============================================================================= 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 -13.612 -5.302 9.892 -99.200 -91.000 HIS 24 0.900 -13.587 -8.991 9.483 -99.200 -91.000 HIS 44 0.900 12.938 3.000 -0.140 -99.200 -91.000 PHE 54 1.000 -15.658 -3.735 0.761 -99.200 -91.000 TYR 67 0.840 1.360 7.899 1.695 -99.200 -91.000 PHE 90 1.000 -7.375 5.483 -1.216 -99.200 -91.000 PHE 96 1.000 -6.633 8.701 -4.431 -99.200 -91.000 PHE 101 1.000 -3.872 3.548 -4.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auzA17 SER 1 H 0.00 0.00 0.06 -0.55 8.46 7.98 1auzA17 SER 1 HA -0.00 -0.11 0.23 -0.75 4.49 3.85 1auzA17 SER 1 HB3 0.00 0.07 0.05 -0.04 3.93 4.02 1auzA17 SER 1 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1auzA17 LEU 2 H 0.01 -0.06 0.15 -0.55 8.37 7.92 1auzA17 LEU 2 HA 0.02 -0.10 0.62 -0.75 4.35 4.15 1auzA17 LEU 2 HB3 0.01 0.02 0.17 -0.04 1.64 1.80 1auzA17 LEU 2 HG 0.03 0.28 -0.05 -0.04 1.64 1.85 1auzA17 LEU 2 HD13 0.05 -0.14 0.08 -0.04 0.93 0.88 1auzA17 LEU 2 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 1auzA17 LEU 2 HB2 0.02 -0.23 0.25 -0.04 1.64 1.64 1auzA17 GLY 3 H 0.03 0.37 0.28 -0.55 8.43 8.56 1auzA17 GLY 3 HA2 0.01 0.24 0.89 -0.51 4.01 4.64 1auzA17 GLY 3 HA3 0.02 -0.08 0.57 -0.51 4.01 4.01 1auzA17 ILE 4 H 0.02 0.26 0.24 -0.55 8.25 8.21 1auzA17 ILE 4 HA 0.02 -0.05 0.47 -0.75 4.18 3.87 1auzA17 ILE 4 HB 0.02 0.24 -0.33 -0.04 1.89 1.78 1auzA17 ILE 4 HG13 0.02 -0.00 -0.05 -0.04 1.21 1.14 1auzA17 ILE 4 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1auzA17 ILE 4 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 1auzA17 ILE 4 HG12 0.02 -0.01 0.09 -0.04 1.49 1.55 1auzA17 ASP 5 H 0.02 0.17 0.12 -0.55 8.40 8.17 1auzA17 ASP 5 HA 0.01 0.12 0.77 -0.75 4.63 4.77 1auzA17 ASP 5 HB3 0.01 -0.21 0.05 -0.04 2.70 2.50 1auzA17 ASP 5 HB2 0.01 0.09 -0.07 -0.04 2.71 2.71 1auzA17 MET 6 H 0.01 0.24 0.24 -0.55 8.47 8.41 1auzA17 MET 6 HA 0.01 0.53 1.20 -0.75 4.52 5.50 1auzA17 MET 6 HB3 0.00 0.06 0.03 -0.04 2.03 2.08 1auzA17 MET 6 HG3 0.01 -0.16 -0.72 -0.04 2.56 1.64 1auzA17 MET 6 HE3 0.01 -0.02 -0.08 -0.04 2.10 1.97 1auzA17 MET 6 HB2 0.00 -0.04 0.05 -0.04 2.15 2.13 1auzA17 MET 6 HG2 0.01 0.07 -0.05 -0.04 2.63 2.61 1auzA17 ASN 7 H 0.00 0.51 0.35 -0.55 8.53 8.84 1auzA17 ASN 7 HA 0.00 0.18 0.82 -0.75 4.76 5.01 1auzA17 ASN 7 HB3 0.00 0.02 -0.00 -0.04 2.79 2.76 1auzA17 ASN 7 HD21 0.00 0.00 0.18 -0.04 7.03 7.17 1auzA17 ASN 7 HD22 0.00 0.00 0.10 -0.04 7.74 7.80 1auzA17 ASN 7 HB2 0.00 -0.02 -0.08 -0.04 2.88 2.74 1auzA17 VAL 8 H 0.00 0.26 0.24 -0.55 8.24 8.19 1auzA17 VAL 8 HA 0.00 0.35 0.85 -0.75 4.13 4.58 1auzA17 VAL 8 HB -0.00 -0.03 -0.11 -0.04 2.12 1.93 1auzA17 VAL 8 HG13 -0.00 -0.03 -0.22 -0.04 0.97 0.68 1auzA17 VAL 8 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 1auzA17 LYS 9 H 0.01 0.23 0.10 -0.55 8.42 8.20 1auzA17 LYS 9 HA 0.01 0.13 0.76 -0.75 4.32 4.46 1auzA17 LYS 9 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 1auzA17 LYS 9 HG3 0.00 0.00 -0.14 -0.04 1.46 1.29 1auzA17 LYS 9 HD3 0.00 -0.15 -0.28 -0.04 1.68 1.21 1auzA17 LYS 9 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1auzA17 LYS 9 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 1auzA17 LYS 9 HG2 0.01 0.20 -0.39 -0.04 1.46 1.24 1auzA17 LYS 9 HD2 0.00 0.13 0.02 -0.04 1.69 1.80 1auzA17 LYS 9 HE2 -0.00 -0.05 -0.09 -0.04 2.99 2.81 1auzA17 GLU 10 H 0.01 0.23 0.07 -0.55 8.60 8.35 1auzA17 GLU 10 HA 0.01 0.06 0.40 -0.75 4.29 4.00 1auzA17 GLU 10 HB3 0.03 0.17 -0.13 -0.04 1.99 2.02 1auzA17 GLU 10 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 1auzA17 GLU 10 HB2 0.02 0.00 0.02 -0.04 2.09 2.09 1auzA17 GLU 10 HG2 0.06 0.03 -0.08 -0.04 2.34 2.31 1auzA17 SER 11 H 0.02 0.13 -1.13 -0.55 8.46 6.93 1auzA17 SER 11 HA -0.03 0.01 0.21 -0.75 4.49 3.93 1auzA17 SER 11 HB3 -0.08 0.02 0.31 -0.04 3.93 4.14 1auzA17 SER 11 HB2 -0.19 -0.06 0.13 -0.04 3.95 3.79 1auzA17 VAL 12 H 0.04 0.51 0.28 -0.55 8.24 8.53 1auzA17 VAL 12 HA 0.09 0.27 0.89 -0.75 4.13 4.62 1auzA17 VAL 12 HB 0.13 0.08 0.09 -0.04 2.12 2.37 1auzA17 VAL 12 HG13 0.02 -0.09 0.12 -0.04 0.97 0.98 1auzA17 VAL 12 HG23 0.03 -0.09 -0.51 -0.04 0.95 0.34 1auzA17 LEU 13 H 0.02 1.03 0.42 -0.55 8.37 9.29 1auzA17 LEU 13 HA 0.00 0.45 1.16 -0.75 4.35 5.21 1auzA17 LEU 13 HB3 -0.00 0.00 0.12 -0.04 1.64 1.71 1auzA17 LEU 13 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 1auzA17 LEU 13 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 1auzA17 LEU 13 HD23 -0.00 -0.06 0.17 -0.04 0.89 0.95 1auzA17 LEU 13 HB2 0.00 -0.08 0.11 -0.04 1.64 1.63 1auzA17 CYS 14 H 0.00 0.14 -0.06 -0.55 8.50 8.03 1auzA17 CYS 14 HA -0.00 0.20 0.60 -0.75 4.58 4.62 1auzA17 CYS 14 HB3 -0.00 0.06 -0.06 -0.04 2.97 2.92 1auzA17 CYS 14 HB2 0.00 -0.10 -0.06 -0.04 2.97 2.78 1auzA17 ILE 15 H -0.00 0.76 0.22 -0.55 8.25 8.68 1auzA17 ILE 15 HA 0.01 0.44 1.18 -0.75 4.18 5.05 1auzA17 ILE 15 HB 0.01 -0.06 0.11 -0.04 1.89 1.91 1auzA17 ILE 15 HG13 0.01 0.01 0.01 -0.04 1.21 1.20 1auzA17 ILE 15 HG23 0.02 -0.04 -0.03 -0.04 0.93 0.83 1auzA17 ILE 15 HD13 0.00 0.06 -0.41 -0.04 0.88 0.49 1auzA17 ILE 15 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.42 1auzA17 ARG 16 H 0.01 0.34 -0.10 -0.55 8.46 8.15 1auzA17 ARG 16 HA 0.02 0.30 0.82 -0.75 4.34 4.73 1auzA17 ARG 16 HB3 0.01 -0.07 0.00 -0.04 1.80 1.71 1auzA17 ARG 16 HG3 0.02 0.32 0.08 -0.04 1.67 2.05 1auzA17 ARG 16 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1auzA17 ARG 16 HB2 0.01 0.01 -0.02 -0.04 1.90 1.86 1auzA17 ARG 16 HG2 0.02 -0.10 -0.05 -0.04 1.67 1.49 1auzA17 ARG 16 HD2 0.01 0.01 -0.15 -0.04 3.22 3.04 1auzA17 LEU 17 H 0.03 0.29 0.17 -0.55 8.37 8.32 1auzA17 LEU 17 HA 0.03 0.12 0.82 -0.75 4.35 4.56 1auzA17 LEU 17 HB3 0.05 -0.01 0.01 -0.04 1.64 1.64 1auzA17 LEU 17 HG 0.05 0.03 -0.11 -0.04 1.64 1.57 1auzA17 LEU 17 HD13 0.06 -0.04 -0.46 -0.04 0.93 0.44 1auzA17 LEU 17 HD23 0.03 -0.06 -0.33 -0.04 0.89 0.49 1auzA17 LEU 17 HB2 0.03 0.07 -0.11 -0.04 1.64 1.59 1auzA17 THR 18 H 0.03 0.17 -0.01 -0.55 8.28 7.92 1auzA17 THR 18 HA 0.04 0.04 0.98 -0.75 4.39 4.70 1auzA17 THR 18 HB 0.02 0.10 0.02 -0.04 4.32 4.43 1auzA17 THR 18 HG23 0.03 0.01 -0.19 -0.04 1.22 1.02 1auzA17 GLY 19 H 0.05 0.44 0.13 -0.55 8.43 8.50 1auzA17 GLY 19 HA2 0.03 0.11 0.27 -0.51 4.01 3.92 1auzA17 GLY 19 HA3 0.04 -0.05 0.69 -0.51 4.01 4.17 1auzA17 GLU 20 H 0.05 0.18 0.22 -0.55 8.60 8.51 1auzA17 GLU 20 HA 0.11 0.18 1.10 -0.75 4.29 4.92 1auzA17 GLU 20 HB3 0.11 -0.09 0.00 -0.04 1.99 1.97 1auzA17 GLU 20 HG3 0.10 0.18 0.04 -0.04 2.34 2.63 1auzA17 GLU 20 HB2 0.05 0.06 0.09 -0.04 2.09 2.24 1auzA17 GLU 20 HG2 0.20 -0.17 0.18 -0.04 2.34 2.51 1auzA17 LEU 21 H 0.23 -0.10 0.20 -0.55 8.37 8.15 1auzA17 LEU 21 HA 0.13 0.28 0.95 -0.75 4.35 4.95 1auzA17 LEU 21 HB3 0.11 -0.05 0.13 -0.04 1.64 1.79 1auzA17 LEU 21 HG 0.12 0.04 -0.07 -0.04 1.64 1.68 1auzA17 LEU 21 HD13 0.09 -0.02 -0.40 -0.04 0.93 0.56 1auzA17 LEU 21 HD23 0.12 0.03 -0.10 -0.04 0.89 0.90 1auzA17 LEU 21 HB2 0.11 -0.00 0.17 -0.04 1.64 1.88 1auzA17 ASP 22 H 0.13 0.23 0.14 -0.55 8.40 8.35 1auzA17 ASP 22 HA 0.32 0.16 0.88 -0.75 4.63 5.24 1auzA17 ASP 22 HB3 0.13 0.13 0.18 -0.04 2.70 3.10 1auzA17 ASP 22 HB2 0.07 -0.18 0.05 -0.04 2.71 2.61 1auzA17 HIS 23 H 0.25 0.26 0.13 -0.55 8.41 8.51 1auzA17 HIS 23 HA -0.02 0.20 0.27 -0.75 4.63 4.34 1auzA17 HIS 23 HB3 -0.04 -0.05 0.18 -0.04 3.20 3.25 1auzA17 HIS 23 HD2 -0.07 -0.11 0.03 -0.04 6.97 6.78 1auzA17 HIS 23 HE1 -0.40 0.07 -0.04 -0.04 7.75 7.34 1auzA17 HIS 23 HB2 -0.09 0.15 0.15 -0.04 3.26 3.44 1auzA17 HIS 24 H -0.12 -0.17 -0.62 -0.55 8.41 6.95 1auzA17 HIS 24 HA -0.32 0.31 0.81 -0.75 4.63 4.68 1auzA17 HIS 24 HB3 -0.16 0.10 -0.02 -0.04 3.20 3.08 1auzA17 HIS 24 HD2 -0.04 -0.05 -0.02 -0.04 6.97 6.82 1auzA17 HIS 24 HE1 -0.00 0.07 -0.02 -0.04 7.75 7.75 1auzA17 HIS 24 HB2 -0.20 -0.12 0.04 -0.04 3.26 2.95 1auzA17 THR 25 H 0.04 -0.19 -0.03 -0.55 8.28 7.56 1auzA17 THR 25 HA 0.03 0.24 0.67 -0.75 4.39 4.57 1auzA17 THR 25 HB 0.05 0.12 0.17 -0.04 4.32 4.62 1auzA17 THR 25 HG23 0.05 -0.06 -0.04 -0.04 1.22 1.13 1auzA17 ALA 26 H 0.04 1.17 0.17 -0.55 8.40 9.23 1auzA17 ALA 26 HA 0.06 0.10 0.44 -0.75 4.34 4.19 1auzA17 ALA 26 HB3 0.07 0.03 -0.07 -0.04 1.41 1.40 1auzA17 GLU 27 H -0.01 0.10 -0.58 -0.55 8.60 7.57 1auzA17 GLU 27 HA 0.01 0.07 0.33 -0.75 4.29 3.95 1auzA17 GLU 27 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 1auzA17 GLU 27 HG3 -0.02 0.07 0.09 -0.04 2.34 2.44 1auzA17 GLU 27 HB2 -0.04 0.08 0.10 -0.04 2.09 2.18 1auzA17 GLU 27 HG2 0.01 -0.03 0.06 -0.04 2.34 2.33 1auzA17 THR 28 H 0.02 0.23 -0.29 -0.55 8.28 7.69 1auzA17 THR 28 HA 0.01 0.05 0.34 -0.75 4.39 4.04 1auzA17 THR 28 HB 0.02 0.13 0.14 -0.04 4.32 4.57 1auzA17 THR 28 HG23 0.02 0.01 -0.11 -0.04 1.22 1.09 1auzA17 LEU 29 H 0.03 0.23 -0.39 -0.55 8.37 7.69 1auzA17 LEU 29 HA 0.02 0.05 0.45 -0.75 4.35 4.12 1auzA17 LEU 29 HB3 0.04 0.08 -0.03 -0.04 1.64 1.69 1auzA17 LEU 29 HG 0.03 0.01 -0.04 -0.04 1.64 1.61 1auzA17 LEU 29 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1auzA17 LEU 29 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1auzA17 LEU 29 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 1auzA17 LYS 30 H 0.03 0.37 -0.25 -0.55 8.42 8.02 1auzA17 LYS 30 HA 0.03 -0.00 0.36 -0.75 4.32 3.96 1auzA17 LYS 30 HB3 0.02 0.09 0.15 -0.04 1.79 2.01 1auzA17 LYS 30 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1auzA17 LYS 30 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 1auzA17 LYS 30 HE3 0.04 0.04 0.03 -0.04 2.99 3.05 1auzA17 LYS 30 HB2 0.02 -0.10 0.21 -0.04 1.87 1.97 1auzA17 LYS 30 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1auzA17 LYS 30 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1auzA17 LYS 30 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 1auzA17 GLN 31 H 0.02 0.41 -0.32 -0.55 8.47 8.03 1auzA17 GLN 31 HA 0.01 0.06 0.52 -0.75 4.36 4.19 1auzA17 GLN 31 HB3 0.01 -0.02 0.07 -0.04 2.02 2.05 1auzA17 GLN 31 HG3 0.01 -0.06 -0.15 -0.04 2.39 2.14 1auzA17 GLN 31 HE21 0.01 -0.06 0.01 -0.04 6.97 6.88 1auzA17 GLN 31 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1auzA17 GLN 31 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1auzA17 GLN 31 HG2 0.01 0.07 0.11 -0.04 2.40 2.55 1auzA17 LYS 32 H 0.02 0.23 -0.18 -0.55 8.42 7.93 1auzA17 LYS 32 HA 0.01 0.05 0.45 -0.75 4.32 4.08 1auzA17 LYS 32 HB3 0.02 -0.01 0.21 -0.04 1.79 1.97 1auzA17 LYS 32 HG3 0.01 0.01 -0.16 -0.04 1.46 1.29 1auzA17 LYS 32 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1auzA17 LYS 32 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1auzA17 LYS 32 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1auzA17 LYS 32 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.37 1auzA17 LYS 32 HD2 0.01 0.01 0.21 -0.04 1.69 1.88 1auzA17 LYS 32 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1auzA17 VAL 33 H 0.02 0.37 -0.52 -0.55 8.24 7.55 1auzA17 VAL 33 HA 0.01 0.08 0.66 -0.75 4.13 4.12 1auzA17 VAL 33 HB 0.02 0.13 0.09 -0.04 2.12 2.32 1auzA17 VAL 33 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 1auzA17 VAL 33 HG23 0.03 -0.05 -0.16 -0.04 0.95 0.72 1auzA17 THR 34 H 0.01 0.47 0.05 -0.55 8.28 8.26 1auzA17 THR 34 HA 0.01 0.02 0.32 -0.75 4.39 3.98 1auzA17 THR 34 HB 0.01 0.03 0.17 -0.04 4.32 4.48 1auzA17 THR 34 HG23 0.01 -0.06 0.07 -0.04 1.22 1.19 1auzA17 GLN 35 H 0.01 0.17 -0.84 -0.55 8.47 7.25 1auzA17 GLN 35 HA 0.00 0.11 0.34 -0.75 4.36 4.06 1auzA17 GLN 35 HB3 -0.00 -0.03 -0.06 -0.04 2.02 1.88 1auzA17 GLN 35 HG3 0.00 0.04 -0.04 -0.04 2.39 2.36 1auzA17 GLN 35 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.85 1auzA17 GLN 35 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1auzA17 GLN 35 HB2 0.00 0.14 -0.01 -0.04 2.15 2.24 1auzA17 GLN 35 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 1auzA17 SER 36 H 0.00 0.28 -0.07 -0.55 8.46 8.13 1auzA17 SER 36 HA -0.01 0.02 0.51 -0.75 4.49 4.26 1auzA17 SER 36 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.87 1auzA17 SER 36 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 1auzA17 LEU 37 H 0.00 0.73 -0.22 -0.55 8.37 8.34 1auzA17 LEU 37 HA -0.00 -0.03 0.25 -0.75 4.35 3.82 1auzA17 LEU 37 HB3 0.00 0.05 -0.10 -0.04 1.64 1.55 1auzA17 LEU 37 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 1auzA17 LEU 37 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1auzA17 LEU 37 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.65 1auzA17 LEU 37 HB2 0.01 -0.04 -0.08 -0.04 1.64 1.49 1auzA17 GLU 38 H -0.00 0.26 -0.78 -0.55 8.60 7.53 1auzA17 GLU 38 HA -0.01 0.13 0.43 -0.75 4.29 4.08 1auzA17 GLU 38 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 1auzA17 GLU 38 HG3 -0.00 -0.11 -0.01 -0.04 2.34 2.18 1auzA17 GLU 38 HB2 -0.00 -0.07 -0.20 -0.04 2.09 1.78 1auzA17 GLU 38 HG2 -0.00 0.31 0.13 -0.04 2.34 2.74 1auzA17 LYS 39 H -0.01 0.16 -0.04 -0.55 8.42 7.97 1auzA17 LYS 39 HA -0.01 0.14 0.61 -0.75 4.32 4.30 1auzA17 LYS 39 HB3 -0.02 0.05 0.16 -0.04 1.79 1.94 1auzA17 LYS 39 HG3 -0.02 -0.01 -0.38 -0.04 1.46 1.01 1auzA17 LYS 39 HD3 -0.04 -0.08 -0.04 -0.04 1.68 1.48 1auzA17 LYS 39 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 1auzA17 LYS 39 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.81 1auzA17 LYS 39 HG2 -0.03 -0.07 -0.06 -0.04 1.46 1.26 1auzA17 LYS 39 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.65 1auzA17 LYS 39 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.83 1auzA17 ASP 40 H -0.02 0.13 -0.22 -0.55 8.40 7.75 1auzA17 ASP 40 HA -0.01 0.11 0.29 -0.75 4.63 4.26 1auzA17 ASP 40 HB3 -0.02 -0.03 0.08 -0.04 2.70 2.69 1auzA17 ASP 40 HB2 -0.02 -0.14 -0.20 -0.04 2.71 2.31 1auzA17 ASP 41 H -0.03 0.05 0.01 -0.55 8.40 7.88 1auzA17 ASP 41 HA -0.03 0.16 0.50 -0.75 4.63 4.52 1auzA17 ASP 41 HB3 -0.05 -0.06 0.16 -0.04 2.70 2.71 1auzA17 ASP 41 HB2 -0.03 0.00 0.12 -0.04 2.71 2.76 1auzA17 ILE 42 H -0.07 0.11 0.00 -0.55 8.25 7.74 1auzA17 ILE 42 HA -0.07 0.15 0.65 -0.75 4.18 4.16 1auzA17 ILE 42 HB -0.06 -0.13 -0.00 -0.04 1.89 1.66 1auzA17 ILE 42 HG13 -0.03 0.03 -0.03 -0.04 1.21 1.14 1auzA17 ILE 42 HG23 -0.10 0.11 -0.03 -0.04 0.93 0.86 1auzA17 ILE 42 HD13 -0.03 -0.01 -0.30 -0.04 0.88 0.50 1auzA17 ILE 42 HG12 -0.03 0.05 -0.18 -0.04 1.49 1.28 1auzA17 ARG 43 H -0.09 0.07 -0.01 -0.55 8.46 7.88 1auzA17 ARG 43 HA -0.23 0.07 0.68 -0.75 4.34 4.10 1auzA17 ARG 43 HB3 -0.05 0.18 0.39 -0.04 1.80 2.28 1auzA17 ARG 43 HG3 -0.06 -0.10 0.25 -0.04 1.67 1.72 1auzA17 ARG 43 HD3 -0.09 -0.21 -0.24 -0.04 3.22 2.64 1auzA17 ARG 43 HB2 -0.06 -0.09 0.14 -0.04 1.90 1.84 1auzA17 ARG 43 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.56 1auzA17 ARG 43 HD2 -0.09 0.08 0.01 -0.04 3.22 3.19 1auzA17 HIS 44 H -0.03 1.25 0.49 -0.55 8.41 9.58 1auzA17 HIS 44 HA -0.04 0.21 1.02 -0.75 4.63 5.06 1auzA17 HIS 44 HB3 -0.04 0.19 0.10 -0.04 3.20 3.41 1auzA17 HIS 44 HD2 -0.02 -0.12 -0.08 -0.04 6.97 6.71 1auzA17 HIS 44 HE1 -0.03 0.03 0.01 -0.04 7.75 7.71 1auzA17 HIS 44 HB2 -0.03 -0.17 -0.12 -0.04 3.26 2.90 1auzA17 ILE 45 H 0.05 0.30 0.27 -0.55 8.25 8.32 1auzA17 ILE 45 HA 0.01 0.23 1.01 -0.75 4.18 4.67 1auzA17 ILE 45 HB -0.02 -0.02 0.17 -0.04 1.89 1.98 1auzA17 ILE 45 HG13 -0.08 -0.05 0.24 -0.04 1.21 1.29 1auzA17 ILE 45 HG23 -0.01 0.08 -0.01 -0.04 0.93 0.95 1auzA17 ILE 45 HD13 -0.07 0.03 0.04 -0.04 0.88 0.83 1auzA17 ILE 45 HG12 -0.05 0.03 0.03 -0.04 1.49 1.46 1auzA17 VAL 46 H -0.01 0.26 0.09 -0.55 8.24 8.02 1auzA17 VAL 46 HA -0.05 0.26 0.56 -0.75 4.13 4.15 1auzA17 VAL 46 HB -0.01 -0.05 -0.66 -0.04 2.12 1.35 1auzA17 VAL 46 HG13 -0.02 -0.06 -0.13 -0.04 0.97 0.72 1auzA17 VAL 46 HG23 -0.03 0.12 -0.40 -0.04 0.95 0.60 1auzA17 LEU 47 H -0.06 0.52 0.23 -0.55 8.37 8.52 1auzA17 LEU 47 HA -0.01 0.20 0.79 -0.75 4.35 4.58 1auzA17 LEU 47 HB3 0.00 -0.03 0.18 -0.04 1.64 1.75 1auzA17 LEU 47 HG -0.05 0.16 0.21 -0.04 1.64 1.93 1auzA17 LEU 47 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1auzA17 LEU 47 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1auzA17 LEU 47 HB2 -0.07 -0.14 0.24 -0.04 1.64 1.63 1auzA17 ASN 48 H 0.02 0.34 0.10 -0.55 8.53 8.44 1auzA17 ASN 48 HA 0.02 -0.01 0.26 -0.75 4.76 4.27 1auzA17 ASN 48 HB3 -0.01 0.10 -0.02 -0.04 2.79 2.82 1auzA17 ASN 48 HD21 -0.01 -0.01 -0.22 -0.04 7.03 6.76 1auzA17 ASN 48 HD22 -0.00 0.01 -0.24 -0.04 7.74 7.47 1auzA17 ASN 48 HB2 0.01 -0.04 -0.13 -0.04 2.88 2.68 1auzA17 LEU 49 H 0.08 0.33 0.11 -0.55 8.37 8.34 1auzA17 LEU 49 HA 0.05 0.25 1.10 -0.75 4.35 4.99 1auzA17 LEU 49 HB3 0.09 -0.05 0.07 -0.04 1.64 1.71 1auzA17 LEU 49 HG 0.07 -0.07 -0.53 -0.04 1.64 1.07 1auzA17 LEU 49 HD13 0.08 0.04 -0.31 -0.04 0.93 0.69 1auzA17 LEU 49 HD23 0.12 0.06 0.06 -0.04 0.89 1.09 1auzA17 LEU 49 HB2 0.07 0.17 0.08 -0.04 1.64 1.91 1auzA17 GLU 50 H 0.04 0.22 0.12 -0.55 8.60 8.43 1auzA17 GLU 50 HA 0.04 0.17 0.70 -0.75 4.29 4.44 1auzA17 GLU 50 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 1auzA17 GLU 50 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 1auzA17 GLU 50 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 1auzA17 GLU 50 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.29 1auzA17 ASP 51 H 0.04 0.08 -0.03 -0.55 8.40 7.94 1auzA17 ASP 51 HA 0.04 0.29 0.84 -0.75 4.63 5.04 1auzA17 ASP 51 HB3 0.04 -0.32 0.33 -0.04 2.70 2.72 1auzA17 ASP 51 HB2 0.03 0.09 0.04 -0.04 2.71 2.83 1auzA17 LEU 52 H 0.05 0.37 -0.33 -0.55 8.37 7.91 1auzA17 LEU 52 HA 0.07 -0.05 0.61 -0.75 4.35 4.23 1auzA17 LEU 52 HB3 0.05 0.04 0.13 -0.04 1.64 1.82 1auzA17 LEU 52 HG 0.05 0.09 -0.11 -0.04 1.64 1.63 1auzA17 LEU 52 HD13 0.02 -0.01 -0.31 -0.04 0.93 0.59 1auzA17 LEU 52 HD23 0.06 -0.05 -0.19 -0.04 0.89 0.67 1auzA17 LEU 52 HB2 0.07 0.16 0.02 -0.04 1.64 1.84 1auzA17 SER 53 H 0.08 0.04 0.15 -0.55 8.46 8.18 1auzA17 SER 53 HA 0.06 0.29 0.96 -0.75 4.49 5.04 1auzA17 SER 53 HB3 0.09 0.09 0.18 -0.04 3.93 4.24 1auzA17 SER 53 HB2 0.06 0.08 -0.02 -0.04 3.95 4.03 1auzA17 PHE 54 H 0.22 -0.02 0.19 -0.55 8.34 8.18 1auzA17 PHE 54 HA 0.01 0.22 0.49 -0.75 4.62 4.58 1auzA17 PHE 54 HB3 0.03 -0.41 0.26 -0.04 3.06 2.90 1auzA17 PHE 54 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 1auzA17 PHE 54 HE2 0.02 -0.06 0.06 -0.04 7.38 7.36 1auzA17 PHE 54 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 1auzA17 PHE 54 HB2 0.02 0.09 0.14 -0.04 3.15 3.36 1auzA17 MET 55 H 0.25 -0.35 0.20 -0.55 8.47 8.03 1auzA17 MET 55 HA 0.01 0.02 0.59 -0.75 4.52 4.40 1auzA17 MET 55 HB3 -0.04 0.25 -0.26 -0.04 2.03 1.94 1auzA17 MET 55 HG3 -0.06 0.05 0.00 -0.04 2.56 2.51 1auzA17 MET 55 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.96 1auzA17 MET 55 HB2 0.05 -0.09 -0.04 -0.04 2.15 2.04 1auzA17 MET 55 HG2 0.05 0.01 -0.05 -0.04 2.63 2.59 1auzA17 ASP 56 H -0.28 0.14 0.22 -0.55 8.40 7.92 1auzA17 ASP 56 HA -0.41 0.43 1.01 -0.75 4.63 4.90 1auzA17 ASP 56 HB3 -0.16 -0.17 0.18 -0.04 2.70 2.51 1auzA17 ASP 56 HB2 -1.70 0.04 0.00 -0.04 2.71 1.02 1auzA17 SER 57 H -0.15 0.28 0.13 -0.55 8.46 8.17 1auzA17 SER 57 HA -0.19 0.13 0.72 -0.75 4.49 4.40 1auzA17 SER 57 HB3 -0.09 0.07 0.20 -0.04 3.93 4.07 1auzA17 SER 57 HB2 -0.13 0.05 0.15 -0.04 3.95 3.98 1auzA17 SER 58 H 0.01 0.04 -0.64 -0.55 8.46 7.33 1auzA17 SER 58 HA 0.05 0.35 0.79 -0.75 4.49 4.93 1auzA17 SER 58 HB3 0.19 0.08 0.18 -0.04 3.93 4.33 1auzA17 SER 58 HB2 0.21 -0.21 0.04 -0.04 3.95 3.94 1auzA17 GLY 59 H 0.06 0.15 -0.10 -0.55 8.43 7.99 1auzA17 GLY 59 HA2 0.07 0.25 0.60 -0.51 4.01 4.43 1auzA17 GLY 59 HA3 0.09 0.06 0.10 -0.51 4.01 3.75 1auzA17 LEU 60 H -0.01 0.05 -0.19 -0.55 8.37 7.67 1auzA17 LEU 60 HA 0.12 0.13 0.31 -0.75 4.35 4.16 1auzA17 LEU 60 HB3 -0.12 0.06 -0.01 -0.04 1.64 1.53 1auzA17 LEU 60 HG -0.07 0.00 -0.05 -0.04 1.64 1.48 1auzA17 LEU 60 HD13 -1.54 -0.01 -0.11 -0.04 0.93 -0.76 1auzA17 LEU 60 HD23 -0.38 0.02 -0.14 -0.04 0.89 0.34 1auzA17 LEU 60 HB2 -0.20 0.04 0.16 -0.04 1.64 1.60 1auzA17 GLY 61 H 0.00 0.20 -0.33 -0.55 8.43 7.75 1auzA17 GLY 61 HA2 0.04 0.08 0.34 -0.51 4.01 3.95 1auzA17 GLY 61 HA3 0.02 0.17 0.19 -0.51 4.01 3.88 1auzA17 VAL 62 H 0.06 0.04 -0.70 -0.55 8.24 7.09 1auzA17 VAL 62 HA 0.05 0.11 0.35 -0.75 4.13 3.89 1auzA17 VAL 62 HB 0.06 -0.15 0.07 -0.04 2.12 2.06 1auzA17 VAL 62 HG13 0.07 0.03 -0.17 -0.04 0.97 0.87 1auzA17 VAL 62 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1auzA17 ILE 63 H 0.12 0.35 -0.44 -0.55 8.25 7.72 1auzA17 ILE 63 HA 0.12 0.19 0.81 -0.75 4.18 4.55 1auzA17 ILE 63 HB 0.22 0.03 0.10 -0.04 1.89 2.19 1auzA17 ILE 63 HG13 0.11 0.07 -0.18 -0.04 1.21 1.17 1auzA17 ILE 63 HG23 0.23 -0.01 -0.13 -0.04 0.93 0.98 1auzA17 ILE 63 HD13 0.16 0.00 -0.19 -0.04 0.88 0.81 1auzA17 ILE 63 HG12 0.14 -0.01 -0.08 -0.04 1.49 1.51 1auzA17 LEU 64 H 0.13 0.77 0.24 -0.55 8.37 8.97 1auzA17 LEU 64 HA 0.15 0.15 0.51 -0.75 4.35 4.41 1auzA17 LEU 64 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.63 1auzA17 LEU 64 HG 0.02 0.09 -0.03 -0.04 1.64 1.68 1auzA17 LEU 64 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.79 1auzA17 LEU 64 HD23 0.03 0.01 -0.13 -0.04 0.89 0.75 1auzA17 LEU 64 HB2 0.12 -0.01 -0.03 -0.04 1.64 1.68 1auzA17 GLY 65 H 0.08 0.71 -0.06 -0.55 8.43 8.62 1auzA17 GLY 65 HA2 0.06 0.04 0.38 -0.51 4.01 3.98 1auzA17 GLY 65 HA3 0.05 0.10 0.28 -0.51 4.01 3.93 1auzA17 ARG 66 H 0.11 0.10 -1.01 -0.55 8.46 7.11 1auzA17 ARG 66 HA 0.05 0.19 0.74 -0.75 4.34 4.57 1auzA17 ARG 66 HB3 0.05 -0.00 -0.09 -0.04 1.80 1.72 1auzA17 ARG 66 HG3 0.03 -0.01 -0.00 -0.04 1.67 1.65 1auzA17 ARG 66 HD3 0.04 -0.05 -0.00 -0.04 3.22 3.17 1auzA17 ARG 66 HB2 0.08 0.11 0.04 -0.04 1.90 2.09 1auzA17 ARG 66 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.60 1auzA17 ARG 66 HD2 0.05 0.21 -0.03 -0.04 3.22 3.42 1auzA17 TYR 67 H 0.23 0.44 0.03 -0.55 8.29 8.44 1auzA17 TYR 67 HA 0.02 -0.02 0.38 -0.75 4.56 4.19 1auzA17 TYR 67 HB3 0.04 0.03 0.11 -0.04 2.98 3.13 1auzA17 TYR 67 HD2 0.03 -0.12 0.01 -0.04 7.15 7.02 1auzA17 TYR 67 HE2 -0.02 0.11 -0.07 -0.04 6.85 6.83 1auzA17 TYR 67 HB2 0.05 0.01 0.30 -0.04 3.06 3.39 1auzA17 LYS 68 H 0.16 0.26 -0.41 -0.55 8.42 7.87 1auzA17 LYS 68 HA 0.11 0.11 0.50 -0.75 4.32 4.29 1auzA17 LYS 68 HB3 0.07 0.00 0.05 -0.04 1.79 1.86 1auzA17 LYS 68 HG3 0.08 0.05 0.01 -0.04 1.46 1.56 1auzA17 LYS 68 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.64 1auzA17 LYS 68 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1auzA17 LYS 68 HB2 0.07 0.05 -0.07 -0.04 1.87 1.88 1auzA17 LYS 68 HG2 0.15 -0.05 0.00 -0.04 1.46 1.53 1auzA17 LYS 68 HD2 0.08 0.02 -0.01 -0.04 1.69 1.74 1auzA17 LYS 68 HE2 0.05 0.03 -0.02 -0.04 2.99 3.00 1auzA17 GLN 69 H 0.06 0.14 -0.47 -0.55 8.47 7.65 1auzA17 GLN 69 HA 0.02 0.09 0.52 -0.75 4.36 4.24 1auzA17 GLN 69 HB3 0.02 -0.01 0.01 -0.04 2.02 2.01 1auzA17 GLN 69 HG3 0.02 -0.02 0.05 -0.04 2.39 2.39 1auzA17 GLN 69 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 1auzA17 GLN 69 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 1auzA17 GLN 69 HB2 0.04 0.07 0.29 -0.04 2.15 2.51 1auzA17 GLN 69 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 1auzA17 ILE 70 H -0.00 0.88 0.02 -0.55 8.25 8.60 1auzA17 ILE 70 HA -0.02 0.10 0.31 -0.75 4.18 3.82 1auzA17 ILE 70 HB -0.06 -0.02 -0.11 -0.04 1.89 1.67 1auzA17 ILE 70 HG13 -0.05 -0.10 -0.32 -0.04 1.21 0.70 1auzA17 ILE 70 HG23 -0.18 -0.06 -0.07 -0.04 0.93 0.58 1auzA17 ILE 70 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.75 1auzA17 ILE 70 HG12 -0.07 0.12 -0.60 -0.04 1.49 0.89 1auzA17 LYS 71 H -0.01 0.32 -0.47 -0.55 8.42 7.71 1auzA17 LYS 71 HA -0.01 0.23 0.49 -0.75 4.32 4.27 1auzA17 LYS 71 HB3 0.03 -0.02 0.00 -0.04 1.79 1.76 1auzA17 LYS 71 HG3 -0.03 -0.04 0.09 -0.04 1.46 1.43 1auzA17 LYS 71 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1auzA17 LYS 71 HE3 0.14 0.05 0.02 -0.04 2.99 3.16 1auzA17 LYS 71 HB2 0.03 0.12 0.16 -0.04 1.87 2.14 1auzA17 LYS 71 HG2 -0.01 0.13 0.13 -0.04 1.46 1.68 1auzA17 LYS 71 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1auzA17 LYS 71 HE2 0.09 -0.02 0.03 -0.04 2.99 3.05 1auzA17 GLN 72 H 0.01 0.18 -0.54 -0.55 8.47 7.58 1auzA17 GLN 72 HA 0.01 0.05 0.55 -0.75 4.36 4.22 1auzA17 GLN 72 HB3 0.02 0.17 0.28 -0.04 2.02 2.45 1auzA17 GLN 72 HG3 0.01 -0.04 -0.23 -0.04 2.39 2.09 1auzA17 GLN 72 HE21 0.01 0.08 -0.03 -0.04 6.97 6.98 1auzA17 GLN 72 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.57 1auzA17 GLN 72 HB2 0.01 -0.11 0.13 -0.04 2.15 2.14 1auzA17 GLN 72 HG2 0.01 0.29 -0.05 -0.04 2.40 2.61 1auzA17 ILE 73 H -0.00 0.20 -0.34 -0.55 8.25 7.56 1auzA17 ILE 73 HA -0.00 0.09 0.65 -0.75 4.18 4.16 1auzA17 ILE 73 HB -0.01 -0.02 0.13 -0.04 1.89 1.94 1auzA17 ILE 73 HG13 0.00 0.03 -0.00 -0.04 1.21 1.20 1auzA17 ILE 73 HG23 -0.02 0.01 0.03 -0.04 0.93 0.91 1auzA17 ILE 73 HD13 -0.01 -0.08 -0.28 -0.04 0.88 0.47 1auzA17 ILE 73 HG12 -0.00 0.20 0.09 -0.04 1.49 1.73 1auzA17 GLY 74 H -0.00 0.13 -0.09 -0.55 8.43 7.92 1auzA17 GLY 74 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 1auzA17 GLY 74 HA3 -0.01 0.15 0.89 -0.51 4.01 4.52 1auzA17 GLY 75 H -0.00 0.37 0.22 -0.55 8.43 8.47 1auzA17 GLY 75 HA2 0.07 0.18 0.82 -0.51 4.01 4.57 1auzA17 GLY 75 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 1auzA17 GLU 76 H 0.06 0.29 0.23 -0.55 8.60 8.63 1auzA17 GLU 76 HA -0.14 0.11 0.49 -0.75 4.29 4.00 1auzA17 GLU 76 HB3 -0.12 0.03 0.09 -0.04 1.99 1.95 1auzA17 GLU 76 HG3 -0.10 0.08 -0.12 -0.04 2.34 2.16 1auzA17 GLU 76 HB2 -0.14 -0.01 -0.11 -0.04 2.09 1.79 1auzA17 GLU 76 HG2 0.03 -0.18 -0.44 -0.04 2.34 1.72 1auzA17 MET 77 H -0.47 0.27 0.15 -0.55 8.47 7.87 1auzA17 MET 77 HA -0.15 0.14 1.05 -0.75 4.52 4.81 1auzA17 MET 77 HB3 -0.28 -0.02 -0.06 -0.04 2.03 1.63 1auzA17 MET 77 HG3 -1.39 0.06 0.10 -0.04 2.56 1.29 1auzA17 MET 77 HE3 0.08 0.01 -0.07 -0.04 2.10 2.08 1auzA17 MET 77 HB2 -0.13 -0.02 -0.01 -0.04 2.15 1.96 1auzA17 MET 77 HG2 -0.22 -0.06 0.03 -0.04 2.63 2.34 1auzA17 VAL 78 H -0.12 0.17 0.11 -0.55 8.24 7.85 1auzA17 VAL 78 HA -0.12 0.33 0.95 -0.75 4.13 4.54 1auzA17 VAL 78 HB -0.11 0.18 0.09 -0.04 2.12 2.24 1auzA17 VAL 78 HG13 -0.13 -0.02 -0.27 -0.04 0.97 0.51 1auzA17 VAL 78 HG23 -0.12 0.07 -0.21 -0.04 0.95 0.65 1auzA17 VAL 79 H -0.32 0.48 0.17 -0.55 8.24 8.02 1auzA17 VAL 79 HA -0.24 0.08 0.88 -0.75 4.13 4.10 1auzA17 VAL 79 HB -0.14 0.03 -0.14 -0.04 2.12 1.82 1auzA17 VAL 79 HG13 -0.53 0.01 -0.01 -0.04 0.97 0.40 1auzA17 VAL 79 HG23 -0.10 -0.01 -0.16 -0.04 0.95 0.64 1auzA17 CYS 80 H -0.18 0.27 -0.08 -0.55 8.50 7.96 1auzA17 CYS 80 HA -0.17 0.11 0.81 -0.75 4.58 4.58 1auzA17 CYS 80 HB3 -0.11 0.10 -0.23 -0.04 2.97 2.69 1auzA17 CYS 80 HB2 0.00 -0.36 0.07 -0.04 2.97 2.64 1auzA17 ALA 81 H 0.12 -0.09 0.13 -0.55 8.40 8.01 1auzA17 ALA 81 HA 0.09 0.00 0.36 -0.75 4.34 4.04 1auzA17 ALA 81 HB3 0.09 0.00 0.01 -0.04 1.41 1.47 1auzA17 ILE 82 H 0.32 -0.08 -0.12 -0.55 8.25 7.81 1auzA17 ILE 82 HA 0.02 0.10 0.23 -0.75 4.18 3.78 1auzA17 ILE 82 HB -0.01 0.03 0.09 -0.04 1.89 1.96 1auzA17 ILE 82 HG13 -0.18 -0.15 0.09 -0.04 1.21 0.93 1auzA17 ILE 82 HG23 0.04 0.11 0.05 -0.04 0.93 1.08 1auzA17 ILE 82 HD13 -1.82 0.04 -0.14 -0.04 0.88 -1.09 1auzA17 ILE 82 HG12 -0.26 0.03 0.09 -0.04 1.49 1.30 1auzA17 SER 83 H -0.03 0.17 0.23 -0.55 8.46 8.28 1auzA17 SER 83 HA 0.02 0.18 0.37 -0.75 4.49 4.31 1auzA17 SER 83 HB3 0.02 0.18 -0.45 -0.04 3.93 3.64 1auzA17 SER 83 HB2 0.02 0.15 0.20 -0.04 3.95 4.28 1auzA17 PRO 84 HA 0.01 0.11 0.57 -0.51 4.44 4.62 1auzA17 PRO 84 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 1auzA17 PRO 84 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1auzA17 PRO 84 HD3 0.01 0.16 0.21 -0.04 3.65 4.00 1auzA17 PRO 84 HB2 0.00 0.08 0.08 -0.04 2.28 2.40 1auzA17 PRO 84 HG2 0.01 0.10 0.06 -0.04 2.03 2.15 1auzA17 PRO 84 HD2 0.01 0.18 0.22 -0.04 3.68 4.04 1auzA17 ALA 85 H -0.01 0.10 -0.39 -0.55 8.40 7.55 1auzA17 ALA 85 HA -0.03 0.20 0.84 -0.75 4.34 4.60 1auzA17 ALA 85 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1auzA17 VAL 86 H -0.03 0.03 -0.16 -0.55 8.24 7.53 1auzA17 VAL 86 HA -0.10 0.35 0.84 -0.75 4.13 4.46 1auzA17 VAL 86 HB -0.02 -0.12 -0.14 -0.04 2.12 1.80 1auzA17 VAL 86 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.71 1auzA17 VAL 86 HG23 -0.05 0.13 -0.08 -0.04 0.95 0.91 1auzA17 LYS 87 H -0.01 0.49 0.26 -0.55 8.42 8.61 1auzA17 LYS 87 HA 0.14 0.09 0.51 -0.75 4.32 4.31 1auzA17 LYS 87 HB3 0.03 -0.00 0.25 -0.04 1.79 2.03 1auzA17 LYS 87 HG3 0.19 0.03 -0.08 -0.04 1.46 1.56 1auzA17 LYS 87 HD3 0.03 -0.04 0.17 -0.04 1.68 1.81 1auzA17 LYS 87 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 1auzA17 LYS 87 HB2 0.33 0.03 0.14 -0.04 1.87 2.33 1auzA17 LYS 87 HG2 0.10 -0.01 -0.32 -0.04 1.46 1.19 1auzA17 LYS 87 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 1auzA17 LYS 87 HE2 0.06 0.00 -0.04 -0.04 2.99 2.97 1auzA17 ARG 88 H -0.04 0.06 -0.50 -0.55 8.46 7.43 1auzA17 ARG 88 HA -0.02 0.14 0.38 -0.75 4.34 4.09 1auzA17 ARG 88 HB3 -0.04 0.08 -0.02 -0.04 1.80 1.79 1auzA17 ARG 88 HG3 -0.08 0.08 -0.13 -0.04 1.67 1.50 1auzA17 ARG 88 HD3 -0.15 -0.07 -0.26 -0.04 3.22 2.70 1auzA17 ARG 88 HB2 -0.05 0.08 0.02 -0.04 1.90 1.91 1auzA17 ARG 88 HG2 -0.13 0.01 -0.59 -0.04 1.67 0.92 1auzA17 ARG 88 HD2 -0.07 -0.22 -0.49 -0.04 3.22 2.39 1auzA17 LEU 89 H -0.22 0.38 -0.43 -0.55 8.37 7.57 1auzA17 LEU 89 HA -0.30 0.10 0.37 -0.75 4.35 3.77 1auzA17 LEU 89 HB3 -0.82 -0.05 -0.10 -0.04 1.64 0.63 1auzA17 LEU 89 HG -0.27 0.01 -0.02 -0.04 1.64 1.32 1auzA17 LEU 89 HD13 -0.27 0.04 0.08 -0.04 0.93 0.74 1auzA17 LEU 89 HD23 -0.30 -0.03 -0.27 -0.04 0.89 0.25 1auzA17 LEU 89 HB2 -0.57 0.32 0.12 -0.04 1.64 1.48 1auzA17 PHE 90 H -0.51 0.23 -0.22 -0.55 8.34 7.28 1auzA17 PHE 90 HA -0.43 0.08 0.56 -0.75 4.62 4.07 1auzA17 PHE 90 HB3 -1.31 -0.09 0.03 -0.04 3.06 1.65 1auzA17 PHE 90 HD2 -0.46 0.00 -0.01 -0.04 7.28 6.77 1auzA17 PHE 90 HE2 -0.13 0.04 -0.09 -0.04 7.38 7.15 1auzA17 PHE 90 HZ 0.07 -0.01 -0.09 -0.04 7.32 7.24 1auzA17 PHE 90 HB2 -4.35 0.14 0.02 -0.04 3.15 -1.08 1auzA17 ASP 91 H -0.27 0.27 -0.27 -0.55 8.40 7.57 1auzA17 ASP 91 HA 0.21 0.05 0.45 -0.75 4.63 4.59 1auzA17 ASP 91 HB3 0.03 0.06 -0.06 -0.04 2.70 2.68 1auzA17 ASP 91 HB2 0.07 0.13 0.18 -0.04 2.71 3.05 1auzA17 MET 92 H -0.13 0.50 -0.23 -0.55 8.47 8.06 1auzA17 MET 92 HA -0.03 0.11 0.49 -0.75 4.52 4.33 1auzA17 MET 92 HB3 -0.08 -0.02 -0.04 -0.04 2.03 1.85 1auzA17 MET 92 HG3 -0.06 -0.01 0.03 -0.04 2.56 2.48 1auzA17 MET 92 HE3 -0.04 0.00 -0.01 -0.04 2.10 2.01 1auzA17 MET 92 HB2 -0.13 0.07 0.17 -0.04 2.15 2.22 1auzA17 MET 92 HG2 -0.04 0.00 0.02 -0.04 2.63 2.56 1auzA17 SER 93 H -0.14 0.21 -0.19 -0.55 8.46 7.79 1auzA17 SER 93 HA -0.06 0.12 0.44 -0.75 4.49 4.23 1auzA17 SER 93 HB3 -0.08 -0.27 0.10 -0.04 3.93 3.64 1auzA17 SER 93 HB2 -0.16 0.20 0.19 -0.04 3.95 4.13 1auzA17 GLY 94 H -0.02 0.45 -0.14 -0.55 8.43 8.18 1auzA17 GLY 94 HA2 0.07 0.08 0.30 -0.51 4.01 3.95 1auzA17 GLY 94 HA3 0.03 0.25 0.67 -0.51 4.01 4.45 1auzA17 LEU 95 H 0.01 0.09 -0.21 -0.55 8.37 7.71 1auzA17 LEU 95 HA 0.04 0.23 0.62 -0.75 4.35 4.49 1auzA17 LEU 95 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.57 1auzA17 LEU 95 HG -0.00 -0.05 0.07 -0.04 1.64 1.62 1auzA17 LEU 95 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1auzA17 LEU 95 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1auzA17 LEU 95 HB2 0.00 0.09 -0.03 -0.04 1.64 1.66 1auzA17 PHE 96 H 0.20 0.23 -0.49 -0.55 8.34 7.73 1auzA17 PHE 96 HA 0.11 0.01 0.30 -0.75 4.62 4.28 1auzA17 PHE 96 HB3 0.02 0.08 -0.14 -0.04 3.06 2.99 1auzA17 PHE 96 HD2 -0.03 0.04 -0.10 -0.04 7.28 7.15 1auzA17 PHE 96 HE2 -0.42 0.05 -0.01 -0.04 7.38 6.96 1auzA17 PHE 96 HZ -0.32 -0.09 0.07 -0.04 7.32 6.93 1auzA17 PHE 96 HB2 0.06 0.20 -0.05 -0.04 3.15 3.32 1auzA17 LYS 97 H 0.12 0.26 -0.45 -0.55 8.42 7.80 1auzA17 LYS 97 HA 0.00 0.05 0.43 -0.75 4.32 4.05 1auzA17 LYS 97 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1auzA17 LYS 97 HG3 0.05 0.17 0.07 -0.04 1.46 1.71 1auzA17 LYS 97 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1auzA17 LYS 97 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1auzA17 LYS 97 HB2 0.02 0.07 -0.02 -0.04 1.87 1.89 1auzA17 LYS 97 HG2 0.06 -0.15 0.01 -0.04 1.46 1.34 1auzA17 LYS 97 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 1auzA17 LYS 97 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1auzA17 ILE 98 H -0.02 0.75 -0.35 -0.55 8.25 8.08 1auzA17 ILE 98 HA -0.21 0.16 0.60 -0.75 4.18 3.98 1auzA17 ILE 98 HB -0.05 -0.04 0.14 -0.04 1.89 1.91 1auzA17 ILE 98 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.15 1auzA17 ILE 98 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1auzA17 ILE 98 HD13 0.00 -0.01 0.03 -0.04 0.88 0.87 1auzA17 ILE 98 HG12 -0.03 0.05 0.04 -0.04 1.49 1.52 1auzA17 ILE 99 H -0.14 0.32 -0.37 -0.55 8.25 7.51 1auzA17 ILE 99 HA -0.97 0.21 0.85 -0.75 4.18 3.51 1auzA17 ILE 99 HB 0.15 -0.05 0.01 -0.04 1.89 1.95 1auzA17 ILE 99 HG13 0.39 -0.13 -0.15 -0.04 1.21 1.29 1auzA17 ILE 99 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1auzA17 ILE 99 HD13 0.06 0.03 -0.16 -0.04 0.88 0.77 1auzA17 ILE 99 HG12 0.02 0.02 -0.35 -0.04 1.49 1.14 1auzA17 ARG 100 H -0.08 0.17 0.01 -0.55 8.46 8.01 1auzA17 ARG 100 HA -0.05 -0.07 0.39 -0.75 4.34 3.86 1auzA17 ARG 100 HB3 0.16 0.06 0.09 -0.04 1.80 2.06 1auzA17 ARG 100 HG3 0.03 0.01 0.00 -0.04 1.67 1.67 1auzA17 ARG 100 HD3 -0.04 -0.02 -0.30 -0.04 3.22 2.83 1auzA17 ARG 100 HB2 0.16 0.11 -0.04 -0.04 1.90 2.08 1auzA17 ARG 100 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1auzA17 ARG 100 HD2 -0.03 -0.06 -0.09 -0.04 3.22 2.99 1auzA17 PHE 101 H -0.18 0.00 0.01 -0.55 8.34 7.62 1auzA17 PHE 101 HA -0.10 0.41 0.93 -0.75 4.62 5.11 1auzA17 PHE 101 HB3 -0.35 -0.02 -0.01 -0.04 3.06 2.63 1auzA17 PHE 101 HD2 -0.24 -0.04 -0.01 -0.04 7.28 6.95 1auzA17 PHE 101 HE2 -0.11 -0.12 -0.32 -0.04 7.38 6.78 1auzA17 PHE 101 HZ 0.02 0.03 -0.27 -0.04 7.32 7.07 1auzA17 PHE 101 HB2 -0.32 -0.07 -0.01 -0.04 3.15 2.71 1auzA17 GLU 102 H 0.26 0.14 0.18 -0.55 8.60 8.63 1auzA17 GLU 102 HA -0.02 0.24 0.60 -0.75 4.29 4.36 1auzA17 GLU 102 HB3 -0.01 -0.28 0.03 -0.04 1.99 1.68 1auzA17 GLU 102 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.15 1auzA17 GLU 102 HB2 -0.05 0.17 -0.30 -0.04 2.09 1.86 1auzA17 GLU 102 HG2 -0.04 0.19 0.00 -0.04 2.34 2.45 1auzA17 GLN 103 H 0.01 0.14 -0.03 -0.55 8.47 8.05 1auzA17 GLN 103 HA 0.08 -0.00 0.67 -0.75 4.36 4.35 1auzA17 GLN 103 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1auzA17 GLN 103 HG3 0.03 -0.03 -0.73 -0.04 2.39 1.62 1auzA17 GLN 103 HE21 0.02 -0.04 -0.07 -0.04 6.97 6.83 1auzA17 GLN 103 HE22 0.01 0.04 -0.07 -0.04 7.69 7.63 1auzA17 GLN 103 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1auzA17 GLN 103 HG2 0.05 0.00 0.09 -0.04 2.40 2.51 1auzA17 SER 104 H 0.04 0.02 0.10 -0.55 8.46 8.08 1auzA17 SER 104 HA 0.01 0.08 0.40 -0.75 4.49 4.23 1auzA17 SER 104 HB3 0.02 0.10 -0.12 -0.04 3.93 3.89 1auzA17 SER 104 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 1auzA17 GLU 105 H 0.01 1.03 0.84 -0.55 8.60 9.93 1auzA17 GLU 105 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1auzA17 GLU 105 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 1auzA17 GLU 105 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.38 1auzA17 GLU 105 HB2 -0.00 0.05 0.21 -0.04 2.09 2.31 1auzA17 GLU 105 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 1auzA17 GLN 106 H -0.01 -0.14 -1.09 -0.55 8.47 6.68 1auzA17 GLN 106 HA -0.03 0.11 0.37 -0.75 4.36 4.06 1auzA17 GLN 106 HB3 -0.04 -0.15 -0.16 -0.04 2.02 1.63 1auzA17 GLN 106 HG3 -0.06 -0.20 -0.06 -0.04 2.39 2.03 1auzA17 GLN 106 HE21 -0.12 -0.27 -0.21 -0.04 6.97 6.33 1auzA17 GLN 106 HE22 -0.21 0.28 -0.15 -0.04 7.69 7.56 1auzA17 GLN 106 HB2 -0.04 0.08 -0.06 -0.04 2.15 2.08 1auzA17 GLN 106 HG2 -0.07 0.04 -0.36 -0.04 2.40 1.97 1auzA17 GLN 107 H -0.01 1.42 -0.23 -0.55 8.47 9.11 1auzA17 GLN 107 HA -0.02 -0.04 0.24 -0.75 4.36 3.79 1auzA17 GLN 107 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1auzA17 GLN 107 HG3 -0.01 -0.07 -0.12 -0.04 2.39 2.14 1auzA17 GLN 107 HE21 -0.01 -0.02 -0.25 -0.04 6.97 6.65 1auzA17 GLN 107 HE22 -0.01 0.02 -0.13 -0.04 7.69 7.53 1auzA17 GLN 107 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 1auzA17 GLN 107 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 1auzA17 ALA 108 H -0.02 0.14 -0.77 -0.55 8.40 7.20 1auzA17 ALA 108 HA -0.03 0.16 0.64 -0.75 4.34 4.36 1auzA17 ALA 108 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 1auzA17 LEU 109 H -0.04 0.02 0.10 -0.55 8.37 7.90 1auzA17 LEU 109 HA -0.06 0.03 0.43 -0.75 4.35 3.99 1auzA17 LEU 109 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.50 1auzA17 LEU 109 HG -0.05 0.03 0.03 -0.04 1.64 1.61 1auzA17 LEU 109 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 1auzA17 LEU 109 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1auzA17 LEU 109 HB2 -0.04 -0.07 0.14 -0.04 1.64 1.63 1auzA17 LEU 110 H -0.05 0.92 -0.48 -0.55 8.37 8.21 1auzA17 LEU 110 HA -0.08 -0.02 0.20 -0.75 4.35 3.69 1auzA17 LEU 110 HB3 -0.04 0.11 -0.17 -0.04 1.64 1.50 1auzA17 LEU 110 HG -0.07 -0.19 -0.20 -0.04 1.64 1.13 1auzA17 LEU 110 HD13 -0.03 0.02 -0.21 -0.04 0.93 0.67 1auzA17 LEU 110 HD23 -0.07 -0.05 -0.10 -0.04 0.89 0.63 1auzA17 LEU 110 HB2 -0.04 -0.01 -0.28 -0.04 1.64 1.26 1auzA17 THR 111 H -0.05 0.41 -0.42 -0.55 8.28 7.67 1auzA17 THR 111 HA -0.04 0.04 0.24 -0.75 4.39 3.88 1auzA17 THR 111 HB -0.04 0.29 0.05 -0.04 4.32 4.57 1auzA17 THR 111 HG23 -0.05 -0.07 -0.38 -0.04 1.22 0.67 1auzA17 LEU 112 H -0.10 0.43 -1.12 -0.55 8.37 7.03 1auzA17 LEU 112 HA -0.15 0.03 0.18 -0.75 4.35 3.66 1auzA17 LEU 112 HB3 -0.50 0.17 0.59 -0.04 1.64 1.86 1auzA17 LEU 112 HG -0.21 -0.02 0.02 -0.04 1.64 1.39 1auzA17 LEU 112 HD13 0.02 -0.12 0.10 -0.04 0.93 0.88 1auzA17 LEU 112 HD23 -0.89 -0.00 0.03 -0.04 0.89 -0.02 1auzA17 LEU 112 HB2 -0.16 0.09 -0.13 -0.04 1.64 1.40 1auzA17 GLY 113 H -0.10 0.18 -0.01 -0.55 8.43 7.95 1auzA17 GLY 113 HA2 -0.07 -0.05 0.24 -0.51 4.01 3.62 1auzA17 GLY 113 HA3 -0.08 0.05 0.34 -0.51 4.01 3.81 1auzA17 VAL 114 H -0.15 0.03 -0.98 -0.55 8.24 6.59 1auzA17 VAL 114 HA -0.07 0.20 0.77 -0.75 4.13 4.27 1auzA17 VAL 114 HB -0.18 0.06 -0.00 -0.04 2.12 1.95 1auzA17 VAL 114 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 1auzA17 VAL 114 HG23 -0.44 0.04 -0.22 -0.04 0.95 0.29 1auzA17 ALA 115 H -0.00 0.20 0.04 -0.55 8.40 8.09 1auzA17 ALA 115 HA 0.01 0.02 0.27 -0.75 4.34 3.89 1auzA17 ALA 115 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 1auzA17 SER 116 H -0.02 -0.01 -0.81 -0.55 8.46 7.07 1auzA17 SER 116 HA -0.01 0.01 0.04 -0.75 4.49 3.77 1auzA17 SER 116 HB3 -0.01 0.15 0.26 -0.04 3.93 4.29 1auzA17 SER 116 HB2 -0.01 -0.08 -0.42 -0.04 3.95 3.40