============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 24 1.000 -0.411 -1.747 9.257 -99.200 -91.000 PHE 29 1.000 2.930 -7.811 -2.055 -99.200 -91.000 PHE 30 1.000 3.045 -2.411 -0.285 -99.200 -91.000 PHE 47 1.000 2.256 6.438 -6.033 -99.200 -91.000 PHE 49 1.000 -1.149 -3.630 -3.956 -99.200 -91.000 TYR 57 0.840 -4.254 14.854 -3.569 -99.200 -91.000 TYR 65 0.840 -12.506 3.701 -4.733 -99.200 -91.000 PHE 66 1.000 -5.831 -2.210 -0.933 -99.200 -91.000 PHE 70 1.000 -4.134 -7.516 -7.401 -99.200 -91.000 PHE 102 1.000 4.584 2.782 -0.173 -99.200 -91.000 HIS 107 0.900 14.633 8.592 4.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlnA5 SER 1 HA 0.01 0.05 0.12 -0.75 4.49 3.92 2nlnA5 SER 1 HB2 0.05 0.05 0.05 -0.04 3.95 4.06 2nlnA5 SER 1 HB3 0.05 -0.04 0.11 -0.04 3.93 4.01 2nlnA5 ILE 2 H -0.02 0.18 -0.06 -0.55 8.25 7.81 2nlnA5 ILE 2 HA -0.05 0.00 0.25 -0.75 4.18 3.63 2nlnA5 ILE 2 HB -0.07 0.30 0.36 -0.04 1.89 2.44 2nlnA5 ILE 2 HG12 -0.21 -0.04 -0.04 -0.04 1.49 1.16 2nlnA5 ILE 2 HG13 -0.09 0.01 -0.52 -0.04 1.21 0.57 2nlnA5 ILE 2 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.81 2nlnA5 ILE 2 HD13 -0.78 -0.01 -0.06 -0.04 0.88 -0.01 2nlnA5 THR 3 H 0.05 0.57 -0.61 -0.55 8.28 7.74 2nlnA5 THR 3 HA 0.08 -0.02 0.18 -0.75 4.39 3.87 2nlnA5 THR 3 HB 0.05 -0.01 0.02 -0.04 4.32 4.33 2nlnA5 THR 3 HG23 0.09 0.03 -0.01 -0.04 1.22 1.30 2nlnA5 ASP 4 H 0.02 -0.02 -0.83 -0.55 8.40 7.02 2nlnA5 ASP 4 HA 0.02 0.06 0.31 -0.75 4.63 4.26 2nlnA5 ASP 4 HB2 0.01 0.04 0.00 -0.04 2.71 2.72 2nlnA5 ASP 4 HB3 0.00 -0.13 0.05 -0.04 2.70 2.58 2nlnA5 ILE 5 H 0.01 0.12 -0.12 -0.55 8.25 7.71 2nlnA5 ILE 5 HA 0.02 0.22 0.95 -0.75 4.18 4.61 2nlnA5 ILE 5 HB 0.01 -0.06 0.20 -0.04 1.89 2.00 2nlnA5 ILE 5 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 2nlnA5 ILE 5 HG13 0.01 0.08 -0.47 -0.04 1.21 0.78 2nlnA5 ILE 5 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 2nlnA5 ILE 5 HD13 -0.00 -0.03 0.02 -0.04 0.88 0.83 2nlnA5 LEU 6 H 0.02 0.37 0.02 -0.55 8.37 8.24 2nlnA5 LEU 6 HA 0.04 0.07 0.37 -0.75 4.35 4.08 2nlnA5 LEU 6 HB2 0.07 0.30 -0.54 -0.04 1.64 1.44 2nlnA5 LEU 6 HB3 0.08 -0.11 -0.29 -0.04 1.64 1.27 2nlnA5 LEU 6 HG 0.08 -0.15 0.06 -0.04 1.64 1.58 2nlnA5 LEU 6 HD13 0.09 0.02 0.12 -0.04 0.93 1.12 2nlnA5 LEU 6 HD23 0.28 -0.01 -0.13 -0.04 0.89 0.99 2nlnA5 SER 7 H 0.02 0.24 -0.13 -0.55 8.46 8.05 2nlnA5 SER 7 HA -0.00 0.19 0.69 -0.75 4.49 4.62 2nlnA5 SER 7 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 2nlnA5 SER 7 HB3 -0.02 -0.11 0.22 -0.04 3.93 3.98 2nlnA5 ALA 8 H 0.01 0.63 -0.53 -0.55 8.40 7.96 2nlnA5 ALA 8 HA -0.03 0.03 0.21 -0.75 4.34 3.80 2nlnA5 ALA 8 HB3 0.01 0.06 0.06 -0.04 1.41 1.49 2nlnA5 GLU 9 H -0.02 0.06 -0.69 -0.55 8.60 7.40 2nlnA5 GLU 9 HA -0.03 0.11 0.55 -0.75 4.29 4.17 2nlnA5 GLU 9 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 2nlnA5 GLU 9 HB3 -0.02 0.04 0.03 -0.04 1.99 1.99 2nlnA5 GLU 9 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 2nlnA5 GLU 9 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2nlnA5 ASP 10 H -0.05 0.38 0.09 -0.55 8.40 8.26 2nlnA5 ASP 10 HA -0.07 0.05 0.52 -0.75 4.63 4.38 2nlnA5 ASP 10 HB2 -0.05 0.07 0.20 -0.04 2.71 2.89 2nlnA5 ASP 10 HB3 -0.07 -0.00 0.06 -0.04 2.70 2.64 2nlnA5 ILE 11 H -0.14 0.24 -0.77 -0.55 8.25 7.03 2nlnA5 ILE 11 HA -0.57 0.13 0.41 -0.75 4.18 3.39 2nlnA5 ILE 11 HB -0.18 0.13 0.05 -0.04 1.89 1.85 2nlnA5 ILE 11 HG12 -0.69 0.07 -0.13 -0.04 1.49 0.70 2nlnA5 ILE 11 HG13 -0.14 -0.07 -0.42 -0.04 1.21 0.53 2nlnA5 ILE 11 HG23 -0.49 0.00 -0.17 -0.04 0.93 0.23 2nlnA5 ILE 11 HD13 0.23 0.00 -0.22 -0.04 0.88 0.85 2nlnA5 ALA 12 H -0.15 0.34 -0.15 -0.55 8.40 7.89 2nlnA5 ALA 12 HA -0.11 0.06 0.44 -0.75 4.34 3.97 2nlnA5 ALA 12 HB3 -0.05 0.05 0.09 -0.04 1.41 1.45 2nlnA5 ALA 13 H -0.10 0.18 -0.25 -0.55 8.40 7.69 2nlnA5 ALA 13 HA -0.05 0.09 0.34 -0.75 4.34 3.96 2nlnA5 ALA 13 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 2nlnA5 ALA 14 H -0.14 0.67 -0.06 -0.55 8.40 8.32 2nlnA5 ALA 14 HA -0.09 -0.04 0.30 -0.75 4.34 3.75 2nlnA5 ALA 14 HB3 -0.23 -0.01 0.20 -0.04 1.41 1.32 2nlnA5 LEU 15 H -0.30 0.75 -0.37 -0.55 8.37 7.90 2nlnA5 LEU 15 HA 0.00 -0.00 0.56 -0.75 4.35 4.16 2nlnA5 LEU 15 HB2 -0.37 0.01 0.13 -0.04 1.64 1.36 2nlnA5 LEU 15 HB3 -0.08 0.02 0.22 -0.04 1.64 1.75 2nlnA5 LEU 15 HG 0.26 -0.03 0.05 -0.04 1.64 1.88 2nlnA5 LEU 15 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.13 2nlnA5 LEU 15 HD23 0.09 -0.02 -0.23 -0.04 0.89 0.68 2nlnA5 GLN 16 H -0.06 0.91 0.13 -0.55 8.47 8.91 2nlnA5 GLN 16 HA 0.02 -0.05 0.32 -0.75 4.36 3.89 2nlnA5 GLN 16 HB2 -0.02 0.08 0.05 -0.04 2.15 2.21 2nlnA5 GLN 16 HB3 0.00 -0.08 0.12 -0.04 2.02 2.02 2nlnA5 GLN 16 HG2 -0.01 -0.05 0.19 -0.04 2.40 2.49 2nlnA5 GLN 16 HG3 -0.01 -0.11 0.05 -0.04 2.39 2.28 2nlnA5 GLN 16 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 2nlnA5 GLN 16 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 2nlnA5 GLU 17 H -0.03 0.33 -0.76 -0.55 8.60 7.60 2nlnA5 GLU 17 HA -0.01 -0.02 0.32 -0.75 4.29 3.83 2nlnA5 GLU 17 HB2 -0.03 0.05 -0.04 -0.04 2.09 2.03 2nlnA5 GLU 17 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.00 2nlnA5 GLU 17 HG2 0.00 -0.01 -0.25 -0.04 2.34 2.05 2nlnA5 GLU 17 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.17 2nlnA5 CYS 18 H 0.01 0.19 0.01 -0.55 8.50 8.17 2nlnA5 CYS 18 HA 0.02 0.22 0.72 -0.75 4.58 4.78 2nlnA5 CYS 18 HB2 0.03 -0.01 0.02 -0.04 2.97 2.97 2nlnA5 CYS 18 HB3 0.04 -0.07 -0.06 -0.04 2.97 2.84 2nlnA5 GLN 19 H 0.03 0.19 -0.34 -0.55 8.47 7.80 2nlnA5 GLN 19 HA 0.06 -0.14 0.19 -0.75 4.36 3.72 2nlnA5 GLN 19 HB2 0.06 0.45 0.16 -0.04 2.15 2.78 2nlnA5 GLN 19 HB3 0.05 0.03 -0.01 -0.04 2.02 2.04 2nlnA5 GLN 19 HG2 0.08 -0.02 -0.19 -0.04 2.40 2.23 2nlnA5 GLN 19 HG3 0.10 -0.24 0.07 -0.04 2.39 2.28 2nlnA5 GLN 19 HE21 0.13 0.00 -0.04 -0.04 6.97 7.02 2nlnA5 GLN 19 HE22 0.11 -0.04 -0.06 -0.04 7.69 7.66 2nlnA5 ASP 20 H 0.07 0.09 0.23 -0.55 8.40 8.24 2nlnA5 ASP 20 HA 0.04 0.13 0.37 -0.75 4.63 4.42 2nlnA5 ASP 20 HB2 0.02 0.22 -0.32 -0.04 2.71 2.58 2nlnA5 ASP 20 HB3 0.01 -0.14 -0.01 -0.04 2.70 2.52 2nlnA5 PRO 21 HA 0.04 0.05 0.53 -0.51 4.44 4.55 2nlnA5 PRO 21 HB2 0.01 -0.02 0.18 -0.04 2.28 2.40 2nlnA5 PRO 21 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2nlnA5 PRO 21 HG2 0.00 0.07 0.01 -0.04 2.03 2.07 2nlnA5 PRO 21 HG3 0.02 0.10 0.07 -0.04 2.03 2.17 2nlnA5 PRO 21 HD2 0.01 0.20 0.12 -0.04 3.68 3.96 2nlnA5 PRO 21 HD3 0.03 0.18 0.17 -0.04 3.65 3.98 2nlnA5 ASP 22 H -0.02 0.08 -0.49 -0.55 8.40 7.42 2nlnA5 ASP 22 HA -0.10 0.01 0.07 -0.75 4.63 3.86 2nlnA5 ASP 22 HB2 -0.07 0.04 0.08 -0.04 2.71 2.72 2nlnA5 ASP 22 HB3 -0.04 0.22 -0.03 -0.04 2.70 2.80 2nlnA5 THR 23 H -0.05 -0.10 -0.01 -0.55 8.28 7.57 2nlnA5 THR 23 HA -0.18 0.28 0.81 -0.75 4.39 4.55 2nlnA5 THR 23 HB -0.03 0.00 -0.08 -0.04 4.32 4.18 2nlnA5 THR 23 HG23 0.03 -0.05 -0.20 -0.04 1.22 0.96 2nlnA5 PHE 24 H -0.01 -0.09 0.03 -0.55 8.34 7.71 2nlnA5 PHE 24 HA -0.02 -0.05 0.31 -0.75 4.62 4.10 2nlnA5 PHE 24 HB2 -0.02 0.18 0.05 -0.04 3.15 3.32 2nlnA5 PHE 24 HB3 -0.04 -0.26 0.12 -0.04 3.06 2.84 2nlnA5 PHE 24 HD2 -0.02 -0.10 0.06 -0.04 7.28 7.17 2nlnA5 PHE 24 HE2 -0.02 0.06 0.01 -0.04 7.38 7.39 2nlnA5 PHE 24 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 2nlnA5 GLU 25 H 0.12 0.07 0.19 -0.55 8.60 8.44 2nlnA5 GLU 25 HA 0.11 0.21 0.59 -0.75 4.29 4.44 2nlnA5 GLU 25 HB2 0.35 -0.01 0.12 -0.04 2.09 2.51 2nlnA5 GLU 25 HB3 0.24 0.08 0.08 -0.04 1.99 2.35 2nlnA5 GLU 25 HG2 0.12 -0.21 0.19 -0.04 2.34 2.40 2nlnA5 GLU 25 HG3 0.12 -0.09 0.25 -0.04 2.34 2.59 2nlnA5 PRO 26 HA -0.28 0.20 0.45 -0.51 4.44 4.31 2nlnA5 PRO 26 HB2 0.32 0.11 -0.06 -0.04 2.28 2.62 2nlnA5 PRO 26 HB3 0.63 0.09 0.01 -0.04 2.02 2.70 2nlnA5 PRO 26 HG2 0.13 0.06 -0.04 -0.04 2.03 2.14 2nlnA5 PRO 26 HG3 0.01 0.06 0.01 -0.04 2.03 2.07 2nlnA5 PRO 26 HD2 0.16 -0.00 -0.00 -0.04 3.68 3.80 2nlnA5 PRO 26 HD3 0.16 0.07 0.18 -0.04 3.65 4.02 2nlnA5 GLN 27 H -0.06 0.13 -0.08 -0.55 8.47 7.91 2nlnA5 GLN 27 HA -0.04 0.07 0.30 -0.75 4.36 3.94 2nlnA5 GLN 27 HB2 -0.39 -0.02 -0.01 -0.04 2.15 1.69 2nlnA5 GLN 27 HB3 -0.30 0.09 -0.05 -0.04 2.02 1.72 2nlnA5 GLN 27 HG2 -0.04 0.03 -0.01 -0.04 2.40 2.35 2nlnA5 GLN 27 HG3 0.03 -0.12 -0.07 -0.04 2.39 2.19 2nlnA5 GLN 27 HE21 0.22 -0.21 -0.14 -0.04 6.97 6.81 2nlnA5 GLN 27 HE22 0.10 0.03 -0.30 -0.04 7.69 7.48 2nlnA5 LYS 28 H -0.11 0.10 -0.50 -0.55 8.42 7.35 2nlnA5 LYS 28 HA -0.09 0.00 0.35 -0.75 4.32 3.83 2nlnA5 LYS 28 HB2 0.07 0.03 0.11 -0.04 1.87 2.04 2nlnA5 LYS 28 HB3 0.00 0.12 0.09 -0.04 1.79 1.96 2nlnA5 LYS 28 HG2 -0.01 0.36 0.03 -0.04 1.46 1.80 2nlnA5 LYS 28 HG3 -0.01 -0.12 0.08 -0.04 1.46 1.36 2nlnA5 LYS 28 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.61 2nlnA5 LYS 28 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.61 2nlnA5 LYS 28 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 2nlnA5 LYS 28 HE3 0.19 0.02 -0.05 -0.04 2.99 3.11 2nlnA5 PHE 29 H -0.14 0.19 -0.44 -0.55 8.34 7.39 2nlnA5 PHE 29 HA -0.14 -0.01 -0.06 -0.75 4.62 3.66 2nlnA5 PHE 29 HB2 -0.32 0.15 0.15 -0.04 3.15 3.09 2nlnA5 PHE 29 HB3 -0.84 0.18 0.16 -0.04 3.06 2.52 2nlnA5 PHE 29 HD2 -0.02 0.01 -0.35 -0.04 7.28 6.89 2nlnA5 PHE 29 HE2 -0.08 -0.02 -0.12 -0.04 7.38 7.12 2nlnA5 PHE 29 HZ -0.10 0.00 -0.08 -0.04 7.32 7.10 2nlnA5 PHE 30 H -0.46 0.41 -0.29 -0.55 8.34 7.45 2nlnA5 PHE 30 HA 0.24 -0.01 0.39 -0.75 4.62 4.49 2nlnA5 PHE 30 HB2 0.13 0.07 0.12 -0.04 3.15 3.44 2nlnA5 PHE 30 HB3 0.20 -0.05 0.04 -0.04 3.06 3.22 2nlnA5 PHE 30 HD2 0.18 -0.03 -0.11 -0.04 7.28 7.27 2nlnA5 PHE 30 HE2 -0.32 -0.03 -0.15 -0.04 7.38 6.84 2nlnA5 PHE 30 HZ 0.23 -0.05 -0.10 -0.04 7.32 7.36 2nlnA5 GLN 31 H 0.11 0.91 0.05 -0.55 8.47 8.99 2nlnA5 GLN 31 HA 0.07 -0.10 0.24 -0.75 4.36 3.81 2nlnA5 GLN 31 HB2 -0.04 0.05 0.07 -0.04 2.15 2.19 2nlnA5 GLN 31 HB3 -0.05 -0.06 0.12 -0.04 2.02 1.99 2nlnA5 GLN 31 HG2 -0.06 -0.00 -0.09 -0.04 2.40 2.20 2nlnA5 GLN 31 HG3 -0.02 0.00 -0.19 -0.04 2.39 2.15 2nlnA5 GLN 31 HE21 -0.06 0.08 -0.09 -0.04 6.97 6.86 2nlnA5 GLN 31 HE22 -0.06 -0.02 -0.07 -0.04 7.69 7.50 2nlnA5 THR 32 H -0.02 0.41 -0.01 -0.55 8.28 8.11 2nlnA5 THR 32 HA -0.02 0.01 0.30 -0.75 4.39 3.93 2nlnA5 THR 32 HB -0.06 0.07 0.17 -0.04 4.32 4.45 2nlnA5 THR 32 HG23 -0.04 -0.02 -0.12 -0.04 1.22 0.99 2nlnA5 SER 33 H -0.04 0.28 -0.30 -0.55 8.46 7.86 2nlnA5 SER 33 HA -0.04 0.05 0.56 -0.75 4.49 4.31 2nlnA5 SER 33 HB2 -0.11 -0.19 -0.34 -0.04 3.95 3.27 2nlnA5 SER 33 HB3 -0.18 0.19 -0.17 -0.04 3.93 3.73 2nlnA5 GLY 34 H 0.08 0.41 0.11 -0.55 8.43 8.49 2nlnA5 GLY 34 HA2 0.05 0.04 0.76 -0.51 4.01 4.35 2nlnA5 GLY 34 HA3 0.10 -0.04 0.40 -0.51 4.01 3.96 2nlnA5 LEU 35 H 0.16 0.54 -0.04 -0.55 8.37 8.49 2nlnA5 LEU 35 HA 0.11 0.01 0.19 -0.75 4.35 3.91 2nlnA5 LEU 35 HB2 0.19 -0.13 -0.54 -0.04 1.64 1.12 2nlnA5 LEU 35 HB3 0.08 0.10 -0.16 -0.04 1.64 1.62 2nlnA5 LEU 35 HG 0.12 0.08 -0.03 -0.04 1.64 1.77 2nlnA5 LEU 35 HD13 0.27 -0.02 -0.04 -0.04 0.93 1.10 2nlnA5 LEU 35 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 2nlnA5 SER 36 H 0.05 0.37 -0.25 -0.55 8.46 8.08 2nlnA5 SER 36 HA 0.01 -0.03 0.31 -0.75 4.49 4.03 2nlnA5 SER 36 HB2 0.01 0.13 0.04 -0.04 3.95 4.09 2nlnA5 SER 36 HB3 0.01 0.03 -0.06 -0.04 3.93 3.88 2nlnA5 LYS 37 H 0.03 0.33 -0.38 -0.55 8.42 7.85 2nlnA5 LYS 37 HA 0.02 0.17 0.80 -0.75 4.32 4.56 2nlnA5 LYS 37 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 2nlnA5 LYS 37 HB3 0.01 -0.09 0.07 -0.04 1.79 1.75 2nlnA5 LYS 37 HG2 0.01 0.09 -0.03 -0.04 1.46 1.48 2nlnA5 LYS 37 HG3 0.01 -0.06 -0.61 -0.04 1.46 0.75 2nlnA5 LYS 37 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 2nlnA5 LYS 37 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.57 2nlnA5 LYS 37 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2nlnA5 LYS 37 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2nlnA5 MET 38 H 0.04 0.26 0.01 -0.55 8.47 8.23 2nlnA5 MET 38 HA 0.03 -0.11 0.32 -0.75 4.52 4.00 2nlnA5 MET 38 HB2 0.06 0.00 -0.12 -0.04 2.15 2.05 2nlnA5 MET 38 HB3 0.04 -0.05 -0.04 -0.04 2.03 1.94 2nlnA5 MET 38 HG2 0.05 0.30 -0.04 -0.04 2.63 2.89 2nlnA5 MET 38 HG3 0.06 -0.07 -0.09 -0.04 2.56 2.42 2nlnA5 MET 38 HE3 0.03 -0.03 -0.07 -0.04 2.10 1.98 2nlnA5 SER 39 H 0.03 -0.01 0.16 -0.55 8.46 8.09 2nlnA5 SER 39 HA 0.04 0.25 0.48 -0.75 4.49 4.51 2nlnA5 SER 39 HB2 0.02 0.14 0.15 -0.04 3.95 4.23 2nlnA5 SER 39 HB3 0.02 -0.08 0.12 -0.04 3.93 3.95 2nlnA5 ALA 40 H 0.03 0.16 0.16 -0.55 8.40 8.21 2nlnA5 ALA 40 HA 0.05 0.19 0.43 -0.75 4.34 4.25 2nlnA5 ALA 40 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 2nlnA5 SER 41 H 0.00 0.11 -0.05 -0.55 8.46 7.98 2nlnA5 SER 41 HA -0.01 0.09 0.33 -0.75 4.49 4.14 2nlnA5 SER 41 HB2 0.00 -0.05 0.10 -0.04 3.95 3.95 2nlnA5 SER 41 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.93 2nlnA5 GLN 42 H 0.00 0.13 -0.23 -0.55 8.47 7.82 2nlnA5 GLN 42 HA -0.02 0.02 0.35 -0.75 4.36 3.96 2nlnA5 GLN 42 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 2nlnA5 GLN 42 HB3 0.00 -0.03 0.10 -0.04 2.02 2.04 2nlnA5 GLN 42 HG2 0.02 -0.08 -0.01 -0.04 2.40 2.29 2nlnA5 GLN 42 HG3 0.01 0.20 -0.11 -0.04 2.39 2.45 2nlnA5 GLN 42 HE21 0.02 0.22 0.05 -0.04 6.97 7.23 2nlnA5 GLN 42 HE22 0.02 -0.11 -0.04 -0.04 7.69 7.53 2nlnA5 VAL 43 H -0.01 0.28 -0.79 -0.55 8.24 7.18 2nlnA5 VAL 43 HA -0.12 -0.02 0.36 -0.75 4.13 3.60 2nlnA5 VAL 43 HB 0.01 0.11 0.09 -0.04 2.12 2.29 2nlnA5 VAL 43 HG13 0.13 -0.05 -0.09 -0.04 0.97 0.93 2nlnA5 VAL 43 HG23 0.08 -0.00 0.09 -0.04 0.95 1.07 2nlnA5 LYS 44 H -0.04 0.56 -0.17 -0.55 8.42 8.22 2nlnA5 LYS 44 HA -0.06 -0.06 0.38 -0.75 4.32 3.83 2nlnA5 LYS 44 HB2 -0.02 0.21 0.17 -0.04 1.87 2.19 2nlnA5 LYS 44 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.69 2nlnA5 LYS 44 HG2 -0.07 -0.08 0.02 -0.04 1.46 1.29 2nlnA5 LYS 44 HG3 -0.06 0.02 0.04 -0.04 1.46 1.42 2nlnA5 LYS 44 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 2nlnA5 LYS 44 HD3 -0.03 0.00 0.13 -0.04 1.68 1.74 2nlnA5 LYS 44 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2nlnA5 LYS 44 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2nlnA5 ASP 45 H -0.04 0.25 -0.27 -0.55 8.40 7.79 2nlnA5 ASP 45 HA -0.01 0.07 0.45 -0.75 4.63 4.38 2nlnA5 ASP 45 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.72 2nlnA5 ASP 45 HB3 -0.05 0.18 0.20 -0.04 2.70 3.00 2nlnA5 ILE 46 H -0.16 0.58 0.00 -0.55 8.25 8.13 2nlnA5 ILE 46 HA -0.31 -0.03 0.38 -0.75 4.18 3.47 2nlnA5 ILE 46 HB -0.39 0.07 0.24 -0.04 1.89 1.77 2nlnA5 ILE 46 HG12 -0.14 -0.01 -0.02 -0.04 1.49 1.28 2nlnA5 ILE 46 HG13 -0.30 -0.05 0.03 -0.04 1.21 0.84 2nlnA5 ILE 46 HG23 -1.21 -0.02 -0.14 -0.04 0.93 -0.48 2nlnA5 ILE 46 HD13 -0.08 0.03 0.00 -0.04 0.88 0.79 2nlnA5 PHE 47 H -0.44 0.94 -0.04 -0.55 8.34 8.24 2nlnA5 PHE 47 HA -0.65 -0.09 0.27 -0.75 4.62 3.40 2nlnA5 PHE 47 HB2 -0.38 -0.10 0.06 -0.04 3.15 2.69 2nlnA5 PHE 47 HB3 -0.26 0.29 0.15 -0.04 3.06 3.20 2nlnA5 PHE 47 HD2 -0.04 0.13 -0.13 -0.04 7.28 7.20 2nlnA5 PHE 47 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 2nlnA5 PHE 47 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 2nlnA5 ARG 48 H -0.14 0.31 -0.71 -0.55 8.46 7.37 2nlnA5 ARG 48 HA -0.55 -0.03 0.21 -0.75 4.34 3.23 2nlnA5 ARG 48 HB2 -0.09 0.16 0.09 -0.04 1.90 2.02 2nlnA5 ARG 48 HB3 -0.11 -0.09 0.04 -0.04 1.80 1.60 2nlnA5 ARG 48 HG2 0.01 0.24 0.28 -0.04 1.67 2.17 2nlnA5 ARG 48 HG3 -0.01 -0.13 0.06 -0.04 1.67 1.56 2nlnA5 ARG 48 HD2 -0.14 -0.05 -0.06 -0.04 3.22 2.93 2nlnA5 ARG 48 HD3 0.21 -0.07 -0.00 -0.04 3.22 3.32 2nlnA5 PHE 49 H -0.11 0.75 -0.26 -0.55 8.34 8.17 2nlnA5 PHE 49 HA -0.15 -0.03 0.36 -0.75 4.62 4.05 2nlnA5 PHE 49 HB2 -0.22 -0.06 0.06 -0.04 3.15 2.89 2nlnA5 PHE 49 HB3 -0.15 -0.02 0.10 -0.04 3.06 2.95 2nlnA5 PHE 49 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.17 2nlnA5 PHE 49 HE2 -0.35 -0.08 -0.08 -0.04 7.38 6.83 2nlnA5 PHE 49 HZ -0.40 -0.07 -0.10 -0.04 7.32 6.71 2nlnA5 ILE 50 H 0.09 0.12 -0.14 -0.55 8.25 7.76 2nlnA5 ILE 50 HA -0.06 -0.02 0.44 -0.75 4.18 3.78 2nlnA5 ILE 50 HB 0.15 -0.19 0.22 -0.04 1.89 2.03 2nlnA5 ILE 50 HG12 0.07 0.17 0.09 -0.04 1.49 1.78 2nlnA5 ILE 50 HG13 -0.04 0.15 0.08 -0.04 1.21 1.36 2nlnA5 ILE 50 HG23 0.52 -0.02 0.01 -0.04 0.93 1.40 2nlnA5 ILE 50 HD13 0.36 -0.05 -0.01 -0.04 0.88 1.13 2nlnA5 ASP 51 H 0.02 -0.03 0.10 -0.55 8.40 7.95 2nlnA5 ASP 51 HA -0.03 0.15 0.49 -0.75 4.63 4.49 2nlnA5 ASP 51 HB2 0.07 -0.05 0.06 -0.04 2.71 2.75 2nlnA5 ASP 51 HB3 0.06 -0.07 -0.02 -0.04 2.70 2.63 2nlnA5 ASN 52 H -0.05 -0.01 0.11 -0.55 8.53 8.04 2nlnA5 ASN 52 HA -0.28 0.28 0.93 -0.75 4.76 4.94 2nlnA5 ASN 52 HB2 -0.16 0.27 -0.10 -0.04 2.88 2.84 2nlnA5 ASN 52 HB3 -0.07 -0.06 0.08 -0.04 2.79 2.70 2nlnA5 ASN 52 HD21 -0.06 0.00 0.14 -0.04 7.03 7.07 2nlnA5 ASN 52 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 2nlnA5 ASP 53 H -0.01 0.09 0.06 -0.55 8.40 7.99 2nlnA5 ASP 53 HA 0.01 0.18 1.02 -0.75 4.63 5.09 2nlnA5 ASP 53 HB2 -0.01 0.04 0.20 -0.04 2.71 2.89 2nlnA5 ASP 53 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 2nlnA5 GLN 54 H 0.01 0.22 -0.17 -0.55 8.47 7.99 2nlnA5 GLN 54 HA -0.01 0.26 0.91 -0.75 4.36 4.76 2nlnA5 GLN 54 HB2 0.08 0.34 0.19 -0.04 2.15 2.72 2nlnA5 GLN 54 HB3 0.08 -0.01 0.16 -0.04 2.02 2.21 2nlnA5 GLN 54 HG2 0.06 -0.06 -0.17 -0.04 2.40 2.19 2nlnA5 GLN 54 HG3 0.08 0.05 -0.08 -0.04 2.39 2.39 2nlnA5 GLN 54 HE21 0.19 0.24 0.12 -0.04 6.97 7.48 2nlnA5 GLN 54 HE22 0.14 -0.30 0.16 -0.04 7.69 7.65 2nlnA5 SER 55 H -0.11 -0.01 -0.33 -0.55 8.46 7.47 2nlnA5 SER 55 HA -0.16 0.05 0.26 -0.75 4.49 3.89 2nlnA5 SER 55 HB2 -0.55 0.18 0.50 -0.04 3.95 4.04 2nlnA5 SER 55 HB3 -0.21 -0.01 0.15 -0.04 3.93 3.82 2nlnA5 GLY 56 H -0.13 0.05 0.07 -0.55 8.43 7.88 2nlnA5 GLY 56 HA2 -0.04 0.02 0.32 -0.51 4.01 3.80 2nlnA5 GLY 56 HA3 -0.10 0.16 0.43 -0.51 4.01 3.99 2nlnA5 TYR 57 H -0.29 0.08 -0.64 -0.55 8.29 6.89 2nlnA5 TYR 57 HA 0.11 -0.01 0.33 -0.75 4.56 4.24 2nlnA5 TYR 57 HB2 0.06 -0.06 -0.03 -0.04 3.06 2.99 2nlnA5 TYR 57 HB3 0.04 0.15 -0.13 -0.04 2.98 3.00 2nlnA5 TYR 57 HD2 0.04 -0.06 -0.45 -0.04 7.15 6.64 2nlnA5 TYR 57 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.75 2nlnA5 LEU 58 H 0.29 0.05 -0.12 -0.55 8.37 8.05 2nlnA5 LEU 58 HA 0.21 0.20 0.87 -0.75 4.35 4.87 2nlnA5 LEU 58 HB2 0.19 -0.02 0.14 -0.04 1.64 1.90 2nlnA5 LEU 58 HB3 0.14 -0.08 0.10 -0.04 1.64 1.75 2nlnA5 LEU 58 HG 0.34 -0.01 -0.14 -0.04 1.64 1.78 2nlnA5 LEU 58 HD13 0.13 0.02 0.05 -0.04 0.93 1.09 2nlnA5 LEU 58 HD23 0.11 0.01 -0.50 -0.04 0.89 0.47 2nlnA5 ASP 59 H 0.11 0.16 0.20 -0.55 8.40 8.32 2nlnA5 ASP 59 HA 0.04 0.37 0.92 -0.75 4.63 5.20 2nlnA5 ASP 59 HB2 0.06 0.14 -0.31 -0.04 2.71 2.55 2nlnA5 ASP 59 HB3 0.07 -0.10 0.02 -0.04 2.70 2.65 2nlnA5 GLY 60 H -0.00 0.48 0.24 -0.55 8.43 8.61 2nlnA5 GLY 60 HA2 -0.04 0.04 0.30 -0.51 4.01 3.80 2nlnA5 GLY 60 HA3 -0.03 0.17 0.36 -0.51 4.01 4.00 2nlnA5 ASP 61 H -0.01 -0.02 -0.65 -0.55 8.40 7.18 2nlnA5 ASP 61 HA -0.06 0.17 0.54 -0.75 4.63 4.53 2nlnA5 ASP 61 HB2 0.03 -0.07 0.07 -0.04 2.71 2.70 2nlnA5 ASP 61 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 2nlnA5 GLU 62 H -0.00 0.14 0.06 -0.55 8.60 8.26 2nlnA5 GLU 62 HA -0.25 0.15 0.52 -0.75 4.29 3.96 2nlnA5 GLU 62 HB2 0.10 -0.11 0.17 -0.04 2.09 2.21 2nlnA5 GLU 62 HB3 0.26 0.00 0.08 -0.04 1.99 2.29 2nlnA5 GLU 62 HG2 0.11 -0.07 0.07 -0.04 2.34 2.41 2nlnA5 GLU 62 HG3 0.15 0.05 0.06 -0.04 2.34 2.56 2nlnA5 LEU 63 H -0.05 0.74 -0.06 -0.55 8.37 8.45 2nlnA5 LEU 63 HA 0.00 -0.03 0.27 -0.75 4.35 3.84 2nlnA5 LEU 63 HB2 -0.09 0.17 -0.03 -0.04 1.64 1.64 2nlnA5 LEU 63 HB3 -0.13 -0.04 -0.07 -0.04 1.64 1.36 2nlnA5 LEU 63 HG -0.00 -0.05 -0.91 -0.04 1.64 0.64 2nlnA5 LEU 63 HD13 -0.01 0.05 -0.24 -0.04 0.93 0.68 2nlnA5 LEU 63 HD23 0.06 -0.03 -0.08 -0.04 0.89 0.80 2nlnA5 LYS 64 H -0.22 0.34 -0.49 -0.55 8.42 7.50 2nlnA5 LYS 64 HA -0.08 -0.04 0.25 -0.75 4.32 3.70 2nlnA5 LYS 64 HB2 -0.05 -0.27 -0.16 -0.04 1.87 1.34 2nlnA5 LYS 64 HB3 -0.11 0.16 -0.23 -0.04 1.79 1.56 2nlnA5 LYS 64 HG2 -0.20 0.09 0.00 -0.04 1.46 1.31 2nlnA5 LYS 64 HG3 -0.35 0.12 -0.08 -0.04 1.46 1.10 2nlnA5 LYS 64 HD2 -1.21 0.14 0.03 -0.04 1.69 0.60 2nlnA5 LYS 64 HD3 -0.98 -0.04 -0.28 -0.04 1.68 0.35 2nlnA5 LYS 64 HE2 0.18 -0.01 -0.12 -0.04 2.99 2.99 2nlnA5 LYS 64 HE3 -0.02 -0.21 -0.11 -0.04 2.99 2.60 2nlnA5 TYR 65 H -0.19 0.91 -0.30 -0.55 8.29 8.16 2nlnA5 TYR 65 HA 0.09 0.03 0.58 -0.75 4.56 4.51 2nlnA5 TYR 65 HB2 0.05 0.07 0.04 -0.04 3.06 3.18 2nlnA5 TYR 65 HB3 0.03 -0.04 0.10 -0.04 2.98 3.02 2nlnA5 TYR 65 HD2 0.04 -0.07 0.02 -0.04 7.15 7.10 2nlnA5 TYR 65 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.80 2nlnA5 PHE 66 H 0.38 0.55 -0.32 -0.55 8.34 8.40 2nlnA5 PHE 66 HA -0.11 0.17 0.18 -0.75 4.62 4.10 2nlnA5 PHE 66 HB2 -0.15 -0.00 0.08 -0.04 3.15 3.04 2nlnA5 PHE 66 HB3 -0.01 0.23 0.20 -0.04 3.06 3.45 2nlnA5 PHE 66 HD2 0.11 -0.01 -0.11 -0.04 7.28 7.22 2nlnA5 PHE 66 HE2 0.16 -0.09 -0.03 -0.04 7.38 7.39 2nlnA5 PHE 66 HZ 0.11 -0.04 -0.01 -0.04 7.32 7.34 2nlnA5 LEU 67 H 0.04 0.12 -0.47 -0.55 8.37 7.51 2nlnA5 LEU 67 HA -0.40 0.22 0.63 -0.75 4.35 4.04 2nlnA5 LEU 67 HB2 -0.10 -0.01 0.15 -0.04 1.64 1.63 2nlnA5 LEU 67 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.51 2nlnA5 LEU 67 HG -1.78 0.02 -0.05 -0.04 1.64 -0.22 2nlnA5 LEU 67 HD13 0.20 -0.02 0.04 -0.04 0.93 1.11 2nlnA5 LEU 67 HD23 0.03 0.04 0.03 -0.04 0.89 0.96 2nlnA5 GLN 68 H 0.06 0.15 -0.15 -0.55 8.47 7.98 2nlnA5 GLN 68 HA -0.02 -0.38 0.52 -0.75 4.36 3.72 2nlnA5 GLN 68 HB2 0.15 0.13 0.26 -0.04 2.15 2.65 2nlnA5 GLN 68 HB3 0.02 0.10 0.02 -0.04 2.02 2.12 2nlnA5 GLN 68 HG2 0.07 -0.30 0.05 -0.04 2.40 2.18 2nlnA5 GLN 68 HG3 0.19 0.00 0.12 -0.04 2.39 2.66 2nlnA5 GLN 68 HE21 0.10 0.07 -0.11 -0.04 6.97 6.99 2nlnA5 GLN 68 HE22 0.12 0.05 -0.07 -0.04 7.69 7.74 2nlnA5 LYS 69 H 0.00 0.61 -0.07 -0.55 8.42 8.41 2nlnA5 LYS 69 HA -0.04 0.00 0.33 -0.75 4.32 3.85 2nlnA5 LYS 69 HB2 -0.10 0.12 0.13 -0.04 1.87 1.99 2nlnA5 LYS 69 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 2nlnA5 LYS 69 HG2 -0.00 0.06 -0.14 -0.04 1.46 1.33 2nlnA5 LYS 69 HG3 -0.04 0.10 -0.04 -0.04 1.46 1.43 2nlnA5 LYS 69 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 2nlnA5 LYS 69 HD3 0.06 -0.15 -0.11 -0.04 1.68 1.45 2nlnA5 LYS 69 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.86 2nlnA5 LYS 69 HE3 -0.04 0.10 0.02 -0.04 2.99 3.03 2nlnA5 PHE 70 H -0.00 0.22 -0.16 -0.55 8.34 7.84 2nlnA5 PHE 70 HA -0.08 0.08 0.45 -0.75 4.62 4.32 2nlnA5 PHE 70 HB2 -0.09 0.01 0.10 -0.04 3.15 3.13 2nlnA5 PHE 70 HB3 -0.30 0.10 0.19 -0.04 3.06 3.01 2nlnA5 PHE 70 HD2 -0.09 -0.02 0.06 -0.04 7.28 7.19 2nlnA5 PHE 70 HE2 0.03 -0.06 -0.02 -0.04 7.38 7.29 2nlnA5 PHE 70 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.26 2nlnA5 GLN 71 H -0.18 0.49 -0.06 -0.55 8.47 8.18 2nlnA5 GLN 71 HA -0.71 0.10 0.61 -0.75 4.36 3.60 2nlnA5 GLN 71 HB2 -0.31 -0.04 0.13 -0.04 2.15 1.88 2nlnA5 GLN 71 HB3 -0.15 -0.33 0.17 -0.04 2.02 1.68 2nlnA5 GLN 71 HG2 -0.15 0.02 -0.24 -0.04 2.40 1.98 2nlnA5 GLN 71 HG3 -0.26 0.06 -0.03 -0.04 2.39 2.12 2nlnA5 GLN 71 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.82 2nlnA5 GLN 71 HE22 -0.04 0.05 -0.07 -0.04 7.69 7.58 2nlnA5 SER 72 H -0.11 -0.13 0.27 -0.55 8.46 7.94 2nlnA5 SER 72 HA -0.06 0.10 0.40 -0.75 4.49 4.18 2nlnA5 SER 72 HB2 -0.09 0.06 0.33 -0.04 3.95 4.21 2nlnA5 SER 72 HB3 -0.06 -0.12 0.27 -0.04 3.93 3.97 2nlnA5 ASP 73 H -0.06 -0.12 0.08 -0.55 8.40 7.76 2nlnA5 ASP 73 HA -0.01 0.18 0.55 -0.75 4.63 4.60 2nlnA5 ASP 73 HB2 -0.03 0.14 -0.26 -0.04 2.71 2.52 2nlnA5 ASP 73 HB3 -0.03 -0.04 -0.06 -0.04 2.70 2.52 2nlnA5 ALA 74 H 0.01 -0.02 0.03 -0.55 8.40 7.87 2nlnA5 ALA 74 HA 0.04 0.09 0.36 -0.75 4.34 4.08 2nlnA5 ALA 74 HB3 0.09 -0.01 0.05 -0.04 1.41 1.50 2nlnA5 ARG 75 H 0.09 0.07 0.21 -0.55 8.46 8.27 2nlnA5 ARG 75 HA 0.05 0.28 0.60 -0.75 4.34 4.52 2nlnA5 ARG 75 HB2 0.04 0.07 0.13 -0.04 1.90 2.10 2nlnA5 ARG 75 HB3 0.06 0.08 0.13 -0.04 1.80 2.02 2nlnA5 ARG 75 HG2 0.07 -0.14 -0.32 -0.04 1.67 1.25 2nlnA5 ARG 75 HG3 0.06 0.06 -0.03 -0.04 1.67 1.72 2nlnA5 ARG 75 HD2 0.10 0.13 0.10 -0.04 3.22 3.50 2nlnA5 ARG 75 HD3 0.16 -0.23 0.15 -0.04 3.22 3.26 2nlnA5 GLU 76 H 0.12 -0.09 -0.10 -0.55 8.60 7.99 2nlnA5 GLU 76 HA 0.08 0.13 0.23 -0.75 4.29 3.97 2nlnA5 GLU 76 HB2 0.03 0.19 0.51 -0.04 2.09 2.78 2nlnA5 GLU 76 HB3 0.01 -0.01 0.17 -0.04 1.99 2.12 2nlnA5 GLU 76 HG2 0.11 -0.04 -0.18 -0.04 2.34 2.19 2nlnA5 GLU 76 HG3 0.07 0.01 -0.89 -0.04 2.34 1.50 2nlnA5 LEU 77 H 0.15 -0.02 0.12 -0.55 8.37 8.08 2nlnA5 LEU 77 HA 0.07 -0.02 0.27 -0.75 4.35 3.91 2nlnA5 LEU 77 HB2 -0.09 0.10 -0.17 -0.04 1.64 1.44 2nlnA5 LEU 77 HB3 -0.12 -0.17 0.05 -0.04 1.64 1.36 2nlnA5 LEU 77 HG 0.19 0.02 0.07 -0.04 1.64 1.88 2nlnA5 LEU 77 HD13 -0.96 0.03 -0.17 -0.04 0.93 -0.21 2nlnA5 LEU 77 HD23 0.15 -0.00 0.03 -0.04 0.89 1.02 2nlnA5 THR 78 H 0.02 0.00 -0.93 -0.55 8.28 6.82 2nlnA5 THR 78 HA -0.00 0.13 0.27 -0.75 4.39 4.03 2nlnA5 THR 78 HB -0.01 -0.05 0.26 -0.04 4.32 4.48 2nlnA5 THR 78 HG23 0.01 0.00 -0.03 -0.04 1.22 1.17 2nlnA5 GLU 79 H -0.02 0.12 0.21 -0.55 8.60 8.37 2nlnA5 GLU 79 HA -0.03 0.16 0.66 -0.75 4.29 4.32 2nlnA5 GLU 79 HB2 -0.02 -0.04 0.18 -0.04 2.09 2.16 2nlnA5 GLU 79 HB3 -0.03 0.05 0.07 -0.04 1.99 2.04 2nlnA5 GLU 79 HG2 -0.02 0.05 0.06 -0.04 2.34 2.39 2nlnA5 GLU 79 HG3 -0.01 -0.05 0.11 -0.04 2.34 2.35 2nlnA5 SER 80 H -0.03 0.01 0.07 -0.55 8.46 7.97 2nlnA5 SER 80 HA -0.06 0.11 0.45 -0.75 4.49 4.23 2nlnA5 SER 80 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 2nlnA5 SER 80 HB3 -0.05 0.23 0.31 -0.04 3.93 4.38 2nlnA5 GLU 81 H -0.04 0.26 -0.12 -0.55 8.60 8.15 2nlnA5 GLU 81 HA -0.09 -0.08 0.16 -0.75 4.29 3.52 2nlnA5 GLU 81 HB2 -0.01 0.06 -0.11 -0.04 2.09 1.99 2nlnA5 GLU 81 HB3 -0.06 -0.03 0.07 -0.04 1.99 1.93 2nlnA5 GLU 81 HG2 0.00 -0.19 0.23 -0.04 2.34 2.33 2nlnA5 GLU 81 HG3 0.07 0.03 0.11 -0.04 2.34 2.52 2nlnA5 THR 82 H -0.08 0.72 -0.18 -0.55 8.28 8.19 2nlnA5 THR 82 HA -0.17 -0.12 0.29 -0.75 4.39 3.63 2nlnA5 THR 82 HB -0.09 -0.08 0.07 -0.04 4.32 4.17 2nlnA5 THR 82 HG23 -0.12 0.02 -0.04 -0.04 1.22 1.04 2nlnA5 LYS 83 H -0.08 0.46 -0.76 -0.55 8.42 7.49 2nlnA5 LYS 83 HA -0.04 0.01 0.44 -0.75 4.32 3.97 2nlnA5 LYS 83 HB2 -0.06 0.04 0.17 -0.04 1.87 1.98 2nlnA5 LYS 83 HB3 -0.11 0.14 0.11 -0.04 1.79 1.89 2nlnA5 LYS 83 HG2 -0.06 -0.05 -0.12 -0.04 1.46 1.20 2nlnA5 LYS 83 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.40 2nlnA5 LYS 83 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2nlnA5 LYS 83 HD3 -0.10 0.04 -0.01 -0.04 1.68 1.57 2nlnA5 LYS 83 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.89 2nlnA5 LYS 83 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 2nlnA5 SER 84 H -0.10 0.61 -0.13 -0.55 8.46 8.30 2nlnA5 SER 84 HA 0.14 0.12 0.32 -0.75 4.49 4.31 2nlnA5 SER 84 HB2 -0.02 0.21 0.20 -0.04 3.95 4.30 2nlnA5 SER 84 HB3 0.33 -0.14 -0.02 -0.04 3.93 4.06 2nlnA5 LEU 85 H -0.04 0.23 -0.15 -0.55 8.37 7.87 2nlnA5 LEU 85 HA 0.08 0.02 0.36 -0.75 4.35 4.05 2nlnA5 LEU 85 HB2 -0.10 0.17 0.10 -0.04 1.64 1.77 2nlnA5 LEU 85 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.49 2nlnA5 LEU 85 HG -0.32 -0.04 -0.01 -0.04 1.64 1.23 2nlnA5 LEU 85 HD13 -0.40 -0.04 -0.04 -0.04 0.93 0.41 2nlnA5 LEU 85 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 2nlnA5 MET 86 H -0.00 0.59 -0.32 -0.55 8.47 8.19 2nlnA5 MET 86 HA 0.02 -0.03 0.29 -0.75 4.52 4.05 2nlnA5 MET 86 HB2 -0.02 0.09 0.17 -0.04 2.15 2.35 2nlnA5 MET 86 HB3 0.00 0.18 0.16 -0.04 2.03 2.34 2nlnA5 MET 86 HG2 -0.00 0.03 0.00 -0.04 2.63 2.62 2nlnA5 MET 86 HG3 -0.00 -0.04 0.11 -0.04 2.56 2.59 2nlnA5 MET 86 HE3 -0.02 -0.01 0.09 -0.04 2.10 2.13 2nlnA5 ASP 87 H 0.08 0.85 -0.13 -0.55 8.40 8.65 2nlnA5 ASP 87 HA 0.05 -0.06 0.37 -0.75 4.63 4.24 2nlnA5 ASP 87 HB2 0.38 0.09 0.08 -0.04 2.71 3.23 2nlnA5 ASP 87 HB3 0.19 -0.05 0.09 -0.04 2.70 2.90 2nlnA5 ALA 88 H 0.05 0.29 -1.10 -0.55 8.40 7.09 2nlnA5 ALA 88 HA -0.10 0.02 0.33 -0.75 4.34 3.84 2nlnA5 ALA 88 HB3 0.01 -0.06 0.07 -0.04 1.41 1.39 2nlnA5 ALA 89 H 0.00 0.23 -0.40 -0.55 8.40 7.68 2nlnA5 ALA 89 HA -0.04 0.21 0.55 -0.75 4.34 4.30 2nlnA5 ALA 89 HB3 0.02 -0.01 -0.26 -0.04 1.41 1.12 2nlnA5 ASP 90 H 0.03 0.27 0.10 -0.55 8.40 8.24 2nlnA5 ASP 90 HA 0.01 0.16 0.67 -0.75 4.63 4.72 2nlnA5 ASP 90 HB2 0.02 0.18 0.29 -0.04 2.71 3.17 2nlnA5 ASP 90 HB3 0.00 -0.49 0.41 -0.04 2.70 2.58 2nlnA5 ASN 91 H 0.01 0.50 -0.08 -0.55 8.53 8.40 2nlnA5 ASN 91 HA 0.01 0.20 0.50 -0.75 4.76 4.71 2nlnA5 ASN 91 HB2 0.01 -0.04 0.03 -0.04 2.88 2.85 2nlnA5 ASN 91 HB3 0.02 -0.00 -0.13 -0.04 2.79 2.63 2nlnA5 ASN 91 HD21 -0.00 0.17 -0.03 -0.04 7.03 7.13 2nlnA5 ASN 91 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 2nlnA5 ASP 92 H 0.00 0.18 0.06 -0.55 8.40 8.10 2nlnA5 ASP 92 HA -0.00 0.21 0.67 -0.75 4.63 4.76 2nlnA5 ASP 92 HB2 0.00 0.02 0.10 -0.04 2.71 2.80 2nlnA5 ASP 92 HB3 0.00 0.03 0.20 -0.04 2.70 2.90 2nlnA5 GLY 93 H -0.00 -0.00 -0.60 -0.55 8.43 7.27 2nlnA5 GLY 93 HA2 -0.01 0.23 0.65 -0.51 4.01 4.37 2nlnA5 GLY 93 HA3 -0.00 0.03 0.25 -0.51 4.01 3.78 2nlnA5 ASP 94 H -0.01 0.14 -0.22 -0.55 8.40 7.77 2nlnA5 ASP 94 HA -0.03 0.11 0.42 -0.75 4.63 4.38 2nlnA5 ASP 94 HB2 -0.02 0.29 -0.09 -0.04 2.71 2.85 2nlnA5 ASP 94 HB3 -0.02 -0.23 0.15 -0.04 2.70 2.56 2nlnA5 GLY 95 H -0.01 0.30 0.30 -0.55 8.43 8.48 2nlnA5 GLY 95 HA2 -0.01 0.15 0.51 -0.51 4.01 4.15 2nlnA5 GLY 95 HA3 -0.02 0.14 1.01 -0.51 4.01 4.63 2nlnA5 LYS 96 H -0.02 -0.00 0.21 -0.55 8.42 8.06 2nlnA5 LYS 96 HA 0.03 0.20 1.07 -0.75 4.32 4.86 2nlnA5 LYS 96 HB2 -0.09 0.16 0.12 -0.04 1.87 2.02 2nlnA5 LYS 96 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 2nlnA5 LYS 96 HG2 0.13 -0.23 -0.14 -0.04 1.46 1.18 2nlnA5 LYS 96 HG3 -0.04 0.07 -0.05 -0.04 1.46 1.40 2nlnA5 LYS 96 HD2 -0.00 -0.02 0.08 -0.04 1.69 1.71 2nlnA5 LYS 96 HD3 0.06 -0.20 -0.31 -0.04 1.68 1.19 2nlnA5 LYS 96 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2nlnA5 LYS 96 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 2nlnA5 ILE 97 H 0.13 0.28 0.04 -0.55 8.25 8.16 2nlnA5 ILE 97 HA 0.13 0.12 0.93 -0.75 4.18 4.61 2nlnA5 ILE 97 HB 0.20 -0.08 0.10 -0.04 1.89 2.06 2nlnA5 ILE 97 HG12 0.08 -0.10 -0.48 -0.04 1.49 0.95 2nlnA5 ILE 97 HG13 0.10 0.16 -0.14 -0.04 1.21 1.29 2nlnA5 ILE 97 HG23 0.30 0.02 -0.17 -0.04 0.93 1.03 2nlnA5 ILE 97 HD13 0.06 0.12 -0.17 -0.04 0.88 0.85 2nlnA5 GLY 98 H 0.14 0.14 0.07 -0.55 8.43 8.23 2nlnA5 GLY 98 HA2 0.32 0.27 0.78 -0.51 4.01 4.87 2nlnA5 GLY 98 HA3 0.06 0.12 0.34 -0.51 4.01 4.02 2nlnA5 ALA 99 H -1.11 0.24 0.10 -0.55 8.40 7.09 2nlnA5 ALA 99 HA -0.46 0.13 0.35 -0.75 4.34 3.61 2nlnA5 ALA 99 HB3 -1.20 0.05 0.10 -0.04 1.41 0.31 2nlnA5 ASP 100 H -0.24 0.11 -0.11 -0.55 8.40 7.61 2nlnA5 ASP 100 HA -0.07 0.12 0.37 -0.75 4.63 4.31 2nlnA5 ASP 100 HB2 -0.08 0.03 0.08 -0.04 2.71 2.70 2nlnA5 ASP 100 HB3 -0.05 -0.05 0.05 -0.04 2.70 2.61 2nlnA5 GLU 101 H -0.00 -0.02 -0.27 -0.55 8.60 7.75 2nlnA5 GLU 101 HA 0.03 0.13 0.39 -0.75 4.29 4.08 2nlnA5 GLU 101 HB2 0.07 -0.25 0.20 -0.04 2.09 2.07 2nlnA5 GLU 101 HB3 0.07 0.03 0.03 -0.04 1.99 2.08 2nlnA5 GLU 101 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 2nlnA5 GLU 101 HG3 0.03 0.05 0.02 -0.04 2.34 2.39 2nlnA5 PHE 102 H 0.19 0.94 -0.08 -0.55 8.34 8.85 2nlnA5 PHE 102 HA 0.06 0.10 0.34 -0.75 4.62 4.38 2nlnA5 PHE 102 HB2 0.15 -0.03 -0.08 -0.04 3.15 3.15 2nlnA5 PHE 102 HB3 0.05 0.10 0.10 -0.04 3.06 3.27 2nlnA5 PHE 102 HD2 0.09 0.01 -0.35 -0.04 7.28 6.99 2nlnA5 PHE 102 HE2 0.06 -0.03 -0.10 -0.04 7.38 7.28 2nlnA5 PHE 102 HZ -0.41 -0.04 -0.09 -0.04 7.32 6.74 2nlnA5 GLN 103 H 0.18 0.64 -0.24 -0.55 8.47 8.50 2nlnA5 GLN 103 HA 0.22 -0.02 0.37 -0.75 4.36 4.17 2nlnA5 GLN 103 HB2 0.02 0.22 0.14 -0.04 2.15 2.48 2nlnA5 GLN 103 HB3 0.03 -0.08 0.04 -0.04 2.02 1.97 2nlnA5 GLN 103 HG2 0.06 -0.06 -0.01 -0.04 2.40 2.35 2nlnA5 GLN 103 HG3 -0.03 0.00 -0.11 -0.04 2.39 2.21 2nlnA5 GLN 103 HE21 -0.04 -0.09 -0.07 -0.04 6.97 6.73 2nlnA5 GLN 103 HE22 -0.03 -0.14 -0.30 -0.04 7.69 7.18 2nlnA5 GLU 104 H 0.06 0.34 -0.62 -0.55 8.60 7.83 2nlnA5 GLU 104 HA 0.07 -0.03 0.40 -0.75 4.29 3.98 2nlnA5 GLU 104 HB2 0.02 0.19 0.18 -0.04 2.09 2.43 2nlnA5 GLU 104 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 2nlnA5 GLU 104 HG2 0.02 0.19 0.26 -0.04 2.34 2.78 2nlnA5 GLU 104 HG3 0.02 -0.12 0.05 -0.04 2.34 2.25 2nlnA5 MET 105 H -0.03 0.39 -0.14 -0.55 8.47 8.15 2nlnA5 MET 105 HA -0.04 0.02 0.40 -0.75 4.52 4.15 2nlnA5 MET 105 HB2 -0.22 0.20 0.36 -0.04 2.15 2.45 2nlnA5 MET 105 HB3 -0.24 -0.12 0.13 -0.04 2.03 1.75 2nlnA5 MET 105 HG2 -0.10 -0.07 0.02 -0.04 2.63 2.45 2nlnA5 MET 105 HG3 -0.19 0.08 0.12 -0.04 2.56 2.53 2nlnA5 MET 105 HE3 -0.14 -0.04 -0.09 -0.04 2.10 1.79 2nlnA5 VAL 106 H 0.01 0.23 -0.05 -0.55 8.24 7.88 2nlnA5 VAL 106 HA 0.03 0.03 0.30 -0.75 4.13 3.73 2nlnA5 VAL 106 HB 0.14 -0.13 0.05 -0.04 2.12 2.13 2nlnA5 VAL 106 HG13 0.15 0.01 -0.04 -0.04 0.97 1.04 2nlnA5 VAL 106 HG23 0.08 0.00 -0.03 -0.04 0.95 0.96 2nlnA5 HIS 107 H 0.13 0.28 -0.54 -0.55 8.41 7.73 2nlnA5 HIS 107 HA 0.01 0.06 0.58 -0.75 4.63 4.53 2nlnA5 HIS 107 HB2 0.02 -0.05 0.06 -0.04 3.26 3.25 2nlnA5 HIS 107 HB3 0.01 -0.05 0.19 -0.04 3.20 3.30 2nlnA5 HIS 107 HD2 0.01 -0.05 0.00 -0.04 6.97 6.89 2nlnA5 HIS 107 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 2nlnA5 SER 108 H 0.14 0.48 0.13 -0.55 8.46 8.67 2nlnA5 SER 108 HA 0.03 -0.05 0.23 -0.75 4.49 3.95 2nlnA5 SER 108 HB2 -0.01 0.13 0.02 -0.04 3.95 4.04 2nlnA5 SER 108 HB3 -0.05 0.16 -0.23 -0.04 3.93 3.77