============================================================================= 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 5.104 37.016 31.533 -99.200 -91.000 PHE 20 1.000 12.917 38.826 31.395 -99.200 -91.000 HIS 41 0.900 11.604 48.781 46.315 -99.200 -91.000 PHE 43 1.000 13.131 44.406 37.290 -99.200 -91.000 HIS 44 0.900 20.286 46.436 39.961 -99.200 -91.000 HIS 46 0.900 22.301 40.874 40.974 -99.200 -91.000 PHE 48 1.000 28.020 33.589 38.348 -99.200 -91.000 HIS 61 0.900 23.998 45.059 39.452 -99.200 -91.000 PHE 62 1.000 25.019 38.998 31.147 -99.200 -91.000 HIS 69 0.900 24.527 49.933 38.932 -99.200 -91.000 HIS 78 0.900 27.792 46.651 36.130 -99.200 -91.000 TYR 108 0.840 26.018 41.718 24.428 -99.200 -91.000 HIS 118 0.900 19.411 44.726 44.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxnA1 ALA 1 HA 0.01 -0.08 0.27 -0.75 4.34 3.78 1sxnA1 ALA 1 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1sxnA1 THR 2 H 0.03 0.06 0.22 -0.55 8.28 8.04 1sxnA1 THR 2 HA 0.03 0.23 1.02 -0.75 4.39 4.93 1sxnA1 THR 2 HB 0.03 0.05 0.22 -0.04 4.32 4.58 1sxnA1 THR 2 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 1sxnA1 LYS 3 H 0.04 0.10 0.22 -0.55 8.42 8.24 1sxnA1 LYS 3 HA 0.10 0.33 1.04 -0.75 4.32 5.03 1sxnA1 LYS 3 HB2 0.06 -0.01 0.01 -0.04 1.87 1.89 1sxnA1 LYS 3 HB3 0.10 0.07 0.09 -0.04 1.79 2.01 1sxnA1 LYS 3 HG2 0.05 0.11 0.06 -0.04 1.46 1.64 1sxnA1 LYS 3 HG3 0.04 -0.12 -0.17 -0.04 1.46 1.17 1sxnA1 ALA 4 H 0.21 0.74 0.41 -0.55 8.40 9.21 1sxnA1 ALA 4 HA 0.08 0.19 0.89 -0.75 4.34 4.74 1sxnA1 ALA 4 HB3 -0.03 -0.00 -0.08 -0.04 1.41 1.25 1sxnA1 VAL 5 H 0.10 0.61 0.37 -0.55 8.24 8.77 1sxnA1 VAL 5 HA 0.15 0.30 0.96 -0.75 4.13 4.79 1sxnA1 VAL 5 HB 0.16 0.01 -0.18 -0.04 2.12 2.07 1sxnA1 VAL 5 HG13 0.06 0.00 -0.15 -0.04 0.97 0.85 1sxnA1 VAL 5 HG23 -0.16 -0.00 -0.02 -0.04 0.95 0.72 1sxnA1 CYS 6 H -0.01 0.53 0.34 -0.55 8.50 8.81 1sxnA1 CYS 6 HA 0.05 0.24 0.74 -0.75 4.58 4.85 1sxnA1 CYS 6 HB2 0.33 0.00 -0.24 -0.04 2.97 3.01 1sxnA1 CYS 6 HB3 0.17 -0.07 0.04 -0.04 2.97 3.06 1sxnA1 VAL 7 H 0.01 0.23 0.13 -0.55 8.24 8.06 1sxnA1 VAL 7 HA -0.02 0.20 1.05 -0.75 4.13 4.61 1sxnA1 VAL 7 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 1sxnA1 VAL 7 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 1sxnA1 VAL 7 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.84 1sxnA1 LEU 8 H -0.00 0.84 0.30 -0.55 8.37 8.96 1sxnA1 LEU 8 HA 0.01 0.18 0.40 -0.75 4.35 4.18 1sxnA1 LEU 8 HB2 0.00 -0.14 -0.03 -0.04 1.64 1.43 1sxnA1 LEU 8 HB3 0.01 -0.03 -0.34 -0.04 1.64 1.23 1sxnA1 LEU 8 HG 0.04 0.02 -0.30 -0.04 1.64 1.37 1sxnA1 LEU 8 HD13 0.11 -0.01 -0.33 -0.04 0.93 0.66 1sxnA1 LEU 8 HD23 0.06 0.01 -0.40 -0.04 0.89 0.52 1sxnA1 LYS 9 H -0.01 0.71 0.43 -0.55 8.42 8.99 1sxnA1 LYS 9 HA -0.01 0.24 0.87 -0.75 4.32 4.66 1sxnA1 LYS 9 HB2 -0.01 0.00 0.05 -0.04 1.87 1.87 1sxnA1 LYS 9 HB3 -0.01 0.05 0.04 -0.04 1.79 1.82 1sxnA1 LYS 9 HG2 -0.01 0.03 0.11 -0.04 1.46 1.55 1sxnA1 LYS 9 HG3 -0.01 0.13 -0.26 -0.04 1.46 1.28 1sxnA1 LYS 9 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 1sxnA1 LYS 9 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1sxnA1 GLY 10 H -0.01 0.33 0.20 -0.55 8.43 8.40 1sxnA1 GLY 10 HA2 -0.02 0.10 0.89 -0.51 4.01 4.47 1sxnA1 GLY 10 HA3 -0.02 0.27 0.55 -0.51 4.01 4.30 1sxnA1 ASP 11 H -0.01 0.18 0.25 -0.55 8.40 8.27 1sxnA1 ASP 11 HA -0.01 0.17 0.74 -0.75 4.63 4.77 1sxnA1 ASP 11 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.79 1sxnA1 ASP 11 HB3 -0.00 0.00 0.12 -0.04 2.70 2.78 1sxnA1 GLY 12 H -0.01 0.04 0.01 -0.55 8.43 7.93 1sxnA1 GLY 12 HA2 -0.00 0.19 0.80 -0.51 4.01 4.48 1sxnA1 GLY 12 HA3 -0.01 0.01 0.39 -0.51 4.01 3.89 1sxnA1 PRO 13 HA -0.01 0.14 0.49 -0.51 4.44 4.55 1sxnA1 PRO 13 HB2 -0.01 0.00 0.10 -0.04 2.28 2.32 1sxnA1 PRO 13 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1sxnA1 PRO 13 HG2 -0.02 0.23 0.03 -0.04 2.03 2.23 1sxnA1 PRO 13 HG3 -0.01 0.00 0.08 -0.04 2.03 2.06 1sxnA1 PRO 13 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 1sxnA1 PRO 13 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 1sxnA1 VAL 14 H -0.02 -0.05 -0.37 -0.55 8.24 7.25 1sxnA1 VAL 14 HA -0.04 0.33 0.61 -0.75 4.13 4.27 1sxnA1 VAL 14 HB -0.04 -0.04 -0.10 -0.04 2.12 1.90 1sxnA1 VAL 14 HG13 -0.07 -0.01 -0.31 -0.04 0.97 0.54 1sxnA1 VAL 14 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 1sxnA1 GLN 15 H -0.04 0.51 0.37 -0.55 8.47 8.76 1sxnA1 GLN 15 HA -0.02 0.21 0.39 -0.75 4.36 4.19 1sxnA1 GLN 15 HB2 -0.01 0.05 0.25 -0.04 2.15 2.39 1sxnA1 GLN 15 HB3 -0.02 0.09 -0.16 -0.04 2.02 1.89 1sxnA1 GLN 15 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.34 1sxnA1 GLN 15 HG3 -0.02 -0.07 -0.17 -0.04 2.39 2.09 1sxnA1 GLN 15 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 1sxnA1 GLN 15 HE22 -0.01 -0.06 -0.05 -0.04 7.69 7.53 1sxnA1 GLY 16 H -0.01 0.50 0.36 -0.55 8.43 8.73 1sxnA1 GLY 16 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 1sxnA1 GLY 16 HA3 -0.03 0.14 0.71 -0.51 4.01 4.33 1sxnA1 THR 17 H -0.04 0.38 0.36 -0.55 8.28 8.44 1sxnA1 THR 17 HA -0.07 0.31 1.19 -0.75 4.39 5.07 1sxnA1 THR 17 HB -0.03 -0.05 0.16 -0.04 4.32 4.36 1sxnA1 THR 17 HG23 -0.24 0.00 -0.09 -0.04 1.22 0.86 1sxnA1 ILE 18 H -0.12 0.67 0.36 -0.55 8.25 8.61 1sxnA1 ILE 18 HA -0.17 0.25 1.05 -0.75 4.18 4.56 1sxnA1 ILE 18 HB -0.04 -0.07 0.04 -0.04 1.89 1.78 1sxnA1 ILE 18 HG12 0.05 -0.02 -0.29 -0.04 1.49 1.19 1sxnA1 ILE 18 HG13 0.25 0.00 -0.24 -0.04 1.21 1.19 1sxnA1 ILE 18 HG23 -0.45 0.01 -0.22 -0.04 0.93 0.23 1sxnA1 ILE 18 HD13 0.01 0.03 -0.37 -0.04 0.88 0.51 1sxnA1 HIS 19 H -0.16 0.71 0.38 -0.55 8.41 8.80 1sxnA1 HIS 19 HA 0.01 0.23 1.09 -0.75 4.63 5.21 1sxnA1 HIS 19 HB2 -0.07 -0.07 0.09 -0.04 3.26 3.17 1sxnA1 HIS 19 HB3 -0.01 0.05 0.05 -0.04 3.20 3.25 1sxnA1 HIS 19 HD2 -0.04 -0.00 -0.11 -0.04 6.97 6.78 1sxnA1 HIS 19 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 1sxnA1 PHE 20 H 0.31 0.69 0.35 -0.55 8.34 9.14 1sxnA1 PHE 20 HA 0.07 0.33 1.03 -0.75 4.62 5.30 1sxnA1 PHE 20 HB2 0.04 -0.13 -0.03 -0.04 3.15 2.99 1sxnA1 PHE 20 HB3 0.04 0.02 -0.16 -0.04 3.06 2.92 1sxnA1 PHE 20 HD2 0.03 0.02 -0.41 -0.04 7.28 6.88 1sxnA1 PHE 20 HE2 -0.01 0.01 -0.29 -0.04 7.38 7.04 1sxnA1 PHE 20 HZ -0.03 -0.01 -0.23 -0.04 7.32 7.01 1sxnA1 GLU 21 H 0.14 0.56 0.28 -0.55 8.60 9.03 1sxnA1 GLU 21 HA 0.10 0.29 1.00 -0.75 4.29 4.93 1sxnA1 GLU 21 HB2 0.06 -0.04 -0.13 -0.04 2.09 1.94 1sxnA1 GLU 21 HB3 0.05 -0.08 0.05 -0.04 1.99 1.98 1sxnA1 GLU 21 HG2 0.04 0.13 -0.27 -0.04 2.34 2.20 1sxnA1 GLU 21 HG3 0.05 0.08 0.13 -0.04 2.34 2.55 1sxnA1 ALA 22 H 0.06 0.68 0.27 -0.55 8.40 8.87 1sxnA1 ALA 22 HA 0.06 0.20 0.67 -0.75 4.34 4.51 1sxnA1 ALA 22 HB3 0.04 -0.01 0.16 -0.04 1.41 1.56 1sxnA1 LYS 23 H 0.04 0.52 0.09 -0.55 8.42 8.51 1sxnA1 LYS 23 HA 0.02 0.09 0.80 -0.75 4.32 4.48 1sxnA1 GLY 24 H 0.02 0.17 0.07 -0.55 8.43 8.14 1sxnA1 GLY 24 HA2 0.01 0.02 0.33 -0.51 4.01 3.87 1sxnA1 GLY 24 HA3 0.01 0.03 0.50 -0.51 4.01 4.05 1sxnA1 ASP 25 H 0.01 0.12 0.18 -0.55 8.40 8.16 1sxnA1 ASP 25 HA 0.01 0.19 0.76 -0.75 4.63 4.84 1sxnA1 ASP 25 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1sxnA1 ASP 25 HB3 0.00 0.04 0.17 -0.04 2.70 2.88 1sxnA1 THR 26 H 0.02 0.36 -0.22 -0.55 8.28 7.89 1sxnA1 THR 26 HA 0.02 0.30 0.85 -0.75 4.39 4.80 1sxnA1 THR 26 HB 0.01 -0.09 -0.08 -0.04 4.32 4.12 1sxnA1 THR 26 HG23 0.02 0.05 -0.08 -0.04 1.22 1.17 1sxnA1 VAL 27 H 0.05 0.36 0.20 -0.55 8.24 8.29 1sxnA1 VAL 27 HA 0.08 0.25 0.87 -0.75 4.13 4.57 1sxnA1 VAL 27 HB 0.09 0.06 -0.03 -0.04 2.12 2.21 1sxnA1 VAL 27 HG13 0.20 -0.02 -0.35 -0.04 0.97 0.76 1sxnA1 VAL 27 HG23 0.07 -0.01 -0.36 -0.04 0.95 0.60 1sxnA1 VAL 28 H 0.08 0.60 0.31 -0.55 8.24 8.68 1sxnA1 VAL 28 HA 0.05 0.20 1.02 -0.75 4.13 4.65 1sxnA1 VAL 28 HB 0.04 -0.04 0.12 -0.04 2.12 2.20 1sxnA1 VAL 28 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1sxnA1 VAL 28 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1sxnA1 VAL 29 H 0.03 0.86 0.39 -0.55 8.24 8.97 1sxnA1 VAL 29 HA -0.18 0.33 0.97 -0.75 4.13 4.49 1sxnA1 VAL 29 HB 0.05 -0.08 0.11 -0.04 2.12 2.16 1sxnA1 VAL 29 HG13 -0.23 0.00 -0.18 -0.04 0.97 0.52 1sxnA1 VAL 29 HG23 0.18 0.02 -0.23 -0.04 0.95 0.88 1sxnA1 THR 30 H -0.12 0.67 0.36 -0.55 8.28 8.63 1sxnA1 THR 30 HA -0.04 0.42 0.97 -0.75 4.39 4.99 1sxnA1 THR 30 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 1sxnA1 THR 30 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1sxnA1 GLY 31 H -0.02 0.37 0.40 -0.55 8.43 8.64 1sxnA1 GLY 31 HA2 0.06 -0.01 0.45 -0.51 4.01 4.00 1sxnA1 GLY 31 HA3 -0.04 0.27 1.06 -0.51 4.01 4.79 1sxnA1 SER 32 H -0.04 0.53 0.41 -0.55 8.46 8.82 1sxnA1 SER 32 HA -0.07 0.27 0.95 -0.75 4.49 4.89 1sxnA1 SER 32 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 1sxnA1 SER 32 HB3 -0.03 0.00 -0.01 -0.04 3.93 3.86 1sxnA1 ILE 33 H -0.08 0.64 0.39 -0.55 8.25 8.65 1sxnA1 ILE 33 HA -0.05 0.19 0.95 -0.75 4.18 4.51 1sxnA1 ILE 33 HB -0.11 -0.06 0.01 -0.04 1.89 1.68 1sxnA1 ILE 33 HG12 -0.05 0.02 -0.28 -0.04 1.49 1.15 1sxnA1 ILE 33 HG13 -0.14 -0.10 -0.50 -0.04 1.21 0.43 1sxnA1 ILE 33 HG23 -0.07 0.02 -0.21 -0.04 0.93 0.62 1sxnA1 ILE 33 HD13 -0.21 -0.00 -0.24 -0.04 0.88 0.38 1sxnA1 THR 34 H -0.04 0.79 0.43 -0.55 8.28 8.90 1sxnA1 THR 34 HA -0.04 0.27 1.07 -0.75 4.39 4.94 1sxnA1 THR 34 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 1sxnA1 THR 34 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 1sxnA1 GLY 35 H -0.03 0.18 0.18 -0.55 8.43 8.21 1sxnA1 GLY 35 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 1sxnA1 GLY 35 HA3 -0.03 0.23 0.40 -0.51 4.01 4.10 1sxnA1 LEU 36 H -0.06 0.41 -0.06 -0.55 8.37 8.11 1sxnA1 LEU 36 HA -0.13 0.12 0.68 -0.75 4.35 4.27 1sxnA1 LEU 36 HB2 -0.10 -0.02 -0.18 -0.04 1.64 1.30 1sxnA1 LEU 36 HB3 -0.31 0.19 -0.18 -0.04 1.64 1.31 1sxnA1 LEU 36 HG -0.16 -0.01 -0.37 -0.04 1.64 1.06 1sxnA1 LEU 36 HD13 -0.19 -0.01 -0.25 -0.04 0.93 0.44 1sxnA1 LEU 36 HD23 -0.53 0.01 -0.18 -0.04 0.89 0.15 1sxnA1 THR 37 H 0.04 0.12 0.08 -0.55 8.28 7.98 1sxnA1 THR 37 HA 0.05 0.03 0.52 -0.75 4.39 4.24 1sxnA1 THR 37 HB 0.07 -0.02 0.08 -0.04 4.32 4.41 1sxnA1 THR 37 HG23 0.05 -0.01 0.02 -0.04 1.22 1.24 1sxnA1 GLU 38 H 0.05 0.00 0.10 -0.55 8.60 8.21 1sxnA1 GLU 38 HA 0.05 0.17 0.12 -0.75 4.29 3.87 1sxnA1 GLU 38 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 1sxnA1 GLU 38 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 1sxnA1 GLU 38 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.10 1sxnA1 GLU 38 HG3 0.02 0.07 -0.11 -0.04 2.34 2.27 1sxnA1 GLY 39 H 0.03 0.54 0.27 -0.55 8.43 8.72 1sxnA1 GLY 39 HA2 -0.01 -0.07 0.36 -0.51 4.01 3.78 1sxnA1 GLY 39 HA3 -0.04 0.22 0.89 -0.51 4.01 4.57 1sxnA1 ASP 40 H -0.08 0.07 0.16 -0.55 8.40 8.00 1sxnA1 ASP 40 HA -0.01 0.27 0.74 -0.75 4.63 4.87 1sxnA1 ASP 40 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.69 1sxnA1 ASP 40 HB3 -0.02 -0.06 -0.06 -0.04 2.70 2.52 1sxnA1 HIS 41 H 0.06 0.44 0.29 -0.55 8.41 8.66 1sxnA1 HIS 41 HA 0.06 0.23 0.53 -0.75 4.63 4.69 1sxnA1 HIS 41 HB2 0.00 -0.13 0.01 -0.04 3.26 3.10 1sxnA1 HIS 41 HB3 0.06 0.12 -0.05 -0.04 3.20 3.29 1sxnA1 HIS 41 HD2 -0.01 -0.02 -0.24 -0.04 6.97 6.65 1sxnA1 HIS 41 HE1 0.02 -0.11 0.04 -0.04 7.75 7.65 1sxnA1 GLY 42 H 0.14 0.60 0.14 -0.55 8.43 8.77 1sxnA1 GLY 42 HA2 0.07 0.08 0.45 -0.51 4.01 4.11 1sxnA1 GLY 42 HA3 0.04 -0.00 0.29 -0.51 4.01 3.83 1sxnA1 PHE 43 H -0.16 0.51 0.19 -0.55 8.34 8.33 1sxnA1 PHE 43 HA -0.08 0.31 0.94 -0.75 4.62 5.03 1sxnA1 PHE 43 HB2 -0.01 0.02 -0.27 -0.04 3.15 2.85 1sxnA1 PHE 43 HB3 -0.02 0.05 -0.13 -0.04 3.06 2.92 1sxnA1 PHE 43 HD2 0.00 0.07 -0.13 -0.04 7.28 7.19 1sxnA1 PHE 43 HE2 -0.01 -0.03 -0.25 -0.04 7.38 7.05 1sxnA1 PHE 43 HZ -0.05 -0.03 -0.25 -0.04 7.32 6.95 1sxnA1 HIS 44 H -0.09 0.49 0.30 -0.55 8.41 8.56 1sxnA1 HIS 44 HA -0.12 0.22 1.25 -0.75 4.63 5.23 1sxnA1 HIS 44 HB2 0.13 -0.04 -0.15 -0.04 3.26 3.17 1sxnA1 HIS 44 HB3 -0.52 0.07 0.01 -0.04 3.20 2.71 1sxnA1 HIS 44 HD2 0.01 -0.05 0.01 -0.04 6.97 6.90 1sxnA1 HIS 44 HE1 -0.16 0.01 -0.07 -0.04 7.75 7.49 1sxnA1 VAL 45 H 0.01 0.51 0.38 -0.55 8.24 8.59 1sxnA1 VAL 45 HA 0.03 0.20 0.85 -0.75 4.13 4.45 1sxnA1 VAL 45 HB 0.11 -0.12 0.12 -0.04 2.12 2.19 1sxnA1 VAL 45 HG13 -0.07 0.05 -0.17 -0.04 0.97 0.74 1sxnA1 VAL 45 HG23 0.01 0.00 -0.09 -0.04 0.95 0.84 1sxnA1 HIS 46 H 0.20 0.84 0.35 -0.55 8.41 9.26 1sxnA1 HIS 46 HA 0.10 0.04 0.74 -0.75 4.63 4.75 1sxnA1 HIS 46 HB2 0.03 -0.03 0.03 -0.04 3.26 3.26 1sxnA1 HIS 46 HB3 0.04 0.23 -0.16 -0.04 3.20 3.27 1sxnA1 HIS 46 HD2 0.13 0.01 -0.44 -0.04 6.97 6.63 1sxnA1 HIS 46 HE1 0.37 -0.08 -0.12 -0.04 7.75 7.88 1sxnA1 GLN 47 H -0.07 0.63 0.10 -0.55 8.47 8.58 1sxnA1 GLN 47 HA -0.22 -0.01 0.39 -0.75 4.36 3.76 1sxnA1 GLN 47 HB2 -0.25 0.04 -0.08 -0.04 2.15 1.83 1sxnA1 GLN 47 HB3 -0.85 0.03 0.12 -0.04 2.02 1.27 1sxnA1 GLN 47 HG2 -1.09 0.01 -0.24 -0.04 2.40 1.04 1sxnA1 GLN 47 HG3 -0.19 -0.05 0.04 -0.04 2.39 2.15 1sxnA1 GLN 47 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1sxnA1 GLN 47 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.56 1sxnA1 PHE 48 H -0.13 0.67 0.10 -0.55 8.34 8.42 1sxnA1 PHE 48 HA -0.04 0.17 0.87 -0.75 4.62 4.87 1sxnA1 PHE 48 HB2 0.01 0.12 0.09 -0.04 3.15 3.33 1sxnA1 PHE 48 HB3 -0.01 -0.08 0.02 -0.04 3.06 2.96 1sxnA1 PHE 48 HD2 0.01 0.06 -0.17 -0.04 7.28 7.13 1sxnA1 PHE 48 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.30 1sxnA1 PHE 48 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1sxnA1 GLY 49 H 0.11 0.24 0.12 -0.55 8.43 8.35 1sxnA1 GLY 49 HA2 0.02 0.12 0.49 -0.51 4.01 4.13 1sxnA1 GLY 49 HA3 0.00 0.20 0.25 -0.51 4.01 3.96 1sxnA1 ASP 50 H 0.11 0.35 -0.82 -0.55 8.40 7.49 1sxnA1 ASP 50 HA 0.01 0.08 0.72 -0.75 4.63 4.69 1sxnA1 ASP 50 HB2 0.01 -0.00 -0.04 -0.04 2.71 2.64 1sxnA1 ASP 50 HB3 0.06 0.35 0.04 -0.04 2.70 3.10 1sxnA1 ASN 51 H 0.00 0.24 -0.01 -0.55 8.53 8.22 1sxnA1 ASN 51 HA -0.00 0.40 0.57 -0.75 4.76 4.98 1sxnA1 ASN 51 HB2 -0.00 0.02 -0.17 -0.04 2.88 2.68 1sxnA1 ASN 51 HB3 -0.00 0.01 0.02 -0.04 2.79 2.77 1sxnA1 ASN 51 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.82 1sxnA1 ASN 51 HD22 -0.01 0.14 -0.26 -0.04 7.74 7.56 1sxnA1 THR 52 H -0.01 0.09 -0.34 -0.55 8.28 7.47 1sxnA1 THR 52 HA -0.01 0.12 0.36 -0.75 4.39 4.11 1sxnA1 THR 52 HB -0.01 0.03 0.06 -0.04 4.32 4.36 1sxnA1 THR 52 HG23 -0.02 0.00 0.02 -0.04 1.22 1.18 1sxnA1 GLN 53 H -0.00 0.13 -0.40 -0.55 8.47 7.65 1sxnA1 GLN 53 HA -0.00 0.26 0.87 -0.75 4.36 4.73 1sxnA1 GLN 53 HB2 0.00 -0.12 0.05 -0.04 2.15 2.04 1sxnA1 GLN 53 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 1sxnA1 GLN 53 HG2 -0.01 0.07 -0.11 -0.04 2.40 2.31 1sxnA1 GLN 53 HG3 -0.01 -0.07 -0.20 -0.04 2.39 2.07 1sxnA1 GLY 54 H -0.01 0.43 -0.46 -0.55 8.43 7.84 1sxnA1 GLY 54 HA2 -0.01 0.14 0.26 -0.51 4.01 3.89 1sxnA1 GLY 54 HA3 -0.01 0.03 0.41 -0.51 4.01 3.93 1sxnA1 CYS 55 H -0.02 0.17 0.16 -0.55 8.50 8.26 1sxnA1 CYS 55 HA -0.04 0.17 0.45 -0.75 4.58 4.40 1sxnA1 CYS 55 HB2 -0.06 0.01 0.05 -0.04 2.97 2.93 1sxnA1 CYS 55 HB3 -0.12 0.03 0.01 -0.04 2.97 2.85 1sxnA1 THR 56 H -0.01 0.27 -0.23 -0.55 8.28 7.76 1sxnA1 THR 56 HA 0.02 0.05 0.30 -0.75 4.39 4.01 1sxnA1 THR 56 HB 0.01 0.13 0.08 -0.04 4.32 4.50 1sxnA1 THR 56 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1sxnA1 SER 57 H 0.01 0.19 -0.46 -0.55 8.46 7.66 1sxnA1 SER 57 HA 0.04 0.08 0.42 -0.75 4.49 4.28 1sxnA1 SER 57 HB2 0.01 -0.03 0.03 -0.04 3.95 3.92 1sxnA1 SER 57 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1sxnA1 ALA 58 H 0.04 0.43 -0.71 -0.55 8.40 7.62 1sxnA1 ALA 58 HA 0.15 0.05 0.48 -0.75 4.34 4.27 1sxnA1 ALA 58 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 1sxnA1 GLY 59 H 0.17 0.24 -0.29 -0.55 8.43 8.01 1sxnA1 GLY 59 HA2 0.22 -0.04 0.26 -0.51 4.01 3.94 1sxnA1 GLY 59 HA3 0.33 0.03 0.44 -0.51 4.01 4.31 1sxnA1 PRO 60 HA -0.02 0.09 0.53 -0.51 4.44 4.53 1sxnA1 PRO 60 HB2 -0.19 0.10 0.12 -0.04 2.28 2.26 1sxnA1 PRO 60 HB3 -0.08 -0.02 0.12 -0.04 2.02 1.99 1sxnA1 PRO 60 HG2 -0.10 0.10 -0.00 -0.04 2.03 1.99 1sxnA1 PRO 60 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 1sxnA1 PRO 60 HD2 -0.00 0.12 0.22 -0.04 3.68 3.98 1sxnA1 PRO 60 HD3 0.12 0.09 0.17 -0.04 3.65 4.00 1sxnA1 HIS 61 H -0.47 0.09 0.12 -0.55 8.41 7.61 1sxnA1 HIS 61 HA -0.48 0.16 0.48 -0.75 4.63 4.03 1sxnA1 HIS 61 HB2 -0.70 -0.02 0.02 -0.04 3.26 2.52 1sxnA1 HIS 61 HB3 -0.21 -0.01 -0.04 -0.04 3.20 2.90 1sxnA1 HIS 61 HD2 -1.32 0.05 -0.24 -0.04 6.97 5.41 1sxnA1 HIS 61 HE1 -0.82 -0.04 -0.02 -0.04 7.75 6.82 1sxnA1 PHE 62 H 0.08 0.68 0.29 -0.55 8.34 8.85 1sxnA1 PHE 62 HA -0.16 0.04 0.38 -0.75 4.62 4.12 1sxnA1 PHE 62 HB2 -0.10 0.14 -0.30 -0.04 3.15 2.86 1sxnA1 PHE 62 HB3 -0.06 -0.09 0.07 -0.04 3.06 2.95 1sxnA1 PHE 62 HD2 -0.07 -0.06 -0.08 -0.04 7.28 7.03 1sxnA1 PHE 62 HE2 -0.03 0.06 -0.13 -0.04 7.38 7.24 1sxnA1 PHE 62 HZ -0.09 0.19 0.01 -0.04 7.32 7.39 1sxnA1 ASN 63 H -0.16 0.20 0.11 -0.55 8.53 8.13 1sxnA1 ASN 63 HA -0.20 -0.10 0.83 -0.75 4.76 4.53 1sxnA1 ASN 63 HB2 -0.35 0.16 -0.27 -0.04 2.88 2.37 1sxnA1 ASN 63 HB3 -0.14 0.05 0.19 -0.04 2.79 2.84 1sxnA1 ASN 63 HD21 0.13 0.31 0.05 -0.04 7.03 7.48 1sxnA1 ASN 63 HD22 -0.04 0.01 0.05 -0.04 7.74 7.73 1sxnA1 PRO 64 HA -0.13 0.11 0.47 -0.51 4.44 4.39 1sxnA1 PRO 64 HB2 -0.25 0.04 -0.00 -0.04 2.28 2.03 1sxnA1 PRO 64 HB3 -0.21 0.09 0.11 -0.04 2.02 1.97 1sxnA1 PRO 64 HG2 -0.22 0.02 0.03 -0.04 2.03 1.82 1sxnA1 PRO 64 HG3 -0.71 0.18 0.03 -0.04 2.03 1.48 1sxnA1 PRO 64 HD2 -0.61 -0.00 0.06 -0.04 3.68 3.09 1sxnA1 PRO 64 HD3 -1.77 0.12 -0.07 -0.04 3.65 1.90 1sxnA1 LEU 65 H -0.07 0.05 -0.22 -0.55 8.37 7.58 1sxnA1 LEU 65 HA -0.01 0.17 0.68 -0.75 4.35 4.43 1sxnA1 LEU 65 HB2 0.00 -0.02 0.03 -0.04 1.64 1.61 1sxnA1 LEU 65 HB3 0.01 0.04 0.11 -0.04 1.64 1.75 1sxnA1 LEU 65 HG 0.11 -0.09 -0.10 -0.04 1.64 1.53 1sxnA1 LEU 65 HD13 0.07 0.01 -0.01 -0.04 0.93 0.97 1sxnA1 LEU 65 HD23 0.08 0.02 -0.02 -0.04 0.89 0.92 1sxnA1 SER 66 H -0.03 0.33 -0.38 -0.55 8.46 7.83 1sxnA1 SER 66 HA 0.01 0.06 0.35 -0.75 4.49 4.16 1sxnA1 SER 66 HB2 -0.00 0.11 -0.08 -0.04 3.95 3.93 1sxnA1 SER 66 HB3 0.01 -0.05 0.18 -0.04 3.93 4.02 1sxnA1 LYS 67 H 0.07 -0.04 -0.14 -0.55 8.42 7.75 1sxnA1 LYS 67 HA -0.00 0.17 0.77 -0.75 4.32 4.50 1sxnA1 LYS 67 HB2 0.01 0.05 -0.12 -0.04 1.87 1.76 1sxnA1 LYS 67 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 1sxnA1 LYS 67 HG2 -0.01 0.06 -0.11 -0.04 1.46 1.36 1sxnA1 LYS 67 HG3 -0.00 -0.06 -0.29 -0.04 1.46 1.06 1sxnA1 LYS 67 HD2 -0.03 0.15 0.13 -0.04 1.69 1.90 1sxnA1 LYS 67 HD3 -0.04 -0.10 0.12 -0.04 1.68 1.62 1sxnA1 LYS 67 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1sxnA1 LYS 67 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1sxnA1 LYS 68 H -0.07 0.08 0.04 -0.55 8.42 7.92 1sxnA1 LYS 68 HA -0.02 0.17 0.64 -0.75 4.32 4.35 1sxnA1 LYS 68 HB2 -0.07 -0.03 0.01 -0.04 1.87 1.74 1sxnA1 LYS 68 HB3 -0.05 0.04 0.12 -0.04 1.79 1.85 1sxnA1 LYS 68 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 1sxnA1 LYS 68 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1sxnA1 LYS 68 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.64 1sxnA1 LYS 68 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.65 1sxnA1 LYS 68 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1sxnA1 LYS 68 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1sxnA1 HIS 69 H -0.10 0.58 0.18 -0.55 8.41 8.52 1sxnA1 HIS 69 HA -0.79 -0.07 0.34 -0.75 4.63 3.36 1sxnA1 HIS 69 HB2 -0.03 0.14 -0.36 -0.04 3.26 2.97 1sxnA1 HIS 69 HB3 -0.09 -0.03 -0.18 -0.04 3.20 2.85 1sxnA1 HIS 69 HD2 -0.02 -0.12 -0.23 -0.04 6.97 6.56 1sxnA1 HIS 69 HE1 -0.25 0.01 -0.10 -0.04 7.75 7.37 1sxnA1 GLY 70 H -0.71 0.13 0.19 -0.55 8.43 7.49 1sxnA1 GLY 70 HA2 -0.19 0.23 0.47 -0.51 4.01 4.00 1sxnA1 GLY 70 HA3 -0.20 0.32 0.38 -0.51 4.01 3.99 1sxnA1 GLY 71 H -0.10 0.17 0.18 -0.55 8.43 8.13 1sxnA1 GLY 71 HA2 -0.05 0.09 0.77 -0.51 4.01 4.30 1sxnA1 GLY 71 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 1sxnA1 PRO 72 HA -0.01 0.26 0.33 -0.51 4.44 4.51 1sxnA1 PRO 72 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 1sxnA1 PRO 72 HB3 0.04 0.14 0.18 -0.04 2.02 2.34 1sxnA1 PRO 72 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 1sxnA1 PRO 72 HG3 0.06 0.11 -0.15 -0.04 2.03 2.01 1sxnA1 PRO 72 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 1sxnA1 PRO 72 HD3 0.04 0.06 0.13 -0.04 3.65 3.84 1sxnA1 LYS 73 H -0.01 -0.01 -0.26 -0.55 8.42 7.59 1sxnA1 LYS 73 HA -0.01 0.18 0.54 -0.75 4.32 4.27 1sxnA1 LYS 73 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.79 1sxnA1 LYS 73 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 1sxnA1 ASP 74 H -0.04 0.39 -0.37 -0.55 8.40 7.83 1sxnA1 ASP 74 HA -0.03 0.04 0.58 -0.75 4.63 4.46 1sxnA1 ASP 74 HB2 -0.08 0.20 -0.10 -0.04 2.71 2.69 1sxnA1 ASP 74 HB3 -0.06 -0.12 -0.01 -0.04 2.70 2.48 1sxnA1 GLU 75 H -0.03 0.06 0.14 -0.55 8.60 8.22 1sxnA1 GLU 75 HA -0.04 0.16 0.50 -0.75 4.29 4.16 1sxnA1 GLU 75 HB2 -0.03 0.02 0.09 -0.04 2.09 2.14 1sxnA1 GLU 75 HB3 -0.03 -0.07 0.14 -0.04 1.99 2.00 1sxnA1 GLU 75 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1sxnA1 GLU 75 HG3 -0.03 0.02 -0.32 -0.04 2.34 1.96 1sxnA1 GLU 76 H -0.05 0.01 -0.05 -0.55 8.60 7.96 1sxnA1 GLU 76 HA -0.05 0.13 0.62 -0.75 4.29 4.23 1sxnA1 GLU 76 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.04 1sxnA1 GLU 76 HB3 -0.06 -0.03 0.15 -0.04 1.99 2.01 1sxnA1 GLU 76 HG2 -0.05 -0.02 -0.02 -0.04 2.34 2.20 1sxnA1 GLU 76 HG3 -0.09 0.17 -0.23 -0.04 2.34 2.15 1sxnA1 ARG 77 H -0.08 0.39 0.11 -0.55 8.46 8.33 1sxnA1 ARG 77 HA -0.25 0.07 0.46 -0.75 4.34 3.86 1sxnA1 ARG 77 HB2 -0.14 -0.08 -0.05 -0.04 1.90 1.59 1sxnA1 ARG 77 HB3 -0.13 0.03 -0.33 -0.04 1.80 1.33 1sxnA1 ARG 77 HG2 -0.06 0.09 -0.37 -0.04 1.67 1.29 1sxnA1 ARG 77 HG3 -0.06 -0.09 -0.41 -0.04 1.67 1.08 1sxnA1 ARG 77 HD2 -0.06 0.07 -0.13 -0.04 3.22 3.07 1sxnA1 ARG 77 HD3 -0.04 0.08 -0.06 -0.04 3.22 3.15 1sxnA1 HIS 78 H -0.21 -0.01 0.05 -0.55 8.41 7.69 1sxnA1 HIS 78 HA -0.06 0.08 0.72 -0.75 4.63 4.61 1sxnA1 HIS 78 HB2 -0.00 -0.09 -0.06 -0.04 3.26 3.07 1sxnA1 HIS 78 HB3 -0.01 0.19 -0.09 -0.04 3.20 3.24 1sxnA1 HIS 78 HD2 0.57 -0.05 -0.07 -0.04 6.97 7.38 1sxnA1 HIS 78 HE1 -0.01 0.10 0.02 -0.04 7.75 7.83 1sxnA1 VAL 79 H -0.08 0.07 0.18 -0.55 8.24 7.86 1sxnA1 VAL 79 HA -0.01 0.10 0.21 -0.75 4.13 3.67 1sxnA1 VAL 79 HB -0.48 -0.00 -0.01 -0.04 2.12 1.59 1sxnA1 VAL 79 HG13 0.15 0.00 -0.26 -0.04 0.97 0.81 1sxnA1 VAL 79 HG23 0.02 -0.01 0.01 -0.04 0.95 0.92 1sxnA1 GLY 80 H 0.04 0.48 -0.10 -0.55 8.43 8.30 1sxnA1 GLY 80 HA2 0.11 0.08 0.41 -0.51 4.01 4.10 1sxnA1 GLY 80 HA3 0.07 0.10 0.50 -0.51 4.01 4.18 1sxnA1 ASP 81 H 0.04 0.56 -0.67 -0.55 8.40 7.77 1sxnA1 ASP 81 HA 0.10 0.06 0.77 -0.75 4.63 4.80 1sxnA1 ASP 81 HB2 -0.04 0.28 0.12 -0.04 2.71 3.03 1sxnA1 ASP 81 HB3 -0.08 0.00 -0.01 -0.04 2.70 2.57 1sxnA1 LEU 82 H 0.16 0.42 0.40 -0.55 8.37 8.80 1sxnA1 LEU 82 HA 0.10 0.12 0.67 -0.75 4.35 4.49 1sxnA1 LEU 82 HB2 0.11 0.19 0.02 -0.04 1.64 1.92 1sxnA1 LEU 82 HB3 0.21 -0.07 0.10 -0.04 1.64 1.84 1sxnA1 LEU 82 HG 0.04 0.03 -0.23 -0.04 1.64 1.45 1sxnA1 LEU 82 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 1sxnA1 LEU 82 HD23 0.09 0.02 -0.22 -0.04 0.89 0.73 1sxnA1 GLY 83 H 0.18 0.02 -0.20 -0.55 8.43 7.87 1sxnA1 GLY 83 HA2 0.13 -0.05 0.36 -0.51 4.01 3.94 1sxnA1 GLY 83 HA3 0.10 0.08 0.51 -0.51 4.01 4.19 1sxnA1 ASN 84 H 0.08 0.18 0.27 -0.55 8.53 8.50 1sxnA1 ASN 84 HA 0.10 0.28 1.05 -0.75 4.76 5.43 1sxnA1 ASN 84 HB2 0.04 -0.03 0.03 -0.04 2.88 2.87 1sxnA1 ASN 84 HB3 0.03 0.06 -0.10 -0.04 2.79 2.75 1sxnA1 ASN 84 HD21 0.07 0.41 0.07 -0.04 7.03 7.54 1sxnA1 ASN 84 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1sxnA1 VAL 85 H 0.03 0.58 0.32 -0.55 8.24 8.62 1sxnA1 VAL 85 HA -0.10 0.18 0.80 -0.75 4.13 4.26 1sxnA1 VAL 85 HB -0.24 -0.03 -0.09 -0.04 2.12 1.72 1sxnA1 VAL 85 HG13 -0.69 0.01 -0.19 -0.04 0.97 0.05 1sxnA1 VAL 85 HG23 -0.14 0.04 -0.13 -0.04 0.95 0.68 1sxnA1 THR 86 H -0.04 0.21 0.11 -0.55 8.28 8.01 1sxnA1 THR 86 HA 0.04 0.29 0.84 -0.75 4.39 4.80 1sxnA1 THR 86 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 1sxnA1 THR 86 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 1sxnA1 ALA 87 H 0.11 0.85 0.17 -0.55 8.40 8.99 1sxnA1 ALA 87 HA -0.00 0.20 0.37 -0.75 4.34 4.15 1sxnA1 ALA 87 HB3 0.05 0.02 -0.30 -0.04 1.41 1.13 1sxnA1 ASP 88 H -0.00 0.57 0.24 -0.55 8.40 8.66 1sxnA1 ASP 88 HA 0.00 0.13 0.57 -0.75 4.63 4.58 1sxnA1 ASP 88 HB2 -0.00 -0.08 0.23 -0.04 2.71 2.83 1sxnA1 ASP 88 HB3 -0.01 0.14 0.18 -0.04 2.70 2.98 1sxnA1 LYS 89 H 0.00 0.17 0.19 -0.55 8.42 8.22 1sxnA1 LYS 89 HA 0.01 0.10 0.39 -0.75 4.32 4.06 1sxnA1 ASN 90 H -0.00 -0.01 -0.26 -0.55 8.53 7.71 1sxnA1 ASN 90 HA -0.00 0.22 0.68 -0.75 4.76 4.91 1sxnA1 ASN 90 HB2 -0.01 -0.06 0.03 -0.04 2.88 2.81 1sxnA1 ASN 90 HB3 -0.01 0.05 0.13 -0.04 2.79 2.92 1sxnA1 ASN 90 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1sxnA1 ASN 90 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 1sxnA1 GLY 91 H 0.00 0.57 -0.42 -0.55 8.43 8.04 1sxnA1 GLY 91 HA2 0.00 0.29 0.12 -0.51 4.01 3.91 1sxnA1 GLY 91 HA3 -0.01 0.09 0.59 -0.51 4.01 4.16 1sxnA1 VAL 92 H -0.01 -0.06 -0.18 -0.55 8.24 7.44 1sxnA1 VAL 92 HA -0.04 0.39 1.08 -0.75 4.13 4.82 1sxnA1 VAL 92 HB -0.02 -0.12 0.08 -0.04 2.12 2.02 1sxnA1 VAL 92 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.77 1sxnA1 VAL 92 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 1sxnA1 ALA 93 H -0.06 0.81 0.37 -0.55 8.40 8.98 1sxnA1 ALA 93 HA -0.04 0.30 0.99 -0.75 4.34 4.83 1sxnA1 ALA 93 HB3 -0.09 -0.02 -0.22 -0.04 1.41 1.03 1sxnA1 ILE 94 H -0.05 0.24 0.18 -0.55 8.25 8.07 1sxnA1 ILE 94 HA -0.06 0.16 0.93 -0.75 4.18 4.46 1sxnA1 ILE 94 HB -0.04 -0.02 0.16 -0.04 1.89 1.95 1sxnA1 ILE 94 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1sxnA1 ILE 94 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 1sxnA1 ILE 94 HG23 -0.03 0.02 -0.03 -0.04 0.93 0.85 1sxnA1 ILE 94 HD13 -0.03 0.02 -0.08 -0.04 0.88 0.75 1sxnA1 VAL 95 H -0.08 0.82 0.27 -0.55 8.24 8.70 1sxnA1 VAL 95 HA -0.13 0.14 0.83 -0.75 4.13 4.21 1sxnA1 VAL 95 HB -0.11 -0.08 -0.31 -0.04 2.12 1.58 1sxnA1 VAL 95 HG13 -0.07 0.04 -0.35 -0.04 0.97 0.54 1sxnA1 VAL 95 HG23 -0.32 0.01 -0.39 -0.04 0.95 0.21 1sxnA1 ASP 96 H -0.04 0.23 -0.02 -0.55 8.40 8.02 1sxnA1 ASP 96 HA -0.02 0.22 0.84 -0.75 4.63 4.92 1sxnA1 ASP 96 HB2 -0.02 -0.00 -0.17 -0.04 2.71 2.48 1sxnA1 ASP 96 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 1sxnA1 ILE 97 H 0.02 0.68 0.33 -0.55 8.25 8.73 1sxnA1 ILE 97 HA 0.03 0.16 0.94 -0.75 4.18 4.55 1sxnA1 ILE 97 HB 0.09 -0.05 0.10 -0.04 1.89 1.98 1sxnA1 ILE 97 HG12 0.07 0.07 0.01 -0.04 1.49 1.60 1sxnA1 ILE 97 HG13 0.03 -0.19 -0.45 -0.04 1.21 0.57 1sxnA1 ILE 97 HG23 0.09 0.00 -0.19 -0.04 0.93 0.79 1sxnA1 ILE 97 HD13 0.22 0.01 -0.09 -0.04 0.88 0.99 1sxnA1 VAL 98 H 0.03 0.26 0.19 -0.55 8.24 8.18 1sxnA1 VAL 98 HA 0.04 0.28 1.01 -0.75 4.13 4.71 1sxnA1 VAL 98 HB 0.02 -0.02 0.13 -0.04 2.12 2.20 1sxnA1 VAL 98 HG13 0.02 0.00 -0.11 -0.04 0.97 0.85 1sxnA1 VAL 98 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 1sxnA1 ASP 99 H 0.05 0.53 0.27 -0.55 8.40 8.71 1sxnA1 ASP 99 HA 0.03 0.28 1.10 -0.75 4.63 5.29 1sxnA1 ASP 99 HB2 0.08 0.01 -0.15 -0.04 2.71 2.61 1sxnA1 ASP 99 HB3 0.07 -0.03 0.06 -0.04 2.70 2.76 1sxnA1 PRO 100 HA -0.01 0.15 0.64 -0.51 4.44 4.71 1sxnA1 PRO 100 HB2 -0.04 0.04 0.06 -0.04 2.28 2.29 1sxnA1 PRO 100 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 1sxnA1 PRO 100 HG2 -0.03 0.09 0.03 -0.04 2.03 2.08 1sxnA1 PRO 100 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1sxnA1 PRO 100 HD2 0.00 0.15 0.27 -0.04 3.68 4.06 1sxnA1 PRO 100 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 1sxnA1 LEU 101 H -0.02 -0.00 -0.07 -0.55 8.37 7.73 1sxnA1 LEU 101 HA -0.20 0.21 0.95 -0.75 4.35 4.55 1sxnA1 LEU 101 HB2 -0.03 0.05 0.07 -0.04 1.64 1.68 1sxnA1 LEU 101 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.40 1sxnA1 LEU 101 HG -0.06 -0.01 -0.10 -0.04 1.64 1.42 1sxnA1 LEU 101 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.72 1sxnA1 LEU 101 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.64 1sxnA1 ILE 102 H 0.03 -0.06 -0.05 -0.55 8.25 7.62 1sxnA1 ILE 102 HA 0.17 0.18 0.47 -0.75 4.18 4.25 1sxnA1 ILE 102 HB 0.09 0.01 -0.02 -0.04 1.89 1.92 1sxnA1 ILE 102 HG12 0.09 -0.08 -0.05 -0.04 1.49 1.41 1sxnA1 ILE 102 HG13 0.09 0.01 -0.34 -0.04 1.21 0.93 1sxnA1 ILE 102 HG23 0.12 0.00 -0.09 -0.04 0.93 0.93 1sxnA1 ILE 102 HD13 0.18 -0.00 -0.18 -0.04 0.88 0.83 1sxnA1 SER 103 H 0.12 0.44 0.14 -0.55 8.46 8.61 1sxnA1 SER 103 HA 0.06 0.12 0.40 -0.75 4.49 4.32 1sxnA1 SER 103 HB2 0.08 0.00 0.05 -0.04 3.95 4.03 1sxnA1 SER 103 HB3 0.10 0.18 -0.52 -0.04 3.93 3.65 1sxnA1 LEU 104 H 0.04 0.24 0.06 -0.55 8.37 8.16 1sxnA1 LEU 104 HA -0.04 0.02 0.73 -0.75 4.35 4.30 1sxnA1 LEU 104 HB2 0.02 0.16 -0.02 -0.04 1.64 1.77 1sxnA1 LEU 104 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.56 1sxnA1 LEU 104 HG 0.05 -0.02 -0.37 -0.04 1.64 1.26 1sxnA1 LEU 104 HD13 0.08 -0.02 -0.52 -0.04 0.93 0.43 1sxnA1 LEU 104 HD23 -0.08 0.02 -0.30 -0.04 0.89 0.49 1sxnA1 SER 105 H 0.04 0.17 -0.07 -0.55 8.46 8.05 1sxnA1 SER 105 HA 0.01 0.15 0.60 -0.75 4.49 4.49 1sxnA1 SER 105 HB2 0.02 -0.06 -0.03 -0.04 3.95 3.83 1sxnA1 SER 105 HB3 0.01 0.19 0.07 -0.04 3.93 4.16 1sxnA1 GLY 106 H 0.01 0.17 0.12 -0.55 8.43 8.18 1sxnA1 GLY 106 HA2 0.01 0.07 0.32 -0.51 4.01 3.91 1sxnA1 GLY 106 HA3 0.05 0.15 0.66 -0.51 4.01 4.36 1sxnA1 GLU 107 H -0.01 0.15 0.15 -0.55 8.60 8.35 1sxnA1 GLU 107 HA -0.08 0.10 0.39 -0.75 4.29 3.95 1sxnA1 GLU 107 HB2 -0.13 -0.03 0.14 -0.04 2.09 2.03 1sxnA1 GLU 107 HB3 -0.43 0.02 0.05 -0.04 1.99 1.59 1sxnA1 GLU 107 HG2 -0.39 0.03 -0.00 -0.04 2.34 1.94 1sxnA1 GLU 107 HG3 -0.16 -0.01 0.06 -0.04 2.34 2.19 1sxnA1 TYR 108 H 0.15 0.10 -0.33 -0.55 8.29 7.66 1sxnA1 TYR 108 HA 0.23 0.16 0.62 -0.75 4.56 4.81 1sxnA1 TYR 108 HB2 0.06 -0.03 -0.11 -0.04 3.06 2.94 1sxnA1 TYR 108 HB3 0.09 0.13 0.15 -0.04 2.98 3.31 1sxnA1 TYR 108 HD2 -0.03 -0.04 -0.02 -0.04 7.15 7.03 1sxnA1 TYR 108 HE2 -0.05 -0.06 -0.03 -0.04 6.85 6.67 1sxnA1 SER 109 H 0.08 0.42 -0.67 -0.55 8.46 7.73 1sxnA1 SER 109 HA 0.04 0.07 -0.01 -0.75 4.49 3.83 1sxnA1 SER 109 HB2 0.00 -0.11 -0.26 -0.04 3.95 3.54 1sxnA1 SER 109 HB3 -0.04 0.09 -0.10 -0.04 3.93 3.83 1sxnA1 ILE 110 H -0.09 0.38 0.22 -0.55 8.25 8.21 1sxnA1 ILE 110 HA -0.36 0.23 0.65 -0.75 4.18 3.95 1sxnA1 ILE 110 HB -0.25 -0.06 -0.02 -0.04 1.89 1.52 1sxnA1 ILE 110 HG12 -0.18 0.20 -0.01 -0.04 1.49 1.45 1sxnA1 ILE 110 HG13 -0.43 -0.05 -0.29 -0.04 1.21 0.40 1sxnA1 ILE 110 HG23 -0.00 0.04 -0.13 -0.04 0.93 0.79 1sxnA1 ILE 110 HD13 -0.43 -0.02 -0.17 -0.04 0.88 0.21 1sxnA1 ILE 111 H -0.13 0.03 -0.18 -0.55 8.25 7.41 1sxnA1 ILE 111 HA -0.16 0.02 0.32 -0.75 4.18 3.61 1sxnA1 ILE 111 HB -0.08 -0.00 0.03 -0.04 1.89 1.80 1sxnA1 ILE 111 HG12 -0.08 -0.06 0.02 -0.04 1.49 1.32 1sxnA1 ILE 111 HG13 -0.05 0.09 0.03 -0.04 1.21 1.24 1sxnA1 ILE 111 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.75 1sxnA1 ILE 111 HD13 -0.11 -0.02 -0.18 -0.04 0.88 0.52 1sxnA1 GLY 112 H -0.10 0.75 0.42 -0.55 8.43 8.96 1sxnA1 GLY 112 HA2 -0.05 -0.05 0.44 -0.51 4.01 3.84 1sxnA1 GLY 112 HA3 -0.07 0.09 0.53 -0.51 4.01 4.05 1sxnA1 ARG 113 H -0.16 0.46 -0.17 -0.55 8.46 8.04 1sxnA1 ARG 113 HA -0.09 0.09 0.51 -0.75 4.34 4.09 1sxnA1 ARG 113 HB2 -0.25 -0.03 -0.02 -0.04 1.90 1.56 1sxnA1 ARG 113 HB3 -0.23 0.28 0.05 -0.04 1.80 1.86 1sxnA1 ARG 113 HG2 -0.27 0.07 -0.17 -0.04 1.67 1.26 1sxnA1 ARG 113 HG3 -0.31 0.02 -0.45 -0.04 1.67 0.89 1sxnA1 ARG 113 HD2 -1.02 -0.10 -0.04 -0.04 3.22 2.02 1sxnA1 ARG 113 HD3 -0.90 -0.01 0.01 -0.04 3.22 2.28 1sxnA1 THR 114 H -0.03 0.44 -0.01 -0.55 8.28 8.13 1sxnA1 THR 114 HA -0.02 0.27 1.11 -0.75 4.39 4.99 1sxnA1 THR 114 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 1sxnA1 THR 114 HG23 -0.04 -0.02 -0.25 -0.04 1.22 0.87 1sxnA1 MET 115 H -0.01 0.42 0.27 -0.55 8.47 8.61 1sxnA1 MET 115 HA -0.06 0.18 0.70 -0.75 4.52 4.58 1sxnA1 MET 115 HB2 0.07 -0.00 0.00 -0.04 2.15 2.18 1sxnA1 MET 115 HB3 0.04 -0.07 0.04 -0.04 2.03 1.99 1sxnA1 MET 115 HG2 0.16 -0.04 -0.18 -0.04 2.63 2.52 1sxnA1 MET 115 HG3 -0.10 0.01 -0.25 -0.04 2.56 2.18 1sxnA1 MET 115 HE3 0.04 0.00 -0.17 -0.04 2.10 1.93 1sxnA1 VAL 116 H -0.05 0.70 0.36 -0.55 8.24 8.69 1sxnA1 VAL 116 HA -0.11 0.27 1.02 -0.75 4.13 4.56 1sxnA1 VAL 116 HB -0.08 -0.03 0.02 -0.04 2.12 1.99 1sxnA1 VAL 116 HG13 -0.57 -0.01 -0.22 -0.04 0.97 0.14 1sxnA1 VAL 116 HG23 -0.45 0.01 -0.23 -0.04 0.95 0.24 1sxnA1 VAL 117 H -0.07 0.51 0.24 -0.55 8.24 8.38 1sxnA1 VAL 117 HA 0.20 0.28 0.87 -0.75 4.13 4.72 1sxnA1 VAL 117 HB 0.21 -0.02 -0.11 -0.04 2.12 2.16 1sxnA1 VAL 117 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.76 1sxnA1 VAL 117 HG23 0.02 0.05 -0.13 -0.04 0.95 0.85 1sxnA1 HIS 118 H 0.23 0.66 0.13 -0.55 8.41 8.88 1sxnA1 HIS 118 HA 0.09 0.07 1.04 -0.75 4.63 5.08 1sxnA1 HIS 118 HB2 0.11 -0.06 0.09 -0.04 3.26 3.36 1sxnA1 HIS 118 HB3 0.13 0.22 -0.01 -0.04 3.20 3.49 1sxnA1 HIS 118 HD2 -0.08 0.07 -0.45 -0.04 6.97 6.47 1sxnA1 HIS 118 HE1 0.32 -0.03 -0.16 -0.04 7.75 7.83 1sxnA1 GLU 119 H 0.24 0.57 0.23 -0.55 8.60 9.09 1sxnA1 GLU 119 HA 0.23 0.04 0.50 -0.75 4.29 4.31 1sxnA1 GLU 119 HB2 0.11 -0.06 0.12 -0.04 2.09 2.22 1sxnA1 GLU 119 HB3 0.13 -0.09 0.22 -0.04 1.99 2.21 1sxnA1 GLU 119 HG2 0.09 0.05 -0.24 -0.04 2.34 2.20 1sxnA1 GLU 119 HG3 0.10 0.00 0.06 -0.04 2.34 2.47 1sxnA1 LYS 120 H 0.14 0.55 0.12 -0.55 8.42 8.68 1sxnA1 LYS 120 HA -0.04 0.25 0.94 -0.75 4.32 4.71 1sxnA1 LYS 120 HB2 0.04 0.02 -0.04 -0.04 1.87 1.85 1sxnA1 LYS 120 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 1sxnA1 LYS 120 HG2 0.06 -0.17 -0.19 -0.04 1.46 1.12 1sxnA1 LYS 120 HG3 0.04 -0.07 -0.13 -0.04 1.46 1.25 1sxnA1 LYS 120 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1sxnA1 LYS 120 HD3 0.01 0.08 -0.05 -0.04 1.68 1.68 1sxnA1 LYS 120 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.86 1sxnA1 LYS 120 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1sxnA1 PRO 121 HA -0.02 -0.03 0.08 -0.51 4.44 3.96 1sxnA1 PRO 121 HB2 -0.00 -0.02 -0.15 -0.04 2.28 2.06 1sxnA1 PRO 121 HB3 -0.02 -0.02 -0.04 -0.04 2.02 1.90 1sxnA1 PRO 121 HG2 -0.04 -0.03 0.07 -0.04 2.03 1.99 1sxnA1 PRO 121 HG3 -0.11 0.18 0.10 -0.04 2.03 2.17 1sxnA1 PRO 121 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 1sxnA1 PRO 121 HD3 -0.08 0.19 0.27 -0.04 3.65 4.00 1sxnA1 ASP 122 H 0.08 0.12 0.02 -0.55 8.40 8.07 1sxnA1 ASP 122 HA 0.11 0.18 0.56 -0.75 4.63 4.72 1sxnA1 ASP 122 HB2 0.24 0.03 0.09 -0.04 2.71 3.03 1sxnA1 ASP 122 HB3 0.18 -0.02 0.03 -0.04 2.70 2.85 1sxnA1 ASP 123 H 0.08 0.65 0.24 -0.55 8.40 8.82 1sxnA1 ASP 123 HA 0.05 0.22 0.51 -0.75 4.63 4.65 1sxnA1 ASP 123 HB2 0.03 0.02 0.04 -0.04 2.71 2.76 1sxnA1 ASP 123 HB3 0.03 0.17 -0.02 -0.04 2.70 2.84 1sxnA1 LEU 124 H 0.18 0.12 -0.47 -0.55 8.37 7.65 1sxnA1 LEU 124 HA 0.06 0.11 -0.04 -0.75 4.35 3.73 1sxnA1 LEU 124 HB2 0.02 0.12 -0.00 -0.04 1.64 1.73 1sxnA1 LEU 124 HB3 -0.01 -0.09 0.06 -0.04 1.64 1.55 1sxnA1 LEU 124 HG 0.05 0.04 -0.41 -0.04 1.64 1.28 1sxnA1 LEU 124 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 1sxnA1 LEU 124 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.87 1sxnA1 GLY 125 H 0.18 -0.07 -0.36 -0.55 8.43 7.63 1sxnA1 GLY 125 HA2 0.13 0.07 0.05 -0.51 4.01 3.75 1sxnA1 GLY 125 HA3 0.04 0.39 0.39 -0.51 4.01 4.31 1sxnA1 ARG 126 H 0.04 0.37 -0.43 -0.55 8.46 7.89 1sxnA1 ARG 126 HA 0.01 0.19 0.68 -0.75 4.34 4.47 1sxnA1 ARG 126 HB2 0.02 0.22 0.02 -0.04 1.90 2.12 1sxnA1 ARG 126 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 1sxnA1 ARG 126 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 1sxnA1 ARG 126 HG3 -0.00 0.07 -0.35 -0.04 1.67 1.35 1sxnA1 ARG 126 HD2 0.00 0.05 -0.03 -0.04 3.22 3.20 1sxnA1 ARG 126 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1sxnA1 GLY 127 H 0.02 -0.03 -0.22 -0.55 8.43 7.66 1sxnA1 GLY 127 HA2 0.01 0.20 0.47 -0.51 4.01 4.18 1sxnA1 GLY 127 HA3 0.01 -0.07 0.26 -0.51 4.01 3.70 1sxnA1 GLY 128 H 0.01 0.11 -0.22 -0.55 8.43 7.78 1sxnA1 GLY 128 HA2 0.00 0.06 0.22 -0.51 4.01 3.79 1sxnA1 GLY 128 HA3 0.00 0.21 0.53 -0.51 4.01 4.24 1sxnA1 ASN 129 H 0.00 -0.06 -0.22 -0.55 8.53 7.71 1sxnA1 ASN 129 HA -0.00 0.33 0.90 -0.75 4.76 5.24 1sxnA1 ASN 129 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.92 1sxnA1 ASN 129 HB3 0.00 0.18 -0.04 -0.04 2.79 2.88 1sxnA1 ASN 129 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 1sxnA1 ASN 129 HD22 -0.00 0.11 -0.03 -0.04 7.74 7.78 1sxnA1 GLU 130 H -0.00 0.23 0.12 -0.55 8.60 8.41 1sxnA1 GLU 130 HA -0.00 0.16 0.40 -0.75 4.29 4.09 1sxnA1 GLU 130 HB2 -0.00 0.07 0.12 -0.04 2.09 2.24 1sxnA1 GLU 130 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.98 1sxnA1 GLU 130 HG2 -0.00 -0.03 -0.14 -0.04 2.34 2.12 1sxnA1 GLU 130 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 1sxnA1 GLU 131 H -0.01 0.13 -0.13 -0.55 8.60 8.05 1sxnA1 GLU 131 HA -0.03 0.13 0.41 -0.75 4.29 4.05 1sxnA1 GLU 131 HB2 -0.02 0.10 0.08 -0.04 2.09 2.20 1sxnA1 GLU 131 HB3 -0.02 0.00 0.01 -0.04 1.99 1.94 1sxnA1 GLU 131 HG2 -0.02 0.10 -0.03 -0.04 2.34 2.34 1sxnA1 GLU 131 HG3 -0.05 -0.24 -0.13 -0.04 2.34 1.88 1sxnA1 SER 132 H -0.01 0.19 -0.43 -0.55 8.46 7.67 1sxnA1 SER 132 HA -0.02 -0.11 0.34 -0.75 4.49 3.95 1sxnA1 SER 132 HB2 0.01 -0.03 -0.00 -0.04 3.95 3.89 1sxnA1 SER 132 HB3 0.01 0.29 -0.02 -0.04 3.93 4.16 1sxnA1 THR 133 H 0.00 0.37 -0.27 -0.55 8.28 7.83 1sxnA1 THR 133 HA 0.04 0.20 0.47 -0.75 4.39 4.35 1sxnA1 THR 133 HB 0.00 -0.00 0.18 -0.04 4.32 4.46 1sxnA1 THR 133 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 1sxnA1 LYS 134 H -0.04 0.19 -0.50 -0.55 8.42 7.52 1sxnA1 LYS 134 HA 0.08 0.24 1.00 -0.75 4.32 4.88 1sxnA1 LYS 134 HB2 -0.07 -0.06 0.15 -0.04 1.87 1.84 1sxnA1 LYS 134 HB3 -0.08 0.00 -0.02 -0.04 1.79 1.65 1sxnA1 LYS 134 HG2 0.00 0.08 -0.07 -0.04 1.46 1.43 1sxnA1 LYS 134 HG3 -0.01 0.04 -0.20 -0.04 1.46 1.25 1sxnA1 LYS 134 HD2 -0.01 -0.05 -0.13 -0.04 1.69 1.46 1sxnA1 LYS 134 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1sxnA1 LYS 134 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1sxnA1 LYS 134 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1sxnA1 THR 135 H -0.18 0.50 0.29 -0.55 8.28 8.34 1sxnA1 THR 135 HA -0.58 0.38 1.14 -0.75 4.39 4.58 1sxnA1 THR 135 HB -0.20 0.03 0.12 -0.04 4.32 4.23 1sxnA1 THR 135 HG23 -0.20 0.03 -0.14 -0.04 1.22 0.86 1sxnA1 GLY 136 H -0.28 0.31 0.16 -0.55 8.43 8.08 1sxnA1 GLY 136 HA2 0.01 -0.03 0.42 -0.51 4.01 3.90 1sxnA1 GLY 136 HA3 -0.12 0.12 0.51 -0.51 4.01 4.01 1sxnA1 ASN 137 H -0.10 0.08 -0.39 -0.55 8.53 7.58 1sxnA1 ASN 137 HA -0.03 -0.03 0.18 -0.75 4.76 4.12 1sxnA1 ASN 137 HB2 0.00 0.18 -0.12 -0.04 2.88 2.89 1sxnA1 ASN 137 HB3 -0.00 0.07 0.16 -0.04 2.79 2.98 1sxnA1 ASN 137 HD21 -0.01 -0.17 -0.15 -0.04 7.03 6.66 1sxnA1 ASN 137 HD22 0.00 0.00 -0.22 -0.04 7.74 7.48 1sxnA1 ALA 138 H -0.09 0.21 -0.35 -0.55 8.40 7.62 1sxnA1 ALA 138 HA 0.01 0.32 0.18 -0.75 4.34 4.10 1sxnA1 ALA 138 HB3 -0.13 -0.02 -0.02 -0.04 1.41 1.20 1sxnA1 GLY 139 H -0.02 -0.09 -0.31 -0.55 8.43 7.47 1sxnA1 GLY 139 HA2 0.06 -0.02 0.18 -0.51 4.01 3.72 1sxnA1 GLY 139 HA3 0.08 0.07 0.34 -0.51 4.01 3.99 1sxnA1 SER 140 H 0.11 0.10 0.17 -0.55 8.46 8.29 1sxnA1 SER 140 HA 0.13 0.10 0.43 -0.75 4.49 4.39 1sxnA1 SER 140 HB2 0.05 0.04 0.07 -0.04 3.95 4.08 1sxnA1 SER 140 HB3 0.06 -0.01 0.10 -0.04 3.93 4.04 1sxnA1 ARG 141 H 0.04 0.12 0.12 -0.55 8.46 8.19 1sxnA1 ARG 141 HA -0.22 0.19 0.62 -0.75 4.34 4.18 1sxnA1 ARG 141 HB2 -0.06 -0.10 0.13 -0.04 1.90 1.84 1sxnA1 ARG 141 HB3 -0.18 0.06 -0.03 -0.04 1.80 1.62 1sxnA1 ARG 141 HG2 -0.17 0.09 -0.14 -0.04 1.67 1.42 1sxnA1 ARG 141 HG3 0.05 -0.12 0.03 -0.04 1.67 1.59 1sxnA1 ARG 141 HD2 -0.04 -0.11 -0.23 -0.04 3.22 2.80 1sxnA1 ARG 141 HD3 -0.22 0.09 -0.10 -0.04 3.22 2.94 1sxnA1 LEU 142 H -0.05 0.56 0.33 -0.55 8.37 8.66 1sxnA1 LEU 142 HA -0.01 0.01 0.46 -0.75 4.35 4.06 1sxnA1 LEU 142 HB2 -0.04 0.11 -0.08 -0.04 1.64 1.59 1sxnA1 LEU 142 HB3 -0.03 -0.07 -0.07 -0.04 1.64 1.42 1sxnA1 LEU 142 HG 0.06 -0.00 -0.26 -0.04 1.64 1.39 1sxnA1 LEU 142 HD13 -0.02 0.03 -0.16 -0.04 0.93 0.74 1sxnA1 LEU 142 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 1sxnA1 ALA 143 H -0.07 0.37 0.12 -0.55 8.40 8.27 1sxnA1 ALA 143 HA -0.03 0.18 0.37 -0.75 4.34 4.10 1sxnA1 ALA 143 HB3 -0.02 0.01 -0.38 -0.04 1.41 0.97 1sxnA1 CYS 144 H -0.03 0.62 0.34 -0.55 8.50 8.89 1sxnA1 CYS 144 HA -0.03 0.33 0.76 -0.75 4.58 4.89 1sxnA1 CYS 144 HB2 -0.06 0.07 0.07 -0.04 2.97 3.00 1sxnA1 CYS 144 HB3 -0.10 -0.01 -0.19 -0.04 2.97 2.63 1sxnA1 GLY 145 H -0.01 0.45 0.30 -0.55 8.43 8.62 1sxnA1 GLY 145 HA2 -0.01 0.07 0.57 -0.51 4.01 4.13 1sxnA1 GLY 145 HA3 0.01 0.25 0.36 -0.51 4.01 4.12 1sxnA1 VAL 146 H -0.00 0.13 0.16 -0.55 8.24 7.97 1sxnA1 VAL 146 HA -0.02 0.29 0.62 -0.75 4.13 4.26 1sxnA1 VAL 146 HB -0.01 -0.06 0.11 -0.04 2.12 2.11 1sxnA1 VAL 146 HG13 -0.02 0.04 -0.07 -0.04 0.97 0.87 1sxnA1 VAL 146 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.77 1sxnA1 ILE 147 H -0.07 0.71 0.35 -0.55 8.25 8.69 1sxnA1 ILE 147 HA -0.02 0.18 0.80 -0.75 4.18 4.39 1sxnA1 ILE 147 HB -0.19 -0.00 0.28 -0.04 1.89 1.94 1sxnA1 ILE 147 HG12 -0.10 -0.04 -0.14 -0.04 1.49 1.16 1sxnA1 ILE 147 HG13 -0.06 0.02 -0.02 -0.04 1.21 1.10 1sxnA1 ILE 147 HG23 -0.41 -0.02 -0.21 -0.04 0.93 0.24 1sxnA1 ILE 147 HD13 -0.27 -0.01 -0.22 -0.04 0.88 0.34 1sxnA1 GLY 148 H 0.00 0.64 0.41 -0.55 8.43 8.94 1sxnA1 GLY 148 HA2 -0.03 0.15 1.00 -0.51 4.01 4.62 1sxnA1 GLY 148 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 1sxnA1 ILE 149 H -0.01 0.11 0.19 -0.55 8.25 7.99 1sxnA1 ILE 149 HA 0.01 0.16 0.73 -0.75 4.18 4.33 1sxnA1 ILE 149 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 1sxnA1 ILE 149 HG12 -0.01 0.08 0.12 -0.04 1.49 1.64 1sxnA1 ILE 149 HG13 -0.01 -0.13 0.17 -0.04 1.21 1.19 1sxnA1 ILE 149 HG23 0.01 0.01 0.02 -0.04 0.93 0.94 1sxnA1 ILE 149 HD13 -0.01 0.01 0.07 -0.04 0.88 0.91 1sxnA1 ALA 150 H 0.05 0.58 0.26 -0.55 8.40 8.74 1sxnA1 ALA 150 HA 0.05 0.11 0.78 -0.75 4.34 4.52 1sxnA1 ALA 150 HB3 0.10 -0.02 -0.19 -0.04 1.41 1.26 1sxnA1 LYS 151 H 0.04 0.13 0.02 -0.55 8.42 8.06 1sxnA1 LYS 151 HA 0.02 0.18 0.39 -0.75 4.32 4.16 1sxnA1 LYS 151 HB2 0.02 0.03 0.02 -0.04 1.87 1.90 1sxnA1 LYS 151 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 1sxnA1 LYS 151 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1sxnA1 LYS 151 HG3 0.01 0.03 0.05 -0.04 1.46 1.50 1sxnA1 LYS 151 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1sxnA1 LYS 151 HD3 0.01 0.01 0.01 -0.04 1.68 1.67