============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -22.719 -10.574 1.162 -99.200 -91.000 HIS 4 0.900 -19.918 -3.000 -4.903 -99.200 -91.000 HIS 5 0.900 -23.336 -9.302 -7.382 -99.200 -91.000 HIS 6 0.900 -16.738 -4.405 -10.331 -99.200 -91.000 HIS 7 0.900 -16.958 -13.115 -8.666 -99.200 -91.000 HIS 8 0.900 -10.894 -8.868 -11.688 -99.200 -91.000 HIS 10 0.900 -7.525 -14.286 -16.142 -99.200 -91.000 PHE 14 1.000 4.882 -12.661 -16.037 -99.200 -91.000 PHE 18 1.000 16.363 -12.180 -8.238 -99.200 -91.000 TRP 25 1.040 11.077 6.715 -5.319 -99.200 -91.000 TRP6 25 1.020 9.737 6.520 -3.388 -99.200 -91.000 HIS 35 0.900 -0.791 -3.148 -7.809 -99.200 -91.000 PHE 39 1.000 -6.566 -5.847 -4.254 -99.200 -91.000 HIS 40 0.900 -6.350 -14.175 -7.463 -99.200 -91.000 PHE 48 1.000 -15.870 -5.102 -1.985 -99.200 -91.000 PHE 57 1.000 -1.118 -5.809 1.969 -99.200 -91.000 PHE 58 1.000 -1.614 -0.599 5.505 -99.200 -91.000 PHE 59 1.000 -1.404 -8.297 13.278 -99.200 -91.000 TRP 72 1.040 -5.286 3.269 5.896 -99.200 -91.000 TRP6 72 1.020 -6.678 3.609 7.766 -99.200 -91.000 PHE 88 1.000 -3.433 -3.436 -1.540 -99.200 -91.000 TYR 102 0.840 14.775 2.805 0.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khnA9 MET 1 HA 0.02 -0.05 0.05 -0.75 4.52 3.79 2khnA9 MET 1 HB2 0.03 -0.12 0.05 -0.04 2.15 2.07 2khnA9 MET 1 HB3 0.01 0.01 0.02 -0.04 2.03 2.03 2khnA9 MET 1 HG2 0.02 0.01 -0.03 -0.04 2.63 2.59 2khnA9 MET 1 HG3 0.03 0.02 -0.25 -0.04 2.56 2.31 2khnA9 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 2khnA9 GLY 2 H 0.06 0.09 -0.05 -0.55 8.43 7.98 2khnA9 GLY 2 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 2khnA9 GLY 2 HA3 0.10 0.24 0.89 -0.51 4.01 4.73 2khnA9 HIS 3 H 0.17 0.37 -0.19 -0.55 8.41 8.22 2khnA9 HIS 3 HA 0.17 0.14 0.84 -0.75 4.63 5.02 2khnA9 HIS 3 HB2 0.08 0.01 0.07 -0.04 3.26 3.38 2khnA9 HIS 3 HB3 0.12 -0.01 -0.00 -0.04 3.20 3.26 2khnA9 HIS 3 HD2 0.11 -0.01 -0.04 -0.04 6.97 6.98 2khnA9 HIS 3 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 2khnA9 HIS 4 H 0.26 0.20 -0.12 -0.55 8.41 8.21 2khnA9 HIS 4 HA -0.07 0.22 0.87 -0.75 4.63 4.89 2khnA9 HIS 4 HB2 -0.21 0.00 -0.16 -0.04 3.26 2.85 2khnA9 HIS 4 HB3 -0.56 -0.05 0.05 -0.04 3.20 2.60 2khnA9 HIS 4 HD2 -0.25 -0.03 -0.37 -0.04 6.97 6.28 2khnA9 HIS 4 HE1 -0.23 -0.01 -0.05 -0.04 7.75 7.42 2khnA9 HIS 5 H -0.20 0.23 0.01 -0.55 8.41 7.90 2khnA9 HIS 5 HA 0.19 0.09 0.76 -0.75 4.63 4.91 2khnA9 HIS 5 HB2 -0.04 -0.01 0.06 -0.04 3.26 3.22 2khnA9 HIS 5 HB3 0.09 0.01 0.00 -0.04 3.20 3.25 2khnA9 HIS 5 HD2 -0.09 0.01 -0.12 -0.04 6.97 6.73 2khnA9 HIS 5 HE1 -0.03 0.01 0.02 -0.04 7.75 7.71 2khnA9 HIS 6 H 0.24 0.11 0.27 -0.55 8.41 8.49 2khnA9 HIS 6 HA 0.00 0.09 0.51 -0.75 4.63 4.48 2khnA9 HIS 6 HB2 0.03 0.03 -0.30 -0.04 3.26 2.97 2khnA9 HIS 6 HB3 0.19 0.13 -0.01 -0.04 3.20 3.47 2khnA9 HIS 6 HD2 -0.00 0.02 0.07 -0.04 6.97 7.01 2khnA9 HIS 6 HE1 0.07 -0.03 0.02 -0.04 7.75 7.76 2khnA9 HIS 7 H -0.10 -0.02 0.13 -0.55 8.41 7.88 2khnA9 HIS 7 HA -0.11 0.09 -0.03 -0.75 4.63 3.82 2khnA9 HIS 7 HB2 -0.07 0.04 -0.07 -0.04 3.26 3.12 2khnA9 HIS 7 HB3 0.03 -0.05 0.08 -0.04 3.20 3.21 2khnA9 HIS 7 HD2 0.06 0.06 0.07 -0.04 6.97 7.12 2khnA9 HIS 7 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2khnA9 HIS 8 H -0.34 0.17 0.01 -0.55 8.41 7.71 2khnA9 HIS 8 HA 0.13 0.14 0.60 -0.75 4.63 4.74 2khnA9 HIS 8 HB2 0.03 -0.00 0.02 -0.04 3.26 3.27 2khnA9 HIS 8 HB3 -0.03 0.09 0.04 -0.04 3.20 3.25 2khnA9 HIS 8 HD2 -0.12 0.12 -0.02 -0.04 6.97 6.91 2khnA9 HIS 8 HE1 -0.03 0.02 0.04 -0.04 7.75 7.74 2khnA9 SER 9 H 0.19 0.19 -0.10 -0.55 8.46 8.18 2khnA9 SER 9 HA 0.04 0.13 0.52 -0.75 4.49 4.42 2khnA9 SER 9 HB2 -0.01 0.02 0.07 -0.04 3.95 4.00 2khnA9 SER 9 HB3 -0.18 0.01 0.04 -0.04 3.93 3.76 2khnA9 HIS 10 H 0.26 0.54 0.24 -0.55 8.41 8.91 2khnA9 HIS 10 HA 0.06 0.10 0.80 -0.75 4.63 4.84 2khnA9 HIS 10 HB2 0.08 -0.04 -0.21 -0.04 3.26 3.06 2khnA9 HIS 10 HB3 0.12 0.04 -0.03 -0.04 3.20 3.29 2khnA9 HIS 10 HD2 0.02 -0.00 0.04 -0.04 6.97 6.98 2khnA9 HIS 10 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.66 2khnA9 MET 11 H -0.41 0.11 0.09 -0.55 8.47 7.71 2khnA9 MET 11 HA -0.23 0.03 0.41 -0.75 4.52 3.97 2khnA9 MET 11 HB2 -0.33 -0.00 0.13 -0.04 2.15 1.91 2khnA9 MET 11 HB3 -0.17 0.01 0.02 -0.04 2.03 1.85 2khnA9 MET 11 HG2 -0.12 0.03 0.03 -0.04 2.63 2.53 2khnA9 MET 11 HG3 -0.16 -0.02 0.07 -0.04 2.56 2.42 2khnA9 MET 11 HE3 -0.04 0.00 0.00 -0.04 2.10 2.02 2khnA9 ALA 12 H -0.40 0.15 0.08 -0.55 8.40 7.69 2khnA9 ALA 12 HA 0.00 0.15 0.80 -0.75 4.34 4.54 2khnA9 ALA 12 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 2khnA9 GLN 13 H -0.02 0.23 -0.18 -0.55 8.47 7.94 2khnA9 GLN 13 HA 0.02 0.14 0.73 -0.75 4.36 4.49 2khnA9 GLN 13 HB2 -0.05 -0.04 0.08 -0.04 2.15 2.11 2khnA9 GLN 13 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 2khnA9 GLN 13 HG2 -0.04 0.13 0.04 -0.04 2.40 2.48 2khnA9 GLN 13 HG3 -0.16 -0.14 -0.43 -0.04 2.39 1.62 2khnA9 GLN 13 HE21 -0.02 0.08 -0.03 -0.04 6.97 6.97 2khnA9 GLN 13 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 2khnA9 PHE 14 H 0.13 0.22 -0.09 -0.55 8.34 8.04 2khnA9 PHE 14 HA -0.01 0.23 0.82 -0.75 4.62 4.91 2khnA9 PHE 14 HB2 -0.00 -0.00 -0.09 -0.04 3.15 3.02 2khnA9 PHE 14 HB3 -0.00 -0.03 0.07 -0.04 3.06 3.06 2khnA9 PHE 14 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.21 2khnA9 PHE 14 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.28 2khnA9 PHE 14 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 2khnA9 PRO 15 HA -0.13 -0.02 0.29 -0.51 4.44 4.08 2khnA9 PRO 15 HB2 -0.20 0.03 0.09 -0.04 2.28 2.15 2khnA9 PRO 15 HB3 -0.11 0.02 0.03 -0.04 2.02 1.92 2khnA9 PRO 15 HG2 -0.11 0.03 0.04 -0.04 2.03 1.96 2khnA9 PRO 15 HG3 -0.08 0.03 -0.01 -0.04 2.03 1.93 2khnA9 PRO 15 HD2 -0.25 0.10 0.12 -0.04 3.68 3.62 2khnA9 PRO 15 HD3 -0.05 0.21 -0.18 -0.04 3.65 3.59 2khnA9 THR 16 H -0.11 0.12 0.08 -0.55 8.28 7.83 2khnA9 THR 16 HA -0.12 0.19 0.72 -0.75 4.39 4.43 2khnA9 THR 16 HB 0.01 -0.05 0.19 -0.04 4.32 4.42 2khnA9 THR 16 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.17 2khnA9 PRO 17 HA -0.14 0.09 0.62 -0.51 4.44 4.50 2khnA9 PRO 17 HB2 -0.60 -0.01 0.03 -0.04 2.28 1.66 2khnA9 PRO 17 HB3 -0.21 0.02 0.05 -0.04 2.02 1.84 2khnA9 PRO 17 HG2 0.20 0.06 -0.07 -0.04 2.03 2.17 2khnA9 PRO 17 HG3 -0.03 0.03 -0.03 -0.04 2.03 1.96 2khnA9 PRO 17 HD2 -0.01 0.16 0.08 -0.04 3.68 3.87 2khnA9 PRO 17 HD3 -0.09 0.06 -0.28 -0.04 3.65 3.29 2khnA9 PHE 18 H -0.38 0.07 0.08 -0.55 8.34 7.56 2khnA9 PHE 18 HA -0.02 -0.06 0.35 -0.75 4.62 4.13 2khnA9 PHE 18 HB2 -0.02 0.23 0.09 -0.04 3.15 3.41 2khnA9 PHE 18 HB3 -0.02 -0.02 0.02 -0.04 3.06 3.00 2khnA9 PHE 18 HD2 -0.02 0.05 -0.14 -0.04 7.28 7.12 2khnA9 PHE 18 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.29 2khnA9 PHE 18 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 2khnA9 GLY 19 H 0.02 0.03 0.03 -0.55 8.43 7.96 2khnA9 GLY 19 HA2 0.02 0.13 0.33 -0.51 4.01 3.98 2khnA9 GLY 19 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.84 2khnA9 GLY 20 H -0.01 0.23 0.16 -0.55 8.43 8.27 2khnA9 GLY 20 HA2 0.02 0.08 0.29 -0.51 4.01 3.90 2khnA9 GLY 20 HA3 0.01 0.12 0.43 -0.51 4.01 4.05 2khnA9 SER 21 H 0.01 0.20 0.13 -0.55 8.46 8.25 2khnA9 SER 21 HA -0.00 0.24 0.90 -0.75 4.49 4.87 2khnA9 SER 21 HB2 0.02 0.00 0.07 -0.04 3.95 4.00 2khnA9 SER 21 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 2khnA9 LEU 22 H -0.00 0.21 -0.10 -0.55 8.37 7.93 2khnA9 LEU 22 HA 0.03 0.10 0.67 -0.75 4.35 4.39 2khnA9 LEU 22 HB2 0.03 0.13 -0.18 -0.04 1.64 1.58 2khnA9 LEU 22 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.60 2khnA9 LEU 22 HG 0.04 0.01 -0.16 -0.04 1.64 1.48 2khnA9 LEU 22 HD13 0.05 -0.03 0.10 -0.04 0.93 1.01 2khnA9 LEU 22 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2khnA9 ASP 23 H 0.06 0.19 0.13 -0.55 8.40 8.24 2khnA9 ASP 23 HA 0.09 0.01 0.31 -0.75 4.63 4.29 2khnA9 ASP 23 HB2 0.04 -0.02 -0.17 -0.04 2.71 2.53 2khnA9 ASP 23 HB3 0.03 0.24 0.09 -0.04 2.70 3.02 2khnA9 THR 24 H -0.03 0.03 -0.26 -0.55 8.28 7.48 2khnA9 THR 24 HA -0.10 0.17 0.23 -0.75 4.39 3.94 2khnA9 THR 24 HB -0.47 -0.01 -0.08 -0.04 4.32 3.71 2khnA9 THR 24 HG23 -0.33 0.02 -0.04 -0.04 1.22 0.83 2khnA9 TRP 25 H 0.09 -0.06 -0.23 -0.55 7.97 7.23 2khnA9 TRP 25 HA -0.04 0.17 0.39 -0.75 4.62 4.38 2khnA9 TRP 25 HB2 -0.01 -0.08 -0.01 -0.04 3.23 3.09 2khnA9 TRP 25 HB3 -0.01 -0.01 0.00 -0.04 3.23 3.17 2khnA9 TRP 25 HD1 -0.01 -0.07 0.00 -0.04 7.22 7.10 2khnA9 TRP 25 HE1 0.00 0.03 -0.01 -0.04 10.20 10.18 2khnA9 TRP 25 HE3 -0.03 0.01 0.03 -0.04 7.59 7.56 2khnA9 TRP 25 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.44 2khnA9 TRP 25 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 2khnA9 TRP 25 HH2 -0.00 0.06 -0.05 -0.04 7.19 7.15 2khnA9 ALA 26 H 0.12 0.06 -0.64 -0.55 8.40 7.40 2khnA9 ALA 26 HA 0.11 0.05 0.33 -0.75 4.34 4.08 2khnA9 ALA 26 HB3 0.07 0.03 -0.00 -0.04 1.41 1.46 2khnA9 ILE 27 H 0.07 0.21 0.03 -0.55 8.25 8.01 2khnA9 ILE 27 HA 0.06 0.16 0.96 -0.75 4.18 4.61 2khnA9 ILE 27 HB 0.07 0.05 0.22 -0.04 1.89 2.19 2khnA9 ILE 27 HG12 0.05 0.03 -0.10 -0.04 1.49 1.43 2khnA9 ILE 27 HG13 0.08 -0.01 -0.08 -0.04 1.21 1.16 2khnA9 ILE 27 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.88 2khnA9 ILE 27 HD13 0.04 0.09 0.03 -0.04 0.88 1.00 2khnA9 THR 28 H 0.05 0.22 -0.05 -0.55 8.28 7.95 2khnA9 THR 28 HA 0.05 0.23 0.64 -0.75 4.39 4.55 2khnA9 THR 28 HB 0.04 -0.16 0.07 -0.04 4.32 4.23 2khnA9 THR 28 HG23 0.03 -0.02 0.12 -0.04 1.22 1.31 2khnA9 VAL 29 H 0.03 0.21 0.16 -0.55 8.24 8.10 2khnA9 VAL 29 HA 0.03 0.13 0.45 -0.75 4.13 3.99 2khnA9 VAL 29 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 2khnA9 VAL 29 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.92 2khnA9 VAL 29 HG23 0.01 0.02 0.09 -0.04 0.95 1.04 2khnA9 GLU 30 H 0.05 0.08 -0.17 -0.55 8.60 8.02 2khnA9 GLU 30 HA 0.10 0.14 0.49 -0.75 4.29 4.26 2khnA9 GLU 30 HB2 0.06 -0.07 0.08 -0.04 2.09 2.11 2khnA9 GLU 30 HB3 0.08 0.13 -0.02 -0.04 1.99 2.14 2khnA9 GLU 30 HG2 0.08 0.09 0.02 -0.04 2.34 2.50 2khnA9 GLU 30 HG3 0.14 0.07 0.03 -0.04 2.34 2.54 2khnA9 GLU 31 H 0.06 0.01 -0.26 -0.55 8.60 7.87 2khnA9 GLU 31 HA 0.07 0.09 0.40 -0.75 4.29 4.10 2khnA9 GLU 31 HB2 0.08 -0.02 0.14 -0.04 2.09 2.25 2khnA9 GLU 31 HB3 0.08 0.08 0.07 -0.04 1.99 2.18 2khnA9 GLU 31 HG2 0.04 -0.15 0.06 -0.04 2.34 2.24 2khnA9 GLU 31 HG3 0.03 0.30 0.15 -0.04 2.34 2.77 2khnA9 ARG 32 H 0.08 0.51 -0.24 -0.55 8.46 8.26 2khnA9 ARG 32 HA 0.21 0.11 0.54 -0.75 4.34 4.46 2khnA9 ARG 32 HB2 0.08 -0.01 0.04 -0.04 1.90 1.97 2khnA9 ARG 32 HB3 0.11 0.09 -0.01 -0.04 1.80 1.94 2khnA9 ARG 32 HG2 0.03 -0.16 0.13 -0.04 1.67 1.63 2khnA9 ARG 32 HG3 -0.01 0.09 0.11 -0.04 1.67 1.83 2khnA9 ARG 32 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 2khnA9 ARG 32 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 2khnA9 ALA 33 H 0.01 0.67 -0.05 -0.55 8.40 8.48 2khnA9 ALA 33 HA -0.05 0.02 0.50 -0.75 4.34 4.05 2khnA9 ALA 33 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 2khnA9 LYS 34 H 0.05 0.63 -0.15 -0.55 8.42 8.40 2khnA9 LYS 34 HA 0.06 0.02 0.40 -0.75 4.32 4.05 2khnA9 LYS 34 HB2 0.06 0.25 0.17 -0.04 1.87 2.31 2khnA9 LYS 34 HB3 0.08 0.05 0.11 -0.04 1.79 1.99 2khnA9 LYS 34 HG2 0.03 -0.03 0.08 -0.04 1.46 1.50 2khnA9 LYS 34 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2khnA9 LYS 34 HD2 0.05 0.02 -0.14 -0.04 1.69 1.58 2khnA9 LYS 34 HD3 0.06 -0.06 -0.12 -0.04 1.68 1.51 2khnA9 LYS 34 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2khnA9 LYS 34 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2khnA9 HIS 35 H 0.08 0.48 -0.25 -0.55 8.41 8.18 2khnA9 HIS 35 HA 0.12 0.07 0.55 -0.75 4.63 4.61 2khnA9 HIS 35 HB2 0.07 -0.07 0.07 -0.04 3.26 3.30 2khnA9 HIS 35 HB3 0.04 0.08 0.11 -0.04 3.20 3.39 2khnA9 HIS 35 HD2 0.45 -0.10 -0.29 -0.04 6.97 6.98 2khnA9 HIS 35 HE1 0.09 -0.07 0.07 -0.04 7.75 7.79 2khnA9 ASP 36 H -0.28 0.39 -0.29 -0.55 8.40 7.67 2khnA9 ASP 36 HA 0.14 -0.00 0.48 -0.75 4.63 4.49 2khnA9 ASP 36 HB2 -0.22 0.20 0.18 -0.04 2.71 2.83 2khnA9 ASP 36 HB3 -0.02 0.06 0.19 -0.04 2.70 2.89 2khnA9 GLN 37 H 0.07 0.71 -0.07 -0.55 8.47 8.63 2khnA9 GLN 37 HA 0.10 0.33 0.58 -0.75 4.36 4.61 2khnA9 GLN 37 HB2 0.07 -0.08 0.10 -0.04 2.15 2.19 2khnA9 GLN 37 HB3 0.08 0.15 0.15 -0.04 2.02 2.36 2khnA9 GLN 37 HG2 0.06 -0.02 -0.14 -0.04 2.40 2.25 2khnA9 GLN 37 HG3 0.02 0.06 0.28 -0.04 2.39 2.72 2khnA9 GLN 37 HE21 0.03 0.05 -0.08 -0.04 6.97 6.93 2khnA9 GLN 37 HE22 -0.01 -0.06 -0.07 -0.04 7.69 7.50 2khnA9 GLN 38 H 0.17 0.34 -0.32 -0.55 8.47 8.11 2khnA9 GLN 38 HA 0.16 0.04 0.46 -0.75 4.36 4.26 2khnA9 GLN 38 HB2 0.23 0.08 0.15 -0.04 2.15 2.58 2khnA9 GLN 38 HB3 0.24 -0.02 0.03 -0.04 2.02 2.23 2khnA9 GLN 38 HG2 0.10 -0.03 0.02 -0.04 2.40 2.44 2khnA9 GLN 38 HG3 0.10 0.06 0.07 -0.04 2.39 2.57 2khnA9 GLN 38 HE21 0.17 0.01 0.02 -0.04 6.97 7.14 2khnA9 GLN 38 HE22 0.09 -0.05 -0.09 -0.04 7.69 7.60 2khnA9 PHE 39 H 0.36 0.49 -0.28 -0.55 8.34 8.36 2khnA9 PHE 39 HA 0.03 0.00 0.47 -0.75 4.62 4.37 2khnA9 PHE 39 HB2 0.24 0.17 0.17 -0.04 3.15 3.69 2khnA9 PHE 39 HB3 0.10 0.13 0.11 -0.04 3.06 3.36 2khnA9 PHE 39 HD2 0.11 0.04 -0.09 -0.04 7.28 7.30 2khnA9 PHE 39 HE2 -0.11 -0.08 -0.13 -0.04 7.38 7.02 2khnA9 PHE 39 HZ -0.19 -0.13 -0.14 -0.04 7.32 6.83 2khnA9 HIS 40 H 0.33 0.46 -0.33 -0.55 8.41 8.32 2khnA9 HIS 40 HA 0.11 -0.01 0.45 -0.75 4.63 4.43 2khnA9 HIS 40 HB2 0.09 0.11 0.25 -0.04 3.26 3.67 2khnA9 HIS 40 HB3 0.07 0.14 0.15 -0.04 3.20 3.52 2khnA9 HIS 40 HD2 0.02 0.01 -0.08 -0.04 6.97 6.87 2khnA9 HIS 40 HE1 0.01 0.06 -0.01 -0.04 7.75 7.78 2khnA9 SER 41 H 0.20 0.29 -0.30 -0.55 8.46 8.11 2khnA9 SER 41 HA 0.11 0.05 0.46 -0.75 4.49 4.35 2khnA9 SER 41 HB2 0.12 0.13 0.11 -0.04 3.95 4.28 2khnA9 SER 41 HB3 0.07 -0.03 0.07 -0.04 3.93 4.00 2khnA9 LEU 42 H 0.10 0.26 -0.56 -0.55 8.37 7.62 2khnA9 LEU 42 HA 0.06 0.05 0.51 -0.75 4.35 4.22 2khnA9 LEU 42 HB2 -0.10 0.05 0.13 -0.04 1.64 1.68 2khnA9 LEU 42 HB3 -0.17 0.03 -0.08 -0.04 1.64 1.38 2khnA9 LEU 42 HG 0.16 0.01 0.03 -0.04 1.64 1.80 2khnA9 LEU 42 HD13 -0.80 -0.03 -0.07 -0.04 0.93 -0.01 2khnA9 LEU 42 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 2khnA9 LYS 43 H 0.01 0.25 -0.62 -0.55 8.42 7.50 2khnA9 LYS 43 HA -0.08 0.09 0.33 -0.75 4.32 3.92 2khnA9 LYS 43 HB2 -0.03 0.20 0.22 -0.04 1.87 2.22 2khnA9 LYS 43 HB3 -0.05 -0.09 0.12 -0.04 1.79 1.73 2khnA9 LYS 43 HG2 -0.02 -0.10 -0.01 -0.04 1.46 1.30 2khnA9 LYS 43 HG3 -0.02 0.02 0.03 -0.04 1.46 1.44 2khnA9 LYS 43 HD2 0.02 -0.10 -0.04 -0.04 1.69 1.53 2khnA9 LYS 43 HD3 0.02 0.09 -0.48 -0.04 1.68 1.27 2khnA9 LYS 43 HE2 -0.00 0.09 -0.18 -0.04 2.99 2.86 2khnA9 LYS 43 HE3 0.00 -0.13 -0.04 -0.04 2.99 2.78 2khnA9 PRO 44 HA -0.09 0.06 0.45 -0.51 4.44 4.36 2khnA9 PRO 44 HB2 -0.07 -0.39 -0.04 -0.04 2.28 1.74 2khnA9 PRO 44 HB3 0.27 0.07 -0.06 -0.04 2.02 2.25 2khnA9 PRO 44 HG2 -0.17 -0.04 0.05 -0.04 2.03 1.83 2khnA9 PRO 44 HG3 -0.05 0.07 -0.04 -0.04 2.03 1.98 2khnA9 PRO 44 HD2 -0.16 0.14 0.24 -0.04 3.68 3.86 2khnA9 PRO 44 HD3 0.07 0.46 0.16 -0.04 3.65 4.30 2khnA9 ILE 45 H -0.34 0.30 0.28 -0.55 8.25 7.93 2khnA9 ILE 45 HA -0.14 0.13 0.35 -0.75 4.18 3.77 2khnA9 ILE 45 HB -1.02 -0.09 0.13 -0.04 1.89 0.87 2khnA9 ILE 45 HG12 -0.20 0.07 0.08 -0.04 1.49 1.39 2khnA9 ILE 45 HG13 -0.39 0.03 0.20 -0.04 1.21 1.01 2khnA9 ILE 45 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.77 2khnA9 ILE 45 HD13 -0.32 -0.02 -0.01 -0.04 0.88 0.50 2khnA9 SER 46 H -0.26 0.02 -0.06 -0.55 8.46 7.61 2khnA9 SER 46 HA 0.17 0.19 0.48 -0.75 4.49 4.58 2khnA9 SER 46 HB2 0.34 0.09 -0.25 -0.04 3.95 4.10 2khnA9 SER 46 HB3 0.55 0.24 0.29 -0.04 3.93 4.97 2khnA9 GLY 47 H -0.03 0.25 -0.15 -0.55 8.43 7.95 2khnA9 GLY 47 HA2 -0.18 0.07 0.28 -0.51 4.01 3.67 2khnA9 GLY 47 HA3 0.03 0.26 0.58 -0.51 4.01 4.37 2khnA9 PHE 48 H 0.01 -0.11 -0.15 -0.55 8.34 7.54 2khnA9 PHE 48 HA 0.08 0.16 0.71 -0.75 4.62 4.82 2khnA9 PHE 48 HB2 -0.01 0.00 0.11 -0.04 3.15 3.21 2khnA9 PHE 48 HB3 0.01 0.11 -0.24 -0.04 3.06 2.89 2khnA9 PHE 48 HD2 0.02 0.15 -0.24 -0.04 7.28 7.17 2khnA9 PHE 48 HE2 0.04 0.12 -0.07 -0.04 7.38 7.42 2khnA9 PHE 48 HZ 0.00 -0.03 -0.07 -0.04 7.32 7.18 2khnA9 ILE 49 H 0.19 0.20 0.18 -0.55 8.25 8.27 2khnA9 ILE 49 HA -0.27 0.13 0.89 -0.75 4.18 4.18 2khnA9 ILE 49 HB -0.17 -0.08 0.15 -0.04 1.89 1.75 2khnA9 ILE 49 HG12 0.04 -0.14 -0.03 -0.04 1.49 1.32 2khnA9 ILE 49 HG13 -0.00 0.26 -0.08 -0.04 1.21 1.35 2khnA9 ILE 49 HG23 -0.27 0.02 -0.17 -0.04 0.93 0.46 2khnA9 ILE 49 HD13 -0.56 -0.00 -0.11 -0.04 0.88 0.17 2khnA9 THR 50 H -0.08 0.09 0.23 -0.55 8.28 7.97 2khnA9 THR 50 HA 0.08 0.29 0.90 -0.75 4.39 4.91 2khnA9 THR 50 HB 0.03 -0.14 0.24 -0.04 4.32 4.41 2khnA9 THR 50 HG23 0.15 0.04 -0.12 -0.04 1.22 1.25 2khnA9 GLY 51 H 0.04 0.19 0.25 -0.55 8.43 8.36 2khnA9 GLY 51 HA2 -0.05 0.13 0.42 -0.51 4.01 4.00 2khnA9 GLY 51 HA3 -0.00 0.20 0.46 -0.51 4.01 4.15 2khnA9 ASP 52 H -0.04 0.08 -0.08 -0.55 8.40 7.81 2khnA9 ASP 52 HA -0.09 0.14 0.52 -0.75 4.63 4.44 2khnA9 ASP 52 HB2 -0.04 0.03 0.10 -0.04 2.71 2.76 2khnA9 ASP 52 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.66 2khnA9 GLN 53 H -0.06 -0.02 -0.26 -0.55 8.47 7.58 2khnA9 GLN 53 HA -0.04 0.17 0.51 -0.75 4.36 4.24 2khnA9 GLN 53 HB2 -0.10 -0.40 0.28 -0.04 2.15 1.89 2khnA9 GLN 53 HB3 -0.14 0.11 0.02 -0.04 2.02 1.97 2khnA9 GLN 53 HG2 -0.16 -0.05 0.13 -0.04 2.40 2.29 2khnA9 GLN 53 HG3 -0.10 0.23 0.08 -0.04 2.39 2.55 2khnA9 GLN 53 HE21 -0.12 -0.08 0.06 -0.04 6.97 6.79 2khnA9 GLN 53 HE22 -0.07 0.03 0.00 -0.04 7.69 7.62 2khnA9 ALA 54 H -0.06 0.60 -0.07 -0.55 8.40 8.32 2khnA9 ALA 54 HA 0.14 0.06 0.49 -0.75 4.34 4.28 2khnA9 ALA 54 HB3 -0.11 0.04 0.01 -0.04 1.41 1.31 2khnA9 ARG 55 H -0.17 0.64 -0.10 -0.55 8.46 8.27 2khnA9 ARG 55 HA -0.19 -0.01 0.39 -0.75 4.34 3.78 2khnA9 ARG 55 HB2 -0.24 0.04 0.16 -0.04 1.90 1.81 2khnA9 ARG 55 HB3 -0.11 0.10 0.27 -0.04 1.80 2.01 2khnA9 ARG 55 HG2 -0.13 -0.03 0.00 -0.04 1.67 1.46 2khnA9 ARG 55 HG3 -0.11 0.03 -0.24 -0.04 1.67 1.31 2khnA9 ARG 55 HD2 -0.10 -0.03 0.05 -0.04 3.22 3.09 2khnA9 ARG 55 HD3 -0.20 -0.01 0.02 -0.04 3.22 2.99 2khnA9 ASN 56 H 0.00 0.58 -0.22 -0.55 8.53 8.35 2khnA9 ASN 56 HA 0.09 0.00 0.38 -0.75 4.76 4.48 2khnA9 ASN 56 HB2 0.00 -0.01 0.13 -0.04 2.88 2.97 2khnA9 ASN 56 HB3 0.04 0.11 0.16 -0.04 2.79 3.06 2khnA9 ASN 56 HD21 0.06 0.07 -0.18 -0.04 7.03 6.95 2khnA9 ASN 56 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.69 2khnA9 PHE 57 H 0.22 0.42 -0.28 -0.55 8.34 8.15 2khnA9 PHE 57 HA 0.02 0.08 0.44 -0.75 4.62 4.40 2khnA9 PHE 57 HB2 -0.01 0.07 0.12 -0.04 3.15 3.29 2khnA9 PHE 57 HB3 0.14 0.02 0.19 -0.04 3.06 3.36 2khnA9 PHE 57 HD2 -0.18 0.02 -0.14 -0.04 7.28 6.94 2khnA9 PHE 57 HE2 -0.13 -0.00 -0.12 -0.04 7.38 7.09 2khnA9 PHE 57 HZ -0.07 -0.02 -0.07 -0.04 7.32 7.12 2khnA9 PHE 58 H 0.53 0.77 -0.00 -0.55 8.34 9.09 2khnA9 PHE 58 HA 0.02 0.02 0.38 -0.75 4.62 4.29 2khnA9 PHE 58 HB2 -0.01 0.10 0.11 -0.04 3.15 3.31 2khnA9 PHE 58 HB3 0.03 -0.07 -0.03 -0.04 3.06 2.94 2khnA9 PHE 58 HD2 0.08 0.18 0.04 -0.04 7.28 7.55 2khnA9 PHE 58 HE2 0.13 -0.04 -0.06 -0.04 7.38 7.37 2khnA9 PHE 58 HZ 0.22 -0.03 -0.15 -0.04 7.32 7.33 2khnA9 PHE 59 H 0.26 0.58 -0.24 -0.55 8.34 8.39 2khnA9 PHE 59 HA 0.01 -0.00 0.43 -0.75 4.62 4.30 2khnA9 PHE 59 HB2 -0.00 -0.01 0.10 -0.04 3.15 3.19 2khnA9 PHE 59 HB3 -0.01 0.12 0.11 -0.04 3.06 3.24 2khnA9 PHE 59 HD2 -0.02 0.02 -0.03 -0.04 7.28 7.21 2khnA9 PHE 59 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 2khnA9 PHE 59 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2khnA9 GLN 60 H -0.01 0.36 -0.48 -0.55 8.47 7.78 2khnA9 GLN 60 HA -0.21 0.01 0.38 -0.75 4.36 3.78 2khnA9 GLN 60 HB2 -0.04 0.11 0.15 -0.04 2.15 2.34 2khnA9 GLN 60 HB3 -0.26 0.11 0.13 -0.04 2.02 1.95 2khnA9 GLN 60 HG2 -0.16 -0.02 0.15 -0.04 2.40 2.33 2khnA9 GLN 60 HG3 -0.08 -0.06 0.08 -0.04 2.39 2.28 2khnA9 GLN 60 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.94 2khnA9 GLN 60 HE22 -0.04 -0.05 0.01 -0.04 7.69 7.58 2khnA9 SER 61 H -0.20 0.26 -0.79 -0.55 8.46 7.19 2khnA9 SER 61 HA -0.24 0.12 0.64 -0.75 4.49 4.26 2khnA9 SER 61 HB2 -0.16 -0.04 0.03 -0.04 3.95 3.75 2khnA9 SER 61 HB3 -0.28 0.03 0.08 -0.04 3.93 3.72 2khnA9 GLY 62 H -0.19 0.24 0.04 -0.55 8.43 7.97 2khnA9 GLY 62 HA2 -0.18 0.01 0.29 -0.51 4.01 3.63 2khnA9 GLY 62 HA3 -0.12 0.20 0.86 -0.51 4.01 4.45 2khnA9 LEU 63 H -0.07 0.03 -0.03 -0.55 8.37 7.74 2khnA9 LEU 63 HA -0.02 0.17 0.65 -0.75 4.35 4.40 2khnA9 LEU 63 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 2khnA9 LEU 63 HB3 0.04 -0.01 0.01 -0.04 1.64 1.63 2khnA9 LEU 63 HG -0.04 0.01 -0.13 -0.04 1.64 1.44 2khnA9 LEU 63 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 2khnA9 LEU 63 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2khnA9 PRO 64 HA 0.03 0.12 0.49 -0.51 4.44 4.57 2khnA9 PRO 64 HB2 0.04 -0.08 0.02 -0.04 2.28 2.22 2khnA9 PRO 64 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 2khnA9 PRO 64 HG2 0.04 -0.10 0.09 -0.04 2.03 2.02 2khnA9 PRO 64 HG3 0.02 0.11 0.10 -0.04 2.03 2.21 2khnA9 PRO 64 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 2khnA9 PRO 64 HD3 0.01 0.25 0.21 -0.04 3.65 4.08 2khnA9 GLN 65 H 0.06 0.17 0.18 -0.55 8.47 8.33 2khnA9 GLN 65 HA 0.10 0.10 0.28 -0.75 4.36 4.09 2khnA9 GLN 65 HB2 0.08 0.07 0.13 -0.04 2.15 2.38 2khnA9 GLN 65 HB3 0.06 0.02 0.14 -0.04 2.02 2.20 2khnA9 GLN 65 HG2 0.06 -0.00 -0.22 -0.04 2.40 2.19 2khnA9 GLN 65 HG3 0.05 -0.03 0.01 -0.04 2.39 2.39 2khnA9 GLN 65 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 2khnA9 GLN 65 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2khnA9 PRO 66 HA 0.06 0.08 0.42 -0.51 4.44 4.49 2khnA9 PRO 66 HB2 0.05 0.05 -0.02 -0.04 2.28 2.31 2khnA9 PRO 66 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 2khnA9 PRO 66 HG2 0.04 0.08 0.04 -0.04 2.03 2.14 2khnA9 PRO 66 HG3 0.04 0.07 0.06 -0.04 2.03 2.15 2khnA9 PRO 66 HD2 0.05 0.02 -0.05 -0.04 3.68 3.66 2khnA9 PRO 66 HD3 0.05 0.11 0.13 -0.04 3.65 3.90 2khnA9 VAL 67 H 0.07 0.18 -0.41 -0.55 8.24 7.53 2khnA9 VAL 67 HA 0.08 0.08 0.44 -0.75 4.13 3.98 2khnA9 VAL 67 HB 0.07 0.18 0.08 -0.04 2.12 2.41 2khnA9 VAL 67 HG13 0.08 0.01 -0.11 -0.04 0.97 0.90 2khnA9 VAL 67 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 2khnA9 LEU 68 H 0.12 0.52 -0.12 -0.55 8.37 8.34 2khnA9 LEU 68 HA 0.35 0.04 0.39 -0.75 4.35 4.38 2khnA9 LEU 68 HB2 0.14 0.07 0.13 -0.04 1.64 1.94 2khnA9 LEU 68 HB3 0.29 -0.06 -0.04 -0.04 1.64 1.79 2khnA9 LEU 68 HG 0.13 0.23 -0.31 -0.04 1.64 1.64 2khnA9 LEU 68 HD13 0.17 -0.02 -0.21 -0.04 0.93 0.82 2khnA9 LEU 68 HD23 0.22 -0.04 -0.01 -0.04 0.89 1.02 2khnA9 ALA 69 H 0.13 0.77 -0.10 -0.55 8.40 8.65 2khnA9 ALA 69 HA 0.24 -0.02 0.37 -0.75 4.34 4.18 2khnA9 ALA 69 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 2khnA9 GLN 70 H 0.13 0.37 -0.43 -0.55 8.47 7.99 2khnA9 GLN 70 HA 0.08 0.03 0.42 -0.75 4.36 4.13 2khnA9 GLN 70 HB2 0.09 0.13 0.18 -0.04 2.15 2.50 2khnA9 GLN 70 HB3 0.11 0.12 0.12 -0.04 2.02 2.33 2khnA9 GLN 70 HG2 0.06 -0.05 0.01 -0.04 2.40 2.38 2khnA9 GLN 70 HG3 0.06 -0.03 0.01 -0.04 2.39 2.39 2khnA9 GLN 70 HE21 0.06 -0.09 -0.07 -0.04 6.97 6.82 2khnA9 GLN 70 HE22 0.07 0.12 -0.20 -0.04 7.69 7.63 2khnA9 ILE 71 H 0.21 0.50 -0.16 -0.55 8.25 8.26 2khnA9 ILE 71 HA 0.18 0.05 0.37 -0.75 4.18 4.04 2khnA9 ILE 71 HB 0.52 0.12 0.15 -0.04 1.89 2.64 2khnA9 ILE 71 HG12 0.14 -0.05 -0.06 -0.04 1.49 1.47 2khnA9 ILE 71 HG13 0.17 0.20 0.06 -0.04 1.21 1.59 2khnA9 ILE 71 HG23 0.22 -0.03 -0.10 -0.04 0.93 0.98 2khnA9 ILE 71 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.75 2khnA9 TRP 72 H 0.37 0.69 -0.12 -0.55 7.97 8.37 2khnA9 TRP 72 HA 0.12 -0.04 0.35 -0.75 4.62 4.30 2khnA9 TRP 72 HB2 -0.72 0.06 0.03 -0.04 3.23 2.56 2khnA9 TRP 72 HB3 -0.17 0.08 0.10 -0.04 3.23 3.19 2khnA9 TRP 72 HD1 -0.00 -0.03 0.00 -0.04 7.22 7.15 2khnA9 TRP 72 HE1 -0.01 -0.17 -0.18 -0.04 10.20 9.80 2khnA9 TRP 72 HE3 -0.14 0.04 -0.04 -0.04 7.59 7.41 2khnA9 TRP 72 HZ2 -0.03 -0.03 -0.04 -0.04 7.44 7.29 2khnA9 TRP 72 HZ3 -0.06 0.01 -0.03 -0.04 7.13 7.01 2khnA9 TRP 72 HH2 -0.04 0.02 0.02 -0.04 7.19 7.14 2khnA9 ALA 73 H 0.09 0.66 -0.19 -0.55 8.40 8.42 2khnA9 ALA 73 HA -0.36 -0.02 0.35 -0.75 4.34 3.56 2khnA9 ALA 73 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 2khnA9 LEU 74 H 0.06 0.28 -0.53 -0.55 8.37 7.63 2khnA9 LEU 74 HA 0.01 0.09 0.49 -0.75 4.35 4.19 2khnA9 LEU 74 HB2 0.09 0.17 0.16 -0.04 1.64 2.03 2khnA9 LEU 74 HB3 0.08 -0.06 -0.10 -0.04 1.64 1.51 2khnA9 LEU 74 HG 0.04 0.03 -0.01 -0.04 1.64 1.66 2khnA9 LEU 74 HD13 0.08 0.02 -0.11 -0.04 0.93 0.87 2khnA9 LEU 74 HD23 0.02 -0.04 -0.29 -0.04 0.89 0.55 2khnA9 ALA 75 H 0.13 0.61 -0.04 -0.55 8.40 8.56 2khnA9 ALA 75 HA 0.08 0.04 0.31 -0.75 4.34 4.02 2khnA9 ALA 75 HB3 0.22 0.02 0.04 -0.04 1.41 1.65 2khnA9 ASP 76 H 0.02 0.77 -0.06 -0.55 8.40 8.58 2khnA9 ASP 76 HA 0.06 -0.14 0.65 -0.75 4.63 4.45 2khnA9 ASP 76 HB2 -0.10 0.06 0.11 -0.04 2.71 2.73 2khnA9 ASP 76 HB3 -0.48 0.20 0.19 -0.04 2.70 2.58 2khnA9 MET 77 H 0.02 0.33 0.20 -0.55 8.47 8.47 2khnA9 MET 77 HA -0.03 0.28 0.22 -0.75 4.52 4.24 2khnA9 MET 77 HB2 0.01 -0.18 0.14 -0.04 2.15 2.09 2khnA9 MET 77 HB3 -0.00 0.02 0.01 -0.04 2.03 2.02 2khnA9 MET 77 HG2 0.00 0.13 0.05 -0.04 2.63 2.77 2khnA9 MET 77 HG3 0.02 0.23 0.09 -0.04 2.56 2.86 2khnA9 MET 77 HE3 0.03 -0.02 0.01 -0.04 2.10 2.08 2khnA9 ASN 78 H -0.00 -0.02 0.01 -0.55 8.53 7.97 2khnA9 ASN 78 HA -0.02 0.22 0.56 -0.75 4.76 4.76 2khnA9 ASN 78 HB2 -0.01 0.07 0.05 -0.04 2.88 2.96 2khnA9 ASN 78 HB3 0.00 0.04 0.07 -0.04 2.79 2.87 2khnA9 ASN 78 HD21 0.02 0.11 0.02 -0.04 7.03 7.15 2khnA9 ASN 78 HD22 0.04 -0.14 0.03 -0.04 7.74 7.63 2khnA9 ASN 79 H -0.06 -0.05 -0.90 -0.55 8.53 6.98 2khnA9 ASN 79 HA -0.17 -0.11 0.27 -0.75 4.76 4.00 2khnA9 ASN 79 HB2 -0.16 0.27 -0.04 -0.04 2.88 2.91 2khnA9 ASN 79 HB3 -0.10 0.10 0.06 -0.04 2.79 2.81 2khnA9 ASN 79 HD21 -0.19 -0.05 -0.02 -0.04 7.03 6.72 2khnA9 ASN 79 HD22 -0.13 0.04 0.02 -0.04 7.74 7.63 2khnA9 ASP 80 H -0.01 -0.09 -0.03 -0.55 8.40 7.73 2khnA9 ASP 80 HA -0.00 0.37 0.84 -0.75 4.63 5.08 2khnA9 ASP 80 HB2 0.02 0.11 0.00 -0.04 2.71 2.79 2khnA9 ASP 80 HB3 0.06 -0.26 0.06 -0.04 2.70 2.51 2khnA9 GLY 81 H 0.03 -0.03 0.01 -0.55 8.43 7.90 2khnA9 GLY 81 HA2 0.31 0.09 0.27 -0.51 4.01 4.17 2khnA9 GLY 81 HA3 0.18 0.28 0.66 -0.51 4.01 4.62 2khnA9 ARG 82 H 0.16 -0.05 -0.31 -0.55 8.46 7.71 2khnA9 ARG 82 HA 0.15 0.11 0.84 -0.75 4.34 4.69 2khnA9 ARG 82 HB2 0.10 0.01 -0.06 -0.04 1.90 1.90 2khnA9 ARG 82 HB3 0.11 0.14 -0.08 -0.04 1.80 1.94 2khnA9 ARG 82 HG2 0.09 0.03 0.10 -0.04 1.67 1.85 2khnA9 ARG 82 HG3 0.09 -0.14 0.08 -0.04 1.67 1.65 2khnA9 ARG 82 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 2khnA9 ARG 82 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 2khnA9 MET 83 H 0.23 -0.19 -0.03 -0.55 8.47 7.92 2khnA9 MET 83 HA 0.22 -0.12 0.36 -0.75 4.52 4.23 2khnA9 MET 83 HB2 0.50 0.00 -0.16 -0.04 2.15 2.45 2khnA9 MET 83 HB3 0.23 0.22 -0.10 -0.04 2.03 2.34 2khnA9 MET 83 HG2 0.27 0.05 -0.24 -0.04 2.63 2.66 2khnA9 MET 83 HG3 0.30 -0.08 -0.24 -0.04 2.56 2.49 2khnA9 MET 83 HE3 0.66 0.01 -0.16 -0.04 2.10 2.57 2khnA9 ASP 84 H 0.14 -0.01 0.11 -0.55 8.40 8.09 2khnA9 ASP 84 HA 0.14 0.25 0.55 -0.75 4.63 4.82 2khnA9 ASP 84 HB2 0.08 0.10 0.12 -0.04 2.71 2.96 2khnA9 ASP 84 HB3 0.10 -0.09 0.14 -0.04 2.70 2.81 2khnA9 GLN 85 H 0.16 0.24 0.20 -0.55 8.47 8.52 2khnA9 GLN 85 HA 0.40 0.13 0.36 -0.75 4.36 4.49 2khnA9 GLN 85 HB2 0.14 -0.01 0.13 -0.04 2.15 2.37 2khnA9 GLN 85 HB3 0.18 0.08 0.06 -0.04 2.02 2.30 2khnA9 GLN 85 HG2 -0.02 0.20 0.11 -0.04 2.40 2.64 2khnA9 GLN 85 HG3 0.27 -0.01 0.04 -0.04 2.39 2.64 2khnA9 GLN 85 HE21 0.15 -0.05 0.11 -0.04 6.97 7.15 2khnA9 GLN 85 HE22 0.13 0.12 0.13 -0.04 7.69 8.03 2khnA9 VAL 86 H 0.14 0.00 -0.24 -0.55 8.24 7.60 2khnA9 VAL 86 HA 0.12 0.21 0.60 -0.75 4.13 4.30 2khnA9 VAL 86 HB 0.08 -0.12 0.07 -0.04 2.12 2.11 2khnA9 VAL 86 HG13 0.06 0.04 -0.06 -0.04 0.97 0.97 2khnA9 VAL 86 HG23 0.07 0.02 0.03 -0.04 0.95 1.03 2khnA9 GLU 87 H 0.13 -0.04 -0.22 -0.55 8.60 7.93 2khnA9 GLU 87 HA 0.08 0.23 0.46 -0.75 4.29 4.30 2khnA9 GLU 87 HB2 0.19 0.03 0.01 -0.04 2.09 2.27 2khnA9 GLU 87 HB3 0.12 0.23 0.08 -0.04 1.99 2.38 2khnA9 GLU 87 HG2 0.11 -0.09 0.16 -0.04 2.34 2.47 2khnA9 GLU 87 HG3 0.10 -0.18 0.16 -0.04 2.34 2.38 2khnA9 PHE 88 H 0.27 0.56 -0.20 -0.55 8.34 8.42 2khnA9 PHE 88 HA 0.01 0.04 0.41 -0.75 4.62 4.32 2khnA9 PHE 88 HB2 0.00 0.03 -0.07 -0.04 3.15 3.08 2khnA9 PHE 88 HB3 0.13 0.05 -0.01 -0.04 3.06 3.19 2khnA9 PHE 88 HD2 -0.07 0.02 -0.15 -0.04 7.28 7.04 2khnA9 PHE 88 HE2 -0.95 0.05 -0.08 -0.04 7.38 6.37 2khnA9 PHE 88 HZ -1.33 0.07 -0.09 -0.04 7.32 5.92 2khnA9 SER 89 H 0.13 0.23 -0.58 -0.55 8.46 7.69 2khnA9 SER 89 HA -0.56 0.02 0.32 -0.75 4.49 3.52 2khnA9 SER 89 HB2 0.10 0.14 0.23 -0.04 3.95 4.38 2khnA9 SER 89 HB3 0.01 0.19 0.15 -0.04 3.93 4.25 2khnA9 ILE 90 H -0.06 0.28 -0.46 -0.55 8.25 7.46 2khnA9 ILE 90 HA -0.06 0.16 0.66 -0.75 4.18 4.18 2khnA9 ILE 90 HB 0.01 0.05 0.01 -0.04 1.89 1.92 2khnA9 ILE 90 HG12 0.05 -0.06 0.04 -0.04 1.49 1.48 2khnA9 ILE 90 HG13 0.05 0.01 0.04 -0.04 1.21 1.27 2khnA9 ILE 90 HG23 0.03 0.04 -0.01 -0.04 0.93 0.95 2khnA9 ILE 90 HD13 0.05 0.01 -0.08 -0.04 0.88 0.81 2khnA9 ALA 91 H -0.20 0.23 -0.40 -0.55 8.40 7.49 2khnA9 ALA 91 HA -0.01 0.08 0.35 -0.75 4.34 4.01 2khnA9 ALA 91 HB3 -0.14 0.04 0.07 -0.04 1.41 1.34 2khnA9 MET 92 H -0.49 0.43 -0.14 -0.55 8.47 7.72 2khnA9 MET 92 HA -0.21 0.04 0.26 -0.75 4.52 3.85 2khnA9 MET 92 HB2 -0.57 0.12 0.08 -0.04 2.15 1.75 2khnA9 MET 92 HB3 -0.15 0.05 -0.06 -0.04 2.03 1.82 2khnA9 MET 92 HG2 -0.05 0.00 -0.01 -0.04 2.63 2.53 2khnA9 MET 92 HG3 0.04 0.02 -0.00 -0.04 2.56 2.58 2khnA9 MET 92 HE3 0.21 0.02 -0.03 -0.04 2.10 2.26 2khnA9 LYS 93 H -0.14 0.20 -0.53 -0.55 8.42 7.39 2khnA9 LYS 93 HA -0.10 0.06 0.41 -0.75 4.32 3.94 2khnA9 LYS 93 HB2 -0.03 0.22 0.07 -0.04 1.87 2.10 2khnA9 LYS 93 HB3 -0.08 -0.02 -0.05 -0.04 1.79 1.60 2khnA9 LYS 93 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 2khnA9 LYS 93 HG3 -0.00 0.05 0.01 -0.04 1.46 1.48 2khnA9 LYS 93 HD2 -0.13 0.00 -0.00 -0.04 1.69 1.52 2khnA9 LYS 93 HD3 -0.08 -0.08 0.01 -0.04 1.68 1.49 2khnA9 LYS 93 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.85 2khnA9 LYS 93 HE3 0.02 0.02 -0.19 -0.04 2.99 2.80 2khnA9 LEU 94 H -0.04 0.33 -0.23 -0.55 8.37 7.88 2khnA9 LEU 94 HA -0.01 0.02 0.27 -0.75 4.35 3.87 2khnA9 LEU 94 HB2 0.04 0.12 0.15 -0.04 1.64 1.92 2khnA9 LEU 94 HB3 0.06 -0.00 -0.07 -0.04 1.64 1.59 2khnA9 LEU 94 HG 0.11 -0.04 -0.03 -0.04 1.64 1.64 2khnA9 LEU 94 HD13 0.18 0.01 -0.07 -0.04 0.93 1.01 2khnA9 LEU 94 HD23 0.13 0.01 -0.04 -0.04 0.89 0.94 2khnA9 ILE 95 H -0.07 0.43 -0.17 -0.55 8.25 7.89 2khnA9 ILE 95 HA -0.06 0.02 0.33 -0.75 4.18 3.72 2khnA9 ILE 95 HB -0.07 0.07 0.09 -0.04 1.89 1.94 2khnA9 ILE 95 HG12 -0.17 0.27 0.02 -0.04 1.49 1.57 2khnA9 ILE 95 HG13 -0.09 -0.02 -0.10 -0.04 1.21 0.96 2khnA9 ILE 95 HG23 -0.19 0.01 -0.11 -0.04 0.93 0.60 2khnA9 ILE 95 HD13 -0.47 -0.02 -0.04 -0.04 0.88 0.31 2khnA9 LYS 96 H -0.07 0.42 -0.20 -0.55 8.42 8.01 2khnA9 LYS 96 HA -0.07 0.08 0.41 -0.75 4.32 3.99 2khnA9 LYS 96 HB2 -0.06 0.09 0.13 -0.04 1.87 1.99 2khnA9 LYS 96 HB3 -0.09 0.06 0.06 -0.04 1.79 1.77 2khnA9 LYS 96 HG2 -0.06 0.01 0.05 -0.04 1.46 1.42 2khnA9 LYS 96 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.36 2khnA9 LYS 96 HD2 -0.09 -0.00 -0.12 -0.04 1.69 1.44 2khnA9 LYS 96 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.55 2khnA9 LYS 96 HE2 -0.06 0.03 0.01 -0.04 2.99 2.92 2khnA9 LYS 96 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.85 2khnA9 LEU 97 H -0.10 0.44 -0.21 -0.55 8.37 7.96 2khnA9 LEU 97 HA -0.16 0.01 0.33 -0.75 4.35 3.77 2khnA9 LEU 97 HB2 -0.29 0.19 0.09 -0.04 1.64 1.59 2khnA9 LEU 97 HB3 -0.13 0.02 0.07 -0.04 1.64 1.57 2khnA9 LEU 97 HG -0.37 -0.07 -0.13 -0.04 1.64 1.03 2khnA9 LEU 97 HD13 -0.92 -0.01 -0.02 -0.04 0.93 -0.06 2khnA9 LEU 97 HD23 -0.65 -0.00 -0.12 -0.04 0.89 0.08 2khnA9 LYS 98 H -0.00 0.76 -0.10 -0.55 8.42 8.51 2khnA9 LYS 98 HA 0.11 -0.06 0.59 -0.75 4.32 4.21 2khnA9 LYS 98 HB2 0.04 0.11 0.09 -0.04 1.87 2.06 2khnA9 LYS 98 HB3 0.06 -0.05 0.06 -0.04 1.79 1.82 2khnA9 LYS 98 HG2 0.11 0.12 -0.01 -0.04 1.46 1.64 2khnA9 LYS 98 HG3 0.07 0.09 0.03 -0.04 1.46 1.60 2khnA9 LYS 98 HD2 0.10 -0.06 -0.03 -0.04 1.69 1.66 2khnA9 LYS 98 HD3 0.09 -0.01 -0.04 -0.04 1.68 1.68 2khnA9 LYS 98 HE2 0.08 -0.07 0.04 -0.04 2.99 3.00 2khnA9 LYS 98 HE3 0.07 -0.01 0.04 -0.04 2.99 3.05 2khnA9 LEU 99 H -0.00 0.33 -0.35 -0.55 8.37 7.80 2khnA9 LEU 99 HA -0.01 0.03 0.48 -0.75 4.35 4.09 2khnA9 LEU 99 HB2 -0.03 0.22 0.17 -0.04 1.64 1.96 2khnA9 LEU 99 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 2khnA9 LEU 99 HG -0.05 0.24 0.11 -0.04 1.64 1.90 2khnA9 LEU 99 HD13 -0.08 -0.04 -0.00 -0.04 0.93 0.77 2khnA9 LEU 99 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.71 2khnA9 GLN 100 H 0.04 0.29 -0.36 -0.55 8.47 7.90 2khnA9 GLN 100 HA 0.03 0.05 0.52 -0.75 4.36 4.20 2khnA9 GLN 100 HB2 0.05 -0.03 0.09 -0.04 2.15 2.22 2khnA9 GLN 100 HB3 0.22 0.15 0.11 -0.04 2.02 2.47 2khnA9 GLN 100 HG2 0.23 -0.07 -0.01 -0.04 2.40 2.51 2khnA9 GLN 100 HG3 0.17 0.02 -0.14 -0.04 2.39 2.40 2khnA9 GLN 100 HE21 0.02 -0.04 0.05 -0.04 6.97 6.95 2khnA9 GLN 100 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 2khnA9 GLY 101 H 0.11 0.11 -0.30 -0.55 8.43 7.81 2khnA9 GLY 101 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 2khnA9 GLY 101 HA3 -0.05 0.14 0.91 -0.51 4.01 4.50 2khnA9 TYR 102 H 0.22 0.15 0.22 -0.55 8.29 8.33 2khnA9 TYR 102 HA 0.04 0.18 0.96 -0.75 4.56 4.99 2khnA9 TYR 102 HB2 0.00 0.00 -0.16 -0.04 3.06 2.86 2khnA9 TYR 102 HB3 0.09 0.01 -0.02 -0.04 2.98 3.02 2khnA9 TYR 102 HD2 0.03 0.08 -0.07 -0.04 7.15 7.15 2khnA9 TYR 102 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.71 2khnA9 GLN 103 H 0.21 0.15 0.14 -0.55 8.47 8.43 2khnA9 GLN 103 HA 0.12 0.21 0.93 -0.75 4.36 4.86 2khnA9 GLN 103 HB2 0.07 0.03 -0.04 -0.04 2.15 2.17 2khnA9 GLN 103 HB3 0.06 0.04 -0.05 -0.04 2.02 2.04 2khnA9 GLN 103 HG2 0.04 0.01 -0.02 -0.04 2.40 2.38 2khnA9 GLN 103 HG3 0.06 -0.01 0.05 -0.04 2.39 2.45 2khnA9 GLN 103 HE21 0.19 -0.04 0.15 -0.04 6.97 7.23 2khnA9 GLN 103 HE22 0.17 -0.02 0.05 -0.04 7.69 7.85 2khnA9 LEU 104 H 0.10 0.22 0.16 -0.55 8.37 8.30 2khnA9 LEU 104 HA 0.12 0.18 0.87 -0.75 4.35 4.76 2khnA9 LEU 104 HB2 0.12 -0.04 -0.00 -0.04 1.64 1.68 2khnA9 LEU 104 HB3 0.11 0.15 -0.03 -0.04 1.64 1.82 2khnA9 LEU 104 HG 0.21 -0.02 -0.10 -0.04 1.64 1.69 2khnA9 LEU 104 HD13 0.42 0.06 0.00 -0.04 0.93 1.38 2khnA9 LEU 104 HD23 0.19 -0.06 -0.47 -0.04 0.89 0.51 2khnA9 PRO 105 HA 0.02 0.16 0.66 -0.51 4.44 4.77 2khnA9 PRO 105 HB2 -0.01 -0.13 0.19 -0.04 2.28 2.29 2khnA9 PRO 105 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2khnA9 PRO 105 HG2 -0.03 0.27 0.02 -0.04 2.03 2.24 2khnA9 PRO 105 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2khnA9 PRO 105 HD2 0.01 0.12 0.10 -0.04 3.68 3.87 2khnA9 PRO 105 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 2khnA9 SER 106 H 0.00 0.13 0.10 -0.55 8.46 8.15 2khnA9 SER 106 HA 0.01 0.23 0.63 -0.75 4.49 4.61 2khnA9 SER 106 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 2khnA9 SER 106 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 2khnA9 ALA 107 H -0.01 0.03 -0.49 -0.55 8.40 7.38 2khnA9 ALA 107 HA -0.02 0.18 0.73 -0.75 4.34 4.48 2khnA9 ALA 107 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 2khnA9 LEU 108 H -0.02 0.18 0.03 -0.55 8.37 8.02 2khnA9 LEU 108 HA -0.10 0.12 0.63 -0.75 4.35 4.25 2khnA9 LEU 108 HB2 0.01 0.02 0.04 -0.04 1.64 1.66 2khnA9 LEU 108 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 2khnA9 LEU 108 HG 0.04 -0.00 -0.13 -0.04 1.64 1.51 2khnA9 LEU 108 HD13 0.09 0.01 -0.09 -0.04 0.93 0.90 2khnA9 LEU 108 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 2khnA9 PRO 109 HA -0.15 0.12 0.37 -0.51 4.44 4.27 2khnA9 PRO 109 HB2 -0.18 -0.19 0.01 -0.04 2.28 1.89 2khnA9 PRO 109 HB3 -0.36 0.06 0.13 -0.04 2.02 1.82 2khnA9 PRO 109 HG2 -0.18 0.01 0.08 -0.04 2.03 1.90 2khnA9 PRO 109 HG3 -1.05 0.05 0.08 -0.04 2.03 1.07 2khnA9 PRO 109 HD2 -0.23 0.11 0.22 -0.04 3.68 3.75 2khnA9 PRO 109 HD3 -0.50 0.18 0.20 -0.04 3.65 3.49 2khnA9 PRO 110 HA -0.02 0.20 0.38 -0.51 4.44 4.49 2khnA9 PRO 110 HB2 -0.02 0.01 -0.05 -0.04 2.28 2.19 2khnA9 PRO 110 HB3 -0.02 0.09 0.08 -0.04 2.02 2.12 2khnA9 PRO 110 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 2khnA9 PRO 110 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 2khnA9 PRO 110 HD2 -0.10 0.05 0.22 -0.04 3.68 3.81 2khnA9 PRO 110 HD3 -0.07 0.22 0.18 -0.04 3.65 3.93 2khnA9 VAL 111 H -0.03 0.11 -0.27 -0.55 8.24 7.50 2khnA9 VAL 111 HA 0.02 0.06 0.28 -0.75 4.13 3.74 2khnA9 VAL 111 HB 0.05 0.05 -0.08 -0.04 2.12 2.10 2khnA9 VAL 111 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.87 2khnA9 VAL 111 HG23 -0.00 -0.00 0.00 -0.04 0.95 0.90 2khnA9 MET 112 H 0.03 0.18 -0.39 -0.55 8.47 7.75 2khnA9 MET 112 HA 0.08 0.05 0.31 -0.75 4.52 4.21 2khnA9 MET 112 HB2 0.07 0.08 -0.01 -0.04 2.15 2.24 2khnA9 MET 112 HB3 0.09 0.01 0.06 -0.04 2.03 2.14 2khnA9 MET 112 HG2 0.23 0.46 0.09 -0.04 2.63 3.38 2khnA9 MET 112 HG3 0.11 -0.15 0.01 -0.04 2.56 2.49 2khnA9 MET 112 HE3 0.15 0.01 0.02 -0.04 2.10 2.24 2khnA9 LYS 113 H 0.03 0.13 -0.41 -0.55 8.42 7.62 2khnA9 LYS 113 HA 0.03 0.14 0.77 -0.75 4.32 4.51 2khnA9 LYS 113 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 2khnA9 LYS 113 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.68 2khnA9 LYS 113 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 2khnA9 LYS 113 HG3 0.01 0.35 0.02 -0.04 1.46 1.80 2khnA9 LYS 113 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.56 2khnA9 LYS 113 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2khnA9 LYS 113 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.89 2khnA9 LYS 113 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.89 2khnA9 GLN 114 H 0.02 0.17 -0.10 -0.55 8.47 8.02 2khnA9 GLN 114 HA 0.02 -0.04 0.29 -0.75 4.36 3.87 2khnA9 GLN 114 HB2 0.02 0.26 0.21 -0.04 2.15 2.60 2khnA9 GLN 114 HB3 0.02 -0.20 0.23 -0.04 2.02 2.03 2khnA9 GLN 114 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 2khnA9 GLN 114 HG3 0.03 0.06 -0.42 -0.04 2.39 2.02 2khnA9 GLN 114 HE21 0.03 0.09 -0.08 -0.04 6.97 6.97 2khnA9 GLN 114 HE22 0.03 -0.07 -0.00 -0.04 7.69 7.61 2khnA9 GLN 115 H 0.01 0.05 0.14 -0.55 8.47 8.12 2khnA9 GLN 115 HA 0.01 0.22 0.80 -0.75 4.36 4.63 2khnA9 GLN 115 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 2khnA9 GLN 115 HB3 0.01 -0.05 0.10 -0.04 2.02 2.03 2khnA9 GLN 115 HG2 0.01 -0.01 -0.36 -0.04 2.40 1.99 2khnA9 GLN 115 HG3 0.00 0.05 -0.01 -0.04 2.39 2.39 2khnA9 GLN 115 HE21 0.00 0.03 -0.15 -0.04 6.97 6.82 2khnA9 GLN 115 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 2khnA9 PRO 116 HA 0.01 0.15 0.42 -0.51 4.44 4.52 2khnA9 PRO 116 HB2 0.01 -0.02 0.20 -0.04 2.28 2.42 2khnA9 PRO 116 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2khnA9 PRO 116 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2khnA9 PRO 116 HG3 0.01 0.10 0.03 -0.04 2.03 2.13 2khnA9 PRO 116 HD2 0.00 0.03 0.10 -0.04 3.68 3.78 2khnA9 PRO 116 HD3 0.01 0.26 0.21 -0.04 3.65 4.09 2khnA9 VAL 117 H 0.01 0.70 0.07 -0.55 8.24 8.47 2khnA9 VAL 117 HA 0.01 -0.02 0.51 -0.75 4.13 3.87 2khnA9 VAL 117 HB 0.01 -0.05 0.01 -0.04 2.12 2.05 2khnA9 VAL 117 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.88 2khnA9 VAL 117 HG23 0.01 0.07 0.17 -0.04 0.95 1.16 2khnA9 ALA 118 H 0.01 0.21 0.15 -0.55 8.40 8.22 2khnA9 ALA 118 HA 0.01 0.19 0.69 -0.75 4.34 4.47 2khnA9 ALA 118 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 2khnA9 ILE 119 H 0.00 0.05 -0.01 -0.55 8.25 7.75 2khnA9 ILE 119 HA 0.00 0.02 0.35 -0.75 4.18 3.80 2khnA9 ILE 119 HB 0.00 0.28 0.21 -0.04 1.89 2.34 2khnA9 ILE 119 HG12 0.00 -0.03 -0.35 -0.04 1.49 1.07 2khnA9 ILE 119 HG13 0.00 0.03 -0.08 -0.04 1.21 1.12 2khnA9 ILE 119 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 2khnA9 ILE 119 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 2khnA9 SER 120 H 0.00 0.76 -0.17 -0.55 8.46 8.50 2khnA9 SER 120 HA 0.00 0.01 0.54 -0.75 4.49 4.29 2khnA9 SER 120 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 2khnA9 SER 120 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2khnA9 SER 121 H 0.00 0.20 0.17 -0.55 8.46 8.28 2khnA9 SER 121 HA 0.00 0.16 0.36 -0.75 4.49 4.26 2khnA9 SER 121 HB2 0.00 0.01 -0.08 -0.04 3.95 3.84 2khnA9 SER 121 HB3 0.00 0.01 0.02 -0.04 3.93 3.92