============================================================================= 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 25.574 21.888 42.153 -99.200 -91.000 PHE 20 1.000 21.677 20.158 35.301 -99.200 -91.000 HIS 41 0.900 10.483 8.894 43.475 -99.200 -91.000 PHE 43 1.000 16.980 14.154 37.685 -99.200 -91.000 HIS 44 0.900 11.008 12.216 32.867 -99.200 -91.000 HIS 46 0.900 8.667 17.759 32.183 -99.200 -91.000 PHE 48 1.000 7.514 25.554 26.557 -99.200 -91.000 HIS 61 0.900 9.303 13.683 29.720 -99.200 -91.000 PHE 62 1.000 15.363 20.601 24.894 -99.200 -91.000 HIS 69 0.900 9.765 8.603 28.551 -99.200 -91.000 HIS 78 0.900 10.229 12.355 24.465 -99.200 -91.000 TYR 108 0.840 20.487 18.434 20.252 -99.200 -91.000 HIS 118 0.900 7.662 13.331 36.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxsB1 ALA 1 HA 0.01 -0.12 0.28 -0.75 4.34 3.75 1sxsB1 ALA 1 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1sxsB1 THR 2 H 0.02 0.05 0.19 -0.55 8.28 8.00 1sxsB1 THR 2 HA 0.04 0.22 1.02 -0.75 4.39 4.91 1sxsB1 THR 2 HB 0.03 0.04 0.19 -0.04 4.32 4.54 1sxsB1 THR 2 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1sxsB1 LYS 3 H 0.04 0.14 0.22 -0.55 8.42 8.26 1sxsB1 LYS 3 HA 0.10 0.31 1.02 -0.75 4.32 4.99 1sxsB1 LYS 3 HB2 0.06 0.04 0.06 -0.04 1.87 1.98 1sxsB1 LYS 3 HB3 0.10 0.07 0.11 -0.04 1.79 2.03 1sxsB1 LYS 3 HG2 0.06 0.10 0.02 -0.04 1.46 1.59 1sxsB1 LYS 3 HG3 0.04 -0.10 -0.10 -0.04 1.46 1.26 1sxsB1 LYS 3 HD2 0.05 0.19 -0.08 -0.04 1.69 1.82 1sxsB1 LYS 3 HD3 0.07 0.03 0.03 -0.04 1.68 1.77 1sxsB1 LYS 3 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1sxsB1 LYS 3 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 1sxsB1 ALA 4 H 0.18 0.65 0.36 -0.55 8.40 9.04 1sxsB1 ALA 4 HA 0.04 0.16 0.83 -0.75 4.34 4.61 1sxsB1 ALA 4 HB3 -0.11 0.00 -0.09 -0.04 1.41 1.17 1sxsB1 VAL 5 H 0.04 0.63 0.32 -0.55 8.24 8.68 1sxsB1 VAL 5 HA 0.08 0.25 0.72 -0.75 4.13 4.42 1sxsB1 VAL 5 HB 0.07 0.03 -0.03 -0.04 2.12 2.15 1sxsB1 VAL 5 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1sxsB1 VAL 5 HG23 -0.27 0.00 -0.02 -0.04 0.95 0.63 1sxsB1 CYS 6 H 0.01 0.69 0.34 -0.55 8.50 9.00 1sxsB1 CYS 6 HA 0.04 0.26 0.71 -0.75 4.58 4.84 1sxsB1 CYS 6 HB2 0.33 -0.00 -0.15 -0.04 2.97 3.10 1sxsB1 CYS 6 HB3 0.16 -0.11 -0.01 -0.04 2.97 2.98 1sxsB1 VAL 7 H 0.01 0.26 0.08 -0.55 8.24 8.04 1sxsB1 VAL 7 HA -0.00 0.22 1.10 -0.75 4.13 4.69 1sxsB1 VAL 7 HB -0.00 -0.03 0.18 -0.04 2.12 2.23 1sxsB1 VAL 7 HG13 0.00 0.01 -0.06 -0.04 0.97 0.87 1sxsB1 VAL 7 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.81 1sxsB1 LEU 8 H 0.01 0.86 0.25 -0.55 8.37 8.95 1sxsB1 LEU 8 HA 0.01 0.21 0.52 -0.75 4.35 4.33 1sxsB1 LEU 8 HB2 0.02 -0.07 -0.14 -0.04 1.64 1.41 1sxsB1 LEU 8 HB3 0.01 -0.05 -0.33 -0.04 1.64 1.23 1sxsB1 LEU 8 HG 0.05 -0.04 -0.36 -0.04 1.64 1.25 1sxsB1 LEU 8 HD13 0.14 -0.01 -0.32 -0.04 0.93 0.70 1sxsB1 LEU 8 HD23 0.05 -0.01 -0.37 -0.04 0.89 0.52 1sxsB1 LYS 9 H -0.01 0.52 0.35 -0.55 8.42 8.73 1sxsB1 LYS 9 HA -0.01 0.25 0.78 -0.75 4.32 4.59 1sxsB1 LYS 9 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.84 1sxsB1 LYS 9 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1sxsB1 LYS 9 HG2 -0.01 0.06 0.13 -0.04 1.46 1.60 1sxsB1 LYS 9 HG3 -0.00 -0.03 -0.46 -0.04 1.46 0.92 1sxsB1 LYS 9 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1sxsB1 LYS 9 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1sxsB1 LYS 9 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1sxsB1 LYS 9 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1sxsB1 GLY 10 H -0.01 0.40 0.22 -0.55 8.43 8.49 1sxsB1 GLY 10 HA2 -0.02 0.07 0.75 -0.51 4.01 4.30 1sxsB1 GLY 10 HA3 -0.02 0.33 0.56 -0.51 4.01 4.37 1sxsB1 ASP 11 H -0.01 0.16 0.24 -0.55 8.40 8.24 1sxsB1 ASP 11 HA -0.01 0.11 0.54 -0.75 4.63 4.51 1sxsB1 ASP 11 HB2 -0.01 -0.01 0.20 -0.04 2.71 2.85 1sxsB1 ASP 11 HB3 -0.00 0.01 0.13 -0.04 2.70 2.80 1sxsB1 GLY 12 H -0.01 0.05 -0.13 -0.55 8.43 7.79 1sxsB1 GLY 12 HA2 -0.00 0.18 0.70 -0.51 4.01 4.38 1sxsB1 GLY 12 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 1sxsB1 PRO 13 HA -0.01 0.15 0.58 -0.51 4.44 4.65 1sxsB1 PRO 13 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.27 1sxsB1 PRO 13 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1sxsB1 PRO 13 HG2 -0.01 0.18 0.00 -0.04 2.03 2.16 1sxsB1 PRO 13 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 1sxsB1 PRO 13 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1sxsB1 PRO 13 HD3 -0.00 0.10 0.18 -0.04 3.65 3.89 1sxsB1 VAL 14 H -0.02 -0.03 -0.24 -0.55 8.24 7.40 1sxsB1 VAL 14 HA -0.04 0.31 0.61 -0.75 4.13 4.26 1sxsB1 VAL 14 HB -0.04 -0.07 -0.25 -0.04 2.12 1.72 1sxsB1 VAL 14 HG13 -0.07 0.02 -0.21 -0.04 0.97 0.67 1sxsB1 VAL 14 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 1sxsB1 GLN 15 H -0.03 0.44 0.28 -0.55 8.47 8.61 1sxsB1 GLN 15 HA -0.01 0.30 0.52 -0.75 4.36 4.42 1sxsB1 GLN 15 HB2 -0.01 0.05 0.17 -0.04 2.15 2.31 1sxsB1 GLN 15 HB3 -0.01 0.10 -0.46 -0.04 2.02 1.60 1sxsB1 GLY 16 H -0.00 0.53 0.34 -0.55 8.43 8.75 1sxsB1 GLY 16 HA2 -0.00 0.02 0.39 -0.51 4.01 3.91 1sxsB1 GLY 16 HA3 -0.00 0.11 0.63 -0.51 4.01 4.23 1sxsB1 THR 17 H 0.00 0.37 0.32 -0.55 8.28 8.42 1sxsB1 THR 17 HA -0.03 0.30 1.15 -0.75 4.39 5.05 1sxsB1 THR 17 HB 0.04 -0.07 0.23 -0.04 4.32 4.48 1sxsB1 THR 17 HG23 -0.08 0.00 -0.13 -0.04 1.22 0.97 1sxsB1 ILE 18 H -0.06 0.56 0.30 -0.55 8.25 8.51 1sxsB1 ILE 18 HA -0.08 0.31 1.03 -0.75 4.18 4.68 1sxsB1 ILE 18 HB 0.02 -0.09 0.02 -0.04 1.89 1.80 1sxsB1 ILE 18 HG12 0.08 -0.07 -0.32 -0.04 1.49 1.14 1sxsB1 ILE 18 HG13 0.28 -0.00 -0.24 -0.04 1.21 1.22 1sxsB1 ILE 18 HG23 -0.40 0.03 -0.19 -0.04 0.93 0.33 1sxsB1 ILE 18 HD13 0.02 0.04 -0.34 -0.04 0.88 0.55 1sxsB1 HIS 19 H -0.05 0.56 0.26 -0.55 8.41 8.64 1sxsB1 HIS 19 HA 0.09 0.21 1.05 -0.75 4.63 5.22 1sxsB1 HIS 19 HB2 -0.04 -0.08 0.06 -0.04 3.26 3.16 1sxsB1 HIS 19 HB3 0.03 0.09 0.07 -0.04 3.20 3.34 1sxsB1 HIS 19 HD2 -0.02 0.01 -0.14 -0.04 6.97 6.78 1sxsB1 HIS 19 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.68 1sxsB1 PHE 20 H 0.38 0.59 0.26 -0.55 8.34 9.02 1sxsB1 PHE 20 HA 0.07 0.31 0.98 -0.75 4.62 5.23 1sxsB1 PHE 20 HB2 0.04 -0.09 -0.12 -0.04 3.15 2.94 1sxsB1 PHE 20 HB3 0.05 0.01 -0.14 -0.04 3.06 2.94 1sxsB1 PHE 20 HD2 0.02 0.00 -0.40 -0.04 7.28 6.86 1sxsB1 PHE 20 HE2 -0.01 0.01 -0.31 -0.04 7.38 7.03 1sxsB1 PHE 20 HZ -0.03 -0.02 -0.23 -0.04 7.32 7.00 1sxsB1 GLU 21 H 0.16 0.42 0.17 -0.55 8.60 8.79 1sxsB1 GLU 21 HA 0.11 0.30 0.83 -0.75 4.29 4.78 1sxsB1 GLU 21 HB2 0.08 0.00 -0.09 -0.04 2.09 2.05 1sxsB1 GLU 21 HB3 0.06 -0.04 0.09 -0.04 1.99 2.06 1sxsB1 GLU 21 HG2 0.05 0.05 -0.25 -0.04 2.34 2.14 1sxsB1 GLU 21 HG3 0.06 0.08 0.13 -0.04 2.34 2.57 1sxsB1 ALA 22 H 0.07 0.66 0.29 -0.55 8.40 8.87 1sxsB1 ALA 22 HA 0.07 0.17 0.90 -0.75 4.34 4.72 1sxsB1 ALA 22 HB3 0.05 -0.00 0.15 -0.04 1.41 1.57 1sxsB1 LYS 23 H 0.05 0.47 0.12 -0.55 8.42 8.51 1sxsB1 LYS 23 HA 0.03 0.11 0.78 -0.75 4.32 4.49 1sxsB1 LYS 23 HB2 0.03 -0.00 0.06 -0.04 1.87 1.92 1sxsB1 LYS 23 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 1sxsB1 GLY 24 H 0.02 0.15 0.02 -0.55 8.43 8.08 1sxsB1 GLY 24 HA2 0.02 0.02 0.32 -0.51 4.01 3.87 1sxsB1 GLY 24 HA3 0.02 -0.01 0.33 -0.51 4.01 3.84 1sxsB1 ASP 25 H 0.02 0.11 0.18 -0.55 8.40 8.16 1sxsB1 ASP 25 HA 0.04 0.24 0.97 -0.75 4.63 5.12 1sxsB1 ASP 25 HB2 0.02 -0.10 0.10 -0.04 2.71 2.70 1sxsB1 ASP 25 HB3 0.02 0.04 0.20 -0.04 2.70 2.93 1sxsB1 THR 26 H 0.03 0.40 -0.25 -0.55 8.28 7.92 1sxsB1 THR 26 HA 0.04 0.31 1.02 -0.75 4.39 5.00 1sxsB1 THR 26 HB 0.03 -0.02 -0.10 -0.04 4.32 4.20 1sxsB1 THR 26 HG23 0.02 -0.04 -0.16 -0.04 1.22 1.00 1sxsB1 VAL 27 H 0.06 0.69 0.35 -0.55 8.24 8.80 1sxsB1 VAL 27 HA 0.09 0.18 0.97 -0.75 4.13 4.62 1sxsB1 VAL 27 HB 0.12 -0.02 0.02 -0.04 2.12 2.20 1sxsB1 VAL 27 HG13 0.23 -0.02 -0.36 -0.04 0.97 0.78 1sxsB1 VAL 27 HG23 0.09 0.01 -0.35 -0.04 0.95 0.67 1sxsB1 VAL 28 H 0.08 0.73 0.31 -0.55 8.24 8.81 1sxsB1 VAL 28 HA 0.04 0.20 1.04 -0.75 4.13 4.66 1sxsB1 VAL 28 HB 0.04 -0.03 0.19 -0.04 2.12 2.29 1sxsB1 VAL 28 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 1sxsB1 VAL 28 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 1sxsB1 VAL 29 H 0.02 0.63 0.25 -0.55 8.24 8.58 1sxsB1 VAL 29 HA -0.21 0.33 0.92 -0.75 4.13 4.41 1sxsB1 VAL 29 HB 0.01 -0.12 0.12 -0.04 2.12 2.09 1sxsB1 VAL 29 HG13 -0.25 0.01 -0.17 -0.04 0.97 0.52 1sxsB1 VAL 29 HG23 0.10 0.01 -0.19 -0.04 0.95 0.82 1sxsB1 THR 30 H -0.12 0.56 0.32 -0.55 8.28 8.50 1sxsB1 THR 30 HA -0.05 0.41 0.73 -0.75 4.39 4.73 1sxsB1 THR 30 HB -0.01 -0.06 0.24 -0.04 4.32 4.44 1sxsB1 THR 30 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 1sxsB1 GLY 31 H -0.01 0.26 0.33 -0.55 8.43 8.47 1sxsB1 GLY 31 HA2 0.07 -0.02 0.46 -0.51 4.01 4.02 1sxsB1 GLY 31 HA3 0.02 0.30 1.22 -0.51 4.01 5.04 1sxsB1 SER 32 H 0.00 0.38 0.38 -0.55 8.46 8.68 1sxsB1 SER 32 HA -0.05 0.25 1.05 -0.75 4.49 4.98 1sxsB1 SER 32 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 1sxsB1 SER 32 HB3 -0.02 -0.03 -0.06 -0.04 3.93 3.78 1sxsB1 ILE 33 H -0.06 0.71 0.41 -0.55 8.25 8.75 1sxsB1 ILE 33 HA -0.03 0.18 0.90 -0.75 4.18 4.48 1sxsB1 ILE 33 HB -0.09 -0.08 0.06 -0.04 1.89 1.74 1sxsB1 ILE 33 HG12 -0.01 0.01 -0.20 -0.04 1.49 1.25 1sxsB1 ILE 33 HG13 -0.09 -0.10 -0.65 -0.04 1.21 0.33 1sxsB1 ILE 33 HG23 -0.06 0.03 -0.12 -0.04 0.93 0.74 1sxsB1 ILE 33 HD13 -0.15 -0.01 -0.22 -0.04 0.88 0.46 1sxsB1 THR 34 H -0.03 0.70 0.39 -0.55 8.28 8.80 1sxsB1 THR 34 HA -0.03 0.27 0.97 -0.75 4.39 4.84 1sxsB1 THR 34 HB -0.02 -0.05 0.13 -0.04 4.32 4.35 1sxsB1 THR 34 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.96 1sxsB1 GLY 35 H -0.02 0.16 0.13 -0.55 8.43 8.15 1sxsB1 GLY 35 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.77 1sxsB1 GLY 35 HA3 -0.02 0.18 0.27 -0.51 4.01 3.93 1sxsB1 LEU 36 H -0.05 0.43 -0.23 -0.55 8.37 7.98 1sxsB1 LEU 36 HA -0.12 0.07 0.59 -0.75 4.35 4.14 1sxsB1 LEU 36 HB2 -0.06 0.07 -0.16 -0.04 1.64 1.45 1sxsB1 LEU 36 HB3 -0.16 0.19 -0.23 -0.04 1.64 1.40 1sxsB1 LEU 36 HG -0.15 0.02 -0.30 -0.04 1.64 1.17 1sxsB1 LEU 36 HD13 -0.18 -0.02 -0.22 -0.04 0.93 0.47 1sxsB1 LEU 36 HD23 -0.58 0.01 -0.15 -0.04 0.89 0.13 1sxsB1 THR 37 H 0.08 0.12 0.09 -0.55 8.28 8.01 1sxsB1 THR 37 HA 0.06 0.00 0.44 -0.75 4.39 4.14 1sxsB1 THR 37 HB 0.07 0.00 0.07 -0.04 4.32 4.42 1sxsB1 THR 37 HG23 0.07 -0.02 0.06 -0.04 1.22 1.29 1sxsB1 GLU 38 H 0.05 0.03 0.10 -0.55 8.60 8.23 1sxsB1 GLU 38 HA 0.06 0.12 0.15 -0.75 4.29 3.86 1sxsB1 GLU 38 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.97 1sxsB1 GLU 38 HB3 0.02 -0.09 0.00 -0.04 1.99 1.88 1sxsB1 GLU 38 HG2 0.00 0.01 -0.33 -0.04 2.34 1.98 1sxsB1 GLU 38 HG3 0.01 0.12 -0.11 -0.04 2.34 2.32 1sxsB1 GLY 39 H 0.02 0.70 0.27 -0.55 8.43 8.88 1sxsB1 GLY 39 HA2 -0.04 -0.08 0.31 -0.51 4.01 3.70 1sxsB1 GLY 39 HA3 -0.09 0.26 0.98 -0.51 4.01 4.64 1sxsB1 ASP 40 H -0.13 0.09 0.15 -0.55 8.40 7.96 1sxsB1 ASP 40 HA -0.04 0.31 0.86 -0.75 4.63 5.01 1sxsB1 ASP 40 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.69 1sxsB1 ASP 40 HB3 -0.03 -0.05 -0.05 -0.04 2.70 2.53 1sxsB1 HIS 41 H 0.09 0.81 0.37 -0.55 8.41 9.13 1sxsB1 HIS 41 HA 0.06 0.21 0.43 -0.75 4.63 4.57 1sxsB1 HIS 41 HB2 0.02 -0.18 0.00 -0.04 3.26 3.06 1sxsB1 HIS 41 HB3 0.07 0.34 0.03 -0.04 3.20 3.61 1sxsB1 HIS 41 HD2 -0.01 -0.10 -0.26 -0.04 6.97 6.56 1sxsB1 HIS 41 HE1 0.02 -0.16 0.03 -0.04 7.75 7.59 1sxsB1 GLY 42 H 0.16 0.68 0.11 -0.55 8.43 8.83 1sxsB1 GLY 42 HA2 0.03 0.12 0.59 -0.51 4.01 4.23 1sxsB1 GLY 42 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 1sxsB1 PHE 43 H -0.14 0.61 0.21 -0.55 8.34 8.48 1sxsB1 PHE 43 HA -0.07 0.24 0.82 -0.75 4.62 4.85 1sxsB1 PHE 43 HB2 -0.02 0.00 -0.13 -0.04 3.15 2.96 1sxsB1 PHE 43 HB3 -0.03 0.01 -0.13 -0.04 3.06 2.88 1sxsB1 PHE 43 HD2 -0.00 0.04 -0.09 -0.04 7.28 7.19 1sxsB1 PHE 43 HE2 -0.02 -0.03 -0.22 -0.04 7.38 7.06 1sxsB1 PHE 43 HZ -0.06 -0.02 -0.23 -0.04 7.32 6.96 1sxsB1 HIS 44 H -0.10 0.57 0.20 -0.55 8.41 8.54 1sxsB1 HIS 44 HA -0.12 0.25 1.13 -0.75 4.63 5.13 1sxsB1 HIS 44 HB2 0.05 -0.03 -0.18 -0.04 3.26 3.06 1sxsB1 HIS 44 HB3 -0.53 0.06 -0.11 -0.04 3.20 2.58 1sxsB1 HIS 44 HD2 -0.03 -0.09 0.01 -0.04 6.97 6.82 1sxsB1 HIS 44 HE1 -0.20 0.01 -0.03 -0.04 7.75 7.49 1sxsB1 VAL 45 H 0.02 0.49 0.28 -0.55 8.24 8.49 1sxsB1 VAL 45 HA 0.04 0.22 0.78 -0.75 4.13 4.42 1sxsB1 VAL 45 HB 0.12 -0.15 0.22 -0.04 2.12 2.27 1sxsB1 VAL 45 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.83 1sxsB1 VAL 45 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 1sxsB1 HIS 46 H 0.26 0.66 0.28 -0.55 8.41 9.07 1sxsB1 HIS 46 HA 0.12 0.00 0.90 -0.75 4.63 4.90 1sxsB1 HIS 46 HB2 0.05 -0.04 0.03 -0.04 3.26 3.26 1sxsB1 HIS 46 HB3 0.05 0.25 -0.18 -0.04 3.20 3.28 1sxsB1 HIS 46 HD2 0.16 0.05 -0.43 -0.04 6.97 6.70 1sxsB1 HIS 46 HE1 0.31 -0.09 -0.11 -0.04 7.75 7.81 1sxsB1 GLN 47 H -0.03 0.69 0.09 -0.55 8.47 8.68 1sxsB1 GLN 47 HA -0.21 -0.02 0.29 -0.75 4.36 3.66 1sxsB1 GLN 47 HB2 -0.23 0.05 -0.06 -0.04 2.15 1.87 1sxsB1 GLN 47 HB3 -0.87 -0.00 0.07 -0.04 2.02 1.18 1sxsB1 GLN 47 HG2 -0.78 0.02 -0.18 -0.04 2.40 1.41 1sxsB1 GLN 47 HG3 -0.09 -0.08 0.01 -0.04 2.39 2.19 1sxsB1 GLN 47 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1sxsB1 GLN 47 HE22 -0.11 0.01 -0.04 -0.04 7.69 7.51 1sxsB1 PHE 48 H -0.09 0.69 0.10 -0.55 8.34 8.49 1sxsB1 PHE 48 HA -0.04 0.24 1.06 -0.75 4.62 5.13 1sxsB1 PHE 48 HB2 0.01 0.12 0.04 -0.04 3.15 3.28 1sxsB1 PHE 48 HB3 -0.01 -0.08 -0.01 -0.04 3.06 2.91 1sxsB1 PHE 48 HD2 0.01 0.05 -0.15 -0.04 7.28 7.15 1sxsB1 PHE 48 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.30 1sxsB1 PHE 48 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 1sxsB1 GLY 49 H 0.11 0.24 0.12 -0.55 8.43 8.36 1sxsB1 GLY 49 HA2 0.02 0.08 0.32 -0.51 4.01 3.92 1sxsB1 GLY 49 HA3 0.00 0.25 0.23 -0.51 4.01 3.98 1sxsB1 ASP 50 H 0.11 0.36 -0.84 -0.55 8.40 7.48 1sxsB1 ASP 50 HA 0.01 0.07 0.72 -0.75 4.63 4.68 1sxsB1 ASP 50 HB2 -0.00 0.01 -0.08 -0.04 2.71 2.59 1sxsB1 ASP 50 HB3 0.04 0.30 -0.02 -0.04 2.70 2.97 1sxsB1 ASN 51 H -0.00 0.23 0.02 -0.55 8.53 8.23 1sxsB1 ASN 51 HA -0.00 0.38 0.59 -0.75 4.76 4.98 1sxsB1 ASN 51 HB2 -0.01 0.03 -0.19 -0.04 2.88 2.67 1sxsB1 ASN 51 HB3 -0.01 0.01 -0.00 -0.04 2.79 2.75 1sxsB1 ASN 51 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1sxsB1 ASN 51 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 1sxsB1 THR 52 H -0.01 0.08 -0.33 -0.55 8.28 7.48 1sxsB1 THR 52 HA -0.01 0.11 0.36 -0.75 4.39 4.09 1sxsB1 THR 52 HB -0.02 0.03 0.06 -0.04 4.32 4.36 1sxsB1 THR 52 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 1sxsB1 GLN 53 H -0.01 0.13 -0.44 -0.55 8.47 7.60 1sxsB1 GLN 53 HA -0.01 0.24 0.83 -0.75 4.36 4.67 1sxsB1 GLN 53 HB2 -0.00 -0.11 0.05 -0.04 2.15 2.04 1sxsB1 GLN 53 HB3 -0.00 0.00 0.14 -0.04 2.02 2.12 1sxsB1 GLN 53 HG2 -0.01 0.11 -0.15 -0.04 2.40 2.31 1sxsB1 GLN 53 HG3 -0.01 -0.05 -0.19 -0.04 2.39 2.10 1sxsB1 GLN 53 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1sxsB1 GLN 53 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 1sxsB1 GLY 54 H -0.01 0.40 -0.33 -0.55 8.43 7.94 1sxsB1 GLY 54 HA2 -0.01 0.16 0.27 -0.51 4.01 3.92 1sxsB1 GLY 54 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 1sxsB1 CYS 55 H -0.03 0.16 0.17 -0.55 8.50 8.25 1sxsB1 CYS 55 HA -0.05 0.15 0.32 -0.75 4.58 4.25 1sxsB1 CYS 55 HB2 -0.07 0.01 0.03 -0.04 2.97 2.90 1sxsB1 CYS 55 HB3 -0.13 0.04 0.01 -0.04 2.97 2.86 1sxsB1 THR 56 H -0.01 0.16 -0.14 -0.55 8.28 7.74 1sxsB1 THR 56 HA 0.01 0.04 0.35 -0.75 4.39 4.04 1sxsB1 THR 56 HB 0.00 0.39 0.17 -0.04 4.32 4.84 1sxsB1 THR 56 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 1sxsB1 SER 57 H 0.01 0.24 -0.34 -0.55 8.46 7.82 1sxsB1 SER 57 HA 0.04 0.07 0.36 -0.75 4.49 4.20 1sxsB1 SER 57 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 1sxsB1 SER 57 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 1sxsB1 ALA 58 H 0.04 0.30 -0.73 -0.55 8.40 7.46 1sxsB1 ALA 58 HA 0.15 0.07 0.44 -0.75 4.34 4.25 1sxsB1 ALA 58 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 1sxsB1 GLY 59 H 0.17 0.25 -0.31 -0.55 8.43 7.99 1sxsB1 GLY 59 HA2 0.20 -0.01 0.29 -0.51 4.01 3.97 1sxsB1 GLY 59 HA3 0.29 0.03 0.50 -0.51 4.01 4.32 1sxsB1 PRO 60 HA -0.02 0.08 0.47 -0.51 4.44 4.46 1sxsB1 PRO 60 HB2 -0.17 0.05 0.14 -0.04 2.28 2.26 1sxsB1 PRO 60 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.99 1sxsB1 PRO 60 HG2 -0.10 0.13 -0.05 -0.04 2.03 1.96 1sxsB1 PRO 60 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1sxsB1 PRO 60 HD2 0.00 0.11 0.23 -0.04 3.68 3.98 1sxsB1 PRO 60 HD3 0.11 0.09 0.17 -0.04 3.65 3.98 1sxsB1 HIS 61 H -0.46 0.08 0.12 -0.55 8.41 7.60 1sxsB1 HIS 61 HA -0.48 0.17 0.55 -0.75 4.63 4.12 1sxsB1 HIS 61 HB2 -0.45 -0.02 0.01 -0.04 3.26 2.75 1sxsB1 HIS 61 HB3 -0.16 -0.01 -0.06 -0.04 3.20 2.93 1sxsB1 HIS 61 HD2 -1.36 0.05 -0.20 -0.04 6.97 5.42 1sxsB1 HIS 61 HE1 -0.77 0.01 0.01 -0.04 7.75 6.96 1sxsB1 PHE 62 H 0.10 0.80 0.24 -0.55 8.34 8.93 1sxsB1 PHE 62 HA -0.14 0.04 0.40 -0.75 4.62 4.18 1sxsB1 PHE 62 HB2 -0.07 0.17 -0.32 -0.04 3.15 2.89 1sxsB1 PHE 62 HB3 -0.04 -0.11 0.08 -0.04 3.06 2.95 1sxsB1 PHE 62 HD2 -0.05 -0.05 -0.08 -0.04 7.28 7.05 1sxsB1 PHE 62 HE2 0.03 0.06 -0.14 -0.04 7.38 7.28 1sxsB1 PHE 62 HZ 0.05 0.17 0.05 -0.04 7.32 7.55 1sxsB1 ASN 63 H -0.10 0.25 0.03 -0.55 8.53 8.16 1sxsB1 ASN 63 HA -0.21 -0.12 0.84 -0.75 4.76 4.52 1sxsB1 ASN 63 HB2 -0.46 0.08 -0.23 -0.04 2.88 2.23 1sxsB1 ASN 63 HB3 -0.18 0.07 0.17 -0.04 2.79 2.81 1sxsB1 ASN 63 HD21 0.10 0.36 -0.09 -0.04 7.03 7.37 1sxsB1 ASN 63 HD22 -0.12 0.00 0.01 -0.04 7.74 7.59 1sxsB1 PRO 64 HA -0.06 0.13 0.54 -0.51 4.44 4.54 1sxsB1 PRO 64 HB2 0.04 0.04 -0.01 -0.04 2.28 2.31 1sxsB1 PRO 64 HB3 -0.06 0.12 0.10 -0.04 2.02 2.13 1sxsB1 PRO 64 HG2 -0.07 0.03 0.05 -0.04 2.03 1.99 1sxsB1 PRO 64 HG3 -0.48 0.15 0.01 -0.04 2.03 1.68 1sxsB1 PRO 64 HD2 -0.52 -0.04 0.11 -0.04 3.68 3.19 1sxsB1 PRO 64 HD3 -1.62 0.14 -0.20 -0.04 3.65 1.94 1sxsB1 LEU 65 H -0.09 0.05 -0.21 -0.55 8.37 7.58 1sxsB1 LEU 65 HA 0.01 0.19 0.55 -0.75 4.35 4.35 1sxsB1 LEU 65 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.56 1sxsB1 LEU 65 HB3 -0.01 0.04 0.12 -0.04 1.64 1.75 1sxsB1 LEU 65 HG 0.01 -0.09 -0.01 -0.04 1.64 1.50 1sxsB1 LEU 65 HD13 -0.12 0.03 0.01 -0.04 0.93 0.80 1sxsB1 LEU 65 HD23 0.14 0.02 -0.08 -0.04 0.89 0.93 1sxsB1 SER 66 H -0.03 0.32 -0.51 -0.55 8.46 7.69 1sxsB1 SER 66 HA 0.00 0.06 0.29 -0.75 4.49 4.09 1sxsB1 SER 66 HB2 0.00 0.09 -0.10 -0.04 3.95 3.90 1sxsB1 SER 66 HB3 0.01 -0.05 0.19 -0.04 3.93 4.04 1sxsB1 LYS 67 H 0.05 -0.08 -0.31 -0.55 8.42 7.53 1sxsB1 LYS 67 HA 0.01 0.16 0.67 -0.75 4.32 4.40 1sxsB1 LYS 67 HB2 0.00 0.11 -0.12 -0.04 1.87 1.82 1sxsB1 LYS 67 HB3 -0.04 -0.14 0.09 -0.04 1.79 1.65 1sxsB1 LYS 67 HG2 -0.02 0.03 -0.07 -0.04 1.46 1.36 1sxsB1 LYS 67 HG3 -0.02 -0.04 -0.23 -0.04 1.46 1.13 1sxsB1 LYS 67 HD2 -0.06 0.08 0.09 -0.04 1.69 1.77 1sxsB1 LYS 67 HD3 -0.05 -0.07 0.17 -0.04 1.68 1.70 1sxsB1 LYS 67 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 1sxsB1 LYS 67 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1sxsB1 LYS 68 H -0.06 0.07 0.02 -0.55 8.42 7.89 1sxsB1 LYS 68 HA 0.01 0.21 0.84 -0.75 4.32 4.62 1sxsB1 LYS 68 HB2 -0.07 -0.01 0.01 -0.04 1.87 1.76 1sxsB1 LYS 68 HB3 -0.04 0.06 0.15 -0.04 1.79 1.92 1sxsB1 LYS 68 HG2 0.01 0.08 -0.14 -0.04 1.46 1.36 1sxsB1 LYS 68 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1sxsB1 LYS 68 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 1sxsB1 LYS 68 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1sxsB1 LYS 68 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1sxsB1 LYS 68 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 1sxsB1 HIS 69 H -0.12 0.68 0.22 -0.55 8.41 8.65 1sxsB1 HIS 69 HA -0.96 -0.12 0.36 -0.75 4.63 3.16 1sxsB1 HIS 69 HB2 -0.07 0.21 -0.28 -0.04 3.26 3.09 1sxsB1 HIS 69 HB3 -0.11 -0.08 -0.27 -0.04 3.20 2.69 1sxsB1 HIS 69 HD2 -0.03 -0.03 -0.22 -0.04 6.97 6.64 1sxsB1 HIS 69 HE1 -0.12 -0.02 -0.09 -0.04 7.75 7.48 1sxsB1 GLY 70 H -0.58 -0.03 0.21 -0.55 8.43 7.47 1sxsB1 GLY 70 HA2 -0.26 0.31 0.77 -0.51 4.01 4.33 1sxsB1 GLY 70 HA3 -0.23 0.22 0.50 -0.51 4.01 3.98 1sxsB1 GLY 71 H -0.13 0.14 0.21 -0.55 8.43 8.10 1sxsB1 GLY 71 HA2 -0.08 0.09 0.71 -0.51 4.01 4.23 1sxsB1 GLY 71 HA3 -0.06 0.01 0.33 -0.51 4.01 3.79 1sxsB1 PRO 72 HA -0.02 0.27 0.46 -0.51 4.44 4.64 1sxsB1 PRO 72 HB2 0.01 0.05 0.03 -0.04 2.28 2.32 1sxsB1 PRO 72 HB3 0.03 0.08 0.16 -0.04 2.02 2.25 1sxsB1 PRO 72 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1sxsB1 PRO 72 HG3 0.04 0.15 -0.11 -0.04 2.03 2.07 1sxsB1 PRO 72 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 1sxsB1 PRO 72 HD3 0.03 0.05 -0.01 -0.04 3.65 3.67 1sxsB1 LYS 73 H -0.02 0.01 -0.16 -0.55 8.42 7.69 1sxsB1 LYS 73 HA -0.02 0.20 0.60 -0.75 4.32 4.35 1sxsB1 LYS 73 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.78 1sxsB1 LYS 73 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 1sxsB1 LYS 73 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1sxsB1 LYS 73 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1sxsB1 LYS 73 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1sxsB1 LYS 73 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1sxsB1 LYS 73 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1sxsB1 LYS 73 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1sxsB1 ASP 74 H -0.05 0.23 -0.41 -0.55 8.40 7.62 1sxsB1 ASP 74 HA -0.04 0.05 0.50 -0.75 4.63 4.39 1sxsB1 ASP 74 HB2 -0.09 0.15 -0.04 -0.04 2.71 2.69 1sxsB1 ASP 74 HB3 -0.07 -0.09 0.08 -0.04 2.70 2.59 1sxsB1 GLU 75 H -0.05 0.02 0.14 -0.55 8.60 8.17 1sxsB1 GLU 75 HA -0.05 0.21 0.64 -0.75 4.29 4.34 1sxsB1 GLU 76 H -0.06 -0.03 0.01 -0.55 8.60 7.98 1sxsB1 GLU 76 HA -0.06 0.16 0.75 -0.75 4.29 4.38 1sxsB1 GLU 76 HB2 -0.05 -0.02 0.10 -0.04 2.09 2.08 1sxsB1 GLU 76 HB3 -0.06 -0.02 0.21 -0.04 1.99 2.08 1sxsB1 GLU 76 HG2 -0.05 0.00 0.04 -0.04 2.34 2.29 1sxsB1 GLU 76 HG3 -0.08 0.06 -0.08 -0.04 2.34 2.20 1sxsB1 ARG 77 H -0.09 0.46 0.01 -0.55 8.46 8.28 1sxsB1 ARG 77 HA -0.25 0.13 0.37 -0.75 4.34 3.84 1sxsB1 ARG 77 HB2 -0.15 -0.08 -0.04 -0.04 1.90 1.59 1sxsB1 ARG 77 HB3 -0.14 0.01 -0.16 -0.04 1.80 1.47 1sxsB1 ARG 77 HG2 -0.09 -0.02 -0.41 -0.04 1.67 1.11 1sxsB1 ARG 77 HG3 -0.09 -0.02 -0.52 -0.04 1.67 1.00 1sxsB1 ARG 77 HD2 -0.07 0.08 -0.04 -0.04 3.22 3.15 1sxsB1 ARG 77 HD3 -0.07 0.09 -0.03 -0.04 3.22 3.17 1sxsB1 HIS 78 H -0.19 -0.03 0.05 -0.55 8.41 7.70 1sxsB1 HIS 78 HA -0.09 0.01 0.51 -0.75 4.63 4.30 1sxsB1 HIS 78 HB2 -0.01 -0.09 -0.00 -0.04 3.26 3.11 1sxsB1 HIS 78 HB3 -0.03 0.17 -0.08 -0.04 3.20 3.21 1sxsB1 HIS 78 HD2 0.39 -0.05 -0.05 -0.04 6.97 7.22 1sxsB1 HIS 78 HE1 -0.01 0.12 0.00 -0.04 7.75 7.82 1sxsB1 VAL 79 H -0.16 0.07 0.23 -0.55 8.24 7.84 1sxsB1 VAL 79 HA -0.14 0.10 0.42 -0.75 4.13 3.76 1sxsB1 VAL 79 HB -0.54 0.02 0.05 -0.04 2.12 1.61 1sxsB1 VAL 79 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.71 1sxsB1 VAL 79 HG23 -0.38 -0.02 0.03 -0.04 0.95 0.55 1sxsB1 GLY 80 H 0.00 0.52 -0.08 -0.55 8.43 8.33 1sxsB1 GLY 80 HA2 0.09 0.10 0.37 -0.51 4.01 4.06 1sxsB1 GLY 80 HA3 0.08 0.12 0.44 -0.51 4.01 4.14 1sxsB1 ASP 81 H 0.02 0.47 -0.63 -0.55 8.40 7.71 1sxsB1 ASP 81 HA 0.06 0.02 0.54 -0.75 4.63 4.49 1sxsB1 ASP 81 HB2 -0.07 0.21 0.05 -0.04 2.71 2.86 1sxsB1 ASP 81 HB3 -0.12 0.05 -0.07 -0.04 2.70 2.52 1sxsB1 LEU 82 H 0.19 0.41 0.35 -0.55 8.37 8.77 1sxsB1 LEU 82 HA 0.08 0.17 0.87 -0.75 4.35 4.72 1sxsB1 LEU 82 HB2 0.14 0.26 0.07 -0.04 1.64 2.08 1sxsB1 LEU 82 HB3 0.22 -0.08 0.14 -0.04 1.64 1.87 1sxsB1 LEU 82 HG 0.06 0.07 -0.22 -0.04 1.64 1.50 1sxsB1 LEU 82 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.80 1sxsB1 LEU 82 HD23 0.08 0.02 -0.13 -0.04 0.89 0.83 1sxsB1 GLY 83 H 0.15 0.03 -0.20 -0.55 8.43 7.86 1sxsB1 GLY 83 HA2 0.12 -0.04 0.35 -0.51 4.01 3.93 1sxsB1 GLY 83 HA3 0.08 0.04 0.50 -0.51 4.01 4.12 1sxsB1 ASN 84 H 0.06 0.21 0.31 -0.55 8.53 8.56 1sxsB1 ASN 84 HA 0.08 0.29 1.19 -0.75 4.76 5.57 1sxsB1 ASN 84 HB2 0.02 -0.04 0.03 -0.04 2.88 2.86 1sxsB1 ASN 84 HB3 0.02 0.07 -0.06 -0.04 2.79 2.78 1sxsB1 ASN 84 HD21 0.06 0.42 0.02 -0.04 7.03 7.49 1sxsB1 ASN 84 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.67 1sxsB1 VAL 85 H 0.03 0.74 0.33 -0.55 8.24 8.79 1sxsB1 VAL 85 HA -0.11 0.23 0.97 -0.75 4.13 4.47 1sxsB1 VAL 85 HB -0.19 -0.06 -0.05 -0.04 2.12 1.77 1sxsB1 VAL 85 HG13 -0.70 0.01 -0.16 -0.04 0.97 0.07 1sxsB1 VAL 85 HG23 -0.11 0.03 -0.15 -0.04 0.95 0.68 1sxsB1 THR 86 H -0.05 0.19 0.08 -0.55 8.28 7.95 1sxsB1 THR 86 HA 0.04 0.42 1.04 -0.75 4.39 5.14 1sxsB1 THR 86 HB -0.01 -0.03 0.08 -0.04 4.32 4.31 1sxsB1 THR 86 HG23 -0.01 -0.00 -0.27 -0.04 1.22 0.89 1sxsB1 ALA 87 H 0.15 0.93 0.21 -0.55 8.40 9.15 1sxsB1 ALA 87 HA 0.02 0.03 0.03 -0.75 4.34 3.67 1sxsB1 ALA 87 HB3 0.10 0.01 -0.29 -0.04 1.41 1.20 1sxsB1 ASP 88 H 0.00 0.37 0.13 -0.55 8.40 8.36 1sxsB1 ASP 88 HA 0.01 0.17 0.62 -0.75 4.63 4.66 1sxsB1 ASP 88 HB2 -0.00 -0.07 0.25 -0.04 2.71 2.85 1sxsB1 ASP 88 HB3 -0.00 0.17 0.20 -0.04 2.70 3.02 1sxsB1 LYS 89 H 0.00 0.17 0.18 -0.55 8.42 8.22 1sxsB1 LYS 89 HA 0.01 0.14 0.44 -0.75 4.32 4.17 1sxsB1 LYS 89 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 1sxsB1 LYS 89 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 1sxsB1 ASN 90 H 0.00 0.01 -0.15 -0.55 8.53 7.84 1sxsB1 ASN 90 HA 0.00 0.18 0.48 -0.75 4.76 4.67 1sxsB1 ASN 90 HB2 -0.00 -0.06 0.05 -0.04 2.88 2.83 1sxsB1 ASN 90 HB3 -0.00 0.06 0.13 -0.04 2.79 2.94 1sxsB1 ASN 90 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 1sxsB1 ASN 90 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1sxsB1 GLY 91 H 0.01 0.30 -0.68 -0.55 8.43 7.51 1sxsB1 GLY 91 HA2 0.02 0.36 0.11 -0.51 4.01 3.99 1sxsB1 GLY 91 HA3 0.00 0.05 0.49 -0.51 4.01 4.04 1sxsB1 VAL 92 H -0.00 -0.07 -0.17 -0.55 8.24 7.44 1sxsB1 VAL 92 HA -0.02 0.41 1.16 -0.75 4.13 4.93 1sxsB1 VAL 92 HB -0.01 -0.12 0.08 -0.04 2.12 2.02 1sxsB1 VAL 92 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 1sxsB1 VAL 92 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 1sxsB1 ALA 93 H -0.05 0.85 0.37 -0.55 8.40 9.03 1sxsB1 ALA 93 HA -0.04 0.33 0.90 -0.75 4.34 4.79 1sxsB1 ALA 93 HB3 -0.07 -0.03 -0.21 -0.04 1.41 1.05 1sxsB1 ILE 94 H -0.05 0.24 0.19 -0.55 8.25 8.08 1sxsB1 ILE 94 HA -0.05 0.16 1.00 -0.75 4.18 4.53 1sxsB1 ILE 94 HB -0.04 -0.03 0.22 -0.04 1.89 2.00 1sxsB1 ILE 94 HG12 -0.03 -0.04 -0.07 -0.04 1.49 1.31 1sxsB1 ILE 94 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.16 1sxsB1 ILE 94 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1sxsB1 ILE 94 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 1sxsB1 VAL 95 H -0.09 0.74 0.20 -0.55 8.24 8.54 1sxsB1 VAL 95 HA -0.16 0.10 0.76 -0.75 4.13 4.08 1sxsB1 VAL 95 HB -0.12 -0.02 -0.35 -0.04 2.12 1.58 1sxsB1 VAL 95 HG13 -0.14 0.03 -0.29 -0.04 0.97 0.52 1sxsB1 VAL 95 HG23 -0.39 -0.00 -0.33 -0.04 0.95 0.19 1sxsB1 ASP 96 H -0.07 0.19 -0.05 -0.55 8.40 7.93 1sxsB1 ASP 96 HA -0.03 0.27 0.71 -0.75 4.63 4.83 1sxsB1 ASP 96 HB2 -0.03 0.03 -0.04 -0.04 2.71 2.63 1sxsB1 ASP 96 HB3 -0.03 -0.04 0.16 -0.04 2.70 2.75 1sxsB1 ILE 97 H -0.01 0.68 0.31 -0.55 8.25 8.68 1sxsB1 ILE 97 HA 0.01 0.15 0.87 -0.75 4.18 4.47 1sxsB1 ILE 97 HB 0.06 -0.05 0.09 -0.04 1.89 1.95 1sxsB1 ILE 97 HG12 0.03 0.08 0.02 -0.04 1.49 1.58 1sxsB1 ILE 97 HG13 -0.01 -0.22 -0.31 -0.04 1.21 0.63 1sxsB1 ILE 97 HG23 0.07 0.01 -0.11 -0.04 0.93 0.87 1sxsB1 ILE 97 HD13 0.16 0.02 -0.05 -0.04 0.88 0.97 1sxsB1 VAL 98 H 0.02 0.29 0.16 -0.55 8.24 8.16 1sxsB1 VAL 98 HA 0.04 0.21 0.92 -0.75 4.13 4.55 1sxsB1 VAL 98 HB 0.02 -0.02 0.17 -0.04 2.12 2.24 1sxsB1 VAL 98 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 1sxsB1 VAL 98 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.80 1sxsB1 ASP 99 H 0.06 0.75 0.34 -0.55 8.40 9.00 1sxsB1 ASP 99 HA 0.03 0.27 0.98 -0.75 4.63 5.16 1sxsB1 ASP 99 HB2 0.06 -0.01 -0.04 -0.04 2.71 2.69 1sxsB1 ASP 99 HB3 0.07 -0.02 0.12 -0.04 2.70 2.84 1sxsB1 PRO 100 HA 0.02 0.27 0.90 -0.51 4.44 5.11 1sxsB1 PRO 100 HB2 -0.01 0.04 0.07 -0.04 2.28 2.34 1sxsB1 PRO 100 HB3 0.01 -0.02 0.06 -0.04 2.02 2.02 1sxsB1 PRO 100 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 1sxsB1 PRO 100 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 1sxsB1 PRO 100 HD2 -0.01 0.09 0.28 -0.04 3.68 4.00 1sxsB1 PRO 100 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 1sxsB1 LEU 101 H -0.01 -0.00 0.01 -0.55 8.37 7.82 1sxsB1 LEU 101 HA -0.12 0.18 0.85 -0.75 4.35 4.51 1sxsB1 LEU 101 HB2 -0.07 0.01 0.14 -0.04 1.64 1.68 1sxsB1 LEU 101 HB3 -0.12 0.04 -0.03 -0.04 1.64 1.49 1sxsB1 LEU 101 HG -0.14 0.01 -0.01 -0.04 1.64 1.46 1sxsB1 LEU 101 HD13 -0.16 -0.01 -0.07 -0.04 0.93 0.65 1sxsB1 LEU 101 HD23 -0.44 -0.01 0.04 -0.04 0.89 0.44 1sxsB1 ILE 102 H 0.03 -0.04 -0.00 -0.55 8.25 7.68 1sxsB1 ILE 102 HA 0.11 0.11 0.41 -0.75 4.18 4.05 1sxsB1 ILE 102 HB 0.11 0.01 -0.07 -0.04 1.89 1.91 1sxsB1 ILE 102 HG12 0.09 -0.10 0.01 -0.04 1.49 1.45 1sxsB1 ILE 102 HG13 0.11 0.01 -0.25 -0.04 1.21 1.05 1sxsB1 ILE 102 HG23 0.11 0.01 -0.05 -0.04 0.93 0.95 1sxsB1 ILE 102 HD13 0.21 -0.00 -0.16 -0.04 0.88 0.89 1sxsB1 SER 103 H 0.15 0.43 0.17 -0.55 8.46 8.66 1sxsB1 SER 103 HA 0.09 0.18 0.65 -0.75 4.49 4.65 1sxsB1 SER 103 HB2 0.22 0.12 -0.28 -0.04 3.95 3.96 1sxsB1 SER 103 HB3 0.14 -0.06 -0.49 -0.04 3.93 3.48 1sxsB1 LEU 104 H 0.05 0.23 0.05 -0.55 8.37 8.15 1sxsB1 LEU 104 HA -0.03 0.05 0.75 -0.75 4.35 4.37 1sxsB1 LEU 104 HB2 0.03 0.11 0.04 -0.04 1.64 1.78 1sxsB1 LEU 104 HB3 -0.00 0.04 -0.04 -0.04 1.64 1.60 1sxsB1 LEU 104 HG 0.06 -0.01 -0.32 -0.04 1.64 1.33 1sxsB1 LEU 104 HD13 0.08 -0.01 -0.56 -0.04 0.93 0.39 1sxsB1 LEU 104 HD23 -0.10 0.01 -0.34 -0.04 0.89 0.42 1sxsB1 SER 105 H 0.04 0.16 -0.14 -0.55 8.46 7.97 1sxsB1 SER 105 HA -0.00 0.13 0.56 -0.75 4.49 4.43 1sxsB1 SER 105 HB2 0.00 -0.08 0.06 -0.04 3.95 3.89 1sxsB1 SER 105 HB3 0.01 0.25 -0.00 -0.04 3.93 4.14 1sxsB1 GLY 106 H -0.01 0.14 0.12 -0.55 8.43 8.14 1sxsB1 GLY 106 HA2 -0.03 0.04 0.34 -0.51 4.01 3.85 1sxsB1 GLY 106 HA3 -0.03 0.13 0.57 -0.51 4.01 4.16 1sxsB1 GLU 107 H -0.16 0.14 0.15 -0.55 8.60 8.18 1sxsB1 TYR 108 H -0.24 0.11 -0.21 -0.55 8.29 7.40 1sxsB1 TYR 108 HA 0.24 0.14 0.63 -0.75 4.56 4.81 1sxsB1 TYR 108 HB2 0.06 0.03 -0.05 -0.04 3.06 3.06 1sxsB1 TYR 108 HB3 0.08 0.01 0.15 -0.04 2.98 3.18 1sxsB1 TYR 108 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.06 1sxsB1 TYR 108 HE2 -0.05 -0.03 -0.03 -0.04 6.85 6.70 1sxsB1 SER 109 H 0.07 0.28 -0.92 -0.55 8.46 7.35 1sxsB1 SER 109 HA 0.06 0.08 0.13 -0.75 4.49 4.01 1sxsB1 SER 109 HB2 0.00 -0.12 -0.34 -0.04 3.95 3.45 1sxsB1 SER 109 HB3 -0.02 0.07 -0.06 -0.04 3.93 3.88 1sxsB1 ILE 110 H -0.04 0.49 0.23 -0.55 8.25 8.38 1sxsB1 ILE 110 HA -0.31 0.26 0.79 -0.75 4.18 4.16 1sxsB1 ILE 110 HB -0.17 -0.07 0.02 -0.04 1.89 1.62 1sxsB1 ILE 110 HG12 -0.05 0.21 -0.02 -0.04 1.49 1.58 1sxsB1 ILE 110 HG13 -0.25 -0.03 -0.27 -0.04 1.21 0.62 1sxsB1 ILE 110 HG23 0.10 0.02 -0.11 -0.04 0.93 0.91 1sxsB1 ILE 110 HD13 -0.28 -0.03 -0.21 -0.04 0.88 0.32 1sxsB1 ILE 111 H -0.11 0.03 -0.21 -0.55 8.25 7.41 1sxsB1 ILE 111 HA -0.16 0.04 0.36 -0.75 4.18 3.66 1sxsB1 ILE 111 HB -0.07 -0.01 0.02 -0.04 1.89 1.79 1sxsB1 ILE 111 HG12 -0.08 -0.03 0.01 -0.04 1.49 1.34 1sxsB1 ILE 111 HG13 -0.05 0.07 0.02 -0.04 1.21 1.21 1sxsB1 ILE 111 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1sxsB1 ILE 111 HD13 -0.11 -0.02 -0.19 -0.04 0.88 0.52 1sxsB1 GLY 112 H -0.10 0.80 0.38 -0.55 8.43 8.96 1sxsB1 GLY 112 HA2 -0.06 -0.05 0.38 -0.51 4.01 3.78 1sxsB1 GLY 112 HA3 -0.07 0.07 0.43 -0.51 4.01 3.93 1sxsB1 ARG 113 H -0.15 0.35 -0.22 -0.55 8.46 7.90 1sxsB1 ARG 113 HA -0.09 0.09 0.56 -0.75 4.34 4.15 1sxsB1 ARG 113 HB2 -0.22 -0.02 -0.02 -0.04 1.90 1.60 1sxsB1 ARG 113 HB3 -0.22 0.24 0.05 -0.04 1.80 1.83 1sxsB1 ARG 113 HG2 -0.27 0.01 -0.25 -0.04 1.67 1.11 1sxsB1 ARG 113 HG3 -0.31 0.01 -0.39 -0.04 1.67 0.93 1sxsB1 ARG 113 HD2 -1.03 -0.12 -0.04 -0.04 3.22 1.99 1sxsB1 ARG 113 HD3 -0.84 0.07 0.05 -0.04 3.22 2.46 1sxsB1 THR 114 H -0.03 0.41 -0.06 -0.55 8.28 8.05 1sxsB1 THR 114 HA -0.03 0.28 1.03 -0.75 4.39 4.92 1sxsB1 THR 114 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 1sxsB1 THR 114 HG23 -0.04 -0.02 -0.26 -0.04 1.22 0.85 1sxsB1 MET 115 H -0.01 0.41 0.24 -0.55 8.47 8.56 1sxsB1 MET 115 HA -0.06 0.12 0.60 -0.75 4.52 4.44 1sxsB1 MET 115 HB2 0.06 0.01 0.05 -0.04 2.15 2.23 1sxsB1 MET 115 HB3 0.01 -0.09 -0.05 -0.04 2.03 1.87 1sxsB1 MET 115 HG2 0.16 -0.05 -0.18 -0.04 2.63 2.52 1sxsB1 MET 115 HG3 -0.19 0.01 -0.24 -0.04 2.56 2.11 1sxsB1 MET 115 HE3 -1.21 0.01 -0.33 -0.04 2.10 0.53 1sxsB1 VAL 116 H -0.01 0.84 0.32 -0.55 8.24 8.84 1sxsB1 VAL 116 HA -0.10 0.25 1.01 -0.75 4.13 4.53 1sxsB1 VAL 116 HB 0.00 -0.02 0.06 -0.04 2.12 2.13 1sxsB1 VAL 116 HG13 -0.47 -0.01 -0.15 -0.04 0.97 0.31 1sxsB1 VAL 116 HG23 -0.40 0.00 -0.14 -0.04 0.95 0.37 1sxsB1 VAL 117 H -0.07 0.50 0.21 -0.55 8.24 8.33 1sxsB1 VAL 117 HA 0.19 0.25 0.88 -0.75 4.13 4.70 1sxsB1 VAL 117 HB 0.20 -0.03 -0.07 -0.04 2.12 2.18 1sxsB1 VAL 117 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1sxsB1 VAL 117 HG23 0.05 0.04 -0.09 -0.04 0.95 0.91 1sxsB1 HIS 118 H 0.27 1.08 0.20 -0.55 8.41 9.41 1sxsB1 HIS 118 HA 0.08 0.13 1.38 -0.75 4.63 5.47 1sxsB1 HIS 118 HB2 0.12 -0.11 0.16 -0.04 3.26 3.40 1sxsB1 HIS 118 HB3 0.13 0.31 0.11 -0.04 3.20 3.69 1sxsB1 HIS 118 HD2 -0.04 0.06 -0.46 -0.04 6.97 6.48 1sxsB1 HIS 118 HE1 0.31 -0.06 -0.16 -0.04 7.75 7.80 1sxsB1 GLU 119 H 0.22 0.57 0.20 -0.55 8.60 9.04 1sxsB1 GLU 119 HA 0.18 -0.01 0.40 -0.75 4.29 4.10 1sxsB1 GLU 119 HB2 0.11 -0.06 0.13 -0.04 2.09 2.23 1sxsB1 GLU 119 HB3 0.13 -0.05 0.22 -0.04 1.99 2.25 1sxsB1 GLU 119 HG2 0.10 0.05 -0.11 -0.04 2.34 2.34 1sxsB1 GLU 119 HG3 0.08 -0.02 0.03 -0.04 2.34 2.40 1sxsB1 LYS 120 H 0.16 0.49 0.12 -0.55 8.42 8.63 1sxsB1 LYS 120 HA 0.01 0.21 0.79 -0.75 4.32 4.57 1sxsB1 LYS 120 HB2 0.05 0.06 -0.14 -0.04 1.87 1.80 1sxsB1 LYS 120 HB3 0.02 0.01 0.09 -0.04 1.79 1.86 1sxsB1 LYS 120 HG2 0.07 -0.11 -0.09 -0.04 1.46 1.29 1sxsB1 LYS 120 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 1sxsB1 LYS 120 HD2 0.02 0.05 -0.03 -0.04 1.69 1.70 1sxsB1 LYS 120 HD3 0.05 -0.01 -0.20 -0.04 1.68 1.49 1sxsB1 PRO 121 HA 0.01 -0.07 0.09 -0.51 4.44 3.96 1sxsB1 PRO 121 HB2 -0.00 0.00 -0.17 -0.04 2.28 2.07 1sxsB1 PRO 121 HB3 -0.03 -0.08 -0.07 -0.04 2.02 1.80 1sxsB1 PRO 121 HG2 -0.05 -0.04 0.06 -0.04 2.03 1.96 1sxsB1 PRO 121 HG3 -0.13 0.25 0.17 -0.04 2.03 2.28 1sxsB1 PRO 121 HD2 -0.01 0.04 0.15 -0.04 3.68 3.81 1sxsB1 PRO 121 HD3 -0.06 0.14 0.27 -0.04 3.65 3.96 1sxsB1 ASP 122 H 0.07 0.12 -0.05 -0.55 8.40 7.99 1sxsB1 ASP 122 HA 0.12 0.18 0.60 -0.75 4.63 4.77 1sxsB1 ASP 122 HB2 0.20 0.04 0.15 -0.04 2.71 3.06 1sxsB1 ASP 122 HB3 0.15 -0.02 0.04 -0.04 2.70 2.83 1sxsB1 ASP 123 H 0.08 0.82 0.30 -0.55 8.40 9.05 1sxsB1 ASP 123 HA 0.04 0.19 0.39 -0.75 4.63 4.50 1sxsB1 ASP 123 HB2 0.03 0.06 0.01 -0.04 2.71 2.76 1sxsB1 ASP 123 HB3 0.03 0.19 -0.00 -0.04 2.70 2.87 1sxsB1 LEU 124 H 0.18 0.09 -0.68 -0.55 8.37 7.42 1sxsB1 LEU 124 HA 0.07 0.11 -0.00 -0.75 4.35 3.77 1sxsB1 LEU 124 HB2 0.00 0.08 -0.01 -0.04 1.64 1.67 1sxsB1 LEU 124 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.47 1sxsB1 LEU 124 HG 0.05 0.13 -0.31 -0.04 1.64 1.46 1sxsB1 LEU 124 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1sxsB1 LEU 124 HD23 0.06 -0.04 -0.02 -0.04 0.89 0.85 1sxsB1 GLY 125 H 0.19 -0.09 -0.41 -0.55 8.43 7.57 1sxsB1 GLY 125 HA2 0.12 0.10 0.08 -0.51 4.01 3.80 1sxsB1 GLY 125 HA3 0.05 0.41 0.48 -0.51 4.01 4.44 1sxsB1 ARG 126 H 0.04 0.42 -0.42 -0.55 8.46 7.95 1sxsB1 ARG 126 HA 0.00 0.15 0.71 -0.75 4.34 4.45 1sxsB1 ARG 126 HB2 0.01 0.18 0.06 -0.04 1.90 2.11 1sxsB1 ARG 126 HB3 0.00 -0.04 0.17 -0.04 1.80 1.90 1sxsB1 GLY 127 H 0.02 0.03 -0.33 -0.55 8.43 7.60 1sxsB1 GLY 127 HA2 0.01 0.25 0.61 -0.51 4.01 4.37 1sxsB1 GLY 127 HA3 0.01 -0.10 0.19 -0.51 4.01 3.60 1sxsB1 GLY 128 H 0.01 0.11 -0.08 -0.55 8.43 7.92 1sxsB1 GLY 128 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 1sxsB1 GLY 128 HA3 0.00 0.16 0.35 -0.51 4.01 4.01 1sxsB1 ASN 129 H 0.00 0.23 -0.03 -0.55 8.53 8.19 1sxsB1 ASN 129 HA 0.00 0.21 0.45 -0.75 4.76 4.66 1sxsB1 ASN 129 HB2 -0.00 -0.13 0.11 -0.04 2.88 2.82 1sxsB1 ASN 129 HB3 0.00 0.26 0.05 -0.04 2.79 3.06 1sxsB1 ASN 129 HD21 0.00 0.02 -0.13 -0.04 7.03 6.87 1sxsB1 ASN 129 HD22 0.00 0.16 -0.13 -0.04 7.74 7.72 1sxsB1 GLU 130 H -0.00 0.24 0.11 -0.55 8.60 8.41 1sxsB1 GLU 130 HA -0.00 0.16 0.45 -0.75 4.29 4.15 1sxsB1 GLU 130 HB2 -0.00 0.07 0.16 -0.04 2.09 2.27 1sxsB1 GLU 130 HB3 -0.00 -0.04 0.14 -0.04 1.99 2.05 1sxsB1 GLU 130 HG2 -0.00 0.00 -0.08 -0.04 2.34 2.22 1sxsB1 GLU 130 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1sxsB1 GLU 131 H -0.01 0.15 -0.08 -0.55 8.60 8.12 1sxsB1 GLU 131 HA -0.03 0.11 0.24 -0.75 4.29 3.86 1sxsB1 GLU 131 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 1sxsB1 GLU 131 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.96 1sxsB1 GLU 131 HG2 -0.01 0.11 -0.01 -0.04 2.34 2.39 1sxsB1 GLU 131 HG3 -0.04 -0.13 -0.06 -0.04 2.34 2.07 1sxsB1 SER 132 H -0.01 0.18 -0.55 -0.55 8.46 7.54 1sxsB1 SER 132 HA -0.03 -0.15 0.29 -0.75 4.49 3.84 1sxsB1 SER 132 HB2 0.01 0.07 -0.05 -0.04 3.95 3.94 1sxsB1 SER 132 HB3 0.01 0.26 -0.01 -0.04 3.93 4.15 1sxsB1 THR 133 H -0.00 0.63 -0.17 -0.55 8.28 8.19 1sxsB1 THR 133 HA 0.05 0.22 0.65 -0.75 4.39 4.55 1sxsB1 THR 133 HB 0.00 0.02 0.20 -0.04 4.32 4.50 1sxsB1 THR 133 HG23 0.00 0.04 0.08 -0.04 1.22 1.30 1sxsB1 LYS 134 H -0.04 0.27 -0.32 -0.55 8.42 7.79 1sxsB1 LYS 134 HA 0.07 0.20 0.91 -0.75 4.32 4.75 1sxsB1 LYS 134 HB2 -0.05 -0.06 0.13 -0.04 1.87 1.85 1sxsB1 LYS 134 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 1sxsB1 LYS 134 HG2 0.01 0.09 -0.07 -0.04 1.46 1.46 1sxsB1 LYS 134 HG3 0.00 -0.02 -0.25 -0.04 1.46 1.15 1sxsB1 THR 135 H -0.18 0.47 0.25 -0.55 8.28 8.27 1sxsB1 THR 135 HA -0.52 0.33 1.03 -0.75 4.39 4.48 1sxsB1 THR 135 HB -0.20 0.07 0.05 -0.04 4.32 4.20 1sxsB1 THR 135 HG23 -0.19 0.02 -0.18 -0.04 1.22 0.84 1sxsB1 GLY 136 H -0.33 0.29 0.12 -0.55 8.43 7.96 1sxsB1 GLY 136 HA2 0.00 -0.02 0.38 -0.51 4.01 3.87 1sxsB1 GLY 136 HA3 -0.09 0.08 0.34 -0.51 4.01 3.84 1sxsB1 ASN 137 H -0.11 0.04 -0.39 -0.55 8.53 7.53 1sxsB1 ASN 137 HA -0.03 -0.04 0.15 -0.75 4.76 4.08 1sxsB1 ASN 137 HB2 0.00 0.12 -0.29 -0.04 2.88 2.67 1sxsB1 ASN 137 HB3 0.00 0.08 0.16 -0.04 2.79 2.99 1sxsB1 ASN 137 HD21 -0.01 -0.14 -0.15 -0.04 7.03 6.69 1sxsB1 ASN 137 HD22 0.00 0.03 -0.22 -0.04 7.74 7.51 1sxsB1 ALA 138 H -0.07 0.24 -0.35 -0.55 8.40 7.67 1sxsB1 ALA 138 HA 0.03 0.26 -0.01 -0.75 4.34 3.87 1sxsB1 ALA 138 HB3 -0.13 -0.01 0.01 -0.04 1.41 1.24 1sxsB1 GLY 139 H 0.03 -0.10 -0.54 -0.55 8.43 7.27 1sxsB1 GLY 139 HA2 0.08 -0.03 0.21 -0.51 4.01 3.76 1sxsB1 GLY 139 HA3 0.10 0.04 0.43 -0.51 4.01 4.06 1sxsB1 SER 140 H 0.11 0.07 0.17 -0.55 8.46 8.26 1sxsB1 SER 140 HA 0.11 0.03 0.26 -0.75 4.49 4.14 1sxsB1 SER 140 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 1sxsB1 SER 140 HB3 0.06 -0.02 0.14 -0.04 3.93 4.07 1sxsB1 ARG 141 H 0.01 0.09 0.12 -0.55 8.46 8.13 1sxsB1 ARG 141 HA -0.31 0.23 0.78 -0.75 4.34 4.30 1sxsB1 ARG 141 HB2 -0.08 -0.12 0.12 -0.04 1.90 1.78 1sxsB1 ARG 141 HB3 -0.21 0.07 -0.01 -0.04 1.80 1.61 1sxsB1 ARG 141 HG2 -0.19 0.10 -0.14 -0.04 1.67 1.40 1sxsB1 ARG 141 HG3 0.02 -0.12 -0.04 -0.04 1.67 1.49 1sxsB1 ARG 141 HD2 -0.06 -0.15 -0.27 -0.04 3.22 2.70 1sxsB1 ARG 141 HD3 -0.24 0.09 -0.10 -0.04 3.22 2.93 1sxsB1 LEU 142 H -0.09 0.74 0.31 -0.55 8.37 8.78 1sxsB1 LEU 142 HA -0.02 0.03 0.49 -0.75 4.35 4.09 1sxsB1 LEU 142 HB2 -0.05 0.09 -0.05 -0.04 1.64 1.58 1sxsB1 LEU 142 HB3 -0.04 -0.07 -0.15 -0.04 1.64 1.34 1sxsB1 LEU 142 HG 0.02 0.04 -0.37 -0.04 1.64 1.29 1sxsB1 LEU 142 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 1sxsB1 LEU 142 HD23 0.02 -0.04 -0.13 -0.04 0.89 0.70 1sxsB1 ALA 143 H -0.07 0.31 0.14 -0.55 8.40 8.23 1sxsB1 ALA 143 HA -0.03 0.21 0.24 -0.75 4.34 4.00 1sxsB1 ALA 143 HB3 -0.02 -0.00 -0.38 -0.04 1.41 0.97 1sxsB1 CYS 144 H -0.03 0.69 0.35 -0.55 8.50 8.97 1sxsB1 CYS 144 HA -0.03 0.29 0.59 -0.75 4.58 4.67 1sxsB1 CYS 144 HB2 -0.06 0.07 0.09 -0.04 2.97 3.03 1sxsB1 CYS 144 HB3 -0.10 -0.00 -0.01 -0.04 2.97 2.82 1sxsB1 GLY 145 H -0.01 0.49 0.29 -0.55 8.43 8.65 1sxsB1 GLY 145 HA2 -0.01 0.06 0.60 -0.51 4.01 4.15 1sxsB1 GLY 145 HA3 0.00 0.22 0.35 -0.51 4.01 4.07 1sxsB1 VAL 146 H -0.01 0.12 0.16 -0.55 8.24 7.96 1sxsB1 VAL 146 HA -0.03 0.25 0.57 -0.75 4.13 4.17 1sxsB1 VAL 146 HB -0.02 -0.06 0.07 -0.04 2.12 2.07 1sxsB1 VAL 146 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.80 1sxsB1 VAL 146 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1sxsB1 ILE 147 H -0.08 0.78 0.34 -0.55 8.25 8.74 1sxsB1 ILE 147 HA -0.06 0.16 0.72 -0.75 4.18 4.24 1sxsB1 ILE 147 HB -0.21 0.01 0.25 -0.04 1.89 1.90 1sxsB1 ILE 147 HG12 -0.17 -0.06 -0.15 -0.04 1.49 1.07 1sxsB1 ILE 147 HG13 -0.09 0.03 -0.02 -0.04 1.21 1.09 1sxsB1 ILE 147 HG23 -0.50 -0.02 -0.24 -0.04 0.93 0.12 1sxsB1 ILE 147 HD13 -0.24 0.00 -0.24 -0.04 0.88 0.36 1sxsB1 GLY 148 H -0.04 0.68 0.43 -0.55 8.43 8.96 1sxsB1 GLY 148 HA2 -0.05 0.11 0.99 -0.51 4.01 4.55 1sxsB1 GLY 148 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 1sxsB1 ILE 149 H -0.02 0.10 0.19 -0.55 8.25 7.97 1sxsB1 ILE 149 HA -0.01 0.17 0.71 -0.75 4.18 4.30 1sxsB1 ILE 149 HB -0.01 -0.05 0.17 -0.04 1.89 1.96 1sxsB1 ILE 149 HG12 -0.02 0.09 0.10 -0.04 1.49 1.62 1sxsB1 ILE 149 HG13 -0.03 -0.09 0.11 -0.04 1.21 1.16 1sxsB1 ILE 149 HG23 0.01 0.01 -0.04 -0.04 0.93 0.86 1sxsB1 ILE 149 HD13 -0.01 0.00 0.06 -0.04 0.88 0.88 1sxsB1 ALA 150 H 0.03 0.53 0.13 -0.55 8.40 8.55 1sxsB1 ALA 150 HA 0.04 0.17 0.83 -0.75 4.34 4.62 1sxsB1 ALA 150 HB3 0.09 -0.01 -0.21 -0.04 1.41 1.24 1sxsB1 LYS 151 H 0.04 0.12 0.01 -0.55 8.42 8.04 1sxsB1 LYS 151 HA 0.02 0.13 0.32 -0.75 4.32 4.04 1sxsB1 LYS 151 HB2 0.03 0.02 0.08 -0.04 1.87 1.95 1sxsB1 LYS 151 HB3 0.03 0.01 0.07 -0.04 1.79 1.85 1sxsB1 LYS 151 HG2 0.02 0.01 0.04 -0.04 1.46 1.48 1sxsB1 LYS 151 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1sxsB1 LYS 151 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 1sxsB1 LYS 151 HD3 0.01 -0.00 0.01 -0.04 1.68 1.67 1sxsB1 LYS 151 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1sxsB1 LYS 151 HE3 0.01 0.01 0.01 -0.04 2.99 2.98