============================================================================= 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 8 0.900 15.696 9.264 -5.684 -99.200 -91.000 TYR 27 0.840 7.315 10.739 -11.312 -99.200 -91.000 PHE 34 1.000 3.026 6.330 -9.528 -99.200 -91.000 HIS 46 0.900 -21.649 1.950 -3.571 -99.200 -91.000 TYR 54 0.840 -12.511 -7.047 6.710 -99.200 -91.000 PHE 61 1.000 -5.738 4.567 5.470 -99.200 -91.000 PHE 76 1.000 8.868 5.847 -8.931 -99.200 -91.000 TYR 85 0.840 -0.751 -6.739 -16.836 -99.200 -91.000 TYR 91 0.840 8.273 1.075 -0.961 -99.200 -91.000 TYR 93 0.840 6.814 7.338 1.813 -99.200 -91.000 TYR 113 0.840 1.421 -13.050 -4.419 -99.200 -91.000 TYR 115 0.840 7.310 -11.217 -7.956 -99.200 -91.000 HIS 121 0.900 11.362 1.769 3.630 -99.200 -91.000 TRP 140 1.040 -4.035 -9.148 10.360 -99.200 -91.000 TRP6 140 1.020 -3.357 -10.786 8.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jorA8 ALA 1 HA 0.00 -0.03 0.11 -0.75 4.34 3.67 1jorA8 ALA 1 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 1jorA8 THR 2 H 0.00 0.29 -0.02 -0.55 8.28 8.00 1jorA8 THR 2 HA 0.00 0.13 0.85 -0.75 4.39 4.62 1jorA8 THR 2 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 1jorA8 THR 2 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1jorA8 SER 3 H 0.00 0.16 -0.00 -0.55 8.46 8.07 1jorA8 SER 3 HA 0.01 0.03 0.40 -0.75 4.49 4.17 1jorA8 SER 3 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 1jorA8 SER 3 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 1jorA8 THR 4 H 0.01 0.21 0.24 -0.55 8.28 8.19 1jorA8 THR 4 HA 0.01 0.13 0.94 -0.75 4.39 4.71 1jorA8 THR 4 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 1jorA8 THR 4 HG23 0.01 0.00 -0.26 -0.04 1.22 0.93 1jorA8 LYS 5 H 0.01 0.20 -0.01 -0.55 8.42 8.06 1jorA8 LYS 5 HA 0.02 0.26 0.85 -0.75 4.32 4.70 1jorA8 LYS 5 HB2 0.01 -0.01 0.05 -0.04 1.87 1.87 1jorA8 LYS 5 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 1jorA8 LYS 5 HG2 0.01 0.11 -0.27 -0.04 1.46 1.27 1jorA8 LYS 5 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.28 1jorA8 LYS 5 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1jorA8 LYS 5 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1jorA8 LYS 5 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1jorA8 LYS 5 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1jorA8 LYS 6 H 0.02 0.11 -0.28 -0.55 8.42 7.72 1jorA8 LYS 6 HA 0.01 -0.05 0.44 -0.75 4.32 3.97 1jorA8 LYS 6 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 1jorA8 LYS 6 HB3 0.03 0.14 0.01 -0.04 1.79 1.92 1jorA8 LYS 6 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1jorA8 LYS 6 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1jorA8 LYS 6 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1jorA8 LYS 6 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1jorA8 LYS 6 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1jorA8 LYS 6 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1jorA8 LEU 7 H 0.01 0.01 0.21 -0.55 8.37 8.06 1jorA8 LEU 7 HA 0.07 0.10 0.40 -0.75 4.35 4.17 1jorA8 LEU 7 HB2 -0.04 -0.06 0.08 -0.04 1.64 1.59 1jorA8 LEU 7 HB3 -0.12 0.00 0.03 -0.04 1.64 1.52 1jorA8 LEU 7 HG -0.02 0.07 0.07 -0.04 1.64 1.72 1jorA8 LEU 7 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.79 1jorA8 LEU 7 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.87 1jorA8 HIS 8 H -0.40 0.17 0.15 -0.55 8.41 7.79 1jorA8 HIS 8 HA 0.01 0.16 0.92 -0.75 4.63 4.97 1jorA8 HIS 8 HB2 0.05 0.05 -0.01 -0.04 3.26 3.30 1jorA8 HIS 8 HB3 0.03 0.07 -0.06 -0.04 3.20 3.19 1jorA8 HIS 8 HD2 0.13 0.01 -0.08 -0.04 6.97 6.98 1jorA8 HIS 8 HE1 0.07 0.03 0.02 -0.04 7.75 7.84 1jorA8 LYS 9 H 0.03 0.16 0.12 -0.55 8.42 8.17 1jorA8 LYS 9 HA -0.07 0.22 0.91 -0.75 4.32 4.62 1jorA8 LYS 9 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.81 1jorA8 LYS 9 HB3 -0.09 0.02 -0.06 -0.04 1.79 1.63 1jorA8 LYS 9 HG2 -0.34 -0.00 -0.20 -0.04 1.46 0.87 1jorA8 LYS 9 HG3 -0.20 -0.04 -0.30 -0.04 1.46 0.88 1jorA8 LYS 9 HD2 -0.22 -0.01 -0.14 -0.04 1.69 1.29 1jorA8 LYS 9 HD3 -0.15 0.02 -0.08 -0.04 1.68 1.43 1jorA8 LYS 9 HE2 -0.84 -0.01 -0.18 -0.04 2.99 1.92 1jorA8 LYS 9 HE3 -0.52 -0.01 -0.12 -0.04 2.99 2.29 1jorA8 GLU 10 H 0.03 0.48 0.35 -0.55 8.60 8.91 1jorA8 GLU 10 HA 0.14 0.21 0.96 -0.75 4.29 4.85 1jorA8 GLU 10 HB2 0.21 -0.02 0.10 -0.04 2.09 2.34 1jorA8 GLU 10 HB3 0.44 0.07 0.06 -0.04 1.99 2.53 1jorA8 GLU 10 HG2 0.29 -0.00 -0.33 -0.04 2.34 2.26 1jorA8 GLU 10 HG3 0.43 -0.03 -0.03 -0.04 2.34 2.67 1jorA8 PRO 11 HA 0.04 0.08 0.56 -0.51 4.44 4.61 1jorA8 PRO 11 HB2 0.05 0.04 0.01 -0.04 2.28 2.35 1jorA8 PRO 11 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1jorA8 PRO 11 HG2 0.09 -0.01 0.16 -0.04 2.03 2.23 1jorA8 PRO 11 HG3 0.06 0.05 0.11 -0.04 2.03 2.22 1jorA8 PRO 11 HD2 0.20 0.07 0.27 -0.04 3.68 4.18 1jorA8 PRO 11 HD3 0.11 0.19 0.26 -0.04 3.65 4.17 1jorA8 ALA 12 H 0.01 0.46 0.36 -0.55 8.40 8.69 1jorA8 ALA 12 HA 0.07 0.25 0.92 -0.75 4.34 4.82 1jorA8 ALA 12 HB3 -0.15 -0.04 -0.15 -0.04 1.41 1.03 1jorA8 THR 13 H 0.02 0.35 0.27 -0.55 8.28 8.37 1jorA8 THR 13 HA -0.01 0.23 0.84 -0.75 4.39 4.70 1jorA8 THR 13 HB 0.01 -0.04 -0.06 -0.04 4.32 4.19 1jorA8 THR 13 HG23 0.00 -0.01 0.08 -0.04 1.22 1.26 1jorA8 LEU 14 H -0.01 0.22 0.14 -0.55 8.37 8.17 1jorA8 LEU 14 HA -0.02 0.11 0.74 -0.75 4.35 4.43 1jorA8 LEU 14 HB2 -0.02 0.09 0.03 -0.04 1.64 1.70 1jorA8 LEU 14 HB3 -0.01 0.04 0.15 -0.04 1.64 1.77 1jorA8 LEU 14 HG -0.00 -0.03 -0.40 -0.04 1.64 1.16 1jorA8 LEU 14 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1jorA8 LEU 14 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.63 1jorA8 ILE 15 H 0.02 0.44 0.20 -0.55 8.25 8.35 1jorA8 ILE 15 HA 0.02 0.15 0.64 -0.75 4.18 4.24 1jorA8 ILE 15 HB 0.05 -0.05 -0.36 -0.04 1.89 1.48 1jorA8 ILE 15 HG12 0.04 0.05 -0.19 -0.04 1.49 1.35 1jorA8 ILE 15 HG13 0.04 -0.13 -0.34 -0.04 1.21 0.75 1jorA8 ILE 15 HG23 0.04 0.00 -0.19 -0.04 0.93 0.74 1jorA8 ILE 15 HD13 0.08 0.05 -0.34 -0.04 0.88 0.62 1jorA8 LYS 16 H 0.03 0.29 -0.00 -0.55 8.42 8.19 1jorA8 LYS 16 HA 0.01 0.07 0.39 -0.75 4.32 4.04 1jorA8 LYS 16 HB2 0.02 0.18 -0.39 -0.04 1.87 1.65 1jorA8 LYS 16 HB3 0.03 -0.10 0.00 -0.04 1.79 1.68 1jorA8 LYS 16 HG2 0.02 -0.04 -0.08 -0.04 1.46 1.32 1jorA8 LYS 16 HG3 0.02 0.02 0.07 -0.04 1.46 1.51 1jorA8 LYS 16 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1jorA8 LYS 16 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.60 1jorA8 LYS 16 HE2 0.01 0.12 0.09 -0.04 2.99 3.18 1jorA8 LYS 16 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1jorA8 ALA 17 H 0.01 0.19 0.10 -0.55 8.40 8.15 1jorA8 ALA 17 HA 0.02 -0.17 0.77 -0.75 4.34 4.20 1jorA8 ALA 17 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 1jorA8 ILE 18 H 0.02 0.32 0.41 -0.55 8.25 8.45 1jorA8 ILE 18 HA 0.02 0.21 0.94 -0.75 4.18 4.59 1jorA8 ILE 18 HB 0.02 -0.00 0.17 -0.04 1.89 2.03 1jorA8 ILE 18 HG12 0.02 0.03 -0.05 -0.04 1.49 1.44 1jorA8 ILE 18 HG13 0.02 0.05 -0.30 -0.04 1.21 0.94 1jorA8 ILE 18 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 1jorA8 ILE 18 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.79 1jorA8 ASP 19 H 0.02 0.43 0.30 -0.55 8.40 8.60 1jorA8 ASP 19 HA 0.01 0.28 0.86 -0.75 4.63 5.02 1jorA8 ASP 19 HB2 0.00 0.05 0.03 -0.04 2.71 2.75 1jorA8 ASP 19 HB3 0.00 -0.36 0.18 -0.04 2.70 2.48 1jorA8 GLY 20 H 0.01 0.20 0.10 -0.55 8.43 8.19 1jorA8 GLY 20 HA2 0.04 0.17 0.53 -0.51 4.01 4.24 1jorA8 GLY 20 HA3 0.02 0.06 0.19 -0.51 4.01 3.77 1jorA8 ASP 21 H 0.00 -0.11 -0.15 -0.55 8.40 7.60 1jorA8 ASP 21 HA 0.00 0.23 0.88 -0.75 4.63 4.99 1jorA8 ASP 21 HB2 -0.01 -0.04 -0.12 -0.04 2.71 2.49 1jorA8 ASP 21 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.68 1jorA8 THR 22 H 0.01 -0.12 -0.02 -0.55 8.28 7.60 1jorA8 THR 22 HA 0.03 0.22 0.73 -0.75 4.39 4.61 1jorA8 THR 22 HB 0.01 -0.07 0.18 -0.04 4.32 4.39 1jorA8 THR 22 HG23 0.01 0.02 -0.08 -0.04 1.22 1.14 1jorA8 VAL 23 H 0.07 0.62 0.22 -0.55 8.24 8.60 1jorA8 VAL 23 HA 0.04 -0.04 1.04 -0.75 4.13 4.41 1jorA8 VAL 23 HB 0.02 0.04 -0.08 -0.04 2.12 2.06 1jorA8 VAL 23 HG13 0.02 -0.03 -0.39 -0.04 0.97 0.52 1jorA8 VAL 23 HG23 0.06 0.04 -0.02 -0.04 0.95 0.99 1jorA8 LYS 24 H 0.05 0.31 0.04 -0.55 8.42 8.27 1jorA8 LYS 24 HA 0.15 0.16 0.84 -0.75 4.32 4.72 1jorA8 LYS 24 HB2 0.06 0.18 0.15 -0.04 1.87 2.22 1jorA8 LYS 24 HB3 0.06 -0.25 0.06 -0.04 1.79 1.61 1jorA8 LYS 24 HG2 0.09 0.01 -0.10 -0.04 1.46 1.42 1jorA8 LYS 24 HG3 0.09 -0.03 -0.18 -0.04 1.46 1.31 1jorA8 LYS 24 HD2 0.05 0.02 -0.08 -0.04 1.69 1.63 1jorA8 LYS 24 HD3 0.05 -0.00 -0.13 -0.04 1.68 1.55 1jorA8 LYS 24 HE2 0.07 -0.00 -0.25 -0.04 2.99 2.76 1jorA8 LYS 24 HE3 0.05 -0.03 -0.14 -0.04 2.99 2.84 1jorA8 LEU 25 H 0.22 0.65 0.36 -0.55 8.37 9.06 1jorA8 LEU 25 HA 0.01 0.01 0.96 -0.75 4.35 4.57 1jorA8 LEU 25 HB2 -0.34 -0.03 -0.14 -0.04 1.64 1.09 1jorA8 LEU 25 HB3 -0.15 0.18 -0.01 -0.04 1.64 1.61 1jorA8 LEU 25 HG 0.02 -0.14 -0.88 -0.04 1.64 0.59 1jorA8 LEU 25 HD13 -0.59 -0.01 -0.22 -0.04 0.93 0.08 1jorA8 LEU 25 HD23 -0.06 0.04 -0.20 -0.04 0.89 0.62 1jorA8 MET 26 H 0.03 0.42 0.13 -0.55 8.47 8.51 1jorA8 MET 26 HA 0.12 0.26 0.77 -0.75 4.52 4.91 1jorA8 MET 26 HB2 0.05 0.02 -0.07 -0.04 2.15 2.11 1jorA8 MET 26 HB3 0.04 -0.10 0.15 -0.04 2.03 2.09 1jorA8 MET 26 HG2 0.04 -0.08 -0.19 -0.04 2.63 2.36 1jorA8 MET 26 HG3 0.06 0.09 -0.24 -0.04 2.56 2.43 1jorA8 MET 26 HE3 0.03 0.00 -0.32 -0.04 2.10 1.77 1jorA8 TYR 27 H 0.24 0.67 0.35 -0.55 8.29 9.00 1jorA8 TYR 27 HA 0.08 0.22 0.99 -0.75 4.56 5.09 1jorA8 TYR 27 HB2 0.12 0.01 -0.16 -0.04 3.06 2.99 1jorA8 TYR 27 HB3 0.35 0.04 0.03 -0.04 2.98 3.36 1jorA8 TYR 27 HD2 0.19 0.13 -0.03 -0.04 7.15 7.40 1jorA8 TYR 27 HE2 0.11 -0.00 -0.03 -0.04 6.85 6.89 1jorA8 LYS 28 H -0.60 0.24 0.17 -0.55 8.42 7.68 1jorA8 LYS 28 HA -0.38 0.03 0.34 -0.75 4.32 3.55 1jorA8 LYS 28 HB2 -0.28 0.11 -0.52 -0.04 1.87 1.14 1jorA8 LYS 28 HB3 -0.14 0.02 0.17 -0.04 1.79 1.80 1jorA8 LYS 28 HG2 -0.20 0.01 0.06 -0.04 1.46 1.28 1jorA8 LYS 28 HG3 -0.73 -0.03 0.01 -0.04 1.46 0.67 1jorA8 LYS 28 HD2 0.11 -0.02 -0.07 -0.04 1.69 1.67 1jorA8 LYS 28 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.61 1jorA8 LYS 28 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1jorA8 LYS 28 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1jorA8 GLY 29 H -0.07 -0.01 -0.57 -0.55 8.43 7.23 1jorA8 GLY 29 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.64 1jorA8 GLY 29 HA3 -0.03 0.10 0.48 -0.51 4.01 4.05 1jorA8 GLN 30 H 0.03 0.19 -0.25 -0.55 8.47 7.89 1jorA8 GLN 30 HA 0.03 0.14 0.65 -0.75 4.36 4.43 1jorA8 GLN 30 HB2 0.05 0.03 -0.04 -0.04 2.15 2.15 1jorA8 GLN 30 HB3 0.02 0.06 -0.15 -0.04 2.02 1.91 1jorA8 GLN 30 HG2 -0.00 -0.00 -0.32 -0.04 2.40 2.03 1jorA8 GLN 30 HG3 0.09 0.03 0.00 -0.04 2.39 2.48 1jorA8 GLN 30 HE21 0.01 0.04 -0.08 -0.04 6.97 6.90 1jorA8 GLN 30 HE22 0.02 -0.06 -0.05 -0.04 7.69 7.56 1jorA8 PRO 31 HA 0.10 0.06 0.50 -0.51 4.44 4.59 1jorA8 PRO 31 HB2 0.06 0.02 -0.00 -0.04 2.28 2.31 1jorA8 PRO 31 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 1jorA8 PRO 31 HG2 0.04 0.03 0.14 -0.04 2.03 2.20 1jorA8 PRO 31 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1jorA8 PRO 31 HD2 0.04 0.13 0.20 -0.04 3.68 4.01 1jorA8 PRO 31 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 1jorA8 MET 32 H 0.19 0.49 0.40 -0.55 8.47 9.00 1jorA8 MET 32 HA 0.09 0.13 0.84 -0.75 4.52 4.83 1jorA8 MET 32 HB2 0.35 0.01 0.05 -0.04 2.15 2.51 1jorA8 MET 32 HB3 0.05 0.04 0.08 -0.04 2.03 2.17 1jorA8 MET 32 HG2 0.10 0.29 -0.30 -0.04 2.63 2.67 1jorA8 MET 32 HG3 0.17 0.02 -0.21 -0.04 2.56 2.49 1jorA8 MET 32 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.04 1jorA8 THR 33 H 0.03 0.18 0.20 -0.55 8.28 8.14 1jorA8 THR 33 HA 0.14 0.11 0.66 -0.75 4.39 4.55 1jorA8 THR 33 HB -0.01 -0.07 0.02 -0.04 4.32 4.22 1jorA8 THR 33 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.13 1jorA8 PHE 34 H 0.17 0.33 0.20 -0.55 8.34 8.49 1jorA8 PHE 34 HA 0.02 0.10 0.92 -0.75 4.62 4.90 1jorA8 PHE 34 HB2 -0.00 0.13 0.06 -0.04 3.15 3.30 1jorA8 PHE 34 HB3 -0.04 -0.05 -0.06 -0.04 3.06 2.87 1jorA8 PHE 34 HD2 -0.04 -0.00 -0.34 -0.04 7.28 6.86 1jorA8 PHE 34 HE2 -0.06 -0.00 -0.17 -0.04 7.38 7.10 1jorA8 PHE 34 HZ 0.06 -0.02 -0.12 -0.04 7.32 7.19 1jorA8 ARG 35 H -0.03 0.24 0.08 -0.55 8.46 8.20 1jorA8 ARG 35 HA 0.02 0.32 0.90 -0.75 4.34 4.83 1jorA8 ARG 35 HB2 -0.01 -0.13 0.01 -0.04 1.90 1.73 1jorA8 ARG 35 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 1jorA8 ARG 35 HG2 -0.01 0.14 -0.07 -0.04 1.67 1.70 1jorA8 ARG 35 HG3 -0.00 -0.03 -0.12 -0.04 1.67 1.48 1jorA8 ARG 35 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.04 1jorA8 ARG 35 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1jorA8 LEU 36 H 0.01 0.42 0.31 -0.55 8.37 8.56 1jorA8 LEU 36 HA -0.06 0.04 0.43 -0.75 4.35 4.01 1jorA8 LEU 36 HB2 -0.02 -0.06 0.07 -0.04 1.64 1.59 1jorA8 LEU 36 HB3 -0.04 -0.04 0.10 -0.04 1.64 1.62 1jorA8 LEU 36 HG 0.00 0.12 0.25 -0.04 1.64 1.97 1jorA8 LEU 36 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1jorA8 LEU 36 HD23 -0.01 -0.04 0.02 -0.04 0.89 0.82 1jorA8 LEU 37 H -0.24 0.27 0.32 -0.55 8.37 8.17 1jorA8 LEU 37 HA -0.10 0.13 0.73 -0.75 4.35 4.36 1jorA8 LEU 37 HB2 -0.73 0.11 -0.01 -0.04 1.64 0.97 1jorA8 LEU 37 HB3 -0.53 -0.05 -0.14 -0.04 1.64 0.88 1jorA8 LEU 37 HG -0.14 -0.01 -0.08 -0.04 1.64 1.36 1jorA8 LEU 37 HD13 -0.19 0.00 -0.26 -0.04 0.93 0.45 1jorA8 LEU 37 HD23 -0.01 0.02 0.04 -0.04 0.89 0.89 1jorA8 LEU 38 H -0.01 0.20 0.16 -0.55 8.37 8.18 1jorA8 LEU 38 HA 0.02 0.23 0.22 -0.75 4.35 4.07 1jorA8 LEU 38 HB2 0.08 0.10 0.08 -0.04 1.64 1.86 1jorA8 LEU 38 HB3 0.06 0.01 0.09 -0.04 1.64 1.75 1jorA8 LEU 38 HG 0.01 -0.19 -0.68 -0.04 1.64 0.73 1jorA8 LEU 38 HD13 0.25 -0.03 -0.17 -0.04 0.93 0.94 1jorA8 LEU 38 HD23 0.08 0.06 0.05 -0.04 0.89 1.03 1jorA8 VAL 39 H -0.02 0.21 -0.50 -0.55 8.24 7.37 1jorA8 VAL 39 HA -0.02 0.27 0.98 -0.75 4.13 4.61 1jorA8 VAL 39 HB -0.03 -0.03 -0.14 -0.04 2.12 1.88 1jorA8 VAL 39 HG13 -0.02 -0.00 -0.02 -0.04 0.97 0.89 1jorA8 VAL 39 HG23 -0.02 -0.04 -0.41 -0.04 0.95 0.43 1jorA8 ASP 40 H -0.05 0.31 0.24 -0.55 8.40 8.35 1jorA8 ASP 40 HA -0.05 0.10 0.83 -0.75 4.63 4.76 1jorA8 ASP 40 HB2 -0.11 0.06 -0.26 -0.04 2.71 2.36 1jorA8 ASP 40 HB3 -0.10 -0.01 -0.10 -0.04 2.70 2.46 1jorA8 THR 41 H -0.04 0.16 0.14 -0.55 8.28 7.99 1jorA8 THR 41 HA -0.07 0.31 1.00 -0.75 4.39 4.88 1jorA8 THR 41 HB -0.02 0.09 0.04 -0.04 4.32 4.39 1jorA8 THR 41 HG23 -0.02 0.04 -0.33 -0.04 1.22 0.87 1jorA8 PRO 42 HA -0.03 0.05 0.56 -0.51 4.44 4.51 1jorA8 PRO 42 HB2 -0.01 0.12 0.03 -0.04 2.28 2.38 1jorA8 PRO 42 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 1jorA8 PRO 42 HG2 -0.01 0.18 0.27 -0.04 2.03 2.43 1jorA8 PRO 42 HG3 -0.06 0.03 0.14 -0.04 2.03 2.10 1jorA8 PRO 42 HD2 -0.04 -0.00 0.29 -0.04 3.68 3.89 1jorA8 PRO 42 HD3 -0.09 0.22 0.29 -0.04 3.65 4.03 1jorA8 GLU 43 H -0.01 0.13 0.21 -0.55 8.60 8.38 1jorA8 GLU 43 HA -0.01 -0.03 0.52 -0.75 4.29 4.01 1jorA8 GLU 43 HB2 -0.01 -0.01 0.19 -0.04 2.09 2.22 1jorA8 GLU 43 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1jorA8 GLU 43 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 1jorA8 GLU 43 HG3 -0.01 -0.04 0.10 -0.04 2.34 2.35 1jorA8 THR 44 H -0.01 0.15 0.27 -0.55 8.28 8.14 1jorA8 THR 44 HA -0.01 0.17 0.76 -0.75 4.39 4.55 1jorA8 THR 44 HB -0.02 0.15 -0.15 -0.04 4.32 4.27 1jorA8 THR 44 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 1jorA8 LYS 45 H -0.03 0.24 0.15 -0.55 8.42 8.22 1jorA8 LYS 45 HA 0.01 0.17 0.65 -0.75 4.32 4.39 1jorA8 LYS 45 HB2 0.01 -0.02 -0.26 -0.04 1.87 1.55 1jorA8 LYS 45 HB3 0.02 -0.08 -0.16 -0.04 1.79 1.53 1jorA8 LYS 45 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 1jorA8 LYS 45 HG3 0.02 0.05 0.20 -0.04 1.46 1.69 1jorA8 LYS 45 HD2 0.01 -0.06 -0.19 -0.04 1.69 1.40 1jorA8 LYS 45 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1jorA8 LYS 45 HE2 0.01 0.11 0.20 -0.04 2.99 3.27 1jorA8 LYS 45 HE3 0.00 -0.08 -0.08 -0.04 2.99 2.79 1jorA8 HIS 46 H 0.10 0.18 0.15 -0.55 8.41 8.29 1jorA8 HIS 46 HA -0.00 0.25 0.67 -0.75 4.63 4.79 1jorA8 HIS 46 HB2 0.00 -0.02 0.16 -0.04 3.26 3.36 1jorA8 HIS 46 HB3 -0.00 0.04 0.03 -0.04 3.20 3.23 1jorA8 HIS 46 HD2 0.00 0.00 0.00 -0.04 6.97 6.93 1jorA8 HIS 46 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 1jorA8 PRO 47 HA 0.05 0.16 0.48 -0.51 4.44 4.62 1jorA8 PRO 47 HB2 0.02 0.06 0.16 -0.04 2.28 2.48 1jorA8 PRO 47 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 1jorA8 PRO 47 HG2 0.03 0.06 -0.01 -0.04 2.03 2.07 1jorA8 PRO 47 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 1jorA8 PRO 47 HD2 0.07 -0.01 0.09 -0.04 3.68 3.78 1jorA8 PRO 47 HD3 0.14 0.11 0.24 -0.04 3.65 4.10 1jorA8 LYS 48 H 0.05 0.13 -1.11 -0.55 8.42 6.93 1jorA8 LYS 48 HA 0.01 0.26 0.86 -0.75 4.32 4.70 1jorA8 LYS 48 HB2 0.01 0.02 -0.14 -0.04 1.87 1.72 1jorA8 LYS 48 HB3 0.01 -0.10 0.03 -0.04 1.79 1.68 1jorA8 LYS 48 HG2 0.00 0.00 -0.08 -0.04 1.46 1.34 1jorA8 LYS 48 HG3 0.00 0.04 -0.19 -0.04 1.46 1.27 1jorA8 LYS 48 HD2 0.01 0.02 -0.11 -0.04 1.69 1.57 1jorA8 LYS 48 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1jorA8 LYS 48 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1jorA8 LYS 48 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1jorA8 LYS 49 H 0.00 0.15 -0.01 -0.55 8.42 8.01 1jorA8 LYS 49 HA -0.00 0.20 0.66 -0.75 4.32 4.43 1jorA8 LYS 49 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 1jorA8 LYS 49 HB3 -0.02 0.02 0.08 -0.04 1.79 1.84 1jorA8 LYS 49 HG2 -0.00 0.02 -0.15 -0.04 1.46 1.29 1jorA8 LYS 49 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1jorA8 LYS 49 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1jorA8 LYS 49 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 1jorA8 LYS 49 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1jorA8 LYS 49 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1jorA8 GLY 50 H 0.03 0.03 -0.71 -0.55 8.43 7.23 1jorA8 GLY 50 HA2 0.09 0.18 0.39 -0.51 4.01 4.16 1jorA8 GLY 50 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 1jorA8 VAL 51 H -0.00 0.17 0.34 -0.55 8.24 8.20 1jorA8 VAL 51 HA -0.07 0.10 0.98 -0.75 4.13 4.39 1jorA8 VAL 51 HB -0.02 -0.00 0.13 -0.04 2.12 2.19 1jorA8 VAL 51 HG13 -0.04 -0.01 0.01 -0.04 0.97 0.89 1jorA8 VAL 51 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.71 1jorA8 GLU 52 H -0.07 0.09 0.17 -0.55 8.60 8.25 1jorA8 GLU 52 HA -0.07 0.21 0.76 -0.75 4.29 4.44 1jorA8 GLU 52 HB2 -0.05 -0.04 -0.10 -0.04 2.09 1.86 1jorA8 GLU 52 HB3 -0.07 0.01 0.12 -0.04 1.99 2.01 1jorA8 GLU 52 HG2 -0.05 0.01 0.18 -0.04 2.34 2.44 1jorA8 GLU 52 HG3 -0.04 0.16 -0.11 -0.04 2.34 2.31 1jorA8 LYS 53 H -0.13 0.19 0.15 -0.55 8.42 8.08 1jorA8 LYS 53 HA -0.25 0.11 0.76 -0.75 4.32 4.18 1jorA8 LYS 53 HB2 -0.31 0.03 0.15 -0.04 1.87 1.69 1jorA8 LYS 53 HB3 -0.95 0.03 -0.01 -0.04 1.79 0.82 1jorA8 LYS 53 HG2 -0.37 0.01 0.04 -0.04 1.46 1.10 1jorA8 LYS 53 HG3 -0.21 -0.01 -0.07 -0.04 1.46 1.14 1jorA8 LYS 53 HD2 -0.15 0.02 -0.00 -0.04 1.69 1.52 1jorA8 LYS 53 HD3 -0.22 0.01 0.02 -0.04 1.68 1.44 1jorA8 LYS 53 HE2 -0.34 -0.02 -0.01 -0.04 2.99 2.58 1jorA8 LYS 53 HE3 -0.15 0.02 -0.00 -0.04 2.99 2.81 1jorA8 TYR 54 H -0.19 0.18 0.18 -0.55 8.29 7.91 1jorA8 TYR 54 HA -0.07 -0.06 0.37 -0.75 4.56 4.05 1jorA8 TYR 54 HB2 -0.08 0.26 0.03 -0.04 3.06 3.24 1jorA8 TYR 54 HB3 -0.09 -0.00 0.23 -0.04 2.98 3.07 1jorA8 TYR 54 HD2 -0.09 0.00 0.01 -0.04 7.15 7.03 1jorA8 TYR 54 HE2 -0.10 0.05 -0.04 -0.04 6.85 6.72 1jorA8 GLY 55 H -0.02 0.11 -0.57 -0.55 8.43 7.41 1jorA8 GLY 55 HA2 -0.01 0.23 0.57 -0.51 4.01 4.29 1jorA8 GLY 55 HA3 -0.04 0.05 0.22 -0.51 4.01 3.73 1jorA8 PRO 56 HA -0.03 0.12 0.40 -0.51 4.44 4.42 1jorA8 PRO 56 HB2 -0.04 0.06 0.09 -0.04 2.28 2.34 1jorA8 PRO 56 HB3 -0.13 0.08 0.05 -0.04 2.02 1.98 1jorA8 PRO 56 HG2 -0.05 0.07 0.00 -0.04 2.03 2.00 1jorA8 PRO 56 HG3 -0.13 0.12 0.08 -0.04 2.03 2.05 1jorA8 PRO 56 HD2 -0.04 0.06 0.14 -0.04 3.68 3.79 1jorA8 PRO 56 HD3 -0.08 0.13 0.18 -0.04 3.65 3.84 1jorA8 GLU 57 H 0.02 0.06 -0.87 -0.55 8.60 7.26 1jorA8 GLU 57 HA 0.04 0.21 0.55 -0.75 4.29 4.34 1jorA8 GLU 57 HB2 0.09 -0.08 0.08 -0.04 2.09 2.13 1jorA8 GLU 57 HB3 0.06 0.11 0.00 -0.04 1.99 2.12 1jorA8 GLU 57 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.21 1jorA8 GLU 57 HG3 0.07 -0.16 0.09 -0.04 2.34 2.30 1jorA8 ALA 58 H 0.03 0.22 -0.03 -0.55 8.40 8.07 1jorA8 ALA 58 HA 0.04 0.10 0.46 -0.75 4.34 4.19 1jorA8 ALA 58 HB3 -0.03 0.06 0.16 -0.04 1.41 1.57 1jorA8 SER 59 H 0.02 0.27 -0.22 -0.55 8.46 7.98 1jorA8 SER 59 HA 0.03 0.02 0.19 -0.75 4.49 3.98 1jorA8 SER 59 HB2 0.01 0.07 0.09 -0.04 3.95 4.07 1jorA8 SER 59 HB3 0.00 0.02 -0.07 -0.04 3.93 3.85 1jorA8 ALA 60 H 0.05 0.16 -0.88 -0.55 8.40 7.19 1jorA8 ALA 60 HA 0.02 0.07 0.52 -0.75 4.34 4.20 1jorA8 ALA 60 HB3 0.03 0.04 0.12 -0.04 1.41 1.57 1jorA8 PHE 61 H 0.17 0.34 -0.24 -0.55 8.34 8.07 1jorA8 PHE 61 HA -0.01 0.08 0.52 -0.75 4.62 4.45 1jorA8 PHE 61 HB2 -0.01 0.03 0.08 -0.04 3.15 3.21 1jorA8 PHE 61 HB3 -0.02 0.07 0.18 -0.04 3.06 3.25 1jorA8 PHE 61 HD2 -0.02 0.03 -0.15 -0.04 7.28 7.10 1jorA8 PHE 61 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 1jorA8 PHE 61 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 1jorA8 THR 62 H 0.12 0.39 -0.24 -0.55 8.28 8.01 1jorA8 THR 62 HA -0.09 0.08 0.55 -0.75 4.39 4.17 1jorA8 THR 62 HB 0.04 0.04 0.08 -0.04 4.32 4.45 1jorA8 THR 62 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 1jorA8 LYS 63 H -0.01 0.44 -0.13 -0.55 8.42 8.17 1jorA8 LYS 63 HA -0.03 0.02 0.39 -0.75 4.32 3.94 1jorA8 LYS 63 HB2 -0.00 0.18 0.11 -0.04 1.87 2.12 1jorA8 LYS 63 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 1jorA8 LYS 63 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1jorA8 LYS 63 HG3 -0.00 -0.08 0.04 -0.04 1.46 1.37 1jorA8 LYS 63 HD2 0.01 0.04 -0.05 -0.04 1.69 1.65 1jorA8 LYS 63 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1jorA8 LYS 63 HE2 0.01 -0.07 0.03 -0.04 2.99 2.91 1jorA8 LYS 63 HE3 0.01 0.24 0.05 -0.04 2.99 3.25 1jorA8 LYS 64 H -0.08 0.31 -0.48 -0.55 8.42 7.62 1jorA8 LYS 64 HA -0.06 0.07 0.51 -0.75 4.32 4.08 1jorA8 LYS 64 HB2 -0.04 0.09 0.16 -0.04 1.87 2.04 1jorA8 LYS 64 HB3 -0.13 -0.01 0.16 -0.04 1.79 1.78 1jorA8 LYS 64 HG2 -0.08 -0.02 -0.13 -0.04 1.46 1.18 1jorA8 LYS 64 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.35 1jorA8 LYS 64 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1jorA8 LYS 64 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 1jorA8 LYS 64 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1jorA8 LYS 64 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1jorA8 MET 65 H -0.32 0.42 -0.25 -0.55 8.47 7.77 1jorA8 MET 65 HA -0.23 0.00 0.40 -0.75 4.52 3.93 1jorA8 MET 65 HB2 -0.94 0.07 0.20 -0.04 2.15 1.44 1jorA8 MET 65 HB3 -0.44 0.06 0.17 -0.04 2.03 1.78 1jorA8 MET 65 HG2 -0.28 -0.05 0.03 -0.04 2.63 2.30 1jorA8 MET 65 HG3 -0.18 -0.05 -0.09 -0.04 2.56 2.21 1jorA8 MET 65 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1jorA8 VAL 66 H -0.13 0.34 -0.56 -0.55 8.24 7.34 1jorA8 VAL 66 HA -0.07 0.09 0.55 -0.75 4.13 3.95 1jorA8 VAL 66 HB -0.05 -0.05 -0.01 -0.04 2.12 1.97 1jorA8 VAL 66 HG13 -0.07 -0.06 -0.07 -0.04 0.97 0.74 1jorA8 VAL 66 HG23 -0.05 0.01 0.00 -0.04 0.95 0.88 1jorA8 GLU 67 H -0.07 0.26 -0.30 -0.55 8.60 7.94 1jorA8 GLU 67 HA -0.03 0.05 0.45 -0.75 4.29 4.00 1jorA8 GLU 67 HB2 -0.04 0.08 0.26 -0.04 2.09 2.34 1jorA8 GLU 67 HB3 -0.03 -0.06 -0.02 -0.04 1.99 1.85 1jorA8 GLU 67 HG2 -0.02 0.02 0.05 -0.04 2.34 2.34 1jorA8 GLU 67 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 1jorA8 ASN 68 H -0.06 0.40 -0.21 -0.55 8.53 8.11 1jorA8 ASN 68 HA -0.03 0.12 0.66 -0.75 4.76 4.76 1jorA8 ASN 68 HB2 -0.06 0.03 0.07 -0.04 2.88 2.88 1jorA8 ASN 68 HB3 -0.03 -0.06 -0.00 -0.04 2.79 2.65 1jorA8 ASN 68 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.91 1jorA8 ASN 68 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 1jorA8 ALA 69 H -0.07 0.33 -0.16 -0.55 8.40 7.95 1jorA8 ALA 69 HA -0.03 -0.07 0.41 -0.75 4.34 3.89 1jorA8 ALA 69 HB3 -0.05 -0.04 0.19 -0.04 1.41 1.47 1jorA8 LYS 70 H -0.02 0.28 0.38 -0.55 8.42 8.51 1jorA8 LYS 70 HA -0.01 0.12 0.33 -0.75 4.32 4.01 1jorA8 LYS 70 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.91 1jorA8 LYS 70 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.78 1jorA8 LYS 70 HG2 -0.01 0.07 0.05 -0.04 1.46 1.53 1jorA8 LYS 70 HG3 -0.01 0.08 0.13 -0.04 1.46 1.61 1jorA8 LYS 70 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.66 1jorA8 LYS 70 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.65 1jorA8 LYS 70 HE2 -0.01 0.07 0.04 -0.04 2.99 3.06 1jorA8 LYS 70 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.97 1jorA8 LYS 71 H -0.01 -0.04 -0.47 -0.55 8.42 7.34 1jorA8 LYS 71 HA -0.00 0.19 0.84 -0.75 4.32 4.59 1jorA8 LYS 71 HB2 0.00 -0.20 0.23 -0.04 1.87 1.87 1jorA8 LYS 71 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 1jorA8 LYS 71 HG2 -0.00 0.10 -0.12 -0.04 1.46 1.40 1jorA8 LYS 71 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.33 1jorA8 LYS 71 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 1jorA8 LYS 71 HD3 0.00 0.03 -0.04 -0.04 1.68 1.64 1jorA8 LYS 71 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1jorA8 LYS 71 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.95 1jorA8 ILE 72 H -0.01 0.29 0.09 -0.55 8.25 8.07 1jorA8 ILE 72 HA -0.00 0.19 1.01 -0.75 4.18 4.62 1jorA8 ILE 72 HB -0.03 0.21 0.26 -0.04 1.89 2.29 1jorA8 ILE 72 HG12 -0.04 -0.13 -0.05 -0.04 1.49 1.23 1jorA8 ILE 72 HG13 -0.03 0.04 -0.40 -0.04 1.21 0.79 1jorA8 ILE 72 HG23 -0.07 -0.03 -0.20 -0.04 0.93 0.60 1jorA8 ILE 72 HD13 -0.03 0.04 -0.00 -0.04 0.88 0.85 1jorA8 GLU 73 H 0.05 0.43 0.23 -0.55 8.60 8.76 1jorA8 GLU 73 HA -0.01 0.26 1.03 -0.75 4.29 4.81 1jorA8 GLU 73 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.03 1jorA8 GLU 73 HB3 -0.07 -0.04 -0.09 -0.04 1.99 1.75 1jorA8 GLU 73 HG2 -0.02 0.07 -0.20 -0.04 2.34 2.15 1jorA8 GLU 73 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.14 1jorA8 VAL 74 H -0.05 0.56 0.30 -0.55 8.24 8.50 1jorA8 VAL 74 HA 0.01 0.27 1.01 -0.75 4.13 4.67 1jorA8 VAL 74 HB -0.45 -0.02 -0.14 -0.04 2.12 1.47 1jorA8 VAL 74 HG13 -0.40 0.01 -0.34 -0.04 0.97 0.20 1jorA8 VAL 74 HG23 -0.24 -0.00 -0.09 -0.04 0.95 0.57 1jorA8 GLU 75 H 0.03 0.41 0.23 -0.55 8.60 8.72 1jorA8 GLU 75 HA -0.10 0.25 1.04 -0.75 4.29 4.73 1jorA8 GLU 75 HB2 -0.12 0.00 -0.13 -0.04 2.09 1.80 1jorA8 GLU 75 HB3 0.27 -0.12 0.11 -0.04 1.99 2.21 1jorA8 GLU 75 HG2 -0.11 0.16 0.04 -0.04 2.34 2.38 1jorA8 GLU 75 HG3 -0.10 -0.05 -0.10 -0.04 2.34 2.06 1jorA8 PHE 76 H 0.07 0.24 0.18 -0.55 8.34 8.28 1jorA8 PHE 76 HA 0.10 0.11 0.83 -0.75 4.62 4.91 1jorA8 PHE 76 HB2 0.07 -0.01 0.16 -0.04 3.15 3.32 1jorA8 PHE 76 HB3 0.07 0.15 0.06 -0.04 3.06 3.31 1jorA8 PHE 76 HD2 0.02 0.10 0.04 -0.04 7.28 7.41 1jorA8 PHE 76 HE2 -0.33 0.00 -0.10 -0.04 7.38 6.92 1jorA8 PHE 76 HZ 0.08 -0.00 -0.12 -0.04 7.32 7.24 1jorA8 ASP 77 H 0.26 0.20 0.20 -0.55 8.40 8.53 1jorA8 ASP 77 HA 0.16 0.09 0.50 -0.75 4.63 4.62 1jorA8 ASP 77 HB2 0.22 0.13 0.14 -0.04 2.71 3.15 1jorA8 ASP 77 HB3 0.15 -0.19 0.11 -0.04 2.70 2.73 1jorA8 LYS 78 H 0.09 0.04 0.17 -0.55 8.42 8.16 1jorA8 LYS 78 HA 0.10 0.22 0.63 -0.75 4.32 4.51 1jorA8 LYS 78 HB2 0.05 -0.03 0.05 -0.04 1.87 1.90 1jorA8 LYS 78 HB3 0.06 0.05 0.15 -0.04 1.79 2.00 1jorA8 LYS 78 HG2 0.07 0.04 -0.06 -0.04 1.46 1.47 1jorA8 LYS 78 HG3 0.04 -0.07 0.09 -0.04 1.46 1.48 1jorA8 LYS 78 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 1jorA8 LYS 78 HD3 0.05 0.04 0.03 -0.04 1.68 1.77 1jorA8 LYS 78 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 1jorA8 LYS 78 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1jorA8 GLY 79 H 0.10 -0.14 -0.36 -0.55 8.43 7.48 1jorA8 GLY 79 HA2 0.05 0.17 0.57 -0.51 4.01 4.28 1jorA8 GLY 79 HA3 0.07 -0.11 0.27 -0.51 4.01 3.73 1jorA8 GLN 80 H 0.05 0.04 0.10 -0.55 8.47 8.11 1jorA8 GLN 80 HA 0.02 0.07 0.45 -0.75 4.36 4.15 1jorA8 GLN 80 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 1jorA8 GLN 80 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 1jorA8 GLN 80 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 1jorA8 GLN 80 HG3 0.01 0.01 0.09 -0.04 2.39 2.45 1jorA8 GLN 80 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1jorA8 GLN 80 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1jorA8 ARG 81 H -0.00 0.07 0.22 -0.55 8.46 8.19 1jorA8 ARG 81 HA 0.08 0.19 0.75 -0.75 4.34 4.61 1jorA8 ARG 81 HB2 -0.10 0.07 0.07 -0.04 1.90 1.89 1jorA8 ARG 81 HB3 -0.09 -0.04 0.10 -0.04 1.80 1.73 1jorA8 ARG 81 HG2 -0.48 -0.01 0.11 -0.04 1.67 1.25 1jorA8 ARG 81 HG3 -0.58 0.01 0.00 -0.04 1.67 1.07 1jorA8 ARG 81 HD2 -0.13 -0.01 -0.15 -0.04 3.22 2.89 1jorA8 ARG 81 HD3 -0.16 -0.05 -0.21 -0.04 3.22 2.76 1jorA8 THR 82 H -0.01 0.02 0.15 -0.55 8.28 7.89 1jorA8 THR 82 HA -0.02 0.30 0.98 -0.75 4.39 4.90 1jorA8 THR 82 HB -0.03 -0.05 0.02 -0.04 4.32 4.22 1jorA8 THR 82 HG23 -0.07 0.01 -0.36 -0.04 1.22 0.77 1jorA8 ASP 83 H -0.01 0.18 0.20 -0.55 8.40 8.22 1jorA8 ASP 83 HA -0.02 0.28 0.80 -0.75 4.63 4.93 1jorA8 ASP 83 HB2 0.01 0.13 0.08 -0.04 2.71 2.89 1jorA8 ASP 83 HB3 0.06 -0.26 0.19 -0.04 2.70 2.65 1jorA8 LYS 84 H 0.03 0.19 0.18 -0.55 8.42 8.26 1jorA8 LYS 84 HA -0.06 0.22 0.64 -0.75 4.32 4.37 1jorA8 LYS 84 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 1jorA8 LYS 84 HB3 -0.12 0.06 0.15 -0.04 1.79 1.84 1jorA8 LYS 84 HG2 -0.06 0.02 -0.07 -0.04 1.46 1.32 1jorA8 LYS 84 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.42 1jorA8 LYS 84 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1jorA8 LYS 84 HD3 -0.07 0.01 0.04 -0.04 1.68 1.62 1jorA8 LYS 84 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.89 1jorA8 LYS 84 HE3 -0.05 0.01 0.00 -0.04 2.99 2.92 1jorA8 TYR 85 H 0.14 -0.08 -0.23 -0.55 8.29 7.57 1jorA8 TYR 85 HA -0.02 0.30 0.81 -0.75 4.56 4.90 1jorA8 TYR 85 HB2 -0.02 -0.10 0.04 -0.04 3.06 2.93 1jorA8 TYR 85 HB3 -0.02 0.05 0.06 -0.04 2.98 3.03 1jorA8 TYR 85 HD2 -0.02 -0.06 -0.03 -0.04 7.15 7.00 1jorA8 TYR 85 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1jorA8 GLY 86 H 0.02 0.13 -0.37 -0.55 8.43 7.67 1jorA8 GLY 86 HA2 -0.01 0.07 0.23 -0.51 4.01 3.78 1jorA8 GLY 86 HA3 0.01 0.18 0.50 -0.51 4.01 4.19 1jorA8 ARG 87 H 0.03 -0.19 -0.12 -0.55 8.46 7.63 1jorA8 ARG 87 HA -0.06 0.20 0.63 -0.75 4.34 4.35 1jorA8 ARG 87 HB2 -0.02 -0.02 -0.07 -0.04 1.90 1.76 1jorA8 ARG 87 HB3 -0.03 0.02 -0.05 -0.04 1.80 1.69 1jorA8 ARG 87 HG2 0.09 -0.27 -0.10 -0.04 1.67 1.35 1jorA8 ARG 87 HG3 0.01 0.06 -0.07 -0.04 1.67 1.62 1jorA8 ARG 87 HD2 0.01 0.06 -0.31 -0.04 3.22 2.95 1jorA8 ARG 87 HD3 0.10 0.24 -0.78 -0.04 3.22 2.74 1jorA8 GLY 88 H -0.31 0.35 0.07 -0.55 8.43 7.99 1jorA8 GLY 88 HA2 -0.17 0.18 0.62 -0.51 4.01 4.12 1jorA8 GLY 88 HA3 -0.92 0.09 0.39 -0.51 4.01 3.06 1jorA8 LEU 89 H 0.04 0.53 0.26 -0.55 8.37 8.65 1jorA8 LEU 89 HA -0.04 0.26 0.76 -0.75 4.35 4.58 1jorA8 LEU 89 HB2 0.05 0.08 0.03 -0.04 1.64 1.75 1jorA8 LEU 89 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1jorA8 LEU 89 HG 0.00 0.05 -0.18 -0.04 1.64 1.46 1jorA8 LEU 89 HD13 0.01 0.00 -0.19 -0.04 0.93 0.71 1jorA8 LEU 89 HD23 -0.02 0.01 -0.31 -0.04 0.89 0.52 1jorA8 ALA 90 H -0.12 0.39 0.13 -0.55 8.40 8.26 1jorA8 ALA 90 HA -0.26 0.02 0.53 -0.75 4.34 3.88 1jorA8 ALA 90 HB3 -0.40 -0.02 -0.19 -0.04 1.41 0.76 1jorA8 TYR 91 H 0.20 0.49 0.29 -0.55 8.29 8.71 1jorA8 TYR 91 HA -0.06 0.08 1.02 -0.75 4.56 4.84 1jorA8 TYR 91 HB2 0.21 0.02 0.09 -0.04 3.06 3.33 1jorA8 TYR 91 HB3 -0.19 -0.04 0.09 -0.04 2.98 2.80 1jorA8 TYR 91 HD2 0.04 0.15 0.06 -0.04 7.15 7.35 1jorA8 TYR 91 HE2 0.09 0.03 -0.10 -0.04 6.85 6.82 1jorA8 ILE 92 H -0.09 0.03 0.21 -0.55 8.25 7.86 1jorA8 ILE 92 HA -0.00 0.31 0.78 -0.75 4.18 4.52 1jorA8 ILE 92 HB -0.08 -0.15 0.09 -0.04 1.89 1.71 1jorA8 ILE 92 HG12 -0.04 -0.09 -0.02 -0.04 1.49 1.30 1jorA8 ILE 92 HG13 -0.04 0.08 -0.08 -0.04 1.21 1.13 1jorA8 ILE 92 HG23 -0.06 0.04 -0.08 -0.04 0.93 0.78 1jorA8 ILE 92 HD13 -0.10 0.03 -0.37 -0.04 0.88 0.41 1jorA8 TYR 93 H 0.11 0.55 0.20 -0.55 8.29 8.59 1jorA8 TYR 93 HA -0.02 0.15 0.73 -0.75 4.56 4.67 1jorA8 TYR 93 HB2 -0.04 0.06 0.09 -0.04 3.06 3.13 1jorA8 TYR 93 HB3 -0.03 -0.07 -0.14 -0.04 2.98 2.70 1jorA8 TYR 93 HD2 -0.04 0.11 -0.37 -0.04 7.15 6.80 1jorA8 TYR 93 HE2 -0.04 0.00 -0.12 -0.04 6.85 6.65 1jorA8 ALA 94 H -0.02 0.40 0.19 -0.55 8.40 8.42 1jorA8 ALA 94 HA -0.00 0.39 0.98 -0.75 4.34 4.95 1jorA8 ALA 94 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 1jorA8 ASP 95 H 0.01 0.60 0.33 -0.55 8.40 8.78 1jorA8 ASP 95 HA 0.00 0.00 0.37 -0.75 4.63 4.25 1jorA8 ASP 95 HB2 -0.01 0.13 -0.44 -0.04 2.71 2.34 1jorA8 ASP 95 HB3 0.00 0.01 0.24 -0.04 2.70 2.91 1jorA8 GLY 96 H 0.06 0.17 -0.50 -0.55 8.43 7.62 1jorA8 GLY 96 HA2 0.08 -0.02 0.14 -0.51 4.01 3.70 1jorA8 GLY 96 HA3 0.04 0.13 0.44 -0.51 4.01 4.11 1jorA8 LYS 97 H 0.06 0.24 -0.63 -0.55 8.42 7.53 1jorA8 LYS 97 HA 0.04 0.16 0.86 -0.75 4.32 4.63 1jorA8 LYS 97 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 1jorA8 LYS 97 HB3 0.03 -0.04 -0.08 -0.04 1.79 1.66 1jorA8 LYS 97 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.28 1jorA8 LYS 97 HG3 0.03 0.02 -0.71 -0.04 1.46 0.76 1jorA8 LYS 97 HD2 0.01 0.10 0.02 -0.04 1.69 1.78 1jorA8 LYS 97 HD3 0.03 -0.08 -0.04 -0.04 1.68 1.55 1jorA8 LYS 97 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1jorA8 LYS 97 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1jorA8 MET 98 H -0.06 0.21 0.04 -0.55 8.47 8.12 1jorA8 MET 98 HA -0.76 0.33 0.58 -0.75 4.52 3.91 1jorA8 MET 98 HB2 -0.33 0.10 0.13 -0.04 2.15 2.01 1jorA8 MET 98 HB3 -0.18 -0.04 0.21 -0.04 2.03 1.98 1jorA8 MET 98 HG2 -0.16 -0.16 0.07 -0.04 2.63 2.33 1jorA8 MET 98 HG3 -0.40 0.02 0.09 -0.04 2.56 2.23 1jorA8 MET 98 HE3 -0.44 0.01 0.01 -0.04 2.10 1.63 1jorA8 VAL 99 H -0.20 0.40 0.34 -0.55 8.24 8.23 1jorA8 VAL 99 HA 0.08 0.09 0.34 -0.75 4.13 3.89 1jorA8 VAL 99 HB -0.04 -0.07 0.07 -0.04 2.12 2.04 1jorA8 VAL 99 HG13 0.09 0.01 0.02 -0.04 0.97 1.05 1jorA8 VAL 99 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 1jorA8 ASN 100 H -0.11 0.12 -0.26 -0.55 8.53 7.73 1jorA8 ASN 100 HA -0.01 0.11 0.44 -0.75 4.76 4.54 1jorA8 ASN 100 HB2 0.01 -0.05 0.10 -0.04 2.88 2.90 1jorA8 ASN 100 HB3 0.02 0.15 0.01 -0.04 2.79 2.93 1jorA8 ASN 100 HD21 -0.06 0.32 0.14 -0.04 7.03 7.39 1jorA8 ASN 100 HD22 -0.11 -0.00 0.33 -0.04 7.74 7.92 1jorA8 GLU 101 H -0.08 0.15 -0.15 -0.55 8.60 7.97 1jorA8 GLU 101 HA -0.02 0.05 0.43 -0.75 4.29 4.00 1jorA8 GLU 101 HB2 -0.08 -0.06 0.09 -0.04 2.09 2.00 1jorA8 GLU 101 HB3 -0.06 0.10 0.03 -0.04 1.99 2.02 1jorA8 GLU 101 HG2 -0.03 -0.04 0.16 -0.04 2.34 2.38 1jorA8 GLU 101 HG3 -0.04 0.00 -0.02 -0.04 2.34 2.24 1jorA8 ALA 102 H -0.01 0.29 -0.67 -0.55 8.40 7.47 1jorA8 ALA 102 HA -0.04 0.11 0.56 -0.75 4.34 4.22 1jorA8 ALA 102 HB3 0.19 0.02 -0.01 -0.04 1.41 1.57 1jorA8 LEU 103 H -0.04 0.52 0.00 -0.55 8.37 8.31 1jorA8 LEU 103 HA -0.39 0.07 0.46 -0.75 4.35 3.74 1jorA8 LEU 103 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 1jorA8 LEU 103 HB3 -0.09 -0.02 -0.07 -0.04 1.64 1.42 1jorA8 LEU 103 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 1jorA8 LEU 103 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.99 1jorA8 LEU 103 HD23 -0.06 0.01 0.02 -0.04 0.89 0.81 1jorA8 VAL 104 H -0.06 0.34 -0.33 -0.55 8.24 7.65 1jorA8 VAL 104 HA -0.00 0.08 0.42 -0.75 4.13 3.88 1jorA8 VAL 104 HB -0.00 -0.00 0.00 -0.04 2.12 2.08 1jorA8 VAL 104 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.93 1jorA8 VAL 104 HG23 -0.01 -0.04 -0.05 -0.04 0.95 0.81 1jorA8 ARG 105 H -0.05 0.26 -0.36 -0.55 8.46 7.76 1jorA8 ARG 105 HA 0.01 0.20 0.46 -0.75 4.34 4.26 1jorA8 ARG 105 HB2 -0.02 -0.06 0.13 -0.04 1.90 1.91 1jorA8 ARG 105 HB3 -0.04 0.06 0.15 -0.04 1.80 1.93 1jorA8 ARG 105 HG2 -0.02 0.02 -0.03 -0.04 1.67 1.60 1jorA8 ARG 105 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 1jorA8 ARG 105 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1jorA8 ARG 105 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1jorA8 GLN 106 H -0.13 0.29 -0.35 -0.55 8.47 7.74 1jorA8 GLN 106 HA -0.09 0.08 0.42 -0.75 4.36 4.02 1jorA8 GLN 106 HB2 -0.33 -0.04 0.09 -0.04 2.15 1.84 1jorA8 GLN 106 HB3 -0.24 -0.07 0.00 -0.04 2.02 1.68 1jorA8 GLN 106 HG2 -0.23 0.10 0.10 -0.04 2.40 2.33 1jorA8 GLN 106 HG3 -0.65 -0.10 -0.02 -0.04 2.39 1.59 1jorA8 GLN 106 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 1jorA8 GLN 106 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1jorA8 GLY 107 H -0.05 0.14 -0.68 -0.55 8.43 7.30 1jorA8 GLY 107 HA2 0.02 0.08 0.30 -0.51 4.01 3.89 1jorA8 GLY 107 HA3 -0.06 0.15 0.55 -0.51 4.01 4.13 1jorA8 LEU 108 H -0.19 0.38 0.02 -0.55 8.37 8.03 1jorA8 LEU 108 HA -0.40 0.14 0.92 -0.75 4.35 4.26 1jorA8 LEU 108 HB2 -0.21 0.01 0.11 -0.04 1.64 1.52 1jorA8 LEU 108 HB3 -0.16 -0.14 0.19 -0.04 1.64 1.48 1jorA8 LEU 108 HG -0.22 -0.01 -0.49 -0.04 1.64 0.88 1jorA8 LEU 108 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.58 1jorA8 LEU 108 HD23 -0.18 0.04 -0.16 -0.04 0.89 0.55 1jorA8 ALA 109 H -0.24 0.22 -0.05 -0.55 8.40 7.78 1jorA8 ALA 109 HA -0.17 0.07 0.46 -0.75 4.34 3.95 1jorA8 ALA 109 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.28 1jorA8 LYS 110 H -0.07 0.37 0.30 -0.55 8.42 8.47 1jorA8 LYS 110 HA 0.10 0.18 0.74 -0.75 4.32 4.58 1jorA8 LYS 110 HB2 -0.07 -0.04 -0.16 -0.04 1.87 1.55 1jorA8 LYS 110 HB3 -0.00 0.06 -0.13 -0.04 1.79 1.68 1jorA8 LYS 110 HG2 0.22 -0.00 -0.02 -0.04 1.46 1.62 1jorA8 LYS 110 HG3 0.33 0.09 0.18 -0.04 1.46 2.01 1jorA8 LYS 110 HD2 -0.64 0.06 -0.10 -0.04 1.69 0.97 1jorA8 LYS 110 HD3 -0.23 -0.12 -0.39 -0.04 1.68 0.90 1jorA8 LYS 110 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.85 1jorA8 LYS 110 HE3 -0.40 -0.02 -0.09 -0.04 2.99 2.44 1jorA8 VAL 111 H 0.05 0.15 0.09 -0.55 8.24 7.98 1jorA8 VAL 111 HA -0.01 0.32 0.57 -0.75 4.13 4.26 1jorA8 VAL 111 HB 0.00 -0.05 0.16 -0.04 2.12 2.19 1jorA8 VAL 111 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 1jorA8 VAL 111 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1jorA8 ALA 112 H -0.05 0.14 -0.55 -0.55 8.40 7.40 1jorA8 ALA 112 HA -0.29 -0.02 0.11 -0.75 4.34 3.39 1jorA8 ALA 112 HB3 -0.04 -0.02 -0.15 -0.04 1.41 1.16 1jorA8 TYR 113 H -0.60 0.03 0.08 -0.55 8.29 7.24 1jorA8 TYR 113 HA -0.07 0.04 0.34 -0.75 4.56 4.12 1jorA8 TYR 113 HB2 0.02 -0.04 -0.01 -0.04 3.06 3.00 1jorA8 TYR 113 HB3 -0.24 0.04 0.02 -0.04 2.98 2.76 1jorA8 TYR 113 HD2 0.02 0.00 0.04 -0.04 7.15 7.17 1jorA8 TYR 113 HE2 0.02 0.01 -0.00 -0.04 6.85 6.84 1jorA8 VAL 114 H -0.04 0.12 0.16 -0.55 8.24 7.93 1jorA8 VAL 114 HA 0.04 0.14 0.83 -0.75 4.13 4.38 1jorA8 VAL 114 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 1jorA8 VAL 114 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.86 1jorA8 VAL 114 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 1jorA8 TYR 115 H 0.15 0.23 0.03 -0.55 8.29 8.16 1jorA8 TYR 115 HA 0.04 0.20 0.91 -0.75 4.56 4.96 1jorA8 TYR 115 HB2 0.05 -0.03 0.15 -0.04 3.06 3.18 1jorA8 TYR 115 HB3 0.03 0.06 0.14 -0.04 2.98 3.18 1jorA8 TYR 115 HD2 0.05 0.04 -0.07 -0.04 7.15 7.13 1jorA8 TYR 115 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 1jorA8 LYS 116 H 0.05 0.20 -0.15 -0.55 8.42 7.97 1jorA8 LYS 116 HA 0.07 -0.11 0.15 -0.75 4.32 3.68 1jorA8 LYS 116 HB2 0.05 0.05 -0.00 -0.04 1.87 1.93 1jorA8 LYS 116 HB3 0.04 0.02 0.03 -0.04 1.79 1.85 1jorA8 LYS 116 HG2 0.04 -0.05 -0.11 -0.04 1.46 1.30 1jorA8 LYS 116 HG3 0.02 0.06 -0.02 -0.04 1.46 1.48 1jorA8 LYS 116 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 1jorA8 LYS 116 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 1jorA8 LYS 116 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1jorA8 LYS 116 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1jorA8 PRO 117 HA 0.05 0.06 0.27 -0.51 4.44 4.31 1jorA8 PRO 117 HB2 0.04 -0.01 0.12 -0.04 2.28 2.39 1jorA8 PRO 117 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 1jorA8 PRO 117 HG2 0.05 0.02 -0.01 -0.04 2.03 2.04 1jorA8 PRO 117 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 1jorA8 PRO 117 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 1jorA8 PRO 117 HD3 0.05 0.17 0.30 -0.04 3.65 4.12 1jorA8 ASN 118 H 0.10 0.49 -0.08 -0.55 8.53 8.49 1jorA8 ASN 118 HA 0.10 -0.02 0.59 -0.75 4.76 4.68 1jorA8 ASN 118 HB2 0.10 0.24 0.17 -0.04 2.88 3.36 1jorA8 ASN 118 HB3 0.10 -0.03 0.19 -0.04 2.79 3.01 1jorA8 ASN 118 HD21 0.06 0.03 0.06 -0.04 7.03 7.14 1jorA8 ASN 118 HD22 0.08 0.50 0.03 -0.04 7.74 8.30 1jorA8 ASN 119 H 0.09 0.41 0.02 -0.55 8.53 8.52 1jorA8 ASN 119 HA 0.20 0.07 0.29 -0.75 4.76 4.57 1jorA8 ASN 119 HB2 0.09 -0.04 0.06 -0.04 2.88 2.95 1jorA8 ASN 119 HB3 0.09 0.19 -0.33 -0.04 2.79 2.70 1jorA8 ASN 119 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 1jorA8 ASN 119 HD22 0.03 0.05 -0.06 -0.04 7.74 7.72 1jorA8 THR 120 H 0.10 0.16 0.13 -0.55 8.28 8.12 1jorA8 THR 120 HA -0.06 0.15 0.50 -0.75 4.39 4.23 1jorA8 THR 120 HB -0.06 0.01 0.18 -0.04 4.32 4.41 1jorA8 THR 120 HG23 -0.32 0.00 -0.02 -0.04 1.22 0.84 1jorA8 HIS 121 H 0.03 0.05 -0.36 -0.55 8.41 7.58 1jorA8 HIS 121 HA -0.05 0.23 0.78 -0.75 4.63 4.83 1jorA8 HIS 121 HB2 -0.35 0.00 0.04 -0.04 3.26 2.91 1jorA8 HIS 121 HB3 -0.10 -0.02 0.17 -0.04 3.20 3.21 1jorA8 HIS 121 HD2 -0.77 -0.01 -0.07 -0.04 6.97 6.09 1jorA8 HIS 121 HE1 -0.06 0.05 -0.04 -0.04 7.75 7.66 1jorA8 GLU 122 H 0.05 0.40 -0.53 -0.55 8.60 7.98 1jorA8 GLU 122 HA 0.08 0.14 0.49 -0.75 4.29 4.25 1jorA8 GLU 122 HB2 0.05 0.20 0.11 -0.04 2.09 2.42 1jorA8 GLU 122 HB3 0.03 -0.07 0.13 -0.04 1.99 2.04 1jorA8 GLU 122 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 1jorA8 GLU 122 HG3 0.04 0.02 -0.01 -0.04 2.34 2.34 1jorA8 GLN 123 H 0.03 0.22 0.04 -0.55 8.47 8.21 1jorA8 GLN 123 HA 0.01 0.08 0.33 -0.75 4.36 4.02 1jorA8 GLN 123 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 1jorA8 GLN 123 HB3 0.01 0.06 -0.04 -0.04 2.02 2.01 1jorA8 GLN 123 HG2 -0.00 0.05 0.04 -0.04 2.40 2.45 1jorA8 GLN 123 HG3 0.00 -0.02 0.06 -0.04 2.39 2.39 1jorA8 GLN 123 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1jorA8 GLN 123 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 1jorA8 LEU 124 H 0.06 0.00 -0.94 -0.55 8.37 6.94 1jorA8 LEU 124 HA 0.02 0.08 0.41 -0.75 4.35 4.11 1jorA8 LEU 124 HB2 0.08 0.01 0.03 -0.04 1.64 1.72 1jorA8 LEU 124 HB3 0.07 0.18 0.03 -0.04 1.64 1.88 1jorA8 LEU 124 HG -0.03 -0.03 -0.08 -0.04 1.64 1.46 1jorA8 LEU 124 HD13 -0.09 0.01 0.01 -0.04 0.93 0.81 1jorA8 LEU 124 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 1jorA8 LEU 125 H 0.05 0.45 -0.02 -0.55 8.37 8.30 1jorA8 LEU 125 HA 0.01 0.01 0.50 -0.75 4.35 4.11 1jorA8 LEU 125 HB2 0.04 0.08 0.12 -0.04 1.64 1.85 1jorA8 LEU 125 HB3 0.03 -0.02 0.11 -0.04 1.64 1.72 1jorA8 LEU 125 HG 0.08 0.11 0.14 -0.04 1.64 1.93 1jorA8 LEU 125 HD13 0.13 0.00 -0.01 -0.04 0.93 1.01 1jorA8 LEU 125 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.74 1jorA8 ARG 126 H 0.01 0.34 -0.55 -0.55 8.46 7.71 1jorA8 ARG 126 HA -0.03 0.09 0.52 -0.75 4.34 4.16 1jorA8 ARG 126 HB2 -0.01 -0.03 -0.04 -0.04 1.90 1.79 1jorA8 ARG 126 HB3 -0.01 0.09 0.10 -0.04 1.80 1.94 1jorA8 ARG 126 HG2 -0.04 0.02 -0.16 -0.04 1.67 1.45 1jorA8 ARG 126 HG3 -0.04 0.00 0.05 -0.04 1.67 1.64 1jorA8 ARG 126 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1jorA8 ARG 126 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1jorA8 LYS 127 H -0.01 0.43 -0.13 -0.55 8.42 8.15 1jorA8 LYS 127 HA -0.04 0.10 0.57 -0.75 4.32 4.19 1jorA8 LYS 127 HB2 -0.01 0.09 0.23 -0.04 1.87 2.14 1jorA8 LYS 127 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1jorA8 LYS 127 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.36 1jorA8 LYS 127 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1jorA8 LYS 127 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1jorA8 LYS 127 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1jorA8 LYS 127 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1jorA8 LYS 127 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1jorA8 SER 128 H -0.02 0.42 -0.01 -0.55 8.46 8.31 1jorA8 SER 128 HA -0.03 0.08 0.47 -0.75 4.49 4.26 1jorA8 SER 128 HB2 -0.02 0.06 0.17 -0.04 3.95 4.13 1jorA8 SER 128 HB3 -0.01 0.00 -0.09 -0.04 3.93 3.79 1jorA8 GLU 129 H -0.03 0.32 -0.35 -0.55 8.60 7.99 1jorA8 GLU 129 HA 0.02 0.18 0.46 -0.75 4.29 4.19 1jorA8 GLU 129 HB2 0.02 0.05 0.17 -0.04 2.09 2.28 1jorA8 GLU 129 HB3 -0.05 0.03 0.12 -0.04 1.99 2.05 1jorA8 GLU 129 HG2 -0.04 -0.03 0.15 -0.04 2.34 2.39 1jorA8 GLU 129 HG3 0.17 -0.06 0.11 -0.04 2.34 2.52 1jorA8 ALA 130 H -0.09 0.24 -0.53 -0.55 8.40 7.47 1jorA8 ALA 130 HA -0.25 0.03 0.47 -0.75 4.34 3.83 1jorA8 ALA 130 HB3 -0.10 0.01 0.15 -0.04 1.41 1.43 1jorA8 GLN 131 H -0.09 0.50 -0.15 -0.55 8.47 8.18 1jorA8 GLN 131 HA -0.08 0.04 0.42 -0.75 4.36 3.98 1jorA8 GLN 131 HB2 -0.05 0.15 0.21 -0.04 2.15 2.42 1jorA8 GLN 131 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.96 1jorA8 GLN 131 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.36 1jorA8 GLN 131 HG3 -0.05 -0.02 0.04 -0.04 2.39 2.33 1jorA8 GLN 131 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 1jorA8 GLN 131 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.60 1jorA8 ALA 132 H -0.09 0.38 -0.31 -0.55 8.40 7.83 1jorA8 ALA 132 HA 0.04 0.05 0.44 -0.75 4.34 4.12 1jorA8 ALA 132 HB3 0.21 0.05 0.16 -0.04 1.41 1.78 1jorA8 LYS 133 H -0.60 0.52 -0.15 -0.55 8.42 7.64 1jorA8 LYS 133 HA -0.79 -0.06 0.46 -0.75 4.32 3.17 1jorA8 LYS 133 HB2 -0.62 0.13 0.15 -0.04 1.87 1.49 1jorA8 LYS 133 HB3 -0.62 -0.02 0.09 -0.04 1.79 1.19 1jorA8 LYS 133 HG2 -3.25 -0.07 0.07 -0.04 1.46 -1.83 1jorA8 LYS 133 HG3 -2.48 0.05 0.14 -0.04 1.46 -0.87 1jorA8 LYS 133 HD2 -1.10 -0.08 0.02 -0.04 1.69 0.48 1jorA8 LYS 133 HD3 -0.66 0.05 -0.01 -0.04 1.68 1.01 1jorA8 LYS 133 HE2 -0.35 -0.04 0.00 -0.04 2.99 2.56 1jorA8 LYS 133 HE3 -0.50 0.04 0.02 -0.04 2.99 2.51 1jorA8 LYS 134 H -0.21 0.24 -0.72 -0.55 8.42 7.18 1jorA8 LYS 134 HA -0.09 0.05 0.52 -0.75 4.32 4.04 1jorA8 LYS 134 HB2 -0.10 -0.00 0.09 -0.04 1.87 1.82 1jorA8 LYS 134 HB3 -0.08 0.16 0.19 -0.04 1.79 2.02 1jorA8 LYS 134 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 1jorA8 LYS 134 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.35 1jorA8 LYS 134 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.56 1jorA8 LYS 134 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 1jorA8 LYS 134 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1jorA8 LYS 134 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1jorA8 GLU 135 H -0.04 0.37 -0.16 -0.55 8.60 8.23 1jorA8 GLU 135 HA 0.01 0.12 0.69 -0.75 4.29 4.36 1jorA8 GLU 135 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 1jorA8 GLU 135 HB3 0.03 -0.05 0.01 -0.04 1.99 1.93 1jorA8 GLU 135 HG2 0.01 -0.05 0.01 -0.04 2.34 2.26 1jorA8 GLU 135 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 1jorA8 LYS 136 H 0.05 0.20 -0.39 -0.55 8.42 7.73 1jorA8 LYS 136 HA 0.26 -0.06 -0.12 -0.75 4.32 3.64 1jorA8 LYS 136 HB2 0.07 0.08 0.22 -0.04 1.87 2.20 1jorA8 LYS 136 HB3 0.10 0.09 -0.06 -0.04 1.79 1.89 1jorA8 LYS 136 HG2 0.05 -0.03 -0.15 -0.04 1.46 1.29 1jorA8 LYS 136 HG3 0.04 0.04 -0.60 -0.04 1.46 0.90 1jorA8 LYS 136 HD2 0.02 -0.03 -0.44 -0.04 1.69 1.21 1jorA8 LYS 136 HD3 0.03 -0.04 -0.12 -0.04 1.68 1.51 1jorA8 LYS 136 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1jorA8 LYS 136 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 1jorA8 LEU 137 H 0.29 0.30 -0.07 -0.55 8.37 8.35 1jorA8 LEU 137 HA 0.07 0.17 0.74 -0.75 4.35 4.57 1jorA8 LEU 137 HB2 0.13 0.00 0.05 -0.04 1.64 1.77 1jorA8 LEU 137 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 1jorA8 LEU 137 HG 0.11 -0.03 -0.15 -0.04 1.64 1.53 1jorA8 LEU 137 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 1jorA8 LEU 137 HD23 0.04 0.07 -0.20 -0.04 0.89 0.76 1jorA8 ASN 138 H 0.03 0.18 0.17 -0.55 8.53 8.37 1jorA8 ASN 138 HA 0.11 0.01 0.37 -0.75 4.76 4.49 1jorA8 ASN 138 HB2 -0.36 0.28 0.17 -0.04 2.88 2.93 1jorA8 ASN 138 HB3 -0.77 -0.12 0.36 -0.04 2.79 2.22 1jorA8 ASN 138 HD21 -0.08 0.09 -0.11 -0.04 7.03 6.88 1jorA8 ASN 138 HD22 -0.06 -0.05 -0.03 -0.04 7.74 7.56 1jorA8 ILE 139 H -0.74 0.34 0.29 -0.55 8.25 7.59 1jorA8 ILE 139 HA -0.18 0.03 0.36 -0.75 4.18 3.64 1jorA8 ILE 139 HB -1.38 0.04 0.07 -0.04 1.89 0.58 1jorA8 ILE 139 HG12 -0.53 -0.01 0.01 -0.04 1.49 0.92 1jorA8 ILE 139 HG13 -0.92 -0.08 0.13 -0.04 1.21 0.31 1jorA8 ILE 139 HG23 -0.37 -0.00 -0.03 -0.04 0.93 0.49 1jorA8 ILE 139 HD13 -0.84 0.10 0.02 -0.04 0.88 0.12 1jorA8 TRP 140 H -0.80 0.36 -0.20 -0.55 7.97 6.78 1jorA8 TRP 140 HA -0.03 0.04 0.34 -0.75 4.62 4.22 1jorA8 TRP 140 HB2 -0.04 -0.09 -0.04 -0.04 3.23 3.01 1jorA8 TRP 140 HB3 -0.03 0.08 0.11 -0.04 3.23 3.35 1jorA8 TRP 140 HD1 -0.07 0.05 -0.11 -0.04 7.22 7.05 1jorA8 TRP 140 HE1 -0.08 0.05 0.08 -0.04 10.20 10.21 1jorA8 TRP 140 HE3 -0.03 0.02 -0.05 -0.04 7.59 7.48 1jorA8 TRP 140 HZ2 -0.07 0.00 0.11 -0.04 7.44 7.44 1jorA8 TRP 140 HZ3 -0.04 0.00 -0.03 -0.04 7.13 7.03 1jorA8 TRP 140 HH2 -0.06 -0.05 0.01 -0.04 7.19 7.05 1jorA8 SER 141 H 0.07 0.18 -1.27 -0.55 8.46 6.89 1jorA8 SER 141 HA 0.10 0.16 0.42 -0.75 4.49 4.41 1jorA8 SER 141 HB2 0.07 -0.06 0.11 -0.04 3.95 4.03 1jorA8 SER 141 HB3 0.07 0.06 0.01 -0.04 3.93 4.03 1jorA8 GLU 142 H 0.05 0.37 -0.42 -0.55 8.60 8.06 1jorA8 GLU 142 HA 0.04 0.16 0.73 -0.75 4.29 4.47 1jorA8 GLU 142 HB2 0.04 0.05 0.06 -0.04 2.09 2.20 1jorA8 GLU 142 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 1jorA8 GLU 142 HG2 0.02 0.01 -0.02 -0.04 2.34 2.32 1jorA8 GLU 142 HG3 0.05 -0.01 -0.18 -0.04 2.34 2.16 1jorA8 ASP 143 H 0.12 0.31 -0.24 -0.55 8.40 8.05 1jorA8 ASP 143 HA 0.09 0.03 0.47 -0.75 4.63 4.48 1jorA8 ASP 143 HB2 0.27 0.03 -0.01 -0.04 2.71 2.96 1jorA8 ASP 143 HB3 0.35 0.08 0.06 -0.04 2.70 3.15 1jorA8 ASN 144 H 0.08 0.19 -0.87 -0.55 8.53 7.38 1jorA8 ASN 144 HA 0.05 0.13 0.77 -0.75 4.76 4.96 1jorA8 ASN 144 HB2 0.07 0.10 -0.01 -0.04 2.88 2.99 1jorA8 ASN 144 HB3 0.05 0.05 0.08 -0.04 2.79 2.93 1jorA8 ASN 144 HD21 0.01 -0.05 0.04 -0.04 7.03 7.00 1jorA8 ASN 144 HD22 0.02 -0.02 0.19 -0.04 7.74 7.89 1jorA8 ALA 145 H 0.04 0.24 -0.61 -0.55 8.40 7.53 1jorA8 ALA 145 HA 0.02 0.11 0.62 -0.75 4.34 4.34 1jorA8 ALA 145 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1jorA8 ASP 146 H 0.02 0.19 -0.20 -0.55 8.40 7.87 1jorA8 ASP 146 HA 0.02 0.29 0.79 -0.75 4.63 4.97 1jorA8 ASP 146 HB2 0.03 0.02 -0.12 -0.04 2.71 2.60 1jorA8 ASP 146 HB3 0.02 -0.04 0.20 -0.04 2.70 2.85 1jorA8 SER 147 H 0.01 0.25 -0.19 -0.55 8.46 7.98 1jorA8 SER 147 HA 0.01 0.15 0.68 -0.75 4.49 4.57 1jorA8 SER 147 HB2 0.01 -0.00 0.17 -0.04 3.95 4.09 1jorA8 SER 147 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1jorA8 GLY 148 H 0.01 0.25 -0.64 -0.55 8.43 7.50 1jorA8 GLY 148 HA2 0.01 -0.05 0.28 -0.51 4.01 3.74 1jorA8 GLY 148 HA3 0.01 0.21 0.88 -0.51 4.01 4.60 1jorA8 GLN 149 H 0.01 0.09 0.01 -0.55 8.47 8.03 1jorA8 GLN 149 HA 0.01 0.04 0.19 -0.75 4.36 3.85 1jorA8 GLN 149 HB2 0.01 -0.04 -0.13 -0.04 2.15 1.94 1jorA8 GLN 149 HB3 0.01 0.16 -0.07 -0.04 2.02 2.08 1jorA8 GLN 149 HG2 0.01 0.02 0.05 -0.04 2.40 2.44 1jorA8 GLN 149 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1jorA8 GLN 149 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1jorA8 GLN 149 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63