============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 23 0.900 -13.640 -6.703 9.906 -99.200 -91.000 HIS 24 0.900 -13.790 -10.407 8.382 -99.200 -91.000 HIS 44 0.900 13.312 2.890 -0.583 -99.200 -91.000 PHE 54 1.000 -15.262 -4.638 1.236 -99.200 -91.000 TYR 67 0.840 0.715 7.314 1.723 -99.200 -91.000 PHE 90 1.000 -7.511 5.187 -1.537 -99.200 -91.000 PHE 96 1.000 -6.795 8.504 -4.601 -99.200 -91.000 PHE 101 1.000 -3.745 3.540 -5.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auzA22 SER 1 H -0.02 0.00 0.07 -0.55 8.46 7.96 1auzA22 SER 1 HA -0.04 -0.07 0.23 -0.75 4.49 3.86 1auzA22 SER 1 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.93 1auzA22 SER 1 HB2 -0.04 0.05 0.12 -0.04 3.95 4.04 1auzA22 LEU 2 H -0.02 0.28 0.20 -0.55 8.37 8.28 1auzA22 LEU 2 HA 0.00 0.08 1.00 -0.75 4.35 4.68 1auzA22 LEU 2 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 1auzA22 LEU 2 HG 0.01 0.37 -0.13 -0.04 1.64 1.86 1auzA22 LEU 2 HD13 0.03 -0.08 -0.04 -0.04 0.93 0.80 1auzA22 LEU 2 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 1auzA22 LEU 2 HB2 -0.01 -0.15 0.04 -0.04 1.64 1.47 1auzA22 GLY 3 H 0.01 0.55 0.16 -0.55 8.43 8.60 1auzA22 GLY 3 HA2 0.01 0.20 0.82 -0.51 4.01 4.53 1auzA22 GLY 3 HA3 0.01 -0.06 0.52 -0.51 4.01 3.97 1auzA22 ILE 4 H 0.01 0.28 0.23 -0.55 8.25 8.22 1auzA22 ILE 4 HA 0.02 -0.05 0.43 -0.75 4.18 3.83 1auzA22 ILE 4 HB 0.01 0.17 -0.40 -0.04 1.89 1.63 1auzA22 ILE 4 HG13 0.02 -0.00 -0.07 -0.04 1.21 1.11 1auzA22 ILE 4 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 1auzA22 ILE 4 HD13 0.02 0.01 -0.12 -0.04 0.88 0.74 1auzA22 ILE 4 HG12 0.02 -0.01 0.07 -0.04 1.49 1.53 1auzA22 ASP 5 H 0.02 0.14 0.03 -0.55 8.40 8.04 1auzA22 ASP 5 HA 0.01 0.13 0.80 -0.75 4.63 4.82 1auzA22 ASP 5 HB3 0.01 -0.16 0.02 -0.04 2.70 2.53 1auzA22 ASP 5 HB2 0.01 0.13 -0.03 -0.04 2.71 2.78 1auzA22 MET 6 H 0.01 0.22 0.20 -0.55 8.47 8.35 1auzA22 MET 6 HA 0.01 0.60 1.23 -0.75 4.52 5.61 1auzA22 MET 6 HB3 0.01 0.04 -0.05 -0.04 2.03 1.98 1auzA22 MET 6 HG3 0.01 -0.13 -0.43 -0.04 2.56 1.96 1auzA22 MET 6 HE3 0.01 0.02 -0.06 -0.04 2.10 2.02 1auzA22 MET 6 HB2 0.01 -0.06 0.08 -0.04 2.15 2.13 1auzA22 MET 6 HG2 0.01 0.10 -0.04 -0.04 2.63 2.66 1auzA22 ASN 7 H 0.01 0.72 0.36 -0.55 8.53 9.08 1auzA22 ASN 7 HA 0.00 0.16 0.93 -0.75 4.76 5.09 1auzA22 ASN 7 HB3 0.00 0.02 -0.10 -0.04 2.79 2.68 1auzA22 ASN 7 HD21 0.00 0.11 0.04 -0.04 7.03 7.14 1auzA22 ASN 7 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1auzA22 ASN 7 HB2 0.00 -0.05 -0.09 -0.04 2.88 2.70 1auzA22 VAL 8 H 0.00 0.17 0.20 -0.55 8.24 8.06 1auzA22 VAL 8 HA 0.01 0.56 1.08 -0.75 4.13 5.02 1auzA22 VAL 8 HB -0.00 -0.03 -0.02 -0.04 2.12 2.03 1auzA22 VAL 8 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.73 1auzA22 VAL 8 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.71 1auzA22 LYS 9 H 0.01 0.41 0.20 -0.55 8.42 8.50 1auzA22 LYS 9 HA 0.01 0.13 0.83 -0.75 4.32 4.53 1auzA22 LYS 9 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1auzA22 LYS 9 HG3 0.01 0.02 -0.13 -0.04 1.46 1.31 1auzA22 LYS 9 HD3 0.00 -0.15 -0.71 -0.04 1.68 0.79 1auzA22 LYS 9 HE3 0.00 0.01 -0.13 -0.04 2.99 2.83 1auzA22 LYS 9 HB2 0.02 0.04 0.13 -0.04 1.87 2.01 1auzA22 LYS 9 HG2 0.01 0.25 -0.21 -0.04 1.46 1.47 1auzA22 LYS 9 HD2 0.00 0.15 -0.21 -0.04 1.69 1.60 1auzA22 LYS 9 HE2 0.00 -0.06 -0.13 -0.04 2.99 2.77 1auzA22 GLU 10 H 0.01 0.21 0.05 -0.55 8.60 8.32 1auzA22 GLU 10 HA 0.01 0.03 0.38 -0.75 4.29 3.95 1auzA22 GLU 10 HB3 0.05 0.20 -0.17 -0.04 1.99 2.03 1auzA22 GLU 10 HG3 0.02 -0.02 0.12 -0.04 2.34 2.42 1auzA22 GLU 10 HB2 0.02 -0.05 -0.00 -0.04 2.09 2.02 1auzA22 GLU 10 HG2 0.08 0.12 -0.09 -0.04 2.34 2.42 1auzA22 SER 11 H 0.02 -0.01 -1.33 -0.55 8.46 6.60 1auzA22 SER 11 HA -0.04 -0.03 0.17 -0.75 4.49 3.84 1auzA22 SER 11 HB3 -0.11 -0.01 0.31 -0.04 3.93 4.08 1auzA22 SER 11 HB2 -0.27 -0.03 0.10 -0.04 3.95 3.71 1auzA22 VAL 12 H 0.06 0.54 0.27 -0.55 8.24 8.55 1auzA22 VAL 12 HA 0.11 0.12 0.77 -0.75 4.13 4.38 1auzA22 VAL 12 HB 0.13 0.17 0.16 -0.04 2.12 2.54 1auzA22 VAL 12 HG13 0.03 -0.12 0.15 -0.04 0.97 0.98 1auzA22 VAL 12 HG23 0.03 -0.07 -0.42 -0.04 0.95 0.46 1auzA22 LEU 13 H 0.03 1.47 0.47 -0.55 8.37 9.78 1auzA22 LEU 13 HA 0.01 0.22 0.97 -0.75 4.35 4.79 1auzA22 LEU 13 HB3 0.00 -0.08 0.03 -0.04 1.64 1.55 1auzA22 LEU 13 HG -0.00 0.09 0.28 -0.04 1.64 1.96 1auzA22 LEU 13 HD13 0.00 -0.08 0.10 -0.04 0.93 0.92 1auzA22 LEU 13 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 1auzA22 LEU 13 HB2 0.00 -0.08 0.13 -0.04 1.64 1.65 1auzA22 CYS 14 H 0.01 1.17 0.40 -0.55 8.50 9.53 1auzA22 CYS 14 HA 0.00 0.19 0.61 -0.75 4.58 4.62 1auzA22 CYS 14 HB3 -0.00 0.02 -0.03 -0.04 2.97 2.92 1auzA22 CYS 14 HB2 0.00 -0.16 0.01 -0.04 2.97 2.78 1auzA22 ILE 15 H 0.00 0.79 0.30 -0.55 8.25 8.80 1auzA22 ILE 15 HA 0.01 0.44 1.19 -0.75 4.18 5.07 1auzA22 ILE 15 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 1auzA22 ILE 15 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.14 1auzA22 ILE 15 HG23 0.03 -0.06 -0.04 -0.04 0.93 0.82 1auzA22 ILE 15 HD13 0.01 0.10 -0.44 -0.04 0.88 0.50 1auzA22 ILE 15 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.42 1auzA22 ARG 16 H 0.01 0.56 0.07 -0.55 8.46 8.55 1auzA22 ARG 16 HA 0.02 0.36 1.01 -0.75 4.34 4.98 1auzA22 ARG 16 HB3 0.02 -0.08 -0.02 -0.04 1.80 1.68 1auzA22 ARG 16 HG3 0.02 0.10 -0.07 -0.04 1.67 1.68 1auzA22 ARG 16 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.07 1auzA22 ARG 16 HB2 0.01 0.01 -0.00 -0.04 1.90 1.88 1auzA22 ARG 16 HG2 0.02 -0.06 -0.08 -0.04 1.67 1.51 1auzA22 ARG 16 HD2 0.01 0.02 -0.18 -0.04 3.22 3.03 1auzA22 LEU 17 H 0.04 0.35 0.19 -0.55 8.37 8.40 1auzA22 LEU 17 HA 0.03 0.09 0.73 -0.75 4.35 4.44 1auzA22 LEU 17 HB3 0.03 0.02 -0.15 -0.04 1.64 1.50 1auzA22 LEU 17 HG 0.05 0.03 -0.10 -0.04 1.64 1.58 1auzA22 LEU 17 HD13 0.06 0.02 0.03 -0.04 0.93 0.99 1auzA22 LEU 17 HD23 0.05 -0.03 -0.42 -0.04 0.89 0.45 1auzA22 LEU 17 HB2 0.03 0.28 -0.14 -0.04 1.64 1.77 1auzA22 THR 18 H 0.02 0.12 0.01 -0.55 8.28 7.89 1auzA22 THR 18 HA 0.04 0.02 1.01 -0.75 4.39 4.70 1auzA22 THR 18 HB 0.02 0.11 -0.01 -0.04 4.32 4.40 1auzA22 THR 18 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.03 1auzA22 GLY 19 H 0.04 0.37 0.17 -0.55 8.43 8.47 1auzA22 GLY 19 HA2 0.02 0.14 0.42 -0.51 4.01 4.08 1auzA22 GLY 19 HA3 0.02 -0.02 0.85 -0.51 4.01 4.35 1auzA22 GLU 20 H 0.01 0.23 0.28 -0.55 8.60 8.57 1auzA22 GLU 20 HA 0.11 0.17 1.13 -0.75 4.29 4.95 1auzA22 GLU 20 HB3 -0.13 -0.12 -0.02 -0.04 1.99 1.68 1auzA22 GLU 20 HG3 0.15 -0.18 0.23 -0.04 2.34 2.49 1auzA22 GLU 20 HB2 -0.06 0.14 0.10 -0.04 2.09 2.23 1auzA22 GLU 20 HG2 -0.03 0.02 0.08 -0.04 2.34 2.37 1auzA22 LEU 21 H 0.33 -0.11 0.20 -0.55 8.37 8.23 1auzA22 LEU 21 HA 0.13 0.27 0.95 -0.75 4.35 4.94 1auzA22 LEU 21 HB3 0.15 -0.04 0.10 -0.04 1.64 1.81 1auzA22 LEU 21 HG 0.12 0.02 -0.21 -0.04 1.64 1.53 1auzA22 LEU 21 HD13 0.15 0.03 -0.07 -0.04 0.93 1.00 1auzA22 LEU 21 HD23 0.10 0.03 -0.11 -0.04 0.89 0.87 1auzA22 LEU 21 HB2 0.18 -0.05 0.25 -0.04 1.64 1.98 1auzA22 ASP 22 H 0.06 0.28 0.12 -0.55 8.40 8.32 1auzA22 ASP 22 HA 0.35 0.11 0.85 -0.75 4.63 5.19 1auzA22 ASP 22 HB3 -0.17 0.15 0.12 -0.04 2.70 2.76 1auzA22 ASP 22 HB2 -0.11 -0.08 0.03 -0.04 2.71 2.51 1auzA22 HIS 23 H 0.22 0.25 0.14 -0.55 8.41 8.47 1auzA22 HIS 23 HA -0.00 0.13 0.21 -0.75 4.63 4.21 1auzA22 HIS 23 HB3 -0.03 -0.02 0.14 -0.04 3.20 3.25 1auzA22 HIS 23 HD2 -0.08 -0.08 0.03 -0.04 6.97 6.80 1auzA22 HIS 23 HE1 -0.51 0.07 -0.07 -0.04 7.75 7.19 1auzA22 HIS 23 HB2 -0.06 0.15 0.08 -0.04 3.26 3.38 1auzA22 HIS 24 H -0.36 -0.10 -0.67 -0.55 8.41 6.73 1auzA22 HIS 24 HA -0.40 0.22 0.52 -0.75 4.63 4.21 1auzA22 HIS 24 HB3 -0.21 0.09 -0.04 -0.04 3.20 2.99 1auzA22 HIS 24 HD2 -0.16 0.05 0.02 -0.04 6.97 6.83 1auzA22 HIS 24 HE1 0.11 0.04 -0.01 -0.04 7.75 7.84 1auzA22 HIS 24 HB2 -0.33 -0.14 0.05 -0.04 3.26 2.81 1auzA22 THR 25 H -0.04 -0.10 0.05 -0.55 8.28 7.65 1auzA22 THR 25 HA -0.00 0.18 0.65 -0.75 4.39 4.46 1auzA22 THR 25 HB 0.01 0.07 0.21 -0.04 4.32 4.57 1auzA22 THR 25 HG23 -0.05 -0.10 -0.00 -0.04 1.22 1.02 1auzA22 ALA 26 H 0.02 1.49 0.07 -0.55 8.40 9.44 1auzA22 ALA 26 HA 0.06 0.06 0.31 -0.75 4.34 4.01 1auzA22 ALA 26 HB3 0.07 -0.04 -0.32 -0.04 1.41 1.07 1auzA22 GLU 27 H -0.00 0.18 -0.87 -0.55 8.60 7.36 1auzA22 GLU 27 HA 0.02 0.10 0.44 -0.75 4.29 4.09 1auzA22 GLU 27 HB3 0.01 0.00 -0.00 -0.04 1.99 1.96 1auzA22 GLU 27 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 1auzA22 GLU 27 HB2 -0.03 0.22 0.18 -0.04 2.09 2.42 1auzA22 GLU 27 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 1auzA22 THR 28 H 0.01 0.24 -0.11 -0.55 8.28 7.87 1auzA22 THR 28 HA 0.01 0.06 0.40 -0.75 4.39 4.12 1auzA22 THR 28 HB 0.02 0.09 0.17 -0.04 4.32 4.56 1auzA22 THR 28 HG23 0.01 0.01 -0.03 -0.04 1.22 1.18 1auzA22 LEU 29 H 0.03 0.29 -0.22 -0.55 8.37 7.92 1auzA22 LEU 29 HA 0.03 0.05 0.36 -0.75 4.35 4.04 1auzA22 LEU 29 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 1auzA22 LEU 29 HG 0.07 -0.05 -0.08 -0.04 1.64 1.54 1auzA22 LEU 29 HD13 0.06 0.04 -0.35 -0.04 0.93 0.64 1auzA22 LEU 29 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 1auzA22 LEU 29 HB2 0.05 -0.02 0.02 -0.04 1.64 1.64 1auzA22 LYS 30 H 0.03 0.20 -0.97 -0.55 8.42 7.12 1auzA22 LYS 30 HA 0.03 0.05 0.45 -0.75 4.32 4.11 1auzA22 LYS 30 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 1auzA22 LYS 30 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 1auzA22 LYS 30 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1auzA22 LYS 30 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1auzA22 LYS 30 HB2 0.03 -0.00 0.34 -0.04 1.87 2.19 1auzA22 LYS 30 HG2 0.03 -0.01 0.10 -0.04 1.46 1.54 1auzA22 LYS 30 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.63 1auzA22 LYS 30 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1auzA22 GLN 31 H 0.02 0.47 -0.07 -0.55 8.47 8.35 1auzA22 GLN 31 HA 0.02 0.05 0.49 -0.75 4.36 4.17 1auzA22 GLN 31 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1auzA22 GLN 31 HG3 0.01 -0.05 -0.22 -0.04 2.39 2.09 1auzA22 GLN 31 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1auzA22 GLN 31 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 1auzA22 GLN 31 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1auzA22 GLN 31 HG2 0.02 0.04 0.16 -0.04 2.40 2.57 1auzA22 LYS 32 H 0.02 0.29 -0.20 -0.55 8.42 7.98 1auzA22 LYS 32 HA 0.01 0.04 0.36 -0.75 4.32 3.97 1auzA22 LYS 32 HB3 0.02 -0.02 0.05 -0.04 1.79 1.79 1auzA22 LYS 32 HG3 0.03 -0.03 0.07 -0.04 1.46 1.48 1auzA22 LYS 32 HD3 0.02 -0.03 -0.63 -0.04 1.68 1.01 1auzA22 LYS 32 HE3 0.02 -0.07 -0.12 -0.04 2.99 2.78 1auzA22 LYS 32 HB2 0.02 0.04 0.01 -0.04 1.87 1.90 1auzA22 LYS 32 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1auzA22 LYS 32 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1auzA22 LYS 32 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1auzA22 VAL 33 H 0.02 0.20 -1.05 -0.55 8.24 6.85 1auzA22 VAL 33 HA 0.02 0.08 0.45 -0.75 4.13 3.93 1auzA22 VAL 33 HB 0.02 0.16 0.19 -0.04 2.12 2.45 1auzA22 VAL 33 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1auzA22 VAL 33 HG23 0.04 -0.06 0.17 -0.04 0.95 1.05 1auzA22 THR 34 H 0.02 0.30 0.04 -0.55 8.28 8.09 1auzA22 THR 34 HA 0.01 0.05 0.37 -0.75 4.39 4.06 1auzA22 THR 34 HB 0.01 -0.03 0.12 -0.04 4.32 4.39 1auzA22 THR 34 HG23 0.01 -0.03 0.16 -0.04 1.22 1.32 1auzA22 GLN 35 H 0.01 0.27 -0.42 -0.55 8.47 7.78 1auzA22 GLN 35 HA 0.00 0.08 0.33 -0.75 4.36 4.02 1auzA22 GLN 35 HB3 0.00 -0.01 -0.06 -0.04 2.02 1.92 1auzA22 GLN 35 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.30 1auzA22 GLN 35 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.80 1auzA22 GLN 35 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1auzA22 GLN 35 HB2 0.01 0.04 0.05 -0.04 2.15 2.20 1auzA22 GLN 35 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.34 1auzA22 SER 36 H 0.01 0.40 -0.21 -0.55 8.46 8.11 1auzA22 SER 36 HA -0.00 -0.01 0.51 -0.75 4.49 4.23 1auzA22 SER 36 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 1auzA22 SER 36 HB2 0.01 0.17 0.20 -0.04 3.95 4.28 1auzA22 LEU 37 H 0.01 0.50 -0.30 -0.55 8.37 8.03 1auzA22 LEU 37 HA 0.01 0.09 0.38 -0.75 4.35 4.06 1auzA22 LEU 37 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1auzA22 LEU 37 HG 0.01 -0.12 -0.05 -0.04 1.64 1.45 1auzA22 LEU 37 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1auzA22 LEU 37 HD23 0.02 0.06 -0.11 -0.04 0.89 0.82 1auzA22 LEU 37 HB2 0.01 -0.02 0.16 -0.04 1.64 1.75 1auzA22 GLU 38 H 0.00 0.28 -0.70 -0.55 8.60 7.63 1auzA22 GLU 38 HA -0.01 0.11 0.47 -0.75 4.29 4.11 1auzA22 GLU 38 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.99 1auzA22 GLU 38 HG3 -0.00 0.23 0.34 -0.04 2.34 2.87 1auzA22 GLU 38 HB2 0.00 -0.06 -0.09 -0.04 2.09 1.90 1auzA22 GLU 38 HG2 -0.00 -0.11 0.05 -0.04 2.34 2.23 1auzA22 LYS 39 H -0.01 0.25 0.07 -0.55 8.42 8.18 1auzA22 LYS 39 HA -0.01 0.11 0.62 -0.75 4.32 4.29 1auzA22 LYS 39 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.77 1auzA22 LYS 39 HG3 -0.01 -0.06 -0.08 -0.04 1.46 1.27 1auzA22 LYS 39 HD3 -0.00 -0.10 -0.04 -0.04 1.68 1.50 1auzA22 LYS 39 HE3 -0.00 0.06 0.09 -0.04 2.99 3.10 1auzA22 LYS 39 HB2 -0.01 0.11 0.14 -0.04 1.87 2.07 1auzA22 LYS 39 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.31 1auzA22 LYS 39 HD2 -0.00 0.19 -0.04 -0.04 1.69 1.80 1auzA22 LYS 39 HE2 -0.01 -0.01 0.11 -0.04 2.99 3.04 1auzA22 ASP 40 H -0.02 0.23 -0.10 -0.55 8.40 7.96 1auzA22 ASP 40 HA -0.01 0.07 0.29 -0.75 4.63 4.23 1auzA22 ASP 40 HB3 -0.02 -0.07 0.11 -0.04 2.70 2.68 1auzA22 ASP 40 HB2 -0.02 -0.10 -0.22 -0.04 2.71 2.34 1auzA22 ASP 41 H -0.03 0.06 0.02 -0.55 8.40 7.90 1auzA22 ASP 41 HA -0.03 0.16 0.55 -0.75 4.63 4.56 1auzA22 ASP 41 HB3 -0.05 0.04 0.07 -0.04 2.70 2.73 1auzA22 ASP 41 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.72 1auzA22 ILE 42 H -0.06 0.13 0.06 -0.55 8.25 7.83 1auzA22 ILE 42 HA -0.07 0.25 0.89 -0.75 4.18 4.50 1auzA22 ILE 42 HB -0.05 -0.10 0.10 -0.04 1.89 1.80 1auzA22 ILE 42 HG13 -0.03 -0.02 -0.02 -0.04 1.21 1.10 1auzA22 ILE 42 HG23 -0.11 0.03 0.02 -0.04 0.93 0.83 1auzA22 ILE 42 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.64 1auzA22 ILE 42 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.40 1auzA22 ARG 43 H -0.09 0.22 -0.09 -0.55 8.46 7.95 1auzA22 ARG 43 HA -0.24 0.03 0.65 -0.75 4.34 4.03 1auzA22 ARG 43 HB3 -0.05 0.09 0.37 -0.04 1.80 2.16 1auzA22 ARG 43 HG3 -0.05 -0.03 0.12 -0.04 1.67 1.66 1auzA22 ARG 43 HD3 -0.09 -0.18 -0.45 -0.04 3.22 2.46 1auzA22 ARG 43 HB2 -0.06 -0.01 0.12 -0.04 1.90 1.92 1auzA22 ARG 43 HG2 -0.04 -0.08 -0.01 -0.04 1.67 1.50 1auzA22 ARG 43 HD2 -0.10 0.07 -0.04 -0.04 3.22 3.11 1auzA22 HIS 44 H -0.03 0.98 0.53 -0.55 8.41 9.34 1auzA22 HIS 44 HA -0.04 0.56 1.05 -0.75 4.63 5.46 1auzA22 HIS 44 HB3 -0.04 0.18 0.14 -0.04 3.20 3.44 1auzA22 HIS 44 HD2 -0.02 -0.10 -0.08 -0.04 6.97 6.73 1auzA22 HIS 44 HE1 -0.03 -0.09 -0.04 -0.04 7.75 7.55 1auzA22 HIS 44 HB2 -0.02 -0.24 -0.09 -0.04 3.26 2.86 1auzA22 ILE 45 H 0.05 0.43 0.35 -0.55 8.25 8.53 1auzA22 ILE 45 HA 0.01 0.18 1.01 -0.75 4.18 4.63 1auzA22 ILE 45 HB -0.01 -0.07 0.16 -0.04 1.89 1.92 1auzA22 ILE 45 HG13 -0.09 -0.08 0.22 -0.04 1.21 1.22 1auzA22 ILE 45 HG23 -0.02 0.06 -0.00 -0.04 0.93 0.93 1auzA22 ILE 45 HD13 -0.07 0.00 0.04 -0.04 0.88 0.81 1auzA22 ILE 45 HG12 -0.05 0.01 0.00 -0.04 1.49 1.41 1auzA22 VAL 46 H -0.01 0.25 0.05 -0.55 8.24 7.99 1auzA22 VAL 46 HA -0.04 0.22 0.50 -0.75 4.13 4.05 1auzA22 VAL 46 HB -0.00 -0.04 -0.57 -0.04 2.12 1.46 1auzA22 VAL 46 HG13 -0.01 -0.07 -0.11 -0.04 0.97 0.74 1auzA22 VAL 46 HG23 -0.02 0.12 -0.34 -0.04 0.95 0.67 1auzA22 LEU 47 H -0.05 0.37 0.12 -0.55 8.37 8.26 1auzA22 LEU 47 HA 0.00 0.21 0.82 -0.75 4.35 4.62 1auzA22 LEU 47 HB3 0.02 -0.06 0.16 -0.04 1.64 1.72 1auzA22 LEU 47 HG -0.01 0.06 0.15 -0.04 1.64 1.79 1auzA22 LEU 47 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1auzA22 LEU 47 HD23 0.03 0.02 0.04 -0.04 0.89 0.93 1auzA22 LEU 47 HB2 -0.06 -0.06 0.24 -0.04 1.64 1.72 1auzA22 ASN 48 H 0.02 0.34 0.14 -0.55 8.53 8.49 1auzA22 ASN 48 HA 0.02 0.02 0.32 -0.75 4.76 4.37 1auzA22 ASN 48 HB3 0.01 0.03 -0.24 -0.04 2.79 2.54 1auzA22 ASN 48 HD21 0.02 0.00 -0.17 -0.04 7.03 6.85 1auzA22 ASN 48 HD22 0.01 -0.07 -0.11 -0.04 7.74 7.54 1auzA22 ASN 48 HB2 -0.01 0.12 -0.08 -0.04 2.88 2.87 1auzA22 LEU 49 H 0.10 0.35 0.18 -0.55 8.37 8.44 1auzA22 LEU 49 HA 0.06 0.23 0.98 -0.75 4.35 4.88 1auzA22 LEU 49 HB3 0.10 -0.01 0.01 -0.04 1.64 1.70 1auzA22 LEU 49 HG 0.08 0.19 0.07 -0.04 1.64 1.93 1auzA22 LEU 49 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 1auzA22 LEU 49 HD23 0.08 -0.06 -0.25 -0.04 0.89 0.62 1auzA22 LEU 49 HB2 0.14 0.06 0.16 -0.04 1.64 1.96 1auzA22 GLU 50 H 0.05 0.26 0.15 -0.55 8.60 8.50 1auzA22 GLU 50 HA 0.04 0.19 0.73 -0.75 4.29 4.50 1auzA22 GLU 50 HB3 0.03 0.01 -0.07 -0.04 1.99 1.91 1auzA22 GLU 50 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 1auzA22 GLU 50 HB2 0.03 0.01 -0.01 -0.04 2.09 2.09 1auzA22 GLU 50 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1auzA22 ASP 51 H 0.05 0.07 0.01 -0.55 8.40 7.98 1auzA22 ASP 51 HA 0.04 0.32 0.96 -0.75 4.63 5.19 1auzA22 ASP 51 HB3 0.04 -0.38 0.31 -0.04 2.70 2.62 1auzA22 ASP 51 HB2 0.03 0.08 -0.03 -0.04 2.71 2.75 1auzA22 LEU 52 H 0.06 0.31 -0.25 -0.55 8.37 7.94 1auzA22 LEU 52 HA 0.08 -0.00 0.72 -0.75 4.35 4.40 1auzA22 LEU 52 HB3 0.07 0.07 0.10 -0.04 1.64 1.83 1auzA22 LEU 52 HG 0.08 0.00 -0.04 -0.04 1.64 1.65 1auzA22 LEU 52 HD13 0.07 -0.01 -0.23 -0.04 0.93 0.71 1auzA22 LEU 52 HD23 0.14 -0.00 -0.03 -0.04 0.89 0.96 1auzA22 LEU 52 HB2 0.09 0.07 0.03 -0.04 1.64 1.78 1auzA22 SER 53 H 0.09 0.04 0.11 -0.55 8.46 8.16 1auzA22 SER 53 HA 0.05 0.27 0.93 -0.75 4.49 4.98 1auzA22 SER 53 HB3 0.09 -0.05 0.16 -0.04 3.93 4.09 1auzA22 SER 53 HB2 0.05 0.08 -0.10 -0.04 3.95 3.94 1auzA22 PHE 54 H 0.21 0.11 0.18 -0.55 8.34 8.28 1auzA22 PHE 54 HA 0.00 0.14 0.37 -0.75 4.62 4.38 1auzA22 PHE 54 HB3 0.02 -0.34 0.29 -0.04 3.06 2.99 1auzA22 PHE 54 HD2 0.02 -0.07 -0.03 -0.04 7.28 7.15 1auzA22 PHE 54 HE2 0.03 -0.02 0.13 -0.04 7.38 7.47 1auzA22 PHE 54 HZ 0.04 -0.01 0.05 -0.04 7.32 7.35 1auzA22 PHE 54 HB2 0.01 0.11 0.17 -0.04 3.15 3.40 1auzA22 MET 55 H 0.42 -0.37 0.14 -0.55 8.47 8.11 1auzA22 MET 55 HA 0.15 -0.01 0.59 -0.75 4.52 4.49 1auzA22 MET 55 HB3 0.01 0.15 -0.36 -0.04 2.03 1.80 1auzA22 MET 55 HG3 0.04 -0.05 -0.01 -0.04 2.56 2.51 1auzA22 MET 55 HE3 -0.09 0.12 0.12 -0.04 2.10 2.21 1auzA22 MET 55 HB2 0.09 -0.08 0.05 -0.04 2.15 2.16 1auzA22 MET 55 HG2 -0.11 0.09 -0.13 -0.04 2.63 2.43 1auzA22 ASP 56 H -0.18 0.20 0.21 -0.55 8.40 8.08 1auzA22 ASP 56 HA -0.40 0.42 0.91 -0.75 4.63 4.80 1auzA22 ASP 56 HB3 -0.09 -0.21 0.22 -0.04 2.70 2.59 1auzA22 ASP 56 HB2 -1.35 0.02 0.08 -0.04 2.71 1.42 1auzA22 SER 57 H -0.12 0.24 0.14 -0.55 8.46 8.17 1auzA22 SER 57 HA -0.14 0.19 0.74 -0.75 4.49 4.53 1auzA22 SER 57 HB3 -0.13 0.10 0.08 -0.04 3.93 3.93 1auzA22 SER 57 HB2 -0.08 0.06 0.20 -0.04 3.95 4.09 1auzA22 SER 58 H 0.05 0.03 -0.51 -0.55 8.46 7.48 1auzA22 SER 58 HA 0.06 0.33 0.71 -0.75 4.49 4.83 1auzA22 SER 58 HB3 0.18 0.07 0.16 -0.04 3.93 4.30 1auzA22 SER 58 HB2 0.18 -0.11 -0.04 -0.04 3.95 3.93 1auzA22 GLY 59 H 0.10 0.14 -0.14 -0.55 8.43 7.98 1auzA22 GLY 59 HA2 0.07 0.19 0.43 -0.51 4.01 4.19 1auzA22 GLY 59 HA3 0.09 0.08 0.12 -0.51 4.01 3.79 1auzA22 LEU 60 H -0.01 0.06 -0.39 -0.55 8.37 7.49 1auzA22 LEU 60 HA 0.02 0.11 0.26 -0.75 4.35 3.99 1auzA22 LEU 60 HB3 -0.13 0.08 -0.09 -0.04 1.64 1.45 1auzA22 LEU 60 HG -0.53 0.04 -0.09 -0.04 1.64 1.02 1auzA22 LEU 60 HD13 -0.32 0.00 -0.14 -0.04 0.93 0.43 1auzA22 LEU 60 HD23 -0.82 -0.01 -0.07 -0.04 0.89 -0.05 1auzA22 LEU 60 HB2 -0.16 0.08 0.14 -0.04 1.64 1.66 1auzA22 GLY 61 H 0.00 0.19 -0.51 -0.55 8.43 7.56 1auzA22 GLY 61 HA2 0.02 0.13 0.50 -0.51 4.01 4.15 1auzA22 GLY 61 HA3 0.01 0.14 0.20 -0.51 4.01 3.85 1auzA22 VAL 62 H 0.05 0.05 -0.31 -0.55 8.24 7.48 1auzA22 VAL 62 HA 0.05 0.11 0.38 -0.75 4.13 3.91 1auzA22 VAL 62 HB 0.06 -0.07 0.13 -0.04 2.12 2.20 1auzA22 VAL 62 HG13 0.07 0.02 -0.14 -0.04 0.97 0.88 1auzA22 VAL 62 HG23 0.05 0.07 -0.02 -0.04 0.95 1.01 1auzA22 ILE 63 H 0.09 0.37 -0.52 -0.55 8.25 7.64 1auzA22 ILE 63 HA 0.12 0.15 0.65 -0.75 4.18 4.36 1auzA22 ILE 63 HB 0.17 0.08 0.01 -0.04 1.89 2.11 1auzA22 ILE 63 HG13 0.12 0.02 -0.18 -0.04 1.21 1.12 1auzA22 ILE 63 HG23 0.23 0.01 -0.19 -0.04 0.93 0.94 1auzA22 ILE 63 HD13 0.16 -0.06 -0.18 -0.04 0.88 0.76 1auzA22 ILE 63 HG12 0.16 0.02 -0.07 -0.04 1.49 1.55 1auzA22 LEU 64 H 0.09 0.25 -0.16 -0.55 8.37 8.01 1auzA22 LEU 64 HA 0.08 0.11 0.39 -0.75 4.35 4.17 1auzA22 LEU 64 HB3 0.04 0.02 0.10 -0.04 1.64 1.76 1auzA22 LEU 64 HG 0.02 -0.03 -0.04 -0.04 1.64 1.55 1auzA22 LEU 64 HD13 0.02 0.03 -0.04 -0.04 0.93 0.90 1auzA22 LEU 64 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1auzA22 LEU 64 HB2 0.05 0.19 0.22 -0.04 1.64 2.06 1auzA22 GLY 65 H 0.07 0.58 -0.15 -0.55 8.43 8.38 1auzA22 GLY 65 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 1auzA22 GLY 65 HA3 0.06 0.08 0.22 -0.51 4.01 3.85 1auzA22 ARG 66 H 0.10 0.17 -0.63 -0.55 8.46 7.55 1auzA22 ARG 66 HA 0.06 0.08 0.35 -0.75 4.34 4.07 1auzA22 ARG 66 HB3 0.10 0.02 -0.08 -0.04 1.80 1.80 1auzA22 ARG 66 HG3 0.05 0.01 -0.02 -0.04 1.67 1.67 1auzA22 ARG 66 HD3 0.06 -0.04 -0.07 -0.04 3.22 3.13 1auzA22 ARG 66 HB2 0.09 0.11 0.15 -0.04 1.90 2.21 1auzA22 ARG 66 HG2 0.04 0.01 -0.07 -0.04 1.67 1.62 1auzA22 ARG 66 HD2 0.05 0.01 -0.07 -0.04 3.22 3.17 1auzA22 TYR 67 H 0.25 0.58 -0.15 -0.55 8.29 8.42 1auzA22 TYR 67 HA 0.03 -0.01 0.33 -0.75 4.56 4.15 1auzA22 TYR 67 HB3 0.05 0.06 0.09 -0.04 2.98 3.14 1auzA22 TYR 67 HD2 0.04 -0.10 -0.04 -0.04 7.15 7.01 1auzA22 TYR 67 HE2 0.00 0.03 -0.18 -0.04 6.85 6.67 1auzA22 TYR 67 HB2 0.07 0.04 0.23 -0.04 3.06 3.36 1auzA22 LYS 68 H 0.16 0.32 -0.40 -0.55 8.42 7.94 1auzA22 LYS 68 HA 0.07 0.12 0.67 -0.75 4.32 4.42 1auzA22 LYS 68 HB3 0.07 -0.02 0.08 -0.04 1.79 1.87 1auzA22 LYS 68 HG3 0.19 -0.04 -0.02 -0.04 1.46 1.56 1auzA22 LYS 68 HD3 0.10 0.05 0.22 -0.04 1.68 2.01 1auzA22 LYS 68 HE3 0.05 -0.09 -0.04 -0.04 2.99 2.87 1auzA22 LYS 68 HB2 0.06 0.04 -0.01 -0.04 1.87 1.92 1auzA22 LYS 68 HG2 0.10 -0.05 -0.00 -0.04 1.46 1.46 1auzA22 LYS 68 HD2 0.09 -0.06 -0.19 -0.04 1.69 1.49 1auzA22 LYS 68 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1auzA22 GLN 69 H 0.06 0.27 -0.17 -0.55 8.47 8.08 1auzA22 GLN 69 HA 0.02 0.11 0.68 -0.75 4.36 4.42 1auzA22 GLN 69 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.96 1auzA22 GLN 69 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 1auzA22 GLN 69 HE21 0.02 0.01 -0.03 -0.04 6.97 6.94 1auzA22 GLN 69 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.57 1auzA22 GLN 69 HB2 0.04 0.28 0.13 -0.04 2.15 2.56 1auzA22 GLN 69 HG2 0.02 0.03 0.06 -0.04 2.40 2.47 1auzA22 ILE 70 H 0.01 0.38 -0.27 -0.55 8.25 7.82 1auzA22 ILE 70 HA -0.01 0.21 0.65 -0.75 4.18 4.28 1auzA22 ILE 70 HB 0.01 -0.06 -0.15 -0.04 1.89 1.64 1auzA22 ILE 70 HG13 -0.02 0.03 -0.12 -0.04 1.21 1.06 1auzA22 ILE 70 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.65 1auzA22 ILE 70 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 1auzA22 ILE 70 HG12 -0.03 -0.09 -0.08 -0.04 1.49 1.25 1auzA22 LYS 71 H -0.06 0.39 -0.17 -0.55 8.42 8.03 1auzA22 LYS 71 HA -0.06 0.03 0.02 -0.75 4.32 3.55 1auzA22 LYS 71 HB3 -0.04 -0.00 -0.05 -0.04 1.79 1.65 1auzA22 LYS 71 HG3 -0.23 -0.13 -0.01 -0.04 1.46 1.05 1auzA22 LYS 71 HD3 -0.10 0.02 0.03 -0.04 1.68 1.60 1auzA22 LYS 71 HE3 -0.02 -0.02 0.06 -0.04 2.99 2.97 1auzA22 LYS 71 HB2 -0.12 0.42 0.21 -0.04 1.87 2.35 1auzA22 LYS 71 HG2 -0.09 0.13 -0.18 -0.04 1.46 1.29 1auzA22 LYS 71 HD2 -0.10 -0.06 0.08 -0.04 1.69 1.58 1auzA22 LYS 71 HE2 -0.03 0.07 0.00 -0.04 2.99 2.99 1auzA22 GLN 72 H -0.01 0.13 -0.62 -0.55 8.47 7.42 1auzA22 GLN 72 HA -0.00 0.06 0.44 -0.75 4.36 4.11 1auzA22 GLN 72 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 1auzA22 GLN 72 HG3 -0.00 -0.00 -0.19 -0.04 2.39 2.15 1auzA22 GLN 72 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1auzA22 GLN 72 HE22 0.00 -0.07 0.02 -0.04 7.69 7.60 1auzA22 GLN 72 HB2 0.01 -0.03 0.10 -0.04 2.15 2.18 1auzA22 GLN 72 HG2 0.00 0.10 -0.13 -0.04 2.40 2.33 1auzA22 ILE 73 H -0.01 0.16 -0.60 -0.55 8.25 7.26 1auzA22 ILE 73 HA -0.01 0.12 0.78 -0.75 4.18 4.31 1auzA22 ILE 73 HB -0.01 0.28 0.17 -0.04 1.89 2.29 1auzA22 ILE 73 HG13 -0.00 -0.09 -0.71 -0.04 1.21 0.37 1auzA22 ILE 73 HG23 -0.01 -0.04 0.12 -0.04 0.93 0.95 1auzA22 ILE 73 HD13 0.00 -0.11 -0.00 -0.04 0.88 0.73 1auzA22 ILE 73 HG12 -0.00 0.26 0.07 -0.04 1.49 1.78 1auzA22 GLY 74 H -0.01 -0.02 -0.29 -0.55 8.43 7.56 1auzA22 GLY 74 HA2 -0.02 0.03 0.50 -0.51 4.01 4.02 1auzA22 GLY 74 HA3 -0.01 0.01 0.22 -0.51 4.01 3.73 1auzA22 GLY 75 H 0.00 0.03 -0.06 -0.55 8.43 7.85 1auzA22 GLY 75 HA2 0.04 -0.02 0.41 -0.51 4.01 3.93 1auzA22 GLY 75 HA3 0.18 0.12 0.42 -0.51 4.01 4.22 1auzA22 GLU 76 H 0.11 1.00 0.44 -0.55 8.60 9.60 1auzA22 GLU 76 HA -0.07 0.10 0.77 -0.75 4.29 4.33 1auzA22 GLU 76 HB3 -0.09 -0.05 0.06 -0.04 1.99 1.86 1auzA22 GLU 76 HG3 -0.15 0.17 -0.05 -0.04 2.34 2.27 1auzA22 GLU 76 HB2 -0.13 -0.03 -0.00 -0.04 2.09 1.88 1auzA22 GLU 76 HG2 -0.03 -0.10 -0.31 -0.04 2.34 1.86 1auzA22 MET 77 H -0.22 0.19 0.11 -0.55 8.47 8.00 1auzA22 MET 77 HA -0.17 0.15 0.98 -0.75 4.52 4.73 1auzA22 MET 77 HB3 -0.44 0.02 -0.02 -0.04 2.03 1.55 1auzA22 MET 77 HG3 -3.54 -0.00 -0.00 -0.04 2.56 -1.03 1auzA22 MET 77 HE3 0.06 0.01 0.00 -0.04 2.10 2.13 1auzA22 MET 77 HB2 -0.49 -0.05 0.01 -0.04 2.15 1.58 1auzA22 MET 77 HG2 -1.14 0.06 -0.19 -0.04 2.63 1.31 1auzA22 VAL 78 H -0.11 0.19 0.14 -0.55 8.24 7.90 1auzA22 VAL 78 HA -0.09 0.31 0.88 -0.75 4.13 4.47 1auzA22 VAL 78 HB -0.10 0.14 0.04 -0.04 2.12 2.16 1auzA22 VAL 78 HG13 -0.12 -0.02 -0.24 -0.04 0.97 0.55 1auzA22 VAL 78 HG23 -0.11 0.13 -0.32 -0.04 0.95 0.61 1auzA22 VAL 79 H -0.28 0.34 0.15 -0.55 8.24 7.90 1auzA22 VAL 79 HA -0.26 0.04 0.63 -0.75 4.13 3.79 1auzA22 VAL 79 HB -0.13 0.13 -0.24 -0.04 2.12 1.83 1auzA22 VAL 79 HG13 -0.76 0.04 -0.07 -0.04 0.97 0.14 1auzA22 VAL 79 HG23 -0.20 -0.02 -0.10 -0.04 0.95 0.59 1auzA22 CYS 80 H -0.24 0.34 -0.05 -0.55 8.50 8.01 1auzA22 CYS 80 HA -0.24 0.08 0.78 -0.75 4.58 4.45 1auzA22 CYS 80 HB3 -0.11 0.05 -0.20 -0.04 2.97 2.66 1auzA22 CYS 80 HB2 -0.01 -0.37 0.13 -0.04 2.97 2.68 1auzA22 ALA 81 H 0.11 -0.13 0.16 -0.55 8.40 7.99 1auzA22 ALA 81 HA 0.11 0.03 0.40 -0.75 4.34 4.12 1auzA22 ALA 81 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 1auzA22 ILE 82 H 0.27 -0.11 -0.01 -0.55 8.25 7.85 1auzA22 ILE 82 HA 0.03 0.18 0.46 -0.75 4.18 4.10 1auzA22 ILE 82 HB 0.12 0.03 0.05 -0.04 1.89 2.06 1auzA22 ILE 82 HG13 -0.13 -0.12 0.10 -0.04 1.21 1.02 1auzA22 ILE 82 HG23 0.07 0.12 0.09 -0.04 0.93 1.17 1auzA22 ILE 82 HD13 -1.55 0.04 -0.14 -0.04 0.88 -0.81 1auzA22 ILE 82 HG12 -0.14 0.04 0.10 -0.04 1.49 1.45 1auzA22 SER 83 H 0.00 0.20 0.23 -0.55 8.46 8.36 1auzA22 SER 83 HA 0.03 0.17 0.38 -0.75 4.49 4.32 1auzA22 SER 83 HB3 0.01 -0.29 -0.07 -0.04 3.93 3.55 1auzA22 SER 83 HB2 0.03 0.19 -0.45 -0.04 3.95 3.68 1auzA22 PRO 84 HA 0.02 0.12 0.57 -0.51 4.44 4.65 1auzA22 PRO 84 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 1auzA22 PRO 84 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1auzA22 PRO 84 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 1auzA22 PRO 84 HB2 0.01 0.09 0.07 -0.04 2.28 2.41 1auzA22 PRO 84 HG2 0.01 0.10 0.06 -0.04 2.03 2.15 1auzA22 PRO 84 HD2 0.02 0.16 0.22 -0.04 3.68 4.04 1auzA22 ALA 85 H 0.01 0.08 -0.35 -0.55 8.40 7.59 1auzA22 ALA 85 HA -0.02 0.23 0.84 -0.75 4.34 4.64 1auzA22 ALA 85 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1auzA22 VAL 86 H -0.00 0.05 -0.22 -0.55 8.24 7.52 1auzA22 VAL 86 HA -0.05 0.38 0.91 -0.75 4.13 4.61 1auzA22 VAL 86 HB 0.00 -0.12 -0.11 -0.04 2.12 1.85 1auzA22 VAL 86 HG13 0.02 -0.04 -0.13 -0.04 0.97 0.77 1auzA22 VAL 86 HG23 0.00 0.09 -0.20 -0.04 0.95 0.81 1auzA22 LYS 87 H 0.02 0.52 0.25 -0.55 8.42 8.65 1auzA22 LYS 87 HA 0.14 0.10 0.51 -0.75 4.32 4.31 1auzA22 LYS 87 HB3 0.07 0.03 0.26 -0.04 1.79 2.11 1auzA22 LYS 87 HG3 0.31 -0.02 -0.12 -0.04 1.46 1.59 1auzA22 LYS 87 HD3 0.06 0.00 0.00 -0.04 1.68 1.70 1auzA22 LYS 87 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 1auzA22 LYS 87 HB2 0.39 0.02 0.14 -0.04 1.87 2.39 1auzA22 LYS 87 HG2 0.10 0.00 -0.20 -0.04 1.46 1.32 1auzA22 LYS 87 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 1auzA22 LYS 87 HE2 0.09 0.01 -0.05 -0.04 2.99 3.01 1auzA22 ARG 88 H -0.02 0.07 -0.61 -0.55 8.46 7.34 1auzA22 ARG 88 HA -0.02 0.11 0.35 -0.75 4.34 4.02 1auzA22 ARG 88 HB3 -0.03 0.04 -0.07 -0.04 1.80 1.69 1auzA22 ARG 88 HG3 -0.08 0.07 -0.13 -0.04 1.67 1.49 1auzA22 ARG 88 HD3 -0.15 -0.02 -0.15 -0.04 3.22 2.86 1auzA22 ARG 88 HB2 -0.04 0.07 0.01 -0.04 1.90 1.90 1auzA22 ARG 88 HG2 -0.12 -0.00 -0.63 -0.04 1.67 0.87 1auzA22 ARG 88 HD2 -0.07 -0.30 -0.58 -0.04 3.22 2.22 1auzA22 LEU 89 H -0.20 0.41 -0.41 -0.55 8.37 7.62 1auzA22 LEU 89 HA -0.30 0.10 0.37 -0.75 4.35 3.76 1auzA22 LEU 89 HB3 -0.99 -0.04 -0.06 -0.04 1.64 0.51 1auzA22 LEU 89 HG -0.27 0.05 0.03 -0.04 1.64 1.40 1auzA22 LEU 89 HD13 -0.31 -0.05 -0.08 -0.04 0.93 0.45 1auzA22 LEU 89 HD23 -0.30 -0.03 -0.07 -0.04 0.89 0.45 1auzA22 LEU 89 HB2 -0.41 0.29 0.16 -0.04 1.64 1.64 1auzA22 PHE 90 H -0.49 0.21 -0.22 -0.55 8.34 7.29 1auzA22 PHE 90 HA -0.44 0.11 0.58 -0.75 4.62 4.12 1auzA22 PHE 90 HB3 -1.36 -0.09 0.04 -0.04 3.06 1.61 1auzA22 PHE 90 HD2 -0.48 -0.01 -0.02 -0.04 7.28 6.73 1auzA22 PHE 90 HE2 -0.16 0.05 -0.09 -0.04 7.38 7.14 1auzA22 PHE 90 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 1auzA22 PHE 90 HB2 -4.33 0.12 0.03 -0.04 3.15 -1.07 1auzA22 ASP 91 H -0.27 0.38 -0.17 -0.55 8.40 7.79 1auzA22 ASP 91 HA 0.21 0.03 0.46 -0.75 4.63 4.57 1auzA22 ASP 91 HB3 0.03 0.06 -0.06 -0.04 2.70 2.68 1auzA22 ASP 91 HB2 0.06 0.13 0.12 -0.04 2.71 2.99 1auzA22 MET 92 H -0.13 0.53 -0.23 -0.55 8.47 8.10 1auzA22 MET 92 HA -0.03 0.14 0.61 -0.75 4.52 4.48 1auzA22 MET 92 HB3 -0.07 -0.03 -0.02 -0.04 2.03 1.87 1auzA22 MET 92 HG3 -0.05 -0.08 -0.04 -0.04 2.56 2.35 1auzA22 MET 92 HE3 -0.07 -0.01 -0.03 -0.04 2.10 1.96 1auzA22 MET 92 HB2 -0.12 0.12 0.13 -0.04 2.15 2.24 1auzA22 MET 92 HG2 -0.04 -0.01 0.01 -0.04 2.63 2.55 1auzA22 SER 93 H -0.15 0.17 -0.26 -0.55 8.46 7.67 1auzA22 SER 93 HA -0.08 0.11 0.41 -0.75 4.49 4.18 1auzA22 SER 93 HB3 -0.08 -0.13 -0.03 -0.04 3.93 3.64 1auzA22 SER 93 HB2 -0.20 0.09 0.27 -0.04 3.95 4.07 1auzA22 GLY 94 H -0.02 0.26 -0.49 -0.55 8.43 7.63 1auzA22 GLY 94 HA2 0.06 0.04 0.26 -0.51 4.01 3.86 1auzA22 GLY 94 HA3 0.02 0.15 0.37 -0.51 4.01 4.04 1auzA22 LEU 95 H 0.02 0.08 -0.33 -0.55 8.37 7.60 1auzA22 LEU 95 HA 0.05 0.27 0.87 -0.75 4.35 4.79 1auzA22 LEU 95 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.52 1auzA22 LEU 95 HG 0.01 -0.05 0.06 -0.04 1.64 1.62 1auzA22 LEU 95 HD13 0.03 0.01 0.05 -0.04 0.93 0.97 1auzA22 LEU 95 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1auzA22 LEU 95 HB2 0.00 0.16 -0.16 -0.04 1.64 1.60 1auzA22 PHE 96 H 0.20 0.28 -0.06 -0.55 8.34 8.21 1auzA22 PHE 96 HA 0.12 0.05 0.31 -0.75 4.62 4.34 1auzA22 PHE 96 HB3 0.03 0.07 -0.12 -0.04 3.06 2.99 1auzA22 PHE 96 HD2 -0.04 0.04 -0.10 -0.04 7.28 7.14 1auzA22 PHE 96 HE2 -0.51 0.04 -0.02 -0.04 7.38 6.86 1auzA22 PHE 96 HZ -0.37 -0.08 0.06 -0.04 7.32 6.88 1auzA22 PHE 96 HB2 0.07 0.19 -0.01 -0.04 3.15 3.36 1auzA22 LYS 97 H 0.15 0.17 -0.45 -0.55 8.42 7.74 1auzA22 LYS 97 HA 0.05 0.05 0.41 -0.75 4.32 4.07 1auzA22 LYS 97 HB3 0.04 0.06 0.07 -0.04 1.79 1.92 1auzA22 LYS 97 HG3 0.06 0.10 -0.02 -0.04 1.46 1.56 1auzA22 LYS 97 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1auzA22 LYS 97 HE3 0.04 -0.06 -0.03 -0.04 2.99 2.90 1auzA22 LYS 97 HB2 0.05 0.08 -0.05 -0.04 1.87 1.91 1auzA22 LYS 97 HG2 0.08 -0.15 -0.03 -0.04 1.46 1.31 1auzA22 LYS 97 HD2 0.03 0.05 0.00 -0.04 1.69 1.73 1auzA22 LYS 97 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1auzA22 ILE 98 H 0.04 0.67 -0.43 -0.55 8.25 7.98 1auzA22 ILE 98 HA 0.01 0.14 0.56 -0.75 4.18 4.13 1auzA22 ILE 98 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 1auzA22 ILE 98 HG13 0.03 -0.03 0.01 -0.04 1.21 1.18 1auzA22 ILE 98 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.67 1auzA22 ILE 98 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1auzA22 ILE 98 HG12 0.05 0.04 0.05 -0.04 1.49 1.60 1auzA22 ILE 99 H -0.07 0.37 -0.39 -0.55 8.25 7.60 1auzA22 ILE 99 HA -1.91 0.21 0.81 -0.75 4.18 2.54 1auzA22 ILE 99 HB 0.09 -0.07 -0.01 -0.04 1.89 1.86 1auzA22 ILE 99 HG13 0.30 -0.10 -0.15 -0.04 1.21 1.21 1auzA22 ILE 99 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1auzA22 ILE 99 HD13 -0.33 0.06 -0.15 -0.04 0.88 0.41 1auzA22 ILE 99 HG12 -0.03 -0.01 -0.35 -0.04 1.49 1.06 1auzA22 ARG 100 H 0.02 0.16 0.03 -0.55 8.46 8.11 1auzA22 ARG 100 HA -0.00 -0.10 0.38 -0.75 4.34 3.86 1auzA22 ARG 100 HB3 0.16 0.09 0.12 -0.04 1.80 2.12 1auzA22 ARG 100 HG3 0.02 -0.06 0.07 -0.04 1.67 1.65 1auzA22 ARG 100 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1auzA22 ARG 100 HB2 0.23 0.09 -0.10 -0.04 1.90 2.08 1auzA22 ARG 100 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.56 1auzA22 ARG 100 HD2 0.07 0.07 0.01 -0.04 3.22 3.33 1auzA22 PHE 101 H -0.17 -0.01 0.01 -0.55 8.34 7.62 1auzA22 PHE 101 HA -0.10 0.40 0.93 -0.75 4.62 5.10 1auzA22 PHE 101 HB3 -0.42 -0.02 -0.03 -0.04 3.06 2.54 1auzA22 PHE 101 HD2 -0.21 0.04 -0.06 -0.04 7.28 7.00 1auzA22 PHE 101 HE2 -0.07 -0.12 -0.41 -0.04 7.38 6.74 1auzA22 PHE 101 HZ 0.03 0.08 -0.29 -0.04 7.32 7.09 1auzA22 PHE 101 HB2 -0.33 -0.06 -0.05 -0.04 3.15 2.67 1auzA22 GLU 102 H 0.17 0.17 0.18 -0.55 8.60 8.57 1auzA22 GLU 102 HA -0.02 0.24 0.66 -0.75 4.29 4.42 1auzA22 GLU 102 HB3 -0.03 -0.30 0.05 -0.04 1.99 1.67 1auzA22 GLU 102 HG3 -0.03 0.05 0.09 -0.04 2.34 2.41 1auzA22 GLU 102 HB2 -0.07 0.17 -0.24 -0.04 2.09 1.91 1auzA22 GLU 102 HG2 -0.03 -0.10 -0.04 -0.04 2.34 2.13 1auzA22 GLN 103 H 0.01 0.14 -0.02 -0.55 8.47 8.06 1auzA22 GLN 103 HA 0.09 0.02 0.73 -0.75 4.36 4.44 1auzA22 GLN 103 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1auzA22 GLN 103 HG3 0.03 0.01 -0.73 -0.04 2.39 1.65 1auzA22 GLN 103 HE21 0.03 -0.07 -0.06 -0.04 6.97 6.83 1auzA22 GLN 103 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 1auzA22 GLN 103 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 1auzA22 GLN 103 HG2 0.06 -0.02 0.07 -0.04 2.40 2.46 1auzA22 SER 104 H 0.05 -0.00 0.12 -0.55 8.46 8.08 1auzA22 SER 104 HA 0.02 0.08 0.43 -0.75 4.49 4.26 1auzA22 SER 104 HB3 0.02 0.09 -0.12 -0.04 3.93 3.87 1auzA22 SER 104 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1auzA22 GLU 105 H 0.01 0.95 0.87 -0.55 8.60 9.88 1auzA22 GLU 105 HA -0.01 0.07 0.39 -0.75 4.29 4.00 1auzA22 GLU 105 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 1auzA22 GLU 105 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 1auzA22 GLU 105 HB2 -0.00 0.05 0.22 -0.04 2.09 2.32 1auzA22 GLU 105 HG2 -0.01 -0.00 -0.09 -0.04 2.34 2.20 1auzA22 GLN 106 H -0.01 -0.13 -1.08 -0.55 8.47 6.70 1auzA22 GLN 106 HA -0.04 0.09 0.38 -0.75 4.36 4.04 1auzA22 GLN 106 HB3 -0.05 -0.15 -0.15 -0.04 2.02 1.62 1auzA22 GLN 106 HG3 -0.07 -0.18 -0.11 -0.04 2.39 2.00 1auzA22 GLN 106 HE21 -0.21 -0.16 -0.64 -0.04 6.97 5.91 1auzA22 GLN 106 HE22 -0.26 0.19 -0.04 -0.04 7.69 7.54 1auzA22 GLN 106 HB2 -0.05 0.07 -0.05 -0.04 2.15 2.08 1auzA22 GLN 106 HG2 -0.09 0.03 -0.38 -0.04 2.40 1.92 1auzA22 GLN 107 H -0.02 1.70 -0.13 -0.55 8.47 9.47 1auzA22 GLN 107 HA -0.02 -0.03 0.25 -0.75 4.36 3.81 1auzA22 GLN 107 HB3 -0.01 0.00 -0.05 -0.04 2.02 1.92 1auzA22 GLN 107 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 1auzA22 GLN 107 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 1auzA22 GLN 107 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 1auzA22 GLN 107 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.14 1auzA22 GLN 107 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.31 1auzA22 ALA 108 H -0.03 0.16 -0.75 -0.55 8.40 7.24 1auzA22 ALA 108 HA -0.03 0.17 0.67 -0.75 4.34 4.39 1auzA22 ALA 108 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1auzA22 LEU 109 H -0.04 0.04 0.11 -0.55 8.37 7.94 1auzA22 LEU 109 HA -0.06 -0.01 0.43 -0.75 4.35 3.96 1auzA22 LEU 109 HB3 -0.06 0.05 -0.04 -0.04 1.64 1.54 1auzA22 LEU 109 HG -0.04 -0.01 0.03 -0.04 1.64 1.57 1auzA22 LEU 109 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 1auzA22 LEU 109 HD23 -0.06 0.01 0.02 -0.04 0.89 0.82 1auzA22 LEU 109 HB2 -0.05 -0.07 0.15 -0.04 1.64 1.63 1auzA22 LEU 110 H -0.05 0.87 -0.54 -0.55 8.37 8.10 1auzA22 LEU 110 HA -0.09 -0.02 0.23 -0.75 4.35 3.73 1auzA22 LEU 110 HB3 -0.04 0.22 -0.14 -0.04 1.64 1.63 1auzA22 LEU 110 HG -0.05 0.03 -0.27 -0.04 1.64 1.32 1auzA22 LEU 110 HD13 -0.09 -0.11 -0.14 -0.04 0.93 0.54 1auzA22 LEU 110 HD23 -0.03 0.04 -0.19 -0.04 0.89 0.67 1auzA22 LEU 110 HB2 -0.06 -0.18 -0.33 -0.04 1.64 1.02 1auzA22 THR 111 H -0.05 0.39 -0.35 -0.55 8.28 7.73 1auzA22 THR 111 HA -0.03 0.03 0.28 -0.75 4.39 3.91 1auzA22 THR 111 HB -0.04 0.22 0.15 -0.04 4.32 4.60 1auzA22 THR 111 HG23 -0.05 -0.00 -0.20 -0.04 1.22 0.92 1auzA22 LEU 112 H -0.10 0.23 -1.12 -0.55 8.37 6.84 1auzA22 LEU 112 HA -0.14 0.02 0.13 -0.75 4.35 3.61 1auzA22 LEU 112 HB3 -0.18 0.14 -0.10 -0.04 1.64 1.46 1auzA22 LEU 112 HG -1.20 -0.04 0.15 -0.04 1.64 0.51 1auzA22 LEU 112 HD13 -0.24 -0.14 -0.79 -0.04 0.93 -0.28 1auzA22 LEU 112 HD23 -0.92 -0.02 0.01 -0.04 0.89 -0.08 1auzA22 LEU 112 HB2 -0.28 -0.07 0.19 -0.04 1.64 1.44 1auzA22 GLY 113 H -0.10 0.07 -0.04 -0.55 8.43 7.82 1auzA22 GLY 113 HA2 -0.07 -0.09 0.22 -0.51 4.01 3.56 1auzA22 GLY 113 HA3 -0.08 0.03 0.32 -0.51 4.01 3.78 1auzA22 VAL 114 H -0.11 0.07 -0.62 -0.55 8.24 7.04 1auzA22 VAL 114 HA -0.06 -0.09 0.26 -0.75 4.13 3.49 1auzA22 VAL 114 HB -0.19 0.26 -0.41 -0.04 2.12 1.73 1auzA22 VAL 114 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 1auzA22 VAL 114 HG23 -0.05 -0.04 0.16 -0.04 0.95 0.97 1auzA22 ALA 115 H -0.03 0.03 -0.16 -0.55 8.40 7.69 1auzA22 ALA 115 HA -0.00 -0.01 0.29 -0.75 4.34 3.87 1auzA22 ALA 115 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 1auzA22 SER 116 H -0.01 0.18 0.01 -0.55 8.46 8.10 1auzA22 SER 116 HA -0.01 0.06 0.18 -0.75 4.49 3.97 1auzA22 SER 116 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 1auzA22 SER 116 HB2 -0.01 0.16 -0.41 -0.04 3.95 3.65