============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 19 0.900 5.089 37.039 31.421 -99.200 -91.000 PHE 20 1.000 12.885 38.847 31.258 -99.200 -91.000 HIS 41 0.900 11.533 48.782 46.195 -99.200 -91.000 PHE 43 1.000 13.076 44.391 37.157 -99.200 -91.000 HIS 44 0.900 20.221 46.507 39.861 -99.200 -91.000 HIS 46 0.900 22.206 40.830 40.901 -99.200 -91.000 PHE 48 1.000 27.938 33.529 38.302 -99.200 -91.000 HIS 61 0.900 23.927 44.980 39.342 -99.200 -91.000 PHE 62 1.000 24.921 38.946 31.069 -99.200 -91.000 HIS 69 0.900 24.448 49.951 38.831 -99.200 -91.000 HIS 78 0.900 27.467 46.673 36.337 -99.200 -91.000 TYR 108 0.840 25.988 41.631 24.357 -99.200 -91.000 HIS 118 0.900 19.331 44.763 44.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxsA1 ALA 1 HA 0.01 -0.10 0.27 -0.75 4.34 3.77 1sxsA1 ALA 1 HB3 0.00 0.05 0.10 -0.04 1.41 1.51 1sxsA1 THR 2 H 0.03 0.07 0.20 -0.55 8.28 8.02 1sxsA1 THR 2 HA 0.03 0.28 1.19 -0.75 4.39 5.14 1sxsA1 THR 2 HB 0.03 0.04 0.24 -0.04 4.32 4.59 1sxsA1 THR 2 HG23 0.02 0.00 -0.07 -0.04 1.22 1.14 1sxsA1 LYS 3 H 0.04 0.14 0.20 -0.55 8.42 8.25 1sxsA1 LYS 3 HA 0.10 0.34 0.98 -0.75 4.32 4.99 1sxsA1 LYS 3 HB2 0.06 -0.00 0.05 -0.04 1.87 1.93 1sxsA1 LYS 3 HB3 0.10 0.07 0.13 -0.04 1.79 2.04 1sxsA1 LYS 3 HG2 0.05 0.13 0.01 -0.04 1.46 1.61 1sxsA1 LYS 3 HG3 0.04 -0.11 -0.16 -0.04 1.46 1.19 1sxsA1 ALA 4 H 0.20 0.67 0.38 -0.55 8.40 9.11 1sxsA1 ALA 4 HA 0.07 0.16 0.84 -0.75 4.34 4.66 1sxsA1 ALA 4 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.28 1sxsA1 VAL 5 H 0.09 0.66 0.36 -0.55 8.24 8.80 1sxsA1 VAL 5 HA 0.13 0.29 0.88 -0.75 4.13 4.68 1sxsA1 VAL 5 HB 0.15 0.01 -0.16 -0.04 2.12 2.07 1sxsA1 VAL 5 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 1sxsA1 VAL 5 HG23 -0.16 -0.00 -0.01 -0.04 0.95 0.74 1sxsA1 CYS 6 H -0.01 0.54 0.33 -0.55 8.50 8.82 1sxsA1 CYS 6 HA 0.05 0.26 0.77 -0.75 4.58 4.90 1sxsA1 CYS 6 HB2 0.29 0.00 -0.18 -0.04 2.97 3.04 1sxsA1 CYS 6 HB3 0.15 -0.11 0.05 -0.04 2.97 3.01 1sxsA1 VAL 7 H 0.01 0.22 0.14 -0.55 8.24 8.05 1sxsA1 VAL 7 HA -0.01 0.22 1.11 -0.75 4.13 4.69 1sxsA1 VAL 7 HB 0.00 -0.03 0.21 -0.04 2.12 2.25 1sxsA1 VAL 7 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 1sxsA1 VAL 7 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 1sxsA1 LEU 8 H 0.00 0.88 0.29 -0.55 8.37 8.99 1sxsA1 LEU 8 HA 0.01 0.19 0.47 -0.75 4.35 4.26 1sxsA1 LEU 8 HB2 0.01 -0.15 -0.04 -0.04 1.64 1.42 1sxsA1 LEU 8 HB3 0.01 -0.04 -0.34 -0.04 1.64 1.23 1sxsA1 LEU 8 HG 0.05 0.00 -0.32 -0.04 1.64 1.33 1sxsA1 LEU 8 HD13 0.11 -0.01 -0.32 -0.04 0.93 0.67 1sxsA1 LEU 8 HD23 0.06 0.00 -0.41 -0.04 0.89 0.50 1sxsA1 LYS 9 H -0.01 0.70 0.41 -0.55 8.42 8.97 1sxsA1 LYS 9 HA -0.01 0.24 0.92 -0.75 4.32 4.71 1sxsA1 LYS 9 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 1sxsA1 LYS 9 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 1sxsA1 LYS 9 HG2 -0.01 0.03 0.11 -0.04 1.46 1.56 1sxsA1 LYS 9 HG3 -0.01 0.16 -0.13 -0.04 1.46 1.45 1sxsA1 LYS 9 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 1sxsA1 LYS 9 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1sxsA1 GLY 10 H -0.01 0.33 0.21 -0.55 8.43 8.41 1sxsA1 GLY 10 HA2 -0.02 0.08 0.79 -0.51 4.01 4.36 1sxsA1 GLY 10 HA3 -0.02 0.31 0.61 -0.51 4.01 4.40 1sxsA1 ASP 11 H -0.01 0.19 0.25 -0.55 8.40 8.28 1sxsA1 ASP 11 HA -0.01 0.15 0.67 -0.75 4.63 4.69 1sxsA1 ASP 11 HB2 -0.00 -0.00 0.14 -0.04 2.71 2.80 1sxsA1 ASP 11 HB3 -0.00 0.00 0.13 -0.04 2.70 2.79 1sxsA1 GLY 12 H -0.01 0.04 -0.08 -0.55 8.43 7.84 1sxsA1 GLY 12 HA2 -0.00 0.21 0.88 -0.51 4.01 4.58 1sxsA1 GLY 12 HA3 -0.01 -0.00 0.39 -0.51 4.01 3.88 1sxsA1 PRO 13 HA -0.01 0.14 0.48 -0.51 4.44 4.54 1sxsA1 PRO 13 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 1sxsA1 PRO 13 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1sxsA1 PRO 13 HG2 -0.02 0.22 0.05 -0.04 2.03 2.24 1sxsA1 PRO 13 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1sxsA1 PRO 13 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 1sxsA1 PRO 13 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 1sxsA1 VAL 14 H -0.02 -0.03 -0.29 -0.55 8.24 7.35 1sxsA1 VAL 14 HA -0.04 0.33 0.64 -0.75 4.13 4.31 1sxsA1 VAL 14 HB -0.04 -0.05 -0.12 -0.04 2.12 1.87 1sxsA1 VAL 14 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.56 1sxsA1 VAL 14 HG23 -0.07 -0.01 -0.17 -0.04 0.95 0.66 1sxsA1 GLN 15 H -0.03 0.48 0.35 -0.55 8.47 8.72 1sxsA1 GLN 15 HA -0.02 0.21 0.34 -0.75 4.36 4.14 1sxsA1 GLN 15 HB2 -0.01 0.04 0.25 -0.04 2.15 2.39 1sxsA1 GLN 15 HB3 -0.01 0.09 -0.10 -0.04 2.02 1.95 1sxsA1 GLN 15 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 1sxsA1 GLN 15 HG3 -0.01 -0.08 -0.15 -0.04 2.39 2.11 1sxsA1 GLN 15 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1sxsA1 GLN 15 HE22 -0.01 -0.06 -0.05 -0.04 7.69 7.53 1sxsA1 GLY 16 H -0.01 0.49 0.36 -0.55 8.43 8.72 1sxsA1 GLY 16 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 1sxsA1 GLY 16 HA3 -0.02 0.15 0.70 -0.51 4.01 4.33 1sxsA1 THR 17 H -0.03 0.38 0.34 -0.55 8.28 8.43 1sxsA1 THR 17 HA -0.06 0.31 1.20 -0.75 4.39 5.09 1sxsA1 THR 17 HB -0.02 -0.05 0.19 -0.04 4.32 4.39 1sxsA1 THR 17 HG23 -0.22 0.01 -0.08 -0.04 1.22 0.89 1sxsA1 ILE 18 H -0.10 0.64 0.34 -0.55 8.25 8.58 1sxsA1 ILE 18 HA -0.15 0.28 1.08 -0.75 4.18 4.63 1sxsA1 ILE 18 HB 0.00 -0.07 0.04 -0.04 1.89 1.82 1sxsA1 ILE 18 HG12 0.06 -0.06 -0.32 -0.04 1.49 1.13 1sxsA1 ILE 18 HG13 0.26 0.00 -0.24 -0.04 1.21 1.19 1sxsA1 ILE 18 HG23 -0.37 0.02 -0.21 -0.04 0.93 0.33 1sxsA1 ILE 18 HD13 0.03 0.04 -0.33 -0.04 0.88 0.58 1sxsA1 HIS 19 H -0.15 0.72 0.36 -0.55 8.41 8.80 1sxsA1 HIS 19 HA 0.03 0.24 1.16 -0.75 4.63 5.30 1sxsA1 HIS 19 HB2 -0.07 -0.08 0.07 -0.04 3.26 3.14 1sxsA1 HIS 19 HB3 -0.01 0.05 -0.01 -0.04 3.20 3.19 1sxsA1 HIS 19 HD2 -0.03 0.00 -0.13 -0.04 6.97 6.77 1sxsA1 HIS 19 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 1sxsA1 PHE 20 H 0.34 0.62 0.29 -0.55 8.34 9.03 1sxsA1 PHE 20 HA 0.07 0.36 1.07 -0.75 4.62 5.36 1sxsA1 PHE 20 HB2 0.04 -0.14 -0.03 -0.04 3.15 2.98 1sxsA1 PHE 20 HB3 0.04 0.02 -0.20 -0.04 3.06 2.88 1sxsA1 PHE 20 HD2 0.03 0.02 -0.39 -0.04 7.28 6.90 1sxsA1 PHE 20 HE2 -0.01 0.01 -0.29 -0.04 7.38 7.04 1sxsA1 PHE 20 HZ -0.04 -0.01 -0.23 -0.04 7.32 7.00 1sxsA1 GLU 21 H 0.13 0.61 0.29 -0.55 8.60 9.09 1sxsA1 GLU 21 HA 0.11 0.31 1.03 -0.75 4.29 4.99 1sxsA1 GLU 21 HB2 0.06 -0.04 -0.15 -0.04 2.09 1.92 1sxsA1 GLU 21 HB3 0.05 -0.08 0.05 -0.04 1.99 1.97 1sxsA1 GLU 21 HG2 0.04 0.10 -0.26 -0.04 2.34 2.18 1sxsA1 GLU 21 HG3 0.05 0.10 0.12 -0.04 2.34 2.56 1sxsA1 ALA 22 H 0.07 0.63 0.24 -0.55 8.40 8.79 1sxsA1 ALA 22 HA 0.06 0.22 0.70 -0.75 4.34 4.56 1sxsA1 ALA 22 HB3 0.04 -0.00 0.17 -0.04 1.41 1.57 1sxsA1 LYS 23 H 0.04 0.49 0.06 -0.55 8.42 8.45 1sxsA1 LYS 23 HA 0.02 0.13 0.81 -0.75 4.32 4.53 1sxsA1 GLY 24 H 0.02 0.18 0.03 -0.55 8.43 8.11 1sxsA1 GLY 24 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1sxsA1 GLY 24 HA3 0.01 0.02 0.47 -0.51 4.01 4.00 1sxsA1 ASP 25 H 0.01 0.11 0.20 -0.55 8.40 8.18 1sxsA1 ASP 25 HA 0.02 0.21 0.77 -0.75 4.63 4.87 1sxsA1 ASP 25 HB2 0.01 -0.01 0.08 -0.04 2.71 2.74 1sxsA1 ASP 25 HB3 0.01 0.04 0.18 -0.04 2.70 2.88 1sxsA1 THR 26 H 0.02 0.35 -0.18 -0.55 8.28 7.93 1sxsA1 THR 26 HA 0.02 0.33 0.94 -0.75 4.39 4.93 1sxsA1 THR 26 HB 0.01 -0.09 -0.08 -0.04 4.32 4.12 1sxsA1 THR 26 HG23 0.02 0.04 -0.09 -0.04 1.22 1.14 1sxsA1 VAL 27 H 0.05 0.36 0.19 -0.55 8.24 8.28 1sxsA1 VAL 27 HA 0.08 0.26 0.92 -0.75 4.13 4.63 1sxsA1 VAL 27 HB 0.10 0.03 0.02 -0.04 2.12 2.23 1sxsA1 VAL 27 HG13 0.20 -0.02 -0.34 -0.04 0.97 0.77 1sxsA1 VAL 27 HG23 0.07 -0.01 -0.36 -0.04 0.95 0.61 1sxsA1 VAL 28 H 0.07 0.71 0.29 -0.55 8.24 8.77 1sxsA1 VAL 28 HA 0.04 0.23 1.12 -0.75 4.13 4.77 1sxsA1 VAL 28 HB 0.04 -0.05 0.13 -0.04 2.12 2.19 1sxsA1 VAL 28 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1sxsA1 VAL 28 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 1sxsA1 VAL 29 H 0.02 0.85 0.33 -0.55 8.24 8.90 1sxsA1 VAL 29 HA -0.22 0.34 0.99 -0.75 4.13 4.49 1sxsA1 VAL 29 HB 0.04 -0.09 0.15 -0.04 2.12 2.18 1sxsA1 VAL 29 HG13 -0.24 -0.00 -0.18 -0.04 0.97 0.51 1sxsA1 VAL 29 HG23 0.15 0.01 -0.23 -0.04 0.95 0.85 1sxsA1 THR 30 H -0.11 0.65 0.34 -0.55 8.28 8.60 1sxsA1 THR 30 HA -0.03 0.39 0.75 -0.75 4.39 4.74 1sxsA1 THR 30 HB 0.00 -0.03 0.21 -0.04 4.32 4.46 1sxsA1 THR 30 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 1sxsA1 GLY 31 H -0.01 0.36 0.38 -0.55 8.43 8.60 1sxsA1 GLY 31 HA2 0.06 -0.02 0.43 -0.51 4.01 3.98 1sxsA1 GLY 31 HA3 -0.03 0.27 1.07 -0.51 4.01 4.81 1sxsA1 SER 32 H -0.03 0.50 0.38 -0.55 8.46 8.77 1sxsA1 SER 32 HA -0.07 0.29 0.91 -0.75 4.49 4.87 1sxsA1 SER 32 HB2 -0.03 0.04 0.14 -0.04 3.95 4.06 1sxsA1 SER 32 HB3 -0.02 -0.00 -0.12 -0.04 3.93 3.75 1sxsA1 ILE 33 H -0.07 0.60 0.37 -0.55 8.25 8.60 1sxsA1 ILE 33 HA -0.04 0.21 0.80 -0.75 4.18 4.39 1sxsA1 ILE 33 HB -0.11 -0.07 0.06 -0.04 1.89 1.73 1sxsA1 ILE 33 HG12 -0.04 0.02 -0.22 -0.04 1.49 1.21 1sxsA1 ILE 33 HG13 -0.13 -0.07 -0.45 -0.04 1.21 0.52 1sxsA1 ILE 33 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.66 1sxsA1 ILE 33 HD13 -0.19 -0.00 -0.22 -0.04 0.88 0.42 1sxsA1 THR 34 H -0.04 0.78 0.40 -0.55 8.28 8.87 1sxsA1 THR 34 HA -0.04 0.25 1.03 -0.75 4.39 4.87 1sxsA1 THR 34 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 1sxsA1 THR 34 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 1sxsA1 GLY 35 H -0.03 0.16 0.16 -0.55 8.43 8.17 1sxsA1 GLY 35 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 1sxsA1 GLY 35 HA3 -0.03 0.21 0.36 -0.51 4.01 4.04 1sxsA1 LEU 36 H -0.06 0.44 -0.05 -0.55 8.37 8.15 1sxsA1 LEU 36 HA -0.13 0.12 0.69 -0.75 4.35 4.27 1sxsA1 LEU 36 HB2 -0.10 -0.03 -0.20 -0.04 1.64 1.27 1sxsA1 LEU 36 HB3 -0.33 0.20 -0.17 -0.04 1.64 1.29 1sxsA1 LEU 36 HG -0.16 -0.01 -0.37 -0.04 1.64 1.06 1sxsA1 LEU 36 HD13 -0.18 -0.01 -0.23 -0.04 0.93 0.46 1sxsA1 LEU 36 HD23 -0.54 0.01 -0.16 -0.04 0.89 0.16 1sxsA1 THR 37 H 0.04 0.12 0.08 -0.55 8.28 7.97 1sxsA1 THR 37 HA 0.05 0.04 0.56 -0.75 4.39 4.29 1sxsA1 THR 37 HB 0.07 -0.03 0.09 -0.04 4.32 4.42 1sxsA1 THR 37 HG23 0.06 -0.01 0.02 -0.04 1.22 1.24 1sxsA1 GLU 38 H 0.05 0.02 0.10 -0.55 8.60 8.22 1sxsA1 GLU 38 HA 0.05 0.17 0.16 -0.75 4.29 3.92 1sxsA1 GLU 38 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 1sxsA1 GLU 38 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 1sxsA1 GLU 38 HG2 0.01 -0.00 -0.20 -0.04 2.34 2.11 1sxsA1 GLU 38 HG3 0.02 0.09 -0.19 -0.04 2.34 2.22 1sxsA1 GLY 39 H 0.03 0.52 0.26 -0.55 8.43 8.70 1sxsA1 GLY 39 HA2 -0.02 -0.07 0.35 -0.51 4.01 3.76 1sxsA1 GLY 39 HA3 -0.05 0.24 0.98 -0.51 4.01 4.67 1sxsA1 ASP 40 H -0.09 0.07 0.16 -0.55 8.40 7.99 1sxsA1 ASP 40 HA -0.02 0.28 0.78 -0.75 4.63 4.91 1sxsA1 ASP 40 HB2 -0.06 -0.04 0.10 -0.04 2.71 2.67 1sxsA1 ASP 40 HB3 -0.03 -0.05 -0.07 -0.04 2.70 2.51 1sxsA1 HIS 41 H 0.06 0.50 0.30 -0.55 8.41 8.72 1sxsA1 HIS 41 HA 0.06 0.22 0.45 -0.75 4.63 4.60 1sxsA1 HIS 41 HB2 -0.00 -0.14 0.03 -0.04 3.26 3.11 1sxsA1 HIS 41 HB3 0.06 0.12 -0.01 -0.04 3.20 3.33 1sxsA1 HIS 41 HD2 -0.01 -0.04 -0.25 -0.04 6.97 6.63 1sxsA1 HIS 41 HE1 0.02 -0.11 0.04 -0.04 7.75 7.66 1sxsA1 GLY 42 H 0.13 0.62 0.15 -0.55 8.43 8.78 1sxsA1 GLY 42 HA2 0.04 0.12 0.57 -0.51 4.01 4.23 1sxsA1 GLY 42 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.79 1sxsA1 PHE 43 H -0.25 0.49 0.14 -0.55 8.34 8.16 1sxsA1 PHE 43 HA -0.07 0.30 0.95 -0.75 4.62 5.05 1sxsA1 PHE 43 HB2 -0.01 0.01 -0.29 -0.04 3.15 2.82 1sxsA1 PHE 43 HB3 -0.03 0.02 -0.14 -0.04 3.06 2.88 1sxsA1 PHE 43 HD2 0.00 0.06 -0.13 -0.04 7.28 7.18 1sxsA1 PHE 43 HE2 -0.01 -0.03 -0.24 -0.04 7.38 7.06 1sxsA1 PHE 43 HZ -0.05 -0.03 -0.24 -0.04 7.32 6.96 1sxsA1 HIS 44 H -0.03 0.49 0.26 -0.55 8.41 8.59 1sxsA1 HIS 44 HA -0.11 0.24 1.15 -0.75 4.63 5.15 1sxsA1 HIS 44 HB2 0.08 -0.03 -0.13 -0.04 3.26 3.14 1sxsA1 HIS 44 HB3 -0.58 0.04 -0.04 -0.04 3.20 2.58 1sxsA1 HIS 44 HD2 0.02 -0.06 -0.00 -0.04 6.97 6.88 1sxsA1 HIS 44 HE1 -0.16 0.02 -0.05 -0.04 7.75 7.51 1sxsA1 VAL 45 H 0.02 0.54 0.38 -0.55 8.24 8.63 1sxsA1 VAL 45 HA 0.04 0.22 0.89 -0.75 4.13 4.52 1sxsA1 VAL 45 HB 0.12 -0.14 0.19 -0.04 2.12 2.25 1sxsA1 VAL 45 HG13 -0.06 0.04 -0.13 -0.04 0.97 0.78 1sxsA1 VAL 45 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 1sxsA1 HIS 46 H 0.21 0.82 0.34 -0.55 8.41 9.24 1sxsA1 HIS 46 HA 0.11 0.03 0.78 -0.75 4.63 4.79 1sxsA1 HIS 46 HB2 0.04 -0.02 0.06 -0.04 3.26 3.30 1sxsA1 HIS 46 HB3 0.05 0.22 -0.15 -0.04 3.20 3.28 1sxsA1 HIS 46 HD2 0.15 0.05 -0.45 -0.04 6.97 6.68 1sxsA1 HIS 46 HE1 0.32 -0.08 -0.10 -0.04 7.75 7.84 1sxsA1 GLN 47 H -0.07 0.62 0.08 -0.55 8.47 8.56 1sxsA1 GLN 47 HA -0.21 -0.02 0.36 -0.75 4.36 3.74 1sxsA1 GLN 47 HB2 -0.27 0.05 -0.07 -0.04 2.15 1.83 1sxsA1 GLN 47 HB3 -0.94 0.02 0.10 -0.04 2.02 1.16 1sxsA1 GLN 47 HG2 -1.03 0.01 -0.23 -0.04 2.40 1.10 1sxsA1 GLN 47 HG3 -0.18 -0.05 0.03 -0.04 2.39 2.14 1sxsA1 GLN 47 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1sxsA1 GLN 47 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.56 1sxsA1 PHE 48 H -0.14 0.67 0.09 -0.55 8.34 8.41 1sxsA1 PHE 48 HA -0.04 0.19 0.96 -0.75 4.62 4.97 1sxsA1 PHE 48 HB2 0.01 0.13 0.07 -0.04 3.15 3.33 1sxsA1 PHE 48 HB3 -0.01 -0.09 0.03 -0.04 3.06 2.96 1sxsA1 PHE 48 HD2 0.01 0.06 -0.15 -0.04 7.28 7.15 1sxsA1 PHE 48 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 1sxsA1 PHE 48 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1sxsA1 GLY 49 H 0.10 0.24 0.13 -0.55 8.43 8.35 1sxsA1 GLY 49 HA2 0.02 0.12 0.53 -0.51 4.01 4.17 1sxsA1 GLY 49 HA3 0.00 0.22 0.26 -0.51 4.01 3.98 1sxsA1 ASP 50 H 0.10 0.35 -0.83 -0.55 8.40 7.47 1sxsA1 ASP 50 HA 0.01 0.08 0.66 -0.75 4.63 4.63 1sxsA1 ASP 50 HB2 0.01 0.00 -0.05 -0.04 2.71 2.64 1sxsA1 ASP 50 HB3 0.06 0.35 0.01 -0.04 2.70 3.08 1sxsA1 ASN 51 H 0.00 0.24 0.03 -0.55 8.53 8.26 1sxsA1 ASN 51 HA -0.00 0.40 0.63 -0.75 4.76 5.03 1sxsA1 ASN 51 HB2 -0.00 0.02 -0.15 -0.04 2.88 2.71 1sxsA1 ASN 51 HB3 -0.00 0.01 0.03 -0.04 2.79 2.79 1sxsA1 ASN 51 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 1sxsA1 ASN 51 HD22 -0.01 0.15 -0.22 -0.04 7.74 7.62 1sxsA1 THR 52 H -0.01 0.08 -0.37 -0.55 8.28 7.43 1sxsA1 THR 52 HA -0.01 0.11 0.30 -0.75 4.39 4.04 1sxsA1 THR 52 HB -0.01 0.03 0.05 -0.04 4.32 4.34 1sxsA1 THR 52 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 1sxsA1 GLN 53 H -0.00 0.12 -0.38 -0.55 8.47 7.66 1sxsA1 GLN 53 HA -0.00 0.29 0.94 -0.75 4.36 4.83 1sxsA1 GLN 53 HB2 0.00 -0.14 0.06 -0.04 2.15 2.03 1sxsA1 GLN 53 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1sxsA1 GLN 53 HG2 -0.01 0.08 -0.09 -0.04 2.40 2.34 1sxsA1 GLN 53 HG3 -0.01 -0.06 -0.17 -0.04 2.39 2.11 1sxsA1 GLY 54 H -0.01 0.44 -0.40 -0.55 8.43 7.92 1sxsA1 GLY 54 HA2 -0.01 0.13 0.28 -0.51 4.01 3.89 1sxsA1 GLY 54 HA3 -0.01 0.02 0.40 -0.51 4.01 3.92 1sxsA1 CYS 55 H -0.02 0.17 0.16 -0.55 8.50 8.26 1sxsA1 CYS 55 HA -0.04 0.17 0.39 -0.75 4.58 4.34 1sxsA1 CYS 55 HB2 -0.06 0.02 0.04 -0.04 2.97 2.92 1sxsA1 CYS 55 HB3 -0.12 0.03 0.03 -0.04 2.97 2.86 1sxsA1 THR 56 H -0.01 0.30 -0.21 -0.55 8.28 7.81 1sxsA1 THR 56 HA 0.01 0.07 0.32 -0.75 4.39 4.03 1sxsA1 THR 56 HB 0.01 0.10 0.04 -0.04 4.32 4.42 1sxsA1 THR 56 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.10 1sxsA1 SER 57 H 0.01 0.20 -0.41 -0.55 8.46 7.72 1sxsA1 SER 57 HA 0.04 0.08 0.52 -0.75 4.49 4.39 1sxsA1 SER 57 HB2 0.01 -0.03 0.04 -0.04 3.95 3.92 1sxsA1 SER 57 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 1sxsA1 ALA 58 H 0.04 0.36 -0.72 -0.55 8.40 7.53 1sxsA1 ALA 58 HA 0.15 0.05 0.44 -0.75 4.34 4.22 1sxsA1 ALA 58 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1sxsA1 GLY 59 H 0.17 0.23 -0.35 -0.55 8.43 7.93 1sxsA1 GLY 59 HA2 0.23 -0.03 0.26 -0.51 4.01 3.95 1sxsA1 GLY 59 HA3 0.32 0.06 0.56 -0.51 4.01 4.44 1sxsA1 PRO 60 HA -0.05 0.09 0.53 -0.51 4.44 4.50 1sxsA1 PRO 60 HB2 -0.19 0.08 0.12 -0.04 2.28 2.26 1sxsA1 PRO 60 HB3 -0.07 -0.02 0.11 -0.04 2.02 2.00 1sxsA1 PRO 60 HG2 -0.10 0.11 -0.01 -0.04 2.03 1.99 1sxsA1 PRO 60 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1sxsA1 PRO 60 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 1sxsA1 PRO 60 HD3 0.13 0.09 0.18 -0.04 3.65 4.02 1sxsA1 HIS 61 H -0.51 0.10 0.12 -0.55 8.41 7.58 1sxsA1 HIS 61 HA -0.45 0.15 0.51 -0.75 4.63 4.09 1sxsA1 HIS 61 HB2 -0.67 -0.01 0.03 -0.04 3.26 2.57 1sxsA1 HIS 61 HB3 -0.18 -0.00 -0.02 -0.04 3.20 2.95 1sxsA1 HIS 61 HD2 -1.36 0.05 -0.25 -0.04 6.97 5.37 1sxsA1 HIS 61 HE1 -0.79 -0.04 -0.02 -0.04 7.75 6.85 1sxsA1 PHE 62 H 0.10 0.67 0.27 -0.55 8.34 8.83 1sxsA1 PHE 62 HA -0.15 0.04 0.43 -0.75 4.62 4.18 1sxsA1 PHE 62 HB2 -0.08 0.13 -0.29 -0.04 3.15 2.86 1sxsA1 PHE 62 HB3 -0.04 -0.09 0.09 -0.04 3.06 2.97 1sxsA1 PHE 62 HD2 -0.07 -0.06 -0.07 -0.04 7.28 7.04 1sxsA1 PHE 62 HE2 -0.02 0.07 -0.13 -0.04 7.38 7.26 1sxsA1 PHE 62 HZ -0.08 0.21 0.00 -0.04 7.32 7.41 1sxsA1 ASN 63 H -0.13 0.21 0.10 -0.55 8.53 8.16 1sxsA1 ASN 63 HA -0.20 -0.10 0.79 -0.75 4.76 4.50 1sxsA1 ASN 63 HB2 -0.32 0.14 -0.22 -0.04 2.88 2.44 1sxsA1 ASN 63 HB3 -0.14 0.06 0.20 -0.04 2.79 2.87 1sxsA1 ASN 63 HD21 0.11 0.29 0.04 -0.04 7.03 7.43 1sxsA1 ASN 63 HD22 -0.06 0.02 0.06 -0.04 7.74 7.72 1sxsA1 PRO 64 HA -0.12 0.12 0.50 -0.51 4.44 4.43 1sxsA1 PRO 64 HB2 -0.22 0.04 -0.02 -0.04 2.28 2.04 1sxsA1 PRO 64 HB3 -0.19 0.10 0.11 -0.04 2.02 2.00 1sxsA1 PRO 64 HG2 -0.16 0.02 0.01 -0.04 2.03 1.87 1sxsA1 PRO 64 HG3 -0.62 0.19 0.02 -0.04 2.03 1.57 1sxsA1 PRO 64 HD2 -0.60 -0.00 0.06 -0.04 3.68 3.10 1sxsA1 PRO 64 HD3 -1.81 0.13 -0.06 -0.04 3.65 1.87 1sxsA1 LEU 65 H -0.07 0.04 -0.25 -0.55 8.37 7.54 1sxsA1 LEU 65 HA -0.01 0.22 0.75 -0.75 4.35 4.56 1sxsA1 LEU 65 HB2 0.01 -0.00 0.02 -0.04 1.64 1.62 1sxsA1 LEU 65 HB3 0.01 0.04 0.13 -0.04 1.64 1.77 1sxsA1 LEU 65 HG 0.13 -0.09 -0.11 -0.04 1.64 1.52 1sxsA1 LEU 65 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 1sxsA1 LEU 65 HD23 0.09 0.02 -0.02 -0.04 0.89 0.93 1sxsA1 SER 66 H -0.03 0.30 -0.37 -0.55 8.46 7.81 1sxsA1 SER 66 HA 0.01 0.07 0.34 -0.75 4.49 4.15 1sxsA1 SER 66 HB2 0.00 0.07 0.02 -0.04 3.95 4.00 1sxsA1 SER 66 HB3 0.01 -0.04 0.14 -0.04 3.93 3.99 1sxsA1 LYS 67 H 0.07 -0.05 -0.14 -0.55 8.42 7.75 1sxsA1 LYS 67 HA 0.01 0.19 0.84 -0.75 4.32 4.60 1sxsA1 LYS 67 HB2 0.01 0.04 -0.14 -0.04 1.87 1.75 1sxsA1 LYS 67 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.68 1sxsA1 LYS 67 HG2 -0.01 0.05 -0.09 -0.04 1.46 1.36 1sxsA1 LYS 67 HG3 0.00 -0.06 -0.33 -0.04 1.46 1.04 1sxsA1 LYS 67 HD2 -0.03 0.16 0.11 -0.04 1.69 1.89 1sxsA1 LYS 67 HD3 -0.03 -0.09 0.13 -0.04 1.68 1.64 1sxsA1 LYS 67 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1sxsA1 LYS 67 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1sxsA1 LYS 68 H -0.05 0.08 0.04 -0.55 8.42 7.93 1sxsA1 LYS 68 HA 0.02 0.18 0.70 -0.75 4.32 4.46 1sxsA1 LYS 68 HB2 -0.06 -0.03 0.01 -0.04 1.87 1.76 1sxsA1 LYS 68 HB3 -0.04 0.03 0.12 -0.04 1.79 1.86 1sxsA1 LYS 68 HG2 0.01 0.02 0.05 -0.04 1.46 1.49 1sxsA1 LYS 68 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.33 1sxsA1 LYS 68 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1sxsA1 LYS 68 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1sxsA1 LYS 68 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1sxsA1 LYS 68 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1sxsA1 HIS 69 H -0.09 0.56 0.14 -0.55 8.41 8.47 1sxsA1 HIS 69 HA -0.82 -0.09 0.37 -0.75 4.63 3.33 1sxsA1 HIS 69 HB2 -0.04 0.14 -0.34 -0.04 3.26 2.98 1sxsA1 HIS 69 HB3 -0.10 -0.04 -0.15 -0.04 3.20 2.87 1sxsA1 HIS 69 HD2 -0.02 -0.15 -0.18 -0.04 6.97 6.56 1sxsA1 HIS 69 HE1 -0.29 0.01 -0.10 -0.04 7.75 7.33 1sxsA1 GLY 70 H -0.71 0.13 0.20 -0.55 8.43 7.50 1sxsA1 GLY 70 HA2 -0.20 0.19 0.26 -0.51 4.01 3.75 1sxsA1 GLY 70 HA3 -0.21 0.31 0.44 -0.51 4.01 4.04 1sxsA1 GLY 71 H -0.10 0.16 0.17 -0.55 8.43 8.11 1sxsA1 GLY 71 HA2 -0.07 0.10 0.80 -0.51 4.01 4.34 1sxsA1 GLY 71 HA3 -0.04 0.00 0.37 -0.51 4.01 3.84 1sxsA1 PRO 72 HA -0.02 0.27 0.42 -0.51 4.44 4.61 1sxsA1 PRO 72 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 1sxsA1 PRO 72 HB3 0.04 0.13 0.17 -0.04 2.02 2.32 1sxsA1 PRO 72 HG2 0.02 -0.01 0.09 -0.04 2.03 2.08 1sxsA1 PRO 72 HG3 0.05 0.12 -0.09 -0.04 2.03 2.07 1sxsA1 PRO 72 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 1sxsA1 PRO 72 HD3 0.03 0.06 0.10 -0.04 3.65 3.80 1sxsA1 LYS 73 H -0.01 -0.01 -0.28 -0.55 8.42 7.55 1sxsA1 LYS 73 HA -0.02 0.23 0.63 -0.75 4.32 4.41 1sxsA1 LYS 73 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.78 1sxsA1 LYS 73 HB3 -0.01 0.00 0.12 -0.04 1.79 1.87 1sxsA1 LYS 73 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 1sxsA1 LYS 73 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 1sxsA1 LYS 73 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1sxsA1 LYS 73 HD3 -0.00 0.09 -0.21 -0.04 1.68 1.51 1sxsA1 LYS 73 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1sxsA1 LYS 73 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 1sxsA1 ASP 74 H -0.05 0.36 -0.36 -0.55 8.40 7.81 1sxsA1 ASP 74 HA -0.03 0.05 0.54 -0.75 4.63 4.43 1sxsA1 ASP 74 HB2 -0.08 0.20 -0.10 -0.04 2.71 2.68 1sxsA1 ASP 74 HB3 -0.06 -0.12 0.01 -0.04 2.70 2.49 1sxsA1 GLU 75 H -0.04 0.06 0.14 -0.55 8.60 8.22 1sxsA1 GLU 75 HA -0.04 0.15 0.51 -0.75 4.29 4.16 1sxsA1 GLU 75 HB2 -0.03 0.02 0.09 -0.04 2.09 2.14 1sxsA1 GLU 75 HB3 -0.03 -0.08 0.12 -0.04 1.99 1.96 1sxsA1 GLU 75 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1sxsA1 GLU 75 HG3 -0.03 -0.01 -0.21 -0.04 2.34 2.05 1sxsA1 GLU 76 H -0.05 -0.00 -0.07 -0.55 8.60 7.93 1sxsA1 GLU 76 HA -0.05 0.15 0.75 -0.75 4.29 4.39 1sxsA1 GLU 76 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.04 1sxsA1 GLU 76 HB3 -0.06 -0.03 0.16 -0.04 1.99 2.03 1sxsA1 GLU 76 HG2 -0.05 -0.03 -0.01 -0.04 2.34 2.22 1sxsA1 GLU 76 HG3 -0.08 0.15 -0.19 -0.04 2.34 2.18 1sxsA1 ARG 77 H -0.08 0.41 0.08 -0.55 8.46 8.32 1sxsA1 ARG 77 HA -0.25 0.06 0.37 -0.75 4.34 3.76 1sxsA1 ARG 77 HB2 -0.15 -0.08 -0.06 -0.04 1.90 1.56 1sxsA1 ARG 77 HB3 -0.13 0.03 -0.31 -0.04 1.80 1.35 1sxsA1 ARG 77 HG2 -0.07 0.07 -0.38 -0.04 1.67 1.25 1sxsA1 ARG 77 HG3 -0.06 -0.08 -0.44 -0.04 1.67 1.05 1sxsA1 ARG 77 HD2 -0.06 0.07 -0.10 -0.04 3.22 3.09 1sxsA1 ARG 77 HD3 -0.05 0.07 -0.08 -0.04 3.22 3.13 1sxsA1 HIS 78 H -0.24 -0.01 0.05 -0.55 8.41 7.66 1sxsA1 HIS 78 HA -0.06 0.04 0.59 -0.75 4.63 4.45 1sxsA1 HIS 78 HB2 0.00 -0.10 -0.07 -0.04 3.26 3.06 1sxsA1 HIS 78 HB3 -0.01 0.20 -0.08 -0.04 3.20 3.26 1sxsA1 HIS 78 HD2 -0.02 0.01 -0.28 -0.04 6.97 6.64 1sxsA1 HIS 78 HE1 0.03 0.23 0.06 -0.04 7.75 8.02 1sxsA1 VAL 79 H -0.08 0.07 0.19 -0.55 8.24 7.87 1sxsA1 VAL 79 HA -0.02 0.09 0.27 -0.75 4.13 3.72 1sxsA1 VAL 79 HB -0.48 -0.00 0.00 -0.04 2.12 1.60 1sxsA1 VAL 79 HG13 0.13 0.01 -0.25 -0.04 0.97 0.82 1sxsA1 VAL 79 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.89 1sxsA1 GLY 80 H 0.04 0.48 -0.09 -0.55 8.43 8.32 1sxsA1 GLY 80 HA2 0.12 0.08 0.38 -0.51 4.01 4.07 1sxsA1 GLY 80 HA3 0.08 0.18 0.50 -0.51 4.01 4.27 1sxsA1 ASP 81 H 0.04 0.54 -0.65 -0.55 8.40 7.78 1sxsA1 ASP 81 HA 0.08 0.03 0.55 -0.75 4.63 4.55 1sxsA1 ASP 81 HB2 -0.06 0.21 0.10 -0.04 2.71 2.91 1sxsA1 ASP 81 HB3 -0.11 0.03 0.01 -0.04 2.70 2.60 1sxsA1 LEU 82 H 0.16 0.42 0.42 -0.55 8.37 8.82 1sxsA1 LEU 82 HA 0.09 0.15 0.79 -0.75 4.35 4.62 1sxsA1 LEU 82 HB2 0.12 0.23 0.06 -0.04 1.64 2.00 1sxsA1 LEU 82 HB3 0.21 -0.08 0.12 -0.04 1.64 1.85 1sxsA1 LEU 82 HG 0.04 0.06 -0.18 -0.04 1.64 1.53 1sxsA1 LEU 82 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.75 1sxsA1 LEU 82 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 1sxsA1 GLY 83 H 0.17 0.02 -0.21 -0.55 8.43 7.87 1sxsA1 GLY 83 HA2 0.13 -0.07 0.35 -0.51 4.01 3.91 1sxsA1 GLY 83 HA3 0.09 0.07 0.58 -0.51 4.01 4.25 1sxsA1 ASN 84 H 0.07 0.19 0.28 -0.55 8.53 8.53 1sxsA1 ASN 84 HA 0.08 0.27 1.05 -0.75 4.76 5.41 1sxsA1 ASN 84 HB2 0.03 -0.04 0.04 -0.04 2.88 2.87 1sxsA1 ASN 84 HB3 0.02 0.07 -0.12 -0.04 2.79 2.72 1sxsA1 ASN 84 HD21 0.07 0.31 0.04 -0.04 7.03 7.41 1sxsA1 ASN 84 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.73 1sxsA1 VAL 85 H 0.02 0.61 0.31 -0.55 8.24 8.62 1sxsA1 VAL 85 HA -0.10 0.19 0.83 -0.75 4.13 4.30 1sxsA1 VAL 85 HB -0.22 -0.02 -0.05 -0.04 2.12 1.78 1sxsA1 VAL 85 HG13 -0.69 0.01 -0.18 -0.04 0.97 0.06 1sxsA1 VAL 85 HG23 -0.15 0.04 -0.13 -0.04 0.95 0.66 1sxsA1 THR 86 H -0.05 0.21 0.10 -0.55 8.28 8.00 1sxsA1 THR 86 HA 0.03 0.33 0.92 -0.75 4.39 4.92 1sxsA1 THR 86 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 1sxsA1 THR 86 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 1sxsA1 ALA 87 H 0.10 0.78 0.17 -0.55 8.40 8.90 1sxsA1 ALA 87 HA 0.00 0.17 0.31 -0.75 4.34 4.07 1sxsA1 ALA 87 HB3 0.05 0.00 -0.28 -0.04 1.41 1.15 1sxsA1 ASP 88 H -0.00 0.62 0.25 -0.55 8.40 8.72 1sxsA1 ASP 88 HA 0.00 0.14 0.57 -0.75 4.63 4.60 1sxsA1 ASP 88 HB2 -0.00 -0.08 0.24 -0.04 2.71 2.83 1sxsA1 ASP 88 HB3 -0.01 0.14 0.19 -0.04 2.70 2.99 1sxsA1 LYS 89 H 0.00 0.17 0.18 -0.55 8.42 8.22 1sxsA1 LYS 89 HA 0.01 0.13 0.38 -0.75 4.32 4.09 1sxsA1 LYS 89 HB2 0.00 0.05 0.14 -0.04 1.87 2.03 1sxsA1 LYS 89 HB3 0.00 0.02 0.15 -0.04 1.79 1.92 1sxsA1 LYS 89 HG2 0.00 -0.08 0.13 -0.04 1.46 1.47 1sxsA1 LYS 89 HG3 0.00 0.04 -0.09 -0.04 1.46 1.37 1sxsA1 LYS 89 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1sxsA1 LYS 89 HD3 0.00 0.00 0.05 -0.04 1.68 1.69 1sxsA1 ASN 90 H -0.00 -0.01 -0.30 -0.55 8.53 7.66 1sxsA1 ASN 90 HA -0.00 0.25 0.79 -0.75 4.76 5.04 1sxsA1 ASN 90 HB2 -0.01 -0.06 0.05 -0.04 2.88 2.83 1sxsA1 ASN 90 HB3 -0.01 0.05 0.14 -0.04 2.79 2.93 1sxsA1 ASN 90 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 1sxsA1 ASN 90 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1sxsA1 GLY 91 H 0.00 0.50 -0.42 -0.55 8.43 7.97 1sxsA1 GLY 91 HA2 0.00 0.27 0.10 -0.51 4.01 3.88 1sxsA1 GLY 91 HA3 -0.01 0.09 0.56 -0.51 4.01 4.14 1sxsA1 VAL 92 H -0.01 -0.06 -0.16 -0.55 8.24 7.46 1sxsA1 VAL 92 HA -0.03 0.39 1.02 -0.75 4.13 4.75 1sxsA1 VAL 92 HB -0.02 -0.13 0.10 -0.04 2.12 2.03 1sxsA1 VAL 92 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.76 1sxsA1 VAL 92 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 1sxsA1 ALA 93 H -0.06 0.80 0.37 -0.55 8.40 8.96 1sxsA1 ALA 93 HA -0.04 0.31 0.99 -0.75 4.34 4.85 1sxsA1 ALA 93 HB3 -0.09 -0.02 -0.21 -0.04 1.41 1.05 1sxsA1 ILE 94 H -0.05 0.23 0.18 -0.55 8.25 8.06 1sxsA1 ILE 94 HA -0.06 0.18 0.97 -0.75 4.18 4.53 1sxsA1 ILE 94 HB -0.04 -0.02 0.18 -0.04 1.89 1.97 1sxsA1 ILE 94 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1sxsA1 ILE 94 HG13 -0.02 -0.00 0.02 -0.04 1.21 1.16 1sxsA1 ILE 94 HG23 -0.03 0.02 -0.04 -0.04 0.93 0.84 1sxsA1 ILE 94 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 1sxsA1 VAL 95 H -0.08 0.79 0.27 -0.55 8.24 8.67 1sxsA1 VAL 95 HA -0.13 0.13 0.81 -0.75 4.13 4.18 1sxsA1 VAL 95 HB -0.10 -0.07 -0.31 -0.04 2.12 1.60 1sxsA1 VAL 95 HG13 -0.08 0.03 -0.31 -0.04 0.97 0.57 1sxsA1 VAL 95 HG23 -0.32 0.01 -0.38 -0.04 0.95 0.22 1sxsA1 ASP 96 H -0.04 0.21 -0.06 -0.55 8.40 7.96 1sxsA1 ASP 96 HA -0.02 0.25 0.69 -0.75 4.63 4.80 1sxsA1 ASP 96 HB2 -0.02 0.02 -0.10 -0.04 2.71 2.57 1sxsA1 ASP 96 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.75 1sxsA1 ILE 97 H 0.01 0.70 0.29 -0.55 8.25 8.71 1sxsA1 ILE 97 HA 0.03 0.17 0.97 -0.75 4.18 4.59 1sxsA1 ILE 97 HB 0.09 -0.05 0.10 -0.04 1.89 1.99 1sxsA1 ILE 97 HG12 0.06 0.08 -0.00 -0.04 1.49 1.58 1sxsA1 ILE 97 HG13 0.03 -0.23 -0.38 -0.04 1.21 0.59 1sxsA1 ILE 97 HG23 0.09 0.00 -0.18 -0.04 0.93 0.80 1sxsA1 ILE 97 HD13 0.23 0.02 -0.07 -0.04 0.88 1.02 1sxsA1 VAL 98 H 0.03 0.22 0.17 -0.55 8.24 8.11 1sxsA1 VAL 98 HA 0.04 0.29 1.01 -0.75 4.13 4.72 1sxsA1 VAL 98 HB 0.02 -0.02 0.16 -0.04 2.12 2.23 1sxsA1 VAL 98 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1sxsA1 VAL 98 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.84 1sxsA1 ASP 99 H 0.05 0.54 0.26 -0.55 8.40 8.71 1sxsA1 ASP 99 HA 0.03 0.29 1.04 -0.75 4.63 5.23 1sxsA1 ASP 99 HB2 0.07 0.01 -0.12 -0.04 2.71 2.64 1sxsA1 ASP 99 HB3 0.07 -0.04 0.07 -0.04 2.70 2.77 1sxsA1 PRO 100 HA -0.01 0.15 0.66 -0.51 4.44 4.73 1sxsA1 PRO 100 HB2 -0.04 0.03 0.03 -0.04 2.28 2.26 1sxsA1 PRO 100 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 1sxsA1 PRO 100 HG2 -0.03 0.09 -0.00 -0.04 2.03 2.04 1sxsA1 PRO 100 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 1sxsA1 PRO 100 HD2 0.00 0.15 0.26 -0.04 3.68 4.04 1sxsA1 PRO 100 HD3 0.00 0.16 0.14 -0.04 3.65 3.91 1sxsA1 LEU 101 H -0.02 0.01 -0.10 -0.55 8.37 7.71 1sxsA1 LEU 101 HA -0.20 0.23 1.05 -0.75 4.35 4.68 1sxsA1 LEU 101 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 1sxsA1 LEU 101 HB3 -0.10 -0.07 -0.04 -0.04 1.64 1.39 1sxsA1 LEU 101 HG -0.07 -0.02 -0.10 -0.04 1.64 1.41 1sxsA1 LEU 101 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 1sxsA1 LEU 101 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.64 1sxsA1 ILE 102 H 0.04 -0.05 -0.04 -0.55 8.25 7.65 1sxsA1 ILE 102 HA 0.17 0.17 0.51 -0.75 4.18 4.28 1sxsA1 ILE 102 HB 0.10 0.01 0.00 -0.04 1.89 1.97 1sxsA1 ILE 102 HG12 0.09 -0.09 -0.02 -0.04 1.49 1.43 1sxsA1 ILE 102 HG13 0.10 0.01 -0.30 -0.04 1.21 0.98 1sxsA1 ILE 102 HG23 0.13 0.01 -0.07 -0.04 0.93 0.95 1sxsA1 ILE 102 HD13 0.19 -0.00 -0.17 -0.04 0.88 0.86 1sxsA1 SER 103 H 0.13 0.46 0.11 -0.55 8.46 8.61 1sxsA1 SER 103 HA 0.07 0.16 0.40 -0.75 4.49 4.37 1sxsA1 SER 103 HB2 0.08 0.00 0.08 -0.04 3.95 4.07 1sxsA1 SER 103 HB3 0.11 0.18 -0.39 -0.04 3.93 3.80 1sxsA1 LEU 104 H 0.04 0.24 0.06 -0.55 8.37 8.17 1sxsA1 LEU 104 HA -0.03 0.03 0.78 -0.75 4.35 4.38 1sxsA1 LEU 104 HB2 0.03 0.17 0.02 -0.04 1.64 1.81 1sxsA1 LEU 104 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.59 1sxsA1 LEU 104 HG 0.05 -0.04 -0.39 -0.04 1.64 1.22 1sxsA1 LEU 104 HD13 0.08 -0.02 -0.50 -0.04 0.93 0.45 1sxsA1 LEU 104 HD23 -0.09 0.02 -0.28 -0.04 0.89 0.50 1sxsA1 SER 105 H 0.04 0.16 -0.06 -0.55 8.46 8.06 1sxsA1 SER 105 HA 0.00 0.12 0.52 -0.75 4.49 4.38 1sxsA1 SER 105 HB2 0.02 -0.06 0.01 -0.04 3.95 3.87 1sxsA1 SER 105 HB3 0.01 0.24 0.01 -0.04 3.93 4.15 1sxsA1 GLY 106 H 0.01 0.17 0.13 -0.55 8.43 8.19 1sxsA1 GLY 106 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1sxsA1 GLY 106 HA3 0.04 0.15 0.65 -0.51 4.01 4.34 1sxsA1 GLU 107 H -0.03 0.16 0.16 -0.55 8.60 8.33 1sxsA1 GLU 107 HA -0.10 0.08 0.31 -0.75 4.29 3.83 1sxsA1 GLU 107 HB2 -0.17 -0.02 0.13 -0.04 2.09 1.99 1sxsA1 GLU 107 HB3 -0.56 0.02 0.03 -0.04 1.99 1.45 1sxsA1 GLU 107 HG2 -0.53 0.03 -0.10 -0.04 2.34 1.70 1sxsA1 GLU 107 HG3 -0.20 -0.00 0.07 -0.04 2.34 2.16 1sxsA1 TYR 108 H 0.10 0.09 -0.35 -0.55 8.29 7.58 1sxsA1 TYR 108 HA 0.24 0.19 0.70 -0.75 4.56 4.93 1sxsA1 TYR 108 HB2 0.06 -0.03 -0.11 -0.04 3.06 2.94 1sxsA1 TYR 108 HB3 0.08 0.15 0.14 -0.04 2.98 3.31 1sxsA1 TYR 108 HD2 -0.03 -0.03 -0.02 -0.04 7.15 7.02 1sxsA1 TYR 108 HE2 -0.05 -0.06 -0.04 -0.04 6.85 6.66 1sxsA1 SER 109 H 0.07 0.44 -0.63 -0.55 8.46 7.80 1sxsA1 SER 109 HA 0.04 0.06 -0.13 -0.75 4.49 3.71 1sxsA1 SER 109 HB2 0.00 -0.10 -0.22 -0.04 3.95 3.59 1sxsA1 SER 109 HB3 -0.05 0.08 -0.08 -0.04 3.93 3.85 1sxsA1 ILE 110 H -0.09 0.40 0.23 -0.55 8.25 8.25 1sxsA1 ILE 110 HA -0.37 0.24 0.74 -0.75 4.18 4.04 1sxsA1 ILE 110 HB -0.23 -0.06 0.02 -0.04 1.89 1.58 1sxsA1 ILE 110 HG12 -0.16 0.23 0.05 -0.04 1.49 1.56 1sxsA1 ILE 110 HG13 -0.39 -0.05 -0.33 -0.04 1.21 0.40 1sxsA1 ILE 110 HG23 0.03 0.03 -0.08 -0.04 0.93 0.87 1sxsA1 ILE 110 HD13 -0.44 -0.02 -0.17 -0.04 0.88 0.20 1sxsA1 ILE 111 H -0.13 0.02 -0.21 -0.55 8.25 7.38 1sxsA1 ILE 111 HA -0.17 0.03 0.34 -0.75 4.18 3.63 1sxsA1 ILE 111 HB -0.08 -0.00 0.02 -0.04 1.89 1.79 1sxsA1 ILE 111 HG12 -0.09 -0.09 0.02 -0.04 1.49 1.29 1sxsA1 ILE 111 HG13 -0.05 0.11 0.03 -0.04 1.21 1.26 1sxsA1 ILE 111 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1sxsA1 ILE 111 HD13 -0.10 -0.02 -0.17 -0.04 0.88 0.55 1sxsA1 GLY 112 H -0.10 0.78 0.39 -0.55 8.43 8.96 1sxsA1 GLY 112 HA2 -0.06 -0.05 0.44 -0.51 4.01 3.83 1sxsA1 GLY 112 HA3 -0.07 0.06 0.55 -0.51 4.01 4.05 1sxsA1 ARG 113 H -0.16 0.39 -0.22 -0.55 8.46 7.92 1sxsA1 ARG 113 HA -0.09 0.11 0.54 -0.75 4.34 4.15 1sxsA1 ARG 113 HB2 -0.25 -0.04 -0.01 -0.04 1.90 1.57 1sxsA1 ARG 113 HB3 -0.22 0.27 0.07 -0.04 1.80 1.88 1sxsA1 ARG 113 HG2 -0.27 0.07 -0.21 -0.04 1.67 1.22 1sxsA1 ARG 113 HG3 -0.31 0.01 -0.47 -0.04 1.67 0.86 1sxsA1 ARG 113 HD2 -1.01 -0.10 -0.02 -0.04 3.22 2.06 1sxsA1 ARG 113 HD3 -0.90 -0.02 0.01 -0.04 3.22 2.26 1sxsA1 THR 114 H -0.04 0.48 0.04 -0.55 8.28 8.21 1sxsA1 THR 114 HA -0.03 0.28 1.15 -0.75 4.39 5.04 1sxsA1 THR 114 HB 0.03 -0.03 0.08 -0.04 4.32 4.36 1sxsA1 THR 114 HG23 -0.04 -0.02 -0.25 -0.04 1.22 0.87 1sxsA1 MET 115 H -0.01 0.46 0.28 -0.55 8.47 8.65 1sxsA1 MET 115 HA -0.06 0.16 0.68 -0.75 4.52 4.55 1sxsA1 MET 115 HB2 0.06 0.01 0.02 -0.04 2.15 2.19 1sxsA1 MET 115 HB3 0.03 -0.08 -0.03 -0.04 2.03 1.90 1sxsA1 MET 115 HG2 0.14 -0.05 -0.18 -0.04 2.63 2.50 1sxsA1 MET 115 HG3 -0.19 0.02 -0.25 -0.04 2.56 2.09 1sxsA1 MET 115 HE3 -1.08 -0.01 -0.36 -0.04 2.10 0.61 1sxsA1 VAL 116 H -0.04 0.71 0.33 -0.55 8.24 8.69 1sxsA1 VAL 116 HA -0.10 0.27 1.09 -0.75 4.13 4.64 1sxsA1 VAL 116 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1sxsA1 VAL 116 HG13 -0.53 -0.01 -0.21 -0.04 0.97 0.18 1sxsA1 VAL 116 HG23 -0.47 0.01 -0.20 -0.04 0.95 0.25 1sxsA1 VAL 117 H -0.05 0.51 0.21 -0.55 8.24 8.36 1sxsA1 VAL 117 HA 0.19 0.32 0.95 -0.75 4.13 4.84 1sxsA1 VAL 117 HB 0.22 -0.02 -0.07 -0.04 2.12 2.21 1sxsA1 VAL 117 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1sxsA1 VAL 117 HG23 0.03 0.05 -0.11 -0.04 0.95 0.87 1sxsA1 HIS 118 H 0.24 0.72 0.13 -0.55 8.41 8.96 1sxsA1 HIS 118 HA 0.09 0.11 1.25 -0.75 4.63 5.32 1sxsA1 HIS 118 HB2 0.12 -0.09 0.08 -0.04 3.26 3.33 1sxsA1 HIS 118 HB3 0.13 0.19 -0.02 -0.04 3.20 3.46 1sxsA1 HIS 118 HD2 -0.03 0.06 -0.46 -0.04 6.97 6.49 1sxsA1 HIS 118 HE1 0.31 -0.03 -0.16 -0.04 7.75 7.82 1sxsA1 GLU 119 H 0.24 0.56 0.25 -0.55 8.60 9.11 1sxsA1 GLU 119 HA 0.22 0.02 0.42 -0.75 4.29 4.19 1sxsA1 GLU 119 HB2 0.11 -0.05 0.13 -0.04 2.09 2.24 1sxsA1 GLU 119 HB3 0.12 -0.09 0.21 -0.04 1.99 2.20 1sxsA1 GLU 119 HG2 0.09 0.05 -0.18 -0.04 2.34 2.26 1sxsA1 GLU 119 HG3 0.10 0.00 0.07 -0.04 2.34 2.47 1sxsA1 LYS 120 H 0.15 0.57 0.12 -0.55 8.42 8.70 1sxsA1 LYS 120 HA -0.03 0.23 0.88 -0.75 4.32 4.64 1sxsA1 LYS 120 HB2 0.04 0.03 -0.06 -0.04 1.87 1.84 1sxsA1 LYS 120 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 1sxsA1 LYS 120 HG2 0.06 -0.17 -0.19 -0.04 1.46 1.12 1sxsA1 LYS 120 HG3 0.04 -0.07 -0.14 -0.04 1.46 1.24 1sxsA1 LYS 120 HD2 0.01 0.02 -0.01 -0.04 1.69 1.68 1sxsA1 LYS 120 HD3 0.02 0.08 -0.05 -0.04 1.68 1.68 1sxsA1 LYS 120 HE2 0.04 -0.08 -0.05 -0.04 2.99 2.86 1sxsA1 LYS 120 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.91 1sxsA1 PRO 121 HA -0.02 -0.05 0.07 -0.51 4.44 3.93 1sxsA1 PRO 121 HB2 -0.00 -0.02 -0.16 -0.04 2.28 2.05 1sxsA1 PRO 121 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.89 1sxsA1 PRO 121 HG2 -0.04 -0.03 0.07 -0.04 2.03 1.98 1sxsA1 PRO 121 HG3 -0.11 0.19 0.10 -0.04 2.03 2.18 1sxsA1 PRO 121 HD2 -0.02 0.05 0.16 -0.04 3.68 3.83 1sxsA1 PRO 121 HD3 -0.07 0.18 0.27 -0.04 3.65 3.98 1sxsA1 ASP 122 H 0.07 0.11 0.00 -0.55 8.40 8.03 1sxsA1 ASP 122 HA 0.11 0.20 0.56 -0.75 4.63 4.74 1sxsA1 ASP 122 HB2 0.24 0.03 0.12 -0.04 2.71 3.06 1sxsA1 ASP 122 HB3 0.18 0.00 0.04 -0.04 2.70 2.88 1sxsA1 ASP 123 H 0.08 0.63 0.25 -0.55 8.40 8.81 1sxsA1 ASP 123 HA 0.05 0.23 0.61 -0.75 4.63 4.76 1sxsA1 ASP 123 HB2 0.03 0.03 0.04 -0.04 2.71 2.77 1sxsA1 ASP 123 HB3 0.03 0.18 -0.01 -0.04 2.70 2.86 1sxsA1 LEU 124 H 0.18 0.08 -0.50 -0.55 8.37 7.58 1sxsA1 LEU 124 HA 0.06 0.10 -0.03 -0.75 4.35 3.73 1sxsA1 LEU 124 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 1sxsA1 LEU 124 HB3 -0.02 -0.09 0.06 -0.04 1.64 1.55 1sxsA1 LEU 124 HG 0.05 0.06 -0.46 -0.04 1.64 1.24 1sxsA1 LEU 124 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1sxsA1 LEU 124 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.86 1sxsA1 GLY 125 H 0.22 -0.05 -0.34 -0.55 8.43 7.70 1sxsA1 GLY 125 HA2 0.14 0.08 0.04 -0.51 4.01 3.76 1sxsA1 GLY 125 HA3 0.03 0.40 0.38 -0.51 4.01 4.31 1sxsA1 ARG 126 H 0.04 0.37 -0.48 -0.55 8.46 7.84 1sxsA1 ARG 126 HA 0.01 0.19 0.73 -0.75 4.34 4.52 1sxsA1 ARG 126 HB2 0.01 0.21 0.02 -0.04 1.90 2.10 1sxsA1 ARG 126 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 1sxsA1 ARG 126 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1sxsA1 ARG 126 HG3 -0.00 0.07 -0.34 -0.04 1.67 1.36 1sxsA1 ARG 126 HD2 0.00 0.05 -0.03 -0.04 3.22 3.21 1sxsA1 ARG 126 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.13 1sxsA1 GLY 127 H 0.02 -0.02 -0.20 -0.55 8.43 7.69 1sxsA1 GLY 127 HA2 0.01 0.22 0.48 -0.51 4.01 4.21 1sxsA1 GLY 127 HA3 0.01 -0.07 0.26 -0.51 4.01 3.70 1sxsA1 GLY 128 H 0.01 0.08 -0.22 -0.55 8.43 7.75 1sxsA1 GLY 128 HA2 0.00 0.06 0.21 -0.51 4.01 3.77 1sxsA1 GLY 128 HA3 0.00 0.19 0.48 -0.51 4.01 4.17 1sxsA1 ASN 129 H 0.00 -0.07 -0.17 -0.55 8.53 7.74 1sxsA1 ASN 129 HA 0.00 0.33 0.90 -0.75 4.76 5.24 1sxsA1 ASN 129 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.92 1sxsA1 ASN 129 HB3 0.00 0.19 -0.05 -0.04 2.79 2.89 1sxsA1 ASN 129 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 1sxsA1 ASN 129 HD22 -0.00 0.11 -0.03 -0.04 7.74 7.78 1sxsA1 GLU 130 H -0.00 0.23 0.13 -0.55 8.60 8.41 1sxsA1 GLU 130 HA -0.00 0.16 0.37 -0.75 4.29 4.07 1sxsA1 GLU 130 HB2 -0.00 0.07 0.12 -0.04 2.09 2.24 1sxsA1 GLU 130 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 1sxsA1 GLU 130 HG2 -0.00 -0.03 -0.19 -0.04 2.34 2.07 1sxsA1 GLU 130 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 1sxsA1 GLU 131 H -0.01 0.13 -0.14 -0.55 8.60 8.04 1sxsA1 GLU 131 HA -0.03 0.14 0.41 -0.75 4.29 4.06 1sxsA1 GLU 131 HB2 -0.01 0.09 0.08 -0.04 2.09 2.21 1sxsA1 GLU 131 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 1sxsA1 GLU 131 HG2 -0.02 0.10 -0.04 -0.04 2.34 2.34 1sxsA1 GLU 131 HG3 -0.05 -0.25 -0.13 -0.04 2.34 1.87 1sxsA1 SER 132 H -0.01 0.21 -0.42 -0.55 8.46 7.69 1sxsA1 SER 132 HA -0.02 -0.12 0.36 -0.75 4.49 3.95 1sxsA1 SER 132 HB2 0.01 -0.05 0.02 -0.04 3.95 3.88 1sxsA1 SER 132 HB3 0.01 0.31 -0.03 -0.04 3.93 4.18 1sxsA1 THR 133 H 0.00 0.38 -0.25 -0.55 8.28 7.86 1sxsA1 THR 133 HA 0.04 0.18 0.49 -0.75 4.39 4.36 1sxsA1 THR 133 HB 0.01 0.00 0.18 -0.04 4.32 4.47 1sxsA1 THR 133 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 1sxsA1 LYS 134 H -0.04 0.18 -0.48 -0.55 8.42 7.52 1sxsA1 LYS 134 HA 0.08 0.25 1.08 -0.75 4.32 4.97 1sxsA1 LYS 134 HB2 -0.07 -0.05 0.15 -0.04 1.87 1.86 1sxsA1 LYS 134 HB3 -0.09 -0.00 -0.02 -0.04 1.79 1.64 1sxsA1 LYS 134 HG2 0.00 0.08 -0.05 -0.04 1.46 1.45 1sxsA1 LYS 134 HG3 -0.01 0.06 -0.17 -0.04 1.46 1.30 1sxsA1 THR 135 H -0.19 0.46 0.29 -0.55 8.28 8.29 1sxsA1 THR 135 HA -0.52 0.33 1.00 -0.75 4.39 4.45 1sxsA1 THR 135 HB -0.18 0.03 0.11 -0.04 4.32 4.24 1sxsA1 THR 135 HG23 -0.20 0.03 -0.16 -0.04 1.22 0.85 1sxsA1 GLY 136 H -0.31 0.30 0.20 -0.55 8.43 8.07 1sxsA1 GLY 136 HA2 -0.00 -0.03 0.41 -0.51 4.01 3.88 1sxsA1 GLY 136 HA3 -0.10 0.07 0.52 -0.51 4.01 4.00 1sxsA1 ASN 137 H -0.10 0.08 -0.35 -0.55 8.53 7.62 1sxsA1 ASN 137 HA -0.03 -0.03 0.17 -0.75 4.76 4.12 1sxsA1 ASN 137 HB2 -0.00 0.16 -0.22 -0.04 2.88 2.77 1sxsA1 ASN 137 HB3 -0.00 0.09 0.15 -0.04 2.79 2.99 1sxsA1 ASN 137 HD21 -0.01 -0.16 -0.15 -0.04 7.03 6.68 1sxsA1 ASN 137 HD22 0.00 -0.00 -0.22 -0.04 7.74 7.48 1sxsA1 ALA 138 H -0.09 0.20 -0.40 -0.55 8.40 7.57 1sxsA1 ALA 138 HA 0.01 0.34 0.09 -0.75 4.34 4.03 1sxsA1 ALA 138 HB3 -0.14 -0.02 -0.02 -0.04 1.41 1.19 1sxsA1 GLY 139 H -0.01 -0.09 -0.32 -0.55 8.43 7.47 1sxsA1 GLY 139 HA2 0.06 -0.02 0.19 -0.51 4.01 3.73 1sxsA1 GLY 139 HA3 0.08 0.08 0.31 -0.51 4.01 3.97 1sxsA1 SER 140 H 0.11 0.11 0.17 -0.55 8.46 8.31 1sxsA1 SER 140 HA 0.14 0.11 0.32 -0.75 4.49 4.31 1sxsA1 SER 140 HB2 0.05 0.03 0.06 -0.04 3.95 4.06 1sxsA1 SER 140 HB3 0.07 -0.01 0.09 -0.04 3.93 4.03 1sxsA1 ARG 141 H 0.04 0.11 0.11 -0.55 8.46 8.16 1sxsA1 ARG 141 HA -0.23 0.20 0.66 -0.75 4.34 4.22 1sxsA1 ARG 141 HB2 -0.06 -0.10 0.14 -0.04 1.90 1.85 1sxsA1 ARG 141 HB3 -0.17 0.07 -0.01 -0.04 1.80 1.65 1sxsA1 ARG 141 HG2 -0.19 0.08 -0.12 -0.04 1.67 1.40 1sxsA1 ARG 141 HG3 0.04 -0.11 0.04 -0.04 1.67 1.59 1sxsA1 ARG 141 HD2 -0.05 -0.10 -0.23 -0.04 3.22 2.80 1sxsA1 ARG 141 HD3 -0.25 0.08 -0.08 -0.04 3.22 2.94 1sxsA1 LEU 142 H -0.05 0.55 0.34 -0.55 8.37 8.66 1sxsA1 LEU 142 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 1sxsA1 LEU 142 HB2 -0.04 0.11 -0.05 -0.04 1.64 1.62 1sxsA1 LEU 142 HB3 -0.03 -0.07 -0.07 -0.04 1.64 1.42 1sxsA1 LEU 142 HG 0.06 0.01 -0.24 -0.04 1.64 1.42 1sxsA1 LEU 142 HD13 -0.02 0.03 -0.16 -0.04 0.93 0.75 1sxsA1 LEU 142 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 1sxsA1 ALA 143 H -0.07 0.37 0.09 -0.55 8.40 8.25 1sxsA1 ALA 143 HA -0.03 0.19 0.40 -0.75 4.34 4.15 1sxsA1 ALA 143 HB3 -0.02 0.00 -0.38 -0.04 1.41 0.97 1sxsA1 CYS 144 H -0.02 0.62 0.35 -0.55 8.50 8.90 1sxsA1 CYS 144 HA -0.03 0.32 0.69 -0.75 4.58 4.81 1sxsA1 CYS 144 HB2 -0.06 0.04 0.08 -0.04 2.97 2.99 1sxsA1 CYS 144 HB3 -0.10 0.00 -0.02 -0.04 2.97 2.80 1sxsA1 GLY 145 H -0.01 0.44 0.29 -0.55 8.43 8.60 1sxsA1 GLY 145 HA2 -0.01 0.05 0.54 -0.51 4.01 4.09 1sxsA1 GLY 145 HA3 0.01 0.24 0.40 -0.51 4.01 4.15 1sxsA1 VAL 146 H -0.01 0.12 0.16 -0.55 8.24 7.96 1sxsA1 VAL 146 HA -0.02 0.28 0.69 -0.75 4.13 4.32 1sxsA1 VAL 146 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 1sxsA1 VAL 146 HG13 -0.03 0.04 -0.05 -0.04 0.97 0.89 1sxsA1 VAL 146 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.78 1sxsA1 ILE 147 H -0.07 0.75 0.34 -0.55 8.25 8.72 1sxsA1 ILE 147 HA -0.03 0.18 0.84 -0.75 4.18 4.41 1sxsA1 ILE 147 HB -0.19 0.01 0.26 -0.04 1.89 1.94 1sxsA1 ILE 147 HG12 -0.12 -0.04 -0.13 -0.04 1.49 1.15 1sxsA1 ILE 147 HG13 -0.06 0.01 -0.04 -0.04 1.21 1.07 1sxsA1 ILE 147 HG23 -0.39 -0.02 -0.22 -0.04 0.93 0.25 1sxsA1 ILE 147 HD13 -0.25 -0.01 -0.23 -0.04 0.88 0.35 1sxsA1 GLY 148 H -0.01 0.67 0.41 -0.55 8.43 8.96 1sxsA1 GLY 148 HA2 -0.03 0.12 0.98 -0.51 4.01 4.56 1sxsA1 GLY 148 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 1sxsA1 ILE 149 H -0.01 0.11 0.19 -0.55 8.25 7.99 1sxsA1 ILE 149 HA 0.01 0.17 0.72 -0.75 4.18 4.33 1sxsA1 ILE 149 HB 0.00 -0.05 0.17 -0.04 1.89 1.97 1sxsA1 ILE 149 HG12 -0.01 0.08 0.12 -0.04 1.49 1.64 1sxsA1 ILE 149 HG13 -0.02 -0.11 0.14 -0.04 1.21 1.18 1sxsA1 ILE 149 HG23 0.01 0.02 0.01 -0.04 0.93 0.93 1sxsA1 ILE 149 HD13 -0.01 0.01 0.07 -0.04 0.88 0.90 1sxsA1 ALA 150 H 0.05 0.55 0.18 -0.55 8.40 8.62 1sxsA1 ALA 150 HA 0.05 0.17 0.86 -0.75 4.34 4.67 1sxsA1 ALA 150 HB3 0.10 -0.01 -0.17 -0.04 1.41 1.28 1sxsA1 LYS 151 H 0.04 0.13 0.01 -0.55 8.42 8.04 1sxsA1 LYS 151 HA 0.02 0.20 0.42 -0.75 4.32 4.21 1sxsA1 LYS 151 HB2 0.02 0.03 0.03 -0.04 1.87 1.91 1sxsA1 LYS 151 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 1sxsA1 LYS 151 HG2 0.01 -0.00 0.03 -0.04 1.46 1.47 1sxsA1 LYS 151 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1sxsA1 LYS 151 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1sxsA1 LYS 151 HD3 0.01 0.01 0.01 -0.04 1.68 1.67