============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 4 0.840 -15.136 2.714 3.678 -99.200 -91.000 HIS 5 0.900 -17.484 0.374 -3.519 -99.200 -91.000 PHE 16 1.000 -11.425 -4.222 -0.656 -99.200 -91.000 TYR 35 0.840 -10.624 5.495 10.467 -99.200 -91.000 HIS 38 0.900 -10.937 9.562 8.566 -99.200 -91.000 HIS 56 0.900 -20.244 -11.988 7.036 -99.200 -91.000 HIS 58 0.900 -11.965 -14.991 3.976 -99.200 -91.000 PHE 61 1.000 -1.273 -8.842 3.252 -99.200 -91.000 TYR 63 0.840 4.176 -2.021 -3.169 -99.200 -91.000 HIS 104 0.900 20.560 6.080 -7.520 -99.200 -91.000 HIS 109 0.900 29.984 12.077 3.090 -99.200 -91.000 TYR 114 0.840 20.043 4.851 4.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bshA8 ALA 1 HA 0.04 -0.04 0.24 -0.75 4.34 3.82 1bshA8 ALA 1 HB3 0.03 -0.06 0.08 -0.04 1.41 1.41 1bshA8 MET 2 H 0.03 0.01 0.10 -0.55 8.47 8.06 1bshA8 MET 2 HA 0.05 -0.02 0.35 -0.75 4.52 4.15 1bshA8 MET 2 HB2 0.02 -0.11 0.19 -0.04 2.15 2.21 1bshA8 MET 2 HB3 0.02 -0.01 0.17 -0.04 2.03 2.17 1bshA8 MET 2 HG2 0.02 -0.01 0.03 -0.04 2.63 2.62 1bshA8 MET 2 HG3 0.02 0.09 -0.17 -0.04 2.56 2.46 1bshA8 MET 2 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1bshA8 THR 3 H 0.01 -0.03 0.18 -0.55 8.28 7.89 1bshA8 THR 3 HA -0.19 -0.09 0.56 -0.75 4.39 3.91 1bshA8 THR 3 HB -0.04 -0.10 -0.13 -0.04 4.32 4.00 1bshA8 THR 3 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1bshA8 TYR 4 H -0.71 0.21 0.26 -0.55 8.29 7.50 1bshA8 TYR 4 HA 0.08 0.33 0.88 -0.75 4.56 5.09 1bshA8 TYR 4 HB2 0.08 -0.02 -0.44 -0.04 3.06 2.64 1bshA8 TYR 4 HB3 0.05 -0.04 -0.11 -0.04 2.98 2.84 1bshA8 TYR 4 HD2 0.05 0.00 -0.60 -0.04 7.15 6.57 1bshA8 TYR 4 HE2 -0.01 -0.07 -0.52 -0.04 6.85 6.20 1bshA8 HIS 5 H 0.45 0.40 0.17 -0.55 8.41 8.89 1bshA8 HIS 5 HA 0.20 0.27 1.03 -0.75 4.63 5.38 1bshA8 HIS 5 HB2 0.09 -0.02 -0.04 -0.04 3.26 3.26 1bshA8 HIS 5 HB3 0.12 0.06 0.19 -0.04 3.20 3.53 1bshA8 HIS 5 HD2 0.04 -0.08 -0.07 -0.04 6.97 6.81 1bshA8 HIS 5 HE1 0.06 -0.02 -0.21 -0.04 7.75 7.53 1bshA8 LEU 6 H -0.13 0.44 0.19 -0.55 8.37 8.33 1bshA8 LEU 6 HA 0.07 0.27 1.02 -0.75 4.35 4.96 1bshA8 LEU 6 HB2 0.13 -0.05 -0.14 -0.04 1.64 1.54 1bshA8 LEU 6 HB3 0.37 -0.01 -0.32 -0.04 1.64 1.65 1bshA8 LEU 6 HG 0.57 -0.00 -0.24 -0.04 1.64 1.93 1bshA8 LEU 6 HD13 0.16 -0.03 -0.47 -0.04 0.93 0.56 1bshA8 LEU 6 HD23 -0.43 -0.01 -0.21 -0.04 0.89 0.20 1bshA8 ASP 7 H 0.06 0.21 -0.06 -0.55 8.40 8.06 1bshA8 ASP 7 HA 0.06 0.26 0.83 -0.75 4.63 5.03 1bshA8 ASP 7 HB2 0.25 0.05 -0.07 -0.04 2.71 2.89 1bshA8 ASP 7 HB3 0.11 -0.06 0.16 -0.04 2.70 2.87 1bshA8 VAL 8 H 0.14 0.38 0.20 -0.55 8.24 8.41 1bshA8 VAL 8 HA 0.05 0.22 1.00 -0.75 4.13 4.65 1bshA8 VAL 8 HB 0.05 -0.04 -0.03 -0.04 2.12 2.05 1bshA8 VAL 8 HG13 0.13 -0.01 0.14 -0.04 0.97 1.19 1bshA8 VAL 8 HG23 0.03 0.02 -0.22 -0.04 0.95 0.74 1bshA8 VAL 9 H 0.04 0.65 0.40 -0.55 8.24 8.77 1bshA8 VAL 9 HA 0.04 0.14 0.93 -0.75 4.13 4.48 1bshA8 VAL 9 HB 0.03 0.01 0.02 -0.04 2.12 2.14 1bshA8 VAL 9 HG13 0.02 0.06 -0.00 -0.04 0.97 1.01 1bshA8 VAL 9 HG23 0.04 0.04 -0.35 -0.04 0.95 0.65 1bshA8 SER 10 H 0.03 0.18 0.08 -0.55 8.46 8.20 1bshA8 SER 10 HA 0.02 0.09 0.95 -0.75 4.49 4.80 1bshA8 SER 10 HB2 0.03 -0.09 -0.07 -0.04 3.95 3.78 1bshA8 SER 10 HB3 0.02 0.10 -0.25 -0.04 3.93 3.76 1bshA8 ALA 11 H 0.02 0.23 -0.01 -0.55 8.40 8.09 1bshA8 ALA 11 HA 0.01 0.05 0.41 -0.75 4.34 4.06 1bshA8 ALA 11 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 1bshA8 GLU 12 H 0.02 0.06 -0.16 -0.55 8.60 7.98 1bshA8 GLU 12 HA 0.01 0.19 0.59 -0.75 4.29 4.33 1bshA8 GLU 12 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 1bshA8 GLU 12 HB3 0.01 -0.02 0.17 -0.04 1.99 2.11 1bshA8 GLU 12 HG2 0.01 0.05 0.14 -0.04 2.34 2.50 1bshA8 GLU 12 HG3 0.01 0.04 -0.39 -0.04 2.34 1.96 1bshA8 GLN 13 H 0.02 0.23 -0.09 -0.55 8.47 8.08 1bshA8 GLN 13 HA 0.02 0.12 0.64 -0.75 4.36 4.38 1bshA8 GLN 13 HB2 0.02 0.03 -0.27 -0.04 2.15 1.89 1bshA8 GLN 13 HB3 0.03 -0.07 -0.08 -0.04 2.02 1.86 1bshA8 GLN 13 HG2 0.03 0.01 -0.08 -0.04 2.40 2.31 1bshA8 GLN 13 HG3 0.02 -0.04 0.12 -0.04 2.39 2.45 1bshA8 GLN 13 HE21 0.01 0.02 0.06 -0.04 6.97 7.02 1bshA8 GLN 13 HE22 0.01 -0.01 0.05 -0.04 7.69 7.70 1bshA8 GLN 14 H 0.01 0.17 0.12 -0.55 8.47 8.22 1bshA8 GLN 14 HA 0.02 0.14 0.75 -0.75 4.36 4.52 1bshA8 GLN 14 HB2 0.00 0.00 0.10 -0.04 2.15 2.21 1bshA8 GLN 14 HB3 -0.00 0.03 -0.08 -0.04 2.02 1.92 1bshA8 GLN 14 HG2 0.00 0.04 -0.05 -0.04 2.40 2.35 1bshA8 GLN 14 HG3 0.01 0.02 -0.13 -0.04 2.39 2.25 1bshA8 GLN 14 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 1bshA8 GLN 14 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1bshA8 MET 15 H 0.04 0.23 0.17 -0.55 8.47 8.37 1bshA8 MET 15 HA 0.04 0.21 0.90 -0.75 4.52 4.92 1bshA8 MET 15 HB2 0.09 0.03 0.11 -0.04 2.15 2.34 1bshA8 MET 15 HB3 0.09 -0.06 -0.04 -0.04 2.03 1.97 1bshA8 MET 15 HG2 0.05 0.08 -0.70 -0.04 2.63 2.01 1bshA8 MET 15 HG3 0.06 0.02 -0.18 -0.04 2.56 2.41 1bshA8 MET 15 HE3 0.08 0.06 -0.13 -0.04 2.10 2.07 1bshA8 PHE 16 H 0.14 0.25 0.23 -0.55 8.34 8.41 1bshA8 PHE 16 HA -0.02 0.21 0.87 -0.75 4.62 4.92 1bshA8 PHE 16 HB2 -0.01 0.01 -0.18 -0.04 3.15 2.92 1bshA8 PHE 16 HB3 -0.02 -0.11 0.02 -0.04 3.06 2.91 1bshA8 PHE 16 HD2 -0.05 -0.00 -0.25 -0.04 7.28 6.94 1bshA8 PHE 16 HE2 -0.05 0.02 -0.14 -0.04 7.38 7.17 1bshA8 PHE 16 HZ -0.05 0.22 0.04 -0.04 7.32 7.50 1bshA8 SER 17 H -0.76 0.19 -0.03 -0.55 8.46 7.32 1bshA8 SER 17 HA -0.16 0.28 0.74 -0.75 4.49 4.60 1bshA8 SER 17 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 1bshA8 SER 17 HB3 -0.04 0.02 -0.23 -0.04 3.93 3.65 1bshA8 GLY 18 H -0.35 0.44 0.24 -0.55 8.43 8.21 1bshA8 GLY 18 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 1bshA8 GLY 18 HA3 -0.19 0.05 0.60 -0.51 4.01 3.96 1bshA8 LEU 19 H -0.01 0.09 0.18 -0.55 8.37 8.09 1bshA8 LEU 19 HA 0.10 0.26 0.54 -0.75 4.35 4.49 1bshA8 LEU 19 HB2 0.05 -0.14 0.14 -0.04 1.64 1.65 1bshA8 LEU 19 HB3 0.05 0.07 0.14 -0.04 1.64 1.85 1bshA8 LEU 19 HG 0.04 -0.05 0.12 -0.04 1.64 1.71 1bshA8 LEU 19 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 1bshA8 LEU 19 HD23 0.10 0.03 -0.11 -0.04 0.89 0.86 1bshA8 VAL 20 H -0.04 0.57 0.30 -0.55 8.24 8.52 1bshA8 VAL 20 HA 0.03 -0.07 0.43 -0.75 4.13 3.76 1bshA8 VAL 20 HB 0.18 0.04 0.03 -0.04 2.12 2.32 1bshA8 VAL 20 HG13 0.22 0.20 -0.40 -0.04 0.97 0.95 1bshA8 VAL 20 HG23 -0.29 -0.05 -0.37 -0.04 0.95 0.20 1bshA8 GLU 21 H -0.17 0.20 0.18 -0.55 8.60 8.26 1bshA8 GLU 21 HA -0.53 0.07 0.75 -0.75 4.29 3.83 1bshA8 GLU 21 HB2 -0.07 0.01 0.06 -0.04 2.09 2.05 1bshA8 GLU 21 HB3 -0.14 -0.02 0.09 -0.04 1.99 1.88 1bshA8 GLU 21 HG2 -0.06 0.05 -0.12 -0.04 2.34 2.16 1bshA8 GLU 21 HG3 -0.09 -0.09 -0.18 -0.04 2.34 1.94 1bshA8 LYS 22 H -0.09 0.25 0.23 -0.55 8.42 8.24 1bshA8 LYS 22 HA 0.01 0.26 0.93 -0.75 4.32 4.77 1bshA8 LYS 22 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 1bshA8 LYS 22 HB3 -0.04 -0.07 0.24 -0.04 1.79 1.88 1bshA8 LYS 22 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.34 1bshA8 LYS 22 HG3 -0.05 0.05 -0.00 -0.04 1.46 1.43 1bshA8 LYS 22 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 1bshA8 LYS 22 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.52 1bshA8 LYS 22 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1bshA8 LYS 22 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1bshA8 ILE 23 H 0.05 0.54 -0.04 -0.55 8.25 8.25 1bshA8 ILE 23 HA -0.07 0.29 1.03 -0.75 4.18 4.68 1bshA8 ILE 23 HB -0.09 0.01 -0.06 -0.04 1.89 1.71 1bshA8 ILE 23 HG12 0.15 0.39 0.19 -0.04 1.49 2.17 1bshA8 ILE 23 HG13 0.03 -0.19 -0.20 -0.04 1.21 0.81 1bshA8 ILE 23 HG23 -0.13 -0.03 -0.25 -0.04 0.93 0.49 1bshA8 ILE 23 HD13 0.09 0.02 -0.20 -0.04 0.88 0.75 1bshA8 GLN 24 H -0.02 0.45 0.16 -0.55 8.47 8.52 1bshA8 GLN 24 HA 0.02 -0.05 0.69 -0.75 4.36 4.27 1bshA8 GLN 24 HB2 0.01 0.06 -0.15 -0.04 2.15 2.02 1bshA8 GLN 24 HB3 0.01 0.07 -0.27 -0.04 2.02 1.78 1bshA8 GLN 24 HG2 0.00 0.34 0.20 -0.04 2.40 2.90 1bshA8 GLN 24 HG3 0.00 -0.16 0.01 -0.04 2.39 2.21 1bshA8 GLN 24 HE21 -0.01 -0.05 -0.11 -0.04 6.97 6.76 1bshA8 GLN 24 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.59 1bshA8 VAL 25 H 0.00 0.20 -0.35 -0.55 8.24 7.54 1bshA8 VAL 25 HA -0.01 0.20 0.81 -0.75 4.13 4.37 1bshA8 VAL 25 HB -0.02 0.09 -0.13 -0.04 2.12 2.01 1bshA8 VAL 25 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 1bshA8 VAL 25 HG23 -0.01 -0.03 0.05 -0.04 0.95 0.91 1bshA8 THR 26 H -0.01 0.53 0.17 -0.55 8.28 8.43 1bshA8 THR 26 HA -0.01 0.09 0.73 -0.75 4.39 4.46 1bshA8 THR 26 HB -0.00 -0.05 0.11 -0.04 4.32 4.34 1bshA8 THR 26 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.05 1bshA8 GLY 27 H -0.01 0.18 -0.06 -0.55 8.43 7.99 1bshA8 GLY 27 HA2 -0.03 0.38 0.99 -0.51 4.01 4.84 1bshA8 GLY 27 HA3 -0.02 -0.13 0.29 -0.51 4.01 3.64 1bshA8 SER 28 H -0.01 0.07 0.08 -0.55 8.46 8.06 1bshA8 SER 28 HA -0.01 0.22 0.85 -0.75 4.49 4.80 1bshA8 SER 28 HB2 -0.02 -0.01 -0.08 -0.04 3.95 3.80 1bshA8 SER 28 HB3 -0.01 -0.09 0.13 -0.04 3.93 3.92 1bshA8 GLU 29 H -0.01 0.04 0.19 -0.55 8.60 8.27 1bshA8 GLU 29 HA -0.00 0.10 0.72 -0.75 4.29 4.36 1bshA8 GLU 29 HB2 -0.00 -0.05 0.19 -0.04 2.09 2.18 1bshA8 GLU 29 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 1bshA8 GLU 29 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1bshA8 GLU 29 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1bshA8 GLY 30 H 0.00 0.09 0.17 -0.55 8.43 8.15 1bshA8 GLY 30 HA2 0.01 0.01 0.33 -0.51 4.01 3.86 1bshA8 GLY 30 HA3 0.02 0.07 0.46 -0.51 4.01 4.04 1bshA8 GLU 31 H 0.02 0.09 0.02 -0.55 8.60 8.18 1bshA8 GLU 31 HA 0.01 0.19 0.40 -0.75 4.29 4.13 1bshA8 GLU 31 HB2 0.00 -0.05 -0.50 -0.04 2.09 1.51 1bshA8 GLU 31 HB3 0.00 -0.04 0.13 -0.04 1.99 2.04 1bshA8 GLU 31 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.19 1bshA8 GLU 31 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 1bshA8 LEU 32 H 0.02 0.30 0.17 -0.55 8.37 8.31 1bshA8 LEU 32 HA 0.05 0.11 0.69 -0.75 4.35 4.45 1bshA8 LEU 32 HB2 0.08 -0.08 -0.02 -0.04 1.64 1.57 1bshA8 LEU 32 HB3 0.13 0.07 -0.09 -0.04 1.64 1.70 1bshA8 LEU 32 HG 0.04 0.26 -0.23 -0.04 1.64 1.66 1bshA8 LEU 32 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.95 1bshA8 LEU 32 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1bshA8 GLY 33 H 0.10 0.24 0.18 -0.55 8.43 8.41 1bshA8 GLY 33 HA2 -0.02 0.14 0.79 -0.51 4.01 4.42 1bshA8 GLY 33 HA3 0.02 0.03 0.03 -0.51 4.01 3.58 1bshA8 ILE 34 H 0.08 0.47 0.20 -0.55 8.25 8.45 1bshA8 ILE 34 HA -0.69 0.06 0.63 -0.75 4.18 3.43 1bshA8 ILE 34 HB 0.03 -0.10 -0.13 -0.04 1.89 1.65 1bshA8 ILE 34 HG12 -0.13 0.07 -0.52 -0.04 1.49 0.87 1bshA8 ILE 34 HG13 -0.16 -0.04 -0.08 -0.04 1.21 0.90 1bshA8 ILE 34 HG23 -0.30 0.05 -0.09 -0.04 0.93 0.55 1bshA8 ILE 34 HD13 -0.28 0.03 0.20 -0.04 0.88 0.79 1bshA8 TYR 35 H -0.78 0.12 0.16 -0.55 8.29 7.24 1bshA8 TYR 35 HA 0.08 0.55 1.04 -0.75 4.56 5.48 1bshA8 TYR 35 HB2 0.05 0.03 -0.08 -0.04 3.06 3.03 1bshA8 TYR 35 HB3 0.01 0.07 0.11 -0.04 2.98 3.13 1bshA8 TYR 35 HD2 0.01 0.09 -0.41 -0.04 7.15 6.81 1bshA8 TYR 35 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.64 1bshA8 PRO 36 HA 0.24 0.12 0.49 -0.51 4.44 4.77 1bshA8 PRO 36 HB2 0.09 0.09 0.27 -0.04 2.28 2.69 1bshA8 PRO 36 HB3 0.08 -0.08 0.23 -0.04 2.02 2.20 1bshA8 PRO 36 HG2 0.08 0.08 0.16 -0.04 2.03 2.32 1bshA8 PRO 36 HG3 0.03 -0.03 0.20 -0.04 2.03 2.18 1bshA8 PRO 36 HD2 0.21 0.11 0.17 -0.04 3.68 4.13 1bshA8 PRO 36 HD3 0.09 0.25 0.33 -0.04 3.65 4.27 1bshA8 GLY 37 H 0.13 0.29 0.26 -0.55 8.43 8.57 1bshA8 GLY 37 HA2 0.08 0.04 0.28 -0.51 4.01 3.89 1bshA8 GLY 37 HA3 0.12 0.14 0.72 -0.51 4.01 4.48 1bshA8 HIS 38 H 0.06 0.05 0.24 -0.55 8.41 8.22 1bshA8 HIS 38 HA -0.10 0.19 0.88 -0.75 4.63 4.84 1bshA8 HIS 38 HB2 -0.48 -0.14 0.16 -0.04 3.26 2.76 1bshA8 HIS 38 HB3 -0.24 0.15 0.11 -0.04 3.20 3.17 1bshA8 HIS 38 HD2 -0.17 0.05 0.00 -0.04 6.97 6.81 1bshA8 HIS 38 HE1 -0.07 -0.00 0.03 -0.04 7.75 7.66 1bshA8 ALA 39 H -0.80 0.06 0.17 -0.55 8.40 7.28 1bshA8 ALA 39 HA -0.11 0.20 0.70 -0.75 4.34 4.38 1bshA8 ALA 39 HB3 -0.19 -0.00 0.02 -0.04 1.41 1.19 1bshA8 PRO 40 HA -0.05 0.17 0.48 -0.51 4.44 4.53 1bshA8 PRO 40 HB2 -0.03 0.02 0.18 -0.04 2.28 2.40 1bshA8 PRO 40 HB3 -0.04 0.06 0.08 -0.04 2.02 2.08 1bshA8 PRO 40 HG2 -0.04 0.01 0.13 -0.04 2.03 2.09 1bshA8 PRO 40 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 1bshA8 PRO 40 HD2 -0.07 0.07 0.14 -0.04 3.68 3.78 1bshA8 PRO 40 HD3 -0.06 0.17 0.21 -0.04 3.65 3.93 1bshA8 LEU 41 H -0.02 0.34 0.23 -0.55 8.37 8.38 1bshA8 LEU 41 HA -0.02 0.10 0.69 -0.75 4.35 4.36 1bshA8 LEU 41 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1bshA8 LEU 41 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1bshA8 LEU 41 HG -0.00 -0.07 0.21 -0.04 1.64 1.73 1bshA8 LEU 41 HD13 0.00 0.00 -0.13 -0.04 0.93 0.76 1bshA8 LEU 41 HD23 0.10 0.04 0.06 -0.04 0.89 1.05 1bshA8 LEU 42 H -0.01 0.14 0.09 -0.55 8.37 8.04 1bshA8 LEU 42 HA -0.01 0.22 1.02 -0.75 4.35 4.82 1bshA8 LEU 42 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.70 1bshA8 LEU 42 HB3 -0.01 -0.00 0.23 -0.04 1.64 1.81 1bshA8 LEU 42 HG -0.02 0.08 -0.22 -0.04 1.64 1.44 1bshA8 LEU 42 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1bshA8 LEU 42 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1bshA8 THR 43 H -0.01 0.20 -0.02 -0.55 8.28 7.90 1bshA8 THR 43 HA -0.01 0.18 0.92 -0.75 4.39 4.73 1bshA8 THR 43 HB -0.00 -0.11 0.23 -0.04 4.32 4.40 1bshA8 THR 43 HG23 -0.00 -0.05 -0.09 -0.04 1.22 1.04 1bshA8 ALA 44 H -0.01 0.08 0.19 -0.55 8.40 8.12 1bshA8 ALA 44 HA -0.01 0.07 0.99 -0.75 4.34 4.64 1bshA8 ALA 44 HB3 -0.01 0.06 0.15 -0.04 1.41 1.57 1bshA8 ILE 45 H -0.01 0.42 -0.12 -0.55 8.25 7.98 1bshA8 ILE 45 HA -0.02 0.15 0.70 -0.75 4.18 4.25 1bshA8 ILE 45 HB -0.02 -0.04 -0.51 -0.04 1.89 1.29 1bshA8 ILE 45 HG12 -0.04 0.07 -0.34 -0.04 1.49 1.14 1bshA8 ILE 45 HG13 -0.03 -0.02 -0.12 -0.04 1.21 1.00 1bshA8 ILE 45 HG23 -0.03 -0.01 -0.48 -0.04 0.93 0.38 1bshA8 ILE 45 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.55 1bshA8 LYS 46 H -0.03 0.14 0.04 -0.55 8.42 8.02 1bshA8 LYS 46 HA -0.03 0.06 0.54 -0.75 4.32 4.14 1bshA8 LYS 46 HB2 -0.03 0.02 -0.01 -0.04 1.87 1.81 1bshA8 LYS 46 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 1bshA8 LYS 46 HG2 -0.01 -0.09 0.07 -0.04 1.46 1.38 1bshA8 LYS 46 HG3 -0.02 -0.00 -0.06 -0.04 1.46 1.34 1bshA8 LYS 46 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.64 1bshA8 LYS 46 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1bshA8 LYS 46 HE2 -0.01 0.06 0.07 -0.04 2.99 3.07 1bshA8 LYS 46 HE3 -0.00 -0.06 0.04 -0.04 2.99 2.93 1bshA8 PRO 47 HA -0.15 0.16 0.41 -0.51 4.44 4.35 1bshA8 PRO 47 HB2 -0.08 0.10 0.15 -0.04 2.28 2.41 1bshA8 PRO 47 HB3 -0.08 -0.16 0.24 -0.04 2.02 1.98 1bshA8 PRO 47 HG2 -0.03 0.08 0.03 -0.04 2.03 2.07 1bshA8 PRO 47 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 1bshA8 PRO 47 HD2 -0.03 0.05 0.19 -0.04 3.68 3.84 1bshA8 PRO 47 HD3 -0.03 0.13 0.24 -0.04 3.65 3.95 1bshA8 GLY 48 H -0.32 0.32 0.34 -0.55 8.43 8.22 1bshA8 GLY 48 HA2 -0.01 0.02 0.47 -0.51 4.01 3.97 1bshA8 GLY 48 HA3 -0.04 0.39 1.11 -0.51 4.01 4.96 1bshA8 MET 49 H -0.00 0.42 0.28 -0.55 8.47 8.62 1bshA8 MET 49 HA 0.08 0.16 1.00 -0.75 4.52 5.00 1bshA8 MET 49 HB2 0.13 0.01 0.16 -0.04 2.15 2.41 1bshA8 MET 49 HB3 0.16 -0.02 -0.08 -0.04 2.03 2.05 1bshA8 MET 49 HG2 0.02 0.04 0.06 -0.04 2.63 2.71 1bshA8 MET 49 HG3 0.03 -0.04 -0.29 -0.04 2.56 2.22 1bshA8 MET 49 HE3 -0.09 -0.01 -0.13 -0.04 2.10 1.83 1bshA8 ILE 50 H 0.11 0.41 0.20 -0.55 8.25 8.43 1bshA8 ILE 50 HA 0.02 0.22 0.89 -0.75 4.18 4.56 1bshA8 ILE 50 HB -0.01 0.06 -0.27 -0.04 1.89 1.64 1bshA8 ILE 50 HG12 -0.02 0.00 -0.56 -0.04 1.49 0.87 1bshA8 ILE 50 HG13 -0.02 0.07 -0.44 -0.04 1.21 0.79 1bshA8 ILE 50 HG23 0.04 0.05 -0.11 -0.04 0.93 0.87 1bshA8 ILE 50 HD13 -0.06 -0.02 -0.25 -0.04 0.88 0.50 1bshA8 ARG 51 H 0.02 0.43 0.25 -0.55 8.46 8.61 1bshA8 ARG 51 HA 0.15 0.10 0.85 -0.75 4.34 4.69 1bshA8 ARG 51 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 1bshA8 ARG 51 HB3 0.02 0.02 0.03 -0.04 1.80 1.82 1bshA8 ARG 51 HG2 0.05 0.02 -0.08 -0.04 1.67 1.62 1bshA8 ARG 51 HG3 0.16 -0.00 0.02 -0.04 1.67 1.80 1bshA8 ARG 51 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1bshA8 ARG 51 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1bshA8 ILE 52 H 0.05 0.30 0.13 -0.55 8.25 8.18 1bshA8 ILE 52 HA -0.09 0.44 1.07 -0.75 4.18 4.85 1bshA8 ILE 52 HB -0.17 -0.03 -0.13 -0.04 1.89 1.52 1bshA8 ILE 52 HG12 -0.37 -0.08 -0.17 -0.04 1.49 0.84 1bshA8 ILE 52 HG13 -0.22 -0.09 -0.02 -0.04 1.21 0.84 1bshA8 ILE 52 HG23 -0.30 -0.09 -0.07 -0.04 0.93 0.44 1bshA8 ILE 52 HD13 -0.94 0.00 -0.16 -0.04 0.88 -0.25 1bshA8 VAL 53 H -0.09 0.18 0.01 -0.55 8.24 7.79 1bshA8 VAL 53 HA 0.00 0.08 0.98 -0.75 4.13 4.44 1bshA8 VAL 53 HB -0.04 -0.11 0.18 -0.04 2.12 2.12 1bshA8 VAL 53 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.77 1bshA8 VAL 53 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 1bshA8 LYS 54 H 0.07 0.30 -0.01 -0.55 8.42 8.23 1bshA8 LYS 54 HA 0.15 0.04 0.32 -0.75 4.32 4.07 1bshA8 LYS 54 HB2 0.10 -0.02 -0.10 -0.04 1.87 1.81 1bshA8 LYS 54 HB3 0.12 -0.04 -0.13 -0.04 1.79 1.70 1bshA8 LYS 54 HG2 0.63 0.04 -0.00 -0.04 1.46 2.08 1bshA8 LYS 54 HG3 0.30 0.13 0.14 -0.04 1.46 1.99 1bshA8 LYS 54 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.66 1bshA8 LYS 54 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.53 1bshA8 LYS 54 HE2 0.22 -0.03 -0.02 -0.04 2.99 3.12 1bshA8 LYS 54 HE3 0.14 -0.05 0.04 -0.04 2.99 3.08 1bshA8 GLN 55 H 0.05 0.10 -0.21 -0.55 8.47 7.87 1bshA8 GLN 55 HA -0.02 0.07 0.29 -0.75 4.36 3.94 1bshA8 GLN 55 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 1bshA8 GLN 55 HB3 0.05 -0.10 0.10 -0.04 2.02 2.03 1bshA8 GLN 55 HG2 0.03 0.01 -0.26 -0.04 2.40 2.13 1bshA8 GLN 55 HG3 0.01 0.03 -0.11 -0.04 2.39 2.28 1bshA8 GLN 55 HE21 0.03 0.07 -0.11 -0.04 6.97 6.92 1bshA8 GLN 55 HE22 0.05 0.02 -0.04 -0.04 7.69 7.67 1bshA8 HIS 56 H 0.10 0.08 -0.12 -0.55 8.41 7.93 1bshA8 HIS 56 HA -0.03 0.22 0.85 -0.75 4.63 4.91 1bshA8 HIS 56 HB2 -0.01 -0.01 -0.07 -0.04 3.26 3.13 1bshA8 HIS 56 HB3 -0.01 -0.01 0.14 -0.04 3.20 3.28 1bshA8 HIS 56 HD2 -0.04 0.01 -0.19 -0.04 6.97 6.71 1bshA8 HIS 56 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 1bshA8 GLY 57 H -0.09 0.27 -0.17 -0.55 8.43 7.90 1bshA8 GLY 57 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1bshA8 GLY 57 HA3 0.11 0.05 0.55 -0.51 4.01 4.20 1bshA8 HIS 58 H 0.14 0.20 0.08 -0.55 8.41 8.28 1bshA8 HIS 58 HA 0.01 0.17 0.71 -0.75 4.63 4.77 1bshA8 HIS 58 HB2 0.01 -0.03 -0.07 -0.04 3.26 3.13 1bshA8 HIS 58 HB3 0.00 0.05 0.07 -0.04 3.20 3.28 1bshA8 HIS 58 HD2 0.01 -0.01 0.05 -0.04 6.97 6.97 1bshA8 HIS 58 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 1bshA8 GLU 59 H 0.09 0.19 0.19 -0.55 8.60 8.53 1bshA8 GLU 59 HA 0.06 -0.09 1.00 -0.75 4.29 4.51 1bshA8 GLU 59 HB2 0.04 0.28 0.16 -0.04 2.09 2.53 1bshA8 GLU 59 HB3 0.02 -0.11 0.18 -0.04 1.99 2.04 1bshA8 GLU 59 HG2 0.04 -0.02 0.14 -0.04 2.34 2.46 1bshA8 GLU 59 HG3 0.07 -0.01 0.23 -0.04 2.34 2.59 1bshA8 GLU 60 H 0.01 0.21 0.22 -0.55 8.60 8.50 1bshA8 GLU 60 HA -0.34 0.17 0.93 -0.75 4.29 4.29 1bshA8 GLU 60 HB2 -0.02 -0.03 -0.07 -0.04 2.09 1.92 1bshA8 GLU 60 HB3 -0.25 0.02 0.03 -0.04 1.99 1.75 1bshA8 GLU 60 HG2 -0.04 0.14 -0.59 -0.04 2.34 1.81 1bshA8 GLU 60 HG3 0.08 -0.02 -0.32 -0.04 2.34 2.04 1bshA8 PHE 61 H -1.39 0.17 0.21 -0.55 8.34 6.77 1bshA8 PHE 61 HA -0.01 0.26 1.18 -0.75 4.62 5.30 1bshA8 PHE 61 HB2 0.03 0.00 0.09 -0.04 3.15 3.23 1bshA8 PHE 61 HB3 0.01 -0.05 0.13 -0.04 3.06 3.10 1bshA8 PHE 61 HD2 0.02 -0.03 0.04 -0.04 7.28 7.28 1bshA8 PHE 61 HE2 0.02 0.00 0.01 -0.04 7.38 7.37 1bshA8 PHE 61 HZ 0.01 -0.04 0.00 -0.04 7.32 7.26 1bshA8 ILE 62 H 0.10 0.27 0.20 -0.55 8.25 8.27 1bshA8 ILE 62 HA 0.12 0.10 0.81 -0.75 4.18 4.45 1bshA8 ILE 62 HB 0.05 0.03 -0.13 -0.04 1.89 1.80 1bshA8 ILE 62 HG12 0.04 0.04 -0.33 -0.04 1.49 1.20 1bshA8 ILE 62 HG13 -0.00 0.03 -0.10 -0.04 1.21 1.10 1bshA8 ILE 62 HG23 0.08 0.01 -0.02 -0.04 0.93 0.96 1bshA8 ILE 62 HD13 0.07 0.00 -0.19 -0.04 0.88 0.73 1bshA8 TYR 63 H 0.17 0.19 0.02 -0.55 8.29 8.11 1bshA8 TYR 63 HA 0.04 0.20 0.71 -0.75 4.56 4.75 1bshA8 TYR 63 HB2 0.07 -0.00 -0.14 -0.04 3.06 2.94 1bshA8 TYR 63 HB3 0.06 0.03 -0.32 -0.04 2.98 2.70 1bshA8 TYR 63 HD2 0.03 -0.27 -0.31 -0.04 7.15 6.55 1bshA8 TYR 63 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.78 1bshA8 LEU 64 H -0.65 0.53 0.11 -0.55 8.37 7.80 1bshA8 LEU 64 HA -0.16 -0.04 0.36 -0.75 4.35 3.76 1bshA8 LEU 64 HB2 -0.08 -0.03 -0.09 -0.04 1.64 1.40 1bshA8 LEU 64 HB3 -0.03 0.10 -0.15 -0.04 1.64 1.52 1bshA8 LEU 64 HG -0.10 -0.18 -0.57 -0.04 1.64 0.74 1bshA8 LEU 64 HD13 -0.13 -0.01 -0.44 -0.04 0.93 0.32 1bshA8 LEU 64 HD23 -0.02 0.01 -0.33 -0.04 0.89 0.50 1bshA8 SER 65 H -0.09 0.18 0.00 -0.55 8.46 8.01 1bshA8 SER 65 HA -0.13 0.02 0.58 -0.75 4.49 4.21 1bshA8 SER 65 HB2 -0.11 0.07 0.09 -0.04 3.95 3.96 1bshA8 SER 65 HB3 -0.05 -0.08 -0.08 -0.04 3.93 3.68 1bshA8 GLY 66 H -0.05 0.20 -0.08 -0.55 8.43 7.95 1bshA8 GLY 66 HA2 -0.02 0.04 0.45 -0.51 4.01 3.97 1bshA8 GLY 66 HA3 -0.02 0.13 0.74 -0.51 4.01 4.36 1bshA8 GLY 67 H -0.01 0.21 0.25 -0.55 8.43 8.33 1bshA8 GLY 67 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.73 1bshA8 GLY 67 HA3 -0.01 0.36 0.91 -0.51 4.01 4.76 1bshA8 ILE 68 H -0.00 0.56 0.31 -0.55 8.25 8.57 1bshA8 ILE 68 HA -0.01 -0.12 1.04 -0.75 4.18 4.34 1bshA8 ILE 68 HB -0.00 -0.05 0.07 -0.04 1.89 1.87 1bshA8 ILE 68 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.45 1bshA8 ILE 68 HG13 -0.00 -0.16 -0.66 -0.04 1.21 0.34 1bshA8 ILE 68 HG23 -0.01 0.06 -0.03 -0.04 0.93 0.91 1bshA8 ILE 68 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1bshA8 LEU 69 H -0.01 0.30 0.05 -0.55 8.37 8.16 1bshA8 LEU 69 HA -0.01 0.16 1.05 -0.75 4.35 4.79 1bshA8 LEU 69 HB2 -0.02 -0.00 -0.09 -0.04 1.64 1.50 1bshA8 LEU 69 HB3 -0.02 -0.10 -0.29 -0.04 1.64 1.19 1bshA8 LEU 69 HG -0.01 0.02 -0.22 -0.04 1.64 1.38 1bshA8 LEU 69 HD13 -0.02 0.00 -0.36 -0.04 0.93 0.51 1bshA8 LEU 69 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 1bshA8 GLU 70 H -0.02 0.45 0.30 -0.55 8.60 8.79 1bshA8 GLU 70 HA -0.02 0.23 0.92 -0.75 4.29 4.65 1bshA8 GLU 70 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 1bshA8 GLU 70 HB3 -0.01 0.01 -0.16 -0.04 1.99 1.79 1bshA8 GLU 70 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 1bshA8 GLU 70 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.20 1bshA8 VAL 71 H -0.04 0.43 0.27 -0.55 8.24 8.34 1bshA8 VAL 71 HA -0.13 0.08 1.08 -0.75 4.13 4.40 1bshA8 VAL 71 HB -0.11 -0.04 0.08 -0.04 2.12 2.01 1bshA8 VAL 71 HG13 -0.04 0.15 0.30 -0.04 0.97 1.33 1bshA8 VAL 71 HG23 -0.20 0.02 0.03 -0.04 0.95 0.77 1bshA8 GLN 72 H -0.12 0.39 0.14 -0.55 8.47 8.33 1bshA8 GLN 72 HA -0.04 0.20 0.74 -0.75 4.36 4.50 1bshA8 GLN 72 HB2 -0.02 -0.07 -0.28 -0.04 2.15 1.73 1bshA8 GLN 72 HB3 -0.02 0.01 -0.17 -0.04 2.02 1.80 1bshA8 GLN 72 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 1bshA8 GLN 72 HG3 -0.02 -0.01 -0.18 -0.04 2.39 2.14 1bshA8 GLN 72 HE21 0.02 -0.04 -0.20 -0.04 6.97 6.71 1bshA8 GLN 72 HE22 0.01 0.01 -0.12 -0.04 7.69 7.55 1bshA8 PRO 73 HA -0.02 0.12 0.47 -0.51 4.44 4.50 1bshA8 PRO 73 HB2 -0.00 0.05 0.20 -0.04 2.28 2.49 1bshA8 PRO 73 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1bshA8 PRO 73 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 1bshA8 PRO 73 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 1bshA8 PRO 73 HD2 -0.02 0.09 0.08 -0.04 3.68 3.79 1bshA8 PRO 73 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 1bshA8 GLY 74 H -0.03 0.44 0.23 -0.55 8.43 8.52 1bshA8 GLY 74 HA2 0.10 0.02 0.33 -0.51 4.01 3.95 1bshA8 GLY 74 HA3 0.06 0.20 0.82 -0.51 4.01 4.58 1bshA8 ASN 75 H -0.05 0.20 -0.23 -0.55 8.53 7.90 1bshA8 ASN 75 HA 0.25 0.06 0.78 -0.75 4.76 5.10 1bshA8 ASN 75 HB2 0.04 -0.09 -0.18 -0.04 2.88 2.61 1bshA8 ASN 75 HB3 0.22 -0.03 0.12 -0.04 2.79 3.07 1bshA8 ASN 75 HD21 0.01 -0.05 -0.41 -0.04 7.03 6.54 1bshA8 ASN 75 HD22 0.00 0.03 -0.18 -0.04 7.74 7.55 1bshA8 VAL 76 H 0.24 0.35 0.32 -0.55 8.24 8.60 1bshA8 VAL 76 HA -0.07 -0.00 0.70 -0.75 4.13 4.00 1bshA8 VAL 76 HB 0.01 -0.01 -0.19 -0.04 2.12 1.88 1bshA8 VAL 76 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1bshA8 VAL 76 HG23 -0.62 -0.04 0.08 -0.04 0.95 0.33 1bshA8 THR 77 H -0.01 0.57 0.30 -0.55 8.28 8.59 1bshA8 THR 77 HA 0.06 0.13 0.74 -0.75 4.39 4.57 1bshA8 THR 77 HB 0.04 0.01 -0.03 -0.04 4.32 4.30 1bshA8 THR 77 HG23 0.11 0.00 0.08 -0.04 1.22 1.37 1bshA8 VAL 78 H 0.03 0.52 0.34 -0.55 8.24 8.59 1bshA8 VAL 78 HA 0.01 0.17 0.92 -0.75 4.13 4.47 1bshA8 VAL 78 HB -0.00 0.16 0.10 -0.04 2.12 2.33 1bshA8 VAL 78 HG13 -0.00 -0.07 -0.26 -0.04 0.97 0.60 1bshA8 VAL 78 HG23 0.01 -0.03 -0.13 -0.04 0.95 0.77 1bshA8 LEU 79 H 0.01 0.31 0.36 -0.55 8.37 8.49 1bshA8 LEU 79 HA 0.02 0.50 1.12 -0.75 4.35 5.24 1bshA8 LEU 79 HB2 0.01 -0.11 0.11 -0.04 1.64 1.60 1bshA8 LEU 79 HB3 0.01 0.08 0.16 -0.04 1.64 1.85 1bshA8 LEU 79 HG 0.02 -0.06 -0.26 -0.04 1.64 1.29 1bshA8 LEU 79 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1bshA8 LEU 79 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1bshA8 ALA 80 H 0.01 0.37 0.41 -0.55 8.40 8.65 1bshA8 ALA 80 HA -0.01 0.14 0.93 -0.75 4.34 4.65 1bshA8 ALA 80 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.28 1bshA8 ASP 81 H -0.00 0.40 0.19 -0.55 8.40 8.44 1bshA8 ASP 81 HA 0.01 0.15 0.84 -0.75 4.63 4.87 1bshA8 ASP 81 HB2 0.00 -0.00 0.11 -0.04 2.71 2.78 1bshA8 ASP 81 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 1bshA8 THR 82 H 0.01 0.14 0.21 -0.55 8.28 8.09 1bshA8 THR 82 HA 0.04 0.21 0.81 -0.75 4.39 4.70 1bshA8 THR 82 HB 0.04 0.06 0.08 -0.04 4.32 4.46 1bshA8 THR 82 HG23 0.06 0.02 -0.07 -0.04 1.22 1.18 1bshA8 ALA 83 H 0.09 0.16 -0.02 -0.55 8.40 8.08 1bshA8 ALA 83 HA 0.10 0.18 0.51 -0.75 4.34 4.38 1bshA8 ALA 83 HB3 0.05 -0.01 -0.08 -0.04 1.41 1.33 1bshA8 ILE 84 H 0.40 0.21 -0.09 -0.55 8.25 8.22 1bshA8 ILE 84 HA 0.06 0.19 0.87 -0.75 4.18 4.55 1bshA8 ILE 84 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 1bshA8 ILE 84 HG12 0.01 0.04 -0.02 -0.04 1.49 1.48 1bshA8 ILE 84 HG13 0.04 0.08 -0.11 -0.04 1.21 1.18 1bshA8 ILE 84 HG23 -0.20 0.01 0.01 -0.04 0.93 0.71 1bshA8 ILE 84 HD13 0.19 -0.04 -0.10 -0.04 0.88 0.89 1bshA8 ARG 85 H 0.10 0.23 -0.20 -0.55 8.46 8.03 1bshA8 ARG 85 HA 0.18 -0.11 0.30 -0.75 4.34 3.96 1bshA8 ARG 85 HB2 0.07 0.06 0.06 -0.04 1.90 2.05 1bshA8 ARG 85 HB3 0.05 0.01 -0.17 -0.04 1.80 1.65 1bshA8 ARG 85 HG2 0.07 -0.08 0.09 -0.04 1.67 1.71 1bshA8 ARG 85 HG3 0.08 -0.10 0.13 -0.04 1.67 1.74 1bshA8 ARG 85 HD2 0.02 0.03 -0.03 -0.04 3.22 3.21 1bshA8 ARG 85 HD3 0.00 0.05 -0.10 -0.04 3.22 3.13 1bshA8 GLY 86 H 0.21 0.19 0.06 -0.55 8.43 8.34 1bshA8 GLY 86 HA2 0.04 0.06 0.41 -0.51 4.01 4.01 1bshA8 GLY 86 HA3 0.27 0.01 0.27 -0.51 4.01 4.05 1bshA8 GLN 87 H 0.09 0.06 -0.27 -0.55 8.47 7.81 1bshA8 GLN 87 HA 0.03 0.26 0.80 -0.75 4.36 4.70 1bshA8 GLN 87 HB2 0.02 0.04 0.17 -0.04 2.15 2.34 1bshA8 GLN 87 HB3 0.07 -0.00 0.02 -0.04 2.02 2.07 1bshA8 GLN 87 HG2 0.04 -0.07 0.04 -0.04 2.40 2.37 1bshA8 GLN 87 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.31 1bshA8 GLN 87 HE21 -0.20 -0.03 0.02 -0.04 6.97 6.72 1bshA8 GLN 87 HE22 -0.09 0.03 -0.01 -0.04 7.69 7.57 1bshA8 ASP 88 H 0.01 0.54 -0.50 -0.55 8.40 7.90 1bshA8 ASP 88 HA 0.01 0.14 0.73 -0.75 4.63 4.76 1bshA8 ASP 88 HB2 0.03 0.02 -0.06 -0.04 2.71 2.66 1bshA8 ASP 88 HB3 0.01 -0.00 -0.06 -0.04 2.70 2.61 1bshA8 LEU 89 H -0.01 0.15 -0.00 -0.55 8.37 7.96 1bshA8 LEU 89 HA -0.00 0.20 0.85 -0.75 4.35 4.64 1bshA8 LEU 89 HB2 -0.03 0.05 0.02 -0.04 1.64 1.63 1bshA8 LEU 89 HB3 -0.02 -0.16 0.10 -0.04 1.64 1.52 1bshA8 LEU 89 HG -0.00 0.10 -0.29 -0.04 1.64 1.41 1bshA8 LEU 89 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1bshA8 LEU 89 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 1bshA8 ASP 90 H -0.01 0.06 0.09 -0.55 8.40 8.00 1bshA8 ASP 90 HA -0.00 0.14 0.33 -0.75 4.63 4.34 1bshA8 ASP 90 HB2 -0.01 0.11 0.16 -0.04 2.71 2.93 1bshA8 ASP 90 HB3 -0.01 -0.22 0.03 -0.04 2.70 2.47 1bshA8 GLU 91 H -0.00 0.05 0.21 -0.55 8.60 8.31 1bshA8 GLU 91 HA -0.01 0.33 0.87 -0.75 4.29 4.73 1bshA8 GLU 91 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 1bshA8 GLU 91 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 1bshA8 GLU 91 HG2 0.01 0.16 -0.12 -0.04 2.34 2.34 1bshA8 GLU 91 HG3 0.00 -0.09 -0.01 -0.04 2.34 2.21 1bshA8 ALA 92 H -0.01 0.04 0.18 -0.55 8.40 8.07 1bshA8 ALA 92 HA -0.01 0.20 0.66 -0.75 4.34 4.44 1bshA8 ALA 92 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 1bshA8 ARG 93 H -0.01 0.03 -0.18 -0.55 8.46 7.75 1bshA8 ARG 93 HA -0.01 0.12 0.41 -0.75 4.34 4.11 1bshA8 ARG 93 HB2 -0.01 -0.08 0.07 -0.04 1.90 1.83 1bshA8 ARG 93 HB3 -0.01 0.09 -0.11 -0.04 1.80 1.72 1bshA8 ARG 93 HG2 -0.01 0.01 0.06 -0.04 1.67 1.70 1bshA8 ARG 93 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 1bshA8 ARG 93 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 1bshA8 ARG 93 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 1bshA8 ALA 94 H -0.02 0.11 -0.96 -0.55 8.40 6.98 1bshA8 ALA 94 HA -0.03 0.16 0.57 -0.75 4.34 4.29 1bshA8 ALA 94 HB3 -0.05 0.05 -0.06 -0.04 1.41 1.31 1bshA8 MET 95 H -0.01 0.22 -0.22 -0.55 8.47 7.91 1bshA8 MET 95 HA -0.01 0.14 0.58 -0.75 4.52 4.47 1bshA8 MET 95 HB2 -0.01 0.07 0.21 -0.04 2.15 2.38 1bshA8 MET 95 HB3 -0.00 -0.01 -0.00 -0.04 2.03 1.98 1bshA8 MET 95 HG2 -0.00 -0.01 0.09 -0.04 2.63 2.66 1bshA8 MET 95 HG3 -0.01 0.05 0.04 -0.04 2.56 2.60 1bshA8 MET 95 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1bshA8 GLU 96 H -0.01 0.30 -0.20 -0.55 8.60 8.15 1bshA8 GLU 96 HA 0.00 0.04 0.42 -0.75 4.29 4.00 1bshA8 GLU 96 HB2 -0.00 0.05 0.09 -0.04 2.09 2.18 1bshA8 GLU 96 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.96 1bshA8 GLU 96 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1bshA8 GLU 96 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1bshA8 ALA 97 H -0.00 0.19 -1.05 -0.55 8.40 6.98 1bshA8 ALA 97 HA 0.00 0.10 0.47 -0.75 4.34 4.16 1bshA8 ALA 97 HB3 -0.00 0.08 0.02 -0.04 1.41 1.47 1bshA8 LYS 98 H 0.01 0.39 -0.24 -0.55 8.42 8.02 1bshA8 LYS 98 HA 0.02 0.12 0.58 -0.75 4.32 4.30 1bshA8 LYS 98 HB2 0.01 0.11 0.16 -0.04 1.87 2.11 1bshA8 LYS 98 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 1bshA8 LYS 98 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1bshA8 LYS 98 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1bshA8 LYS 98 HD2 0.03 0.00 -0.08 -0.04 1.69 1.60 1bshA8 LYS 98 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 1bshA8 LYS 98 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.95 1bshA8 LYS 98 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1bshA8 ARG 99 H 0.01 0.26 -0.08 -0.55 8.46 8.10 1bshA8 ARG 99 HA 0.02 0.06 0.38 -0.75 4.34 4.04 1bshA8 ARG 99 HB2 0.01 0.02 0.12 -0.04 1.90 2.00 1bshA8 ARG 99 HB3 0.01 0.04 -0.04 -0.04 1.80 1.77 1bshA8 ARG 99 HG2 0.01 0.00 0.05 -0.04 1.67 1.70 1bshA8 ARG 99 HG3 0.01 0.01 0.03 -0.04 1.67 1.67 1bshA8 ARG 99 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1bshA8 ARG 99 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 1bshA8 LYS 100 H 0.01 0.19 -0.66 -0.55 8.42 7.41 1bshA8 LYS 100 HA 0.02 0.11 0.59 -0.75 4.32 4.29 1bshA8 LYS 100 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1bshA8 LYS 100 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 1bshA8 LYS 100 HG2 0.01 0.01 0.10 -0.04 1.46 1.53 1bshA8 LYS 100 HG3 0.02 0.11 -0.13 -0.04 1.46 1.41 1bshA8 LYS 100 HD2 0.01 -0.04 0.05 -0.04 1.69 1.66 1bshA8 LYS 100 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1bshA8 LYS 100 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1bshA8 LYS 100 HE3 0.00 0.11 -0.06 -0.04 2.99 3.00 1bshA8 ALA 101 H 0.03 0.22 -0.37 -0.55 8.40 7.74 1bshA8 ALA 101 HA 0.06 0.09 0.59 -0.75 4.34 4.32 1bshA8 ALA 101 HB3 0.05 0.07 0.13 -0.04 1.41 1.62 1bshA8 GLU 102 H 0.04 0.44 -0.23 -0.55 8.60 8.30 1bshA8 GLU 102 HA 0.07 0.01 0.27 -0.75 4.29 3.88 1bshA8 GLU 102 HB2 0.04 0.00 0.04 -0.04 2.09 2.13 1bshA8 GLU 102 HB3 0.03 0.15 0.04 -0.04 1.99 2.16 1bshA8 GLU 102 HG2 0.03 0.03 -0.26 -0.04 2.34 2.10 1bshA8 GLU 102 HG3 0.04 -0.05 -0.06 -0.04 2.34 2.22 1bshA8 GLU 103 H 0.05 0.21 -0.60 -0.55 8.60 7.71 1bshA8 GLU 103 HA 0.05 0.03 0.32 -0.75 4.29 3.93 1bshA8 GLU 103 HB2 0.04 0.15 0.04 -0.04 2.09 2.28 1bshA8 GLU 103 HB3 0.04 -0.02 0.03 -0.04 1.99 1.99 1bshA8 GLU 103 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1bshA8 GLU 103 HG3 0.03 0.08 0.07 -0.04 2.34 2.47 1bshA8 HIS 104 H 0.15 0.29 -0.51 -0.55 8.41 7.79 1bshA8 HIS 104 HA 0.02 0.12 0.69 -0.75 4.63 4.71 1bshA8 HIS 104 HB2 0.02 -0.01 0.10 -0.04 3.26 3.33 1bshA8 HIS 104 HB3 0.03 0.01 0.08 -0.04 3.20 3.27 1bshA8 HIS 104 HD2 0.02 0.06 0.09 -0.04 6.97 7.10 1bshA8 HIS 104 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 1bshA8 ILE 105 H 0.11 0.40 0.06 -0.55 8.25 8.28 1bshA8 ILE 105 HA 0.01 0.12 0.54 -0.75 4.18 4.10 1bshA8 ILE 105 HB 0.11 -0.03 0.01 -0.04 1.89 1.94 1bshA8 ILE 105 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1bshA8 ILE 105 HG13 0.08 0.13 0.06 -0.04 1.21 1.43 1bshA8 ILE 105 HG23 0.20 -0.02 0.04 -0.04 0.93 1.10 1bshA8 ILE 105 HD13 0.04 -0.03 0.01 -0.04 0.88 0.85 1bshA8 SER 106 H 0.06 0.11 -0.93 -0.55 8.46 7.15 1bshA8 SER 106 HA 0.03 -0.15 0.34 -0.75 4.49 3.94 1bshA8 SER 106 HB2 0.02 -0.13 0.03 -0.04 3.95 3.83 1bshA8 SER 106 HB3 0.04 0.08 0.07 -0.04 3.93 4.08 1bshA8 SER 107 H -0.01 0.03 0.33 -0.55 8.46 8.27 1bshA8 SER 107 HA -0.08 -0.08 0.39 -0.75 4.49 3.97 1bshA8 SER 107 HB2 -0.01 -0.05 -0.48 -0.04 3.95 3.37 1bshA8 SER 107 HB3 -0.00 0.06 0.14 -0.04 3.93 4.08 1bshA8 SER 108 H -0.07 0.18 0.11 -0.55 8.46 8.13 1bshA8 SER 108 HA 0.06 0.10 0.44 -0.75 4.49 4.34 1bshA8 SER 108 HB2 0.06 0.04 -0.42 -0.04 3.95 3.60 1bshA8 SER 108 HB3 0.10 -0.16 -0.15 -0.04 3.93 3.68 1bshA8 HIS 109 H 0.16 0.16 0.08 -0.55 8.41 8.27 1bshA8 HIS 109 HA -0.00 0.14 0.59 -0.75 4.63 4.61 1bshA8 HIS 109 HB2 0.00 0.04 0.24 -0.04 3.26 3.50 1bshA8 HIS 109 HB3 0.00 -0.00 0.20 -0.04 3.20 3.36 1bshA8 HIS 109 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.92 1bshA8 HIS 109 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71 1bshA8 GLY 110 H 0.15 0.31 0.23 -0.55 8.43 8.57 1bshA8 GLY 110 HA2 0.06 -0.02 0.45 -0.51 4.01 3.99 1bshA8 GLY 110 HA3 0.06 0.11 0.33 -0.51 4.01 4.00 1bshA8 ASP 111 H 0.04 0.14 0.12 -0.55 8.40 8.15 1bshA8 ASP 111 HA 0.02 0.00 0.45 -0.75 4.63 4.34 1bshA8 ASP 111 HB2 0.02 0.19 0.30 -0.04 2.71 3.18 1bshA8 ASP 111 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 1bshA8 VAL 112 H 0.01 0.14 0.11 -0.55 8.24 7.95 1bshA8 VAL 112 HA 0.00 -0.07 0.30 -0.75 4.13 3.60 1bshA8 VAL 112 HB -0.00 0.02 0.19 -0.04 2.12 2.29 1bshA8 VAL 112 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 1bshA8 VAL 112 HG23 0.00 0.03 -0.24 -0.04 0.95 0.71 1bshA8 ASP 113 H 0.04 -0.19 -1.14 -0.55 8.40 6.57 1bshA8 ASP 113 HA 0.03 0.30 0.65 -0.75 4.63 4.86 1bshA8 ASP 113 HB2 0.07 -0.15 -0.31 -0.04 2.71 2.28 1bshA8 ASP 113 HB3 0.10 -0.06 -0.12 -0.04 2.70 2.58 1bshA8 TYR 114 H 0.16 0.17 -0.10 -0.55 8.29 7.97 1bshA8 TYR 114 HA -0.01 0.21 0.40 -0.75 4.56 4.40 1bshA8 TYR 114 HB2 -0.01 0.08 -0.02 -0.04 3.06 3.08 1bshA8 TYR 114 HB3 -0.00 -0.02 -0.06 -0.04 2.98 2.85 1bshA8 TYR 114 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 1bshA8 TYR 114 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.79 1bshA8 ALA 115 H 0.05 -0.08 -0.45 -0.55 8.40 7.37 1bshA8 ALA 115 HA -0.08 0.16 0.33 -0.75 4.34 4.00 1bshA8 ALA 115 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 1bshA8 GLN 116 H -0.03 0.07 -0.50 -0.55 8.47 7.46 1bshA8 GLN 116 HA -0.04 0.06 0.40 -0.75 4.36 4.02 1bshA8 GLN 116 HB2 -0.02 0.33 0.05 -0.04 2.15 2.46 1bshA8 GLN 116 HB3 -0.03 0.03 -0.05 -0.04 2.02 1.94 1bshA8 GLN 116 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.38 1bshA8 GLN 116 HG3 -0.01 -0.13 0.07 -0.04 2.39 2.28 1bshA8 GLN 116 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.91 1bshA8 GLN 116 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 1bshA8 ALA 117 H -0.09 0.37 -0.39 -0.55 8.40 7.75 1bshA8 ALA 117 HA -0.06 0.02 0.41 -0.75 4.34 3.95 1bshA8 ALA 117 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 1bshA8 SER 118 H -0.24 0.30 -0.81 -0.55 8.46 7.16 1bshA8 SER 118 HA -0.29 0.02 0.50 -0.75 4.49 3.96 1bshA8 SER 118 HB2 -0.32 0.16 0.21 -0.04 3.95 3.95 1bshA8 SER 118 HB3 -0.14 0.00 -0.01 -0.04 3.93 3.74 1bshA8 ALA 119 H -0.09 0.39 -0.28 -0.55 8.40 7.87 1bshA8 ALA 119 HA -0.04 0.15 0.67 -0.75 4.34 4.36 1bshA8 ALA 119 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1bshA8 GLU 120 H -0.04 0.35 0.03 -0.55 8.60 8.39 1bshA8 GLU 120 HA 0.01 0.09 0.50 -0.75 4.29 4.12 1bshA8 GLU 120 HB2 0.03 0.01 0.05 -0.04 2.09 2.13 1bshA8 GLU 120 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1bshA8 GLU 120 HG2 -0.03 -0.09 0.19 -0.04 2.34 2.38 1bshA8 GLU 120 HG3 0.02 0.03 -0.11 -0.04 2.34 2.25 1bshA8 LEU 121 H -0.04 0.36 -0.22 -0.55 8.37 7.92 1bshA8 LEU 121 HA 0.02 0.12 0.64 -0.75 4.35 4.37 1bshA8 LEU 121 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1bshA8 LEU 121 HB3 -0.05 0.18 0.19 -0.04 1.64 1.92 1bshA8 LEU 121 HG 0.02 -0.02 -0.32 -0.04 1.64 1.27 1bshA8 LEU 121 HD13 0.04 -0.02 0.01 -0.04 0.93 0.91 1bshA8 LEU 121 HD23 0.07 0.00 -0.07 -0.04 0.89 0.85 1bshA8 ALA 122 H -0.04 0.27 -0.15 -0.55 8.40 7.93 1bshA8 ALA 122 HA 0.00 -0.01 0.36 -0.75 4.34 3.93 1bshA8 ALA 122 HB3 -0.03 0.02 0.17 -0.04 1.41 1.53 1bshA8 LYS 123 H 0.01 0.30 -0.56 -0.55 8.42 7.60 1bshA8 LYS 123 HA 0.04 0.04 0.35 -0.75 4.32 4.00 1bshA8 LYS 123 HB2 0.01 -0.13 0.04 -0.04 1.87 1.75 1bshA8 LYS 123 HB3 0.00 0.21 0.12 -0.04 1.79 2.09 1bshA8 LYS 123 HG2 0.02 -0.05 0.11 -0.04 1.46 1.49 1bshA8 LYS 123 HG3 0.03 -0.06 -0.23 -0.04 1.46 1.16 1bshA8 LYS 123 HD2 0.09 -0.01 -0.24 -0.04 1.69 1.50 1bshA8 LYS 123 HD3 0.09 -0.10 -0.34 -0.04 1.68 1.30 1bshA8 LYS 123 HE2 0.06 -0.09 -0.04 -0.04 2.99 2.88 1bshA8 LYS 123 HE3 0.03 -0.02 0.02 -0.04 2.99 2.99 1bshA8 ALA 124 H 0.05 0.36 -0.45 -0.55 8.40 7.82 1bshA8 ALA 124 HA 0.15 0.03 0.53 -0.75 4.34 4.30 1bshA8 ALA 124 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1bshA8 ILE 125 H 0.05 0.44 -0.33 -0.55 8.25 7.86 1bshA8 ILE 125 HA 0.01 0.04 0.52 -0.75 4.18 4.00 1bshA8 ILE 125 HB 0.02 0.14 0.08 -0.04 1.89 2.09 1bshA8 ILE 125 HG12 0.02 0.29 -0.04 -0.04 1.49 1.72 1bshA8 ILE 125 HG13 0.02 -0.05 -0.06 -0.04 1.21 1.08 1bshA8 ILE 125 HG23 0.01 -0.03 0.07 -0.04 0.93 0.93 1bshA8 ILE 125 HD13 0.02 -0.04 -0.16 -0.04 0.88 0.66 1bshA8 ALA 126 H 0.11 0.38 -0.65 -0.55 8.40 7.70 1bshA8 ALA 126 HA 0.06 0.04 0.42 -0.75 4.34 4.10 1bshA8 ALA 126 HB3 0.25 0.12 0.00 -0.04 1.41 1.74 1bshA8 GLN 127 H -0.03 0.36 -0.28 -0.55 8.47 7.97 1bshA8 GLN 127 HA -0.11 0.03 0.46 -0.75 4.36 3.99 1bshA8 GLN 127 HB2 -0.25 0.08 0.13 -0.04 2.15 2.06 1bshA8 GLN 127 HB3 -0.62 0.04 0.11 -0.04 2.02 1.51 1bshA8 GLN 127 HG2 -0.09 -0.10 -0.05 -0.04 2.40 2.11 1bshA8 GLN 127 HG3 -0.11 -0.07 -0.12 -0.04 2.39 2.05 1bshA8 GLN 127 HE21 -0.06 -0.01 0.10 -0.04 6.97 6.95 1bshA8 GLN 127 HE22 -0.05 -0.08 0.08 -0.04 7.69 7.60 1bshA8 LEU 128 H -0.03 0.32 -0.59 -0.55 8.37 7.53 1bshA8 LEU 128 HA -0.03 0.08 0.59 -0.75 4.35 4.23 1bshA8 LEU 128 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 1bshA8 LEU 128 HB3 -0.02 0.17 0.07 -0.04 1.64 1.82 1bshA8 LEU 128 HG -0.02 -0.03 0.12 -0.04 1.64 1.67 1bshA8 LEU 128 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1bshA8 LEU 128 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1bshA8 ARG 129 H -0.03 0.34 -0.29 -0.55 8.46 7.93 1bshA8 ARG 129 HA -0.06 0.13 0.68 -0.75 4.34 4.34 1bshA8 ARG 129 HB2 -0.02 0.09 0.17 -0.04 1.90 2.10 1bshA8 ARG 129 HB3 -0.07 -0.02 -0.03 -0.04 1.80 1.64 1bshA8 ARG 129 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.61 1bshA8 ARG 129 HG3 -0.03 0.00 -0.03 -0.04 1.67 1.57 1bshA8 ARG 129 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1bshA8 ARG 129 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1bshA8 VAL 130 H -0.08 0.32 -0.07 -0.55 8.24 7.87 1bshA8 VAL 130 HA -0.59 0.14 0.67 -0.75 4.13 3.60 1bshA8 VAL 130 HB -0.10 -0.05 0.08 -0.04 2.12 2.00 1bshA8 VAL 130 HG13 -0.11 0.01 -0.02 -0.04 0.97 0.80 1bshA8 VAL 130 HG23 0.05 0.12 0.14 -0.04 0.95 1.22 1bshA8 ILE 131 H -0.06 0.30 -0.20 -0.55 8.25 7.74 1bshA8 ILE 131 HA 0.07 0.04 0.39 -0.75 4.18 3.93 1bshA8 ILE 131 HB -0.01 0.24 0.22 -0.04 1.89 2.30 1bshA8 ILE 131 HG12 0.01 -0.05 -0.29 -0.04 1.49 1.12 1bshA8 ILE 131 HG13 0.02 0.02 0.01 -0.04 1.21 1.23 1bshA8 ILE 131 HG23 -0.03 -0.05 0.08 -0.04 0.93 0.89 1bshA8 ILE 131 HD13 -0.01 -0.03 0.06 -0.04 0.88 0.86 1bshA8 GLU 132 H -0.05 0.28 -0.29 -0.55 8.60 7.99 1bshA8 GLU 132 HA -0.01 0.03 0.31 -0.75 4.29 3.86 1bshA8 GLU 132 HB2 -0.06 0.12 0.06 -0.04 2.09 2.17 1bshA8 GLU 132 HB3 -0.04 -0.00 -0.03 -0.04 1.99 1.87 1bshA8 GLU 132 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.29 1bshA8 GLU 132 HG3 -0.03 0.10 0.09 -0.04 2.34 2.47 1bshA8 LEU 133 H -0.12 0.14 -0.97 -0.55 8.37 6.88 1bshA8 LEU 133 HA -0.01 0.08 0.54 -0.75 4.35 4.19 1bshA8 LEU 133 HB2 -0.49 0.12 0.16 -0.04 1.64 1.39 1bshA8 LEU 133 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 1bshA8 LEU 133 HG -0.07 -0.00 0.04 -0.04 1.64 1.56 1bshA8 LEU 133 HD13 -0.27 0.00 0.04 -0.04 0.93 0.66 1bshA8 LEU 133 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1bshA8 THR 134 H 0.15 0.43 0.04 -0.55 8.28 8.35 1bshA8 THR 134 HA 0.20 -0.06 0.43 -0.75 4.39 4.20 1bshA8 THR 134 HB 0.10 -0.05 0.09 -0.04 4.32 4.42 1bshA8 THR 134 HG23 0.37 0.04 0.07 -0.04 1.22 1.67 1bshA8 LYS 135 H 0.05 0.25 -0.94 -0.55 8.42 7.23 1bshA8 LYS 135 HA 0.03 -0.03 0.27 -0.75 4.32 3.83 1bshA8 LYS 135 HB2 0.01 -0.08 0.03 -0.04 1.87 1.80 1bshA8 LYS 135 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1bshA8 LYS 135 HG2 0.03 0.03 0.08 -0.04 1.46 1.56 1bshA8 LYS 135 HG3 0.02 -0.02 -0.20 -0.04 1.46 1.22 1bshA8 LYS 135 HD2 0.00 -0.02 0.13 -0.04 1.69 1.76 1bshA8 LYS 135 HD3 0.00 -0.07 0.08 -0.04 1.68 1.66 1bshA8 LYS 135 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1bshA8 LYS 135 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1bshA8 LYS 136 H 0.05 0.28 -0.31 -0.55 8.42 7.88 1bshA8 LYS 136 HA 0.02 0.16 0.72 -0.75 4.32 4.47 1bshA8 LYS 136 HB2 0.03 -0.04 0.03 -0.04 1.87 1.85 1bshA8 LYS 136 HB3 0.04 -0.01 0.09 -0.04 1.79 1.87 1bshA8 LYS 136 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.33 1bshA8 LYS 136 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 1bshA8 LYS 136 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1bshA8 LYS 136 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1bshA8 LYS 136 HE2 0.01 0.06 0.00 -0.04 2.99 3.03 1bshA8 LYS 136 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1bshA8 ALA 137 H 0.07 0.16 0.03 -0.55 8.40 8.12 1bshA8 ALA 137 HA 0.04 -0.01 0.37 -0.75 4.34 3.98 1bshA8 ALA 137 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1bshA8 MET 138 H 0.03 0.35 -0.14 -0.55 8.47 8.16 1bshA8 MET 138 HA -0.01 -0.02 0.16 -0.75 4.52 3.90 1bshA8 MET 138 HB2 0.02 0.09 0.03 -0.04 2.15 2.25 1bshA8 MET 138 HB3 0.01 0.02 -0.00 -0.04 2.03 2.01 1bshA8 MET 138 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 1bshA8 MET 138 HG3 -0.00 -0.03 0.01 -0.04 2.56 2.50 1bshA8 MET 138 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05