============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 13 0.900 36.536 93.482 38.858 -99.200 -91.000 PHE 20 1.000 33.117 75.191 33.345 -99.200 -91.000 PHE 26 1.000 38.494 76.553 44.517 -99.200 -91.000 PHE 58 1.000 25.877 84.854 53.815 -99.200 -91.000 TYR 70 0.840 43.377 77.648 41.108 -99.200 -91.000 TYR 82 0.840 16.933 93.305 47.956 -99.200 -91.000 HIS 110 0.900 50.898 60.934 41.274 -99.200 -91.000 PHE 118 1.000 51.188 69.959 46.069 -99.200 -91.000 TYR 133 0.840 50.348 62.486 51.306 -99.200 -91.000 PHE 138 1.000 57.299 69.176 42.520 -99.200 -91.000 HIS 140 0.900 53.305 79.876 40.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5at1D1 GLY 8 HA2 -0.01 -0.06 0.12 -0.51 4.01 3.56 5at1D1 GLY 8 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.56 5at1D1 VAL 9 H -0.01 0.10 0.06 -0.55 8.24 7.84 5at1D1 VAL 9 HA -0.00 0.15 0.85 -0.75 4.13 4.37 5at1D1 VAL 9 HB -0.01 0.06 0.01 -0.04 2.12 2.14 5at1D1 VAL 9 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 5at1D1 VAL 9 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 5at1D1 GLU 10 H 0.00 0.11 0.09 -0.55 8.60 8.26 5at1D1 GLU 10 HA 0.01 0.06 0.52 -0.75 4.29 4.12 5at1D1 GLU 10 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 5at1D1 GLU 10 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 5at1D1 GLU 10 HG2 0.01 0.12 -0.16 -0.04 2.34 2.27 5at1D1 GLU 10 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.31 5at1D1 ALA 11 H 0.02 0.06 0.10 -0.55 8.40 8.03 5at1D1 ALA 11 HA -0.00 0.09 0.33 -0.75 4.34 4.01 5at1D1 ALA 11 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 5at1D1 ILE 12 H -0.04 0.15 0.04 -0.55 8.25 7.85 5at1D1 ILE 12 HA -0.07 0.25 0.96 -0.75 4.18 4.57 5at1D1 ILE 12 HB -0.11 -0.12 0.01 -0.04 1.89 1.63 5at1D1 ILE 12 HG12 -0.06 -0.00 -0.19 -0.04 1.49 1.19 5at1D1 ILE 12 HG13 -0.10 -0.04 -0.53 -0.04 1.21 0.49 5at1D1 ILE 12 HG23 -0.05 0.03 -0.21 -0.04 0.93 0.66 5at1D1 ILE 12 HD13 -0.10 0.08 -0.38 -0.04 0.88 0.44 5at1D1 LYS 13 H -0.19 0.15 0.12 -0.55 8.42 7.94 5at1D1 LYS 13 HA -0.92 0.07 0.51 -0.75 4.32 3.22 5at1D1 LYS 13 HB2 -0.30 0.05 0.10 -0.04 1.87 1.67 5at1D1 LYS 13 HB3 -0.18 0.01 0.13 -0.04 1.79 1.71 5at1D1 LYS 13 HG2 -0.51 -0.10 0.05 -0.04 1.46 0.86 5at1D1 LYS 13 HG3 -0.07 0.05 0.01 -0.04 1.46 1.40 5at1D1 LYS 13 HD2 -0.06 0.03 -0.09 -0.04 1.69 1.53 5at1D1 LYS 13 HD3 -0.10 -0.02 -0.44 -0.04 1.68 1.07 5at1D1 LYS 13 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 5at1D1 LYS 13 HE3 0.04 0.02 -0.02 -0.04 2.99 3.00 5at1D1 ARG 14 H -0.15 0.25 0.09 -0.55 8.46 8.10 5at1D1 ARG 14 HA -0.05 0.34 0.46 -0.75 4.34 4.34 5at1D1 ARG 14 HB2 -0.04 -0.01 -0.45 -0.04 1.90 1.36 5at1D1 ARG 14 HB3 -0.07 -0.08 0.00 -0.04 1.80 1.62 5at1D1 ARG 14 HG2 0.12 -0.03 0.02 -0.04 1.67 1.74 5at1D1 ARG 14 HG3 0.21 -0.01 0.17 -0.04 1.67 2.00 5at1D1 ARG 14 HD2 0.04 -0.00 -0.11 -0.04 3.22 3.11 5at1D1 ARG 14 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.16 5at1D1 GLY 15 H -0.21 0.62 0.39 -0.55 8.43 8.68 5at1D1 GLY 15 HA2 -0.67 -0.09 0.39 -0.51 4.01 3.13 5at1D1 GLY 15 HA3 -0.26 0.20 1.11 -0.51 4.01 4.55 5at1D1 THR 16 H -0.17 0.66 0.40 -0.55 8.28 8.62 5at1D1 THR 16 HA -0.05 0.40 1.07 -0.75 4.39 5.06 5at1D1 THR 16 HB -0.08 -0.04 0.10 -0.04 4.32 4.26 5at1D1 THR 16 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 5at1D1 VAL 17 H -0.02 0.48 0.24 -0.55 8.24 8.38 5at1D1 VAL 17 HA -0.04 0.18 0.91 -0.75 4.13 4.42 5at1D1 VAL 17 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 5at1D1 VAL 17 HG13 -0.03 0.01 -0.27 -0.04 0.97 0.64 5at1D1 VAL 17 HG23 -0.04 -0.02 -0.18 -0.04 0.95 0.67 5at1D1 ILE 18 H -0.03 0.82 0.22 -0.55 8.25 8.71 5at1D1 ILE 18 HA -0.01 0.22 0.76 -0.75 4.18 4.40 5at1D1 ILE 18 HB -0.02 -0.11 0.27 -0.04 1.89 2.00 5at1D1 ILE 18 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.29 5at1D1 ILE 18 HG13 -0.03 -0.02 -0.12 -0.04 1.21 0.99 5at1D1 ILE 18 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.80 5at1D1 ILE 18 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 5at1D1 ASP 19 H -0.00 0.77 0.36 -0.55 8.40 8.98 5at1D1 ASP 19 HA -0.09 0.04 0.78 -0.75 4.63 4.62 5at1D1 ASP 19 HB2 -0.04 0.02 -0.02 -0.04 2.71 2.63 5at1D1 ASP 19 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 5at1D1 HIS 20 H -0.26 0.15 0.19 -0.55 8.41 7.95 5at1D1 HIS 20 HA 0.01 0.03 0.27 -0.75 4.63 4.18 5at1D1 HIS 20 HB2 0.01 0.01 -0.18 -0.04 3.26 3.06 5at1D1 HIS 20 HB3 0.01 0.04 0.13 -0.04 3.20 3.34 5at1D1 HIS 20 HD2 0.00 -0.00 -0.07 -0.04 6.97 6.86 5at1D1 HIS 20 HE1 0.01 -0.04 -0.10 -0.04 7.75 7.57 5at1D1 ILE 21 H 0.01 0.31 -0.01 -0.55 8.25 8.00 5at1D1 ILE 21 HA 0.06 0.10 0.44 -0.75 4.18 4.02 5at1D1 ILE 21 HB 0.03 -0.13 0.03 -0.04 1.89 1.78 5at1D1 ILE 21 HG12 0.03 0.03 -0.11 -0.04 1.49 1.39 5at1D1 ILE 21 HG13 0.02 0.03 -0.29 -0.04 1.21 0.92 5at1D1 ILE 21 HG23 0.06 0.05 -0.10 -0.04 0.93 0.90 5at1D1 ILE 21 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.64 5at1D1 PRO 22 HA 0.05 0.19 0.72 -0.51 4.44 4.89 5at1D1 PRO 22 HB2 0.05 0.07 0.13 -0.04 2.28 2.49 5at1D1 PRO 22 HB3 0.05 0.07 0.21 -0.04 2.02 2.31 5at1D1 PRO 22 HG2 0.07 0.01 0.17 -0.04 2.03 2.24 5at1D1 PRO 22 HG3 0.05 0.07 0.17 -0.04 2.03 2.28 5at1D1 PRO 22 HD2 0.06 -0.01 0.35 -0.04 3.68 4.04 5at1D1 PRO 22 HD3 0.06 0.27 0.23 -0.04 3.65 4.17 5at1D1 ALA 23 H 0.04 0.25 0.13 -0.55 8.40 8.28 5at1D1 ALA 23 HA 0.04 -0.05 0.28 -0.75 4.34 3.86 5at1D1 ALA 23 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 5at1D1 GLN 24 H 0.04 0.09 0.11 -0.55 8.47 8.17 5at1D1 GLN 24 HA 0.06 -0.03 0.35 -0.75 4.36 3.99 5at1D1 GLN 24 HB2 0.05 0.25 -0.01 -0.04 2.15 2.39 5at1D1 GLN 24 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 5at1D1 GLN 24 HG2 0.03 -0.02 -0.21 -0.04 2.40 2.15 5at1D1 GLN 24 HG3 0.03 0.06 -0.04 -0.04 2.39 2.40 5at1D1 GLN 24 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 5at1D1 GLN 24 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 5at1D1 ILE 25 H 0.07 0.53 -0.68 -0.55 8.25 7.62 5at1D1 ILE 25 HA 0.09 0.10 0.43 -0.75 4.18 4.05 5at1D1 ILE 25 HB 0.08 0.02 -0.03 -0.04 1.89 1.92 5at1D1 ILE 25 HG12 0.07 0.20 -0.09 -0.04 1.49 1.63 5at1D1 ILE 25 HG13 0.09 0.11 0.07 -0.04 1.21 1.44 5at1D1 ILE 25 HG23 0.15 -0.00 -0.17 -0.04 0.93 0.86 5at1D1 ILE 25 HD13 0.10 -0.03 -0.02 -0.04 0.88 0.89 5at1D1 GLY 26 H 0.08 0.18 -0.16 -0.55 8.43 7.98 5at1D1 GLY 26 HA2 0.06 0.07 0.26 -0.51 4.01 3.89 5at1D1 GLY 26 HA3 0.07 0.02 0.19 -0.51 4.01 3.79 5at1D1 PHE 27 H 0.21 0.13 -0.49 -0.55 8.34 7.63 5at1D1 PHE 27 HA -0.00 0.08 0.58 -0.75 4.62 4.53 5at1D1 PHE 27 HB2 0.00 -0.07 0.01 -0.04 3.15 3.06 5at1D1 PHE 27 HB3 -0.00 0.13 0.01 -0.04 3.06 3.16 5at1D1 PHE 27 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 5at1D1 PHE 27 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 5at1D1 PHE 27 HZ -0.01 0.03 -0.03 -0.04 7.32 7.26 5at1D1 LYS 28 H 0.07 0.22 -0.13 -0.55 8.42 8.03 5at1D1 LYS 28 HA -0.14 0.02 0.37 -0.75 4.32 3.82 5at1D1 LYS 28 HB2 0.01 0.10 0.24 -0.04 1.87 2.17 5at1D1 LYS 28 HB3 -0.17 -0.01 0.00 -0.04 1.79 1.57 5at1D1 LYS 28 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.43 5at1D1 LYS 28 HG3 0.05 0.05 0.07 -0.04 1.46 1.60 5at1D1 LYS 28 HD2 0.14 0.02 0.01 -0.04 1.69 1.81 5at1D1 LYS 28 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 5at1D1 LYS 28 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 5at1D1 LYS 28 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 5at1D1 LEU 29 H -0.00 0.58 -0.20 -0.55 8.37 8.19 5at1D1 LEU 29 HA 0.25 0.00 0.18 -0.75 4.35 4.03 5at1D1 LEU 29 HB2 0.04 0.07 0.06 -0.04 1.64 1.76 5at1D1 LEU 29 HB3 0.07 -0.03 -0.04 -0.04 1.64 1.61 5at1D1 LEU 29 HG 0.06 0.21 -0.12 -0.04 1.64 1.76 5at1D1 LEU 29 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 5at1D1 LEU 29 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.85 5at1D1 LEU 30 H -0.08 0.41 -0.17 -0.55 8.37 7.98 5at1D1 LEU 30 HA -0.04 -0.09 0.28 -0.75 4.35 3.74 5at1D1 LEU 30 HB2 -0.41 0.12 0.10 -0.04 1.64 1.40 5at1D1 LEU 30 HB3 -0.15 -0.06 -0.07 -0.04 1.64 1.31 5at1D1 LEU 30 HG 0.00 0.22 0.07 -0.04 1.64 1.89 5at1D1 LEU 30 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.95 5at1D1 LEU 30 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 5at1D1 SER 31 H -0.41 0.53 -0.15 -0.55 8.46 7.88 5at1D1 SER 31 HA -0.24 -0.00 0.43 -0.75 4.49 3.93 5at1D1 SER 31 HB2 -0.28 0.05 0.19 -0.04 3.95 3.87 5at1D1 SER 31 HB3 -0.22 -0.02 0.05 -0.04 3.93 3.70 5at1D1 LEU 32 H -0.31 0.68 0.08 -0.55 8.37 8.28 5at1D1 LEU 32 HA -0.35 0.04 0.26 -0.75 4.35 3.54 5at1D1 LEU 32 HB2 -0.73 0.04 0.06 -0.04 1.64 0.98 5at1D1 LEU 32 HB3 -1.02 -0.05 -0.01 -0.04 1.64 0.52 5at1D1 LEU 32 HG -0.33 0.02 0.09 -0.04 1.64 1.39 5at1D1 LEU 32 HD13 -0.59 -0.03 -0.07 -0.04 0.93 0.20 5at1D1 LEU 32 HD23 -0.24 -0.00 0.02 -0.04 0.89 0.63 5at1D1 PHE 33 H -0.18 0.62 -0.11 -0.55 8.34 8.12 5at1D1 PHE 33 HA -0.05 0.14 0.61 -0.75 4.62 4.56 5at1D1 PHE 33 HB2 -0.07 0.07 0.01 -0.04 3.15 3.12 5at1D1 PHE 33 HB3 -0.04 -0.07 0.10 -0.04 3.06 3.01 5at1D1 PHE 33 HD2 -0.07 0.05 0.01 -0.04 7.28 7.23 5at1D1 PHE 33 HE2 -0.14 -0.03 -0.10 -0.04 7.38 7.07 5at1D1 PHE 33 HZ 0.06 0.05 -0.16 -0.04 7.32 7.22 5at1D1 LYS 34 H -0.10 0.37 -0.60 -0.55 8.42 7.53 5at1D1 LYS 34 HA -0.06 0.09 0.33 -0.75 4.32 3.92 5at1D1 LYS 34 HB2 -0.01 0.06 -0.31 -0.04 1.87 1.57 5at1D1 LYS 34 HB3 -0.03 -0.10 0.14 -0.04 1.79 1.77 5at1D1 LYS 34 HG2 -0.06 -0.04 0.03 -0.04 1.46 1.34 5at1D1 LYS 34 HG3 -0.10 0.26 -0.09 -0.04 1.46 1.48 5at1D1 LYS 34 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.53 5at1D1 LYS 34 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.58 5at1D1 LYS 34 HE2 0.00 0.02 -0.15 -0.04 2.99 2.82 5at1D1 LYS 34 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.82 5at1D1 LEU 35 H 0.01 0.16 -0.29 -0.55 8.37 7.70 5at1D1 LEU 35 HA 0.01 0.12 0.22 -0.75 4.35 3.95 5at1D1 LEU 35 HB2 0.00 -0.05 -0.06 -0.04 1.64 1.49 5at1D1 LEU 35 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 5at1D1 LEU 35 HG 0.10 0.08 -0.24 -0.04 1.64 1.54 5at1D1 LEU 35 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.68 5at1D1 LEU 35 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 5at1D1 THR 36 H -0.02 0.13 -0.36 -0.55 8.28 7.48 5at1D1 THR 36 HA -0.01 0.10 0.50 -0.75 4.39 4.23 5at1D1 THR 36 HB -0.00 -0.00 0.01 -0.04 4.32 4.29 5at1D1 THR 36 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 5at1D1 GLU 37 H -0.01 0.41 -0.33 -0.55 8.60 8.13 5at1D1 GLU 37 HA -0.01 0.04 0.58 -0.75 4.29 4.14 5at1D1 GLU 37 HB2 -0.01 0.25 0.23 -0.04 2.09 2.52 5at1D1 GLU 37 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 5at1D1 GLU 37 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 5at1D1 GLU 37 HG3 -0.02 -0.09 -0.05 -0.04 2.34 2.14 5at1D1 THR 38 H -0.01 0.66 -0.13 -0.55 8.28 8.26 5at1D1 THR 38 HA -0.00 -0.01 0.27 -0.75 4.39 3.89 5at1D1 THR 38 HB -0.01 0.16 -0.10 -0.04 4.32 4.33 5at1D1 THR 38 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.01 5at1D1 ASP 39 H -0.00 0.18 -0.05 -0.55 8.40 7.98 5at1D1 ASP 39 HA -0.00 0.19 0.98 -0.75 4.63 5.04 5at1D1 ASP 39 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 5at1D1 ASP 39 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.84 5at1D1 GLN 40 H -0.01 0.60 -0.03 -0.55 8.47 8.48 5at1D1 GLN 40 HA -0.02 0.03 0.43 -0.75 4.36 4.05 5at1D1 GLN 40 HB2 -0.02 0.04 -0.20 -0.04 2.15 1.93 5at1D1 GLN 40 HB3 -0.02 0.03 -0.26 -0.04 2.02 1.73 5at1D1 GLN 40 HG2 -0.04 0.01 -0.13 -0.04 2.40 2.20 5at1D1 GLN 40 HG3 -0.04 0.02 -0.21 -0.04 2.39 2.12 5at1D1 GLN 40 HE21 -0.03 -0.09 0.00 -0.04 6.97 6.81 5at1D1 GLN 40 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 5at1D1 ARG 41 H -0.03 0.11 0.08 -0.55 8.46 8.07 5at1D1 ARG 41 HA -0.02 0.09 0.39 -0.75 4.34 4.05 5at1D1 ARG 41 HB2 -0.02 -0.00 0.10 -0.04 1.90 1.94 5at1D1 ARG 41 HB3 -0.03 -0.07 0.18 -0.04 1.80 1.83 5at1D1 ARG 41 HG2 -0.03 -0.05 -0.09 -0.04 1.67 1.47 5at1D1 ARG 41 HG3 -0.02 0.12 -0.25 -0.04 1.67 1.48 5at1D1 ARG 41 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 5at1D1 ARG 41 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 5at1D1 ILE 42 H -0.01 0.25 0.31 -0.55 8.25 8.24 5at1D1 ILE 42 HA -0.03 0.25 1.11 -0.75 4.18 4.77 5at1D1 ILE 42 HB -0.00 -0.04 0.11 -0.04 1.89 1.92 5at1D1 ILE 42 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.30 5at1D1 ILE 42 HG13 -0.02 0.03 -0.40 -0.04 1.21 0.78 5at1D1 ILE 42 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 5at1D1 ILE 42 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 5at1D1 THR 43 H -0.02 0.72 0.34 -0.55 8.28 8.76 5at1D1 THR 43 HA -0.00 0.16 0.85 -0.75 4.39 4.64 5at1D1 THR 43 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 5at1D1 THR 43 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 5at1D1 ILE 44 H 0.01 0.28 0.12 -0.55 8.25 8.10 5at1D1 ILE 44 HA 0.01 0.23 1.07 -0.75 4.18 4.73 5at1D1 ILE 44 HB 0.03 0.00 0.06 -0.04 1.89 1.94 5at1D1 ILE 44 HG12 0.03 0.00 -0.12 -0.04 1.49 1.36 5at1D1 ILE 44 HG13 0.02 -0.07 -0.49 -0.04 1.21 0.63 5at1D1 ILE 44 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.75 5at1D1 ILE 44 HD13 0.06 0.01 -0.09 -0.04 0.88 0.82 5at1D1 GLY 45 H 0.00 0.63 0.26 -0.55 8.43 8.78 5at1D1 GLY 45 HA2 0.00 0.19 0.82 -0.51 4.01 4.51 5at1D1 GLY 45 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 5at1D1 LEU 46 H 0.00 0.34 0.11 -0.55 8.37 8.27 5at1D1 LEU 46 HA 0.02 0.03 0.90 -0.75 4.35 4.54 5at1D1 LEU 46 HB2 -0.01 0.08 -0.00 -0.04 1.64 1.67 5at1D1 LEU 46 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 5at1D1 LEU 46 HG 0.04 -0.04 -0.41 -0.04 1.64 1.19 5at1D1 LEU 46 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.81 5at1D1 LEU 46 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.79 5at1D1 ASN 47 H 0.01 0.05 0.09 -0.55 8.53 8.14 5at1D1 ASN 47 HA 0.01 0.05 0.31 -0.75 4.76 4.37 5at1D1 ASN 47 HB2 -0.00 0.13 -0.04 -0.04 2.88 2.93 5at1D1 ASN 47 HB3 0.00 0.04 0.17 -0.04 2.79 2.96 5at1D1 ASN 47 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 5at1D1 ASN 47 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 5at1D1 LEU 48 H 0.00 0.35 -0.06 -0.55 8.37 8.10 5at1D1 LEU 48 HA -0.00 0.11 0.51 -0.75 4.35 4.21 5at1D1 LEU 48 HB2 -0.01 0.01 -0.18 -0.04 1.64 1.41 5at1D1 LEU 48 HB3 -0.01 -0.03 -0.08 -0.04 1.64 1.48 5at1D1 LEU 48 HG -0.01 -0.02 -0.35 -0.04 1.64 1.22 5at1D1 LEU 48 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 5at1D1 LEU 48 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 5at1D1 PRO 49 HA 0.01 0.38 0.61 -0.51 4.44 4.94 5at1D1 PRO 49 HB2 0.01 -0.09 0.10 -0.04 2.28 2.26 5at1D1 PRO 49 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 5at1D1 PRO 49 HG2 0.00 -0.17 0.13 -0.04 2.03 1.96 5at1D1 PRO 49 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 5at1D1 PRO 49 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 5at1D1 PRO 49 HD3 0.00 0.24 0.17 -0.04 3.65 4.02 5at1D1 SER 50 H 0.01 0.09 0.01 -0.55 8.46 8.02 5at1D1 SER 50 HA 0.02 -0.01 0.32 -0.75 4.49 4.06 5at1D1 SER 50 HB2 0.05 -0.03 0.01 -0.04 3.95 3.94 5at1D1 SER 50 HB3 0.00 0.00 -0.16 -0.04 3.93 3.74 5at1D1 GLY 51 H 0.02 0.14 0.06 -0.55 8.43 8.11 5at1D1 GLY 51 HA2 0.02 0.10 0.32 -0.51 4.01 3.94 5at1D1 GLY 51 HA3 0.02 0.05 0.33 -0.51 4.01 3.90 5at1D1 GLU 52 H 0.04 -0.03 -0.50 -0.55 8.60 7.57 5at1D1 GLU 52 HA 0.02 0.05 0.21 -0.75 4.29 3.82 5at1D1 GLU 52 HB2 0.09 0.03 -0.14 -0.04 2.09 2.03 5at1D1 GLU 52 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 5at1D1 GLU 52 HG2 0.04 0.05 -0.02 -0.04 2.34 2.37 5at1D1 GLU 52 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 5at1D1 MET 53 H 0.04 0.51 -0.38 -0.55 8.47 8.09 5at1D1 MET 53 HA 0.03 0.11 0.43 -0.75 4.52 4.33 5at1D1 MET 53 HB2 0.10 -0.02 -0.18 -0.04 2.15 2.00 5at1D1 MET 53 HB3 0.06 0.06 0.04 -0.04 2.03 2.15 5at1D1 MET 53 HG2 0.03 -0.01 0.14 -0.04 2.63 2.75 5at1D1 MET 53 HG3 0.05 0.03 -0.14 -0.04 2.56 2.46 5at1D1 MET 53 HE3 0.04 -0.01 0.04 -0.04 2.10 2.14 5at1D1 GLY 54 H 0.03 0.27 -0.09 -0.55 8.43 8.09 5at1D1 GLY 54 HA2 0.02 -0.07 0.37 -0.51 4.01 3.81 5at1D1 GLY 54 HA3 0.02 0.06 0.75 -0.51 4.01 4.33 5at1D1 ARG 55 H 0.03 0.48 -0.11 -0.55 8.46 8.31 5at1D1 ARG 55 HA 0.02 0.47 1.00 -0.75 4.34 5.07 5at1D1 ARG 55 HB2 0.02 -0.07 0.07 -0.04 1.90 1.88 5at1D1 ARG 55 HB3 0.02 -0.15 -0.05 -0.04 1.80 1.58 5at1D1 ARG 55 HG2 0.01 0.15 -0.12 -0.04 1.67 1.67 5at1D1 ARG 55 HG3 0.01 -0.01 -0.26 -0.04 1.67 1.38 5at1D1 ARG 55 HD2 0.01 -0.13 -0.00 -0.04 3.22 3.06 5at1D1 ARG 55 HD3 0.01 0.04 -0.02 -0.04 3.22 3.20 5at1D1 LYS 56 H 0.01 0.78 0.24 -0.55 8.42 8.90 5at1D1 LYS 56 HA 0.04 0.17 0.79 -0.75 4.32 4.56 5at1D1 LYS 56 HB2 0.00 0.02 0.04 -0.04 1.87 1.88 5at1D1 LYS 56 HB3 0.06 0.03 -0.19 -0.04 1.79 1.65 5at1D1 LYS 56 HG2 -0.01 0.10 -0.29 -0.04 1.46 1.22 5at1D1 LYS 56 HG3 -0.03 -0.10 -0.40 -0.04 1.46 0.88 5at1D1 LYS 56 HD2 -0.18 -0.02 -0.11 -0.04 1.69 1.35 5at1D1 LYS 56 HD3 -0.31 0.01 -0.09 -0.04 1.68 1.25 5at1D1 LYS 56 HE2 -0.09 -0.02 -0.17 -0.04 2.99 2.67 5at1D1 LYS 56 HE3 -0.08 -0.03 -0.23 -0.04 2.99 2.62 5at1D1 ASP 57 H 0.02 0.86 0.29 -0.55 8.40 9.02 5at1D1 ASP 57 HA 0.01 0.11 0.91 -0.75 4.63 4.90 5at1D1 ASP 57 HB2 0.03 0.06 0.02 -0.04 2.71 2.79 5at1D1 ASP 57 HB3 0.03 0.02 0.12 -0.04 2.70 2.84 5at1D1 LEU 58 H -0.00 0.63 0.29 -0.55 8.37 8.75 5at1D1 LEU 58 HA -0.03 0.27 0.87 -0.75 4.35 4.72 5at1D1 LEU 58 HB2 -0.07 -0.02 -0.16 -0.04 1.64 1.35 5at1D1 LEU 58 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 5at1D1 LEU 58 HG -0.04 0.16 -0.28 -0.04 1.64 1.44 5at1D1 LEU 58 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.69 5at1D1 LEU 58 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.61 5at1D1 ILE 59 H -0.01 0.43 0.29 -0.55 8.25 8.41 5at1D1 ILE 59 HA -0.00 0.18 1.02 -0.75 4.18 4.63 5at1D1 ILE 59 HB -0.01 -0.04 0.11 -0.04 1.89 1.92 5at1D1 ILE 59 HG12 0.02 0.03 -0.05 -0.04 1.49 1.46 5at1D1 ILE 59 HG13 0.02 -0.14 -0.22 -0.04 1.21 0.83 5at1D1 ILE 59 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 5at1D1 ILE 59 HD13 0.02 0.03 -0.02 -0.04 0.88 0.86 5at1D1 LYS 60 H -0.02 0.82 0.33 -0.55 8.42 9.00 5at1D1 LYS 60 HA -0.04 0.15 0.92 -0.75 4.32 4.60 5at1D1 LYS 60 HB2 -0.03 -0.05 0.22 -0.04 1.87 1.97 5at1D1 LYS 60 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.70 5at1D1 LYS 60 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.27 5at1D1 LYS 60 HG3 -0.03 -0.02 -0.34 -0.04 1.46 1.03 5at1D1 LYS 60 HD2 -0.02 -0.01 -0.19 -0.04 1.69 1.43 5at1D1 LYS 60 HD3 -0.02 -0.01 -0.12 -0.04 1.68 1.49 5at1D1 LYS 60 HE2 -0.03 0.02 -0.12 -0.04 2.99 2.82 5at1D1 LYS 60 HE3 -0.03 -0.08 -0.13 -0.04 2.99 2.72 5at1D1 ILE 61 H -0.06 0.42 0.19 -0.55 8.25 8.25 5at1D1 ILE 61 HA -0.05 0.17 0.98 -0.75 4.18 4.53 5at1D1 ILE 61 HB -0.08 -0.10 0.09 -0.04 1.89 1.75 5at1D1 ILE 61 HG12 -0.03 0.08 -0.08 -0.04 1.49 1.42 5at1D1 ILE 61 HG13 -0.03 -0.01 -0.18 -0.04 1.21 0.94 5at1D1 ILE 61 HG23 -0.05 0.06 -0.12 -0.04 0.93 0.78 5at1D1 ILE 61 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.66 5at1D1 GLU 62 H -0.07 0.73 0.27 -0.55 8.60 8.99 5at1D1 GLU 62 HA -0.13 0.12 0.67 -0.75 4.29 4.20 5at1D1 GLU 62 HB2 -0.06 0.12 0.14 -0.04 2.09 2.25 5at1D1 GLU 62 HB3 -0.07 -0.09 0.11 -0.04 1.99 1.90 5at1D1 GLU 62 HG2 -0.09 -0.01 0.15 -0.04 2.34 2.35 5at1D1 GLU 62 HG3 -0.09 -0.04 0.11 -0.04 2.34 2.27 5at1D1 ASN 63 H -0.20 0.58 0.02 -0.55 8.53 8.39 5at1D1 ASN 63 HA -0.26 -0.05 0.12 -0.75 4.76 3.82 5at1D1 ASN 63 HB2 -0.07 0.10 -0.02 -0.04 2.88 2.86 5at1D1 ASN 63 HB3 -0.04 -0.00 0.11 -0.04 2.79 2.82 5at1D1 ASN 63 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.89 5at1D1 ASN 63 HD22 -0.05 0.05 -0.20 -0.04 7.74 7.50 5at1D1 THR 64 H -0.45 0.17 -0.22 -0.55 8.28 7.23 5at1D1 THR 64 HA -0.12 0.12 0.63 -0.75 4.39 4.27 5at1D1 THR 64 HB -0.15 -0.02 -0.19 -0.04 4.32 3.92 5at1D1 THR 64 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.91 5at1D1 PHE 65 H 0.09 0.25 -0.02 -0.55 8.34 8.11 5at1D1 PHE 65 HA -0.01 0.17 0.82 -0.75 4.62 4.84 5at1D1 PHE 65 HB2 -0.01 0.00 0.07 -0.04 3.15 3.17 5at1D1 PHE 65 HB3 -0.01 0.02 -0.09 -0.04 3.06 2.93 5at1D1 PHE 65 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.14 5at1D1 PHE 65 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 5at1D1 PHE 65 HZ -0.02 0.01 0.05 -0.04 7.32 7.31 5at1D1 LEU 66 H 0.04 0.19 -0.05 -0.55 8.37 8.01 5at1D1 LEU 66 HA 0.03 0.09 0.48 -0.75 4.35 4.20 5at1D1 LEU 66 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.64 5at1D1 LEU 66 HB3 -0.01 -0.05 -0.16 -0.04 1.64 1.37 5at1D1 LEU 66 HG -0.02 0.04 -0.06 -0.04 1.64 1.56 5at1D1 LEU 66 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.71 5at1D1 LEU 66 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 5at1D1 SER 67 H 0.03 0.21 0.17 -0.55 8.46 8.33 5at1D1 SER 67 HA 0.03 0.19 0.97 -0.75 4.49 4.92 5at1D1 SER 67 HB2 0.03 0.01 0.09 -0.04 3.95 4.03 5at1D1 SER 67 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 5at1D1 GLU 68 H 0.01 0.23 0.10 -0.55 8.60 8.39 5at1D1 GLU 68 HA 0.00 0.10 0.39 -0.75 4.29 4.03 5at1D1 GLU 68 HB2 0.01 0.01 -0.11 -0.04 2.09 1.96 5at1D1 GLU 68 HB3 0.00 0.07 0.12 -0.04 1.99 2.15 5at1D1 GLU 68 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 5at1D1 GLU 68 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 5at1D1 ASP 69 H 0.01 0.23 0.30 -0.55 8.40 8.39 5at1D1 ASP 69 HA 0.01 0.06 0.31 -0.75 4.63 4.25 5at1D1 ASP 69 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 5at1D1 ASP 69 HB3 0.02 -0.00 0.16 -0.04 2.70 2.84 5at1D1 GLN 70 H 0.00 0.38 -0.12 -0.55 8.47 8.19 5at1D1 GLN 70 HA -0.04 0.08 0.32 -0.75 4.36 3.97 5at1D1 GLN 70 HB2 -0.01 -0.07 -0.16 -0.04 2.15 1.87 5at1D1 GLN 70 HB3 -0.04 0.05 -0.03 -0.04 2.02 1.96 5at1D1 GLN 70 HG2 0.02 0.07 0.04 -0.04 2.40 2.49 5at1D1 GLN 70 HG3 0.02 -0.05 0.11 -0.04 2.39 2.43 5at1D1 GLN 70 HE21 0.03 0.03 0.08 -0.04 6.97 7.07 5at1D1 GLN 70 HE22 0.03 0.01 0.06 -0.04 7.69 7.75 5at1D1 VAL 71 H -0.03 0.17 -0.54 -0.55 8.24 7.29 5at1D1 VAL 71 HA -0.07 0.05 0.17 -0.75 4.13 3.52 5at1D1 VAL 71 HB -0.02 0.16 0.04 -0.04 2.12 2.27 5at1D1 VAL 71 HG13 -0.02 -0.00 -0.27 -0.04 0.97 0.64 5at1D1 VAL 71 HG23 -0.01 -0.04 -0.20 -0.04 0.95 0.65 5at1D1 ASP 72 H -0.02 0.25 -0.15 -0.55 8.40 7.93 5at1D1 ASP 72 HA -0.02 -0.01 0.45 -0.75 4.63 4.30 5at1D1 ASP 72 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 5at1D1 ASP 72 HB3 0.00 0.02 -0.00 -0.04 2.70 2.69 5at1D1 GLN 73 H -0.04 0.46 -0.20 -0.55 8.47 8.14 5at1D1 GLN 73 HA 0.07 0.01 0.42 -0.75 4.36 4.12 5at1D1 GLN 73 HB2 -0.12 0.15 0.13 -0.04 2.15 2.26 5at1D1 GLN 73 HB3 0.27 -0.05 0.08 -0.04 2.02 2.28 5at1D1 GLN 73 HG2 0.05 0.16 0.00 -0.04 2.40 2.58 5at1D1 GLN 73 HG3 0.15 -0.03 0.01 -0.04 2.39 2.48 5at1D1 GLN 73 HE21 0.09 0.18 0.23 -0.04 6.97 7.42 5at1D1 GLN 73 HE22 0.07 0.01 -0.05 -0.04 7.69 7.67 5at1D1 LEU 74 H -0.13 0.45 -0.36 -0.55 8.37 7.78 5at1D1 LEU 74 HA 0.05 -0.02 0.27 -0.75 4.35 3.89 5at1D1 LEU 74 HB2 -0.07 0.22 0.03 -0.04 1.64 1.78 5at1D1 LEU 74 HB3 -0.05 -0.11 0.07 -0.04 1.64 1.52 5at1D1 LEU 74 HG -0.34 0.20 0.07 -0.04 1.64 1.53 5at1D1 LEU 74 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.71 5at1D1 LEU 74 HD23 -0.51 -0.03 -0.06 -0.04 0.89 0.25 5at1D1 ALA 75 H -0.00 0.52 -0.60 -0.55 8.40 7.77 5at1D1 ALA 75 HA -0.01 0.03 0.10 -0.75 4.34 3.71 5at1D1 ALA 75 HB3 -0.02 -0.00 -0.25 -0.04 1.41 1.10 5at1D1 LEU 76 H -0.03 0.32 -0.33 -0.55 8.37 7.78 5at1D1 LEU 76 HA -0.19 0.09 0.54 -0.75 4.35 4.04 5at1D1 LEU 76 HB2 -0.14 0.02 0.04 -0.04 1.64 1.52 5at1D1 LEU 76 HB3 -0.66 0.03 -0.02 -0.04 1.64 0.95 5at1D1 LEU 76 HG -0.25 0.01 0.04 -0.04 1.64 1.40 5at1D1 LEU 76 HD13 -0.16 -0.01 -0.07 -0.04 0.93 0.65 5at1D1 LEU 76 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.61 5at1D1 TYR 77 H 0.06 0.39 -0.33 -0.55 8.29 7.86 5at1D1 TYR 77 HA 0.05 0.19 0.72 -0.75 4.56 4.77 5at1D1 TYR 77 HB2 0.08 0.01 0.06 -0.04 3.06 3.17 5at1D1 TYR 77 HB3 0.08 -0.06 -0.09 -0.04 2.98 2.86 5at1D1 TYR 77 HD2 0.13 0.04 -0.05 -0.04 7.15 7.22 5at1D1 TYR 77 HE2 0.12 0.03 -0.08 -0.04 6.85 6.88 5at1D1 ALA 78 H 0.13 0.50 0.03 -0.55 8.40 8.52 5at1D1 ALA 78 HA 0.07 0.17 0.70 -0.75 4.34 4.52 5at1D1 ALA 78 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 5at1D1 PRO 79 HA 0.00 0.07 0.35 -0.51 4.44 4.35 5at1D1 PRO 79 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 5at1D1 PRO 79 HB3 -0.03 0.36 0.13 -0.04 2.02 2.44 5at1D1 PRO 79 HG2 0.00 -0.02 -0.06 -0.04 2.03 1.91 5at1D1 PRO 79 HG3 -0.02 0.03 -0.03 -0.04 2.03 1.98 5at1D1 PRO 79 HD2 0.03 0.09 -0.02 -0.04 3.68 3.74 5at1D1 PRO 79 HD3 0.00 0.19 -0.34 -0.04 3.65 3.46 5at1D1 GLN 80 H 0.02 0.04 -0.46 -0.55 8.47 7.52 5at1D1 GLN 80 HA -0.00 0.18 0.83 -0.75 4.36 4.62 5at1D1 GLN 80 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.19 5at1D1 GLN 80 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.95 5at1D1 GLN 80 HG2 0.06 0.27 -0.07 -0.04 2.40 2.62 5at1D1 GLN 80 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 5at1D1 GLN 80 HE21 0.02 -0.00 0.03 -0.04 6.97 6.98 5at1D1 GLN 80 HE22 0.02 0.00 0.03 -0.04 7.69 7.69 5at1D1 ALA 81 H 0.03 0.35 -0.12 -0.55 8.40 8.12 5at1D1 ALA 81 HA 0.09 0.15 0.37 -0.75 4.34 4.20 5at1D1 ALA 81 HB3 0.02 -0.05 -0.01 -0.04 1.41 1.33 5at1D1 THR 82 H 0.12 0.22 0.21 -0.55 8.28 8.28 5at1D1 THR 82 HA 0.04 0.29 0.88 -0.75 4.39 4.84 5at1D1 THR 82 HB 0.09 -0.15 0.16 -0.04 4.32 4.38 5at1D1 THR 82 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 5at1D1 VAL 83 H 0.01 0.65 0.24 -0.55 8.24 8.60 5at1D1 VAL 83 HA 0.00 0.13 0.92 -0.75 4.13 4.42 5at1D1 VAL 83 HB 0.00 -0.08 0.00 -0.04 2.12 2.01 5at1D1 VAL 83 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 5at1D1 VAL 83 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.74 5at1D1 ASN 84 H 0.00 0.36 0.20 -0.55 8.53 8.55 5at1D1 ASN 84 HA 0.02 0.22 1.06 -0.75 4.76 5.31 5at1D1 ASN 84 HB2 0.00 -0.03 0.19 -0.04 2.88 3.00 5at1D1 ASN 84 HB3 0.02 0.06 0.05 -0.04 2.79 2.88 5at1D1 ASN 84 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 5at1D1 ASN 84 HD22 0.01 0.15 0.01 -0.04 7.74 7.86 5at1D1 ARG 85 H 0.04 0.28 0.21 -0.55 8.46 8.45 5at1D1 ARG 85 HA 0.11 0.29 0.90 -0.75 4.34 4.89 5at1D1 ARG 85 HB2 0.07 -0.15 0.08 -0.04 1.90 1.86 5at1D1 ARG 85 HB3 0.20 0.03 0.02 -0.04 1.80 2.01 5at1D1 ARG 85 HG2 0.12 0.02 -0.08 -0.04 1.67 1.70 5at1D1 ARG 85 HG3 0.06 -0.02 -0.04 -0.04 1.67 1.62 5at1D1 ARG 85 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 5at1D1 ARG 85 HD3 0.25 0.04 -0.03 -0.04 3.22 3.44 5at1D1 ILE 86 H 0.11 0.61 0.19 -0.55 8.25 8.61 5at1D1 ILE 86 HA 0.03 0.26 0.53 -0.75 4.18 4.25 5at1D1 ILE 86 HB -0.05 -0.09 -0.26 -0.04 1.89 1.45 5at1D1 ILE 86 HG12 -0.03 0.01 -0.33 -0.04 1.49 1.10 5at1D1 ILE 86 HG13 -0.00 0.00 -0.33 -0.04 1.21 0.84 5at1D1 ILE 86 HG23 -0.06 0.08 -0.45 -0.04 0.93 0.47 5at1D1 ILE 86 HD13 -0.02 -0.02 -0.60 -0.04 0.88 0.20 5at1D1 ASP 87 H 0.06 0.33 0.11 -0.55 8.40 8.35 5at1D1 ASP 87 HA 0.16 0.14 1.09 -0.75 4.63 5.27 5at1D1 ASP 87 HB2 0.08 0.02 0.23 -0.04 2.71 3.00 5at1D1 ASP 87 HB3 0.23 -0.00 0.02 -0.04 2.70 2.91 5at1D1 ASN 88 H 0.01 0.13 -0.30 -0.55 8.53 7.83 5at1D1 ASN 88 HA 0.02 0.03 0.44 -0.75 4.76 4.50 5at1D1 ASN 88 HB2 0.05 0.10 -0.18 -0.04 2.88 2.80 5at1D1 ASN 88 HB3 0.06 -0.01 0.15 -0.04 2.79 2.95 5at1D1 ASN 88 HD21 0.05 -0.04 0.07 -0.04 7.03 7.07 5at1D1 ASN 88 HD22 0.04 0.13 0.15 -0.04 7.74 8.02 5at1D1 TYR 89 H -0.27 0.27 0.22 -0.55 8.29 7.96 5at1D1 TYR 89 HA 0.01 0.13 0.45 -0.75 4.56 4.40 5at1D1 TYR 89 HB2 0.01 -0.06 -0.26 -0.04 3.06 2.72 5at1D1 TYR 89 HB3 0.01 0.04 -0.04 -0.04 2.98 2.94 5at1D1 TYR 89 HD2 0.01 0.00 0.04 -0.04 7.15 7.16 5at1D1 TYR 89 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 5at1D1 GLU 90 H 0.04 0.52 0.40 -0.55 8.60 9.01 5at1D1 GLU 90 HA 0.04 0.04 0.42 -0.75 4.29 4.04 5at1D1 GLU 90 HB2 0.08 0.03 -0.24 -0.04 2.09 1.92 5at1D1 GLU 90 HB3 0.05 0.06 -0.03 -0.04 1.99 2.02 5at1D1 GLU 90 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 5at1D1 GLU 90 HG3 0.04 -0.24 0.20 -0.04 2.34 2.30 5at1D1 VAL 91 H 0.03 0.12 0.14 -0.55 8.24 7.98 5at1D1 VAL 91 HA 0.02 0.26 0.60 -0.75 4.13 4.26 5at1D1 VAL 91 HB 0.02 -0.02 0.18 -0.04 2.12 2.26 5at1D1 VAL 91 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 5at1D1 VAL 91 HG23 0.02 -0.00 0.06 -0.04 0.95 0.98 5at1D1 VAL 92 H 0.04 0.41 0.28 -0.55 8.24 8.41 5at1D1 VAL 92 HA 0.02 0.17 0.79 -0.75 4.13 4.36 5at1D1 VAL 92 HB 0.04 -0.09 -0.01 -0.04 2.12 2.02 5at1D1 VAL 92 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 5at1D1 VAL 92 HG23 0.03 0.09 0.00 -0.04 0.95 1.04 5at1D1 GLY 93 H 0.03 0.28 0.27 -0.55 8.43 8.47 5at1D1 GLY 93 HA2 0.01 0.18 0.73 -0.51 4.01 4.43 5at1D1 GLY 93 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 5at1D1 LYS 94 H 0.01 0.39 0.24 -0.55 8.42 8.52 5at1D1 LYS 94 HA 0.02 0.19 0.94 -0.75 4.32 4.72 5at1D1 LYS 94 HB2 0.02 0.00 -0.19 -0.04 1.87 1.66 5at1D1 LYS 94 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 5at1D1 LYS 94 HG2 0.02 0.04 -0.14 -0.04 1.46 1.33 5at1D1 LYS 94 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 5at1D1 LYS 94 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 5at1D1 LYS 94 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 5at1D1 LYS 94 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 5at1D1 LYS 94 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 5at1D1 SER 95 H 0.02 0.56 0.39 -0.55 8.46 8.88 5at1D1 SER 95 HA 0.01 0.11 0.86 -0.75 4.49 4.71 5at1D1 SER 95 HB2 0.00 -0.03 -0.08 -0.04 3.95 3.81 5at1D1 SER 95 HB3 0.00 -0.01 0.03 -0.04 3.93 3.92 5at1D1 ARG 96 H 0.00 0.20 0.18 -0.55 8.46 8.30 5at1D1 ARG 96 HA 0.00 0.39 0.82 -0.75 4.34 4.81 5at1D1 ARG 96 HB2 0.00 -0.06 -0.07 -0.04 1.90 1.73 5at1D1 ARG 96 HB3 -0.00 -0.09 0.02 -0.04 1.80 1.68 5at1D1 ARG 96 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.53 5at1D1 ARG 96 HG3 -0.00 0.23 0.04 -0.04 1.67 1.89 5at1D1 ARG 96 HD2 -0.01 -0.12 -0.02 -0.04 3.22 3.03 5at1D1 ARG 96 HD3 -0.01 0.05 0.04 -0.04 3.22 3.25 5at1D1 PRO 97 HA -0.02 -0.10 0.40 -0.51 4.44 4.21 5at1D1 PRO 97 HB2 -0.01 -0.00 -0.03 -0.04 2.28 2.20 5at1D1 PRO 97 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.92 5at1D1 PRO 97 HG2 -0.00 0.09 -0.05 -0.04 2.03 2.02 5at1D1 PRO 97 HG3 -0.02 -0.02 -0.06 -0.04 2.03 1.89 5at1D1 PRO 97 HD2 0.00 0.19 0.01 -0.04 3.68 3.84 5at1D1 PRO 97 HD3 0.00 0.54 0.14 -0.04 3.65 4.29 5at1D1 SER 98 H -0.01 0.09 0.16 -0.55 8.46 8.15 5at1D1 SER 98 HA -0.01 0.14 0.75 -0.75 4.49 4.62 5at1D1 SER 98 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 5at1D1 SER 98 HB3 -0.01 0.09 -0.01 -0.04 3.93 3.96 5at1D1 LEU 99 H -0.02 0.09 0.08 -0.55 8.37 7.98 5at1D1 LEU 99 HA -0.02 0.11 0.42 -0.75 4.35 4.10 5at1D1 LEU 99 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 5at1D1 LEU 99 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 5at1D1 LEU 99 HG -0.03 0.11 -0.05 -0.04 1.64 1.63 5at1D1 LEU 99 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 5at1D1 LEU 99 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.70 5at1D1 PRO 100 HA 0.01 0.09 0.67 -0.51 4.44 4.70 5at1D1 PRO 100 HB2 0.03 -0.04 0.16 -0.04 2.28 2.40 5at1D1 PRO 100 HB3 0.02 0.02 0.04 -0.04 2.02 2.07 5at1D1 PRO 100 HG2 0.04 -0.04 -0.16 -0.04 2.03 1.82 5at1D1 PRO 100 HG3 0.05 0.05 -0.03 -0.04 2.03 2.05 5at1D1 PRO 100 HD2 -0.00 0.01 0.14 -0.04 3.68 3.79 5at1D1 PRO 100 HD3 0.01 0.41 0.19 -0.04 3.65 4.22 5at1D1 GLU 101 H 0.02 0.11 0.16 -0.55 8.60 8.34 5at1D1 GLU 101 HA 0.02 0.22 0.81 -0.75 4.29 4.59 5at1D1 GLU 101 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 5at1D1 GLU 101 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 5at1D1 GLU 101 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 5at1D1 GLU 101 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 5at1D1 ARG 102 H 0.04 0.16 -0.06 -0.55 8.46 8.05 5at1D1 ARG 102 HA 0.07 0.31 0.86 -0.75 4.34 4.83 5at1D1 ARG 102 HB2 0.03 0.03 -0.31 -0.04 1.90 1.61 5at1D1 ARG 102 HB3 0.04 -0.07 -0.00 -0.04 1.80 1.73 5at1D1 ARG 102 HG2 0.05 -0.08 -0.16 -0.04 1.67 1.44 5at1D1 ARG 102 HG3 0.05 0.14 -0.08 -0.04 1.67 1.75 5at1D1 ARG 102 HD2 0.00 0.02 -0.10 -0.04 3.22 3.11 5at1D1 ARG 102 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.09 5at1D1 ILE 103 H 0.14 0.53 0.23 -0.55 8.25 8.60 5at1D1 ILE 103 HA 0.11 0.18 0.97 -0.75 4.18 4.69 5at1D1 ILE 103 HB 0.13 -0.07 0.05 -0.04 1.89 1.96 5at1D1 ILE 103 HG12 0.08 0.10 -0.09 -0.04 1.49 1.54 5at1D1 ILE 103 HG13 0.07 -0.10 -0.50 -0.04 1.21 0.64 5at1D1 ILE 103 HG23 0.15 0.01 -0.09 -0.04 0.93 0.95 5at1D1 ILE 103 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 5at1D1 ASP 104 H 0.11 0.20 0.11 -0.55 8.40 8.27 5at1D1 ASP 104 HA 0.12 0.19 0.94 -0.75 4.63 5.13 5at1D1 ASP 104 HB2 0.08 -0.01 0.06 -0.04 2.71 2.79 5at1D1 ASP 104 HB3 0.07 0.08 0.10 -0.04 2.70 2.90 5at1D1 ASN 105 H 0.09 0.67 0.17 -0.55 8.53 8.91 5at1D1 ASN 105 HA 0.05 -0.05 0.49 -0.75 4.76 4.50 5at1D1 ASN 105 HB2 0.03 0.12 -0.12 -0.04 2.88 2.87 5at1D1 ASN 105 HB3 -0.01 0.07 -0.05 -0.04 2.79 2.77 5at1D1 ASN 105 HD21 0.04 -0.01 -0.05 -0.04 7.03 6.97 5at1D1 ASN 105 HD22 0.05 -0.00 -0.23 -0.04 7.74 7.51 5at1D1 VAL 106 H 0.06 0.49 -0.05 -0.55 8.24 8.19 5at1D1 VAL 106 HA -0.06 0.16 0.59 -0.75 4.13 4.06 5at1D1 VAL 106 HB 0.05 0.02 0.10 -0.04 2.12 2.25 5at1D1 VAL 106 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 5at1D1 VAL 106 HG23 -0.37 -0.01 -0.03 -0.04 0.95 0.50 5at1D1 LEU 107 H 0.14 -0.06 -0.31 -0.55 8.37 7.59 5at1D1 LEU 107 HA 0.04 0.23 0.52 -0.75 4.35 4.38 5at1D1 LEU 107 HB2 0.18 -0.10 -0.19 -0.04 1.64 1.48 5at1D1 LEU 107 HB3 -0.20 0.05 0.01 -0.04 1.64 1.45 5at1D1 LEU 107 HG 0.08 -0.07 -0.18 -0.04 1.64 1.43 5at1D1 LEU 107 HD13 -0.23 -0.01 -0.13 -0.04 0.93 0.52 5at1D1 LEU 107 HD23 -0.01 0.04 -0.16 -0.04 0.89 0.71 5at1D1 VAL 108 H 0.02 0.28 0.16 -0.55 8.24 8.15 5at1D1 VAL 108 HA 0.15 0.10 0.70 -0.75 4.13 4.33 5at1D1 VAL 108 HB 0.02 0.05 0.04 -0.04 2.12 2.19 5at1D1 VAL 108 HG13 0.08 0.03 -0.11 -0.04 0.97 0.92 5at1D1 VAL 108 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 5at1D1 CYS 109 H 0.18 0.15 0.05 -0.55 8.50 8.33 5at1D1 CYS 109 HA 0.36 0.15 0.81 -0.75 4.58 5.14 5at1D1 CYS 109 HB2 -0.00 -0.05 0.10 -0.04 2.97 2.98 5at1D1 CYS 109 HB3 -0.12 0.08 0.13 -0.04 2.97 3.01 5at1D1 PRO 110 HA -0.09 0.17 0.35 -0.51 4.44 4.36 5at1D1 PRO 110 HB2 -0.78 -0.05 -0.06 -0.04 2.28 1.35 5at1D1 PRO 110 HB3 -0.23 0.06 0.05 -0.04 2.02 1.86 5at1D1 PRO 110 HG2 -0.63 -0.05 -0.13 -0.04 2.03 1.18 5at1D1 PRO 110 HG3 -0.25 0.19 -0.07 -0.04 2.03 1.86 5at1D1 PRO 110 HD2 -1.00 0.01 0.12 -0.04 3.68 2.76 5at1D1 PRO 110 HD3 -0.14 0.31 0.31 -0.04 3.65 4.09 5at1D1 ASN 111 H -0.05 0.01 -0.52 -0.55 8.53 7.42 5at1D1 ASN 111 HA 0.10 0.12 0.56 -0.75 4.76 4.78 5at1D1 ASN 111 HB2 0.23 0.05 0.01 -0.04 2.88 3.13 5at1D1 ASN 111 HB3 0.08 -0.07 0.10 -0.04 2.79 2.86 5at1D1 ASN 111 HD21 0.09 0.11 -0.11 -0.04 7.03 7.08 5at1D1 ASN 111 HD22 0.15 -0.06 -0.02 -0.04 7.74 7.76 5at1D1 SER 112 H 0.08 0.23 0.15 -0.55 8.46 8.37 5at1D1 SER 112 HA 0.18 0.14 0.41 -0.75 4.49 4.47 5at1D1 SER 112 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 5at1D1 SER 112 HB3 0.00 0.06 0.12 -0.04 3.93 4.07 5at1D1 ASN 113 H 0.08 -0.01 -0.38 -0.55 8.53 7.67 5at1D1 ASN 113 HA 0.06 0.25 0.53 -0.75 4.76 4.84 5at1D1 ASN 113 HB2 0.05 -0.04 0.00 -0.04 2.88 2.85 5at1D1 ASN 113 HB3 0.04 -0.02 -0.03 -0.04 2.79 2.75 5at1D1 ASN 113 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 5at1D1 ASN 113 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 5at1D1 CYS 114 H 0.00 0.46 -0.33 -0.55 8.50 8.08 5at1D1 CYS 114 HA -0.03 0.08 0.72 -0.75 4.58 4.60 5at1D1 CYS 114 HB2 -0.02 -0.04 0.12 -0.04 2.97 3.00 5at1D1 CYS 114 HB3 -0.24 0.27 0.14 -0.04 2.97 3.10 5at1D1 ILE 115 H -0.07 0.16 0.10 -0.55 8.25 7.89 5at1D1 ILE 115 HA -0.08 0.15 0.40 -0.75 4.18 3.89 5at1D1 ILE 115 HB -0.05 0.06 0.09 -0.04 1.89 1.95 5at1D1 ILE 115 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.41 5at1D1 ILE 115 HG13 -0.10 -0.04 0.09 -0.04 1.21 1.12 5at1D1 ILE 115 HG23 -0.16 -0.01 -0.14 -0.04 0.93 0.57 5at1D1 ILE 115 HD13 -0.03 0.02 0.00 -0.04 0.88 0.83 5at1D1 SER 116 H -0.32 -0.03 -0.42 -0.55 8.46 7.15 5at1D1 SER 116 HA -0.44 0.08 0.26 -0.75 4.49 3.64 5at1D1 SER 116 HB2 -0.22 0.11 0.00 -0.04 3.95 3.81 5at1D1 SER 116 HB3 -0.37 -0.12 0.04 -0.04 3.93 3.44 5at1D1 HIS 117 H -0.34 0.23 -0.44 -0.55 8.41 7.32 5at1D1 HIS 117 HA -0.04 0.09 0.30 -0.75 4.63 4.22 5at1D1 HIS 117 HB2 -0.03 0.11 0.04 -0.04 3.26 3.33 5at1D1 HIS 117 HB3 -0.03 -0.01 0.00 -0.04 3.20 3.13 5at1D1 HIS 117 HD2 -0.02 0.00 -0.03 -0.04 6.97 6.87 5at1D1 HIS 117 HE1 -0.01 0.11 -0.40 -0.04 7.75 7.39 5at1D1 ALA 118 H -0.02 0.18 -0.13 -0.55 8.40 7.88 5at1D1 ALA 118 HA 0.01 0.26 1.05 -0.75 4.34 4.90 5at1D1 ALA 118 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.39 5at1D1 GLU 119 H -0.07 0.16 -0.05 -0.55 8.60 8.10 5at1D1 GLU 119 HA -0.04 0.20 0.53 -0.75 4.29 4.23 5at1D1 GLU 119 HB2 -0.13 0.05 0.03 -0.04 2.09 1.99 5at1D1 GLU 119 HB3 -0.07 0.02 -0.01 -0.04 1.99 1.88 5at1D1 GLU 119 HG2 -0.06 -0.10 -0.07 -0.04 2.34 2.07 5at1D1 GLU 119 HG3 -0.08 -0.03 -0.02 -0.04 2.34 2.17 5at1D1 PRO 120 HA -0.02 0.10 0.50 -0.51 4.44 4.51 5at1D1 PRO 120 HB2 -0.01 -0.01 0.20 -0.04 2.28 2.42 5at1D1 PRO 120 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 5at1D1 PRO 120 HG2 -0.02 -0.00 0.11 -0.04 2.03 2.07 5at1D1 PRO 120 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 5at1D1 PRO 120 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 5at1D1 PRO 120 HD3 -0.02 0.18 0.15 -0.04 3.65 3.91 5at1D1 VAL 121 H -0.04 0.58 0.21 -0.55 8.24 8.44 5at1D1 VAL 121 HA -0.00 -0.00 0.86 -0.75 4.13 4.23 5at1D1 VAL 121 HB -0.15 -0.06 -0.52 -0.04 2.12 1.35 5at1D1 VAL 121 HG13 -0.40 0.03 -0.16 -0.04 0.97 0.40 5at1D1 VAL 121 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.81 5at1D1 SER 122 H 0.04 0.15 0.15 -0.55 8.46 8.25 5at1D1 SER 122 HA 0.03 0.15 0.85 -0.75 4.49 4.77 5at1D1 SER 122 HB2 0.05 -0.04 0.15 -0.04 3.95 4.07 5at1D1 SER 122 HB3 0.05 0.03 0.09 -0.04 3.93 4.06 5at1D1 SER 123 H 0.06 0.27 0.18 -0.55 8.46 8.43 5at1D1 SER 123 HA 0.07 -0.04 0.44 -0.75 4.49 4.21 5at1D1 SER 123 HB2 0.18 -0.13 -0.19 -0.04 3.95 3.77 5at1D1 SER 123 HB3 0.20 -0.07 -0.14 -0.04 3.93 3.87 5at1D1 SER 124 H -0.09 0.23 0.20 -0.55 8.46 8.26 5at1D1 SER 124 HA 0.07 0.14 0.62 -0.75 4.49 4.57 5at1D1 SER 124 HB2 -0.00 0.14 -0.10 -0.04 3.95 3.94 5at1D1 SER 124 HB3 -0.12 -0.12 0.10 -0.04 3.93 3.76 5at1D1 PHE 125 H 0.19 0.47 0.18 -0.55 8.34 8.62 5at1D1 PHE 125 HA 0.04 0.20 0.81 -0.75 4.62 4.92 5at1D1 PHE 125 HB2 0.06 0.11 0.01 -0.04 3.15 3.29 5at1D1 PHE 125 HB3 0.06 0.02 -0.15 -0.04 3.06 2.95 5at1D1 PHE 125 HD2 0.09 -0.03 -0.47 -0.04 7.28 6.83 5at1D1 PHE 125 HE2 0.12 0.02 -0.34 -0.04 7.38 7.14 5at1D1 PHE 125 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 5at1D1 ALA 126 H 0.15 0.66 0.26 -0.55 8.40 8.93 5at1D1 ALA 126 HA 0.07 0.24 1.12 -0.75 4.34 5.02 5at1D1 ALA 126 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 5at1D1 VAL 127 H 0.05 0.63 0.14 -0.55 8.24 8.51 5at1D1 VAL 127 HA 0.05 0.17 0.63 -0.75 4.13 4.22 5at1D1 VAL 127 HB 0.03 0.05 0.01 -0.04 2.12 2.17 5at1D1 VAL 127 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 5at1D1 VAL 127 HG23 0.04 -0.02 -0.29 -0.04 0.95 0.65 5at1D1 ARG 128 H 0.03 0.63 0.30 -0.55 8.46 8.86 5at1D1 ARG 128 HA 0.01 0.13 0.77 -0.75 4.34 4.50 5at1D1 ARG 128 HB2 0.03 0.04 -0.23 -0.04 1.90 1.70 5at1D1 ARG 128 HB3 0.02 -0.13 0.05 -0.04 1.80 1.69 5at1D1 ARG 128 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 5at1D1 ARG 128 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 5at1D1 ARG 128 HD2 0.01 0.00 -0.21 -0.04 3.22 2.98 5at1D1 ARG 128 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 5at1D1 LYS 129 H -0.00 0.22 0.10 -0.55 8.42 8.18 5at1D1 LYS 129 HA -0.02 0.08 1.02 -0.75 4.32 4.64 5at1D1 LYS 129 HB2 -0.03 0.02 0.03 -0.04 1.87 1.86 5at1D1 LYS 129 HB3 -0.01 -0.02 0.20 -0.04 1.79 1.92 5at1D1 LYS 129 HG2 -0.02 -0.08 -0.13 -0.04 1.46 1.19 5at1D1 LYS 129 HG3 -0.04 0.11 -0.10 -0.04 1.46 1.39 5at1D1 LYS 129 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.56 5at1D1 LYS 129 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 5at1D1 LYS 129 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 5at1D1 LYS 129 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 5at1D1 ARG 130 H 0.01 0.26 0.11 -0.55 8.46 8.29 5at1D1 ARG 130 HA 0.00 0.19 1.09 -0.75 4.34 4.87 5at1D1 ARG 130 HB2 0.02 -0.04 -0.02 -0.04 1.90 1.82 5at1D1 ARG 130 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 5at1D1 ARG 130 HG2 0.00 0.00 -0.30 -0.04 1.67 1.33 5at1D1 ARG 130 HG3 0.00 -0.01 -0.08 -0.04 1.67 1.54 5at1D1 ARG 130 HD2 0.00 0.06 0.08 -0.04 3.22 3.32 5at1D1 ARG 130 HD3 0.00 0.01 -0.02 -0.04 3.22 3.16 5at1D1 ALA 131 H 0.00 0.32 -0.10 -0.55 8.40 8.08 5at1D1 ALA 131 HA 0.00 0.07 0.37 -0.75 4.34 4.03 5at1D1 ALA 131 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 5at1D1 ASN 132 H 0.01 0.22 0.33 -0.55 8.53 8.55 5at1D1 ASN 132 HA 0.02 0.11 0.46 -0.75 4.76 4.59 5at1D1 ASN 132 HB2 0.02 0.01 0.08 -0.04 2.88 2.94 5at1D1 ASN 132 HB3 0.02 -0.00 0.17 -0.04 2.79 2.94 5at1D1 ASN 132 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 5at1D1 ASN 132 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 5at1D1 ASP 133 H 0.03 0.34 -0.57 -0.55 8.40 7.65 5at1D1 ASP 133 HA 0.10 0.10 0.21 -0.75 4.63 4.28 5at1D1 ASP 133 HB2 0.40 -0.16 0.24 -0.04 2.71 3.15 5at1D1 ASP 133 HB3 0.14 0.22 0.16 -0.04 2.70 3.18 5at1D1 ILE 134 H 0.07 0.19 0.20 -0.55 8.25 8.16 5at1D1 ILE 134 HA -0.02 0.09 1.00 -0.75 4.18 4.50 5at1D1 ILE 134 HB -0.40 -0.06 0.13 -0.04 1.89 1.52 5at1D1 ILE 134 HG12 -0.10 0.01 -0.08 -0.04 1.49 1.28 5at1D1 ILE 134 HG13 -0.19 -0.10 -0.36 -0.04 1.21 0.52 5at1D1 ILE 134 HG23 -0.06 0.04 -0.11 -0.04 0.93 0.76 5at1D1 ILE 134 HD13 -0.24 0.03 -0.07 -0.04 0.88 0.56 5at1D1 ALA 135 H 0.03 0.71 0.40 -0.55 8.40 9.00 5at1D1 ALA 135 HA 0.08 0.18 0.83 -0.75 4.34 4.68 5at1D1 ALA 135 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 5at1D1 LEU 136 H 0.13 0.56 0.30 -0.55 8.37 8.82 5at1D1 LEU 136 HA 0.14 0.34 0.77 -0.75 4.35 4.84 5at1D1 LEU 136 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.63 5at1D1 LEU 136 HB3 -0.09 -0.03 -0.06 -0.04 1.64 1.42 5at1D1 LEU 136 HG 0.03 -0.06 -0.43 -0.04 1.64 1.14 5at1D1 LEU 136 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.61 5at1D1 LEU 136 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 5at1D1 LYS 137 H 0.21 0.63 0.23 -0.55 8.42 8.94 5at1D1 LYS 137 HA 0.22 0.31 1.00 -0.75 4.32 5.10 5at1D1 LYS 137 HB2 0.06 -0.05 -0.05 -0.04 1.87 1.80 5at1D1 LYS 137 HB3 0.07 -0.05 0.12 -0.04 1.79 1.89 5at1D1 LYS 137 HG2 0.03 0.06 -0.38 -0.04 1.46 1.13 5at1D1 LYS 137 HG3 0.02 0.09 -0.31 -0.04 1.46 1.21 5at1D1 LYS 137 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 5at1D1 LYS 137 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.49 5at1D1 LYS 137 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 5at1D1 LYS 137 HE3 -0.01 0.11 -0.02 -0.04 2.99 3.03 5at1D1 CYS 138 H 0.23 0.41 0.11 -0.55 8.50 8.70 5at1D1 CYS 138 HA -0.67 0.18 0.64 -0.75 4.58 3.98 5at1D1 CYS 138 HB2 -0.16 0.12 0.12 -0.04 2.97 3.01 5at1D1 CYS 138 HB3 0.05 -0.11 0.14 -0.04 2.97 3.01 5at1D1 LYS 139 H -0.34 0.54 0.35 -0.55 8.42 8.41 5at1D1 LYS 139 HA -0.20 0.11 0.38 -0.75 4.32 3.86 5at1D1 LYS 139 HB2 -0.27 0.04 0.13 -0.04 1.87 1.72 5at1D1 LYS 139 HB3 -0.72 -0.07 0.12 -0.04 1.79 1.07 5at1D1 LYS 139 HG2 -0.60 0.02 -0.16 -0.04 1.46 0.68 5at1D1 LYS 139 HG3 -0.26 0.01 0.04 -0.04 1.46 1.22 5at1D1 LYS 139 HD2 -0.19 0.01 -0.03 -0.04 1.69 1.44 5at1D1 LYS 139 HD3 -0.17 -0.03 -0.02 -0.04 1.68 1.41 5at1D1 LYS 139 HE2 -0.33 0.00 -0.00 -0.04 2.99 2.62 5at1D1 LYS 139 HE3 -0.71 -0.01 -0.06 -0.04 2.99 2.16 5at1D1 TYR 140 H -0.15 -0.04 -0.11 -0.55 8.29 7.43 5at1D1 TYR 140 HA -0.06 0.25 0.63 -0.75 4.56 4.63 5at1D1 TYR 140 HB2 -0.12 -0.15 0.15 -0.04 3.06 2.90 5at1D1 TYR 140 HB3 -0.07 0.01 -0.03 -0.04 2.98 2.84 5at1D1 TYR 140 HD2 -0.11 -0.03 0.02 -0.04 7.15 6.99 5at1D1 TYR 140 HE2 -0.06 0.11 -0.04 -0.04 6.85 6.81 5at1D1 CYS 141 H 0.08 -0.00 0.07 -0.55 8.50 8.09 5at1D1 CYS 141 HA 0.05 0.24 0.64 -0.75 4.58 4.75 5at1D1 CYS 141 HB2 0.07 0.10 0.12 -0.04 2.97 3.21 5at1D1 CYS 141 HB3 0.05 -0.08 0.13 -0.04 2.97 3.03 5at1D1 GLU 142 H 0.01 0.02 -0.35 -0.55 8.60 7.72 5at1D1 GLU 142 HA -0.01 0.37 0.18 -0.75 4.29 4.08 5at1D1 GLU 142 HB2 0.00 0.16 -0.43 -0.04 2.09 1.79 5at1D1 GLU 142 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.96 5at1D1 GLU 142 HG2 -0.04 0.06 -0.10 -0.04 2.34 2.22 5at1D1 GLU 142 HG3 -0.03 0.09 -0.36 -0.04 2.34 2.00 5at1D1 LYS 143 H 0.11 -0.12 -0.48 -0.55 8.42 7.37 5at1D1 LYS 143 HA -0.06 0.13 0.52 -0.75 4.32 4.15 5at1D1 LYS 143 HB2 0.33 -0.14 0.02 -0.04 1.87 2.05 5at1D1 LYS 143 HB3 -0.19 0.08 0.03 -0.04 1.79 1.67 5at1D1 LYS 143 HG2 0.09 0.13 -0.10 -0.04 1.46 1.54 5at1D1 LYS 143 HG3 0.14 -0.05 -0.02 -0.04 1.46 1.49 5at1D1 LYS 143 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 5at1D1 LYS 143 HD3 -0.02 0.05 -0.06 -0.04 1.68 1.61 5at1D1 LYS 143 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 5at1D1 LYS 143 HE3 0.03 0.18 0.02 -0.04 2.99 3.18 5at1D1 GLU 144 H -0.24 0.15 0.21 -0.55 8.60 8.17 5at1D1 GLU 144 HA -0.02 0.21 0.94 -0.75 4.29 4.68 5at1D1 GLU 144 HB2 -0.07 0.05 0.07 -0.04 2.09 2.10 5at1D1 GLU 144 HB3 -0.13 -0.02 0.06 -0.04 1.99 1.85 5at1D1 GLU 144 HG2 -0.02 -0.05 -0.12 -0.04 2.34 2.10 5at1D1 GLU 144 HG3 0.03 0.02 -0.17 -0.04 2.34 2.18 5at1D1 PHE 145 H 0.11 0.58 0.34 -0.55 8.34 8.82 5at1D1 PHE 145 HA 0.03 0.17 0.96 -0.75 4.62 5.03 5at1D1 PHE 145 HB2 0.03 0.03 0.00 -0.04 3.15 3.17 5at1D1 PHE 145 HB3 0.01 0.02 -0.01 -0.04 3.06 3.03 5at1D1 PHE 145 HD2 0.14 0.04 -0.05 -0.04 7.28 7.36 5at1D1 PHE 145 HE2 0.09 -0.04 -0.10 -0.04 7.38 7.30 5at1D1 PHE 145 HZ 0.07 -0.04 -0.11 -0.04 7.32 7.20 5at1D1 SER 146 H 0.11 0.16 0.19 -0.55 8.46 8.38 5at1D1 SER 146 HA 0.07 0.20 0.63 -0.75 4.49 4.63 5at1D1 SER 146 HB2 0.01 0.10 0.17 -0.04 3.95 4.19 5at1D1 SER 146 HB3 0.01 -0.09 0.24 -0.04 3.93 4.04 5at1D1 HIS 147 H 0.25 0.68 0.36 -0.55 8.41 9.17 5at1D1 HIS 147 HA -0.06 0.02 0.36 -0.75 4.63 4.20 5at1D1 HIS 147 HB2 -0.09 0.05 0.06 -0.04 3.26 3.24 5at1D1 HIS 147 HB3 -0.05 0.07 0.07 -0.04 3.20 3.25 5at1D1 HIS 147 HD2 -0.07 0.09 -0.10 -0.04 6.97 6.85 5at1D1 HIS 147 HE1 -0.02 0.03 0.16 -0.04 7.75 7.88 5at1D1 ASN 148 H -0.51 0.03 -0.46 -0.55 8.53 7.03 5at1D1 ASN 148 HA -0.23 0.13 0.35 -0.75 4.76 4.25 5at1D1 ASN 148 HB2 -0.14 -0.08 0.09 -0.04 2.88 2.71 5at1D1 ASN 148 HB3 -0.12 0.07 0.03 -0.04 2.79 2.73 5at1D1 ASN 148 HD21 -0.09 0.07 0.05 -0.04 7.03 7.01 5at1D1 ASN 148 HD22 -0.08 0.01 0.03 -0.04 7.74 7.66 5at1D1 VAL 149 H -0.04 0.20 -0.06 -0.55 8.24 7.79 5at1D1 VAL 149 HA -0.02 0.05 0.45 -0.75 4.13 3.86 5at1D1 VAL 149 HB 0.13 0.09 0.17 -0.04 2.12 2.46 5at1D1 VAL 149 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 5at1D1 VAL 149 HG23 0.05 -0.01 0.08 -0.04 0.95 1.03 5at1D1 VAL 150 H -0.06 0.22 -0.28 -0.55 8.24 7.57 5at1D1 VAL 150 HA -0.15 0.10 0.42 -0.75 4.13 3.74 5at1D1 VAL 150 HB -0.16 0.06 0.03 -0.04 2.12 2.01 5at1D1 VAL 150 HG13 -0.45 0.03 0.06 -0.04 0.97 0.56 5at1D1 VAL 150 HG23 -0.16 0.00 -0.12 -0.04 0.95 0.64 5at1D1 LEU 151 H -0.06 0.44 -0.25 -0.55 8.37 7.96 5at1D1 LEU 151 HA 0.01 0.14 0.75 -0.75 4.35 4.50 5at1D1 LEU 151 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 5at1D1 LEU 151 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 5at1D1 LEU 151 HG -0.03 -0.10 -0.16 -0.04 1.64 1.31 5at1D1 LEU 151 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 5at1D1 LEU 151 HD23 0.05 0.00 -0.08 -0.04 0.89 0.83 5at1D1 ALA 152 H -0.04 0.29 -0.12 -0.55 8.40 7.99 5at1D1 ALA 152 HA -0.01 0.03 0.58 -0.75 4.34 4.19 5at1D1 ALA 152 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 5at1D1 ASN 153 H -0.03 0.18 -0.41 -0.55 8.53 7.73 5at1D1 ASN 153 HA -0.03 0.12 0.02 -0.75 4.76 4.11 5at1D1 ASN 153 HB2 -0.00 -0.02 -0.04 -0.04 2.88 2.77 5at1D1 ASN 153 HB3 0.00 0.06 -0.20 -0.04 2.79 2.61 5at1D1 ASN 153 HD21 0.00 -0.08 -0.01 -0.04 7.03 6.90 5at1D1 ASN 153 HD22 -0.01 -0.02 0.14 -0.04 7.74 7.80