============================================================================= 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 12.364 22.503 -8.350 -99.200 -91.000 HIS 4 0.900 7.255 19.484 -10.075 -99.200 -91.000 HIS 5 0.900 8.698 21.571 -2.141 -99.200 -91.000 HIS 6 0.900 6.471 14.867 -1.465 -99.200 -91.000 HIS 7 0.900 1.851 21.058 -2.520 -99.200 -91.000 HIS 8 0.900 -0.155 20.512 -10.003 -99.200 -91.000 HIS 10 0.900 -5.901 15.758 -12.884 -99.200 -91.000 PHE 14 1.000 3.174 8.372 -16.123 -99.200 -91.000 PHE 18 1.000 9.481 -4.809 -20.194 -99.200 -91.000 TRP 25 1.040 10.878 7.301 -4.298 -99.200 -91.000 TRP6 25 1.020 9.739 6.530 -2.384 -99.200 -91.000 HIS 35 0.900 -3.888 -4.142 -9.506 -99.200 -91.000 PHE 39 1.000 -8.572 -6.382 -4.043 -99.200 -91.000 HIS 40 0.900 -7.317 -14.548 -6.636 -99.200 -91.000 PHE 48 1.000 -14.446 -2.357 -1.313 -99.200 -91.000 PHE 57 1.000 -0.565 -8.034 2.020 -99.200 -91.000 PHE 58 1.000 -1.022 -2.051 4.093 -99.200 -91.000 PHE 59 1.000 0.254 -7.248 13.397 -99.200 -91.000 TRP 72 1.040 -6.017 3.180 5.115 -99.200 -91.000 TRP6 72 1.020 -7.193 3.609 7.113 -99.200 -91.000 PHE 88 1.000 -5.262 -3.595 -1.242 -99.200 -91.000 TYR 102 0.840 13.460 4.940 0.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khnA4 MET 1 HA 0.01 -0.04 0.14 -0.75 4.52 3.88 2khnA4 MET 1 HB2 0.02 -0.02 -0.03 -0.04 2.15 2.08 2khnA4 MET 1 HB3 0.03 -0.07 0.02 -0.04 2.03 1.98 2khnA4 MET 1 HG2 0.04 -0.01 0.01 -0.04 2.63 2.63 2khnA4 MET 1 HG3 0.02 0.03 0.01 -0.04 2.56 2.58 2khnA4 MET 1 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.10 2khnA4 GLY 2 H 0.06 0.14 0.11 -0.55 8.43 8.19 2khnA4 GLY 2 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 2khnA4 GLY 2 HA3 -0.05 0.22 0.74 -0.51 4.01 4.41 2khnA4 HIS 3 H -0.18 0.15 0.10 -0.55 8.41 7.94 2khnA4 HIS 3 HA -0.20 0.05 0.47 -0.75 4.63 4.19 2khnA4 HIS 3 HB2 -0.26 0.01 0.04 -0.04 3.26 3.01 2khnA4 HIS 3 HB3 -0.14 0.00 0.11 -0.04 3.20 3.12 2khnA4 HIS 3 HD2 -0.10 -0.01 0.10 -0.04 6.97 6.92 2khnA4 HIS 3 HE1 -0.09 0.00 0.03 -0.04 7.75 7.64 2khnA4 HIS 4 H -0.18 0.30 0.30 -0.55 8.41 8.28 2khnA4 HIS 4 HA -0.19 0.11 0.64 -0.75 4.63 4.44 2khnA4 HIS 4 HB2 -0.15 0.02 0.07 -0.04 3.26 3.16 2khnA4 HIS 4 HB3 -0.07 -0.02 -0.05 -0.04 3.20 3.01 2khnA4 HIS 4 HD2 -0.15 0.05 -0.53 -0.04 6.97 6.29 2khnA4 HIS 4 HE1 -0.14 -0.02 -0.09 -0.04 7.75 7.46 2khnA4 HIS 5 H -0.03 0.20 0.03 -0.55 8.41 8.06 2khnA4 HIS 5 HA -0.34 0.15 0.32 -0.75 4.63 4.00 2khnA4 HIS 5 HB2 -0.06 -0.01 0.16 -0.04 3.26 3.31 2khnA4 HIS 5 HB3 -0.13 0.06 0.16 -0.04 3.20 3.24 2khnA4 HIS 5 HD2 0.06 0.01 0.01 -0.04 6.97 7.00 2khnA4 HIS 5 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2khnA4 HIS 6 H -0.29 0.57 -0.37 -0.55 8.41 7.77 2khnA4 HIS 6 HA -0.07 0.06 0.25 -0.75 4.63 4.11 2khnA4 HIS 6 HB2 -0.17 0.10 -0.24 -0.04 3.26 2.91 2khnA4 HIS 6 HB3 -0.10 0.09 -0.02 -0.04 3.20 3.13 2khnA4 HIS 6 HD2 -0.07 -0.00 -0.23 -0.04 6.97 6.62 2khnA4 HIS 6 HE1 -0.22 -0.07 -0.05 -0.04 7.75 7.38 2khnA4 HIS 7 H 0.03 -0.15 -0.78 -0.55 8.41 6.96 2khnA4 HIS 7 HA 0.07 0.16 0.39 -0.75 4.63 4.50 2khnA4 HIS 7 HB2 0.15 -0.05 -0.06 -0.04 3.26 3.26 2khnA4 HIS 7 HB3 0.02 -0.22 0.12 -0.04 3.20 3.08 2khnA4 HIS 7 HD2 0.04 0.02 -0.04 -0.04 6.97 6.94 2khnA4 HIS 7 HE1 0.04 -0.04 0.02 -0.04 7.75 7.72 2khnA4 HIS 8 H 0.08 0.07 0.07 -0.55 8.41 8.08 2khnA4 HIS 8 HA 0.07 -0.04 0.36 -0.75 4.63 4.27 2khnA4 HIS 8 HB2 0.03 0.22 0.07 -0.04 3.26 3.54 2khnA4 HIS 8 HB3 0.06 0.06 0.14 -0.04 3.20 3.41 2khnA4 HIS 8 HD2 0.09 -0.07 -0.20 -0.04 6.97 6.74 2khnA4 HIS 8 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2khnA4 SER 9 H 0.07 0.07 -0.01 -0.55 8.46 8.04 2khnA4 SER 9 HA 0.07 0.26 0.47 -0.75 4.49 4.54 2khnA4 SER 9 HB2 0.05 -0.05 0.07 -0.04 3.95 3.98 2khnA4 SER 9 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 2khnA4 HIS 10 H 0.19 0.02 -0.96 -0.55 8.41 7.12 2khnA4 HIS 10 HA 0.03 0.07 0.74 -0.75 4.63 4.72 2khnA4 HIS 10 HB2 0.04 -0.08 0.02 -0.04 3.26 3.21 2khnA4 HIS 10 HB3 0.09 0.02 0.08 -0.04 3.20 3.34 2khnA4 HIS 10 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.89 2khnA4 HIS 10 HE1 0.03 0.02 -0.06 -0.04 7.75 7.69 2khnA4 MET 11 H -0.04 0.19 -0.04 -0.55 8.47 8.03 2khnA4 MET 11 HA -0.05 0.35 0.31 -0.75 4.52 4.37 2khnA4 MET 11 HB2 -0.04 0.17 0.10 -0.04 2.15 2.34 2khnA4 MET 11 HB3 -0.02 -0.05 0.08 -0.04 2.03 1.99 2khnA4 MET 11 HG2 -0.06 -0.03 0.01 -0.04 2.63 2.51 2khnA4 MET 11 HG3 -0.02 -0.09 0.05 -0.04 2.56 2.45 2khnA4 MET 11 HE3 0.00 -0.04 0.06 -0.04 2.10 2.09 2khnA4 ALA 12 H -0.06 0.86 0.17 -0.55 8.40 8.83 2khnA4 ALA 12 HA -0.08 -0.00 0.63 -0.75 4.34 4.14 2khnA4 ALA 12 HB3 -0.06 -0.02 -0.03 -0.04 1.41 1.26 2khnA4 GLN 13 H -0.04 0.08 0.00 -0.55 8.47 7.96 2khnA4 GLN 13 HA -0.19 0.12 0.43 -0.75 4.36 3.97 2khnA4 GLN 13 HB2 -0.05 -0.08 0.13 -0.04 2.15 2.11 2khnA4 GLN 13 HB3 -0.11 0.04 -0.02 -0.04 2.02 1.89 2khnA4 GLN 13 HG2 -0.07 -0.03 -0.00 -0.04 2.40 2.26 2khnA4 GLN 13 HG3 -0.07 -0.09 0.02 -0.04 2.39 2.21 2khnA4 GLN 13 HE21 -0.09 0.05 -0.19 -0.04 6.97 6.69 2khnA4 GLN 13 HE22 -0.11 0.53 -0.04 -0.04 7.69 8.03 2khnA4 PHE 14 H -0.55 0.18 0.21 -0.55 8.34 7.63 2khnA4 PHE 14 HA -0.00 0.18 0.90 -0.75 4.62 4.94 2khnA4 PHE 14 HB2 -0.00 0.04 0.08 -0.04 3.15 3.22 2khnA4 PHE 14 HB3 -0.01 -0.00 0.01 -0.04 3.06 3.02 2khnA4 PHE 14 HD2 -0.01 0.20 -0.15 -0.04 7.28 7.28 2khnA4 PHE 14 HE2 -0.01 -0.11 -0.03 -0.04 7.38 7.18 2khnA4 PHE 14 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2khnA4 PRO 15 HA 0.05 0.02 0.47 -0.51 4.44 4.48 2khnA4 PRO 15 HB2 0.09 0.03 -0.05 -0.04 2.28 2.30 2khnA4 PRO 15 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 2khnA4 PRO 15 HG2 0.11 0.01 0.10 -0.04 2.03 2.21 2khnA4 PRO 15 HG3 0.07 0.02 0.08 -0.04 2.03 2.16 2khnA4 PRO 15 HD2 0.19 0.07 0.24 -0.04 3.68 4.14 2khnA4 PRO 15 HD3 0.10 0.17 0.18 -0.04 3.65 4.05 2khnA4 THR 16 H 0.07 0.12 0.22 -0.55 8.28 8.13 2khnA4 THR 16 HA 0.16 0.19 0.89 -0.75 4.39 4.88 2khnA4 THR 16 HB 0.08 -0.00 0.04 -0.04 4.32 4.39 2khnA4 THR 16 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 2khnA4 PRO 17 HA 0.10 0.13 0.60 -0.51 4.44 4.77 2khnA4 PRO 17 HB2 -0.14 -0.03 0.07 -0.04 2.28 2.14 2khnA4 PRO 17 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 2khnA4 PRO 17 HG2 0.00 0.01 -0.08 -0.04 2.03 1.92 2khnA4 PRO 17 HG3 0.00 0.07 0.03 -0.04 2.03 2.08 2khnA4 PRO 17 HD2 0.08 0.09 0.15 -0.04 3.68 3.96 2khnA4 PRO 17 HD3 0.08 0.22 0.17 -0.04 3.65 4.08 2khnA4 PHE 18 H -0.41 0.22 0.10 -0.55 8.34 7.70 2khnA4 PHE 18 HA 0.02 0.11 0.95 -0.75 4.62 4.94 2khnA4 PHE 18 HB2 0.01 0.02 0.07 -0.04 3.15 3.20 2khnA4 PHE 18 HB3 0.01 -0.05 0.01 -0.04 3.06 3.00 2khnA4 PHE 18 HD2 0.01 0.00 0.01 -0.04 7.28 7.27 2khnA4 PHE 18 HE2 0.01 0.02 0.04 -0.04 7.38 7.42 2khnA4 PHE 18 HZ 0.01 0.02 0.04 -0.04 7.32 7.34 2khnA4 GLY 19 H 0.07 0.16 -0.05 -0.55 8.43 8.06 2khnA4 GLY 19 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 2khnA4 GLY 19 HA3 -0.04 0.18 0.73 -0.51 4.01 4.37 2khnA4 GLY 20 H 0.03 0.23 0.09 -0.55 8.43 8.24 2khnA4 GLY 20 HA2 0.01 0.06 0.49 -0.51 4.01 4.07 2khnA4 GLY 20 HA3 0.02 0.09 0.39 -0.51 4.01 3.99 2khnA4 SER 21 H 0.01 0.20 0.15 -0.55 8.46 8.28 2khnA4 SER 21 HA 0.01 0.26 0.75 -0.75 4.49 4.75 2khnA4 SER 21 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 2khnA4 SER 21 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 2khnA4 LEU 22 H 0.02 -0.02 -0.03 -0.55 8.37 7.78 2khnA4 LEU 22 HA 0.02 0.29 0.89 -0.75 4.35 4.79 2khnA4 LEU 22 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 2khnA4 LEU 22 HB3 0.04 0.03 0.12 -0.04 1.64 1.79 2khnA4 LEU 22 HG 0.02 -0.07 -0.14 -0.04 1.64 1.41 2khnA4 LEU 22 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 2khnA4 LEU 22 HD23 0.03 0.05 0.02 -0.04 0.89 0.95 2khnA4 ASP 23 H 0.02 -0.01 -0.38 -0.55 8.40 7.48 2khnA4 ASP 23 HA 0.05 0.09 0.53 -0.75 4.63 4.54 2khnA4 ASP 23 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 2khnA4 ASP 23 HB3 0.04 0.06 0.05 -0.04 2.70 2.81 2khnA4 THR 24 H -0.02 0.51 -0.13 -0.55 8.28 8.09 2khnA4 THR 24 HA -0.13 0.16 0.49 -0.75 4.39 4.16 2khnA4 THR 24 HB -0.42 -0.05 0.07 -0.04 4.32 3.88 2khnA4 THR 24 HG23 -0.42 0.01 -0.08 -0.04 1.22 0.69 2khnA4 TRP 25 H 0.02 0.05 0.06 -0.55 7.97 7.55 2khnA4 TRP 25 HA -0.08 0.18 0.47 -0.75 4.62 4.44 2khnA4 TRP 25 HB2 -0.03 -0.05 0.03 -0.04 3.23 3.14 2khnA4 TRP 25 HB3 -0.05 -0.02 -0.02 -0.04 3.23 3.11 2khnA4 TRP 25 HD1 -0.05 -0.01 0.05 -0.04 7.22 7.17 2khnA4 TRP 25 HE1 -0.14 0.01 0.01 -0.04 10.20 10.04 2khnA4 TRP 25 HE3 -0.11 0.03 -0.00 -0.04 7.59 7.46 2khnA4 TRP 25 HZ2 -0.67 -0.01 -0.01 -0.04 7.44 6.71 2khnA4 TRP 25 HZ3 -0.15 0.04 -0.05 -0.04 7.13 6.92 2khnA4 TRP 25 HH2 -0.31 -0.01 -0.07 -0.04 7.19 6.76 2khnA4 ALA 26 H 0.12 -0.13 -0.46 -0.55 8.40 7.37 2khnA4 ALA 26 HA 0.08 0.16 0.33 -0.75 4.34 4.15 2khnA4 ALA 26 HB3 0.07 0.01 -0.06 -0.04 1.41 1.39 2khnA4 ILE 27 H -0.00 0.24 0.10 -0.55 8.25 8.04 2khnA4 ILE 27 HA 0.02 0.08 0.61 -0.75 4.18 4.13 2khnA4 ILE 27 HB -0.06 0.02 0.18 -0.04 1.89 1.99 2khnA4 ILE 27 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.43 2khnA4 ILE 27 HG13 -0.00 0.07 0.09 -0.04 1.21 1.32 2khnA4 ILE 27 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.67 2khnA4 ILE 27 HD13 -0.04 0.00 0.03 -0.04 0.88 0.83 2khnA4 THR 28 H 0.02 0.28 0.16 -0.55 8.28 8.19 2khnA4 THR 28 HA 0.06 0.24 0.48 -0.75 4.39 4.41 2khnA4 THR 28 HB 0.04 -0.21 0.07 -0.04 4.32 4.18 2khnA4 THR 28 HG23 0.09 -0.02 0.17 -0.04 1.22 1.42 2khnA4 VAL 29 H 0.10 0.29 0.11 -0.55 8.24 8.19 2khnA4 VAL 29 HA 0.05 0.14 0.38 -0.75 4.13 3.94 2khnA4 VAL 29 HB -0.00 -0.07 0.08 -0.04 2.12 2.08 2khnA4 VAL 29 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 2khnA4 VAL 29 HG23 0.18 0.07 -0.02 -0.04 0.95 1.14 2khnA4 GLU 30 H 0.02 0.09 -0.20 -0.55 8.60 7.97 2khnA4 GLU 30 HA -0.01 0.09 0.40 -0.75 4.29 4.02 2khnA4 GLU 30 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 2khnA4 GLU 30 HB3 0.00 0.07 0.00 -0.04 1.99 2.02 2khnA4 GLU 30 HG2 -0.03 0.04 0.01 -0.04 2.34 2.31 2khnA4 GLU 30 HG3 -0.02 -0.08 0.05 -0.04 2.34 2.25 2khnA4 GLU 31 H 0.02 0.06 -0.28 -0.55 8.60 7.86 2khnA4 GLU 31 HA 0.03 0.07 0.38 -0.75 4.29 4.02 2khnA4 GLU 31 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 2khnA4 GLU 31 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 2khnA4 GLU 31 HG2 0.01 -0.16 0.06 -0.04 2.34 2.21 2khnA4 GLU 31 HG3 0.01 0.11 0.10 -0.04 2.34 2.51 2khnA4 ARG 32 H 0.04 0.48 -0.36 -0.55 8.46 8.07 2khnA4 ARG 32 HA 0.06 0.08 0.48 -0.75 4.34 4.20 2khnA4 ARG 32 HB2 0.03 0.09 -0.03 -0.04 1.90 1.95 2khnA4 ARG 32 HB3 0.05 0.10 0.15 -0.04 1.80 2.06 2khnA4 ARG 32 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 2khnA4 ARG 32 HG3 0.09 -0.05 -0.17 -0.04 1.67 1.50 2khnA4 ARG 32 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2khnA4 ARG 32 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 2khnA4 ALA 33 H 0.05 0.59 -0.05 -0.55 8.40 8.45 2khnA4 ALA 33 HA 0.04 0.05 0.41 -0.75 4.34 4.09 2khnA4 ALA 33 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2khnA4 LYS 34 H 0.05 0.48 -0.29 -0.55 8.42 8.11 2khnA4 LYS 34 HA 0.02 -0.04 0.28 -0.75 4.32 3.82 2khnA4 LYS 34 HB2 0.04 -0.06 0.06 -0.04 1.87 1.88 2khnA4 LYS 34 HB3 0.03 0.18 0.11 -0.04 1.79 2.08 2khnA4 LYS 34 HG2 0.07 0.37 0.02 -0.04 1.46 1.88 2khnA4 LYS 34 HG3 0.06 -0.07 -0.30 -0.04 1.46 1.11 2khnA4 LYS 34 HD2 0.03 -0.15 0.02 -0.04 1.69 1.55 2khnA4 LYS 34 HD3 0.03 0.03 -0.18 -0.04 1.68 1.53 2khnA4 LYS 34 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 2khnA4 LYS 34 HE3 0.04 -0.08 -0.03 -0.04 2.99 2.88 2khnA4 HIS 35 H 0.17 0.34 -0.60 -0.55 8.41 7.78 2khnA4 HIS 35 HA 0.09 0.06 0.29 -0.75 4.63 4.31 2khnA4 HIS 35 HB2 0.16 -0.03 0.02 -0.04 3.26 3.38 2khnA4 HIS 35 HB3 0.06 0.15 0.13 -0.04 3.20 3.50 2khnA4 HIS 35 HD2 0.01 -0.07 -0.19 -0.04 6.97 6.67 2khnA4 HIS 35 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.66 2khnA4 ASP 36 H -0.46 0.44 -0.26 -0.55 8.40 7.57 2khnA4 ASP 36 HA -0.22 0.04 0.38 -0.75 4.63 4.07 2khnA4 ASP 36 HB2 -0.46 -0.00 0.11 -0.04 2.71 2.32 2khnA4 ASP 36 HB3 -0.20 0.14 0.16 -0.04 2.70 2.76 2khnA4 GLN 37 H -0.04 0.27 -0.10 -0.55 8.47 8.05 2khnA4 GLN 37 HA 0.02 0.04 0.37 -0.75 4.36 4.04 2khnA4 GLN 37 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.17 2khnA4 GLN 37 HB3 0.03 0.10 0.11 -0.04 2.02 2.22 2khnA4 GLN 37 HG2 0.04 0.02 -0.12 -0.04 2.40 2.30 2khnA4 GLN 37 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 2khnA4 GLN 37 HE21 0.05 0.03 -0.08 -0.04 6.97 6.94 2khnA4 GLN 37 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2khnA4 GLN 38 H 0.07 0.64 -0.10 -0.55 8.47 8.54 2khnA4 GLN 38 HA 0.10 0.04 0.34 -0.75 4.36 4.09 2khnA4 GLN 38 HB2 0.04 0.17 0.09 -0.04 2.15 2.41 2khnA4 GLN 38 HB3 -0.17 -0.00 -0.09 -0.04 2.02 1.71 2khnA4 GLN 38 HG2 0.01 0.02 -0.03 -0.04 2.40 2.36 2khnA4 GLN 38 HG3 0.20 -0.01 0.00 -0.04 2.39 2.53 2khnA4 GLN 38 HE21 0.09 -0.05 -0.02 -0.04 6.97 6.95 2khnA4 GLN 38 HE22 0.15 0.04 -0.02 -0.04 7.69 7.82 2khnA4 PHE 39 H 0.27 0.50 -0.26 -0.55 8.34 8.30 2khnA4 PHE 39 HA 0.10 0.00 0.32 -0.75 4.62 4.28 2khnA4 PHE 39 HB2 0.20 0.29 0.15 -0.04 3.15 3.75 2khnA4 PHE 39 HB3 0.06 0.05 0.07 -0.04 3.06 3.20 2khnA4 PHE 39 HD2 0.00 0.04 -0.21 -0.04 7.28 7.07 2khnA4 PHE 39 HE2 -0.26 -0.11 -0.30 -0.04 7.38 6.67 2khnA4 PHE 39 HZ -0.12 -0.14 -0.19 -0.04 7.32 6.83 2khnA4 HIS 40 H 0.29 0.47 -0.29 -0.55 8.41 8.34 2khnA4 HIS 40 HA 0.13 -0.01 0.36 -0.75 4.63 4.36 2khnA4 HIS 40 HB2 0.07 0.13 0.15 -0.04 3.26 3.56 2khnA4 HIS 40 HB3 0.06 0.09 0.11 -0.04 3.20 3.41 2khnA4 HIS 40 HD2 0.03 0.02 -0.14 -0.04 6.97 6.84 2khnA4 HIS 40 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.69 2khnA4 SER 41 H 0.17 0.44 -0.23 -0.55 8.46 8.29 2khnA4 SER 41 HA 0.14 0.03 0.43 -0.75 4.49 4.33 2khnA4 SER 41 HB2 0.12 -0.01 0.10 -0.04 3.95 4.12 2khnA4 SER 41 HB3 0.17 0.10 0.09 -0.04 3.93 4.25 2khnA4 LEU 42 H 0.02 0.28 -0.59 -0.55 8.37 7.53 2khnA4 LEU 42 HA 0.10 0.04 0.28 -0.75 4.35 4.01 2khnA4 LEU 42 HB2 -0.13 0.21 0.08 -0.04 1.64 1.75 2khnA4 LEU 42 HB3 -0.28 0.02 -0.08 -0.04 1.64 1.26 2khnA4 LEU 42 HG 0.12 -0.01 0.05 -0.04 1.64 1.76 2khnA4 LEU 42 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 2khnA4 LEU 42 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 2khnA4 LYS 43 H -0.02 0.19 -0.79 -0.55 8.42 7.24 2khnA4 LYS 43 HA -0.06 0.05 0.32 -0.75 4.32 3.87 2khnA4 LYS 43 HB2 -0.06 0.20 0.32 -0.04 1.87 2.29 2khnA4 LYS 43 HB3 -0.05 -0.08 0.14 -0.04 1.79 1.75 2khnA4 LYS 43 HG2 -0.02 -0.09 -0.00 -0.04 1.46 1.31 2khnA4 LYS 43 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 2khnA4 LYS 43 HD2 0.02 0.18 -0.37 -0.04 1.69 1.47 2khnA4 LYS 43 HD3 -0.00 -0.04 -0.15 -0.04 1.68 1.45 2khnA4 LYS 43 HE2 0.03 -0.01 0.00 -0.04 2.99 2.96 2khnA4 LYS 43 HE3 0.01 -0.10 -0.01 -0.04 2.99 2.85 2khnA4 PRO 44 HA -0.25 0.13 0.42 -0.51 4.44 4.23 2khnA4 PRO 44 HB2 0.14 -0.23 -0.14 -0.04 2.28 2.01 2khnA4 PRO 44 HB3 -0.22 0.08 -0.13 -0.04 2.02 1.71 2khnA4 PRO 44 HG2 -0.06 -0.09 0.02 -0.04 2.03 1.86 2khnA4 PRO 44 HG3 0.07 0.05 -0.07 -0.04 2.03 2.04 2khnA4 PRO 44 HD2 -0.12 0.07 0.22 -0.04 3.68 3.81 2khnA4 PRO 44 HD3 -0.10 0.28 0.15 -0.04 3.65 3.95 2khnA4 ILE 45 H -0.07 0.71 0.29 -0.55 8.25 8.62 2khnA4 ILE 45 HA -0.01 0.14 0.98 -0.75 4.18 4.54 2khnA4 ILE 45 HB -0.02 0.04 0.17 -0.04 1.89 2.04 2khnA4 ILE 45 HG12 -0.04 0.04 -0.08 -0.04 1.49 1.37 2khnA4 ILE 45 HG13 -0.08 0.08 -0.19 -0.04 1.21 0.98 2khnA4 ILE 45 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.81 2khnA4 ILE 45 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 2khnA4 SER 46 H 0.02 0.22 0.10 -0.55 8.46 8.26 2khnA4 SER 46 HA 0.03 0.04 0.29 -0.75 4.49 4.09 2khnA4 SER 46 HB2 0.10 0.23 0.09 -0.04 3.95 4.33 2khnA4 SER 46 HB3 0.04 -0.01 0.16 -0.04 3.93 4.08 2khnA4 GLY 47 H 0.07 0.06 -0.39 -0.55 8.43 7.62 2khnA4 GLY 47 HA2 0.16 0.02 0.16 -0.51 4.01 3.84 2khnA4 GLY 47 HA3 0.06 0.08 0.49 -0.51 4.01 4.12 2khnA4 PHE 48 H 0.22 0.12 -0.33 -0.55 8.34 7.79 2khnA4 PHE 48 HA 0.31 0.04 0.70 -0.75 4.62 4.92 2khnA4 PHE 48 HB2 0.04 0.06 -0.26 -0.04 3.15 2.95 2khnA4 PHE 48 HB3 0.01 0.16 -0.01 -0.04 3.06 3.19 2khnA4 PHE 48 HD2 0.03 -0.06 0.05 -0.04 7.28 7.26 2khnA4 PHE 48 HE2 0.01 -0.09 -0.02 -0.04 7.38 7.25 2khnA4 PHE 48 HZ 0.02 -0.14 -0.05 -0.04 7.32 7.10 2khnA4 ILE 49 H -0.54 0.13 0.12 -0.55 8.25 7.41 2khnA4 ILE 49 HA -0.54 0.19 0.91 -0.75 4.18 3.98 2khnA4 ILE 49 HB -0.66 -0.10 0.16 -0.04 1.89 1.25 2khnA4 ILE 49 HG12 -1.98 0.03 -0.09 -0.04 1.49 -0.59 2khnA4 ILE 49 HG13 -0.66 -0.11 -0.01 -0.04 1.21 0.40 2khnA4 ILE 49 HG23 -1.12 0.03 -0.16 -0.04 0.93 -0.36 2khnA4 ILE 49 HD13 -0.44 0.01 -0.23 -0.04 0.88 0.17 2khnA4 THR 50 H -0.45 0.16 0.21 -0.55 8.28 7.65 2khnA4 THR 50 HA -0.38 0.37 0.63 -0.75 4.39 4.26 2khnA4 THR 50 HB -0.22 -0.15 0.05 -0.04 4.32 3.95 2khnA4 THR 50 HG23 -0.09 -0.05 0.19 -0.04 1.22 1.24 2khnA4 GLY 51 H -0.19 0.24 0.23 -0.55 8.43 8.16 2khnA4 GLY 51 HA2 -0.66 0.10 0.28 -0.51 4.01 3.21 2khnA4 GLY 51 HA3 -0.51 0.15 0.36 -0.51 4.01 3.50 2khnA4 ASP 52 H -0.25 0.12 -0.05 -0.55 8.40 7.67 2khnA4 ASP 52 HA -0.25 0.09 0.40 -0.75 4.63 4.12 2khnA4 ASP 52 HB2 -0.16 -0.02 0.08 -0.04 2.71 2.57 2khnA4 ASP 52 HB3 -0.14 0.07 0.01 -0.04 2.70 2.60 2khnA4 GLN 53 H -0.25 0.05 -0.26 -0.55 8.47 7.46 2khnA4 GLN 53 HA -0.16 0.10 0.42 -0.75 4.36 3.97 2khnA4 GLN 53 HB2 -0.31 -0.11 0.17 -0.04 2.15 1.86 2khnA4 GLN 53 HB3 -0.24 0.15 0.04 -0.04 2.02 1.93 2khnA4 GLN 53 HG2 -0.20 -0.14 0.05 -0.04 2.40 2.07 2khnA4 GLN 53 HG3 -0.23 0.11 0.07 -0.04 2.39 2.30 2khnA4 GLN 53 HE21 -0.14 0.24 0.09 -0.04 6.97 7.12 2khnA4 GLN 53 HE22 -0.09 -0.02 0.06 -0.04 7.69 7.60 2khnA4 ALA 54 H -0.33 0.42 -0.18 -0.55 8.40 7.77 2khnA4 ALA 54 HA -0.33 0.06 0.39 -0.75 4.34 3.71 2khnA4 ALA 54 HB3 -0.34 0.04 0.05 -0.04 1.41 1.11 2khnA4 ARG 55 H -0.41 0.53 -0.08 -0.55 8.46 7.94 2khnA4 ARG 55 HA -0.06 0.02 0.32 -0.75 4.34 3.87 2khnA4 ARG 55 HB2 -0.18 0.08 0.13 -0.04 1.90 1.90 2khnA4 ARG 55 HB3 -0.05 -0.05 -0.00 -0.04 1.80 1.66 2khnA4 ARG 55 HG2 -0.17 -0.05 -0.02 -0.04 1.67 1.39 2khnA4 ARG 55 HG3 -0.47 0.40 0.13 -0.04 1.67 1.69 2khnA4 ARG 55 HD2 -0.30 -0.03 -0.07 -0.04 3.22 2.78 2khnA4 ARG 55 HD3 -0.20 -0.02 -0.02 -0.04 3.22 2.93 2khnA4 ASN 56 H -0.17 0.56 -0.11 -0.55 8.53 8.27 2khnA4 ASN 56 HA 0.00 -0.02 0.36 -0.75 4.76 4.35 2khnA4 ASN 56 HB2 -0.10 0.05 0.14 -0.04 2.88 2.93 2khnA4 ASN 56 HB3 -0.06 0.12 0.15 -0.04 2.79 2.96 2khnA4 ASN 56 HD21 -0.04 0.04 -0.01 -0.04 7.03 6.99 2khnA4 ASN 56 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.65 2khnA4 PHE 57 H -0.04 0.53 -0.25 -0.55 8.34 8.02 2khnA4 PHE 57 HA -0.02 0.04 0.41 -0.75 4.62 4.30 2khnA4 PHE 57 HB2 -0.11 0.06 0.11 -0.04 3.15 3.17 2khnA4 PHE 57 HB3 -0.34 0.09 0.13 -0.04 3.06 2.90 2khnA4 PHE 57 HD2 0.13 0.02 -0.18 -0.04 7.28 7.22 2khnA4 PHE 57 HE2 0.08 -0.00 -0.08 -0.04 7.38 7.34 2khnA4 PHE 57 HZ 0.06 -0.03 -0.05 -0.04 7.32 7.26 2khnA4 PHE 58 H -0.16 0.50 -0.10 -0.55 8.34 8.03 2khnA4 PHE 58 HA 0.09 0.04 0.40 -0.75 4.62 4.40 2khnA4 PHE 58 HB2 0.12 0.06 0.11 -0.04 3.15 3.40 2khnA4 PHE 58 HB3 0.10 -0.05 0.02 -0.04 3.06 3.10 2khnA4 PHE 58 HD2 0.23 -0.06 -0.09 -0.04 7.28 7.32 2khnA4 PHE 58 HE2 0.03 -0.06 -0.14 -0.04 7.38 7.16 2khnA4 PHE 58 HZ -0.05 -0.07 -0.12 -0.04 7.32 7.05 2khnA4 PHE 59 H 0.24 0.62 -0.24 -0.55 8.34 8.41 2khnA4 PHE 59 HA 0.04 0.15 0.49 -0.75 4.62 4.55 2khnA4 PHE 59 HB2 0.02 -0.04 0.05 -0.04 3.15 3.14 2khnA4 PHE 59 HB3 -0.02 0.19 0.16 -0.04 3.06 3.34 2khnA4 PHE 59 HD2 -0.00 0.04 -0.02 -0.04 7.28 7.25 2khnA4 PHE 59 HE2 -0.00 -0.05 -0.01 -0.04 7.38 7.28 2khnA4 PHE 59 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 2khnA4 GLN 60 H 0.02 0.50 -0.20 -0.55 8.47 8.25 2khnA4 GLN 60 HA -0.17 0.02 0.54 -0.75 4.36 4.00 2khnA4 GLN 60 HB2 -0.20 0.14 0.20 -0.04 2.15 2.25 2khnA4 GLN 60 HB3 -0.22 -0.04 0.09 -0.04 2.02 1.81 2khnA4 GLN 60 HG2 -0.06 -0.03 0.03 -0.04 2.40 2.30 2khnA4 GLN 60 HG3 -0.06 -0.05 0.07 -0.04 2.39 2.32 2khnA4 GLN 60 HE21 0.06 -0.11 -0.05 -0.04 6.97 6.84 2khnA4 GLN 60 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.57 2khnA4 SER 61 H -0.09 0.28 -0.80 -0.55 8.46 7.31 2khnA4 SER 61 HA -0.13 0.10 0.64 -0.75 4.49 4.34 2khnA4 SER 61 HB2 0.02 0.17 0.12 -0.04 3.95 4.22 2khnA4 SER 61 HB3 -0.02 -0.07 0.10 -0.04 3.93 3.91 2khnA4 GLY 62 H -0.17 0.32 -0.32 -0.55 8.43 7.71 2khnA4 GLY 62 HA2 -0.18 -0.00 0.25 -0.51 4.01 3.56 2khnA4 GLY 62 HA3 -0.10 0.11 0.57 -0.51 4.01 4.09 2khnA4 LEU 63 H -0.06 0.20 0.00 -0.55 8.37 7.97 2khnA4 LEU 63 HA -0.01 0.22 0.88 -0.75 4.35 4.69 2khnA4 LEU 63 HB2 0.06 0.05 -0.03 -0.04 1.64 1.68 2khnA4 LEU 63 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.54 2khnA4 LEU 63 HG -0.01 0.06 -0.33 -0.04 1.64 1.32 2khnA4 LEU 63 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 2khnA4 LEU 63 HD23 0.01 0.02 -0.11 -0.04 0.89 0.76 2khnA4 PRO 64 HA 0.13 0.14 0.51 -0.51 4.44 4.70 2khnA4 PRO 64 HB2 0.07 -0.05 0.04 -0.04 2.28 2.30 2khnA4 PRO 64 HB3 0.05 0.09 0.10 -0.04 2.02 2.23 2khnA4 PRO 64 HG2 0.05 -0.11 0.04 -0.04 2.03 1.97 2khnA4 PRO 64 HG3 0.03 0.11 0.07 -0.04 2.03 2.20 2khnA4 PRO 64 HD2 0.04 0.10 0.20 -0.04 3.68 3.97 2khnA4 PRO 64 HD3 0.01 0.28 0.20 -0.04 3.65 4.11 2khnA4 GLN 65 H 0.14 0.17 0.15 -0.55 8.47 8.39 2khnA4 GLN 65 HA 0.15 0.07 0.29 -0.75 4.36 4.11 2khnA4 GLN 65 HB2 0.08 0.04 0.15 -0.04 2.15 2.37 2khnA4 GLN 65 HB3 0.08 -0.00 0.02 -0.04 2.02 2.07 2khnA4 GLN 65 HG2 0.11 0.00 0.13 -0.04 2.40 2.61 2khnA4 GLN 65 HG3 0.04 0.03 0.06 -0.04 2.39 2.47 2khnA4 GLN 65 HE21 -0.13 0.03 0.02 -0.04 6.97 6.85 2khnA4 GLN 65 HE22 -0.30 0.01 -0.01 -0.04 7.69 7.35 2khnA4 PRO 66 HA 0.08 0.05 0.36 -0.51 4.44 4.41 2khnA4 PRO 66 HB2 0.05 0.09 -0.05 -0.04 2.28 2.33 2khnA4 PRO 66 HB3 0.05 0.06 0.05 -0.04 2.02 2.13 2khnA4 PRO 66 HG2 0.05 0.08 0.02 -0.04 2.03 2.14 2khnA4 PRO 66 HG3 0.05 0.05 0.05 -0.04 2.03 2.13 2khnA4 PRO 66 HD2 0.07 0.06 -0.14 -0.04 3.68 3.63 2khnA4 PRO 66 HD3 0.07 0.08 0.13 -0.04 3.65 3.89 2khnA4 VAL 67 H 0.08 0.19 -0.43 -0.55 8.24 7.54 2khnA4 VAL 67 HA 0.05 0.12 0.45 -0.75 4.13 4.00 2khnA4 VAL 67 HB 0.06 0.16 0.06 -0.04 2.12 2.36 2khnA4 VAL 67 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 2khnA4 VAL 67 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.94 2khnA4 LEU 68 H 0.13 0.49 -0.16 -0.55 8.37 8.29 2khnA4 LEU 68 HA 0.18 0.06 0.33 -0.75 4.35 4.16 2khnA4 LEU 68 HB2 0.21 0.01 0.12 -0.04 1.64 1.94 2khnA4 LEU 68 HB3 0.36 -0.05 -0.01 -0.04 1.64 1.89 2khnA4 LEU 68 HG 0.20 0.23 -0.55 -0.04 1.64 1.47 2khnA4 LEU 68 HD13 0.31 0.02 -0.11 -0.04 0.93 1.11 2khnA4 LEU 68 HD23 0.24 0.02 -0.34 -0.04 0.89 0.77 2khnA4 ALA 69 H 0.19 0.73 0.01 -0.55 8.40 8.78 2khnA4 ALA 69 HA 0.46 -0.04 0.38 -0.75 4.34 4.39 2khnA4 ALA 69 HB3 0.18 0.02 0.05 -0.04 1.41 1.62 2khnA4 GLN 70 H 0.11 0.38 -0.46 -0.55 8.47 7.95 2khnA4 GLN 70 HA 0.03 -0.01 0.30 -0.75 4.36 3.92 2khnA4 GLN 70 HB2 0.04 0.05 0.11 -0.04 2.15 2.31 2khnA4 GLN 70 HB3 0.04 0.12 0.09 -0.04 2.02 2.23 2khnA4 GLN 70 HG2 0.02 0.06 -0.04 -0.04 2.40 2.41 2khnA4 GLN 70 HG3 0.01 0.05 -0.16 -0.04 2.39 2.26 2khnA4 GLN 70 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 2khnA4 GLN 70 HE22 -0.03 -0.12 -0.19 -0.04 7.69 7.31 2khnA4 ILE 71 H 0.07 0.42 -0.33 -0.55 8.25 7.87 2khnA4 ILE 71 HA -0.02 0.10 0.55 -0.75 4.18 4.05 2khnA4 ILE 71 HB -0.24 0.11 0.17 -0.04 1.89 1.89 2khnA4 ILE 71 HG12 -0.11 -0.06 -0.09 -0.04 1.49 1.19 2khnA4 ILE 71 HG13 -0.06 0.22 0.00 -0.04 1.21 1.33 2khnA4 ILE 71 HG23 -0.52 -0.04 -0.14 -0.04 0.93 0.19 2khnA4 ILE 71 HD13 -0.24 -0.03 -0.12 -0.04 0.88 0.45 2khnA4 TRP 72 H 0.35 0.66 -0.04 -0.55 7.97 8.38 2khnA4 TRP 72 HA 0.20 -0.01 0.36 -0.75 4.62 4.41 2khnA4 TRP 72 HB2 0.32 0.01 0.04 -0.04 3.23 3.56 2khnA4 TRP 72 HB3 0.14 0.10 0.18 -0.04 3.23 3.61 2khnA4 TRP 72 HD1 0.16 -0.03 -0.04 -0.04 7.22 7.27 2khnA4 TRP 72 HE1 0.09 -0.16 -0.28 -0.04 10.20 9.81 2khnA4 TRP 72 HE3 0.08 0.03 0.01 -0.04 7.59 7.66 2khnA4 TRP 72 HZ2 0.04 0.03 -0.04 -0.04 7.44 7.44 2khnA4 TRP 72 HZ3 0.04 0.00 -0.02 -0.04 7.13 7.11 2khnA4 TRP 72 HH2 0.03 0.02 0.01 -0.04 7.19 7.21 2khnA4 ALA 73 H 0.07 0.82 -0.03 -0.55 8.40 8.71 2khnA4 ALA 73 HA -0.51 -0.09 0.22 -0.75 4.34 3.20 2khnA4 ALA 73 HB3 -0.20 0.00 0.05 -0.04 1.41 1.21 2khnA4 LEU 74 H -0.00 0.14 -1.02 -0.55 8.37 6.95 2khnA4 LEU 74 HA -0.05 0.16 0.65 -0.75 4.35 4.35 2khnA4 LEU 74 HB2 -0.01 0.25 0.17 -0.04 1.64 2.02 2khnA4 LEU 74 HB3 -0.02 -0.12 -0.11 -0.04 1.64 1.35 2khnA4 LEU 74 HG -0.05 -0.02 -0.05 -0.04 1.64 1.48 2khnA4 LEU 74 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.78 2khnA4 LEU 74 HD23 -0.09 -0.01 -0.30 -0.04 0.89 0.45 2khnA4 ALA 75 H 0.05 0.45 -0.08 -0.55 8.40 8.28 2khnA4 ALA 75 HA 0.04 0.02 0.25 -0.75 4.34 3.90 2khnA4 ALA 75 HB3 0.15 0.05 0.13 -0.04 1.41 1.70 2khnA4 ASP 76 H 0.05 0.42 -0.05 -0.55 8.40 8.27 2khnA4 ASP 76 HA 0.05 0.09 0.93 -0.75 4.63 4.95 2khnA4 ASP 76 HB2 0.04 -0.20 0.16 -0.04 2.71 2.68 2khnA4 ASP 76 HB3 0.14 -0.03 0.12 -0.04 2.70 2.90 2khnA4 MET 77 H 0.01 0.31 0.13 -0.55 8.47 8.38 2khnA4 MET 77 HA -0.03 0.29 0.34 -0.75 4.52 4.36 2khnA4 MET 77 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 2khnA4 MET 77 HB3 -0.00 0.14 0.14 -0.04 2.03 2.27 2khnA4 MET 77 HG2 0.01 -0.12 0.20 -0.04 2.63 2.69 2khnA4 MET 77 HG3 0.01 -0.02 -0.00 -0.04 2.56 2.50 2khnA4 MET 77 HE3 0.00 0.02 0.08 -0.04 2.10 2.15 2khnA4 ASN 78 H 0.00 -0.03 -0.23 -0.55 8.53 7.73 2khnA4 ASN 78 HA -0.01 0.19 0.63 -0.75 4.76 4.82 2khnA4 ASN 78 HB2 0.01 0.05 0.06 -0.04 2.88 2.95 2khnA4 ASN 78 HB3 0.01 0.02 0.06 -0.04 2.79 2.85 2khnA4 ASN 78 HD21 0.02 0.08 -0.07 -0.04 7.03 7.03 2khnA4 ASN 78 HD22 0.04 -0.12 -0.05 -0.04 7.74 7.56 2khnA4 ASN 79 H -0.05 0.39 -0.72 -0.55 8.53 7.61 2khnA4 ASN 79 HA -0.15 -0.03 0.35 -0.75 4.76 4.18 2khnA4 ASN 79 HB2 -0.14 0.17 -0.02 -0.04 2.88 2.85 2khnA4 ASN 79 HB3 -0.09 0.10 0.20 -0.04 2.79 2.96 2khnA4 ASN 79 HD21 -0.24 -0.05 -0.02 -0.04 7.03 6.67 2khnA4 ASN 79 HD22 -0.13 0.03 0.02 -0.04 7.74 7.63 2khnA4 ASP 80 H 0.02 0.01 0.03 -0.55 8.40 7.90 2khnA4 ASP 80 HA 0.04 0.28 0.49 -0.75 4.63 4.68 2khnA4 ASP 80 HB2 0.07 0.07 0.06 -0.04 2.71 2.87 2khnA4 ASP 80 HB3 0.13 -0.26 0.15 -0.04 2.70 2.68 2khnA4 GLY 81 H 0.10 0.03 -0.09 -0.55 8.43 7.93 2khnA4 GLY 81 HA2 0.41 0.05 0.23 -0.51 4.01 4.20 2khnA4 GLY 81 HA3 0.21 0.25 0.56 -0.51 4.01 4.52 2khnA4 ARG 82 H 0.25 -0.17 -0.41 -0.55 8.46 7.58 2khnA4 ARG 82 HA 0.18 0.15 0.95 -0.75 4.34 4.87 2khnA4 ARG 82 HB2 0.21 -0.10 -0.03 -0.04 1.90 1.93 2khnA4 ARG 82 HB3 0.30 0.09 -0.05 -0.04 1.80 2.10 2khnA4 ARG 82 HG2 0.15 0.01 -0.04 -0.04 1.67 1.75 2khnA4 ARG 82 HG3 0.16 0.04 -0.38 -0.04 1.67 1.45 2khnA4 ARG 82 HD2 0.15 0.00 -0.04 -0.04 3.22 3.29 2khnA4 ARG 82 HD3 0.10 0.03 -0.04 -0.04 3.22 3.27 2khnA4 MET 83 H 0.24 -0.11 0.02 -0.55 8.47 8.08 2khnA4 MET 83 HA 0.24 -0.13 0.39 -0.75 4.52 4.27 2khnA4 MET 83 HB2 0.46 -0.06 -0.19 -0.04 2.15 2.32 2khnA4 MET 83 HB3 0.26 0.29 -0.07 -0.04 2.03 2.47 2khnA4 MET 83 HG2 0.37 0.11 -0.31 -0.04 2.63 2.76 2khnA4 MET 83 HG3 0.32 -0.16 -0.20 -0.04 2.56 2.48 2khnA4 MET 83 HE3 0.57 -0.02 -0.09 -0.04 2.10 2.52 2khnA4 ASP 84 H 0.19 -0.01 0.13 -0.55 8.40 8.17 2khnA4 ASP 84 HA 0.36 0.34 0.76 -0.75 4.63 5.33 2khnA4 ASP 84 HB2 0.13 0.06 0.10 -0.04 2.71 2.96 2khnA4 ASP 84 HB3 0.11 -0.12 0.12 -0.04 2.70 2.77 2khnA4 GLN 85 H 0.12 0.24 0.17 -0.55 8.47 8.45 2khnA4 GLN 85 HA 0.27 0.14 0.26 -0.75 4.36 4.26 2khnA4 GLN 85 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.19 2khnA4 GLN 85 HB3 -0.05 0.07 0.03 -0.04 2.02 2.02 2khnA4 GLN 85 HG2 -0.35 0.07 0.03 -0.04 2.40 2.11 2khnA4 GLN 85 HG3 -0.51 0.02 -0.00 -0.04 2.39 1.85 2khnA4 GLN 85 HE21 0.04 0.03 0.11 -0.04 6.97 7.11 2khnA4 GLN 85 HE22 -0.06 0.00 0.08 -0.04 7.69 7.67 2khnA4 VAL 86 H 0.07 0.00 -0.27 -0.55 8.24 7.49 2khnA4 VAL 86 HA -0.05 0.19 0.48 -0.75 4.13 4.00 2khnA4 VAL 86 HB 0.04 -0.13 0.12 -0.04 2.12 2.10 2khnA4 VAL 86 HG13 -0.01 0.05 -0.06 -0.04 0.97 0.90 2khnA4 VAL 86 HG23 -0.01 0.02 0.05 -0.04 0.95 0.96 2khnA4 GLU 87 H 0.11 0.00 -0.07 -0.55 8.60 8.10 2khnA4 GLU 87 HA 0.08 0.22 0.41 -0.75 4.29 4.25 2khnA4 GLU 87 HB2 0.21 -0.02 -0.02 -0.04 2.09 2.22 2khnA4 GLU 87 HB3 0.15 0.08 -0.26 -0.04 1.99 1.92 2khnA4 GLU 87 HG2 0.10 -0.09 0.11 -0.04 2.34 2.42 2khnA4 GLU 87 HG3 0.07 0.13 0.08 -0.04 2.34 2.59 2khnA4 PHE 88 H 0.30 0.37 -0.43 -0.55 8.34 8.03 2khnA4 PHE 88 HA 0.16 0.04 0.35 -0.75 4.62 4.42 2khnA4 PHE 88 HB2 0.19 0.14 -0.13 -0.04 3.15 3.30 2khnA4 PHE 88 HB3 0.22 0.06 -0.04 -0.04 3.06 3.25 2khnA4 PHE 88 HD2 0.23 0.01 -0.12 -0.04 7.28 7.35 2khnA4 PHE 88 HE2 -0.19 -0.01 -0.11 -0.04 7.38 7.03 2khnA4 PHE 88 HZ -0.44 0.06 -0.11 -0.04 7.32 6.79 2khnA4 SER 89 H 0.13 0.30 -0.48 -0.55 8.46 7.87 2khnA4 SER 89 HA 0.09 0.02 0.46 -0.75 4.49 4.31 2khnA4 SER 89 HB2 -0.06 0.17 0.25 -0.04 3.95 4.27 2khnA4 SER 89 HB3 -0.06 0.01 0.08 -0.04 3.93 3.92 2khnA4 ILE 90 H 0.03 0.33 -0.10 -0.55 8.25 7.95 2khnA4 ILE 90 HA 0.01 0.09 0.36 -0.75 4.18 3.88 2khnA4 ILE 90 HB 0.00 0.05 0.09 -0.04 1.89 1.99 2khnA4 ILE 90 HG12 0.02 -0.03 -0.11 -0.04 1.49 1.33 2khnA4 ILE 90 HG13 0.02 -0.01 0.04 -0.04 1.21 1.21 2khnA4 ILE 90 HG23 0.04 0.01 0.10 -0.04 0.93 1.05 2khnA4 ILE 90 HD13 0.00 0.04 -0.09 -0.04 0.88 0.78 2khnA4 ALA 91 H 0.02 0.34 -0.37 -0.55 8.40 7.84 2khnA4 ALA 91 HA -0.02 0.08 0.41 -0.75 4.34 4.05 2khnA4 ALA 91 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 2khnA4 MET 92 H -0.09 0.38 -0.42 -0.55 8.47 7.79 2khnA4 MET 92 HA -0.03 0.03 0.29 -0.75 4.52 4.05 2khnA4 MET 92 HB2 -0.03 0.23 0.11 -0.04 2.15 2.42 2khnA4 MET 92 HB3 -0.01 -0.07 0.01 -0.04 2.03 1.92 2khnA4 MET 92 HG2 -0.49 0.18 0.04 -0.04 2.63 2.32 2khnA4 MET 92 HG3 -0.14 -0.07 -0.03 -0.04 2.56 2.28 2khnA4 MET 92 HE3 -1.10 -0.01 -0.13 -0.04 2.10 0.82 2khnA4 LYS 93 H -0.01 0.29 -0.59 -0.55 8.42 7.56 2khnA4 LYS 93 HA 0.00 0.12 0.83 -0.75 4.32 4.52 2khnA4 LYS 93 HB2 0.02 0.02 0.04 -0.04 1.87 1.90 2khnA4 LYS 93 HB3 0.03 0.15 0.08 -0.04 1.79 2.01 2khnA4 LYS 93 HG2 0.01 -0.03 -0.13 -0.04 1.46 1.26 2khnA4 LYS 93 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 2khnA4 LYS 93 HD2 0.02 -0.12 -0.06 -0.04 1.69 1.49 2khnA4 LYS 93 HD3 0.06 0.05 -0.10 -0.04 1.68 1.65 2khnA4 LYS 93 HE2 0.03 0.10 -0.73 -0.04 2.99 2.35 2khnA4 LYS 93 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2khnA4 LEU 94 H -0.01 0.36 -0.09 -0.55 8.37 8.08 2khnA4 LEU 94 HA 0.07 0.00 0.31 -0.75 4.35 3.98 2khnA4 LEU 94 HB2 -0.04 0.10 0.21 -0.04 1.64 1.87 2khnA4 LEU 94 HB3 -0.07 0.01 -0.06 -0.04 1.64 1.47 2khnA4 LEU 94 HG 0.09 -0.05 -0.02 -0.04 1.64 1.62 2khnA4 LEU 94 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.94 2khnA4 LEU 94 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2khnA4 ILE 95 H -0.06 0.33 -0.40 -0.55 8.25 7.56 2khnA4 ILE 95 HA -0.07 0.05 0.30 -0.75 4.18 3.71 2khnA4 ILE 95 HB 0.04 0.07 -0.03 -0.04 1.89 1.93 2khnA4 ILE 95 HG12 -0.30 -0.04 -0.02 -0.04 1.49 1.09 2khnA4 ILE 95 HG13 -0.14 0.23 0.05 -0.04 1.21 1.31 2khnA4 ILE 95 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 2khnA4 ILE 95 HD13 0.36 0.00 -0.07 -0.04 0.88 1.13 2khnA4 LYS 96 H -0.01 0.31 -0.39 -0.55 8.42 7.78 2khnA4 LYS 96 HA -0.00 0.06 0.37 -0.75 4.32 4.00 2khnA4 LYS 96 HB2 -0.02 0.23 0.17 -0.04 1.87 2.20 2khnA4 LYS 96 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 2khnA4 LYS 96 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 2khnA4 LYS 96 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.42 2khnA4 LYS 96 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2khnA4 LYS 96 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2khnA4 LYS 96 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 2khnA4 LYS 96 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 2khnA4 LEU 97 H -0.03 0.36 -0.16 -0.55 8.37 7.99 2khnA4 LEU 97 HA 0.02 0.03 0.42 -0.75 4.35 4.07 2khnA4 LEU 97 HB2 -0.02 0.12 0.07 -0.04 1.64 1.77 2khnA4 LEU 97 HB3 -0.22 -0.09 -0.06 -0.04 1.64 1.24 2khnA4 LEU 97 HG -1.28 -0.05 -0.07 -0.04 1.64 0.20 2khnA4 LEU 97 HD13 -0.73 -0.01 -0.09 -0.04 0.93 0.05 2khnA4 LEU 97 HD23 -0.17 0.01 -0.07 -0.04 0.89 0.62 2khnA4 LYS 98 H 0.04 0.61 -0.21 -0.55 8.42 8.31 2khnA4 LYS 98 HA 0.11 0.32 0.32 -0.75 4.32 4.32 2khnA4 LYS 98 HB2 0.01 0.17 0.06 -0.04 1.87 2.07 2khnA4 LYS 98 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 2khnA4 LYS 98 HG2 0.01 -0.08 -0.06 -0.04 1.46 1.28 2khnA4 LYS 98 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 2khnA4 LYS 98 HD2 0.09 -0.03 -0.10 -0.04 1.69 1.60 2khnA4 LYS 98 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.52 2khnA4 LYS 98 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 2khnA4 LYS 98 HE3 0.04 -0.09 0.08 -0.04 2.99 2.98 2khnA4 LEU 99 H 0.01 0.54 -0.14 -0.55 8.37 8.24 2khnA4 LEU 99 HA -0.00 0.04 0.34 -0.75 4.35 3.97 2khnA4 LEU 99 HB2 -0.00 0.08 0.14 -0.04 1.64 1.82 2khnA4 LEU 99 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 2khnA4 LEU 99 HG -0.00 0.02 0.05 -0.04 1.64 1.66 2khnA4 LEU 99 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2khnA4 LEU 99 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 2khnA4 GLN 100 H 0.02 0.26 -0.52 -0.55 8.47 7.69 2khnA4 GLN 100 HA -0.04 0.11 0.58 -0.75 4.36 4.26 2khnA4 GLN 100 HB2 -0.04 -0.09 0.16 -0.04 2.15 2.13 2khnA4 GLN 100 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2khnA4 GLN 100 HG2 0.06 0.19 0.23 -0.04 2.40 2.84 2khnA4 GLN 100 HG3 0.02 -0.06 -0.12 -0.04 2.39 2.18 2khnA4 GLN 100 HE21 -0.03 0.28 -0.30 -0.04 6.97 6.88 2khnA4 GLN 100 HE22 -0.06 -0.08 -0.10 -0.04 7.69 7.40 2khnA4 GLY 101 H -0.02 0.40 -0.33 -0.55 8.43 7.93 2khnA4 GLY 101 HA2 -0.08 -0.01 0.22 -0.51 4.01 3.63 2khnA4 GLY 101 HA3 -0.21 0.12 0.94 -0.51 4.01 4.34 2khnA4 TYR 102 H 0.04 0.46 0.16 -0.55 8.29 8.39 2khnA4 TYR 102 HA 0.08 0.04 0.69 -0.75 4.56 4.61 2khnA4 TYR 102 HB2 0.08 0.08 -0.27 -0.04 3.06 2.90 2khnA4 TYR 102 HB3 0.27 -0.13 -0.02 -0.04 2.98 3.06 2khnA4 TYR 102 HD2 0.06 0.07 0.04 -0.04 7.15 7.27 2khnA4 TYR 102 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2khnA4 GLN 103 H 0.24 -0.12 0.18 -0.55 8.47 8.23 2khnA4 GLN 103 HA 0.10 0.20 0.75 -0.75 4.36 4.65 2khnA4 GLN 103 HB2 0.06 0.03 0.02 -0.04 2.15 2.21 2khnA4 GLN 103 HB3 0.06 0.08 -0.09 -0.04 2.02 2.03 2khnA4 GLN 103 HG2 0.09 -0.05 0.02 -0.04 2.40 2.42 2khnA4 GLN 103 HG3 0.07 0.03 -0.06 -0.04 2.39 2.39 2khnA4 GLN 103 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 2khnA4 GLN 103 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 2khnA4 LEU 104 H 0.15 -0.17 0.14 -0.55 8.37 7.94 2khnA4 LEU 104 HA 0.02 -0.04 0.37 -0.75 4.35 3.96 2khnA4 LEU 104 HB2 0.04 0.27 -0.14 -0.04 1.64 1.76 2khnA4 LEU 104 HB3 -0.08 0.15 0.03 -0.04 1.64 1.70 2khnA4 LEU 104 HG -0.00 -0.06 0.00 -0.04 1.64 1.54 2khnA4 LEU 104 HD13 0.39 -0.05 -0.31 -0.04 0.93 0.91 2khnA4 LEU 104 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.67 2khnA4 PRO 105 HA -0.03 0.17 0.67 -0.51 4.44 4.73 2khnA4 PRO 105 HB2 -0.11 -0.12 0.17 -0.04 2.28 2.18 2khnA4 PRO 105 HB3 -0.05 0.03 0.13 -0.04 2.02 2.10 2khnA4 PRO 105 HG2 -0.24 0.12 0.09 -0.04 2.03 1.97 2khnA4 PRO 105 HG3 -0.06 -0.00 0.05 -0.04 2.03 1.98 2khnA4 PRO 105 HD2 -0.23 0.35 0.13 -0.04 3.68 3.89 2khnA4 PRO 105 HD3 -0.08 -0.00 0.20 -0.04 3.65 3.72 2khnA4 SER 106 H -0.07 0.10 0.11 -0.55 8.46 8.05 2khnA4 SER 106 HA -0.07 0.20 0.42 -0.75 4.49 4.30 2khnA4 SER 106 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.86 2khnA4 SER 106 HB3 -0.06 0.08 0.12 -0.04 3.93 4.03 2khnA4 ALA 107 H -0.18 -0.05 -0.60 -0.55 8.40 7.02 2khnA4 ALA 107 HA -0.14 0.23 0.95 -0.75 4.34 4.63 2khnA4 ALA 107 HB3 -0.21 -0.00 -0.03 -0.04 1.41 1.12 2khnA4 LEU 108 H -0.14 0.19 0.09 -0.55 8.37 7.97 2khnA4 LEU 108 HA -0.32 0.12 0.65 -0.75 4.35 4.05 2khnA4 LEU 108 HB2 -0.14 -0.02 0.08 -0.04 1.64 1.52 2khnA4 LEU 108 HB3 -0.11 0.04 -0.01 -0.04 1.64 1.51 2khnA4 LEU 108 HG -0.07 0.00 0.10 -0.04 1.64 1.63 2khnA4 LEU 108 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 2khnA4 LEU 108 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2khnA4 PRO 109 HA 0.02 0.13 0.42 -0.51 4.44 4.50 2khnA4 PRO 109 HB2 -0.31 -0.13 0.03 -0.04 2.28 1.83 2khnA4 PRO 109 HB3 -0.43 0.05 0.15 -0.04 2.02 1.74 2khnA4 PRO 109 HG2 -1.91 0.03 0.08 -0.04 2.03 0.19 2khnA4 PRO 109 HG3 -1.07 0.07 0.11 -0.04 2.03 1.11 2khnA4 PRO 109 HD2 -0.42 0.11 0.18 -0.04 3.68 3.50 2khnA4 PRO 109 HD3 -0.61 0.18 0.24 -0.04 3.65 3.42 2khnA4 PRO 110 HA -0.01 0.20 0.38 -0.51 4.44 4.49 2khnA4 PRO 110 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.17 2khnA4 PRO 110 HB3 -0.06 0.16 0.06 -0.04 2.02 2.14 2khnA4 PRO 110 HG2 -0.06 0.06 0.12 -0.04 2.03 2.11 2khnA4 PRO 110 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 2khnA4 PRO 110 HD2 -0.10 0.06 0.25 -0.04 3.68 3.84 2khnA4 PRO 110 HD3 -0.12 0.16 0.32 -0.04 3.65 3.97 2khnA4 VAL 111 H -0.05 0.07 -0.43 -0.55 8.24 7.28 2khnA4 VAL 111 HA 0.05 0.12 0.33 -0.75 4.13 3.87 2khnA4 VAL 111 HB 0.10 0.04 -0.19 -0.04 2.12 2.02 2khnA4 VAL 111 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.93 2khnA4 VAL 111 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.94 2khnA4 MET 112 H -0.02 0.23 -0.45 -0.55 8.47 7.67 2khnA4 MET 112 HA -0.01 0.15 0.73 -0.75 4.52 4.63 2khnA4 MET 112 HB2 -0.02 0.10 0.07 -0.04 2.15 2.26 2khnA4 MET 112 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.94 2khnA4 MET 112 HG2 0.09 0.06 -0.00 -0.04 2.63 2.74 2khnA4 MET 112 HG3 0.13 -0.10 -0.08 -0.04 2.56 2.47 2khnA4 MET 112 HE3 0.40 -0.02 -0.06 -0.04 2.10 2.37 2khnA4 LYS 113 H -0.02 0.19 -0.03 -0.55 8.42 8.00 2khnA4 LYS 113 HA -0.03 0.01 0.44 -0.75 4.32 3.99 2khnA4 LYS 113 HB2 0.00 0.01 -0.02 -0.04 1.87 1.82 2khnA4 LYS 113 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.78 2khnA4 LYS 113 HG2 -0.01 -0.13 0.14 -0.04 1.46 1.42 2khnA4 LYS 113 HG3 0.01 0.12 -0.05 -0.04 1.46 1.50 2khnA4 LYS 113 HD2 0.01 0.01 -0.11 -0.04 1.69 1.56 2khnA4 LYS 113 HD3 0.03 -0.03 -0.18 -0.04 1.68 1.46 2khnA4 LYS 113 HE2 0.07 0.38 -0.27 -0.04 2.99 3.13 2khnA4 LYS 113 HE3 0.03 -0.14 -0.06 -0.04 2.99 2.78 2khnA4 GLN 114 H -0.01 0.31 -0.16 -0.55 8.47 8.07 2khnA4 GLN 114 HA 0.11 0.02 0.30 -0.75 4.36 4.03 2khnA4 GLN 114 HB2 -0.15 0.10 -0.36 -0.04 2.15 1.69 2khnA4 GLN 114 HB3 -0.14 -0.06 0.04 -0.04 2.02 1.81 2khnA4 GLN 114 HG2 -0.20 0.01 -0.15 -0.04 2.40 2.02 2khnA4 GLN 114 HG3 -0.17 0.12 -0.74 -0.04 2.39 1.56 2khnA4 GLN 114 HE21 -0.32 0.14 0.10 -0.04 6.97 6.84 2khnA4 GLN 114 HE22 -0.51 0.01 0.06 -0.04 7.69 7.20 2khnA4 GLN 115 H 0.31 0.06 0.00 -0.55 8.47 8.29 2khnA4 GLN 115 HA 0.09 0.10 0.46 -0.75 4.36 4.26 2khnA4 GLN 115 HB2 0.05 0.30 0.08 -0.04 2.15 2.53 2khnA4 GLN 115 HB3 0.01 -0.13 0.05 -0.04 2.02 1.91 2khnA4 GLN 115 HG2 0.05 0.12 -0.13 -0.04 2.40 2.40 2khnA4 GLN 115 HG3 0.11 0.02 0.03 -0.04 2.39 2.51 2khnA4 GLN 115 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 2khnA4 GLN 115 HE22 -0.02 -0.11 -0.01 -0.04 7.69 7.50 2khnA4 PRO 116 HA -0.16 0.10 0.64 -0.51 4.44 4.51 2khnA4 PRO 116 HB2 -0.08 -0.08 0.20 -0.04 2.28 2.28 2khnA4 PRO 116 HB3 -0.30 0.01 0.12 -0.04 2.02 1.82 2khnA4 PRO 116 HG2 0.05 0.11 -0.12 -0.04 2.03 2.03 2khnA4 PRO 116 HG3 0.17 0.02 -0.05 -0.04 2.03 2.13 2khnA4 PRO 116 HD2 0.10 0.09 0.07 -0.04 3.68 3.90 2khnA4 PRO 116 HD3 0.44 0.28 0.08 -0.04 3.65 4.40 2khnA4 VAL 117 H -0.06 0.08 0.13 -0.55 8.24 7.83 2khnA4 VAL 117 HA -0.01 0.12 0.65 -0.75 4.13 4.13 2khnA4 VAL 117 HB -0.02 -0.00 0.07 -0.04 2.12 2.13 2khnA4 VAL 117 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.86 2khnA4 VAL 117 HG23 -0.05 0.01 0.04 -0.04 0.95 0.91 2khnA4 ALA 118 H 0.02 0.15 -0.04 -0.55 8.40 7.98 2khnA4 ALA 118 HA 0.03 0.06 0.48 -0.75 4.34 4.16 2khnA4 ALA 118 HB3 0.10 0.05 -0.10 -0.04 1.41 1.42 2khnA4 ILE 119 H 0.02 0.14 0.01 -0.55 8.25 7.86 2khnA4 ILE 119 HA 0.01 0.03 0.41 -0.75 4.18 3.88 2khnA4 ILE 119 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 2khnA4 ILE 119 HG12 0.00 -0.01 -0.38 -0.04 1.49 1.06 2khnA4 ILE 119 HG13 -0.00 0.03 -0.08 -0.04 1.21 1.11 2khnA4 ILE 119 HG23 0.01 0.00 0.08 -0.04 0.93 0.97 2khnA4 ILE 119 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 2khnA4 SER 120 H -0.00 0.17 0.24 -0.55 8.46 8.32 2khnA4 SER 120 HA 0.01 0.11 0.82 -0.75 4.49 4.67 2khnA4 SER 120 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 2khnA4 SER 120 HB3 -0.01 0.07 0.05 -0.04 3.93 3.99 2khnA4 SER 121 H 0.00 0.25 0.04 -0.55 8.46 8.20 2khnA4 SER 121 HA -0.00 0.18 0.40 -0.75 4.49 4.31 2khnA4 SER 121 HB2 0.00 0.01 -0.06 -0.04 3.95 3.86 2khnA4 SER 121 HB3 -0.00 0.00 0.03 -0.04 3.93 3.92