============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 12 0.900 10.162 -22.228 -2.137 -99.200 -91.000 TYR 14 0.840 17.846 -25.160 7.368 -99.200 -91.000 TYR 20 0.840 19.313 -10.671 12.798 -99.200 -91.000 PHE 41 1.000 13.880 -9.750 3.221 -99.200 -91.000 PHE 45 1.000 24.748 -14.434 1.933 -99.200 -91.000 PHE 48 1.000 29.859 -10.922 14.492 -99.200 -91.000 TYR 54 0.840 26.392 -1.510 8.851 -99.200 -91.000 TYR 59 0.840 22.723 -6.947 -3.971 -99.200 -91.000 TYR 63 0.840 11.050 2.492 -12.795 -99.200 -91.000 TYR 68 0.840 21.061 4.075 -15.477 -99.200 -91.000 HIS 82 0.900 17.223 -2.211 20.121 -99.200 -91.000 HIS 84 0.900 21.492 -9.386 24.292 -99.200 -91.000 TYR 106 0.840 5.075 -7.341 8.262 -99.200 -91.000 PHE 107 1.000 5.185 0.850 5.462 -99.200 -91.000 TYR 112 0.840 9.305 -0.213 16.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1hA8 MET 1 HA 0.02 -0.06 0.19 -0.75 4.52 3.91 1j1hA8 MET 1 HB2 0.01 -0.07 0.05 -0.04 2.15 2.11 1j1hA8 MET 1 HB3 0.02 -0.03 -0.04 -0.04 2.03 1.94 1j1hA8 MET 1 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 1j1hA8 MET 1 HG3 0.01 0.01 0.05 -0.04 2.56 2.59 1j1hA8 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1j1hA8 ALA 2 H 0.01 0.07 0.09 -0.55 8.40 8.02 1j1hA8 ALA 2 HA 0.01 -0.05 0.39 -0.75 4.34 3.93 1j1hA8 ALA 2 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 1j1hA8 PRO 3 HA -0.05 0.10 0.52 -0.51 4.44 4.50 1j1hA8 PRO 3 HB2 -0.31 0.13 0.10 -0.04 2.28 2.16 1j1hA8 PRO 3 HB3 -0.21 -0.03 0.17 -0.04 2.02 1.90 1j1hA8 PRO 3 HG2 -0.01 0.07 -0.01 -0.04 2.03 2.03 1j1hA8 PRO 3 HG3 -0.01 -0.03 0.09 -0.04 2.03 2.04 1j1hA8 PRO 3 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 1j1hA8 PRO 3 HD3 0.01 0.12 0.21 -0.04 3.65 3.95 1j1hA8 VAL 4 H -0.06 -0.03 0.16 -0.55 8.24 7.77 1j1hA8 VAL 4 HA -0.01 0.21 0.54 -0.75 4.13 4.12 1j1hA8 VAL 4 HB 0.08 -0.15 -0.02 -0.04 2.12 2.00 1j1hA8 VAL 4 HG13 0.01 -0.05 -0.12 -0.04 0.97 0.76 1j1hA8 VAL 4 HG23 0.07 -0.06 -0.23 -0.04 0.95 0.69 1j1hA8 LEU 5 H 0.01 0.29 0.27 -0.55 8.37 8.39 1j1hA8 LEU 5 HA 0.05 -0.06 0.50 -0.75 4.35 4.09 1j1hA8 LEU 5 HB2 0.41 0.08 0.18 -0.04 1.64 2.27 1j1hA8 LEU 5 HB3 -0.21 -0.06 0.02 -0.04 1.64 1.35 1j1hA8 LEU 5 HG 0.05 0.06 -0.85 -0.04 1.64 0.86 1j1hA8 LEU 5 HD13 -0.13 -0.04 -0.21 -0.04 0.93 0.51 1j1hA8 LEU 5 HD23 -0.06 0.07 -0.08 -0.04 0.89 0.77 1j1hA8 GLU 6 H 0.32 0.19 0.27 -0.55 8.60 8.83 1j1hA8 GLU 6 HA 0.15 0.17 0.83 -0.75 4.29 4.68 1j1hA8 GLU 6 HB2 0.08 -0.03 0.03 -0.04 2.09 2.14 1j1hA8 GLU 6 HB3 0.09 0.12 -0.15 -0.04 1.99 2.01 1j1hA8 GLU 6 HG2 0.07 0.06 0.00 -0.04 2.34 2.44 1j1hA8 GLU 6 HG3 0.15 -0.07 0.19 -0.04 2.34 2.57 1j1hA8 ASN 7 H -0.01 0.16 0.09 -0.55 8.53 8.23 1j1hA8 ASN 7 HA -0.07 0.24 0.98 -0.75 4.76 5.15 1j1hA8 ASN 7 HB2 -0.29 -0.12 -0.10 -0.04 2.88 2.33 1j1hA8 ASN 7 HB3 -0.32 0.00 -0.73 -0.04 2.79 1.71 1j1hA8 ASN 7 HD21 -0.03 0.05 0.15 -0.04 7.03 7.16 1j1hA8 ASN 7 HD22 -0.02 0.03 0.09 -0.04 7.74 7.80 1j1hA8 ARG 8 H 0.08 0.42 0.22 -0.55 8.46 8.64 1j1hA8 ARG 8 HA 0.06 0.12 0.52 -0.75 4.34 4.29 1j1hA8 ARG 8 HB2 0.02 0.04 0.09 -0.04 1.90 2.01 1j1hA8 ARG 8 HB3 0.03 0.18 0.23 -0.04 1.80 2.20 1j1hA8 ARG 8 HG2 -0.02 -0.08 -0.16 -0.04 1.67 1.37 1j1hA8 ARG 8 HG3 -0.14 0.04 -0.02 -0.04 1.67 1.51 1j1hA8 ARG 8 HD2 -0.03 0.10 0.01 -0.04 3.22 3.25 1j1hA8 ARG 8 HD3 -0.03 -0.08 -0.32 -0.04 3.22 2.74 1j1hA8 ARG 9 H 0.02 0.21 0.00 -0.55 8.46 8.14 1j1hA8 ARG 9 HA 0.04 0.13 0.39 -0.75 4.34 4.14 1j1hA8 ARG 9 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 1j1hA8 ARG 9 HB3 -0.02 0.04 -0.09 -0.04 1.80 1.69 1j1hA8 ARG 9 HG2 0.01 0.07 0.09 -0.04 1.67 1.80 1j1hA8 ARG 9 HG3 -0.04 -0.15 0.08 -0.04 1.67 1.52 1j1hA8 ARG 9 HD2 0.01 0.02 -0.18 -0.04 3.22 3.03 1j1hA8 ARG 9 HD3 0.02 0.07 -0.04 -0.04 3.22 3.23 1j1hA8 ALA 10 H -0.01 0.08 -0.31 -0.55 8.40 7.61 1j1hA8 ALA 10 HA 0.06 0.16 0.84 -0.75 4.34 4.64 1j1hA8 ALA 10 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 1j1hA8 ARG 11 H 0.01 0.14 -0.03 -0.55 8.46 8.04 1j1hA8 ARG 11 HA -0.01 0.08 0.42 -0.75 4.34 4.08 1j1hA8 ARG 11 HB2 0.01 0.05 0.19 -0.04 1.90 2.11 1j1hA8 ARG 11 HB3 0.04 0.04 -0.04 -0.04 1.80 1.80 1j1hA8 ARG 11 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 1j1hA8 ARG 11 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 1j1hA8 ARG 11 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1j1hA8 ARG 11 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21 1j1hA8 HIS 12 H 0.11 0.12 -0.38 -0.55 8.41 7.71 1j1hA8 HIS 12 HA -0.00 0.12 0.71 -0.75 4.63 4.70 1j1hA8 HIS 12 HB2 0.01 -0.12 0.10 -0.04 3.26 3.21 1j1hA8 HIS 12 HB3 0.01 0.04 0.02 -0.04 3.20 3.22 1j1hA8 HIS 12 HD2 0.01 0.01 -0.24 -0.04 6.97 6.71 1j1hA8 HIS 12 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 1j1hA8 ASP 13 H 0.13 0.08 -0.24 -0.55 8.40 7.82 1j1hA8 ASP 13 HA 0.11 0.17 0.96 -0.75 4.63 5.12 1j1hA8 ASP 13 HB2 0.12 -0.15 0.10 -0.04 2.71 2.74 1j1hA8 ASP 13 HB3 0.11 -0.01 0.06 -0.04 2.70 2.82 1j1hA8 TYR 14 H 0.10 0.26 0.40 -0.55 8.29 8.51 1j1hA8 TYR 14 HA -0.01 0.18 0.84 -0.75 4.56 4.82 1j1hA8 TYR 14 HB2 -0.00 0.03 -0.38 -0.04 3.06 2.67 1j1hA8 TYR 14 HB3 -0.02 -0.11 -0.14 -0.04 2.98 2.67 1j1hA8 TYR 14 HD2 -0.01 0.01 -0.28 -0.04 7.15 6.83 1j1hA8 TYR 14 HE2 -0.01 0.06 0.21 -0.04 6.85 7.07 1j1hA8 GLU 15 H -1.22 0.16 0.13 -0.55 8.60 7.12 1j1hA8 GLU 15 HA -0.08 0.08 0.56 -0.75 4.29 4.10 1j1hA8 GLU 15 HB2 -0.22 0.03 0.06 -0.04 2.09 1.92 1j1hA8 GLU 15 HB3 -0.45 -0.02 0.17 -0.04 1.99 1.65 1j1hA8 GLU 15 HG2 -0.08 -0.01 -0.07 -0.04 2.34 2.14 1j1hA8 GLU 15 HG3 -0.01 0.02 -0.51 -0.04 2.34 1.80 1j1hA8 ILE 16 H 0.03 0.12 0.11 -0.55 8.25 7.96 1j1hA8 ILE 16 HA 0.15 0.13 0.57 -0.75 4.18 4.27 1j1hA8 ILE 16 HB -0.00 -0.02 0.12 -0.04 1.89 1.94 1j1hA8 ILE 16 HG12 0.06 0.09 -0.17 -0.04 1.49 1.43 1j1hA8 ILE 16 HG13 -0.03 -0.11 -0.05 -0.04 1.21 0.98 1j1hA8 ILE 16 HG23 -0.04 -0.04 -0.12 -0.04 0.93 0.69 1j1hA8 ILE 16 HD13 0.04 0.06 -0.76 -0.04 0.88 0.18 1j1hA8 LEU 17 H 0.08 0.41 0.42 -0.55 8.37 8.74 1j1hA8 LEU 17 HA 0.04 0.06 0.50 -0.75 4.35 4.19 1j1hA8 LEU 17 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 1j1hA8 LEU 17 HB3 0.04 -0.02 0.19 -0.04 1.64 1.81 1j1hA8 LEU 17 HG -0.01 0.02 -0.31 -0.04 1.64 1.29 1j1hA8 LEU 17 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1j1hA8 LEU 17 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 1j1hA8 GLU 18 H -0.02 0.23 0.17 -0.55 8.60 8.42 1j1hA8 GLU 18 HA -0.02 0.23 0.91 -0.75 4.29 4.66 1j1hA8 GLU 18 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.98 1j1hA8 GLU 18 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 1j1hA8 GLU 18 HG2 -0.02 0.12 0.22 -0.04 2.34 2.62 1j1hA8 GLU 18 HG3 -0.01 -0.11 0.17 -0.04 2.34 2.34 1j1hA8 THR 19 H -0.02 0.21 0.16 -0.55 8.28 8.08 1j1hA8 THR 19 HA -0.11 0.25 1.01 -0.75 4.39 4.78 1j1hA8 THR 19 HB -0.03 -0.00 -0.03 -0.04 4.32 4.21 1j1hA8 THR 19 HG23 -0.04 0.02 -0.28 -0.04 1.22 0.88 1j1hA8 TYR 20 H -0.12 0.42 0.29 -0.55 8.29 8.33 1j1hA8 TYR 20 HA -0.05 0.18 0.80 -0.75 4.56 4.73 1j1hA8 TYR 20 HB2 -0.04 0.05 0.02 -0.04 3.06 3.04 1j1hA8 TYR 20 HB3 -0.03 -0.03 -0.23 -0.04 2.98 2.65 1j1hA8 TYR 20 HD2 -0.02 0.02 -0.47 -0.04 7.15 6.64 1j1hA8 TYR 20 HE2 0.02 -0.00 -0.26 -0.04 6.85 6.57 1j1hA8 GLU 21 H 0.07 0.18 0.14 -0.55 8.60 8.45 1j1hA8 GLU 21 HA 0.09 0.26 1.07 -0.75 4.29 4.96 1j1hA8 GLU 21 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 1j1hA8 GLU 21 HB3 -0.06 -0.00 0.10 -0.04 1.99 1.98 1j1hA8 GLU 21 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1j1hA8 GLU 21 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 1j1hA8 ALA 22 H 0.06 0.63 0.26 -0.55 8.40 8.81 1j1hA8 ALA 22 HA -0.15 0.14 0.86 -0.75 4.34 4.43 1j1hA8 ALA 22 HB3 -0.04 -0.02 -0.19 -0.04 1.41 1.12 1j1hA8 GLY 23 H -0.09 0.59 0.18 -0.55 8.43 8.56 1j1hA8 GLY 23 HA2 -0.19 0.23 1.02 -0.51 4.01 4.56 1j1hA8 GLY 23 HA3 -0.22 0.00 0.40 -0.51 4.01 3.68 1j1hA8 ILE 24 H -0.06 0.57 0.21 -0.55 8.25 8.42 1j1hA8 ILE 24 HA -0.02 0.01 0.95 -0.75 4.18 4.37 1j1hA8 ILE 24 HB 0.05 0.05 0.11 -0.04 1.89 2.06 1j1hA8 ILE 24 HG12 0.08 0.03 -0.10 -0.04 1.49 1.46 1j1hA8 ILE 24 HG13 0.04 -0.00 -0.03 -0.04 1.21 1.18 1j1hA8 ILE 24 HG23 0.04 0.06 -0.15 -0.04 0.93 0.85 1j1hA8 ILE 24 HD13 -0.00 0.04 -0.42 -0.04 0.88 0.46 1j1hA8 ALA 25 H -0.01 0.12 0.20 -0.55 8.40 8.17 1j1hA8 ALA 25 HA 0.04 0.13 0.43 -0.75 4.34 4.18 1j1hA8 ALA 25 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1j1hA8 LEU 26 H 0.08 0.10 0.16 -0.55 8.37 8.16 1j1hA8 LEU 26 HA 0.05 0.13 0.86 -0.75 4.35 4.64 1j1hA8 LEU 26 HB2 0.11 0.03 0.05 -0.04 1.64 1.78 1j1hA8 LEU 26 HB3 0.07 -0.14 -0.18 -0.04 1.64 1.35 1j1hA8 LEU 26 HG 0.25 0.04 -0.15 -0.04 1.64 1.74 1j1hA8 LEU 26 HD13 0.09 0.08 -0.29 -0.04 0.93 0.77 1j1hA8 LEU 26 HD23 0.13 0.00 -0.23 -0.04 0.89 0.75 1j1hA8 LYS 27 H 0.03 0.07 0.11 -0.55 8.42 8.08 1j1hA8 LYS 27 HA 0.03 0.21 0.50 -0.75 4.32 4.31 1j1hA8 LYS 27 HB2 0.02 0.11 0.12 -0.04 1.87 2.07 1j1hA8 LYS 27 HB3 0.01 -0.15 0.10 -0.04 1.79 1.70 1j1hA8 LYS 27 HG2 0.01 -0.08 0.21 -0.04 1.46 1.57 1j1hA8 LYS 27 HG3 0.01 0.11 0.07 -0.04 1.46 1.62 1j1hA8 LYS 27 HD2 0.01 0.11 0.05 -0.04 1.69 1.82 1j1hA8 LYS 27 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 1j1hA8 LYS 27 HE2 0.01 -0.35 0.17 -0.04 2.99 2.77 1j1hA8 LYS 27 HE3 0.01 0.09 0.14 -0.04 2.99 3.18 1j1hA8 GLY 28 H 0.02 0.18 0.16 -0.55 8.43 8.25 1j1hA8 GLY 28 HA2 0.03 0.18 0.44 -0.51 4.01 4.15 1j1hA8 GLY 28 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1j1hA8 THR 29 H 0.00 0.12 -0.06 -0.55 8.28 7.80 1j1hA8 THR 29 HA -0.02 0.20 0.70 -0.75 4.39 4.52 1j1hA8 THR 29 HB -0.03 0.03 0.10 -0.04 4.32 4.39 1j1hA8 THR 29 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 1j1hA8 GLU 30 H -0.00 0.07 -0.56 -0.55 8.60 7.56 1j1hA8 GLU 30 HA -0.03 0.09 0.31 -0.75 4.29 3.90 1j1hA8 GLU 30 HB2 0.02 0.11 0.08 -0.04 2.09 2.27 1j1hA8 GLU 30 HB3 0.01 0.14 -0.01 -0.04 1.99 2.08 1j1hA8 GLU 30 HG2 -0.01 0.10 -0.03 -0.04 2.34 2.36 1j1hA8 GLU 30 HG3 0.01 -0.05 0.06 -0.04 2.34 2.31 1j1hA8 VAL 31 H 0.00 0.27 -0.64 -0.55 8.24 7.32 1j1hA8 VAL 31 HA -0.17 0.09 0.42 -0.75 4.13 3.72 1j1hA8 VAL 31 HB 0.09 0.15 0.04 -0.04 2.12 2.36 1j1hA8 VAL 31 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.87 1j1hA8 VAL 31 HG23 0.41 -0.05 -0.31 -0.04 0.95 0.96 1j1hA8 LYS 32 H -0.08 0.17 -0.23 -0.55 8.42 7.73 1j1hA8 LYS 32 HA -0.16 0.12 0.47 -0.75 4.32 3.99 1j1hA8 LYS 32 HB2 -0.06 -0.01 0.16 -0.04 1.87 1.92 1j1hA8 LYS 32 HB3 -0.07 0.06 -0.07 -0.04 1.79 1.67 1j1hA8 LYS 32 HG2 -0.04 0.05 0.01 -0.04 1.46 1.44 1j1hA8 LYS 32 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1j1hA8 LYS 32 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1j1hA8 LYS 32 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1j1hA8 LYS 32 HE2 -0.01 -0.05 0.10 -0.04 2.99 2.98 1j1hA8 LYS 32 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.89 1j1hA8 SER 33 H -0.10 0.50 -0.06 -0.55 8.46 8.25 1j1hA8 SER 33 HA -0.09 0.17 0.28 -0.75 4.49 4.09 1j1hA8 SER 33 HB2 -0.07 -0.05 -0.05 -0.04 3.95 3.74 1j1hA8 SER 33 HB3 -0.06 0.03 -0.09 -0.04 3.93 3.77 1j1hA8 LEU 34 H -0.19 0.37 -0.46 -0.55 8.37 7.54 1j1hA8 LEU 34 HA -0.11 -0.00 0.37 -0.75 4.35 3.85 1j1hA8 LEU 34 HB2 -0.09 0.09 0.10 -0.04 1.64 1.70 1j1hA8 LEU 34 HB3 -0.38 -0.04 0.10 -0.04 1.64 1.28 1j1hA8 LEU 34 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 1j1hA8 LEU 34 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1j1hA8 LEU 34 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.88 1j1hA8 ARG 35 H -0.63 0.44 -0.33 -0.55 8.46 7.38 1j1hA8 ARG 35 HA -0.32 -0.01 0.40 -0.75 4.34 3.66 1j1hA8 ARG 35 HB2 -1.29 -0.09 0.11 -0.04 1.90 0.59 1j1hA8 ARG 35 HB3 -0.38 0.09 0.13 -0.04 1.80 1.60 1j1hA8 ARG 35 HG2 -0.06 0.09 0.05 -0.04 1.67 1.70 1j1hA8 ARG 35 HG3 0.16 -0.06 0.06 -0.04 1.67 1.79 1j1hA8 ARG 35 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1j1hA8 ARG 35 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 1j1hA8 ALA 36 H -0.21 -0.04 -1.03 -0.55 8.40 6.57 1j1hA8 ALA 36 HA -0.07 0.14 0.72 -0.75 4.34 4.37 1j1hA8 ALA 36 HB3 -0.09 -0.04 0.06 -0.04 1.41 1.30 1j1hA8 GLY 37 H -0.10 0.31 -0.53 -0.55 8.43 7.57 1j1hA8 GLY 37 HA2 -0.04 0.07 0.93 -0.51 4.01 4.46 1j1hA8 GLY 37 HA3 -0.06 -0.13 0.24 -0.51 4.01 3.55 1j1hA8 LYS 38 H -0.03 0.23 0.03 -0.55 8.42 8.10 1j1hA8 LYS 38 HA -0.03 0.12 0.98 -0.75 4.32 4.63 1j1hA8 LYS 38 HB2 -0.00 0.11 0.15 -0.04 1.87 2.09 1j1hA8 LYS 38 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.75 1j1hA8 LYS 38 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 1j1hA8 LYS 38 HG3 -0.01 0.08 -0.00 -0.04 1.46 1.49 1j1hA8 LYS 38 HD2 -0.00 0.05 -0.12 -0.04 1.69 1.58 1j1hA8 LYS 38 HD3 0.00 0.05 -0.07 -0.04 1.68 1.62 1j1hA8 LYS 38 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1j1hA8 LYS 38 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1j1hA8 VAL 39 H -0.10 0.16 0.17 -0.55 8.24 7.91 1j1hA8 VAL 39 HA -0.08 0.24 1.10 -0.75 4.13 4.63 1j1hA8 VAL 39 HB -0.18 -0.06 -0.20 -0.04 2.12 1.63 1j1hA8 VAL 39 HG13 -0.70 -0.02 -0.26 -0.04 0.97 -0.05 1j1hA8 VAL 39 HG23 -0.18 -0.04 -0.52 -0.04 0.95 0.16 1j1hA8 ASP 40 H -0.08 0.46 0.24 -0.55 8.40 8.48 1j1hA8 ASP 40 HA -0.05 0.10 0.73 -0.75 4.63 4.66 1j1hA8 ASP 40 HB2 -0.07 -0.02 0.26 -0.04 2.71 2.84 1j1hA8 ASP 40 HB3 -0.04 0.03 0.01 -0.04 2.70 2.65 1j1hA8 PHE 41 H 0.05 0.23 0.25 -0.55 8.34 8.32 1j1hA8 PHE 41 HA -0.04 0.08 0.82 -0.75 4.62 4.73 1j1hA8 PHE 41 HB2 -0.01 0.21 0.50 -0.04 3.15 3.81 1j1hA8 PHE 41 HB3 -0.02 -0.29 0.36 -0.04 3.06 3.08 1j1hA8 PHE 41 HD2 -0.01 -0.09 0.03 -0.04 7.28 7.18 1j1hA8 PHE 41 HE2 0.03 -0.10 -0.15 -0.04 7.38 7.12 1j1hA8 PHE 41 HZ 0.05 -0.08 -0.43 -0.04 7.32 6.82 1j1hA8 THR 42 H 0.08 0.23 0.12 -0.55 8.28 8.16 1j1hA8 THR 42 HA -0.07 -0.05 0.33 -0.75 4.39 3.85 1j1hA8 THR 42 HB 0.01 0.00 0.58 -0.04 4.32 4.87 1j1hA8 THR 42 HG23 -0.02 -0.05 -0.51 -0.04 1.22 0.60 1j1hA8 GLY 43 H -0.15 0.15 0.13 -0.55 8.43 8.01 1j1hA8 GLY 43 HA2 -0.11 0.02 0.34 -0.51 4.01 3.74 1j1hA8 GLY 43 HA3 -0.08 0.08 0.36 -0.51 4.01 3.86 1j1hA8 SER 44 H -0.44 -0.14 -0.65 -0.55 8.46 6.68 1j1hA8 SER 44 HA -0.20 0.22 0.67 -0.75 4.49 4.43 1j1hA8 SER 44 HB2 -0.08 -0.26 -0.02 -0.04 3.95 3.54 1j1hA8 SER 44 HB3 -0.04 -0.07 -0.09 -0.04 3.93 3.70 1j1hA8 PHE 45 H 0.08 -0.05 0.26 -0.55 8.34 8.07 1j1hA8 PHE 45 HA 0.05 0.47 0.91 -0.75 4.62 5.29 1j1hA8 PHE 45 HB2 0.04 -0.09 0.00 -0.04 3.15 3.06 1j1hA8 PHE 45 HB3 0.05 0.07 0.10 -0.04 3.06 3.25 1j1hA8 PHE 45 HD2 -0.00 -0.04 -0.05 -0.04 7.28 7.14 1j1hA8 PHE 45 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 1j1hA8 PHE 45 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 1j1hA8 ALA 46 H 0.25 0.35 0.15 -0.55 8.40 8.60 1j1hA8 ALA 46 HA 0.22 0.18 1.00 -0.75 4.34 4.98 1j1hA8 ALA 46 HB3 0.24 -0.00 -0.17 -0.04 1.41 1.44 1j1hA8 ARG 47 H 0.23 0.30 0.20 -0.55 8.46 8.64 1j1hA8 ARG 47 HA 0.21 0.21 0.96 -0.75 4.34 4.97 1j1hA8 ARG 47 HB2 0.13 0.07 0.03 -0.04 1.90 2.09 1j1hA8 ARG 47 HB3 0.19 0.01 0.07 -0.04 1.80 2.04 1j1hA8 ARG 47 HG2 0.41 -0.16 0.03 -0.04 1.67 1.90 1j1hA8 ARG 47 HG3 0.14 0.02 -0.46 -0.04 1.67 1.33 1j1hA8 ARG 47 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1j1hA8 ARG 47 HD3 0.08 -0.00 -0.07 -0.04 3.22 3.19 1j1hA8 PHE 48 H 0.34 0.25 0.10 -0.55 8.34 8.48 1j1hA8 PHE 48 HA 0.07 0.13 0.91 -0.75 4.62 4.98 1j1hA8 PHE 48 HB2 0.08 0.04 -0.07 -0.04 3.15 3.16 1j1hA8 PHE 48 HB3 0.09 0.04 0.00 -0.04 3.06 3.15 1j1hA8 PHE 48 HD2 0.05 -0.04 -0.03 -0.04 7.28 7.21 1j1hA8 PHE 48 HE2 0.04 0.03 -0.02 -0.04 7.38 7.39 1j1hA8 PHE 48 HZ 0.03 0.05 -0.03 -0.04 7.32 7.33 1j1hA8 GLU 49 H -0.03 0.38 0.10 -0.55 8.60 8.49 1j1hA8 GLU 49 HA -0.43 0.28 0.79 -0.75 4.29 4.17 1j1hA8 GLU 49 HB2 0.04 0.12 0.07 -0.04 2.09 2.27 1j1hA8 GLU 49 HB3 -0.03 -0.11 0.11 -0.04 1.99 1.93 1j1hA8 GLU 49 HG2 -0.06 0.02 0.06 -0.04 2.34 2.31 1j1hA8 GLU 49 HG3 -0.13 0.06 0.03 -0.04 2.34 2.26 1j1hA8 ASP 50 H -0.18 0.08 -0.43 -0.55 8.40 7.32 1j1hA8 ASP 50 HA 0.14 -0.03 0.22 -0.75 4.63 4.20 1j1hA8 ASP 50 HB2 -0.02 0.16 0.03 -0.04 2.71 2.83 1j1hA8 ASP 50 HB3 0.09 -0.01 0.11 -0.04 2.70 2.85 1j1hA8 GLY 51 H -0.01 -0.13 -0.40 -0.55 8.43 7.34 1j1hA8 GLY 51 HA2 -0.01 -0.03 0.40 -0.51 4.01 3.86 1j1hA8 GLY 51 HA3 -0.02 0.18 0.32 -0.51 4.01 3.98 1j1hA8 GLU 52 H -0.03 0.04 -0.04 -0.55 8.60 8.03 1j1hA8 GLU 52 HA -0.21 0.22 0.90 -0.75 4.29 4.44 1j1hA8 GLU 52 HB2 0.13 -0.03 0.05 -0.04 2.09 2.20 1j1hA8 GLU 52 HB3 -0.59 0.06 -0.03 -0.04 1.99 1.39 1j1hA8 GLU 52 HG2 -0.05 0.15 -0.27 -0.04 2.34 2.13 1j1hA8 GLU 52 HG3 0.01 -0.12 -0.39 -0.04 2.34 1.80 1j1hA8 LEU 53 H -0.27 0.28 0.07 -0.55 8.37 7.90 1j1hA8 LEU 53 HA 0.02 0.54 1.11 -0.75 4.35 5.27 1j1hA8 LEU 53 HB2 -0.07 -0.08 -0.06 -0.04 1.64 1.38 1j1hA8 LEU 53 HB3 -0.15 0.02 0.10 -0.04 1.64 1.57 1j1hA8 LEU 53 HG 0.14 0.10 -0.11 -0.04 1.64 1.72 1j1hA8 LEU 53 HD13 0.09 -0.02 -0.19 -0.04 0.93 0.78 1j1hA8 LEU 53 HD23 0.07 -0.03 -0.29 -0.04 0.89 0.60 1j1hA8 TYR 54 H 0.22 0.29 0.08 -0.55 8.29 8.33 1j1hA8 TYR 54 HA 0.05 -0.05 0.57 -0.75 4.56 4.38 1j1hA8 TYR 54 HB2 0.06 -0.05 -0.05 -0.04 3.06 2.98 1j1hA8 TYR 54 HB3 0.05 0.16 -0.36 -0.04 2.98 2.79 1j1hA8 TYR 54 HD2 0.03 0.15 -0.05 -0.04 7.15 7.24 1j1hA8 TYR 54 HE2 -0.00 0.02 -0.05 -0.04 6.85 6.78 1j1hA8 LEU 55 H 0.15 -0.30 0.26 -0.55 8.37 7.94 1j1hA8 LEU 55 HA 0.18 0.07 0.54 -0.75 4.35 4.38 1j1hA8 LEU 55 HB2 0.14 0.06 0.09 -0.04 1.64 1.88 1j1hA8 LEU 55 HB3 0.13 -0.05 0.12 -0.04 1.64 1.80 1j1hA8 LEU 55 HG 0.11 -0.42 0.21 -0.04 1.64 1.51 1j1hA8 LEU 55 HD13 0.12 0.09 -0.11 -0.04 0.93 0.99 1j1hA8 LEU 55 HD23 0.06 0.02 -0.12 -0.04 0.89 0.81 1j1hA8 GLU 56 H 0.19 0.46 0.59 -0.55 8.60 9.29 1j1hA8 GLU 56 HA 0.16 0.17 0.74 -0.75 4.29 4.61 1j1hA8 GLU 56 HB2 0.16 -0.04 -0.03 -0.04 2.09 2.14 1j1hA8 GLU 56 HB3 0.22 0.09 -0.07 -0.04 1.99 2.19 1j1hA8 GLU 56 HG2 0.22 -0.02 -0.20 -0.04 2.34 2.29 1j1hA8 GLU 56 HG3 0.14 0.03 -0.16 -0.04 2.34 2.31 1j1hA8 ASN 57 H 0.22 0.20 0.33 -0.55 8.53 8.73 1j1hA8 ASN 57 HA 0.23 0.24 0.63 -0.75 4.76 5.09 1j1hA8 ASN 57 HB2 0.37 -0.23 0.18 -0.04 2.88 3.17 1j1hA8 ASN 57 HB3 -0.03 0.33 0.34 -0.04 2.79 3.38 1j1hA8 ASN 57 HD21 -0.16 0.11 0.13 -0.04 7.03 7.06 1j1hA8 ASN 57 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 1j1hA8 LEU 58 H 0.14 -0.05 -0.53 -0.55 8.37 7.39 1j1hA8 LEU 58 HA -0.01 0.16 0.44 -0.75 4.35 4.18 1j1hA8 LEU 58 HB2 0.11 -0.19 0.03 -0.04 1.64 1.55 1j1hA8 LEU 58 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.58 1j1hA8 LEU 58 HG 0.13 -0.05 -0.02 -0.04 1.64 1.67 1j1hA8 LEU 58 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1j1hA8 LEU 58 HD23 -0.44 0.06 -0.14 -0.04 0.89 0.33 1j1hA8 TYR 59 H 0.07 0.28 0.34 -0.55 8.29 8.43 1j1hA8 TYR 59 HA -0.02 0.14 0.70 -0.75 4.56 4.63 1j1hA8 TYR 59 HB2 -0.03 -0.01 0.27 -0.04 3.06 3.25 1j1hA8 TYR 59 HB3 -0.02 -0.02 0.00 -0.04 2.98 2.90 1j1hA8 TYR 59 HD2 0.01 -0.06 -0.53 -0.04 7.15 6.52 1j1hA8 TYR 59 HE2 0.03 0.03 0.01 -0.04 6.85 6.88 1j1hA8 ILE 60 H 0.00 0.23 0.15 -0.55 8.25 8.08 1j1hA8 ILE 60 HA -0.04 0.14 0.71 -0.75 4.18 4.24 1j1hA8 ILE 60 HB -0.03 -0.16 0.19 -0.04 1.89 1.85 1j1hA8 ILE 60 HG12 -0.02 -0.06 -0.10 -0.04 1.49 1.26 1j1hA8 ILE 60 HG13 -0.04 0.06 -0.35 -0.04 1.21 0.84 1j1hA8 ILE 60 HG23 -0.04 0.02 -0.22 -0.04 0.93 0.65 1j1hA8 ILE 60 HD13 0.01 0.08 0.00 -0.04 0.88 0.93 1j1hA8 ALA 61 H -0.02 0.54 0.25 -0.55 8.40 8.63 1j1hA8 ALA 61 HA -0.02 0.11 0.94 -0.75 4.34 4.61 1j1hA8 ALA 61 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1j1hA8 PRO 62 HA 0.01 0.13 0.59 -0.51 4.44 4.66 1j1hA8 PRO 62 HB2 0.02 0.07 -0.00 -0.04 2.28 2.33 1j1hA8 PRO 62 HB3 -0.01 0.02 0.01 -0.04 2.02 1.99 1j1hA8 PRO 62 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1j1hA8 PRO 62 HG3 -0.02 0.11 -0.02 -0.04 2.03 2.06 1j1hA8 PRO 62 HD2 -0.02 0.02 0.25 -0.04 3.68 3.89 1j1hA8 PRO 62 HD3 -0.02 0.34 0.00 -0.04 3.65 3.92 1j1hA8 TYR 63 H 0.06 0.07 0.02 -0.55 8.29 7.90 1j1hA8 TYR 63 HA -0.02 0.19 0.47 -0.75 4.56 4.45 1j1hA8 TYR 63 HB2 -0.03 0.13 -0.20 -0.04 3.06 2.92 1j1hA8 TYR 63 HB3 -0.04 -0.05 0.02 -0.04 2.98 2.87 1j1hA8 TYR 63 HD2 -0.02 0.05 0.07 -0.04 7.15 7.20 1j1hA8 TYR 63 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 1j1hA8 GLU 64 H -0.04 0.12 -0.01 -0.55 8.60 8.12 1j1hA8 GLU 64 HA -0.18 0.11 0.81 -0.75 4.29 4.27 1j1hA8 GLU 64 HB2 -0.07 0.00 -0.01 -0.04 2.09 1.97 1j1hA8 GLU 64 HB3 -0.08 -0.03 0.00 -0.04 1.99 1.85 1j1hA8 GLU 64 HG2 -0.04 -0.07 0.10 -0.04 2.34 2.29 1j1hA8 GLU 64 HG3 -0.03 0.08 -0.18 -0.04 2.34 2.16 1j1hA8 LYS 65 H -0.08 0.00 0.13 -0.55 8.42 7.92 1j1hA8 LYS 65 HA -0.03 0.10 0.48 -0.75 4.32 4.11 1j1hA8 LYS 65 HB2 -0.19 -0.02 -0.51 -0.04 1.87 1.12 1j1hA8 LYS 65 HB3 -0.09 -0.03 -0.12 -0.04 1.79 1.51 1j1hA8 LYS 65 HG2 -0.04 -0.05 -0.03 -0.04 1.46 1.31 1j1hA8 LYS 65 HG3 -0.03 -0.01 0.14 -0.04 1.46 1.51 1j1hA8 LYS 65 HD2 -0.03 0.03 0.07 -0.04 1.69 1.71 1j1hA8 LYS 65 HD3 -0.09 -0.02 -0.22 -0.04 1.68 1.32 1j1hA8 LYS 65 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1j1hA8 LYS 65 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1j1hA8 GLY 66 H -0.02 -0.01 0.13 -0.55 8.43 7.98 1j1hA8 GLY 66 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 1j1hA8 GLY 66 HA3 0.07 0.02 0.34 -0.51 4.01 3.93 1j1hA8 SER 67 H -0.15 0.09 0.13 -0.55 8.46 7.99 1j1hA8 SER 67 HA -0.06 0.14 0.63 -0.75 4.49 4.45 1j1hA8 SER 67 HB2 -0.22 -0.01 0.12 -0.04 3.95 3.80 1j1hA8 SER 67 HB3 -0.10 0.04 0.09 -0.04 3.93 3.92 1j1hA8 TYR 68 H 0.03 0.29 0.20 -0.55 8.29 8.26 1j1hA8 TYR 68 HA -0.02 0.17 0.62 -0.75 4.56 4.58 1j1hA8 TYR 68 HB2 -0.04 0.06 -0.17 -0.04 3.06 2.87 1j1hA8 TYR 68 HB3 -0.03 -0.27 0.05 -0.04 2.98 2.69 1j1hA8 TYR 68 HD2 -0.04 -0.04 -0.26 -0.04 7.15 6.77 1j1hA8 TYR 68 HE2 -0.03 -0.04 -0.04 -0.04 6.85 6.70 1j1hA8 ALA 69 H 0.19 0.08 0.07 -0.55 8.40 8.19 1j1hA8 ALA 69 HA 0.04 0.13 0.47 -0.75 4.34 4.21 1j1hA8 ALA 69 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1j1hA8 ASN 70 H 0.05 -0.00 0.00 -0.55 8.53 8.04 1j1hA8 ASN 70 HA -0.02 0.10 0.35 -0.75 4.76 4.44 1j1hA8 ASN 70 HB2 0.01 0.23 -0.23 -0.04 2.88 2.85 1j1hA8 ASN 70 HB3 0.01 -0.05 0.12 -0.04 2.79 2.83 1j1hA8 ASN 70 HD21 0.00 -0.00 0.03 -0.04 7.03 7.01 1j1hA8 ASN 70 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1j1hA8 VAL 71 H -0.05 0.20 0.10 -0.55 8.24 7.93 1j1hA8 VAL 71 HA -0.11 0.20 0.95 -0.75 4.13 4.41 1j1hA8 VAL 71 HB -0.16 0.09 -0.08 -0.04 2.12 1.93 1j1hA8 VAL 71 HG13 -0.32 -0.02 -0.13 -0.04 0.97 0.46 1j1hA8 VAL 71 HG23 -0.08 -0.01 0.01 -0.04 0.95 0.83 1j1hA8 ASP 72 H -0.08 0.16 0.09 -0.55 8.40 8.03 1j1hA8 ASP 72 HA -0.06 0.15 0.66 -0.75 4.63 4.63 1j1hA8 ASP 72 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.74 1j1hA8 ASP 72 HB3 -0.03 0.03 -0.08 -0.04 2.70 2.57 1j1hA8 PRO 73 HA -0.04 0.05 0.48 -0.51 4.44 4.42 1j1hA8 PRO 73 HB2 -0.04 -0.10 0.18 -0.04 2.28 2.29 1j1hA8 PRO 73 HB3 -0.05 0.13 0.29 -0.04 2.02 2.34 1j1hA8 PRO 73 HG2 -0.05 -0.27 0.20 -0.04 2.03 1.87 1j1hA8 PRO 73 HG3 -0.09 0.12 0.20 -0.04 2.03 2.21 1j1hA8 PRO 73 HD2 -0.05 0.05 0.17 -0.04 3.68 3.81 1j1hA8 PRO 73 HD3 -0.08 0.44 0.38 -0.04 3.65 4.35 1j1hA8 ARG 74 H -0.03 0.03 -0.02 -0.55 8.46 7.89 1j1hA8 ARG 74 HA -0.02 0.16 0.47 -0.75 4.34 4.19 1j1hA8 ARG 74 HB2 -0.03 0.19 -0.11 -0.04 1.90 1.90 1j1hA8 ARG 74 HB3 -0.03 -0.09 -0.13 -0.04 1.80 1.51 1j1hA8 ARG 74 HG2 -0.02 -0.08 -0.14 -0.04 1.67 1.39 1j1hA8 ARG 74 HG3 -0.02 -0.01 -0.33 -0.04 1.67 1.27 1j1hA8 ARG 74 HD2 -0.04 -0.08 -0.12 -0.04 3.22 2.94 1j1hA8 ARG 74 HD3 -0.04 0.05 -0.15 -0.04 3.22 3.04 1j1hA8 ARG 75 H -0.01 0.14 0.07 -0.55 8.46 8.10 1j1hA8 ARG 75 HA 0.01 0.15 0.53 -0.75 4.34 4.28 1j1hA8 ARG 75 HB2 0.01 0.05 0.00 -0.04 1.90 1.92 1j1hA8 ARG 75 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 1j1hA8 ARG 75 HG2 0.05 -0.08 -0.19 -0.04 1.67 1.40 1j1hA8 ARG 75 HG3 0.04 -0.01 -0.14 -0.04 1.67 1.52 1j1hA8 ARG 75 HD2 0.03 0.04 -0.08 -0.04 3.22 3.17 1j1hA8 ARG 75 HD3 0.04 -0.06 -0.15 -0.04 3.22 3.01 1j1hA8 LYS 76 H -0.01 -0.02 -0.03 -0.55 8.42 7.81 1j1hA8 LYS 76 HA -0.02 0.02 0.39 -0.75 4.32 3.95 1j1hA8 LYS 76 HB2 -0.01 -0.04 -0.38 -0.04 1.87 1.40 1j1hA8 LYS 76 HB3 0.02 0.13 0.45 -0.04 1.79 2.35 1j1hA8 LYS 76 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 1j1hA8 LYS 76 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.41 1j1hA8 LYS 76 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1j1hA8 LYS 76 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 1j1hA8 LYS 76 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1j1hA8 LYS 76 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1j1hA8 ARG 77 H 0.06 0.49 -0.24 -0.55 8.46 8.22 1j1hA8 ARG 77 HA 0.11 -0.04 0.43 -0.75 4.34 4.08 1j1hA8 ARG 77 HB2 0.15 -0.05 0.04 -0.04 1.90 1.99 1j1hA8 ARG 77 HB3 0.08 0.35 0.30 -0.04 1.80 2.50 1j1hA8 ARG 77 HG2 0.05 -0.10 -0.11 -0.04 1.67 1.48 1j1hA8 ARG 77 HG3 0.03 -0.07 0.01 -0.04 1.67 1.60 1j1hA8 ARG 77 HD2 0.02 0.20 -0.10 -0.04 3.22 3.30 1j1hA8 ARG 77 HD3 -0.01 -0.06 -0.11 -0.04 3.22 3.00 1j1hA8 LYS 78 H 0.12 -0.06 0.19 -0.55 8.42 8.11 1j1hA8 LYS 78 HA 0.11 0.04 0.32 -0.75 4.32 4.04 1j1hA8 LYS 78 HB2 0.13 0.08 -0.57 -0.04 1.87 1.47 1j1hA8 LYS 78 HB3 0.05 -0.05 0.15 -0.04 1.79 1.90 1j1hA8 LYS 78 HG2 0.07 -0.09 0.09 -0.04 1.46 1.50 1j1hA8 LYS 78 HG3 0.33 0.12 0.18 -0.04 1.46 2.05 1j1hA8 LYS 78 HD2 0.10 0.02 0.03 -0.04 1.69 1.79 1j1hA8 LYS 78 HD3 0.01 -0.05 0.05 -0.04 1.68 1.65 1j1hA8 LYS 78 HE2 -0.19 -0.03 -0.04 -0.04 2.99 2.69 1j1hA8 LYS 78 HE3 0.14 0.02 0.00 -0.04 2.99 3.11 1j1hA8 LEU 79 H 0.05 -0.31 0.33 -0.55 8.37 7.90 1j1hA8 LEU 79 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 1j1hA8 LEU 79 HB2 -0.00 0.15 0.01 -0.04 1.64 1.76 1j1hA8 LEU 79 HB3 0.02 -0.03 -0.10 -0.04 1.64 1.49 1j1hA8 LEU 79 HG 0.11 -0.22 0.12 -0.04 1.64 1.60 1j1hA8 LEU 79 HD13 0.20 0.00 -0.16 -0.04 0.93 0.93 1j1hA8 LEU 79 HD23 0.12 0.03 -0.07 -0.04 0.89 0.92 1j1hA8 LEU 80 H -0.04 0.10 0.15 -0.55 8.37 8.04 1j1hA8 LEU 80 HA -0.10 0.08 0.69 -0.75 4.35 4.26 1j1hA8 LEU 80 HB2 -0.04 0.04 0.48 -0.04 1.64 2.08 1j1hA8 LEU 80 HB3 -0.02 -0.04 0.24 -0.04 1.64 1.77 1j1hA8 LEU 80 HG -0.02 -0.03 0.12 -0.04 1.64 1.66 1j1hA8 LEU 80 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1j1hA8 LEU 80 HD23 -0.07 0.03 -0.00 -0.04 0.89 0.81 1j1hA8 LEU 81 H -0.11 0.23 0.16 -0.55 8.37 8.10 1j1hA8 LEU 81 HA -0.08 0.12 0.97 -0.75 4.35 4.60 1j1hA8 LEU 81 HB2 -0.21 -0.02 -0.01 -0.04 1.64 1.35 1j1hA8 LEU 81 HB3 -0.18 0.05 -0.26 -0.04 1.64 1.21 1j1hA8 LEU 81 HG -0.28 -0.07 -0.14 -0.04 1.64 1.11 1j1hA8 LEU 81 HD13 -0.91 0.00 -0.25 -0.04 0.93 -0.27 1j1hA8 LEU 81 HD23 -0.42 0.02 -0.25 -0.04 0.89 0.19 1j1hA8 HIS 82 H 0.13 0.21 0.15 -0.55 8.41 8.36 1j1hA8 HIS 82 HA -0.03 0.10 0.42 -0.75 4.63 4.36 1j1hA8 HIS 82 HB2 -0.03 -0.03 0.18 -0.04 3.26 3.34 1j1hA8 HIS 82 HB3 0.01 -0.02 0.13 -0.04 3.20 3.28 1j1hA8 HIS 82 HD2 0.02 -0.00 0.05 -0.04 6.97 6.99 1j1hA8 HIS 82 HE1 -0.01 0.06 0.02 -0.04 7.75 7.78 1j1hA8 LYS 83 H 0.02 0.21 0.25 -0.55 8.42 8.35 1j1hA8 LYS 83 HA 0.02 0.03 0.29 -0.75 4.32 3.90 1j1hA8 LYS 83 HB2 0.01 0.11 0.10 -0.04 1.87 2.04 1j1hA8 LYS 83 HB3 0.03 -0.00 0.12 -0.04 1.79 1.90 1j1hA8 LYS 83 HG2 0.07 -0.23 -0.22 -0.04 1.46 1.03 1j1hA8 LYS 83 HG3 0.03 0.44 -0.61 -0.04 1.46 1.28 1j1hA8 LYS 83 HD2 0.04 0.07 -0.09 -0.04 1.69 1.68 1j1hA8 LYS 83 HD3 0.09 -0.05 -0.48 -0.04 1.68 1.20 1j1hA8 LYS 83 HE2 0.11 -0.16 -0.18 -0.04 2.99 2.73 1j1hA8 LYS 83 HE3 0.07 0.14 -0.05 -0.04 2.99 3.10 1j1hA8 HIS 84 H 0.16 0.11 -0.26 -0.55 8.41 7.88 1j1hA8 HIS 84 HA 0.04 0.09 0.34 -0.75 4.63 4.34 1j1hA8 HIS 84 HB2 0.04 0.04 0.08 -0.04 3.26 3.38 1j1hA8 HIS 84 HB3 0.05 -0.04 0.04 -0.04 3.20 3.20 1j1hA8 HIS 84 HD2 0.03 0.01 -0.04 -0.04 6.97 6.92 1j1hA8 HIS 84 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1j1hA8 GLU 85 H 0.00 0.17 -0.45 -0.55 8.60 7.77 1j1hA8 GLU 85 HA -0.24 0.07 0.46 -0.75 4.29 3.82 1j1hA8 GLU 85 HB2 -0.13 0.10 -0.01 -0.04 2.09 2.01 1j1hA8 GLU 85 HB3 -0.12 -0.08 0.08 -0.04 1.99 1.82 1j1hA8 GLU 85 HG2 -0.22 -0.07 -0.03 -0.04 2.34 1.99 1j1hA8 GLU 85 HG3 -0.07 -0.04 0.08 -0.04 2.34 2.27 1j1hA8 LEU 86 H -0.02 0.34 -0.26 -0.55 8.37 7.87 1j1hA8 LEU 86 HA -0.11 -0.01 0.27 -0.75 4.35 3.75 1j1hA8 LEU 86 HB2 -0.05 0.11 -0.08 -0.04 1.64 1.58 1j1hA8 LEU 86 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1j1hA8 LEU 86 HG 0.02 0.03 -0.10 -0.04 1.64 1.55 1j1hA8 LEU 86 HD13 -0.01 -0.02 -0.44 -0.04 0.93 0.43 1j1hA8 LEU 86 HD23 0.32 -0.05 -0.30 -0.04 0.89 0.82 1j1hA8 ARG 87 H 0.12 0.42 -0.15 -0.55 8.46 8.30 1j1hA8 ARG 87 HA 0.15 0.03 0.43 -0.75 4.34 4.21 1j1hA8 ARG 87 HB2 0.24 -0.06 0.05 -0.04 1.90 2.08 1j1hA8 ARG 87 HB3 0.15 0.08 -0.00 -0.04 1.80 1.99 1j1hA8 ARG 87 HG2 0.05 0.01 -0.12 -0.04 1.67 1.57 1j1hA8 ARG 87 HG3 0.28 -0.02 0.01 -0.04 1.67 1.89 1j1hA8 ARG 87 HD2 0.20 0.01 -0.03 -0.04 3.22 3.35 1j1hA8 ARG 87 HD3 0.13 0.02 -0.05 -0.04 3.22 3.27 1j1hA8 ARG 88 H 0.06 0.29 -0.22 -0.55 8.46 8.04 1j1hA8 ARG 88 HA 0.03 0.08 0.41 -0.75 4.34 4.11 1j1hA8 ARG 88 HB2 0.08 0.02 0.10 -0.04 1.90 2.06 1j1hA8 ARG 88 HB3 -0.03 0.04 0.16 -0.04 1.80 1.93 1j1hA8 ARG 88 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.47 1j1hA8 ARG 88 HG3 0.02 -0.01 -0.14 -0.04 1.67 1.50 1j1hA8 ARG 88 HD2 0.07 -0.00 0.01 -0.04 3.22 3.26 1j1hA8 ARG 88 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 1j1hA8 LEU 89 H 0.06 0.31 -0.12 -0.55 8.37 8.07 1j1hA8 LEU 89 HA 0.01 0.08 0.44 -0.75 4.35 4.12 1j1hA8 LEU 89 HB2 0.06 0.39 -0.27 -0.04 1.64 1.77 1j1hA8 LEU 89 HB3 0.22 0.07 -0.05 -0.04 1.64 1.84 1j1hA8 LEU 89 HG -0.19 -0.08 -0.51 -0.04 1.64 0.83 1j1hA8 LEU 89 HD13 -0.04 -0.05 -0.43 -0.04 0.93 0.37 1j1hA8 LEU 89 HD23 -0.08 0.05 -0.50 -0.04 0.89 0.31 1j1hA8 LEU 90 H 0.09 0.27 -0.24 -0.55 8.37 7.95 1j1hA8 LEU 90 HA -0.03 -0.01 0.31 -0.75 4.35 3.87 1j1hA8 LEU 90 HB2 0.12 -0.08 -0.01 -0.04 1.64 1.63 1j1hA8 LEU 90 HB3 0.02 0.33 0.12 -0.04 1.64 2.07 1j1hA8 LEU 90 HG -0.13 -0.08 -0.08 -0.04 1.64 1.31 1j1hA8 LEU 90 HD13 -1.16 0.01 -0.32 -0.04 0.93 -0.58 1j1hA8 LEU 90 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.67 1j1hA8 GLY 91 H -0.10 0.30 -0.58 -0.55 8.43 7.51 1j1hA8 GLY 91 HA2 -0.23 -0.02 0.30 -0.51 4.01 3.55 1j1hA8 GLY 91 HA3 -0.10 0.12 0.26 -0.51 4.01 3.77 1j1hA8 LYS 92 H -0.06 0.33 -0.58 -0.55 8.42 7.56 1j1hA8 LYS 92 HA -0.04 0.14 0.64 -0.75 4.32 4.31 1j1hA8 LYS 92 HB2 -0.03 0.06 0.07 -0.04 1.87 1.93 1j1hA8 LYS 92 HB3 -0.03 -0.02 -0.08 -0.04 1.79 1.62 1j1hA8 LYS 92 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.36 1j1hA8 LYS 92 HG3 -0.02 0.05 -0.02 -0.04 1.46 1.43 1j1hA8 LYS 92 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1j1hA8 LYS 92 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.50 1j1hA8 LYS 92 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1j1hA8 LYS 92 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1j1hA8 VAL 93 H -0.06 0.23 -0.11 -0.55 8.24 7.75 1j1hA8 VAL 93 HA -0.05 0.05 0.29 -0.75 4.13 3.67 1j1hA8 VAL 93 HB -0.02 0.08 -0.37 -0.04 2.12 1.77 1j1hA8 VAL 93 HG13 -0.06 -0.04 -0.26 -0.04 0.97 0.57 1j1hA8 VAL 93 HG23 -0.05 -0.03 0.02 -0.04 0.95 0.86 1j1hA8 GLU 94 H -0.07 0.22 -0.52 -0.55 8.60 7.68 1j1hA8 GLU 94 HA -0.03 -0.00 0.30 -0.75 4.29 3.80 1j1hA8 GLU 94 HB2 -0.09 0.10 0.01 -0.04 2.09 2.06 1j1hA8 GLU 94 HB3 -0.04 -0.00 -0.08 -0.04 1.99 1.83 1j1hA8 GLU 94 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 1j1hA8 GLU 94 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.35 1j1hA8 GLN 95 H -0.03 0.33 -0.72 -0.55 8.47 7.50 1j1hA8 GLN 95 HA -0.01 0.14 1.01 -0.75 4.36 4.74 1j1hA8 GLN 95 HB2 -0.02 0.06 -0.03 -0.04 2.15 2.12 1j1hA8 GLN 95 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.89 1j1hA8 GLN 95 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 1j1hA8 GLN 95 HG3 -0.01 -0.03 0.09 -0.04 2.39 2.40 1j1hA8 GLN 95 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1j1hA8 GLN 95 HE22 -0.01 -0.07 -0.09 -0.04 7.69 7.48 1j1hA8 LYS 96 H -0.01 0.13 0.14 -0.55 8.42 8.13 1j1hA8 LYS 96 HA -0.01 0.01 0.30 -0.75 4.32 3.87 1j1hA8 LYS 96 HB2 -0.01 0.15 -0.41 -0.04 1.87 1.55 1j1hA8 LYS 96 HB3 -0.02 -0.01 0.23 -0.04 1.79 1.95 1j1hA8 LYS 96 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 1j1hA8 LYS 96 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1j1hA8 LYS 96 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.62 1j1hA8 LYS 96 HD3 -0.01 -0.08 -0.08 -0.04 1.68 1.47 1j1hA8 LYS 96 HE2 -0.01 0.03 -0.20 -0.04 2.99 2.78 1j1hA8 LYS 96 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1j1hA8 GLY 97 H -0.02 0.04 -0.14 -0.55 8.43 7.77 1j1hA8 GLY 97 HA2 -0.02 0.03 0.26 -0.51 4.01 3.76 1j1hA8 GLY 97 HA3 -0.02 0.02 0.32 -0.51 4.01 3.82 1j1hA8 LEU 98 H -0.03 0.22 -0.24 -0.55 8.37 7.77 1j1hA8 LEU 98 HA -0.10 0.02 0.95 -0.75 4.35 4.48 1j1hA8 LEU 98 HB2 -0.04 0.30 0.24 -0.04 1.64 2.10 1j1hA8 LEU 98 HB3 -0.07 -0.16 -0.01 -0.04 1.64 1.36 1j1hA8 LEU 98 HG -0.10 -0.12 -0.22 -0.04 1.64 1.16 1j1hA8 LEU 98 HD13 -0.06 -0.06 -0.20 -0.04 0.93 0.57 1j1hA8 LEU 98 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1j1hA8 THR 99 H -0.10 0.38 0.36 -0.55 8.28 8.37 1j1hA8 THR 99 HA 0.08 0.24 1.02 -0.75 4.39 4.98 1j1hA8 THR 99 HB 0.03 0.00 -0.12 -0.04 4.32 4.19 1j1hA8 THR 99 HG23 0.28 0.01 -0.03 -0.04 1.22 1.44 1j1hA8 LEU 100 H 0.16 0.24 0.17 -0.55 8.37 8.39 1j1hA8 LEU 100 HA -0.06 0.14 0.85 -0.75 4.35 4.53 1j1hA8 LEU 100 HB2 0.07 -0.07 -0.07 -0.04 1.64 1.54 1j1hA8 LEU 100 HB3 0.01 0.03 -0.03 -0.04 1.64 1.60 1j1hA8 LEU 100 HG 0.09 0.03 0.07 -0.04 1.64 1.79 1j1hA8 LEU 100 HD13 0.28 -0.05 0.25 -0.04 0.93 1.36 1j1hA8 LEU 100 HD23 0.10 0.03 0.00 -0.04 0.89 0.99 1j1hA8 VAL 101 H -0.12 0.24 -0.01 -0.55 8.24 7.80 1j1hA8 VAL 101 HA -0.08 0.15 0.57 -0.75 4.13 4.02 1j1hA8 VAL 101 HB -0.21 0.07 -0.35 -0.04 2.12 1.59 1j1hA8 VAL 101 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.72 1j1hA8 VAL 101 HG23 -0.17 0.07 -0.19 -0.04 0.95 0.62 1j1hA8 PRO 102 HA -0.02 0.02 0.29 -0.51 4.44 4.21 1j1hA8 PRO 102 HB2 0.33 0.09 -0.09 -0.04 2.28 2.57 1j1hA8 PRO 102 HB3 0.24 -0.01 -0.11 -0.04 2.02 2.09 1j1hA8 PRO 102 HG2 0.28 0.08 -0.00 -0.04 2.03 2.35 1j1hA8 PRO 102 HG3 0.19 -0.02 -0.09 -0.04 2.03 2.07 1j1hA8 PRO 102 HD2 0.02 0.12 -0.14 -0.04 3.68 3.64 1j1hA8 PRO 102 HD3 0.09 0.09 -0.23 -0.04 3.65 3.55 1j1hA8 LEU 103 H -0.21 0.32 0.48 -0.55 8.37 8.42 1j1hA8 LEU 103 HA -0.37 -0.03 0.43 -0.75 4.35 3.63 1j1hA8 LEU 103 HB2 -0.21 0.20 0.24 -0.04 1.64 1.83 1j1hA8 LEU 103 HB3 -0.22 -0.07 0.02 -0.04 1.64 1.33 1j1hA8 LEU 103 HG -0.16 0.09 0.05 -0.04 1.64 1.58 1j1hA8 LEU 103 HD13 -0.10 0.04 -0.03 -0.04 0.93 0.80 1j1hA8 LEU 103 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 1j1hA8 LYS 104 H -0.34 0.23 0.19 -0.55 8.42 7.95 1j1hA8 LYS 104 HA -0.68 0.18 0.78 -0.75 4.32 3.85 1j1hA8 LYS 104 HB2 -0.13 -0.07 0.08 -0.04 1.87 1.70 1j1hA8 LYS 104 HB3 0.03 0.12 -0.11 -0.04 1.79 1.79 1j1hA8 LYS 104 HG2 -0.04 -0.00 0.13 -0.04 1.46 1.50 1j1hA8 LYS 104 HG3 -0.06 -0.07 0.06 -0.04 1.46 1.34 1j1hA8 LYS 104 HD2 0.13 -0.02 -0.01 -0.04 1.69 1.75 1j1hA8 LYS 104 HD3 0.19 0.27 0.05 -0.04 1.68 2.15 1j1hA8 LYS 104 HE2 0.04 -0.16 0.09 -0.04 2.99 2.92 1j1hA8 LYS 104 HE3 0.09 0.02 0.03 -0.04 2.99 3.09 1j1hA8 ILE 105 H 0.36 0.27 -0.01 -0.55 8.25 8.32 1j1hA8 ILE 105 HA 0.23 0.13 0.95 -0.75 4.18 4.74 1j1hA8 ILE 105 HB 0.60 -0.05 -0.05 -0.04 1.89 2.35 1j1hA8 ILE 105 HG12 0.22 -0.02 -0.14 -0.04 1.49 1.52 1j1hA8 ILE 105 HG13 0.47 -0.08 -0.27 -0.04 1.21 1.29 1j1hA8 ILE 105 HG23 0.16 0.11 -0.28 -0.04 0.93 0.89 1j1hA8 ILE 105 HD13 0.14 -0.02 -0.18 -0.04 0.88 0.77 1j1hA8 TYR 106 H 0.25 0.17 0.19 -0.55 8.29 8.34 1j1hA8 TYR 106 HA 0.12 0.26 0.97 -0.75 4.56 5.16 1j1hA8 TYR 106 HB2 0.04 0.16 0.14 -0.04 3.06 3.36 1j1hA8 TYR 106 HB3 0.04 -0.13 0.12 -0.04 2.98 2.97 1j1hA8 TYR 106 HD2 0.02 0.01 -0.10 -0.04 7.15 7.04 1j1hA8 TYR 106 HE2 0.01 -0.01 0.03 -0.04 6.85 6.84 1j1hA8 PHE 107 H 0.03 0.22 0.26 -0.55 8.34 8.30 1j1hA8 PHE 107 HA 0.08 0.13 1.06 -0.75 4.62 5.13 1j1hA8 PHE 107 HB2 0.02 0.00 -0.07 -0.04 3.15 3.06 1j1hA8 PHE 107 HB3 -0.02 0.02 -0.12 -0.04 3.06 2.89 1j1hA8 PHE 107 HD2 -0.00 -0.02 -0.07 -0.04 7.28 7.14 1j1hA8 PHE 107 HE2 0.01 -0.03 -0.13 -0.04 7.38 7.19 1j1hA8 PHE 107 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1j1hA8 ASN 108 H 0.24 0.19 0.06 -0.55 8.53 8.47 1j1hA8 ASN 108 HA -0.78 0.12 0.63 -0.75 4.76 3.98 1j1hA8 ASN 108 HB2 -0.02 0.32 -0.08 -0.04 2.88 3.06 1j1hA8 ASN 108 HB3 0.03 -0.28 0.04 -0.04 2.79 2.53 1j1hA8 ASN 108 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.97 1j1hA8 ASN 108 HD22 -0.07 0.01 0.04 -0.04 7.74 7.69 1j1hA8 GLU 109 H -0.01 0.24 0.17 -0.55 8.60 8.46 1j1hA8 GLU 109 HA 0.19 0.12 0.58 -0.75 4.29 4.43 1j1hA8 GLU 109 HB2 0.16 0.03 0.12 -0.04 2.09 2.37 1j1hA8 GLU 109 HB3 0.07 0.04 0.05 -0.04 1.99 2.11 1j1hA8 GLU 109 HG2 0.07 0.01 0.07 -0.04 2.34 2.46 1j1hA8 GLU 109 HG3 0.11 0.01 0.18 -0.04 2.34 2.60 1j1hA8 ARG 110 H 0.05 0.08 -0.25 -0.55 8.46 7.78 1j1hA8 ARG 110 HA 0.05 0.17 0.51 -0.75 4.34 4.31 1j1hA8 ARG 110 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.90 1j1hA8 ARG 110 HB3 0.01 0.01 -0.03 -0.04 1.80 1.76 1j1hA8 ARG 110 HG2 0.01 0.04 0.15 -0.04 1.67 1.83 1j1hA8 ARG 110 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1j1hA8 ARG 110 HD2 -0.07 0.00 0.01 -0.04 3.22 3.13 1j1hA8 ARG 110 HD3 -0.14 -0.01 -0.01 -0.04 3.22 3.02 1j1hA8 GLY 111 H 0.13 0.15 -0.95 -0.55 8.43 7.20 1j1hA8 GLY 111 HA2 0.11 -0.27 0.39 -0.51 4.01 3.73 1j1hA8 GLY 111 HA3 0.13 0.15 0.56 -0.51 4.01 4.33 1j1hA8 TYR 112 H 0.20 0.07 -0.30 -0.55 8.29 7.71 1j1hA8 TYR 112 HA 0.04 0.21 0.81 -0.75 4.56 4.87 1j1hA8 TYR 112 HB2 0.01 -0.07 -0.25 -0.04 3.06 2.71 1j1hA8 TYR 112 HB3 0.00 -0.02 -0.08 -0.04 2.98 2.84 1j1hA8 TYR 112 HD2 0.01 0.06 -0.27 -0.04 7.15 6.91 1j1hA8 TYR 112 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1j1hA8 ALA 113 H -0.07 0.34 0.04 -0.55 8.40 8.17 1j1hA8 ALA 113 HA 0.14 0.02 0.66 -0.75 4.34 4.41 1j1hA8 ALA 113 HB3 0.15 0.08 0.20 -0.04 1.41 1.80 1j1hA8 LYS 114 H 0.21 0.06 -0.03 -0.55 8.42 8.11 1j1hA8 LYS 114 HA -0.01 0.22 1.00 -0.75 4.32 4.77 1j1hA8 LYS 114 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 1j1hA8 LYS 114 HB3 -0.02 0.06 0.00 -0.04 1.79 1.79 1j1hA8 LYS 114 HG2 0.08 -0.10 -0.42 -0.04 1.46 0.98 1j1hA8 LYS 114 HG3 0.04 0.02 -0.08 -0.04 1.46 1.39 1j1hA8 LYS 114 HD2 0.15 -0.01 -0.10 -0.04 1.69 1.69 1j1hA8 LYS 114 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 1j1hA8 LYS 114 HE2 -0.09 0.08 0.05 -0.04 2.99 2.99 1j1hA8 LYS 114 HE3 -0.08 -0.04 -0.09 -0.04 2.99 2.74 1j1hA8 VAL 115 H 0.02 0.46 0.25 -0.55 8.24 8.41 1j1hA8 VAL 115 HA 0.09 0.60 1.12 -0.75 4.13 5.19 1j1hA8 VAL 115 HB 0.08 -0.11 -0.07 -0.04 2.12 1.98 1j1hA8 VAL 115 HG13 0.18 -0.03 -0.31 -0.04 0.97 0.77 1j1hA8 VAL 115 HG23 0.17 0.01 -0.19 -0.04 0.95 0.90 1j1hA8 LEU 116 H -0.03 0.43 0.23 -0.55 8.37 8.46 1j1hA8 LEU 116 HA 0.07 0.29 1.11 -0.75 4.35 5.06 1j1hA8 LEU 116 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.53 1j1hA8 LEU 116 HB3 -0.08 -0.10 0.10 -0.04 1.64 1.51 1j1hA8 LEU 116 HG -0.00 0.13 0.18 -0.04 1.64 1.91 1j1hA8 LEU 116 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.80 1j1hA8 LEU 116 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.72 1j1hA8 LEU 117 H -0.10 0.52 0.26 -0.55 8.37 8.51 1j1hA8 LEU 117 HA -0.27 -0.01 1.08 -0.75 4.35 4.40 1j1hA8 LEU 117 HB2 -0.98 -0.05 -0.21 -0.04 1.64 0.36 1j1hA8 LEU 117 HB3 -2.46 -0.04 -0.02 -0.04 1.64 -0.91 1j1hA8 LEU 117 HG -0.35 0.19 -0.07 -0.04 1.64 1.37 1j1hA8 LEU 117 HD13 -0.23 -0.05 -0.40 -0.04 0.93 0.21 1j1hA8 LEU 117 HD23 -0.47 -0.03 -0.43 -0.04 0.89 -0.08 1j1hA8 GLY 118 H -0.21 0.50 0.28 -0.55 8.43 8.45 1j1hA8 GLY 118 HA2 -0.14 0.29 1.12 -0.51 4.01 4.77 1j1hA8 GLY 118 HA3 -0.10 0.00 0.30 -0.51 4.01 3.70 1j1hA8 LEU 119 H -0.12 0.68 0.22 -0.55 8.37 8.61 1j1hA8 LEU 119 HA -0.10 0.29 0.74 -0.75 4.35 4.52 1j1hA8 LEU 119 HB2 -0.08 -0.01 0.02 -0.04 1.64 1.53 1j1hA8 LEU 119 HB3 -0.08 0.08 0.19 -0.04 1.64 1.79 1j1hA8 LEU 119 HG -0.04 -0.34 0.00 -0.04 1.64 1.22 1j1hA8 LEU 119 HD13 -0.09 0.01 -0.45 -0.04 0.93 0.36 1j1hA8 LEU 119 HD23 -0.04 0.08 -0.23 -0.04 0.89 0.65 1j1hA8 ALA 120 H -0.14 0.43 0.39 -0.55 8.40 8.53 1j1hA8 ALA 120 HA -0.17 0.17 1.03 -0.75 4.34 4.61 1j1hA8 ALA 120 HB3 -0.60 0.01 -0.06 -0.04 1.41 0.72 1j1hA8 ARG 121 H -0.30 0.24 0.19 -0.55 8.46 8.04 1j1hA8 ARG 121 HA -0.17 0.15 0.92 -0.75 4.34 4.48 1j1hA8 ARG 121 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 1j1hA8 ARG 121 HB3 -0.03 0.05 0.05 -0.04 1.80 1.83 1j1hA8 ARG 121 HG2 0.04 -0.11 0.14 -0.04 1.67 1.71 1j1hA8 ARG 121 HG3 0.25 0.04 0.24 -0.04 1.67 2.16 1j1hA8 ARG 121 HD2 0.05 0.03 0.04 -0.04 3.22 3.30 1j1hA8 ARG 121 HD3 0.04 -0.01 0.03 -0.04 3.22 3.23 1j1hA8 GLY 122 H -0.17 0.23 0.23 -0.55 8.43 8.17 1j1hA8 GLY 122 HA2 0.01 0.03 0.38 -0.51 4.01 3.91 1j1hA8 GLY 122 HA3 -0.07 0.05 0.40 -0.51 4.01 3.88 1j1hA8 LYS 123 H -0.16 -0.04 0.18 -0.55 8.42 7.85 1j1hA8 LYS 123 HA -0.03 0.03 0.23 -0.75 4.32 3.79 1j1hA8 LYS 123 HB2 -0.02 0.06 -0.21 -0.04 1.87 1.65 1j1hA8 LYS 123 HB3 -0.01 0.09 0.32 -0.04 1.79 2.15 1j1hA8 LYS 123 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 1j1hA8 LYS 123 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.38 1j1hA8 LYS 123 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 1j1hA8 LYS 123 HD3 0.00 0.05 0.07 -0.04 1.68 1.77 1j1hA8 LYS 123 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1j1hA8 LYS 123 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00