============================================================================= 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 37.785 -20.615 -42.113 -99.200 -91.000 HIS 4 0.900 32.139 -20.876 -40.779 -99.200 -91.000 HIS 5 0.900 32.642 -19.061 -33.380 -99.200 -91.000 HIS 6 0.900 31.503 -26.822 -35.560 -99.200 -91.000 HIS 7 0.900 26.888 -20.595 -32.464 -99.200 -91.000 HIS 8 0.900 24.721 -27.264 -26.222 -99.200 -91.000 HIS 10 0.900 30.255 -18.449 -26.112 -99.200 -91.000 PHE 14 1.000 30.405 -18.295 -13.482 -99.200 -91.000 PHE 18 1.000 28.683 -4.474 -17.013 -99.200 -91.000 TRP 25 1.040 11.785 6.586 -4.783 -99.200 -91.000 TRP6 25 1.020 10.165 6.443 -3.072 -99.200 -91.000 HIS 35 0.900 -3.790 -4.258 -9.900 -99.200 -91.000 PHE 39 1.000 -7.575 -6.847 -4.005 -99.200 -91.000 HIS 40 0.900 -5.369 -14.783 -6.786 -99.200 -91.000 PHE 48 1.000 -15.552 -5.395 -1.416 -99.200 -91.000 PHE 57 1.000 -0.787 -6.839 2.509 -99.200 -91.000 PHE 58 1.000 -1.411 -1.202 5.347 -99.200 -91.000 PHE 59 1.000 -0.815 -6.645 14.472 -99.200 -91.000 TRP 72 1.040 -5.393 3.774 5.524 -99.200 -91.000 TRP6 72 1.020 -6.713 3.976 7.461 -99.200 -91.000 PHE 88 1.000 -3.029 -4.379 -1.453 -99.200 -91.000 TYR 102 0.840 14.732 1.699 0.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khnA15 MET 1 HA 0.10 -0.09 0.24 -0.75 4.52 4.02 2khnA15 MET 1 HB2 0.07 -0.01 0.07 -0.04 2.15 2.24 2khnA15 MET 1 HB3 0.08 -0.03 0.06 -0.04 2.03 2.10 2khnA15 MET 1 HG2 0.05 -0.04 0.04 -0.04 2.63 2.63 2khnA15 MET 1 HG3 0.03 -0.00 0.00 -0.04 2.56 2.55 2khnA15 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2khnA15 GLY 2 H 0.09 0.11 0.07 -0.55 8.43 8.15 2khnA15 GLY 2 HA2 0.07 0.01 0.35 -0.51 4.01 3.93 2khnA15 GLY 2 HA3 0.07 0.00 0.23 -0.51 4.01 3.80 2khnA15 HIS 3 H 0.22 0.22 0.31 -0.55 8.41 8.62 2khnA15 HIS 3 HA 0.03 0.03 0.29 -0.75 4.63 4.23 2khnA15 HIS 3 HB2 -0.06 -0.02 0.16 -0.04 3.26 3.30 2khnA15 HIS 3 HB3 -0.02 -0.05 0.14 -0.04 3.20 3.23 2khnA15 HIS 3 HD2 -0.09 -0.04 0.02 -0.04 6.97 6.81 2khnA15 HIS 3 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 2khnA15 HIS 4 H 0.24 0.29 -0.84 -0.55 8.41 7.55 2khnA15 HIS 4 HA -0.16 0.06 0.56 -0.75 4.63 4.34 2khnA15 HIS 4 HB2 -0.29 -0.03 -0.14 -0.04 3.26 2.75 2khnA15 HIS 4 HB3 -0.20 -0.01 -0.14 -0.04 3.20 2.81 2khnA15 HIS 4 HD2 -0.18 -0.03 -0.05 -0.04 6.97 6.67 2khnA15 HIS 4 HE1 -0.12 -0.04 0.04 -0.04 7.75 7.58 2khnA15 HIS 5 H -0.39 0.21 0.11 -0.55 8.41 7.80 2khnA15 HIS 5 HA -0.03 0.16 0.77 -0.75 4.63 4.77 2khnA15 HIS 5 HB2 0.00 0.03 0.09 -0.04 3.26 3.34 2khnA15 HIS 5 HB3 0.01 0.03 -0.13 -0.04 3.20 3.07 2khnA15 HIS 5 HD2 -0.20 0.29 -0.26 -0.04 6.97 6.75 2khnA15 HIS 5 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2khnA15 HIS 6 H 0.21 0.11 0.13 -0.55 8.41 8.32 2khnA15 HIS 6 HA 0.11 0.14 0.66 -0.75 4.63 4.79 2khnA15 HIS 6 HB2 0.07 0.03 0.11 -0.04 3.26 3.44 2khnA15 HIS 6 HB3 0.09 -0.07 0.19 -0.04 3.20 3.37 2khnA15 HIS 6 HD2 0.02 -0.02 0.01 -0.04 6.97 6.93 2khnA15 HIS 6 HE1 0.04 0.05 -0.05 -0.04 7.75 7.75 2khnA15 HIS 7 H 0.33 0.10 0.16 -0.55 8.41 8.45 2khnA15 HIS 7 HA 0.15 0.29 0.77 -0.75 4.63 5.08 2khnA15 HIS 7 HB2 0.05 -0.00 0.05 -0.04 3.26 3.33 2khnA15 HIS 7 HB3 0.04 -0.10 0.11 -0.04 3.20 3.21 2khnA15 HIS 7 HD2 -0.04 -0.00 -0.19 -0.04 6.97 6.69 2khnA15 HIS 7 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 2khnA15 HIS 8 H 0.22 0.18 0.01 -0.55 8.41 8.27 2khnA15 HIS 8 HA 0.06 0.04 0.37 -0.75 4.63 4.35 2khnA15 HIS 8 HB2 0.07 -0.05 -0.19 -0.04 3.26 3.06 2khnA15 HIS 8 HB3 0.06 0.12 0.28 -0.04 3.20 3.62 2khnA15 HIS 8 HD2 0.04 -0.01 0.09 -0.04 6.97 7.04 2khnA15 HIS 8 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 2khnA15 SER 9 H 0.13 0.61 -0.28 -0.55 8.46 8.37 2khnA15 SER 9 HA -0.01 0.10 0.69 -0.75 4.49 4.51 2khnA15 SER 9 HB2 -0.03 -0.00 0.08 -0.04 3.95 3.96 2khnA15 SER 9 HB3 0.03 0.02 0.12 -0.04 3.93 4.06 2khnA15 HIS 10 H 0.10 0.38 -0.02 -0.55 8.41 8.32 2khnA15 HIS 10 HA -0.06 0.18 0.84 -0.75 4.63 4.84 2khnA15 HIS 10 HB2 -0.02 -0.09 -0.27 -0.04 3.26 2.84 2khnA15 HIS 10 HB3 -0.01 0.02 0.07 -0.04 3.20 3.23 2khnA15 HIS 10 HD2 -0.17 0.05 -0.04 -0.04 6.97 6.76 2khnA15 HIS 10 HE1 -0.06 -0.02 -0.08 -0.04 7.75 7.55 2khnA15 MET 11 H -0.21 0.18 0.01 -0.55 8.47 7.91 2khnA15 MET 11 HA -0.13 0.08 0.60 -0.75 4.52 4.32 2khnA15 MET 11 HB2 -0.16 -0.00 0.15 -0.04 2.15 2.09 2khnA15 MET 11 HB3 -0.13 0.03 -0.00 -0.04 2.03 1.89 2khnA15 MET 11 HG2 -0.08 0.02 -0.03 -0.04 2.63 2.50 2khnA15 MET 11 HG3 -0.08 -0.02 -0.07 -0.04 2.56 2.35 2khnA15 MET 11 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.97 2khnA15 ALA 12 H -0.16 0.27 0.27 -0.55 8.40 8.24 2khnA15 ALA 12 HA -0.17 0.11 0.68 -0.75 4.34 4.20 2khnA15 ALA 12 HB3 -0.10 0.02 -0.06 -0.04 1.41 1.23 2khnA15 GLN 13 H -0.13 0.11 0.12 -0.55 8.47 8.03 2khnA15 GLN 13 HA -0.39 0.18 0.88 -0.75 4.36 4.28 2khnA15 GLN 13 HB2 -0.08 -0.03 0.14 -0.04 2.15 2.14 2khnA15 GLN 13 HB3 -0.11 -0.01 0.04 -0.04 2.02 1.90 2khnA15 GLN 13 HG2 -0.07 -0.06 0.04 -0.04 2.40 2.27 2khnA15 GLN 13 HG3 -0.04 0.12 -0.26 -0.04 2.39 2.18 2khnA15 GLN 13 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 2khnA15 GLN 13 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2khnA15 PHE 14 H -0.16 0.07 0.13 -0.55 8.34 7.84 2khnA15 PHE 14 HA 0.01 0.13 0.44 -0.75 4.62 4.45 2khnA15 PHE 14 HB2 0.01 -0.04 0.08 -0.04 3.15 3.16 2khnA15 PHE 14 HB3 0.01 0.10 0.05 -0.04 3.06 3.18 2khnA15 PHE 14 HD2 0.01 0.01 0.03 -0.04 7.28 7.30 2khnA15 PHE 14 HE2 0.01 -0.00 0.01 -0.04 7.38 7.35 2khnA15 PHE 14 HZ 0.00 -0.01 0.01 -0.04 7.32 7.29 2khnA15 PRO 15 HA 0.02 0.03 0.55 -0.51 4.44 4.53 2khnA15 PRO 15 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 2khnA15 PRO 15 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 2khnA15 PRO 15 HG2 0.06 0.01 0.08 -0.04 2.03 2.13 2khnA15 PRO 15 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2khnA15 PRO 15 HD2 0.17 0.07 0.21 -0.04 3.68 4.09 2khnA15 PRO 15 HD3 0.14 0.18 0.26 -0.04 3.65 4.19 2khnA15 THR 16 H 0.09 0.09 0.14 -0.55 8.28 8.06 2khnA15 THR 16 HA 0.12 0.19 0.71 -0.75 4.39 4.66 2khnA15 THR 16 HB 0.17 0.06 0.09 -0.04 4.32 4.60 2khnA15 THR 16 HG23 0.11 0.02 -0.04 -0.04 1.22 1.27 2khnA15 PRO 17 HA 0.10 -0.05 0.41 -0.51 4.44 4.40 2khnA15 PRO 17 HB2 -0.01 0.05 0.15 -0.04 2.28 2.42 2khnA15 PRO 17 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 2khnA15 PRO 17 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 2khnA15 PRO 17 HG3 0.04 0.05 0.10 -0.04 2.03 2.17 2khnA15 PRO 17 HD2 0.08 0.11 0.19 -0.04 3.68 4.01 2khnA15 PRO 17 HD3 0.07 0.16 0.20 -0.04 3.65 4.05 2khnA15 PHE 18 H 0.20 0.09 0.23 -0.55 8.34 8.31 2khnA15 PHE 18 HA 0.01 0.20 0.75 -0.75 4.62 4.83 2khnA15 PHE 18 HB2 0.02 0.05 0.06 -0.04 3.15 3.23 2khnA15 PHE 18 HB3 0.01 -0.02 0.21 -0.04 3.06 3.22 2khnA15 PHE 18 HD2 0.02 0.05 -0.34 -0.04 7.28 6.97 2khnA15 PHE 18 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.27 2khnA15 PHE 18 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2khnA15 GLY 19 H 0.07 -0.03 -0.01 -0.55 8.43 7.92 2khnA15 GLY 19 HA2 0.07 0.20 0.59 -0.51 4.01 4.36 2khnA15 GLY 19 HA3 0.04 -0.09 0.38 -0.51 4.01 3.83 2khnA15 GLY 20 H 0.02 0.03 0.05 -0.55 8.43 7.98 2khnA15 GLY 20 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2khnA15 GLY 20 HA3 0.01 0.30 0.91 -0.51 4.01 4.71 2khnA15 SER 21 H -0.00 0.15 0.13 -0.55 8.46 8.19 2khnA15 SER 21 HA 0.00 0.12 0.80 -0.75 4.49 4.66 2khnA15 SER 21 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.86 2khnA15 SER 21 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 2khnA15 LEU 22 H 0.01 0.24 0.20 -0.55 8.37 8.28 2khnA15 LEU 22 HA 0.03 0.24 0.78 -0.75 4.35 4.64 2khnA15 LEU 22 HB2 0.03 0.01 0.06 -0.04 1.64 1.70 2khnA15 LEU 22 HB3 0.04 0.03 0.10 -0.04 1.64 1.77 2khnA15 LEU 22 HG 0.02 0.09 -0.14 -0.04 1.64 1.56 2khnA15 LEU 22 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2khnA15 LEU 22 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 2khnA15 ASP 23 H 0.01 0.05 -0.02 -0.55 8.40 7.90 2khnA15 ASP 23 HA 0.04 0.16 0.33 -0.75 4.63 4.40 2khnA15 ASP 23 HB2 -0.00 0.01 0.03 -0.04 2.71 2.70 2khnA15 ASP 23 HB3 0.01 0.00 0.10 -0.04 2.70 2.78 2khnA15 THR 24 H -0.02 0.17 -1.11 -0.55 8.28 6.76 2khnA15 THR 24 HA -0.14 0.05 0.25 -0.75 4.39 3.79 2khnA15 THR 24 HB -0.28 0.05 -0.02 -0.04 4.32 4.02 2khnA15 THR 24 HG23 -0.42 0.01 -0.02 -0.04 1.22 0.75 2khnA15 TRP 25 H 0.12 0.16 -0.24 -0.55 7.97 7.46 2khnA15 TRP 25 HA -0.04 0.21 0.63 -0.75 4.62 4.67 2khnA15 TRP 25 HB2 -0.02 -0.00 0.06 -0.04 3.23 3.22 2khnA15 TRP 25 HB3 -0.02 -0.05 0.13 -0.04 3.23 3.25 2khnA15 TRP 25 HD1 -0.03 -0.01 0.01 -0.04 7.22 7.15 2khnA15 TRP 25 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.13 2khnA15 TRP 25 HE3 -0.03 -0.01 0.07 -0.04 7.59 7.58 2khnA15 TRP 25 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.42 2khnA15 TRP 25 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 2khnA15 TRP 25 HH2 0.00 0.03 -0.10 -0.04 7.19 7.08 2khnA15 ALA 26 H 0.07 0.22 -0.71 -0.55 8.40 7.43 2khnA15 ALA 26 HA 0.09 0.20 0.59 -0.75 4.34 4.48 2khnA15 ALA 26 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 2khnA15 ILE 27 H 0.03 0.22 0.02 -0.55 8.25 7.97 2khnA15 ILE 27 HA 0.00 0.13 0.73 -0.75 4.18 4.30 2khnA15 ILE 27 HB 0.02 0.04 0.15 -0.04 1.89 2.05 2khnA15 ILE 27 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 2khnA15 ILE 27 HG13 0.03 -0.05 -0.38 -0.04 1.21 0.77 2khnA15 ILE 27 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2khnA15 ILE 27 HD13 0.01 0.06 -0.01 -0.04 0.88 0.90 2khnA15 THR 28 H 0.00 0.21 -0.02 -0.55 8.28 7.92 2khnA15 THR 28 HA 0.01 0.15 0.52 -0.75 4.39 4.32 2khnA15 THR 28 HB 0.00 -0.20 0.09 -0.04 4.32 4.17 2khnA15 THR 28 HG23 0.01 -0.01 0.11 -0.04 1.22 1.29 2khnA15 VAL 29 H 0.01 0.21 0.19 -0.55 8.24 8.11 2khnA15 VAL 29 HA 0.03 0.17 0.45 -0.75 4.13 4.01 2khnA15 VAL 29 HB 0.02 0.06 0.16 -0.04 2.12 2.32 2khnA15 VAL 29 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 2khnA15 VAL 29 HG23 0.02 0.02 0.04 -0.04 0.95 1.00 2khnA15 GLU 30 H 0.01 0.05 -0.23 -0.55 8.60 7.89 2khnA15 GLU 30 HA 0.02 0.14 0.49 -0.75 4.29 4.19 2khnA15 GLU 30 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 2khnA15 GLU 30 HB3 0.00 -0.05 0.04 -0.04 1.99 1.95 2khnA15 GLU 30 HG2 0.00 0.03 -0.22 -0.04 2.34 2.11 2khnA15 GLU 30 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2khnA15 GLU 31 H 0.01 0.02 -0.24 -0.55 8.60 7.84 2khnA15 GLU 31 HA 0.01 0.07 0.44 -0.75 4.29 4.06 2khnA15 GLU 31 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 2khnA15 GLU 31 HB3 -0.01 0.11 0.07 -0.04 1.99 2.12 2khnA15 GLU 31 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 2khnA15 GLU 31 HG3 -0.01 -0.16 0.05 -0.04 2.34 2.17 2khnA15 ARG 32 H 0.03 0.54 -0.29 -0.55 8.46 8.19 2khnA15 ARG 32 HA 0.08 0.11 0.44 -0.75 4.34 4.21 2khnA15 ARG 32 HB2 0.03 0.10 -0.01 -0.04 1.90 1.99 2khnA15 ARG 32 HB3 0.06 0.06 0.11 -0.04 1.80 1.98 2khnA15 ARG 32 HG2 0.08 -0.03 -0.06 -0.04 1.67 1.61 2khnA15 ARG 32 HG3 0.02 0.02 0.04 -0.04 1.67 1.72 2khnA15 ARG 32 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 2khnA15 ARG 32 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 2khnA15 ALA 33 H 0.06 0.48 -0.22 -0.55 8.40 8.17 2khnA15 ALA 33 HA 0.07 0.07 0.61 -0.75 4.34 4.33 2khnA15 ALA 33 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2khnA15 LYS 34 H 0.05 0.32 -0.39 -0.55 8.42 7.85 2khnA15 LYS 34 HA 0.02 -0.02 0.33 -0.75 4.32 3.89 2khnA15 LYS 34 HB2 0.02 0.09 0.21 -0.04 1.87 2.15 2khnA15 LYS 34 HB3 0.03 0.17 0.09 -0.04 1.79 2.04 2khnA15 LYS 34 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 2khnA15 LYS 34 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 2khnA15 LYS 34 HD2 0.03 0.05 -0.14 -0.04 1.69 1.59 2khnA15 LYS 34 HD3 0.05 -0.14 0.06 -0.04 1.68 1.61 2khnA15 LYS 34 HE2 0.00 0.02 -0.05 -0.04 2.99 2.93 2khnA15 LYS 34 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 2khnA15 HIS 35 H 0.16 0.36 -0.56 -0.55 8.41 7.83 2khnA15 HIS 35 HA 0.08 0.02 0.31 -0.75 4.63 4.29 2khnA15 HIS 35 HB2 0.08 -0.07 0.09 -0.04 3.26 3.32 2khnA15 HIS 35 HB3 0.03 0.17 0.16 -0.04 3.20 3.52 2khnA15 HIS 35 HD2 0.17 -0.08 -0.18 -0.04 6.97 6.83 2khnA15 HIS 35 HE1 0.05 -0.04 0.02 -0.04 7.75 7.75 2khnA15 ASP 36 H -0.43 0.41 -0.35 -0.55 8.40 7.48 2khnA15 ASP 36 HA -0.15 0.02 0.41 -0.75 4.63 4.17 2khnA15 ASP 36 HB2 -0.39 -0.00 0.13 -0.04 2.71 2.40 2khnA15 ASP 36 HB3 -0.16 0.13 0.15 -0.04 2.70 2.79 2khnA15 GLN 37 H -0.02 0.25 -0.12 -0.55 8.47 8.04 2khnA15 GLN 37 HA 0.07 0.04 0.37 -0.75 4.36 4.09 2khnA15 GLN 37 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2khnA15 GLN 37 HB3 0.05 0.13 0.16 -0.04 2.02 2.32 2khnA15 GLN 37 HG2 0.07 0.03 -0.21 -0.04 2.40 2.25 2khnA15 GLN 37 HG3 0.06 -0.02 0.02 -0.04 2.39 2.40 2khnA15 GLN 37 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2khnA15 GLN 37 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2khnA15 GLN 38 H 0.13 0.60 -0.16 -0.55 8.47 8.49 2khnA15 GLN 38 HA 0.20 0.07 0.37 -0.75 4.36 4.25 2khnA15 GLN 38 HB2 0.12 0.04 0.04 -0.04 2.15 2.30 2khnA15 GLN 38 HB3 0.27 0.03 0.08 -0.04 2.02 2.36 2khnA15 GLN 38 HG2 -0.04 -0.04 -0.06 -0.04 2.40 2.22 2khnA15 GLN 38 HG3 0.39 -0.01 -0.14 -0.04 2.39 2.58 2khnA15 GLN 38 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.82 2khnA15 GLN 38 HE22 0.09 0.01 -0.05 -0.04 7.69 7.70 2khnA15 PHE 39 H 0.40 0.71 -0.05 -0.55 8.34 8.84 2khnA15 PHE 39 HA -0.10 -0.01 0.27 -0.75 4.62 4.03 2khnA15 PHE 39 HB2 0.28 0.03 0.10 -0.04 3.15 3.52 2khnA15 PHE 39 HB3 0.10 0.07 0.11 -0.04 3.06 3.30 2khnA15 PHE 39 HD2 -0.19 0.04 -0.02 -0.04 7.28 7.07 2khnA15 PHE 39 HE2 -0.11 0.09 -0.12 -0.04 7.38 7.20 2khnA15 PHE 39 HZ -0.04 -0.31 -0.32 -0.04 7.32 6.61 2khnA15 HIS 40 H 0.19 0.56 -0.30 -0.55 8.41 8.31 2khnA15 HIS 40 HA -0.24 -0.01 0.42 -0.75 4.63 4.05 2khnA15 HIS 40 HB2 -0.06 0.08 0.13 -0.04 3.26 3.38 2khnA15 HIS 40 HB3 -0.02 0.09 0.09 -0.04 3.20 3.32 2khnA15 HIS 40 HD2 -0.14 -0.03 0.07 -0.04 6.97 6.83 2khnA15 HIS 40 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2khnA15 SER 41 H 0.10 0.37 -0.38 -0.55 8.46 8.01 2khnA15 SER 41 HA -0.09 0.04 0.44 -0.75 4.49 4.13 2khnA15 SER 41 HB2 0.15 0.14 0.10 -0.04 3.95 4.30 2khnA15 SER 41 HB3 0.06 -0.06 0.08 -0.04 3.93 3.98 2khnA15 LEU 42 H 0.05 0.26 -0.50 -0.55 8.37 7.63 2khnA15 LEU 42 HA 0.18 0.06 0.49 -0.75 4.35 4.32 2khnA15 LEU 42 HB2 -0.00 0.03 0.04 -0.04 1.64 1.66 2khnA15 LEU 42 HB3 -0.05 0.07 -0.07 -0.04 1.64 1.55 2khnA15 LEU 42 HG 0.28 0.01 0.02 -0.04 1.64 1.91 2khnA15 LEU 42 HD13 -0.63 -0.03 -0.10 -0.04 0.93 0.13 2khnA15 LEU 42 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2khnA15 LYS 43 H -0.13 0.24 -0.59 -0.55 8.42 7.39 2khnA15 LYS 43 HA -0.18 0.08 0.32 -0.75 4.32 3.79 2khnA15 LYS 43 HB2 -0.06 0.21 0.29 -0.04 1.87 2.27 2khnA15 LYS 43 HB3 -0.09 -0.07 0.11 -0.04 1.79 1.69 2khnA15 LYS 43 HG2 -0.07 -0.08 -0.02 -0.04 1.46 1.25 2khnA15 LYS 43 HG3 -0.14 0.02 0.01 -0.04 1.46 1.31 2khnA15 LYS 43 HD2 -0.08 0.08 -0.52 -0.04 1.69 1.14 2khnA15 LYS 43 HD3 -0.03 -0.00 -0.23 -0.04 1.68 1.37 2khnA15 LYS 43 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.80 2khnA15 LYS 43 HE3 -0.04 0.04 -0.00 -0.04 2.99 2.95 2khnA15 PRO 44 HA -0.20 0.03 0.36 -0.51 4.44 4.12 2khnA15 PRO 44 HB2 -0.29 -0.33 -0.11 -0.04 2.28 1.52 2khnA15 PRO 44 HB3 -0.83 0.02 -0.19 -0.04 2.02 0.98 2khnA15 PRO 44 HG2 -0.29 -0.01 0.04 -0.04 2.03 1.73 2khnA15 PRO 44 HG3 -0.91 0.06 -0.09 -0.04 2.03 1.04 2khnA15 PRO 44 HD2 -0.26 0.15 0.23 -0.04 3.68 3.76 2khnA15 PRO 44 HD3 -0.49 0.48 0.14 -0.04 3.65 3.74 2khnA15 ILE 45 H -0.27 0.25 0.27 -0.55 8.25 7.96 2khnA15 ILE 45 HA -0.14 0.16 0.30 -0.75 4.18 3.75 2khnA15 ILE 45 HB -0.21 0.01 0.16 -0.04 1.89 1.81 2khnA15 ILE 45 HG12 -0.12 0.01 -0.08 -0.04 1.49 1.25 2khnA15 ILE 45 HG13 -0.10 0.05 0.09 -0.04 1.21 1.21 2khnA15 ILE 45 HG23 -0.64 0.05 0.00 -0.04 0.93 0.30 2khnA15 ILE 45 HD13 -0.09 -0.02 -0.00 -0.04 0.88 0.73 2khnA15 SER 46 H -0.34 0.01 -0.12 -0.55 8.46 7.46 2khnA15 SER 46 HA -0.00 0.22 0.58 -0.75 4.49 4.53 2khnA15 SER 46 HB2 0.04 0.11 -0.24 -0.04 3.95 3.82 2khnA15 SER 46 HB3 0.35 -0.07 0.02 -0.04 3.93 4.19 2khnA15 GLY 47 H -0.07 0.31 -0.17 -0.55 8.43 7.95 2khnA15 GLY 47 HA2 -0.03 0.07 0.30 -0.51 4.01 3.85 2khnA15 GLY 47 HA3 0.12 0.17 0.63 -0.51 4.01 4.42 2khnA15 PHE 48 H -0.04 -0.09 -0.35 -0.55 8.34 7.31 2khnA15 PHE 48 HA 0.45 0.15 0.77 -0.75 4.62 5.24 2khnA15 PHE 48 HB2 0.08 -0.07 0.14 -0.04 3.15 3.26 2khnA15 PHE 48 HB3 0.10 0.10 -0.23 -0.04 3.06 2.99 2khnA15 PHE 48 HD2 0.04 0.31 -0.14 -0.04 7.28 7.45 2khnA15 PHE 48 HE2 0.02 0.02 -0.09 -0.04 7.38 7.29 2khnA15 PHE 48 HZ 0.01 0.02 -0.07 -0.04 7.32 7.23 2khnA15 ILE 49 H 0.25 0.10 0.17 -0.55 8.25 8.21 2khnA15 ILE 49 HA -0.15 0.15 0.91 -0.75 4.18 4.34 2khnA15 ILE 49 HB -0.10 0.02 0.14 -0.04 1.89 1.91 2khnA15 ILE 49 HG12 -0.44 -0.06 -0.12 -0.04 1.49 0.84 2khnA15 ILE 49 HG13 -0.14 -0.03 -0.08 -0.04 1.21 0.92 2khnA15 ILE 49 HG23 0.08 0.02 -0.10 -0.04 0.93 0.89 2khnA15 ILE 49 HD13 -0.56 0.03 -0.17 -0.04 0.88 0.14 2khnA15 THR 50 H -0.06 0.15 0.24 -0.55 8.28 8.07 2khnA15 THR 50 HA 0.06 0.30 0.60 -0.75 4.39 4.60 2khnA15 THR 50 HB 0.19 0.16 -0.19 -0.04 4.32 4.45 2khnA15 THR 50 HG23 -0.02 -0.08 -0.06 -0.04 1.22 1.02 2khnA15 GLY 51 H 0.00 0.21 0.22 -0.55 8.43 8.32 2khnA15 GLY 51 HA2 -0.26 0.10 0.33 -0.51 4.01 3.67 2khnA15 GLY 51 HA3 -0.09 0.13 0.35 -0.51 4.01 3.90 2khnA15 ASP 52 H -0.05 0.07 -0.21 -0.55 8.40 7.66 2khnA15 ASP 52 HA -0.08 0.12 0.38 -0.75 4.63 4.30 2khnA15 ASP 52 HB2 -0.04 0.03 0.10 -0.04 2.71 2.76 2khnA15 ASP 52 HB3 -0.05 -0.06 0.09 -0.04 2.70 2.64 2khnA15 GLN 53 H -0.08 0.05 -0.08 -0.55 8.47 7.81 2khnA15 GLN 53 HA -0.02 0.13 0.45 -0.75 4.36 4.17 2khnA15 GLN 53 HB2 -0.08 -0.15 0.17 -0.04 2.15 2.05 2khnA15 GLN 53 HB3 -0.04 0.14 0.07 -0.04 2.02 2.15 2khnA15 GLN 53 HG2 -0.06 0.09 0.05 -0.04 2.40 2.43 2khnA15 GLN 53 HG3 -0.10 -0.12 0.10 -0.04 2.39 2.23 2khnA15 GLN 53 HE21 -0.06 0.01 0.06 -0.04 6.97 6.94 2khnA15 GLN 53 HE22 -0.11 0.44 0.15 -0.04 7.69 8.12 2khnA15 ALA 54 H -0.14 0.46 -0.19 -0.55 8.40 7.99 2khnA15 ALA 54 HA -0.04 0.03 0.43 -0.75 4.34 4.01 2khnA15 ALA 54 HB3 -0.48 0.04 0.04 -0.04 1.41 0.97 2khnA15 ARG 55 H -0.19 0.47 -0.23 -0.55 8.46 7.96 2khnA15 ARG 55 HA -0.13 -0.00 0.38 -0.75 4.34 3.84 2khnA15 ARG 55 HB2 -0.10 0.23 0.22 -0.04 1.90 2.21 2khnA15 ARG 55 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.65 2khnA15 ARG 55 HG2 -0.25 0.30 0.13 -0.04 1.67 1.81 2khnA15 ARG 55 HG3 -0.14 -0.05 0.03 -0.04 1.67 1.47 2khnA15 ARG 55 HD2 -0.12 -0.01 0.02 -0.04 3.22 3.07 2khnA15 ARG 55 HD3 -0.30 -0.04 -0.02 -0.04 3.22 2.82 2khnA15 ASN 56 H 0.01 0.32 -0.16 -0.55 8.53 8.15 2khnA15 ASN 56 HA 0.10 0.02 0.35 -0.75 4.76 4.48 2khnA15 ASN 56 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 2khnA15 ASN 56 HB3 0.07 0.09 0.18 -0.04 2.79 3.10 2khnA15 ASN 56 HD21 0.11 0.06 -0.15 -0.04 7.03 7.00 2khnA15 ASN 56 HD22 0.05 0.01 -0.07 -0.04 7.74 7.69 2khnA15 PHE 57 H 0.26 0.55 -0.10 -0.55 8.34 8.50 2khnA15 PHE 57 HA 0.12 0.07 0.34 -0.75 4.62 4.40 2khnA15 PHE 57 HB2 0.12 0.05 0.10 -0.04 3.15 3.38 2khnA15 PHE 57 HB3 0.33 -0.01 0.14 -0.04 3.06 3.47 2khnA15 PHE 57 HD2 0.23 0.02 -0.14 -0.04 7.28 7.35 2khnA15 PHE 57 HE2 0.09 0.01 -0.09 -0.04 7.38 7.35 2khnA15 PHE 57 HZ 0.13 -0.00 -0.06 -0.04 7.32 7.35 2khnA15 PHE 58 H 0.64 0.59 -0.09 -0.55 8.34 8.92 2khnA15 PHE 58 HA 0.12 0.01 0.37 -0.75 4.62 4.37 2khnA15 PHE 58 HB2 0.08 0.15 0.16 -0.04 3.15 3.50 2khnA15 PHE 58 HB3 0.10 -0.05 -0.03 -0.04 3.06 3.03 2khnA15 PHE 58 HD2 0.25 -0.04 0.00 -0.04 7.28 7.45 2khnA15 PHE 58 HE2 0.19 -0.01 -0.04 -0.04 7.38 7.48 2khnA15 PHE 58 HZ 0.14 -0.06 -0.12 -0.04 7.32 7.24 2khnA15 PHE 59 H 0.33 0.63 -0.13 -0.55 8.34 8.62 2khnA15 PHE 59 HA 0.05 0.06 0.39 -0.75 4.62 4.37 2khnA15 PHE 59 HB2 0.04 0.04 0.13 -0.04 3.15 3.32 2khnA15 PHE 59 HB3 0.02 0.05 0.10 -0.04 3.06 3.19 2khnA15 PHE 59 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 2khnA15 PHE 59 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.29 2khnA15 PHE 59 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2khnA15 GLN 60 H 0.11 0.60 -0.18 -0.55 8.47 8.46 2khnA15 GLN 60 HA -0.05 0.00 0.40 -0.75 4.36 3.96 2khnA15 GLN 60 HB2 0.05 0.02 0.14 -0.04 2.15 2.31 2khnA15 GLN 60 HB3 -0.10 0.08 0.08 -0.04 2.02 2.04 2khnA15 GLN 60 HG2 -0.08 0.00 0.05 -0.04 2.40 2.34 2khnA15 GLN 60 HG3 -0.02 -0.06 0.09 -0.04 2.39 2.36 2khnA15 GLN 60 HE21 0.03 -0.03 0.01 -0.04 6.97 6.93 2khnA15 GLN 60 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2khnA15 SER 61 H -0.13 0.28 -0.64 -0.55 8.46 7.41 2khnA15 SER 61 HA -0.21 0.05 0.55 -0.75 4.49 4.13 2khnA15 SER 61 HB2 -0.16 0.15 0.15 -0.04 3.95 4.05 2khnA15 SER 61 HB3 -0.18 -0.07 0.08 -0.04 3.93 3.71 2khnA15 GLY 62 H -0.20 0.41 -0.31 -0.55 8.43 7.78 2khnA15 GLY 62 HA2 -0.24 0.01 0.27 -0.51 4.01 3.54 2khnA15 GLY 62 HA3 -0.14 0.11 0.57 -0.51 4.01 4.04 2khnA15 LEU 63 H -0.12 0.12 -0.14 -0.55 8.37 7.68 2khnA15 LEU 63 HA -0.06 0.18 0.68 -0.75 4.35 4.40 2khnA15 LEU 63 HB2 -0.04 -0.01 0.00 -0.04 1.64 1.56 2khnA15 LEU 63 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.49 2khnA15 LEU 63 HG -0.08 0.06 -0.23 -0.04 1.64 1.35 2khnA15 LEU 63 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.72 2khnA15 LEU 63 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 2khnA15 PRO 64 HA 0.02 0.10 0.45 -0.51 4.44 4.50 2khnA15 PRO 64 HB2 0.04 -0.17 -0.01 -0.04 2.28 2.11 2khnA15 PRO 64 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2khnA15 PRO 64 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2khnA15 PRO 64 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 2khnA15 PRO 64 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 2khnA15 PRO 64 HD3 -0.03 0.31 0.27 -0.04 3.65 4.16 2khnA15 GLN 65 H 0.10 0.16 0.16 -0.55 8.47 8.35 2khnA15 GLN 65 HA 0.17 0.10 0.29 -0.75 4.36 4.17 2khnA15 GLN 65 HB2 0.10 0.03 0.15 -0.04 2.15 2.39 2khnA15 GLN 65 HB3 0.12 -0.00 0.03 -0.04 2.02 2.12 2khnA15 GLN 65 HG2 0.20 0.04 0.06 -0.04 2.40 2.66 2khnA15 GLN 65 HG3 0.16 0.00 0.13 -0.04 2.39 2.64 2khnA15 GLN 65 HE21 0.08 -0.01 0.01 -0.04 6.97 7.01 2khnA15 GLN 65 HE22 0.04 0.01 0.01 -0.04 7.69 7.70 2khnA15 PRO 66 HA 0.10 0.07 0.39 -0.51 4.44 4.49 2khnA15 PRO 66 HB2 0.06 0.10 -0.08 -0.04 2.28 2.32 2khnA15 PRO 66 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 2khnA15 PRO 66 HG2 0.06 0.04 -0.01 -0.04 2.03 2.07 2khnA15 PRO 66 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 2khnA15 PRO 66 HD2 0.07 -0.03 0.03 -0.04 3.68 3.72 2khnA15 PRO 66 HD3 0.07 0.15 0.11 -0.04 3.65 3.95 2khnA15 VAL 67 H 0.08 0.12 -0.44 -0.55 8.24 7.45 2khnA15 VAL 67 HA 0.08 0.07 0.37 -0.75 4.13 3.89 2khnA15 VAL 67 HB 0.05 0.22 0.03 -0.04 2.12 2.38 2khnA15 VAL 67 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 2khnA15 VAL 67 HG23 0.04 -0.01 0.01 -0.04 0.95 0.94 2khnA15 LEU 68 H 0.14 0.53 -0.22 -0.55 8.37 8.28 2khnA15 LEU 68 HA 0.23 0.07 0.45 -0.75 4.35 4.34 2khnA15 LEU 68 HB2 0.26 0.08 0.12 -0.04 1.64 2.06 2khnA15 LEU 68 HB3 0.60 -0.09 -0.05 -0.04 1.64 2.06 2khnA15 LEU 68 HG 0.13 0.25 -0.28 -0.04 1.64 1.71 2khnA15 LEU 68 HD13 0.26 -0.01 -0.25 -0.04 0.93 0.89 2khnA15 LEU 68 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2khnA15 ALA 69 H 0.22 0.78 0.01 -0.55 8.40 8.86 2khnA15 ALA 69 HA 0.42 -0.04 0.36 -0.75 4.34 4.32 2khnA15 ALA 69 HB3 0.20 0.02 0.06 -0.04 1.41 1.64 2khnA15 GLN 70 H 0.17 0.49 -0.45 -0.55 8.47 8.13 2khnA15 GLN 70 HA 0.10 0.00 0.38 -0.75 4.36 4.09 2khnA15 GLN 70 HB2 0.10 0.13 0.12 -0.04 2.15 2.46 2khnA15 GLN 70 HB3 0.11 0.18 0.08 -0.04 2.02 2.35 2khnA15 GLN 70 HG2 0.07 -0.07 0.02 -0.04 2.40 2.38 2khnA15 GLN 70 HG3 0.07 -0.05 -0.01 -0.04 2.39 2.36 2khnA15 GLN 70 HE21 0.09 -0.11 -0.16 -0.04 6.97 6.74 2khnA15 GLN 70 HE22 0.10 0.01 -0.12 -0.04 7.69 7.65 2khnA15 ILE 71 H 0.23 0.36 -0.31 -0.55 8.25 7.98 2khnA15 ILE 71 HA 0.17 0.12 0.47 -0.75 4.18 4.17 2khnA15 ILE 71 HB 0.27 0.14 0.15 -0.04 1.89 2.41 2khnA15 ILE 71 HG12 0.09 -0.04 -0.07 -0.04 1.49 1.43 2khnA15 ILE 71 HG13 0.11 0.08 -0.01 -0.04 1.21 1.35 2khnA15 ILE 71 HG23 0.18 -0.03 -0.13 -0.04 0.93 0.91 2khnA15 ILE 71 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.63 2khnA15 TRP 72 H 0.51 0.60 -0.05 -0.55 7.97 8.48 2khnA15 TRP 72 HA 0.15 -0.05 0.41 -0.75 4.62 4.38 2khnA15 TRP 72 HB2 0.03 0.06 0.03 -0.04 3.23 3.31 2khnA15 TRP 72 HB3 0.06 0.10 0.09 -0.04 3.23 3.43 2khnA15 TRP 72 HD1 0.01 -0.07 0.07 -0.04 7.22 7.19 2khnA15 TRP 72 HE1 -0.03 -0.25 -0.13 -0.04 10.20 9.75 2khnA15 TRP 72 HE3 -0.01 0.05 -0.05 -0.04 7.59 7.53 2khnA15 TRP 72 HZ2 -0.03 -0.14 -0.20 -0.04 7.44 7.03 2khnA15 TRP 72 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.06 2khnA15 TRP 72 HH2 -0.02 0.05 -0.04 -0.04 7.19 7.14 2khnA15 ALA 73 H 0.17 0.72 -0.23 -0.55 8.40 8.52 2khnA15 ALA 73 HA -0.27 -0.04 0.29 -0.75 4.34 3.56 2khnA15 ALA 73 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2khnA15 LEU 74 H 0.10 0.15 -0.89 -0.55 8.37 7.18 2khnA15 LEU 74 HA 0.02 0.14 0.64 -0.75 4.35 4.40 2khnA15 LEU 74 HB2 0.11 0.12 0.13 -0.04 1.64 1.96 2khnA15 LEU 74 HB3 0.08 -0.09 -0.10 -0.04 1.64 1.49 2khnA15 LEU 74 HG 0.06 0.01 -0.12 -0.04 1.64 1.55 2khnA15 LEU 74 HD13 0.09 0.06 -0.14 -0.04 0.93 0.90 2khnA15 LEU 74 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 2khnA15 ALA 75 H 0.15 0.35 -0.07 -0.55 8.40 8.28 2khnA15 ALA 75 HA 0.10 0.06 0.21 -0.75 4.34 3.95 2khnA15 ALA 75 HB3 0.25 -0.02 0.08 -0.04 1.41 1.67 2khnA15 ASP 76 H 0.08 0.30 0.02 -0.55 8.40 8.25 2khnA15 ASP 76 HA 0.04 0.11 0.92 -0.75 4.63 4.94 2khnA15 ASP 76 HB2 0.01 -0.13 0.17 -0.04 2.71 2.71 2khnA15 ASP 76 HB3 0.11 -0.10 0.18 -0.04 2.70 2.85 2khnA15 MET 77 H 0.00 0.31 0.15 -0.55 8.47 8.39 2khnA15 MET 77 HA -0.03 0.27 0.26 -0.75 4.52 4.26 2khnA15 MET 77 HB2 -0.00 -0.11 0.12 -0.04 2.15 2.11 2khnA15 MET 77 HB3 -0.01 0.02 0.05 -0.04 2.03 2.05 2khnA15 MET 77 HG2 0.00 0.05 0.09 -0.04 2.63 2.73 2khnA15 MET 77 HG3 0.01 0.21 0.09 -0.04 2.56 2.84 2khnA15 MET 77 HE3 0.01 -0.01 0.07 -0.04 2.10 2.14 2khnA15 ASN 78 H -0.02 -0.04 -0.26 -0.55 8.53 7.67 2khnA15 ASN 78 HA -0.03 0.21 0.58 -0.75 4.76 4.77 2khnA15 ASN 78 HB2 -0.02 0.07 0.04 -0.04 2.88 2.93 2khnA15 ASN 78 HB3 -0.01 0.00 0.03 -0.04 2.79 2.77 2khnA15 ASN 78 HD21 -0.01 0.09 -0.07 -0.04 7.03 6.99 2khnA15 ASN 78 HD22 0.00 -0.09 -0.08 -0.04 7.74 7.53 2khnA15 ASN 79 H -0.07 0.29 -0.71 -0.55 8.53 7.50 2khnA15 ASN 79 HA -0.19 -0.05 0.35 -0.75 4.76 4.12 2khnA15 ASN 79 HB2 -0.14 0.15 -0.06 -0.04 2.88 2.78 2khnA15 ASN 79 HB3 -0.11 0.11 0.15 -0.04 2.79 2.90 2khnA15 ASN 79 HD21 -0.24 -0.04 -0.03 -0.04 7.03 6.68 2khnA15 ASN 79 HD22 -0.14 0.03 0.02 -0.04 7.74 7.61 2khnA15 ASP 80 H -0.04 -0.06 0.01 -0.55 8.40 7.77 2khnA15 ASP 80 HA -0.02 0.32 0.69 -0.75 4.63 4.87 2khnA15 ASP 80 HB2 0.00 0.04 -0.04 -0.04 2.71 2.67 2khnA15 ASP 80 HB3 0.04 -0.23 0.02 -0.04 2.70 2.49 2khnA15 GLY 81 H -0.04 -0.05 -0.02 -0.55 8.43 7.78 2khnA15 GLY 81 HA2 0.31 0.04 0.23 -0.51 4.01 4.08 2khnA15 GLY 81 HA3 0.16 0.21 0.47 -0.51 4.01 4.34 2khnA15 ARG 82 H 0.26 -0.16 -0.04 -0.55 8.46 7.97 2khnA15 ARG 82 HA 0.14 0.23 0.92 -0.75 4.34 4.88 2khnA15 ARG 82 HB2 0.09 0.04 -0.09 -0.04 1.90 1.90 2khnA15 ARG 82 HB3 0.09 0.17 -0.18 -0.04 1.80 1.83 2khnA15 ARG 82 HG2 0.10 -0.10 0.02 -0.04 1.67 1.64 2khnA15 ARG 82 HG3 0.10 -0.19 0.02 -0.04 1.67 1.56 2khnA15 ARG 82 HD2 0.04 0.13 -0.05 -0.04 3.22 3.30 2khnA15 ARG 82 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 2khnA15 MET 83 H 0.23 -0.09 0.09 -0.55 8.47 8.15 2khnA15 MET 83 HA 0.17 -0.07 0.37 -0.75 4.52 4.23 2khnA15 MET 83 HB2 0.21 -0.00 -0.03 -0.04 2.15 2.29 2khnA15 MET 83 HB3 -0.05 0.19 0.12 -0.04 2.03 2.25 2khnA15 MET 83 HG2 0.07 0.03 -0.09 -0.04 2.63 2.59 2khnA15 MET 83 HG3 0.18 -0.09 -0.14 -0.04 2.56 2.47 2khnA15 MET 83 HE3 0.34 0.00 -0.08 -0.04 2.10 2.31 2khnA15 ASP 84 H 0.07 -0.02 0.05 -0.55 8.40 7.95 2khnA15 ASP 84 HA 0.03 0.34 0.60 -0.75 4.63 4.86 2khnA15 ASP 84 HB2 0.04 0.06 0.09 -0.04 2.71 2.85 2khnA15 ASP 84 HB3 0.01 -0.16 0.11 -0.04 2.70 2.63 2khnA15 GLN 85 H -0.05 0.24 0.17 -0.55 8.47 8.29 2khnA15 GLN 85 HA -0.37 0.14 0.37 -0.75 4.36 3.74 2khnA15 GLN 85 HB2 -0.13 0.09 0.06 -0.04 2.15 2.13 2khnA15 GLN 85 HB3 -0.53 0.05 0.12 -0.04 2.02 1.62 2khnA15 GLN 85 HG2 -0.01 -0.21 0.13 -0.04 2.40 2.27 2khnA15 GLN 85 HG3 0.05 0.09 -0.02 -0.04 2.39 2.46 2khnA15 GLN 85 HE21 0.10 -0.19 0.17 -0.04 6.97 7.02 2khnA15 GLN 85 HE22 0.28 0.10 0.10 -0.04 7.69 8.13 2khnA15 VAL 86 H -0.03 -0.04 -0.31 -0.55 8.24 7.31 2khnA15 VAL 86 HA -0.07 0.22 0.56 -0.75 4.13 4.08 2khnA15 VAL 86 HB -0.00 -0.16 0.08 -0.04 2.12 2.00 2khnA15 VAL 86 HG13 -0.02 0.05 -0.06 -0.04 0.97 0.90 2khnA15 VAL 86 HG23 -0.02 0.01 0.03 -0.04 0.95 0.94 2khnA15 GLU 87 H 0.03 -0.05 -0.14 -0.55 8.60 7.90 2khnA15 GLU 87 HA 0.05 0.23 0.35 -0.75 4.29 4.16 2khnA15 GLU 87 HB2 0.11 -0.09 0.09 -0.04 2.09 2.17 2khnA15 GLU 87 HB3 0.15 0.05 -0.11 -0.04 1.99 2.03 2khnA15 GLU 87 HG2 0.10 -0.10 0.03 -0.04 2.34 2.34 2khnA15 GLU 87 HG3 0.06 0.22 -0.03 -0.04 2.34 2.55 2khnA15 PHE 88 H 0.11 0.62 -0.20 -0.55 8.34 8.32 2khnA15 PHE 88 HA -0.01 0.02 0.32 -0.75 4.62 4.20 2khnA15 PHE 88 HB2 -0.19 0.06 -0.07 -0.04 3.15 2.91 2khnA15 PHE 88 HB3 -0.29 0.03 -0.02 -0.04 3.06 2.75 2khnA15 PHE 88 HD2 -0.14 0.01 -0.12 -0.04 7.28 6.99 2khnA15 PHE 88 HE2 -0.53 0.01 -0.16 -0.04 7.38 6.65 2khnA15 PHE 88 HZ -0.69 0.10 -0.17 -0.04 7.32 6.51 2khnA15 SER 89 H 0.00 0.24 -0.73 -0.55 8.46 7.43 2khnA15 SER 89 HA -0.03 -0.01 0.31 -0.75 4.49 4.01 2khnA15 SER 89 HB2 -0.18 0.13 0.21 -0.04 3.95 4.07 2khnA15 SER 89 HB3 -0.09 0.18 0.14 -0.04 3.93 4.12 2khnA15 ILE 90 H -0.04 0.29 -0.35 -0.55 8.25 7.61 2khnA15 ILE 90 HA -0.03 0.19 0.76 -0.75 4.18 4.35 2khnA15 ILE 90 HB -0.00 0.03 0.00 -0.04 1.89 1.88 2khnA15 ILE 90 HG12 0.04 -0.04 -0.10 -0.04 1.49 1.36 2khnA15 ILE 90 HG13 0.02 0.02 0.01 -0.04 1.21 1.22 2khnA15 ILE 90 HG23 0.03 0.03 0.04 -0.04 0.93 0.99 2khnA15 ILE 90 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 2khnA15 ALA 91 H -0.06 0.38 -0.04 -0.55 8.40 8.13 2khnA15 ALA 91 HA 0.03 0.12 0.42 -0.75 4.34 4.16 2khnA15 ALA 91 HB3 0.14 -0.01 0.00 -0.04 1.41 1.50 2khnA15 MET 92 H -0.34 0.50 -0.21 -0.55 8.47 7.87 2khnA15 MET 92 HA -0.39 0.03 0.31 -0.75 4.52 3.72 2khnA15 MET 92 HB2 -0.32 -0.03 -0.01 -0.04 2.15 1.75 2khnA15 MET 92 HB3 -1.07 0.12 0.07 -0.04 2.03 1.11 2khnA15 MET 92 HG2 -0.22 0.20 -0.08 -0.04 2.63 2.48 2khnA15 MET 92 HG3 -0.14 -0.04 -0.16 -0.04 2.56 2.18 2khnA15 MET 92 HE3 0.01 0.05 0.01 -0.04 2.10 2.13 2khnA15 LYS 93 H -0.13 0.27 -0.40 -0.55 8.42 7.60 2khnA15 LYS 93 HA -0.09 0.10 0.58 -0.75 4.32 4.15 2khnA15 LYS 93 HB2 -0.14 0.00 0.09 -0.04 1.87 1.78 2khnA15 LYS 93 HB3 -0.09 -0.01 0.03 -0.04 1.79 1.68 2khnA15 LYS 93 HG2 -0.07 0.06 0.01 -0.04 1.46 1.42 2khnA15 LYS 93 HG3 -0.08 0.03 -0.13 -0.04 1.46 1.24 2khnA15 LYS 93 HD2 -0.06 -0.09 0.04 -0.04 1.69 1.54 2khnA15 LYS 93 HD3 -0.04 0.05 0.01 -0.04 1.68 1.66 2khnA15 LYS 93 HE2 -0.19 -0.01 0.01 -0.04 2.99 2.75 2khnA15 LYS 93 HE3 -0.18 -0.13 0.04 -0.04 2.99 2.67 2khnA15 LEU 94 H -0.07 0.20 -0.40 -0.55 8.37 7.56 2khnA15 LEU 94 HA -0.04 0.09 0.54 -0.75 4.35 4.18 2khnA15 LEU 94 HB2 0.02 0.03 0.19 -0.04 1.64 1.84 2khnA15 LEU 94 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.58 2khnA15 LEU 94 HG 0.10 -0.01 -0.00 -0.04 1.64 1.68 2khnA15 LEU 94 HD13 0.11 0.03 -0.05 -0.04 0.93 0.97 2khnA15 LEU 94 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 2khnA15 ILE 95 H -0.09 0.51 -0.11 -0.55 8.25 8.01 2khnA15 ILE 95 HA -0.11 0.06 0.44 -0.75 4.18 3.82 2khnA15 ILE 95 HB -0.03 0.15 0.09 -0.04 1.89 2.06 2khnA15 ILE 95 HG12 -0.21 0.16 0.04 -0.04 1.49 1.44 2khnA15 ILE 95 HG13 -0.21 -0.03 -0.04 -0.04 1.21 0.89 2khnA15 ILE 95 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 2khnA15 ILE 95 HD13 -0.84 -0.01 -0.02 -0.04 0.88 -0.03 2khnA15 LYS 96 H -0.06 0.24 -0.39 -0.55 8.42 7.65 2khnA15 LYS 96 HA -0.04 0.07 0.31 -0.75 4.32 3.91 2khnA15 LYS 96 HB2 -0.05 0.09 0.15 -0.04 1.87 2.01 2khnA15 LYS 96 HB3 -0.09 0.14 0.15 -0.04 1.79 1.95 2khnA15 LYS 96 HG2 -0.04 0.00 0.03 -0.04 1.46 1.41 2khnA15 LYS 96 HG3 -0.04 -0.04 -0.00 -0.04 1.46 1.34 2khnA15 LYS 96 HD2 -0.12 0.01 -0.07 -0.04 1.69 1.48 2khnA15 LYS 96 HD3 -0.07 0.01 -0.38 -0.04 1.68 1.19 2khnA15 LYS 96 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 2khnA15 LYS 96 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 2khnA15 LEU 97 H -0.09 0.50 -0.19 -0.55 8.37 8.04 2khnA15 LEU 97 HA -0.00 0.06 0.48 -0.75 4.35 4.13 2khnA15 LEU 97 HB2 -0.22 -0.08 0.04 -0.04 1.64 1.34 2khnA15 LEU 97 HB3 -0.34 -0.00 0.08 -0.04 1.64 1.34 2khnA15 LEU 97 HG -0.09 0.11 0.26 -0.04 1.64 1.88 2khnA15 LEU 97 HD13 0.08 -0.01 -0.26 -0.04 0.93 0.70 2khnA15 LEU 97 HD23 -0.42 -0.02 -0.06 -0.04 0.89 0.35 2khnA15 LYS 98 H -0.00 0.42 -0.37 -0.55 8.42 7.92 2khnA15 LYS 98 HA 0.07 0.16 0.54 -0.75 4.32 4.34 2khnA15 LYS 98 HB2 0.03 0.08 0.10 -0.04 1.87 2.04 2khnA15 LYS 98 HB3 -0.02 0.05 0.15 -0.04 1.79 1.94 2khnA15 LYS 98 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 2khnA15 LYS 98 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.26 2khnA15 LYS 98 HD2 0.04 -0.11 0.03 -0.04 1.69 1.61 2khnA15 LYS 98 HD3 0.05 0.09 0.13 -0.04 1.68 1.91 2khnA15 LYS 98 HE2 0.08 0.02 0.01 -0.04 2.99 3.05 2khnA15 LYS 98 HE3 0.07 -0.00 0.02 -0.04 2.99 3.04 2khnA15 LEU 99 H -0.01 0.58 -0.14 -0.55 8.37 8.25 2khnA15 LEU 99 HA -0.03 0.05 0.48 -0.75 4.35 4.10 2khnA15 LEU 99 HB2 -0.03 0.14 0.12 -0.04 1.64 1.84 2khnA15 LEU 99 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 2khnA15 LEU 99 HG -0.07 0.09 0.05 -0.04 1.64 1.68 2khnA15 LEU 99 HD13 -0.08 -0.04 -0.01 -0.04 0.93 0.77 2khnA15 LEU 99 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.77 2khnA15 GLN 100 H 0.06 0.13 -0.72 -0.55 8.47 7.40 2khnA15 GLN 100 HA 0.01 0.12 0.69 -0.75 4.36 4.42 2khnA15 GLN 100 HB2 0.38 0.07 0.10 -0.04 2.15 2.66 2khnA15 GLN 100 HB3 0.17 -0.08 0.11 -0.04 2.02 2.19 2khnA15 GLN 100 HG2 0.05 0.43 0.14 -0.04 2.40 2.98 2khnA15 GLN 100 HG3 0.08 -0.11 0.00 -0.04 2.39 2.32 2khnA15 GLN 100 HE21 -0.01 0.12 -0.02 -0.04 6.97 7.02 2khnA15 GLN 100 HE22 -0.01 -0.04 -0.07 -0.04 7.69 7.54 2khnA15 GLY 101 H 0.03 0.21 -0.33 -0.55 8.43 7.80 2khnA15 GLY 101 HA2 -0.03 0.06 0.27 -0.51 4.01 3.79 2khnA15 GLY 101 HA3 -0.12 0.09 0.69 -0.51 4.01 4.16 2khnA15 TYR 102 H 0.16 0.50 0.16 -0.55 8.29 8.56 2khnA15 TYR 102 HA 0.05 0.11 0.67 -0.75 4.56 4.63 2khnA15 TYR 102 HB2 -0.00 -0.00 -0.08 -0.04 3.06 2.94 2khnA15 TYR 102 HB3 0.11 -0.03 0.01 -0.04 2.98 3.02 2khnA15 TYR 102 HD2 0.03 0.11 0.04 -0.04 7.15 7.29 2khnA15 TYR 102 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 2khnA15 GLN 103 H 0.28 0.18 0.17 -0.55 8.47 8.55 2khnA15 GLN 103 HA 0.14 0.19 0.88 -0.75 4.36 4.81 2khnA15 GLN 103 HB2 0.07 0.08 -0.20 -0.04 2.15 2.07 2khnA15 GLN 103 HB3 0.09 -0.04 0.02 -0.04 2.02 2.05 2khnA15 GLN 103 HG2 0.07 0.01 -0.25 -0.04 2.40 2.20 2khnA15 GLN 103 HG3 0.06 0.03 -0.03 -0.04 2.39 2.41 2khnA15 GLN 103 HE21 0.04 0.03 -0.06 -0.04 6.97 6.94 2khnA15 GLN 103 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 2khnA15 LEU 104 H 0.12 0.30 0.14 -0.55 8.37 8.39 2khnA15 LEU 104 HA 0.05 0.09 0.46 -0.75 4.35 4.19 2khnA15 LEU 104 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 2khnA15 LEU 104 HB3 0.26 0.03 -0.06 -0.04 1.64 1.83 2khnA15 LEU 104 HG 0.12 0.12 -0.14 -0.04 1.64 1.70 2khnA15 LEU 104 HD13 0.26 -0.00 -0.06 -0.04 0.93 1.09 2khnA15 LEU 104 HD23 0.22 -0.04 -0.13 -0.04 0.89 0.90 2khnA15 PRO 105 HA 0.02 0.12 0.40 -0.51 4.44 4.47 2khnA15 PRO 105 HB2 -0.01 -0.12 0.09 -0.04 2.28 2.19 2khnA15 PRO 105 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 2khnA15 PRO 105 HG2 -0.04 0.06 0.06 -0.04 2.03 2.07 2khnA15 PRO 105 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2khnA15 PRO 105 HD2 -0.05 0.23 0.12 -0.04 3.68 3.94 2khnA15 PRO 105 HD3 -0.03 0.13 0.19 -0.04 3.65 3.91 2khnA15 SER 106 H 0.00 0.11 0.11 -0.55 8.46 8.14 2khnA15 SER 106 HA 0.01 0.19 0.30 -0.75 4.49 4.24 2khnA15 SER 106 HB2 -0.01 0.06 0.12 -0.04 3.95 4.08 2khnA15 SER 106 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 2khnA15 ALA 107 H -0.01 -0.06 -0.70 -0.55 8.40 7.09 2khnA15 ALA 107 HA -0.02 0.16 0.85 -0.75 4.34 4.58 2khnA15 ALA 107 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.36 2khnA15 LEU 108 H -0.00 0.22 0.01 -0.55 8.37 8.05 2khnA15 LEU 108 HA 0.02 0.10 0.39 -0.75 4.35 4.11 2khnA15 LEU 108 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 2khnA15 LEU 108 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 2khnA15 LEU 108 HG 0.05 0.00 -0.02 -0.04 1.64 1.63 2khnA15 LEU 108 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 2khnA15 LEU 108 HD23 0.04 0.06 -0.02 -0.04 0.89 0.93 2khnA15 PRO 109 HA -0.09 0.13 0.33 -0.51 4.44 4.30 2khnA15 PRO 109 HB2 0.06 -0.16 0.07 -0.04 2.28 2.20 2khnA15 PRO 109 HB3 -0.14 0.03 0.16 -0.04 2.02 2.03 2khnA15 PRO 109 HG2 0.23 0.07 0.10 -0.04 2.03 2.38 2khnA15 PRO 109 HG3 -0.26 0.09 0.12 -0.04 2.03 1.93 2khnA15 PRO 109 HD2 0.10 0.06 0.16 -0.04 3.68 3.96 2khnA15 PRO 109 HD3 0.04 0.19 0.23 -0.04 3.65 4.08 2khnA15 PRO 110 HA -0.00 0.18 0.47 -0.51 4.44 4.58 2khnA15 PRO 110 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 2khnA15 PRO 110 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 2khnA15 PRO 110 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 2khnA15 PRO 110 HG3 -0.04 0.10 0.09 -0.04 2.03 2.14 2khnA15 PRO 110 HD2 -0.05 0.03 0.24 -0.04 3.68 3.85 2khnA15 PRO 110 HD3 -0.07 0.20 0.25 -0.04 3.65 3.98 2khnA15 VAL 111 H 0.01 0.16 -0.07 -0.55 8.24 7.79 2khnA15 VAL 111 HA 0.02 0.10 0.45 -0.75 4.13 3.95 2khnA15 VAL 111 HB 0.09 0.28 0.02 -0.04 2.12 2.46 2khnA15 VAL 111 HG13 0.05 -0.04 0.01 -0.04 0.97 0.95 2khnA15 VAL 111 HG23 0.01 -0.01 0.01 -0.04 0.95 0.93 2khnA15 MET 112 H 0.06 0.07 -0.42 -0.55 8.47 7.63 2khnA15 MET 112 HA 0.06 0.07 0.45 -0.75 4.52 4.35 2khnA15 MET 112 HB2 0.09 0.09 0.02 -0.04 2.15 2.30 2khnA15 MET 112 HB3 0.08 0.00 -0.06 -0.04 2.03 2.00 2khnA15 MET 112 HG2 0.16 0.05 -0.26 -0.04 2.63 2.53 2khnA15 MET 112 HG3 0.22 -0.03 0.00 -0.04 2.56 2.72 2khnA15 MET 112 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.08 2khnA15 LYS 113 H 0.03 0.24 -0.17 -0.55 8.42 7.96 2khnA15 LYS 113 HA 0.01 0.05 0.55 -0.75 4.32 4.18 2khnA15 LYS 113 HB2 0.01 -0.06 0.06 -0.04 1.87 1.83 2khnA15 LYS 113 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 2khnA15 LYS 113 HG2 0.01 0.08 0.16 -0.04 1.46 1.67 2khnA15 LYS 113 HG3 0.01 0.31 0.02 -0.04 1.46 1.76 2khnA15 LYS 113 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 2khnA15 LYS 113 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2khnA15 LYS 113 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 2khnA15 LYS 113 HE3 -0.00 0.09 -0.06 -0.04 2.99 2.98 2khnA15 GLN 114 H 0.02 0.03 -0.57 -0.55 8.47 7.40 2khnA15 GLN 114 HA 0.01 0.02 0.24 -0.75 4.36 3.88 2khnA15 GLN 114 HB2 0.01 0.18 -0.03 -0.04 2.15 2.26 2khnA15 GLN 114 HB3 0.01 -0.18 0.14 -0.04 2.02 1.95 2khnA15 GLN 114 HG2 0.02 0.05 -0.03 -0.04 2.40 2.40 2khnA15 GLN 114 HG3 0.02 0.12 -0.49 -0.04 2.39 2.00 2khnA15 GLN 114 HE21 0.02 -0.03 0.06 -0.04 6.97 6.98 2khnA15 GLN 114 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 2khnA15 GLN 115 H 0.01 0.08 0.08 -0.55 8.47 8.09 2khnA15 GLN 115 HA 0.00 0.26 0.97 -0.75 4.36 4.83 2khnA15 GLN 115 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 2khnA15 GLN 115 HB3 0.00 -0.06 0.18 -0.04 2.02 2.10 2khnA15 GLN 115 HG2 0.00 0.13 -0.12 -0.04 2.40 2.37 2khnA15 GLN 115 HG3 0.00 0.02 0.06 -0.04 2.39 2.42 2khnA15 GLN 115 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2khnA15 GLN 115 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 2khnA15 PRO 116 HA 0.00 0.05 0.41 -0.51 4.44 4.40 2khnA15 PRO 116 HB2 -0.00 -0.01 -0.12 -0.04 2.28 2.10 2khnA15 PRO 116 HB3 -0.00 0.07 0.05 -0.04 2.02 2.09 2khnA15 PRO 116 HG2 -0.00 -0.04 -0.02 -0.04 2.03 1.93 2khnA15 PRO 116 HG3 -0.00 0.05 0.00 -0.04 2.03 2.04 2khnA15 PRO 116 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2khnA15 PRO 116 HD3 0.00 0.39 -0.16 -0.04 3.65 3.85 2khnA15 VAL 117 H -0.00 0.13 0.11 -0.55 8.24 7.93 2khnA15 VAL 117 HA 0.00 0.15 0.80 -0.75 4.13 4.32 2khnA15 VAL 117 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 2khnA15 VAL 117 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 2khnA15 VAL 117 HG23 0.00 -0.00 0.15 -0.04 0.95 1.06 2khnA15 ALA 118 H -0.00 0.32 0.02 -0.55 8.40 8.20 2khnA15 ALA 118 HA -0.00 0.18 0.92 -0.75 4.34 4.68 2khnA15 ALA 118 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 2khnA15 ILE 119 H -0.00 0.28 -0.10 -0.55 8.25 7.88 2khnA15 ILE 119 HA -0.00 0.15 0.94 -0.75 4.18 4.52 2khnA15 ILE 119 HB -0.00 0.04 0.16 -0.04 1.89 2.05 2khnA15 ILE 119 HG12 -0.00 0.03 -0.04 -0.04 1.49 1.44 2khnA15 ILE 119 HG13 -0.00 0.09 -0.19 -0.04 1.21 1.07 2khnA15 ILE 119 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 2khnA15 ILE 119 HD13 -0.00 -0.03 -0.24 -0.04 0.88 0.57 2khnA15 SER 120 H -0.00 0.20 -0.13 -0.55 8.46 7.98 2khnA15 SER 120 HA -0.00 0.22 0.73 -0.75 4.49 4.69 2khnA15 SER 120 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.83 2khnA15 SER 120 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.85 2khnA15 SER 121 H -0.00 -0.06 -0.14 -0.55 8.46 7.71 2khnA15 SER 121 HA -0.00 0.21 0.49 -0.75 4.49 4.43 2khnA15 SER 121 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 2khnA15 SER 121 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92