============================================================================= 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 -0.390 -10.295 -5.120 -99.200 -91.000 PHE 12 1.000 -9.292 -0.700 -7.105 -99.200 -91.000 PHE 27 1.000 -4.712 0.134 -11.053 -99.200 -91.000 TRP 28 1.040 0.994 -6.562 -11.520 -99.200 -91.000 TRP6 28 1.020 1.796 -8.598 -12.500 -99.200 -91.000 TRP 31 1.040 1.538 -6.527 -21.269 -99.200 -91.000 TRP6 31 1.020 1.881 -4.155 -21.389 -99.200 -91.000 TYR 49 0.840 7.291 3.418 4.248 -99.200 -91.000 TYR 70 0.840 -10.152 3.442 -9.278 -99.200 -91.000 PHE 81 1.000 -7.153 3.833 -5.091 -99.200 -91.000 PHE 102 1.000 4.177 8.941 -4.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xoaA17 SER 1 H 0.18 0.00 -0.01 -0.55 8.46 8.08 1xoaA17 SER 1 HA 0.01 -0.07 0.18 -0.75 4.49 3.85 1xoaA17 SER 1 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.82 1xoaA17 SER 1 HB3 -0.02 0.00 0.01 -0.04 3.93 3.88 1xoaA17 ASP 2 H 0.00 0.15 0.04 -0.55 8.40 8.04 1xoaA17 ASP 2 HA -0.00 0.05 0.38 -0.75 4.63 4.31 1xoaA17 ASP 2 HB2 -0.01 -0.04 -0.05 -0.04 2.71 2.58 1xoaA17 ASP 2 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1xoaA17 LYS 3 H -0.01 0.18 0.35 -0.55 8.42 8.39 1xoaA17 LYS 3 HA -0.01 0.14 0.56 -0.75 4.32 4.25 1xoaA17 LYS 3 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.77 1xoaA17 LYS 3 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 1xoaA17 LYS 3 HG2 -0.00 0.08 -0.04 -0.04 1.46 1.45 1xoaA17 LYS 3 HG3 0.00 -0.13 -0.50 -0.04 1.46 0.79 1xoaA17 LYS 3 HD2 0.01 0.13 -0.14 -0.04 1.69 1.65 1xoaA17 LYS 3 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1xoaA17 LYS 3 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.86 1xoaA17 LYS 3 HE3 0.01 0.05 0.04 -0.04 2.99 3.05 1xoaA17 ILE 4 H -0.02 0.56 0.14 -0.55 8.25 8.38 1xoaA17 ILE 4 HA -0.11 0.27 0.53 -0.75 4.18 4.12 1xoaA17 ILE 4 HB -0.02 -0.04 0.06 -0.04 1.89 1.85 1xoaA17 ILE 4 HG12 -0.06 0.03 -0.15 -0.04 1.49 1.26 1xoaA17 ILE 4 HG13 -0.03 0.03 0.03 -0.04 1.21 1.20 1xoaA17 ILE 4 HG23 -0.24 -0.02 -0.40 -0.04 0.93 0.22 1xoaA17 ILE 4 HD13 -0.06 -0.03 -0.21 -0.04 0.88 0.55 1xoaA17 ILE 5 H -0.19 0.66 0.39 -0.55 8.25 8.55 1xoaA17 ILE 5 HA -0.22 0.08 0.76 -0.75 4.18 4.05 1xoaA17 ILE 5 HB -0.15 -0.04 0.11 -0.04 1.89 1.76 1xoaA17 ILE 5 HG12 -0.10 0.24 0.07 -0.04 1.49 1.66 1xoaA17 ILE 5 HG13 -0.09 -0.00 -0.04 -0.04 1.21 1.04 1xoaA17 ILE 5 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.62 1xoaA17 ILE 5 HD13 -0.06 -0.00 -0.23 -0.04 0.88 0.55 1xoaA17 HIS 6 H -0.20 0.21 0.13 -0.55 8.41 8.00 1xoaA17 HIS 6 HA 0.04 0.16 0.76 -0.75 4.63 4.85 1xoaA17 HIS 6 HB2 0.02 0.00 0.17 -0.04 3.26 3.42 1xoaA17 HIS 6 HB3 0.07 -0.01 0.04 -0.04 3.20 3.25 1xoaA17 HIS 6 HD2 0.13 -0.02 -0.12 -0.04 6.97 6.92 1xoaA17 HIS 6 HE1 -0.04 -0.02 -0.08 -0.04 7.75 7.56 1xoaA17 LEU 7 H -0.00 0.69 0.38 -0.55 8.37 8.90 1xoaA17 LEU 7 HA -0.03 0.09 0.57 -0.75 4.35 4.22 1xoaA17 LEU 7 HB2 -0.04 -0.03 -0.06 -0.04 1.64 1.47 1xoaA17 LEU 7 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 1xoaA17 LEU 7 HG -0.13 0.14 -0.07 -0.04 1.64 1.54 1xoaA17 LEU 7 HD13 -0.39 -0.00 -0.17 -0.04 0.93 0.33 1xoaA17 LEU 7 HD23 -0.19 0.01 -0.27 -0.04 0.89 0.40 1xoaA17 THR 8 H 0.03 0.20 0.17 -0.55 8.28 8.13 1xoaA17 THR 8 HA 0.01 0.21 0.73 -0.75 4.39 4.58 1xoaA17 THR 8 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 1xoaA17 THR 8 HG23 0.02 0.07 -0.16 -0.04 1.22 1.11 1xoaA17 ASP 9 H 0.02 0.23 0.13 -0.55 8.40 8.23 1xoaA17 ASP 9 HA 0.08 0.13 0.39 -0.75 4.63 4.47 1xoaA17 ASP 9 HB2 0.00 -0.02 0.11 -0.04 2.71 2.77 1xoaA17 ASP 9 HB3 0.02 0.00 0.13 -0.04 2.70 2.81 1xoaA17 ASP 10 H 0.04 0.06 -0.10 -0.55 8.40 7.85 1xoaA17 ASP 10 HA 0.05 0.13 0.36 -0.75 4.63 4.42 1xoaA17 ASP 10 HB2 0.03 -0.06 0.04 -0.04 2.71 2.68 1xoaA17 ASP 10 HB3 0.03 0.09 0.00 -0.04 2.70 2.78 1xoaA17 SER 11 H 0.05 -0.01 -0.26 -0.55 8.46 7.69 1xoaA17 SER 11 HA 0.02 0.14 0.48 -0.75 4.49 4.38 1xoaA17 SER 11 HB2 -0.02 0.07 0.06 -0.04 3.95 4.02 1xoaA17 SER 11 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1xoaA17 PHE 12 H 0.16 0.47 -0.24 -0.55 8.34 8.18 1xoaA17 PHE 12 HA -0.09 -0.02 0.28 -0.75 4.62 4.04 1xoaA17 PHE 12 HB2 -0.00 0.08 0.17 -0.04 3.15 3.35 1xoaA17 PHE 12 HB3 0.05 0.08 0.07 -0.04 3.06 3.21 1xoaA17 PHE 12 HD2 -0.04 -0.02 -0.20 -0.04 7.28 6.98 1xoaA17 PHE 12 HE2 -0.44 0.02 -0.10 -0.04 7.38 6.81 1xoaA17 PHE 12 HZ -0.59 0.05 -0.08 -0.04 7.32 6.66 1xoaA17 ASP 13 H 0.17 0.26 -0.27 -0.55 8.40 8.01 1xoaA17 ASP 13 HA 0.14 0.04 0.43 -0.75 4.63 4.47 1xoaA17 ASP 13 HB2 0.12 0.04 0.10 -0.04 2.71 2.93 1xoaA17 ASP 13 HB3 0.07 -0.00 0.12 -0.04 2.70 2.85 1xoaA17 THR 14 H 0.01 0.16 -0.03 -0.55 8.28 7.87 1xoaA17 THR 14 HA -0.02 0.06 0.34 -0.75 4.39 4.02 1xoaA17 THR 14 HB -0.03 0.04 0.05 -0.04 4.32 4.34 1xoaA17 THR 14 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1xoaA17 ASP 15 H -0.11 0.57 -0.19 -0.55 8.40 8.12 1xoaA17 ASP 15 HA -0.12 0.07 0.34 -0.75 4.63 4.16 1xoaA17 ASP 15 HB2 -0.28 -0.05 -0.15 -0.04 2.71 2.19 1xoaA17 ASP 15 HB3 -0.21 -0.00 -0.14 -0.04 2.70 2.31 1xoaA17 VAL 16 H -0.37 0.56 -0.10 -0.55 8.24 7.79 1xoaA17 VAL 16 HA -0.37 0.14 0.76 -0.75 4.13 3.90 1xoaA17 VAL 16 HB -1.10 0.06 0.15 -0.04 2.12 1.18 1xoaA17 VAL 16 HG13 -1.31 0.00 -0.12 -0.04 0.97 -0.50 1xoaA17 VAL 16 HG23 -1.20 -0.03 -0.13 -0.04 0.95 -0.45 1xoaA17 LEU 17 H -0.18 0.25 0.26 -0.55 8.37 8.16 1xoaA17 LEU 17 HA 0.04 0.07 0.41 -0.75 4.35 4.11 1xoaA17 LEU 17 HB2 0.06 0.01 0.18 -0.04 1.64 1.85 1xoaA17 LEU 17 HB3 0.10 0.02 0.09 -0.04 1.64 1.81 1xoaA17 LEU 17 HG 0.21 -0.05 0.06 -0.04 1.64 1.82 1xoaA17 LEU 17 HD13 0.25 -0.02 0.02 -0.04 0.93 1.14 1xoaA17 LEU 17 HD23 0.32 0.01 0.02 -0.04 0.89 1.20 1xoaA17 LYS 18 H -0.05 0.44 -0.22 -0.55 8.42 8.04 1xoaA17 LYS 18 HA 0.00 0.11 0.53 -0.75 4.32 4.21 1xoaA17 LYS 18 HB2 -0.03 0.20 0.07 -0.04 1.87 2.07 1xoaA17 LYS 18 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.80 1xoaA17 LYS 18 HG2 0.01 0.02 -0.14 -0.04 1.46 1.32 1xoaA17 LYS 18 HG3 0.00 0.04 -0.21 -0.04 1.46 1.25 1xoaA17 LYS 18 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.51 1xoaA17 LYS 18 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1xoaA17 LYS 18 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1xoaA17 LYS 18 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1xoaA17 ALA 19 H -0.07 0.48 -0.62 -0.55 8.40 7.65 1xoaA17 ALA 19 HA -0.04 0.03 0.49 -0.75 4.34 4.06 1xoaA17 ALA 19 HB3 -0.08 0.06 0.05 -0.04 1.41 1.41 1xoaA17 ASP 20 H -0.01 0.22 0.13 -0.55 8.40 8.19 1xoaA17 ASP 20 HA 0.01 0.08 0.55 -0.75 4.63 4.51 1xoaA17 ASP 20 HB2 0.00 -0.01 0.18 -0.04 2.71 2.84 1xoaA17 ASP 20 HB3 0.00 0.04 0.10 -0.04 2.70 2.81 1xoaA17 GLY 21 H 0.00 0.70 0.02 -0.55 8.43 8.60 1xoaA17 GLY 21 HA2 0.01 0.12 0.50 -0.51 4.01 4.13 1xoaA17 GLY 21 HA3 -0.00 0.03 0.23 -0.51 4.01 3.76 1xoaA17 ALA 22 H 0.01 0.31 0.17 -0.55 8.40 8.34 1xoaA17 ALA 22 HA 0.03 0.20 0.92 -0.75 4.34 4.74 1xoaA17 ALA 22 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 1xoaA17 ILE 23 H 0.06 0.81 0.32 -0.55 8.25 8.90 1xoaA17 ILE 23 HA -0.01 0.28 1.00 -0.75 4.18 4.70 1xoaA17 ILE 23 HB -0.04 0.08 0.19 -0.04 1.89 2.08 1xoaA17 ILE 23 HG12 -0.08 0.04 -0.00 -0.04 1.49 1.41 1xoaA17 ILE 23 HG13 -0.05 -0.05 -0.22 -0.04 1.21 0.85 1xoaA17 ILE 23 HG23 -0.16 -0.04 -0.17 -0.04 0.93 0.52 1xoaA17 ILE 23 HD13 -0.16 -0.04 0.05 -0.04 0.88 0.69 1xoaA17 LEU 24 H 0.01 0.70 0.21 -0.55 8.37 8.75 1xoaA17 LEU 24 HA 0.14 0.21 0.81 -0.75 4.35 4.75 1xoaA17 LEU 24 HB2 0.04 0.03 -0.12 -0.04 1.64 1.55 1xoaA17 LEU 24 HB3 0.01 -0.07 0.12 -0.04 1.64 1.67 1xoaA17 LEU 24 HG 0.08 -0.02 -0.38 -0.04 1.64 1.28 1xoaA17 LEU 24 HD13 0.15 0.01 -0.30 -0.04 0.93 0.76 1xoaA17 LEU 24 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.73 1xoaA17 VAL 25 H 0.27 0.78 0.22 -0.55 8.24 8.96 1xoaA17 VAL 25 HA 0.09 0.08 0.57 -0.75 4.13 4.11 1xoaA17 VAL 25 HB 0.61 -0.00 0.12 -0.04 2.12 2.81 1xoaA17 VAL 25 HG13 0.12 -0.03 -0.36 -0.04 0.97 0.66 1xoaA17 VAL 25 HG23 -0.10 0.03 -0.12 -0.04 0.95 0.72 1xoaA17 ASP 26 H 0.12 0.77 0.29 -0.55 8.40 9.03 1xoaA17 ASP 26 HA 0.20 0.21 0.77 -0.75 4.63 5.05 1xoaA17 ASP 26 HB2 0.05 0.02 0.05 -0.04 2.71 2.79 1xoaA17 ASP 26 HB3 0.07 0.05 0.30 -0.04 2.70 3.07 1xoaA17 PHE 27 H 0.46 0.79 0.37 -0.55 8.34 9.41 1xoaA17 PHE 27 HA 0.14 0.11 0.74 -0.75 4.62 4.86 1xoaA17 PHE 27 HB2 0.08 0.05 0.29 -0.04 3.15 3.52 1xoaA17 PHE 27 HB3 0.04 -0.03 0.07 -0.04 3.06 3.10 1xoaA17 PHE 27 HD2 0.10 0.05 -0.11 -0.04 7.28 7.28 1xoaA17 PHE 27 HE2 0.20 -0.00 -0.29 -0.04 7.38 7.24 1xoaA17 PHE 27 HZ -0.02 0.03 -0.11 -0.04 7.32 7.18 1xoaA17 TRP 28 H 0.02 0.73 0.48 -0.55 7.97 8.65 1xoaA17 TRP 28 HA -0.12 0.10 0.77 -0.75 4.62 4.61 1xoaA17 TRP 28 HB2 -0.12 -0.06 0.13 -0.04 3.23 3.13 1xoaA17 TRP 28 HB3 -0.05 0.08 -0.19 -0.04 3.23 3.04 1xoaA17 TRP 28 HD1 -0.03 0.16 0.04 -0.04 7.22 7.35 1xoaA17 TRP 28 HE1 0.03 -0.01 -0.29 -0.04 10.20 9.89 1xoaA17 TRP 28 HE3 -0.13 0.13 -0.14 -0.04 7.59 7.40 1xoaA17 TRP 28 HZ2 -0.05 0.03 -0.11 -0.04 7.44 7.27 1xoaA17 TRP 28 HZ3 -0.07 0.08 -0.18 -0.04 7.13 6.91 1xoaA17 TRP 28 HH2 -0.06 0.04 -0.08 -0.04 7.19 7.05 1xoaA17 ALA 29 H -0.05 0.33 0.23 -0.55 8.40 8.36 1xoaA17 ALA 29 HA -0.84 -0.01 0.71 -0.75 4.34 3.44 1xoaA17 ALA 29 HB3 -1.24 0.05 -0.03 -0.04 1.41 0.16 1xoaA17 GLU 30 H -0.49 0.14 0.15 -0.55 8.60 7.87 1xoaA17 GLU 30 HA 0.13 0.13 0.33 -0.75 4.29 4.13 1xoaA17 GLU 30 HB2 0.04 -0.01 0.10 -0.04 2.09 2.18 1xoaA17 GLU 30 HB3 0.08 0.10 0.05 -0.04 1.99 2.18 1xoaA17 GLU 30 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 1xoaA17 GLU 30 HG3 -0.38 -0.15 0.09 -0.04 2.34 1.86 1xoaA17 TRP 31 H -0.50 -0.03 -0.37 -0.55 7.97 6.51 1xoaA17 TRP 31 HA 0.06 0.20 0.62 -0.75 4.62 4.74 1xoaA17 TRP 31 HB2 0.03 0.05 0.09 -0.04 3.23 3.36 1xoaA17 TRP 31 HB3 0.02 0.04 0.02 -0.04 3.23 3.26 1xoaA17 TRP 31 HD1 -0.03 -0.00 -0.01 -0.04 7.22 7.14 1xoaA17 TRP 31 HE1 -0.04 0.01 -0.02 -0.04 10.20 10.10 1xoaA17 TRP 31 HE3 0.03 -0.01 -0.24 -0.04 7.59 7.33 1xoaA17 TRP 31 HZ2 -0.01 0.04 -0.08 -0.04 7.44 7.35 1xoaA17 TRP 31 HZ3 0.03 0.04 -0.05 -0.04 7.13 7.10 1xoaA17 TRP 31 HH2 0.02 0.05 -0.07 -0.04 7.19 7.15 1xoaA17 CYS 32 H -0.33 0.42 -0.32 -0.55 8.50 7.71 1xoaA17 CYS 32 HA -0.02 0.13 0.48 -0.75 4.58 4.43 1xoaA17 CYS 32 HB2 -0.62 -0.02 0.08 -0.04 2.97 2.36 1xoaA17 CYS 32 HB3 -0.07 0.02 0.29 -0.04 2.97 3.18 1xoaA17 GLY 33 H 0.13 0.45 0.22 -0.55 8.43 8.69 1xoaA17 GLY 33 HA2 0.06 0.06 0.35 -0.51 4.01 3.97 1xoaA17 GLY 33 HA3 0.07 0.10 0.36 -0.51 4.01 4.03 1xoaA17 PRO 34 HA 0.01 0.06 0.35 -0.51 4.44 4.36 1xoaA17 PRO 34 HB2 0.02 0.07 0.05 -0.04 2.28 2.37 1xoaA17 PRO 34 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1xoaA17 PRO 34 HG2 0.05 0.11 0.10 -0.04 2.03 2.25 1xoaA17 PRO 34 HG3 0.04 0.06 0.10 -0.04 2.03 2.18 1xoaA17 PRO 34 HD2 0.06 0.06 -0.01 -0.04 3.68 3.75 1xoaA17 PRO 34 HD3 0.07 0.14 0.19 -0.04 3.65 4.00 1xoaA17 CYS 35 H 0.02 0.21 -0.50 -0.55 8.50 7.68 1xoaA17 CYS 35 HA -0.01 0.03 0.36 -0.75 4.58 4.21 1xoaA17 CYS 35 HB2 0.13 0.20 0.12 -0.04 2.97 3.38 1xoaA17 CYS 35 HB3 0.08 -0.01 0.04 -0.04 2.97 3.03 1xoaA17 LYS 36 H -0.01 0.51 -0.11 -0.55 8.42 8.26 1xoaA17 LYS 36 HA -0.18 0.02 0.51 -0.75 4.32 3.92 1xoaA17 LYS 36 HB2 -0.02 0.11 0.18 -0.04 1.87 2.10 1xoaA17 LYS 36 HB3 -0.06 -0.03 0.05 -0.04 1.79 1.70 1xoaA17 LYS 36 HG2 -0.08 -0.05 -0.01 -0.04 1.46 1.28 1xoaA17 LYS 36 HG3 0.03 0.12 0.03 -0.04 1.46 1.60 1xoaA17 LYS 36 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1xoaA17 LYS 36 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1xoaA17 LYS 36 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.02 1xoaA17 LYS 36 HE3 0.17 -0.06 -0.04 -0.04 2.99 3.02 1xoaA17 MET 37 H -0.02 0.44 -0.02 -0.55 8.47 8.31 1xoaA17 MET 37 HA -0.03 0.02 0.37 -0.75 4.52 4.13 1xoaA17 MET 37 HB2 -0.01 0.04 0.17 -0.04 2.15 2.30 1xoaA17 MET 37 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.97 1xoaA17 MET 37 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.57 1xoaA17 MET 37 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 1xoaA17 MET 37 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1xoaA17 ILE 38 H -0.04 0.51 -0.28 -0.55 8.25 7.89 1xoaA17 ILE 38 HA -0.04 0.04 0.65 -0.75 4.18 4.07 1xoaA17 ILE 38 HB -0.04 -0.08 0.11 -0.04 1.89 1.85 1xoaA17 ILE 38 HG12 -0.04 0.11 0.10 -0.04 1.49 1.62 1xoaA17 ILE 38 HG13 -0.07 0.06 -0.17 -0.04 1.21 0.99 1xoaA17 ILE 38 HG23 -0.03 0.02 0.04 -0.04 0.93 0.92 1xoaA17 ILE 38 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.70 1xoaA17 ALA 39 H -0.10 0.47 -0.36 -0.55 8.40 7.87 1xoaA17 ALA 39 HA -0.13 -0.03 0.35 -0.75 4.34 3.78 1xoaA17 ALA 39 HB3 -0.19 0.02 0.14 -0.04 1.41 1.34 1xoaA17 PRO 40 HA -0.04 0.03 0.37 -0.51 4.44 4.29 1xoaA17 PRO 40 HB2 -0.03 0.03 0.03 -0.04 2.28 2.27 1xoaA17 PRO 40 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1xoaA17 PRO 40 HG2 -0.03 0.07 0.07 -0.04 2.03 2.10 1xoaA17 PRO 40 HG3 -0.04 0.00 0.06 -0.04 2.03 2.00 1xoaA17 PRO 40 HD2 -0.05 0.29 -0.15 -0.04 3.68 3.73 1xoaA17 PRO 40 HD3 -0.07 0.24 0.13 -0.04 3.65 3.90 1xoaA17 ILE 41 H -0.04 0.27 -0.35 -0.55 8.25 7.58 1xoaA17 ILE 41 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 1xoaA17 ILE 41 HB -0.03 0.18 0.17 -0.04 1.89 2.17 1xoaA17 ILE 41 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.43 1xoaA17 ILE 41 HG13 -0.02 0.09 0.11 -0.04 1.21 1.34 1xoaA17 ILE 41 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1xoaA17 ILE 41 HD13 -0.02 -0.03 0.06 -0.04 0.88 0.85 1xoaA17 LEU 42 H -0.05 0.68 -0.01 -0.55 8.37 8.45 1xoaA17 LEU 42 HA -0.04 -0.00 0.36 -0.75 4.35 3.92 1xoaA17 LEU 42 HB2 -0.07 0.13 0.13 -0.04 1.64 1.78 1xoaA17 LEU 42 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 1xoaA17 LEU 42 HG -0.06 0.11 -0.04 -0.04 1.64 1.62 1xoaA17 LEU 42 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1xoaA17 LEU 42 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1xoaA17 ASP 43 H -0.04 0.66 -0.20 -0.55 8.40 8.26 1xoaA17 ASP 43 HA -0.02 -0.02 0.38 -0.75 4.63 4.22 1xoaA17 ASP 43 HB2 -0.03 0.12 0.17 -0.04 2.71 2.93 1xoaA17 ASP 43 HB3 -0.02 -0.07 -0.06 -0.04 2.70 2.51 1xoaA17 GLU 44 H -0.01 0.72 0.06 -0.55 8.60 8.83 1xoaA17 GLU 44 HA 0.01 0.00 0.44 -0.75 4.29 4.00 1xoaA17 GLU 44 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 1xoaA17 GLU 44 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 1xoaA17 GLU 44 HG2 0.00 0.20 0.27 -0.04 2.34 2.77 1xoaA17 GLU 44 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 1xoaA17 ILE 45 H 0.02 0.68 -0.17 -0.55 8.25 8.23 1xoaA17 ILE 45 HA 0.15 -0.03 0.41 -0.75 4.18 3.96 1xoaA17 ILE 45 HB -0.02 0.13 0.13 -0.04 1.89 2.09 1xoaA17 ILE 45 HG12 0.03 0.01 0.05 -0.04 1.49 1.54 1xoaA17 ILE 45 HG13 -0.02 -0.07 -0.10 -0.04 1.21 0.99 1xoaA17 ILE 45 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.53 1xoaA17 ILE 45 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.87 1xoaA17 ALA 46 H 0.01 0.62 -0.16 -0.55 8.40 8.32 1xoaA17 ALA 46 HA 0.03 0.02 0.33 -0.75 4.34 3.95 1xoaA17 ALA 46 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1xoaA17 ASP 47 H 0.03 0.45 -0.20 -0.55 8.40 8.13 1xoaA17 ASP 47 HA 0.02 0.02 0.49 -0.75 4.63 4.41 1xoaA17 ASP 47 HB2 0.01 -0.07 0.10 -0.04 2.71 2.71 1xoaA17 ASP 47 HB3 0.02 0.09 0.21 -0.04 2.70 2.97 1xoaA17 GLU 48 H 0.07 0.67 0.08 -0.55 8.60 8.88 1xoaA17 GLU 48 HA 0.00 -0.03 0.40 -0.75 4.29 3.91 1xoaA17 GLU 48 HB2 0.23 0.06 0.20 -0.04 2.09 2.54 1xoaA17 GLU 48 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 1xoaA17 GLU 48 HG2 0.01 -0.05 0.04 -0.04 2.34 2.31 1xoaA17 GLU 48 HG3 0.04 0.06 0.10 -0.04 2.34 2.50 1xoaA17 TYR 49 H 0.29 0.68 -0.16 -0.55 8.29 8.55 1xoaA17 TYR 49 HA -0.00 0.11 0.67 -0.75 4.56 4.59 1xoaA17 TYR 49 HB2 0.01 0.12 0.05 -0.04 3.06 3.19 1xoaA17 TYR 49 HB3 0.00 -0.16 0.19 -0.04 2.98 2.97 1xoaA17 TYR 49 HD2 0.01 0.07 -0.00 -0.04 7.15 7.18 1xoaA17 TYR 49 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 1xoaA17 GLN 50 H 0.06 0.46 -0.44 -0.55 8.47 8.00 1xoaA17 GLN 50 HA 0.04 0.08 0.48 -0.75 4.36 4.20 1xoaA17 GLN 50 HB2 0.01 -0.12 0.13 -0.04 2.15 2.14 1xoaA17 GLN 50 HB3 0.02 0.11 0.30 -0.04 2.02 2.41 1xoaA17 GLN 50 HG2 0.01 0.11 0.12 -0.04 2.40 2.59 1xoaA17 GLN 50 HG3 0.01 -0.08 -0.06 -0.04 2.39 2.21 1xoaA17 GLN 50 HE21 0.01 0.57 0.15 -0.04 6.97 7.66 1xoaA17 GLN 50 HE22 0.00 -0.15 0.03 -0.04 7.69 7.54 1xoaA17 GLY 51 H 0.02 0.16 0.15 -0.55 8.43 8.21 1xoaA17 GLY 51 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1xoaA17 GLY 51 HA3 0.01 0.09 0.51 -0.51 4.01 4.11 1xoaA17 LYS 52 H 0.06 0.53 -0.58 -0.55 8.42 7.87 1xoaA17 LYS 52 HA 0.04 0.09 0.77 -0.75 4.32 4.46 1xoaA17 LYS 52 HB2 0.14 0.06 0.14 -0.04 1.87 2.17 1xoaA17 LYS 52 HB3 0.09 -0.06 0.03 -0.04 1.79 1.81 1xoaA17 LYS 52 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.35 1xoaA17 LYS 52 HG3 0.02 0.12 -0.09 -0.04 1.46 1.47 1xoaA17 LYS 52 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1xoaA17 LYS 52 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1xoaA17 LYS 52 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.98 1xoaA17 LYS 52 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1xoaA17 LEU 53 H 0.11 0.71 0.22 -0.55 8.37 8.87 1xoaA17 LEU 53 HA 0.02 0.22 0.87 -0.75 4.35 4.72 1xoaA17 LEU 53 HB2 0.03 -0.02 -0.04 -0.04 1.64 1.57 1xoaA17 LEU 53 HB3 0.04 0.00 0.02 -0.04 1.64 1.66 1xoaA17 LEU 53 HG -0.03 -0.03 -0.35 -0.04 1.64 1.19 1xoaA17 LEU 53 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.72 1xoaA17 LEU 53 HD23 -0.23 -0.02 -0.16 -0.04 0.89 0.43 1xoaA17 THR 54 H -0.00 0.81 0.30 -0.55 8.28 8.84 1xoaA17 THR 54 HA -0.02 0.12 0.83 -0.75 4.39 4.58 1xoaA17 THR 54 HB -0.03 0.03 0.14 -0.04 4.32 4.42 1xoaA17 THR 54 HG23 -0.06 -0.00 -0.06 -0.04 1.22 1.06 1xoaA17 VAL 55 H -0.03 0.23 0.10 -0.55 8.24 7.99 1xoaA17 VAL 55 HA -0.03 0.10 0.70 -0.75 4.13 4.15 1xoaA17 VAL 55 HB -0.04 -0.03 0.05 -0.04 2.12 2.06 1xoaA17 VAL 55 HG13 -0.04 -0.00 -0.02 -0.04 0.97 0.86 1xoaA17 VAL 55 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.84 1xoaA17 ALA 56 H -0.03 0.78 0.46 -0.55 8.40 9.06 1xoaA17 ALA 56 HA -0.16 0.02 0.89 -0.75 4.34 4.34 1xoaA17 ALA 56 HB3 -0.11 0.01 -0.11 -0.04 1.41 1.16 1xoaA17 LYS 57 H -0.13 0.82 0.38 -0.55 8.42 8.93 1xoaA17 LYS 57 HA 0.14 0.24 0.89 -0.75 4.32 4.84 1xoaA17 LYS 57 HB2 0.04 -0.01 -0.08 -0.04 1.87 1.78 1xoaA17 LYS 57 HB3 0.46 -0.06 -0.08 -0.04 1.79 2.06 1xoaA17 LYS 57 HG2 -0.08 0.06 0.06 -0.04 1.46 1.46 1xoaA17 LYS 57 HG3 -0.07 0.04 -0.24 -0.04 1.46 1.15 1xoaA17 LYS 57 HD2 0.01 -0.00 -0.13 -0.04 1.69 1.53 1xoaA17 LYS 57 HD3 -0.62 -0.05 -0.10 -0.04 1.68 0.87 1xoaA17 LYS 57 HE2 -0.20 0.01 -0.06 -0.04 2.99 2.70 1xoaA17 LYS 57 HE3 -0.41 -0.02 -0.05 -0.04 2.99 2.47 1xoaA17 LEU 58 H 0.27 0.62 0.24 -0.55 8.37 8.95 1xoaA17 LEU 58 HA -0.01 0.18 0.75 -0.75 4.35 4.51 1xoaA17 LEU 58 HB2 -0.21 0.05 -0.26 -0.04 1.64 1.18 1xoaA17 LEU 58 HB3 -0.77 0.01 -0.08 -0.04 1.64 0.76 1xoaA17 LEU 58 HG -0.18 0.02 -0.16 -0.04 1.64 1.28 1xoaA17 LEU 58 HD13 -0.10 -0.02 -0.27 -0.04 0.93 0.50 1xoaA17 LEU 58 HD23 -0.60 -0.00 -0.38 -0.04 0.89 -0.14 1xoaA17 ASN 59 H -0.18 0.28 0.10 -0.55 8.53 8.18 1xoaA17 ASN 59 HA -1.17 0.22 0.67 -0.75 4.76 3.73 1xoaA17 ASN 59 HB2 -0.87 0.09 0.03 -0.04 2.88 2.09 1xoaA17 ASN 59 HB3 -0.32 0.05 0.20 -0.04 2.79 2.68 1xoaA17 ASN 59 HD21 -0.28 0.15 0.03 -0.04 7.03 6.88 1xoaA17 ASN 59 HD22 -0.30 0.01 0.03 -0.04 7.74 7.45 1xoaA17 ILE 60 H -0.40 0.85 0.38 -0.55 8.25 8.54 1xoaA17 ILE 60 HA -0.09 0.23 0.22 -0.75 4.18 3.78 1xoaA17 ILE 60 HB 0.04 0.05 0.01 -0.04 1.89 1.95 1xoaA17 ILE 60 HG12 -0.08 0.02 -0.14 -0.04 1.49 1.25 1xoaA17 ILE 60 HG13 -0.24 -0.15 0.10 -0.04 1.21 0.89 1xoaA17 ILE 60 HG23 0.10 0.05 -0.00 -0.04 0.93 1.04 1xoaA17 ILE 60 HD13 0.15 0.01 -0.24 -0.04 0.88 0.75 1xoaA17 ASP 61 H -0.27 -0.00 -0.19 -0.55 8.40 7.39 1xoaA17 ASP 61 HA 0.04 0.14 0.39 -0.75 4.63 4.44 1xoaA17 ASP 61 HB2 -0.14 -0.06 0.09 -0.04 2.71 2.55 1xoaA17 ASP 61 HB3 0.02 0.12 0.03 -0.04 2.70 2.82 1xoaA17 GLN 62 H -0.16 0.01 -0.22 -0.55 8.47 7.55 1xoaA17 GLN 62 HA -0.04 0.12 0.55 -0.75 4.36 4.24 1xoaA17 GLN 62 HB2 -0.11 0.05 0.13 -0.04 2.15 2.18 1xoaA17 GLN 62 HB3 -0.05 0.00 0.05 -0.04 2.02 1.98 1xoaA17 GLN 62 HG2 -0.04 0.06 0.03 -0.04 2.40 2.40 1xoaA17 GLN 62 HG3 -0.10 -0.12 0.01 -0.04 2.39 2.13 1xoaA17 GLN 62 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 1xoaA17 GLN 62 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 1xoaA17 ASN 63 H -0.10 0.36 -0.17 -0.55 8.53 8.07 1xoaA17 ASN 63 HA -0.02 0.11 0.79 -0.75 4.76 4.88 1xoaA17 ASN 63 HB2 -0.10 0.08 0.03 -0.04 2.88 2.85 1xoaA17 ASN 63 HB3 -0.04 -0.13 0.09 -0.04 2.79 2.67 1xoaA17 ASN 63 HD21 -0.13 0.42 0.13 -0.04 7.03 7.41 1xoaA17 ASN 63 HD22 -0.05 0.05 0.07 -0.04 7.74 7.76 1xoaA17 PRO 64 HA 0.03 0.13 0.45 -0.51 4.44 4.54 1xoaA17 PRO 64 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1xoaA17 PRO 64 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 1xoaA17 PRO 64 HG2 0.00 -0.11 0.12 -0.04 2.03 2.01 1xoaA17 PRO 64 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1xoaA17 PRO 64 HD2 -0.01 0.13 0.05 -0.04 3.68 3.81 1xoaA17 PRO 64 HD3 -0.01 0.32 -0.39 -0.04 3.65 3.54 1xoaA17 GLY 65 H 0.00 0.17 -0.02 -0.55 8.43 8.04 1xoaA17 GLY 65 HA2 -0.00 0.08 0.31 -0.51 4.01 3.89 1xoaA17 GLY 65 HA3 -0.01 0.04 0.26 -0.51 4.01 3.80 1xoaA17 THR 66 H 0.02 0.09 -0.52 -0.55 8.28 7.32 1xoaA17 THR 66 HA -0.01 0.05 0.32 -0.75 4.39 4.00 1xoaA17 THR 66 HB 0.09 0.09 -0.08 -0.04 4.32 4.38 1xoaA17 THR 66 HG23 -0.23 0.01 -0.05 -0.04 1.22 0.91 1xoaA17 ALA 67 H 0.13 0.55 -0.19 -0.55 8.40 8.34 1xoaA17 ALA 67 HA 0.16 0.00 0.42 -0.75 4.34 4.17 1xoaA17 ALA 67 HB3 0.13 0.04 0.09 -0.04 1.41 1.62 1xoaA17 PRO 68 HA -0.02 0.06 0.40 -0.51 4.44 4.37 1xoaA17 PRO 68 HB2 -0.04 0.06 0.05 -0.04 2.28 2.31 1xoaA17 PRO 68 HB3 -0.03 0.02 0.05 -0.04 2.02 2.03 1xoaA17 PRO 68 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 1xoaA17 PRO 68 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1xoaA17 PRO 68 HD2 0.02 0.17 0.03 -0.04 3.68 3.86 1xoaA17 PRO 68 HD3 0.04 0.08 0.12 -0.04 3.65 3.85 1xoaA17 LYS 69 H -0.08 0.47 -0.26 -0.55 8.42 7.99 1xoaA17 LYS 69 HA -0.23 -0.00 0.34 -0.75 4.32 3.67 1xoaA17 LYS 69 HB2 -0.27 0.06 0.12 -0.04 1.87 1.74 1xoaA17 LYS 69 HB3 -0.71 -0.02 -0.02 -0.04 1.79 1.00 1xoaA17 LYS 69 HG2 -0.18 -0.02 0.02 -0.04 1.46 1.24 1xoaA17 LYS 69 HG3 -0.12 0.07 0.03 -0.04 1.46 1.40 1xoaA17 LYS 69 HD2 -0.07 -0.05 -0.09 -0.04 1.69 1.45 1xoaA17 LYS 69 HD3 -0.08 -0.11 -0.36 -0.04 1.68 1.09 1xoaA17 LYS 69 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.80 1xoaA17 LYS 69 HE3 -0.17 0.03 -0.05 -0.04 2.99 2.76 1xoaA17 TYR 70 H -0.11 0.44 -0.28 -0.55 8.29 7.79 1xoaA17 TYR 70 HA -0.03 0.15 0.77 -0.75 4.56 4.70 1xoaA17 TYR 70 HB2 -0.18 0.02 0.08 -0.04 3.06 2.94 1xoaA17 TYR 70 HB3 -0.08 -0.04 0.13 -0.04 2.98 2.95 1xoaA17 TYR 70 HD2 0.02 0.09 0.01 -0.04 7.15 7.22 1xoaA17 TYR 70 HE2 -0.30 -0.03 -0.04 -0.04 6.85 6.43 1xoaA17 GLY 71 H -0.08 0.55 -0.32 -0.55 8.43 8.03 1xoaA17 GLY 71 HA2 -0.04 0.01 0.29 -0.51 4.01 3.77 1xoaA17 GLY 71 HA3 -0.03 -0.03 0.31 -0.51 4.01 3.75 1xoaA17 ILE 72 H -0.05 0.50 -0.18 -0.55 8.25 7.96 1xoaA17 ILE 72 HA -0.10 0.04 0.46 -0.75 4.18 3.82 1xoaA17 ILE 72 HB -0.04 -0.08 0.08 -0.04 1.89 1.81 1xoaA17 ILE 72 HG12 -0.60 -0.09 0.01 -0.04 1.49 0.77 1xoaA17 ILE 72 HG13 -0.37 -0.01 0.03 -0.04 1.21 0.81 1xoaA17 ILE 72 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 1xoaA17 ILE 72 HD13 -0.54 0.10 -0.10 -0.04 0.88 0.29 1xoaA17 ARG 73 H -0.03 0.12 0.19 -0.55 8.46 8.19 1xoaA17 ARG 73 HA 0.01 0.15 0.65 -0.75 4.34 4.40 1xoaA17 ARG 73 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 1xoaA17 ARG 73 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 1xoaA17 ARG 73 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1xoaA17 ARG 73 HG3 -0.02 0.28 -0.15 -0.04 1.67 1.74 1xoaA17 ARG 73 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 1xoaA17 ARG 73 HD3 -0.01 0.04 0.01 -0.04 3.22 3.21 1xoaA17 GLY 74 H 0.01 0.24 0.06 -0.55 8.43 8.20 1xoaA17 GLY 74 HA2 0.08 0.06 0.26 -0.51 4.01 3.90 1xoaA17 GLY 74 HA3 0.05 0.08 0.32 -0.51 4.01 3.94 1xoaA17 ILE 75 H 0.06 0.30 0.13 -0.55 8.25 8.18 1xoaA17 ILE 75 HA 0.05 0.12 0.51 -0.75 4.18 4.10 1xoaA17 ILE 75 HB -0.02 0.00 0.09 -0.04 1.89 1.92 1xoaA17 ILE 75 HG12 -0.00 0.00 -0.08 -0.04 1.49 1.37 1xoaA17 ILE 75 HG13 -0.15 -0.00 -0.06 -0.04 1.21 0.95 1xoaA17 ILE 75 HG23 0.05 0.01 -0.30 -0.04 0.93 0.65 1xoaA17 ILE 75 HD13 -0.78 -0.04 -0.17 -0.04 0.88 -0.14 1xoaA17 PRO 76 HA 0.08 0.31 0.46 -0.51 4.44 4.78 1xoaA17 PRO 76 HB2 0.03 0.11 -0.19 -0.04 2.28 2.19 1xoaA17 PRO 76 HB3 0.05 -0.03 0.02 -0.04 2.02 2.01 1xoaA17 PRO 76 HG2 -0.00 0.06 -0.30 -0.04 2.03 1.74 1xoaA17 PRO 76 HG3 0.00 0.03 -0.17 -0.04 2.03 1.85 1xoaA17 PRO 76 HD2 0.02 0.08 0.33 -0.04 3.68 4.06 1xoaA17 PRO 76 HD3 0.02 -0.03 0.12 -0.04 3.65 3.71 1xoaA17 THR 77 H 0.13 0.38 0.26 -0.55 8.28 8.50 1xoaA17 THR 77 HA -0.01 0.35 0.80 -0.75 4.39 4.78 1xoaA17 THR 77 HB -0.02 -0.04 0.16 -0.04 4.32 4.38 1xoaA17 THR 77 HG23 -0.07 0.00 -0.32 -0.04 1.22 0.80 1xoaA17 LEU 78 H -0.03 0.80 0.12 -0.55 8.37 8.70 1xoaA17 LEU 78 HA 0.11 0.17 0.66 -0.75 4.35 4.53 1xoaA17 LEU 78 HB2 -0.11 -0.05 0.15 -0.04 1.64 1.59 1xoaA17 LEU 78 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 1xoaA17 LEU 78 HG -0.07 0.19 -0.08 -0.04 1.64 1.64 1xoaA17 LEU 78 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1xoaA17 LEU 78 HD23 0.02 -0.02 -0.23 -0.04 0.89 0.61 1xoaA17 LEU 79 H 0.19 0.78 0.24 -0.55 8.37 9.03 1xoaA17 LEU 79 HA -0.00 0.20 0.90 -0.75 4.35 4.69 1xoaA17 LEU 79 HB2 0.34 -0.01 0.21 -0.04 1.64 2.14 1xoaA17 LEU 79 HB3 -0.21 0.02 -0.01 -0.04 1.64 1.40 1xoaA17 LEU 79 HG -0.11 -0.04 -0.12 -0.04 1.64 1.33 1xoaA17 LEU 79 HD13 -0.43 0.01 -0.08 -0.04 0.93 0.39 1xoaA17 LEU 79 HD23 -0.19 0.03 -0.04 -0.04 0.89 0.65 1xoaA17 LEU 80 H 0.04 0.75 0.33 -0.55 8.37 8.93 1xoaA17 LEU 80 HA 0.13 0.17 0.77 -0.75 4.35 4.66 1xoaA17 LEU 80 HB2 0.17 -0.03 -0.05 -0.04 1.64 1.69 1xoaA17 LEU 80 HB3 0.03 -0.04 0.22 -0.04 1.64 1.81 1xoaA17 LEU 80 HG -0.03 -0.01 -0.16 -0.04 1.64 1.41 1xoaA17 LEU 80 HD13 0.04 0.03 -0.31 -0.04 0.93 0.65 1xoaA17 LEU 80 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.62 1xoaA17 PHE 81 H 0.34 0.78 0.33 -0.55 8.34 9.24 1xoaA17 PHE 81 HA 0.00 0.12 0.26 -0.75 4.62 4.26 1xoaA17 PHE 81 HB2 -0.04 0.04 0.21 -0.04 3.15 3.32 1xoaA17 PHE 81 HB3 -0.02 -0.03 -0.19 -0.04 3.06 2.78 1xoaA17 PHE 81 HD2 0.02 0.20 -0.21 -0.04 7.28 7.25 1xoaA17 PHE 81 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 1xoaA17 PHE 81 HZ -0.94 -0.01 -0.06 -0.04 7.32 6.27 1xoaA17 LYS 82 H 0.04 0.75 0.30 -0.55 8.42 8.95 1xoaA17 LYS 82 HA 0.04 0.12 0.87 -0.75 4.32 4.59 1xoaA17 LYS 82 HB2 0.00 0.05 0.21 -0.04 1.87 2.09 1xoaA17 LYS 82 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 1xoaA17 LYS 82 HG2 -0.00 -0.04 -0.08 -0.04 1.46 1.30 1xoaA17 LYS 82 HG3 -0.02 -0.04 -0.07 -0.04 1.46 1.29 1xoaA17 LYS 82 HD2 -0.06 -0.00 -0.13 -0.04 1.69 1.46 1xoaA17 LYS 82 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1xoaA17 LYS 82 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 1xoaA17 LYS 82 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.87 1xoaA17 ASN 83 H 0.04 0.79 0.37 -0.55 8.53 9.18 1xoaA17 ASN 83 HA 0.03 0.16 0.53 -0.75 4.76 4.72 1xoaA17 ASN 83 HB2 0.02 -0.04 -0.05 -0.04 2.88 2.77 1xoaA17 ASN 83 HB3 0.03 0.06 0.09 -0.04 2.79 2.93 1xoaA17 ASN 83 HD21 0.03 0.04 0.17 -0.04 7.03 7.24 1xoaA17 ASN 83 HD22 0.02 -0.05 0.01 -0.04 7.74 7.68 1xoaA17 GLY 84 H 0.09 0.18 -0.28 -0.55 8.43 7.88 1xoaA17 GLY 84 HA2 0.16 -0.03 0.13 -0.51 4.01 3.75 1xoaA17 GLY 84 HA3 0.11 0.23 0.45 -0.51 4.01 4.28 1xoaA17 GLU 85 H 0.11 0.59 -0.71 -0.55 8.60 8.04 1xoaA17 GLU 85 HA 0.10 0.06 0.72 -0.75 4.29 4.41 1xoaA17 GLU 85 HB2 0.03 0.13 0.12 -0.04 2.09 2.33 1xoaA17 GLU 85 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 1xoaA17 GLU 85 HG2 0.06 -0.05 -0.07 -0.04 2.34 2.24 1xoaA17 GLU 85 HG3 0.06 0.25 -0.06 -0.04 2.34 2.55 1xoaA17 VAL 86 H -0.09 0.17 0.08 -0.55 8.24 7.85 1xoaA17 VAL 86 HA -0.51 0.03 0.31 -0.75 4.13 3.21 1xoaA17 VAL 86 HB -0.17 0.02 0.11 -0.04 2.12 2.03 1xoaA17 VAL 86 HG13 -0.27 -0.01 -0.25 -0.04 0.97 0.40 1xoaA17 VAL 86 HG23 -0.91 0.01 -0.04 -0.04 0.95 -0.03 1xoaA17 ALA 87 H -0.12 0.69 0.54 -0.55 8.40 8.96 1xoaA17 ALA 87 HA -0.06 0.07 0.58 -0.75 4.34 4.18 1xoaA17 ALA 87 HB3 -0.07 0.00 0.16 -0.04 1.41 1.46 1xoaA17 ALA 88 H -0.07 0.25 0.21 -0.55 8.40 8.25 1xoaA17 ALA 88 HA 0.00 0.14 0.51 -0.75 4.34 4.23 1xoaA17 ALA 88 HB3 0.05 0.03 -0.07 -0.04 1.41 1.38 1xoaA17 THR 89 H 0.06 0.23 0.05 -0.55 8.28 8.08 1xoaA17 THR 89 HA 0.02 0.22 0.79 -0.75 4.39 4.66 1xoaA17 THR 89 HB -0.05 -0.02 -0.08 -0.04 4.32 4.13 1xoaA17 THR 89 HG23 -0.09 0.04 -0.21 -0.04 1.22 0.92 1xoaA17 LYS 90 H -0.02 0.68 0.13 -0.55 8.42 8.66 1xoaA17 LYS 90 HA -0.12 0.11 0.69 -0.75 4.32 4.25 1xoaA17 LYS 90 HB2 -0.97 -0.00 0.01 -0.04 1.87 0.87 1xoaA17 LYS 90 HB3 -0.47 -0.05 0.16 -0.04 1.79 1.39 1xoaA17 LYS 90 HG2 -0.52 -0.09 -0.12 -0.04 1.46 0.69 1xoaA17 LYS 90 HG3 -0.24 0.14 -0.32 -0.04 1.46 1.00 1xoaA17 LYS 90 HD2 -0.14 0.08 -0.04 -0.04 1.69 1.55 1xoaA17 LYS 90 HD3 -0.25 -0.07 -0.04 -0.04 1.68 1.28 1xoaA17 LYS 90 HE2 -0.09 -0.06 -0.06 -0.04 2.99 2.75 1xoaA17 LYS 90 HE3 -0.16 -0.15 -0.15 -0.04 2.99 2.49 1xoaA17 VAL 91 H -0.05 0.23 0.20 -0.55 8.24 8.07 1xoaA17 VAL 91 HA -0.03 0.04 0.70 -0.75 4.13 4.09 1xoaA17 VAL 91 HB -0.02 0.01 0.11 -0.04 2.12 2.18 1xoaA17 VAL 91 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 1xoaA17 VAL 91 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.88 1xoaA17 GLY 92 H -0.01 0.62 0.21 -0.55 8.43 8.70 1xoaA17 GLY 92 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 1xoaA17 GLY 92 HA3 -0.02 0.11 0.53 -0.51 4.01 4.12 1xoaA17 ALA 93 H -0.01 0.03 0.11 -0.55 8.40 7.98 1xoaA17 ALA 93 HA -0.04 0.10 0.45 -0.75 4.34 4.09 1xoaA17 ALA 93 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 1xoaA17 LEU 94 H -0.04 0.31 0.19 -0.55 8.37 8.28 1xoaA17 LEU 94 HA -0.03 0.07 0.41 -0.75 4.35 4.05 1xoaA17 LEU 94 HB2 -0.05 -0.14 0.08 -0.04 1.64 1.49 1xoaA17 LEU 94 HB3 -0.09 0.26 -0.22 -0.04 1.64 1.55 1xoaA17 LEU 94 HG -0.07 0.07 -0.29 -0.04 1.64 1.32 1xoaA17 LEU 94 HD13 -0.19 -0.00 -0.26 -0.04 0.93 0.44 1xoaA17 LEU 94 HD23 -0.12 0.03 -0.16 -0.04 0.89 0.61 1xoaA17 SER 95 H -0.02 0.12 0.12 -0.55 8.46 8.14 1xoaA17 SER 95 HA -0.01 0.19 0.56 -0.75 4.49 4.47 1xoaA17 SER 95 HB2 0.00 -0.00 0.15 -0.04 3.95 4.06 1xoaA17 SER 95 HB3 -0.00 0.13 0.12 -0.04 3.93 4.14 1xoaA17 LYS 96 H 0.00 0.20 0.18 -0.55 8.42 8.24 1xoaA17 LYS 96 HA 0.01 0.14 0.42 -0.75 4.32 4.13 1xoaA17 LYS 96 HB2 0.01 0.05 0.16 -0.04 1.87 2.04 1xoaA17 LYS 96 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1xoaA17 LYS 96 HG2 0.04 0.01 -0.15 -0.04 1.46 1.32 1xoaA17 LYS 96 HG3 0.03 0.04 0.05 -0.04 1.46 1.54 1xoaA17 LYS 96 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1xoaA17 LYS 96 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1xoaA17 LYS 96 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 1xoaA17 LYS 96 HE3 0.05 0.01 -0.04 -0.04 2.99 2.96 1xoaA17 GLY 97 H 0.02 0.07 -0.11 -0.55 8.43 7.86 1xoaA17 GLY 97 HA2 0.04 0.13 0.35 -0.51 4.01 4.02 1xoaA17 GLY 97 HA3 0.03 0.08 0.27 -0.51 4.01 3.87 1xoaA17 GLN 98 H 0.02 -0.00 -0.21 -0.55 8.47 7.73 1xoaA17 GLN 98 HA 0.04 0.08 0.37 -0.75 4.36 4.10 1xoaA17 GLN 98 HB2 -0.00 -0.15 0.12 -0.04 2.15 2.07 1xoaA17 GLN 98 HB3 -0.00 0.10 -0.01 -0.04 2.02 2.07 1xoaA17 GLN 98 HG2 0.00 0.05 0.04 -0.04 2.40 2.45 1xoaA17 GLN 98 HG3 0.02 0.07 0.03 -0.04 2.39 2.47 1xoaA17 GLN 98 HE21 0.03 0.07 -0.16 -0.04 6.97 6.86 1xoaA17 GLN 98 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 1xoaA17 LEU 99 H 0.01 0.53 -0.35 -0.55 8.37 8.01 1xoaA17 LEU 99 HA 0.01 0.03 0.38 -0.75 4.35 4.02 1xoaA17 LEU 99 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.52 1xoaA17 LEU 99 HB3 -0.00 0.07 0.11 -0.04 1.64 1.78 1xoaA17 LEU 99 HG -0.04 0.02 -0.20 -0.04 1.64 1.37 1xoaA17 LEU 99 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1xoaA17 LEU 99 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1xoaA17 LYS 100 H 0.06 0.66 -0.05 -0.55 8.42 8.53 1xoaA17 LYS 100 HA 0.13 0.02 0.37 -0.75 4.32 4.09 1xoaA17 LYS 100 HB2 0.10 0.07 0.17 -0.04 1.87 2.17 1xoaA17 LYS 100 HB3 0.17 -0.01 -0.00 -0.04 1.79 1.91 1xoaA17 LYS 100 HG2 0.30 -0.01 0.01 -0.04 1.46 1.72 1xoaA17 LYS 100 HG3 0.11 0.13 0.03 -0.04 1.46 1.68 1xoaA17 LYS 100 HD2 0.09 -0.06 -0.07 -0.04 1.69 1.61 1xoaA17 LYS 100 HD3 0.08 -0.02 -0.04 -0.04 1.68 1.66 1xoaA17 LYS 100 HE2 0.17 0.01 -0.03 -0.04 2.99 3.10 1xoaA17 LYS 100 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1xoaA17 GLU 101 H 0.09 0.60 -0.13 -0.55 8.60 8.61 1xoaA17 GLU 101 HA 0.07 0.01 0.39 -0.75 4.29 4.01 1xoaA17 GLU 101 HB2 0.08 0.07 0.15 -0.04 2.09 2.35 1xoaA17 GLU 101 HB3 0.06 -0.01 -0.00 -0.04 1.99 2.00 1xoaA17 GLU 101 HG2 0.05 -0.01 0.00 -0.04 2.34 2.34 1xoaA17 GLU 101 HG3 0.05 0.10 0.02 -0.04 2.34 2.47 1xoaA17 PHE 102 H 0.20 0.67 -0.09 -0.55 8.34 8.56 1xoaA17 PHE 102 HA -0.00 -0.00 0.35 -0.75 4.62 4.21 1xoaA17 PHE 102 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.15 1xoaA17 PHE 102 HB3 -0.02 0.10 0.18 -0.04 3.06 3.28 1xoaA17 PHE 102 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 1xoaA17 PHE 102 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.18 1xoaA17 PHE 102 HZ -0.03 -0.04 -0.20 -0.04 7.32 7.01 1xoaA17 LEU 103 H 0.18 0.71 -0.11 -0.55 8.37 8.60 1xoaA17 LEU 103 HA -0.11 -0.02 0.35 -0.75 4.35 3.82 1xoaA17 LEU 103 HB2 -0.10 0.10 0.15 -0.04 1.64 1.74 1xoaA17 LEU 103 HB3 -0.25 -0.02 -0.04 -0.04 1.64 1.29 1xoaA17 LEU 103 HG 0.10 0.09 0.01 -0.04 1.64 1.80 1xoaA17 LEU 103 HD13 -0.49 -0.03 -0.16 -0.04 0.93 0.22 1xoaA17 LEU 103 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1xoaA17 ASP 104 H 0.09 0.71 -0.07 -0.55 8.40 8.58 1xoaA17 ASP 104 HA 0.09 -0.01 0.37 -0.75 4.63 4.33 1xoaA17 ASP 104 HB2 0.12 -0.01 0.10 -0.04 2.71 2.88 1xoaA17 ASP 104 HB3 0.06 0.07 0.18 -0.04 2.70 2.97 1xoaA17 ALA 105 H -0.01 0.69 -0.09 -0.55 8.40 8.44 1xoaA17 ALA 105 HA -0.03 -0.03 0.34 -0.75 4.34 3.87 1xoaA17 ALA 105 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1xoaA17 ASN 106 H -0.22 0.53 -0.22 -0.55 8.53 8.07 1xoaA17 ASN 106 HA -0.17 0.04 0.48 -0.75 4.76 4.35 1xoaA17 ASN 106 HB2 -0.38 0.06 0.11 -0.04 2.88 2.63 1xoaA17 ASN 106 HB3 -0.23 -0.05 -0.07 -0.04 2.79 2.39 1xoaA17 ASN 106 HD21 -1.09 0.57 0.02 -0.04 7.03 6.49 1xoaA17 ASN 106 HD22 -1.32 -0.12 -0.08 -0.04 7.74 6.17 1xoaA17 LEU 107 H -0.08 0.70 0.05 -0.55 8.37 8.49 1xoaA17 LEU 107 HA -0.03 -0.02 0.42 -0.75 4.35 3.97 1xoaA17 LEU 107 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 1xoaA17 LEU 107 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 1xoaA17 LEU 107 HG -0.03 0.03 0.04 -0.04 1.64 1.63 1xoaA17 LEU 107 HD13 0.13 -0.04 -0.16 -0.04 0.93 0.82 1xoaA17 LEU 107 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1xoaA17 ALA 108 H -0.02 0.64 -0.16 -0.55 8.40 8.31 1xoaA17 ALA 108 HA -0.01 0.00 0.14 -0.75 4.34 3.72 1xoaA17 ALA 108 HB3 -0.02 0.07 -0.11 -0.04 1.41 1.31