============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 5 1.000 17.790 5.180 -8.700 -99.200 -91.000 PHE 8 1.000 17.299 12.895 -3.392 -99.200 -91.000 TYR 10 0.840 27.067 12.319 2.355 -99.200 -91.000 PHE 11 1.000 17.686 13.580 1.539 -99.200 -91.000 TYR 12 0.840 17.500 9.705 6.386 -99.200 -91.000 PHE 33 1.000 16.647 2.974 21.641 -99.200 -91.000 PHE 37 1.000 22.016 -3.471 16.103 -99.200 -91.000 TYR 48 0.840 30.285 8.202 0.463 -99.200 -91.000 PHE 53 1.000 38.762 7.291 8.919 -99.200 -91.000 TYR 73 0.840 28.481 8.764 17.001 -99.200 -91.000 TYR 81 0.840 16.921 13.746 8.196 -99.200 -91.000 TYR 95 0.840 16.028 19.353 -14.723 -99.200 -91.000 TYR 108 0.840 13.744 3.790 -10.440 -99.200 -91.000 TYR 118 0.840 21.854 5.082 -23.416 -99.200 -91.000 TYR 122 0.840 28.281 11.857 -18.518 -99.200 -91.000 PHE 150 1.000 20.377 -4.056 -17.007 -99.200 -91.000 PHE 210 1.000 7.954 -19.079 -15.113 -99.200 -91.000 TYR 224 0.840 13.121 -7.885 -11.176 -99.200 -91.000 TYR 233 0.840 12.056 -4.481 -15.689 -99.200 -91.000 TYR 264 0.840 2.981 0.593 26.477 -99.200 -91.000 PHE 266 1.000 -7.040 1.518 23.400 -99.200 -91.000 TYR 273 0.840 -8.651 7.016 12.098 -99.200 -91.000 TYR 274 0.840 -1.612 14.430 13.145 -99.200 -91.000 HIS 285 0.900 -3.979 -6.400 7.989 -99.200 -91.000 PHE 302 1.000 -14.011 -3.627 10.025 -99.200 -91.000 HIS 304 0.900 -17.958 -0.492 7.884 -99.200 -91.000 TYR 312 0.840 -8.990 4.446 20.437 -99.200 -91.000 PHE 337 1.000 -5.845 2.348 11.253 -99.200 -91.000 PHE 340 1.000 -4.923 4.313 2.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khhA1 GLY 1 HA2 -0.00 -0.13 0.23 -0.51 4.01 3.60 3khhA1 GLY 1 HA3 0.01 0.01 0.15 -0.51 4.01 3.68 3khhA1 ILE 2 H 0.03 0.04 0.14 -0.55 8.25 7.90 3khhA1 ILE 2 HA 0.10 0.30 0.97 -0.75 4.18 4.80 3khhA1 ILE 2 HB 0.02 -0.09 -0.16 -0.04 1.89 1.61 3khhA1 ILE 2 HG12 -0.24 0.02 -0.22 -0.04 1.49 1.01 3khhA1 ILE 2 HG13 -0.10 0.04 -0.69 -0.04 1.21 0.42 3khhA1 ILE 2 HG23 0.16 -0.01 -0.22 -0.04 0.93 0.82 3khhA1 ILE 2 HD13 -0.20 -0.00 -0.31 -0.04 0.88 0.33 3khhA1 VAL 3 H 0.17 0.80 0.33 -0.55 8.24 8.99 3khhA1 VAL 3 HA 0.13 0.32 1.12 -0.75 4.13 4.94 3khhA1 VAL 3 HB 0.18 -0.05 -0.20 -0.04 2.12 2.01 3khhA1 VAL 3 HG13 0.26 -0.01 -0.25 -0.04 0.97 0.94 3khhA1 VAL 3 HG23 0.11 -0.02 -0.38 -0.04 0.95 0.62 3khhA1 LEU 4 H 0.14 0.71 0.36 -0.55 8.37 9.03 3khhA1 LEU 4 HA 0.12 0.27 1.06 -0.75 4.35 5.04 3khhA1 LEU 4 HB2 0.06 -0.06 -0.08 -0.04 1.64 1.52 3khhA1 LEU 4 HB3 0.05 -0.01 0.09 -0.04 1.64 1.73 3khhA1 LEU 4 HG 0.01 0.03 -0.08 -0.04 1.64 1.56 3khhA1 LEU 4 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3khhA1 LEU 4 HD23 -0.05 0.01 -0.32 -0.04 0.89 0.48 3khhA1 PHE 5 H 0.17 0.89 0.39 -0.55 8.34 9.24 3khhA1 PHE 5 HA -0.15 0.26 1.08 -0.75 4.62 5.06 3khhA1 PHE 5 HB2 -0.04 -0.09 -0.12 -0.04 3.15 2.86 3khhA1 PHE 5 HB3 -0.04 0.06 0.00 -0.04 3.06 3.03 3khhA1 PHE 5 HD2 -0.83 -0.04 -0.19 -0.04 7.28 6.18 3khhA1 PHE 5 HE2 -0.40 -0.04 -0.15 -0.04 7.38 6.75 3khhA1 PHE 5 HZ -0.20 -0.05 -0.09 -0.04 7.32 6.94 3khhA1 VAL 6 H -0.52 0.72 0.38 -0.55 8.24 8.27 3khhA1 VAL 6 HA -0.29 0.30 1.07 -0.75 4.13 4.46 3khhA1 VAL 6 HB -0.18 -0.06 0.05 -0.04 2.12 1.89 3khhA1 VAL 6 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 3khhA1 VAL 6 HG23 -0.10 0.02 -0.16 -0.04 0.95 0.66 3khhA1 ASP 7 H -0.25 0.56 0.28 -0.55 8.40 8.45 3khhA1 ASP 7 HA -0.56 0.34 1.01 -0.75 4.63 4.66 3khhA1 ASP 7 HB2 -0.38 -0.01 -0.16 -0.04 2.71 2.12 3khhA1 ASP 7 HB3 -0.10 -0.03 0.09 -0.04 2.70 2.62 3khhA1 PHE 8 H -0.59 0.56 0.26 -0.55 8.34 8.02 3khhA1 PHE 8 HA -0.16 0.06 0.55 -0.75 4.62 4.31 3khhA1 PHE 8 HB2 -0.35 -0.14 0.09 -0.04 3.15 2.71 3khhA1 PHE 8 HB3 -0.15 0.10 0.00 -0.04 3.06 2.97 3khhA1 PHE 8 HD2 -1.22 -0.08 -0.14 -0.04 7.28 5.79 3khhA1 PHE 8 HE2 -0.38 0.05 -0.07 -0.04 7.38 6.94 3khhA1 PHE 8 HZ -0.21 0.02 -0.16 -0.04 7.32 6.94 3khhA1 ASP 9 H 0.02 0.46 0.40 -0.55 8.40 8.72 3khhA1 ASP 9 HA 0.11 0.00 0.48 -0.75 4.63 4.47 3khhA1 ASP 9 HB2 -0.11 0.13 0.14 -0.04 2.71 2.84 3khhA1 ASP 9 HB3 0.21 -0.03 0.06 -0.04 2.70 2.90 3khhA1 TYR 10 H 0.27 0.16 0.21 -0.55 8.29 8.37 3khhA1 TYR 10 HA 0.02 -0.01 0.38 -0.75 4.56 4.19 3khhA1 TYR 10 HB2 0.03 -0.01 0.07 -0.04 3.06 3.10 3khhA1 TYR 10 HB3 0.13 0.09 0.16 -0.04 2.98 3.32 3khhA1 TYR 10 HD2 0.19 -0.10 -0.06 -0.04 7.15 7.14 3khhA1 TYR 10 HE2 0.02 0.07 -0.05 -0.04 6.85 6.86 3khhA1 PHE 11 H 0.07 0.16 -0.12 -0.55 8.34 7.90 3khhA1 PHE 11 HA -0.12 0.23 -0.08 -0.75 4.62 3.89 3khhA1 PHE 11 HB2 0.00 0.13 -0.02 -0.04 3.15 3.21 3khhA1 PHE 11 HB3 -0.25 -0.10 0.05 -0.04 3.06 2.72 3khhA1 PHE 11 HD2 0.09 -0.03 -0.10 -0.04 7.28 7.20 3khhA1 PHE 11 HE2 0.13 0.11 -0.05 -0.04 7.38 7.52 3khhA1 PHE 11 HZ 0.16 -0.03 -0.04 -0.04 7.32 7.37 3khhA1 TYR 12 H -0.37 0.07 -0.05 -0.55 8.29 7.38 3khhA1 TYR 12 HA -1.14 0.08 0.31 -0.75 4.56 3.06 3khhA1 TYR 12 HB2 -0.26 -0.04 -0.02 -0.04 3.06 2.71 3khhA1 TYR 12 HB3 -0.82 0.03 -0.03 -0.04 2.98 2.11 3khhA1 TYR 12 HD2 -0.41 0.01 -0.10 -0.04 7.15 6.61 3khhA1 TYR 12 HE2 0.18 0.05 -0.06 -0.04 6.85 6.97 3khhA1 ALA 13 H 0.04 0.08 -0.22 -0.55 8.40 7.75 3khhA1 ALA 13 HA 0.05 0.08 0.41 -0.75 4.34 4.12 3khhA1 ALA 13 HB3 0.23 0.02 -0.11 -0.04 1.41 1.51 3khhA1 GLN 14 H -0.05 0.69 -0.07 -0.55 8.47 8.50 3khhA1 GLN 14 HA 0.02 -0.02 0.39 -0.75 4.36 4.00 3khhA1 GLN 14 HB2 -0.40 0.15 0.01 -0.04 2.15 1.86 3khhA1 GLN 14 HB3 -0.17 0.03 -0.04 -0.04 2.02 1.79 3khhA1 GLN 14 HG2 -0.24 -0.03 0.10 -0.04 2.40 2.20 3khhA1 GLN 14 HG3 -1.87 -0.06 0.03 -0.04 2.39 0.44 3khhA1 GLN 14 HE21 -0.16 0.15 0.21 -0.04 6.97 7.13 3khhA1 GLN 14 HE22 -0.36 0.46 0.12 -0.04 7.69 7.87 3khhA1 VAL 15 H -0.25 0.55 -0.15 -0.55 8.24 7.84 3khhA1 VAL 15 HA -0.07 0.10 0.39 -0.75 4.13 3.80 3khhA1 VAL 15 HB -0.21 0.01 0.13 -0.04 2.12 2.01 3khhA1 VAL 15 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.86 3khhA1 VAL 15 HG23 -0.64 0.07 0.01 -0.04 0.95 0.35 3khhA1 GLU 16 H -0.02 0.49 -0.08 -0.55 8.60 8.44 3khhA1 GLU 16 HA 0.06 -0.02 0.40 -0.75 4.29 3.97 3khhA1 GLU 16 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 3khhA1 GLU 16 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.97 3khhA1 GLU 16 HG2 0.12 0.13 0.11 -0.04 2.34 2.66 3khhA1 GLU 16 HG3 0.10 -0.09 -0.05 -0.04 2.34 2.25 3khhA1 GLU 17 H 0.04 0.48 -0.33 -0.55 8.60 8.23 3khhA1 GLU 17 HA 0.04 0.07 0.37 -0.75 4.29 4.01 3khhA1 GLU 17 HB2 0.07 0.14 0.18 -0.04 2.09 2.44 3khhA1 GLU 17 HB3 0.06 -0.02 -0.08 -0.04 1.99 1.91 3khhA1 GLU 17 HG2 0.07 -0.03 -0.19 -0.04 2.34 2.15 3khhA1 GLU 17 HG3 0.09 -0.01 -0.10 -0.04 2.34 2.29 3khhA1 VAL 18 H 0.01 0.54 -0.01 -0.55 8.24 8.23 3khhA1 VAL 18 HA 0.01 0.02 0.52 -0.75 4.13 3.92 3khhA1 VAL 18 HB -0.00 0.04 0.25 -0.04 2.12 2.36 3khhA1 VAL 18 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3khhA1 VAL 18 HG23 -0.01 0.04 0.10 -0.04 0.95 1.04 3khhA1 LEU 19 H 0.02 0.67 -0.01 -0.55 8.37 8.50 3khhA1 LEU 19 HA 0.01 0.01 0.35 -0.75 4.35 3.96 3khhA1 LEU 19 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 3khhA1 LEU 19 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 3khhA1 LEU 19 HG 0.01 0.00 0.07 -0.04 1.64 1.68 3khhA1 LEU 19 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 3khhA1 LEU 19 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 3khhA1 ASN 20 H 0.02 0.26 -1.36 -0.55 8.53 6.90 3khhA1 ASN 20 HA 0.01 0.01 0.60 -0.75 4.76 4.63 3khhA1 ASN 20 HB2 0.02 0.08 -0.21 -0.04 2.88 2.73 3khhA1 ASN 20 HB3 0.02 0.19 0.05 -0.04 2.79 3.01 3khhA1 ASN 20 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.97 3khhA1 ASN 20 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 3khhA1 PRO 21 HA 0.02 0.14 0.52 -0.51 4.44 4.60 3khhA1 PRO 21 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 3khhA1 PRO 21 HB3 0.01 -0.02 0.15 -0.04 2.02 2.13 3khhA1 PRO 21 HG2 0.01 -0.03 0.11 -0.04 2.03 2.09 3khhA1 PRO 21 HG3 0.01 0.11 0.18 -0.04 2.03 2.30 3khhA1 PRO 21 HD2 0.01 -0.01 0.17 -0.04 3.68 3.82 3khhA1 PRO 21 HD3 0.01 0.43 0.09 -0.04 3.65 4.15 3khhA1 SER 22 H 0.01 0.10 -0.36 -0.55 8.46 7.66 3khhA1 SER 22 HA 0.01 0.07 0.45 -0.75 4.49 4.26 3khhA1 SER 22 HB2 0.01 0.00 0.07 -0.04 3.95 4.00 3khhA1 SER 22 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 3khhA1 LEU 23 H 0.02 0.44 -0.24 -0.55 8.37 8.04 3khhA1 LEU 23 HA 0.01 0.04 0.37 -0.75 4.35 4.02 3khhA1 LEU 23 HB2 0.03 0.33 0.10 -0.04 1.64 2.05 3khhA1 LEU 23 HB3 0.02 -0.12 -0.06 -0.04 1.64 1.45 3khhA1 LEU 23 HG 0.01 -0.08 -0.05 -0.04 1.64 1.48 3khhA1 LEU 23 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3khhA1 LEU 23 HD23 0.03 0.02 -0.10 -0.04 0.89 0.79 3khhA1 LYS 24 H 0.02 0.52 -0.36 -0.55 8.42 8.05 3khhA1 LYS 24 HA 0.04 -0.09 0.41 -0.75 4.32 3.92 3khhA1 LYS 24 HB2 0.03 0.05 0.17 -0.04 1.87 2.08 3khhA1 LYS 24 HB3 0.02 0.07 0.12 -0.04 1.79 1.96 3khhA1 LYS 24 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 3khhA1 LYS 24 HG3 0.03 -0.03 -0.05 -0.04 1.46 1.37 3khhA1 LYS 24 HD2 0.07 -0.09 0.05 -0.04 1.69 1.67 3khhA1 LYS 24 HD3 0.07 -0.01 0.05 -0.04 1.68 1.75 3khhA1 LYS 24 HE2 0.06 0.00 0.01 -0.04 2.99 3.02 3khhA1 LYS 24 HE3 0.04 0.07 0.01 -0.04 2.99 3.07 3khhA1 GLY 25 H 0.03 0.04 0.19 -0.55 8.43 8.14 3khhA1 GLY 25 HA2 0.02 -0.09 0.36 -0.51 4.01 3.80 3khhA1 GLY 25 HA3 0.02 0.14 0.58 -0.51 4.01 4.23 3khhA1 LYS 26 H 0.02 0.47 -0.46 -0.55 8.42 7.89 3khhA1 LYS 26 HA 0.01 0.15 0.75 -0.75 4.32 4.48 3khhA1 LYS 26 HB2 0.01 0.21 0.02 -0.04 1.87 2.07 3khhA1 LYS 26 HB3 -0.01 -0.03 -0.12 -0.04 1.79 1.60 3khhA1 LYS 26 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 3khhA1 LYS 26 HG3 0.01 0.00 -0.09 -0.04 1.46 1.34 3khhA1 LYS 26 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.55 3khhA1 LYS 26 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 3khhA1 LYS 26 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.85 3khhA1 LYS 26 HE3 0.01 0.27 -0.00 -0.04 2.99 3.22 3khhA1 PRO 27 HA -0.02 -0.11 0.45 -0.51 4.44 4.25 3khhA1 PRO 27 HB2 -0.07 -0.04 0.00 -0.04 2.28 2.13 3khhA1 PRO 27 HB3 0.02 0.06 -0.10 -0.04 2.02 1.96 3khhA1 PRO 27 HG2 -0.04 0.01 0.00 -0.04 2.03 1.96 3khhA1 PRO 27 HG3 0.03 0.15 0.01 -0.04 2.03 2.18 3khhA1 PRO 27 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 3khhA1 PRO 27 HD3 0.01 0.20 0.19 -0.04 3.65 4.00 3khhA1 VAL 28 H -0.06 0.02 0.21 -0.55 8.24 7.86 3khhA1 VAL 28 HA -0.11 0.29 1.02 -0.75 4.13 4.57 3khhA1 VAL 28 HB 0.00 -0.15 0.11 -0.04 2.12 2.04 3khhA1 VAL 28 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.74 3khhA1 VAL 28 HG23 -0.00 0.07 -0.17 -0.04 0.95 0.80 3khhA1 VAL 29 H -0.21 0.97 0.33 -0.55 8.24 8.77 3khhA1 VAL 29 HA -0.06 0.13 1.06 -0.75 4.13 4.50 3khhA1 VAL 29 HB -0.57 0.08 0.03 -0.04 2.12 1.62 3khhA1 VAL 29 HG13 0.10 -0.02 -0.24 -0.04 0.97 0.77 3khhA1 VAL 29 HG23 -0.23 -0.00 -0.25 -0.04 0.95 0.42 3khhA1 VAL 30 H 0.05 0.63 0.32 -0.55 8.24 8.69 3khhA1 VAL 30 HA 0.09 0.27 0.88 -0.75 4.13 4.62 3khhA1 VAL 30 HB 0.13 -0.20 0.16 -0.04 2.12 2.17 3khhA1 VAL 30 HG13 0.13 0.02 -0.20 -0.04 0.97 0.88 3khhA1 VAL 30 HG23 0.06 0.00 -0.28 -0.04 0.95 0.69 3khhA1 CYS 31 H 0.12 0.86 0.34 -0.55 8.50 9.28 3khhA1 CYS 31 HA 0.14 0.17 0.80 -0.75 4.58 4.93 3khhA1 CYS 31 HB2 0.13 -0.03 -0.01 -0.04 2.97 3.02 3khhA1 CYS 31 HB3 0.15 0.04 0.00 -0.04 2.97 3.12 3khhA1 VAL 32 H 0.14 0.62 0.40 -0.55 8.24 8.84 3khhA1 VAL 32 HA 0.14 0.19 0.84 -0.75 4.13 4.54 3khhA1 VAL 32 HB 0.13 0.00 -0.09 -0.04 2.12 2.12 3khhA1 VAL 32 HG13 0.12 0.01 0.00 -0.04 0.97 1.06 3khhA1 VAL 32 HG23 0.13 -0.03 -0.07 -0.04 0.95 0.94 3khhA1 PHE 33 H 0.25 0.20 0.07 -0.55 8.34 8.30 3khhA1 PHE 33 HA 0.07 0.12 0.85 -0.75 4.62 4.90 3khhA1 PHE 33 HB2 0.04 -0.01 0.09 -0.04 3.15 3.24 3khhA1 PHE 33 HB3 0.04 0.00 0.21 -0.04 3.06 3.28 3khhA1 PHE 33 HD2 0.04 -0.04 -0.04 -0.04 7.28 7.20 3khhA1 PHE 33 HE2 0.03 0.01 -0.24 -0.04 7.38 7.13 3khhA1 PHE 33 HZ 0.02 0.25 -0.14 -0.04 7.32 7.41 3khhA1 SER 34 H 0.06 0.22 -0.20 -0.55 8.46 7.99 3khhA1 SER 34 HA 0.01 0.14 0.14 -0.75 4.49 4.02 3khhA1 SER 34 HB2 0.06 0.00 0.04 -0.04 3.95 4.01 3khhA1 SER 34 HB3 0.11 -0.00 -0.05 -0.04 3.93 3.94 3khhA1 GLY 35 H -0.06 0.09 0.06 -0.55 8.43 7.97 3khhA1 GLY 35 HA2 -0.12 0.11 0.12 -0.51 4.01 3.60 3khhA1 GLY 35 HA3 -0.14 0.02 0.31 -0.51 4.01 3.68 3khhA1 ARG 36 H -0.47 0.06 0.03 -0.55 8.46 7.53 3khhA1 ARG 36 HA -0.35 0.12 0.37 -0.75 4.34 3.73 3khhA1 ARG 36 HB2 -0.90 -0.05 0.13 -0.04 1.90 1.03 3khhA1 ARG 36 HB3 -2.19 0.01 -0.03 -0.04 1.80 -0.45 3khhA1 ARG 36 HG2 -0.29 0.02 0.04 -0.04 1.67 1.40 3khhA1 ARG 36 HG3 -0.36 0.01 0.02 -0.04 1.67 1.31 3khhA1 ARG 36 HD2 -0.24 -0.03 -0.05 -0.04 3.22 2.85 3khhA1 ARG 36 HD3 -0.21 0.03 0.07 -0.04 3.22 3.08 3khhA1 PHE 37 H -0.46 0.08 -0.45 -0.55 8.34 6.96 3khhA1 PHE 37 HA -0.09 0.14 0.43 -0.75 4.62 4.35 3khhA1 PHE 37 HB2 -0.08 -0.05 0.01 -0.04 3.15 2.98 3khhA1 PHE 37 HB3 -0.05 -0.05 0.08 -0.04 3.06 2.99 3khhA1 PHE 37 HD2 -0.03 -0.01 -0.15 -0.04 7.28 7.05 3khhA1 PHE 37 HE2 -0.02 0.09 -0.02 -0.04 7.38 7.40 3khhA1 PHE 37 HZ -0.01 0.08 0.02 -0.04 7.32 7.36 3khhA1 GLU 38 H -0.13 0.44 0.10 -0.55 8.60 8.46 3khhA1 GLU 38 HA -1.03 0.13 0.58 -0.75 4.29 3.22 3khhA1 GLU 38 HB2 -0.07 0.00 0.19 -0.04 2.09 2.17 3khhA1 GLU 38 HB3 -0.34 0.08 -0.01 -0.04 1.99 1.68 3khhA1 GLU 38 HG2 -0.14 0.11 0.04 -0.04 2.34 2.31 3khhA1 GLU 38 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.22 3khhA1 ASP 39 H 0.03 -0.12 -0.54 -0.55 8.40 7.22 3khhA1 ASP 39 HA 0.15 0.28 0.92 -0.75 4.63 5.23 3khhA1 ASP 39 HB2 0.07 0.06 0.03 -0.04 2.71 2.82 3khhA1 ASP 39 HB3 0.06 0.05 -0.01 -0.04 2.70 2.76 3khhA1 SER 40 H 0.11 -0.04 0.10 -0.55 8.46 8.09 3khhA1 SER 40 HA 0.15 0.29 0.86 -0.75 4.49 5.03 3khhA1 SER 40 HB2 0.02 -0.14 0.03 -0.04 3.95 3.81 3khhA1 SER 40 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95 3khhA1 GLY 41 H 0.11 0.14 0.11 -0.55 8.43 8.24 3khhA1 GLY 41 HA2 0.07 0.13 0.56 -0.51 4.01 4.25 3khhA1 GLY 41 HA3 0.22 0.15 0.60 -0.51 4.01 4.48 3khhA1 ALA 42 H 0.13 0.60 0.46 -0.55 8.40 9.05 3khhA1 ALA 42 HA -0.05 0.08 0.93 -0.75 4.34 4.53 3khhA1 ALA 42 HB3 0.21 -0.00 -0.11 -0.04 1.41 1.47 3khhA1 VAL 43 H 0.00 0.66 0.09 -0.55 8.24 8.44 3khhA1 VAL 43 HA 0.09 0.15 0.58 -0.75 4.13 4.20 3khhA1 VAL 43 HB 0.02 -0.05 -0.04 -0.04 2.12 2.00 3khhA1 VAL 43 HG13 0.03 -0.01 -0.52 -0.04 0.97 0.42 3khhA1 VAL 43 HG23 0.04 0.07 -0.17 -0.04 0.95 0.85 3khhA1 ALA 44 H 0.12 0.82 0.45 -0.55 8.40 9.24 3khhA1 ALA 44 HA 0.12 0.06 0.75 -0.75 4.34 4.52 3khhA1 ALA 44 HB3 0.23 -0.02 -0.01 -0.04 1.41 1.57 3khhA1 THR 45 H 0.10 0.39 0.26 -0.55 8.28 8.48 3khhA1 THR 45 HA 0.01 0.14 0.55 -0.75 4.39 4.34 3khhA1 THR 45 HB 0.06 -0.10 -0.05 -0.04 4.32 4.19 3khhA1 THR 45 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 3khhA1 ALA 46 H -0.03 0.25 0.19 -0.55 8.40 8.27 3khhA1 ALA 46 HA -0.03 0.27 0.89 -0.75 4.34 4.71 3khhA1 ALA 46 HB3 -0.08 0.03 0.02 -0.04 1.41 1.33 3khhA1 ASN 47 H -0.09 0.52 0.30 -0.55 8.53 8.71 3khhA1 ASN 47 HA -0.80 0.13 0.79 -0.75 4.76 4.13 3khhA1 ASN 47 HB2 -0.50 -0.03 0.20 -0.04 2.88 2.51 3khhA1 ASN 47 HB3 -0.06 0.07 0.12 -0.04 2.79 2.88 3khhA1 ASN 47 HD21 -0.02 0.72 0.22 -0.04 7.03 7.91 3khhA1 ASN 47 HD22 0.02 0.02 0.05 -0.04 7.74 7.79 3khhA1 TYR 48 H -0.42 0.22 0.18 -0.55 8.29 7.72 3khhA1 TYR 48 HA -0.19 0.07 0.47 -0.75 4.56 4.16 3khhA1 TYR 48 HB2 -0.22 0.02 0.14 -0.04 3.06 2.97 3khhA1 TYR 48 HB3 -0.13 0.09 0.05 -0.04 2.98 2.95 3khhA1 TYR 48 HD2 -0.35 -0.02 0.06 -0.04 7.15 6.79 3khhA1 TYR 48 HE2 0.11 0.01 -0.01 -0.04 6.85 6.92 3khhA1 GLU 49 H -0.08 0.09 -0.22 -0.55 8.60 7.84 3khhA1 GLU 49 HA -0.00 0.14 0.37 -0.75 4.29 4.04 3khhA1 GLU 49 HB2 -0.01 0.04 -0.24 -0.04 2.09 1.84 3khhA1 GLU 49 HB3 0.05 0.14 -0.20 -0.04 1.99 1.94 3khhA1 GLU 49 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 3khhA1 GLU 49 HG3 0.02 0.06 -0.03 -0.04 2.34 2.34 3khhA1 ALA 50 H -0.08 0.23 -0.51 -0.55 8.40 7.49 3khhA1 ALA 50 HA 0.13 0.21 0.79 -0.75 4.34 4.72 3khhA1 ALA 50 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.32 3khhA1 ARG 51 H -0.18 0.30 0.10 -0.55 8.46 8.12 3khhA1 ARG 51 HA -0.12 0.13 0.39 -0.75 4.34 3.98 3khhA1 ARG 51 HB2 -0.50 -0.09 0.10 -0.04 1.90 1.37 3khhA1 ARG 51 HB3 -0.33 0.03 -0.09 -0.04 1.80 1.37 3khhA1 ARG 51 HG2 -0.21 0.04 -0.04 -0.04 1.67 1.41 3khhA1 ARG 51 HG3 -0.31 0.05 -0.06 -0.04 1.67 1.31 3khhA1 ARG 51 HD2 -1.01 0.00 -0.04 -0.04 3.22 2.12 3khhA1 ARG 51 HD3 -0.33 -0.00 -0.02 -0.04 3.22 2.83 3khhA1 LYS 52 H -0.17 0.61 -0.10 -0.55 8.42 8.21 3khhA1 LYS 52 HA -0.20 0.02 0.38 -0.75 4.32 3.76 3khhA1 LYS 52 HB2 -0.43 0.06 -0.02 -0.04 1.87 1.45 3khhA1 LYS 52 HB3 -0.81 0.01 -0.09 -0.04 1.79 0.86 3khhA1 LYS 52 HG2 -0.19 -0.02 0.03 -0.04 1.46 1.24 3khhA1 LYS 52 HG3 -0.10 -0.04 0.04 -0.04 1.46 1.33 3khhA1 LYS 52 HD2 -0.12 0.00 -0.06 -0.04 1.69 1.47 3khhA1 LYS 52 HD3 -0.19 0.01 -0.02 -0.04 1.68 1.44 3khhA1 LYS 52 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 3khhA1 LYS 52 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 3khhA1 PHE 53 H -0.05 0.19 -0.68 -0.55 8.34 7.25 3khhA1 PHE 53 HA -0.02 0.17 0.72 -0.75 4.62 4.74 3khhA1 PHE 53 HB2 -0.03 0.04 -0.00 -0.04 3.15 3.12 3khhA1 PHE 53 HB3 -0.02 0.01 0.10 -0.04 3.06 3.12 3khhA1 PHE 53 HD2 -0.02 0.05 0.01 -0.04 7.28 7.27 3khhA1 PHE 53 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 3khhA1 PHE 53 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.23 3khhA1 GLY 54 H -0.02 0.46 -0.29 -0.55 8.43 8.03 3khhA1 GLY 54 HA2 -0.02 0.02 0.21 -0.51 4.01 3.71 3khhA1 GLY 54 HA3 0.02 0.12 0.50 -0.51 4.01 4.15 3khhA1 VAL 55 H 0.02 0.40 -0.07 -0.55 8.24 8.04 3khhA1 VAL 55 HA -0.00 0.09 0.59 -0.75 4.13 4.06 3khhA1 VAL 55 HB -0.00 0.01 -0.05 -0.04 2.12 2.04 3khhA1 VAL 55 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 3khhA1 VAL 55 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 3khhA1 LYS 56 H -0.02 0.30 0.13 -0.55 8.42 8.27 3khhA1 LYS 56 HA -0.07 0.11 0.87 -0.75 4.32 4.48 3khhA1 LYS 56 HB2 -0.05 -0.04 0.03 -0.04 1.87 1.77 3khhA1 LYS 56 HB3 -0.07 0.03 -0.19 -0.04 1.79 1.53 3khhA1 LYS 56 HG2 -0.03 0.19 -0.02 -0.04 1.46 1.57 3khhA1 LYS 56 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.32 3khhA1 LYS 56 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.54 3khhA1 LYS 56 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.59 3khhA1 LYS 56 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 3khhA1 LYS 56 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3khhA1 ALA 57 H -0.03 0.08 0.08 -0.55 8.40 7.98 3khhA1 ALA 57 HA 0.02 0.02 0.08 -0.75 4.34 3.70 3khhA1 ALA 57 HB3 0.01 0.00 0.11 -0.04 1.41 1.48 3khhA1 GLY 58 H 0.05 0.81 0.30 -0.55 8.43 9.04 3khhA1 GLY 58 HA2 0.10 -0.08 0.37 -0.51 4.01 3.89 3khhA1 GLY 58 HA3 0.06 0.08 0.39 -0.51 4.01 4.03 3khhA1 ILE 59 H -0.01 0.49 -0.28 -0.55 8.25 7.89 3khhA1 ILE 59 HA -0.11 0.13 0.69 -0.75 4.18 4.13 3khhA1 ILE 59 HB -0.08 0.01 0.11 -0.04 1.89 1.89 3khhA1 ILE 59 HG12 -0.02 0.18 0.07 -0.04 1.49 1.68 3khhA1 ILE 59 HG13 -0.06 -0.10 -0.24 -0.04 1.21 0.77 3khhA1 ILE 59 HG23 -0.02 0.07 0.02 -0.04 0.93 0.95 3khhA1 ILE 59 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 3khhA1 PRO 60 HA -0.64 0.12 0.62 -0.51 4.44 4.04 3khhA1 PRO 60 HB2 -0.37 -0.12 0.03 -0.04 2.28 1.78 3khhA1 PRO 60 HB3 -1.44 0.05 0.12 -0.04 2.02 0.71 3khhA1 PRO 60 HG2 -0.25 -0.04 0.09 -0.04 2.03 1.79 3khhA1 PRO 60 HG3 -0.37 0.10 0.08 -0.04 2.03 1.80 3khhA1 PRO 60 HD2 -0.22 0.12 0.24 -0.04 3.68 3.78 3khhA1 PRO 60 HD3 -0.52 0.20 0.22 -0.04 3.65 3.50 3khhA1 ILE 61 H -0.13 0.81 0.28 -0.55 8.25 8.67 3khhA1 ILE 61 HA -0.01 0.04 0.35 -0.75 4.18 3.80 3khhA1 ILE 61 HB -0.02 0.15 -0.15 -0.04 1.89 1.84 3khhA1 ILE 61 HG12 0.04 -0.15 -0.63 -0.04 1.49 0.71 3khhA1 ILE 61 HG13 0.08 0.11 -0.17 -0.04 1.21 1.18 3khhA1 ILE 61 HG23 -0.18 0.01 -0.18 -0.04 0.93 0.54 3khhA1 ILE 61 HD13 0.17 0.00 -0.30 -0.04 0.88 0.71 3khhA1 VAL 62 H -0.09 0.10 -0.12 -0.55 8.24 7.58 3khhA1 VAL 62 HA -0.07 0.13 0.42 -0.75 4.13 3.85 3khhA1 VAL 62 HB -0.03 -0.01 0.05 -0.04 2.12 2.08 3khhA1 VAL 62 HG13 -0.07 -0.00 -0.09 -0.04 0.97 0.77 3khhA1 VAL 62 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 3khhA1 GLU 63 H -0.11 0.13 -0.55 -0.55 8.60 7.53 3khhA1 GLU 63 HA -0.04 0.13 0.65 -0.75 4.29 4.27 3khhA1 GLU 63 HB2 -0.12 0.09 0.08 -0.04 2.09 2.10 3khhA1 GLU 63 HB3 -0.05 0.04 -0.06 -0.04 1.99 1.88 3khhA1 GLU 63 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.30 3khhA1 GLU 63 HG3 -0.07 -0.08 -0.07 -0.04 2.34 2.08 3khhA1 ALA 64 H -0.04 0.34 -0.07 -0.55 8.40 8.09 3khhA1 ALA 64 HA 0.04 0.05 0.41 -0.75 4.34 4.08 3khhA1 ALA 64 HB3 0.13 0.02 0.00 -0.04 1.41 1.53 3khhA1 LYS 65 H -0.03 0.51 -0.29 -0.55 8.42 8.05 3khhA1 LYS 65 HA 0.05 0.10 -0.01 -0.75 4.32 3.71 3khhA1 LYS 65 HB2 -0.12 0.09 0.03 -0.04 1.87 1.83 3khhA1 LYS 65 HB3 -0.06 0.03 -0.14 -0.04 1.79 1.57 3khhA1 LYS 65 HG2 -0.13 -0.03 -0.04 -0.04 1.46 1.22 3khhA1 LYS 65 HG3 -0.08 0.04 0.01 -0.04 1.46 1.39 3khhA1 LYS 65 HD2 -0.80 0.06 -0.09 -0.04 1.69 0.82 3khhA1 LYS 65 HD3 -0.52 -0.00 -0.09 -0.04 1.68 1.02 3khhA1 LYS 65 HE2 -0.25 -0.04 -0.06 -0.04 2.99 2.59 3khhA1 LYS 65 HE3 -0.28 0.05 -0.03 -0.04 2.99 2.69 3khhA1 LYS 66 H -0.02 0.18 -0.49 -0.55 8.42 7.53 3khhA1 LYS 66 HA -0.01 0.04 0.48 -0.75 4.32 4.07 3khhA1 LYS 66 HB2 -0.02 0.15 0.09 -0.04 1.87 2.05 3khhA1 LYS 66 HB3 -0.01 -0.04 0.00 -0.04 1.79 1.70 3khhA1 LYS 66 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 3khhA1 LYS 66 HG3 -0.02 0.18 0.08 -0.04 1.46 1.66 3khhA1 LYS 66 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 3khhA1 LYS 66 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 3khhA1 LYS 66 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3khhA1 LYS 66 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 3khhA1 ILE 67 H 0.01 0.26 -0.45 -0.55 8.25 7.52 3khhA1 ILE 67 HA -0.01 0.10 0.78 -0.75 4.18 4.30 3khhA1 ILE 67 HB 0.03 0.00 0.13 -0.04 1.89 2.00 3khhA1 ILE 67 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 3khhA1 ILE 67 HG13 0.00 -0.00 -0.08 -0.04 1.21 1.09 3khhA1 ILE 67 HG23 0.04 0.01 -0.12 -0.04 0.93 0.81 3khhA1 ILE 67 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.69 3khhA1 LEU 68 H 0.05 0.79 0.10 -0.55 8.37 8.76 3khhA1 LEU 68 HA -0.06 0.23 0.97 -0.75 4.35 4.74 3khhA1 LEU 68 HB2 0.04 -0.03 0.11 -0.04 1.64 1.72 3khhA1 LEU 68 HB3 -0.03 -0.10 0.08 -0.04 1.64 1.55 3khhA1 LEU 68 HG -0.01 -0.01 -0.30 -0.04 1.64 1.28 3khhA1 LEU 68 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 3khhA1 LEU 68 HD23 -0.32 0.06 -0.01 -0.04 0.89 0.58 3khhA1 PRO 69 HA 0.06 0.04 0.41 -0.51 4.44 4.44 3khhA1 PRO 69 HB2 0.00 -0.05 0.01 -0.04 2.28 2.20 3khhA1 PRO 69 HB3 -0.00 0.15 0.10 -0.04 2.02 2.23 3khhA1 PRO 69 HG2 -0.02 -0.05 0.01 -0.04 2.03 1.93 3khhA1 PRO 69 HG3 -0.02 0.03 0.01 -0.04 2.03 2.01 3khhA1 PRO 69 HD2 -0.05 0.08 0.10 -0.04 3.68 3.78 3khhA1 PRO 69 HD3 -0.02 0.27 -0.39 -0.04 3.65 3.47 3khhA1 ASN 70 H 0.01 0.07 -0.31 -0.55 8.53 7.75 3khhA1 ASN 70 HA 0.05 0.22 0.83 -0.75 4.76 5.10 3khhA1 ASN 70 HB2 -0.02 -0.01 0.01 -0.04 2.88 2.82 3khhA1 ASN 70 HB3 0.00 -0.00 0.13 -0.04 2.79 2.87 3khhA1 ASN 70 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.93 3khhA1 ASN 70 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.67 3khhA1 ALA 71 H 0.08 0.27 -0.35 -0.55 8.40 7.85 3khhA1 ALA 71 HA -0.06 0.08 0.43 -0.75 4.34 4.04 3khhA1 ALA 71 HB3 -0.22 -0.01 -0.05 -0.04 1.41 1.09 3khhA1 VAL 72 H -0.15 0.62 0.28 -0.55 8.24 8.45 3khhA1 VAL 72 HA 0.01 0.15 0.79 -0.75 4.13 4.33 3khhA1 VAL 72 HB -0.06 -0.07 0.17 -0.04 2.12 2.13 3khhA1 VAL 72 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 3khhA1 VAL 72 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.91 3khhA1 TYR 73 H 0.18 0.25 0.13 -0.55 8.29 8.29 3khhA1 TYR 73 HA 0.03 0.22 0.96 -0.75 4.56 5.02 3khhA1 TYR 73 HB2 0.02 0.02 0.11 -0.04 3.06 3.17 3khhA1 TYR 73 HB3 0.03 -0.04 -0.04 -0.04 2.98 2.88 3khhA1 TYR 73 HD2 0.01 0.05 -0.14 -0.04 7.15 7.03 3khhA1 TYR 73 HE2 -0.00 0.03 -0.17 -0.04 6.85 6.67 3khhA1 LEU 74 H 0.08 0.72 0.40 -0.55 8.37 9.03 3khhA1 LEU 74 HA 0.07 0.25 0.98 -0.75 4.35 4.90 3khhA1 LEU 74 HB2 0.07 -0.11 0.03 -0.04 1.64 1.59 3khhA1 LEU 74 HB3 0.07 0.10 0.02 -0.04 1.64 1.79 3khhA1 LEU 74 HG 0.03 -0.06 -0.42 -0.04 1.64 1.15 3khhA1 LEU 74 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 3khhA1 LEU 74 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 3khhA1 PRO 75 HA 0.07 0.06 0.65 -0.51 4.44 4.72 3khhA1 PRO 75 HB2 0.02 0.05 -0.02 -0.04 2.28 2.30 3khhA1 PRO 75 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3khhA1 PRO 75 HG2 0.02 -0.00 0.05 -0.04 2.03 2.06 3khhA1 PRO 75 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 3khhA1 PRO 75 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 3khhA1 PRO 75 HD3 0.05 0.22 0.22 -0.04 3.65 4.10 3khhA1 MET 76 H 0.07 0.23 0.27 -0.55 8.47 8.49 3khhA1 MET 76 HA 0.17 0.10 0.66 -0.75 4.52 4.69 3khhA1 MET 76 HB2 0.11 -0.08 0.02 -0.04 2.15 2.16 3khhA1 MET 76 HB3 0.11 0.33 0.12 -0.04 2.03 2.55 3khhA1 MET 76 HG2 0.06 0.03 0.13 -0.04 2.63 2.80 3khhA1 MET 76 HG3 0.00 -0.14 -0.22 -0.04 2.56 2.17 3khhA1 MET 76 HE3 -0.40 -0.03 -0.09 -0.04 2.10 1.55 3khhA1 ARG 77 H -0.13 0.19 0.06 -0.55 8.46 8.03 3khhA1 ARG 77 HA -0.20 0.21 0.93 -0.75 4.34 4.53 3khhA1 ARG 77 HB2 -0.48 0.00 0.21 -0.04 1.90 1.59 3khhA1 ARG 77 HB3 -0.26 -0.05 0.13 -0.04 1.80 1.57 3khhA1 ARG 77 HG2 -0.08 0.06 -0.19 -0.04 1.67 1.41 3khhA1 ARG 77 HG3 -0.05 0.17 -0.26 -0.04 1.67 1.49 3khhA1 ARG 77 HD2 -0.09 -0.04 0.01 -0.04 3.22 3.06 3khhA1 ARG 77 HD3 -0.04 0.06 -0.03 -0.04 3.22 3.17 3khhA1 LYS 78 H -0.18 0.30 -0.06 -0.55 8.42 7.93 3khhA1 LYS 78 HA -0.21 0.03 0.23 -0.75 4.32 3.62 3khhA1 LYS 78 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 3khhA1 LYS 78 HB3 -0.04 0.06 0.07 -0.04 1.79 1.84 3khhA1 LYS 78 HG2 0.05 0.04 -0.10 -0.04 1.46 1.42 3khhA1 LYS 78 HG3 0.08 -0.05 0.04 -0.04 1.46 1.50 3khhA1 LYS 78 HD2 0.08 -0.02 0.00 -0.04 1.69 1.71 3khhA1 LYS 78 HD3 0.07 0.06 -0.00 -0.04 1.68 1.76 3khhA1 LYS 78 HE2 0.11 0.05 -0.01 -0.04 2.99 3.11 3khhA1 LYS 78 HE3 0.19 -0.05 -0.01 -0.04 2.99 3.08 3khhA1 GLU 79 H -0.15 0.12 -0.18 -0.55 8.60 7.84 3khhA1 GLU 79 HA -0.03 0.09 0.39 -0.75 4.29 3.99 3khhA1 GLU 79 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 3khhA1 GLU 79 HB3 -0.04 0.02 0.09 -0.04 1.99 2.02 3khhA1 GLU 79 HG2 -0.08 0.06 -0.13 -0.04 2.34 2.14 3khhA1 GLU 79 HG3 -0.05 0.08 -0.01 -0.04 2.34 2.32 3khhA1 VAL 80 H -0.30 0.20 -0.20 -0.55 8.24 7.39 3khhA1 VAL 80 HA -0.08 0.09 0.55 -0.75 4.13 3.95 3khhA1 VAL 80 HB -0.53 0.12 0.16 -0.04 2.12 1.83 3khhA1 VAL 80 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 3khhA1 VAL 80 HG23 -0.15 -0.01 0.05 -0.04 0.95 0.81 3khhA1 TYR 81 H -0.55 0.32 -0.08 -0.55 8.29 7.42 3khhA1 TYR 81 HA -0.05 0.06 0.31 -0.75 4.56 4.14 3khhA1 TYR 81 HB2 0.04 0.06 0.03 -0.04 3.06 3.15 3khhA1 TYR 81 HB3 0.04 -0.04 0.03 -0.04 2.98 2.97 3khhA1 TYR 81 HD2 -0.51 0.01 -0.09 -0.04 7.15 6.52 3khhA1 TYR 81 HE2 -0.30 0.02 -0.06 -0.04 6.85 6.47 3khhA1 GLN 82 H 0.08 0.37 -0.37 -0.55 8.47 8.00 3khhA1 GLN 82 HA 0.23 0.03 0.47 -0.75 4.36 4.34 3khhA1 GLN 82 HB2 0.10 -0.00 0.07 -0.04 2.15 2.28 3khhA1 GLN 82 HB3 0.06 0.13 0.13 -0.04 2.02 2.29 3khhA1 GLN 82 HG2 0.07 -0.00 -0.01 -0.04 2.40 2.42 3khhA1 GLN 82 HG3 0.08 0.03 -0.12 -0.04 2.39 2.33 3khhA1 GLN 82 HE21 0.10 0.00 0.03 -0.04 6.97 7.07 3khhA1 GLN 82 HE22 0.10 -0.01 0.08 -0.04 7.69 7.82 3khhA1 GLN 83 H 0.07 0.37 -0.10 -0.55 8.47 8.26 3khhA1 GLN 83 HA 0.07 0.03 0.44 -0.75 4.36 4.15 3khhA1 GLN 83 HB2 0.03 0.12 0.26 -0.04 2.15 2.52 3khhA1 GLN 83 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 3khhA1 GLN 83 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 3khhA1 GLN 83 HG3 0.04 -0.02 0.04 -0.04 2.39 2.40 3khhA1 GLN 83 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 3khhA1 GLN 83 HE22 0.04 -0.03 0.01 -0.04 7.69 7.67 3khhA1 VAL 84 H 0.13 0.46 -0.03 -0.55 8.24 8.25 3khhA1 VAL 84 HA 0.10 0.05 0.32 -0.75 4.13 3.85 3khhA1 VAL 84 HB 0.31 0.01 0.10 -0.04 2.12 2.49 3khhA1 VAL 84 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 3khhA1 VAL 84 HG23 0.07 0.06 0.06 -0.04 0.95 1.10 3khhA1 SER 85 H 0.40 0.49 -0.23 -0.55 8.46 8.57 3khhA1 SER 85 HA 0.20 -0.03 0.40 -0.75 4.49 4.30 3khhA1 SER 85 HB2 0.37 0.01 0.22 -0.04 3.95 4.50 3khhA1 SER 85 HB3 0.26 0.07 0.25 -0.04 3.93 4.47 3khhA1 SER 86 H 0.13 0.60 -0.11 -0.55 8.46 8.54 3khhA1 SER 86 HA 0.07 -0.06 0.38 -0.75 4.49 4.14 3khhA1 SER 86 HB2 0.07 0.14 0.20 -0.04 3.95 4.32 3khhA1 SER 86 HB3 0.05 -0.06 0.06 -0.04 3.93 3.94 3khhA1 ARG 87 H 0.07 0.55 -0.17 -0.55 8.46 8.36 3khhA1 ARG 87 HA 0.03 0.00 0.57 -0.75 4.34 4.18 3khhA1 ARG 87 HB2 0.03 0.16 0.13 -0.04 1.90 2.19 3khhA1 ARG 87 HB3 0.02 -0.03 0.04 -0.04 1.80 1.78 3khhA1 ARG 87 HG2 0.03 -0.06 0.01 -0.04 1.67 1.60 3khhA1 ARG 87 HG3 0.04 0.15 -0.03 -0.04 1.67 1.79 3khhA1 ARG 87 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 3khhA1 ARG 87 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.13 3khhA1 ILE 88 H 0.02 0.53 -0.10 -0.55 8.25 8.15 3khhA1 ILE 88 HA -0.05 0.04 0.52 -0.75 4.18 3.94 3khhA1 ILE 88 HB -0.13 0.14 0.15 -0.04 1.89 2.01 3khhA1 ILE 88 HG12 -0.22 -0.04 -0.04 -0.04 1.49 1.16 3khhA1 ILE 88 HG13 -0.10 0.15 -0.01 -0.04 1.21 1.20 3khhA1 ILE 88 HG23 -0.37 -0.04 -0.16 -0.04 0.93 0.32 3khhA1 ILE 88 HD13 -0.61 -0.02 -0.11 -0.04 0.88 0.09 3khhA1 MET 89 H 0.07 0.63 -0.01 -0.55 8.47 8.61 3khhA1 MET 89 HA 0.07 -0.02 0.38 -0.75 4.52 4.21 3khhA1 MET 89 HB2 0.06 0.13 0.12 -0.04 2.15 2.41 3khhA1 MET 89 HB3 0.05 -0.05 0.01 -0.04 2.03 2.00 3khhA1 MET 89 HG2 0.10 0.24 -0.07 -0.04 2.63 2.86 3khhA1 MET 89 HG3 0.06 -0.04 -0.04 -0.04 2.56 2.49 3khhA1 MET 89 HE3 -0.07 -0.00 -0.18 -0.04 2.10 1.81 3khhA1 ASN 90 H 0.04 0.52 -0.24 -0.55 8.53 8.29 3khhA1 ASN 90 HA 0.02 0.00 0.44 -0.75 4.76 4.47 3khhA1 ASN 90 HB2 0.02 0.21 0.16 -0.04 2.88 3.23 3khhA1 ASN 90 HB3 0.01 -0.05 -0.00 -0.04 2.79 2.71 3khhA1 ASN 90 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 3khhA1 ASN 90 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 3khhA1 LEU 91 H 0.03 0.38 -0.31 -0.55 8.37 7.92 3khhA1 LEU 91 HA 0.01 0.02 0.42 -0.75 4.35 4.04 3khhA1 LEU 91 HB2 0.03 0.19 0.12 -0.04 1.64 1.93 3khhA1 LEU 91 HB3 0.10 -0.07 -0.03 -0.04 1.64 1.59 3khhA1 LEU 91 HG 0.00 0.26 0.07 -0.04 1.64 1.93 3khhA1 LEU 91 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 3khhA1 LEU 91 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 3khhA1 LEU 92 H 0.07 0.39 -0.33 -0.55 8.37 7.96 3khhA1 LEU 92 HA 0.25 0.01 0.44 -0.75 4.35 4.29 3khhA1 LEU 92 HB2 0.07 0.16 0.12 -0.04 1.64 1.95 3khhA1 LEU 92 HB3 0.08 -0.07 -0.05 -0.04 1.64 1.56 3khhA1 LEU 92 HG 0.06 0.22 -0.08 -0.04 1.64 1.80 3khhA1 LEU 92 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.77 3khhA1 LEU 92 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 3khhA1 ARG 93 H 0.06 0.50 -0.14 -0.55 8.46 8.32 3khhA1 ARG 93 HA 0.05 0.25 0.45 -0.75 4.34 4.34 3khhA1 ARG 93 HB2 0.02 0.12 0.20 -0.04 1.90 2.20 3khhA1 ARG 93 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 3khhA1 ARG 93 HG2 0.03 0.04 0.11 -0.04 1.67 1.82 3khhA1 ARG 93 HG3 0.04 -0.01 0.02 -0.04 1.67 1.68 3khhA1 ARG 93 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 3khhA1 ARG 93 HD3 0.02 -0.03 0.03 -0.04 3.22 3.21 3khhA1 GLU 94 H -0.02 0.33 -0.43 -0.55 8.60 7.93 3khhA1 GLU 94 HA -0.08 0.03 0.35 -0.75 4.29 3.83 3khhA1 GLU 94 HB2 -0.16 -0.07 0.09 -0.04 2.09 1.91 3khhA1 GLU 94 HB3 -0.10 0.03 0.06 -0.04 1.99 1.94 3khhA1 GLU 94 HG2 -0.30 0.49 0.03 -0.04 2.34 2.53 3khhA1 GLU 94 HG3 -0.66 -0.07 -0.19 -0.04 2.34 1.38 3khhA1 TYR 95 H 0.09 0.38 -0.67 -0.55 8.29 7.55 3khhA1 TYR 95 HA 0.01 0.11 0.84 -0.75 4.56 4.77 3khhA1 TYR 95 HB2 0.01 0.16 0.10 -0.04 3.06 3.30 3khhA1 TYR 95 HB3 0.01 -0.12 -0.04 -0.04 2.98 2.79 3khhA1 TYR 95 HD2 0.00 0.05 0.03 -0.04 7.15 7.19 3khhA1 TYR 95 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 3khhA1 SER 96 H 0.13 0.49 0.08 -0.55 8.46 8.61 3khhA1 SER 96 HA 0.06 0.06 0.56 -0.75 4.49 4.42 3khhA1 SER 96 HB2 0.08 0.02 -0.06 -0.04 3.95 3.94 3khhA1 SER 96 HB3 0.09 -0.01 -0.05 -0.04 3.93 3.91 3khhA1 GLU 97 H 0.03 0.08 0.11 -0.55 8.60 8.29 3khhA1 GLU 97 HA 0.03 0.21 0.71 -0.75 4.29 4.49 3khhA1 GLU 97 HB2 0.02 -0.04 0.14 -0.04 2.09 2.18 3khhA1 GLU 97 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 3khhA1 GLU 97 HG2 0.02 -0.00 0.07 -0.04 2.34 2.38 3khhA1 GLU 97 HG3 0.01 0.11 -0.01 -0.04 2.34 2.40 3khhA1 LYS 98 H 0.04 0.03 0.00 -0.55 8.42 7.94 3khhA1 LYS 98 HA 0.04 0.11 0.57 -0.75 4.32 4.29 3khhA1 LYS 98 HB2 0.05 0.01 0.28 -0.04 1.87 2.16 3khhA1 LYS 98 HB3 0.04 -0.00 0.12 -0.04 1.79 1.91 3khhA1 LYS 98 HG2 0.03 -0.02 0.08 -0.04 1.46 1.51 3khhA1 LYS 98 HG3 0.03 0.06 0.05 -0.04 1.46 1.55 3khhA1 LYS 98 HD2 0.02 0.04 0.05 -0.04 1.69 1.75 3khhA1 LYS 98 HD3 0.03 -0.11 0.12 -0.04 1.68 1.68 3khhA1 LYS 98 HE2 0.03 0.02 0.10 -0.04 2.99 3.10 3khhA1 LYS 98 HE3 0.03 0.01 0.12 -0.04 2.99 3.11 3khhA1 ILE 99 H 0.05 0.37 0.20 -0.55 8.25 8.32 3khhA1 ILE 99 HA 0.09 0.19 0.81 -0.75 4.18 4.51 3khhA1 ILE 99 HB 0.07 -0.01 -0.00 -0.04 1.89 1.91 3khhA1 ILE 99 HG12 0.05 0.13 -0.01 -0.04 1.49 1.61 3khhA1 ILE 99 HG13 0.06 -0.11 -0.19 -0.04 1.21 0.93 3khhA1 ILE 99 HG23 0.07 0.01 -0.36 -0.04 0.93 0.61 3khhA1 ILE 99 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 3khhA1 GLU 100 H 0.15 0.58 0.18 -0.55 8.60 8.96 3khhA1 GLU 100 HA 0.09 0.18 0.87 -0.75 4.29 4.68 3khhA1 GLU 100 HB2 0.09 -0.02 -0.21 -0.04 2.09 1.91 3khhA1 GLU 100 HB3 0.24 -0.14 0.13 -0.04 1.99 2.18 3khhA1 GLU 100 HG2 0.21 -0.10 -0.23 -0.04 2.34 2.17 3khhA1 GLU 100 HG3 0.09 0.14 -0.01 -0.04 2.34 2.52 3khhA1 ILE 101 H 0.07 0.20 0.12 -0.55 8.25 8.08 3khhA1 ILE 101 HA 0.03 0.12 0.81 -0.75 4.18 4.38 3khhA1 ILE 101 HB 0.05 -0.02 0.20 -0.04 1.89 2.08 3khhA1 ILE 101 HG12 0.05 0.01 0.08 -0.04 1.49 1.58 3khhA1 ILE 101 HG13 0.04 0.03 0.02 -0.04 1.21 1.26 3khhA1 ILE 101 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 3khhA1 ILE 101 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 3khhA1 ALA 102 H 0.06 0.45 0.33 -0.55 8.40 8.70 3khhA1 ALA 102 HA 0.12 0.10 0.53 -0.75 4.34 4.33 3khhA1 ALA 102 HB3 0.25 -0.03 -0.03 -0.04 1.41 1.56 3khhA1 SER 103 H -0.04 0.46 0.18 -0.55 8.46 8.51 3khhA1 SER 103 HA 0.02 0.15 0.25 -0.75 4.49 4.16 3khhA1 SER 103 HB2 0.02 -0.09 0.22 -0.04 3.95 4.05 3khhA1 SER 103 HB3 0.02 0.28 0.01 -0.04 3.93 4.20 3khhA1 ILE 104 H 0.03 0.16 0.13 -0.55 8.25 8.02 3khhA1 ILE 104 HA 0.04 0.15 0.33 -0.75 4.18 3.95 3khhA1 ILE 104 HB 0.18 0.01 0.11 -0.04 1.89 2.15 3khhA1 ILE 104 HG12 0.46 0.03 -0.05 -0.04 1.49 1.89 3khhA1 ILE 104 HG13 0.24 0.06 0.07 -0.04 1.21 1.54 3khhA1 ILE 104 HG23 0.24 -0.01 -0.03 -0.04 0.93 1.09 3khhA1 ILE 104 HD13 0.44 -0.02 -0.21 -0.04 0.88 1.06 3khhA1 ASP 105 H -0.25 -0.01 -0.35 -0.55 8.40 7.24 3khhA1 ASP 105 HA -1.54 0.31 0.92 -0.75 4.63 3.56 3khhA1 ASP 105 HB2 -0.69 -0.05 0.24 -0.04 2.71 2.17 3khhA1 ASP 105 HB3 -0.40 -0.01 -0.10 -0.04 2.70 2.15 3khhA1 GLU 106 H -0.42 0.36 -0.13 -0.55 8.60 7.86 3khhA1 GLU 106 HA -0.69 0.45 1.11 -0.75 4.29 4.42 3khhA1 GLU 106 HB2 -0.07 -0.14 0.00 -0.04 2.09 1.83 3khhA1 GLU 106 HB3 -0.01 0.09 0.00 -0.04 1.99 2.03 3khhA1 GLU 106 HG2 -0.22 0.17 -0.28 -0.04 2.34 1.97 3khhA1 GLU 106 HG3 -0.17 -0.23 -0.31 -0.04 2.34 1.59 3khhA1 ALA 107 H -0.64 0.66 0.35 -0.55 8.40 8.22 3khhA1 ALA 107 HA -0.05 0.16 0.92 -0.75 4.34 4.62 3khhA1 ALA 107 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 3khhA1 TYR 108 H 0.25 0.56 0.36 -0.55 8.29 8.92 3khhA1 TYR 108 HA 0.20 0.18 0.97 -0.75 4.56 5.16 3khhA1 TYR 108 HB2 0.10 -0.03 0.13 -0.04 3.06 3.22 3khhA1 TYR 108 HB3 0.12 -0.01 -0.02 -0.04 2.98 3.03 3khhA1 TYR 108 HD2 0.15 0.05 -0.03 -0.04 7.15 7.27 3khhA1 TYR 108 HE2 -0.08 0.12 -0.06 -0.04 6.85 6.79 3khhA1 LEU 109 H 0.20 0.46 0.32 -0.55 8.37 8.81 3khhA1 LEU 109 HA 0.11 0.30 0.90 -0.75 4.35 4.90 3khhA1 LEU 109 HB2 0.07 0.05 0.12 -0.04 1.64 1.84 3khhA1 LEU 109 HB3 0.08 -0.01 -0.15 -0.04 1.64 1.51 3khhA1 LEU 109 HG 0.08 0.13 -0.04 -0.04 1.64 1.77 3khhA1 LEU 109 HD13 0.03 0.01 -0.40 -0.04 0.93 0.53 3khhA1 LEU 109 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 3khhA1 ASP 110 H 0.08 0.52 0.20 -0.55 8.40 8.65 3khhA1 ASP 110 HA 0.08 0.21 1.10 -0.75 4.63 5.27 3khhA1 ASP 110 HB2 0.05 -0.03 0.14 -0.04 2.71 2.83 3khhA1 ASP 110 HB3 0.05 0.04 0.26 -0.04 2.70 3.01 3khhA1 ILE 111 H 0.07 0.55 0.18 -0.55 8.25 8.50 3khhA1 ILE 111 HA 0.05 0.28 0.90 -0.75 4.18 4.65 3khhA1 ILE 111 HB 0.05 -0.03 0.06 -0.04 1.89 1.93 3khhA1 ILE 111 HG12 0.07 0.01 -0.24 -0.04 1.49 1.30 3khhA1 ILE 111 HG13 0.06 0.02 -0.29 -0.04 1.21 0.95 3khhA1 ILE 111 HG23 0.06 0.03 -0.26 -0.04 0.93 0.71 3khhA1 ILE 111 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 3khhA1 SER 112 H 0.03 0.15 -0.01 -0.55 8.46 8.08 3khhA1 SER 112 HA -0.00 0.07 0.35 -0.75 4.49 4.16 3khhA1 SER 112 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 3khhA1 SER 112 HB3 -0.00 0.13 0.08 -0.04 3.93 4.10 3khhA1 ASP 113 H 0.02 0.07 -0.21 -0.55 8.40 7.73 3khhA1 ASP 113 HA 0.01 0.19 0.61 -0.75 4.63 4.68 3khhA1 ASP 113 HB2 0.02 -0.00 0.04 -0.04 2.71 2.72 3khhA1 ASP 113 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 3khhA1 LYS 114 H 0.02 0.36 -0.47 -0.55 8.42 7.78 3khhA1 LYS 114 HA 0.03 0.19 0.86 -0.75 4.32 4.65 3khhA1 LYS 114 HB2 0.05 -0.00 0.07 -0.04 1.87 1.95 3khhA1 LYS 114 HB3 0.06 -0.00 0.08 -0.04 1.79 1.89 3khhA1 LYS 114 HG2 0.04 -0.21 -0.08 -0.04 1.46 1.17 3khhA1 LYS 114 HG3 0.07 0.11 0.06 -0.04 1.46 1.65 3khhA1 LYS 114 HD2 0.06 0.10 0.08 -0.04 1.69 1.89 3khhA1 LYS 114 HD3 0.04 0.03 -0.05 -0.04 1.68 1.65 3khhA1 LYS 114 HE2 0.03 -0.15 -0.02 -0.04 2.99 2.81 3khhA1 LYS 114 HE3 0.05 0.13 0.14 -0.04 2.99 3.27 3khhA1 VAL 115 H 0.01 0.34 0.03 -0.55 8.24 8.08 3khhA1 VAL 115 HA 0.02 0.19 0.82 -0.75 4.13 4.41 3khhA1 VAL 115 HB 0.01 -0.24 0.04 -0.04 2.12 1.89 3khhA1 VAL 115 HG13 0.04 0.01 -0.32 -0.04 0.97 0.66 3khhA1 VAL 115 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 3khhA1 ARG 116 H -0.00 -0.01 0.16 -0.55 8.46 8.06 3khhA1 ARG 116 HA -0.02 0.31 0.82 -0.75 4.34 4.69 3khhA1 ARG 116 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.90 3khhA1 ARG 116 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.72 3khhA1 ARG 116 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 3khhA1 ARG 116 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 3khhA1 ARG 116 HD2 -0.00 0.03 -0.11 -0.04 3.22 3.10 3khhA1 ARG 116 HD3 -0.01 0.15 -0.50 -0.04 3.22 2.83 3khhA1 ASP 117 H -0.03 0.07 0.15 -0.55 8.40 8.04 3khhA1 ASP 117 HA -0.20 0.24 0.40 -0.75 4.63 4.32 3khhA1 ASP 117 HB2 -0.07 -0.05 0.21 -0.04 2.71 2.76 3khhA1 ASP 117 HB3 -0.05 0.27 -0.15 -0.04 2.70 2.73 3khhA1 TYR 118 H -0.04 0.23 0.14 -0.55 8.29 8.06 3khhA1 TYR 118 HA 0.05 0.12 0.30 -0.75 4.56 4.28 3khhA1 TYR 118 HB2 0.02 0.01 0.10 -0.04 3.06 3.15 3khhA1 TYR 118 HB3 0.05 0.05 0.01 -0.04 2.98 3.04 3khhA1 TYR 118 HD2 0.03 -0.02 -0.03 -0.04 7.15 7.09 3khhA1 TYR 118 HE2 0.02 -0.03 -0.08 -0.04 6.85 6.72 3khhA1 ARG 119 H 0.09 0.09 -0.13 -0.55 8.46 7.96 3khhA1 ARG 119 HA 0.07 0.14 0.48 -0.75 4.34 4.27 3khhA1 ARG 119 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 3khhA1 ARG 119 HB3 0.03 -0.04 0.07 -0.04 1.80 1.82 3khhA1 ARG 119 HG2 0.02 0.02 -0.13 -0.04 1.67 1.53 3khhA1 ARG 119 HG3 -0.02 0.03 0.03 -0.04 1.67 1.68 3khhA1 ARG 119 HD2 -0.00 0.05 -0.03 -0.04 3.22 3.20 3khhA1 ARG 119 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 3khhA1 GLU 120 H 0.05 0.06 -0.13 -0.55 8.60 8.03 3khhA1 GLU 120 HA 0.06 0.12 0.43 -0.75 4.29 4.14 3khhA1 GLU 120 HB2 0.03 -0.07 0.13 -0.04 2.09 2.14 3khhA1 GLU 120 HB3 0.04 0.13 0.08 -0.04 1.99 2.19 3khhA1 GLU 120 HG2 0.03 0.10 0.04 -0.04 2.34 2.47 3khhA1 GLU 120 HG3 0.02 -0.08 0.06 -0.04 2.34 2.30 3khhA1 ALA 121 H 0.11 0.22 -0.35 -0.55 8.40 7.83 3khhA1 ALA 121 HA 0.07 0.08 0.41 -0.75 4.34 4.14 3khhA1 ALA 121 HB3 0.16 0.03 -0.02 -0.04 1.41 1.54 3khhA1 TYR 122 H 0.24 0.53 -0.12 -0.55 8.29 8.39 3khhA1 TYR 122 HA 0.02 0.01 0.36 -0.75 4.56 4.19 3khhA1 TYR 122 HB2 0.04 0.05 0.16 -0.04 3.06 3.27 3khhA1 TYR 122 HB3 0.03 0.14 0.12 -0.04 2.98 3.23 3khhA1 TYR 122 HD2 0.01 -0.03 -0.16 -0.04 7.15 6.93 3khhA1 TYR 122 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.78 3khhA1 ASN 123 H 0.16 0.29 -0.32 -0.55 8.53 8.12 3khhA1 ASN 123 HA 0.10 0.04 0.45 -0.75 4.76 4.59 3khhA1 ASN 123 HB2 0.07 0.11 0.12 -0.04 2.88 3.13 3khhA1 ASN 123 HB3 0.06 0.00 0.02 -0.04 2.79 2.83 3khhA1 ASN 123 HD21 0.05 -0.03 -0.05 -0.04 7.03 6.96 3khhA1 ASN 123 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 3khhA1 LEU 124 H 0.03 0.45 -0.11 -0.55 8.37 8.19 3khhA1 LEU 124 HA -0.03 0.05 0.50 -0.75 4.35 4.12 3khhA1 LEU 124 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 3khhA1 LEU 124 HB3 -0.01 0.05 0.11 -0.04 1.64 1.75 3khhA1 LEU 124 HG -0.14 -0.04 -0.18 -0.04 1.64 1.25 3khhA1 LEU 124 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 3khhA1 LEU 124 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 3khhA1 GLY 125 H -0.07 0.61 -0.12 -0.55 8.43 8.31 3khhA1 GLY 125 HA2 -0.15 -0.02 0.40 -0.51 4.01 3.73 3khhA1 GLY 125 HA3 -0.16 0.08 0.25 -0.51 4.01 3.66 3khhA1 LEU 126 H -0.12 0.51 -0.17 -0.55 8.37 8.04 3khhA1 LEU 126 HA -0.11 -0.00 0.34 -0.75 4.35 3.82 3khhA1 LEU 126 HB2 -0.00 0.11 0.19 -0.04 1.64 1.90 3khhA1 LEU 126 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 3khhA1 LEU 126 HG -0.14 0.14 0.02 -0.04 1.64 1.62 3khhA1 LEU 126 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.01 3khhA1 LEU 126 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 3khhA1 GLU 127 H -0.06 0.57 -0.20 -0.55 8.60 8.36 3khhA1 GLU 127 HA -0.01 0.00 0.46 -0.75 4.29 3.99 3khhA1 GLU 127 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 3khhA1 GLU 127 HB3 -0.08 0.12 0.18 -0.04 1.99 2.17 3khhA1 GLU 127 HG2 0.15 -0.01 -0.11 -0.04 2.34 2.33 3khhA1 GLU 127 HG3 0.07 -0.04 0.05 -0.04 2.34 2.37 3khhA1 ILE 128 H -0.23 0.70 -0.06 -0.55 8.25 8.10 3khhA1 ILE 128 HA -0.35 0.03 0.38 -0.75 4.18 3.49 3khhA1 ILE 128 HB -0.25 0.06 0.16 -0.04 1.89 1.83 3khhA1 ILE 128 HG12 -1.16 0.01 -0.04 -0.04 1.49 0.26 3khhA1 ILE 128 HG13 -0.86 0.08 0.00 -0.04 1.21 0.40 3khhA1 ILE 128 HG23 -0.17 -0.02 -0.22 -0.04 0.93 0.48 3khhA1 ILE 128 HD13 -0.28 -0.03 -0.19 -0.04 0.88 0.34 3khhA1 LYS 129 H -0.13 0.78 0.05 -0.55 8.42 8.56 3khhA1 LYS 129 HA -0.09 -0.05 0.44 -0.75 4.32 3.86 3khhA1 LYS 129 HB2 -0.09 0.13 0.09 -0.04 1.87 1.96 3khhA1 LYS 129 HB3 -0.07 -0.04 -0.03 -0.04 1.79 1.61 3khhA1 LYS 129 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.29 3khhA1 LYS 129 HG3 -0.11 -0.03 -0.03 -0.04 1.46 1.25 3khhA1 LYS 129 HD2 -0.12 0.02 -0.08 -0.04 1.69 1.48 3khhA1 LYS 129 HD3 -0.13 -0.03 -0.17 -0.04 1.68 1.31 3khhA1 LYS 129 HE2 -0.08 -0.02 -0.18 -0.04 2.99 2.67 3khhA1 LYS 129 HE3 -0.07 -0.03 -0.06 -0.04 2.99 2.79 3khhA1 ASN 130 H -0.06 0.42 -0.54 -0.55 8.53 7.80 3khhA1 ASN 130 HA -0.03 -0.01 0.43 -0.75 4.76 4.40 3khhA1 ASN 130 HB2 -0.02 0.34 0.23 -0.04 2.88 3.39 3khhA1 ASN 130 HB3 0.00 0.04 0.09 -0.04 2.79 2.88 3khhA1 ASN 130 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.94 3khhA1 ASN 130 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 3khhA1 LYS 131 H -0.01 0.55 -0.02 -0.55 8.42 8.38 3khhA1 LYS 131 HA 0.03 0.01 0.47 -0.75 4.32 4.08 3khhA1 LYS 131 HB2 0.15 0.09 0.13 -0.04 1.87 2.21 3khhA1 LYS 131 HB3 0.11 0.05 0.14 -0.04 1.79 2.05 3khhA1 LYS 131 HG2 0.16 0.03 -0.00 -0.04 1.46 1.60 3khhA1 LYS 131 HG3 0.08 -0.03 -0.08 -0.04 1.46 1.40 3khhA1 LYS 131 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3khhA1 LYS 131 HD3 0.03 -0.07 0.15 -0.04 1.68 1.75 3khhA1 LYS 131 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 3khhA1 LYS 131 HE3 0.08 0.03 0.00 -0.04 2.99 3.06 3khhA1 ILE 132 H -0.04 0.58 -0.05 -0.55 8.25 8.19 3khhA1 ILE 132 HA -0.06 0.02 0.33 -0.75 4.18 3.72 3khhA1 ILE 132 HB -0.11 0.12 0.08 -0.04 1.89 1.94 3khhA1 ILE 132 HG12 -0.08 0.37 0.03 -0.04 1.49 1.77 3khhA1 ILE 132 HG13 -0.14 -0.09 -0.10 -0.04 1.21 0.84 3khhA1 ILE 132 HG23 -0.24 -0.04 -0.12 -0.04 0.93 0.49 3khhA1 ILE 132 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.67 3khhA1 LEU 133 H -0.05 0.48 -0.18 -0.55 8.37 8.07 3khhA1 LEU 133 HA -0.05 -0.21 0.40 -0.75 4.35 3.74 3khhA1 LEU 133 HB2 -0.04 0.09 0.09 -0.04 1.64 1.73 3khhA1 LEU 133 HB3 -0.03 0.12 0.10 -0.04 1.64 1.79 3khhA1 LEU 133 HG -0.03 -0.08 -0.08 -0.04 1.64 1.41 3khhA1 LEU 133 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3khhA1 LEU 133 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.65 3khhA1 GLU 134 H -0.02 0.48 -0.24 -0.55 8.60 8.28 3khhA1 GLU 134 HA -0.01 0.00 0.48 -0.75 4.29 4.02 3khhA1 GLU 134 HB2 -0.00 0.09 0.18 -0.04 2.09 2.32 3khhA1 GLU 134 HB3 0.00 0.12 0.27 -0.04 1.99 2.34 3khhA1 GLU 134 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.18 3khhA1 GLU 134 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 3khhA1 LYS 135 H -0.01 0.69 0.04 -0.55 8.42 8.58 3khhA1 LYS 135 HA -0.01 0.09 0.34 -0.75 4.32 3.98 3khhA1 LYS 135 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 3khhA1 LYS 135 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 3khhA1 LYS 135 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.38 3khhA1 LYS 135 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 3khhA1 LYS 135 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 3khhA1 LYS 135 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 3khhA1 LYS 135 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 3khhA1 LYS 135 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3khhA1 GLU 136 H -0.03 0.57 -0.02 -0.55 8.60 8.57 3khhA1 GLU 136 HA -0.01 0.19 0.90 -0.75 4.29 4.61 3khhA1 GLU 136 HB2 -0.08 0.04 0.01 -0.04 2.09 2.02 3khhA1 GLU 136 HB3 -0.03 -0.08 0.04 -0.04 1.99 1.88 3khhA1 GLU 136 HG2 -0.03 -0.04 -0.37 -0.04 2.34 1.85 3khhA1 GLU 136 HG3 -0.05 -0.07 -0.12 -0.04 2.34 2.07 3khhA1 LYS 137 H -0.03 0.23 -0.10 -0.55 8.42 7.96 3khhA1 LYS 137 HA -0.03 0.18 0.42 -0.75 4.32 4.15 3khhA1 LYS 137 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 3khhA1 LYS 137 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.83 3khhA1 LYS 137 HG2 -0.01 0.03 0.03 -0.04 1.46 1.48 3khhA1 LYS 137 HG3 -0.01 0.00 -0.28 -0.04 1.46 1.13 3khhA1 LYS 137 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3khhA1 LYS 137 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.58 3khhA1 LYS 137 HE2 -0.00 0.04 -0.15 -0.04 2.99 2.83 3khhA1 LYS 137 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 3khhA1 ILE 138 H -0.07 0.21 -0.26 -0.55 8.25 7.58 3khhA1 ILE 138 HA -0.07 0.14 0.81 -0.75 4.18 4.31 3khhA1 ILE 138 HB -0.16 -0.05 -0.14 -0.04 1.89 1.50 3khhA1 ILE 138 HG12 -0.03 0.29 -0.55 -0.04 1.49 1.16 3khhA1 ILE 138 HG13 0.02 -0.09 -0.17 -0.04 1.21 0.94 3khhA1 ILE 138 HG23 -0.14 -0.02 -0.25 -0.04 0.93 0.48 3khhA1 ILE 138 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.70 3khhA1 THR 139 H -0.09 0.16 0.11 -0.55 8.28 7.91 3khhA1 THR 139 HA -0.06 0.16 0.77 -0.75 4.39 4.51 3khhA1 THR 139 HB -0.04 0.05 0.14 -0.04 4.32 4.43 3khhA1 THR 139 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 3khhA1 VAL 140 H -0.06 0.30 0.25 -0.55 8.24 8.18 3khhA1 VAL 140 HA -0.00 -0.02 1.00 -0.75 4.13 4.35 3khhA1 VAL 140 HB 0.01 -0.00 -0.08 -0.04 2.12 2.01 3khhA1 VAL 140 HG13 -0.12 0.01 -0.30 -0.04 0.97 0.53 3khhA1 VAL 140 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.68 3khhA1 THR 141 H -0.03 0.71 0.36 -0.55 8.28 8.77 3khhA1 THR 141 HA -0.04 0.40 1.06 -0.75 4.39 5.06 3khhA1 THR 141 HB -0.00 -0.00 0.07 -0.04 4.32 4.34 3khhA1 THR 141 HG23 0.01 0.04 -0.26 -0.04 1.22 0.97 3khhA1 VAL 142 H -0.06 0.64 0.27 -0.55 8.24 8.54 3khhA1 VAL 142 HA -0.07 0.36 1.12 -0.75 4.13 4.79 3khhA1 VAL 142 HB -0.12 -0.00 0.18 -0.04 2.12 2.13 3khhA1 VAL 142 HG13 -0.07 -0.03 -0.17 -0.04 0.97 0.65 3khhA1 VAL 142 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.65 3khhA1 GLY 143 H 0.08 0.75 0.39 -0.55 8.43 9.10 3khhA1 GLY 143 HA2 0.06 0.18 1.00 -0.51 4.01 4.75 3khhA1 GLY 143 HA3 0.15 0.17 0.47 -0.51 4.01 4.28 3khhA1 ILE 144 H 0.05 0.70 0.41 -0.55 8.25 8.86 3khhA1 ILE 144 HA 0.12 0.39 1.27 -0.75 4.18 5.21 3khhA1 ILE 144 HB 0.06 -0.04 0.12 -0.04 1.89 2.00 3khhA1 ILE 144 HG12 0.08 0.01 -0.09 -0.04 1.49 1.45 3khhA1 ILE 144 HG13 0.04 -0.05 -0.53 -0.04 1.21 0.63 3khhA1 ILE 144 HG23 0.24 -0.01 -0.13 -0.04 0.93 0.99 3khhA1 ILE 144 HD13 0.01 -0.03 -0.27 -0.04 0.88 0.54 3khhA1 SER 145 H 0.17 0.60 0.36 -0.55 8.46 9.04 3khhA1 SER 145 HA 0.03 0.17 0.43 -0.75 4.49 4.36 3khhA1 SER 145 HB2 0.11 0.11 -0.38 -0.04 3.95 3.75 3khhA1 SER 145 HB3 0.20 -0.12 -0.07 -0.04 3.93 3.89 3khhA1 LYS 146 H 0.14 0.18 0.18 -0.55 8.42 8.36 3khhA1 LYS 146 HA 0.17 0.32 0.65 -0.75 4.32 4.71 3khhA1 LYS 146 HB2 0.09 0.17 0.19 -0.04 1.87 2.27 3khhA1 LYS 146 HB3 0.17 -0.08 0.14 -0.04 1.79 1.98 3khhA1 LYS 146 HG2 0.02 -0.12 0.07 -0.04 1.46 1.38 3khhA1 LYS 146 HG3 0.11 0.04 -0.23 -0.04 1.46 1.34 3khhA1 LYS 146 HD2 0.01 -0.07 0.05 -0.04 1.69 1.65 3khhA1 LYS 146 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 3khhA1 LYS 146 HE2 0.05 0.06 -0.04 -0.04 2.99 3.02 3khhA1 LYS 146 HE3 0.05 0.04 0.01 -0.04 2.99 3.04 3khhA1 ASN 147 H 0.21 0.01 -0.15 -0.55 8.53 8.05 3khhA1 ASN 147 HA 0.14 0.23 0.39 -0.75 4.76 4.76 3khhA1 ASN 147 HB2 0.31 -0.07 0.10 -0.04 2.88 3.18 3khhA1 ASN 147 HB3 0.21 0.35 -0.11 -0.04 2.79 3.20 3khhA1 ASN 147 HD21 0.61 0.00 -0.03 -0.04 7.03 7.57 3khhA1 ASN 147 HD22 0.32 0.29 -0.07 -0.04 7.74 8.25 3khhA1 LYS 148 H 0.15 0.31 0.06 -0.55 8.42 8.38 3khhA1 LYS 148 HA 0.16 0.07 0.24 -0.75 4.32 4.03 3khhA1 LYS 148 HB2 0.06 -0.00 0.09 -0.04 1.87 1.98 3khhA1 LYS 148 HB3 -0.41 0.05 -0.11 -0.04 1.79 1.28 3khhA1 LYS 148 HG2 -0.36 -0.05 -0.05 -0.04 1.46 0.96 3khhA1 LYS 148 HG3 -0.09 0.09 -0.04 -0.04 1.46 1.39 3khhA1 LYS 148 HD2 -0.71 -0.02 -0.08 -0.04 1.69 0.84 3khhA1 LYS 148 HD3 -0.42 -0.03 -0.08 -0.04 1.68 1.11 3khhA1 LYS 148 HE2 -0.09 0.27 -0.25 -0.04 2.99 2.88 3khhA1 LYS 148 HE3 -0.05 -0.10 -0.08 -0.04 2.99 2.72 3khhA1 VAL 149 H 0.07 0.12 -0.16 -0.55 8.24 7.73 3khhA1 VAL 149 HA -0.13 0.12 0.32 -0.75 4.13 3.68 3khhA1 VAL 149 HB -0.40 -0.05 0.04 -0.04 2.12 1.67 3khhA1 VAL 149 HG13 -0.59 0.03 -0.14 -0.04 0.97 0.23 3khhA1 VAL 149 HG23 -0.36 0.02 -0.02 -0.04 0.95 0.55 3khhA1 PHE 150 H 0.10 0.08 -0.24 -0.55 8.34 7.73 3khhA1 PHE 150 HA -0.03 0.12 0.45 -0.75 4.62 4.41 3khhA1 PHE 150 HB2 0.03 -0.08 0.09 -0.04 3.15 3.15 3khhA1 PHE 150 HB3 0.00 0.02 0.01 -0.04 3.06 3.06 3khhA1 PHE 150 HD2 -0.01 -0.03 -0.00 -0.04 7.28 7.19 3khhA1 PHE 150 HE2 -0.04 0.05 -0.02 -0.04 7.38 7.33 3khhA1 PHE 150 HZ -0.05 0.09 -0.05 -0.04 7.32 7.26 3khhA1 ALA 151 H 0.18 0.58 -0.18 -0.55 8.40 8.43 3khhA1 ALA 151 HA 0.13 -0.04 0.11 -0.75 4.34 3.79 3khhA1 ALA 151 HB3 0.22 0.06 -0.08 -0.04 1.41 1.56 3khhA1 LYS 152 H -0.06 0.44 -0.37 -0.55 8.42 7.88 3khhA1 LYS 152 HA -0.68 -0.00 0.35 -0.75 4.32 3.23 3khhA1 LYS 152 HB2 -0.55 -0.03 0.04 -0.04 1.87 1.29 3khhA1 LYS 152 HB3 -0.20 0.21 0.19 -0.04 1.79 1.95 3khhA1 LYS 152 HG2 -0.18 0.01 -0.06 -0.04 1.46 1.18 3khhA1 LYS 152 HG3 -0.24 -0.01 -0.30 -0.04 1.46 0.88 3khhA1 LYS 152 HD2 -0.98 -0.03 -0.06 -0.04 1.69 0.59 3khhA1 LYS 152 HD3 -0.31 -0.02 -0.06 -0.04 1.68 1.25 3khhA1 LYS 152 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 3khhA1 LYS 152 HE3 -0.08 0.02 -0.08 -0.04 2.99 2.81 3khhA1 ILE 153 H -0.10 0.44 -0.01 -0.55 8.25 8.04 3khhA1 ILE 153 HA -0.05 0.08 0.42 -0.75 4.18 3.88 3khhA1 ILE 153 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 3khhA1 ILE 153 HG12 -0.11 0.21 0.09 -0.04 1.49 1.63 3khhA1 ILE 153 HG13 -0.19 0.10 0.13 -0.04 1.21 1.21 3khhA1 ILE 153 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 3khhA1 ILE 153 HD13 -0.38 -0.05 -0.09 -0.04 0.88 0.32 3khhA1 ALA 154 H 0.06 0.61 -0.21 -0.55 8.40 8.31 3khhA1 ALA 154 HA 0.05 -0.00 0.36 -0.75 4.34 3.99 3khhA1 ALA 154 HB3 0.06 0.05 0.06 -0.04 1.41 1.54 3khhA1 ALA 155 H 0.10 0.44 -0.16 -0.55 8.40 8.23 3khhA1 ALA 155 HA 0.07 0.02 0.11 -0.75 4.34 3.78 3khhA1 ALA 155 HB3 0.25 0.02 -0.08 -0.04 1.41 1.55 3khhA1 ASP 156 H 0.04 0.48 -0.28 -0.55 8.40 8.09 3khhA1 ASP 156 HA 0.05 -0.05 0.42 -0.75 4.63 4.30 3khhA1 ASP 156 HB2 0.00 0.18 0.18 -0.04 2.71 3.03 3khhA1 ASP 156 HB3 0.01 -0.04 0.01 -0.04 2.70 2.65 3khhA1 MET 157 H 0.03 0.49 -0.28 -0.55 8.47 8.16 3khhA1 MET 157 HA 0.02 0.05 0.48 -0.75 4.52 4.33 3khhA1 MET 157 HB2 0.03 0.13 0.10 -0.04 2.15 2.36 3khhA1 MET 157 HB3 0.02 -0.07 0.05 -0.04 2.03 1.99 3khhA1 MET 157 HG2 0.02 -0.05 -0.02 -0.04 2.63 2.54 3khhA1 MET 157 HG3 0.02 0.25 -0.01 -0.04 2.56 2.79 3khhA1 MET 157 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.01 3khhA1 ALA 158 H 0.03 0.25 -0.34 -0.55 8.40 7.80 3khhA1 ALA 158 HA 0.02 0.18 0.67 -0.75 4.34 4.45 3khhA1 ALA 158 HB3 0.01 -0.06 -0.13 -0.04 1.41 1.19 3khhA1 LYS 159 H 0.04 0.23 -0.19 -0.55 8.42 7.95 3khhA1 LYS 159 HA 0.03 -0.19 0.35 -0.75 4.32 3.75 3khhA1 LYS 159 HB2 0.08 0.16 0.07 -0.04 1.87 2.13 3khhA1 LYS 159 HB3 0.14 -0.08 -0.07 -0.04 1.79 1.73 3khhA1 LYS 159 HG2 0.07 -0.14 -0.01 -0.04 1.46 1.34 3khhA1 LYS 159 HG3 0.07 0.33 -0.01 -0.04 1.46 1.80 3khhA1 LYS 159 HD2 0.07 0.08 0.02 -0.04 1.69 1.81 3khhA1 LYS 159 HD3 0.10 -0.06 -0.02 -0.04 1.68 1.66 3khhA1 LYS 159 HE2 0.07 -0.07 -0.08 -0.04 2.99 2.86 3khhA1 LYS 159 HE3 0.09 0.01 -0.16 -0.04 2.99 2.89 3khhA1 PRO 160 HA -0.00 -0.03 0.33 -0.51 4.44 4.22 3khhA1 PRO 160 HB2 -0.24 -0.06 0.08 -0.04 2.28 2.03 3khhA1 PRO 160 HB3 -0.27 -0.05 0.09 -0.04 2.02 1.75 3khhA1 PRO 160 HG2 -0.39 0.08 -0.10 -0.04 2.03 1.59 3khhA1 PRO 160 HG3 -1.53 -0.04 0.04 -0.04 2.03 0.45 3khhA1 PRO 160 HD2 -0.11 0.16 0.33 -0.04 3.68 4.02 3khhA1 PRO 160 HD3 0.00 0.07 0.04 -0.04 3.65 3.72 3khhA1 ASN 161 H -0.05 0.01 -0.02 -0.55 8.53 7.92 3khhA1 ASN 161 HA -0.05 0.13 0.28 -0.75 4.76 4.37 3khhA1 ASN 161 HB2 -0.06 -0.11 0.05 -0.04 2.88 2.72 3khhA1 ASN 161 HB3 -0.07 0.10 0.03 -0.04 2.79 2.81 3khhA1 ASN 161 HD21 -0.03 0.00 0.04 -0.04 7.03 7.01 3khhA1 ASN 161 HD22 -0.04 -0.00 0.04 -0.04 7.74 7.70 3khhA1 GLY 162 H -0.03 -0.12 -0.33 -0.55 8.43 7.40 3khhA1 GLY 162 HA2 -0.03 0.17 0.96 -0.51 4.01 4.60 3khhA1 GLY 162 HA3 -0.02 0.29 0.25 -0.51 4.01 4.03 3khhA1 ILE 163 H -0.02 0.31 0.21 -0.55 8.25 8.21 3khhA1 ILE 163 HA -0.08 0.23 0.61 -0.75 4.18 4.18 3khhA1 ILE 163 HB -0.20 0.07 0.04 -0.04 1.89 1.75 3khhA1 ILE 163 HG12 -0.59 -0.07 -0.19 -0.04 1.49 0.60 3khhA1 ILE 163 HG13 -0.22 0.04 0.05 -0.04 1.21 1.05 3khhA1 ILE 163 HG23 -0.23 -0.00 -0.01 -0.04 0.93 0.65 3khhA1 ILE 163 HD13 -0.52 -0.02 -0.03 -0.04 0.88 0.28 3khhA1 LYS 164 H -0.02 0.56 0.27 -0.55 8.42 8.66 3khhA1 LYS 164 HA 0.09 0.10 0.73 -0.75 4.32 4.49 3khhA1 LYS 164 HB2 0.03 0.12 -0.14 -0.04 1.87 1.84 3khhA1 LYS 164 HB3 0.03 0.01 -0.07 -0.04 1.79 1.71 3khhA1 LYS 164 HG2 0.02 -0.12 -0.34 -0.04 1.46 0.98 3khhA1 LYS 164 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 3khhA1 LYS 164 HD2 0.03 0.06 -0.04 -0.04 1.69 1.70 3khhA1 LYS 164 HD3 0.03 0.04 -0.06 -0.04 1.68 1.64 3khhA1 LYS 164 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3khhA1 LYS 164 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 3khhA1 VAL 165 H 0.07 0.22 0.18 -0.55 8.24 8.16 3khhA1 VAL 165 HA -0.05 0.34 1.06 -0.75 4.13 4.72 3khhA1 VAL 165 HB -0.02 -0.02 0.12 -0.04 2.12 2.15 3khhA1 VAL 165 HG13 -0.53 -0.04 -0.22 -0.04 0.97 0.14 3khhA1 VAL 165 HG23 0.17 0.01 -0.08 -0.04 0.95 1.01 3khhA1 ILE 166 H -0.12 0.70 0.29 -0.55 8.25 8.57 3khhA1 ILE 166 HA -0.10 0.13 0.96 -0.75 4.18 4.41 3khhA1 ILE 166 HB -0.02 -0.04 0.17 -0.04 1.89 1.96 3khhA1 ILE 166 HG12 0.00 0.05 -0.05 -0.04 1.49 1.46 3khhA1 ILE 166 HG13 0.01 -0.02 -0.19 -0.04 1.21 0.97 3khhA1 ILE 166 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.66 3khhA1 ILE 166 HD13 0.13 0.05 -0.07 -0.04 0.88 0.95 3khhA1 ASP 167 H -0.17 0.17 0.05 -0.55 8.40 7.90 3khhA1 ASP 167 HA -0.47 0.16 0.41 -0.75 4.63 3.97 3khhA1 ASP 167 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 3khhA1 ASP 167 HB3 -0.14 0.11 0.10 -0.04 2.70 2.73 3khhA1 ASP 168 H 0.11 0.18 0.20 -0.55 8.40 8.34 3khhA1 ASP 168 HA -0.04 0.13 0.38 -0.75 4.63 4.35 3khhA1 ASP 168 HB2 0.06 -0.04 0.19 -0.04 2.71 2.88 3khhA1 ASP 168 HB3 0.01 0.09 0.07 -0.04 2.70 2.83 3khhA1 GLU 169 H -0.02 0.02 -0.15 -0.55 8.60 7.90 3khhA1 GLU 169 HA -0.03 0.18 0.55 -0.75 4.29 4.23 3khhA1 GLU 169 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.03 3khhA1 GLU 169 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.98 3khhA1 GLU 169 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 3khhA1 GLU 169 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.29 3khhA1 GLU 170 H -0.07 0.04 -0.15 -0.55 8.60 7.88 3khhA1 GLU 170 HA -0.05 0.08 0.41 -0.75 4.29 3.98 3khhA1 GLU 170 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 3khhA1 GLU 170 HB3 -0.09 -0.01 0.07 -0.04 1.99 1.93 3khhA1 GLU 170 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.26 3khhA1 GLU 170 HG3 -0.02 -0.02 0.10 -0.04 2.34 2.36 3khhA1 VAL 171 H -0.17 0.56 -0.28 -0.55 8.24 7.80 3khhA1 VAL 171 HA -0.52 0.00 0.48 -0.75 4.13 3.34 3khhA1 VAL 171 HB -0.26 0.17 0.11 -0.04 2.12 2.11 3khhA1 VAL 171 HG13 -0.64 0.01 -0.11 -0.04 0.97 0.18 3khhA1 VAL 171 HG23 -0.57 0.01 -0.02 -0.04 0.95 0.33 3khhA1 LYS 172 H -0.12 0.33 -0.21 -0.55 8.42 7.87 3khhA1 LYS 172 HA -0.06 0.06 0.42 -0.75 4.32 3.99 3khhA1 LYS 172 HB2 -0.04 0.13 0.21 -0.04 1.87 2.13 3khhA1 LYS 172 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 3khhA1 LYS 172 HG2 -0.05 0.00 0.07 -0.04 1.46 1.44 3khhA1 LYS 172 HG3 -0.06 0.26 0.20 -0.04 1.46 1.82 3khhA1 LYS 172 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3khhA1 LYS 172 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 3khhA1 LYS 172 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 3khhA1 LYS 172 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 3khhA1 ARG 173 H -0.05 0.34 -0.17 -0.55 8.46 8.02 3khhA1 ARG 173 HA -0.01 0.06 0.48 -0.75 4.34 4.12 3khhA1 ARG 173 HB2 -0.02 -0.00 0.10 -0.04 1.90 1.93 3khhA1 ARG 173 HB3 -0.02 0.07 0.17 -0.04 1.80 1.99 3khhA1 ARG 173 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 3khhA1 ARG 173 HG3 -0.01 0.01 0.03 -0.04 1.67 1.65 3khhA1 ARG 173 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 3khhA1 ARG 173 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3khhA1 LEU 174 H -0.02 0.80 0.03 -0.55 8.37 8.64 3khhA1 LEU 174 HA 0.04 -0.08 0.42 -0.75 4.35 3.98 3khhA1 LEU 174 HB2 0.12 0.13 0.19 -0.04 1.64 2.03 3khhA1 LEU 174 HB3 0.19 -0.04 0.02 -0.04 1.64 1.77 3khhA1 LEU 174 HG 0.03 0.05 0.07 -0.04 1.64 1.75 3khhA1 LEU 174 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 3khhA1 LEU 174 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.88 3khhA1 ILE 175 H 0.03 0.58 -0.17 -0.55 8.25 8.15 3khhA1 ILE 175 HA 0.09 -0.05 0.50 -0.75 4.18 3.97 3khhA1 ILE 175 HB 0.01 0.17 0.14 -0.04 1.89 2.17 3khhA1 ILE 175 HG12 0.15 -0.08 0.01 -0.04 1.49 1.54 3khhA1 ILE 175 HG13 0.13 0.06 0.07 -0.04 1.21 1.43 3khhA1 ILE 175 HG23 0.03 0.00 0.03 -0.04 0.93 0.95 3khhA1 ILE 175 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 3khhA1 ARG 176 H 0.02 0.42 -0.44 -0.55 8.46 7.89 3khhA1 ARG 176 HA 0.01 0.02 0.89 -0.75 4.34 4.50 3khhA1 ARG 176 HB2 0.00 0.16 0.16 -0.04 1.90 2.19 3khhA1 ARG 176 HB3 0.00 -0.06 0.08 -0.04 1.80 1.78 3khhA1 ARG 176 HG2 0.00 -0.06 0.00 -0.04 1.67 1.57 3khhA1 ARG 176 HG3 0.00 0.05 -0.06 -0.04 1.67 1.62 3khhA1 ARG 176 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 3khhA1 ARG 176 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 3khhA1 GLU 177 H 0.02 0.09 0.11 -0.55 8.60 8.27 3khhA1 GLU 177 HA 0.01 0.16 0.71 -0.75 4.29 4.42 3khhA1 GLU 177 HB2 0.01 0.17 -0.05 -0.04 2.09 2.18 3khhA1 GLU 177 HB3 0.01 -0.06 -0.11 -0.04 1.99 1.80 3khhA1 GLU 177 HG2 0.00 -0.05 -0.05 -0.04 2.34 2.21 3khhA1 GLU 177 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 3khhA1 LEU 178 H 0.03 0.38 0.22 -0.55 8.37 8.45 3khhA1 LEU 178 HA 0.01 0.03 0.44 -0.75 4.35 4.08 3khhA1 LEU 178 HB2 0.04 -0.08 0.08 -0.04 1.64 1.64 3khhA1 LEU 178 HB3 0.04 0.13 0.08 -0.04 1.64 1.85 3khhA1 LEU 178 HG -0.01 0.23 -0.33 -0.04 1.64 1.49 3khhA1 LEU 178 HD13 0.01 -0.04 0.01 -0.04 0.93 0.87 3khhA1 LEU 178 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.66 3khhA1 ASP 179 H 0.00 0.08 0.16 -0.55 8.40 8.09 3khhA1 ASP 179 HA -0.00 0.24 0.60 -0.75 4.63 4.72 3khhA1 ASP 179 HB2 -0.00 0.08 0.14 -0.04 2.71 2.89 3khhA1 ASP 179 HB3 -0.00 -0.05 0.15 -0.04 2.70 2.75 3khhA1 ILE 180 H -0.01 0.66 0.26 -0.55 8.25 8.62 3khhA1 ILE 180 HA -0.02 0.03 0.13 -0.75 4.18 3.56 3khhA1 ILE 180 HB -0.01 0.06 -0.42 -0.04 1.89 1.48 3khhA1 ILE 180 HG12 -0.01 0.02 -0.21 -0.04 1.49 1.25 3khhA1 ILE 180 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.99 3khhA1 ILE 180 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.84 3khhA1 ILE 180 HD13 -0.02 0.04 -0.30 -0.04 0.88 0.55 3khhA1 ALA 181 H -0.01 0.05 -0.39 -0.55 8.40 7.50 3khhA1 ALA 181 HA -0.01 0.07 0.25 -0.75 4.34 3.89 3khhA1 ALA 181 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 3khhA1 ASP 182 H -0.02 0.35 -0.33 -0.55 8.40 7.85 3khhA1 ASP 182 HA -0.02 0.08 0.40 -0.75 4.63 4.34 3khhA1 ASP 182 HB2 -0.02 0.11 0.04 -0.04 2.71 2.80 3khhA1 ASP 182 HB3 -0.02 -0.03 0.10 -0.04 2.70 2.71 3khhA1 VAL 183 H -0.04 0.39 -0.65 -0.55 8.24 7.39 3khhA1 VAL 183 HA -0.12 0.06 0.66 -0.75 4.13 3.97 3khhA1 VAL 183 HB -0.05 0.14 0.03 -0.04 2.12 2.20 3khhA1 VAL 183 HG13 -0.14 0.01 -0.17 -0.04 0.97 0.63 3khhA1 VAL 183 HG23 -0.12 -0.02 -0.13 -0.04 0.95 0.64 3khhA1 PRO 184 HA -0.04 0.00 0.37 -0.51 4.44 4.26 3khhA1 PRO 184 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.19 3khhA1 PRO 184 HB3 -0.05 0.00 0.02 -0.04 2.02 1.95 3khhA1 PRO 184 HG2 -0.13 -0.02 0.09 -0.04 2.03 1.93 3khhA1 PRO 184 HG3 -0.11 0.06 0.02 -0.04 2.03 1.97 3khhA1 PRO 184 HD2 -0.18 0.02 0.16 -0.04 3.68 3.63 3khhA1 PRO 184 HD3 -0.13 0.29 0.22 -0.04 3.65 4.00 3khhA1 GLY 185 H -0.04 0.11 0.11 -0.55 8.43 8.07 3khhA1 GLY 185 HA2 -0.09 -0.05 0.28 -0.51 4.01 3.65 3khhA1 GLY 185 HA3 -0.15 0.14 0.58 -0.51 4.01 4.07 3khhA1 ILE 186 H -0.02 0.40 -0.12 -0.55 8.25 7.96 3khhA1 ILE 186 HA -0.01 0.02 0.91 -0.75 4.18 4.34 3khhA1 ILE 186 HB -0.01 0.28 0.15 -0.04 1.89 2.27 3khhA1 ILE 186 HG12 0.06 0.07 -0.46 -0.04 1.49 1.12 3khhA1 ILE 186 HG13 0.02 0.03 -0.15 -0.04 1.21 1.08 3khhA1 ILE 186 HG23 -0.00 -0.03 -0.19 -0.04 0.93 0.66 3khhA1 ILE 186 HD13 0.05 0.05 -0.19 -0.04 0.88 0.75 3khhA1 GLY 187 H -0.02 0.05 0.04 -0.55 8.43 7.96 3khhA1 GLY 187 HA2 -0.01 0.30 0.74 -0.51 4.01 4.53 3khhA1 GLY 187 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.80 3khhA1 ASN 188 H -0.01 0.18 0.15 -0.55 8.53 8.30 3khhA1 ASN 188 HA -0.01 0.14 0.32 -0.75 4.76 4.46 3khhA1 ASN 188 HB2 -0.01 -0.01 0.10 -0.04 2.88 2.92 3khhA1 ASN 188 HB3 -0.00 0.07 0.06 -0.04 2.79 2.87 3khhA1 ASN 188 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 3khhA1 ASN 188 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 3khhA1 ILE 189 H -0.01 0.05 -0.09 -0.55 8.25 7.65 3khhA1 ILE 189 HA -0.01 0.13 0.38 -0.75 4.18 3.92 3khhA1 ILE 189 HB -0.02 -0.04 0.07 -0.04 1.89 1.86 3khhA1 ILE 189 HG12 -0.01 -0.11 0.07 -0.04 1.49 1.40 3khhA1 ILE 189 HG13 -0.02 0.06 0.03 -0.04 1.21 1.24 3khhA1 ILE 189 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.83 3khhA1 ILE 189 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 3khhA1 THR 190 H -0.01 0.02 -0.21 -0.55 8.28 7.52 3khhA1 THR 190 HA -0.01 0.15 0.44 -0.75 4.39 4.22 3khhA1 THR 190 HB -0.01 -0.05 0.12 -0.04 4.32 4.33 3khhA1 THR 190 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 3khhA1 ALA 191 H -0.01 0.45 -0.14 -0.55 8.40 8.15 3khhA1 ALA 191 HA -0.01 0.06 0.35 -0.75 4.34 3.99 3khhA1 ALA 191 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 3khhA1 GLU 192 H -0.01 0.44 -0.25 -0.55 8.60 8.24 3khhA1 GLU 192 HA -0.01 0.00 0.47 -0.75 4.29 4.01 3khhA1 GLU 192 HB2 -0.01 0.13 0.13 -0.04 2.09 2.30 3khhA1 GLU 192 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 3khhA1 GLU 192 HG2 -0.01 0.47 0.16 -0.04 2.34 2.92 3khhA1 GLU 192 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.26 3khhA1 LYS 193 H -0.01 0.37 -0.15 -0.55 8.42 8.07 3khhA1 LYS 193 HA -0.01 -0.00 0.37 -0.75 4.32 3.92 3khhA1 LYS 193 HB2 -0.01 0.07 0.21 -0.04 1.87 2.10 3khhA1 LYS 193 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 3khhA1 LYS 193 HG2 -0.02 0.12 0.08 -0.04 1.46 1.60 3khhA1 LYS 193 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 3khhA1 LYS 193 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 3khhA1 LYS 193 HD3 -0.01 0.15 0.14 -0.04 1.68 1.91 3khhA1 LYS 193 HE2 -0.02 -0.13 -0.07 -0.04 2.99 2.73 3khhA1 LYS 193 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 3khhA1 LEU 194 H -0.01 0.22 -0.66 -0.55 8.37 7.38 3khhA1 LEU 194 HA -0.01 0.12 0.81 -0.75 4.35 4.51 3khhA1 LEU 194 HB2 -0.01 0.02 0.10 -0.04 1.64 1.72 3khhA1 LEU 194 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 3khhA1 LEU 194 HG -0.01 0.17 -0.15 -0.04 1.64 1.62 3khhA1 LEU 194 HD13 -0.00 -0.04 -0.19 -0.04 0.93 0.66 3khhA1 LEU 194 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 3khhA1 LYS 195 H -0.01 0.88 0.26 -0.55 8.42 9.00 3khhA1 LYS 195 HA -0.00 0.02 0.42 -0.75 4.32 4.00 3khhA1 LYS 195 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 3khhA1 LYS 195 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.70 3khhA1 LYS 195 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.38 3khhA1 LYS 195 HG3 -0.01 0.04 0.06 -0.04 1.46 1.52 3khhA1 LYS 195 HD2 -0.01 -0.09 -0.08 -0.04 1.69 1.48 3khhA1 LYS 195 HD3 -0.01 0.01 -0.23 -0.04 1.68 1.41 3khhA1 LYS 195 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3khhA1 LYS 195 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.86 3khhA1 LYS 196 H -0.01 0.64 -0.05 -0.55 8.42 8.44 3khhA1 LYS 196 HA -0.01 0.03 0.50 -0.75 4.32 4.09 3khhA1 LYS 196 HB2 -0.01 0.08 0.01 -0.04 1.87 1.91 3khhA1 LYS 196 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 3khhA1 LYS 196 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 3khhA1 LYS 196 HG3 -0.01 0.18 0.02 -0.04 1.46 1.62 3khhA1 LYS 196 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3khhA1 LYS 196 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 3khhA1 LYS 196 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 3khhA1 LYS 196 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3khhA1 LEU 197 H -0.01 0.18 -0.51 -0.55 8.37 7.49 3khhA1 LEU 197 HA -0.01 0.14 0.62 -0.75 4.35 4.35 3khhA1 LEU 197 HB2 -0.01 0.19 0.13 -0.04 1.64 1.91 3khhA1 LEU 197 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.67 3khhA1 LEU 197 HG -0.01 -0.05 -0.21 -0.04 1.64 1.33 3khhA1 LEU 197 HD13 -0.01 0.03 0.04 -0.04 0.93 0.94 3khhA1 LEU 197 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3khhA1 GLY 198 H -0.00 0.24 -0.51 -0.55 8.43 7.61 3khhA1 GLY 198 HA2 -0.00 0.01 0.21 -0.51 4.01 3.72 3khhA1 GLY 198 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 3khhA1 ILE 199 H -0.00 0.78 -0.05 -0.55 8.25 8.43 3khhA1 ILE 199 HA -0.00 0.06 0.86 -0.75 4.18 4.35 3khhA1 ILE 199 HB -0.00 -0.03 0.08 -0.04 1.89 1.89 3khhA1 ILE 199 HG12 0.00 -0.03 -0.19 -0.04 1.49 1.23 3khhA1 ILE 199 HG13 -0.00 0.07 -0.36 -0.04 1.21 0.88 3khhA1 ILE 199 HG23 -0.00 -0.04 -0.18 -0.04 0.93 0.67 3khhA1 ILE 199 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 3khhA1 ASN 200 H -0.00 0.10 0.10 -0.55 8.53 8.18 3khhA1 ASN 200 HA -0.00 0.14 0.90 -0.75 4.76 5.04 3khhA1 ASN 200 HB2 -0.00 0.04 0.00 -0.04 2.88 2.88 3khhA1 ASN 200 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 3khhA1 ASN 200 HD21 -0.00 0.05 -0.08 -0.04 7.03 6.96 3khhA1 ASN 200 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.64 3khhA1 LYS 201 H 0.00 -0.04 0.14 -0.55 8.42 7.97 3khhA1 LYS 201 HA 0.00 0.42 0.79 -0.75 4.32 4.78 3khhA1 LYS 201 HB2 0.00 -0.21 0.06 -0.04 1.87 1.68 3khhA1 LYS 201 HB3 0.01 0.16 0.10 -0.04 1.79 2.02 3khhA1 LYS 201 HG2 0.00 -0.18 -0.13 -0.04 1.46 1.12 3khhA1 LYS 201 HG3 0.01 0.16 -0.00 -0.04 1.46 1.58 3khhA1 LYS 201 HD2 0.01 0.10 -0.61 -0.04 1.69 1.14 3khhA1 LYS 201 HD3 0.00 0.29 -0.28 -0.04 1.68 1.66 3khhA1 LYS 201 HE2 0.00 -0.19 -0.30 -0.04 2.99 2.46 3khhA1 LYS 201 HE3 0.00 0.01 -0.11 -0.04 2.99 2.85 3khhA1 LEU 202 H 0.01 0.34 0.13 -0.55 8.37 8.30 3khhA1 LEU 202 HA -0.02 0.09 0.61 -0.75 4.35 4.28 3khhA1 LEU 202 HB2 0.02 0.10 0.25 -0.04 1.64 1.97 3khhA1 LEU 202 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.59 3khhA1 LEU 202 HG -0.04 0.01 -0.05 -0.04 1.64 1.53 3khhA1 LEU 202 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 3khhA1 LEU 202 HD23 -0.11 0.01 0.01 -0.04 0.89 0.76 3khhA1 VAL 203 H 0.01 0.55 0.13 -0.55 8.24 8.38 3khhA1 VAL 203 HA 0.01 0.06 0.30 -0.75 4.13 3.75 3khhA1 VAL 203 HB 0.01 0.13 0.05 -0.04 2.12 2.27 3khhA1 VAL 203 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 3khhA1 VAL 203 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 3khhA1 ASP 204 H 0.01 0.10 -0.52 -0.55 8.40 7.44 3khhA1 ASP 204 HA 0.01 0.06 0.39 -0.75 4.63 4.33 3khhA1 ASP 204 HB2 0.00 0.12 0.05 -0.04 2.71 2.84 3khhA1 ASP 204 HB3 0.00 0.13 0.13 -0.04 2.70 2.93 3khhA1 THR 205 H 0.01 0.58 -0.37 -0.55 8.28 7.96 3khhA1 THR 205 HA 0.02 0.05 0.40 -0.75 4.39 4.10 3khhA1 THR 205 HB 0.03 -0.07 -0.02 -0.04 4.32 4.22 3khhA1 THR 205 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 3khhA1 LEU 206 H 0.02 0.38 -0.27 -0.55 8.37 7.95 3khhA1 LEU 206 HA 0.03 0.06 0.53 -0.75 4.35 4.22 3khhA1 LEU 206 HB2 0.01 0.16 0.07 -0.04 1.64 1.85 3khhA1 LEU 206 HB3 0.02 -0.04 0.02 -0.04 1.64 1.59 3khhA1 LEU 206 HG 0.02 -0.05 -0.06 -0.04 1.64 1.51 3khhA1 LEU 206 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 3khhA1 LEU 206 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3khhA1 SER 207 H 0.02 0.22 -0.34 -0.55 8.46 7.81 3khhA1 SER 207 HA 0.01 0.01 0.42 -0.75 4.49 4.19 3khhA1 SER 207 HB2 0.01 0.09 0.10 -0.04 3.95 4.12 3khhA1 SER 207 HB3 0.01 -0.07 0.04 -0.04 3.93 3.86 3khhA1 ILE 208 H 0.02 0.22 -0.14 -0.55 8.25 7.80 3khhA1 ILE 208 HA 0.02 -0.02 0.32 -0.75 4.18 3.74 3khhA1 ILE 208 HB 0.01 0.06 0.06 -0.04 1.89 1.98 3khhA1 ILE 208 HG12 0.00 0.06 -0.03 -0.04 1.49 1.47 3khhA1 ILE 208 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.11 3khhA1 ILE 208 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 3khhA1 ILE 208 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 3khhA1 GLU 209 H 0.02 0.07 0.15 -0.55 8.60 8.29 3khhA1 GLU 209 HA 0.07 0.19 0.50 -0.75 4.29 4.30 3khhA1 GLU 209 HB2 0.06 -0.08 0.11 -0.04 2.09 2.14 3khhA1 GLU 209 HB3 0.03 0.13 0.13 -0.04 1.99 2.24 3khhA1 GLU 209 HG2 0.02 0.10 0.06 -0.04 2.34 2.48 3khhA1 GLU 209 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 3khhA1 PHE 210 H 0.20 0.17 0.17 -0.55 8.34 8.32 3khhA1 PHE 210 HA 0.01 0.17 0.11 -0.75 4.62 4.15 3khhA1 PHE 210 HB2 0.01 0.11 0.12 -0.04 3.15 3.35 3khhA1 PHE 210 HB3 0.01 -0.03 0.11 -0.04 3.06 3.10 3khhA1 PHE 210 HD2 0.01 0.05 -0.08 -0.04 7.28 7.22 3khhA1 PHE 210 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.24 3khhA1 PHE 210 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 3khhA1 ASP 211 H 0.08 0.11 -0.11 -0.55 8.40 7.93 3khhA1 ASP 211 HA -0.12 0.06 0.38 -0.75 4.63 4.19 3khhA1 ASP 211 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 3khhA1 ASP 211 HB3 -0.00 0.07 -0.03 -0.04 2.70 2.69 3khhA1 LYS 212 H -0.03 0.18 -0.17 -0.55 8.42 7.84 3khhA1 LYS 212 HA -0.05 0.12 0.48 -0.75 4.32 4.12 3khhA1 LYS 212 HB2 -0.02 0.07 0.06 -0.04 1.87 1.93 3khhA1 LYS 212 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 3khhA1 LYS 212 HG2 -0.01 0.17 0.02 -0.04 1.46 1.60 3khhA1 LYS 212 HG3 -0.02 0.07 -0.22 -0.04 1.46 1.25 3khhA1 LYS 212 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3khhA1 LYS 212 HD3 0.00 -0.11 0.04 -0.04 1.68 1.57 3khhA1 LYS 212 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 3khhA1 LYS 212 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.97 3khhA1 LEU 213 H -0.11 0.24 -0.36 -0.55 8.37 7.59 3khhA1 LEU 213 HA -0.07 0.14 0.48 -0.75 4.35 4.13 3khhA1 LEU 213 HB2 -0.05 0.07 -0.10 -0.04 1.64 1.52 3khhA1 LEU 213 HB3 -0.18 0.07 -0.02 -0.04 1.64 1.46 3khhA1 LEU 213 HG -0.09 -0.09 -0.21 -0.04 1.64 1.21 3khhA1 LEU 213 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 3khhA1 LEU 213 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 3khhA1 LYS 214 H -0.38 0.60 -0.06 -0.55 8.42 8.03 3khhA1 LYS 214 HA -0.28 0.02 0.20 -0.75 4.32 3.51 3khhA1 LYS 214 HB2 -0.73 0.03 0.05 -0.04 1.87 1.18 3khhA1 LYS 214 HB3 -0.27 0.13 0.17 -0.04 1.79 1.78 3khhA1 LYS 214 HG2 -0.12 -0.12 -0.21 -0.04 1.46 0.98 3khhA1 LYS 214 HG3 -0.13 -0.08 -0.02 -0.04 1.46 1.19 3khhA1 LYS 214 HD2 -0.07 0.10 -0.03 -0.04 1.69 1.65 3khhA1 LYS 214 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.51 3khhA1 LYS 214 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3khhA1 LYS 214 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 3khhA1 GLY 215 H -0.12 0.65 -0.18 -0.55 8.43 8.24 3khhA1 GLY 215 HA2 -0.06 -0.01 0.50 -0.51 4.01 3.94 3khhA1 GLY 215 HA3 -0.05 0.03 0.35 -0.51 4.01 3.83 3khhA1 MET 216 H -0.06 0.13 -0.20 -0.55 8.47 7.79 3khhA1 MET 216 HA -0.03 0.03 0.47 -0.75 4.52 4.23 3khhA1 MET 216 HB2 -0.05 0.33 -0.31 -0.04 2.15 2.08 3khhA1 MET 216 HB3 -0.05 0.03 -0.05 -0.04 2.03 1.92 3khhA1 MET 216 HG2 -0.03 0.04 0.01 -0.04 2.63 2.61 3khhA1 MET 216 HG3 -0.03 -0.08 -0.02 -0.04 2.56 2.39 3khhA1 MET 216 HE3 -0.02 0.04 0.10 -0.04 2.10 2.17 3khhA1 ILE 217 H -0.06 0.42 0.17 -0.55 8.25 8.23 3khhA1 ILE 217 HA -0.03 0.18 0.91 -0.75 4.18 4.48 3khhA1 ILE 217 HB -0.02 -0.10 0.13 -0.04 1.89 1.86 3khhA1 ILE 217 HG12 -0.04 0.14 -0.05 -0.04 1.49 1.50 3khhA1 ILE 217 HG13 -0.05 0.09 -0.18 -0.04 1.21 1.03 3khhA1 ILE 217 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 3khhA1 ILE 217 HD13 0.00 -0.04 -0.25 -0.04 0.88 0.55 3khhA1 GLY 218 H -0.07 0.28 0.26 -0.55 8.43 8.37 3khhA1 GLY 218 HA2 -0.05 0.08 0.46 -0.51 4.01 4.00 3khhA1 GLY 218 HA3 -0.03 0.08 0.66 -0.51 4.01 4.21 3khhA1 GLU 219 H -0.03 0.18 0.18 -0.55 8.60 8.39 3khhA1 GLU 219 HA -0.04 0.08 0.49 -0.75 4.29 4.07 3khhA1 GLU 219 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 3khhA1 GLU 219 HB3 0.04 0.00 0.11 -0.04 1.99 2.10 3khhA1 GLU 219 HG2 0.17 0.01 -0.05 -0.04 2.34 2.42 3khhA1 GLU 219 HG3 0.23 0.00 0.06 -0.04 2.34 2.59 3khhA1 ALA 220 H 0.02 0.09 -0.08 -0.55 8.40 7.88 3khhA1 ALA 220 HA 0.07 0.09 0.35 -0.75 4.34 4.11 3khhA1 ALA 220 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 3khhA1 LYS 221 H 0.00 0.18 -0.09 -0.55 8.42 7.96 3khhA1 LYS 221 HA 0.08 0.04 0.42 -0.75 4.32 4.10 3khhA1 LYS 221 HB2 -0.01 0.26 0.13 -0.04 1.87 2.21 3khhA1 LYS 221 HB3 0.03 0.02 -0.08 -0.04 1.79 1.72 3khhA1 LYS 221 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 3khhA1 LYS 221 HG3 -0.10 -0.09 0.04 -0.04 1.46 1.28 3khhA1 LYS 221 HD2 -0.04 0.02 0.10 -0.04 1.69 1.73 3khhA1 LYS 221 HD3 -0.02 -0.01 0.08 -0.04 1.68 1.69 3khhA1 LYS 221 HE2 -0.05 0.21 0.16 -0.04 2.99 3.28 3khhA1 LYS 221 HE3 -0.11 -0.05 0.08 -0.04 2.99 2.87 3khhA1 ALA 222 H 0.03 0.39 -0.46 -0.55 8.40 7.80 3khhA1 ALA 222 HA 0.05 0.07 0.34 -0.75 4.34 4.05 3khhA1 ALA 222 HB3 -0.11 0.03 -0.05 -0.04 1.41 1.24 3khhA1 LYS 223 H 0.23 0.62 0.03 -0.55 8.42 8.74 3khhA1 LYS 223 HA 0.22 0.00 0.40 -0.75 4.32 4.19 3khhA1 LYS 223 HB2 0.17 0.12 0.16 -0.04 1.87 2.28 3khhA1 LYS 223 HB3 0.13 -0.04 -0.01 -0.04 1.79 1.83 3khhA1 LYS 223 HG2 0.08 -0.03 0.04 -0.04 1.46 1.51 3khhA1 LYS 223 HG3 0.40 0.05 0.11 -0.04 1.46 1.97 3khhA1 LYS 223 HD2 0.12 -0.01 -0.06 -0.04 1.69 1.70 3khhA1 LYS 223 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.69 3khhA1 LYS 223 HE2 0.19 -0.02 -0.00 -0.04 2.99 3.11 3khhA1 LYS 223 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 3khhA1 TYR 224 H 0.24 0.47 -0.44 -0.55 8.29 8.01 3khhA1 TYR 224 HA 0.10 -0.04 0.32 -0.75 4.56 4.18 3khhA1 TYR 224 HB2 0.04 -0.01 0.04 -0.04 3.06 3.09 3khhA1 TYR 224 HB3 0.01 0.10 0.16 -0.04 2.98 3.21 3khhA1 TYR 224 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 3khhA1 TYR 224 HE2 -0.24 0.02 -0.09 -0.04 6.85 6.50 3khhA1 LEU 225 H 0.11 0.63 -0.07 -0.55 8.37 8.48 3khhA1 LEU 225 HA -0.28 0.01 0.45 -0.75 4.35 3.77 3khhA1 LEU 225 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 3khhA1 LEU 225 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.53 3khhA1 LEU 225 HG 0.17 0.04 0.01 -0.04 1.64 1.82 3khhA1 LEU 225 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 3khhA1 LEU 225 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 3khhA1 ILE 226 H 0.06 0.65 -0.11 -0.55 8.25 8.30 3khhA1 ILE 226 HA 0.03 0.05 0.38 -0.75 4.18 3.88 3khhA1 ILE 226 HB 0.09 0.05 0.13 -0.04 1.89 2.12 3khhA1 ILE 226 HG12 0.16 0.27 -0.00 -0.04 1.49 1.87 3khhA1 ILE 226 HG13 0.24 -0.09 -0.09 -0.04 1.21 1.23 3khhA1 ILE 226 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 3khhA1 ILE 226 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 3khhA1 SER 227 H 0.05 0.68 -0.12 -0.55 8.46 8.52 3khhA1 SER 227 HA 0.05 0.00 0.27 -0.75 4.49 4.06 3khhA1 SER 227 HB2 0.11 0.16 0.08 -0.04 3.95 4.25 3khhA1 SER 227 HB3 0.12 0.16 0.06 -0.04 3.93 4.23 3khhA1 LEU 228 H -0.12 0.39 -0.45 -0.55 8.37 7.64 3khhA1 LEU 228 HA 0.03 -0.06 0.50 -0.75 4.35 4.06 3khhA1 LEU 228 HB2 -0.25 0.19 0.14 -0.04 1.64 1.68 3khhA1 LEU 228 HB3 -0.17 -0.05 -0.02 -0.04 1.64 1.36 3khhA1 LEU 228 HG -0.66 0.14 0.04 -0.04 1.64 1.12 3khhA1 LEU 228 HD13 -0.97 -0.01 -0.08 -0.04 0.93 -0.17 3khhA1 LEU 228 HD23 -0.57 -0.05 -0.02 -0.04 0.89 0.20 3khhA1 ALA 229 H -0.02 0.55 -0.08 -0.55 8.40 8.30 3khhA1 ALA 229 HA 0.04 0.00 0.42 -0.75 4.34 4.04 3khhA1 ALA 229 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 3khhA1 ARG 230 H 0.02 0.66 -0.08 -0.55 8.46 8.50 3khhA1 ARG 230 HA 0.02 0.06 0.44 -0.75 4.34 4.10 3khhA1 ARG 230 HB2 0.02 0.03 0.02 -0.04 1.90 1.93 3khhA1 ARG 230 HB3 0.03 -0.03 -0.03 -0.04 1.80 1.72 3khhA1 ARG 230 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 3khhA1 ARG 230 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 3khhA1 ARG 230 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.06 3khhA1 ARG 230 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 3khhA1 ASP 231 H 0.05 0.16 -0.91 -0.55 8.40 7.15 3khhA1 ASP 231 HA 0.07 0.03 0.26 -0.75 4.63 4.24 3khhA1 ASP 231 HB2 0.01 0.05 -0.32 -0.04 2.71 2.41 3khhA1 ASP 231 HB3 0.01 0.10 0.19 -0.04 2.70 2.96 3khhA1 GLU 232 H 0.07 0.56 -0.05 -0.55 8.60 8.64 3khhA1 GLU 232 HA 0.03 0.22 0.74 -0.75 4.29 4.53 3khhA1 GLU 232 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.04 3khhA1 GLU 232 HB3 0.02 -0.06 0.09 -0.04 1.99 1.99 3khhA1 GLU 232 HG2 0.01 0.02 -0.08 -0.04 2.34 2.24 3khhA1 GLU 232 HG3 0.02 0.18 -0.29 -0.04 2.34 2.21 3khhA1 TYR 233 H 0.19 0.13 -0.21 -0.55 8.29 7.85 3khhA1 TYR 233 HA 0.01 -0.00 0.24 -0.75 4.56 4.05 3khhA1 TYR 233 HB2 -0.03 0.04 -0.22 -0.04 3.06 2.81 3khhA1 TYR 233 HB3 0.05 -0.04 0.04 -0.04 2.98 2.99 3khhA1 TYR 233 HD2 0.01 -0.00 -0.09 -0.04 7.15 7.03 3khhA1 TYR 233 HE2 0.09 -0.06 -0.03 -0.04 6.85 6.81 3khhA1 ASN 234 H -0.37 0.13 0.09 -0.55 8.53 7.83 3khhA1 ASN 234 HA -0.14 0.17 0.75 -0.75 4.76 4.79 3khhA1 ASN 234 HB2 -0.06 0.21 -0.12 -0.04 2.88 2.86 3khhA1 ASN 234 HB3 -0.10 -0.03 0.18 -0.04 2.79 2.79 3khhA1 ASN 234 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.93 3khhA1 ASN 234 HD22 -0.06 -0.04 0.09 -0.04 7.74 7.69 3khhA1 GLU 235 H -0.77 0.06 -0.08 -0.55 8.60 7.26 3khhA1 GLU 235 HA -0.21 0.23 0.81 -0.75 4.29 4.37 3khhA1 GLU 235 HB2 -0.46 -0.13 0.08 -0.04 2.09 1.55 3khhA1 GLU 235 HB3 -0.12 0.12 -0.03 -0.04 1.99 1.91 3khhA1 GLU 235 HG2 -0.55 -0.10 -0.08 -0.04 2.34 1.57 3khhA1 GLU 235 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 3khhA1 PRO 236 HA -0.03 0.03 0.35 -0.51 4.44 4.27 3khhA1 PRO 236 HB2 -0.02 0.07 -0.14 -0.04 2.28 2.14 3khhA1 PRO 236 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 3khhA1 PRO 236 HG2 -0.03 -0.00 -0.03 -0.04 2.03 1.93 3khhA1 PRO 236 HG3 -0.03 0.06 0.04 -0.04 2.03 2.05 3khhA1 PRO 236 HD2 -0.08 0.03 0.22 -0.04 3.68 3.81 3khhA1 PRO 236 HD3 -0.08 0.31 0.27 -0.04 3.65 4.11 3khhA1 ILE 237 H 0.00 0.12 0.06 -0.55 8.25 7.88 3khhA1 ILE 237 HA -0.01 0.07 0.49 -0.75 4.18 3.97 3khhA1 ILE 237 HB 0.04 -0.01 0.07 -0.04 1.89 1.95 3khhA1 ILE 237 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.47 3khhA1 ILE 237 HG13 0.08 -0.03 -0.22 -0.04 1.21 1.00 3khhA1 ILE 237 HG23 0.09 0.03 -0.44 -0.04 0.93 0.57 3khhA1 ILE 237 HD13 0.05 0.01 -0.20 -0.04 0.88 0.70 3khhA1 ARG 238 H 0.00 0.20 0.06 -0.55 8.46 8.17 3khhA1 ARG 238 HA 0.02 0.23 1.04 -0.75 4.34 4.88 3khhA1 ARG 238 HB2 0.01 0.06 -0.00 -0.04 1.90 1.93 3khhA1 ARG 238 HB3 0.00 -0.01 -0.18 -0.04 1.80 1.57 3khhA1 ARG 238 HG2 -0.01 0.07 -0.08 -0.04 1.67 1.62 3khhA1 ARG 238 HG3 0.01 -0.02 -0.14 -0.04 1.67 1.47 3khhA1 ARG 238 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.08 3khhA1 ARG 238 HD3 0.01 0.04 -0.09 -0.04 3.22 3.14 3khhA1 THR 239 H 0.03 0.12 0.11 -0.55 8.28 7.99 3khhA1 THR 239 HA 0.04 0.08 0.61 -0.75 4.39 4.37 3khhA1 THR 239 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 3khhA1 THR 239 HG23 0.03 0.05 -0.02 -0.04 1.22 1.25 3khhA1 ARG 240 H 0.05 0.09 0.28 -0.55 8.46 8.32 3khhA1 ARG 240 HA 0.04 0.08 0.72 -0.75 4.34 4.42 3khhA1 ARG 240 HB2 0.05 -0.01 0.06 -0.04 1.90 1.97 3khhA1 ARG 240 HB3 0.04 -0.01 0.04 -0.04 1.80 1.84 3khhA1 ARG 240 HG2 0.06 -0.09 0.12 -0.04 1.67 1.72 3khhA1 ARG 240 HG3 0.07 0.30 0.02 -0.04 1.67 2.02 3khhA1 ARG 240 HD2 0.03 0.02 -0.11 -0.04 3.22 3.12 3khhA1 ARG 240 HD3 0.05 -0.05 -0.08 -0.04 3.22 3.10 3khhA1 VAL 241 H 0.04 0.20 0.13 -0.55 8.24 8.06 3khhA1 VAL 241 HA 0.05 0.18 0.88 -0.75 4.13 4.48 3khhA1 VAL 241 HB 0.06 0.05 0.05 -0.04 2.12 2.24 3khhA1 VAL 241 HG13 0.04 0.02 -0.19 -0.04 0.97 0.79 3khhA1 VAL 241 HG23 0.06 0.00 -0.06 -0.04 0.95 0.91 3khhA1 ARG 242 H 0.06 0.16 0.09 -0.55 8.46 8.21 3khhA1 ARG 242 HA 0.10 -0.02 0.49 -0.75 4.34 4.15 3khhA1 ARG 242 HB2 0.06 0.02 0.13 -0.04 1.90 2.07 3khhA1 ARG 242 HB3 0.07 0.04 0.12 -0.04 1.80 1.99 3khhA1 ARG 242 HG2 0.06 0.06 -0.02 -0.04 1.67 1.73 3khhA1 ARG 242 HG3 0.21 -0.05 -0.18 -0.04 1.67 1.61 3khhA1 ARG 242 HD2 0.12 0.31 0.14 -0.04 3.22 3.74 3khhA1 ARG 242 HD3 0.11 -0.17 0.17 -0.04 3.22 3.29 3khhA1 LYS 243 H 0.11 0.08 0.26 -0.55 8.42 8.31 3khhA1 LYS 243 HA 0.11 0.21 0.96 -0.75 4.32 4.85 3khhA1 LYS 243 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 3khhA1 LYS 243 HB3 -0.04 -0.07 0.12 -0.04 1.79 1.75 3khhA1 LYS 243 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 3khhA1 LYS 243 HG3 0.04 0.24 -0.06 -0.04 1.46 1.63 3khhA1 LYS 243 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 3khhA1 LYS 243 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.60 3khhA1 LYS 243 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3khhA1 LYS 243 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 3khhA1 SER 244 H 0.18 0.15 0.14 -0.55 8.46 8.38 3khhA1 SER 244 HA 0.12 0.28 0.60 -0.75 4.49 4.75 3khhA1 SER 244 HB2 0.03 0.04 -0.03 -0.04 3.95 3.95 3khhA1 SER 244 HB3 -0.04 0.05 -0.22 -0.04 3.93 3.67 3khhA1 ILE 245 H 0.32 0.58 0.30 -0.55 8.25 8.90 3khhA1 ILE 245 HA 0.15 0.14 0.93 -0.75 4.18 4.65 3khhA1 ILE 245 HB 0.25 -0.01 0.12 -0.04 1.89 2.20 3khhA1 ILE 245 HG12 0.36 -0.18 -0.44 -0.04 1.49 1.19 3khhA1 ILE 245 HG13 -0.01 0.04 -0.12 -0.04 1.21 1.09 3khhA1 ILE 245 HG23 0.10 0.01 -0.05 -0.04 0.93 0.94 3khhA1 ILE 245 HD13 0.01 0.03 -0.11 -0.04 0.88 0.77 3khhA1 GLY 246 H 0.11 0.24 0.22 -0.55 8.43 8.46 3khhA1 GLY 246 HA2 0.13 0.23 1.01 -0.51 4.01 4.87 3khhA1 GLY 246 HA3 0.07 -0.03 0.42 -0.51 4.01 3.96 3khhA1 ARG 247 H 0.06 0.59 0.38 -0.55 8.46 8.95 3khhA1 ARG 247 HA 0.07 0.06 0.74 -0.75 4.34 4.46 3khhA1 ARG 247 HB2 0.12 0.08 -0.25 -0.04 1.90 1.80 3khhA1 ARG 247 HB3 0.11 0.04 0.10 -0.04 1.80 2.01 3khhA1 ARG 247 HG2 0.10 -0.00 -0.04 -0.04 1.67 1.69 3khhA1 ARG 247 HG3 0.08 0.02 -0.19 -0.04 1.67 1.53 3khhA1 ARG 247 HD2 0.08 -0.03 0.11 -0.04 3.22 3.34 3khhA1 ARG 247 HD3 0.09 0.02 -0.01 -0.04 3.22 3.29 3khhA1 ILE 248 H 0.05 0.23 0.18 -0.55 8.25 8.17 3khhA1 ILE 248 HA 0.03 0.21 0.95 -0.75 4.18 4.62 3khhA1 ILE 248 HB 0.03 -0.03 0.02 -0.04 1.89 1.86 3khhA1 ILE 248 HG12 0.01 0.02 -0.19 -0.04 1.49 1.28 3khhA1 ILE 248 HG13 0.02 -0.07 -0.44 -0.04 1.21 0.68 3khhA1 ILE 248 HG23 0.01 0.00 -0.33 -0.04 0.93 0.57 3khhA1 ILE 248 HD13 0.00 -0.00 -0.18 -0.04 0.88 0.66 3khhA1 VAL 249 H 0.04 0.73 0.32 -0.55 8.24 8.79 3khhA1 VAL 249 HA 0.07 0.17 1.01 -0.75 4.13 4.63 3khhA1 VAL 249 HB 0.13 0.04 0.09 -0.04 2.12 2.34 3khhA1 VAL 249 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 3khhA1 VAL 249 HG23 0.16 0.02 -0.07 -0.04 0.95 1.02 3khhA1 THR 250 H 0.07 0.15 0.16 -0.55 8.28 8.11 3khhA1 THR 250 HA -0.04 0.13 0.95 -0.75 4.39 4.67 3khhA1 THR 250 HB 0.07 -0.03 0.10 -0.04 4.32 4.42 3khhA1 THR 250 HG23 -0.01 0.09 -0.05 -0.04 1.22 1.21 3khhA1 MET 251 H -0.18 0.63 0.33 -0.55 8.47 8.70 3khhA1 MET 251 HA -0.75 0.05 0.65 -0.75 4.52 3.72 3khhA1 MET 251 HB2 -0.32 0.16 0.04 -0.04 2.15 1.99 3khhA1 MET 251 HB3 -0.59 -0.05 0.08 -0.04 2.03 1.44 3khhA1 MET 251 HG2 -2.05 -0.04 -0.01 -0.04 2.63 0.49 3khhA1 MET 251 HG3 -0.48 -0.02 -0.08 -0.04 2.56 1.93 3khhA1 MET 251 HE3 -0.13 -0.01 -0.42 -0.04 2.10 1.50 3khhA1 LYS 252 H -0.08 0.08 0.16 -0.55 8.42 8.03 3khhA1 LYS 252 HA 0.03 0.09 0.50 -0.75 4.32 4.18 3khhA1 LYS 252 HB2 0.07 -0.07 0.16 -0.04 1.87 1.99 3khhA1 LYS 252 HB3 0.05 0.02 0.04 -0.04 1.79 1.85 3khhA1 LYS 252 HG2 0.23 -0.01 0.12 -0.04 1.46 1.75 3khhA1 LYS 252 HG3 0.16 -0.01 0.08 -0.04 1.46 1.65 3khhA1 LYS 252 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 3khhA1 LYS 252 HD3 0.08 0.04 0.04 -0.04 1.68 1.79 3khhA1 LYS 252 HE2 0.09 0.01 0.03 -0.04 2.99 3.07 3khhA1 LYS 252 HE3 0.07 -0.02 0.03 -0.04 2.99 3.03 3khhA1 ARG 253 H -0.06 0.10 0.02 -0.55 8.46 7.97 3khhA1 ARG 253 HA -0.03 0.21 0.67 -0.75 4.34 4.44 3khhA1 ARG 253 HB2 -0.02 0.08 0.08 -0.04 1.90 2.00 3khhA1 ARG 253 HB3 -0.01 0.07 0.09 -0.04 1.80 1.91 3khhA1 ARG 253 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 3khhA1 ARG 253 HG3 0.01 -0.13 -0.09 -0.04 1.67 1.42 3khhA1 ARG 253 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.08 3khhA1 ARG 253 HD3 -0.01 0.20 -0.12 -0.04 3.22 3.25 3khhA1 ASN 254 H -0.04 0.10 0.11 -0.55 8.53 8.15 3khhA1 ASN 254 HA -0.07 0.36 0.57 -0.75 4.76 4.86 3khhA1 ASN 254 HB2 -0.03 -0.03 0.04 -0.04 2.88 2.81 3khhA1 ASN 254 HB3 -0.04 -0.10 -0.12 -0.04 2.79 2.49 3khhA1 ASN 254 HD21 -0.03 0.08 0.03 -0.04 7.03 7.07 3khhA1 ASN 254 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 3khhA1 SER 255 H -0.05 0.49 0.40 -0.55 8.46 8.75 3khhA1 SER 255 HA -0.02 0.12 0.71 -0.75 4.49 4.54 3khhA1 SER 255 HB2 -0.03 0.18 -0.21 -0.04 3.95 3.85 3khhA1 SER 255 HB3 -0.05 0.09 -0.04 -0.04 3.93 3.89 3khhA1 ARG 256 H -0.02 0.09 0.21 -0.55 8.46 8.19 3khhA1 ARG 256 HA -0.02 0.21 0.63 -0.75 4.34 4.40 3khhA1 ARG 256 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.83 3khhA1 ARG 256 HB3 -0.01 0.08 0.17 -0.04 1.80 2.00 3khhA1 ARG 256 HG2 -0.02 0.17 0.05 -0.04 1.67 1.83 3khhA1 ARG 256 HG3 -0.02 -0.19 -0.32 -0.04 1.67 1.11 3khhA1 ARG 256 HD2 -0.01 0.11 -0.46 -0.04 3.22 2.82 3khhA1 ARG 256 HD3 -0.01 -0.08 -0.10 -0.04 3.22 2.99 3khhA1 ASN 257 H -0.01 0.02 0.14 -0.55 8.53 8.13 3khhA1 ASN 257 HA -0.00 0.18 0.77 -0.75 4.76 4.95 3khhA1 ASN 257 HB2 0.00 0.08 0.14 -0.04 2.88 3.06 3khhA1 ASN 257 HB3 0.01 -0.01 0.20 -0.04 2.79 2.94 3khhA1 ASN 257 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 3khhA1 ASN 257 HD22 0.00 0.06 0.04 -0.04 7.74 7.81 3khhA1 LEU 258 H -0.00 0.28 0.19 -0.55 8.37 8.30 3khhA1 LEU 258 HA -0.02 0.10 0.31 -0.75 4.35 3.99 3khhA1 LEU 258 HB2 -0.00 0.12 0.14 -0.04 1.64 1.86 3khhA1 LEU 258 HB3 0.01 -0.04 0.14 -0.04 1.64 1.70 3khhA1 LEU 258 HG -0.01 -0.05 -0.11 -0.04 1.64 1.44 3khhA1 LEU 258 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 3khhA1 LEU 258 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 3khhA1 GLU 259 H 0.01 0.11 -0.08 -0.55 8.60 8.09 3khhA1 GLU 259 HA 0.00 0.10 0.40 -0.75 4.29 4.04 3khhA1 GLU 259 HB2 0.02 -0.03 0.05 -0.04 2.09 2.08 3khhA1 GLU 259 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 3khhA1 GLU 259 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 3khhA1 GLU 259 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 3khhA1 GLU 260 H 0.02 0.03 -0.32 -0.55 8.60 7.77 3khhA1 GLU 260 HA 0.05 0.11 0.57 -0.75 4.29 4.27 3khhA1 GLU 260 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 3khhA1 GLU 260 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 3khhA1 GLU 260 HG2 0.04 0.04 -0.17 -0.04 2.34 2.21 3khhA1 GLU 260 HG3 0.12 0.00 0.04 -0.04 2.34 2.46 3khhA1 ILE 261 H 0.01 0.34 -0.20 -0.55 8.25 7.86 3khhA1 ILE 261 HA 0.13 0.08 0.47 -0.75 4.18 4.10 3khhA1 ILE 261 HB -0.03 0.05 0.03 -0.04 1.89 1.90 3khhA1 ILE 261 HG12 -0.06 0.02 -0.12 -0.04 1.49 1.29 3khhA1 ILE 261 HG13 -0.01 -0.00 -0.10 -0.04 1.21 1.05 3khhA1 ILE 261 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 3khhA1 ILE 261 HD13 -0.03 -0.01 -0.38 -0.04 0.88 0.41 3khhA1 LYS 262 H -0.08 0.70 0.06 -0.55 8.42 8.54 3khhA1 LYS 262 HA -0.44 -0.05 0.30 -0.75 4.32 3.38 3khhA1 LYS 262 HB2 -0.13 0.13 0.12 -0.04 1.87 1.95 3khhA1 LYS 262 HB3 -0.48 -0.04 -0.06 -0.04 1.79 1.17 3khhA1 LYS 262 HG2 -0.25 -0.06 0.03 -0.04 1.46 1.14 3khhA1 LYS 262 HG3 -0.09 0.12 -0.01 -0.04 1.46 1.44 3khhA1 LYS 262 HD2 0.07 0.02 -0.02 -0.04 1.69 1.72 3khhA1 LYS 262 HD3 0.23 -0.02 -0.03 -0.04 1.68 1.83 3khhA1 LYS 262 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.00 3khhA1 LYS 262 HE3 0.03 -0.05 -0.12 -0.04 2.99 2.81 3khhA1 PRO 263 HA -0.04 0.00 0.37 -0.51 4.44 4.26 3khhA1 PRO 263 HB2 -0.38 0.06 -0.00 -0.04 2.28 1.92 3khhA1 PRO 263 HB3 -0.12 -0.00 0.06 -0.04 2.02 1.92 3khhA1 PRO 263 HG2 -0.07 0.08 0.05 -0.04 2.03 2.05 3khhA1 PRO 263 HG3 -0.02 -0.01 0.04 -0.04 2.03 1.99 3khhA1 PRO 263 HD2 -0.00 0.28 -0.65 -0.04 3.68 3.27 3khhA1 PRO 263 HD3 -0.07 0.18 -0.06 -0.04 3.65 3.65 3khhA1 TYR 264 H 0.06 0.47 -0.14 -0.55 8.29 8.12 3khhA1 TYR 264 HA -0.01 0.04 0.47 -0.75 4.56 4.30 3khhA1 TYR 264 HB2 -0.06 0.12 0.10 -0.04 3.06 3.18 3khhA1 TYR 264 HB3 -0.02 -0.02 -0.04 -0.04 2.98 2.86 3khhA1 TYR 264 HD2 -0.02 0.09 0.05 -0.04 7.15 7.23 3khhA1 TYR 264 HE2 -0.00 0.10 0.09 -0.04 6.85 6.99 3khhA1 LEU 265 H -0.06 0.44 -0.16 -0.55 8.37 8.04 3khhA1 LEU 265 HA -0.00 0.03 0.36 -0.75 4.35 3.98 3khhA1 LEU 265 HB2 -0.10 -0.00 -0.03 -0.04 1.64 1.46 3khhA1 LEU 265 HB3 -0.37 0.14 0.08 -0.04 1.64 1.46 3khhA1 LEU 265 HG -0.03 -0.02 -0.25 -0.04 1.64 1.30 3khhA1 LEU 265 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 3khhA1 LEU 265 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.60 3khhA1 PHE 266 H -0.29 0.65 -0.07 -0.55 8.34 8.08 3khhA1 PHE 266 HA -0.34 -0.01 0.43 -0.75 4.62 3.95 3khhA1 PHE 266 HB2 -0.00 0.13 0.10 -0.04 3.15 3.33 3khhA1 PHE 266 HB3 -0.01 -0.06 0.03 -0.04 3.06 2.97 3khhA1 PHE 266 HD2 -0.16 -0.03 -0.09 -0.04 7.28 6.97 3khhA1 PHE 266 HE2 0.05 0.05 -0.03 -0.04 7.38 7.41 3khhA1 PHE 266 HZ 0.11 -0.01 -0.03 -0.04 7.32 7.35 3khhA1 ARG 267 H 0.07 0.51 -0.25 -0.55 8.46 8.24 3khhA1 ARG 267 HA 0.08 -0.02 0.44 -0.75 4.34 4.08 3khhA1 ARG 267 HB2 0.01 0.17 0.21 -0.04 1.90 2.25 3khhA1 ARG 267 HB3 0.07 0.09 0.05 -0.04 1.80 1.96 3khhA1 ARG 267 HG2 0.04 -0.06 0.08 -0.04 1.67 1.69 3khhA1 ARG 267 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 3khhA1 ARG 267 HD2 0.06 0.00 -0.15 -0.04 3.22 3.09 3khhA1 ARG 267 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 3khhA1 ALA 268 H 0.07 0.46 -0.28 -0.55 8.40 8.11 3khhA1 ALA 268 HA 0.10 -0.01 0.34 -0.75 4.34 4.00 3khhA1 ALA 268 HB3 0.06 0.06 0.08 -0.04 1.41 1.57 3khhA1 ILE 269 H 0.08 0.43 -0.22 -0.55 8.25 7.99 3khhA1 ILE 269 HA 0.33 0.01 0.36 -0.75 4.18 4.12 3khhA1 ILE 269 HB -0.15 0.09 0.16 -0.04 1.89 1.95 3khhA1 ILE 269 HG12 0.18 -0.04 -0.09 -0.04 1.49 1.50 3khhA1 ILE 269 HG13 0.07 0.07 -0.03 -0.04 1.21 1.29 3khhA1 ILE 269 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.82 3khhA1 ILE 269 HD13 -0.06 -0.03 -0.20 -0.04 0.88 0.55 3khhA1 GLU 270 H 0.10 0.71 0.02 -0.55 8.60 8.88 3khhA1 GLU 270 HA 0.17 -0.03 0.37 -0.75 4.29 4.05 3khhA1 GLU 270 HB2 0.10 0.12 0.17 -0.04 2.09 2.44 3khhA1 GLU 270 HB3 0.10 -0.03 0.00 -0.04 1.99 2.02 3khhA1 GLU 270 HG2 0.18 0.10 0.05 -0.04 2.34 2.64 3khhA1 GLU 270 HG3 0.12 -0.01 -0.00 -0.04 2.34 2.41 3khhA1 GLU 271 H 0.13 0.58 -0.21 -0.55 8.60 8.55 3khhA1 GLU 271 HA 0.14 0.01 0.35 -0.75 4.29 4.04 3khhA1 GLU 271 HB2 0.11 0.07 0.08 -0.04 2.09 2.31 3khhA1 GLU 271 HB3 0.10 -0.05 0.04 -0.04 1.99 2.04 3khhA1 GLU 271 HG2 0.04 -0.07 0.01 -0.04 2.34 2.28 3khhA1 GLU 271 HG3 0.07 0.31 0.12 -0.04 2.34 2.80 3khhA1 SER 272 H 0.22 0.57 -0.13 -0.55 8.46 8.59 3khhA1 SER 272 HA 0.18 0.07 0.59 -0.75 4.49 4.58 3khhA1 SER 272 HB2 0.38 -0.00 -0.13 -0.04 3.95 4.16 3khhA1 SER 272 HB3 0.21 -0.07 -0.17 -0.04 3.93 3.85 3khhA1 TYR 273 H 0.32 0.82 -0.03 -0.55 8.29 8.85 3khhA1 TYR 273 HA -0.16 0.04 0.54 -0.75 4.56 4.22 3khhA1 TYR 273 HB2 0.01 0.14 0.10 -0.04 3.06 3.27 3khhA1 TYR 273 HB3 0.04 -0.00 0.03 -0.04 2.98 3.00 3khhA1 TYR 273 HD2 -0.45 0.01 -0.06 -0.04 7.15 6.61 3khhA1 TYR 273 HE2 -0.22 0.02 -0.05 -0.04 6.85 6.57 3khhA1 TYR 274 H 0.29 0.65 -0.08 -0.55 8.29 8.60 3khhA1 TYR 274 HA 0.05 -0.01 0.54 -0.75 4.56 4.39 3khhA1 TYR 274 HB2 0.07 -0.02 0.12 -0.04 3.06 3.18 3khhA1 TYR 274 HB3 0.06 0.13 0.15 -0.04 2.98 3.27 3khhA1 TYR 274 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 3khhA1 TYR 274 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 3khhA1 LYS 275 H 0.13 0.32 -0.29 -0.55 8.42 8.02 3khhA1 LYS 275 HA -0.17 0.00 0.34 -0.75 4.32 3.74 3khhA1 LYS 275 HB2 0.06 0.13 0.13 -0.04 1.87 2.15 3khhA1 LYS 275 HB3 0.01 -0.06 0.00 -0.04 1.79 1.70 3khhA1 LYS 275 HG2 0.11 -0.07 0.06 -0.04 1.46 1.52 3khhA1 LYS 275 HG3 0.16 0.28 0.14 -0.04 1.46 2.00 3khhA1 LYS 275 HD2 0.07 -0.04 0.04 -0.04 1.69 1.72 3khhA1 LYS 275 HD3 0.09 -0.07 0.03 -0.04 1.68 1.69 3khhA1 LYS 275 HE2 0.12 0.01 -0.07 -0.04 2.99 3.01 3khhA1 LYS 275 HE3 0.11 -0.03 0.02 -0.04 2.99 3.05 3khhA1 LEU 276 H -0.16 0.29 -0.42 -0.55 8.37 7.54 3khhA1 LEU 276 HA -0.26 -0.04 0.29 -0.75 4.35 3.58 3khhA1 LEU 276 HB2 -0.45 0.14 0.14 -0.04 1.64 1.42 3khhA1 LEU 276 HB3 -0.41 0.09 -0.00 -0.04 1.64 1.28 3khhA1 LEU 276 HG -0.25 0.21 0.10 -0.04 1.64 1.66 3khhA1 LEU 276 HD13 -1.12 -0.01 0.06 -0.04 0.93 -0.17 3khhA1 LEU 276 HD23 -0.10 -0.04 -0.08 -0.04 0.89 0.63 3khhA1 ASP 277 H -0.25 0.27 -0.25 -0.55 8.40 7.62 3khhA1 ASP 277 HA -0.21 -0.00 0.33 -0.75 4.63 3.99 3khhA1 ASP 277 HB2 -0.23 0.19 -0.25 -0.04 2.71 2.38 3khhA1 ASP 277 HB3 -0.17 0.05 0.13 -0.04 2.70 2.67 3khhA1 LYS 278 H -0.16 0.10 -0.03 -0.55 8.42 7.78 3khhA1 LYS 278 HA -0.09 -0.05 0.29 -0.75 4.32 3.72 3khhA1 LYS 278 HB2 -0.10 0.43 0.28 -0.04 1.87 2.44 3khhA1 LYS 278 HB3 -0.07 -0.06 0.08 -0.04 1.79 1.69 3khhA1 LYS 278 HG2 -0.05 -0.04 -0.02 -0.04 1.46 1.30 3khhA1 LYS 278 HG3 -0.08 -0.09 -0.26 -0.04 1.46 0.99 3khhA1 LYS 278 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.50 3khhA1 LYS 278 HD3 -0.07 0.11 -0.06 -0.04 1.68 1.62 3khhA1 LYS 278 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3khhA1 LYS 278 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 3khhA1 ARG 279 H -0.24 0.44 -0.78 -0.55 8.46 7.32 3khhA1 ARG 279 HA -0.17 0.07 0.59 -0.75 4.34 4.07 3khhA1 ARG 279 HB2 -0.52 0.21 0.03 -0.04 1.90 1.59 3khhA1 ARG 279 HB3 -0.77 -0.10 -0.16 -0.04 1.80 0.72 3khhA1 ARG 279 HG2 -0.29 -0.04 -0.02 -0.04 1.67 1.28 3khhA1 ARG 279 HG3 -0.24 0.04 -0.03 -0.04 1.67 1.40 3khhA1 ARG 279 HD2 -0.92 -0.08 -0.07 -0.04 3.22 2.12 3khhA1 ARG 279 HD3 -0.25 -0.03 -0.01 -0.04 3.22 2.89 3khhA1 ILE 280 H -0.03 0.16 0.12 -0.55 8.25 7.95 3khhA1 ILE 280 HA -0.07 0.24 0.85 -0.75 4.18 4.44 3khhA1 ILE 280 HB 0.05 -0.09 0.20 -0.04 1.89 2.00 3khhA1 ILE 280 HG12 -0.04 0.10 -0.11 -0.04 1.49 1.40 3khhA1 ILE 280 HG13 0.01 -0.02 0.02 -0.04 1.21 1.17 3khhA1 ILE 280 HG23 0.06 0.01 -0.09 -0.04 0.93 0.87 3khhA1 ILE 280 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 3khhA1 PRO 281 HA 0.34 0.09 0.23 -0.51 4.44 4.59 3khhA1 PRO 281 HB2 0.36 0.13 0.07 -0.04 2.28 2.80 3khhA1 PRO 281 HB3 0.51 -0.03 -0.09 -0.04 2.02 2.37 3khhA1 PRO 281 HG2 0.13 -0.01 0.05 -0.04 2.03 2.16 3khhA1 PRO 281 HG3 -0.24 0.04 0.03 -0.04 2.03 1.82 3khhA1 PRO 281 HD2 -0.04 0.12 0.23 -0.04 3.68 3.95 3khhA1 PRO 281 HD3 -0.21 0.29 0.14 -0.04 3.65 3.83 3khhA1 LYS 282 H 0.10 0.50 0.35 -0.55 8.42 8.83 3khhA1 LYS 282 HA 0.16 0.17 1.05 -0.75 4.32 4.95 3khhA1 LYS 282 HB2 0.07 0.04 0.19 -0.04 1.87 2.13 3khhA1 LYS 282 HB3 0.10 0.06 0.18 -0.04 1.79 2.09 3khhA1 LYS 282 HG2 0.11 -0.04 -0.57 -0.04 1.46 0.92 3khhA1 LYS 282 HG3 0.10 0.04 -0.19 -0.04 1.46 1.38 3khhA1 LYS 282 HD2 0.07 0.08 -0.18 -0.04 1.69 1.61 3khhA1 LYS 282 HD3 0.08 -0.09 -0.19 -0.04 1.68 1.43 3khhA1 LYS 282 HE2 0.05 0.13 -0.17 -0.04 2.99 2.96 3khhA1 LYS 282 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 3khhA1 ALA 283 H 0.12 0.50 0.31 -0.55 8.40 8.79 3khhA1 ALA 283 HA 0.13 0.37 1.27 -0.75 4.34 5.36 3khhA1 ALA 283 HB3 0.07 -0.04 -0.07 -0.04 1.41 1.33 3khhA1 ILE 284 H 0.01 0.65 0.35 -0.55 8.25 8.71 3khhA1 ILE 284 HA -0.10 0.29 0.96 -0.75 4.18 4.58 3khhA1 ILE 284 HB 0.26 0.02 -0.08 -0.04 1.89 2.06 3khhA1 ILE 284 HG12 -0.12 -0.02 -0.29 -0.04 1.49 1.02 3khhA1 ILE 284 HG13 -0.57 0.05 0.01 -0.04 1.21 0.66 3khhA1 ILE 284 HG23 0.23 -0.00 -0.00 -0.04 0.93 1.11 3khhA1 ILE 284 HD13 0.15 -0.03 -0.05 -0.04 0.88 0.91 3khhA1 HIS 285 H -0.07 0.75 0.35 -0.55 8.41 8.89 3khhA1 HIS 285 HA -0.05 0.20 0.97 -0.75 4.63 4.99 3khhA1 HIS 285 HB2 -0.07 -0.03 0.01 -0.04 3.26 3.12 3khhA1 HIS 285 HB3 -0.05 0.03 -0.17 -0.04 3.20 2.97 3khhA1 HIS 285 HD2 -0.04 0.01 -0.37 -0.04 6.97 6.52 3khhA1 HIS 285 HE1 -0.04 0.02 -0.14 -0.04 7.75 7.55 3khhA1 VAL 286 H -0.01 0.79 0.35 -0.55 8.24 8.82 3khhA1 VAL 286 HA -0.03 0.29 1.17 -0.75 4.13 4.80 3khhA1 VAL 286 HB -0.01 0.00 0.18 -0.04 2.12 2.25 3khhA1 VAL 286 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 3khhA1 VAL 286 HG23 -0.02 0.01 0.01 -0.04 0.95 0.90 3khhA1 VAL 287 H -0.01 0.32 0.03 -0.55 8.24 8.04 3khhA1 VAL 287 HA -0.00 0.29 1.20 -0.75 4.13 4.86 3khhA1 VAL 287 HB -0.01 -0.02 -0.35 -0.04 2.12 1.70 3khhA1 VAL 287 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.78 3khhA1 VAL 287 HG23 -0.00 -0.04 -0.19 -0.04 0.95 0.67 3khhA1 ALA 288 H -0.01 0.81 0.36 -0.55 8.40 9.01 3khhA1 ALA 288 HA -0.03 0.30 0.94 -0.75 4.34 4.80 3khhA1 ALA 288 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 3khhA1 VAL 289 H -0.03 0.71 0.26 -0.55 8.24 8.63 3khhA1 VAL 289 HA -0.03 0.31 0.94 -0.75 4.13 4.59 3khhA1 VAL 289 HB -0.04 -0.10 0.18 -0.04 2.12 2.13 3khhA1 VAL 289 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 3khhA1 VAL 289 HG23 -0.03 -0.00 -0.13 -0.04 0.95 0.75 3khhA1 THR 290 H -0.03 0.71 0.18 -0.55 8.28 8.59 3khhA1 THR 290 HA -0.04 0.14 0.66 -0.75 4.39 4.40 3khhA1 THR 290 HB -0.03 -0.07 0.16 -0.04 4.32 4.34 3khhA1 THR 290 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.05 3khhA1 GLU 291 H -0.03 0.55 0.20 -0.55 8.60 8.77 3khhA1 GLU 291 HA -0.04 0.11 0.29 -0.75 4.29 3.90 3khhA1 GLU 291 HB2 -0.03 0.05 0.06 -0.04 2.09 2.13 3khhA1 GLU 291 HB3 -0.03 -0.01 -0.00 -0.04 1.99 1.91 3khhA1 GLU 291 HG2 -0.03 0.05 -0.25 -0.04 2.34 2.07 3khhA1 GLU 291 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.28 3khhA1 ASP 292 H -0.03 0.02 -0.22 -0.55 8.40 7.62 3khhA1 ASP 292 HA -0.03 0.23 0.76 -0.75 4.63 4.83 3khhA1 ASP 292 HB2 -0.03 0.05 0.12 -0.04 2.71 2.82 3khhA1 ASP 292 HB3 -0.02 0.03 0.05 -0.04 2.70 2.72 3khhA1 LEU 293 H -0.04 0.52 -0.46 -0.55 8.37 7.84 3khhA1 LEU 293 HA -0.05 0.10 0.22 -0.75 4.35 3.87 3khhA1 LEU 293 HB2 -0.06 0.21 0.10 -0.04 1.64 1.86 3khhA1 LEU 293 HB3 -0.07 -0.09 0.13 -0.04 1.64 1.57 3khhA1 LEU 293 HG -0.06 0.03 -0.42 -0.04 1.64 1.15 3khhA1 LEU 293 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.69 3khhA1 LEU 293 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.72 3khhA1 ASP 294 H -0.03 -0.08 -0.32 -0.55 8.40 7.42 3khhA1 ASP 294 HA -0.03 0.16 0.68 -0.75 4.63 4.69 3khhA1 ASP 294 HB2 -0.03 0.01 0.00 -0.04 2.71 2.66 3khhA1 ASP 294 HB3 -0.02 -0.06 -0.05 -0.04 2.70 2.52 3khhA1 ILE 295 H -0.03 0.19 0.16 -0.55 8.25 8.02 3khhA1 ILE 295 HA -0.02 0.27 1.00 -0.75 4.18 4.67 3khhA1 ILE 295 HB -0.02 -0.03 0.10 -0.04 1.89 1.90 3khhA1 ILE 295 HG12 -0.03 0.00 -0.12 -0.04 1.49 1.30 3khhA1 ILE 295 HG13 -0.03 0.00 -0.26 -0.04 1.21 0.88 3khhA1 ILE 295 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.70 3khhA1 ILE 295 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 3khhA1 VAL 296 H -0.02 0.79 0.41 -0.55 8.24 8.87 3khhA1 VAL 296 HA -0.01 0.16 0.86 -0.75 4.13 4.39 3khhA1 VAL 296 HB -0.02 -0.02 0.05 -0.04 2.12 2.09 3khhA1 VAL 296 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 3khhA1 VAL 296 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 3khhA1 SER 297 H -0.00 0.29 0.21 -0.55 8.46 8.40 3khhA1 SER 297 HA 0.01 0.31 0.94 -0.75 4.49 5.00 3khhA1 SER 297 HB2 0.06 -0.00 -0.12 -0.04 3.95 3.85 3khhA1 SER 297 HB3 0.00 -0.02 -0.22 -0.04 3.93 3.65 3khhA1 ARG 298 H 0.02 0.62 0.34 -0.55 8.46 8.88 3khhA1 ARG 298 HA 0.02 0.11 0.73 -0.75 4.34 4.45 3khhA1 ARG 298 HB2 -0.01 0.02 0.14 -0.04 1.90 2.01 3khhA1 ARG 298 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 3khhA1 ARG 298 HG2 -0.00 -0.08 -0.35 -0.04 1.67 1.20 3khhA1 ARG 298 HG3 -0.01 -0.02 -0.12 -0.04 1.67 1.48 3khhA1 ARG 298 HD2 -0.01 -0.03 0.10 -0.04 3.22 3.24 3khhA1 ARG 298 HD3 0.00 0.21 0.29 -0.04 3.22 3.68 3khhA1 GLY 299 H -0.05 0.22 0.20 -0.55 8.43 8.25 3khhA1 GLY 299 HA2 -0.28 0.23 1.10 -0.51 4.01 4.55 3khhA1 GLY 299 HA3 -0.88 -0.03 0.38 -0.51 4.01 2.97 3khhA1 ARG 300 H -0.35 0.64 0.39 -0.55 8.46 8.58 3khhA1 ARG 300 HA -0.23 0.07 0.53 -0.75 4.34 3.96 3khhA1 ARG 300 HB2 -0.21 0.07 -0.00 -0.04 1.90 1.72 3khhA1 ARG 300 HB3 -0.24 -0.05 0.01 -0.04 1.80 1.48 3khhA1 ARG 300 HG2 -0.93 0.07 -0.36 -0.04 1.67 0.41 3khhA1 ARG 300 HG3 -0.39 -0.01 0.11 -0.04 1.67 1.34 3khhA1 ARG 300 HD2 -0.99 -0.06 -0.09 -0.04 3.22 2.04 3khhA1 ARG 300 HD3 -0.65 0.03 -0.03 -0.04 3.22 2.52 3khhA1 THR 301 H -0.22 0.18 0.17 -0.55 8.28 7.85 3khhA1 THR 301 HA -0.03 0.27 1.05 -0.75 4.39 4.93 3khhA1 THR 301 HB -0.09 -0.03 0.07 -0.04 4.32 4.23 3khhA1 THR 301 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.07 3khhA1 PHE 302 H 0.17 0.66 0.32 -0.55 8.34 8.93 3khhA1 PHE 302 HA -0.16 0.14 0.86 -0.75 4.62 4.72 3khhA1 PHE 302 HB2 -0.25 0.33 0.17 -0.04 3.15 3.36 3khhA1 PHE 302 HB3 -0.83 -0.10 0.10 -0.04 3.06 2.18 3khhA1 PHE 302 HD2 -0.08 0.15 -0.02 -0.04 7.28 7.28 3khhA1 PHE 302 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 3khhA1 PHE 302 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.20 3khhA1 PRO 303 HA 0.02 0.13 0.61 -0.51 4.44 4.69 3khhA1 PRO 303 HB2 0.07 0.01 0.12 -0.04 2.28 2.44 3khhA1 PRO 303 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 3khhA1 PRO 303 HG2 0.12 0.02 0.00 -0.04 2.03 2.13 3khhA1 PRO 303 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 3khhA1 PRO 303 HD2 -0.08 0.07 0.22 -0.04 3.68 3.85 3khhA1 PRO 303 HD3 -0.04 0.15 0.18 -0.04 3.65 3.90 3khhA1 HIS 304 H -0.23 0.10 -0.54 -0.55 8.41 7.20 3khhA1 HIS 304 HA 0.06 0.14 0.68 -0.75 4.63 4.76 3khhA1 HIS 304 HB2 0.03 -0.07 0.12 -0.04 3.26 3.30 3khhA1 HIS 304 HB3 0.05 0.03 -0.15 -0.04 3.20 3.09 3khhA1 HIS 304 HD2 0.08 0.00 -0.09 -0.04 6.97 6.92 3khhA1 HIS 304 HE1 -0.29 -0.07 -0.04 -0.04 7.75 7.30 3khhA1 GLY 305 H 0.18 0.05 0.09 -0.55 8.43 8.21 3khhA1 GLY 305 HA2 0.13 0.31 0.44 -0.51 4.01 4.38 3khhA1 GLY 305 HA3 0.11 -0.03 0.22 -0.51 4.01 3.80 3khhA1 ILE 306 H 0.12 0.65 0.22 -0.55 8.25 8.68 3khhA1 ILE 306 HA -0.05 0.06 0.77 -0.75 4.18 4.21 3khhA1 ILE 306 HB 0.20 0.02 0.05 -0.04 1.89 2.12 3khhA1 ILE 306 HG12 -0.25 -0.01 -0.19 -0.04 1.49 0.99 3khhA1 ILE 306 HG13 0.14 0.17 -0.14 -0.04 1.21 1.34 3khhA1 ILE 306 HG23 0.12 -0.00 -0.24 -0.04 0.93 0.77 3khhA1 ILE 306 HD13 0.39 0.01 -0.44 -0.04 0.88 0.79 3khhA1 SER 307 H -0.02 0.15 0.13 -0.55 8.46 8.17 3khhA1 SER 307 HA 0.06 0.21 0.67 -0.75 4.49 4.68 3khhA1 SER 307 HB2 -0.05 0.02 0.13 -0.04 3.95 4.02 3khhA1 SER 307 HB3 -0.04 0.14 0.10 -0.04 3.93 4.10 3khhA1 LYS 308 H -0.23 0.23 0.15 -0.55 8.42 8.00 3khhA1 LYS 308 HA -0.69 0.13 0.33 -0.75 4.32 3.34 3khhA1 LYS 308 HB2 -0.90 0.11 0.12 -0.04 1.87 1.15 3khhA1 LYS 308 HB3 -0.29 -0.02 0.11 -0.04 1.79 1.56 3khhA1 LYS 308 HG2 -0.14 0.01 -0.09 -0.04 1.46 1.19 3khhA1 LYS 308 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.32 3khhA1 LYS 308 HD2 0.05 -0.01 -0.07 -0.04 1.69 1.63 3khhA1 LYS 308 HD3 -0.49 0.04 -0.03 -0.04 1.68 1.17 3khhA1 LYS 308 HE2 0.06 0.06 -0.03 -0.04 2.99 3.04 3khhA1 LYS 308 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.83 3khhA1 GLU 309 H -0.13 0.10 -0.18 -0.55 8.60 7.84 3khhA1 GLU 309 HA -0.13 0.10 0.52 -0.75 4.29 4.04 3khhA1 GLU 309 HB2 -0.10 -0.02 0.07 -0.04 2.09 1.99 3khhA1 GLU 309 HB3 -0.07 0.06 -0.09 -0.04 1.99 1.84 3khhA1 GLU 309 HG2 -0.12 0.05 -0.00 -0.04 2.34 2.23 3khhA1 GLU 309 HG3 -0.18 0.02 0.03 -0.04 2.34 2.17 3khhA1 THR 310 H -0.04 0.11 -0.24 -0.55 8.28 7.56 3khhA1 THR 310 HA 0.01 0.06 0.48 -0.75 4.39 4.18 3khhA1 THR 310 HB -0.08 0.08 0.11 -0.04 4.32 4.38 3khhA1 THR 310 HG23 -0.27 0.02 -0.05 -0.04 1.22 0.88 3khhA1 ALA 311 H 0.05 0.53 -0.28 -0.55 8.40 8.15 3khhA1 ALA 311 HA 0.24 0.02 0.31 -0.75 4.34 4.15 3khhA1 ALA 311 HB3 0.27 0.06 0.02 -0.04 1.41 1.72 3khhA1 TYR 312 H 0.29 0.52 -0.09 -0.55 8.29 8.45 3khhA1 TYR 312 HA 0.11 0.01 0.37 -0.75 4.56 4.30 3khhA1 TYR 312 HB2 -0.12 0.09 0.20 -0.04 3.06 3.18 3khhA1 TYR 312 HB3 -0.20 -0.02 -0.04 -0.04 2.98 2.68 3khhA1 TYR 312 HD2 -0.77 0.20 0.02 -0.04 7.15 6.56 3khhA1 TYR 312 HE2 -0.51 -0.01 -0.04 -0.04 6.85 6.26 3khhA1 SER 313 H 0.14 0.48 -0.24 -0.55 8.46 8.30 3khhA1 SER 313 HA 0.14 0.02 0.33 -0.75 4.49 4.23 3khhA1 SER 313 HB2 0.06 -0.03 0.06 -0.04 3.95 4.00 3khhA1 SER 313 HB3 0.07 0.14 0.19 -0.04 3.93 4.28 3khhA1 GLU 314 H 0.13 0.82 0.02 -0.55 8.60 9.03 3khhA1 GLU 314 HA 0.13 0.02 0.52 -0.75 4.29 4.21 3khhA1 GLU 314 HB2 0.25 0.01 0.09 -0.04 2.09 2.40 3khhA1 GLU 314 HB3 0.20 0.05 0.06 -0.04 1.99 2.26 3khhA1 GLU 314 HG2 0.40 0.03 -0.08 -0.04 2.34 2.64 3khhA1 GLU 314 HG3 0.14 -0.05 -0.19 -0.04 2.34 2.20 3khhA1 SER 315 H 0.13 0.60 -0.15 -0.55 8.46 8.50 3khhA1 SER 315 HA 0.05 -0.01 0.40 -0.75 4.49 4.17 3khhA1 SER 315 HB2 0.15 0.19 0.13 -0.04 3.95 4.37 3khhA1 SER 315 HB3 0.07 -0.09 -0.08 -0.04 3.93 3.78 3khhA1 VAL 316 H 0.15 0.47 -0.26 -0.55 8.24 8.05 3khhA1 VAL 316 HA 0.05 -0.02 0.36 -0.75 4.13 3.76 3khhA1 VAL 316 HB 0.13 0.16 0.14 -0.04 2.12 2.51 3khhA1 VAL 316 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 3khhA1 VAL 316 HG23 0.24 0.04 0.05 -0.04 0.95 1.24 3khhA1 LYS 317 H 0.08 0.38 -0.23 -0.55 8.42 8.09 3khhA1 LYS 317 HA 0.04 -0.01 0.43 -0.75 4.32 4.03 3khhA1 LYS 317 HB2 0.07 0.15 0.22 -0.04 1.87 2.27 3khhA1 LYS 317 HB3 0.04 -0.03 0.02 -0.04 1.79 1.77 3khhA1 LYS 317 HG2 0.04 -0.04 0.04 -0.04 1.46 1.46 3khhA1 LYS 317 HG3 0.07 0.06 0.07 -0.04 1.46 1.62 3khhA1 LYS 317 HD2 0.06 0.00 0.01 -0.04 1.69 1.71 3khhA1 LYS 317 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.66 3khhA1 LYS 317 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.94 3khhA1 LYS 317 HE3 0.09 0.18 -0.10 -0.04 2.99 3.12 3khhA1 LEU 318 H 0.04 0.64 -0.09 -0.55 8.37 8.41 3khhA1 LEU 318 HA -0.00 0.02 0.43 -0.75 4.35 4.04 3khhA1 LEU 318 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 3khhA1 LEU 318 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 3khhA1 LEU 318 HG 0.02 0.17 -0.10 -0.04 1.64 1.69 3khhA1 LEU 318 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.75 3khhA1 LEU 318 HD23 -0.04 -0.03 -0.28 -0.04 0.89 0.50 3khhA1 LEU 319 H 0.01 0.69 -0.07 -0.55 8.37 8.45 3khhA1 LEU 319 HA -0.01 0.03 0.53 -0.75 4.35 4.14 3khhA1 LEU 319 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 3khhA1 LEU 319 HB3 -0.01 0.11 0.12 -0.04 1.64 1.82 3khhA1 LEU 319 HG -0.02 -0.00 -0.23 -0.04 1.64 1.35 3khhA1 LEU 319 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 3khhA1 LEU 319 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 3khhA1 GLN 320 H 0.01 0.61 -0.14 -0.55 8.47 8.41 3khhA1 GLN 320 HA 0.00 -0.01 0.55 -0.75 4.36 4.15 3khhA1 GLN 320 HB2 0.02 0.17 0.23 -0.04 2.15 2.53 3khhA1 GLN 320 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 3khhA1 GLN 320 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 3khhA1 GLN 320 HG3 0.02 0.02 0.05 -0.04 2.39 2.43 3khhA1 GLN 320 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 3khhA1 GLN 320 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.60 3khhA1 LYS 321 H 0.00 0.53 -0.16 -0.55 8.42 8.24 3khhA1 LYS 321 HA -0.00 0.00 0.41 -0.75 4.32 3.98 3khhA1 LYS 321 HB2 -0.00 0.09 0.16 -0.04 1.87 2.07 3khhA1 LYS 321 HB3 -0.01 0.15 0.16 -0.04 1.79 2.05 3khhA1 LYS 321 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 3khhA1 LYS 321 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 3khhA1 LYS 321 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3khhA1 LYS 321 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 3khhA1 LYS 321 HE2 -0.02 0.00 0.04 -0.04 2.99 2.96 3khhA1 LYS 321 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 3khhA1 ILE 322 H -0.01 0.43 -0.23 -0.55 8.25 7.89 3khhA1 ILE 322 HA -0.01 0.01 0.40 -0.75 4.18 3.83 3khhA1 ILE 322 HB -0.01 0.12 0.11 -0.04 1.89 2.07 3khhA1 ILE 322 HG12 -0.01 -0.08 -0.15 -0.04 1.49 1.21 3khhA1 ILE 322 HG13 -0.01 0.26 0.06 -0.04 1.21 1.48 3khhA1 ILE 322 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 3khhA1 ILE 322 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 3khhA1 LEU 323 H -0.01 0.53 -0.13 -0.55 8.37 8.21 3khhA1 LEU 323 HA -0.01 0.08 0.42 -0.75 4.35 4.08 3khhA1 LEU 323 HB2 -0.01 0.15 0.26 -0.04 1.64 2.01 3khhA1 LEU 323 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.59 3khhA1 LEU 323 HG -0.01 0.03 0.10 -0.04 1.64 1.71 3khhA1 LEU 323 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3khhA1 LEU 323 HD23 -0.01 -0.04 -0.09 -0.04 0.89 0.71 3khhA1 GLU 324 H -0.00 0.46 -0.24 -0.55 8.60 8.27 3khhA1 GLU 324 HA -0.00 0.05 0.63 -0.75 4.29 4.21 3khhA1 GLU 324 HB2 -0.00 0.09 0.12 -0.04 2.09 2.25 3khhA1 GLU 324 HB3 -0.00 -0.07 0.01 -0.04 1.99 1.89 3khhA1 GLU 324 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 3khhA1 GLU 324 HG3 0.00 0.05 0.01 -0.04 2.34 2.37 3khhA1 GLU 325 H -0.01 0.34 -0.18 -0.55 8.60 8.21 3khhA1 GLU 325 HA -0.01 0.09 0.49 -0.75 4.29 4.11 3khhA1 GLU 325 HB2 -0.01 0.14 0.15 -0.04 2.09 2.33 3khhA1 GLU 325 HB3 -0.01 -0.10 0.11 -0.04 1.99 1.96 3khhA1 GLU 325 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 3khhA1 GLU 325 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.18 3khhA1 ASP 326 H -0.01 0.55 -0.08 -0.55 8.40 8.32 3khhA1 ASP 326 HA -0.01 0.06 0.83 -0.75 4.63 4.76 3khhA1 ASP 326 HB2 -0.01 -0.00 -0.07 -0.04 2.71 2.58 3khhA1 ASP 326 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 3khhA1 GLU 327 H -0.01 0.09 0.10 -0.55 8.60 8.23 3khhA1 GLU 327 HA -0.01 0.26 0.49 -0.75 4.29 4.28 3khhA1 GLU 327 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 3khhA1 GLU 327 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 3khhA1 GLU 327 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.26 3khhA1 GLU 327 HG3 -0.01 -0.04 -0.22 -0.04 2.34 2.04 3khhA1 ARG 328 H -0.02 0.01 -0.30 -0.55 8.46 7.61 3khhA1 ARG 328 HA -0.02 0.09 0.42 -0.75 4.34 4.08 3khhA1 ARG 328 HB2 -0.02 0.01 0.03 -0.04 1.90 1.87 3khhA1 ARG 328 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 3khhA1 ARG 328 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.64 3khhA1 ARG 328 HG3 -0.02 -0.05 -0.04 -0.04 1.67 1.52 3khhA1 ARG 328 HD2 -0.02 -0.12 0.01 -0.04 3.22 3.05 3khhA1 ARG 328 HD3 -0.02 0.05 -0.01 -0.04 3.22 3.20 3khhA1 LYS 329 H -0.02 0.05 0.16 -0.55 8.42 8.06 3khhA1 LYS 329 HA -0.02 0.20 0.53 -0.75 4.32 4.27 3khhA1 LYS 329 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.81 3khhA1 LYS 329 HB3 -0.03 -0.01 -0.10 -0.04 1.79 1.61 3khhA1 LYS 329 HG2 -0.02 -0.03 -0.17 -0.04 1.46 1.20 3khhA1 LYS 329 HG3 -0.02 0.05 -0.03 -0.04 1.46 1.42 3khhA1 LYS 329 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 3khhA1 LYS 329 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 3khhA1 LYS 329 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 3khhA1 LYS 329 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3khhA1 ILE 330 H -0.04 0.67 0.34 -0.55 8.25 8.67 3khhA1 ILE 330 HA -0.04 0.06 0.85 -0.75 4.18 4.30 3khhA1 ILE 330 HB -0.05 0.03 0.11 -0.04 1.89 1.94 3khhA1 ILE 330 HG12 -0.03 -0.04 -0.20 -0.04 1.49 1.18 3khhA1 ILE 330 HG13 -0.03 0.11 -0.12 -0.04 1.21 1.13 3khhA1 ILE 330 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.62 3khhA1 ILE 330 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.73 3khhA1 ARG 331 H -0.05 0.68 0.37 -0.55 8.46 8.91 3khhA1 ARG 331 HA -0.08 0.11 0.80 -0.75 4.34 4.41 3khhA1 ARG 331 HB2 -0.05 -0.09 -0.16 -0.04 1.90 1.56 3khhA1 ARG 331 HB3 -0.05 0.12 -0.09 -0.04 1.80 1.73 3khhA1 ARG 331 HG2 -0.05 -0.01 -0.20 -0.04 1.67 1.36 3khhA1 ARG 331 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.56 3khhA1 ARG 331 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 3khhA1 ARG 331 HD3 -0.05 0.04 -0.06 -0.04 3.22 3.11 3khhA1 ARG 332 H -0.06 0.50 0.34 -0.55 8.46 8.70 3khhA1 ARG 332 HA -0.07 0.27 1.11 -0.75 4.34 4.89 3khhA1 ARG 332 HB2 -0.03 -0.14 0.01 -0.04 1.90 1.69 3khhA1 ARG 332 HB3 -0.02 0.09 -0.12 -0.04 1.80 1.71 3khhA1 ARG 332 HG2 -0.04 0.07 -0.21 -0.04 1.67 1.46 3khhA1 ARG 332 HG3 -0.04 -0.04 -0.19 -0.04 1.67 1.35 3khhA1 ARG 332 HD2 -0.03 -0.05 -0.13 -0.04 3.22 2.97 3khhA1 ARG 332 HD3 -0.01 0.01 -0.18 -0.04 3.22 2.99 3khhA1 ILE 333 H -0.03 0.51 0.30 -0.55 8.25 8.47 3khhA1 ILE 333 HA -0.02 0.31 1.12 -0.75 4.18 4.82 3khhA1 ILE 333 HB -0.04 -0.03 -0.09 -0.04 1.89 1.68 3khhA1 ILE 333 HG12 -0.03 -0.09 -0.04 -0.04 1.49 1.29 3khhA1 ILE 333 HG13 -0.02 0.06 0.12 -0.04 1.21 1.33 3khhA1 ILE 333 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 3khhA1 ILE 333 HD13 -0.03 0.04 0.07 -0.04 0.88 0.92 3khhA1 GLY 334 H -0.01 0.65 0.42 -0.55 8.43 8.94 3khhA1 GLY 334 HA2 0.02 0.13 0.88 -0.51 4.01 4.53 3khhA1 GLY 334 HA3 0.01 -0.01 0.45 -0.51 4.01 3.95 3khhA1 VAL 335 H 0.01 0.61 0.44 -0.55 8.24 8.75 3khhA1 VAL 335 HA -0.08 0.34 1.11 -0.75 4.13 4.74 3khhA1 VAL 335 HB -0.03 -0.02 -0.22 -0.04 2.12 1.81 3khhA1 VAL 335 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 3khhA1 VAL 335 HG23 -0.30 -0.00 0.00 -0.04 0.95 0.62 3khhA1 ARG 336 H -0.16 0.68 0.42 -0.55 8.46 8.84 3khhA1 ARG 336 HA -0.03 0.25 0.65 -0.75 4.34 4.45 3khhA1 ARG 336 HB2 0.04 -0.00 -0.14 -0.04 1.90 1.76 3khhA1 ARG 336 HB3 -0.01 -0.05 -0.18 -0.04 1.80 1.53 3khhA1 ARG 336 HG2 -0.03 -0.03 -0.16 -0.04 1.67 1.40 3khhA1 ARG 336 HG3 0.01 -0.01 -0.42 -0.04 1.67 1.20 3khhA1 ARG 336 HD2 -0.04 0.00 -0.24 -0.04 3.22 2.89 3khhA1 ARG 336 HD3 0.03 -0.01 -0.27 -0.04 3.22 2.93 3khhA1 PHE 337 H 0.24 0.68 0.33 -0.55 8.34 9.03 3khhA1 PHE 337 HA 0.13 0.34 1.02 -0.75 4.62 5.36 3khhA1 PHE 337 HB2 0.20 0.04 0.18 -0.04 3.15 3.52 3khhA1 PHE 337 HB3 0.22 0.02 0.06 -0.04 3.06 3.32 3khhA1 PHE 337 HD2 0.16 0.13 -0.04 -0.04 7.28 7.48 3khhA1 PHE 337 HE2 0.21 -0.02 -0.09 -0.04 7.38 7.43 3khhA1 PHE 337 HZ 0.20 -0.06 -0.07 -0.04 7.32 7.35 3khhA1 SER 338 H 0.13 0.52 0.31 -0.55 8.46 8.87 3khhA1 SER 338 HA -0.77 0.21 0.71 -0.75 4.49 3.89 3khhA1 SER 338 HB2 -0.22 0.00 0.25 -0.04 3.95 3.94 3khhA1 SER 338 HB3 -0.10 0.01 -0.11 -0.04 3.93 3.69 3khhA1 LYS 339 H -0.38 0.28 0.20 -0.55 8.42 7.96 3khhA1 LYS 339 HA -0.15 0.09 0.40 -0.75 4.32 3.90 3khhA1 LYS 339 HB2 -0.01 -0.06 0.21 -0.04 1.87 1.97 3khhA1 LYS 339 HB3 -0.02 0.09 0.13 -0.04 1.79 1.95 3khhA1 LYS 339 HG2 -0.08 0.00 0.03 -0.04 1.46 1.37 3khhA1 LYS 339 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 3khhA1 LYS 339 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 3khhA1 LYS 339 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 3khhA1 LYS 339 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3khhA1 LYS 339 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3khhA1 PHE 340 H -0.36 0.09 0.00 -0.55 8.34 7.52 3khhA1 PHE 340 HA 0.03 0.18 0.29 -0.75 4.62 4.37 3khhA1 PHE 340 HB2 0.01 0.02 -0.01 -0.04 3.15 3.14 3khhA1 PHE 340 HB3 -0.00 0.02 -0.08 -0.04 3.06 2.96 3khhA1 PHE 340 HD2 0.01 0.05 -0.29 -0.04 7.28 7.02 3khhA1 PHE 340 HE2 0.05 -0.03 -0.43 -0.04 7.38 6.92 3khhA1 PHE 340 HZ 0.06 -0.08 -0.22 -0.04 7.32 7.04 3khhA1 ILE 341 H 0.16 0.48 0.18 -0.55 8.25 8.53 3khhA1 ILE 341 HA 0.08 0.13 0.33 -0.75 4.18 3.97 3khhA1 ILE 341 HB 0.06 -0.03 0.13 -0.04 1.89 2.01 3khhA1 ILE 341 HG12 0.08 0.03 -0.06 -0.04 1.49 1.50 3khhA1 ILE 341 HG13 0.10 0.27 0.08 -0.04 1.21 1.62 3khhA1 ILE 341 HG23 0.05 -0.00 0.04 -0.04 0.93 0.98 3khhA1 ILE 341 HD13 0.07 -0.04 0.00 -0.04 0.88 0.87