============================================================================= 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 18.831 15.510 -66.612 -99.200 -91.000 HIS 4 0.900 25.079 14.245 -65.408 -99.200 -91.000 HIS 5 0.900 19.041 8.519 -65.152 -99.200 -91.000 HIS 6 0.900 24.687 6.734 -62.029 -99.200 -91.000 HIS 7 0.900 19.105 6.215 -56.902 -99.200 -91.000 HIS 8 0.900 25.734 11.102 -53.234 -99.200 -91.000 HIS 10 0.900 29.962 5.142 -46.848 -99.200 -91.000 PHE 14 1.000 28.340 0.101 -33.430 -99.200 -91.000 PHE 18 1.000 18.274 2.982 -26.653 -99.200 -91.000 TRP 25 1.040 11.148 6.389 -4.353 -99.200 -91.000 TRP6 25 1.020 9.727 5.545 -2.669 -99.200 -91.000 HIS 35 0.900 -2.425 -3.696 -9.564 -99.200 -91.000 PHE 39 1.000 -8.084 -6.640 -4.501 -99.200 -91.000 HIS 40 0.900 -5.291 -14.431 -5.618 -99.200 -91.000 PHE 48 1.000 -15.911 -4.460 -4.913 -99.200 -91.000 PHE 57 1.000 -1.590 -7.524 2.170 -99.200 -91.000 PHE 58 1.000 -1.577 -1.515 4.346 -99.200 -91.000 PHE 59 1.000 0.615 -6.675 13.514 -99.200 -91.000 TRP 72 1.040 -5.588 3.288 5.662 -99.200 -91.000 TRP6 72 1.020 -6.643 3.545 7.750 -99.200 -91.000 PHE 88 1.000 -3.452 -3.653 -1.849 -99.200 -91.000 TYR 102 0.840 14.599 2.397 1.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khnA10 MET 1 HA 0.03 -0.11 0.16 -0.75 4.52 3.85 2khnA10 MET 1 HB2 0.03 -0.05 -0.01 -0.04 2.15 2.08 2khnA10 MET 1 HB3 0.02 -0.00 0.04 -0.04 2.03 2.04 2khnA10 MET 1 HG2 0.02 0.00 0.03 -0.04 2.63 2.64 2khnA10 MET 1 HG3 0.03 0.02 -0.13 -0.04 2.56 2.43 2khnA10 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2khnA10 GLY 2 H 0.07 0.03 0.04 -0.55 8.43 8.02 2khnA10 GLY 2 HA2 0.08 -0.05 0.31 -0.51 4.01 3.84 2khnA10 GLY 2 HA3 0.07 0.22 0.79 -0.51 4.01 4.58 2khnA10 HIS 3 H 0.16 0.11 0.03 -0.55 8.41 8.16 2khnA10 HIS 3 HA -0.02 0.19 0.86 -0.75 4.63 4.91 2khnA10 HIS 3 HB2 0.00 0.01 -0.20 -0.04 3.26 3.03 2khnA10 HIS 3 HB3 0.03 -0.03 0.10 -0.04 3.20 3.26 2khnA10 HIS 3 HD2 -0.04 0.08 0.01 -0.04 6.97 6.98 2khnA10 HIS 3 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.60 2khnA10 HIS 4 H -0.14 0.18 0.02 -0.55 8.41 7.92 2khnA10 HIS 4 HA -0.04 0.02 0.45 -0.75 4.63 4.31 2khnA10 HIS 4 HB2 0.02 0.02 -0.02 -0.04 3.26 3.25 2khnA10 HIS 4 HB3 -0.01 0.00 0.06 -0.04 3.20 3.22 2khnA10 HIS 4 HD2 -0.00 -0.01 -0.09 -0.04 6.97 6.82 2khnA10 HIS 4 HE1 -0.05 0.02 0.03 -0.04 7.75 7.71 2khnA10 HIS 5 H -0.33 0.18 0.19 -0.55 8.41 7.91 2khnA10 HIS 5 HA -0.02 0.15 0.92 -0.75 4.63 4.93 2khnA10 HIS 5 HB2 -0.03 -0.02 -0.01 -0.04 3.26 3.16 2khnA10 HIS 5 HB3 0.00 0.08 -0.13 -0.04 3.20 3.11 2khnA10 HIS 5 HD2 -0.12 -0.02 -0.01 -0.04 6.97 6.78 2khnA10 HIS 5 HE1 -0.01 -0.04 0.06 -0.04 7.75 7.71 2khnA10 HIS 6 H 0.13 0.30 0.13 -0.55 8.41 8.43 2khnA10 HIS 6 HA -0.17 0.12 0.63 -0.75 4.63 4.46 2khnA10 HIS 6 HB2 0.01 -0.02 -0.05 -0.04 3.26 3.16 2khnA10 HIS 6 HB3 -0.03 0.01 -0.10 -0.04 3.20 3.04 2khnA10 HIS 6 HD2 -0.05 -0.10 -0.27 -0.04 6.97 6.51 2khnA10 HIS 6 HE1 -0.08 -0.01 0.01 -0.04 7.75 7.63 2khnA10 HIS 7 H -0.40 0.21 0.08 -0.55 8.41 7.75 2khnA10 HIS 7 HA 0.04 0.18 1.03 -0.75 4.63 5.13 2khnA10 HIS 7 HB2 -0.01 0.07 -0.00 -0.04 3.26 3.27 2khnA10 HIS 7 HB3 0.02 0.03 0.02 -0.04 3.20 3.22 2khnA10 HIS 7 HD2 0.04 0.00 0.10 -0.04 6.97 7.07 2khnA10 HIS 7 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 2khnA10 HIS 8 H 0.03 0.17 0.08 -0.55 8.41 8.14 2khnA10 HIS 8 HA 0.09 0.13 0.69 -0.75 4.63 4.79 2khnA10 HIS 8 HB2 0.05 0.01 -0.01 -0.04 3.26 3.27 2khnA10 HIS 8 HB3 0.04 0.01 0.01 -0.04 3.20 3.21 2khnA10 HIS 8 HD2 0.06 0.04 0.04 -0.04 6.97 7.07 2khnA10 HIS 8 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 2khnA10 SER 9 H 0.16 0.24 0.14 -0.55 8.46 8.46 2khnA10 SER 9 HA 0.08 0.09 0.66 -0.75 4.49 4.56 2khnA10 SER 9 HB2 0.04 0.11 -0.24 -0.04 3.95 3.81 2khnA10 SER 9 HB3 0.09 0.02 0.04 -0.04 3.93 4.03 2khnA10 HIS 10 H 0.15 0.20 -0.05 -0.55 8.41 8.15 2khnA10 HIS 10 HA 0.04 0.18 0.58 -0.75 4.63 4.68 2khnA10 HIS 10 HB2 0.06 0.05 -0.06 -0.04 3.26 3.27 2khnA10 HIS 10 HB3 0.06 -0.01 0.12 -0.04 3.20 3.33 2khnA10 HIS 10 HD2 0.03 0.04 -0.05 -0.04 6.97 6.94 2khnA10 HIS 10 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2khnA10 MET 11 H 0.04 0.19 -0.06 -0.55 8.47 8.09 2khnA10 MET 11 HA -0.08 0.15 0.82 -0.75 4.52 4.65 2khnA10 MET 11 HB2 -0.01 0.03 0.00 -0.04 2.15 2.12 2khnA10 MET 11 HB3 -0.00 -0.01 0.03 -0.04 2.03 2.00 2khnA10 MET 11 HG2 0.02 -0.04 0.08 -0.04 2.63 2.66 2khnA10 MET 11 HG3 0.01 0.03 0.13 -0.04 2.56 2.69 2khnA10 MET 11 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2khnA10 ALA 12 H -0.14 0.26 0.07 -0.55 8.40 8.05 2khnA10 ALA 12 HA -0.02 0.17 0.83 -0.75 4.34 4.57 2khnA10 ALA 12 HB3 -0.09 0.02 -0.01 -0.04 1.41 1.28 2khnA10 GLN 13 H 0.01 0.20 0.05 -0.55 8.47 8.19 2khnA10 GLN 13 HA 0.03 0.18 0.94 -0.75 4.36 4.77 2khnA10 GLN 13 HB2 0.00 0.01 0.04 -0.04 2.15 2.17 2khnA10 GLN 13 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 2khnA10 GLN 13 HG2 -0.00 0.06 -0.09 -0.04 2.40 2.32 2khnA10 GLN 13 HG3 -0.01 -0.09 -0.20 -0.04 2.39 2.05 2khnA10 GLN 13 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 2khnA10 GLN 13 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2khnA10 PHE 14 H 0.12 0.17 0.03 -0.55 8.34 8.11 2khnA10 PHE 14 HA -0.02 0.24 0.86 -0.75 4.62 4.94 2khnA10 PHE 14 HB2 -0.02 -0.00 -0.11 -0.04 3.15 2.98 2khnA10 PHE 14 HB3 -0.02 -0.03 0.16 -0.04 3.06 3.12 2khnA10 PHE 14 HD2 -0.02 -0.02 -0.07 -0.04 7.28 7.13 2khnA10 PHE 14 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 2khnA10 PHE 14 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 2khnA10 PRO 15 HA -0.08 0.01 0.46 -0.51 4.44 4.32 2khnA10 PRO 15 HB2 -0.16 0.08 -0.10 -0.04 2.28 2.07 2khnA10 PRO 15 HB3 -0.07 0.01 0.04 -0.04 2.02 1.96 2khnA10 PRO 15 HG2 -0.11 0.04 0.00 -0.04 2.03 1.93 2khnA10 PRO 15 HG3 -0.06 -0.01 -0.05 -0.04 2.03 1.86 2khnA10 PRO 15 HD2 -0.37 0.11 0.12 -0.04 3.68 3.51 2khnA10 PRO 15 HD3 -0.12 0.23 -0.22 -0.04 3.65 3.50 2khnA10 THR 16 H -0.13 0.06 0.19 -0.55 8.28 7.85 2khnA10 THR 16 HA -0.14 0.11 0.60 -0.75 4.39 4.21 2khnA10 THR 16 HB -0.21 0.13 0.03 -0.04 4.32 4.23 2khnA10 THR 16 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 2khnA10 PRO 17 HA -0.30 0.09 0.46 -0.51 4.44 4.18 2khnA10 PRO 17 HB2 -0.08 0.01 -0.07 -0.04 2.28 2.10 2khnA10 PRO 17 HB3 -0.07 0.02 0.13 -0.04 2.02 2.06 2khnA10 PRO 17 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 2khnA10 PRO 17 HG3 -0.12 0.08 0.07 -0.04 2.03 2.02 2khnA10 PRO 17 HD2 -0.10 0.06 0.16 -0.04 3.68 3.76 2khnA10 PRO 17 HD3 -0.14 0.24 0.26 -0.04 3.65 3.97 2khnA10 PHE 18 H 0.03 0.18 0.14 -0.55 8.34 8.14 2khnA10 PHE 18 HA -0.01 0.19 0.94 -0.75 4.62 4.99 2khnA10 PHE 18 HB2 -0.01 0.00 0.11 -0.04 3.15 3.21 2khnA10 PHE 18 HB3 -0.01 -0.06 0.01 -0.04 3.06 2.96 2khnA10 PHE 18 HD2 -0.01 -0.04 -0.01 -0.04 7.28 7.17 2khnA10 PHE 18 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 2khnA10 PHE 18 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 2khnA10 GLY 19 H 0.11 0.22 0.02 -0.55 8.43 8.24 2khnA10 GLY 19 HA2 0.06 0.22 0.78 -0.51 4.01 4.56 2khnA10 GLY 19 HA3 0.04 0.06 0.37 -0.51 4.01 3.97 2khnA10 GLY 20 H 0.09 0.18 -0.22 -0.55 8.43 7.93 2khnA10 GLY 20 HA2 0.04 0.14 0.45 -0.51 4.01 4.13 2khnA10 GLY 20 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 2khnA10 SER 21 H 0.02 0.46 0.09 -0.55 8.46 8.48 2khnA10 SER 21 HA 0.00 0.15 0.89 -0.75 4.49 4.78 2khnA10 SER 21 HB2 0.01 0.02 0.20 -0.04 3.95 4.14 2khnA10 SER 21 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 2khnA10 LEU 22 H 0.00 0.25 -0.10 -0.55 8.37 7.97 2khnA10 LEU 22 HA 0.00 0.23 0.76 -0.75 4.35 4.59 2khnA10 LEU 22 HB2 0.01 0.06 -0.03 -0.04 1.64 1.63 2khnA10 LEU 22 HB3 0.01 -0.33 0.18 -0.04 1.64 1.46 2khnA10 LEU 22 HG 0.02 0.11 -0.06 -0.04 1.64 1.66 2khnA10 LEU 22 HD13 0.02 -0.02 -0.37 -0.04 0.93 0.51 2khnA10 LEU 22 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2khnA10 ASP 23 H 0.01 0.11 0.07 -0.55 8.40 8.05 2khnA10 ASP 23 HA 0.03 -0.09 0.38 -0.75 4.63 4.20 2khnA10 ASP 23 HB2 0.01 -0.06 -0.05 -0.04 2.71 2.57 2khnA10 ASP 23 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 2khnA10 THR 24 H 0.01 0.01 0.09 -0.55 8.28 7.85 2khnA10 THR 24 HA -0.15 0.29 0.90 -0.75 4.39 4.67 2khnA10 THR 24 HB -0.13 -0.05 0.05 -0.04 4.32 4.14 2khnA10 THR 24 HG23 -0.45 0.02 -0.03 -0.04 1.22 0.72 2khnA10 TRP 25 H 0.12 -0.08 0.10 -0.55 7.97 7.57 2khnA10 TRP 25 HA -0.04 0.31 0.80 -0.75 4.62 4.94 2khnA10 TRP 25 HB2 -0.04 -0.07 0.08 -0.04 3.23 3.16 2khnA10 TRP 25 HB3 -0.03 -0.01 0.17 -0.04 3.23 3.32 2khnA10 TRP 25 HD1 -0.07 -0.06 -0.03 -0.04 7.22 7.03 2khnA10 TRP 25 HE1 -0.17 0.03 -0.04 -0.04 10.20 9.97 2khnA10 TRP 25 HE3 -0.03 -0.03 0.04 -0.04 7.59 7.52 2khnA10 TRP 25 HZ2 -0.24 0.02 -0.07 -0.04 7.44 7.11 2khnA10 TRP 25 HZ3 -0.02 -0.00 -0.07 -0.04 7.13 7.00 2khnA10 TRP 25 HH2 -0.03 0.01 -0.09 -0.04 7.19 7.04 2khnA10 ALA 26 H 0.05 -0.06 -0.44 -0.55 8.40 7.41 2khnA10 ALA 26 HA 0.08 0.22 0.63 -0.75 4.34 4.52 2khnA10 ALA 26 HB3 0.03 0.00 -0.08 -0.04 1.41 1.33 2khnA10 ILE 27 H 0.02 0.22 -0.02 -0.55 8.25 7.93 2khnA10 ILE 27 HA -0.00 0.12 0.74 -0.75 4.18 4.29 2khnA10 ILE 27 HB -0.00 -0.00 0.17 -0.04 1.89 2.02 2khnA10 ILE 27 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.42 2khnA10 ILE 27 HG13 0.01 -0.04 0.01 -0.04 1.21 1.15 2khnA10 ILE 27 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 2khnA10 ILE 27 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 2khnA10 THR 28 H -0.02 0.33 0.03 -0.55 8.28 8.08 2khnA10 THR 28 HA -0.01 0.14 0.52 -0.75 4.39 4.29 2khnA10 THR 28 HB -0.03 -0.21 0.09 -0.04 4.32 4.14 2khnA10 THR 28 HG23 -0.02 -0.01 0.13 -0.04 1.22 1.28 2khnA10 VAL 29 H -0.01 0.21 0.15 -0.55 8.24 8.05 2khnA10 VAL 29 HA 0.01 0.13 0.41 -0.75 4.13 3.92 2khnA10 VAL 29 HB -0.00 -0.04 0.11 -0.04 2.12 2.15 2khnA10 VAL 29 HG13 0.00 0.02 -0.05 -0.04 0.97 0.91 2khnA10 VAL 29 HG23 -0.00 0.02 0.10 -0.04 0.95 1.03 2khnA10 GLU 30 H -0.01 0.11 -0.13 -0.55 8.60 8.03 2khnA10 GLU 30 HA 0.00 0.11 0.44 -0.75 4.29 4.09 2khnA10 GLU 30 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 2khnA10 GLU 30 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 2khnA10 GLU 30 HG2 -0.01 0.03 -0.28 -0.04 2.34 2.03 2khnA10 GLU 30 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 2khnA10 GLU 31 H -0.01 0.04 -0.23 -0.55 8.60 7.86 2khnA10 GLU 31 HA 0.00 0.06 0.38 -0.75 4.29 3.98 2khnA10 GLU 31 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 2khnA10 GLU 31 HB3 -0.01 0.06 0.06 -0.04 1.99 2.05 2khnA10 GLU 31 HG2 -0.04 -0.14 0.11 -0.04 2.34 2.24 2khnA10 GLU 31 HG3 -0.05 0.16 0.14 -0.04 2.34 2.55 2khnA10 ARG 32 H 0.03 0.73 -0.29 -0.55 8.46 8.37 2khnA10 ARG 32 HA 0.08 0.03 0.34 -0.75 4.34 4.04 2khnA10 ARG 32 HB2 0.03 0.10 -0.05 -0.04 1.90 1.94 2khnA10 ARG 32 HB3 0.04 0.10 0.10 -0.04 1.80 2.00 2khnA10 ARG 32 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 2khnA10 ARG 32 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.61 2khnA10 ARG 32 HD2 0.06 -0.01 -0.10 -0.04 3.22 3.13 2khnA10 ARG 32 HD3 0.15 0.01 -0.26 -0.04 3.22 3.08 2khnA10 ALA 33 H 0.05 0.46 -0.23 -0.55 8.40 8.14 2khnA10 ALA 33 HA 0.04 0.05 0.52 -0.75 4.34 4.19 2khnA10 ALA 33 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 2khnA10 LYS 34 H 0.05 0.53 -0.16 -0.55 8.42 8.29 2khnA10 LYS 34 HA 0.03 -0.01 0.30 -0.75 4.32 3.88 2khnA10 LYS 34 HB2 0.03 0.09 0.19 -0.04 1.87 2.14 2khnA10 LYS 34 HB3 0.04 -0.00 -0.05 -0.04 1.79 1.73 2khnA10 LYS 34 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2khnA10 LYS 34 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.36 2khnA10 LYS 34 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 2khnA10 LYS 34 HD3 0.04 -0.08 0.05 -0.04 1.68 1.65 2khnA10 LYS 34 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2khnA10 LYS 34 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2khnA10 HIS 35 H 0.18 0.48 -0.26 -0.55 8.41 8.27 2khnA10 HIS 35 HA 0.05 0.00 0.23 -0.75 4.63 4.16 2khnA10 HIS 35 HB2 0.02 -0.07 0.08 -0.04 3.26 3.25 2khnA10 HIS 35 HB3 0.00 0.17 0.15 -0.04 3.20 3.48 2khnA10 HIS 35 HD2 0.05 -0.06 -0.14 -0.04 6.97 6.77 2khnA10 HIS 35 HE1 0.02 -0.02 0.04 -0.04 7.75 7.75 2khnA10 ASP 36 H -0.36 0.35 -0.44 -0.55 8.40 7.40 2khnA10 ASP 36 HA -0.16 0.03 0.41 -0.75 4.63 4.17 2khnA10 ASP 36 HB2 -0.36 0.02 0.12 -0.04 2.71 2.45 2khnA10 ASP 36 HB3 -0.11 0.16 0.16 -0.04 2.70 2.87 2khnA10 GLN 37 H 0.00 0.36 -0.04 -0.55 8.47 8.25 2khnA10 GLN 37 HA 0.06 0.06 0.43 -0.75 4.36 4.16 2khnA10 GLN 37 HB2 0.03 0.10 0.12 -0.04 2.15 2.36 2khnA10 GLN 37 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 2khnA10 GLN 37 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.31 2khnA10 GLN 37 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 2khnA10 GLN 37 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2khnA10 GLN 37 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 2khnA10 GLN 38 H 0.15 0.58 -0.13 -0.55 8.47 8.53 2khnA10 GLN 38 HA 0.27 0.09 0.49 -0.75 4.36 4.46 2khnA10 GLN 38 HB2 0.34 0.06 0.03 -0.04 2.15 2.54 2khnA10 GLN 38 HB3 0.39 -0.02 -0.04 -0.04 2.02 2.31 2khnA10 GLN 38 HG2 0.12 0.27 -0.03 -0.04 2.40 2.72 2khnA10 GLN 38 HG3 0.09 -0.05 -0.09 -0.04 2.39 2.29 2khnA10 GLN 38 HE21 0.19 -0.02 -0.04 -0.04 6.97 7.05 2khnA10 GLN 38 HE22 0.15 0.04 -0.05 -0.04 7.69 7.79 2khnA10 PHE 39 H 0.37 0.48 -0.29 -0.55 8.34 8.34 2khnA10 PHE 39 HA -0.57 -0.00 0.39 -0.75 4.62 3.69 2khnA10 PHE 39 HB2 0.11 0.03 0.10 -0.04 3.15 3.35 2khnA10 PHE 39 HB3 -0.01 0.17 0.17 -0.04 3.06 3.36 2khnA10 PHE 39 HD2 -0.38 0.02 -0.04 -0.04 7.28 6.84 2khnA10 PHE 39 HE2 -0.17 -0.04 -0.09 -0.04 7.38 7.04 2khnA10 PHE 39 HZ -0.16 0.23 -0.12 -0.04 7.32 7.23 2khnA10 HIS 40 H 0.13 0.43 -0.21 -0.55 8.41 8.22 2khnA10 HIS 40 HA -0.28 0.03 0.48 -0.75 4.63 4.11 2khnA10 HIS 40 HB2 -0.04 0.06 0.14 -0.04 3.26 3.39 2khnA10 HIS 40 HB3 -0.02 0.13 0.15 -0.04 3.20 3.42 2khnA10 HIS 40 HD2 -0.05 0.03 -0.18 -0.04 6.97 6.71 2khnA10 HIS 40 HE1 -0.04 -0.03 -0.00 -0.04 7.75 7.64 2khnA10 SER 41 H 0.11 0.49 -0.26 -0.55 8.46 8.24 2khnA10 SER 41 HA 0.14 0.05 0.46 -0.75 4.49 4.38 2khnA10 SER 41 HB2 0.17 0.01 0.10 -0.04 3.95 4.19 2khnA10 SER 41 HB3 0.42 0.07 0.07 -0.04 3.93 4.45 2khnA10 LEU 42 H -0.22 0.21 -0.62 -0.55 8.37 7.19 2khnA10 LEU 42 HA -0.10 0.00 0.38 -0.75 4.35 3.88 2khnA10 LEU 42 HB2 -0.68 0.08 0.14 -0.04 1.64 1.14 2khnA10 LEU 42 HB3 -0.47 0.01 -0.14 -0.04 1.64 1.00 2khnA10 LEU 42 HG -0.93 -0.00 -0.04 -0.04 1.64 0.63 2khnA10 LEU 42 HD13 -0.85 -0.04 -0.11 -0.04 0.93 -0.11 2khnA10 LEU 42 HD23 -0.08 -0.03 -0.16 -0.04 0.89 0.58 2khnA10 LYS 43 H -0.19 0.25 -0.69 -0.55 8.42 7.25 2khnA10 LYS 43 HA -0.17 0.09 0.27 -0.75 4.32 3.77 2khnA10 LYS 43 HB2 -0.03 0.13 0.25 -0.04 1.87 2.18 2khnA10 LYS 43 HB3 -0.05 -0.09 0.09 -0.04 1.79 1.70 2khnA10 LYS 43 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2khnA10 LYS 43 HG3 0.05 0.28 -0.42 -0.04 1.46 1.33 2khnA10 LYS 43 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 2khnA10 LYS 43 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 2khnA10 LYS 43 HE2 0.08 0.12 -0.02 -0.04 2.99 3.13 2khnA10 LYS 43 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.89 2khnA10 PRO 44 HA -0.18 0.06 0.42 -0.51 4.44 4.23 2khnA10 PRO 44 HB2 -0.29 -0.24 -0.25 -0.04 2.28 1.45 2khnA10 PRO 44 HB3 -0.54 -0.01 -0.28 -0.04 2.02 1.15 2khnA10 PRO 44 HG2 -0.50 -0.01 0.03 -0.04 2.03 1.52 2khnA10 PRO 44 HG3 -1.30 0.06 -0.08 -0.04 2.03 0.67 2khnA10 PRO 44 HD2 -0.43 0.14 0.21 -0.04 3.68 3.55 2khnA10 PRO 44 HD3 -0.67 0.37 0.09 -0.04 3.65 3.40 2khnA10 ILE 45 H -0.05 0.28 0.27 -0.55 8.25 8.21 2khnA10 ILE 45 HA -0.06 0.18 0.42 -0.75 4.18 3.97 2khnA10 ILE 45 HB 0.01 -0.16 0.21 -0.04 1.89 1.92 2khnA10 ILE 45 HG12 -0.03 0.09 0.05 -0.04 1.49 1.56 2khnA10 ILE 45 HG13 -0.03 0.04 0.20 -0.04 1.21 1.38 2khnA10 ILE 45 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 2khnA10 ILE 45 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.86 2khnA10 SER 46 H 0.04 0.12 0.12 -0.55 8.46 8.19 2khnA10 SER 46 HA -0.01 0.27 0.76 -0.75 4.49 4.76 2khnA10 SER 46 HB2 0.14 0.04 0.19 -0.04 3.95 4.28 2khnA10 SER 46 HB3 0.07 0.04 0.05 -0.04 3.93 4.05 2khnA10 GLY 47 H -0.12 0.23 -0.77 -0.55 8.43 7.22 2khnA10 GLY 47 HA2 -0.23 0.09 0.21 -0.51 4.01 3.57 2khnA10 GLY 47 HA3 -0.39 0.18 0.73 -0.51 4.01 4.02 2khnA10 PHE 48 H 0.01 -0.07 -0.28 -0.55 8.34 7.46 2khnA10 PHE 48 HA 0.20 0.20 0.80 -0.75 4.62 5.07 2khnA10 PHE 48 HB2 0.03 -0.03 -0.05 -0.04 3.15 3.06 2khnA10 PHE 48 HB3 0.05 0.01 0.13 -0.04 3.06 3.21 2khnA10 PHE 48 HD2 0.03 -0.07 -0.05 -0.04 7.28 7.15 2khnA10 PHE 48 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 2khnA10 PHE 48 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2khnA10 ILE 49 H 0.26 0.17 0.15 -0.55 8.25 8.29 2khnA10 ILE 49 HA 0.05 0.16 0.89 -0.75 4.18 4.52 2khnA10 ILE 49 HB -0.01 -0.09 0.15 -0.04 1.89 1.90 2khnA10 ILE 49 HG12 0.06 0.17 -0.24 -0.04 1.49 1.44 2khnA10 ILE 49 HG13 -0.03 0.02 -0.10 -0.04 1.21 1.06 2khnA10 ILE 49 HG23 0.01 0.02 -0.29 -0.04 0.93 0.63 2khnA10 ILE 49 HD13 0.19 -0.04 -0.09 -0.04 0.88 0.89 2khnA10 THR 50 H -0.00 0.18 0.24 -0.55 8.28 8.15 2khnA10 THR 50 HA 0.03 0.23 0.73 -0.75 4.39 4.63 2khnA10 THR 50 HB 0.02 0.14 -0.14 -0.04 4.32 4.30 2khnA10 THR 50 HG23 -0.01 -0.05 -0.03 -0.04 1.22 1.08 2khnA10 GLY 51 H 0.00 0.19 0.28 -0.55 8.43 8.36 2khnA10 GLY 51 HA2 -0.26 0.11 0.41 -0.51 4.01 3.76 2khnA10 GLY 51 HA3 -0.10 0.24 0.49 -0.51 4.01 4.14 2khnA10 ASP 52 H -0.08 0.10 -0.01 -0.55 8.40 7.87 2khnA10 ASP 52 HA -0.14 0.12 0.44 -0.75 4.63 4.30 2khnA10 ASP 52 HB2 -0.05 0.03 0.11 -0.04 2.71 2.76 2khnA10 ASP 52 HB3 -0.04 -0.03 0.07 -0.04 2.70 2.66 2khnA10 GLN 53 H -0.06 -0.01 -0.32 -0.55 8.47 7.54 2khnA10 GLN 53 HA -0.00 0.14 0.51 -0.75 4.36 4.25 2khnA10 GLN 53 HB2 -0.03 -0.21 0.25 -0.04 2.15 2.12 2khnA10 GLN 53 HB3 -0.03 0.21 0.05 -0.04 2.02 2.21 2khnA10 GLN 53 HG2 -0.02 -0.13 0.06 -0.04 2.40 2.28 2khnA10 GLN 53 HG3 -0.02 -0.03 0.12 -0.04 2.39 2.42 2khnA10 GLN 53 HE21 -0.01 0.07 0.04 -0.04 6.97 7.03 2khnA10 GLN 53 HE22 -0.01 -0.11 0.01 -0.04 7.69 7.54 2khnA10 ALA 54 H -0.12 0.54 -0.00 -0.55 8.40 8.27 2khnA10 ALA 54 HA 0.13 0.05 0.47 -0.75 4.34 4.24 2khnA10 ALA 54 HB3 -0.47 0.04 0.06 -0.04 1.41 1.00 2khnA10 ARG 55 H -0.31 0.63 -0.13 -0.55 8.46 8.10 2khnA10 ARG 55 HA -0.28 -0.03 0.34 -0.75 4.34 3.62 2khnA10 ARG 55 HB2 -0.35 0.03 0.11 -0.04 1.90 1.66 2khnA10 ARG 55 HB3 -0.16 0.17 0.23 -0.04 1.80 2.00 2khnA10 ARG 55 HG2 -0.12 0.03 -0.17 -0.04 1.67 1.37 2khnA10 ARG 55 HG3 -0.16 -0.05 0.03 -0.04 1.67 1.44 2khnA10 ARG 55 HD2 -0.14 -0.04 -0.02 -0.04 3.22 2.98 2khnA10 ARG 55 HD3 -0.10 0.02 0.01 -0.04 3.22 3.11 2khnA10 ASN 56 H -0.00 0.43 -0.30 -0.55 8.53 8.11 2khnA10 ASN 56 HA 0.08 0.04 0.58 -0.75 4.76 4.71 2khnA10 ASN 56 HB2 0.06 0.12 0.24 -0.04 2.88 3.25 2khnA10 ASN 56 HB3 0.08 0.01 0.02 -0.04 2.79 2.86 2khnA10 ASN 56 HD21 -0.02 0.57 0.13 -0.04 7.03 7.66 2khnA10 ASN 56 HD22 -0.03 -0.11 0.00 -0.04 7.74 7.57 2khnA10 PHE 57 H 0.26 0.64 0.06 -0.55 8.34 8.76 2khnA10 PHE 57 HA 0.11 0.07 0.36 -0.75 4.62 4.41 2khnA10 PHE 57 HB2 0.10 0.12 0.15 -0.04 3.15 3.49 2khnA10 PHE 57 HB3 0.31 -0.05 0.18 -0.04 3.06 3.45 2khnA10 PHE 57 HD2 0.20 0.07 -0.19 -0.04 7.28 7.32 2khnA10 PHE 57 HE2 0.09 -0.05 -0.21 -0.04 7.38 7.17 2khnA10 PHE 57 HZ 0.15 -0.06 -0.05 -0.04 7.32 7.31 2khnA10 PHE 58 H 0.62 0.79 -0.09 -0.55 8.34 9.10 2khnA10 PHE 58 HA 0.08 0.02 0.33 -0.75 4.62 4.30 2khnA10 PHE 58 HB2 0.09 0.13 0.07 -0.04 3.15 3.40 2khnA10 PHE 58 HB3 0.11 -0.06 -0.04 -0.04 3.06 3.03 2khnA10 PHE 58 HD2 0.29 -0.00 0.03 -0.04 7.28 7.56 2khnA10 PHE 58 HE2 0.33 -0.04 -0.10 -0.04 7.38 7.53 2khnA10 PHE 58 HZ 0.24 -0.06 -0.13 -0.04 7.32 7.34 2khnA10 PHE 59 H 0.31 0.32 -0.36 -0.55 8.34 8.06 2khnA10 PHE 59 HA 0.04 0.16 0.45 -0.75 4.62 4.52 2khnA10 PHE 59 HB2 0.04 0.04 0.18 -0.04 3.15 3.36 2khnA10 PHE 59 HB3 0.02 0.11 0.16 -0.04 3.06 3.31 2khnA10 PHE 59 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 2khnA10 PHE 59 HE2 0.01 -0.08 0.02 -0.04 7.38 7.29 2khnA10 PHE 59 HZ 0.01 -0.03 0.01 -0.04 7.32 7.26 2khnA10 GLN 60 H 0.08 0.53 -0.18 -0.55 8.47 8.35 2khnA10 GLN 60 HA -0.07 -0.01 0.41 -0.75 4.36 3.93 2khnA10 GLN 60 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 2khnA10 GLN 60 HB3 -0.17 0.12 0.12 -0.04 2.02 2.06 2khnA10 GLN 60 HG2 -0.06 -0.04 0.11 -0.04 2.40 2.37 2khnA10 GLN 60 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.30 2khnA10 GLN 60 HE21 -0.14 0.01 -0.17 -0.04 6.97 6.63 2khnA10 GLN 60 HE22 -0.14 -0.04 -0.12 -0.04 7.69 7.35 2khnA10 SER 61 H -0.21 0.30 -0.55 -0.55 8.46 7.45 2khnA10 SER 61 HA -0.25 0.02 0.37 -0.75 4.49 3.87 2khnA10 SER 61 HB2 -0.19 0.16 0.09 -0.04 3.95 3.97 2khnA10 SER 61 HB3 -0.20 -0.07 0.04 -0.04 3.93 3.66 2khnA10 GLY 62 H -0.22 0.31 -0.45 -0.55 8.43 7.52 2khnA10 GLY 62 HA2 -0.23 0.00 0.23 -0.51 4.01 3.51 2khnA10 GLY 62 HA3 -0.14 0.15 0.79 -0.51 4.01 4.31 2khnA10 LEU 63 H -0.15 0.17 0.08 -0.55 8.37 7.92 2khnA10 LEU 63 HA -0.05 0.25 0.93 -0.75 4.35 4.72 2khnA10 LEU 63 HB2 0.01 0.03 -0.00 -0.04 1.64 1.64 2khnA10 LEU 63 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.55 2khnA10 LEU 63 HG -0.06 0.02 -0.34 -0.04 1.64 1.22 2khnA10 LEU 63 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2khnA10 LEU 63 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.70 2khnA10 PRO 64 HA 0.11 0.11 0.52 -0.51 4.44 4.67 2khnA10 PRO 64 HB2 0.07 -0.12 -0.00 -0.04 2.28 2.19 2khnA10 PRO 64 HB3 0.07 0.04 0.12 -0.04 2.02 2.22 2khnA10 PRO 64 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 2khnA10 PRO 64 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 2khnA10 PRO 64 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 2khnA10 PRO 64 HD3 -0.02 0.32 0.24 -0.04 3.65 4.16 2khnA10 GLN 65 H 0.22 0.18 0.18 -0.55 8.47 8.51 2khnA10 GLN 65 HA 0.21 0.10 0.33 -0.75 4.36 4.24 2khnA10 GLN 65 HB2 0.13 0.07 0.16 -0.04 2.15 2.47 2khnA10 GLN 65 HB3 0.10 0.04 0.14 -0.04 2.02 2.26 2khnA10 GLN 65 HG2 0.09 -0.03 -0.14 -0.04 2.40 2.28 2khnA10 GLN 65 HG3 0.08 -0.00 0.06 -0.04 2.39 2.48 2khnA10 GLN 65 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 2khnA10 GLN 65 HE22 0.00 0.01 -0.00 -0.04 7.69 7.67 2khnA10 PRO 66 HA 0.10 0.06 0.41 -0.51 4.44 4.49 2khnA10 PRO 66 HB2 0.07 0.09 -0.08 -0.04 2.28 2.32 2khnA10 PRO 66 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 2khnA10 PRO 66 HG2 0.07 0.07 -0.05 -0.04 2.03 2.08 2khnA10 PRO 66 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 2khnA10 PRO 66 HD2 0.11 -0.05 0.01 -0.04 3.68 3.71 2khnA10 PRO 66 HD3 0.08 0.15 0.10 -0.04 3.65 3.95 2khnA10 VAL 67 H 0.11 0.22 -0.65 -0.55 8.24 7.38 2khnA10 VAL 67 HA 0.11 0.10 0.58 -0.75 4.13 4.17 2khnA10 VAL 67 HB 0.09 0.26 0.07 -0.04 2.12 2.50 2khnA10 VAL 67 HG13 0.08 0.01 -0.10 -0.04 0.97 0.93 2khnA10 VAL 67 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.94 2khnA10 LEU 68 H 0.18 0.42 -0.07 -0.55 8.37 8.35 2khnA10 LEU 68 HA 0.38 0.06 0.34 -0.75 4.35 4.37 2khnA10 LEU 68 HB2 0.21 0.06 0.16 -0.04 1.64 2.02 2khnA10 LEU 68 HB3 0.34 -0.06 -0.04 -0.04 1.64 1.84 2khnA10 LEU 68 HG 0.22 0.26 -0.36 -0.04 1.64 1.72 2khnA10 LEU 68 HD13 0.33 -0.00 -0.14 -0.04 0.93 1.08 2khnA10 LEU 68 HD23 0.25 -0.00 -0.22 -0.04 0.89 0.87 2khnA10 ALA 69 H 0.20 0.70 -0.02 -0.55 8.40 8.73 2khnA10 ALA 69 HA 0.39 -0.02 0.31 -0.75 4.34 4.27 2khnA10 ALA 69 HB3 0.17 0.03 0.03 -0.04 1.41 1.60 2khnA10 GLN 70 H 0.17 0.28 -0.58 -0.55 8.47 7.79 2khnA10 GLN 70 HA 0.10 0.01 0.38 -0.75 4.36 4.09 2khnA10 GLN 70 HB2 0.12 0.17 0.14 -0.04 2.15 2.54 2khnA10 GLN 70 HB3 0.10 0.05 -0.02 -0.04 2.02 2.11 2khnA10 GLN 70 HG2 0.08 0.02 0.05 -0.04 2.40 2.51 2khnA10 GLN 70 HG3 0.07 0.00 0.06 -0.04 2.39 2.48 2khnA10 GLN 70 HE21 0.04 0.43 0.19 -0.04 6.97 7.60 2khnA10 GLN 70 HE22 0.02 -0.22 0.01 -0.04 7.69 7.46 2khnA10 ILE 71 H 0.25 0.39 -0.24 -0.55 8.25 8.11 2khnA10 ILE 71 HA 0.20 0.08 0.47 -0.75 4.18 4.17 2khnA10 ILE 71 HB 0.52 0.11 0.15 -0.04 1.89 2.63 2khnA10 ILE 71 HG12 0.15 -0.06 -0.11 -0.04 1.49 1.43 2khnA10 ILE 71 HG13 0.19 0.21 0.05 -0.04 1.21 1.62 2khnA10 ILE 71 HG23 0.26 -0.04 -0.10 -0.04 0.93 1.01 2khnA10 ILE 71 HD13 0.07 -0.02 -0.14 -0.04 0.88 0.75 2khnA10 TRP 72 H 0.47 0.70 -0.05 -0.55 7.97 8.54 2khnA10 TRP 72 HA 0.13 -0.04 0.29 -0.75 4.62 4.25 2khnA10 TRP 72 HB2 -0.15 0.04 -0.01 -0.04 3.23 3.07 2khnA10 TRP 72 HB3 0.01 0.09 0.07 -0.04 3.23 3.36 2khnA10 TRP 72 HD1 -0.01 -0.06 -0.03 -0.04 7.22 7.09 2khnA10 TRP 72 HE1 -0.02 -0.21 -0.31 -0.04 10.20 9.63 2khnA10 TRP 72 HE3 -0.03 0.03 -0.05 -0.04 7.59 7.50 2khnA10 TRP 72 HZ2 -0.02 0.03 0.05 -0.04 7.44 7.45 2khnA10 TRP 72 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.05 2khnA10 TRP 72 HH2 -0.02 0.01 0.00 -0.04 7.19 7.15 2khnA10 ALA 73 H 0.14 0.62 -0.23 -0.55 8.40 8.38 2khnA10 ALA 73 HA -0.34 -0.04 0.29 -0.75 4.34 3.49 2khnA10 ALA 73 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 2khnA10 LEU 74 H 0.07 0.29 -0.53 -0.55 8.37 7.66 2khnA10 LEU 74 HA -0.00 0.09 0.58 -0.75 4.35 4.27 2khnA10 LEU 74 HB2 0.09 0.15 0.10 -0.04 1.64 1.95 2khnA10 LEU 74 HB3 0.05 -0.08 -0.06 -0.04 1.64 1.50 2khnA10 LEU 74 HG 0.03 0.01 -0.10 -0.04 1.64 1.53 2khnA10 LEU 74 HD13 0.03 0.10 -0.12 -0.04 0.93 0.89 2khnA10 LEU 74 HD23 -0.01 -0.08 -0.02 -0.04 0.89 0.74 2khnA10 ALA 75 H 0.14 0.33 -0.23 -0.55 8.40 8.09 2khnA10 ALA 75 HA 0.12 0.02 0.23 -0.75 4.34 3.96 2khnA10 ALA 75 HB3 0.31 0.01 0.06 -0.04 1.41 1.75 2khnA10 ASP 76 H 0.07 0.49 -0.04 -0.55 8.40 8.36 2khnA10 ASP 76 HA 0.08 -0.04 0.64 -0.75 4.63 4.56 2khnA10 ASP 76 HB2 0.04 -0.27 0.17 -0.04 2.71 2.60 2khnA10 ASP 76 HB3 0.17 -0.00 0.10 -0.04 2.70 2.93 2khnA10 MET 77 H 0.03 0.29 0.34 -0.55 8.47 8.59 2khnA10 MET 77 HA -0.01 0.24 0.39 -0.75 4.52 4.39 2khnA10 MET 77 HB2 0.01 -0.14 0.14 -0.04 2.15 2.11 2khnA10 MET 77 HB3 -0.00 0.03 0.09 -0.04 2.03 2.11 2khnA10 MET 77 HG2 0.00 0.09 0.08 -0.04 2.63 2.76 2khnA10 MET 77 HG3 0.02 0.17 0.16 -0.04 2.56 2.88 2khnA10 MET 77 HE3 0.01 -0.02 0.02 -0.04 2.10 2.06 2khnA10 ASN 78 H 0.01 -0.08 -0.19 -0.55 8.53 7.72 2khnA10 ASN 78 HA -0.01 0.24 0.63 -0.75 4.76 4.86 2khnA10 ASN 78 HB2 -0.00 0.08 0.05 -0.04 2.88 2.97 2khnA10 ASN 78 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 2khnA10 ASN 78 HD21 0.01 0.13 -0.04 -0.04 7.03 7.09 2khnA10 ASN 78 HD22 0.03 -0.14 -0.02 -0.04 7.74 7.57 2khnA10 ASN 79 H -0.03 0.09 -0.64 -0.55 8.53 7.40 2khnA10 ASN 79 HA -0.13 -0.05 0.34 -0.75 4.76 4.17 2khnA10 ASN 79 HB2 -0.09 0.18 -0.08 -0.04 2.88 2.85 2khnA10 ASN 79 HB3 -0.08 0.09 0.06 -0.04 2.79 2.83 2khnA10 ASN 79 HD21 -0.16 -0.04 0.01 -0.04 7.03 6.79 2khnA10 ASN 79 HD22 -0.10 0.02 0.04 -0.04 7.74 7.65 2khnA10 ASP 80 H 0.00 -0.12 -0.01 -0.55 8.40 7.73 2khnA10 ASP 80 HA -0.00 0.36 0.75 -0.75 4.63 4.98 2khnA10 ASP 80 HB2 0.02 0.12 0.07 -0.04 2.71 2.87 2khnA10 ASP 80 HB3 0.02 0.03 -0.08 -0.04 2.70 2.63 2khnA10 GLY 81 H 0.05 -0.04 0.01 -0.55 8.43 7.90 2khnA10 GLY 81 HA2 0.37 0.08 0.24 -0.51 4.01 4.20 2khnA10 GLY 81 HA3 0.23 0.26 0.59 -0.51 4.01 4.57 2khnA10 ARG 82 H 0.20 -0.17 -0.17 -0.55 8.46 7.76 2khnA10 ARG 82 HA 0.13 0.11 0.92 -0.75 4.34 4.74 2khnA10 ARG 82 HB2 0.08 -0.06 -0.03 -0.04 1.90 1.86 2khnA10 ARG 82 HB3 0.07 0.13 0.01 -0.04 1.80 1.97 2khnA10 ARG 82 HG2 0.04 0.07 0.01 -0.04 1.67 1.75 2khnA10 ARG 82 HG3 0.07 -0.16 0.04 -0.04 1.67 1.58 2khnA10 ARG 82 HD2 0.12 -0.07 -0.62 -0.04 3.22 2.61 2khnA10 ARG 82 HD3 0.06 -0.02 -0.17 -0.04 3.22 3.05 2khnA10 MET 83 H 0.17 -0.19 0.04 -0.55 8.47 7.95 2khnA10 MET 83 HA 0.16 -0.14 0.39 -0.75 4.52 4.18 2khnA10 MET 83 HB2 0.21 0.33 0.18 -0.04 2.15 2.83 2khnA10 MET 83 HB3 0.25 0.03 -0.09 -0.04 2.03 2.19 2khnA10 MET 83 HG2 0.30 -0.10 -0.07 -0.04 2.63 2.72 2khnA10 MET 83 HG3 0.58 -0.06 -0.39 -0.04 2.56 2.66 2khnA10 MET 83 HE3 0.10 0.02 -0.13 -0.04 2.10 2.06 2khnA10 ASP 84 H 0.10 -0.01 0.14 -0.55 8.40 8.08 2khnA10 ASP 84 HA 0.09 0.34 0.85 -0.75 4.63 5.16 2khnA10 ASP 84 HB2 0.04 0.08 0.08 -0.04 2.71 2.88 2khnA10 ASP 84 HB3 0.05 -0.12 0.14 -0.04 2.70 2.73 2khnA10 GLN 85 H -0.00 0.25 0.16 -0.55 8.47 8.33 2khnA10 GLN 85 HA -0.15 0.14 0.35 -0.75 4.36 3.94 2khnA10 GLN 85 HB2 -0.12 -0.01 0.09 -0.04 2.15 2.07 2khnA10 GLN 85 HB3 -0.27 0.09 0.05 -0.04 2.02 1.85 2khnA10 GLN 85 HG2 -0.65 0.11 0.05 -0.04 2.40 1.87 2khnA10 GLN 85 HG3 -1.39 0.03 0.03 -0.04 2.39 1.03 2khnA10 GLN 85 HE21 0.37 -0.01 0.08 -0.04 6.97 7.37 2khnA10 GLN 85 HE22 -0.01 0.05 0.07 -0.04 7.69 7.76 2khnA10 VAL 86 H 0.01 0.00 -0.28 -0.55 8.24 7.43 2khnA10 VAL 86 HA -0.02 0.20 0.50 -0.75 4.13 4.05 2khnA10 VAL 86 HB 0.02 -0.15 0.10 -0.04 2.12 2.06 2khnA10 VAL 86 HG13 -0.00 0.05 -0.06 -0.04 0.97 0.91 2khnA10 VAL 86 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 2khnA10 GLU 87 H 0.07 -0.04 -0.09 -0.55 8.60 8.00 2khnA10 GLU 87 HA 0.07 0.23 0.46 -0.75 4.29 4.30 2khnA10 GLU 87 HB2 0.14 -0.10 0.13 -0.04 2.09 2.22 2khnA10 GLU 87 HB3 0.15 0.10 -0.23 -0.04 1.99 1.97 2khnA10 GLU 87 HG2 0.08 -0.17 0.18 -0.04 2.34 2.40 2khnA10 GLU 87 HG3 0.06 0.09 0.26 -0.04 2.34 2.71 2khnA10 PHE 88 H 0.21 0.49 -0.30 -0.55 8.34 8.19 2khnA10 PHE 88 HA 0.16 0.04 0.46 -0.75 4.62 4.53 2khnA10 PHE 88 HB2 0.08 0.02 -0.08 -0.04 3.15 3.13 2khnA10 PHE 88 HB3 -0.03 0.05 0.02 -0.04 3.06 3.06 2khnA10 PHE 88 HD2 0.15 0.02 -0.12 -0.04 7.28 7.29 2khnA10 PHE 88 HE2 0.08 0.04 -0.14 -0.04 7.38 7.32 2khnA10 PHE 88 HZ -0.33 0.09 -0.29 -0.04 7.32 6.74 2khnA10 SER 89 H 0.07 0.32 -0.44 -0.55 8.46 7.86 2khnA10 SER 89 HA -0.03 0.00 0.35 -0.75 4.49 4.06 2khnA10 SER 89 HB2 -0.16 0.14 0.21 -0.04 3.95 4.09 2khnA10 SER 89 HB3 -0.12 0.14 0.15 -0.04 3.93 4.06 2khnA10 ILE 90 H -0.02 0.23 -0.45 -0.55 8.25 7.46 2khnA10 ILE 90 HA -0.02 0.16 0.78 -0.75 4.18 4.35 2khnA10 ILE 90 HB 0.00 0.02 -0.00 -0.04 1.89 1.87 2khnA10 ILE 90 HG12 0.05 -0.01 -0.09 -0.04 1.49 1.40 2khnA10 ILE 90 HG13 0.04 -0.04 0.02 -0.04 1.21 1.19 2khnA10 ILE 90 HG23 0.04 0.00 0.07 -0.04 0.93 1.01 2khnA10 ILE 90 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 2khnA10 ALA 91 H -0.03 0.22 -0.21 -0.55 8.40 7.84 2khnA10 ALA 91 HA 0.09 0.09 0.39 -0.75 4.34 4.16 2khnA10 ALA 91 HB3 0.18 0.02 0.07 -0.04 1.41 1.64 2khnA10 MET 92 H -0.36 0.57 -0.17 -0.55 8.47 7.96 2khnA10 MET 92 HA -0.25 0.04 0.27 -0.75 4.52 3.83 2khnA10 MET 92 HB2 -0.13 -0.02 -0.03 -0.04 2.15 1.92 2khnA10 MET 92 HB3 -0.70 0.06 0.04 -0.04 2.03 1.38 2khnA10 MET 92 HG2 -0.06 -0.08 -0.00 -0.04 2.63 2.44 2khnA10 MET 92 HG3 -0.16 0.07 -0.10 -0.04 2.56 2.32 2khnA10 MET 92 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2khnA10 LYS 93 H -0.07 0.22 -0.66 -0.55 8.42 7.36 2khnA10 LYS 93 HA -0.04 0.04 0.35 -0.75 4.32 3.91 2khnA10 LYS 93 HB2 -0.00 0.06 0.05 -0.04 1.87 1.94 2khnA10 LYS 93 HB3 0.07 0.09 0.00 -0.04 1.79 1.91 2khnA10 LYS 93 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.33 2khnA10 LYS 93 HG3 0.03 0.02 -0.09 -0.04 1.46 1.37 2khnA10 LYS 93 HD2 0.01 -0.00 -0.15 -0.04 1.69 1.51 2khnA10 LYS 93 HD3 -0.15 -0.08 0.06 -0.04 1.68 1.47 2khnA10 LYS 93 HE2 -0.03 -0.09 -0.08 -0.04 2.99 2.75 2khnA10 LYS 93 HE3 -0.53 0.06 0.11 -0.04 2.99 2.60 2khnA10 LEU 94 H 0.04 0.32 -0.21 -0.55 8.37 7.97 2khnA10 LEU 94 HA 0.18 0.04 0.39 -0.75 4.35 4.21 2khnA10 LEU 94 HB2 0.12 0.08 0.15 -0.04 1.64 1.95 2khnA10 LEU 94 HB3 0.12 0.02 -0.01 -0.04 1.64 1.73 2khnA10 LEU 94 HG 0.19 -0.04 0.00 -0.04 1.64 1.75 2khnA10 LEU 94 HD13 0.27 0.00 -0.04 -0.04 0.93 1.13 2khnA10 LEU 94 HD23 0.13 -0.00 -0.03 -0.04 0.89 0.95 2khnA10 ILE 95 H -0.04 0.44 -0.21 -0.55 8.25 7.89 2khnA10 ILE 95 HA -0.05 0.04 0.36 -0.75 4.18 3.78 2khnA10 ILE 95 HB -0.10 0.10 0.07 -0.04 1.89 1.92 2khnA10 ILE 95 HG12 -0.50 -0.04 -0.03 -0.04 1.49 0.88 2khnA10 ILE 95 HG13 -0.23 0.33 -0.00 -0.04 1.21 1.27 2khnA10 ILE 95 HG23 -0.14 0.01 -0.10 -0.04 0.93 0.65 2khnA10 ILE 95 HD13 -0.54 -0.02 -0.13 -0.04 0.88 0.15 2khnA10 LYS 96 H -0.04 0.46 -0.24 -0.55 8.42 8.05 2khnA10 LYS 96 HA -0.03 0.05 0.35 -0.75 4.32 3.94 2khnA10 LYS 96 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 2khnA10 LYS 96 HB3 -0.06 0.15 0.18 -0.04 1.79 2.01 2khnA10 LYS 96 HG2 -0.07 0.02 -0.25 -0.04 1.46 1.12 2khnA10 LYS 96 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.36 2khnA10 LYS 96 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 2khnA10 LYS 96 HD3 -0.08 0.01 0.00 -0.04 1.68 1.57 2khnA10 LYS 96 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.85 2khnA10 LYS 96 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.87 2khnA10 LEU 97 H -0.02 0.46 -0.17 -0.55 8.37 8.09 2khnA10 LEU 97 HA 0.05 0.03 0.38 -0.75 4.35 4.06 2khnA10 LEU 97 HB2 0.04 0.10 0.17 -0.04 1.64 1.90 2khnA10 LEU 97 HB3 0.17 -0.05 -0.06 -0.04 1.64 1.66 2khnA10 LEU 97 HG -1.33 -0.03 -0.02 -0.04 1.64 0.22 2khnA10 LEU 97 HD13 -0.53 -0.01 -0.01 -0.04 0.93 0.34 2khnA10 LEU 97 HD23 -0.35 0.07 0.01 -0.04 0.89 0.59 2khnA10 LYS 98 H 0.09 0.69 -0.11 -0.55 8.42 8.54 2khnA10 LYS 98 HA 0.14 -0.10 0.58 -0.75 4.32 4.20 2khnA10 LYS 98 HB2 0.07 0.06 0.09 -0.04 1.87 2.05 2khnA10 LYS 98 HB3 0.08 -0.04 0.11 -0.04 1.79 1.90 2khnA10 LYS 98 HG2 0.19 0.06 -0.01 -0.04 1.46 1.66 2khnA10 LYS 98 HG3 0.16 0.19 0.07 -0.04 1.46 1.84 2khnA10 LYS 98 HD2 0.14 -0.07 -0.03 -0.04 1.69 1.69 2khnA10 LYS 98 HD3 0.13 -0.00 -0.03 -0.04 1.68 1.73 2khnA10 LYS 98 HE2 0.10 -0.02 0.09 -0.04 2.99 3.11 2khnA10 LYS 98 HE3 0.12 0.05 0.21 -0.04 2.99 3.32 2khnA10 LEU 99 H 0.01 0.53 -0.25 -0.55 8.37 8.11 2khnA10 LEU 99 HA -0.03 0.05 0.52 -0.75 4.35 4.13 2khnA10 LEU 99 HB2 -0.02 0.15 0.16 -0.04 1.64 1.89 2khnA10 LEU 99 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 2khnA10 LEU 99 HG -0.05 0.06 -0.01 -0.04 1.64 1.60 2khnA10 LEU 99 HD13 -0.06 -0.05 -0.08 -0.04 0.93 0.70 2khnA10 LEU 99 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.65 2khnA10 GLN 100 H 0.01 0.27 -0.45 -0.55 8.47 7.75 2khnA10 GLN 100 HA -0.07 0.04 0.51 -0.75 4.36 4.08 2khnA10 GLN 100 HB2 0.07 0.18 0.10 -0.04 2.15 2.47 2khnA10 GLN 100 HB3 -0.06 -0.09 0.05 -0.04 2.02 1.88 2khnA10 GLN 100 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.30 2khnA10 GLN 100 HG3 0.01 0.34 0.10 -0.04 2.39 2.81 2khnA10 GLN 100 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 2khnA10 GLN 100 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 2khnA10 GLY 101 H -0.09 0.12 -0.29 -0.55 8.43 7.62 2khnA10 GLY 101 HA2 -0.10 0.08 0.26 -0.51 4.01 3.73 2khnA10 GLY 101 HA3 -0.23 0.14 0.89 -0.51 4.01 4.30 2khnA10 TYR 102 H 0.05 0.18 0.25 -0.55 8.29 8.21 2khnA10 TYR 102 HA 0.07 0.17 0.86 -0.75 4.56 4.92 2khnA10 TYR 102 HB2 0.16 -0.02 -0.18 -0.04 3.06 2.99 2khnA10 TYR 102 HB3 0.19 -0.03 -0.01 -0.04 2.98 3.09 2khnA10 TYR 102 HD2 0.06 0.09 -0.00 -0.04 7.15 7.26 2khnA10 TYR 102 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 2khnA10 GLN 103 H 0.22 0.21 0.13 -0.55 8.47 8.48 2khnA10 GLN 103 HA 0.12 0.18 0.94 -0.75 4.36 4.85 2khnA10 GLN 103 HB2 0.08 0.04 -0.14 -0.04 2.15 2.09 2khnA10 GLN 103 HB3 0.08 -0.03 0.05 -0.04 2.02 2.08 2khnA10 GLN 103 HG2 0.05 -0.04 -0.09 -0.04 2.40 2.29 2khnA10 GLN 103 HG3 0.05 -0.00 -0.32 -0.04 2.39 2.08 2khnA10 GLN 103 HE21 0.05 -0.05 -0.06 -0.04 6.97 6.86 2khnA10 GLN 103 HE22 0.06 0.02 -0.02 -0.04 7.69 7.71 2khnA10 LEU 104 H 0.08 0.24 0.14 -0.55 8.37 8.29 2khnA10 LEU 104 HA -0.01 0.18 0.89 -0.75 4.35 4.66 2khnA10 LEU 104 HB2 0.04 -0.03 -0.00 -0.04 1.64 1.61 2khnA10 LEU 104 HB3 -0.07 0.15 -0.00 -0.04 1.64 1.67 2khnA10 LEU 104 HG -0.11 0.08 -0.11 -0.04 1.64 1.46 2khnA10 LEU 104 HD13 0.27 -0.07 -0.38 -0.04 0.93 0.71 2khnA10 LEU 104 HD23 -0.52 0.00 -0.03 -0.04 0.89 0.30 2khnA10 PRO 105 HA 0.00 0.17 0.64 -0.51 4.44 4.74 2khnA10 PRO 105 HB2 -0.02 -0.13 0.17 -0.04 2.28 2.26 2khnA10 PRO 105 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2khnA10 PRO 105 HG2 -0.05 -0.03 0.01 -0.04 2.03 1.92 2khnA10 PRO 105 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 2khnA10 PRO 105 HD2 -0.08 0.19 0.17 -0.04 3.68 3.92 2khnA10 PRO 105 HD3 -0.03 0.18 0.14 -0.04 3.65 3.90 2khnA10 SER 106 H -0.02 0.13 0.10 -0.55 8.46 8.13 2khnA10 SER 106 HA -0.02 0.17 0.30 -0.75 4.49 4.19 2khnA10 SER 106 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.90 2khnA10 SER 106 HB3 -0.03 0.06 0.13 -0.04 3.93 4.05 2khnA10 ALA 107 H -0.04 -0.04 -0.81 -0.55 8.40 6.96 2khnA10 ALA 107 HA -0.05 0.15 0.67 -0.75 4.34 4.35 2khnA10 ALA 107 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.34 2khnA10 LEU 108 H -0.05 0.34 0.01 -0.55 8.37 8.12 2khnA10 LEU 108 HA -0.11 0.11 0.56 -0.75 4.35 4.16 2khnA10 LEU 108 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 2khnA10 LEU 108 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 2khnA10 LEU 108 HG 0.01 0.05 -0.03 -0.04 1.64 1.63 2khnA10 LEU 108 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2khnA10 LEU 108 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 2khnA10 PRO 109 HA -0.11 0.13 0.39 -0.51 4.44 4.33 2khnA10 PRO 109 HB2 -0.04 -0.16 0.05 -0.04 2.28 2.08 2khnA10 PRO 109 HB3 -0.15 0.02 0.13 -0.04 2.02 1.99 2khnA10 PRO 109 HG2 -0.39 0.04 0.11 -0.04 2.03 1.75 2khnA10 PRO 109 HG3 -0.50 0.09 0.10 -0.04 2.03 1.68 2khnA10 PRO 109 HD2 -0.11 0.07 0.20 -0.04 3.68 3.80 2khnA10 PRO 109 HD3 -0.28 0.26 0.27 -0.04 3.65 3.85 2khnA10 PRO 110 HA -0.02 0.14 0.32 -0.51 4.44 4.37 2khnA10 PRO 110 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 2khnA10 PRO 110 HB3 -0.02 0.07 0.06 -0.04 2.02 2.08 2khnA10 PRO 110 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 2khnA10 PRO 110 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 2khnA10 PRO 110 HD2 -0.05 0.05 0.21 -0.04 3.68 3.84 2khnA10 PRO 110 HD3 -0.06 0.22 0.19 -0.04 3.65 3.96 2khnA10 VAL 111 H -0.00 0.11 -0.30 -0.55 8.24 7.50 2khnA10 VAL 111 HA 0.01 0.14 0.32 -0.75 4.13 3.85 2khnA10 VAL 111 HB 0.07 0.13 -0.03 -0.04 2.12 2.25 2khnA10 VAL 111 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 2khnA10 VAL 111 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.92 2khnA10 MET 112 H 0.04 0.13 -0.19 -0.55 8.47 7.91 2khnA10 MET 112 HA 0.05 -0.01 0.37 -0.75 4.52 4.18 2khnA10 MET 112 HB2 0.05 0.07 0.06 -0.04 2.15 2.30 2khnA10 MET 112 HB3 0.05 0.01 -0.05 -0.04 2.03 2.00 2khnA10 MET 112 HG2 0.19 0.21 0.10 -0.04 2.63 3.09 2khnA10 MET 112 HG3 0.19 -0.00 0.00 -0.04 2.56 2.71 2khnA10 MET 112 HE3 0.04 0.02 -0.01 -0.04 2.10 2.10 2khnA10 LYS 113 H 0.01 0.14 -0.38 -0.55 8.42 7.64 2khnA10 LYS 113 HA 0.00 0.14 0.54 -0.75 4.32 4.24 2khnA10 LYS 113 HB2 -0.00 0.03 0.05 -0.04 1.87 1.92 2khnA10 LYS 113 HB3 0.00 0.01 0.00 -0.04 1.79 1.77 2khnA10 LYS 113 HG2 -0.00 -0.06 -0.07 -0.04 1.46 1.28 2khnA10 LYS 113 HG3 -0.01 -0.02 -0.37 -0.04 1.46 1.03 2khnA10 LYS 113 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 2khnA10 LYS 113 HD3 -0.02 0.01 -0.16 -0.04 1.68 1.47 2khnA10 LYS 113 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.93 2khnA10 LYS 113 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2khnA10 GLN 114 H 0.01 0.11 -0.53 -0.55 8.47 7.50 2khnA10 GLN 114 HA 0.00 0.00 0.36 -0.75 4.36 3.97 2khnA10 GLN 114 HB2 -0.00 0.21 -0.14 -0.04 2.15 2.17 2khnA10 GLN 114 HB3 -0.00 -0.08 0.06 -0.04 2.02 1.95 2khnA10 GLN 114 HG2 0.00 -0.02 0.03 -0.04 2.40 2.37 2khnA10 GLN 114 HG3 0.00 0.11 -0.28 -0.04 2.39 2.18 2khnA10 GLN 114 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2khnA10 GLN 114 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.60 2khnA10 GLN 115 H -0.00 0.26 -1.31 -0.55 8.47 6.87 2khnA10 GLN 115 HA -0.01 0.17 0.72 -0.75 4.36 4.49 2khnA10 GLN 115 HB2 -0.00 0.03 -0.12 -0.04 2.15 2.01 2khnA10 GLN 115 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2khnA10 GLN 115 HG2 -0.01 -0.04 -0.37 -0.04 2.40 1.94 2khnA10 GLN 115 HG3 -0.01 0.03 -0.03 -0.04 2.39 2.34 2khnA10 GLN 115 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 2khnA10 GLN 115 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 2khnA10 PRO 116 HA -0.01 0.09 0.66 -0.51 4.44 4.67 2khnA10 PRO 116 HB2 -0.02 0.05 -0.09 -0.04 2.28 2.18 2khnA10 PRO 116 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 2khnA10 PRO 116 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2khnA10 PRO 116 HG3 -0.01 0.00 0.03 -0.04 2.03 2.00 2khnA10 PRO 116 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 2khnA10 PRO 116 HD3 -0.01 0.17 -0.09 -0.04 3.65 3.69 2khnA10 VAL 117 H -0.01 0.17 0.11 -0.55 8.24 7.97 2khnA10 VAL 117 HA -0.01 0.06 0.42 -0.75 4.13 3.85 2khnA10 VAL 117 HB -0.01 0.01 -0.04 -0.04 2.12 2.04 2khnA10 VAL 117 HG13 -0.01 0.03 -0.00 -0.04 0.97 0.94 2khnA10 VAL 117 HG23 -0.01 -0.00 0.14 -0.04 0.95 1.03 2khnA10 ALA 118 H -0.01 0.21 0.14 -0.55 8.40 8.20 2khnA10 ALA 118 HA -0.01 0.07 0.39 -0.75 4.34 4.04 2khnA10 ALA 118 HB3 -0.01 0.02 0.07 -0.04 1.41 1.44 2khnA10 ILE 119 H -0.01 0.40 0.16 -0.55 8.25 8.25 2khnA10 ILE 119 HA -0.01 0.15 0.72 -0.75 4.18 4.28 2khnA10 ILE 119 HB -0.01 -0.01 0.10 -0.04 1.89 1.92 2khnA10 ILE 119 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 2khnA10 ILE 119 HG13 -0.01 0.10 -0.16 -0.04 1.21 1.10 2khnA10 ILE 119 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.82 2khnA10 ILE 119 HD13 -0.01 0.00 0.00 -0.04 0.88 0.83 2khnA10 SER 120 H -0.01 0.13 0.02 -0.55 8.46 8.05 2khnA10 SER 120 HA -0.01 0.19 0.85 -0.75 4.49 4.76 2khnA10 SER 120 HB2 -0.01 0.03 -0.04 -0.04 3.95 3.89 2khnA10 SER 120 HB3 -0.01 -0.00 0.16 -0.04 3.93 4.04 2khnA10 SER 121 H -0.01 0.29 -0.14 -0.55 8.46 8.05 2khnA10 SER 121 HA -0.01 0.22 0.51 -0.75 4.49 4.45 2khnA10 SER 121 HB2 -0.01 0.04 -0.08 -0.04 3.95 3.86 2khnA10 SER 121 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92