============================================================================= 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 27.145 -35.082 -22.364 -99.200 -91.000 HIS 4 0.900 26.918 -26.978 -18.622 -99.200 -91.000 HIS 5 0.900 32.656 -32.624 -25.167 -99.200 -91.000 HIS 6 0.900 32.418 -29.772 -30.471 -99.200 -91.000 HIS 7 0.900 28.595 -25.410 -25.402 -99.200 -91.000 HIS 8 0.900 29.020 -23.434 -33.135 -99.200 -91.000 HIS 10 0.900 33.704 -14.603 -31.940 -99.200 -91.000 PHE 14 1.000 36.822 -7.114 -27.277 -99.200 -91.000 PHE 18 1.000 24.835 1.004 -19.120 -99.200 -91.000 TRP 25 1.040 10.979 6.333 -4.689 -99.200 -91.000 TRP6 25 1.020 9.920 5.824 -2.644 -99.200 -91.000 HIS 35 0.900 -0.361 -2.972 -7.475 -99.200 -91.000 PHE 39 1.000 -8.032 -6.808 -4.610 -99.200 -91.000 HIS 40 0.900 -6.582 -15.215 -6.998 -99.200 -91.000 PHE 48 1.000 -16.900 -4.616 -2.594 -99.200 -91.000 PHE 57 1.000 -0.803 -5.993 0.478 -99.200 -91.000 PHE 58 1.000 -1.795 -1.308 6.448 -99.200 -91.000 PHE 59 1.000 -0.567 -7.491 11.967 -99.200 -91.000 TRP 72 1.040 -5.734 3.385 5.287 -99.200 -91.000 TRP6 72 1.020 -7.028 3.579 7.248 -99.200 -91.000 PHE 88 1.000 -3.661 -4.005 -2.703 -99.200 -91.000 TYR 102 0.840 9.889 5.485 2.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khnA19 MET 1 HA -0.04 -0.07 0.20 -0.75 4.52 3.85 2khnA19 MET 1 HB2 -0.04 0.00 0.03 -0.04 2.15 2.11 2khnA19 MET 1 HB3 -0.02 -0.01 0.03 -0.04 2.03 1.98 2khnA19 MET 1 HG2 -0.20 -0.05 -0.31 -0.04 2.63 2.03 2khnA19 MET 1 HG3 -0.17 0.00 -0.05 -0.04 2.56 2.30 2khnA19 MET 1 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.02 2khnA19 GLY 2 H -0.05 0.19 0.01 -0.55 8.43 8.04 2khnA19 GLY 2 HA2 0.04 0.06 0.65 -0.51 4.01 4.24 2khnA19 GLY 2 HA3 0.12 0.06 0.28 -0.51 4.01 3.96 2khnA19 HIS 3 H 0.18 0.15 0.11 -0.55 8.41 8.30 2khnA19 HIS 3 HA 0.08 0.14 0.40 -0.75 4.63 4.50 2khnA19 HIS 3 HB2 0.06 -0.04 0.18 -0.04 3.26 3.42 2khnA19 HIS 3 HB3 0.10 0.02 0.03 -0.04 3.20 3.32 2khnA19 HIS 3 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 2khnA19 HIS 3 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 2khnA19 HIS 4 H 0.13 0.04 0.00 -0.55 8.41 8.04 2khnA19 HIS 4 HA 0.26 0.01 0.22 -0.75 4.63 4.37 2khnA19 HIS 4 HB2 0.10 0.28 0.06 -0.04 3.26 3.66 2khnA19 HIS 4 HB3 0.15 -0.04 0.19 -0.04 3.20 3.45 2khnA19 HIS 4 HD2 0.05 0.10 -0.55 -0.04 6.97 6.53 2khnA19 HIS 4 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 2khnA19 HIS 5 H 0.12 0.03 -0.21 -0.55 8.41 7.81 2khnA19 HIS 5 HA -0.02 0.14 0.71 -0.75 4.63 4.71 2khnA19 HIS 5 HB2 0.08 0.12 -0.15 -0.04 3.26 3.28 2khnA19 HIS 5 HB3 -0.00 -0.06 0.03 -0.04 3.20 3.13 2khnA19 HIS 5 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 2khnA19 HIS 5 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 2khnA19 HIS 6 H -0.29 0.14 0.09 -0.55 8.41 7.80 2khnA19 HIS 6 HA -0.34 -0.01 0.41 -0.75 4.63 3.94 2khnA19 HIS 6 HB2 -0.85 -0.05 -0.18 -0.04 3.26 2.14 2khnA19 HIS 6 HB3 -0.42 0.18 0.13 -0.04 3.20 3.06 2khnA19 HIS 6 HD2 -0.21 -0.02 -0.35 -0.04 6.97 6.34 2khnA19 HIS 6 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.63 2khnA19 HIS 7 H -0.19 0.09 0.11 -0.55 8.41 7.88 2khnA19 HIS 7 HA -0.15 0.25 0.68 -0.75 4.63 4.65 2khnA19 HIS 7 HB2 -0.04 -0.02 -0.12 -0.04 3.26 3.04 2khnA19 HIS 7 HB3 -0.07 -0.06 0.08 -0.04 3.20 3.11 2khnA19 HIS 7 HD2 0.01 0.01 -0.21 -0.04 6.97 6.74 2khnA19 HIS 7 HE1 -0.06 -0.03 -0.12 -0.04 7.75 7.49 2khnA19 HIS 8 H -0.03 0.17 0.05 -0.55 8.41 8.06 2khnA19 HIS 8 HA 0.01 0.17 0.82 -0.75 4.63 4.88 2khnA19 HIS 8 HB2 0.02 -0.02 0.19 -0.04 3.26 3.41 2khnA19 HIS 8 HB3 0.00 0.06 0.03 -0.04 3.20 3.25 2khnA19 HIS 8 HD2 0.04 0.05 -0.08 -0.04 6.97 6.93 2khnA19 HIS 8 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2khnA19 SER 9 H 0.05 0.31 0.05 -0.55 8.46 8.32 2khnA19 SER 9 HA 0.07 -0.03 0.43 -0.75 4.49 4.21 2khnA19 SER 9 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 2khnA19 SER 9 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 2khnA19 HIS 10 H 0.12 0.03 0.25 -0.55 8.41 8.27 2khnA19 HIS 10 HA 0.00 0.27 0.94 -0.75 4.63 5.09 2khnA19 HIS 10 HB2 0.02 0.09 -0.04 -0.04 3.26 3.28 2khnA19 HIS 10 HB3 0.00 -0.08 0.13 -0.04 3.20 3.21 2khnA19 HIS 10 HD2 0.01 0.03 0.09 -0.04 6.97 7.06 2khnA19 HIS 10 HE1 0.03 0.04 0.05 -0.04 7.75 7.83 2khnA19 MET 11 H 0.02 0.05 0.16 -0.55 8.47 8.16 2khnA19 MET 11 HA -0.09 0.01 0.30 -0.75 4.52 3.99 2khnA19 MET 11 HB2 -0.09 0.25 -0.17 -0.04 2.15 2.09 2khnA19 MET 11 HB3 -0.10 0.00 0.17 -0.04 2.03 2.06 2khnA19 MET 11 HG2 -0.01 -0.11 -0.27 -0.04 2.63 2.20 2khnA19 MET 11 HG3 -0.03 0.05 -0.08 -0.04 2.56 2.46 2khnA19 MET 11 HE3 -0.05 0.01 0.04 -0.04 2.10 2.06 2khnA19 ALA 12 H -0.43 0.03 -0.67 -0.55 8.40 6.79 2khnA19 ALA 12 HA -0.43 0.14 0.96 -0.75 4.34 4.25 2khnA19 ALA 12 HB3 -0.53 0.03 0.00 -0.04 1.41 0.87 2khnA19 GLN 13 H -0.37 0.03 0.04 -0.55 8.47 7.63 2khnA19 GLN 13 HA 0.09 0.21 0.71 -0.75 4.36 4.61 2khnA19 GLN 13 HB2 0.01 -0.00 -0.19 -0.04 2.15 1.92 2khnA19 GLN 13 HB3 -0.04 -0.05 -0.05 -0.04 2.02 1.83 2khnA19 GLN 13 HG2 0.05 0.04 -0.34 -0.04 2.40 2.12 2khnA19 GLN 13 HG3 0.06 0.03 0.02 -0.04 2.39 2.46 2khnA19 GLN 13 HE21 0.02 -0.01 -0.15 -0.04 6.97 6.79 2khnA19 GLN 13 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 2khnA19 PHE 14 H -0.30 -0.06 0.10 -0.55 8.34 7.53 2khnA19 PHE 14 HA -0.00 0.05 0.37 -0.75 4.62 4.29 2khnA19 PHE 14 HB2 0.00 0.23 0.18 -0.04 3.15 3.51 2khnA19 PHE 14 HB3 0.00 0.03 0.05 -0.04 3.06 3.11 2khnA19 PHE 14 HD2 -0.01 0.06 -0.21 -0.04 7.28 7.07 2khnA19 PHE 14 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 2khnA19 PHE 14 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2khnA19 PRO 15 HA 0.06 -0.01 0.34 -0.51 4.44 4.33 2khnA19 PRO 15 HB2 0.04 0.04 0.14 -0.04 2.28 2.46 2khnA19 PRO 15 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 2khnA19 PRO 15 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2khnA19 PRO 15 HG3 0.00 0.02 0.05 -0.04 2.03 2.05 2khnA19 PRO 15 HD2 0.02 0.13 0.17 -0.04 3.68 3.96 2khnA19 PRO 15 HD3 -0.05 -0.06 0.17 -0.04 3.65 3.66 2khnA19 THR 16 H 0.08 0.11 0.28 -0.55 8.28 8.20 2khnA19 THR 16 HA 0.08 0.16 0.89 -0.75 4.39 4.77 2khnA19 THR 16 HB 0.08 0.00 0.15 -0.04 4.32 4.52 2khnA19 THR 16 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.16 2khnA19 PRO 17 HA 0.14 -0.01 0.50 -0.51 4.44 4.55 2khnA19 PRO 17 HB2 0.03 0.00 0.10 -0.04 2.28 2.38 2khnA19 PRO 17 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2khnA19 PRO 17 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 2khnA19 PRO 17 HG3 0.05 0.05 0.11 -0.04 2.03 2.20 2khnA19 PRO 17 HD2 0.07 -0.10 0.27 -0.04 3.68 3.89 2khnA19 PRO 17 HD3 0.08 0.19 0.23 -0.04 3.65 4.10 2khnA19 PHE 18 H 0.13 0.06 0.23 -0.55 8.34 8.21 2khnA19 PHE 18 HA 0.01 0.19 0.78 -0.75 4.62 4.84 2khnA19 PHE 18 HB2 0.01 -0.06 0.18 -0.04 3.15 3.24 2khnA19 PHE 18 HB3 0.01 0.13 0.02 -0.04 3.06 3.18 2khnA19 PHE 18 HD2 0.01 0.14 0.09 -0.04 7.28 7.48 2khnA19 PHE 18 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.28 2khnA19 PHE 18 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.21 2khnA19 GLY 19 H 0.19 0.16 0.16 -0.55 8.43 8.40 2khnA19 GLY 19 HA2 -0.20 0.20 0.78 -0.51 4.01 4.28 2khnA19 GLY 19 HA3 -0.03 0.01 0.35 -0.51 4.01 3.83 2khnA19 GLY 20 H -0.03 0.22 0.20 -0.55 8.43 8.27 2khnA19 GLY 20 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 2khnA19 GLY 20 HA3 0.08 0.19 0.68 -0.51 4.01 4.45 2khnA19 SER 21 H 0.03 0.24 0.13 -0.55 8.46 8.31 2khnA19 SER 21 HA -0.01 0.14 1.02 -0.75 4.49 4.90 2khnA19 SER 21 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2khnA19 SER 21 HB3 -0.02 0.06 -0.00 -0.04 3.93 3.93 2khnA19 LEU 22 H 0.00 0.10 0.17 -0.55 8.37 8.10 2khnA19 LEU 22 HA 0.03 0.25 0.89 -0.75 4.35 4.76 2khnA19 LEU 22 HB2 0.03 0.03 -0.13 -0.04 1.64 1.53 2khnA19 LEU 22 HB3 0.02 -0.00 -0.01 -0.04 1.64 1.60 2khnA19 LEU 22 HG 0.03 -0.03 0.06 -0.04 1.64 1.67 2khnA19 LEU 22 HD13 0.04 0.01 0.08 -0.04 0.93 1.02 2khnA19 LEU 22 HD23 0.03 0.00 -0.03 -0.04 0.89 0.86 2khnA19 ASP 23 H 0.00 0.02 0.15 -0.55 8.40 8.03 2khnA19 ASP 23 HA 0.05 0.13 0.88 -0.75 4.63 4.93 2khnA19 ASP 23 HB2 0.03 -0.03 0.02 -0.04 2.71 2.69 2khnA19 ASP 23 HB3 0.02 0.06 -0.05 -0.04 2.70 2.69 2khnA19 THR 24 H 0.05 -0.01 0.12 -0.55 8.28 7.89 2khnA19 THR 24 HA -0.12 0.25 0.87 -0.75 4.39 4.64 2khnA19 THR 24 HB -0.27 -0.04 0.04 -0.04 4.32 4.01 2khnA19 THR 24 HG23 -0.43 0.03 -0.08 -0.04 1.22 0.70 2khnA19 TRP 25 H 0.17 -0.03 0.17 -0.55 7.97 7.72 2khnA19 TRP 25 HA -0.05 0.20 0.41 -0.75 4.62 4.43 2khnA19 TRP 25 HB2 -0.03 -0.07 0.08 -0.04 3.23 3.17 2khnA19 TRP 25 HB3 -0.03 0.03 0.01 -0.04 3.23 3.20 2khnA19 TRP 25 HD1 -0.03 -0.05 0.04 -0.04 7.22 7.14 2khnA19 TRP 25 HE1 -0.06 0.03 -0.02 -0.04 10.20 10.11 2khnA19 TRP 25 HE3 -0.08 0.01 -0.01 -0.04 7.59 7.47 2khnA19 TRP 25 HZ2 -0.27 0.02 -0.04 -0.04 7.44 7.10 2khnA19 TRP 25 HZ3 -0.23 0.02 -0.06 -0.04 7.13 6.82 2khnA19 TRP 25 HH2 -1.48 0.01 -0.08 -0.04 7.19 5.60 2khnA19 ALA 26 H 0.13 -0.17 -0.18 -0.55 8.40 7.64 2khnA19 ALA 26 HA 0.10 0.11 0.22 -0.75 4.34 4.01 2khnA19 ALA 26 HB3 0.05 -0.00 -0.05 -0.04 1.41 1.37 2khnA19 ILE 27 H 0.06 0.22 0.07 -0.55 8.25 8.04 2khnA19 ILE 27 HA 0.02 0.15 0.84 -0.75 4.18 4.44 2khnA19 ILE 27 HB 0.06 -0.00 0.19 -0.04 1.89 2.09 2khnA19 ILE 27 HG12 0.08 0.04 -0.04 -0.04 1.49 1.54 2khnA19 ILE 27 HG13 0.09 -0.02 0.05 -0.04 1.21 1.29 2khnA19 ILE 27 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 2khnA19 ILE 27 HD13 0.10 0.03 -0.02 -0.04 0.88 0.95 2khnA19 THR 28 H -0.01 0.29 0.03 -0.55 8.28 8.04 2khnA19 THR 28 HA -0.00 0.16 0.53 -0.75 4.39 4.32 2khnA19 THR 28 HB -0.03 -0.12 0.07 -0.04 4.32 4.21 2khnA19 THR 28 HG23 -0.01 -0.01 0.10 -0.04 1.22 1.26 2khnA19 VAL 29 H -0.01 0.21 0.16 -0.55 8.24 8.05 2khnA19 VAL 29 HA -0.02 0.13 0.43 -0.75 4.13 3.92 2khnA19 VAL 29 HB -0.01 0.06 0.15 -0.04 2.12 2.29 2khnA19 VAL 29 HG13 -0.01 0.02 0.01 -0.04 0.97 0.94 2khnA19 VAL 29 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 2khnA19 GLU 30 H -0.03 0.07 -0.28 -0.55 8.60 7.81 2khnA19 GLU 30 HA -0.04 0.10 0.42 -0.75 4.29 4.02 2khnA19 GLU 30 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.02 2khnA19 GLU 30 HB3 -0.03 0.09 0.00 -0.04 1.99 2.01 2khnA19 GLU 30 HG2 -0.02 0.06 0.02 -0.04 2.34 2.35 2khnA19 GLU 30 HG3 -0.02 -0.12 0.05 -0.04 2.34 2.21 2khnA19 GLU 31 H -0.07 0.07 -0.25 -0.55 8.60 7.81 2khnA19 GLU 31 HA -0.12 0.08 0.39 -0.75 4.29 3.88 2khnA19 GLU 31 HB2 -0.07 0.10 0.07 -0.04 2.09 2.15 2khnA19 GLU 31 HB3 -0.07 0.09 0.04 -0.04 1.99 2.00 2khnA19 GLU 31 HG2 -0.05 -0.17 0.09 -0.04 2.34 2.17 2khnA19 GLU 31 HG3 -0.03 0.08 0.17 -0.04 2.34 2.53 2khnA19 ARG 32 H -0.15 0.40 -0.31 -0.55 8.46 7.86 2khnA19 ARG 32 HA -0.60 0.09 0.43 -0.75 4.34 3.51 2khnA19 ARG 32 HB2 -0.03 0.06 0.01 -0.04 1.90 1.90 2khnA19 ARG 32 HB3 -0.05 0.04 0.15 -0.04 1.80 1.90 2khnA19 ARG 32 HG2 0.03 -0.01 -0.17 -0.04 1.67 1.48 2khnA19 ARG 32 HG3 0.13 -0.01 0.03 -0.04 1.67 1.78 2khnA19 ARG 32 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 2khnA19 ARG 32 HD3 0.05 0.04 -0.02 -0.04 3.22 3.25 2khnA19 ALA 33 H -0.09 0.75 0.01 -0.55 8.40 8.52 2khnA19 ALA 33 HA 0.01 0.01 0.45 -0.75 4.34 4.06 2khnA19 ALA 33 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2khnA19 LYS 34 H -0.11 0.51 -0.34 -0.55 8.42 7.93 2khnA19 LYS 34 HA 0.03 -0.02 0.34 -0.75 4.32 3.92 2khnA19 LYS 34 HB2 -0.04 0.12 0.12 -0.04 1.87 2.02 2khnA19 LYS 34 HB3 -0.07 0.17 0.06 -0.04 1.79 1.91 2khnA19 LYS 34 HG2 0.06 -0.08 0.09 -0.04 1.46 1.50 2khnA19 LYS 34 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2khnA19 LYS 34 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.64 2khnA19 LYS 34 HD3 0.11 0.02 -0.14 -0.04 1.68 1.62 2khnA19 LYS 34 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.98 2khnA19 LYS 34 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2khnA19 HIS 35 H -0.16 0.37 -0.56 -0.55 8.41 7.52 2khnA19 HIS 35 HA 0.16 0.03 0.39 -0.75 4.63 4.45 2khnA19 HIS 35 HB2 0.10 0.16 0.16 -0.04 3.26 3.65 2khnA19 HIS 35 HB3 0.24 -0.10 -0.01 -0.04 3.20 3.28 2khnA19 HIS 35 HD2 0.03 -0.06 0.10 -0.04 6.97 6.99 2khnA19 HIS 35 HE1 -0.07 0.07 0.06 -0.04 7.75 7.77 2khnA19 ASP 36 H 0.19 0.39 -0.21 -0.55 8.40 8.22 2khnA19 ASP 36 HA 0.31 -0.00 0.23 -0.75 4.63 4.41 2khnA19 ASP 36 HB2 0.14 0.00 0.14 -0.04 2.71 2.95 2khnA19 ASP 36 HB3 0.11 0.13 0.14 -0.04 2.70 3.03 2khnA19 GLN 37 H 0.14 0.31 -0.27 -0.55 8.47 8.10 2khnA19 GLN 37 HA 0.05 0.03 0.33 -0.75 4.36 4.02 2khnA19 GLN 37 HB2 0.10 0.13 0.11 -0.04 2.15 2.45 2khnA19 GLN 37 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 2khnA19 GLN 37 HG2 0.05 0.11 0.07 -0.04 2.40 2.60 2khnA19 GLN 37 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 2khnA19 GLN 37 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 2khnA19 GLN 37 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 2khnA19 GLN 38 H 0.25 0.40 -0.14 -0.55 8.47 8.44 2khnA19 GLN 38 HA 0.24 0.08 0.46 -0.75 4.36 4.39 2khnA19 GLN 38 HB2 0.54 0.06 0.10 -0.04 2.15 2.81 2khnA19 GLN 38 HB3 0.67 -0.01 0.03 -0.04 2.02 2.67 2khnA19 GLN 38 HG2 0.20 -0.04 -0.01 -0.04 2.40 2.51 2khnA19 GLN 38 HG3 0.24 0.20 0.09 -0.04 2.39 2.89 2khnA19 GLN 38 HE21 0.09 -0.01 -0.02 -0.04 6.97 7.00 2khnA19 GLN 38 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 2khnA19 PHE 39 H 0.42 0.70 -0.04 -0.55 8.34 8.86 2khnA19 PHE 39 HA -0.11 0.01 0.35 -0.75 4.62 4.11 2khnA19 PHE 39 HB2 -0.04 0.05 0.01 -0.04 3.15 3.13 2khnA19 PHE 39 HB3 0.03 0.04 0.03 -0.04 3.06 3.13 2khnA19 PHE 39 HD2 -0.32 0.02 -0.08 -0.04 7.28 6.86 2khnA19 PHE 39 HE2 -0.23 -0.01 -0.17 -0.04 7.38 6.93 2khnA19 PHE 39 HZ -0.17 -0.07 -0.43 -0.04 7.32 6.60 2khnA19 HIS 40 H 0.24 0.68 -0.19 -0.55 8.41 8.59 2khnA19 HIS 40 HA -0.19 -0.02 0.40 -0.75 4.63 4.07 2khnA19 HIS 40 HB2 0.02 0.08 0.14 -0.04 3.26 3.46 2khnA19 HIS 40 HB3 0.03 0.19 0.15 -0.04 3.20 3.53 2khnA19 HIS 40 HD2 -0.02 0.03 -0.23 -0.04 6.97 6.70 2khnA19 HIS 40 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 2khnA19 SER 41 H 0.17 0.31 -0.42 -0.55 8.46 7.97 2khnA19 SER 41 HA 0.09 0.02 0.35 -0.75 4.49 4.20 2khnA19 SER 41 HB2 0.14 0.13 0.10 -0.04 3.95 4.28 2khnA19 SER 41 HB3 0.08 -0.07 0.10 -0.04 3.93 4.00 2khnA19 LEU 42 H 0.02 0.31 -0.52 -0.55 8.37 7.64 2khnA19 LEU 42 HA 0.05 0.03 0.33 -0.75 4.35 4.00 2khnA19 LEU 42 HB2 -0.05 0.16 0.02 -0.04 1.64 1.73 2khnA19 LEU 42 HB3 0.02 -0.10 -0.02 -0.04 1.64 1.49 2khnA19 LEU 42 HG 0.29 0.39 -0.03 -0.04 1.64 2.25 2khnA19 LEU 42 HD13 0.14 -0.05 -0.11 -0.04 0.93 0.87 2khnA19 LEU 42 HD23 0.34 -0.01 -0.08 -0.04 0.89 1.10 2khnA19 LYS 43 H -0.15 0.26 -0.56 -0.55 8.42 7.41 2khnA19 LYS 43 HA -0.21 0.05 0.32 -0.75 4.32 3.73 2khnA19 LYS 43 HB2 -0.09 0.21 0.31 -0.04 1.87 2.26 2khnA19 LYS 43 HB3 -0.12 -0.09 0.16 -0.04 1.79 1.70 2khnA19 LYS 43 HG2 -0.07 0.14 -0.22 -0.04 1.46 1.27 2khnA19 LYS 43 HG3 -0.06 -0.07 -0.05 -0.04 1.46 1.25 2khnA19 LYS 43 HD2 -0.06 -0.05 0.00 -0.04 1.69 1.54 2khnA19 LYS 43 HD3 -0.09 -0.06 0.02 -0.04 1.68 1.50 2khnA19 LYS 43 HE2 -0.13 -0.10 0.03 -0.04 2.99 2.75 2khnA19 LYS 43 HE3 -0.19 0.06 0.09 -0.04 2.99 2.91 2khnA19 PRO 44 HA -0.31 0.06 0.43 -0.51 4.44 4.12 2khnA19 PRO 44 HB2 -0.54 -0.08 -0.31 -0.04 2.28 1.31 2khnA19 PRO 44 HB3 -1.18 -0.01 -0.12 -0.04 2.02 0.67 2khnA19 PRO 44 HG2 -0.54 -0.01 -0.10 -0.04 2.03 1.34 2khnA19 PRO 44 HG3 -1.25 0.02 -0.17 -0.04 2.03 0.59 2khnA19 PRO 44 HD2 -0.41 0.11 0.20 -0.04 3.68 3.53 2khnA19 PRO 44 HD3 -0.54 0.45 0.10 -0.04 3.65 3.61 2khnA19 ILE 45 H -0.40 0.49 0.22 -0.55 8.25 8.02 2khnA19 ILE 45 HA -0.31 0.19 0.92 -0.75 4.18 4.22 2khnA19 ILE 45 HB -0.75 -0.02 0.21 -0.04 1.89 1.28 2khnA19 ILE 45 HG12 -0.09 -0.04 0.02 -0.04 1.49 1.33 2khnA19 ILE 45 HG13 -0.17 0.10 -0.07 -0.04 1.21 1.04 2khnA19 ILE 45 HG23 -0.23 -0.01 -0.06 -0.04 0.93 0.58 2khnA19 ILE 45 HD13 -0.13 -0.02 0.04 -0.04 0.88 0.73 2khnA19 SER 46 H -0.27 0.28 0.02 -0.55 8.46 7.94 2khnA19 SER 46 HA -0.14 0.06 0.37 -0.75 4.49 4.02 2khnA19 SER 46 HB2 -0.09 -0.01 -0.08 -0.04 3.95 3.73 2khnA19 SER 46 HB3 -0.24 0.05 0.24 -0.04 3.93 3.94 2khnA19 GLY 47 H -0.36 0.44 0.36 -0.55 8.43 8.32 2khnA19 GLY 47 HA2 0.02 0.12 0.37 -0.51 4.01 4.01 2khnA19 GLY 47 HA3 0.08 0.00 0.33 -0.51 4.01 3.91 2khnA19 PHE 48 H -0.45 0.44 0.17 -0.55 8.34 7.94 2khnA19 PHE 48 HA 0.09 0.10 0.81 -0.75 4.62 4.86 2khnA19 PHE 48 HB2 0.02 0.02 0.16 -0.04 3.15 3.30 2khnA19 PHE 48 HB3 0.03 0.03 -0.08 -0.04 3.06 3.00 2khnA19 PHE 48 HD2 0.01 -0.02 -0.18 -0.04 7.28 7.05 2khnA19 PHE 48 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 2khnA19 PHE 48 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2khnA19 ILE 49 H 0.22 0.19 0.21 -0.55 8.25 8.31 2khnA19 ILE 49 HA 0.08 0.14 0.71 -0.75 4.18 4.36 2khnA19 ILE 49 HB 0.00 -0.11 0.21 -0.04 1.89 1.95 2khnA19 ILE 49 HG12 -0.01 -0.15 -0.07 -0.04 1.49 1.22 2khnA19 ILE 49 HG13 -0.00 0.23 -0.13 -0.04 1.21 1.27 2khnA19 ILE 49 HG23 0.07 0.02 -0.19 -0.04 0.93 0.80 2khnA19 ILE 49 HD13 -0.16 -0.01 -0.10 -0.04 0.88 0.57 2khnA19 THR 50 H 0.01 0.14 0.26 -0.55 8.28 8.14 2khnA19 THR 50 HA 0.03 0.23 0.79 -0.75 4.39 4.68 2khnA19 THR 50 HB 0.06 0.12 -0.07 -0.04 4.32 4.39 2khnA19 THR 50 HG23 -0.00 -0.06 -0.02 -0.04 1.22 1.09 2khnA19 GLY 51 H -0.06 0.29 0.30 -0.55 8.43 8.42 2khnA19 GLY 51 HA2 -0.46 0.05 0.21 -0.51 4.01 3.30 2khnA19 GLY 51 HA3 -0.34 0.18 0.36 -0.51 4.01 3.70 2khnA19 ASP 52 H -0.10 0.07 -0.20 -0.55 8.40 7.63 2khnA19 ASP 52 HA -0.12 0.10 0.38 -0.75 4.63 4.23 2khnA19 ASP 52 HB2 -0.06 0.00 0.09 -0.04 2.71 2.71 2khnA19 ASP 52 HB3 -0.05 -0.03 0.05 -0.04 2.70 2.63 2khnA19 GLN 53 H -0.08 0.06 -0.14 -0.55 8.47 7.76 2khnA19 GLN 53 HA -0.07 0.18 0.67 -0.75 4.36 4.38 2khnA19 GLN 53 HB2 -0.04 -0.16 0.22 -0.04 2.15 2.13 2khnA19 GLN 53 HB3 -0.04 0.10 0.01 -0.04 2.02 2.05 2khnA19 GLN 53 HG2 -0.06 0.15 0.06 -0.04 2.40 2.51 2khnA19 GLN 53 HG3 -0.05 0.09 0.05 -0.04 2.39 2.44 2khnA19 GLN 53 HE21 -0.02 0.05 0.11 -0.04 6.97 7.07 2khnA19 GLN 53 HE22 0.01 -0.02 0.03 -0.04 7.69 7.66 2khnA19 ALA 54 H -0.13 0.61 0.02 -0.55 8.40 8.34 2khnA19 ALA 54 HA -0.03 0.04 0.26 -0.75 4.34 3.85 2khnA19 ALA 54 HB3 -0.17 0.02 -0.05 -0.04 1.41 1.17 2khnA19 ARG 55 H -0.32 0.65 -0.21 -0.55 8.46 8.03 2khnA19 ARG 55 HA -1.41 -0.01 0.29 -0.75 4.34 2.46 2khnA19 ARG 55 HB2 -0.17 -0.05 0.01 -0.04 1.90 1.64 2khnA19 ARG 55 HB3 -0.22 0.00 0.07 -0.04 1.80 1.61 2khnA19 ARG 55 HG2 -0.22 0.19 0.10 -0.04 1.67 1.70 2khnA19 ARG 55 HG3 -0.24 0.01 -0.08 -0.04 1.67 1.32 2khnA19 ARG 55 HD2 -0.14 -0.06 -0.04 -0.04 3.22 2.93 2khnA19 ARG 55 HD3 -0.15 0.01 0.05 -0.04 3.22 3.09 2khnA19 ASN 56 H -0.22 0.32 -0.42 -0.55 8.53 7.66 2khnA19 ASN 56 HA -0.02 0.00 0.29 -0.75 4.76 4.28 2khnA19 ASN 56 HB2 -0.07 -0.00 0.13 -0.04 2.88 2.89 2khnA19 ASN 56 HB3 -0.03 0.22 0.14 -0.04 2.79 3.09 2khnA19 ASN 56 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 2khnA19 ASN 56 HD22 0.08 0.00 -0.00 -0.04 7.74 7.78 2khnA19 PHE 57 H -0.04 0.33 -0.36 -0.55 8.34 7.71 2khnA19 PHE 57 HA 0.04 0.08 0.32 -0.75 4.62 4.31 2khnA19 PHE 57 HB2 0.12 0.03 0.06 -0.04 3.15 3.31 2khnA19 PHE 57 HB3 0.05 0.05 0.13 -0.04 3.06 3.24 2khnA19 PHE 57 HD2 0.21 0.01 -0.15 -0.04 7.28 7.31 2khnA19 PHE 57 HE2 0.10 -0.03 -0.09 -0.04 7.38 7.33 2khnA19 PHE 57 HZ 0.04 0.00 -0.04 -0.04 7.32 7.28 2khnA19 PHE 58 H -0.34 0.31 -0.06 -0.55 8.34 7.70 2khnA19 PHE 58 HA -0.01 0.13 0.50 -0.75 4.62 4.48 2khnA19 PHE 58 HB2 0.13 -0.03 0.06 -0.04 3.15 3.26 2khnA19 PHE 58 HB3 0.21 0.01 0.03 -0.04 3.06 3.27 2khnA19 PHE 58 HD2 0.20 -0.03 -0.15 -0.04 7.28 7.26 2khnA19 PHE 58 HE2 0.06 -0.09 -0.18 -0.04 7.38 7.12 2khnA19 PHE 58 HZ -0.05 -0.07 -0.12 -0.04 7.32 7.03 2khnA19 PHE 59 H -0.11 0.44 -0.30 -0.55 8.34 7.82 2khnA19 PHE 59 HA 0.12 -0.01 0.44 -0.75 4.62 4.42 2khnA19 PHE 59 HB2 -0.06 0.01 0.04 -0.04 3.15 3.10 2khnA19 PHE 59 HB3 -0.10 0.09 0.11 -0.04 3.06 3.12 2khnA19 PHE 59 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 2khnA19 PHE 59 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 2khnA19 PHE 59 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 2khnA19 GLN 60 H -0.02 0.42 -0.46 -0.55 8.47 7.86 2khnA19 GLN 60 HA -0.19 0.00 0.28 -0.75 4.36 3.70 2khnA19 GLN 60 HB2 -0.05 0.09 0.13 -0.04 2.15 2.28 2khnA19 GLN 60 HB3 -0.18 0.18 0.08 -0.04 2.02 2.06 2khnA19 GLN 60 HG2 -0.08 -0.03 0.02 -0.04 2.40 2.27 2khnA19 GLN 60 HG3 -0.11 -0.01 0.03 -0.04 2.39 2.26 2khnA19 GLN 60 HE21 -0.11 0.04 0.13 -0.04 6.97 7.00 2khnA19 GLN 60 HE22 -0.07 -0.05 0.02 -0.04 7.69 7.55 2khnA19 SER 61 H -0.07 0.30 -0.78 -0.55 8.46 7.37 2khnA19 SER 61 HA -0.08 0.06 0.44 -0.75 4.49 4.16 2khnA19 SER 61 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.90 2khnA19 SER 61 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.98 2khnA19 GLY 62 H -0.16 0.31 -0.07 -0.55 8.43 7.96 2khnA19 GLY 62 HA2 -0.18 0.02 0.28 -0.51 4.01 3.62 2khnA19 GLY 62 HA3 -0.09 0.19 0.87 -0.51 4.01 4.47 2khnA19 LEU 63 H -0.02 0.01 0.01 -0.55 8.37 7.82 2khnA19 LEU 63 HA 0.01 0.19 0.66 -0.75 4.35 4.46 2khnA19 LEU 63 HB2 0.07 -0.02 0.01 -0.04 1.64 1.66 2khnA19 LEU 63 HB3 0.05 -0.02 0.01 -0.04 1.64 1.63 2khnA19 LEU 63 HG 0.02 -0.00 -0.17 -0.04 1.64 1.45 2khnA19 LEU 63 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.81 2khnA19 LEU 63 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 2khnA19 PRO 64 HA 0.07 0.13 0.48 -0.51 4.44 4.61 2khnA19 PRO 64 HB2 0.05 -0.15 0.01 -0.04 2.28 2.14 2khnA19 PRO 64 HB3 0.05 0.06 0.13 -0.04 2.02 2.21 2khnA19 PRO 64 HG2 0.02 0.05 0.08 -0.04 2.03 2.15 2khnA19 PRO 64 HG3 0.03 0.12 0.09 -0.04 2.03 2.23 2khnA19 PRO 64 HD2 0.03 0.03 0.19 -0.04 3.68 3.89 2khnA19 PRO 64 HD3 0.02 0.26 0.24 -0.04 3.65 4.13 2khnA19 GLN 65 H 0.11 0.18 0.17 -0.55 8.47 8.39 2khnA19 GLN 65 HA 0.20 0.09 0.30 -0.75 4.36 4.20 2khnA19 GLN 65 HB2 0.10 0.03 0.13 -0.04 2.15 2.37 2khnA19 GLN 65 HB3 0.12 -0.00 0.02 -0.04 2.02 2.11 2khnA19 GLN 65 HG2 0.19 0.04 0.05 -0.04 2.40 2.63 2khnA19 GLN 65 HG3 0.16 0.01 0.12 -0.04 2.39 2.64 2khnA19 GLN 65 HE21 0.08 -0.01 0.05 -0.04 6.97 7.05 2khnA19 GLN 65 HE22 0.06 0.01 0.02 -0.04 7.69 7.73 2khnA19 PRO 66 HA 0.05 0.07 0.43 -0.51 4.44 4.48 2khnA19 PRO 66 HB2 0.03 0.05 -0.03 -0.04 2.28 2.29 2khnA19 PRO 66 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 2khnA19 PRO 66 HG2 0.03 0.08 0.03 -0.04 2.03 2.14 2khnA19 PRO 66 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 2khnA19 PRO 66 HD2 0.06 0.02 -0.09 -0.04 3.68 3.63 2khnA19 PRO 66 HD3 0.07 0.11 0.11 -0.04 3.65 3.90 2khnA19 VAL 67 H 0.05 0.20 -0.38 -0.55 8.24 7.56 2khnA19 VAL 67 HA 0.00 0.08 0.43 -0.75 4.13 3.88 2khnA19 VAL 67 HB 0.04 0.14 0.06 -0.04 2.12 2.32 2khnA19 VAL 67 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 2khnA19 VAL 67 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 2khnA19 LEU 68 H 0.09 0.64 -0.11 -0.55 8.37 8.45 2khnA19 LEU 68 HA -0.02 0.04 0.36 -0.75 4.35 3.97 2khnA19 LEU 68 HB2 0.27 0.07 0.11 -0.04 1.64 2.05 2khnA19 LEU 68 HB3 0.62 -0.04 -0.09 -0.04 1.64 2.09 2khnA19 LEU 68 HG 0.20 0.28 -0.48 -0.04 1.64 1.59 2khnA19 LEU 68 HD13 0.45 0.01 -0.09 -0.04 0.93 1.26 2khnA19 LEU 68 HD23 0.30 -0.05 -0.23 -0.04 0.89 0.87 2khnA19 ALA 69 H 0.10 0.76 -0.12 -0.55 8.40 8.60 2khnA19 ALA 69 HA 0.24 -0.02 0.37 -0.75 4.34 4.19 2khnA19 ALA 69 HB3 0.14 0.03 0.07 -0.04 1.41 1.60 2khnA19 GLN 70 H -0.01 0.32 -0.53 -0.55 8.47 7.70 2khnA19 GLN 70 HA -0.04 0.01 0.50 -0.75 4.36 4.08 2khnA19 GLN 70 HB2 -0.02 0.13 0.23 -0.04 2.15 2.45 2khnA19 GLN 70 HB3 -0.04 -0.00 -0.03 -0.04 2.02 1.92 2khnA19 GLN 70 HG2 -0.02 0.00 0.02 -0.04 2.40 2.36 2khnA19 GLN 70 HG3 -0.03 -0.01 -0.01 -0.04 2.39 2.30 2khnA19 GLN 70 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.81 2khnA19 GLN 70 HE22 -0.05 0.04 -0.03 -0.04 7.69 7.61 2khnA19 ILE 71 H -0.10 0.57 -0.11 -0.55 8.25 8.06 2khnA19 ILE 71 HA 0.00 0.03 0.37 -0.75 4.18 3.83 2khnA19 ILE 71 HB -0.43 0.18 0.19 -0.04 1.89 1.78 2khnA19 ILE 71 HG12 0.06 -0.05 -0.06 -0.04 1.49 1.39 2khnA19 ILE 71 HG13 -0.02 0.18 0.04 -0.04 1.21 1.36 2khnA19 ILE 71 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 2khnA19 ILE 71 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.83 2khnA19 TRP 72 H -0.21 0.49 -0.24 -0.55 7.97 7.47 2khnA19 TRP 72 HA -0.04 -0.02 0.42 -0.75 4.62 4.22 2khnA19 TRP 72 HB2 -0.12 0.01 0.01 -0.04 3.23 3.10 2khnA19 TRP 72 HB3 -0.10 0.17 0.10 -0.04 3.23 3.35 2khnA19 TRP 72 HD1 0.10 -0.05 0.01 -0.04 7.22 7.24 2khnA19 TRP 72 HE1 0.08 -0.31 -0.12 -0.04 10.20 9.80 2khnA19 TRP 72 HE3 0.10 0.06 -0.01 -0.04 7.59 7.70 2khnA19 TRP 72 HZ2 0.06 -0.23 -0.03 -0.04 7.44 7.20 2khnA19 TRP 72 HZ3 0.07 0.02 -0.02 -0.04 7.13 7.16 2khnA19 TRP 72 HH2 0.05 0.04 0.01 -0.04 7.19 7.24 2khnA19 ALA 73 H -0.05 0.50 -0.22 -0.55 8.40 8.09 2khnA19 ALA 73 HA -0.46 -0.05 0.31 -0.75 4.34 3.38 2khnA19 ALA 73 HB3 -0.16 0.02 0.12 -0.04 1.41 1.35 2khnA19 LEU 74 H -0.05 0.69 -0.15 -0.55 8.37 8.31 2khnA19 LEU 74 HA -0.04 0.12 0.58 -0.75 4.35 4.25 2khnA19 LEU 74 HB2 0.02 0.07 0.07 -0.04 1.64 1.75 2khnA19 LEU 74 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 2khnA19 LEU 74 HG -0.03 -0.09 0.09 -0.04 1.64 1.57 2khnA19 LEU 74 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 2khnA19 LEU 74 HD23 0.02 0.01 -0.22 -0.04 0.89 0.66 2khnA19 ALA 75 H 0.03 0.36 -0.26 -0.55 8.40 7.98 2khnA19 ALA 75 HA 0.05 0.06 0.42 -0.75 4.34 4.12 2khnA19 ALA 75 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 2khnA19 ASP 76 H 0.03 0.86 -0.03 -0.55 8.40 8.71 2khnA19 ASP 76 HA 0.10 -0.11 0.64 -0.75 4.63 4.51 2khnA19 ASP 76 HB2 0.24 0.08 0.15 -0.04 2.71 3.13 2khnA19 ASP 76 HB3 -0.26 0.19 0.23 -0.04 2.70 2.82 2khnA19 MET 77 H 0.02 0.49 0.25 -0.55 8.47 8.70 2khnA19 MET 77 HA -0.03 0.23 0.29 -0.75 4.52 4.25 2khnA19 MET 77 HB2 0.01 -0.12 0.12 -0.04 2.15 2.11 2khnA19 MET 77 HB3 -0.01 0.01 0.06 -0.04 2.03 2.05 2khnA19 MET 77 HG2 -0.01 0.11 0.06 -0.04 2.63 2.75 2khnA19 MET 77 HG3 0.01 0.23 0.11 -0.04 2.56 2.87 2khnA19 MET 77 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 2khnA19 ASN 78 H 0.01 -0.06 -0.18 -0.55 8.53 7.76 2khnA19 ASN 78 HA -0.01 0.23 0.55 -0.75 4.76 4.79 2khnA19 ASN 78 HB2 0.02 0.02 0.07 -0.04 2.88 2.94 2khnA19 ASN 78 HB3 0.03 -0.20 0.02 -0.04 2.79 2.60 2khnA19 ASN 78 HD21 0.03 -0.14 -0.01 -0.04 7.03 6.87 2khnA19 ASN 78 HD22 0.01 0.06 -0.00 -0.04 7.74 7.77 2khnA19 ASN 79 H -0.03 0.18 -0.58 -0.55 8.53 7.56 2khnA19 ASN 79 HA -0.11 0.04 0.30 -0.75 4.76 4.23 2khnA19 ASN 79 HB2 -0.08 0.11 -0.17 -0.04 2.88 2.70 2khnA19 ASN 79 HB3 -0.05 0.12 0.23 -0.04 2.79 3.05 2khnA19 ASN 79 HD21 -0.14 -0.04 0.01 -0.04 7.03 6.82 2khnA19 ASN 79 HD22 -0.10 0.05 0.00 -0.04 7.74 7.65 2khnA19 ASP 80 H 0.07 -0.08 -0.06 -0.55 8.40 7.79 2khnA19 ASP 80 HA 0.05 0.30 0.40 -0.75 4.63 4.63 2khnA19 ASP 80 HB2 0.06 0.07 0.03 -0.04 2.71 2.83 2khnA19 ASP 80 HB3 0.13 -0.34 0.13 -0.04 2.70 2.58 2khnA19 GLY 81 H 0.28 -0.02 -0.02 -0.55 8.43 8.12 2khnA19 GLY 81 HA2 0.89 0.07 0.24 -0.51 4.01 4.71 2khnA19 GLY 81 HA3 0.30 0.29 0.60 -0.51 4.01 4.69 2khnA19 ARG 82 H 0.25 -0.15 -0.22 -0.55 8.46 7.78 2khnA19 ARG 82 HA 0.06 -0.01 0.94 -0.75 4.34 4.58 2khnA19 ARG 82 HB2 0.09 -0.08 -0.06 -0.04 1.90 1.80 2khnA19 ARG 82 HB3 0.07 0.24 0.03 -0.04 1.80 2.09 2khnA19 ARG 82 HG2 0.05 -0.06 0.08 -0.04 1.67 1.69 2khnA19 ARG 82 HG3 0.08 0.07 -0.29 -0.04 1.67 1.48 2khnA19 ARG 82 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 2khnA19 ARG 82 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 2khnA19 MET 83 H 0.28 -0.23 0.04 -0.55 8.47 8.01 2khnA19 MET 83 HA 0.24 -0.09 0.37 -0.75 4.52 4.29 2khnA19 MET 83 HB2 0.23 -0.01 -0.14 -0.04 2.15 2.19 2khnA19 MET 83 HB3 0.04 0.24 0.13 -0.04 2.03 2.41 2khnA19 MET 83 HG2 0.16 0.03 -0.25 -0.04 2.63 2.52 2khnA19 MET 83 HG3 0.24 -0.05 -0.25 -0.04 2.56 2.45 2khnA19 MET 83 HE3 0.39 0.01 -0.13 -0.04 2.10 2.33 2khnA19 ASP 84 H 0.10 -0.01 0.12 -0.55 8.40 8.06 2khnA19 ASP 84 HA 0.02 0.26 0.60 -0.75 4.63 4.76 2khnA19 ASP 84 HB2 0.04 0.10 0.13 -0.04 2.71 2.93 2khnA19 ASP 84 HB3 0.04 -0.09 0.16 -0.04 2.70 2.76 2khnA19 GLN 85 H -0.06 0.26 0.18 -0.55 8.47 8.30 2khnA19 GLN 85 HA -0.20 0.12 0.31 -0.75 4.36 3.84 2khnA19 GLN 85 HB2 -0.07 0.01 0.04 -0.04 2.15 2.09 2khnA19 GLN 85 HB3 -0.22 0.08 0.07 -0.04 2.02 1.91 2khnA19 GLN 85 HG2 -0.07 -0.06 0.19 -0.04 2.40 2.41 2khnA19 GLN 85 HG3 -0.15 0.12 0.06 -0.04 2.39 2.38 2khnA19 GLN 85 HE21 0.02 0.05 0.15 -0.04 6.97 7.15 2khnA19 GLN 85 HE22 -0.12 0.00 -0.12 -0.04 7.69 7.41 2khnA19 VAL 86 H -0.00 -0.01 -0.41 -0.55 8.24 7.27 2khnA19 VAL 86 HA 0.00 0.20 0.57 -0.75 4.13 4.15 2khnA19 VAL 86 HB 0.02 -0.14 0.10 -0.04 2.12 2.06 2khnA19 VAL 86 HG13 0.02 0.05 -0.05 -0.04 0.97 0.95 2khnA19 VAL 86 HG23 0.02 0.02 0.04 -0.04 0.95 0.98 2khnA19 GLU 87 H 0.04 -0.01 -0.06 -0.55 8.60 8.04 2khnA19 GLU 87 HA 0.05 0.24 0.53 -0.75 4.29 4.36 2khnA19 GLU 87 HB2 0.13 -0.07 0.09 -0.04 2.09 2.20 2khnA19 GLU 87 HB3 0.15 0.07 -0.19 -0.04 1.99 1.98 2khnA19 GLU 87 HG2 0.11 -0.19 0.20 -0.04 2.34 2.42 2khnA19 GLU 87 HG3 0.06 0.18 0.21 -0.04 2.34 2.75 2khnA19 PHE 88 H 0.10 0.76 -0.19 -0.55 8.34 8.46 2khnA19 PHE 88 HA -0.10 0.01 0.34 -0.75 4.62 4.12 2khnA19 PHE 88 HB2 -0.22 0.04 -0.16 -0.04 3.15 2.77 2khnA19 PHE 88 HB3 -0.32 0.01 -0.01 -0.04 3.06 2.69 2khnA19 PHE 88 HD2 -0.43 0.02 -0.11 -0.04 7.28 6.71 2khnA19 PHE 88 HE2 -0.91 0.03 -0.06 -0.04 7.38 6.40 2khnA19 PHE 88 HZ -0.51 0.02 -0.11 -0.04 7.32 6.68 2khnA19 SER 89 H -0.10 0.27 -0.60 -0.55 8.46 7.48 2khnA19 SER 89 HA -1.15 0.02 0.36 -0.75 4.49 2.97 2khnA19 SER 89 HB2 -0.12 0.07 0.22 -0.04 3.95 4.08 2khnA19 SER 89 HB3 -0.04 0.25 0.21 -0.04 3.93 4.31 2khnA19 ILE 90 H -0.06 0.28 -0.26 -0.55 8.25 7.67 2khnA19 ILE 90 HA 0.04 0.14 0.63 -0.75 4.18 4.24 2khnA19 ILE 90 HB 0.04 0.09 0.06 -0.04 1.89 2.04 2khnA19 ILE 90 HG12 0.09 -0.04 -0.09 -0.04 1.49 1.40 2khnA19 ILE 90 HG13 0.10 -0.02 0.06 -0.04 1.21 1.30 2khnA19 ILE 90 HG23 0.04 0.01 0.14 -0.04 0.93 1.07 2khnA19 ILE 90 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 2khnA19 ALA 91 H -0.04 0.52 -0.06 -0.55 8.40 8.27 2khnA19 ALA 91 HA 0.09 0.07 0.40 -0.75 4.34 4.15 2khnA19 ALA 91 HB3 0.12 0.00 0.02 -0.04 1.41 1.50 2khnA19 MET 92 H -0.27 0.55 -0.28 -0.55 8.47 7.93 2khnA19 MET 92 HA 0.30 0.03 0.33 -0.75 4.52 4.42 2khnA19 MET 92 HB2 -0.77 0.05 0.07 -0.04 2.15 1.47 2khnA19 MET 92 HB3 -0.11 0.14 0.01 -0.04 2.03 2.02 2khnA19 MET 92 HG2 0.18 -0.04 -0.02 -0.04 2.63 2.70 2khnA19 MET 92 HG3 0.37 -0.02 -0.01 -0.04 2.56 2.86 2khnA19 MET 92 HE3 0.10 0.02 -0.10 -0.04 2.10 2.08 2khnA19 LYS 93 H 0.03 0.23 -0.62 -0.55 8.42 7.51 2khnA19 LYS 93 HA 0.03 0.08 0.46 -0.75 4.32 4.13 2khnA19 LYS 93 HB2 0.08 0.13 0.14 -0.04 1.87 2.17 2khnA19 LYS 93 HB3 0.09 0.05 0.02 -0.04 1.79 1.91 2khnA19 LYS 93 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 2khnA19 LYS 93 HG3 0.05 0.04 -0.00 -0.04 1.46 1.51 2khnA19 LYS 93 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2khnA19 LYS 93 HD3 -0.12 -0.11 0.07 -0.04 1.68 1.48 2khnA19 LYS 93 HE2 -0.30 -0.00 0.01 -0.04 2.99 2.66 2khnA19 LYS 93 HE3 -0.14 -0.10 0.03 -0.04 2.99 2.75 2khnA19 LEU 94 H 0.10 0.41 -0.12 -0.55 8.37 8.21 2khnA19 LEU 94 HA 0.18 0.03 0.40 -0.75 4.35 4.20 2khnA19 LEU 94 HB2 0.13 0.12 0.19 -0.04 1.64 2.04 2khnA19 LEU 94 HB3 0.15 -0.03 -0.05 -0.04 1.64 1.67 2khnA19 LEU 94 HG 0.35 -0.05 -0.00 -0.04 1.64 1.90 2khnA19 LEU 94 HD13 0.22 0.02 -0.06 -0.04 0.93 1.07 2khnA19 LEU 94 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.94 2khnA19 ILE 95 H 0.11 0.37 -0.34 -0.55 8.25 7.85 2khnA19 ILE 95 HA 0.10 0.01 0.28 -0.75 4.18 3.82 2khnA19 ILE 95 HB 0.07 0.14 0.05 -0.04 1.89 2.11 2khnA19 ILE 95 HG12 0.19 -0.08 0.05 -0.04 1.49 1.61 2khnA19 ILE 95 HG13 0.19 0.29 0.11 -0.04 1.21 1.76 2khnA19 ILE 95 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 2khnA19 ILE 95 HD13 0.21 -0.01 -0.07 -0.04 0.88 0.98 2khnA19 LYS 96 H 0.02 0.28 -0.37 -0.55 8.42 7.79 2khnA19 LYS 96 HA -0.02 0.05 0.32 -0.75 4.32 3.92 2khnA19 LYS 96 HB2 -0.04 0.03 0.12 -0.04 1.87 1.93 2khnA19 LYS 96 HB3 -0.11 0.16 0.12 -0.04 1.79 1.93 2khnA19 LYS 96 HG2 -0.13 -0.02 -0.19 -0.04 1.46 1.09 2khnA19 LYS 96 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.37 2khnA19 LYS 96 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.58 2khnA19 LYS 96 HD3 -0.17 0.04 -0.01 -0.04 1.68 1.50 2khnA19 LYS 96 HE2 -0.11 -0.02 -0.00 -0.04 2.99 2.82 2khnA19 LYS 96 HE3 -0.13 -0.02 -0.04 -0.04 2.99 2.77 2khnA19 LEU 97 H -0.07 0.34 -0.23 -0.55 8.37 7.86 2khnA19 LEU 97 HA -0.13 0.08 0.48 -0.75 4.35 4.02 2khnA19 LEU 97 HB2 -0.35 0.12 0.11 -0.04 1.64 1.48 2khnA19 LEU 97 HB3 -0.70 -0.07 -0.02 -0.04 1.64 0.82 2khnA19 LEU 97 HG -1.77 -0.03 -0.04 -0.04 1.64 -0.25 2khnA19 LEU 97 HD13 -0.50 -0.01 -0.06 -0.04 0.93 0.33 2khnA19 LEU 97 HD23 -0.55 0.01 -0.04 -0.04 0.89 0.27 2khnA19 LYS 98 H 0.19 0.69 -0.04 -0.55 8.42 8.71 2khnA19 LYS 98 HA 0.27 0.02 0.48 -0.75 4.32 4.34 2khnA19 LYS 98 HB2 0.13 0.06 0.09 -0.04 1.87 2.11 2khnA19 LYS 98 HB3 0.09 -0.04 -0.04 -0.04 1.79 1.75 2khnA19 LYS 98 HG2 0.44 0.00 -0.02 -0.04 1.46 1.84 2khnA19 LYS 98 HG3 0.15 -0.07 -0.14 -0.04 1.46 1.36 2khnA19 LYS 98 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2khnA19 LYS 98 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2khnA19 LYS 98 HE2 -0.49 -0.04 -0.08 -0.04 2.99 2.33 2khnA19 LYS 98 HE3 -0.26 -0.04 -0.01 -0.04 2.99 2.64 2khnA19 LEU 99 H 0.07 0.61 -0.18 -0.55 8.37 8.31 2khnA19 LEU 99 HA 0.03 0.03 0.39 -0.75 4.35 4.04 2khnA19 LEU 99 HB2 0.01 0.13 0.09 -0.04 1.64 1.82 2khnA19 LEU 99 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2khnA19 LEU 99 HG 0.02 0.07 0.04 -0.04 1.64 1.72 2khnA19 LEU 99 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2khnA19 LEU 99 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 2khnA19 GLN 100 H 0.05 0.16 -0.51 -0.55 8.47 7.63 2khnA19 GLN 100 HA 0.02 0.07 0.58 -0.75 4.36 4.28 2khnA19 GLN 100 HB2 0.03 0.07 0.12 -0.04 2.15 2.33 2khnA19 GLN 100 HB3 0.02 -0.07 0.05 -0.04 2.02 1.97 2khnA19 GLN 100 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 2khnA19 GLN 100 HG3 -0.02 0.36 0.15 -0.04 2.39 2.83 2khnA19 GLN 100 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 2khnA19 GLN 100 HE22 -0.08 -0.07 -0.03 -0.04 7.69 7.47 2khnA19 GLY 101 H 0.13 0.25 -0.21 -0.55 8.43 8.06 2khnA19 GLY 101 HA2 0.05 0.10 0.29 -0.51 4.01 3.94 2khnA19 GLY 101 HA3 0.05 0.09 0.63 -0.51 4.01 4.27 2khnA19 TYR 102 H 0.38 0.24 0.11 -0.55 8.29 8.47 2khnA19 TYR 102 HA 0.07 0.15 0.78 -0.75 4.56 4.80 2khnA19 TYR 102 HB2 0.17 -0.03 0.07 -0.04 3.06 3.23 2khnA19 TYR 102 HB3 0.12 0.02 0.02 -0.04 2.98 3.10 2khnA19 TYR 102 HD2 0.15 0.14 -0.37 -0.04 7.15 7.03 2khnA19 TYR 102 HE2 0.12 0.02 -0.18 -0.04 6.85 6.76 2khnA19 GLN 103 H 0.12 0.20 0.14 -0.55 8.47 8.38 2khnA19 GLN 103 HA -0.36 0.16 0.75 -0.75 4.36 4.15 2khnA19 GLN 103 HB2 -0.07 -0.03 -0.03 -0.04 2.15 1.98 2khnA19 GLN 103 HB3 -0.08 0.10 -0.15 -0.04 2.02 1.85 2khnA19 GLN 103 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 2khnA19 GLN 103 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.31 2khnA19 GLN 103 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2khnA19 GLN 103 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2khnA19 LEU 104 H -0.17 0.29 0.10 -0.55 8.37 8.05 2khnA19 LEU 104 HA -0.01 0.08 0.54 -0.75 4.35 4.20 2khnA19 LEU 104 HB2 0.20 0.02 -0.34 -0.04 1.64 1.47 2khnA19 LEU 104 HB3 0.12 0.02 -0.12 -0.04 1.64 1.62 2khnA19 LEU 104 HG -0.04 0.15 -0.00 -0.04 1.64 1.70 2khnA19 LEU 104 HD13 -0.04 -0.02 0.10 -0.04 0.93 0.92 2khnA19 LEU 104 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.59 2khnA19 PRO 105 HA -0.04 0.06 0.47 -0.51 4.44 4.41 2khnA19 PRO 105 HB2 -0.04 0.01 -0.00 -0.04 2.28 2.21 2khnA19 PRO 105 HB3 -0.03 -0.00 0.14 -0.04 2.02 2.09 2khnA19 PRO 105 HG2 -0.03 0.06 0.08 -0.04 2.03 2.09 2khnA19 PRO 105 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2khnA19 PRO 105 HD2 -0.04 0.17 0.18 -0.04 3.68 3.95 2khnA19 PRO 105 HD3 -0.03 0.12 0.15 -0.04 3.65 3.85 2khnA19 SER 106 H -0.04 0.10 0.13 -0.55 8.46 8.11 2khnA19 SER 106 HA -0.03 0.12 0.23 -0.75 4.49 4.05 2khnA19 SER 106 HB2 -0.04 -0.02 0.03 -0.04 3.95 3.87 2khnA19 SER 106 HB3 -0.05 0.09 0.04 -0.04 3.93 3.97 2khnA19 ALA 107 H -0.04 -0.07 -0.52 -0.55 8.40 7.23 2khnA19 ALA 107 HA -0.04 0.15 0.74 -0.75 4.34 4.43 2khnA19 ALA 107 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 2khnA19 LEU 108 H -0.04 0.21 0.15 -0.55 8.37 8.14 2khnA19 LEU 108 HA -0.12 0.14 0.57 -0.75 4.35 4.19 2khnA19 LEU 108 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 2khnA19 LEU 108 HB3 -0.08 -0.04 0.05 -0.04 1.64 1.54 2khnA19 LEU 108 HG -0.01 0.14 -0.13 -0.04 1.64 1.60 2khnA19 LEU 108 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 2khnA19 LEU 108 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2khnA19 PRO 109 HA -0.10 0.14 0.37 -0.51 4.44 4.34 2khnA19 PRO 109 HB2 -0.15 -0.17 0.02 -0.04 2.28 1.94 2khnA19 PRO 109 HB3 -0.15 0.06 0.12 -0.04 2.02 2.01 2khnA19 PRO 109 HG2 -0.60 0.01 0.07 -0.04 2.03 1.47 2khnA19 PRO 109 HG3 -0.32 0.10 0.09 -0.04 2.03 1.86 2khnA19 PRO 109 HD2 -0.32 0.08 0.16 -0.04 3.68 3.56 2khnA19 PRO 109 HD3 -0.32 0.22 0.21 -0.04 3.65 3.73 2khnA19 PRO 110 HA -0.02 0.18 0.33 -0.51 4.44 4.42 2khnA19 PRO 110 HB2 -0.01 0.00 -0.03 -0.04 2.28 2.20 2khnA19 PRO 110 HB3 -0.01 0.10 0.09 -0.04 2.02 2.15 2khnA19 PRO 110 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2khnA19 PRO 110 HG3 -0.03 0.11 0.08 -0.04 2.03 2.15 2khnA19 PRO 110 HD2 -0.04 0.06 0.18 -0.04 3.68 3.84 2khnA19 PRO 110 HD3 -0.06 0.18 0.23 -0.04 3.65 3.96 2khnA19 VAL 111 H -0.02 0.09 -0.52 -0.55 8.24 7.24 2khnA19 VAL 111 HA 0.02 0.10 0.36 -0.75 4.13 3.85 2khnA19 VAL 111 HB 0.03 0.03 -0.07 -0.04 2.12 2.07 2khnA19 VAL 111 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.92 2khnA19 VAL 111 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 2khnA19 MET 112 H 0.02 0.30 -0.29 -0.55 8.47 7.95 2khnA19 MET 112 HA 0.08 0.08 0.40 -0.75 4.52 4.32 2khnA19 MET 112 HB2 0.05 0.10 -0.00 -0.04 2.15 2.25 2khnA19 MET 112 HB3 0.10 0.02 0.05 -0.04 2.03 2.15 2khnA19 MET 112 HG2 0.20 0.25 -0.10 -0.04 2.63 2.94 2khnA19 MET 112 HG3 0.07 -0.13 -0.05 -0.04 2.56 2.41 2khnA19 MET 112 HE3 0.22 0.04 0.01 -0.04 2.10 2.32 2khnA19 LYS 113 H 0.02 0.03 -0.38 -0.55 8.42 7.53 2khnA19 LYS 113 HA 0.03 0.16 0.80 -0.75 4.32 4.56 2khnA19 LYS 113 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 2khnA19 LYS 113 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.69 2khnA19 LYS 113 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.37 2khnA19 LYS 113 HG3 0.00 -0.04 0.08 -0.04 1.46 1.47 2khnA19 LYS 113 HD2 0.01 0.43 -0.30 -0.04 1.69 1.78 2khnA19 LYS 113 HD3 0.00 -0.11 -0.06 -0.04 1.68 1.47 2khnA19 LYS 113 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.86 2khnA19 LYS 113 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.91 2khnA19 GLN 114 H 0.02 0.28 -0.04 -0.55 8.47 8.18 2khnA19 GLN 114 HA 0.01 0.01 0.31 -0.75 4.36 3.94 2khnA19 GLN 114 HB2 0.02 0.22 -0.28 -0.04 2.15 2.06 2khnA19 GLN 114 HB3 0.02 -0.23 0.19 -0.04 2.02 1.95 2khnA19 GLN 114 HG2 0.03 0.12 -0.24 -0.04 2.40 2.27 2khnA19 GLN 114 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.26 2khnA19 GLN 114 HE21 0.02 0.12 0.17 -0.04 6.97 7.25 2khnA19 GLN 114 HE22 0.02 -0.12 0.04 -0.04 7.69 7.60 2khnA19 GLN 115 H 0.01 0.02 0.13 -0.55 8.47 8.09 2khnA19 GLN 115 HA 0.01 0.14 0.71 -0.75 4.36 4.47 2khnA19 GLN 115 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 2khnA19 GLN 115 HB3 0.01 0.10 0.02 -0.04 2.02 2.10 2khnA19 GLN 115 HG2 0.01 -0.03 0.02 -0.04 2.40 2.35 2khnA19 GLN 115 HG3 0.00 0.05 0.01 -0.04 2.39 2.41 2khnA19 GLN 115 HE21 0.00 0.03 -0.06 -0.04 6.97 6.91 2khnA19 GLN 115 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.57 2khnA19 PRO 116 HA 0.01 0.02 0.40 -0.51 4.44 4.36 2khnA19 PRO 116 HB2 0.01 0.17 -0.08 -0.04 2.28 2.33 2khnA19 PRO 116 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2khnA19 PRO 116 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 2khnA19 PRO 116 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2khnA19 PRO 116 HD2 0.00 0.01 0.21 -0.04 3.68 3.87 2khnA19 PRO 116 HD3 0.00 0.19 0.17 -0.04 3.65 3.98 2khnA19 VAL 117 H 0.01 0.06 0.15 -0.55 8.24 7.91 2khnA19 VAL 117 HA 0.01 0.01 0.42 -0.75 4.13 3.82 2khnA19 VAL 117 HB 0.01 0.00 0.06 -0.04 2.12 2.16 2khnA19 VAL 117 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.93 2khnA19 VAL 117 HG23 0.02 0.01 0.08 -0.04 0.95 1.01 2khnA19 ALA 118 H 0.01 0.04 0.11 -0.55 8.40 8.01 2khnA19 ALA 118 HA 0.01 -0.11 0.34 -0.75 4.34 3.83 2khnA19 ALA 118 HB3 0.01 0.07 0.00 -0.04 1.41 1.45 2khnA19 ILE 119 H 0.01 -0.02 0.06 -0.55 8.25 7.75 2khnA19 ILE 119 HA 0.01 0.26 0.67 -0.75 4.18 4.36 2khnA19 ILE 119 HB 0.01 -0.10 0.11 -0.04 1.89 1.86 2khnA19 ILE 119 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.40 2khnA19 ILE 119 HG13 0.01 0.20 -0.14 -0.04 1.21 1.23 2khnA19 ILE 119 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 2khnA19 ILE 119 HD13 0.01 -0.05 -0.02 -0.04 0.88 0.78 2khnA19 SER 120 H 0.01 0.00 0.03 -0.55 8.46 7.95 2khnA19 SER 120 HA 0.00 0.15 0.65 -0.75 4.49 4.54 2khnA19 SER 120 HB2 0.00 -0.02 0.21 -0.04 3.95 4.10 2khnA19 SER 120 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 2khnA19 SER 121 H 0.00 0.36 0.00 -0.55 8.46 8.28 2khnA19 SER 121 HA 0.00 0.07 0.13 -0.75 4.49 3.94 2khnA19 SER 121 HB2 0.00 0.18 -0.07 -0.04 3.95 4.02 2khnA19 SER 121 HB3 0.00 0.00 0.03 -0.04 3.93 3.92