============================================================================= 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 3.605 -4.734 9.790 -99.200 -91.000 HIS 8 0.900 3.400 3.299 3.871 -99.200 -91.000 PHE 9 1.000 -2.147 -1.635 11.198 -99.200 -91.000 HIS 13 0.900 -3.976 2.538 12.790 -99.200 -91.000 TYR 14 0.840 4.257 -1.335 17.359 -99.200 -91.000 TYR 25 0.840 0.642 8.553 23.548 -99.200 -91.000 PHE 45 1.000 -1.255 7.287 17.583 -99.200 -91.000 HIS 47 0.900 -0.334 2.518 23.084 -99.200 -91.000 HIS 65 0.900 -14.358 -10.204 14.477 -99.200 -91.000 PHE 76 1.000 -1.813 -6.394 20.378 -99.200 -91.000 HIS 84 0.900 -12.431 15.066 22.873 -99.200 -91.000 TRP 89 1.040 -8.674 23.685 8.206 -99.200 -91.000 TRP6 89 1.020 -7.542 22.472 6.550 -99.200 -91.000 TYR 94 0.840 -5.624 14.955 17.818 -99.200 -91.000 PHE 100 1.000 -3.888 -4.538 28.077 -99.200 -91.000 HIS 114 0.900 -8.615 -1.883 7.516 -99.200 -91.000 PHE 120 1.000 -9.431 0.284 18.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awzA8 GLN 1 HA -0.01 -0.03 0.22 -0.75 4.36 3.78 1awzA8 GLN 1 HB2 -0.01 0.02 0.05 -0.04 2.15 2.18 1awzA8 GLN 1 HB3 -0.01 -0.19 -0.02 -0.04 2.02 1.77 1awzA8 GLN 1 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 1awzA8 GLN 1 HG3 -0.00 0.04 0.05 -0.04 2.39 2.43 1awzA8 GLN 1 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 1awzA8 GLN 1 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 1awzA8 ASP 2 H -0.02 0.23 0.00 -0.55 8.40 8.06 1awzA8 ASP 2 HA -0.02 0.10 0.86 -0.75 4.63 4.82 1awzA8 ASP 2 HB2 -0.02 0.08 0.16 -0.04 2.71 2.89 1awzA8 ASP 2 HB3 -0.00 0.00 0.22 -0.04 2.70 2.88 1awzA8 ASN 3 H -0.01 0.25 -0.20 -0.55 8.53 8.02 1awzA8 ASN 3 HA 0.03 0.22 0.83 -0.75 4.76 5.09 1awzA8 ASN 3 HB2 0.00 0.05 -0.01 -0.04 2.88 2.89 1awzA8 ASN 3 HB3 0.02 0.05 0.12 -0.04 2.79 2.93 1awzA8 ASN 3 HD21 -0.06 0.01 0.03 -0.04 7.03 6.96 1awzA8 ASN 3 HD22 -0.06 0.05 -0.02 -0.04 7.74 7.66 1awzA8 SER 4 H -0.04 -0.01 -0.04 -0.55 8.46 7.83 1awzA8 SER 4 HA -0.14 0.21 0.80 -0.75 4.49 4.61 1awzA8 SER 4 HB2 -0.14 0.05 0.05 -0.04 3.95 3.87 1awzA8 SER 4 HB3 -0.34 0.07 0.03 -0.04 3.93 3.65 1awzA8 ARG 5 H -0.06 -0.08 -0.16 -0.55 8.46 7.61 1awzA8 ARG 5 HA -0.07 0.13 0.44 -0.75 4.34 4.09 1awzA8 ARG 5 HB2 0.02 0.05 0.11 -0.04 1.90 2.04 1awzA8 ARG 5 HB3 0.03 0.13 0.07 -0.04 1.80 1.99 1awzA8 ARG 5 HG2 -0.03 -0.07 0.10 -0.04 1.67 1.63 1awzA8 ARG 5 HG3 -0.01 0.03 0.09 -0.04 1.67 1.75 1awzA8 ARG 5 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 1awzA8 ARG 5 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1awzA8 TYR 6 H 0.20 0.05 -0.37 -0.55 8.29 7.62 1awzA8 TYR 6 HA 0.20 0.18 0.40 -0.75 4.56 4.58 1awzA8 TYR 6 HB2 0.04 0.28 0.16 -0.04 3.06 3.50 1awzA8 TYR 6 HB3 0.02 -0.11 0.08 -0.04 2.98 2.93 1awzA8 TYR 6 HD2 0.08 0.11 -0.04 -0.04 7.15 7.26 1awzA8 TYR 6 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1awzA8 THR 7 H 0.18 0.24 -0.31 -0.55 8.28 7.84 1awzA8 THR 7 HA -0.13 0.07 0.43 -0.75 4.39 4.01 1awzA8 THR 7 HB 0.10 0.01 0.11 -0.04 4.32 4.49 1awzA8 THR 7 HG23 0.21 0.03 0.06 -0.04 1.22 1.47 1awzA8 HIS 8 H 0.09 0.30 -0.45 -0.55 8.41 7.80 1awzA8 HIS 8 HA 0.03 0.13 0.73 -0.75 4.63 4.76 1awzA8 HIS 8 HB2 0.09 0.04 0.10 -0.04 3.26 3.45 1awzA8 HIS 8 HB3 0.06 0.00 0.04 -0.04 3.20 3.26 1awzA8 HIS 8 HD2 0.05 -0.02 -0.02 -0.04 6.97 6.93 1awzA8 HIS 8 HE1 0.04 -0.05 0.00 -0.04 7.75 7.70 1awzA8 PHE 9 H 0.25 0.36 -0.19 -0.55 8.34 8.21 1awzA8 PHE 9 HA 0.12 0.05 0.48 -0.75 4.62 4.52 1awzA8 PHE 9 HB2 0.01 0.12 -0.02 -0.04 3.15 3.22 1awzA8 PHE 9 HB3 -0.05 0.15 0.13 -0.04 3.06 3.25 1awzA8 PHE 9 HD2 -0.17 0.05 -0.11 -0.04 7.28 7.01 1awzA8 PHE 9 HE2 -0.47 -0.02 -0.14 -0.04 7.38 6.71 1awzA8 PHE 9 HZ -0.24 -0.05 -0.13 -0.04 7.32 6.85 1awzA8 LEU 10 H -0.17 0.48 -0.24 -0.55 8.37 7.90 1awzA8 LEU 10 HA -0.49 -0.12 0.39 -0.75 4.35 3.37 1awzA8 LEU 10 HB2 -0.47 0.16 0.17 -0.04 1.64 1.46 1awzA8 LEU 10 HB3 -0.13 0.16 -0.08 -0.04 1.64 1.55 1awzA8 LEU 10 HG -0.21 -0.08 0.10 -0.04 1.64 1.41 1awzA8 LEU 10 HD13 -0.96 -0.02 -0.05 -0.04 0.93 -0.15 1awzA8 LEU 10 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1awzA8 THR 11 H 0.00 0.23 -0.46 -0.55 8.28 7.50 1awzA8 THR 11 HA 0.01 0.07 0.61 -0.75 4.39 4.33 1awzA8 THR 11 HB 0.01 0.08 0.17 -0.04 4.32 4.54 1awzA8 THR 11 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1awzA8 GLN 12 H -0.01 0.40 -0.13 -0.55 8.47 8.19 1awzA8 GLN 12 HA -0.10 0.12 0.33 -0.75 4.36 3.95 1awzA8 GLN 12 HB2 -0.23 -0.05 0.08 -0.04 2.15 1.92 1awzA8 GLN 12 HB3 -0.06 0.00 0.04 -0.04 2.02 1.96 1awzA8 GLN 12 HG2 0.13 0.13 0.13 -0.04 2.40 2.75 1awzA8 GLN 12 HG3 -0.22 -0.05 -0.11 -0.04 2.39 1.96 1awzA8 GLN 12 HE21 -0.09 -0.01 0.01 -0.04 6.97 6.84 1awzA8 GLN 12 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1awzA8 HIS 13 H -0.12 0.10 -0.45 -0.55 8.41 7.39 1awzA8 HIS 13 HA -0.44 0.25 0.98 -0.75 4.63 4.66 1awzA8 HIS 13 HB2 -0.68 0.02 0.02 -0.04 3.26 2.58 1awzA8 HIS 13 HB3 -0.27 -0.14 -0.00 -0.04 3.20 2.75 1awzA8 HIS 13 HD2 -0.14 0.15 0.11 -0.04 6.97 7.04 1awzA8 HIS 13 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.72 1awzA8 TYR 14 H -0.10 0.11 0.12 -0.55 8.29 7.88 1awzA8 TYR 14 HA -0.10 -0.03 0.26 -0.75 4.56 3.94 1awzA8 TYR 14 HB2 -0.30 -0.10 0.11 -0.04 3.06 2.73 1awzA8 TYR 14 HB3 -0.14 0.16 0.19 -0.04 2.98 3.15 1awzA8 TYR 14 HD2 -0.08 0.05 -0.13 -0.04 7.15 6.95 1awzA8 TYR 14 HE2 0.04 -0.03 -0.18 -0.04 6.85 6.64 1awzA8 ASP 15 H -0.02 0.76 0.17 -0.55 8.40 8.76 1awzA8 ASP 15 HA -0.18 0.05 0.61 -0.75 4.63 4.36 1awzA8 ASP 15 HB2 0.11 0.12 -0.07 -0.04 2.71 2.83 1awzA8 ASP 15 HB3 0.29 -0.02 0.03 -0.04 2.70 2.97 1awzA8 ALA 16 H -0.59 0.17 0.01 -0.55 8.40 7.44 1awzA8 ALA 16 HA -0.47 -0.05 0.32 -0.75 4.34 3.38 1awzA8 ALA 16 HB3 -0.19 0.01 0.11 -0.04 1.41 1.29 1awzA8 LYS 17 H -0.13 0.19 -0.15 -0.55 8.42 7.77 1awzA8 LYS 17 HA -0.13 0.11 0.17 -0.75 4.32 3.72 1awzA8 LYS 17 HB2 -0.04 -0.00 -0.00 -0.04 1.87 1.79 1awzA8 LYS 17 HB3 -0.09 -0.00 -0.01 -0.04 1.79 1.65 1awzA8 LYS 17 HG2 -0.06 -0.07 -0.01 -0.04 1.46 1.28 1awzA8 LYS 17 HG3 -0.16 0.09 -0.02 -0.04 1.46 1.32 1awzA8 LYS 17 HD2 -0.00 0.04 0.09 -0.04 1.69 1.78 1awzA8 LYS 17 HD3 0.03 -0.04 0.06 -0.04 1.68 1.69 1awzA8 LYS 17 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.98 1awzA8 LYS 17 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1awzA8 PRO 18 HA -0.48 0.08 0.28 -0.51 4.44 3.81 1awzA8 PRO 18 HB2 -0.66 -0.06 -0.37 -0.04 2.28 1.15 1awzA8 PRO 18 HB3 -1.88 0.02 0.09 -0.04 2.02 0.20 1awzA8 PRO 18 HG2 -0.98 -0.02 -0.14 -0.04 2.03 0.85 1awzA8 PRO 18 HG3 -1.25 0.09 -0.09 -0.04 2.03 0.74 1awzA8 PRO 18 HD2 -0.59 0.09 0.07 -0.04 3.68 3.20 1awzA8 PRO 18 HD3 -0.84 0.32 -0.11 -0.04 3.65 2.98 1awzA8 GLN 19 H -0.40 0.08 0.16 -0.55 8.47 7.76 1awzA8 GLN 19 HA -0.11 0.16 0.65 -0.75 4.36 4.30 1awzA8 GLN 19 HB2 0.01 -0.17 0.22 -0.04 2.15 2.17 1awzA8 GLN 19 HB3 -0.03 0.01 0.03 -0.04 2.02 2.00 1awzA8 GLN 19 HG2 0.07 0.01 0.09 -0.04 2.40 2.54 1awzA8 GLN 19 HG3 0.04 0.00 0.05 -0.04 2.39 2.44 1awzA8 GLN 19 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 1awzA8 GLN 19 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 1awzA8 GLY 20 H -0.20 0.17 0.19 -0.55 8.43 8.04 1awzA8 GLY 20 HA2 -0.17 0.25 0.21 -0.51 4.01 3.80 1awzA8 GLY 20 HA3 -0.09 -0.00 0.31 -0.51 4.01 3.72 1awzA8 ARG 21 H -0.08 0.24 -0.02 -0.55 8.46 8.05 1awzA8 ARG 21 HA -0.07 0.19 0.92 -0.75 4.34 4.63 1awzA8 ARG 21 HB2 -0.02 0.02 0.17 -0.04 1.90 2.03 1awzA8 ARG 21 HB3 0.04 -0.01 0.09 -0.04 1.80 1.89 1awzA8 ARG 21 HG2 0.04 0.05 -0.04 -0.04 1.67 1.67 1awzA8 ARG 21 HG3 -0.18 0.06 -0.12 -0.04 1.67 1.39 1awzA8 ARG 21 HD2 -0.19 0.08 -0.15 -0.04 3.22 2.92 1awzA8 ARG 21 HD3 -0.17 -0.13 -0.23 -0.04 3.22 2.65 1awzA8 ASP 22 H 0.13 0.25 -0.11 -0.55 8.40 8.13 1awzA8 ASP 22 HA 0.06 0.30 0.80 -0.75 4.63 5.04 1awzA8 ASP 22 HB2 0.03 -0.02 0.18 -0.04 2.71 2.86 1awzA8 ASP 22 HB3 0.02 0.14 -0.17 -0.04 2.70 2.65 1awzA8 ASP 23 H 0.04 0.29 0.23 -0.55 8.40 8.42 1awzA8 ASP 23 HA 0.07 0.04 0.41 -0.75 4.63 4.39 1awzA8 ASP 23 HB2 0.04 0.27 0.29 -0.04 2.71 3.27 1awzA8 ASP 23 HB3 0.03 0.02 0.26 -0.04 2.70 2.97 1awzA8 ARG 24 H 0.04 0.07 -0.16 -0.55 8.46 7.86 1awzA8 ARG 24 HA 0.02 0.22 0.73 -0.75 4.34 4.55 1awzA8 ARG 24 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 1awzA8 ARG 24 HB3 0.03 0.01 0.00 -0.04 1.80 1.79 1awzA8 ARG 24 HG2 0.01 0.05 0.02 -0.04 1.67 1.70 1awzA8 ARG 24 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1awzA8 ARG 24 HD2 0.01 0.06 0.04 -0.04 3.22 3.28 1awzA8 ARG 24 HD3 0.01 -0.05 0.13 -0.04 3.22 3.27 1awzA8 TYR 25 H 0.11 0.14 -0.29 -0.55 8.29 7.70 1awzA8 TYR 25 HA -0.08 0.15 0.72 -0.75 4.56 4.59 1awzA8 TYR 25 HB2 -0.08 -0.16 0.17 -0.04 3.06 2.95 1awzA8 TYR 25 HB3 -0.06 -0.05 0.17 -0.04 2.98 2.99 1awzA8 TYR 25 HD2 -0.10 -0.05 0.07 -0.04 7.15 7.03 1awzA8 TYR 25 HE2 -0.12 0.06 -0.04 -0.04 6.85 6.71 1awzA8 CYS 26 H -0.04 0.28 -0.09 -0.55 8.50 8.10 1awzA8 CYS 26 HA -0.63 0.12 0.38 -0.75 4.58 3.69 1awzA8 CYS 26 HB2 0.03 0.04 -0.11 -0.04 2.97 2.89 1awzA8 CYS 26 HB3 -0.01 0.05 -0.26 -0.04 2.97 2.71 1awzA8 GLU 27 H -0.04 0.24 -0.27 -0.55 8.60 7.98 1awzA8 GLU 27 HA 0.13 0.12 0.59 -0.75 4.29 4.38 1awzA8 GLU 27 HB2 0.01 -0.04 0.23 -0.04 2.09 2.25 1awzA8 GLU 27 HB3 0.04 0.01 0.04 -0.04 1.99 2.03 1awzA8 GLU 27 HG2 0.12 0.02 0.26 -0.04 2.34 2.70 1awzA8 GLU 27 HG3 0.10 0.32 0.30 -0.04 2.34 3.02 1awzA8 SER 28 H -0.11 0.36 -0.26 -0.55 8.46 7.90 1awzA8 SER 28 HA -0.07 0.08 0.46 -0.75 4.49 4.21 1awzA8 SER 28 HB2 -0.06 -0.02 0.11 -0.04 3.95 3.94 1awzA8 SER 28 HB3 -0.04 0.04 0.16 -0.04 3.93 4.05 1awzA8 ILE 29 H -0.42 0.36 -0.28 -0.55 8.25 7.35 1awzA8 ILE 29 HA -0.28 0.11 0.82 -0.75 4.18 4.07 1awzA8 ILE 29 HB -0.67 -0.02 0.06 -0.04 1.89 1.22 1awzA8 ILE 29 HG12 -0.85 0.06 -0.07 -0.04 1.49 0.59 1awzA8 ILE 29 HG13 -0.33 -0.05 0.11 -0.04 1.21 0.90 1awzA8 ILE 29 HG23 -1.29 0.02 -0.04 -0.04 0.93 -0.42 1awzA8 ILE 29 HD13 -0.51 0.01 -0.04 -0.04 0.88 0.30 1awzA8 MET 30 H -0.33 0.39 -0.23 -0.55 8.47 7.75 1awzA8 MET 30 HA -0.14 0.11 0.60 -0.75 4.52 4.34 1awzA8 MET 30 HB2 -0.50 0.10 0.05 -0.04 2.15 1.76 1awzA8 MET 30 HB3 -0.39 -0.08 -0.03 -0.04 2.03 1.49 1awzA8 MET 30 HG2 -0.51 0.08 0.01 -0.04 2.63 2.17 1awzA8 MET 30 HG3 -1.79 0.01 -0.11 -0.04 2.56 0.63 1awzA8 MET 30 HE3 -0.24 0.01 -0.14 -0.04 2.10 1.69 1awzA8 ARG 31 H -0.10 0.27 -0.32 -0.55 8.46 7.75 1awzA8 ARG 31 HA 0.00 0.06 0.54 -0.75 4.34 4.19 1awzA8 ARG 31 HB2 -0.01 0.19 0.16 -0.04 1.90 2.20 1awzA8 ARG 31 HB3 -0.03 0.02 0.07 -0.04 1.80 1.82 1awzA8 ARG 31 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.58 1awzA8 ARG 31 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 1awzA8 ARG 31 HD2 0.04 0.00 0.04 -0.04 3.22 3.26 1awzA8 ARG 31 HD3 0.04 -0.00 0.03 -0.04 3.22 3.25 1awzA8 ARG 32 H -0.08 0.38 -0.11 -0.55 8.46 8.10 1awzA8 ARG 32 HA -0.03 0.10 0.39 -0.75 4.34 4.05 1awzA8 ARG 32 HB2 -0.07 0.11 0.17 -0.04 1.90 2.06 1awzA8 ARG 32 HB3 -0.04 -0.00 -0.03 -0.04 1.80 1.69 1awzA8 ARG 32 HG2 -0.04 -0.04 0.03 -0.04 1.67 1.58 1awzA8 ARG 32 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.62 1awzA8 ARG 32 HD2 -0.03 -0.08 -0.10 -0.04 3.22 2.96 1awzA8 ARG 32 HD3 -0.05 0.14 0.12 -0.04 3.22 3.39 1awzA8 ARG 33 H -0.08 0.28 -0.12 -0.55 8.46 7.99 1awzA8 ARG 33 HA -0.02 0.08 0.61 -0.75 4.34 4.26 1awzA8 ARG 33 HB2 -0.06 -0.03 0.14 -0.04 1.90 1.91 1awzA8 ARG 33 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 1awzA8 ARG 33 HG2 0.14 0.10 -0.05 -0.04 1.67 1.82 1awzA8 ARG 33 HG3 0.02 -0.06 -0.08 -0.04 1.67 1.51 1awzA8 ARG 33 HD2 0.03 0.12 0.08 -0.04 3.22 3.41 1awzA8 ARG 33 HD3 -0.00 -0.08 0.05 -0.04 3.22 3.15 1awzA8 GLY 34 H -0.03 0.04 -0.53 -0.55 8.43 7.36 1awzA8 GLY 34 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 1awzA8 GLY 34 HA3 -0.00 0.11 0.19 -0.51 4.01 3.80 1awzA8 LEU 35 H -0.02 0.39 0.19 -0.55 8.37 8.38 1awzA8 LEU 35 HA -0.01 0.23 0.71 -0.75 4.35 4.53 1awzA8 LEU 35 HB2 -0.06 -0.02 -0.04 -0.04 1.64 1.48 1awzA8 LEU 35 HB3 -0.04 -0.04 0.11 -0.04 1.64 1.63 1awzA8 LEU 35 HG -0.09 -0.01 -0.05 -0.04 1.64 1.44 1awzA8 LEU 35 HD13 -0.08 0.03 -0.03 -0.04 0.93 0.81 1awzA8 LEU 35 HD23 0.03 0.02 -0.25 -0.04 0.89 0.65 1awzA8 THR 36 H 0.01 0.10 0.03 -0.55 8.28 7.87 1awzA8 THR 36 HA 0.13 0.04 0.16 -0.75 4.39 3.96 1awzA8 THR 36 HB 0.08 0.08 -0.12 -0.04 4.32 4.31 1awzA8 THR 36 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.16 1awzA8 SER 37 H 0.04 0.20 -0.71 -0.55 8.46 7.44 1awzA8 SER 37 HA 0.11 0.12 0.84 -0.75 4.49 4.81 1awzA8 SER 37 HB2 0.10 -0.03 -0.11 -0.04 3.95 3.87 1awzA8 SER 37 HB3 0.07 0.02 0.05 -0.04 3.93 4.02 1awzA8 PRO 38 HA -0.08 0.06 0.35 -0.51 4.44 4.27 1awzA8 PRO 38 HB2 -0.51 0.14 -0.02 -0.04 2.28 1.85 1awzA8 PRO 38 HB3 -0.83 -0.07 0.10 -0.04 2.02 1.18 1awzA8 PRO 38 HG2 -0.14 0.03 -0.00 -0.04 2.03 1.88 1awzA8 PRO 38 HG3 -0.16 -0.05 0.05 -0.04 2.03 1.83 1awzA8 PRO 38 HD2 -0.01 0.14 0.60 -0.04 3.68 4.37 1awzA8 PRO 38 HD3 0.07 0.01 -0.07 -0.04 3.65 3.61 1awzA8 CYS 39 H -0.14 0.40 -0.01 -0.55 8.50 8.20 1awzA8 CYS 39 HA 0.07 0.01 0.24 -0.75 4.58 4.15 1awzA8 CYS 39 HB2 -0.11 0.01 0.00 -0.04 2.97 2.83 1awzA8 CYS 39 HB3 -0.00 -0.00 -0.13 -0.04 2.97 2.80 1awzA8 LYS 40 H 0.09 0.20 0.13 -0.55 8.42 8.28 1awzA8 LYS 40 HA -0.02 0.04 0.55 -0.75 4.32 4.14 1awzA8 LYS 40 HB2 -0.02 0.12 0.12 -0.04 1.87 2.05 1awzA8 LYS 40 HB3 0.01 -0.06 0.00 -0.04 1.79 1.71 1awzA8 LYS 40 HG2 -0.06 0.01 -0.08 -0.04 1.46 1.29 1awzA8 LYS 40 HG3 -0.01 -0.10 -0.26 -0.04 1.46 1.05 1awzA8 LYS 40 HD2 -0.02 -0.09 0.12 -0.04 1.69 1.66 1awzA8 LYS 40 HD3 -0.02 0.04 0.05 -0.04 1.68 1.70 1awzA8 LYS 40 HE2 -0.00 0.08 0.12 -0.04 2.99 3.15 1awzA8 LYS 40 HE3 0.00 -0.05 0.07 -0.04 2.99 2.97 1awzA8 ASP 41 H -0.01 0.11 0.17 -0.55 8.40 8.13 1awzA8 ASP 41 HA -0.03 0.10 0.36 -0.75 4.63 4.31 1awzA8 ASP 41 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.76 1awzA8 ASP 41 HB3 -0.04 0.00 0.05 -0.04 2.70 2.67 1awzA8 ILE 42 H 0.01 0.18 0.05 -0.55 8.25 7.94 1awzA8 ILE 42 HA 0.04 0.19 0.61 -0.75 4.18 4.27 1awzA8 ILE 42 HB 0.01 0.05 -0.11 -0.04 1.89 1.79 1awzA8 ILE 42 HG12 0.04 0.00 -0.25 -0.04 1.49 1.24 1awzA8 ILE 42 HG13 0.03 -0.02 -0.08 -0.04 1.21 1.11 1awzA8 ILE 42 HG23 0.03 0.01 0.00 -0.04 0.93 0.94 1awzA8 ILE 42 HD13 0.05 0.00 -0.35 -0.04 0.88 0.55 1awzA8 ASN 43 H -0.03 0.65 0.24 -0.55 8.53 8.85 1awzA8 ASN 43 HA -0.06 0.09 0.39 -0.75 4.76 4.43 1awzA8 ASN 43 HB2 -0.39 0.02 0.15 -0.04 2.88 2.62 1awzA8 ASN 43 HB3 -0.16 0.03 -0.06 -0.04 2.79 2.56 1awzA8 ASN 43 HD21 -0.79 0.24 -0.03 -0.04 7.03 6.41 1awzA8 ASN 43 HD22 -0.65 -0.07 -0.14 -0.04 7.74 6.84 1awzA8 THR 44 H -0.26 0.26 0.14 -0.55 8.28 7.87 1awzA8 THR 44 HA -0.24 0.15 1.02 -0.75 4.39 4.57 1awzA8 THR 44 HB -0.50 -0.02 -0.02 -0.04 4.32 3.74 1awzA8 THR 44 HG23 -0.76 -0.02 -0.42 -0.04 1.22 -0.03 1awzA8 PHE 45 H 0.06 0.50 0.26 -0.55 8.34 8.60 1awzA8 PHE 45 HA -0.10 0.40 1.08 -0.75 4.62 5.25 1awzA8 PHE 45 HB2 0.23 -0.14 0.12 -0.04 3.15 3.33 1awzA8 PHE 45 HB3 0.12 0.09 -0.01 -0.04 3.06 3.23 1awzA8 PHE 45 HD2 -0.06 0.06 -0.15 -0.04 7.28 7.08 1awzA8 PHE 45 HE2 -0.20 0.03 -0.17 -0.04 7.38 6.99 1awzA8 PHE 45 HZ -0.23 -0.03 -0.21 -0.04 7.32 6.82 1awzA8 ILE 46 H -0.03 0.46 0.10 -0.55 8.25 8.23 1awzA8 ILE 46 HA -0.32 0.15 0.68 -0.75 4.18 3.94 1awzA8 ILE 46 HB 0.04 -0.10 -0.20 -0.04 1.89 1.59 1awzA8 ILE 46 HG12 -0.07 0.06 -0.20 -0.04 1.49 1.24 1awzA8 ILE 46 HG13 -0.17 -0.05 -0.14 -0.04 1.21 0.80 1awzA8 ILE 46 HG23 -0.29 -0.01 -0.16 -0.04 0.93 0.43 1awzA8 ILE 46 HD13 -0.06 -0.01 -0.25 -0.04 0.88 0.52 1awzA8 HIS 47 H -0.08 0.55 0.25 -0.55 8.41 8.58 1awzA8 HIS 47 HA 0.05 0.12 0.70 -0.75 4.63 4.75 1awzA8 HIS 47 HB2 0.10 -0.16 0.03 -0.04 3.26 3.19 1awzA8 HIS 47 HB3 0.01 0.07 -0.10 -0.04 3.20 3.13 1awzA8 HIS 47 HD2 0.08 -0.18 -0.43 -0.04 6.97 6.40 1awzA8 HIS 47 HE1 0.24 -0.05 -0.16 -0.04 7.75 7.73 1awzA8 GLY 48 H 0.29 0.43 0.24 -0.55 8.43 8.85 1awzA8 GLY 48 HA2 0.22 0.06 0.36 -0.51 4.01 4.14 1awzA8 GLY 48 HA3 0.42 0.04 0.55 -0.51 4.01 4.50 1awzA8 ASN 49 H 0.21 0.18 0.19 -0.55 8.53 8.56 1awzA8 ASN 49 HA 0.20 0.23 0.89 -0.75 4.76 5.33 1awzA8 ASN 49 HB2 0.10 0.13 0.15 -0.04 2.88 3.21 1awzA8 ASN 49 HB3 0.11 -0.24 0.08 -0.04 2.79 2.70 1awzA8 ASN 49 HD21 0.06 0.06 0.04 -0.04 7.03 7.15 1awzA8 ASN 49 HD22 0.06 0.06 0.04 -0.04 7.74 7.86 1awzA8 LYS 50 H 0.17 0.25 0.21 -0.55 8.42 8.50 1awzA8 LYS 50 HA -0.25 0.16 0.43 -0.75 4.32 3.91 1awzA8 LYS 50 HB2 0.09 0.08 0.12 -0.04 1.87 2.11 1awzA8 LYS 50 HB3 0.06 0.00 0.06 -0.04 1.79 1.87 1awzA8 LYS 50 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1awzA8 LYS 50 HG3 -0.43 0.04 0.05 -0.04 1.46 1.07 1awzA8 LYS 50 HD2 0.14 0.04 0.01 -0.04 1.69 1.83 1awzA8 LYS 50 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 1awzA8 LYS 50 HE2 0.23 -0.01 -0.02 -0.04 2.99 3.14 1awzA8 LYS 50 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1awzA8 ARG 51 H 0.08 0.05 -0.08 -0.55 8.46 7.95 1awzA8 ARG 51 HA 0.04 0.15 0.55 -0.75 4.34 4.33 1awzA8 ARG 51 HB2 0.06 -0.02 0.02 -0.04 1.90 1.91 1awzA8 ARG 51 HB3 0.04 0.07 0.00 -0.04 1.80 1.88 1awzA8 ARG 51 HG2 0.04 0.06 0.03 -0.04 1.67 1.76 1awzA8 ARG 51 HG3 0.06 -0.09 0.07 -0.04 1.67 1.67 1awzA8 ARG 51 HD2 0.04 -0.00 0.02 -0.04 3.22 3.24 1awzA8 ARG 51 HD3 0.03 0.04 0.01 -0.04 3.22 3.25 1awzA8 SER 52 H 0.12 0.04 -0.37 -0.55 8.46 7.71 1awzA8 SER 52 HA 0.09 0.13 0.59 -0.75 4.49 4.54 1awzA8 SER 52 HB2 -0.01 0.10 0.03 -0.04 3.95 4.03 1awzA8 SER 52 HB3 0.02 -0.01 0.04 -0.04 3.93 3.95 1awzA8 ILE 53 H 0.18 0.24 -0.24 -0.55 8.25 7.88 1awzA8 ILE 53 HA 0.03 0.08 0.49 -0.75 4.18 4.03 1awzA8 ILE 53 HB -0.15 0.02 0.14 -0.04 1.89 1.86 1awzA8 ILE 53 HG12 -0.39 0.01 -0.07 -0.04 1.49 1.00 1awzA8 ILE 53 HG13 -0.80 -0.00 -0.04 -0.04 1.21 0.31 1awzA8 ILE 53 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 1awzA8 ILE 53 HD13 -0.19 0.03 -0.21 -0.04 0.88 0.47 1awzA8 LYS 54 H 0.06 0.39 -0.19 -0.55 8.42 8.13 1awzA8 LYS 54 HA 0.05 0.05 0.41 -0.75 4.32 4.07 1awzA8 LYS 54 HB2 0.02 0.06 0.13 -0.04 1.87 2.03 1awzA8 LYS 54 HB3 -0.02 0.05 0.07 -0.04 1.79 1.85 1awzA8 LYS 54 HG2 -0.09 -0.02 0.09 -0.04 1.46 1.40 1awzA8 LYS 54 HG3 0.06 0.15 0.13 -0.04 1.46 1.76 1awzA8 LYS 54 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1awzA8 LYS 54 HD3 -0.08 0.02 0.03 -0.04 1.68 1.61 1awzA8 LYS 54 HE2 -0.19 0.00 0.01 -0.04 2.99 2.77 1awzA8 LYS 54 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1awzA8 ALA 55 H 0.07 0.33 -0.37 -0.55 8.40 7.88 1awzA8 ALA 55 HA 0.03 0.01 0.39 -0.75 4.34 4.01 1awzA8 ALA 55 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1awzA8 ILE 56 H 0.08 0.38 -0.73 -0.55 8.25 7.44 1awzA8 ILE 56 HA 0.07 0.10 0.44 -0.75 4.18 4.04 1awzA8 ILE 56 HB 0.06 0.08 0.02 -0.04 1.89 2.00 1awzA8 ILE 56 HG12 0.22 0.16 0.16 -0.04 1.49 1.99 1awzA8 ILE 56 HG13 0.21 -0.12 0.06 -0.04 1.21 1.32 1awzA8 ILE 56 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.77 1awzA8 ILE 56 HD13 0.23 -0.03 -0.01 -0.04 0.88 1.03 1awzA8 CYS 57 H 0.03 0.37 -0.24 -0.55 8.50 8.11 1awzA8 CYS 57 HA 0.01 0.06 0.30 -0.75 4.58 4.20 1awzA8 CYS 57 HB2 -0.00 0.18 -0.08 -0.04 2.97 3.03 1awzA8 CYS 57 HB3 -0.00 -0.16 -0.11 -0.04 2.97 2.66 1awzA8 GLU 58 H 0.02 0.06 -0.49 -0.55 8.60 7.64 1awzA8 GLU 58 HA 0.00 0.11 0.59 -0.75 4.29 4.24 1awzA8 GLU 58 HB2 0.01 0.09 0.02 -0.04 2.09 2.17 1awzA8 GLU 58 HB3 0.01 -0.13 0.11 -0.04 1.99 1.94 1awzA8 GLU 58 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 1awzA8 GLU 58 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1awzA8 ASN 59 H 0.01 0.13 0.10 -0.55 8.53 8.22 1awzA8 ASN 59 HA 0.01 0.29 0.37 -0.75 4.76 4.67 1awzA8 ASN 59 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 1awzA8 ASN 59 HB3 0.00 -0.03 0.03 -0.04 2.79 2.75 1awzA8 ASN 59 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 1awzA8 ASN 59 HD22 0.01 -0.00 0.06 -0.04 7.74 7.76 1awzA8 LYS 60 H 0.01 -0.02 -0.26 -0.55 8.42 7.60 1awzA8 LYS 60 HA 0.01 0.15 0.54 -0.75 4.32 4.26 1awzA8 LYS 60 HB2 0.01 -0.00 0.01 -0.04 1.87 1.84 1awzA8 LYS 60 HB3 0.01 0.02 0.02 -0.04 1.79 1.79 1awzA8 LYS 60 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 1awzA8 LYS 60 HG3 0.01 -0.12 0.03 -0.04 1.46 1.34 1awzA8 LYS 60 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 1awzA8 LYS 60 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1awzA8 LYS 60 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1awzA8 LYS 60 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1awzA8 ASN 61 H 0.01 0.13 -0.16 -0.55 8.53 7.97 1awzA8 ASN 61 HA 0.00 0.16 0.80 -0.75 4.76 4.97 1awzA8 ASN 61 HB2 0.01 -0.06 -0.18 -0.04 2.88 2.60 1awzA8 ASN 61 HB3 0.03 0.20 -0.08 -0.04 2.79 2.90 1awzA8 ASN 61 HD21 0.06 0.11 -0.10 -0.04 7.03 7.06 1awzA8 ASN 61 HD22 -0.04 -0.06 0.04 -0.04 7.74 7.64 1awzA8 GLY 62 H 0.02 0.10 -0.13 -0.55 8.43 7.87 1awzA8 GLY 62 HA2 0.02 -0.10 0.47 -0.51 4.01 3.89 1awzA8 GLY 62 HA3 0.03 0.23 0.46 -0.51 4.01 4.23 1awzA8 ASN 63 H 0.02 0.53 0.25 -0.55 8.53 8.78 1awzA8 ASN 63 HA 0.02 0.07 0.47 -0.75 4.76 4.56 1awzA8 ASN 63 HB2 0.02 0.01 0.10 -0.04 2.88 2.96 1awzA8 ASN 63 HB3 0.01 0.08 -0.09 -0.04 2.79 2.75 1awzA8 ASN 63 HD21 0.01 -0.04 -0.43 -0.04 7.03 6.52 1awzA8 ASN 63 HD22 -0.00 -0.05 -0.25 -0.04 7.74 7.40 1awzA8 PRO 64 HA 0.04 0.18 0.65 -0.51 4.44 4.79 1awzA8 PRO 64 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 1awzA8 PRO 64 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1awzA8 PRO 64 HG2 0.01 0.01 0.12 -0.04 2.03 2.14 1awzA8 PRO 64 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1awzA8 PRO 64 HD2 0.02 0.12 0.24 -0.04 3.68 4.02 1awzA8 PRO 64 HD3 0.01 0.15 0.06 -0.04 3.65 3.83 1awzA8 HIS 65 H 0.10 0.71 0.16 -0.55 8.41 8.84 1awzA8 HIS 65 HA -0.01 0.15 0.79 -0.75 4.63 4.81 1awzA8 HIS 65 HB2 -0.02 -0.04 -0.08 -0.04 3.26 3.08 1awzA8 HIS 65 HB3 -0.02 -0.07 -0.22 -0.04 3.20 2.85 1awzA8 HIS 65 HD2 -0.04 -0.06 -0.14 -0.04 6.97 6.69 1awzA8 HIS 65 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 1awzA8 ARG 66 H -0.10 0.23 0.02 -0.55 8.46 8.05 1awzA8 ARG 66 HA -0.11 0.05 0.35 -0.75 4.34 3.87 1awzA8 ARG 66 HB2 -0.19 0.08 0.19 -0.04 1.90 1.94 1awzA8 ARG 66 HB3 -0.12 0.04 0.09 -0.04 1.80 1.77 1awzA8 ARG 66 HG2 -0.19 0.02 -0.02 -0.04 1.67 1.44 1awzA8 ARG 66 HG3 -0.18 0.02 0.02 -0.04 1.67 1.48 1awzA8 ARG 66 HD2 -0.69 -0.06 -0.14 -0.04 3.22 2.29 1awzA8 ARG 66 HD3 -0.98 0.02 -0.23 -0.04 3.22 1.99 1awzA8 GLU 67 H -0.06 0.34 0.16 -0.55 8.60 8.49 1awzA8 GLU 67 HA -0.03 0.08 0.73 -0.75 4.29 4.32 1awzA8 GLU 67 HB2 -0.04 0.06 -0.15 -0.04 2.09 1.91 1awzA8 GLU 67 HB3 -0.04 -0.01 0.11 -0.04 1.99 2.01 1awzA8 GLU 67 HG2 -0.03 0.01 -0.15 -0.04 2.34 2.13 1awzA8 GLU 67 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1awzA8 ASN 68 H -0.01 0.19 0.05 -0.55 8.53 8.22 1awzA8 ASN 68 HA -0.01 0.04 0.31 -0.75 4.76 4.34 1awzA8 ASN 68 HB2 -0.02 0.05 0.18 -0.04 2.88 3.05 1awzA8 ASN 68 HB3 -0.02 -0.05 -0.08 -0.04 2.79 2.60 1awzA8 ASN 68 HD21 -0.03 -0.09 -0.23 -0.04 7.03 6.64 1awzA8 ASN 68 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.59 1awzA8 LEU 69 H 0.01 0.12 -0.35 -0.55 8.37 7.60 1awzA8 LEU 69 HA 0.02 0.10 0.88 -0.75 4.35 4.60 1awzA8 LEU 69 HB2 0.13 0.14 -0.02 -0.04 1.64 1.85 1awzA8 LEU 69 HB3 0.07 -0.07 -0.06 -0.04 1.64 1.54 1awzA8 LEU 69 HG 0.00 0.10 -0.02 -0.04 1.64 1.68 1awzA8 LEU 69 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1awzA8 LEU 69 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 1awzA8 ARG 70 H 0.01 0.35 -0.04 -0.55 8.46 8.23 1awzA8 ARG 70 HA 0.05 0.08 0.99 -0.75 4.34 4.70 1awzA8 ARG 70 HB2 0.01 -0.01 -0.02 -0.04 1.90 1.84 1awzA8 ARG 70 HB3 0.02 0.21 -0.10 -0.04 1.80 1.88 1awzA8 ARG 70 HG2 0.01 0.16 -0.12 -0.04 1.67 1.68 1awzA8 ARG 70 HG3 0.02 -0.05 -0.17 -0.04 1.67 1.43 1awzA8 ARG 70 HD2 0.01 -0.06 -0.63 -0.04 3.22 2.50 1awzA8 ARG 70 HD3 0.00 -0.10 -0.18 -0.04 3.22 2.90 1awzA8 ILE 71 H -0.00 0.25 0.13 -0.55 8.25 8.07 1awzA8 ILE 71 HA -0.11 0.16 0.95 -0.75 4.18 4.42 1awzA8 ILE 71 HB -0.59 -0.10 0.00 -0.04 1.89 1.16 1awzA8 ILE 71 HG12 -0.11 0.21 -0.07 -0.04 1.49 1.47 1awzA8 ILE 71 HG13 -0.19 -0.06 -0.14 -0.04 1.21 0.78 1awzA8 ILE 71 HG23 -0.09 0.03 -0.11 -0.04 0.93 0.72 1awzA8 ILE 71 HD13 -0.28 -0.02 -0.07 -0.04 0.88 0.47 1awzA8 SER 72 H -0.01 0.28 0.27 -0.55 8.46 8.45 1awzA8 SER 72 HA 0.05 0.19 0.68 -0.75 4.49 4.65 1awzA8 SER 72 HB2 0.15 -0.07 0.07 -0.04 3.95 4.07 1awzA8 SER 72 HB3 0.24 0.08 0.19 -0.04 3.93 4.40 1awzA8 LYS 73 H 0.01 0.47 0.27 -0.55 8.42 8.62 1awzA8 LYS 73 HA -0.01 0.14 0.77 -0.75 4.32 4.47 1awzA8 LYS 73 HB2 -0.01 0.09 -0.14 -0.04 1.87 1.77 1awzA8 LYS 73 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.69 1awzA8 LYS 73 HG2 0.00 -0.03 -0.42 -0.04 1.46 0.97 1awzA8 LYS 73 HG3 0.00 0.07 -0.23 -0.04 1.46 1.26 1awzA8 LYS 73 HD2 -0.00 0.03 -0.13 -0.04 1.69 1.55 1awzA8 LYS 73 HD3 0.00 0.02 -0.19 -0.04 1.68 1.47 1awzA8 LYS 73 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1awzA8 LYS 73 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1awzA8 SER 74 H -0.06 0.13 0.04 -0.55 8.46 8.02 1awzA8 SER 74 HA -0.13 0.18 0.89 -0.75 4.49 4.68 1awzA8 SER 74 HB2 -0.13 0.02 0.06 -0.04 3.95 3.86 1awzA8 SER 74 HB3 -0.28 -0.00 0.18 -0.04 3.93 3.79 1awzA8 SER 75 H -0.14 0.26 -0.25 -0.55 8.46 7.79 1awzA8 SER 75 HA -0.12 -0.06 0.14 -0.75 4.49 3.70 1awzA8 SER 75 HB2 -0.31 0.06 -0.47 -0.04 3.95 3.20 1awzA8 SER 75 HB3 -0.07 -0.02 -0.14 -0.04 3.93 3.65 1awzA8 PHE 76 H 0.03 0.35 0.16 -0.55 8.34 8.32 1awzA8 PHE 76 HA -0.34 0.12 0.80 -0.75 4.62 4.44 1awzA8 PHE 76 HB2 -0.10 -0.03 -0.03 -0.04 3.15 2.95 1awzA8 PHE 76 HB3 -0.06 0.17 0.06 -0.04 3.06 3.19 1awzA8 PHE 76 HD2 -0.02 -0.08 -0.03 -0.04 7.28 7.12 1awzA8 PHE 76 HE2 -0.00 -0.09 -0.06 -0.04 7.38 7.18 1awzA8 PHE 76 HZ -0.00 0.15 -0.41 -0.04 7.32 7.02 1awzA8 GLN 77 H 0.15 0.40 0.34 -0.55 8.47 8.81 1awzA8 GLN 77 HA 0.35 0.10 0.87 -0.75 4.36 4.92 1awzA8 GLN 77 HB2 0.53 -0.02 0.18 -0.04 2.15 2.79 1awzA8 GLN 77 HB3 0.45 0.01 0.15 -0.04 2.02 2.59 1awzA8 GLN 77 HG2 0.24 -0.05 -0.02 -0.04 2.40 2.53 1awzA8 GLN 77 HG3 0.36 0.08 0.09 -0.04 2.39 2.87 1awzA8 GLN 77 HE21 0.22 0.15 0.05 -0.04 6.97 7.34 1awzA8 GLN 77 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.57 1awzA8 VAL 78 H 0.17 0.55 0.23 -0.55 8.24 8.64 1awzA8 VAL 78 HA -0.31 0.32 0.95 -0.75 4.13 4.35 1awzA8 VAL 78 HB 0.02 -0.02 -0.18 -0.04 2.12 1.90 1awzA8 VAL 78 HG13 -0.12 -0.03 -0.27 -0.04 0.97 0.51 1awzA8 VAL 78 HG23 -0.10 0.02 -0.31 -0.04 0.95 0.52 1awzA8 THR 79 H -0.04 0.71 0.20 -0.55 8.28 8.60 1awzA8 THR 79 HA 0.13 0.17 0.97 -0.75 4.39 4.92 1awzA8 THR 79 HB 0.51 0.04 0.12 -0.04 4.32 4.95 1awzA8 THR 79 HG23 0.24 -0.03 -0.31 -0.04 1.22 1.08 1awzA8 THR 80 H 0.04 0.54 0.12 -0.55 8.28 8.43 1awzA8 THR 80 HA -0.09 0.15 0.82 -0.75 4.39 4.52 1awzA8 THR 80 HB 0.03 0.01 0.17 -0.04 4.32 4.49 1awzA8 THR 80 HG23 0.01 0.01 -0.29 -0.04 1.22 0.91 1awzA8 CYS 81 H 0.05 0.45 0.31 -0.55 8.50 8.76 1awzA8 CYS 81 HA 0.13 0.04 0.67 -0.75 4.58 4.66 1awzA8 CYS 81 HB2 0.04 0.05 0.08 -0.04 2.97 3.11 1awzA8 CYS 81 HB3 0.00 -0.01 -0.14 -0.04 2.97 2.78 1awzA8 LYS 82 H 0.18 0.56 0.30 -0.55 8.42 8.91 1awzA8 LYS 82 HA 0.08 0.21 0.98 -0.75 4.32 4.84 1awzA8 LYS 82 HB2 0.08 -0.03 -0.09 -0.04 1.87 1.78 1awzA8 LYS 82 HB3 0.13 -0.05 0.05 -0.04 1.79 1.88 1awzA8 LYS 82 HG2 -0.04 0.17 0.16 -0.04 1.46 1.70 1awzA8 LYS 82 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 1awzA8 LYS 82 HD2 -0.12 -0.12 -0.08 -0.04 1.69 1.33 1awzA8 LYS 82 HD3 -0.58 0.12 -0.28 -0.04 1.68 0.90 1awzA8 LYS 82 HE2 -0.19 -0.07 -0.00 -0.04 2.99 2.69 1awzA8 LYS 82 HE3 -0.14 0.09 0.04 -0.04 2.99 2.94 1awzA8 LEU 83 H -0.02 0.70 0.30 -0.55 8.37 8.81 1awzA8 LEU 83 HA -0.32 -0.00 0.62 -0.75 4.35 3.90 1awzA8 LEU 83 HB2 -0.04 0.21 0.11 -0.04 1.64 1.88 1awzA8 LEU 83 HB3 -0.13 -0.02 0.22 -0.04 1.64 1.67 1awzA8 LEU 83 HG -0.22 -0.06 -0.28 -0.04 1.64 1.04 1awzA8 LEU 83 HD13 -0.51 0.04 -0.09 -0.04 0.93 0.32 1awzA8 LEU 83 HD23 -0.12 0.03 -0.25 -0.04 0.89 0.51 1awzA8 HIS 84 H -0.13 0.51 0.40 -0.55 8.41 8.66 1awzA8 HIS 84 HA -0.05 0.19 0.77 -0.75 4.63 4.79 1awzA8 HIS 84 HB2 -0.05 -0.04 -0.01 -0.04 3.26 3.12 1awzA8 HIS 84 HB3 -0.03 -0.09 0.11 -0.04 3.20 3.15 1awzA8 HIS 84 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.90 1awzA8 HIS 84 HE1 0.03 0.02 -0.10 -0.04 7.75 7.66 1awzA8 GLY 85 H 0.07 0.20 0.08 -0.55 8.43 8.24 1awzA8 GLY 85 HA2 0.01 0.01 0.43 -0.51 4.01 3.94 1awzA8 GLY 85 HA3 -0.03 0.11 1.00 -0.51 4.01 4.58 1awzA8 GLY 86 H -0.06 0.23 0.03 -0.55 8.43 8.08 1awzA8 GLY 86 HA2 -0.05 0.06 0.15 -0.51 4.01 3.66 1awzA8 GLY 86 HA3 -0.02 0.13 0.68 -0.51 4.01 4.28 1awzA8 SER 87 H -0.04 -0.06 0.17 -0.55 8.46 7.99 1awzA8 SER 87 HA 0.00 0.11 0.61 -0.75 4.49 4.47 1awzA8 SER 87 HB2 0.06 0.09 0.11 -0.04 3.95 4.17 1awzA8 SER 87 HB3 0.03 -0.07 0.12 -0.04 3.93 3.97 1awzA8 PRO 88 HA -0.24 0.22 0.67 -0.51 4.44 4.59 1awzA8 PRO 88 HB2 -0.74 -0.01 0.03 -0.04 2.28 1.52 1awzA8 PRO 88 HB3 -0.29 0.04 0.06 -0.04 2.02 1.79 1awzA8 PRO 88 HG2 -0.63 -0.00 0.03 -0.04 2.03 1.38 1awzA8 PRO 88 HG3 -0.18 0.02 0.07 -0.04 2.03 1.89 1awzA8 PRO 88 HD2 0.03 0.03 0.29 -0.04 3.68 3.99 1awzA8 PRO 88 HD3 -0.07 0.34 0.27 -0.04 3.65 4.15 1awzA8 TRP 89 H 0.03 0.06 -0.06 -0.55 7.97 7.46 1awzA8 TRP 89 HA 0.00 0.15 0.90 -0.75 4.62 4.92 1awzA8 TRP 89 HB2 -0.00 -0.03 0.02 -0.04 3.23 3.17 1awzA8 TRP 89 HB3 -0.00 0.08 0.09 -0.04 3.23 3.36 1awzA8 TRP 89 HD1 -0.00 -0.02 0.02 -0.04 7.22 7.17 1awzA8 TRP 89 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.12 1awzA8 TRP 89 HE3 0.00 0.06 0.11 -0.04 7.59 7.72 1awzA8 TRP 89 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.36 1awzA8 TRP 89 HZ3 0.01 0.01 -0.00 -0.04 7.13 7.10 1awzA8 TRP 89 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1awzA8 PRO 90 HA 0.08 0.06 0.13 -0.51 4.44 4.20 1awzA8 PRO 90 HB2 0.08 -0.04 -0.02 -0.04 2.28 2.26 1awzA8 PRO 90 HB3 0.10 0.15 0.07 -0.04 2.02 2.29 1awzA8 PRO 90 HG2 0.14 -0.03 0.10 -0.04 2.03 2.20 1awzA8 PRO 90 HG3 0.15 0.04 0.05 -0.04 2.03 2.22 1awzA8 PRO 90 HD2 0.48 0.02 0.28 -0.04 3.68 4.43 1awzA8 PRO 90 HD3 0.23 0.25 0.30 -0.04 3.65 4.38 1awzA8 PRO 91 HA 0.05 0.06 0.34 -0.51 4.44 4.39 1awzA8 PRO 91 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 1awzA8 PRO 91 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1awzA8 PRO 91 HG2 0.03 0.00 0.04 -0.04 2.03 2.06 1awzA8 PRO 91 HG3 0.02 -0.00 0.06 -0.04 2.03 2.08 1awzA8 PRO 91 HD2 0.05 0.10 0.31 -0.04 3.68 4.11 1awzA8 PRO 91 HD3 0.04 0.08 0.17 -0.04 3.65 3.90 1awzA8 CYS 92 H 0.02 0.20 0.11 -0.55 8.50 8.29 1awzA8 CYS 92 HA -0.09 0.11 0.88 -0.75 4.58 4.72 1awzA8 CYS 92 HB2 0.01 -0.08 -0.04 -0.04 2.97 2.82 1awzA8 CYS 92 HB3 -0.41 0.07 -0.17 -0.04 2.97 2.42 1awzA8 GLN 93 H -0.12 0.22 0.20 -0.55 8.47 8.23 1awzA8 GLN 93 HA -0.02 0.06 0.76 -0.75 4.36 4.41 1awzA8 GLN 93 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 1awzA8 GLN 93 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 1awzA8 GLN 93 HG2 0.02 0.00 -0.34 -0.04 2.40 2.05 1awzA8 GLN 93 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.35 1awzA8 GLN 93 HE21 -0.01 -0.01 -0.14 -0.04 6.97 6.77 1awzA8 GLN 93 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 1awzA8 TYR 94 H 0.12 0.19 0.20 -0.55 8.29 8.25 1awzA8 TYR 94 HA 0.07 0.23 0.90 -0.75 4.56 5.00 1awzA8 TYR 94 HB2 -0.02 -0.11 -0.27 -0.04 3.06 2.63 1awzA8 TYR 94 HB3 0.02 -0.02 -0.30 -0.04 2.98 2.64 1awzA8 TYR 94 HD2 -0.00 -0.02 -0.33 -0.04 7.15 6.76 1awzA8 TYR 94 HE2 -0.02 0.11 -0.17 -0.04 6.85 6.73 1awzA8 ARG 95 H 0.32 0.73 0.26 -0.55 8.46 9.21 1awzA8 ARG 95 HA 0.09 0.00 1.03 -0.75 4.34 4.71 1awzA8 ARG 95 HB2 0.04 0.09 0.05 -0.04 1.90 2.04 1awzA8 ARG 95 HB3 -0.02 0.02 0.03 -0.04 1.80 1.79 1awzA8 ARG 95 HG2 -0.04 -0.04 -0.05 -0.04 1.67 1.51 1awzA8 ARG 95 HG3 0.01 -0.02 -0.20 -0.04 1.67 1.41 1awzA8 ARG 95 HD2 -0.24 -0.03 -0.04 -0.04 3.22 2.88 1awzA8 ARG 95 HD3 -1.01 0.05 -0.03 -0.04 3.22 2.18 1awzA8 ALA 96 H 0.08 -0.03 0.05 -0.55 8.40 7.96 1awzA8 ALA 96 HA 0.13 0.20 0.50 -0.75 4.34 4.41 1awzA8 ALA 96 HB3 0.12 -0.01 -0.30 -0.04 1.41 1.18 1awzA8 THR 97 H 0.11 0.54 0.13 -0.55 8.28 8.51 1awzA8 THR 97 HA 0.07 0.08 0.73 -0.75 4.39 4.52 1awzA8 THR 97 HB 0.08 -0.00 0.21 -0.04 4.32 4.57 1awzA8 THR 97 HG23 0.07 0.03 -0.00 -0.04 1.22 1.27 1awzA8 ALA 98 H 0.07 0.13 0.05 -0.55 8.40 8.11 1awzA8 ALA 98 HA 0.11 0.09 0.67 -0.75 4.34 4.46 1awzA8 ALA 98 HB3 0.08 0.01 0.09 -0.04 1.41 1.54 1awzA8 GLY 99 H 0.14 0.48 0.45 -0.55 8.43 8.95 1awzA8 GLY 99 HA2 0.13 0.08 0.57 -0.51 4.01 4.28 1awzA8 GLY 99 HA3 0.12 0.03 0.28 -0.51 4.01 3.94 1awzA8 PHE 100 H 0.21 0.23 -0.05 -0.55 8.34 8.17 1awzA8 PHE 100 HA 0.09 0.19 0.67 -0.75 4.62 4.81 1awzA8 PHE 100 HB2 0.05 0.00 -0.11 -0.04 3.15 3.05 1awzA8 PHE 100 HB3 0.04 -0.03 0.12 -0.04 3.06 3.16 1awzA8 PHE 100 HD2 0.05 -0.05 -0.03 -0.04 7.28 7.22 1awzA8 PHE 100 HE2 0.02 -0.05 -0.03 -0.04 7.38 7.28 1awzA8 PHE 100 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 1awzA8 ARG 101 H -0.02 0.54 0.16 -0.55 8.46 8.59 1awzA8 ARG 101 HA 0.03 0.15 0.85 -0.75 4.34 4.62 1awzA8 ARG 101 HB2 0.08 -0.03 0.10 -0.04 1.90 2.02 1awzA8 ARG 101 HB3 0.10 0.03 -0.12 -0.04 1.80 1.77 1awzA8 ARG 101 HG2 0.15 -0.12 -0.15 -0.04 1.67 1.51 1awzA8 ARG 101 HG3 0.25 0.07 -0.23 -0.04 1.67 1.73 1awzA8 ARG 101 HD2 0.25 0.03 -0.09 -0.04 3.22 3.37 1awzA8 ARG 101 HD3 0.15 0.00 -0.06 -0.04 3.22 3.27 1awzA8 ASN 102 H 0.03 0.14 0.13 -0.55 8.53 8.28 1awzA8 ASN 102 HA 0.08 0.00 0.43 -0.75 4.76 4.52 1awzA8 ASN 102 HB2 -0.04 -0.03 0.02 -0.04 2.88 2.80 1awzA8 ASN 102 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.69 1awzA8 ASN 102 HD21 -0.05 -0.07 -0.01 -0.04 7.03 6.86 1awzA8 ASN 102 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1awzA8 VAL 103 H 0.15 0.16 0.23 -0.55 8.24 8.23 1awzA8 VAL 103 HA 0.04 0.18 0.86 -0.75 4.13 4.45 1awzA8 VAL 103 HB -0.02 0.02 -0.04 -0.04 2.12 2.03 1awzA8 VAL 103 HG13 0.02 0.03 -0.10 -0.04 0.97 0.87 1awzA8 VAL 103 HG23 -0.15 -0.00 0.05 -0.04 0.95 0.80 1awzA8 VAL 104 H -0.18 0.23 0.06 -0.55 8.24 7.80 1awzA8 VAL 104 HA -0.11 0.34 0.94 -0.75 4.13 4.54 1awzA8 VAL 104 HB -0.18 -0.07 0.22 -0.04 2.12 2.05 1awzA8 VAL 104 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 1awzA8 VAL 104 HG23 -0.28 0.01 -0.12 -0.04 0.95 0.53 1awzA8 VAL 105 H -0.05 0.57 0.07 -0.55 8.24 8.27 1awzA8 VAL 105 HA -0.21 0.09 0.92 -0.75 4.13 4.17 1awzA8 VAL 105 HB -0.11 0.07 0.05 -0.04 2.12 2.10 1awzA8 VAL 105 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1awzA8 VAL 105 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 1awzA8 ALA 106 H -0.18 0.36 -0.01 -0.55 8.40 8.02 1awzA8 ALA 106 HA -0.01 0.14 1.00 -0.75 4.34 4.71 1awzA8 ALA 106 HB3 0.08 0.00 0.01 -0.04 1.41 1.46 1awzA8 CYS 107 H -0.02 0.35 0.19 -0.55 8.50 8.47 1awzA8 CYS 107 HA -0.02 0.05 0.79 -0.75 4.58 4.64 1awzA8 CYS 107 HB2 -0.01 0.02 -0.12 -0.04 2.97 2.82 1awzA8 CYS 107 HB3 -0.01 -0.07 -0.28 -0.04 2.97 2.57 1awzA8 GLU 108 H -0.02 0.82 0.28 -0.55 8.60 9.13 1awzA8 GLU 108 HA -0.02 0.08 0.65 -0.75 4.29 4.25 1awzA8 GLU 108 HB2 -0.03 0.06 -0.04 -0.04 2.09 2.05 1awzA8 GLU 108 HB3 -0.02 0.04 0.09 -0.04 1.99 2.05 1awzA8 GLU 108 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1awzA8 GLU 108 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 1awzA8 ASN 109 H -0.02 0.20 0.10 -0.55 8.53 8.26 1awzA8 ASN 109 HA -0.02 0.05 0.31 -0.75 4.76 4.34 1awzA8 ASN 109 HB2 -0.03 0.01 0.16 -0.04 2.88 2.99 1awzA8 ASN 109 HB3 -0.03 -0.02 -0.04 -0.04 2.79 2.66 1awzA8 ASN 109 HD21 -0.03 -0.07 -0.20 -0.04 7.03 6.69 1awzA8 ASN 109 HD22 -0.04 -0.05 -0.06 -0.04 7.74 7.55 1awzA8 GLY 110 H -0.03 0.03 -0.48 -0.55 8.43 7.41 1awzA8 GLY 110 HA2 -0.02 0.01 0.14 -0.51 4.01 3.64 1awzA8 GLY 110 HA3 -0.03 0.14 0.60 -0.51 4.01 4.21 1awzA8 LEU 111 H -0.05 0.37 -0.18 -0.55 8.37 7.97 1awzA8 LEU 111 HA -0.10 0.19 0.84 -0.75 4.35 4.53 1awzA8 LEU 111 HB2 -0.23 0.02 -0.04 -0.04 1.64 1.35 1awzA8 LEU 111 HB3 -0.14 0.00 -0.02 -0.04 1.64 1.44 1awzA8 LEU 111 HG -0.41 0.21 -0.03 -0.04 1.64 1.37 1awzA8 LEU 111 HD13 -1.16 -0.03 0.04 -0.04 0.93 -0.25 1awzA8 LEU 111 HD23 -0.24 -0.01 0.03 -0.04 0.89 0.63 1awzA8 PRO 112 HA 0.01 0.03 0.34 -0.51 4.44 4.30 1awzA8 PRO 112 HB2 0.49 -0.00 -0.01 -0.04 2.28 2.72 1awzA8 PRO 112 HB3 0.00 0.10 0.04 -0.04 2.02 2.12 1awzA8 PRO 112 HG2 0.28 0.01 -0.10 -0.04 2.03 2.18 1awzA8 PRO 112 HG3 0.10 0.07 -0.08 -0.04 2.03 2.08 1awzA8 PRO 112 HD2 0.15 0.07 0.18 -0.04 3.68 4.04 1awzA8 PRO 112 HD3 0.04 0.21 0.08 -0.04 3.65 3.94 1awzA8 VAL 113 H -0.10 0.54 0.48 -0.55 8.24 8.62 1awzA8 VAL 113 HA 0.06 0.12 0.57 -0.75 4.13 4.12 1awzA8 VAL 113 HB -0.01 -0.04 0.10 -0.04 2.12 2.12 1awzA8 VAL 113 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1awzA8 VAL 113 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.74 1awzA8 HIS 114 H -0.35 0.33 0.41 -0.55 8.41 8.26 1awzA8 HIS 114 HA -0.54 0.19 0.76 -0.75 4.63 4.28 1awzA8 HIS 114 HB2 -0.16 0.12 -0.19 -0.04 3.26 2.99 1awzA8 HIS 114 HB3 -0.20 -0.02 -0.05 -0.04 3.20 2.89 1awzA8 HIS 114 HD2 -0.13 -0.05 -0.14 -0.04 6.97 6.60 1awzA8 HIS 114 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 1awzA8 LEU 115 H -1.37 0.39 0.16 -0.55 8.37 7.01 1awzA8 LEU 115 HA -0.45 0.09 0.76 -0.75 4.35 4.00 1awzA8 LEU 115 HB2 -0.43 0.06 -0.03 -0.04 1.64 1.20 1awzA8 LEU 115 HB3 -0.53 0.02 -0.03 -0.04 1.64 1.05 1awzA8 LEU 115 HG 0.05 -0.00 -0.10 -0.04 1.64 1.54 1awzA8 LEU 115 HD13 -0.02 0.01 -0.23 -0.04 0.93 0.64 1awzA8 LEU 115 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.71 1awzA8 ASP 116 H -0.28 0.56 0.29 -0.55 8.40 8.43 1awzA8 ASP 116 HA -0.15 0.10 0.58 -0.75 4.63 4.41 1awzA8 ASP 116 HB2 -0.13 0.01 0.18 -0.04 2.71 2.73 1awzA8 ASP 116 HB3 -0.06 -0.06 0.04 -0.04 2.70 2.58 1awzA8 GLN 117 H -0.04 0.23 0.10 -0.55 8.47 8.22 1awzA8 GLN 117 HA 0.01 0.14 0.62 -0.75 4.36 4.37 1awzA8 GLN 117 HB2 0.04 -0.00 0.09 -0.04 2.15 2.24 1awzA8 GLN 117 HB3 0.10 0.17 0.00 -0.04 2.02 2.25 1awzA8 GLN 117 HG2 0.03 -0.00 0.06 -0.04 2.40 2.45 1awzA8 GLN 117 HG3 0.08 0.06 0.04 -0.04 2.39 2.53 1awzA8 GLN 117 HE21 0.44 -0.01 -0.06 -0.04 6.97 7.30 1awzA8 GLN 117 HE22 0.04 0.12 -0.02 -0.04 7.69 7.78 1awzA8 SER 118 H -0.18 0.15 -0.44 -0.55 8.46 7.44 1awzA8 SER 118 HA -0.03 0.23 0.58 -0.75 4.49 4.52 1awzA8 SER 118 HB2 -0.08 -0.02 -0.01 -0.04 3.95 3.80 1awzA8 SER 118 HB3 -0.03 0.07 -0.00 -0.04 3.93 3.93 1awzA8 ILE 119 H -0.33 0.02 -0.01 -0.55 8.25 7.37 1awzA8 ILE 119 HA -0.08 0.17 0.64 -0.75 4.18 4.15 1awzA8 ILE 119 HB -0.31 0.07 -0.12 -0.04 1.89 1.48 1awzA8 ILE 119 HG12 -0.53 -0.14 0.07 -0.04 1.49 0.85 1awzA8 ILE 119 HG13 -1.78 0.04 0.03 -0.04 1.21 -0.54 1awzA8 ILE 119 HG23 -0.12 0.01 0.02 -0.04 0.93 0.79 1awzA8 ILE 119 HD13 -0.54 -0.02 0.03 -0.04 0.88 0.30 1awzA8 PHE 120 H -0.17 -0.08 -0.52 -0.55 8.34 7.02 1awzA8 PHE 120 HA 0.01 0.25 0.43 -0.75 4.62 4.56 1awzA8 PHE 120 HB2 -0.00 -0.03 -0.03 -0.04 3.15 3.04 1awzA8 PHE 120 HB3 0.01 0.04 -0.09 -0.04 3.06 2.98 1awzA8 PHE 120 HD2 -0.00 0.10 -0.30 -0.04 7.28 7.04 1awzA8 PHE 120 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.18 1awzA8 PHE 120 HZ -0.04 0.02 -0.15 -0.04 7.32 7.12 1awzA8 ARG 121 H 0.07 0.11 -0.89 -0.55 8.46 7.19 1awzA8 ARG 121 HA 0.06 0.14 0.67 -0.75 4.34 4.46 1awzA8 ARG 121 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 1awzA8 ARG 121 HB3 0.03 0.00 0.01 -0.04 1.80 1.80 1awzA8 ARG 121 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.58 1awzA8 ARG 121 HG3 0.02 -0.01 -0.17 -0.04 1.67 1.47 1awzA8 ARG 121 HD2 0.03 0.04 0.09 -0.04 3.22 3.34 1awzA8 ARG 121 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 1awzA8 ARG 122 H 0.07 0.19 -0.06 -0.55 8.46 8.10 1awzA8 ARG 122 HA 0.05 0.23 0.65 -0.75 4.34 4.52 1awzA8 ARG 122 HB2 0.05 0.07 0.01 -0.04 1.90 1.99 1awzA8 ARG 122 HB3 0.04 -0.01 -0.02 -0.04 1.80 1.77 1awzA8 ARG 122 HG2 0.05 0.02 -0.10 -0.04 1.67 1.60 1awzA8 ARG 122 HG3 0.04 -0.01 -0.04 -0.04 1.67 1.61 1awzA8 ARG 122 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 1awzA8 ARG 122 HD3 0.03 -0.07 0.02 -0.04 3.22 3.16 1awzA8 PRO 123 HA 0.12 0.14 0.23 -0.51 4.44 4.42 1awzA8 PRO 123 HB2 0.08 0.02 0.04 -0.04 2.28 2.38 1awzA8 PRO 123 HB3 0.08 0.06 -0.01 -0.04 2.02 2.11 1awzA8 PRO 123 HG2 0.08 0.00 0.02 -0.04 2.03 2.09 1awzA8 PRO 123 HG3 0.09 0.06 0.00 -0.04 2.03 2.14 1awzA8 PRO 123 HD2 0.06 0.08 0.12 -0.04 3.68 3.89 1awzA8 PRO 123 HD3 0.06 0.20 -0.02 -0.04 3.65 3.85