============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 6 0.840 3.649 -5.094 9.785 -99.200 -91.000 HIS 8 0.900 3.849 3.155 4.331 -99.200 -91.000 PHE 9 1.000 -2.451 -1.761 11.296 -99.200 -91.000 HIS 13 0.900 -4.532 3.166 12.720 -99.200 -91.000 TYR 14 0.840 3.816 -1.135 17.529 -99.200 -91.000 TYR 25 0.840 0.855 8.713 23.481 -99.200 -91.000 PHE 45 1.000 -0.944 7.422 17.364 -99.200 -91.000 HIS 47 0.900 0.010 2.495 23.275 -99.200 -91.000 HIS 65 0.900 -14.400 -10.506 15.222 -99.200 -91.000 PHE 76 1.000 -1.627 -6.570 20.505 -99.200 -91.000 HIS 84 0.900 -14.229 16.520 23.728 -99.200 -91.000 TRP 89 1.040 -9.039 23.616 9.055 -99.200 -91.000 TRP6 89 1.020 -8.234 22.395 7.221 -99.200 -91.000 TYR 94 0.840 -5.543 14.541 17.825 -99.200 -91.000 PHE 100 1.000 -3.804 -4.712 28.368 -99.200 -91.000 HIS 114 0.900 -6.426 -3.181 4.752 -99.200 -91.000 PHE 120 1.000 -9.489 -0.532 18.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awzA22 GLN 1 HA -0.01 -0.04 0.23 -0.75 4.36 3.78 1awzA22 GLN 1 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 1awzA22 GLN 1 HB3 -0.00 -0.19 -0.02 -0.04 2.02 1.76 1awzA22 GLN 1 HG2 -0.00 0.02 0.04 -0.04 2.40 2.41 1awzA22 GLN 1 HG3 -0.00 0.05 0.04 -0.04 2.39 2.44 1awzA22 GLN 1 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1awzA22 GLN 1 HE22 0.01 0.03 -0.00 -0.04 7.69 7.68 1awzA22 ASP 2 H -0.02 0.22 0.01 -0.55 8.40 8.07 1awzA22 ASP 2 HA -0.04 0.13 0.83 -0.75 4.63 4.79 1awzA22 ASP 2 HB2 -0.03 0.04 0.18 -0.04 2.71 2.86 1awzA22 ASP 2 HB3 -0.04 -0.01 0.22 -0.04 2.70 2.82 1awzA22 ASN 3 H -0.01 0.24 -0.24 -0.55 8.53 7.97 1awzA22 ASN 3 HA 0.05 0.22 0.84 -0.75 4.76 5.12 1awzA22 ASN 3 HB2 0.02 0.05 -0.01 -0.04 2.88 2.91 1awzA22 ASN 3 HB3 0.07 0.04 0.10 -0.04 2.79 2.96 1awzA22 ASN 3 HD21 0.01 0.04 -0.00 -0.04 7.03 7.03 1awzA22 ASN 3 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 1awzA22 SER 4 H -0.05 0.05 -0.07 -0.55 8.46 7.84 1awzA22 SER 4 HA -0.07 0.15 0.65 -0.75 4.49 4.48 1awzA22 SER 4 HB2 -0.22 0.11 0.00 -0.04 3.95 3.80 1awzA22 SER 4 HB3 -0.51 0.06 0.05 -0.04 3.93 3.49 1awzA22 ARG 5 H -0.05 -0.05 -0.40 -0.55 8.46 7.40 1awzA22 ARG 5 HA -0.10 0.16 0.51 -0.75 4.34 4.16 1awzA22 ARG 5 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.87 1awzA22 ARG 5 HB3 -0.05 0.07 0.05 -0.04 1.80 1.82 1awzA22 ARG 5 HG2 -0.12 -0.01 0.01 -0.04 1.67 1.51 1awzA22 ARG 5 HG3 -0.18 0.13 -0.04 -0.04 1.67 1.53 1awzA22 ARG 5 HD2 -0.01 -0.01 0.11 -0.04 3.22 3.26 1awzA22 ARG 5 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 1awzA22 TYR 6 H 0.17 0.10 -0.25 -0.55 8.29 7.76 1awzA22 TYR 6 HA 0.07 0.35 0.54 -0.75 4.56 4.77 1awzA22 TYR 6 HB2 -0.02 0.02 -0.01 -0.04 3.06 3.01 1awzA22 TYR 6 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.94 1awzA22 TYR 6 HD2 0.08 0.20 0.04 -0.04 7.15 7.43 1awzA22 TYR 6 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.78 1awzA22 THR 7 H 0.02 0.29 -0.25 -0.55 8.28 7.79 1awzA22 THR 7 HA -0.37 0.08 0.21 -0.75 4.39 3.56 1awzA22 THR 7 HB -0.14 0.01 0.13 -0.04 4.32 4.27 1awzA22 THR 7 HG23 -0.28 0.06 0.02 -0.04 1.22 0.98 1awzA22 HIS 8 H 0.14 0.32 -0.56 -0.55 8.41 7.76 1awzA22 HIS 8 HA -0.00 0.11 0.92 -0.75 4.63 4.90 1awzA22 HIS 8 HB2 0.05 0.09 0.15 -0.04 3.26 3.52 1awzA22 HIS 8 HB3 0.04 -0.02 0.09 -0.04 3.20 3.27 1awzA22 HIS 8 HD2 0.03 -0.01 0.02 -0.04 6.97 6.95 1awzA22 HIS 8 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.65 1awzA22 PHE 9 H 0.25 0.41 -0.11 -0.55 8.34 8.34 1awzA22 PHE 9 HA 0.13 0.03 0.61 -0.75 4.62 4.63 1awzA22 PHE 9 HB2 0.05 0.07 -0.02 -0.04 3.15 3.21 1awzA22 PHE 9 HB3 0.04 0.22 0.20 -0.04 3.06 3.47 1awzA22 PHE 9 HD2 0.10 0.05 -0.11 -0.04 7.28 7.28 1awzA22 PHE 9 HE2 -0.06 -0.07 -0.16 -0.04 7.38 7.05 1awzA22 PHE 9 HZ -0.04 -0.06 -0.09 -0.04 7.32 7.10 1awzA22 LEU 10 H -0.06 0.20 -0.30 -0.55 8.37 7.67 1awzA22 LEU 10 HA -0.31 0.07 0.45 -0.75 4.35 3.81 1awzA22 LEU 10 HB2 -0.25 0.06 0.01 -0.04 1.64 1.41 1awzA22 LEU 10 HB3 -0.19 -0.03 -0.04 -0.04 1.64 1.34 1awzA22 LEU 10 HG -0.88 -0.06 -0.15 -0.04 1.64 0.51 1awzA22 LEU 10 HD13 -0.53 -0.02 -0.07 -0.04 0.93 0.27 1awzA22 LEU 10 HD23 -0.16 0.10 -0.19 -0.04 0.89 0.59 1awzA22 THR 11 H -0.03 0.21 -0.32 -0.55 8.28 7.60 1awzA22 THR 11 HA 0.01 0.11 0.73 -0.75 4.39 4.48 1awzA22 THR 11 HB -0.04 0.02 0.05 -0.04 4.32 4.31 1awzA22 THR 11 HG23 -0.05 0.03 0.09 -0.04 1.22 1.25 1awzA22 GLN 12 H -0.06 0.34 -0.22 -0.55 8.47 7.98 1awzA22 GLN 12 HA -0.20 0.05 0.47 -0.75 4.36 3.93 1awzA22 GLN 12 HB2 -0.06 0.21 0.19 -0.04 2.15 2.45 1awzA22 GLN 12 HB3 -0.14 0.06 0.10 -0.04 2.02 2.00 1awzA22 GLN 12 HG2 -0.05 -0.01 0.03 -0.04 2.40 2.33 1awzA22 GLN 12 HG3 -0.71 -0.05 -0.04 -0.04 2.39 1.55 1awzA22 GLN 12 HE21 -0.05 0.07 0.01 -0.04 6.97 6.96 1awzA22 GLN 12 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.57 1awzA22 HIS 13 H -0.18 0.52 -0.16 -0.55 8.41 8.05 1awzA22 HIS 13 HA -0.40 0.21 0.57 -0.75 4.63 4.25 1awzA22 HIS 13 HB2 -0.67 0.11 0.09 -0.04 3.26 2.75 1awzA22 HIS 13 HB3 -0.24 -0.01 0.23 -0.04 3.20 3.14 1awzA22 HIS 13 HD2 -0.21 0.08 0.03 -0.04 6.97 6.84 1awzA22 HIS 13 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.75 1awzA22 TYR 14 H 0.05 0.55 -0.20 -0.55 8.29 8.14 1awzA22 TYR 14 HA -0.05 0.11 0.60 -0.75 4.56 4.47 1awzA22 TYR 14 HB2 -0.21 -0.04 -0.03 -0.04 3.06 2.74 1awzA22 TYR 14 HB3 -0.11 0.14 0.10 -0.04 2.98 3.07 1awzA22 TYR 14 HD2 -0.06 0.06 -0.18 -0.04 7.15 6.93 1awzA22 TYR 14 HE2 0.05 -0.06 -0.23 -0.04 6.85 6.57 1awzA22 ASP 15 H -0.38 0.84 -0.05 -0.55 8.40 8.26 1awzA22 ASP 15 HA 0.01 0.02 0.39 -0.75 4.63 4.30 1awzA22 ASP 15 HB2 0.02 0.14 -0.03 -0.04 2.71 2.79 1awzA22 ASP 15 HB3 0.15 -0.04 -0.03 -0.04 2.70 2.74 1awzA22 ALA 16 H -0.08 0.16 0.04 -0.55 8.40 7.97 1awzA22 ALA 16 HA -0.47 -0.09 0.25 -0.75 4.34 3.28 1awzA22 ALA 16 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 1awzA22 LYS 17 H -0.09 0.21 -0.18 -0.55 8.42 7.81 1awzA22 LYS 17 HA -0.23 0.13 0.48 -0.75 4.32 3.95 1awzA22 LYS 17 HB2 -0.17 0.12 0.07 -0.04 1.87 1.85 1awzA22 LYS 17 HB3 -0.08 0.01 -0.01 -0.04 1.79 1.67 1awzA22 LYS 17 HG2 -0.07 -0.13 -0.10 -0.04 1.46 1.12 1awzA22 LYS 17 HG3 -0.13 0.03 -0.33 -0.04 1.46 0.98 1awzA22 LYS 17 HD2 -0.08 0.08 -0.05 -0.04 1.69 1.59 1awzA22 LYS 17 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 1awzA22 LYS 17 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.82 1awzA22 LYS 17 HE3 -0.06 0.00 -0.07 -0.04 2.99 2.82 1awzA22 PRO 18 HA -1.01 0.07 0.66 -0.51 4.44 3.65 1awzA22 PRO 18 HB2 -0.50 -0.05 -0.43 -0.04 2.28 1.26 1awzA22 PRO 18 HB3 -0.73 0.03 -0.02 -0.04 2.02 1.26 1awzA22 PRO 18 HG2 -0.33 0.02 -0.03 -0.04 2.03 1.65 1awzA22 PRO 18 HG3 -0.40 0.04 -0.07 -0.04 2.03 1.56 1awzA22 PRO 18 HD2 -0.47 0.10 0.15 -0.04 3.68 3.42 1awzA22 PRO 18 HD3 -2.01 0.18 -0.11 -0.04 3.65 1.68 1awzA22 GLN 19 H -0.70 0.09 0.18 -0.55 8.47 7.50 1awzA22 GLN 19 HA -0.16 0.17 0.72 -0.75 4.36 4.34 1awzA22 GLN 19 HB2 0.02 -0.09 0.17 -0.04 2.15 2.22 1awzA22 GLN 19 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.92 1awzA22 GLN 19 HG2 0.01 -0.00 0.02 -0.04 2.40 2.38 1awzA22 GLN 19 HG3 -0.05 0.03 0.02 -0.04 2.39 2.35 1awzA22 GLN 19 HE21 -0.07 -0.01 -0.16 -0.04 6.97 6.68 1awzA22 GLN 19 HE22 -0.05 0.09 -0.08 -0.04 7.69 7.61 1awzA22 GLY 20 H -0.33 0.12 0.19 -0.55 8.43 7.86 1awzA22 GLY 20 HA2 -0.14 0.28 0.35 -0.51 4.01 3.99 1awzA22 GLY 20 HA3 -0.06 -0.05 0.34 -0.51 4.01 3.72 1awzA22 ARG 21 H -0.05 0.21 -0.02 -0.55 8.46 8.04 1awzA22 ARG 21 HA -0.03 0.21 0.85 -0.75 4.34 4.61 1awzA22 ARG 21 HB2 -0.03 0.01 0.14 -0.04 1.90 1.97 1awzA22 ARG 21 HB3 0.02 0.02 0.18 -0.04 1.80 1.97 1awzA22 ARG 21 HG2 -0.09 0.07 -0.07 -0.04 1.67 1.55 1awzA22 ARG 21 HG3 -0.16 -0.06 -0.34 -0.04 1.67 1.07 1awzA22 ARG 21 HD2 -0.06 0.04 -0.06 -0.04 3.22 3.09 1awzA22 ARG 21 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1awzA22 ASP 22 H 0.13 0.12 -0.17 -0.55 8.40 7.93 1awzA22 ASP 22 HA 0.07 0.34 0.92 -0.75 4.63 5.21 1awzA22 ASP 22 HB2 0.05 0.00 0.21 -0.04 2.71 2.93 1awzA22 ASP 22 HB3 0.03 0.12 -0.10 -0.04 2.70 2.71 1awzA22 ASP 23 H 0.07 0.28 0.24 -0.55 8.40 8.44 1awzA22 ASP 23 HA 0.10 0.14 0.44 -0.75 4.63 4.55 1awzA22 ASP 23 HB2 0.08 0.25 0.21 -0.04 2.71 3.22 1awzA22 ASP 23 HB3 0.07 -0.02 0.26 -0.04 2.70 2.98 1awzA22 ARG 24 H 0.06 0.06 -0.17 -0.55 8.46 7.86 1awzA22 ARG 24 HA 0.04 0.20 0.66 -0.75 4.34 4.48 1awzA22 ARG 24 HB2 0.04 -0.01 -0.02 -0.04 1.90 1.87 1awzA22 ARG 24 HB3 0.03 0.07 0.07 -0.04 1.80 1.94 1awzA22 ARG 24 HG2 0.04 -0.09 0.03 -0.04 1.67 1.60 1awzA22 ARG 24 HG3 0.02 0.07 0.01 -0.04 1.67 1.73 1awzA22 ARG 24 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1awzA22 ARG 24 HD3 0.03 0.01 -0.09 -0.04 3.22 3.13 1awzA22 TYR 25 H 0.14 0.15 -0.30 -0.55 8.29 7.73 1awzA22 TYR 25 HA -0.05 0.15 0.67 -0.75 4.56 4.57 1awzA22 TYR 25 HB2 -0.05 -0.16 0.09 -0.04 3.06 2.90 1awzA22 TYR 25 HB3 -0.03 -0.02 0.03 -0.04 2.98 2.93 1awzA22 TYR 25 HD2 -0.06 -0.03 0.03 -0.04 7.15 7.05 1awzA22 TYR 25 HE2 -0.05 0.07 0.01 -0.04 6.85 6.84 1awzA22 CYS 26 H 0.01 0.30 -0.10 -0.55 8.50 8.17 1awzA22 CYS 26 HA -0.54 0.12 0.35 -0.75 4.58 3.76 1awzA22 CYS 26 HB2 0.06 0.13 -0.04 -0.04 2.97 3.08 1awzA22 CYS 26 HB3 -0.08 0.03 -0.17 -0.04 2.97 2.70 1awzA22 GLU 27 H -0.00 0.29 -0.26 -0.55 8.60 8.09 1awzA22 GLU 27 HA 0.19 0.09 0.52 -0.75 4.29 4.33 1awzA22 GLU 27 HB2 0.07 0.22 0.25 -0.04 2.09 2.59 1awzA22 GLU 27 HB3 0.04 0.01 -0.00 -0.04 1.99 1.99 1awzA22 GLU 27 HG2 0.17 -0.12 0.04 -0.04 2.34 2.39 1awzA22 GLU 27 HG3 0.06 0.05 0.09 -0.04 2.34 2.50 1awzA22 SER 28 H -0.07 0.36 -0.29 -0.55 8.46 7.90 1awzA22 SER 28 HA -0.04 0.08 0.48 -0.75 4.49 4.25 1awzA22 SER 28 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.96 1awzA22 SER 28 HB3 -0.02 0.06 0.16 -0.04 3.93 4.09 1awzA22 ILE 29 H -0.36 0.34 -0.32 -0.55 8.25 7.36 1awzA22 ILE 29 HA -0.27 0.10 0.77 -0.75 4.18 4.03 1awzA22 ILE 29 HB -0.68 -0.02 0.09 -0.04 1.89 1.24 1awzA22 ILE 29 HG12 -1.07 0.07 -0.08 -0.04 1.49 0.37 1awzA22 ILE 29 HG13 -0.41 -0.06 0.13 -0.04 1.21 0.84 1awzA22 ILE 29 HG23 -1.12 0.02 0.01 -0.04 0.93 -0.20 1awzA22 ILE 29 HD13 -0.71 0.01 -0.01 -0.04 0.88 0.14 1awzA22 MET 30 H -0.25 0.39 -0.20 -0.55 8.47 7.86 1awzA22 MET 30 HA -0.06 0.12 0.49 -0.75 4.52 4.33 1awzA22 MET 30 HB2 -0.07 0.05 0.03 -0.04 2.15 2.12 1awzA22 MET 30 HB3 -0.01 -0.05 -0.13 -0.04 2.03 1.80 1awzA22 MET 30 HG2 -0.23 -0.05 -0.05 -0.04 2.63 2.26 1awzA22 MET 30 HG3 -1.20 0.03 -0.03 -0.04 2.56 1.31 1awzA22 MET 30 HE3 -0.48 -0.01 -0.10 -0.04 2.10 1.46 1awzA22 ARG 31 H -0.05 0.29 -0.38 -0.55 8.46 7.77 1awzA22 ARG 31 HA 0.02 0.03 0.64 -0.75 4.34 4.28 1awzA22 ARG 31 HB2 -0.02 0.05 0.16 -0.04 1.90 2.04 1awzA22 ARG 31 HB3 -0.01 -0.00 -0.07 -0.04 1.80 1.68 1awzA22 ARG 31 HG2 0.04 0.03 0.05 -0.04 1.67 1.74 1awzA22 ARG 31 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 1awzA22 ARG 31 HD2 0.02 0.00 0.01 -0.04 3.22 3.20 1awzA22 ARG 31 HD3 0.03 -0.01 0.05 -0.04 3.22 3.25 1awzA22 ARG 32 H -0.07 0.34 -0.18 -0.55 8.46 7.99 1awzA22 ARG 32 HA -0.03 0.06 0.40 -0.75 4.34 4.02 1awzA22 ARG 32 HB2 -0.09 0.03 0.20 -0.04 1.90 2.00 1awzA22 ARG 32 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 1awzA22 ARG 32 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1awzA22 ARG 32 HG3 -0.05 0.06 0.11 -0.04 1.67 1.75 1awzA22 ARG 32 HD2 -0.07 0.02 0.00 -0.04 3.22 3.13 1awzA22 ARG 32 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.12 1awzA22 ARG 33 H -0.07 0.52 -0.02 -0.55 8.46 8.34 1awzA22 ARG 33 HA -0.02 0.07 0.52 -0.75 4.34 4.15 1awzA22 ARG 33 HB2 -0.05 0.14 0.17 -0.04 1.90 2.11 1awzA22 ARG 33 HB3 0.03 -0.07 -0.08 -0.04 1.80 1.64 1awzA22 ARG 33 HG2 0.16 0.17 0.06 -0.04 1.67 2.01 1awzA22 ARG 33 HG3 0.02 -0.07 0.00 -0.04 1.67 1.58 1awzA22 ARG 33 HD2 0.03 0.11 0.12 -0.04 3.22 3.44 1awzA22 ARG 33 HD3 -0.01 -0.08 0.06 -0.04 3.22 3.15 1awzA22 GLY 34 H -0.01 0.08 -0.49 -0.55 8.43 7.47 1awzA22 GLY 34 HA2 0.01 0.02 0.25 -0.51 4.01 3.79 1awzA22 GLY 34 HA3 0.00 0.14 0.44 -0.51 4.01 4.09 1awzA22 LEU 35 H 0.02 0.49 0.18 -0.55 8.37 8.50 1awzA22 LEU 35 HA 0.02 0.26 0.76 -0.75 4.35 4.64 1awzA22 LEU 35 HB2 0.01 -0.05 0.02 -0.04 1.64 1.58 1awzA22 LEU 35 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 1awzA22 LEU 35 HG 0.03 -0.05 -0.25 -0.04 1.64 1.32 1awzA22 LEU 35 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1awzA22 LEU 35 HD23 -0.03 0.06 -0.20 -0.04 0.89 0.67 1awzA22 THR 36 H 0.05 0.15 -0.07 -0.55 8.28 7.85 1awzA22 THR 36 HA 0.15 0.07 0.41 -0.75 4.39 4.27 1awzA22 THR 36 HB 0.10 0.00 -0.25 -0.04 4.32 4.13 1awzA22 THR 36 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 1awzA22 SER 37 H 0.06 0.16 -0.49 -0.55 8.46 7.64 1awzA22 SER 37 HA 0.12 0.13 0.82 -0.75 4.49 4.81 1awzA22 SER 37 HB2 0.09 -0.04 -0.13 -0.04 3.95 3.84 1awzA22 SER 37 HB3 0.07 0.03 0.07 -0.04 3.93 4.05 1awzA22 PRO 38 HA 0.00 0.07 0.35 -0.51 4.44 4.35 1awzA22 PRO 38 HB2 -0.39 0.16 -0.02 -0.04 2.28 1.99 1awzA22 PRO 38 HB3 -0.43 -0.07 0.09 -0.04 2.02 1.57 1awzA22 PRO 38 HG2 -0.08 0.03 -0.06 -0.04 2.03 1.88 1awzA22 PRO 38 HG3 -0.06 -0.04 0.03 -0.04 2.03 1.93 1awzA22 PRO 38 HD2 0.03 0.14 0.56 -0.04 3.68 4.38 1awzA22 PRO 38 HD3 0.11 0.02 -0.05 -0.04 3.65 3.69 1awzA22 CYS 39 H -0.15 0.45 -0.03 -0.55 8.50 8.22 1awzA22 CYS 39 HA 0.09 0.07 0.33 -0.75 4.58 4.31 1awzA22 CYS 39 HB2 -0.16 -0.01 0.06 -0.04 2.97 2.82 1awzA22 CYS 39 HB3 -0.14 -0.05 -0.07 -0.04 2.97 2.67 1awzA22 LYS 40 H 0.14 0.31 0.22 -0.55 8.42 8.54 1awzA22 LYS 40 HA 0.01 0.04 0.53 -0.75 4.32 4.13 1awzA22 LYS 40 HB2 0.01 0.11 0.12 -0.04 1.87 2.06 1awzA22 LYS 40 HB3 0.04 -0.03 0.01 -0.04 1.79 1.76 1awzA22 LYS 40 HG2 -0.06 0.02 -0.07 -0.04 1.46 1.31 1awzA22 LYS 40 HG3 0.01 -0.08 -0.25 -0.04 1.46 1.10 1awzA22 LYS 40 HD2 0.00 -0.10 0.12 -0.04 1.69 1.67 1awzA22 LYS 40 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 1awzA22 LYS 40 HE2 0.03 -0.01 0.11 -0.04 2.99 3.08 1awzA22 LYS 40 HE3 0.02 -0.04 0.06 -0.04 2.99 2.98 1awzA22 ASP 41 H 0.02 0.11 0.16 -0.55 8.40 8.15 1awzA22 ASP 41 HA 0.03 0.07 0.38 -0.75 4.63 4.37 1awzA22 ASP 41 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1awzA22 ASP 41 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 1awzA22 ILE 42 H 0.04 0.19 0.06 -0.55 8.25 7.99 1awzA22 ILE 42 HA 0.08 0.22 0.79 -0.75 4.18 4.51 1awzA22 ILE 42 HB 0.06 0.07 -0.08 -0.04 1.89 1.90 1awzA22 ILE 42 HG12 0.07 -0.06 -0.09 -0.04 1.49 1.38 1awzA22 ILE 42 HG13 0.08 0.20 -0.03 -0.04 1.21 1.43 1awzA22 ILE 42 HG23 0.05 -0.03 -0.01 -0.04 0.93 0.90 1awzA22 ILE 42 HD13 0.13 -0.04 -0.20 -0.04 0.88 0.73 1awzA22 ASN 43 H -0.00 0.59 0.09 -0.55 8.53 8.65 1awzA22 ASN 43 HA -0.00 0.05 0.56 -0.75 4.76 4.62 1awzA22 ASN 43 HB2 -0.18 -0.01 -0.23 -0.04 2.88 2.41 1awzA22 ASN 43 HB3 -0.39 -0.03 0.01 -0.04 2.79 2.34 1awzA22 ASN 43 HD21 -1.11 0.27 -0.32 -0.04 7.03 5.83 1awzA22 ASN 43 HD22 -1.60 -0.13 -0.41 -0.04 7.74 5.56 1awzA22 THR 44 H 0.15 0.18 0.03 -0.55 8.28 8.09 1awzA22 THR 44 HA -0.10 0.11 0.83 -0.75 4.39 4.48 1awzA22 THR 44 HB 0.02 0.01 0.08 -0.04 4.32 4.39 1awzA22 THR 44 HG23 -0.47 -0.02 -0.35 -0.04 1.22 0.34 1awzA22 PHE 45 H 0.02 0.44 0.26 -0.55 8.34 8.51 1awzA22 PHE 45 HA -0.09 0.12 0.65 -0.75 4.62 4.54 1awzA22 PHE 45 HB2 0.10 -0.09 0.08 -0.04 3.15 3.20 1awzA22 PHE 45 HB3 0.00 0.04 -0.19 -0.04 3.06 2.88 1awzA22 PHE 45 HD2 -0.09 0.01 -0.12 -0.04 7.28 7.04 1awzA22 PHE 45 HE2 -0.22 0.04 -0.03 -0.04 7.38 7.13 1awzA22 PHE 45 HZ -0.22 -0.07 -0.13 -0.04 7.32 6.87 1awzA22 ILE 46 H -0.12 0.46 -0.10 -0.55 8.25 7.94 1awzA22 ILE 46 HA -0.44 0.12 0.70 -0.75 4.18 3.81 1awzA22 ILE 46 HB -0.13 0.07 0.12 -0.04 1.89 1.91 1awzA22 ILE 46 HG12 -0.25 -0.08 -0.12 -0.04 1.49 0.99 1awzA22 ILE 46 HG13 -0.16 0.19 -0.06 -0.04 1.21 1.14 1awzA22 ILE 46 HG23 -0.27 -0.02 -0.11 -0.04 0.93 0.50 1awzA22 ILE 46 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.69 1awzA22 HIS 47 H -0.15 0.51 0.24 -0.55 8.41 8.47 1awzA22 HIS 47 HA -0.32 0.11 0.66 -0.75 4.63 4.33 1awzA22 HIS 47 HB2 0.03 -0.16 -0.02 -0.04 3.26 3.07 1awzA22 HIS 47 HB3 -0.07 0.10 -0.16 -0.04 3.20 3.03 1awzA22 HIS 47 HD2 0.02 -0.15 -0.50 -0.04 6.97 6.30 1awzA22 HIS 47 HE1 0.15 -0.06 -0.22 -0.04 7.75 7.57 1awzA22 GLY 48 H 0.05 0.33 0.11 -0.55 8.43 8.37 1awzA22 GLY 48 HA2 0.19 0.06 0.35 -0.51 4.01 4.10 1awzA22 GLY 48 HA3 0.41 0.02 0.68 -0.51 4.01 4.60 1awzA22 ASN 49 H 0.40 0.30 0.19 -0.55 8.53 8.88 1awzA22 ASN 49 HA 0.23 0.23 0.93 -0.75 4.76 5.41 1awzA22 ASN 49 HB2 0.12 0.16 -0.02 -0.04 2.88 3.09 1awzA22 ASN 49 HB3 0.15 -0.06 0.13 -0.04 2.79 2.97 1awzA22 ASN 49 HD21 0.07 0.05 -0.00 -0.04 7.03 7.11 1awzA22 ASN 49 HD22 0.06 0.09 0.02 -0.04 7.74 7.87 1awzA22 LYS 50 H 0.12 0.28 0.17 -0.55 8.42 8.43 1awzA22 LYS 50 HA 0.02 0.17 0.48 -0.75 4.32 4.22 1awzA22 LYS 50 HB2 -0.03 0.04 -0.02 -0.04 1.87 1.82 1awzA22 LYS 50 HB3 -0.18 0.07 0.12 -0.04 1.79 1.75 1awzA22 LYS 50 HG2 -1.27 0.07 -0.05 -0.04 1.46 0.17 1awzA22 LYS 50 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.34 1awzA22 LYS 50 HD2 -0.14 0.04 -0.01 -0.04 1.69 1.54 1awzA22 LYS 50 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.56 1awzA22 LYS 50 HE2 -0.18 -0.03 -0.02 -0.04 2.99 2.71 1awzA22 LYS 50 HE3 -0.44 0.06 -0.04 -0.04 2.99 2.53 1awzA22 ARG 51 H 0.10 0.06 -0.15 -0.55 8.46 7.91 1awzA22 ARG 51 HA 0.06 0.20 0.74 -0.75 4.34 4.58 1awzA22 ARG 51 HB2 0.05 0.03 0.08 -0.04 1.90 2.02 1awzA22 ARG 51 HB3 0.06 -0.01 0.04 -0.04 1.80 1.85 1awzA22 ARG 51 HG2 0.03 0.02 0.07 -0.04 1.67 1.75 1awzA22 ARG 51 HG3 0.03 0.04 0.01 -0.04 1.67 1.71 1awzA22 ARG 51 HD2 0.04 -0.03 -0.23 -0.04 3.22 2.97 1awzA22 ARG 51 HD3 0.03 0.03 -0.05 -0.04 3.22 3.20 1awzA22 SER 52 H 0.16 0.02 -0.28 -0.55 8.46 7.81 1awzA22 SER 52 HA 0.12 0.11 0.50 -0.75 4.49 4.46 1awzA22 SER 52 HB2 0.33 0.12 0.13 -0.04 3.95 4.48 1awzA22 SER 52 HB3 0.09 0.08 0.02 -0.04 3.93 4.08 1awzA22 ILE 53 H 0.25 0.20 -0.15 -0.55 8.25 8.00 1awzA22 ILE 53 HA 0.09 0.09 0.44 -0.75 4.18 4.05 1awzA22 ILE 53 HB 0.09 0.01 0.15 -0.04 1.89 2.11 1awzA22 ILE 53 HG12 0.19 0.10 0.01 -0.04 1.49 1.75 1awzA22 ILE 53 HG13 0.07 0.01 -0.09 -0.04 1.21 1.16 1awzA22 ILE 53 HG23 0.18 0.02 -0.14 -0.04 0.93 0.96 1awzA22 ILE 53 HD13 -0.52 0.02 -0.07 -0.04 0.88 0.27 1awzA22 LYS 54 H 0.09 0.38 -0.20 -0.55 8.42 8.13 1awzA22 LYS 54 HA -0.05 0.08 0.49 -0.75 4.32 4.08 1awzA22 LYS 54 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 1awzA22 LYS 54 HB3 -0.06 0.04 0.03 -0.04 1.79 1.75 1awzA22 LYS 54 HG2 -0.36 0.01 0.15 -0.04 1.46 1.21 1awzA22 LYS 54 HG3 0.01 0.10 0.16 -0.04 1.46 1.69 1awzA22 LYS 54 HD2 -0.02 -0.04 0.06 -0.04 1.69 1.64 1awzA22 LYS 54 HD3 -0.12 0.03 0.04 -0.04 1.68 1.59 1awzA22 LYS 54 HE2 0.08 -0.01 0.01 -0.04 2.99 3.03 1awzA22 LYS 54 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1awzA22 ALA 55 H 0.07 0.35 -0.43 -0.55 8.40 7.85 1awzA22 ALA 55 HA 0.02 0.02 0.45 -0.75 4.34 4.07 1awzA22 ALA 55 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1awzA22 ILE 56 H 0.08 0.41 -0.64 -0.55 8.25 7.55 1awzA22 ILE 56 HA 0.07 -0.02 0.79 -0.75 4.18 4.26 1awzA22 ILE 56 HB 0.06 0.10 0.01 -0.04 1.89 2.02 1awzA22 ILE 56 HG12 0.23 0.17 0.16 -0.04 1.49 2.01 1awzA22 ILE 56 HG13 0.21 -0.06 0.01 -0.04 1.21 1.33 1awzA22 ILE 56 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.75 1awzA22 ILE 56 HD13 0.27 -0.04 -0.05 -0.04 0.88 1.03 1awzA22 CYS 57 H 0.01 0.34 -0.18 -0.55 8.50 8.12 1awzA22 CYS 57 HA -0.01 0.10 0.32 -0.75 4.58 4.24 1awzA22 CYS 57 HB2 -0.04 -0.01 -0.20 -0.04 2.97 2.68 1awzA22 CYS 57 HB3 -0.04 0.16 -0.09 -0.04 2.97 2.95 1awzA22 GLU 58 H 0.01 -0.01 -0.40 -0.55 8.60 7.64 1awzA22 GLU 58 HA -0.00 0.12 0.64 -0.75 4.29 4.29 1awzA22 GLU 58 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 1awzA22 GLU 58 HB3 0.00 -0.09 0.13 -0.04 1.99 1.99 1awzA22 GLU 58 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 1awzA22 GLU 58 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.32 1awzA22 ASN 59 H 0.00 0.09 0.09 -0.55 8.53 8.16 1awzA22 ASN 59 HA 0.01 0.42 0.47 -0.75 4.76 4.91 1awzA22 ASN 59 HB2 0.00 -0.07 0.03 -0.04 2.88 2.80 1awzA22 ASN 59 HB3 0.01 0.03 0.14 -0.04 2.79 2.92 1awzA22 ASN 59 HD21 -0.00 -0.06 0.05 -0.04 7.03 6.98 1awzA22 ASN 59 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 1awzA22 LYS 60 H 0.01 -0.05 -0.47 -0.55 8.42 7.35 1awzA22 LYS 60 HA 0.01 0.10 0.46 -0.75 4.32 4.14 1awzA22 LYS 60 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 1awzA22 LYS 60 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 1awzA22 LYS 60 HG2 0.01 0.04 -0.01 -0.04 1.46 1.45 1awzA22 LYS 60 HG3 0.01 -0.11 0.02 -0.04 1.46 1.34 1awzA22 LYS 60 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1awzA22 LYS 60 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1awzA22 LYS 60 HE2 0.00 -0.02 0.01 -0.04 2.99 2.93 1awzA22 LYS 60 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1awzA22 ASN 61 H 0.02 0.22 0.05 -0.55 8.53 8.28 1awzA22 ASN 61 HA 0.01 0.11 0.62 -0.75 4.76 4.75 1awzA22 ASN 61 HB2 0.05 0.17 0.05 -0.04 2.88 3.11 1awzA22 ASN 61 HB3 0.02 -0.25 0.00 -0.04 2.79 2.53 1awzA22 ASN 61 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.90 1awzA22 ASN 61 HD22 0.01 0.05 -0.27 -0.04 7.74 7.49 1awzA22 GLY 62 H 0.03 0.18 0.08 -0.55 8.43 8.18 1awzA22 GLY 62 HA2 0.03 -0.02 0.51 -0.51 4.01 4.01 1awzA22 GLY 62 HA3 0.03 0.22 0.36 -0.51 4.01 4.10 1awzA22 ASN 63 H 0.02 0.33 0.21 -0.55 8.53 8.54 1awzA22 ASN 63 HA 0.02 0.17 0.75 -0.75 4.76 4.94 1awzA22 ASN 63 HB2 0.04 -0.07 -0.02 -0.04 2.88 2.80 1awzA22 ASN 63 HB3 0.03 0.02 0.08 -0.04 2.79 2.88 1awzA22 ASN 63 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.89 1awzA22 ASN 63 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.64 1awzA22 PRO 64 HA 0.04 0.21 0.68 -0.51 4.44 4.86 1awzA22 PRO 64 HB2 0.02 -0.11 0.04 -0.04 2.28 2.18 1awzA22 PRO 64 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 1awzA22 PRO 64 HG2 0.02 -0.00 0.13 -0.04 2.03 2.13 1awzA22 PRO 64 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1awzA22 PRO 64 HD2 0.02 0.09 0.26 -0.04 3.68 4.01 1awzA22 PRO 64 HD3 0.02 0.21 0.16 -0.04 3.65 4.00 1awzA22 HIS 65 H 0.10 0.55 0.16 -0.55 8.41 8.68 1awzA22 HIS 65 HA -0.01 0.17 0.81 -0.75 4.63 4.85 1awzA22 HIS 65 HB2 -0.00 -0.04 -0.20 -0.04 3.26 2.97 1awzA22 HIS 65 HB3 -0.02 -0.00 -0.28 -0.04 3.20 2.86 1awzA22 HIS 65 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.85 1awzA22 HIS 65 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 1awzA22 ARG 66 H 0.01 0.08 -0.17 -0.55 8.46 7.83 1awzA22 ARG 66 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 1awzA22 ARG 66 HB2 -0.09 0.18 0.07 -0.04 1.90 2.01 1awzA22 ARG 66 HB3 -0.05 -0.07 0.09 -0.04 1.80 1.73 1awzA22 ARG 66 HG2 -0.10 0.00 -0.26 -0.04 1.67 1.28 1awzA22 ARG 66 HG3 -0.08 0.03 -0.06 -0.04 1.67 1.53 1awzA22 ARG 66 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 1awzA22 ARG 66 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1awzA22 GLU 67 H -0.02 0.12 0.13 -0.55 8.60 8.28 1awzA22 GLU 67 HA -0.02 0.01 0.34 -0.75 4.29 3.87 1awzA22 GLU 67 HB2 -0.03 0.12 -0.02 -0.04 2.09 2.12 1awzA22 GLU 67 HB3 -0.02 0.03 0.14 -0.04 1.99 2.10 1awzA22 GLU 67 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.34 1awzA22 GLU 67 HG3 -0.03 -0.06 -0.03 -0.04 2.34 2.18 1awzA22 ASN 68 H -0.01 0.00 -0.10 -0.55 8.53 7.88 1awzA22 ASN 68 HA -0.00 -0.01 0.22 -0.75 4.76 4.22 1awzA22 ASN 68 HB2 -0.01 0.18 0.25 -0.04 2.88 3.26 1awzA22 ASN 68 HB3 -0.01 -0.09 0.07 -0.04 2.79 2.72 1awzA22 ASN 68 HD21 0.01 0.05 0.10 -0.04 7.03 7.14 1awzA22 ASN 68 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1awzA22 LEU 69 H 0.02 0.24 -0.38 -0.55 8.37 7.70 1awzA22 LEU 69 HA 0.00 0.09 0.88 -0.75 4.35 4.56 1awzA22 LEU 69 HB2 0.12 0.16 -0.13 -0.04 1.64 1.75 1awzA22 LEU 69 HB3 0.08 -0.10 -0.07 -0.04 1.64 1.51 1awzA22 LEU 69 HG 0.00 0.15 -0.20 -0.04 1.64 1.55 1awzA22 LEU 69 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1awzA22 LEU 69 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.69 1awzA22 ARG 70 H -0.01 0.46 0.16 -0.55 8.46 8.52 1awzA22 ARG 70 HA 0.03 0.15 0.95 -0.75 4.34 4.72 1awzA22 ARG 70 HB2 -0.01 -0.04 0.00 -0.04 1.90 1.81 1awzA22 ARG 70 HB3 0.01 0.22 -0.16 -0.04 1.80 1.82 1awzA22 ARG 70 HG2 0.00 -0.12 -0.54 -0.04 1.67 0.97 1awzA22 ARG 70 HG3 -0.00 -0.09 -0.18 -0.04 1.67 1.36 1awzA22 ARG 70 HD2 0.01 0.28 -0.30 -0.04 3.22 3.17 1awzA22 ARG 70 HD3 0.02 -0.05 -0.23 -0.04 3.22 2.91 1awzA22 ILE 71 H -0.03 0.35 0.15 -0.55 8.25 8.17 1awzA22 ILE 71 HA -0.14 0.10 0.85 -0.75 4.18 4.24 1awzA22 ILE 71 HB -0.37 -0.04 0.04 -0.04 1.89 1.48 1awzA22 ILE 71 HG12 -0.73 -0.06 -0.04 -0.04 1.49 0.62 1awzA22 ILE 71 HG13 -0.25 -0.01 -0.03 -0.04 1.21 0.88 1awzA22 ILE 71 HG23 -0.02 0.04 -0.12 -0.04 0.93 0.79 1awzA22 ILE 71 HD13 -0.08 0.05 -0.18 -0.04 0.88 0.62 1awzA22 SER 72 H 0.02 0.30 0.12 -0.55 8.46 8.35 1awzA22 SER 72 HA 0.06 0.18 0.75 -0.75 4.49 4.72 1awzA22 SER 72 HB2 0.20 -0.18 0.05 -0.04 3.95 3.99 1awzA22 SER 72 HB3 0.24 0.13 0.09 -0.04 3.93 4.36 1awzA22 LYS 73 H 0.02 -0.01 0.08 -0.55 8.42 7.96 1awzA22 LYS 73 HA -0.01 0.15 0.77 -0.75 4.32 4.47 1awzA22 LYS 73 HB2 0.01 0.10 -0.05 -0.04 1.87 1.88 1awzA22 LYS 73 HB3 -0.00 0.09 0.06 -0.04 1.79 1.90 1awzA22 LYS 73 HG2 -0.01 -0.07 0.13 -0.04 1.46 1.48 1awzA22 LYS 73 HG3 0.00 -0.02 0.11 -0.04 1.46 1.51 1awzA22 LYS 73 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1awzA22 LYS 73 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 1awzA22 LYS 73 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 1awzA22 LYS 73 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1awzA22 SER 74 H -0.05 -0.03 0.01 -0.55 8.46 7.84 1awzA22 SER 74 HA -0.14 0.22 0.87 -0.75 4.49 4.68 1awzA22 SER 74 HB2 -0.31 0.03 0.08 -0.04 3.95 3.71 1awzA22 SER 74 HB3 -0.11 0.05 0.04 -0.04 3.93 3.87 1awzA22 SER 75 H -0.17 0.28 -0.30 -0.55 8.46 7.73 1awzA22 SER 75 HA -0.21 -0.08 0.12 -0.75 4.49 3.56 1awzA22 SER 75 HB2 -0.18 0.01 -0.08 -0.04 3.95 3.66 1awzA22 SER 75 HB3 -0.32 0.00 -0.05 -0.04 3.93 3.53 1awzA22 PHE 76 H -0.09 0.37 0.14 -0.55 8.34 8.21 1awzA22 PHE 76 HA -0.13 0.13 0.81 -0.75 4.62 4.68 1awzA22 PHE 76 HB2 -0.12 -0.02 0.05 -0.04 3.15 3.02 1awzA22 PHE 76 HB3 -0.04 0.21 0.15 -0.04 3.06 3.34 1awzA22 PHE 76 HD2 0.01 -0.08 0.03 -0.04 7.28 7.19 1awzA22 PHE 76 HE2 0.05 -0.12 -0.05 -0.04 7.38 7.22 1awzA22 PHE 76 HZ 0.05 0.08 -0.35 -0.04 7.32 7.06 1awzA22 GLN 77 H 0.26 0.38 0.33 -0.55 8.47 8.90 1awzA22 GLN 77 HA 0.42 0.06 0.88 -0.75 4.36 4.97 1awzA22 GLN 77 HB2 0.33 0.01 0.17 -0.04 2.15 2.62 1awzA22 GLN 77 HB3 0.43 -0.00 0.01 -0.04 2.02 2.42 1awzA22 GLN 77 HG2 0.30 -0.03 0.05 -0.04 2.40 2.68 1awzA22 GLN 77 HG3 0.11 -0.02 0.02 -0.04 2.39 2.46 1awzA22 GLN 77 HE21 0.08 -0.07 0.00 -0.04 6.97 6.94 1awzA22 GLN 77 HE22 0.12 0.03 -0.03 -0.04 7.69 7.77 1awzA22 VAL 78 H 0.16 0.58 0.35 -0.55 8.24 8.79 1awzA22 VAL 78 HA -0.36 0.23 0.88 -0.75 4.13 4.13 1awzA22 VAL 78 HB -0.10 -0.10 -0.17 -0.04 2.12 1.71 1awzA22 VAL 78 HG13 -0.25 -0.03 -0.27 -0.04 0.97 0.38 1awzA22 VAL 78 HG23 -0.30 0.03 -0.28 -0.04 0.95 0.36 1awzA22 THR 79 H -0.18 0.64 0.09 -0.55 8.28 8.27 1awzA22 THR 79 HA 0.10 0.01 0.47 -0.75 4.39 4.22 1awzA22 THR 79 HB 0.48 0.06 0.11 -0.04 4.32 4.94 1awzA22 THR 79 HG23 0.25 -0.04 -0.27 -0.04 1.22 1.12 1awzA22 THR 80 H 0.02 0.48 -0.05 -0.55 8.28 8.19 1awzA22 THR 80 HA -0.02 0.09 0.72 -0.75 4.39 4.43 1awzA22 THR 80 HB 0.02 0.12 0.18 -0.04 4.32 4.60 1awzA22 THR 80 HG23 0.06 0.03 -0.21 -0.04 1.22 1.06 1awzA22 CYS 81 H 0.04 0.56 0.22 -0.55 8.50 8.78 1awzA22 CYS 81 HA 0.10 -0.01 0.53 -0.75 4.58 4.45 1awzA22 CYS 81 HB2 -0.03 0.17 0.19 -0.04 2.97 3.26 1awzA22 CYS 81 HB3 -0.14 -0.04 -0.12 -0.04 2.97 2.62 1awzA22 LYS 82 H 0.16 0.51 0.24 -0.55 8.42 8.78 1awzA22 LYS 82 HA 0.15 0.22 0.98 -0.75 4.32 4.92 1awzA22 LYS 82 HB2 0.08 -0.01 -0.12 -0.04 1.87 1.78 1awzA22 LYS 82 HB3 0.09 -0.01 0.10 -0.04 1.79 1.93 1awzA22 LYS 82 HG2 0.08 0.15 0.11 -0.04 1.46 1.76 1awzA22 LYS 82 HG3 0.06 0.02 0.01 -0.04 1.46 1.51 1awzA22 LYS 82 HD2 0.03 -0.09 -0.09 -0.04 1.69 1.50 1awzA22 LYS 82 HD3 0.10 -0.01 -0.50 -0.04 1.68 1.23 1awzA22 LYS 82 HE2 0.06 0.09 0.02 -0.04 2.99 3.12 1awzA22 LYS 82 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 1awzA22 LEU 83 H 0.17 0.72 0.31 -0.55 8.37 9.01 1awzA22 LEU 83 HA -0.10 -0.00 0.54 -0.75 4.35 4.04 1awzA22 LEU 83 HB2 0.03 0.26 0.12 -0.04 1.64 2.00 1awzA22 LEU 83 HB3 0.01 -0.01 0.27 -0.04 1.64 1.87 1awzA22 LEU 83 HG -0.14 -0.26 -0.16 -0.04 1.64 1.04 1awzA22 LEU 83 HD13 -0.49 0.07 -0.07 -0.04 0.93 0.40 1awzA22 LEU 83 HD23 -0.11 0.05 -0.18 -0.04 0.89 0.61 1awzA22 HIS 84 H 0.01 0.60 0.35 -0.55 8.41 8.83 1awzA22 HIS 84 HA -0.02 0.07 0.86 -0.75 4.63 4.78 1awzA22 HIS 84 HB2 0.01 0.07 -0.08 -0.04 3.26 3.22 1awzA22 HIS 84 HB3 0.01 -0.02 0.22 -0.04 3.20 3.36 1awzA22 HIS 84 HD2 -0.00 0.01 0.00 -0.04 6.97 6.94 1awzA22 HIS 84 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 1awzA22 GLY 85 H -0.13 0.07 0.08 -0.55 8.43 7.90 1awzA22 GLY 85 HA2 -0.29 0.10 0.49 -0.51 4.01 3.79 1awzA22 GLY 85 HA3 -0.16 0.02 0.32 -0.51 4.01 3.68 1awzA22 GLY 86 H -0.11 0.06 0.12 -0.55 8.43 7.96 1awzA22 GLY 86 HA2 -0.07 0.05 0.28 -0.51 4.01 3.76 1awzA22 GLY 86 HA3 -0.06 0.18 0.74 -0.51 4.01 4.36 1awzA22 SER 87 H -0.12 -0.01 0.00 -0.55 8.46 7.79 1awzA22 SER 87 HA -0.04 0.21 0.86 -0.75 4.49 4.76 1awzA22 SER 87 HB2 -0.04 0.39 0.08 -0.04 3.95 4.33 1awzA22 SER 87 HB3 -0.05 0.02 -0.03 -0.04 3.93 3.83 1awzA22 PRO 88 HA -0.33 0.16 0.54 -0.51 4.44 4.30 1awzA22 PRO 88 HB2 -1.42 0.02 -0.08 -0.04 2.28 0.75 1awzA22 PRO 88 HB3 -0.58 0.03 0.06 -0.04 2.02 1.48 1awzA22 PRO 88 HG2 -0.19 0.03 0.01 -0.04 2.03 1.84 1awzA22 PRO 88 HG3 -0.20 0.01 -0.07 -0.04 2.03 1.73 1awzA22 PRO 88 HD2 -0.06 0.09 0.19 -0.04 3.68 3.85 1awzA22 PRO 88 HD3 -0.09 0.25 -0.18 -0.04 3.65 3.59 1awzA22 TRP 89 H -0.09 0.08 -0.10 -0.55 7.97 7.31 1awzA22 TRP 89 HA -0.01 0.13 0.79 -0.75 4.62 4.78 1awzA22 TRP 89 HB2 -0.02 0.00 -0.01 -0.04 3.23 3.16 1awzA22 TRP 89 HB3 -0.01 0.07 0.08 -0.04 3.23 3.34 1awzA22 TRP 89 HD1 -0.01 0.01 0.01 -0.04 7.22 7.19 1awzA22 TRP 89 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.12 1awzA22 TRP 89 HE3 0.00 0.06 0.07 -0.04 7.59 7.68 1awzA22 TRP 89 HZ2 -0.00 -0.02 -0.03 -0.04 7.44 7.35 1awzA22 TRP 89 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.09 1awzA22 TRP 89 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1awzA22 PRO 90 HA 0.06 0.03 0.22 -0.51 4.44 4.24 1awzA22 PRO 90 HB2 0.07 -0.02 -0.06 -0.04 2.28 2.23 1awzA22 PRO 90 HB3 0.09 0.10 -0.01 -0.04 2.02 2.15 1awzA22 PRO 90 HG2 0.13 -0.01 0.09 -0.04 2.03 2.20 1awzA22 PRO 90 HG3 0.13 0.00 0.00 -0.04 2.03 2.13 1awzA22 PRO 90 HD2 0.46 0.03 0.26 -0.04 3.68 4.39 1awzA22 PRO 90 HD3 0.22 0.22 0.27 -0.04 3.65 4.32 1awzA22 PRO 91 HA 0.04 0.02 0.37 -0.51 4.44 4.36 1awzA22 PRO 91 HB2 0.00 0.06 -0.10 -0.04 2.28 2.21 1awzA22 PRO 91 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1awzA22 PRO 91 HG2 0.02 0.01 0.05 -0.04 2.03 2.06 1awzA22 PRO 91 HG3 0.02 0.00 0.02 -0.04 2.03 2.04 1awzA22 PRO 91 HD2 0.03 0.05 0.29 -0.04 3.68 4.02 1awzA22 PRO 91 HD3 0.04 0.16 0.19 -0.04 3.65 3.99 1awzA22 CYS 92 H -0.00 0.10 0.17 -0.55 8.50 8.22 1awzA22 CYS 92 HA -0.16 0.28 0.70 -0.75 4.58 4.64 1awzA22 CYS 92 HB2 -0.21 -0.08 -0.06 -0.04 2.97 2.59 1awzA22 CYS 92 HB3 -0.78 0.00 -0.06 -0.04 2.97 2.09 1awzA22 GLN 93 H -0.29 0.20 0.01 -0.55 8.47 7.84 1awzA22 GLN 93 HA -0.07 0.15 0.87 -0.75 4.36 4.56 1awzA22 GLN 93 HB2 -0.14 -0.11 0.10 -0.04 2.15 1.96 1awzA22 GLN 93 HB3 -0.07 0.09 0.09 -0.04 2.02 2.08 1awzA22 GLN 93 HG2 -0.05 0.02 -0.04 -0.04 2.40 2.29 1awzA22 GLN 93 HG3 -0.08 0.02 -0.22 -0.04 2.39 2.06 1awzA22 GLN 93 HE21 -0.07 0.03 -0.10 -0.04 6.97 6.79 1awzA22 GLN 93 HE22 -0.07 0.06 -0.01 -0.04 7.69 7.62 1awzA22 TYR 94 H 0.04 0.21 -0.10 -0.55 8.29 7.90 1awzA22 TYR 94 HA 0.04 0.21 0.70 -0.75 4.56 4.75 1awzA22 TYR 94 HB2 0.00 -0.08 -0.14 -0.04 3.06 2.80 1awzA22 TYR 94 HB3 0.03 -0.02 -0.31 -0.04 2.98 2.63 1awzA22 TYR 94 HD2 0.01 -0.03 -0.40 -0.04 7.15 6.69 1awzA22 TYR 94 HE2 0.00 0.13 -0.14 -0.04 6.85 6.80 1awzA22 ARG 95 H 0.17 0.60 0.32 -0.55 8.46 9.00 1awzA22 ARG 95 HA 0.12 -0.02 0.97 -0.75 4.34 4.65 1awzA22 ARG 95 HB2 0.14 0.09 0.16 -0.04 1.90 2.24 1awzA22 ARG 95 HB3 0.08 0.03 -0.00 -0.04 1.80 1.87 1awzA22 ARG 95 HG2 0.17 0.01 0.03 -0.04 1.67 1.84 1awzA22 ARG 95 HG3 0.10 -0.09 0.04 -0.04 1.67 1.69 1awzA22 ARG 95 HD2 0.09 -0.13 -0.39 -0.04 3.22 2.76 1awzA22 ARG 95 HD3 0.27 0.17 0.09 -0.04 3.22 3.71 1awzA22 ALA 96 H 0.10 0.00 0.05 -0.55 8.40 8.00 1awzA22 ALA 96 HA 0.11 0.12 0.40 -0.75 4.34 4.22 1awzA22 ALA 96 HB3 0.12 0.00 -0.23 -0.04 1.41 1.25 1awzA22 THR 97 H 0.08 0.61 0.10 -0.55 8.28 8.52 1awzA22 THR 97 HA 0.04 0.13 0.85 -0.75 4.39 4.65 1awzA22 THR 97 HB 0.04 0.05 0.23 -0.04 4.32 4.60 1awzA22 THR 97 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 1awzA22 ALA 98 H 0.05 0.20 -0.06 -0.55 8.40 8.04 1awzA22 ALA 98 HA 0.06 -0.01 0.68 -0.75 4.34 4.32 1awzA22 ALA 98 HB3 0.07 0.02 0.11 -0.04 1.41 1.58 1awzA22 GLY 99 H 0.06 0.56 0.29 -0.55 8.43 8.79 1awzA22 GLY 99 HA2 0.08 0.13 0.57 -0.51 4.01 4.28 1awzA22 GLY 99 HA3 0.05 0.00 0.26 -0.51 4.01 3.82 1awzA22 PHE 100 H 0.15 0.26 -0.03 -0.55 8.34 8.16 1awzA22 PHE 100 HA 0.02 0.13 0.81 -0.75 4.62 4.84 1awzA22 PHE 100 HB2 0.02 0.02 -0.10 -0.04 3.15 3.05 1awzA22 PHE 100 HB3 0.01 -0.03 0.11 -0.04 3.06 3.11 1awzA22 PHE 100 HD2 0.02 -0.06 -0.07 -0.04 7.28 7.14 1awzA22 PHE 100 HE2 -0.00 -0.04 -0.12 -0.04 7.38 7.18 1awzA22 PHE 100 HZ -0.04 0.02 -0.09 -0.04 7.32 7.17 1awzA22 ARG 101 H -0.16 0.50 0.14 -0.55 8.46 8.38 1awzA22 ARG 101 HA -0.04 0.15 0.90 -0.75 4.34 4.59 1awzA22 ARG 101 HB2 -0.04 -0.08 -0.20 -0.04 1.90 1.54 1awzA22 ARG 101 HB3 -0.07 0.00 -0.23 -0.04 1.80 1.46 1awzA22 ARG 101 HG2 0.07 0.08 0.01 -0.04 1.67 1.79 1awzA22 ARG 101 HG3 0.05 -0.00 -0.02 -0.04 1.67 1.66 1awzA22 ARG 101 HD2 0.11 -0.02 -0.12 -0.04 3.22 3.15 1awzA22 ARG 101 HD3 0.34 -0.02 -0.16 -0.04 3.22 3.35 1awzA22 ASN 102 H -0.02 0.20 0.13 -0.55 8.53 8.29 1awzA22 ASN 102 HA 0.05 -0.03 0.68 -0.75 4.76 4.71 1awzA22 ASN 102 HB2 0.02 0.18 -0.12 -0.04 2.88 2.91 1awzA22 ASN 102 HB3 -0.02 -0.04 -0.09 -0.04 2.79 2.60 1awzA22 ASN 102 HD21 0.02 0.03 0.07 -0.04 7.03 7.11 1awzA22 ASN 102 HD22 -0.02 -0.05 0.10 -0.04 7.74 7.74 1awzA22 VAL 103 H 0.21 0.11 0.13 -0.55 8.24 8.13 1awzA22 VAL 103 HA 0.34 0.12 0.39 -0.75 4.13 4.22 1awzA22 VAL 103 HB 0.22 0.09 -0.13 -0.04 2.12 2.25 1awzA22 VAL 103 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 1awzA22 VAL 103 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.82 1awzA22 VAL 104 H 0.04 0.19 0.17 -0.55 8.24 8.08 1awzA22 VAL 104 HA -0.08 0.30 1.03 -0.75 4.13 4.63 1awzA22 VAL 104 HB -0.21 -0.07 0.19 -0.04 2.12 1.99 1awzA22 VAL 104 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.61 1awzA22 VAL 104 HG23 -0.24 0.01 -0.03 -0.04 0.95 0.65 1awzA22 VAL 105 H -0.02 0.66 0.22 -0.55 8.24 8.54 1awzA22 VAL 105 HA -0.05 0.12 0.98 -0.75 4.13 4.43 1awzA22 VAL 105 HB -0.10 0.06 0.04 -0.04 2.12 2.08 1awzA22 VAL 105 HG13 0.14 -0.00 -0.13 -0.04 0.97 0.93 1awzA22 VAL 105 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1awzA22 ALA 106 H -0.16 0.45 0.05 -0.55 8.40 8.20 1awzA22 ALA 106 HA -0.04 0.16 0.98 -0.75 4.34 4.69 1awzA22 ALA 106 HB3 -0.01 -0.00 -0.05 -0.04 1.41 1.30 1awzA22 CYS 107 H -0.04 0.31 0.15 -0.55 8.50 8.37 1awzA22 CYS 107 HA -0.12 -0.04 1.08 -0.75 4.58 4.74 1awzA22 CYS 107 HB2 -0.08 -0.02 -0.31 -0.04 2.97 2.52 1awzA22 CYS 107 HB3 -0.07 -0.00 -0.26 -0.04 2.97 2.60 1awzA22 GLU 108 H -0.09 0.73 0.33 -0.55 8.60 9.02 1awzA22 GLU 108 HA -0.03 0.07 0.55 -0.75 4.29 4.13 1awzA22 GLU 108 HB2 -0.01 0.11 -0.07 -0.04 2.09 2.09 1awzA22 GLU 108 HB3 -0.05 0.00 0.07 -0.04 1.99 1.97 1awzA22 GLU 108 HG2 -0.01 0.01 0.00 -0.04 2.34 2.31 1awzA22 GLU 108 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.19 1awzA22 ASN 109 H -0.04 0.20 0.12 -0.55 8.53 8.27 1awzA22 ASN 109 HA -0.04 0.05 0.34 -0.75 4.76 4.36 1awzA22 ASN 109 HB2 -0.04 0.01 0.18 -0.04 2.88 2.99 1awzA22 ASN 109 HB3 -0.04 -0.01 -0.03 -0.04 2.79 2.66 1awzA22 ASN 109 HD21 -0.04 -0.08 -0.15 -0.04 7.03 6.72 1awzA22 ASN 109 HD22 -0.06 0.05 0.02 -0.04 7.74 7.72 1awzA22 GLY 110 H -0.07 0.07 -0.49 -0.55 8.43 7.40 1awzA22 GLY 110 HA2 -0.06 0.02 0.17 -0.51 4.01 3.62 1awzA22 GLY 110 HA3 -0.08 0.19 0.80 -0.51 4.01 4.41 1awzA22 LEU 111 H -0.12 0.32 -0.10 -0.55 8.37 7.92 1awzA22 LEU 111 HA -0.40 0.20 0.86 -0.75 4.35 4.26 1awzA22 LEU 111 HB2 -0.15 0.09 0.13 -0.04 1.64 1.66 1awzA22 LEU 111 HB3 -0.19 0.02 -0.19 -0.04 1.64 1.24 1awzA22 LEU 111 HG -1.00 0.01 0.03 -0.04 1.64 0.65 1awzA22 LEU 111 HD13 -0.26 0.03 -0.15 -0.04 0.93 0.51 1awzA22 LEU 111 HD23 -0.04 -0.04 0.10 -0.04 0.89 0.88 1awzA22 PRO 112 HA -0.16 -0.01 0.60 -0.51 4.44 4.36 1awzA22 PRO 112 HB2 -0.14 0.09 -0.05 -0.04 2.28 2.13 1awzA22 PRO 112 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.89 1awzA22 PRO 112 HG2 0.45 0.01 0.02 -0.04 2.03 2.47 1awzA22 PRO 112 HG3 0.15 0.15 -0.17 -0.04 2.03 2.12 1awzA22 PRO 112 HD2 -0.30 0.06 0.21 -0.04 3.68 3.61 1awzA22 PRO 112 HD3 -0.09 0.22 0.03 -0.04 3.65 3.77 1awzA22 VAL 113 H -0.31 0.37 0.44 -0.55 8.24 8.18 1awzA22 VAL 113 HA -0.23 0.08 0.45 -0.75 4.13 3.68 1awzA22 VAL 113 HB -0.80 -0.02 -0.01 -0.04 2.12 1.24 1awzA22 VAL 113 HG13 -0.15 -0.00 -0.09 -0.04 0.97 0.68 1awzA22 VAL 113 HG23 -0.24 0.01 0.05 -0.04 0.95 0.74 1awzA22 HIS 114 H -0.58 0.38 0.24 -0.55 8.41 7.91 1awzA22 HIS 114 HA -0.22 0.18 0.81 -0.75 4.63 4.65 1awzA22 HIS 114 HB2 -0.17 -0.02 -0.05 -0.04 3.26 2.99 1awzA22 HIS 114 HB3 -0.10 -0.02 0.12 -0.04 3.20 3.15 1awzA22 HIS 114 HD2 -0.02 0.03 0.01 -0.04 6.97 6.95 1awzA22 HIS 114 HE1 -0.05 -0.03 -0.09 -0.04 7.75 7.55 1awzA22 LEU 115 H 0.01 0.29 0.21 -0.55 8.37 8.33 1awzA22 LEU 115 HA -0.09 0.10 1.03 -0.75 4.35 4.63 1awzA22 LEU 115 HB2 0.09 0.02 -0.14 -0.04 1.64 1.57 1awzA22 LEU 115 HB3 -0.14 -0.03 -0.10 -0.04 1.64 1.33 1awzA22 LEU 115 HG -0.05 0.10 -0.11 -0.04 1.64 1.54 1awzA22 LEU 115 HD13 0.25 -0.00 0.12 -0.04 0.93 1.26 1awzA22 LEU 115 HD23 -0.42 -0.00 -0.03 -0.04 0.89 0.40 1awzA22 ASP 116 H -0.16 0.41 0.21 -0.55 8.40 8.32 1awzA22 ASP 116 HA -0.13 0.14 0.94 -0.75 4.63 4.83 1awzA22 ASP 116 HB2 -0.23 0.08 0.16 -0.04 2.71 2.67 1awzA22 ASP 116 HB3 -0.19 -0.15 0.05 -0.04 2.70 2.37 1awzA22 GLN 117 H -0.13 0.25 0.12 -0.55 8.47 8.16 1awzA22 GLN 117 HA -0.21 0.18 0.64 -0.75 4.36 4.22 1awzA22 GLN 117 HB2 -0.02 0.02 -0.01 -0.04 2.15 2.10 1awzA22 GLN 117 HB3 0.03 0.07 0.05 -0.04 2.02 2.14 1awzA22 GLN 117 HG2 -0.03 -0.02 -0.27 -0.04 2.40 2.03 1awzA22 GLN 117 HG3 0.05 0.05 -0.03 -0.04 2.39 2.41 1awzA22 GLN 117 HE21 0.28 -0.07 -0.07 -0.04 6.97 7.07 1awzA22 GLN 117 HE22 0.16 0.03 0.01 -0.04 7.69 7.85 1awzA22 SER 118 H -0.21 0.07 -0.18 -0.55 8.46 7.59 1awzA22 SER 118 HA -0.05 0.34 0.37 -0.75 4.49 4.40 1awzA22 SER 118 HB2 -0.09 -0.05 0.02 -0.04 3.95 3.79 1awzA22 SER 118 HB3 -0.04 0.13 0.07 -0.04 3.93 4.05 1awzA22 ILE 119 H -0.30 0.05 -0.17 -0.55 8.25 7.28 1awzA22 ILE 119 HA -0.01 0.17 0.60 -0.75 4.18 4.18 1awzA22 ILE 119 HB 0.09 0.04 -0.08 -0.04 1.89 1.89 1awzA22 ILE 119 HG12 -1.17 0.02 -0.07 -0.04 1.49 0.23 1awzA22 ILE 119 HG13 -0.39 0.02 -0.01 -0.04 1.21 0.78 1awzA22 ILE 119 HG23 -0.02 0.01 0.01 -0.04 0.93 0.89 1awzA22 ILE 119 HD13 -0.31 -0.01 0.00 -0.04 0.88 0.52 1awzA22 PHE 120 H -0.08 0.10 -0.74 -0.55 8.34 7.06 1awzA22 PHE 120 HA 0.00 0.17 0.51 -0.75 4.62 4.55 1awzA22 PHE 120 HB2 -0.01 0.05 0.04 -0.04 3.15 3.18 1awzA22 PHE 120 HB3 -0.01 -0.00 0.03 -0.04 3.06 3.04 1awzA22 PHE 120 HD2 -0.03 0.02 -0.25 -0.04 7.28 6.98 1awzA22 PHE 120 HE2 -0.06 0.05 -0.06 -0.04 7.38 7.27 1awzA22 PHE 120 HZ -0.05 -0.12 0.00 -0.04 7.32 7.11 1awzA22 ARG 121 H 0.11 0.26 -0.85 -0.55 8.46 7.43 1awzA22 ARG 121 HA 0.05 0.01 0.13 -0.75 4.34 3.78 1awzA22 ARG 121 HB2 0.04 -0.02 0.05 -0.04 1.90 1.93 1awzA22 ARG 121 HB3 0.06 -0.02 -0.04 -0.04 1.80 1.76 1awzA22 ARG 121 HG2 0.08 -0.02 -0.37 -0.04 1.67 1.31 1awzA22 ARG 121 HG3 0.06 0.06 0.09 -0.04 1.67 1.84 1awzA22 ARG 121 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.14 1awzA22 ARG 121 HD3 0.04 0.02 -0.03 -0.04 3.22 3.22 1awzA22 ARG 122 H 0.03 0.25 -0.26 -0.55 8.46 7.93 1awzA22 ARG 122 HA 0.02 0.15 0.45 -0.75 4.34 4.20 1awzA22 ARG 122 HB2 0.03 0.12 -0.10 -0.04 1.90 1.91 1awzA22 ARG 122 HB3 -0.00 -0.07 -0.00 -0.04 1.80 1.69 1awzA22 ARG 122 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1awzA22 ARG 122 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 1awzA22 ARG 122 HD2 -0.01 -0.05 -0.11 -0.04 3.22 3.01 1awzA22 ARG 122 HD3 -0.00 -0.06 -0.32 -0.04 3.22 2.80 1awzA22 PRO 123 HA 0.00 0.16 0.41 -0.51 4.44 4.51 1awzA22 PRO 123 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1awzA22 PRO 123 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1awzA22 PRO 123 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1awzA22 PRO 123 HG3 0.01 0.03 -0.05 -0.04 2.03 1.98 1awzA22 PRO 123 HD2 0.01 0.14 0.04 -0.04 3.68 3.83 1awzA22 PRO 123 HD3 0.02 0.10 -0.27 -0.04 3.65 3.46