============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 35 0.840 10.054 4.323 -3.718 -99.200 -91.000 TYR 43 0.840 -3.986 -6.966 3.099 -99.200 -91.000 TYR 53 0.840 -6.968 -0.755 -1.068 -99.200 -91.000 TYR 54 0.840 -3.644 2.613 6.322 -99.200 -91.000 TYR 64 0.840 10.451 -4.861 4.788 -99.200 -91.000 HIS 66 0.900 4.416 0.959 6.801 -99.200 -91.000 PHE 70 1.000 -10.542 6.628 -1.004 -99.200 -91.000 TYR 85 0.840 4.601 8.312 -0.333 -99.200 -91.000 PHE 98 1.000 1.205 4.943 6.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvdA12 MET 6 HA -0.01 -0.11 0.19 -0.75 4.52 3.84 1dvdA12 MET 6 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.18 1dvdA12 MET 6 HB3 -0.01 -0.01 -0.02 -0.04 2.03 1.95 1dvdA12 MET 6 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 1dvdA12 MET 6 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 1dvdA12 MET 6 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 1dvdA12 ILE 7 H -0.01 0.06 -0.07 -0.55 8.25 7.68 1dvdA12 ILE 7 HA -0.01 -0.01 0.36 -0.75 4.18 3.77 1dvdA12 ILE 7 HB -0.01 0.23 0.24 -0.04 1.89 2.31 1dvdA12 ILE 7 HG12 0.00 0.04 -0.16 -0.04 1.49 1.34 1dvdA12 ILE 7 HG13 -0.00 -0.04 -0.08 -0.04 1.21 1.05 1dvdA12 ILE 7 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.69 1dvdA12 ILE 7 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.79 1dvdA12 PRO 8 HA -0.00 0.11 0.54 -0.51 4.44 4.58 1dvdA12 PRO 8 HB2 -0.01 -0.01 0.18 -0.04 2.28 2.40 1dvdA12 PRO 8 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1dvdA12 PRO 8 HG2 -0.01 -0.01 0.16 -0.04 2.03 2.13 1dvdA12 PRO 8 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1dvdA12 PRO 8 HD2 -0.02 0.15 0.13 -0.04 3.68 3.91 1dvdA12 PRO 8 HD3 -0.01 0.09 0.11 -0.04 3.65 3.80 1dvdA12 GLY 9 H -0.01 0.06 0.12 -0.55 8.43 8.05 1dvdA12 GLY 9 HA2 -0.02 -0.06 0.49 -0.51 4.01 3.91 1dvdA12 GLY 9 HA3 0.01 0.17 0.53 -0.51 4.01 4.20 1dvdA12 GLY 10 H -0.02 0.01 0.08 -0.55 8.43 7.95 1dvdA12 GLY 10 HA2 -0.01 0.29 0.84 -0.51 4.01 4.62 1dvdA12 GLY 10 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.75 1dvdA12 LEU 11 H 0.02 0.14 -0.25 -0.55 8.37 7.73 1dvdA12 LEU 11 HA 0.03 0.08 0.33 -0.75 4.35 4.03 1dvdA12 LEU 11 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 1dvdA12 LEU 11 HB3 0.04 0.05 -0.10 -0.04 1.64 1.59 1dvdA12 LEU 11 HG 0.15 0.01 0.02 -0.04 1.64 1.79 1dvdA12 LEU 11 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.84 1dvdA12 LEU 11 HD23 0.10 -0.04 -0.17 -0.04 0.89 0.75 1dvdA12 SER 12 H -0.02 0.01 0.24 -0.55 8.46 8.14 1dvdA12 SER 12 HA -0.02 0.16 0.82 -0.75 4.49 4.70 1dvdA12 SER 12 HB2 -0.05 -0.05 0.17 -0.04 3.95 3.98 1dvdA12 SER 12 HB3 -0.07 0.05 0.08 -0.04 3.93 3.95 1dvdA12 GLU 13 H -0.03 0.06 0.13 -0.55 8.60 8.21 1dvdA12 GLU 13 HA -0.02 0.05 0.28 -0.75 4.29 3.85 1dvdA12 GLU 13 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 1dvdA12 GLU 13 HB3 -0.03 0.06 -0.09 -0.04 1.99 1.89 1dvdA12 GLU 13 HG2 -0.01 -0.08 0.13 -0.04 2.34 2.34 1dvdA12 GLU 13 HG3 -0.01 0.02 0.06 -0.04 2.34 2.38 1dvdA12 ALA 14 H -0.02 0.09 0.09 -0.55 8.40 8.02 1dvdA12 ALA 14 HA -0.07 0.12 0.51 -0.75 4.34 4.14 1dvdA12 ALA 14 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1dvdA12 LYS 15 H -0.37 0.45 0.27 -0.55 8.42 8.21 1dvdA12 LYS 15 HA -0.09 0.08 0.50 -0.75 4.32 4.05 1dvdA12 LYS 15 HB2 -1.68 0.14 0.22 -0.04 1.87 0.51 1dvdA12 LYS 15 HB3 -0.15 0.02 -0.01 -0.04 1.79 1.62 1dvdA12 LYS 15 HG2 -0.25 0.03 0.01 -0.04 1.46 1.21 1dvdA12 LYS 15 HG3 -0.18 -0.06 0.03 -0.04 1.46 1.22 1dvdA12 LYS 15 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 1dvdA12 LYS 15 HD3 -0.01 0.09 0.05 -0.04 1.68 1.76 1dvdA12 LYS 15 HE2 -0.05 0.08 -0.21 -0.04 2.99 2.77 1dvdA12 LYS 15 HE3 -0.09 -0.03 -0.22 -0.04 2.99 2.61 1dvdA12 PRO 16 HA 0.13 0.07 0.59 -0.51 4.44 4.72 1dvdA12 PRO 16 HB2 0.08 0.09 0.12 -0.04 2.28 2.54 1dvdA12 PRO 16 HB3 0.06 -0.00 0.19 -0.04 2.02 2.23 1dvdA12 PRO 16 HG2 0.08 0.01 0.16 -0.04 2.03 2.24 1dvdA12 PRO 16 HG3 0.05 0.00 0.15 -0.04 2.03 2.19 1dvdA12 PRO 16 HD2 0.08 0.01 0.24 -0.04 3.68 3.97 1dvdA12 PRO 16 HD3 0.02 0.23 0.33 -0.04 3.65 4.19 1dvdA12 ALA 17 H 0.20 0.31 -0.18 -0.55 8.40 8.18 1dvdA12 ALA 17 HA -0.03 -0.10 0.11 -0.75 4.34 3.57 1dvdA12 ALA 17 HB3 0.02 0.05 -0.34 -0.04 1.41 1.10 1dvdA12 THR 18 H -0.19 -0.12 0.18 -0.55 8.28 7.60 1dvdA12 THR 18 HA -0.03 0.29 0.66 -0.75 4.39 4.56 1dvdA12 THR 18 HB -0.03 0.10 0.18 -0.04 4.32 4.53 1dvdA12 THR 18 HG23 -0.06 0.15 -0.32 -0.04 1.22 0.94 1dvdA12 PRO 19 HA -0.05 0.15 0.45 -0.51 4.44 4.48 1dvdA12 PRO 19 HB2 -0.04 0.06 0.01 -0.04 2.28 2.27 1dvdA12 PRO 19 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 1dvdA12 PRO 19 HG2 -0.03 0.04 0.07 -0.04 2.03 2.06 1dvdA12 PRO 19 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 1dvdA12 PRO 19 HD2 -0.04 0.09 0.23 -0.04 3.68 3.92 1dvdA12 PRO 19 HD3 -0.03 0.23 0.20 -0.04 3.65 4.02 1dvdA12 GLU 20 H -0.10 0.12 -0.22 -0.55 8.60 7.85 1dvdA12 GLU 20 HA -0.10 0.20 0.54 -0.75 4.29 4.17 1dvdA12 GLU 20 HB2 -0.13 -0.02 0.04 -0.04 2.09 1.93 1dvdA12 GLU 20 HB3 -0.09 0.07 0.00 -0.04 1.99 1.93 1dvdA12 GLU 20 HG2 -0.06 -0.01 -0.08 -0.04 2.34 2.15 1dvdA12 GLU 20 HG3 -0.05 0.02 0.03 -0.04 2.34 2.29 1dvdA12 ILE 21 H -0.26 0.05 -0.16 -0.55 8.25 7.33 1dvdA12 ILE 21 HA -0.27 0.12 0.37 -0.75 4.18 3.64 1dvdA12 ILE 21 HB -0.23 -0.06 0.16 -0.04 1.89 1.72 1dvdA12 ILE 21 HG12 -0.50 -0.10 0.08 -0.04 1.49 0.93 1dvdA12 ILE 21 HG13 -1.54 0.22 -0.11 -0.04 1.21 -0.26 1dvdA12 ILE 21 HG23 -0.17 0.04 -0.11 -0.04 0.93 0.64 1dvdA12 ILE 21 HD13 -0.97 0.00 -0.11 -0.04 0.88 -0.23 1dvdA12 GLN 22 H -0.13 0.47 -0.10 -0.55 8.47 8.17 1dvdA12 GLN 22 HA -0.07 0.01 0.41 -0.75 4.36 3.96 1dvdA12 GLN 22 HB2 -0.06 -0.02 0.15 -0.04 2.15 2.19 1dvdA12 GLN 22 HB3 -0.07 0.10 0.11 -0.04 2.02 2.13 1dvdA12 GLN 22 HG2 -0.04 0.01 -0.03 -0.04 2.40 2.30 1dvdA12 GLN 22 HG3 -0.05 0.01 -0.18 -0.04 2.39 2.13 1dvdA12 GLN 22 HE21 -0.04 0.02 -0.41 -0.04 6.97 6.50 1dvdA12 GLN 22 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 1dvdA12 GLU 23 H -0.12 0.02 -1.28 -0.55 8.60 6.68 1dvdA12 GLU 23 HA -0.07 0.05 0.48 -0.75 4.29 3.99 1dvdA12 GLU 23 HB2 -0.10 0.19 0.36 -0.04 2.09 2.51 1dvdA12 GLU 23 HB3 -0.12 -0.01 0.04 -0.04 1.99 1.86 1dvdA12 GLU 23 HG2 -0.07 -0.04 -0.01 -0.04 2.34 2.18 1dvdA12 GLU 23 HG3 -0.06 -0.01 0.04 -0.04 2.34 2.27 1dvdA12 ILE 24 H -0.17 0.54 -0.01 -0.55 8.25 8.06 1dvdA12 ILE 24 HA -0.19 0.04 0.36 -0.75 4.18 3.63 1dvdA12 ILE 24 HB -0.19 0.13 0.18 -0.04 1.89 1.97 1dvdA12 ILE 24 HG12 -1.10 -0.03 -0.07 -0.04 1.49 0.26 1dvdA12 ILE 24 HG13 -0.46 -0.02 -0.02 -0.04 1.21 0.68 1dvdA12 ILE 24 HG23 -0.17 -0.02 -0.21 -0.04 0.93 0.48 1dvdA12 ILE 24 HD13 -0.43 0.02 -0.10 -0.04 0.88 0.33 1dvdA12 VAL 25 H -0.09 0.48 -0.11 -0.55 8.24 7.97 1dvdA12 VAL 25 HA -0.03 0.06 0.36 -0.75 4.13 3.76 1dvdA12 VAL 25 HB -0.02 -0.01 0.04 -0.04 2.12 2.09 1dvdA12 VAL 25 HG13 -0.06 0.00 0.07 -0.04 0.97 0.94 1dvdA12 VAL 25 HG23 -0.05 0.00 -0.08 -0.04 0.95 0.78 1dvdA12 ASP 26 H -0.06 0.43 -0.35 -0.55 8.40 7.88 1dvdA12 ASP 26 HA -0.04 -0.00 0.52 -0.75 4.63 4.36 1dvdA12 ASP 26 HB2 -0.04 -0.06 0.17 -0.04 2.71 2.74 1dvdA12 ASP 26 HB3 -0.05 0.11 0.22 -0.04 2.70 2.93 1dvdA12 LYS 27 H -0.06 0.12 -0.91 -0.55 8.42 7.01 1dvdA12 LYS 27 HA -0.04 0.09 0.70 -0.75 4.32 4.32 1dvdA12 LYS 27 HB2 -0.07 0.15 0.06 -0.04 1.87 1.97 1dvdA12 LYS 27 HB3 -0.08 -0.01 0.04 -0.04 1.79 1.70 1dvdA12 LYS 27 HG2 -0.06 -0.10 -0.07 -0.04 1.46 1.19 1dvdA12 LYS 27 HG3 -0.03 -0.01 0.12 -0.04 1.46 1.50 1dvdA12 LYS 27 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.61 1dvdA12 LYS 27 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.50 1dvdA12 LYS 27 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1dvdA12 LYS 27 HE3 -0.03 0.06 0.07 -0.04 2.99 3.05 1dvdA12 VAL 28 H -0.04 0.22 -0.38 -0.55 8.24 7.49 1dvdA12 VAL 28 HA -0.01 0.13 0.83 -0.75 4.13 4.34 1dvdA12 VAL 28 HB 0.00 -0.07 -0.03 -0.04 2.12 1.99 1dvdA12 VAL 28 HG13 -0.00 -0.04 -0.32 -0.04 0.97 0.56 1dvdA12 VAL 28 HG23 -0.03 0.11 0.01 -0.04 0.95 1.00 1dvdA12 LYS 29 H -0.03 0.35 -0.04 -0.55 8.42 8.14 1dvdA12 LYS 29 HA -0.04 -0.01 0.32 -0.75 4.32 3.84 1dvdA12 LYS 29 HB2 -0.02 0.03 0.09 -0.04 1.87 1.94 1dvdA12 LYS 29 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 1dvdA12 LYS 29 HG2 0.03 0.01 -0.34 -0.04 1.46 1.12 1dvdA12 LYS 29 HG3 0.07 -0.06 -0.12 -0.04 1.46 1.31 1dvdA12 LYS 29 HD2 0.04 0.02 -0.18 -0.04 1.69 1.53 1dvdA12 LYS 29 HD3 0.01 0.01 -0.14 -0.04 1.68 1.52 1dvdA12 LYS 29 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1dvdA12 LYS 29 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1dvdA12 PRO 30 HA 0.03 0.10 0.43 -0.51 4.44 4.48 1dvdA12 PRO 30 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 1dvdA12 PRO 30 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1dvdA12 PRO 30 HG2 0.00 0.10 -0.10 -0.04 2.03 1.99 1dvdA12 PRO 30 HG3 -0.00 0.07 -0.05 -0.04 2.03 2.01 1dvdA12 PRO 30 HD2 -0.01 -0.02 -0.75 -0.04 3.68 2.86 1dvdA12 PRO 30 HD3 -0.00 0.16 -0.07 -0.04 3.65 3.70 1dvdA12 GLN 31 H 0.01 0.21 -0.29 -0.55 8.47 7.85 1dvdA12 GLN 31 HA 0.02 0.04 0.46 -0.75 4.36 4.13 1dvdA12 GLN 31 HB2 0.01 0.04 0.16 -0.04 2.15 2.32 1dvdA12 GLN 31 HB3 0.03 -0.04 0.20 -0.04 2.02 2.17 1dvdA12 GLN 31 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 1dvdA12 GLN 31 HG3 0.01 0.06 0.10 -0.04 2.39 2.52 1dvdA12 GLN 31 HE21 0.02 0.03 0.07 -0.04 6.97 7.05 1dvdA12 GLN 31 HE22 0.02 -0.01 0.04 -0.04 7.69 7.70 1dvdA12 LEU 32 H 0.01 0.29 -0.90 -0.55 8.37 7.23 1dvdA12 LEU 32 HA -0.13 0.08 0.73 -0.75 4.35 4.27 1dvdA12 LEU 32 HB2 -0.02 0.23 0.10 -0.04 1.64 1.92 1dvdA12 LEU 32 HB3 0.05 -0.09 -0.08 -0.04 1.64 1.47 1dvdA12 LEU 32 HG -0.15 0.01 -0.21 -0.04 1.64 1.25 1dvdA12 LEU 32 HD13 -0.18 -0.03 -0.21 -0.04 0.93 0.47 1dvdA12 LEU 32 HD23 -0.58 -0.02 -0.06 -0.04 0.89 0.19 1dvdA12 GLU 33 H 0.09 0.49 0.09 -0.55 8.60 8.73 1dvdA12 GLU 33 HA -0.04 -0.21 0.39 -0.75 4.29 3.69 1dvdA12 GLU 33 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1dvdA12 GLU 33 HB3 -0.01 0.02 0.13 -0.04 1.99 2.08 1dvdA12 GLU 33 HG2 0.05 -0.12 -0.19 -0.04 2.34 2.03 1dvdA12 GLU 33 HG3 0.11 0.05 -0.06 -0.04 2.34 2.39 1dvdA12 GLU 34 H 0.02 0.07 -0.92 -0.55 8.60 7.22 1dvdA12 GLU 34 HA 0.01 0.17 0.72 -0.75 4.29 4.43 1dvdA12 GLU 34 HB2 0.02 0.12 0.04 -0.04 2.09 2.22 1dvdA12 GLU 34 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 1dvdA12 GLU 34 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.24 1dvdA12 GLU 34 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1dvdA12 LYS 35 H 0.02 0.23 -0.03 -0.55 8.42 8.09 1dvdA12 LYS 35 HA 0.06 0.10 0.53 -0.75 4.32 4.26 1dvdA12 LYS 35 HB2 0.07 0.13 0.23 -0.04 1.87 2.27 1dvdA12 LYS 35 HB3 0.18 0.00 -0.01 -0.04 1.79 1.92 1dvdA12 LYS 35 HG2 0.13 -0.01 0.04 -0.04 1.46 1.57 1dvdA12 LYS 35 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 1dvdA12 LYS 35 HD2 0.12 0.09 0.09 -0.04 1.69 1.95 1dvdA12 LYS 35 HD3 0.11 -0.01 0.04 -0.04 1.68 1.78 1dvdA12 LYS 35 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1dvdA12 LYS 35 HE3 0.06 0.01 0.05 -0.04 2.99 3.07 1dvdA12 THR 36 H -0.03 0.29 0.06 -0.55 8.28 8.05 1dvdA12 THR 36 HA 0.09 0.08 0.48 -0.75 4.39 4.28 1dvdA12 THR 36 HB 0.11 -0.07 0.04 -0.04 4.32 4.35 1dvdA12 THR 36 HG23 -0.50 0.01 0.08 -0.04 1.22 0.77 1dvdA12 ASN 37 H -0.01 -0.00 -0.93 -0.55 8.53 7.04 1dvdA12 ASN 37 HA -0.05 0.42 0.25 -0.75 4.76 4.63 1dvdA12 ASN 37 HB2 -0.04 -0.10 0.15 -0.04 2.88 2.85 1dvdA12 ASN 37 HB3 -0.01 0.08 -0.04 -0.04 2.79 2.77 1dvdA12 ASN 37 HD21 -0.03 -0.13 0.15 -0.04 7.03 6.98 1dvdA12 ASN 37 HD22 0.00 -0.11 -0.03 -0.04 7.74 7.56 1dvdA12 GLU 38 H -0.22 0.06 -0.08 -0.55 8.60 7.81 1dvdA12 GLU 38 HA -0.25 0.22 0.82 -0.75 4.29 4.33 1dvdA12 GLU 38 HB2 -1.16 -0.00 -0.20 -0.04 2.09 0.69 1dvdA12 GLU 38 HB3 -1.20 -0.26 0.07 -0.04 1.99 0.56 1dvdA12 GLU 38 HG2 -0.24 -0.05 0.10 -0.04 2.34 2.11 1dvdA12 GLU 38 HG3 -0.20 0.33 -0.21 -0.04 2.34 2.22 1dvdA12 THR 39 H -0.32 0.08 0.16 -0.55 8.28 7.65 1dvdA12 THR 39 HA -0.10 0.20 0.81 -0.75 4.39 4.55 1dvdA12 THR 39 HB -0.07 -0.05 0.12 -0.04 4.32 4.28 1dvdA12 THR 39 HG23 -0.02 0.05 0.03 -0.04 1.22 1.24 1dvdA12 TYR 40 H -0.35 -0.12 0.04 -0.55 8.29 7.30 1dvdA12 TYR 40 HA -0.00 0.02 0.27 -0.75 4.56 4.09 1dvdA12 TYR 40 HB2 -0.02 0.13 -0.40 -0.04 3.06 2.73 1dvdA12 TYR 40 HB3 -0.01 -0.07 0.11 -0.04 2.98 2.96 1dvdA12 TYR 40 HD2 -0.03 0.06 -0.11 -0.04 7.15 7.04 1dvdA12 TYR 40 HE2 -0.08 -0.01 -0.15 -0.04 6.85 6.57 1dvdA12 GLY 43 H 0.15 0.21 0.10 -0.55 8.43 8.33 1dvdA12 GLY 43 HA2 0.05 0.09 0.32 -0.51 4.01 3.96 1dvdA12 GLY 43 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 1dvdA12 LYS 44 H 0.02 0.10 0.08 -0.55 8.42 8.07 1dvdA12 LYS 44 HA -0.01 -0.00 0.34 -0.75 4.32 3.90 1dvdA12 LYS 44 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1dvdA12 LYS 44 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 1dvdA12 LYS 44 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 1dvdA12 LYS 44 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1dvdA12 LYS 44 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 1dvdA12 LYS 44 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1dvdA12 LYS 44 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1dvdA12 LYS 44 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1dvdA12 LEU 45 H -0.03 0.09 0.09 -0.55 8.37 7.97 1dvdA12 LEU 45 HA -0.05 0.66 0.98 -0.75 4.35 5.17 1dvdA12 LEU 45 HB2 -0.05 -0.11 0.11 -0.04 1.64 1.55 1dvdA12 LEU 45 HB3 -0.07 -0.03 -0.07 -0.04 1.64 1.43 1dvdA12 LEU 45 HG -0.04 0.04 -0.03 -0.04 1.64 1.57 1dvdA12 LEU 45 HD13 -0.11 0.00 -0.06 -0.04 0.93 0.72 1dvdA12 LEU 45 HD23 -0.06 0.01 -0.26 -0.04 0.89 0.54 1dvdA12 GLU 46 H -0.06 0.42 -0.06 -0.55 8.60 8.35 1dvdA12 GLU 46 HA -0.04 0.03 0.38 -0.75 4.29 3.91 1dvdA12 GLU 46 HB2 -0.06 0.05 0.16 -0.04 2.09 2.19 1dvdA12 GLU 46 HB3 -0.06 0.02 0.13 -0.04 1.99 2.04 1dvdA12 GLU 46 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 1dvdA12 GLU 46 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.25 1dvdA12 ALA 47 H -0.05 0.33 0.38 -0.55 8.40 8.51 1dvdA12 ALA 47 HA -0.03 -0.08 0.29 -0.75 4.34 3.76 1dvdA12 ALA 47 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1dvdA12 VAL 48 H -0.02 0.34 0.39 -0.55 8.24 8.39 1dvdA12 VAL 48 HA 0.00 0.16 0.86 -0.75 4.13 4.40 1dvdA12 VAL 48 HB -0.09 0.26 0.31 -0.04 2.12 2.57 1dvdA12 VAL 48 HG13 0.08 -0.03 -0.10 -0.04 0.97 0.87 1dvdA12 VAL 48 HG23 -0.09 0.01 0.02 -0.04 0.95 0.85 1dvdA12 GLN 49 H 0.10 0.32 0.31 -0.55 8.47 8.66 1dvdA12 GLN 49 HA 0.20 0.10 0.88 -0.75 4.36 4.79 1dvdA12 GLN 49 HB2 0.13 -0.06 0.01 -0.04 2.15 2.19 1dvdA12 GLN 49 HB3 0.08 -0.02 0.01 -0.04 2.02 2.05 1dvdA12 GLN 49 HG2 0.09 0.22 -0.73 -0.04 2.40 1.93 1dvdA12 GLN 49 HG3 0.09 -0.02 -0.14 -0.04 2.39 2.29 1dvdA12 GLN 49 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 1dvdA12 GLN 49 HE22 0.04 0.03 0.02 -0.04 7.69 7.73 1dvdA12 TYR 50 H 0.04 0.52 0.18 -0.55 8.29 8.48 1dvdA12 TYR 50 HA 0.12 -0.01 0.69 -0.75 4.56 4.60 1dvdA12 TYR 50 HB2 0.10 0.21 0.25 -0.04 3.06 3.58 1dvdA12 TYR 50 HB3 0.07 -0.06 -0.22 -0.04 2.98 2.73 1dvdA12 TYR 50 HD2 0.07 -0.01 -0.33 -0.04 7.15 6.84 1dvdA12 TYR 50 HE2 0.04 0.14 -0.40 -0.04 6.85 6.59 1dvdA12 LYS 51 H 0.19 0.27 0.25 -0.55 8.42 8.57 1dvdA12 LYS 51 HA -0.17 0.17 1.09 -0.75 4.32 4.66 1dvdA12 LYS 51 HB2 0.20 -0.06 0.18 -0.04 1.87 2.16 1dvdA12 LYS 51 HB3 0.13 0.07 0.09 -0.04 1.79 2.04 1dvdA12 LYS 51 HG2 0.01 0.27 0.02 -0.04 1.46 1.73 1dvdA12 LYS 51 HG3 -0.06 0.12 -0.03 -0.04 1.46 1.44 1dvdA12 LYS 51 HD2 0.06 -0.16 -0.13 -0.04 1.69 1.43 1dvdA12 LYS 51 HD3 0.05 0.02 -0.07 -0.04 1.68 1.64 1dvdA12 LYS 51 HE2 -0.01 0.10 -0.51 -0.04 2.99 2.53 1dvdA12 LYS 51 HE3 0.04 -0.08 -0.10 -0.04 2.99 2.81 1dvdA12 THR 52 H -0.12 0.10 0.19 -0.55 8.28 7.90 1dvdA12 THR 52 HA -0.19 0.14 0.48 -0.75 4.39 4.07 1dvdA12 THR 52 HB -0.15 0.01 0.15 -0.04 4.32 4.29 1dvdA12 THR 52 HG23 -0.01 0.00 0.04 -0.04 1.22 1.22 1dvdA12 GLN 53 H -0.27 0.30 0.13 -0.55 8.47 8.09 1dvdA12 GLN 53 HA -0.15 0.01 0.51 -0.75 4.36 3.98 1dvdA12 GLN 53 HB2 -0.59 -0.02 -0.41 -0.04 2.15 1.09 1dvdA12 GLN 53 HB3 -0.24 -0.08 -0.13 -0.04 2.02 1.53 1dvdA12 GLN 53 HG2 -0.42 0.23 -0.07 -0.04 2.40 2.10 1dvdA12 GLN 53 HG3 -0.26 0.10 -0.07 -0.04 2.39 2.12 1dvdA12 GLN 53 HE21 0.01 0.22 0.06 -0.04 6.97 7.23 1dvdA12 GLN 53 HE22 0.00 -0.31 0.16 -0.04 7.69 7.51 1dvdA12 VAL 54 H -0.07 0.08 0.20 -0.55 8.24 7.90 1dvdA12 VAL 54 HA -0.05 0.35 1.11 -0.75 4.13 4.79 1dvdA12 VAL 54 HB -0.05 -0.04 -0.02 -0.04 2.12 1.97 1dvdA12 VAL 54 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1dvdA12 VAL 54 HG23 -0.03 0.06 0.09 -0.04 0.95 1.03 1dvdA12 VAL 55 H 0.01 0.31 0.00 -0.55 8.24 8.01 1dvdA12 VAL 55 HA -0.02 0.12 0.47 -0.75 4.13 3.94 1dvdA12 VAL 55 HB -0.08 0.02 0.12 -0.04 2.12 2.14 1dvdA12 VAL 55 HG13 -0.07 0.02 0.09 -0.04 0.97 0.97 1dvdA12 VAL 55 HG23 -0.07 0.02 -0.35 -0.04 0.95 0.51 1dvdA12 ALA 56 H 0.05 0.19 0.00 -0.55 8.40 8.10 1dvdA12 ALA 56 HA 0.07 0.22 0.79 -0.75 4.34 4.66 1dvdA12 ALA 56 HB3 0.15 0.02 0.12 -0.04 1.41 1.66 1dvdA12 GLY 57 H 0.11 0.01 -0.71 -0.55 8.43 7.29 1dvdA12 GLY 57 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1dvdA12 GLY 57 HA3 -0.03 0.18 0.68 -0.51 4.01 4.34 1dvdA12 THR 58 H -0.09 0.34 0.13 -0.55 8.28 8.10 1dvdA12 THR 58 HA -0.07 0.27 0.88 -0.75 4.39 4.72 1dvdA12 THR 58 HB -0.26 -0.06 0.13 -0.04 4.32 4.09 1dvdA12 THR 58 HG23 -0.25 0.01 0.13 -0.04 1.22 1.06 1dvdA12 ASN 59 H -0.12 0.13 -0.01 -0.55 8.53 7.99 1dvdA12 ASN 59 HA 0.18 0.01 0.72 -0.75 4.76 4.92 1dvdA12 ASN 59 HB2 -0.30 -0.09 -0.01 -0.04 2.88 2.44 1dvdA12 ASN 59 HB3 -0.25 0.05 0.16 -0.04 2.79 2.72 1dvdA12 ASN 59 HD21 -0.15 0.00 -0.13 -0.04 7.03 6.71 1dvdA12 ASN 59 HD22 -0.31 -0.00 -0.10 -0.04 7.74 7.29 1dvdA12 TYR 60 H -0.08 0.43 0.31 -0.55 8.29 8.40 1dvdA12 TYR 60 HA -0.15 0.13 0.73 -0.75 4.56 4.52 1dvdA12 TYR 60 HB2 -0.00 -0.22 -0.04 -0.04 3.06 2.76 1dvdA12 TYR 60 HB3 0.02 -0.01 -0.06 -0.04 2.98 2.90 1dvdA12 TYR 60 HD2 0.02 -0.03 -0.39 -0.04 7.15 6.70 1dvdA12 TYR 60 HE2 -0.05 -0.05 -0.27 -0.04 6.85 6.44 1dvdA12 TYR 61 H 0.17 0.25 0.22 -0.55 8.29 8.39 1dvdA12 TYR 61 HA -0.08 0.46 1.10 -0.75 4.56 5.30 1dvdA12 TYR 61 HB2 -0.04 0.02 0.37 -0.04 3.06 3.37 1dvdA12 TYR 61 HB3 -0.11 -0.10 0.15 -0.04 2.98 2.88 1dvdA12 TYR 61 HD2 -0.26 0.06 0.15 -0.04 7.15 7.07 1dvdA12 TYR 61 HE2 -0.28 -0.05 -0.08 -0.04 6.85 6.40 1dvdA12 ILE 62 H 0.24 0.29 0.35 -0.55 8.25 8.58 1dvdA12 ILE 62 HA 0.27 0.22 1.09 -0.75 4.18 5.01 1dvdA12 ILE 62 HB 0.14 -0.03 0.09 -0.04 1.89 2.04 1dvdA12 ILE 62 HG12 0.16 -0.02 -0.05 -0.04 1.49 1.53 1dvdA12 ILE 62 HG13 0.24 -0.07 -1.04 -0.04 1.21 0.29 1dvdA12 ILE 62 HG23 0.10 -0.02 -0.18 -0.04 0.93 0.79 1dvdA12 ILE 62 HD13 0.01 0.01 -0.12 -0.04 0.88 0.75 1dvdA12 LYS 63 H 0.23 0.44 0.08 -0.55 8.42 8.61 1dvdA12 LYS 63 HA 0.38 0.18 0.84 -0.75 4.32 4.95 1dvdA12 LYS 63 HB2 0.17 0.06 0.01 -0.04 1.87 2.07 1dvdA12 LYS 63 HB3 0.46 0.08 0.01 -0.04 1.79 2.31 1dvdA12 LYS 63 HG2 0.20 -0.03 0.08 -0.04 1.46 1.66 1dvdA12 LYS 63 HG3 0.13 -0.10 0.20 -0.04 1.46 1.64 1dvdA12 LYS 63 HD2 0.27 0.11 -0.03 -0.04 1.69 2.00 1dvdA12 LYS 63 HD3 0.15 -0.05 -0.04 -0.04 1.68 1.70 1dvdA12 LYS 63 HE2 0.14 0.07 -0.03 -0.04 2.99 3.13 1dvdA12 LYS 63 HE3 0.15 -0.06 -0.02 -0.04 2.99 3.02 1dvdA12 VAL 64 H 0.06 0.61 0.06 -0.55 8.24 8.41 1dvdA12 VAL 64 HA -0.10 -0.08 0.60 -0.75 4.13 3.79 1dvdA12 VAL 64 HB -0.07 0.02 -0.44 -0.04 2.12 1.58 1dvdA12 VAL 64 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 1dvdA12 VAL 64 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.91 1dvdA12 ARG 65 H -0.24 0.51 -0.17 -0.55 8.46 8.00 1dvdA12 ARG 65 HA -0.79 0.06 0.39 -0.75 4.34 3.25 1dvdA12 ARG 65 HB2 -0.13 -0.16 0.12 -0.04 1.90 1.69 1dvdA12 ARG 65 HB3 -0.15 0.15 -0.04 -0.04 1.80 1.73 1dvdA12 ARG 65 HG2 -0.40 -0.06 0.08 -0.04 1.67 1.26 1dvdA12 ARG 65 HG3 -0.14 0.03 0.09 -0.04 1.67 1.61 1dvdA12 ARG 65 HD2 -0.46 -0.01 -0.07 -0.04 3.22 2.64 1dvdA12 ARG 65 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1dvdA12 ALA 66 H 0.03 0.41 0.25 -0.55 8.40 8.54 1dvdA12 ALA 66 HA -0.01 0.09 0.42 -0.75 4.34 4.09 1dvdA12 ALA 66 HB3 0.08 -0.10 -0.16 -0.04 1.41 1.20 1dvdA12 GLY 67 H -0.01 0.32 -0.86 -0.55 8.43 7.33 1dvdA12 GLY 67 HA2 0.02 -0.05 0.29 -0.51 4.01 3.76 1dvdA12 GLY 67 HA3 0.04 -0.00 0.50 -0.51 4.01 4.04 1dvdA12 ASP 68 H 0.06 0.31 0.10 -0.55 8.40 8.32 1dvdA12 ASP 68 HA 0.05 0.11 0.45 -0.75 4.63 4.49 1dvdA12 ASP 68 HB2 0.05 0.06 0.11 -0.04 2.71 2.89 1dvdA12 ASP 68 HB3 0.04 -0.17 0.20 -0.04 2.70 2.72 1dvdA12 ASN 92 H 0.05 0.12 0.10 -0.55 8.53 8.25 1dvdA12 ASN 92 HA 0.11 0.07 0.27 -0.75 4.76 4.46 1dvdA12 ASN 92 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 1dvdA12 ASN 92 HB3 -0.03 0.01 -0.06 -0.04 2.79 2.67 1dvdA12 ASN 92 HD21 -0.06 -0.01 0.01 -0.04 7.03 6.93 1dvdA12 ASN 92 HD22 -0.04 0.00 0.02 -0.04 7.74 7.68 1dvdA12 LYS 93 H 0.08 -0.11 -0.77 -0.55 8.42 7.07 1dvdA12 LYS 93 HA 0.04 0.03 0.43 -0.75 4.32 4.07 1dvdA12 LYS 93 HB2 0.09 0.01 0.05 -0.04 1.87 1.98 1dvdA12 LYS 93 HB3 0.09 0.06 0.03 -0.04 1.79 1.93 1dvdA12 LYS 93 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1dvdA12 LYS 93 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1dvdA12 LYS 93 HD2 0.05 -0.10 0.00 -0.04 1.69 1.60 1dvdA12 LYS 93 HD3 0.04 0.04 0.02 -0.04 1.68 1.74 1dvdA12 LYS 93 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.89 1dvdA12 LYS 93 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1dvdA12 TYR 94 H 0.12 0.27 0.19 -0.55 8.29 8.32 1dvdA12 TYR 94 HA -0.01 -0.11 0.80 -0.75 4.56 4.49 1dvdA12 TYR 94 HB2 -0.08 0.31 -0.08 -0.04 3.06 3.17 1dvdA12 TYR 94 HB3 -0.08 -0.12 -0.10 -0.04 2.98 2.64 1dvdA12 TYR 94 HD2 -0.03 0.03 -0.69 -0.04 7.15 6.41 1dvdA12 TYR 94 HE2 0.00 0.01 -0.13 -0.04 6.85 6.68 1dvdA12 MET 95 H 0.02 0.45 0.09 -0.55 8.47 8.48 1dvdA12 MET 95 HA 0.02 0.06 0.77 -0.75 4.52 4.61 1dvdA12 MET 95 HB2 -0.08 0.00 -0.29 -0.04 2.15 1.74 1dvdA12 MET 95 HB3 -0.09 -0.05 0.04 -0.04 2.03 1.89 1dvdA12 MET 95 HG2 -0.33 0.04 -0.09 -0.04 2.63 2.22 1dvdA12 MET 95 HG3 -0.20 -0.02 0.10 -0.04 2.56 2.39 1dvdA12 MET 95 HE3 -0.86 0.00 -0.08 -0.04 2.10 1.12 1dvdA12 HIS 96 H 0.11 0.45 0.16 -0.55 8.41 8.59 1dvdA12 HIS 96 HA 0.17 0.22 0.66 -0.75 4.63 4.93 1dvdA12 HIS 96 HB2 -0.03 0.20 0.32 -0.04 3.26 3.72 1dvdA12 HIS 96 HB3 0.20 -0.10 0.01 -0.04 3.20 3.28 1dvdA12 HIS 96 HD2 0.18 -0.00 -0.23 -0.04 6.97 6.87 1dvdA12 HIS 96 HE1 0.03 0.13 -0.44 -0.04 7.75 7.43 1dvdA12 LEU 97 H 0.36 0.17 0.35 -0.55 8.37 8.71 1dvdA12 LEU 97 HA 0.36 0.23 0.96 -0.75 4.35 5.15 1dvdA12 LEU 97 HB2 0.13 0.11 -0.19 -0.04 1.64 1.65 1dvdA12 LEU 97 HB3 0.15 -0.11 -0.02 -0.04 1.64 1.62 1dvdA12 LEU 97 HG 0.18 0.00 -0.09 -0.04 1.64 1.69 1dvdA12 LEU 97 HD13 0.07 0.03 -0.03 -0.04 0.93 0.96 1dvdA12 LEU 97 HD23 0.03 -0.03 -0.26 -0.04 0.89 0.59 1dvdA12 LYS 98 H 0.28 0.60 -0.19 -0.55 8.42 8.56 1dvdA12 LYS 98 HA 0.17 0.63 1.12 -0.75 4.32 5.48 1dvdA12 LYS 98 HB2 -0.55 -0.02 -0.12 -0.04 1.87 1.14 1dvdA12 LYS 98 HB3 0.09 -0.20 -0.05 -0.04 1.79 1.59 1dvdA12 LYS 98 HG2 0.06 -0.14 -0.23 -0.04 1.46 1.11 1dvdA12 LYS 98 HG3 0.12 0.09 -0.02 -0.04 1.46 1.62 1dvdA12 LYS 98 HD2 0.06 0.11 -0.06 -0.04 1.69 1.75 1dvdA12 LYS 98 HD3 -0.17 -0.04 -0.07 -0.04 1.68 1.36 1dvdA12 LYS 98 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1dvdA12 LYS 98 HE3 0.04 -0.07 -0.58 -0.04 2.99 2.34 1dvdA12 VAL 99 H 0.19 0.23 0.04 -0.55 8.24 8.15 1dvdA12 VAL 99 HA 0.16 0.06 1.09 -0.75 4.13 4.68 1dvdA12 VAL 99 HB 0.05 -0.10 -0.01 -0.04 2.12 2.02 1dvdA12 VAL 99 HG13 -0.02 -0.04 -0.11 -0.04 0.97 0.77 1dvdA12 VAL 99 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 1dvdA12 PHE 100 H 0.25 0.32 0.30 -0.55 8.34 8.66 1dvdA12 PHE 100 HA 0.06 0.12 1.00 -0.75 4.62 5.05 1dvdA12 PHE 100 HB2 0.04 0.02 -0.11 -0.04 3.15 3.06 1dvdA12 PHE 100 HB3 0.05 0.00 -0.01 -0.04 3.06 3.06 1dvdA12 PHE 100 HD2 -0.02 -0.01 -0.13 -0.04 7.28 7.08 1dvdA12 PHE 100 HE2 -0.03 -0.10 -0.19 -0.04 7.38 7.02 1dvdA12 PHE 100 HZ -0.02 0.02 -0.28 -0.04 7.32 7.00 1dvdA12 LYS 101 H -0.12 0.27 0.03 -0.55 8.42 8.04 1dvdA12 LYS 101 HA -0.02 0.07 0.82 -0.75 4.32 4.44 1dvdA12 LYS 101 HB2 0.05 0.08 0.09 -0.04 1.87 2.06 1dvdA12 LYS 101 HB3 -0.21 -0.19 0.21 -0.04 1.79 1.57 1dvdA12 LYS 101 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.28 1dvdA12 LYS 101 HG3 0.14 -0.02 -0.05 -0.04 1.46 1.49 1dvdA12 LYS 101 HD2 -0.12 -0.11 -0.15 -0.04 1.69 1.28 1dvdA12 LYS 101 HD3 -0.10 0.03 -0.62 -0.04 1.68 0.94 1dvdA12 LYS 101 HE2 -0.04 0.04 -0.09 -0.04 2.99 2.86 1dvdA12 LYS 101 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 1dvdA12 SER 102 H -0.18 0.18 -0.02 -0.55 8.46 7.89 1dvdA12 SER 102 HA -0.39 0.14 0.89 -0.75 4.49 4.37 1dvdA12 SER 102 HB2 -0.10 0.18 0.04 -0.04 3.95 4.03 1dvdA12 SER 102 HB3 -0.15 -0.01 0.03 -0.04 3.93 3.75 1dvdA12 LEU 102 H -0.18 0.18 0.06 -0.55 8.37 7.89 1dvdA12 LEU 102 HA -0.06 -0.02 0.29 -0.75 4.35 3.80 1dvdA12 LEU 102 HB2 -0.04 0.04 0.05 -0.04 1.64 1.66 1dvdA12 LEU 102 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.58 1dvdA12 LEU 102 HG -0.10 -0.08 0.13 -0.04 1.64 1.55 1dvdA12 LEU 102 HD13 -0.04 0.01 0.13 -0.04 0.93 1.00 1dvdA12 LEU 102 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 1dvdA12 PRO 103 HA -0.02 0.01 0.49 -0.51 4.44 4.41 1dvdA12 PRO 103 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 1dvdA12 PRO 103 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 1dvdA12 PRO 103 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1dvdA12 PRO 103 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 1dvdA12 PRO 103 HD2 -0.09 -0.09 -0.32 -0.04 3.68 3.14 1dvdA12 PRO 103 HD3 -0.04 0.07 0.10 -0.04 3.65 3.73 1dvdA12 GLY 104 H -0.02 0.16 0.17 -0.55 8.43 8.19 1dvdA12 GLY 104 HA2 -0.02 -0.14 0.34 -0.51 4.01 3.68 1dvdA12 GLY 104 HA3 -0.03 0.19 0.47 -0.51 4.01 4.13 1dvdA12 GLN 105 H -0.02 0.04 0.07 -0.55 8.47 8.02 1dvdA12 GLN 105 HA -0.02 0.10 0.54 -0.75 4.36 4.23 1dvdA12 GLN 105 HB2 -0.01 0.02 0.23 -0.04 2.15 2.34 1dvdA12 GLN 105 HB3 -0.01 -0.05 0.20 -0.04 2.02 2.12 1dvdA12 GLN 105 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 1dvdA12 GLN 105 HG3 -0.01 0.00 0.06 -0.04 2.39 2.40 1dvdA12 GLN 105 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 1dvdA12 GLN 105 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1dvdA12 ASN 105 H -0.01 0.00 0.11 -0.55 8.53 8.08 1dvdA12 ASN 105 HA -0.02 -0.05 0.34 -0.75 4.76 4.28 1dvdA12 ASN 105 HB2 -0.01 -0.06 0.16 -0.04 2.88 2.92 1dvdA12 ASN 105 HB3 -0.02 0.10 -0.01 -0.04 2.79 2.82 1dvdA12 ASN 105 HD21 -0.02 -0.02 0.08 -0.04 7.03 7.03 1dvdA12 ASN 105 HD22 -0.02 0.00 0.06 -0.04 7.74 7.74 1dvdA12 GLU 106 H -0.03 -0.02 0.15 -0.55 8.60 8.16 1dvdA12 GLU 106 HA -0.03 0.06 0.36 -0.75 4.29 3.92 1dvdA12 GLU 106 HB2 -0.05 -0.05 0.00 -0.04 2.09 1.95 1dvdA12 GLU 106 HB3 -0.04 -0.00 0.12 -0.04 1.99 2.02 1dvdA12 GLU 106 HG2 -0.03 -0.08 0.11 -0.04 2.34 2.30 1dvdA12 GLU 106 HG3 -0.04 0.04 -0.02 -0.04 2.34 2.28 1dvdA12 ASP 107 H -0.04 0.05 0.10 -0.55 8.40 7.96 1dvdA12 ASP 107 HA -0.03 0.10 0.53 -0.75 4.63 4.48 1dvdA12 ASP 107 HB2 -0.02 -0.03 0.19 -0.04 2.71 2.80 1dvdA12 ASP 107 HB3 -0.02 0.13 -0.18 -0.04 2.70 2.59 1dvdA12 LEU 108 H -0.05 -0.00 0.07 -0.55 8.37 7.84 1dvdA12 LEU 108 HA -0.03 0.19 0.57 -0.75 4.35 4.32 1dvdA12 LEU 108 HB2 -0.11 -0.01 0.05 -0.04 1.64 1.52 1dvdA12 LEU 108 HB3 -0.09 -0.07 0.16 -0.04 1.64 1.60 1dvdA12 LEU 108 HG 0.03 0.07 -0.03 -0.04 1.64 1.67 1dvdA12 LEU 108 HD13 -0.04 0.00 0.00 -0.04 0.93 0.85 1dvdA12 LEU 108 HD23 -0.47 -0.00 -0.05 -0.04 0.89 0.32 1dvdA12 VAL 109 H 0.06 0.19 0.33 -0.55 8.24 8.26 1dvdA12 VAL 109 HA 0.04 0.21 0.72 -0.75 4.13 4.35 1dvdA12 VAL 109 HB 0.08 0.17 -0.21 -0.04 2.12 2.12 1dvdA12 VAL 109 HG13 0.22 0.03 -0.02 -0.04 0.97 1.16 1dvdA12 VAL 109 HG23 0.10 0.02 -0.09 -0.04 0.95 0.94 1dvdA12 LEU 110 H 0.08 0.24 0.09 -0.55 8.37 8.23 1dvdA12 LEU 110 HA 0.12 0.09 0.79 -0.75 4.35 4.59 1dvdA12 LEU 110 HB2 0.06 -0.02 0.03 -0.04 1.64 1.67 1dvdA12 LEU 110 HB3 0.08 0.01 0.22 -0.04 1.64 1.91 1dvdA12 LEU 110 HG 0.23 0.00 0.01 -0.04 1.64 1.84 1dvdA12 LEU 110 HD13 0.26 -0.06 -0.01 -0.04 0.93 1.08 1dvdA12 LEU 110 HD23 -0.02 0.04 -0.17 -0.04 0.89 0.69 1dvdA12 THR 111 H 0.15 0.25 0.33 -0.55 8.28 8.46 1dvdA12 THR 111 HA 0.11 0.07 0.58 -0.75 4.39 4.40 1dvdA12 THR 111 HB 0.03 -0.01 0.02 -0.04 4.32 4.32 1dvdA12 THR 111 HG23 0.11 -0.03 -0.10 -0.04 1.22 1.16 1dvdA12 GLY 112 H 0.21 0.24 0.00 -0.55 8.43 8.34 1dvdA12 GLY 112 HA2 -0.05 0.11 0.36 -0.51 4.01 3.92 1dvdA12 GLY 112 HA3 0.10 0.03 0.37 -0.51 4.01 4.00 1dvdA12 TYR 113 H -0.02 0.23 0.06 -0.55 8.29 8.01 1dvdA12 TYR 113 HA 0.48 -0.10 0.08 -0.75 4.56 4.27 1dvdA12 TYR 113 HB2 0.09 0.11 -0.02 -0.04 3.06 3.19 1dvdA12 TYR 113 HB3 0.13 0.15 0.38 -0.04 2.98 3.59 1dvdA12 TYR 113 HD2 0.09 0.06 -0.40 -0.04 7.15 6.86 1dvdA12 TYR 113 HE2 0.09 0.04 -0.06 -0.04 6.85 6.88 1dvdA12 GLN 114 H 0.22 0.12 -0.07 -0.55 8.47 8.19 1dvdA12 GLN 114 HA -0.14 0.20 0.93 -0.75 4.36 4.60 1dvdA12 GLN 114 HB2 -0.02 -0.08 0.22 -0.04 2.15 2.22 1dvdA12 GLN 114 HB3 -0.22 0.08 0.08 -0.04 2.02 1.91 1dvdA12 GLN 114 HG2 -1.34 -0.13 -0.05 -0.04 2.40 0.85 1dvdA12 GLN 114 HG3 -0.82 0.05 -0.02 -0.04 2.39 1.56 1dvdA12 GLN 114 HE21 -0.73 -0.00 -0.05 -0.04 6.97 6.14 1dvdA12 GLN 114 HE22 -0.50 0.05 -0.07 -0.04 7.69 7.13 1dvdA12 VAL 115 H 0.20 0.24 0.05 -0.55 8.24 8.18 1dvdA12 VAL 115 HA 0.13 0.06 0.46 -0.75 4.13 4.03 1dvdA12 VAL 115 HB 0.33 0.06 0.08 -0.04 2.12 2.55 1dvdA12 VAL 115 HG13 0.13 0.01 -0.12 -0.04 0.97 0.94 1dvdA12 VAL 115 HG23 0.31 0.00 0.07 -0.04 0.95 1.29 1dvdA12 ASP 115 H 0.14 0.16 0.20 -0.55 8.40 8.35 1dvdA12 ASP 115 HA 0.06 0.01 0.37 -0.75 4.63 4.32 1dvdA12 ASP 115 HB2 0.06 -0.04 -0.06 -0.04 2.71 2.62 1dvdA12 ASP 115 HB3 0.03 0.12 -0.08 -0.04 2.70 2.72 1dvdA12 LYS 116 H 0.01 0.04 -0.77 -0.55 8.42 7.15 1dvdA12 LYS 116 HA -0.08 0.03 0.42 -0.75 4.32 3.95 1dvdA12 LYS 116 HB2 -0.16 -0.04 0.08 -0.04 1.87 1.71 1dvdA12 LYS 116 HB3 -0.13 -0.01 0.09 -0.04 1.79 1.69 1dvdA12 LYS 116 HG2 -0.30 -0.06 0.04 -0.04 1.46 1.10 1dvdA12 LYS 116 HG3 -1.41 -0.02 -0.01 -0.04 1.46 -0.02 1dvdA12 LYS 116 HD2 -0.05 -0.16 -0.36 -0.04 1.69 1.08 1dvdA12 LYS 116 HD3 -0.05 0.03 -0.74 -0.04 1.68 0.87 1dvdA12 LYS 116 HE2 0.11 0.01 -0.19 -0.04 2.99 2.88 1dvdA12 LYS 116 HE3 -1.16 0.09 -0.07 -0.04 2.99 1.81 1dvdA12 ASN 117 H -0.12 0.06 0.14 -0.55 8.53 8.07 1dvdA12 ASN 117 HA -0.24 0.27 0.84 -0.75 4.76 4.87 1dvdA12 ASN 117 HB2 -0.10 -0.12 0.05 -0.04 2.88 2.66 1dvdA12 ASN 117 HB3 -0.15 -0.02 0.17 -0.04 2.79 2.75 1dvdA12 ASN 117 HD21 -0.06 -0.05 0.01 -0.04 7.03 6.88 1dvdA12 ASN 117 HD22 -0.05 0.07 0.00 -0.04 7.74 7.72 1dvdA12 LYS 118 H -0.28 0.18 0.14 -0.55 8.42 7.91 1dvdA12 LYS 118 HA 0.01 0.15 0.42 -0.75 4.32 4.15 1dvdA12 LYS 118 HB2 -0.26 0.03 0.13 -0.04 1.87 1.73 1dvdA12 LYS 118 HB3 -0.07 -0.00 0.01 -0.04 1.79 1.69 1dvdA12 LYS 118 HG2 0.14 0.02 0.05 -0.04 1.46 1.62 1dvdA12 LYS 118 HG3 0.11 0.03 -0.00 -0.04 1.46 1.55 1dvdA12 LYS 118 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1dvdA12 LYS 118 HD3 0.03 -0.01 -0.15 -0.04 1.68 1.51 1dvdA12 LYS 118 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.96 1dvdA12 LYS 118 HE3 0.10 0.00 -0.03 -0.04 2.99 3.02 1dvdA12 ASP 119 H -0.07 0.05 -0.09 -0.55 8.40 7.74 1dvdA12 ASP 119 HA 0.01 0.10 0.33 -0.75 4.63 4.31 1dvdA12 ASP 119 HB2 -0.02 0.01 0.08 -0.04 2.71 2.73 1dvdA12 ASP 119 HB3 -0.03 -0.02 -0.01 -0.04 2.70 2.61 1dvdA12 ASP 120 H -0.04 0.11 -1.10 -0.55 8.40 6.82 1dvdA12 ASP 120 HA 0.04 0.03 0.48 -0.75 4.63 4.42 1dvdA12 ASP 120 HB2 -0.11 -0.20 0.10 -0.04 2.71 2.45 1dvdA12 ASP 120 HB3 -0.25 0.03 0.14 -0.04 2.70 2.58 1dvdA12 GLU 121 H 0.08 0.25 0.24 -0.55 8.60 8.62 1dvdA12 GLU 121 HA 0.14 0.08 0.34 -0.75 4.29 4.09 1dvdA12 GLU 121 HB2 0.05 0.05 0.06 -0.04 2.09 2.22 1dvdA12 GLU 121 HB3 0.05 0.01 0.14 -0.04 1.99 2.15 1dvdA12 GLU 121 HG2 0.03 -0.20 -0.46 -0.04 2.34 1.68 1dvdA12 GLU 121 HG3 0.04 -0.02 -0.10 -0.04 2.34 2.22 1dvdA12 LEU 122 H 0.08 0.13 0.02 -0.55 8.37 8.06 1dvdA12 LEU 122 HA -0.16 0.15 0.64 -0.75 4.35 4.22 1dvdA12 LEU 122 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 1dvdA12 LEU 122 HB3 -0.11 0.06 0.17 -0.04 1.64 1.71 1dvdA12 LEU 122 HG -0.57 0.15 -0.21 -0.04 1.64 0.96 1dvdA12 LEU 122 HD13 0.26 -0.01 -0.14 -0.04 0.93 1.00 1dvdA12 LEU 122 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 1dvdA12 THR 123 H 0.01 0.38 -0.71 -0.55 8.28 7.41 1dvdA12 THR 123 HA -0.01 0.08 0.19 -0.75 4.39 3.90 1dvdA12 THR 123 HB 0.01 0.05 0.05 -0.04 4.32 4.38 1dvdA12 THR 123 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 1dvdA12 GLY 124 H -0.01 0.14 0.09 -0.55 8.43 8.10 1dvdA12 GLY 124 HA2 0.05 0.04 0.31 -0.51 4.01 3.89 1dvdA12 GLY 124 HA3 0.00 0.06 0.29 -0.51 4.01 3.86 1dvdA12 PHE 125 H -0.05 -0.18 -1.32 -0.55 8.34 6.23 1dvdA12 PHE 125 HA -0.16 0.03 0.02 -0.75 4.62 3.75 1dvdA12 PHE 125 HB2 -0.17 -0.02 -0.07 -0.04 3.15 2.85 1dvdA12 PHE 125 HB3 -0.33 0.02 -0.19 -0.04 3.06 2.52 1dvdA12 PHE 125 HD2 -0.36 0.03 -0.08 -0.04 7.28 6.83 1dvdA12 PHE 125 HE2 -0.27 -0.12 -0.12 -0.04 7.38 6.83 1dvdA12 PHE 125 HZ 0.04 -0.15 -0.42 -0.04 7.32 6.76