.02 0.06 0.40 -0.75 4.52 4.21 2kneA9 MET 51 HB2 -0.02 0.06 0.07 -0.04 2.15 2.23 2kneA9 MET 51 HB3 -0.02 -0.01 -0.06 -0.04 2.03 1.89 2kneA9 MET 51 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 2kneA9 MET 51 HG3 -0.01 0.04 0.07 -0.04 2.56 2.61 2kneA9 MET 51 HE3 -0.02 0.00 -0.05 -0.04 2.10 2.00 2kneA9 ILE 52 H -0.02 0.34 -0.14 -0.55 8.25 7.88 2kneA9 ILE 52 HA -0.02 -0.00 0.34 -0.75 4.18 3.74 2kneA9 ILE 52 HB -0.01 0.36 0.21 -0.04 1.89 2.41 2kneA9 ILE 52 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 2kneA9 ILE 52 HG13 -0.02 -0.08 -0.10 -0.04 1.21 0.97 2kneA9 ILE 52 HG23 -0.01 0.00 -0.25 -0.04 0.93 0.64 2kneA9 ILE 52 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 2kneA9 ASN 53 H -0.01 0.55 -0.26 -0.55 8.53 8.26 2kneA9 ASN 53 HA -0.00 -0.05 0.35 -0.75 4.76 4.30 2kneA9 ASN 53 HB2 -0.01 0.17 0.11 -0.04 2.88 3.11 2kneA9 ASN 53 HB3 -0.00 -0.03 -0.02 -0.04 2.79 2.70 2kneA9 ASN 53 HD21 -0.00 -0.03 -0.20 -0.04 7.03 6.75 2kneA9 ASN 53 HD22 -0.00 -0.11 -0.04 -0.04 7.74 7.54 2kneA9 GLU 54 H -0.01 0.35 -0.39 -0.55 8.60 8.00 2kneA9 GLU 54 HA -0.01 0.04 0.42 -0.75 4.29 3.98 2kneA9 GLU 54 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 2kneA9 GLU 54 HB3 -0.02 0.09 0.11 -0.04 1.99 2.13 2kneA9 GLU 54 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.22 2kneA9 GLU 54 HG3 -0.02 0.00 -0.14 -0.04 2.34 2.15 2kneA9 VAL 55 H -0.02 0.35 -0.14 -0.55 8.24 7.88 2kneA9 VAL 55 HA -0.02 0.12 0.61 -0.75 4.13 4.09 2kneA9 VAL 55 HB -0.04 0.04 0.04 -0.04 2.12 2.12 2kneA9 VAL 55 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.81 2kneA9 VAL 55 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.82 2kneA9 ASP 56 H -0.01 0.48 -0.27 -0.55 8.40 8.05 2kneA9 ASP 56 HA 0.01 -0.03 0.56 -0.75 4.63 4.41 2kneA9 ASP 56 HB2 -0.00 0.15 -0.07 -0.04 2.71 2.76 2kneA9 ASP 56 HB3 0.00 0.08 0.17 -0.04 2.70 2.91 2kneA9 ALA 57 H 0.01 0.38 0.30 -0.55 8.40 8.55 2kneA9 ALA 57 HA 0.01 0.18 0.38 -0.75 4.34 4.16 2kneA9 ALA 57 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 2kneA9 ASP 58 H 0.02 0.03 -0.07 -0.55 8.40 7.83 2kneA9 ASP 58 HA 0.02 0.21 0.59 -0.75 4.63 4.70 2kneA9 ASP 58 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 2kneA9 ASP 58 HB3 0.03 -0.02 0.08 -0.04 2.70 2.75 2kneA9 GLY 59 H 0.01 0.27 -0.52 -0.55 8.43 7.65 2kneA9 GLY 59 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 2kneA9 GLY 59 HA3 0.01 0.13 0.35 -0.51 4.01 3.99 2kneA9 ASN 60 H 0.02 -0.01 -0.38 -0.55 8.53 7.61 2kneA9 ASN 60 HA 0.01 0.22 0.54 -0.75 4.76 4.78 2kneA9 ASN 60 HB2 0.02 0.03 0.10 -0.04 2.88 2.98 2kneA9 ASN 60 HB3 0.02 0.07 -0.02 -0.04 2.79 2.82 2kneA9 ASN 60 HD21 0.03 0.04 -0.07 -0.04 7.03 6.99 2kneA9 ASN 60 HD22 0.04 -0.03 -0.17 -0.04 7.74 7.55 2kneA9 GLY 61 H 0.01 0.05 -0.43 -0.55 8.43 7.51 2kneA9 GLY 61 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 2kneA9 GLY 61 HA3 0.01 0.15 0.52 -0.51 4.01 4.18 2kneA9 THR 62 H 0.01 0.05 -0.33 -0.55 8.28 7.47 2kneA9 THR 62 HA 0.00 0.19 0.66 -0.75 4.39 4.50 2kneA9 THR 62 HB 0.02 0.11 0.03 -0.04 4.32 4.44 2kneA9 THR 62 HG23 0.01 0.03 -0.28 -0.04 1.22 0.94 2kneA9 ILE 63 H 0.00 0.40 0.21 -0.55 8.25 8.31 2kneA9 ILE 63 HA 0.03 0.08 0.93 -0.75 4.18 4.47 2kneA9 ILE 63 HB -0.02 -0.04 0.10 -0.04 1.89 1.88 2kneA9 ILE 63 HG12 -0.01 0.06 -0.26 -0.04 1.49 1.25 2kneA9 ILE 63 HG13 -0.02 -0.10 -0.28 -0.04 1.21 0.78 2kneA9 ILE 63 HG23 0.04 0.08 -0.14 -0.04 0.93 0.87 2kneA9 ILE 63 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.71 2kneA9 ASP 64 H 0.08 0.08 0.14 -0.55 8.40 8.15 2kneA9 ASP 64 HA 0.11 0.27 0.82 -0.75 4.63 5.08 2kneA9 ASP 64 HB2 0.15 -0.03 0.22 -0.04 2.71 3.01 2kneA9 ASP 64 HB3 0.09 0.07 0.02 -0.04 2.70 2.85 2kneA9 PHE 65 H 0.31 0.21 0.17 -0.55 8.34 8.48 2kneA9 PHE 65 HA 0.42 0.11 0.42 -0.75 4.62 4.81 2kneA9 PHE 65 HB2 0.13 0.04 0.19 -0.04 3.15 3.47 2kneA9 PHE 65 HB3 0.09 0.04 0.11 -0.04 3.06 3.26 2kneA9 PHE 65 HD2 0.08 -0.04 -0.03 -0.04 7.28 7.25 2kneA9 PHE 65 HE2 -0.28 0.01 -0.03 -0.04 7.38 7.04 2kneA9 PHE 65 HZ -0.58 0.02 -0.08 -0.04 7.32 6.65 2kneA9 PRO 66 HA 0.19 0.09 0.39 -0.51 4.44 4.60 2kneA9 PRO 66 HB2 0.09 0.08 0.00 -0.04 2.28 2.41 2kneA9 PRO 66 HB3 0.08 0.09 0.11 -0.04 2.02 2.26 2kneA9 PRO 66 HG2 0.12 -0.06 0.05 -0.04 2.03 2.10 2kneA9 PRO 66 HG3 0.09 0.12 0.07 -0.04 2.03 2.28 2kneA9 PRO 66 HD2 0.24 -0.02 0.13 -0.04 3.68 3.98 2kneA9 PRO 66 HD3 0.18 0.19 0.15 -0.04 3.65 4.14 2kneA9 GLU 67 H 0.16 0.06 -0.30 -0.55 8.60 7.98 2kneA9 GLU 67 HA 0.07 0.08 0.40 -0.75 4.29 4.09 2kneA9 GLU 67 HB2 0.10 -0.03 0.10 -0.04 2.09 2.22 2kneA9 GLU 67 HB3 0.04 0.16 0.16 -0.04 1.99 2.31 2kneA9 GLU 67 HG2 0.04 0.09 0.13 -0.04 2.34 2.57 2kneA9 GLU 67 HG3 0.07 -0.06 0.09 -0.04 2.34 2.40 2kneA9 PHE 68 H 0.31 0.22 -0.74 -0.55 8.34 7.58 2kneA9 PHE 68 HA -0.02 0.05 0.52 -0.75 4.62 4.42 2kneA9 PHE 68 HB2 -0.01 0.08 0.09 -0.04 3.15 3.27 2kneA9 PHE 68 HB3 0.26 0.01 0.20 -0.04 3.06 3.49 2kneA9 PHE 68 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 2kneA9 PHE 68 HE2 -0.23 0.00 -0.06 -0.04 7.38 7.05 2kneA9 PHE 68 HZ 0.01 0.04 -0.07 -0.04 7.32 7.26 2kneA9 LEU 69 H 0.45 0.44 0.12 -0.55 8.37 8.84 2kneA9 LEU 69 HA 0.21 0.01 0.38 -0.75 4.35 4.19 2kneA9 LEU 69 HB2 0.17 0.05 0.15 -0.04 1.64 1.98 2kneA9 LEU 69 HB3 0.07 0.02 -0.01 -0.04 1.64 1.68 2kneA9 LEU 69 HG 0.64 0.02 0.05 -0.04 1.64 2.30 2kneA9 LEU 69 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2kneA9 LEU 69 HD23 0.02 0.00 -0.02 -0.04 0.89 0.84 2kneA9 THR 70 H 0.08 0.42 -0.17 -0.55 8.28 8.07 2kneA9 THR 70 HA 0.02 0.02 0.33 -0.75 4.39 4.01 2kneA9 THR 70 HB 0.01 0.07 0.04 -0.04 4.32 4.39 2kneA9 THR 70 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 2kneA9 MET 71 H -0.06 0.30 -0.33 -0.55 8.47 7.84 2kneA9 MET 71 HA -0.05 0.03 0.44 -0.75 4.52 4.17 2kneA9 MET 71 HB2 -0.26 0.11 0.14 -0.04 2.15 2.10 2kneA9 MET 71 HB3 -0.14 -0.05 0.03 -0.04 2.03 1.83 2kneA9 MET 71 HG2 -0.07 -0.05 0.04 -0.04 2.63 2.51 2kneA9 MET 71 HG3 -0.09 0.23 0.16 -0.04 2.56 2.82 2kneA9 MET 71 HE3 -0.29 0.02 0.06 -0.04 2.10 1.86 2kneA9 MET 72 H -0.12 0.42 -0.01 -0.55 8.47 8.21 2kneA9 MET 72 HA -0.01 0.06 0.44 -0.75 4.52 4.25 2kneA9 MET 72 HB2 0.21 -0.00 0.08 -0.04 2.15 2.41 2kneA9 MET 72 HB3 0.35 -0.01 0.02 -0.04 2.03 2.34 2kneA9 MET 72 HG2 -0.44 0.26 0.03 -0.04 2.63 2.44 2kneA9 MET 72 HG3 0.27 -0.06 -0.05 -0.04 2.56 2.68 2kneA9 MET 72 HE3 0.16 -0.00 -0.02 -0.04 2.10 2.19 2kneA9 ALA 73 H 0.03 0.62 -0.14 -0.55 8.40 8.37 2kneA9 ALA 73 HA 0.07 0.02 0.37 -0.75 4.34 4.04 2kneA9 ALA 73 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2kneA9 ARG 74 H 0.01 0.33 -0.31 -0.55 8.46 7.93 2kneA9 ARG 74 HA 0.01 0.10 0.68 -0.75 4.34 4.37 2kneA9 ARG 74 HB2 -0.01 0.12 0.12 -0.04 1.90 2.08 2kneA9 ARG 74 HB3 -0.00 -0.09 0.10 -0.04 1.80 1.77 2kneA9 ARG 74 HG2 0.00 -0.03 -0.00 -0.04 1.67 1.60 2kneA9 ARG 74 HG3 0.00 0.05 -0.02 -0.04 1.67 1.66 2kneA9 ARG 74 HD2 -0.00 0.04 0.00 -0.04 3.22 3.22 2kneA9 ARG 74 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 2kneA9 LYS 75 H 0.00 0.30 -0.33 -0.55 8.42 7.83 2kneA9 LYS 75 HA -0.01 -0.02 0.63 -0.75 4.32 4.17 2kneA9 LYS 75 HB2 -0.02 0.13 0.24 -0.04 1.87 2.17 2kneA9 LYS 75 HB3 -0.01 -0.06 0.21 -0.04 1.79 1.88 2kneA9 LYS 75 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.40 2kneA9 LYS 75 HG3 -0.06 -0.06 -0.03 -0.04 1.46 1.26 2kneA9 LYS 75 HD2 -0.01 -0.07 0.02 -0.04 1.69 1.59 2kneA9 LYS 75 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2kneA9 LYS 75 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2kneA9 LYS 75 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 2kneA9 MET 76 H 0.01 0.55 -0.05 -0.55 8.47 8.43 2kneA9 MET 76 HA 0.02 0.21 0.73 -0.75 4.52 4.73 2kneA9 MET 76 HB2 0.02 0.04 0.01 -0.04 2.15 2.17 2kneA9 MET 76 HB3 0.02 -0.08 0.12 -0.04 2.03 2.06 2kneA9 MET 76 HG2 0.03 -0.02 -0.03 -0.04 2.63 2.57 2kneA9 MET 76 HG3 0.03 -0.05 -0.03 -0.04 2.56 2.48 2kneA9 MET 76 HE3 0.08 -0.04 -0.04 -0.04 2.10 2.06 2kneA9 LYS 77 H 0.00 0.05 -0.29 -0.55 8.42 7.63 2kneA9 LYS 77 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 2kneA9 LYS 77 HB2 -0.00 0.02 0.07 -0.04 1.87 1.91 2kneA9 LYS 77 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 2kneA9 LYS 77 HG2 0.00 -0.00 -0.39 -0.04 1.46 1.03 2kneA9 LYS 77 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 2kneA9 LYS 77 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2kneA9 LYS 77 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.55 2kneA9 LYS 77 HE2 0.00 -0.01 -0.11 -0.04 2.99 2.83 2kneA9 LYS 77 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2kneA9 ASP 78 H 0.01 0.09 0.17 -0.55 8.40 8.12 2kneA9 ASP 78 HA 0.01 0.15 0.69 -0.75 4.63 4.72 2kneA9 ASP 78 HB2 0.01 -0.04 -0.02 -0.04 2.71 2.62 2kneA9 ASP 78 HB3 0.01 0.10 0.09 -0.04 2.70 2.86 2kneA9 THR 79 H 0.01 0.31 0.10 -0.55 8.28 8.15 2kneA9 THR 79 HA 0.01 0.08 0.74 -0.75 4.39 4.47 2kneA9 THR 79 HB 0.01 -0.02 -0.13 -0.04 4.32 4.14 2kneA9 THR 79 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 2kneA9 ASP 80 H 0.01 0.22 0.13 -0.55 8.40 8.21 2kneA9 ASP 80 HA 0.01 0.11 0.44 -0.75 4.63 4.43 2kneA9 ASP 80 HB2 0.01 0.13 0.15 -0.04 2.71 2.95 2kneA9 ASP 80 HB3 0.01 -0.10 0.20 -0.04 2.70 2.77 2kneA9 SER 81 H 0.01 0.24 0.25 -0.55 8.46 8.42 2kneA9 SER 81 HA 0.01 0.11 0.31 -0.75 4.49 4.17 2kneA9 SER 81 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2kneA9 SER 81 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 2kneA9 GLU 82 H 0.01 -0.07 -1.12 -0.55 8.60 6.88 2kneA9 GLU 82 HA 0.02 0.08 0.47 -0.75 4.29 4.10 2kneA9 GLU 82 HB2 0.01 0.01 0.03 -0.04 2.09 2.11 2kneA9 GLU 82 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 2kneA9 GLU 82 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.20 2kneA9 GLU 82 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 2kneA9 GLU 83 H 0.02 0.79 0.06 -0.55 8.60 8.92 2kneA9 GLU 83 HA 0.03 0.01 0.36 -0.75 4.29 3.94 2kneA9 GLU 83 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 2kneA9 GLU 83 HB3 0.02 0.04 -0.05 -0.04 1.99 1.96 2kneA9 GLU 83 HG2 0.03 0.02 -0.18 -0.04 2.34 2.17 2kneA9 GLU 83 HG3 0.02 -0.02 0.06 -0.04 2.34 2.35 2kneA9 GLU 84 H 0.03 0.24 -0.50 -0.55 8.60 7.82 2kneA9 GLU 84 HA 0.06 0.10 0.57 -0.75 4.29 4.26 2kneA9 GLU 84 HB2 0.05 0.02 0.04 -0.04 2.09 2.17 2kneA9 GLU 84 HB3 0.04 -0.00 -0.02 -0.04 1.99 1.96 2kneA9 GLU 84 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.25 2kneA9 GLU 84 HG3 0.03 0.09 -0.12 -0.04 2.34 2.30 2kneA9 ILE 85 H 0.05 0.26 -0.33 -0.55 8.25 7.68 2kneA9 ILE 85 HA 0.10 0.10 0.42 -0.75 4.18 4.05 2kneA9 ILE 85 HB 0.06 0.09 0.29 -0.04 1.89 2.28 2kneA9 ILE 85 HG12 0.03 0.27 0.12 -0.04 1.49 1.87 2kneA9 ILE 85 HG13 0.02 -0.07 -0.01 -0.04 1.21 1.11 2kneA9 ILE 85 HG23 0.10 -0.02 -0.09 -0.04 0.93 0.88 2kneA9 ILE 85 HD13 0.00 0.00 -0.07 -0.04 0.88 0.77 2kneA9 ARG 86 H 0.08 0.28 0.06 -0.55 8.46 8.32 2kneA9 ARG 86 HA 0.13 0.06 0.39 -0.75 4.34 4.17 2kneA9 ARG 86 HB2 0.04 0.01 0.01 -0.04 1.90 1.92 2kneA9 ARG 86 HB3 0.04 0.00 0.10 -0.04 1.80 1.90 2kneA9 ARG 86 HG2 0.05 0.08 0.08 -0.04 1.67 1.85 2kneA9 ARG 86 HG3 0.05 0.06 -0.09 -0.04 1.67 1.65 2kneA9 ARG 86 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2kneA9 ARG 86 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 2kneA9 GLU 87 H 0.08 0.23 -0.32 -0.55 8.60 8.04 2kneA9 GLU 87 HA 0.08 0.04 0.43 -0.75 4.29 4.07 2kneA9 GLU 87 HB2 0.06 0.09 0.13 -0.04 2.09 2.33 2kneA9 GLU 87 HB3 0.06 -0.00 0.03 -0.04 1.99 2.03 2kneA9 GLU 87 HG2 0.04 -0.07 0.03 -0.04 2.34 2.30 2kneA9 GLU 87 HG3 0.05 0.05 0.13 -0.04 2.34 2.52 2kneA9 ALA 88 H 0.10 0.39 -0.39 -0.55 8.40 7.96 2kneA9 ALA 88 HA 0.14 0.02 0.37 -0.75 4.34 4.11 2kneA9 ALA 88 HB3 0.10 0.03 0.15 -0.04 1.41 1.65 2kneA9 PHE 89 H 0.15 0.26 -0.80 -0.55 8.34 7.40 2kneA9 PHE 89 HA -0.45 0.02 0.45 -0.75 4.62 3.89 2kneA9 PHE 89 HB2 -0.07 0.03 0.09 -0.04 3.15 3.16 2kneA9 PHE 89 HB3 -0.03 0.14 0.13 -0.04 3.06 3.25 2kneA9 PHE 89 HD2 -0.39 0.06 -0.12 -0.04 7.28 6.79 2kneA9 PHE 89 HE2 -0.09 -0.04 -0.13 -0.04 7.38 7.08 2kneA9 PHE 89 HZ -0.07 0.01 -0.28 -0.04 7.32 6.94 2kneA9 ARG 90 H 0.15 0.34 -0.02 -0.55 8.46 8.37 2kneA9 ARG 90 HA 0.01 0.01 0.37 -0.75 4.34 3.98 2kneA9 ARG 90 HB2 0.06 0.13 0.15 -0.04 1.90 2.20 2kneA9 ARG 90 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 2kneA9 ARG 90 HG2 0.09 -0.03 0.06 -0.04 1.67 1.75 2kneA9 ARG 90 HG3 0.13 0.04 0.11 -0.04 1.67 1.91 2kneA9 ARG 90 HD2 0.04 0.02 0.02 -0.04 3.22 3.25 2kneA9 ARG 90 HD3 0.05 -0.05 0.01 -0.04 3.22 3.18 2kneA9 VAL 91 H 0.07 0.29 -0.35 -0.55 8.24 7.70 2kneA9 VAL 91 HA 0.00 0.07 0.33 -0.75 4.13 3.78 2kneA9 VAL 91 HB 0.25 0.06 0.04 -0.04 2.12 2.42 2kneA9 VAL 91 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 2kneA9 VAL 91 HG23 0.07 0.04 -0.00 -0.04 0.95 1.02 2kneA9 PHE 92 H 0.25 0.32 -0.27 -0.55 8.34 8.09 2kneA9 PHE 92 HA -0.11 0.05 0.41 -0.75 4.62 4.22 2kneA9 PHE 92 HB2 -0.46 0.14 0.19 -0.04 3.15 2.98 2kneA9 PHE 92 HB3 -0.28 -0.16 -0.01 -0.04 3.06 2.57 2kneA9 PHE 92 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.24 2kneA9 PHE 92 HE2 0.10 -0.02 -0.00 -0.04 7.38 7.42 2kneA9 PHE 92 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.37 2kneA9 ASP 93 H -0.30 0.76 -0.18 -0.55 8.40 8.13 2kneA9 ASP 93 HA -0.16 0.00 0.75 -0.75 4.63 4.47 2kneA9 ASP 93 HB2 -0.85 0.02 -0.05 -0.04 2.71 1.80 2kneA9 ASP 93 HB3 -0.25 0.07 0.17 -0.04 2.70 2.65 2kneA9 LYS 94 H -0.08 0.30 0.07 -0.55 8.42 8.14 2kneA9 LYS 94 HA -0.06 0.26 0.42 -0.75 4.32 4.19 2kneA9 LYS 94 HB2 -0.06 -0.17 0.16 -0.04 1.87 1.76 2kneA9 LYS 94 HB3 -0.07 0.00 0.03 -0.04 1.79 1.71 2kneA9 LYS 94 HG2 -0.11 0.13 0.09 -0.04 1.46 1.53 2kneA9 LYS 94 HG3 -0.11 0.12 0.10 -0.04 1.46 1.53 2kneA9 LYS 94 HD2 -0.11 -0.13 0.06 -0.04 1.69 1.47 2kneA9 LYS 94 HD3 -0.14 -0.03 0.04 -0.04 1.68 1.52 2kneA9 LYS 94 HE2 -0.25 0.07 0.06 -0.04 2.99 2.82 2kneA9 LYS 94 HE3 -0.18 0.06 0.12 -0.04 2.99 2.95 2kneA9 ASP 95 H -0.03 0.02 -0.03 -0.55 8.40 7.81 2kneA9 ASP 95 HA -0.01 0.23 0.63 -0.75 4.63 4.72 2kneA9 ASP 95 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 2kneA9 ASP 95 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 2kneA9 GLY 96 H -0.02 0.22 -0.69 -0.55 8.43 7.39 2kneA9 GLY 96 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 2kneA9 GLY 96 HA3 0.03 0.13 0.33 -0.51 4.01 3.99 2kneA9 ASN 97 H 0.05 0.04 -0.16 -0.55 8.53 7.92 2kneA9 ASN 97 HA 0.08 0.26 0.62 -0.75 4.76 4.96 2kneA9 ASN 97 HB2 0.08 0.04 0.11 -0.04 2.88 3.08 2kneA9 ASN 97 HB3 0.05 0.04 -0.04 -0.04 2.79 2.80 2kneA9 ASN 97 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 2kneA9 ASN 97 HD22 0.09 -0.01 -0.10 -0.04 7.74 7.68 2kneA9 GLY 98 H 0.12 0.06 -0.37 -0.55 8.43 7.69 2kneA9 GLY 98 HA2 0.12 0.03 0.24 -0.51 4.01 3.89 2kneA9 GLY 98 HA3 0.10 0.16 0.51 -0.51 4.01 4.27 2kneA9 TYR 99 H 0.22 0.02 -0.38 -0.55 8.29 7.61 2kneA9 TYR 99 HA 0.16 0.15 0.75 -0.75 4.56 4.87 2kneA9 TYR 99 HB2 0.05 -0.02 -0.19 -0.04 3.06 2.85 2kneA9 TYR 99 HB3 0.06 0.02 -0.19 -0.04 2.98 2.83 2kneA9 TYR 99 HD2 0.07 0.08 -0.35 -0.04 7.15 6.91 2kneA9 TYR 99 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.80 2kneA9 ILE 100 H 0.18 0.59 0.18 -0.55 8.25 8.64 2kneA9 ILE 100 HA -0.02 0.12 0.77 -0.75 4.18 4.29 2kneA9 ILE 100 HB 0.11 0.03 0.19 -0.04 1.89 2.18 2kneA9 ILE 100 HG12 -0.33 0.05 -0.19 -0.04 1.49 0.98 2kneA9 ILE 100 HG13 -0.18 -0.10 -0.19 -0.04 1.21 0.70 2kneA9 ILE 100 HG23 0.15 0.03 -0.12 -0.04 0.93 0.95 2kneA9 ILE 100 HD13 -0.20 0.01 -0.08 -0.04 0.88 0.57 2kneA9 SER 101 H 0.02 0.19 0.20 -0.55 8.46 8.33 2kneA9 SER 101 HA 0.05 0.19 0.74 -0.75 4.49 4.71 2kneA9 SER 101 HB2 0.01 -0.07 0.13 -0.04 3.95 3.99 2kneA9 SER 101 HB3 0.03 0.10 0.06 -0.04 3.93 4.08 2kneA9 ALA 102 H 0.03 0.27 0.22 -0.55 8.40 8.37 2kneA9 ALA 102 HA 0.04 0.12 0.43 -0.75 4.34 4.17 2kneA9 ALA 102 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 2kneA9 ALA 103 H 0.01 0.11 -0.05 -0.55 8.40 7.92 2kneA9 ALA 103 HA 0.00 0.08 0.37 -0.75 4.34 4.04 2kneA9 ALA 103 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2kneA9 GLU 104 H -0.01 -0.00 -0.44 -0.55 8.60 7.60 2kneA9 GLU 104 HA -0.06 0.08 0.48 -0.75 4.29 4.03 2kneA9 GLU 104 HB2 -0.02 0.07 0.25 -0.04 2.09 2.34 2kneA9 GLU 104 HB3 -0.10 0.31 0.23 -0.04 1.99 2.39 2kneA9 GLU 104 HG2 -0.07 0.06 0.17 -0.04 2.34 2.46 2kneA9 GLU 104 HG3 -0.03 -0.14 0.11 -0.04 2.34 2.24 2kneA9 LEU 105 H -0.00 0.37 -0.07 -0.55 8.37 8.12 2kneA9 LEU 105 HA -0.08 0.06 0.44 -0.75 4.35 4.01 2kneA9 LEU 105 HB2 0.09 0.00 0.07 -0.04 1.64 1.76 2kneA9 LEU 105 HB3 0.04 0.07 0.19 -0.04 1.64 1.90 2kneA9 LEU 105 HG 0.04 -0.04 -0.24 -0.04 1.64 1.36 2kneA9 LEU 105 HD13 0.19 -0.00 0.01 -0.04 0.93 1.08 2kneA9 LEU 105 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.88 2kneA9 ARG 106 H 0.00 0.60 -0.05 -0.55 8.46 8.46 2kneA9 ARG 106 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 2kneA9 ARG 106 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 2kneA9 ARG 106 HB3 0.01 0.17 0.11 -0.04 1.80 2.05 2kneA9 ARG 106 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 2kneA9 ARG 106 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.62 2kneA9 ARG 106 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2kneA9 ARG 106 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 2kneA9 HIS 107 H 0.04 0.35 -0.37 -0.55 8.41 7.89 2kneA9 HIS 107 HA -0.06 -0.01 0.44 -0.75 4.63 4.25 2kneA9 HIS 107 HB2 -0.07 -0.02 0.13 -0.04 3.26 3.26 2kneA9 HIS 107 HB3 -0.13 0.19 0.09 -0.04 3.20 3.31 2kneA9 HIS 107 HD2 -0.04 -0.04 0.05 -0.04 6.97 6.88 2kneA9 HIS 107 HE1 -0.05 0.10 0.00 -0.04 7.75 7.76 2kneA9 VAL 108 H -0.09 0.46 -0.24 -0.55 8.24 7.82 2kneA9 VAL 108 HA -0.14 0.06 0.44 -0.75 4.13 3.74 2kneA9 VAL 108 HB -0.07 0.11 0.17 -0.04 2.12 2.29 2kneA9 VAL 108 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.93 2kneA9 VAL 108 HG23 -0.77 0.02 0.10 -0.04 0.95 0.26 2kneA9 MET 109 H -0.06 0.40 -0.17 -0.55 8.47 8.09 2kneA9 MET 109 HA -0.02 0.03 0.37 -0.75 4.52 4.15 2kneA9 MET 109 HB2 -0.05 0.30 0.17 -0.04 2.15 2.53 2kneA9 MET 109 HB3 -0.03 -0.23 0.00 -0.04 2.03 1.73 2kneA9 MET 109 HG2 -0.01 0.00 0.01 -0.04 2.63 2.60 2kneA9 MET 109 HG3 -0.00 -0.04 0.00 -0.04 2.56 2.48 2kneA9 MET 109 HE3 0.04 0.00 -0.08 -0.04 2.10 2.03 2kneA9 THR 110 H -0.16 0.31 -0.25 -0.55 8.28 7.64 2kneA9 THR 110 HA -0.10 -0.05 0.43 -0.75 4.39 3.92 2kneA9 THR 110 HB -0.46 0.20 0.14 -0.04 4.32 4.16 2kneA9 THR 110 HG23 -0.12 -0.01 0.01 -0.04 1.22 1.06 2kneA9 ASN 111 H -0.19 0.34 -0.20 -0.55 8.53 7.93 2kneA9 ASN 111 HA -0.06 0.07 0.48 -0.75 4.76 4.50 2kneA9 ASN 111 HB2 -0.04 0.09 0.20 -0.04 2.88 3.09 2kneA9 ASN 111 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 2kneA9 ASN 111 HD21 0.03 -0.07 0.01 -0.04 7.03 6.96 2kneA9 ASN 111 HD22 0.20 -0.02 -0.01 -0.04 7.74 7.87 2kneA9 LEU 112 H -0.03 0.37 -0.11 -0.55 8.37 8.05 2kneA9 LEU 112 HA 0.01 0.11 0.55 -0.75 4.35 4.26 2kneA9 LEU 112 HB2 0.00 -0.08 0.07 -0.04 1.64 1.59 2kneA9 LEU 112 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 2kneA9 LEU 112 HG 0.03 0.18 0.04 -0.04 1.64 1.84 2kneA9 LEU 112 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 2kneA9 LEU 112 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 2kneA9 GLY 113 H -0.04 0.29 -0.34 -0.55 8.43 7.79 2kneA9 GLY 113 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.77 2kneA9 GLY 113 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 2kneA9 GLU 114 H -0.02 0.37 -0.00 -0.55 8.60 8.40 2kneA9 GLU 114 HA -0.01 0.21 0.56 -0.75 4.29 4.30 2kneA9 GLU 114 HB2 -0.01 -0.11 0.03 -0.04 2.09 1.96 2kneA9 GLU 114 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 2kneA9 GLU 114 HG2 0.00 0.05 -0.21 -0.04 2.34 2.14 2kneA9 GLU 114 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.23 2kneA9 LYS 115 H -0.03 0.09 -0.21 -0.55 8.42 7.72 2kneA9 LYS 115 HA -0.02 0.00 0.24 -0.75 4.32 3.78 2kneA9 LYS 115 HB2 -0.01 0.16 -0.22 -0.04 1.87 1.76 2kneA9 LYS 115 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 2kneA9 LYS 115 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.34 2kneA9 LYS 115 HG3 -0.02 0.02 -0.27 -0.04 1.46 1.14 2kneA9 LYS 115 HD2 -0.01 0.05 -0.09 -0.04 1.69 1.60 2kneA9 LYS 115 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 2kneA9 LYS 115 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2kneA9 LYS 115 HE3 -0.02 0.07 -0.03 -0.04 2.99 2.97 2kneA9 LEU 116 H -0.02 -0.02 -0.19 -0.55 8.37 7.60 2kneA9 LEU 116 HA -0.00 0.14 0.52 -0.75 4.35 4.25 2kneA9 LEU 116 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.56 2kneA9 LEU 116 HB3 0.00 -0.08 -0.04 -0.04 1.64 1.48 2kneA9 LEU 116 HG -0.00 -0.08 -0.17 -0.04 1.64 1.34 2kneA9 LEU 116 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 2kneA9 LEU 116 HD23 0.00 0.05 -0.08 -0.04 0.89 0.82 2kneA9 THR 117 H -0.00 0.08 0.16 -0.55 8.28 7.97 2kneA9 THR 117 HA -0.00 0.24 0.58 -0.75 4.39 4.45 2kneA9 THR 117 HB -0.00 -0.07 0.19 -0.04 4.32 4.40 2kneA9 THR 117 HG23 -0.00 0.07 0.05 -0.04 1.22 1.30 2kneA9 ASP 118 H 0.00 0.21 0.17 -0.55 8.40 8.24 2kneA9 ASP 118 HA 0.00 0.14 0.41 -0.75 4.63 4.42 2kneA9 ASP 118 HB2 0.00 -0.03 0.17 -0.04 2.71 2.81 2kneA9 ASP 118 HB3 0.00 0.05 -0.01 -0.04 2.70 2.71 2kneA9 GLU 119 H 0.00 0.08 -0.11 -0.55 8.60 8.03 2kneA9 GLU 119 HA 0.01 0.12 0.38 -0.75 4.29 4.04 2kneA9 GLU 119 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 2kneA9 GLU 119 HB3 0.00 0.08 -0.02 -0.04 1.99 2.02 2kneA9 GLU 119 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 2kneA9 GLU 119 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 2kneA9 GLU 120 H 0.00 0.06 -0.23 -0.55 8.60 7.89 2kneA9 GLU 120 HA 0.01 0.10 0.42 -0.75 4.29 4.06 2kneA9 GLU 120 HB2 0.00 -0.06 0.10 -0.04 2.09 2.10 2kneA9 GLU 120 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 2kneA9 GLU 120 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2kneA9 GLU 120 HG3 0.00 -0.10 0.04 -0.04 2.34 2.24 2kneA9 VAL 121 H 0.01 0.41 -0.40 -0.55 8.24 7.71 2kneA9 VAL 121 HA 0.02 0.05 0.38 -0.75 4.13 3.82 2kneA9 VAL 121 HB 0.01 0.14 0.15 -0.04 2.12 2.37 2kneA9 VAL 121 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 2kneA9 VAL 121 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 2kneA9 ASP 122 H 0.01 0.42 -0.23 -0.55 8.40 8.05 2kneA9 ASP 122 HA 0.02 0.02 0.42 -0.75 4.63 4.33 2kneA9 ASP 122 HB2 0.01 0.15 0.17 -0.04 2.71 2.99 2kneA9 ASP 122 HB3 0.01 -0.03 -0.00 -0.04 2.70 2.64 2kneA9 GLU 123 H 0.01 0.39 -0.23 -0.55 8.60 8.23 2kneA9 GLU 123 HA 0.01 0.04 0.39 -0.75 4.29 3.98 2kneA9 GLU 123 HB2 0.01 0.08 0.19 -0.04 2.09 2.33 2kneA9 GLU 123 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 2kneA9 GLU 123 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 2kneA9 GLU 123 HG3 0.01 0.19 0.05 -0.04 2.34 2.55 2kneA9 MET 124 H 0.02 0.51 -0.12 -0.55 8.47 8.32 2kneA9 MET 124 HA 0.02 0.05 0.36 -0.75 4.52 4.19 2kneA9 MET 124 HB2 0.03 0.11 0.11 -0.04 2.15 2.37 2kneA9 MET 124 HB3 0.04 -0.01 -0.05 -0.04 2.03 1.96 2kneA9 MET 124 HG2 0.02 -0.04 0.04 -0.04 2.63 2.61 2kneA9 MET 124 HG3 0.02 -0.00 0.00 -0.04 2.56 2.54 2kneA9 MET 124 HE3 0.05 -0.00 -0.04 -0.04 2.10 2.06 2kneA9 ILE 125 H 0.03 0.36 -0.31 -0.55 8.25 7.78 2kneA9 ILE 125 HA 0.05 -0.01 0.36 -0.75 4.18 3.83 2kneA9 ILE 125 HB 0.03 0.15 0.13 -0.04 1.89 2.16 2kneA9 ILE 125 HG12 0.06 -0.08 -0.01 -0.04 1.49 1.42 2kneA9 ILE 125 HG13 0.04 0.14 0.08 -0.04 1.21 1.44 2kneA9 ILE 125 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.76 2kneA9 ILE 125 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 2kneA9 ARG 126 H 0.02 0.51 -0.18 -0.55 8.46 8.25 2kneA9 ARG 126 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 2kneA9 ARG 126 HB2 0.01 0.16 0.15 -0.04 1.90 2.19 2kneA9 ARG 126 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.74 2kneA9 ARG 126 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 2kneA9 ARG 126 HG3 0.02 0.18 0.09 -0.04 1.67 1.92 2kneA9 ARG 126 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.08 2kneA9 ARG 126 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2kneA9 GLU 127 H 0.02 0.40 -0.30 -0.55 8.60 8.17 2kneA9 GLU 127 HA 0.01 0.01 0.34 -0.75 4.29 3.90 2kneA9 GLU 127 HB2 0.01 0.18 0.13 -0.04 2.09 2.37 2kneA9 GLU 127 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 2kneA9 GLU 127 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 2kneA9 GLU 127 HG3 0.01 0.21 0.03 -0.04 2.34 2.55 2kneA9 ALA 128 H 0.02 0.33 -0.26 -0.55 8.40 7.95 2kneA9 ALA 128 HA 0.01 0.12 0.61 -0.75 4.34 4.33 2kneA9 ALA 128 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 2kneA9 ASP 129 H 0.03 0.47 -0.15 -0.55 8.40 8.21 2kneA9 ASP 129 HA 0.05 -0.09 0.54 -0.75 4.63 4.38 2kneA9 ASP 129 HB2 0.04 0.14 0.07 -0.04 2.71 2.92 2kneA9 ASP 129 HB3 0.03 0.04 0.17 -0.04 2.70 2.89 2kneA9 ILE 130 H 0.04 0.29 0.40 -0.55 8.25 8.43 2kneA9 ILE 130 HA 0.02 0.17 0.41 -0.75 4.18 4.02 2kneA9 ILE 130 HB 0.03 -0.10 0.10 -0.04 1.89 1.87 2kneA9 ILE 130 HG12 0.02 0.19 0.19 -0.04 1.49 1.86 2kneA9 ILE 130 HG13 0.01 -0.08 0.06 -0.04 1.21 1.17 2kneA9 ILE 130 HG23 0.02 -0.01 0.07 -0.04 0.93 0.96 2kneA9 ILE 130 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 2kneA9 ASP 131 H 0.03 0.08 -0.26 -0.55 8.40 7.71 2kneA9 ASP 131 HA 0.02 0.18 0.68 -0.75 4.63 4.76 2kneA9 ASP 131 HB2 0.03 0.02 -0.00 -0.04 2.71 2.71 2kneA9 ASP 131 HB3 0.03 0.10 -0.10 -0.04 2.70 2.69 2kneA9 GLY 132 H 0.02 0.21 0.06 -0.55 8.43 8.17 2kneA9 GLY 132 HA2 0.02 0.10 0.41 -0.51 4.01 4.02 2kneA9 GLY 132 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 2kneA9 ASP 133 H 0.03 0.73 -0.17 -0.55 8.40 8.43 2kneA9 ASP 133 HA 0.01 0.18 0.63 -0.75 4.63 4.69 2kneA9 ASP 133 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 2kneA9 ASP 133 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.66 2kneA9 GLY 134 H 0.03 0.13 -0.03 -0.55 8.43 8.02 2kneA9 GLY 134 HA2 0.02 0.02 0.28 -0.51 4.01 3.83 2kneA9 GLY 134 HA3 0.01 0.13 0.44 -0.51 4.01 4.08 2kneA9 GLN 135 H 0.05 0.06 -0.42 -0.55 8.47 7.62 2kneA9 GLN 135 HA 0.07 0.15 0.84 -0.75 4.36 4.67 2kneA9 GLN 135 HB2 0.03 -0.01 -0.12 -0.04 2.15 2.01 2kneA9 GLN 135 HB3 0.14 0.01 -0.11 -0.04 2.02 2.02 2kneA9 GLN 135 HG2 0.03 -0.06 -0.02 -0.04 2.40 2.30 2kneA9 GLN 135 HG3 -0.00 0.06 -0.48 -0.04 2.39 1.93 2kneA9 GLN 135 HE21 0.00 -0.08 -0.11 -0.04 6.97 6.74 2kneA9 GLN 135 HE22 -0.10 0.03 -0.09 -0.04 7.69 7.48 2kneA9 VAL 136 H 0.14 0.49 0.20 -0.55 8.24 8.52 2kneA9 VAL 136 HA 0.13 0.10 0.85 -0.75 4.13 4.46 2kneA9 VAL 136 HB 0.15 0.05 0.17 -0.04 2.12 2.45 2kneA9 VAL 136 HG13 0.18 0.00 -0.14 -0.04 0.97 0.97 2kneA9 VAL 136 HG23 0.10 0.01 -0.12 -0.04 0.95 0.89 2kneA9 ASN 137 H 0.15 0.15 0.18 -0.55 8.53 8.47 2kneA9 ASN 137 HA 0.02 0.22 0.64 -0.75 4.76 4.88 2kneA9 ASN 137 HB2 0.22 0.13 0.11 -0.04 2.88 3.29 2kneA9 ASN 137 HB3 0.10 -0.11 0.13 -0.04 2.79 2.87 2kneA9 ASN 137 HD21 0.07 0.04 0.08 -0.04 7.03 7.17 2kneA9 ASN 137 HD22 0.01 0.11 0.09 -0.04 7.74 7.91 2kneA9 TYR 138 H 0.02 0.27 0.21 -0.55 8.29 8.23 2kneA9 TYR 138 HA 0.10 0.13 0.41 -0.75 4.56 4.44 2kneA9 TYR 138 HB2 -0.36 0.10 0.13 -0.04 3.06 2.89 2kneA9 TYR 138 HB3 -0.18 -0.02 0.14 -0.04 2.98 2.88 2kneA9 TYR 138 HD2 -0.77 0.00 -0.10 -0.04 7.15 6.24 2kneA9 TYR 138 HE2 -0.23 0.03 -0.05 -0.04 6.85 6.56 2kneA9 GLU 139 H 0.09 0.08 -0.09 -0.55 8.60 8.13 2kneA9 GLU 139 HA -0.04 0.12 0.41 -0.75 4.29 4.02 2kneA9 GLU 139 HB2 0.05 -0.06 0.09 -0.04 2.09 2.12 2kneA9 GLU 139 HB3 0.02 0.09 0.00 -0.04 1.99 2.07 2kneA9 GLU 139 HG2 0.08 0.06 0.04 -0.04 2.34 2.47 2kneA9 GLU 139 HG3 0.11 -0.08 0.07 -0.04 2.34 2.40 2kneA9 GLU 140 H 0.05 -0.00 -0.27 -0.55 8.60 7.83 2kneA9 GLU 140 HA -0.00 0.13 0.44 -0.75 4.29 4.11 2kneA9 GLU 140 HB2 0.09 -0.06 0.13 -0.04 2.09 2.21 2kneA9 GLU 140 HB3 0.05 0.11 0.02 -0.04 1.99 2.13 2kneA9 GLU 140 HG2 0.03 0.15 0.15 -0.04 2.34 2.64 2kneA9 GLU 140 HG3 0.05 -0.14 0.10 -0.04 2.34 2.32 2kneA9 PHE 141 H 0.12 0.41 -0.27 -0.55 8.34 8.05 2kneA9 PHE 141 HA -0.07 0.05 0.35 -0.75 4.62 4.20 2kneA9 PHE 141 HB2 0.03 0.02 0.02 -0.04 3.15 3.18 2kneA9 PHE 141 HB3 -0.17 0.09 0.13 -0.04 3.06 3.07 2kneA9 PHE 141 HD2 -0.17 -0.01 -0.11 -0.04 7.28 6.95 2kneA9 PHE 141 HE2 -0.42 0.04 -0.07 -0.04 7.38 6.90 2kneA9 PHE 141 HZ -0.41 0.05 -0.09 -0.04 7.32 6.83 2kneA9 VAL 142 H -0.18 0.49 -0.19 -0.55 8.24 7.81 2kneA9 VAL 142 HA -0.28 -0.00 0.42 -0.75 4.13 3.51 2kneA9 VAL 142 HB -0.21 0.10 0.14 -0.04 2.12 2.11 2kneA9 VAL 142 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.71 2kneA9 VAL 142 HG23 -0.62 0.02 0.02 -0.04 0.95 0.33 2kneA9 GLN 143 H -0.12 0.44 -0.18 -0.55 8.47 8.05 2kneA9 GLN 143 HA -0.08 0.01 0.26 -0.75 4.36 3.79 2kneA9 GLN 143 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.17 2kneA9 GLN 143 HB3 -0.06 0.13 0.10 -0.04 2.02 2.15 2kneA9 GLN 143 HG2 -0.05 0.04 -0.16 -0.04 2.40 2.18 2kneA9 GLN 143 HG3 -0.04 -0.05 0.03 -0.04 2.39 2.29 2kneA9 GLN 143 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 2kneA9 GLN 143 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 2kneA9 MET 144 H -0.18 0.29 -0.49 -0.55 8.47 7.55 2kneA9 MET 144 HA -0.11 0.08 0.50 -0.75 4.52 4.24 2kneA9 MET 144 HB2 -0.27 0.08 0.13 -0.04 2.15 2.04 2kneA9 MET 144 HB3 -0.15 -0.04 -0.02 -0.04 2.03 1.78 2kneA9 MET 144 HG2 -0.06 0.00 -0.05 -0.04 2.63 2.48 2kneA9 MET 144 HG3 -0.08 0.15 0.02 -0.04 2.56 2.61 2kneA9 MET 144 HE3 -0.00 0.02 -0.14 -0.04 2.10 1.94 2kneA9 MET 145 H -0.43 0.47 0.04 -0.55 8.47 8.00 2kneA9 MET 145 HA -0.23 0.08 0.51 -0.75 4.52 4.11 2kneA9 MET 145 HB2 -0.50 -0.02 0.14 -0.04 2.15 1.73 2kneA9 MET 145 HB3 -0.26 -0.04 -0.01 -0.04 2.03 1.68 2kneA9 MET 145 HG2 -0.61 -0.03 -0.01 -0.04 2.63 1.94 2kneA9 MET 145 HG3 -1.99 0.05 0.02 -0.04 2.56 0.59 2kneA9 MET 145 HE3 -0.20 -0.00 -0.03 -0.04 2.10 1.83 2kneA9 THR 146 H -0.20 0.59 0.02 -0.55 8.28 8.14 2kneA9 THR 146 HA -0.08 0.09 0.55 -0.75 4.39 4.20 2kneA9 THR 146 HB -0.08 0.05 0.06 -0.04 4.32 4.30 2kneA9 THR 146 HG23 -0.04 -0.04 0.06 -0.04 1.22 1.16 2kneA9 ALA 147 H -0.10 0.30 -1.07 -0.55 8.40 6.99 2kneA9 ALA 147 HA -0.05 0.03 0.52 -0.75 4.34 4.08 2kneA9 ALA 147 HB3 -0.06 0.03 0.15 -0.04 1.41 1.49 2kneA9 LYS 148 H -0.04 0.33 0.09 -0.55 8.42 8.25 2kneA9 LYS 148 HA -0.02 0.14 0.39 -0.75 4.32 4.07 2kneA9 LYS 148 HB2 -0.03 0.13 -0.34 -0.04 1.87 1.59 2kneA9 LYS 148 HB3 -0.03 -0.01 -0.11 -0.04 1.79 1.60 2kneA9 LYS 148 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2kneA9 LYS 148 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 2kneA9 LYS 148 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 2kneA9 LYS 148 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 2kneA9 LYS 148 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2kneA9 LYS 148 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92