============================================================================= 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 18.819 -39.885 2.131 -99.200 -91.000 HIS 4 0.900 18.190 -33.607 -4.013 -99.200 -91.000 HIS 5 0.900 19.663 -43.873 -4.833 -99.200 -91.000 HIS 6 0.900 17.693 -38.201 -11.185 -99.200 -91.000 HIS 7 0.900 24.300 -41.965 -8.085 -99.200 -91.000 HIS 8 0.900 22.135 -43.151 -14.600 -99.200 -91.000 HIS 10 0.900 25.231 -36.624 -19.630 -99.200 -91.000 PHE 14 1.000 19.439 -19.619 -21.733 -99.200 -91.000 PHE 18 1.000 15.103 -10.440 -12.490 -99.200 -91.000 TRP 25 1.040 11.441 5.527 -5.574 -99.200 -91.000 TRP6 25 1.020 10.168 6.166 -3.695 -99.200 -91.000 HIS 35 0.900 -2.459 -3.265 -8.609 -99.200 -91.000 PHE 39 1.000 -7.609 -5.776 -3.859 -99.200 -91.000 HIS 40 0.900 -6.455 -14.641 -7.174 -99.200 -91.000 PHE 48 1.000 -15.698 -3.858 -2.526 -99.200 -91.000 PHE 57 1.000 -0.006 -6.212 1.995 -99.200 -91.000 PHE 58 1.000 -1.507 -0.998 4.893 -99.200 -91.000 PHE 59 1.000 -0.456 -6.870 13.728 -99.200 -91.000 TRP 72 1.040 -5.750 2.778 5.709 -99.200 -91.000 TRP6 72 1.020 -7.259 3.221 7.458 -99.200 -91.000 PHE 88 1.000 -3.263 -3.677 -2.482 -99.200 -91.000 TYR 102 0.840 15.570 2.069 -0.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khnA17 MET 1 HA 0.08 -0.12 0.20 -0.75 4.52 3.92 2khnA17 MET 1 HB2 0.03 0.02 0.09 -0.04 2.15 2.24 2khnA17 MET 1 HB3 0.05 -0.04 -0.03 -0.04 2.03 1.97 2khnA17 MET 1 HG2 0.02 0.00 0.02 -0.04 2.63 2.63 2khnA17 MET 1 HG3 0.04 -0.02 0.03 -0.04 2.56 2.57 2khnA17 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2khnA17 GLY 2 H 0.09 0.08 -0.05 -0.55 8.43 8.00 2khnA17 GLY 2 HA2 0.03 0.15 0.54 -0.51 4.01 4.21 2khnA17 GLY 2 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 2khnA17 HIS 3 H 0.12 0.17 0.04 -0.55 8.41 8.20 2khnA17 HIS 3 HA 0.05 0.13 0.73 -0.75 4.63 4.78 2khnA17 HIS 3 HB2 -0.03 0.03 0.13 -0.04 3.26 3.35 2khnA17 HIS 3 HB3 0.01 -0.04 -0.02 -0.04 3.20 3.11 2khnA17 HIS 3 HD2 -0.00 -0.08 -0.04 -0.04 6.97 6.80 2khnA17 HIS 3 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2khnA17 HIS 4 H 0.15 0.19 0.05 -0.55 8.41 8.25 2khnA17 HIS 4 HA 0.09 0.23 0.75 -0.75 4.63 4.95 2khnA17 HIS 4 HB2 0.03 0.01 0.13 -0.04 3.26 3.39 2khnA17 HIS 4 HB3 0.04 -0.04 0.13 -0.04 3.20 3.29 2khnA17 HIS 4 HD2 0.01 0.07 -0.29 -0.04 6.97 6.71 2khnA17 HIS 4 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 2khnA17 HIS 5 H 0.19 0.21 -0.19 -0.55 8.41 8.07 2khnA17 HIS 5 HA -0.02 0.08 0.74 -0.75 4.63 4.67 2khnA17 HIS 5 HB2 0.04 -0.03 0.05 -0.04 3.26 3.28 2khnA17 HIS 5 HB3 0.00 0.03 0.16 -0.04 3.20 3.36 2khnA17 HIS 5 HD2 -0.07 0.02 -0.06 -0.04 6.97 6.82 2khnA17 HIS 5 HE1 -0.12 -0.01 -0.04 -0.04 7.75 7.53 2khnA17 HIS 6 H -0.09 0.14 0.10 -0.55 8.41 8.02 2khnA17 HIS 6 HA -0.07 0.19 0.88 -0.75 4.63 4.87 2khnA17 HIS 6 HB2 0.06 -0.03 -0.30 -0.04 3.26 2.95 2khnA17 HIS 6 HB3 0.05 -0.09 0.04 -0.04 3.20 3.15 2khnA17 HIS 6 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.95 2khnA17 HIS 6 HE1 0.08 -0.02 0.03 -0.04 7.75 7.80 2khnA17 HIS 7 H 0.21 0.04 0.12 -0.55 8.41 8.24 2khnA17 HIS 7 HA -0.04 0.00 0.31 -0.75 4.63 4.15 2khnA17 HIS 7 HB2 -0.38 0.26 -0.10 -0.04 3.26 3.00 2khnA17 HIS 7 HB3 -0.35 -0.12 0.17 -0.04 3.20 2.86 2khnA17 HIS 7 HD2 -0.07 -0.00 0.10 -0.04 6.97 6.95 2khnA17 HIS 7 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 2khnA17 HIS 8 H -0.02 0.07 0.11 -0.55 8.41 8.02 2khnA17 HIS 8 HA 0.07 -0.03 0.36 -0.75 4.63 4.27 2khnA17 HIS 8 HB2 0.06 0.28 0.19 -0.04 3.26 3.74 2khnA17 HIS 8 HB3 0.10 -0.05 0.12 -0.04 3.20 3.32 2khnA17 HIS 8 HD2 0.04 -0.03 0.06 -0.04 6.97 6.99 2khnA17 HIS 8 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2khnA17 SER 9 H 0.08 0.12 -0.02 -0.55 8.46 8.10 2khnA17 SER 9 HA 0.13 0.21 0.84 -0.75 4.49 4.91 2khnA17 SER 9 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 2khnA17 SER 9 HB3 0.02 0.08 -0.05 -0.04 3.93 3.94 2khnA17 HIS 10 H 0.22 0.16 0.01 -0.55 8.41 8.25 2khnA17 HIS 10 HA 0.02 0.24 0.89 -0.75 4.63 5.03 2khnA17 HIS 10 HB2 0.03 -0.07 0.13 -0.04 3.26 3.32 2khnA17 HIS 10 HB3 0.02 0.03 -0.03 -0.04 3.20 3.18 2khnA17 HIS 10 HD2 0.04 -0.04 -0.22 -0.04 6.97 6.70 2khnA17 HIS 10 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2khnA17 MET 11 H 0.16 0.05 0.09 -0.55 8.47 8.22 2khnA17 MET 11 HA 0.07 -0.01 0.35 -0.75 4.52 4.17 2khnA17 MET 11 HB2 0.04 0.09 -0.24 -0.04 2.15 2.00 2khnA17 MET 11 HB3 0.03 0.01 0.00 -0.04 2.03 2.04 2khnA17 MET 11 HG2 0.05 0.03 0.03 -0.04 2.63 2.70 2khnA17 MET 11 HG3 0.08 -0.12 0.02 -0.04 2.56 2.50 2khnA17 MET 11 HE3 -0.08 0.03 -0.01 -0.04 2.10 2.00 2khnA17 ALA 12 H 0.06 0.07 -0.01 -0.55 8.40 7.97 2khnA17 ALA 12 HA 0.05 0.26 0.99 -0.75 4.34 4.88 2khnA17 ALA 12 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 2khnA17 GLN 13 H 0.05 0.24 -0.07 -0.55 8.47 8.15 2khnA17 GLN 13 HA 0.08 0.13 0.66 -0.75 4.36 4.48 2khnA17 GLN 13 HB2 0.03 0.04 -0.01 -0.04 2.15 2.17 2khnA17 GLN 13 HB3 0.05 -0.03 0.01 -0.04 2.02 2.01 2khnA17 GLN 13 HG2 0.04 -0.07 -0.18 -0.04 2.40 2.14 2khnA17 GLN 13 HG3 0.03 0.03 -0.05 -0.04 2.39 2.35 2khnA17 GLN 13 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 2khnA17 GLN 13 HE22 0.04 0.01 -0.02 -0.04 7.69 7.67 2khnA17 PHE 14 H 0.16 0.12 0.04 -0.55 8.34 8.10 2khnA17 PHE 14 HA 0.01 0.28 0.99 -0.75 4.62 5.15 2khnA17 PHE 14 HB2 0.01 0.01 -0.07 -0.04 3.15 3.06 2khnA17 PHE 14 HB3 0.01 -0.06 0.17 -0.04 3.06 3.15 2khnA17 PHE 14 HD2 0.01 -0.02 -0.01 -0.04 7.28 7.22 2khnA17 PHE 14 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.27 2khnA17 PHE 14 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.23 2khnA17 PRO 15 HA -0.11 0.11 0.71 -0.51 4.44 4.63 2khnA17 PRO 15 HB2 -0.12 0.03 -0.09 -0.04 2.28 2.06 2khnA17 PRO 15 HB3 -0.06 0.02 0.06 -0.04 2.02 2.00 2khnA17 PRO 15 HG2 -0.08 0.04 -0.01 -0.04 2.03 1.95 2khnA17 PRO 15 HG3 -0.04 -0.00 -0.08 -0.04 2.03 1.87 2khnA17 PRO 15 HD2 -0.20 0.11 0.17 -0.04 3.68 3.72 2khnA17 PRO 15 HD3 -0.04 0.23 -0.39 -0.04 3.65 3.41 2khnA17 THR 16 H -0.10 0.20 0.11 -0.55 8.28 7.95 2khnA17 THR 16 HA -0.20 0.13 0.64 -0.75 4.39 4.21 2khnA17 THR 16 HB -0.38 0.08 -0.22 -0.04 4.32 3.76 2khnA17 THR 16 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2khnA17 PRO 17 HA 0.06 0.10 0.59 -0.51 4.44 4.68 2khnA17 PRO 17 HB2 -0.06 0.02 0.01 -0.04 2.28 2.20 2khnA17 PRO 17 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2khnA17 PRO 17 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.97 2khnA17 PRO 17 HG3 -0.04 0.05 0.03 -0.04 2.03 2.03 2khnA17 PRO 17 HD2 -0.05 0.12 0.21 -0.04 3.68 3.92 2khnA17 PRO 17 HD3 -0.07 0.14 0.08 -0.04 3.65 3.76 2khnA17 PHE 18 H -0.23 0.22 0.18 -0.55 8.34 7.96 2khnA17 PHE 18 HA 0.00 0.16 0.75 -0.75 4.62 4.78 2khnA17 PHE 18 HB2 0.01 -0.02 0.01 -0.04 3.15 3.10 2khnA17 PHE 18 HB3 0.00 0.14 -0.18 -0.04 3.06 2.98 2khnA17 PHE 18 HD2 -0.00 -0.01 -0.07 -0.04 7.28 7.16 2khnA17 PHE 18 HE2 -0.00 0.04 0.03 -0.04 7.38 7.41 2khnA17 PHE 18 HZ 0.00 0.04 0.02 -0.04 7.32 7.34 2khnA17 GLY 19 H 0.11 0.21 0.04 -0.55 8.43 8.24 2khnA17 GLY 19 HA2 -0.08 0.21 0.79 -0.51 4.01 4.41 2khnA17 GLY 19 HA3 0.01 0.04 0.39 -0.51 4.01 3.93 2khnA17 GLY 20 H 0.08 0.31 -0.37 -0.55 8.43 7.90 2khnA17 GLY 20 HA2 0.14 0.13 0.57 -0.51 4.01 4.33 2khnA17 GLY 20 HA3 0.29 0.01 0.34 -0.51 4.01 4.13 2khnA17 SER 21 H 0.05 0.48 0.05 -0.55 8.46 8.49 2khnA17 SER 21 HA 0.03 0.19 0.85 -0.75 4.49 4.82 2khnA17 SER 21 HB2 0.02 0.04 -0.03 -0.04 3.95 3.93 2khnA17 SER 21 HB3 0.02 -0.10 0.11 -0.04 3.93 3.92 2khnA17 LEU 22 H 0.04 0.08 0.09 -0.55 8.37 8.03 2khnA17 LEU 22 HA 0.05 -0.06 0.43 -0.75 4.35 4.01 2khnA17 LEU 22 HB2 0.03 -0.02 -0.10 -0.04 1.64 1.51 2khnA17 LEU 22 HB3 0.03 0.34 0.11 -0.04 1.64 2.08 2khnA17 LEU 22 HG 0.04 0.02 -0.17 -0.04 1.64 1.49 2khnA17 LEU 22 HD13 0.03 -0.04 0.07 -0.04 0.93 0.95 2khnA17 LEU 22 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 2khnA17 ASP 23 H 0.07 0.14 0.15 -0.55 8.40 8.21 2khnA17 ASP 23 HA 0.10 0.00 0.32 -0.75 4.63 4.30 2khnA17 ASP 23 HB2 0.05 0.14 -0.37 -0.04 2.71 2.48 2khnA17 ASP 23 HB3 0.05 -0.00 0.19 -0.04 2.70 2.90 2khnA17 THR 24 H 0.08 0.00 -0.35 -0.55 8.28 7.47 2khnA17 THR 24 HA -0.00 0.17 0.42 -0.75 4.39 4.23 2khnA17 THR 24 HB -0.08 -0.02 -0.03 -0.04 4.32 4.15 2khnA17 THR 24 HG23 -0.12 0.03 0.01 -0.04 1.22 1.10 2khnA17 TRP 25 H 0.26 -0.08 -0.28 -0.55 7.97 7.32 2khnA17 TRP 25 HA -0.03 0.19 0.48 -0.75 4.62 4.50 2khnA17 TRP 25 HB2 -0.03 -0.11 0.00 -0.04 3.23 3.05 2khnA17 TRP 25 HB3 -0.03 0.00 0.02 -0.04 3.23 3.18 2khnA17 TRP 25 HD1 -0.07 -0.12 -0.02 -0.04 7.22 6.97 2khnA17 TRP 25 HE1 -0.19 0.01 -0.02 -0.04 10.20 9.96 2khnA17 TRP 25 HE3 -0.03 -0.03 0.03 -0.04 7.59 7.52 2khnA17 TRP 25 HZ2 -0.11 0.02 -0.01 -0.04 7.44 7.30 2khnA17 TRP 25 HZ3 -0.02 0.03 0.02 -0.04 7.13 7.12 2khnA17 TRP 25 HH2 -0.02 0.15 0.02 -0.04 7.19 7.30 2khnA17 ALA 26 H 0.11 0.18 -0.77 -0.55 8.40 7.37 2khnA17 ALA 26 HA 0.10 0.28 0.78 -0.75 4.34 4.75 2khnA17 ALA 26 HB3 0.07 0.01 -0.00 -0.04 1.41 1.45 2khnA17 ILE 27 H 0.05 0.20 0.05 -0.55 8.25 8.00 2khnA17 ILE 27 HA 0.04 0.16 0.83 -0.75 4.18 4.45 2khnA17 ILE 27 HB 0.04 -0.03 0.18 -0.04 1.89 2.05 2khnA17 ILE 27 HG12 0.02 0.08 -0.10 -0.04 1.49 1.45 2khnA17 ILE 27 HG13 0.04 0.03 -0.04 -0.04 1.21 1.19 2khnA17 ILE 27 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.85 2khnA17 ILE 27 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.81 2khnA17 THR 28 H 0.03 0.36 0.03 -0.55 8.28 8.16 2khnA17 THR 28 HA 0.03 0.15 0.52 -0.75 4.39 4.33 2khnA17 THR 28 HB 0.02 -0.27 0.07 -0.04 4.32 4.10 2khnA17 THR 28 HG23 0.02 -0.01 0.10 -0.04 1.22 1.30 2khnA17 VAL 29 H 0.02 0.22 0.17 -0.55 8.24 8.10 2khnA17 VAL 29 HA 0.02 0.14 0.50 -0.75 4.13 4.03 2khnA17 VAL 29 HB 0.01 0.07 0.15 -0.04 2.12 2.31 2khnA17 VAL 29 HG13 0.00 0.02 0.02 -0.04 0.97 0.98 2khnA17 VAL 29 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 2khnA17 GLU 30 H 0.01 0.11 -0.17 -0.55 8.60 8.00 2khnA17 GLU 30 HA -0.01 0.11 0.46 -0.75 4.29 4.09 2khnA17 GLU 30 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 2khnA17 GLU 30 HB3 0.01 -0.01 0.04 -0.04 1.99 2.00 2khnA17 GLU 30 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 2khnA17 GLU 30 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2khnA17 GLU 31 H 0.02 0.03 -0.30 -0.55 8.60 7.81 2khnA17 GLU 31 HA 0.04 0.07 0.41 -0.75 4.29 4.06 2khnA17 GLU 31 HB2 0.05 0.11 0.12 -0.04 2.09 2.33 2khnA17 GLU 31 HB3 0.06 0.08 0.06 -0.04 1.99 2.15 2khnA17 GLU 31 HG2 0.02 -0.15 0.10 -0.04 2.34 2.27 2khnA17 GLU 31 HG3 0.01 0.24 0.19 -0.04 2.34 2.74 2khnA17 ARG 32 H 0.04 0.46 -0.35 -0.55 8.46 8.06 2khnA17 ARG 32 HA 0.22 0.06 0.45 -0.75 4.34 4.31 2khnA17 ARG 32 HB2 0.07 0.06 0.04 -0.04 1.90 2.04 2khnA17 ARG 32 HB3 -0.00 0.11 0.19 -0.04 1.80 2.05 2khnA17 ARG 32 HG2 -0.08 -0.02 -0.19 -0.04 1.67 1.34 2khnA17 ARG 32 HG3 0.18 -0.01 0.01 -0.04 1.67 1.80 2khnA17 ARG 32 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2khnA17 ARG 32 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.15 2khnA17 ALA 33 H -0.05 0.67 -0.01 -0.55 8.40 8.47 2khnA17 ALA 33 HA -0.13 0.02 0.44 -0.75 4.34 3.92 2khnA17 ALA 33 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 2khnA17 LYS 34 H -0.03 0.60 -0.25 -0.55 8.42 8.19 2khnA17 LYS 34 HA 0.02 0.01 0.36 -0.75 4.32 3.96 2khnA17 LYS 34 HB2 0.02 0.11 0.10 -0.04 1.87 2.06 2khnA17 LYS 34 HB3 0.06 0.08 0.16 -0.04 1.79 2.04 2khnA17 LYS 34 HG2 0.09 -0.01 -0.17 -0.04 1.46 1.32 2khnA17 LYS 34 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 2khnA17 LYS 34 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 2khnA17 LYS 34 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.58 2khnA17 LYS 34 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 2khnA17 LYS 34 HE3 0.06 0.03 -0.09 -0.04 2.99 2.95 2khnA17 HIS 35 H 0.08 0.66 -0.07 -0.55 8.41 8.54 2khnA17 HIS 35 HA 0.25 0.03 0.43 -0.75 4.63 4.58 2khnA17 HIS 35 HB2 0.35 -0.06 0.02 -0.04 3.26 3.53 2khnA17 HIS 35 HB3 0.09 0.12 0.14 -0.04 3.20 3.50 2khnA17 HIS 35 HD2 0.05 0.04 0.04 -0.04 6.97 7.06 2khnA17 HIS 35 HE1 -0.01 -0.10 -0.05 -0.04 7.75 7.54 2khnA17 ASP 36 H -0.39 0.43 -0.40 -0.55 8.40 7.49 2khnA17 ASP 36 HA 0.05 0.02 0.53 -0.75 4.63 4.47 2khnA17 ASP 36 HB2 -0.31 0.04 0.11 -0.04 2.71 2.51 2khnA17 ASP 36 HB3 -0.14 0.14 0.17 -0.04 2.70 2.83 2khnA17 GLN 37 H -0.00 0.66 -0.01 -0.55 8.47 8.57 2khnA17 GLN 37 HA 0.04 0.01 0.48 -0.75 4.36 4.13 2khnA17 GLN 37 HB2 -0.02 0.00 0.12 -0.04 2.15 2.22 2khnA17 GLN 37 HB3 0.04 0.11 0.18 -0.04 2.02 2.31 2khnA17 GLN 37 HG2 0.06 0.01 -0.18 -0.04 2.40 2.25 2khnA17 GLN 37 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 2khnA17 GLN 37 HE21 0.05 0.03 -0.07 -0.04 6.97 6.94 2khnA17 GLN 37 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 2khnA17 GLN 38 H 0.16 0.72 -0.11 -0.55 8.47 8.69 2khnA17 GLN 38 HA 0.18 0.04 0.42 -0.75 4.36 4.25 2khnA17 GLN 38 HB2 0.24 0.16 0.12 -0.04 2.15 2.63 2khnA17 GLN 38 HB3 0.41 0.04 0.04 -0.04 2.02 2.47 2khnA17 GLN 38 HG2 0.28 -0.01 -0.02 -0.04 2.40 2.61 2khnA17 GLN 38 HG3 0.35 -0.02 -0.01 -0.04 2.39 2.67 2khnA17 GLN 38 HE21 0.19 0.00 -0.05 -0.04 6.97 7.07 2khnA17 GLN 38 HE22 0.14 -0.02 -0.03 -0.04 7.69 7.74 2khnA17 PHE 39 H 0.31 0.58 -0.23 -0.55 8.34 8.44 2khnA17 PHE 39 HA -0.24 -0.01 0.34 -0.75 4.62 3.95 2khnA17 PHE 39 HB2 -0.10 0.27 0.22 -0.04 3.15 3.51 2khnA17 PHE 39 HB3 -0.04 0.08 0.09 -0.04 3.06 3.15 2khnA17 PHE 39 HD2 -0.87 0.05 -0.12 -0.04 7.28 6.29 2khnA17 PHE 39 HE2 -0.31 -0.03 -0.21 -0.04 7.38 6.79 2khnA17 PHE 39 HZ -0.06 -0.45 0.11 -0.04 7.32 6.88 2khnA17 HIS 40 H 0.26 0.55 -0.27 -0.55 8.41 8.42 2khnA17 HIS 40 HA 0.07 -0.02 0.43 -0.75 4.63 4.36 2khnA17 HIS 40 HB2 0.05 -0.01 0.13 -0.04 3.26 3.39 2khnA17 HIS 40 HB3 0.05 0.18 0.21 -0.04 3.20 3.59 2khnA17 HIS 40 HD2 0.02 0.05 -0.22 -0.04 6.97 6.77 2khnA17 HIS 40 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 2khnA17 SER 41 H 0.16 0.45 -0.33 -0.55 8.46 8.19 2khnA17 SER 41 HA 0.06 0.02 0.40 -0.75 4.49 4.22 2khnA17 SER 41 HB2 0.11 0.12 0.12 -0.04 3.95 4.26 2khnA17 SER 41 HB3 0.08 -0.07 0.09 -0.04 3.93 3.99 2khnA17 LEU 42 H -0.05 0.30 -0.49 -0.55 8.37 7.58 2khnA17 LEU 42 HA -0.03 0.05 0.48 -0.75 4.35 4.10 2khnA17 LEU 42 HB2 -0.38 0.13 0.00 -0.04 1.64 1.35 2khnA17 LEU 42 HB3 -0.21 -0.10 0.01 -0.04 1.64 1.30 2khnA17 LEU 42 HG -0.02 0.36 -0.03 -0.04 1.64 1.90 2khnA17 LEU 42 HD13 -0.37 -0.05 -0.08 -0.04 0.93 0.40 2khnA17 LEU 42 HD23 0.27 -0.01 -0.06 -0.04 0.89 1.05 2khnA17 LYS 43 H -0.13 0.26 -0.62 -0.55 8.42 7.38 2khnA17 LYS 43 HA -0.16 0.07 0.34 -0.75 4.32 3.82 2khnA17 LYS 43 HB2 -0.10 0.21 0.22 -0.04 1.87 2.17 2khnA17 LYS 43 HB3 -0.10 -0.06 0.12 -0.04 1.79 1.71 2khnA17 LYS 43 HG2 -0.07 -0.09 -0.01 -0.04 1.46 1.25 2khnA17 LYS 43 HG3 -0.11 0.00 0.02 -0.04 1.46 1.33 2khnA17 LYS 43 HD2 -0.08 0.12 -0.40 -0.04 1.69 1.29 2khnA17 LYS 43 HD3 -0.05 -0.01 -0.20 -0.04 1.68 1.37 2khnA17 LYS 43 HE2 -0.04 -0.09 -0.02 -0.04 2.99 2.80 2khnA17 LYS 43 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2khnA17 PRO 44 HA -0.19 0.03 0.26 -0.51 4.44 4.02 2khnA17 PRO 44 HB2 -0.01 -0.34 -0.17 -0.04 2.28 1.72 2khnA17 PRO 44 HB3 0.23 0.05 -0.25 -0.04 2.02 2.01 2khnA17 PRO 44 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.94 2khnA17 PRO 44 HG3 0.11 0.05 -0.07 -0.04 2.03 2.09 2khnA17 PRO 44 HD2 -0.15 0.14 0.23 -0.04 3.68 3.85 2khnA17 PRO 44 HD3 -0.09 0.46 0.13 -0.04 3.65 4.10 2khnA17 ILE 45 H -0.22 0.52 0.31 -0.55 8.25 8.31 2khnA17 ILE 45 HA -0.15 0.19 0.48 -0.75 4.18 3.94 2khnA17 ILE 45 HB -0.15 -0.01 0.12 -0.04 1.89 1.81 2khnA17 ILE 45 HG12 -0.09 -0.05 0.00 -0.04 1.49 1.31 2khnA17 ILE 45 HG13 -0.15 0.00 -0.01 -0.04 1.21 1.01 2khnA17 ILE 45 HG23 -0.43 0.08 -0.03 -0.04 0.93 0.51 2khnA17 ILE 45 HD13 -0.08 0.01 0.06 -0.04 0.88 0.83 2khnA17 SER 46 H -0.49 0.07 0.02 -0.55 8.46 7.51 2khnA17 SER 46 HA -0.18 0.18 0.47 -0.75 4.49 4.21 2khnA17 SER 46 HB2 -0.28 0.13 -0.27 -0.04 3.95 3.49 2khnA17 SER 46 HB3 -0.72 -0.06 0.06 -0.04 3.93 3.18 2khnA17 GLY 47 H -0.12 0.25 -0.11 -0.55 8.43 7.90 2khnA17 GLY 47 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 2khnA17 GLY 47 HA3 0.05 0.19 0.77 -0.51 4.01 4.51 2khnA17 PHE 48 H -0.43 -0.06 -0.38 -0.55 8.34 6.93 2khnA17 PHE 48 HA 0.33 0.20 0.82 -0.75 4.62 5.21 2khnA17 PHE 48 HB2 0.12 0.07 0.06 -0.04 3.15 3.36 2khnA17 PHE 48 HB3 0.04 0.01 -0.12 -0.04 3.06 2.94 2khnA17 PHE 48 HD2 0.04 0.28 -0.16 -0.04 7.28 7.40 2khnA17 PHE 48 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2khnA17 PHE 48 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 2khnA17 ILE 49 H 0.59 0.19 0.11 -0.55 8.25 8.58 2khnA17 ILE 49 HA -0.08 0.12 0.89 -0.75 4.18 4.36 2khnA17 ILE 49 HB -0.20 -0.16 0.19 -0.04 1.89 1.68 2khnA17 ILE 49 HG12 0.09 -0.06 0.06 -0.04 1.49 1.54 2khnA17 ILE 49 HG13 0.08 0.28 -0.10 -0.04 1.21 1.43 2khnA17 ILE 49 HG23 -0.99 0.03 -0.10 -0.04 0.93 -0.17 2khnA17 ILE 49 HD13 -0.23 -0.01 -0.05 -0.04 0.88 0.55 2khnA17 THR 50 H -0.04 0.16 0.22 -0.55 8.28 8.07 2khnA17 THR 50 HA 0.15 0.17 0.78 -0.75 4.39 4.74 2khnA17 THR 50 HB 0.14 0.14 -0.13 -0.04 4.32 4.42 2khnA17 THR 50 HG23 -0.01 -0.05 -0.04 -0.04 1.22 1.08 2khnA17 GLY 51 H 0.10 0.47 0.36 -0.55 8.43 8.81 2khnA17 GLY 51 HA2 0.02 0.00 0.15 -0.51 4.01 3.67 2khnA17 GLY 51 HA3 0.07 0.17 0.36 -0.51 4.01 4.10 2khnA17 ASP 52 H -0.07 0.15 -0.05 -0.55 8.40 7.88 2khnA17 ASP 52 HA -0.21 0.10 0.42 -0.75 4.63 4.18 2khnA17 ASP 52 HB2 -0.07 0.03 0.12 -0.04 2.71 2.74 2khnA17 ASP 52 HB3 -0.08 0.00 0.07 -0.04 2.70 2.65 2khnA17 GLN 53 H -0.11 0.05 -0.28 -0.55 8.47 7.59 2khnA17 GLN 53 HA -0.12 0.12 0.43 -0.75 4.36 4.04 2khnA17 GLN 53 HB2 -0.10 0.00 0.11 -0.04 2.15 2.12 2khnA17 GLN 53 HB3 -0.13 -0.14 0.17 -0.04 2.02 1.88 2khnA17 GLN 53 HG2 -0.20 -0.00 -0.07 -0.04 2.40 2.09 2khnA17 GLN 53 HG3 -0.12 0.06 0.09 -0.04 2.39 2.38 2khnA17 GLN 53 HE21 -0.14 0.12 0.04 -0.04 6.97 6.95 2khnA17 GLN 53 HE22 -0.17 0.53 -0.08 -0.04 7.69 7.93 2khnA17 ALA 54 H -0.20 0.50 -0.16 -0.55 8.40 7.99 2khnA17 ALA 54 HA -0.36 0.07 0.52 -0.75 4.34 3.82 2khnA17 ALA 54 HB3 -0.29 0.04 0.01 -0.04 1.41 1.13 2khnA17 ARG 55 H -0.45 0.59 -0.07 -0.55 8.46 7.97 2khnA17 ARG 55 HA -0.19 0.00 0.38 -0.75 4.34 3.79 2khnA17 ARG 55 HB2 -0.25 0.15 0.17 -0.04 1.90 1.93 2khnA17 ARG 55 HB3 -0.16 -0.04 0.02 -0.04 1.80 1.58 2khnA17 ARG 55 HG2 -0.57 -0.05 -0.00 -0.04 1.67 1.00 2khnA17 ARG 55 HG3 -0.77 0.31 0.09 -0.04 1.67 1.26 2khnA17 ARG 55 HD2 -0.28 -0.04 -0.03 -0.04 3.22 2.83 2khnA17 ARG 55 HD3 -0.23 -0.01 -0.02 -0.04 3.22 2.92 2khnA17 ASN 56 H -0.18 0.52 -0.21 -0.55 8.53 8.12 2khnA17 ASN 56 HA 0.00 -0.01 0.41 -0.75 4.76 4.42 2khnA17 ASN 56 HB2 -0.08 -0.01 0.13 -0.04 2.88 2.88 2khnA17 ASN 56 HB3 -0.07 0.21 0.20 -0.04 2.79 3.10 2khnA17 ASN 56 HD21 -0.04 0.03 0.03 -0.04 7.03 7.01 2khnA17 ASN 56 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.67 2khnA17 PHE 57 H -0.05 0.45 -0.22 -0.55 8.34 7.97 2khnA17 PHE 57 HA -0.03 0.05 0.35 -0.75 4.62 4.24 2khnA17 PHE 57 HB2 -0.11 0.04 0.12 -0.04 3.15 3.16 2khnA17 PHE 57 HB3 -0.37 0.10 0.15 -0.04 3.06 2.90 2khnA17 PHE 57 HD2 0.15 0.02 -0.17 -0.04 7.28 7.24 2khnA17 PHE 57 HE2 0.13 -0.01 -0.08 -0.04 7.38 7.38 2khnA17 PHE 57 HZ 0.08 0.02 -0.03 -0.04 7.32 7.34 2khnA17 PHE 58 H -0.18 0.48 -0.17 -0.55 8.34 7.92 2khnA17 PHE 58 HA 0.09 0.04 0.37 -0.75 4.62 4.36 2khnA17 PHE 58 HB2 0.08 0.06 0.15 -0.04 3.15 3.40 2khnA17 PHE 58 HB3 0.10 -0.06 0.04 -0.04 3.06 3.09 2khnA17 PHE 58 HD2 0.19 -0.03 -0.10 -0.04 7.28 7.30 2khnA17 PHE 58 HE2 0.11 -0.06 -0.12 -0.04 7.38 7.27 2khnA17 PHE 58 HZ 0.21 -0.07 -0.10 -0.04 7.32 7.32 2khnA17 PHE 59 H 0.25 0.76 -0.06 -0.55 8.34 8.74 2khnA17 PHE 59 HA 0.04 0.02 0.40 -0.75 4.62 4.32 2khnA17 PHE 59 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 2khnA17 PHE 59 HB3 -0.02 0.09 0.16 -0.04 3.06 3.25 2khnA17 PHE 59 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 2khnA17 PHE 59 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 2khnA17 PHE 59 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.23 2khnA17 GLN 60 H 0.06 0.65 -0.19 -0.55 8.47 8.45 2khnA17 GLN 60 HA -0.13 -0.01 0.37 -0.75 4.36 3.83 2khnA17 GLN 60 HB2 0.01 0.03 0.11 -0.04 2.15 2.25 2khnA17 GLN 60 HB3 -0.15 0.10 0.06 -0.04 2.02 1.99 2khnA17 GLN 60 HG2 -0.05 -0.03 0.01 -0.04 2.40 2.29 2khnA17 GLN 60 HG3 -0.10 0.01 0.07 -0.04 2.39 2.32 2khnA17 GLN 60 HE21 -0.10 0.05 0.15 -0.04 6.97 7.03 2khnA17 GLN 60 HE22 -0.05 -0.05 0.03 -0.04 7.69 7.58 2khnA17 SER 61 H -0.11 0.30 -0.78 -0.55 8.46 7.33 2khnA17 SER 61 HA -0.16 0.07 0.57 -0.75 4.49 4.22 2khnA17 SER 61 HB2 -0.03 0.16 0.10 -0.04 3.95 4.13 2khnA17 SER 61 HB3 -0.08 -0.08 0.02 -0.04 3.93 3.75 2khnA17 GLY 62 H -0.20 0.37 -0.18 -0.55 8.43 7.88 2khnA17 GLY 62 HA2 -0.22 0.01 0.27 -0.51 4.01 3.56 2khnA17 GLY 62 HA3 -0.12 0.11 0.56 -0.51 4.01 4.05 2khnA17 LEU 63 H -0.09 0.17 0.09 -0.55 8.37 7.99 2khnA17 LEU 63 HA -0.03 0.25 0.93 -0.75 4.35 4.75 2khnA17 LEU 63 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.59 2khnA17 LEU 63 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2khnA17 LEU 63 HG -0.02 0.06 -0.37 -0.04 1.64 1.26 2khnA17 LEU 63 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.81 2khnA17 LEU 63 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2khnA17 PRO 64 HA 0.04 0.11 0.45 -0.51 4.44 4.53 2khnA17 PRO 64 HB2 0.03 -0.11 -0.02 -0.04 2.28 2.14 2khnA17 PRO 64 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 2khnA17 PRO 64 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 2khnA17 PRO 64 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 2khnA17 PRO 64 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2khnA17 PRO 64 HD3 -0.01 0.30 0.23 -0.04 3.65 4.12 2khnA17 GLN 65 H 0.08 0.18 0.18 -0.55 8.47 8.35 2khnA17 GLN 65 HA 0.12 0.09 0.34 -0.75 4.36 4.15 2khnA17 GLN 65 HB2 0.07 0.03 0.17 -0.04 2.15 2.38 2khnA17 GLN 65 HB3 0.08 0.00 0.03 -0.04 2.02 2.09 2khnA17 GLN 65 HG2 0.11 0.02 0.07 -0.04 2.40 2.56 2khnA17 GLN 65 HG3 0.11 0.01 0.13 -0.04 2.39 2.60 2khnA17 GLN 65 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 2khnA17 GLN 65 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2khnA17 PRO 66 HA 0.06 0.07 0.34 -0.51 4.44 4.40 2khnA17 PRO 66 HB2 0.03 0.08 -0.06 -0.04 2.28 2.29 2khnA17 PRO 66 HB3 0.04 0.04 0.08 -0.04 2.02 2.13 2khnA17 PRO 66 HG2 0.03 0.06 -0.06 -0.04 2.03 2.03 2khnA17 PRO 66 HG3 0.03 0.08 0.02 -0.04 2.03 2.13 2khnA17 PRO 66 HD2 0.05 -0.04 -0.00 -0.04 3.68 3.64 2khnA17 PRO 66 HD3 0.05 0.15 0.12 -0.04 3.65 3.92 2khnA17 VAL 67 H 0.05 0.19 -0.72 -0.55 8.24 7.20 2khnA17 VAL 67 HA 0.02 0.13 0.61 -0.75 4.13 4.14 2khnA17 VAL 67 HB 0.02 0.17 0.04 -0.04 2.12 2.31 2khnA17 VAL 67 HG13 0.00 0.02 -0.09 -0.04 0.97 0.85 2khnA17 VAL 67 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 2khnA17 LEU 68 H 0.06 0.66 0.02 -0.55 8.37 8.56 2khnA17 LEU 68 HA -0.01 0.05 0.36 -0.75 4.35 3.99 2khnA17 LEU 68 HB2 0.14 0.03 0.14 -0.04 1.64 1.91 2khnA17 LEU 68 HB3 0.23 -0.06 -0.02 -0.04 1.64 1.75 2khnA17 LEU 68 HG 0.11 0.31 -0.35 -0.04 1.64 1.67 2khnA17 LEU 68 HD13 0.27 0.00 -0.07 -0.04 0.93 1.10 2khnA17 LEU 68 HD23 0.13 -0.05 -0.21 -0.04 0.89 0.72 2khnA17 ALA 69 H 0.12 0.67 -0.09 -0.55 8.40 8.56 2khnA17 ALA 69 HA 0.35 -0.01 0.34 -0.75 4.34 4.27 2khnA17 ALA 69 HB3 0.16 0.02 0.02 -0.04 1.41 1.57 2khnA17 GLN 70 H 0.06 0.18 -0.75 -0.55 8.47 7.42 2khnA17 GLN 70 HA 0.04 0.02 0.40 -0.75 4.36 4.06 2khnA17 GLN 70 HB2 0.03 0.13 0.18 -0.04 2.15 2.44 2khnA17 GLN 70 HB3 0.01 0.24 0.22 -0.04 2.02 2.45 2khnA17 GLN 70 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 2khnA17 GLN 70 HG3 0.01 0.06 -0.29 -0.04 2.39 2.13 2khnA17 GLN 70 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2khnA17 GLN 70 HE22 0.01 -0.06 -0.04 -0.04 7.69 7.56 2khnA17 ILE 71 H -0.05 0.52 -0.12 -0.55 8.25 8.06 2khnA17 ILE 71 HA -0.06 0.12 0.40 -0.75 4.18 3.89 2khnA17 ILE 71 HB -0.43 0.08 0.11 -0.04 1.89 1.61 2khnA17 ILE 71 HG12 -0.13 -0.05 -0.16 -0.04 1.49 1.11 2khnA17 ILE 71 HG13 -0.07 0.04 -0.09 -0.04 1.21 1.05 2khnA17 ILE 71 HG23 -0.38 -0.02 -0.15 -0.04 0.93 0.34 2khnA17 ILE 71 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.74 2khnA17 TRP 72 H 0.08 0.57 -0.17 -0.55 7.97 7.90 2khnA17 TRP 72 HA 0.13 -0.03 0.39 -0.75 4.62 4.35 2khnA17 TRP 72 HB2 0.31 0.07 0.04 -0.04 3.23 3.60 2khnA17 TRP 72 HB3 0.11 0.09 0.09 -0.04 3.23 3.47 2khnA17 TRP 72 HD1 0.35 -0.01 0.02 -0.04 7.22 7.53 2khnA17 TRP 72 HE1 0.13 -0.15 -0.12 -0.04 10.20 10.02 2khnA17 TRP 72 HE3 0.10 0.05 -0.04 -0.04 7.59 7.66 2khnA17 TRP 72 HZ2 0.06 -0.14 -0.02 -0.04 7.44 7.30 2khnA17 TRP 72 HZ3 0.06 0.02 -0.04 -0.04 7.13 7.13 2khnA17 TRP 72 HH2 0.05 0.02 -0.03 -0.04 7.19 7.18 2khnA17 ALA 73 H 0.11 0.62 -0.21 -0.55 8.40 8.38 2khnA17 ALA 73 HA -0.26 -0.03 0.31 -0.75 4.34 3.60 2khnA17 ALA 73 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 2khnA17 LEU 74 H 0.00 0.21 -0.70 -0.55 8.37 7.33 2khnA17 LEU 74 HA -0.01 0.07 0.52 -0.75 4.35 4.18 2khnA17 LEU 74 HB2 -0.00 0.06 0.14 -0.04 1.64 1.79 2khnA17 LEU 74 HB3 0.01 -0.08 -0.11 -0.04 1.64 1.43 2khnA17 LEU 74 HG 0.00 0.05 -0.09 -0.04 1.64 1.57 2khnA17 LEU 74 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.62 2khnA17 LEU 74 HD23 0.01 -0.07 -0.11 -0.04 0.89 0.69 2khnA17 ALA 75 H 0.04 0.40 -0.19 -0.55 8.40 8.11 2khnA17 ALA 75 HA 0.04 0.05 0.20 -0.75 4.34 3.87 2khnA17 ALA 75 HB3 0.18 -0.01 0.09 -0.04 1.41 1.63 2khnA17 ASP 76 H 0.05 0.30 0.04 -0.55 8.40 8.25 2khnA17 ASP 76 HA 0.04 -0.00 0.74 -0.75 4.63 4.65 2khnA17 ASP 76 HB2 -0.01 -0.25 0.18 -0.04 2.71 2.59 2khnA17 ASP 76 HB3 0.11 -0.08 0.16 -0.04 2.70 2.85 2khnA17 MET 77 H -0.00 0.34 0.29 -0.55 8.47 8.55 2khnA17 MET 77 HA -0.04 0.25 0.31 -0.75 4.52 4.29 2khnA17 MET 77 HB2 -0.01 -0.12 0.12 -0.04 2.15 2.10 2khnA17 MET 77 HB3 -0.02 0.00 0.05 -0.04 2.03 2.02 2khnA17 MET 77 HG2 -0.01 0.05 0.06 -0.04 2.63 2.69 2khnA17 MET 77 HG3 -0.00 0.26 0.13 -0.04 2.56 2.90 2khnA17 MET 77 HE3 0.01 0.00 0.06 -0.04 2.10 2.13 2khnA17 ASN 78 H -0.02 -0.06 -0.22 -0.55 8.53 7.68 2khnA17 ASN 78 HA -0.03 0.22 0.58 -0.75 4.76 4.77 2khnA17 ASN 78 HB2 -0.02 0.08 0.06 -0.04 2.88 2.96 2khnA17 ASN 78 HB3 -0.01 -0.03 0.06 -0.04 2.79 2.76 2khnA17 ASN 78 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2khnA17 ASN 78 HD22 0.01 -0.20 0.00 -0.04 7.74 7.50 2khnA17 ASN 79 H -0.07 0.17 -0.68 -0.55 8.53 7.39 2khnA17 ASN 79 HA -0.19 -0.09 0.32 -0.75 4.76 4.05 2khnA17 ASN 79 HB2 -0.17 0.19 -0.05 -0.04 2.88 2.80 2khnA17 ASN 79 HB3 -0.12 0.11 0.13 -0.04 2.79 2.87 2khnA17 ASN 79 HD21 -0.52 -0.06 0.00 -0.04 7.03 6.42 2khnA17 ASN 79 HD22 -0.77 -0.04 -0.09 -0.04 7.74 6.80 2khnA17 ASP 80 H -0.02 -0.12 0.04 -0.55 8.40 7.75 2khnA17 ASP 80 HA -0.01 0.37 0.78 -0.75 4.63 5.02 2khnA17 ASP 80 HB2 0.00 0.11 0.03 -0.04 2.71 2.82 2khnA17 ASP 80 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.70 2khnA17 GLY 81 H 0.10 -0.09 0.12 -0.55 8.43 8.01 2khnA17 GLY 81 HA2 0.47 0.07 0.27 -0.51 4.01 4.31 2khnA17 GLY 81 HA3 0.20 0.33 0.82 -0.51 4.01 4.85 2khnA17 ARG 82 H 0.15 -0.16 -0.01 -0.55 8.46 7.88 2khnA17 ARG 82 HA 0.17 -0.06 0.83 -0.75 4.34 4.53 2khnA17 ARG 82 HB2 0.03 -0.09 -0.05 -0.04 1.90 1.74 2khnA17 ARG 82 HB3 0.12 0.25 -0.03 -0.04 1.80 2.10 2khnA17 ARG 82 HG2 0.00 0.07 -0.03 -0.04 1.67 1.67 2khnA17 ARG 82 HG3 0.13 -0.04 0.11 -0.04 1.67 1.83 2khnA17 ARG 82 HD2 0.05 0.07 -0.13 -0.04 3.22 3.17 2khnA17 ARG 82 HD3 0.10 -0.09 -0.82 -0.04 3.22 2.36 2khnA17 MET 83 H 0.16 -0.25 0.08 -0.55 8.47 7.91 2khnA17 MET 83 HA 0.18 -0.12 0.40 -0.75 4.52 4.23 2khnA17 MET 83 HB2 0.41 -0.04 -0.17 -0.04 2.15 2.31 2khnA17 MET 83 HB3 0.27 0.30 0.16 -0.04 2.03 2.72 2khnA17 MET 83 HG2 0.36 0.10 -0.21 -0.04 2.63 2.83 2khnA17 MET 83 HG3 0.28 -0.09 -0.21 -0.04 2.56 2.50 2khnA17 MET 83 HE3 0.69 -0.01 -0.07 -0.04 2.10 2.66 2khnA17 ASP 84 H 0.09 0.00 0.12 -0.55 8.40 8.07 2khnA17 ASP 84 HA 0.05 0.23 0.49 -0.75 4.63 4.64 2khnA17 ASP 84 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 2khnA17 ASP 84 HB3 0.02 -0.09 0.11 -0.04 2.70 2.71 2khnA17 GLN 85 H -0.04 0.21 0.18 -0.55 8.47 8.28 2khnA17 GLN 85 HA -0.06 0.16 0.33 -0.75 4.36 4.03 2khnA17 GLN 85 HB2 -0.05 0.00 0.07 -0.04 2.15 2.13 2khnA17 GLN 85 HB3 -0.11 0.10 0.08 -0.04 2.02 2.04 2khnA17 GLN 85 HG2 -0.12 -0.10 0.17 -0.04 2.40 2.31 2khnA17 GLN 85 HG3 -0.18 0.09 0.08 -0.04 2.39 2.33 2khnA17 GLN 85 HE21 -2.94 0.02 0.06 -0.04 6.97 4.07 2khnA17 GLN 85 HE22 -0.82 0.01 0.06 -0.04 7.69 6.89 2khnA17 VAL 86 H -0.01 0.02 -0.17 -0.55 8.24 7.54 2khnA17 VAL 86 HA -0.05 0.18 0.50 -0.75 4.13 4.00 2khnA17 VAL 86 HB -0.00 0.02 0.09 -0.04 2.12 2.18 2khnA17 VAL 86 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.92 2khnA17 VAL 86 HG23 0.00 0.05 -0.02 -0.04 0.95 0.93 2khnA17 GLU 87 H 0.05 -0.05 -0.31 -0.55 8.60 7.74 2khnA17 GLU 87 HA 0.04 0.26 0.40 -0.75 4.29 4.24 2khnA17 GLU 87 HB2 0.14 0.04 0.01 -0.04 2.09 2.24 2khnA17 GLU 87 HB3 0.09 0.03 -0.09 -0.04 1.99 1.98 2khnA17 GLU 87 HG2 0.04 -0.06 0.09 -0.04 2.34 2.37 2khnA17 GLU 87 HG3 0.06 -0.22 0.14 -0.04 2.34 2.28 2khnA17 PHE 88 H 0.21 0.63 -0.22 -0.55 8.34 8.41 2khnA17 PHE 88 HA 0.09 0.01 0.39 -0.75 4.62 4.35 2khnA17 PHE 88 HB2 0.18 0.05 -0.04 -0.04 3.15 3.30 2khnA17 PHE 88 HB3 0.03 0.08 0.05 -0.04 3.06 3.18 2khnA17 PHE 88 HD2 0.05 0.01 -0.11 -0.04 7.28 7.19 2khnA17 PHE 88 HE2 -0.18 0.06 0.00 -0.04 7.38 7.22 2khnA17 PHE 88 HZ -0.35 0.04 -0.11 -0.04 7.32 6.87 2khnA17 SER 89 H -0.04 0.27 -0.53 -0.55 8.46 7.62 2khnA17 SER 89 HA -0.29 -0.00 0.27 -0.75 4.49 3.71 2khnA17 SER 89 HB2 -0.12 0.24 0.16 -0.04 3.95 4.19 2khnA17 SER 89 HB3 -0.13 -0.04 0.03 -0.04 3.93 3.74 2khnA17 ILE 90 H -0.06 0.28 -0.45 -0.55 8.25 7.48 2khnA17 ILE 90 HA -0.04 0.13 0.54 -0.75 4.18 4.06 2khnA17 ILE 90 HB -0.00 0.08 0.07 -0.04 1.89 2.00 2khnA17 ILE 90 HG12 0.01 -0.06 -0.05 -0.04 1.49 1.35 2khnA17 ILE 90 HG13 0.03 -0.01 0.06 -0.04 1.21 1.24 2khnA17 ILE 90 HG23 0.01 0.09 0.02 -0.04 0.93 1.01 2khnA17 ILE 90 HD13 0.04 0.06 -0.11 -0.04 0.88 0.83 2khnA17 ALA 91 H -0.11 0.26 -0.22 -0.55 8.40 7.78 2khnA17 ALA 91 HA -0.04 0.09 0.38 -0.75 4.34 4.01 2khnA17 ALA 91 HB3 0.05 0.02 0.06 -0.04 1.41 1.51 2khnA17 MET 92 H -0.36 0.48 -0.17 -0.55 8.47 7.87 2khnA17 MET 92 HA -0.19 0.04 0.22 -0.75 4.52 3.84 2khnA17 MET 92 HB2 -0.11 -0.02 0.04 -0.04 2.15 2.02 2khnA17 MET 92 HB3 -0.80 0.02 0.07 -0.04 2.03 1.28 2khnA17 MET 92 HG2 -0.03 -0.08 0.03 -0.04 2.63 2.50 2khnA17 MET 92 HG3 -0.19 0.17 -0.02 -0.04 2.56 2.48 2khnA17 MET 92 HE3 0.05 0.08 0.04 -0.04 2.10 2.23 2khnA17 LYS 93 H -0.10 0.21 -0.54 -0.55 8.42 7.44 2khnA17 LYS 93 HA -0.05 0.16 0.87 -0.75 4.32 4.55 2khnA17 LYS 93 HB2 -0.19 -0.01 0.03 -0.04 1.87 1.65 2khnA17 LYS 93 HB3 -0.09 -0.00 0.00 -0.04 1.79 1.66 2khnA17 LYS 93 HG2 -0.09 0.07 0.03 -0.04 1.46 1.43 2khnA17 LYS 93 HG3 -0.15 0.06 -0.06 -0.04 1.46 1.27 2khnA17 LYS 93 HD2 -0.08 0.02 -0.06 -0.04 1.69 1.52 2khnA17 LYS 93 HD3 -0.29 -0.04 -0.06 -0.04 1.68 1.25 2khnA17 LYS 93 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.82 2khnA17 LYS 93 HE3 -0.04 0.03 -0.25 -0.04 2.99 2.69 2khnA17 LEU 94 H -0.08 0.24 -0.13 -0.55 8.37 7.86 2khnA17 LEU 94 HA -0.11 0.05 0.32 -0.75 4.35 3.85 2khnA17 LEU 94 HB2 -0.05 0.18 0.23 -0.04 1.64 1.96 2khnA17 LEU 94 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.49 2khnA17 LEU 94 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 2khnA17 LEU 94 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 2khnA17 LEU 94 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 2khnA17 ILE 95 H 0.00 0.52 -0.11 -0.55 8.25 8.12 2khnA17 ILE 95 HA -0.01 0.06 0.42 -0.75 4.18 3.89 2khnA17 ILE 95 HB 0.21 0.05 0.03 -0.04 1.89 2.13 2khnA17 ILE 95 HG12 -0.02 0.04 0.03 -0.04 1.49 1.49 2khnA17 ILE 95 HG13 0.48 -0.01 -0.06 -0.04 1.21 1.59 2khnA17 ILE 95 HG23 0.08 0.02 -0.18 -0.04 0.93 0.81 2khnA17 ILE 95 HD13 -0.23 -0.00 -0.01 -0.04 0.88 0.60 2khnA17 LYS 96 H 0.03 0.20 -0.32 -0.55 8.42 7.78 2khnA17 LYS 96 HA 0.01 0.09 0.38 -0.75 4.32 4.05 2khnA17 LYS 96 HB2 0.00 0.10 0.11 -0.04 1.87 2.04 2khnA17 LYS 96 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2khnA17 LYS 96 HG2 0.07 0.02 0.03 -0.04 1.46 1.54 2khnA17 LYS 96 HG3 0.04 -0.00 0.04 -0.04 1.46 1.49 2khnA17 LYS 96 HD2 0.01 -0.02 0.02 -0.04 1.69 1.67 2khnA17 LYS 96 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2khnA17 LYS 96 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2khnA17 LYS 96 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 2khnA17 LEU 97 H -0.04 0.49 -0.28 -0.55 8.37 7.99 2khnA17 LEU 97 HA 0.05 -0.02 0.40 -0.75 4.35 4.03 2khnA17 LEU 97 HB2 -0.24 0.08 0.06 -0.04 1.64 1.50 2khnA17 LEU 97 HB3 -0.08 0.18 0.12 -0.04 1.64 1.81 2khnA17 LEU 97 HG 0.11 -0.03 -0.24 -0.04 1.64 1.44 2khnA17 LEU 97 HD13 -0.45 -0.03 -0.03 -0.04 0.93 0.39 2khnA17 LEU 97 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.60 2khnA17 LYS 98 H 0.01 0.50 -0.31 -0.55 8.42 8.06 2khnA17 LYS 98 HA 0.05 0.14 0.48 -0.75 4.32 4.24 2khnA17 LYS 98 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2khnA17 LYS 98 HB3 0.00 0.15 0.14 -0.04 1.79 2.04 2khnA17 LYS 98 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.30 2khnA17 LYS 98 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.37 2khnA17 LYS 98 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 2khnA17 LYS 98 HD3 0.02 -0.10 -0.00 -0.04 1.68 1.55 2khnA17 LYS 98 HE2 0.04 -0.14 0.01 -0.04 2.99 2.86 2khnA17 LYS 98 HE3 0.04 -0.00 0.08 -0.04 2.99 3.06 2khnA17 LEU 99 H 0.01 0.40 -0.20 -0.55 8.37 8.04 2khnA17 LEU 99 HA -0.01 0.05 0.42 -0.75 4.35 4.05 2khnA17 LEU 99 HB2 0.00 0.06 0.17 -0.04 1.64 1.83 2khnA17 LEU 99 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 2khnA17 LEU 99 HG -0.01 0.06 -0.01 -0.04 1.64 1.63 2khnA17 LEU 99 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.78 2khnA17 LEU 99 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2khnA17 GLN 100 H 0.04 0.42 -0.31 -0.55 8.47 8.07 2khnA17 GLN 100 HA -0.03 0.05 0.53 -0.75 4.36 4.16 2khnA17 GLN 100 HB2 0.26 0.08 0.11 -0.04 2.15 2.57 2khnA17 GLN 100 HB3 0.06 -0.09 0.09 -0.04 2.02 2.03 2khnA17 GLN 100 HG2 0.07 0.35 0.02 -0.04 2.40 2.79 2khnA17 GLN 100 HG3 0.14 -0.11 -0.02 -0.04 2.39 2.37 2khnA17 GLN 100 HE21 0.09 -0.05 0.01 -0.04 6.97 6.98 2khnA17 GLN 100 HE22 0.03 -0.03 0.00 -0.04 7.69 7.65 2khnA17 GLY 101 H -0.02 0.29 -0.61 -0.55 8.43 7.54 2khnA17 GLY 101 HA2 -0.05 0.07 0.25 -0.51 4.01 3.77 2khnA17 GLY 101 HA3 -0.14 0.06 0.58 -0.51 4.01 3.99 2khnA17 TYR 102 H 0.07 0.37 0.02 -0.55 8.29 8.19 2khnA17 TYR 102 HA 0.07 0.08 0.71 -0.75 4.56 4.67 2khnA17 TYR 102 HB2 0.06 0.10 -0.02 -0.04 3.06 3.16 2khnA17 TYR 102 HB3 0.18 -0.04 0.03 -0.04 2.98 3.11 2khnA17 TYR 102 HD2 0.05 0.03 0.02 -0.04 7.15 7.21 2khnA17 TYR 102 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.79 2khnA17 GLN 103 H 0.27 0.07 0.14 -0.55 8.47 8.40 2khnA17 GLN 103 HA 0.10 0.11 0.48 -0.75 4.36 4.31 2khnA17 GLN 103 HB2 0.09 0.03 0.06 -0.04 2.15 2.28 2khnA17 GLN 103 HB3 0.11 -0.03 0.11 -0.04 2.02 2.17 2khnA17 GLN 103 HG2 0.06 0.02 -0.17 -0.04 2.40 2.27 2khnA17 GLN 103 HG3 0.05 -0.01 0.00 -0.04 2.39 2.40 2khnA17 GLN 103 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 2khnA17 GLN 103 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2khnA17 LEU 104 H 0.09 0.12 -0.03 -0.55 8.37 8.00 2khnA17 LEU 104 HA 0.13 0.08 0.44 -0.75 4.35 4.25 2khnA17 LEU 104 HB2 0.21 0.07 -0.42 -0.04 1.64 1.46 2khnA17 LEU 104 HB3 0.10 -0.02 0.07 -0.04 1.64 1.75 2khnA17 LEU 104 HG 0.19 -0.07 -0.02 -0.04 1.64 1.70 2khnA17 LEU 104 HD13 0.10 0.03 -0.16 -0.04 0.93 0.85 2khnA17 LEU 104 HD23 0.40 -0.00 0.09 -0.04 0.89 1.33 2khnA17 PRO 105 HA 0.03 0.15 0.55 -0.51 4.44 4.66 2khnA17 PRO 105 HB2 0.02 -0.10 0.12 -0.04 2.28 2.27 2khnA17 PRO 105 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 2khnA17 PRO 105 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 2khnA17 PRO 105 HG3 0.03 0.03 0.02 -0.04 2.03 2.07 2khnA17 PRO 105 HD2 0.04 0.25 0.08 -0.04 3.68 4.01 2khnA17 PRO 105 HD3 0.06 0.10 0.01 -0.04 3.65 3.77 2khnA17 SER 106 H 0.02 0.11 0.10 -0.55 8.46 8.14 2khnA17 SER 106 HA 0.01 0.17 0.23 -0.75 4.49 4.15 2khnA17 SER 106 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 2khnA17 SER 106 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 2khnA17 ALA 107 H 0.01 -0.06 -0.88 -0.55 8.40 6.93 2khnA17 ALA 107 HA 0.00 0.15 0.85 -0.75 4.34 4.58 2khnA17 ALA 107 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.35 2khnA17 LEU 108 H 0.01 0.17 0.06 -0.55 8.37 8.07 2khnA17 LEU 108 HA 0.06 0.14 0.51 -0.75 4.35 4.31 2khnA17 LEU 108 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 2khnA17 LEU 108 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 2khnA17 LEU 108 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 2khnA17 LEU 108 HD13 0.02 0.09 0.03 -0.04 0.93 1.02 2khnA17 LEU 108 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 2khnA17 PRO 109 HA -0.05 0.15 0.51 -0.51 4.44 4.54 2khnA17 PRO 109 HB2 -0.01 -0.18 0.01 -0.04 2.28 2.05 2khnA17 PRO 109 HB3 -0.21 0.05 0.12 -0.04 2.02 1.94 2khnA17 PRO 109 HG2 0.31 0.05 0.09 -0.04 2.03 2.43 2khnA17 PRO 109 HG3 -0.03 0.12 0.10 -0.04 2.03 2.17 2khnA17 PRO 109 HD2 0.14 0.04 0.20 -0.04 3.68 4.02 2khnA17 PRO 109 HD3 0.13 0.25 0.26 -0.04 3.65 4.24 2khnA17 PRO 110 HA -0.00 0.15 0.37 -0.51 4.44 4.44 2khnA17 PRO 110 HB2 -0.02 0.04 -0.00 -0.04 2.28 2.26 2khnA17 PRO 110 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 2khnA17 PRO 110 HG2 -0.06 -0.04 0.13 -0.04 2.03 2.02 2khnA17 PRO 110 HG3 -0.05 0.08 0.10 -0.04 2.03 2.12 2khnA17 PRO 110 HD2 -0.09 0.09 0.25 -0.04 3.68 3.88 2khnA17 PRO 110 HD3 -0.05 0.23 0.21 -0.04 3.65 4.00 2khnA17 VAL 111 H -0.01 0.13 -0.13 -0.55 8.24 7.68 2khnA17 VAL 111 HA 0.03 0.07 0.33 -0.75 4.13 3.80 2khnA17 VAL 111 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 2khnA17 VAL 111 HG13 0.09 0.03 -0.14 -0.04 0.97 0.92 2khnA17 VAL 111 HG23 0.07 -0.00 -0.08 -0.04 0.95 0.90 2khnA17 MET 112 H 0.07 0.07 -0.60 -0.55 8.47 7.46 2khnA17 MET 112 HA 0.10 0.14 0.62 -0.75 4.52 4.62 2khnA17 MET 112 HB2 0.13 0.07 0.11 -0.04 2.15 2.42 2khnA17 MET 112 HB3 0.10 0.01 -0.02 -0.04 2.03 2.08 2khnA17 MET 112 HG2 0.34 0.02 -0.05 -0.04 2.63 2.90 2khnA17 MET 112 HG3 0.42 -0.03 0.03 -0.04 2.56 2.95 2khnA17 MET 112 HE3 0.07 0.05 -0.03 -0.04 2.10 2.14 2khnA17 LYS 113 H 0.04 0.33 -0.03 -0.55 8.42 8.21 2khnA17 LYS 113 HA 0.02 0.06 0.50 -0.75 4.32 4.15 2khnA17 LYS 113 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 2khnA17 LYS 113 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 2khnA17 LYS 113 HG2 0.01 0.00 -0.17 -0.04 1.46 1.26 2khnA17 LYS 113 HG3 0.01 -0.06 0.23 -0.04 1.46 1.60 2khnA17 LYS 113 HD2 0.00 0.38 -0.08 -0.04 1.69 1.95 2khnA17 LYS 113 HD3 0.00 -0.07 -0.05 -0.04 1.68 1.52 2khnA17 LYS 113 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2khnA17 LYS 113 HE3 -0.00 -0.04 0.07 -0.04 2.99 2.98 2khnA17 GLN 114 H 0.02 0.36 0.04 -0.55 8.47 8.34 2khnA17 GLN 114 HA 0.01 -0.00 0.28 -0.75 4.36 3.90 2khnA17 GLN 114 HB2 0.02 0.20 -0.21 -0.04 2.15 2.11 2khnA17 GLN 114 HB3 0.02 -0.28 0.18 -0.04 2.02 1.89 2khnA17 GLN 114 HG2 0.03 0.07 -0.49 -0.04 2.40 1.97 2khnA17 GLN 114 HG3 0.03 -0.05 -0.10 -0.04 2.39 2.23 2khnA17 GLN 114 HE21 0.02 0.48 0.15 -0.04 6.97 7.57 2khnA17 GLN 114 HE22 0.01 -0.14 -0.05 -0.04 7.69 7.47 2khnA17 GLN 115 H 0.01 -0.02 0.11 -0.55 8.47 8.02 2khnA17 GLN 115 HA 0.01 -0.05 0.34 -0.75 4.36 3.90 2khnA17 GLN 115 HB2 0.00 -0.05 0.10 -0.04 2.15 2.16 2khnA17 GLN 115 HB3 0.01 -0.01 -0.11 -0.04 2.02 1.87 2khnA17 GLN 115 HG2 0.00 0.46 -0.34 -0.04 2.40 2.49 2khnA17 GLN 115 HG3 0.00 0.09 -0.27 -0.04 2.39 2.17 2khnA17 GLN 115 HE21 0.01 0.59 -0.05 -0.04 6.97 7.47 2khnA17 GLN 115 HE22 0.00 -0.18 -0.02 -0.04 7.69 7.46 2khnA17 PRO 116 HA -0.00 0.05 0.64 -0.51 4.44 4.62 2khnA17 PRO 116 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.21 2khnA17 PRO 116 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2khnA17 PRO 116 HG2 0.00 0.02 0.07 -0.04 2.03 2.07 2khnA17 PRO 116 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 2khnA17 PRO 116 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 2khnA17 PRO 116 HD3 0.00 0.04 0.20 -0.04 3.65 3.85 2khnA17 VAL 117 H -0.00 0.13 0.18 -0.55 8.24 7.99 2khnA17 VAL 117 HA -0.00 0.16 0.83 -0.75 4.13 4.37 2khnA17 VAL 117 HB -0.01 -0.06 0.05 -0.04 2.12 2.06 2khnA17 VAL 117 HG13 -0.00 0.05 -0.11 -0.04 0.97 0.87 2khnA17 VAL 117 HG23 -0.00 -0.00 0.00 -0.04 0.95 0.91 2khnA17 ALA 118 H -0.01 0.12 0.08 -0.55 8.40 8.05 2khnA17 ALA 118 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 2khnA17 ALA 118 HB3 -0.00 0.05 0.05 -0.04 1.41 1.46 2khnA17 ILE 119 H -0.01 0.12 0.04 -0.55 8.25 7.85 2khnA17 ILE 119 HA -0.00 0.21 0.84 -0.75 4.18 4.48 2khnA17 ILE 119 HB -0.01 -0.03 0.15 -0.04 1.89 1.96 2khnA17 ILE 119 HG12 -0.00 -0.09 -0.22 -0.04 1.49 1.14 2khnA17 ILE 119 HG13 -0.00 -0.00 -0.06 -0.04 1.21 1.10 2khnA17 ILE 119 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.77 2khnA17 ILE 119 HD13 -0.00 0.07 -0.28 -0.04 0.88 0.63 2khnA17 SER 120 H -0.00 0.36 0.15 -0.55 8.46 8.42 2khnA17 SER 120 HA -0.00 0.14 0.58 -0.75 4.49 4.45 2khnA17 SER 120 HB2 -0.00 0.02 -0.10 -0.04 3.95 3.83 2khnA17 SER 120 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.91 2khnA17 SER 121 H -0.00 0.22 0.04 -0.55 8.46 8.17 2khnA17 SER 121 HA -0.00 0.22 0.56 -0.75 4.49 4.51 2khnA17 SER 121 HB2 -0.00 0.07 -0.28 -0.04 3.95 3.69 2khnA17 SER 121 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88