============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 6 0.900 -0.156 -10.277 -5.136 -99.200 -91.000 PHE 12 1.000 -9.444 -0.452 -7.257 -99.200 -91.000 PHE 27 1.000 -4.748 0.383 -11.021 -99.200 -91.000 TRP 28 1.040 0.836 -6.389 -11.320 -99.200 -91.000 TRP6 28 1.020 1.826 -8.453 -12.029 -99.200 -91.000 TRP 31 1.040 1.785 -7.061 -21.054 -99.200 -91.000 TRP6 31 1.020 2.012 -4.674 -21.125 -99.200 -91.000 TYR 49 0.840 7.208 3.360 4.155 -99.200 -91.000 TYR 70 0.840 -9.800 4.106 -9.569 -99.200 -91.000 PHE 81 1.000 -7.228 4.084 -5.214 -99.200 -91.000 PHE 102 1.000 4.331 9.102 -4.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xoaA9 SER 1 H -0.01 0.00 -0.13 -0.55 8.46 7.77 1xoaA9 SER 1 HA 0.10 0.03 0.13 -0.75 4.49 4.00 1xoaA9 SER 1 HB2 -0.01 0.07 0.03 -0.04 3.95 3.99 1xoaA9 SER 1 HB3 -0.05 0.02 0.03 -0.04 3.93 3.89 1xoaA9 ASP 2 H -0.01 0.11 0.03 -0.55 8.40 7.99 1xoaA9 ASP 2 HA -0.00 0.06 0.33 -0.75 4.63 4.27 1xoaA9 ASP 2 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 1xoaA9 ASP 2 HB3 -0.01 -0.10 0.06 -0.04 2.70 2.60 1xoaA9 LYS 3 H -0.01 0.04 -0.05 -0.55 8.42 7.84 1xoaA9 LYS 3 HA -0.01 0.18 0.72 -0.75 4.32 4.45 1xoaA9 LYS 3 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 1xoaA9 LYS 3 HB3 -0.02 0.02 0.18 -0.04 1.79 1.93 1xoaA9 LYS 3 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 1xoaA9 LYS 3 HG3 -0.00 -0.13 -0.46 -0.04 1.46 0.83 1xoaA9 LYS 3 HD2 0.00 0.06 -0.16 -0.04 1.69 1.54 1xoaA9 LYS 3 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1xoaA9 LYS 3 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 1xoaA9 LYS 3 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1xoaA9 ILE 4 H -0.03 0.72 -0.00 -0.55 8.25 8.40 1xoaA9 ILE 4 HA -0.13 0.30 0.73 -0.75 4.18 4.32 1xoaA9 ILE 4 HB -0.06 0.08 -0.06 -0.04 1.89 1.81 1xoaA9 ILE 4 HG12 -0.07 0.10 -0.33 -0.04 1.49 1.14 1xoaA9 ILE 4 HG13 -0.04 -0.18 -0.37 -0.04 1.21 0.58 1xoaA9 ILE 4 HG23 -0.32 -0.02 -0.44 -0.04 0.93 0.11 1xoaA9 ILE 4 HD13 -0.08 -0.00 -0.29 -0.04 0.88 0.46 1xoaA9 ILE 5 H -0.21 0.72 0.36 -0.55 8.25 8.57 1xoaA9 ILE 5 HA -0.22 0.11 0.73 -0.75 4.18 4.05 1xoaA9 ILE 5 HB -0.15 -0.06 0.10 -0.04 1.89 1.73 1xoaA9 ILE 5 HG12 -0.11 0.22 -0.01 -0.04 1.49 1.56 1xoaA9 ILE 5 HG13 -0.10 -0.00 -0.09 -0.04 1.21 0.98 1xoaA9 ILE 5 HG23 -0.10 -0.02 -0.20 -0.04 0.93 0.58 1xoaA9 ILE 5 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.57 1xoaA9 HIS 6 H -0.20 0.26 0.10 -0.55 8.41 8.02 1xoaA9 HIS 6 HA 0.06 0.25 0.75 -0.75 4.63 4.95 1xoaA9 HIS 6 HB2 0.03 -0.00 0.21 -0.04 3.26 3.46 1xoaA9 HIS 6 HB3 0.09 -0.01 0.15 -0.04 3.20 3.39 1xoaA9 HIS 6 HD2 0.10 0.18 0.02 -0.04 6.97 7.22 1xoaA9 HIS 6 HE1 -0.06 0.07 -0.00 -0.04 7.75 7.71 1xoaA9 LEU 7 H -0.03 0.28 -0.10 -0.55 8.37 7.97 1xoaA9 LEU 7 HA -0.02 0.04 0.30 -0.75 4.35 3.92 1xoaA9 LEU 7 HB2 -0.04 -0.04 -0.14 -0.04 1.64 1.39 1xoaA9 LEU 7 HB3 -0.01 -0.01 -0.09 -0.04 1.64 1.50 1xoaA9 LEU 7 HG -0.13 0.09 -0.17 -0.04 1.64 1.38 1xoaA9 LEU 7 HD13 -0.30 0.00 -0.14 -0.04 0.93 0.46 1xoaA9 LEU 7 HD23 -0.16 0.01 -0.19 -0.04 0.89 0.51 1xoaA9 THR 8 H 0.03 0.16 0.17 -0.55 8.28 8.09 1xoaA9 THR 8 HA 0.02 0.23 0.71 -0.75 4.39 4.59 1xoaA9 THR 8 HB 0.02 -0.01 0.12 -0.04 4.32 4.42 1xoaA9 THR 8 HG23 0.03 0.08 -0.13 -0.04 1.22 1.16 1xoaA9 ASP 9 H 0.02 0.25 0.12 -0.55 8.40 8.24 1xoaA9 ASP 9 HA 0.07 0.11 0.37 -0.75 4.63 4.43 1xoaA9 ASP 9 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 1xoaA9 ASP 9 HB3 0.02 0.03 0.10 -0.04 2.70 2.80 1xoaA9 ASP 10 H 0.04 0.06 -0.17 -0.55 8.40 7.79 1xoaA9 ASP 10 HA 0.05 0.13 0.36 -0.75 4.63 4.41 1xoaA9 ASP 10 HB2 0.03 -0.04 0.03 -0.04 2.71 2.68 1xoaA9 ASP 10 HB3 0.02 0.09 0.01 -0.04 2.70 2.78 1xoaA9 SER 11 H 0.05 0.01 -0.26 -0.55 8.46 7.71 1xoaA9 SER 11 HA 0.01 0.15 0.48 -0.75 4.49 4.37 1xoaA9 SER 11 HB2 -0.03 0.05 -0.01 -0.04 3.95 3.93 1xoaA9 SER 11 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 1xoaA9 PHE 12 H 0.15 0.47 -0.24 -0.55 8.34 8.18 1xoaA9 PHE 12 HA -0.10 -0.04 0.28 -0.75 4.62 4.00 1xoaA9 PHE 12 HB2 -0.02 0.04 0.13 -0.04 3.15 3.25 1xoaA9 PHE 12 HB3 0.02 0.10 0.09 -0.04 3.06 3.23 1xoaA9 PHE 12 HD2 -0.05 -0.02 -0.20 -0.04 7.28 6.98 1xoaA9 PHE 12 HE2 -0.27 0.03 -0.11 -0.04 7.38 6.99 1xoaA9 PHE 12 HZ -0.54 0.06 -0.08 -0.04 7.32 6.72 1xoaA9 ASP 13 H 0.17 0.27 -0.23 -0.55 8.40 8.07 1xoaA9 ASP 13 HA 0.11 0.03 0.39 -0.75 4.63 4.41 1xoaA9 ASP 13 HB2 0.12 0.03 0.09 -0.04 2.71 2.90 1xoaA9 ASP 13 HB3 0.06 0.01 0.11 -0.04 2.70 2.84 1xoaA9 THR 14 H 0.01 0.14 -0.10 -0.55 8.28 7.78 1xoaA9 THR 14 HA -0.02 0.05 0.29 -0.75 4.39 3.96 1xoaA9 THR 14 HB -0.03 0.03 0.05 -0.04 4.32 4.33 1xoaA9 THR 14 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1xoaA9 ASP 15 H -0.11 0.56 -0.26 -0.55 8.40 8.03 1xoaA9 ASP 15 HA -0.11 0.13 0.49 -0.75 4.63 4.39 1xoaA9 ASP 15 HB2 -0.22 -0.05 -0.08 -0.04 2.71 2.32 1xoaA9 ASP 15 HB3 -0.18 -0.01 -0.16 -0.04 2.70 2.31 1xoaA9 VAL 16 H -0.43 0.47 0.08 -0.55 8.24 7.81 1xoaA9 VAL 16 HA -0.40 0.05 0.42 -0.75 4.13 3.45 1xoaA9 VAL 16 HB -1.34 0.08 0.09 -0.04 2.12 0.91 1xoaA9 VAL 16 HG13 -1.52 -0.00 -0.10 -0.04 0.97 -0.69 1xoaA9 VAL 16 HG23 -1.15 -0.03 -0.04 -0.04 0.95 -0.31 1xoaA9 LEU 17 H -0.21 0.37 0.15 -0.55 8.37 8.14 1xoaA9 LEU 17 HA 0.00 0.03 0.46 -0.75 4.35 4.10 1xoaA9 LEU 17 HB2 0.04 0.07 0.15 -0.04 1.64 1.86 1xoaA9 LEU 17 HB3 0.08 0.02 0.08 -0.04 1.64 1.77 1xoaA9 LEU 17 HG 0.15 -0.06 -0.01 -0.04 1.64 1.67 1xoaA9 LEU 17 HD13 0.21 -0.02 -0.00 -0.04 0.93 1.08 1xoaA9 LEU 17 HD23 0.26 0.01 -0.04 -0.04 0.89 1.08 1xoaA9 LYS 18 H -0.07 0.32 -0.46 -0.55 8.42 7.66 1xoaA9 LYS 18 HA -0.01 0.15 0.57 -0.75 4.32 4.28 1xoaA9 LYS 18 HB2 -0.03 0.28 0.07 -0.04 1.87 2.14 1xoaA9 LYS 18 HB3 -0.02 -0.06 0.11 -0.04 1.79 1.78 1xoaA9 LYS 18 HG2 0.00 0.02 -0.19 -0.04 1.46 1.25 1xoaA9 LYS 18 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 1xoaA9 LYS 18 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1xoaA9 LYS 18 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.53 1xoaA9 LYS 18 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1xoaA9 LYS 18 HE3 -0.00 -0.09 -0.05 -0.04 2.99 2.80 1xoaA9 ALA 19 H -0.06 0.35 -0.79 -0.55 8.40 7.35 1xoaA9 ALA 19 HA -0.07 0.12 0.37 -0.75 4.34 4.00 1xoaA9 ALA 19 HB3 -0.05 -0.07 0.09 -0.04 1.41 1.33 1xoaA9 ASP 20 H -0.04 0.15 0.15 -0.55 8.40 8.12 1xoaA9 ASP 20 HA -0.01 0.11 0.58 -0.75 4.63 4.56 1xoaA9 ASP 20 HB2 -0.02 0.06 0.16 -0.04 2.71 2.87 1xoaA9 ASP 20 HB3 -0.02 -0.05 0.22 -0.04 2.70 2.81 1xoaA9 GLY 21 H -0.00 0.69 -0.15 -0.55 8.43 8.41 1xoaA9 GLY 21 HA2 0.00 0.03 0.29 -0.51 4.01 3.83 1xoaA9 GLY 21 HA3 -0.00 0.15 0.74 -0.51 4.01 4.39 1xoaA9 ALA 22 H 0.00 0.30 0.11 -0.55 8.40 8.27 1xoaA9 ALA 22 HA 0.02 0.20 0.93 -0.75 4.34 4.74 1xoaA9 ALA 22 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 1xoaA9 ILE 23 H 0.05 0.82 0.31 -0.55 8.25 8.87 1xoaA9 ILE 23 HA -0.02 0.27 0.98 -0.75 4.18 4.66 1xoaA9 ILE 23 HB -0.07 0.06 0.15 -0.04 1.89 2.00 1xoaA9 ILE 23 HG12 -0.08 0.05 -0.06 -0.04 1.49 1.37 1xoaA9 ILE 23 HG13 -0.05 -0.04 -0.34 -0.04 1.21 0.73 1xoaA9 ILE 23 HG23 -0.15 -0.03 -0.22 -0.04 0.93 0.49 1xoaA9 ILE 23 HD13 -0.14 -0.00 -0.16 -0.04 0.88 0.53 1xoaA9 LEU 24 H -0.00 0.70 0.16 -0.55 8.37 8.68 1xoaA9 LEU 24 HA 0.11 0.20 0.82 -0.75 4.35 4.73 1xoaA9 LEU 24 HB2 0.02 0.03 -0.14 -0.04 1.64 1.51 1xoaA9 LEU 24 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.60 1xoaA9 LEU 24 HG 0.02 -0.00 -0.15 -0.04 1.64 1.47 1xoaA9 LEU 24 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 1xoaA9 LEU 24 HD23 0.12 0.02 -0.37 -0.04 0.89 0.62 1xoaA9 VAL 25 H 0.24 0.81 0.25 -0.55 8.24 8.99 1xoaA9 VAL 25 HA 0.04 0.06 0.69 -0.75 4.13 4.16 1xoaA9 VAL 25 HB 0.53 0.02 0.16 -0.04 2.12 2.79 1xoaA9 VAL 25 HG13 -0.08 -0.03 -0.26 -0.04 0.97 0.56 1xoaA9 VAL 25 HG23 -0.14 0.03 -0.10 -0.04 0.95 0.69 1xoaA9 ASP 26 H 0.06 0.76 0.30 -0.55 8.40 8.97 1xoaA9 ASP 26 HA 0.19 0.25 0.77 -0.75 4.63 5.09 1xoaA9 ASP 26 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 1xoaA9 ASP 26 HB3 0.00 0.09 0.31 -0.04 2.70 3.06 1xoaA9 PHE 27 H 0.49 0.80 0.36 -0.55 8.34 9.43 1xoaA9 PHE 27 HA 0.17 0.15 0.75 -0.75 4.62 4.94 1xoaA9 PHE 27 HB2 0.09 -0.02 0.26 -0.04 3.15 3.44 1xoaA9 PHE 27 HB3 0.06 -0.02 0.04 -0.04 3.06 3.09 1xoaA9 PHE 27 HD2 0.11 0.09 -0.07 -0.04 7.28 7.36 1xoaA9 PHE 27 HE2 0.19 0.00 -0.21 -0.04 7.38 7.33 1xoaA9 PHE 27 HZ 0.07 0.02 -0.09 -0.04 7.32 7.28 1xoaA9 TRP 28 H 0.11 0.74 0.38 -0.55 7.97 8.66 1xoaA9 TRP 28 HA -0.11 0.09 0.76 -0.75 4.62 4.61 1xoaA9 TRP 28 HB2 -0.12 -0.04 0.04 -0.04 3.23 3.07 1xoaA9 TRP 28 HB3 -0.05 0.07 -0.28 -0.04 3.23 2.93 1xoaA9 TRP 28 HD1 -0.05 0.21 -0.22 -0.04 7.22 7.11 1xoaA9 TRP 28 HE1 0.02 0.23 -0.63 -0.04 10.20 9.78 1xoaA9 TRP 28 HE3 -0.14 0.11 -0.21 -0.04 7.59 7.32 1xoaA9 TRP 28 HZ2 -0.05 0.05 -0.09 -0.04 7.44 7.31 1xoaA9 TRP 28 HZ3 -0.08 0.07 -0.12 -0.04 7.13 6.96 1xoaA9 TRP 28 HH2 -0.08 0.03 -0.07 -0.04 7.19 7.03 1xoaA9 ALA 29 H -0.16 0.29 0.20 -0.55 8.40 8.19 1xoaA9 ALA 29 HA -0.84 0.03 0.83 -0.75 4.34 3.61 1xoaA9 ALA 29 HB3 -1.51 0.04 -0.01 -0.04 1.41 -0.11 1xoaA9 GLU 30 H -0.62 0.15 0.15 -0.55 8.60 7.73 1xoaA9 GLU 30 HA -0.04 0.14 0.35 -0.75 4.29 3.98 1xoaA9 GLU 30 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.12 1xoaA9 GLU 30 HB3 0.01 0.10 0.05 -0.04 1.99 2.12 1xoaA9 GLU 30 HG2 -0.33 -0.13 0.11 -0.04 2.34 1.95 1xoaA9 GLU 30 HG3 -0.09 0.09 0.04 -0.04 2.34 2.34 1xoaA9 TRP 31 H -0.61 0.00 -0.24 -0.55 7.97 6.58 1xoaA9 TRP 31 HA 0.05 0.18 0.50 -0.75 4.62 4.60 1xoaA9 TRP 31 HB2 0.02 0.05 0.11 -0.04 3.23 3.36 1xoaA9 TRP 31 HB3 0.01 0.04 0.05 -0.04 3.23 3.29 1xoaA9 TRP 31 HD1 -0.03 0.02 0.02 -0.04 7.22 7.18 1xoaA9 TRP 31 HE1 -0.05 0.02 -0.00 -0.04 10.20 10.13 1xoaA9 TRP 31 HE3 0.03 -0.01 -0.30 -0.04 7.59 7.27 1xoaA9 TRP 31 HZ2 -0.01 0.04 -0.06 -0.04 7.44 7.37 1xoaA9 TRP 31 HZ3 0.03 0.04 -0.06 -0.04 7.13 7.10 1xoaA9 TRP 31 HH2 0.01 0.06 -0.05 -0.04 7.19 7.17 1xoaA9 CYS 32 H -0.37 0.42 -0.57 -0.55 8.50 7.44 1xoaA9 CYS 32 HA 0.06 0.14 0.49 -0.75 4.58 4.52 1xoaA9 CYS 32 HB2 -0.59 -0.04 0.10 -0.04 2.97 2.40 1xoaA9 CYS 32 HB3 -0.07 0.05 0.28 -0.04 2.97 3.20 1xoaA9 GLY 33 H 0.16 0.53 0.22 -0.55 8.43 8.79 1xoaA9 GLY 33 HA2 0.08 0.06 0.33 -0.51 4.01 3.97 1xoaA9 GLY 33 HA3 0.09 0.10 0.34 -0.51 4.01 4.03 1xoaA9 PRO 34 HA 0.02 0.08 0.37 -0.51 4.44 4.40 1xoaA9 PRO 34 HB2 0.04 0.06 0.03 -0.04 2.28 2.36 1xoaA9 PRO 34 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1xoaA9 PRO 34 HG2 0.07 0.11 0.07 -0.04 2.03 2.24 1xoaA9 PRO 34 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1xoaA9 PRO 34 HD2 0.09 0.03 -0.07 -0.04 3.68 3.69 1xoaA9 PRO 34 HD3 0.09 0.13 0.16 -0.04 3.65 3.99 1xoaA9 CYS 35 H 0.04 0.21 -0.37 -0.55 8.50 7.83 1xoaA9 CYS 35 HA 0.01 0.05 0.37 -0.75 4.58 4.25 1xoaA9 CYS 35 HB2 0.16 0.15 0.14 -0.04 2.97 3.37 1xoaA9 CYS 35 HB3 0.11 -0.01 0.01 -0.04 2.97 3.04 1xoaA9 LYS 36 H 0.03 0.56 -0.06 -0.55 8.42 8.39 1xoaA9 LYS 36 HA -0.16 -0.00 0.44 -0.75 4.32 3.84 1xoaA9 LYS 36 HB2 0.03 0.13 0.15 -0.04 1.87 2.14 1xoaA9 LYS 36 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1xoaA9 LYS 36 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1xoaA9 LYS 36 HG3 0.14 -0.00 -0.01 -0.04 1.46 1.54 1xoaA9 LYS 36 HD2 0.23 0.08 0.02 -0.04 1.69 1.97 1xoaA9 LYS 36 HD3 0.11 -0.03 -0.19 -0.04 1.68 1.53 1xoaA9 LYS 36 HE2 0.06 -0.05 -0.00 -0.04 2.99 2.96 1xoaA9 LYS 36 HE3 0.10 0.02 0.01 -0.04 2.99 3.07 1xoaA9 MET 37 H -0.00 0.64 -0.07 -0.55 8.47 8.48 1xoaA9 MET 37 HA -0.02 0.00 0.36 -0.75 4.52 4.12 1xoaA9 MET 37 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 1xoaA9 MET 37 HB3 -0.00 0.09 0.15 -0.04 2.03 2.23 1xoaA9 MET 37 HG2 -0.01 -0.02 -0.06 -0.04 2.63 2.51 1xoaA9 MET 37 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 1xoaA9 MET 37 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 1xoaA9 ILE 38 H -0.03 0.51 -0.24 -0.55 8.25 7.94 1xoaA9 ILE 38 HA -0.03 0.04 0.70 -0.75 4.18 4.13 1xoaA9 ILE 38 HB -0.04 -0.10 0.15 -0.04 1.89 1.86 1xoaA9 ILE 38 HG12 -0.03 0.14 0.18 -0.04 1.49 1.73 1xoaA9 ILE 38 HG13 -0.07 0.03 -0.12 -0.04 1.21 1.01 1xoaA9 ILE 38 HG23 -0.02 0.01 0.08 -0.04 0.93 0.96 1xoaA9 ILE 38 HD13 -0.03 -0.04 -0.04 -0.04 0.88 0.73 1xoaA9 ALA 39 H -0.10 0.48 -0.31 -0.55 8.40 7.92 1xoaA9 ALA 39 HA -0.15 -0.05 0.33 -0.75 4.34 3.72 1xoaA9 ALA 39 HB3 -0.20 0.01 0.12 -0.04 1.41 1.30 1xoaA9 PRO 40 HA -0.04 0.01 0.40 -0.51 4.44 4.30 1xoaA9 PRO 40 HB2 -0.02 0.05 0.02 -0.04 2.28 2.28 1xoaA9 PRO 40 HB3 -0.02 0.01 0.09 -0.04 2.02 2.05 1xoaA9 PRO 40 HG2 -0.03 0.09 0.07 -0.04 2.03 2.12 1xoaA9 PRO 40 HG3 -0.04 -0.01 0.06 -0.04 2.03 2.00 1xoaA9 PRO 40 HD2 -0.05 0.29 -0.19 -0.04 3.68 3.69 1xoaA9 PRO 40 HD3 -0.07 0.27 0.11 -0.04 3.65 3.92 1xoaA9 ILE 41 H -0.04 0.36 -0.33 -0.55 8.25 7.69 1xoaA9 ILE 41 HA -0.01 0.00 0.49 -0.75 4.18 3.91 1xoaA9 ILE 41 HB -0.03 0.18 0.17 -0.04 1.89 2.17 1xoaA9 ILE 41 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.45 1xoaA9 ILE 41 HG13 -0.02 0.09 0.13 -0.04 1.21 1.37 1xoaA9 ILE 41 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1xoaA9 ILE 41 HD13 -0.01 -0.03 0.11 -0.04 0.88 0.91 1xoaA9 LEU 42 H -0.05 0.69 -0.01 -0.55 8.37 8.45 1xoaA9 LEU 42 HA -0.04 -0.00 0.33 -0.75 4.35 3.89 1xoaA9 LEU 42 HB2 -0.09 0.11 0.09 -0.04 1.64 1.70 1xoaA9 LEU 42 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 1xoaA9 LEU 42 HG -0.07 0.13 -0.12 -0.04 1.64 1.54 1xoaA9 LEU 42 HD13 -0.11 -0.00 -0.09 -0.04 0.93 0.69 1xoaA9 LEU 42 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1xoaA9 ASP 43 H -0.05 0.67 -0.24 -0.55 8.40 8.24 1xoaA9 ASP 43 HA -0.03 -0.05 0.35 -0.75 4.63 4.15 1xoaA9 ASP 43 HB2 -0.03 0.17 0.18 -0.04 2.71 3.00 1xoaA9 ASP 43 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.60 1xoaA9 GLU 44 H -0.01 0.68 -0.02 -0.55 8.60 8.70 1xoaA9 GLU 44 HA 0.01 0.00 0.41 -0.75 4.29 3.96 1xoaA9 GLU 44 HB2 0.00 0.05 0.18 -0.04 2.09 2.28 1xoaA9 GLU 44 HB3 0.01 0.07 0.24 -0.04 1.99 2.28 1xoaA9 GLU 44 HG2 0.02 -0.04 0.03 -0.04 2.34 2.30 1xoaA9 GLU 44 HG3 0.04 -0.02 -0.11 -0.04 2.34 2.21 1xoaA9 ILE 45 H 0.02 0.72 -0.16 -0.55 8.25 8.29 1xoaA9 ILE 45 HA 0.19 -0.04 0.39 -0.75 4.18 3.97 1xoaA9 ILE 45 HB -0.01 0.14 0.12 -0.04 1.89 2.10 1xoaA9 ILE 45 HG12 0.02 0.10 -0.01 -0.04 1.49 1.56 1xoaA9 ILE 45 HG13 -0.03 -0.05 -0.14 -0.04 1.21 0.95 1xoaA9 ILE 45 HG23 -0.17 -0.00 -0.18 -0.04 0.93 0.54 1xoaA9 ILE 45 HD13 0.06 -0.04 -0.09 -0.04 0.88 0.77 1xoaA9 ALA 46 H 0.01 0.62 -0.14 -0.55 8.40 8.35 1xoaA9 ALA 46 HA 0.03 0.06 0.35 -0.75 4.34 4.04 1xoaA9 ALA 46 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1xoaA9 ASP 47 H 0.03 0.52 -0.23 -0.55 8.40 8.17 1xoaA9 ASP 47 HA 0.02 0.01 0.47 -0.75 4.63 4.37 1xoaA9 ASP 47 HB2 0.01 -0.07 0.09 -0.04 2.71 2.69 1xoaA9 ASP 47 HB3 0.02 0.10 0.19 -0.04 2.70 2.96 1xoaA9 GLU 48 H 0.07 0.65 0.06 -0.55 8.60 8.84 1xoaA9 GLU 48 HA -0.03 -0.01 0.44 -0.75 4.29 3.94 1xoaA9 GLU 48 HB2 0.20 0.04 0.18 -0.04 2.09 2.47 1xoaA9 GLU 48 HB3 -0.11 -0.05 0.00 -0.04 1.99 1.79 1xoaA9 GLU 48 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1xoaA9 GLU 48 HG3 0.04 0.12 0.07 -0.04 2.34 2.52 1xoaA9 TYR 49 H 0.26 0.73 -0.10 -0.55 8.29 8.64 1xoaA9 TYR 49 HA -0.00 0.12 0.64 -0.75 4.56 4.56 1xoaA9 TYR 49 HB2 -0.00 0.13 0.06 -0.04 3.06 3.21 1xoaA9 TYR 49 HB3 -0.00 -0.13 0.16 -0.04 2.98 2.96 1xoaA9 TYR 49 HD2 0.00 0.09 -0.01 -0.04 7.15 7.19 1xoaA9 TYR 49 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.69 1xoaA9 GLN 50 H 0.03 0.30 -0.56 -0.55 8.47 7.70 1xoaA9 GLN 50 HA 0.03 0.07 0.45 -0.75 4.36 4.15 1xoaA9 GLN 50 HB2 0.01 -0.09 0.13 -0.04 2.15 2.16 1xoaA9 GLN 50 HB3 0.01 0.24 0.22 -0.04 2.02 2.45 1xoaA9 GLN 50 HG2 -0.00 -0.05 -0.10 -0.04 2.40 2.21 1xoaA9 GLN 50 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.35 1xoaA9 GLN 50 HE21 -0.01 0.54 0.22 -0.04 6.97 7.67 1xoaA9 GLN 50 HE22 -0.05 0.25 0.13 -0.04 7.69 7.98 1xoaA9 GLY 51 H 0.02 0.14 0.16 -0.55 8.43 8.20 1xoaA9 GLY 51 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1xoaA9 GLY 51 HA3 0.01 0.07 0.41 -0.51 4.01 3.99 1xoaA9 LYS 52 H 0.05 0.49 -0.72 -0.55 8.42 7.70 1xoaA9 LYS 52 HA 0.04 0.10 0.75 -0.75 4.32 4.45 1xoaA9 LYS 52 HB2 0.17 0.01 0.06 -0.04 1.87 2.07 1xoaA9 LYS 52 HB3 0.10 -0.06 0.02 -0.04 1.79 1.81 1xoaA9 LYS 52 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.31 1xoaA9 LYS 52 HG3 0.02 0.20 -0.09 -0.04 1.46 1.54 1xoaA9 LYS 52 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 1xoaA9 LYS 52 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 1xoaA9 LYS 52 HE2 -0.12 0.04 0.01 -0.04 2.99 2.88 1xoaA9 LYS 52 HE3 0.14 -0.03 -0.04 -0.04 2.99 3.03 1xoaA9 LEU 53 H 0.10 0.69 0.16 -0.55 8.37 8.77 1xoaA9 LEU 53 HA 0.02 0.23 0.85 -0.75 4.35 4.69 1xoaA9 LEU 53 HB2 0.01 -0.00 -0.14 -0.04 1.64 1.47 1xoaA9 LEU 53 HB3 0.03 -0.01 0.04 -0.04 1.64 1.65 1xoaA9 LEU 53 HG -0.03 -0.02 -0.35 -0.04 1.64 1.20 1xoaA9 LEU 53 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 1xoaA9 LEU 53 HD23 -0.21 -0.03 -0.17 -0.04 0.89 0.45 1xoaA9 THR 54 H -0.01 0.81 0.25 -0.55 8.28 8.78 1xoaA9 THR 54 HA -0.02 0.12 0.78 -0.75 4.39 4.52 1xoaA9 THR 54 HB -0.03 0.05 0.13 -0.04 4.32 4.42 1xoaA9 THR 54 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 1xoaA9 VAL 55 H -0.03 0.28 0.18 -0.55 8.24 8.11 1xoaA9 VAL 55 HA -0.04 0.10 0.64 -0.75 4.13 4.09 1xoaA9 VAL 55 HB -0.05 0.02 0.07 -0.04 2.12 2.11 1xoaA9 VAL 55 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1xoaA9 VAL 55 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.84 1xoaA9 ALA 56 H -0.05 0.76 0.45 -0.55 8.40 9.01 1xoaA9 ALA 56 HA -0.18 0.02 0.85 -0.75 4.34 4.26 1xoaA9 ALA 56 HB3 -0.12 -0.00 -0.08 -0.04 1.41 1.18 1xoaA9 LYS 57 H -0.15 0.66 0.15 -0.55 8.42 8.53 1xoaA9 LYS 57 HA 0.06 0.26 0.90 -0.75 4.32 4.79 1xoaA9 LYS 57 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.80 1xoaA9 LYS 57 HB3 -0.45 -0.03 -0.06 -0.04 1.79 1.21 1xoaA9 LYS 57 HG2 -0.28 0.03 -0.03 -0.04 1.46 1.14 1xoaA9 LYS 57 HG3 -0.15 -0.00 -0.42 -0.04 1.46 0.84 1xoaA9 LYS 57 HD2 -0.22 -0.02 -0.12 -0.04 1.69 1.29 1xoaA9 LYS 57 HD3 -0.11 0.02 -0.13 -0.04 1.68 1.41 1xoaA9 LYS 57 HE2 -0.54 -0.01 -0.07 -0.04 2.99 2.34 1xoaA9 LYS 57 HE3 -1.31 -0.03 -0.11 -0.04 2.99 1.50 1xoaA9 LEU 58 H 0.15 0.58 0.10 -0.55 8.37 8.65 1xoaA9 LEU 58 HA 0.07 0.20 0.69 -0.75 4.35 4.55 1xoaA9 LEU 58 HB2 -0.19 -0.03 -0.14 -0.04 1.64 1.24 1xoaA9 LEU 58 HB3 -0.66 0.01 -0.02 -0.04 1.64 0.93 1xoaA9 LEU 58 HG -0.11 0.08 -0.22 -0.04 1.64 1.35 1xoaA9 LEU 58 HD13 -0.04 -0.02 -0.29 -0.04 0.93 0.54 1xoaA9 LEU 58 HD23 -0.39 -0.02 -0.38 -0.04 0.89 0.06 1xoaA9 ASN 59 H -0.04 0.31 0.15 -0.55 8.53 8.40 1xoaA9 ASN 59 HA -1.21 0.20 0.59 -0.75 4.76 3.59 1xoaA9 ASN 59 HB2 -0.70 0.11 0.05 -0.04 2.88 2.29 1xoaA9 ASN 59 HB3 -0.25 0.05 0.21 -0.04 2.79 2.76 1xoaA9 ASN 59 HD21 -1.43 0.17 -0.02 -0.04 7.03 5.72 1xoaA9 ASN 59 HD22 -0.64 -0.17 0.13 -0.04 7.74 7.02 1xoaA9 ILE 60 H -0.40 0.84 0.42 -0.55 8.25 8.56 1xoaA9 ILE 60 HA -0.06 0.23 0.21 -0.75 4.18 3.80 1xoaA9 ILE 60 HB 0.04 0.04 -0.00 -0.04 1.89 1.93 1xoaA9 ILE 60 HG12 -0.09 -0.01 -0.18 -0.04 1.49 1.17 1xoaA9 ILE 60 HG13 -0.27 -0.13 0.05 -0.04 1.21 0.82 1xoaA9 ILE 60 HG23 0.13 0.04 -0.01 -0.04 0.93 1.05 1xoaA9 ILE 60 HD13 0.11 0.01 -0.24 -0.04 0.88 0.72 1xoaA9 ASP 61 H -0.29 0.01 -0.17 -0.55 8.40 7.40 1xoaA9 ASP 61 HA 0.02 0.13 0.39 -0.75 4.63 4.42 1xoaA9 ASP 61 HB2 -0.16 -0.05 0.09 -0.04 2.71 2.56 1xoaA9 ASP 61 HB3 0.01 0.11 0.04 -0.04 2.70 2.82 1xoaA9 GLN 62 H -0.16 0.02 -0.16 -0.55 8.47 7.63 1xoaA9 GLN 62 HA -0.04 0.12 0.56 -0.75 4.36 4.25 1xoaA9 GLN 62 HB2 -0.09 0.03 0.12 -0.04 2.15 2.17 1xoaA9 GLN 62 HB3 -0.04 0.00 0.06 -0.04 2.02 2.00 1xoaA9 GLN 62 HG2 -0.04 0.05 0.05 -0.04 2.40 2.42 1xoaA9 GLN 62 HG3 -0.08 -0.11 0.00 -0.04 2.39 2.17 1xoaA9 GLN 62 HE21 -0.16 -0.11 0.04 -0.04 6.97 6.70 1xoaA9 GLN 62 HE22 -0.05 0.05 0.03 -0.04 7.69 7.68 1xoaA9 ASN 63 H -0.09 0.34 -0.25 -0.55 8.53 7.99 1xoaA9 ASN 63 HA -0.02 0.10 0.79 -0.75 4.76 4.88 1xoaA9 ASN 63 HB2 -0.07 0.11 0.01 -0.04 2.88 2.89 1xoaA9 ASN 63 HB3 -0.02 -0.15 0.08 -0.04 2.79 2.66 1xoaA9 ASN 63 HD21 -0.09 0.47 0.13 -0.04 7.03 7.49 1xoaA9 ASN 63 HD22 -0.03 0.04 0.06 -0.04 7.74 7.77 1xoaA9 PRO 64 HA 0.03 0.12 0.47 -0.51 4.44 4.55 1xoaA9 PRO 64 HB2 0.02 0.01 0.01 -0.04 2.28 2.27 1xoaA9 PRO 64 HB3 0.03 0.10 0.11 -0.04 2.02 2.21 1xoaA9 PRO 64 HG2 0.00 -0.09 0.11 -0.04 2.03 2.01 1xoaA9 PRO 64 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 1xoaA9 PRO 64 HD2 -0.01 0.13 0.04 -0.04 3.68 3.81 1xoaA9 PRO 64 HD3 -0.01 0.36 -0.36 -0.04 3.65 3.60 1xoaA9 GLY 65 H 0.00 0.18 -0.06 -0.55 8.43 8.00 1xoaA9 GLY 65 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 1xoaA9 GLY 65 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 1xoaA9 THR 66 H 0.02 0.14 -0.50 -0.55 8.28 7.39 1xoaA9 THR 66 HA -0.04 0.07 0.38 -0.75 4.39 4.04 1xoaA9 THR 66 HB 0.14 0.09 -0.09 -0.04 4.32 4.42 1xoaA9 THR 66 HG23 -0.36 0.00 -0.04 -0.04 1.22 0.79 1xoaA9 ALA 67 H 0.10 0.57 -0.19 -0.55 8.40 8.33 1xoaA9 ALA 67 HA 0.10 -0.02 0.36 -0.75 4.34 4.03 1xoaA9 ALA 67 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1xoaA9 PRO 68 HA -0.04 0.06 0.40 -0.51 4.44 4.35 1xoaA9 PRO 68 HB2 -0.05 0.05 -0.03 -0.04 2.28 2.21 1xoaA9 PRO 68 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 1xoaA9 PRO 68 HG2 -0.04 0.14 0.07 -0.04 2.03 2.15 1xoaA9 PRO 68 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.99 1xoaA9 PRO 68 HD2 0.01 0.18 -0.06 -0.04 3.68 3.78 1xoaA9 PRO 68 HD3 0.01 0.09 0.08 -0.04 3.65 3.78 1xoaA9 LYS 69 H -0.11 0.27 -0.37 -0.55 8.42 7.66 1xoaA9 LYS 69 HA -0.27 0.02 0.33 -0.75 4.32 3.65 1xoaA9 LYS 69 HB2 -0.32 0.14 0.09 -0.04 1.87 1.74 1xoaA9 LYS 69 HB3 -0.74 -0.01 -0.01 -0.04 1.79 0.99 1xoaA9 LYS 69 HG2 -0.17 -0.02 0.03 -0.04 1.46 1.26 1xoaA9 LYS 69 HG3 -0.12 0.21 0.09 -0.04 1.46 1.59 1xoaA9 LYS 69 HD2 -0.14 -0.06 -0.04 -0.04 1.69 1.41 1xoaA9 LYS 69 HD3 -0.11 -0.00 -0.02 -0.04 1.68 1.50 1xoaA9 LYS 69 HE2 -0.05 0.02 -0.18 -0.04 2.99 2.74 1xoaA9 LYS 69 HE3 -0.03 -0.06 -0.08 -0.04 2.99 2.77 1xoaA9 TYR 70 H -0.17 0.32 -0.37 -0.55 8.29 7.51 1xoaA9 TYR 70 HA -0.03 0.18 0.72 -0.75 4.56 4.68 1xoaA9 TYR 70 HB2 -0.24 -0.01 0.04 -0.04 3.06 2.81 1xoaA9 TYR 70 HB3 -0.09 -0.02 0.10 -0.04 2.98 2.94 1xoaA9 TYR 70 HD2 0.04 0.10 -0.02 -0.04 7.15 7.22 1xoaA9 TYR 70 HE2 -0.14 -0.02 -0.05 -0.04 6.85 6.59 1xoaA9 GLY 71 H -0.10 0.52 -0.42 -0.55 8.43 7.88 1xoaA9 GLY 71 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.72 1xoaA9 GLY 71 HA3 -0.04 -0.02 0.28 -0.51 4.01 3.72 1xoaA9 ILE 72 H -0.08 0.52 -0.21 -0.55 8.25 7.93 1xoaA9 ILE 72 HA -0.11 0.01 0.34 -0.75 4.18 3.67 1xoaA9 ILE 72 HB -0.06 -0.04 0.06 -0.04 1.89 1.81 1xoaA9 ILE 72 HG12 -0.43 -0.10 -0.03 -0.04 1.49 0.88 1xoaA9 ILE 72 HG13 -0.36 -0.02 -0.01 -0.04 1.21 0.77 1xoaA9 ILE 72 HG23 0.02 -0.03 -0.29 -0.04 0.93 0.59 1xoaA9 ILE 72 HD13 -0.71 0.10 -0.07 -0.04 0.88 0.16 1xoaA9 ARG 73 H -0.03 0.13 0.23 -0.55 8.46 8.23 1xoaA9 ARG 73 HA 0.00 0.11 0.51 -0.75 4.34 4.21 1xoaA9 ARG 73 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 1xoaA9 ARG 73 HB3 0.00 -0.03 0.03 -0.04 1.80 1.77 1xoaA9 ARG 73 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1xoaA9 ARG 73 HG3 -0.01 0.15 0.03 -0.04 1.67 1.80 1xoaA9 ARG 73 HD2 -0.01 -0.06 0.06 -0.04 3.22 3.17 1xoaA9 ARG 73 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 1xoaA9 GLY 74 H 0.01 0.18 0.02 -0.55 8.43 8.08 1xoaA9 GLY 74 HA2 0.06 0.06 0.40 -0.51 4.01 4.02 1xoaA9 GLY 74 HA3 0.04 0.07 0.22 -0.51 4.01 3.84 1xoaA9 ILE 75 H 0.08 0.13 0.05 -0.55 8.25 7.97 1xoaA9 ILE 75 HA 0.07 0.10 0.52 -0.75 4.18 4.12 1xoaA9 ILE 75 HB 0.04 0.04 0.11 -0.04 1.89 2.03 1xoaA9 ILE 75 HG12 0.08 0.04 0.03 -0.04 1.49 1.60 1xoaA9 ILE 75 HG13 -0.02 0.00 -0.06 -0.04 1.21 1.09 1xoaA9 ILE 75 HG23 0.08 0.00 -0.21 -0.04 0.93 0.77 1xoaA9 ILE 75 HD13 -0.47 -0.04 -0.10 -0.04 0.88 0.22 1xoaA9 PRO 76 HA 0.10 0.25 0.46 -0.51 4.44 4.74 1xoaA9 PRO 76 HB2 0.03 0.10 -0.16 -0.04 2.28 2.21 1xoaA9 PRO 76 HB3 0.06 -0.05 0.03 -0.04 2.02 2.01 1xoaA9 PRO 76 HG2 0.00 0.11 -0.38 -0.04 2.03 1.72 1xoaA9 PRO 76 HG3 0.01 0.02 -0.14 -0.04 2.03 1.88 1xoaA9 PRO 76 HD2 0.03 0.06 0.27 -0.04 3.68 3.99 1xoaA9 PRO 76 HD3 0.04 -0.04 0.10 -0.04 3.65 3.71 1xoaA9 THR 77 H 0.16 0.39 0.29 -0.55 8.28 8.57 1xoaA9 THR 77 HA 0.02 0.33 1.04 -0.75 4.39 5.02 1xoaA9 THR 77 HB -0.01 -0.07 0.16 -0.04 4.32 4.36 1xoaA9 THR 77 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 1xoaA9 LEU 78 H -0.01 0.86 0.19 -0.55 8.37 8.87 1xoaA9 LEU 78 HA 0.11 0.15 0.67 -0.75 4.35 4.53 1xoaA9 LEU 78 HB2 -0.11 -0.07 0.19 -0.04 1.64 1.62 1xoaA9 LEU 78 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 1xoaA9 LEU 78 HG -0.05 0.21 -0.11 -0.04 1.64 1.64 1xoaA9 LEU 78 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 1xoaA9 LEU 78 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.60 1xoaA9 LEU 79 H 0.23 0.78 0.23 -0.55 8.37 9.06 1xoaA9 LEU 79 HA 0.00 0.18 0.86 -0.75 4.35 4.63 1xoaA9 LEU 79 HB2 0.45 -0.00 0.21 -0.04 1.64 2.26 1xoaA9 LEU 79 HB3 -0.19 0.02 -0.02 -0.04 1.64 1.41 1xoaA9 LEU 79 HG -0.11 0.04 -0.05 -0.04 1.64 1.48 1xoaA9 LEU 79 HD13 -0.08 -0.02 -0.22 -0.04 0.93 0.57 1xoaA9 LEU 79 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.66 1xoaA9 LEU 80 H 0.01 0.76 0.34 -0.55 8.37 8.95 1xoaA9 LEU 80 HA 0.11 0.14 0.79 -0.75 4.35 4.63 1xoaA9 LEU 80 HB2 0.14 -0.03 -0.03 -0.04 1.64 1.68 1xoaA9 LEU 80 HB3 0.01 -0.06 0.23 -0.04 1.64 1.79 1xoaA9 LEU 80 HG -0.03 0.01 -0.13 -0.04 1.64 1.44 1xoaA9 LEU 80 HD13 0.03 0.02 -0.29 -0.04 0.93 0.64 1xoaA9 LEU 80 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.65 1xoaA9 PHE 81 H 0.30 0.76 0.34 -0.55 8.34 9.19 1xoaA9 PHE 81 HA -0.01 0.15 0.40 -0.75 4.62 4.41 1xoaA9 PHE 81 HB2 -0.07 0.03 0.20 -0.04 3.15 3.27 1xoaA9 PHE 81 HB3 -0.05 -0.03 -0.16 -0.04 3.06 2.77 1xoaA9 PHE 81 HD2 -0.00 0.16 -0.18 -0.04 7.28 7.22 1xoaA9 PHE 81 HE2 0.04 0.01 -0.06 -0.04 7.38 7.33 1xoaA9 PHE 81 HZ -1.20 -0.01 -0.08 -0.04 7.32 5.99 1xoaA9 LYS 82 H 0.05 0.80 0.23 -0.55 8.42 8.95 1xoaA9 LYS 82 HA 0.04 0.14 0.90 -0.75 4.32 4.65 1xoaA9 LYS 82 HB2 0.01 0.06 0.23 -0.04 1.87 2.13 1xoaA9 LYS 82 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1xoaA9 LYS 82 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 1xoaA9 LYS 82 HG3 -0.01 -0.07 -0.10 -0.04 1.46 1.24 1xoaA9 LYS 82 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 1xoaA9 LYS 82 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1xoaA9 LYS 82 HE2 -0.04 0.24 -0.00 -0.04 2.99 3.15 1xoaA9 LYS 82 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1xoaA9 ASN 83 H 0.03 0.64 0.35 -0.55 8.53 9.00 1xoaA9 ASN 83 HA 0.02 0.21 0.45 -0.75 4.76 4.68 1xoaA9 ASN 83 HB2 0.02 -0.00 0.14 -0.04 2.88 2.99 1xoaA9 ASN 83 HB3 0.03 -0.00 0.07 -0.04 2.79 2.85 1xoaA9 ASN 83 HD21 0.00 0.57 0.01 -0.04 7.03 7.57 1xoaA9 ASN 83 HD22 0.01 -0.11 -0.07 -0.04 7.74 7.53 1xoaA9 GLY 84 H 0.09 0.10 -0.27 -0.55 8.43 7.81 1xoaA9 GLY 84 HA2 0.19 -0.06 0.23 -0.51 4.01 3.86 1xoaA9 GLY 84 HA3 0.12 0.17 0.53 -0.51 4.01 4.33 1xoaA9 GLU 85 H 0.10 0.66 -0.66 -0.55 8.60 8.15 1xoaA9 GLU 85 HA 0.08 0.02 0.58 -0.75 4.29 4.22 1xoaA9 GLU 85 HB2 0.03 0.08 0.18 -0.04 2.09 2.34 1xoaA9 GLU 85 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 1xoaA9 GLU 85 HG2 0.05 0.24 0.07 -0.04 2.34 2.66 1xoaA9 GLU 85 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 1xoaA9 VAL 86 H -0.05 0.18 0.15 -0.55 8.24 7.98 1xoaA9 VAL 86 HA -0.45 0.05 0.41 -0.75 4.13 3.38 1xoaA9 VAL 86 HB -0.14 0.01 0.13 -0.04 2.12 2.07 1xoaA9 VAL 86 HG13 -0.28 -0.01 -0.23 -0.04 0.97 0.41 1xoaA9 VAL 86 HG23 -0.78 0.02 -0.03 -0.04 0.95 0.11 1xoaA9 ALA 87 H -0.12 0.69 0.54 -0.55 8.40 8.96 1xoaA9 ALA 87 HA -0.05 0.07 0.55 -0.75 4.34 4.15 1xoaA9 ALA 87 HB3 -0.06 -0.00 0.14 -0.04 1.41 1.44 1xoaA9 ALA 88 H -0.07 0.27 0.23 -0.55 8.40 8.29 1xoaA9 ALA 88 HA 0.01 0.14 0.47 -0.75 4.34 4.20 1xoaA9 ALA 88 HB3 0.06 0.03 -0.07 -0.04 1.41 1.39 1xoaA9 THR 89 H 0.07 0.24 0.06 -0.55 8.28 8.10 1xoaA9 THR 89 HA 0.03 0.24 0.82 -0.75 4.39 4.72 1xoaA9 THR 89 HB -0.04 -0.01 -0.08 -0.04 4.32 4.15 1xoaA9 THR 89 HG23 -0.08 0.03 -0.24 -0.04 1.22 0.89 1xoaA9 LYS 90 H -0.03 0.65 0.17 -0.55 8.42 8.66 1xoaA9 LYS 90 HA -0.12 0.11 0.74 -0.75 4.32 4.30 1xoaA9 LYS 90 HB2 -0.90 -0.01 0.03 -0.04 1.87 0.95 1xoaA9 LYS 90 HB3 -0.38 -0.06 0.12 -0.04 1.79 1.44 1xoaA9 LYS 90 HG2 -0.27 0.01 -0.02 -0.04 1.46 1.15 1xoaA9 LYS 90 HG3 -0.63 -0.07 -0.09 -0.04 1.46 0.63 1xoaA9 LYS 90 HD2 -0.22 -0.09 -0.23 -0.04 1.69 1.11 1xoaA9 LYS 90 HD3 -0.14 0.07 -0.70 -0.04 1.68 0.86 1xoaA9 LYS 90 HE2 -0.15 -0.15 -0.17 -0.04 2.99 2.48 1xoaA9 LYS 90 HE3 -0.09 0.14 -0.45 -0.04 2.99 2.55 1xoaA9 VAL 91 H -0.05 0.20 0.20 -0.55 8.24 8.04 1xoaA9 VAL 91 HA -0.02 0.10 0.79 -0.75 4.13 4.24 1xoaA9 VAL 91 HB -0.02 -0.01 0.18 -0.04 2.12 2.23 1xoaA9 VAL 91 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 1xoaA9 VAL 91 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 1xoaA9 GLY 92 H -0.01 0.64 0.23 -0.55 8.43 8.74 1xoaA9 GLY 92 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 1xoaA9 GLY 92 HA3 -0.01 0.12 0.62 -0.51 4.01 4.23 1xoaA9 ALA 93 H -0.00 0.04 0.12 -0.55 8.40 8.01 1xoaA9 ALA 93 HA -0.03 0.09 0.50 -0.75 4.34 4.15 1xoaA9 ALA 93 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1xoaA9 LEU 94 H -0.04 0.32 0.23 -0.55 8.37 8.34 1xoaA9 LEU 94 HA -0.03 0.08 0.42 -0.75 4.35 4.06 1xoaA9 LEU 94 HB2 -0.05 -0.09 0.11 -0.04 1.64 1.57 1xoaA9 LEU 94 HB3 -0.08 0.23 -0.22 -0.04 1.64 1.53 1xoaA9 LEU 94 HG -0.06 0.02 -0.22 -0.04 1.64 1.34 1xoaA9 LEU 94 HD13 -0.18 0.00 -0.20 -0.04 0.93 0.52 1xoaA9 LEU 94 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.65 1xoaA9 SER 95 H -0.02 0.13 0.14 -0.55 8.46 8.17 1xoaA9 SER 95 HA -0.01 0.17 0.74 -0.75 4.49 4.64 1xoaA9 SER 95 HB2 0.00 -0.04 0.19 -0.04 3.95 4.06 1xoaA9 SER 95 HB3 -0.00 0.03 0.08 -0.04 3.93 3.99 1xoaA9 LYS 96 H 0.00 0.17 0.19 -0.55 8.42 8.23 1xoaA9 LYS 96 HA 0.02 0.06 0.49 -0.75 4.32 4.14 1xoaA9 LYS 96 HB2 0.01 0.04 0.16 -0.04 1.87 2.05 1xoaA9 LYS 96 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 1xoaA9 LYS 96 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 1xoaA9 LYS 96 HG3 0.04 0.02 0.09 -0.04 1.46 1.56 1xoaA9 LYS 96 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 1xoaA9 LYS 96 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1xoaA9 LYS 96 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 1xoaA9 LYS 96 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1xoaA9 GLY 97 H 0.05 0.16 0.08 -0.55 8.43 8.17 1xoaA9 GLY 97 HA2 0.05 0.08 0.38 -0.51 4.01 4.01 1xoaA9 GLY 97 HA3 0.03 0.20 0.53 -0.51 4.01 4.26 1xoaA9 GLN 98 H 0.02 0.62 -0.47 -0.55 8.47 8.09 1xoaA9 GLN 98 HA 0.04 0.10 0.40 -0.75 4.36 4.14 1xoaA9 GLN 98 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 1xoaA9 GLN 98 HB3 0.00 0.05 0.00 -0.04 2.02 2.04 1xoaA9 GLN 98 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 1xoaA9 GLN 98 HG3 0.01 0.05 0.06 -0.04 2.39 2.47 1xoaA9 GLN 98 HE21 -0.00 -0.01 0.09 -0.04 6.97 7.01 1xoaA9 GLN 98 HE22 -0.01 0.08 0.06 -0.04 7.69 7.78 1xoaA9 LEU 99 H 0.01 0.64 -0.06 -0.55 8.37 8.41 1xoaA9 LEU 99 HA 0.01 0.10 0.30 -0.75 4.35 4.01 1xoaA9 LEU 99 HB2 -0.04 0.09 -0.08 -0.04 1.64 1.58 1xoaA9 LEU 99 HB3 0.00 -0.12 -0.03 -0.04 1.64 1.45 1xoaA9 LEU 99 HG -0.04 -0.00 -0.25 -0.04 1.64 1.31 1xoaA9 LEU 99 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 1xoaA9 LEU 99 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 1xoaA9 LYS 100 H 0.06 -0.09 -0.42 -0.55 8.42 7.42 1xoaA9 LYS 100 HA 0.11 0.08 0.31 -0.75 4.32 4.07 1xoaA9 LYS 100 HB2 0.10 0.03 0.12 -0.04 1.87 2.07 1xoaA9 LYS 100 HB3 0.19 0.10 -0.00 -0.04 1.79 2.04 1xoaA9 LYS 100 HG2 0.28 0.10 0.00 -0.04 1.46 1.81 1xoaA9 LYS 100 HG3 0.10 -0.23 0.06 -0.04 1.46 1.35 1xoaA9 LYS 100 HD2 0.11 0.02 0.01 -0.04 1.69 1.80 1xoaA9 LYS 100 HD3 0.08 -0.05 0.05 -0.04 1.68 1.72 1xoaA9 LYS 100 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 1xoaA9 LYS 100 HE3 0.16 0.05 -0.02 -0.04 2.99 3.14 1xoaA9 GLU 101 H 0.08 0.63 -0.17 -0.55 8.60 8.60 1xoaA9 GLU 101 HA 0.07 0.01 0.38 -0.75 4.29 4.00 1xoaA9 GLU 101 HB2 0.06 0.01 0.13 -0.04 2.09 2.24 1xoaA9 GLU 101 HB3 0.08 0.10 0.19 -0.04 1.99 2.32 1xoaA9 GLU 101 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.31 1xoaA9 GLU 101 HG3 0.06 0.02 -0.17 -0.04 2.34 2.20 1xoaA9 PHE 102 H 0.19 0.62 -0.11 -0.55 8.34 8.48 1xoaA9 PHE 102 HA -0.01 0.02 0.34 -0.75 4.62 4.22 1xoaA9 PHE 102 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.13 1xoaA9 PHE 102 HB3 -0.03 0.08 0.14 -0.04 3.06 3.20 1xoaA9 PHE 102 HD2 -0.04 0.01 -0.11 -0.04 7.28 7.10 1xoaA9 PHE 102 HE2 -0.03 -0.00 -0.13 -0.04 7.38 7.18 1xoaA9 PHE 102 HZ -0.03 -0.05 -0.21 -0.04 7.32 6.99 1xoaA9 LEU 103 H 0.15 0.66 -0.15 -0.55 8.37 8.48 1xoaA9 LEU 103 HA -0.15 -0.01 0.35 -0.75 4.35 3.79 1xoaA9 LEU 103 HB2 -0.20 0.08 0.12 -0.04 1.64 1.60 1xoaA9 LEU 103 HB3 -0.36 -0.01 -0.05 -0.04 1.64 1.18 1xoaA9 LEU 103 HG 0.11 0.09 -0.01 -0.04 1.64 1.79 1xoaA9 LEU 103 HD13 -0.42 -0.04 -0.18 -0.04 0.93 0.25 1xoaA9 LEU 103 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1xoaA9 ASP 104 H 0.06 0.68 -0.10 -0.55 8.40 8.50 1xoaA9 ASP 104 HA 0.09 -0.01 0.38 -0.75 4.63 4.35 1xoaA9 ASP 104 HB2 0.05 0.08 0.18 -0.04 2.71 2.98 1xoaA9 ASP 104 HB3 0.05 -0.04 0.01 -0.04 2.70 2.68 1xoaA9 ALA 105 H -0.03 0.70 -0.06 -0.55 8.40 8.47 1xoaA9 ALA 105 HA -0.04 -0.02 0.33 -0.75 4.34 3.86 1xoaA9 ALA 105 HB3 -0.07 -0.00 0.07 -0.04 1.41 1.37 1xoaA9 ASN 106 H -0.23 0.46 -0.32 -0.55 8.53 7.89 1xoaA9 ASN 106 HA -0.19 0.05 0.45 -0.75 4.76 4.32 1xoaA9 ASN 106 HB2 -0.37 0.04 0.12 -0.04 2.88 2.64 1xoaA9 ASN 106 HB3 -0.22 -0.05 -0.09 -0.04 2.79 2.39 1xoaA9 ASN 106 HD21 -1.19 0.56 -0.00 -0.04 7.03 6.35 1xoaA9 ASN 106 HD22 -1.52 -0.12 -0.09 -0.04 7.74 5.96 1xoaA9 LEU 107 H -0.09 0.71 0.07 -0.55 8.37 8.52 1xoaA9 LEU 107 HA -0.03 0.00 0.42 -0.75 4.35 3.99 1xoaA9 LEU 107 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1xoaA9 LEU 107 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1xoaA9 LEU 107 HG -0.04 0.01 0.04 -0.04 1.64 1.60 1xoaA9 LEU 107 HD13 0.12 -0.04 -0.15 -0.04 0.93 0.81 1xoaA9 LEU 107 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1xoaA9 ALA 108 H -0.02 0.65 -0.23 -0.55 8.40 8.25 1xoaA9 ALA 108 HA -0.01 -0.02 0.21 -0.75 4.34 3.77 1xoaA9 ALA 108 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.37