============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 14 1.000 29.125 -10.490 7.784 -99.200 -91.000 TYR 17 0.840 36.640 -3.325 0.280 -99.200 -91.000 PHE 35 1.000 30.423 5.701 2.958 -99.200 -91.000 PHE 38 1.000 32.657 11.455 3.862 -99.200 -91.000 HIS 47 0.900 58.608 17.663 5.849 -99.200 -91.000 HIS 50 0.900 48.196 18.341 3.677 -99.200 -91.000 PHE 61 1.000 35.614 19.205 -0.128 -99.200 -91.000 PHE 66 1.000 43.440 19.387 5.938 -99.200 -91.000 TYR 69 0.840 44.295 20.420 13.809 -99.200 -91.000 TYR 73 0.840 49.328 17.771 15.944 -99.200 -91.000 HIS 77 0.900 51.897 18.644 19.124 -99.200 -91.000 PHE 88 1.000 38.769 23.158 10.733 -99.200 -91.000 HIS 103 0.900 59.808 1.666 -7.218 -99.200 -91.000 TYR 116 0.840 45.692 0.824 1.977 -99.200 -91.000 TYR 127 0.840 37.285 4.388 8.392 -99.200 -91.000 PHE 137 1.000 54.842 9.298 -0.211 -99.200 -91.000 PHE 141 1.000 47.146 -0.176 -10.890 -99.200 -91.000 PHE 152 1.000 40.830 -0.764 5.164 -99.200 -91.000 PHE 162 1.000 39.723 9.308 -3.122 -99.200 -91.000 HIS 168 0.900 45.470 3.794 -9.855 -99.200 -91.000 TYR 171 0.840 44.588 -5.227 -8.928 -99.200 -91.000 PHE 172 1.000 37.644 -2.937 -4.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ewoA1 LEU -2 HA 0.02 -0.04 0.19 -0.75 4.35 3.76 3ewoA1 LEU -2 HB2 0.01 -0.00 0.04 -0.04 1.64 1.65 3ewoA1 LEU -2 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.55 3ewoA1 LEU -2 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 3ewoA1 LEU -2 HD13 0.01 -0.01 0.04 -0.04 0.93 0.94 3ewoA1 LEU -2 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 3ewoA1 GLY -1 H 0.02 -0.01 0.06 -0.55 8.43 7.95 3ewoA1 GLY -1 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 3ewoA1 GLY -1 HA3 0.02 0.20 0.71 -0.51 4.01 4.43 3ewoA1 SER 0 H 0.01 0.13 0.14 -0.55 8.46 8.19 3ewoA1 SER 0 HA 0.00 0.20 0.92 -0.75 4.49 4.86 3ewoA1 SER 0 HB2 -0.00 -0.06 0.02 -0.04 3.95 3.86 3ewoA1 SER 0 HB3 -0.01 0.18 0.02 -0.04 3.93 4.08 3ewoA1 VAL 1 H -0.01 0.17 0.08 -0.55 8.24 7.93 3ewoA1 VAL 1 HA -0.03 0.08 0.70 -0.75 4.13 4.12 3ewoA1 VAL 1 HB -0.06 0.02 0.01 -0.04 2.12 2.05 3ewoA1 VAL 1 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 3ewoA1 VAL 1 HG23 -0.05 0.05 -0.25 -0.04 0.95 0.66 3ewoA1 LYS 2 H -0.05 0.06 0.09 -0.55 8.42 7.97 3ewoA1 LYS 2 HA -0.03 0.05 0.42 -0.75 4.32 4.01 3ewoA1 LYS 2 HB2 -0.04 -0.05 0.13 -0.04 1.87 1.88 3ewoA1 LYS 2 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.74 3ewoA1 LYS 2 HG2 -0.03 0.12 -0.09 -0.04 1.46 1.41 3ewoA1 LYS 2 HG3 -0.03 0.02 0.06 -0.04 1.46 1.48 3ewoA1 LYS 2 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.62 3ewoA1 LYS 2 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 3ewoA1 LYS 2 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 3ewoA1 LYS 2 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.89 3ewoA1 PRO 3 HA -0.04 0.16 0.61 -0.51 4.44 4.66 3ewoA1 PRO 3 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 3ewoA1 PRO 3 HB3 -0.03 -0.05 0.15 -0.04 2.02 2.05 3ewoA1 PRO 3 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 3ewoA1 PRO 3 HG3 -0.02 0.05 0.10 -0.04 2.03 2.11 3ewoA1 PRO 3 HD2 -0.02 0.02 0.19 -0.04 3.68 3.83 3ewoA1 PRO 3 HD3 -0.02 0.11 0.22 -0.04 3.65 3.92 3ewoA1 ALA 4 H -0.06 0.43 0.29 -0.55 8.40 8.52 3ewoA1 ALA 4 HA -0.06 -0.01 0.45 -0.75 4.34 3.96 3ewoA1 ALA 4 HB3 -0.08 -0.03 0.13 -0.04 1.41 1.39 3ewoA1 THR 5 H -0.04 0.05 0.18 -0.55 8.28 7.92 3ewoA1 THR 5 HA -0.02 0.21 0.76 -0.75 4.39 4.58 3ewoA1 THR 5 HB -0.02 0.03 0.09 -0.04 4.32 4.38 3ewoA1 THR 5 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.10 3ewoA1 CYS 6 H -0.03 -0.06 -0.01 -0.55 8.50 7.85 3ewoA1 CYS 6 HA -0.01 0.17 0.82 -0.75 4.58 4.81 3ewoA1 CYS 6 HB2 -0.00 0.07 0.13 -0.04 2.97 3.12 3ewoA1 CYS 6 HB3 0.01 -0.03 0.13 -0.04 2.97 3.04 3ewoA1 GLU 7 H -0.01 0.11 0.12 -0.55 8.60 8.27 3ewoA1 GLU 7 HA -0.03 0.11 0.57 -0.75 4.29 4.19 3ewoA1 GLU 7 HB2 -0.02 0.10 0.01 -0.04 2.09 2.14 3ewoA1 GLU 7 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 3ewoA1 GLU 7 HG2 -0.01 0.09 -0.10 -0.04 2.34 2.28 3ewoA1 GLU 7 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 3ewoA1 LYS 8 H -0.04 0.08 0.12 -0.55 8.42 8.02 3ewoA1 LYS 8 HA -0.06 0.05 0.48 -0.75 4.32 4.04 3ewoA1 LYS 8 HB2 -0.05 0.24 0.12 -0.04 1.87 2.14 3ewoA1 LYS 8 HB3 -0.05 -0.08 0.14 -0.04 1.79 1.76 3ewoA1 LYS 8 HG2 -0.05 -0.13 0.04 -0.04 1.46 1.28 3ewoA1 LYS 8 HG3 -0.07 0.13 -0.29 -0.04 1.46 1.19 3ewoA1 LYS 8 HD2 -0.06 -0.04 -0.02 -0.04 1.69 1.52 3ewoA1 LYS 8 HD3 -0.06 0.08 0.04 -0.04 1.68 1.70 3ewoA1 LYS 8 HE2 -0.04 -0.00 0.04 -0.04 2.99 2.96 3ewoA1 LYS 8 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 3ewoA1 PRO 9 HA -0.03 0.07 0.60 -0.51 4.44 4.58 3ewoA1 PRO 9 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 3ewoA1 PRO 9 HB3 0.00 -0.01 0.05 -0.04 2.02 2.01 3ewoA1 PRO 9 HG2 -0.04 0.00 -0.33 -0.04 2.03 1.61 3ewoA1 PRO 9 HG3 -0.04 0.05 -0.36 -0.04 2.03 1.65 3ewoA1 PRO 9 HD2 -0.06 0.22 -0.06 -0.04 3.68 3.74 3ewoA1 PRO 9 HD3 -0.06 0.09 0.03 -0.04 3.65 3.67 3ewoA1 LYS 10 H -0.03 0.08 0.13 -0.55 8.42 8.04 3ewoA1 LYS 10 HA -0.26 0.09 0.42 -0.75 4.32 3.82 3ewoA1 LYS 10 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.85 3ewoA1 LYS 10 HB3 0.02 -0.03 0.10 -0.04 1.79 1.83 3ewoA1 LYS 10 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 3ewoA1 LYS 10 HG3 -0.85 0.02 -0.19 -0.04 1.46 0.40 3ewoA1 LYS 10 HD2 -0.56 0.02 0.08 -0.04 1.69 1.19 3ewoA1 LYS 10 HD3 -0.21 0.01 0.05 -0.04 1.68 1.50 3ewoA1 LYS 10 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.88 3ewoA1 LYS 10 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3ewoA1 PHE 11 H 0.06 0.14 -0.07 -0.55 8.34 7.91 3ewoA1 PHE 11 HA -0.02 0.18 0.47 -0.75 4.62 4.50 3ewoA1 PHE 11 HB2 -0.00 -0.02 -0.07 -0.04 3.15 3.02 3ewoA1 PHE 11 HB3 -0.00 -0.03 0.09 -0.04 3.06 3.08 3ewoA1 PHE 11 HD2 0.00 -0.05 -0.07 -0.04 7.28 7.12 3ewoA1 PHE 11 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.28 3ewoA1 PHE 11 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.23 3ewoA1 LEU 12 H 0.16 0.06 0.04 -0.55 8.37 8.09 3ewoA1 LEU 12 HA -0.07 0.19 0.66 -0.75 4.35 4.38 3ewoA1 LEU 12 HB2 -0.00 0.26 0.24 -0.04 1.64 2.10 3ewoA1 LEU 12 HB3 0.03 -0.15 0.16 -0.04 1.64 1.63 3ewoA1 LEU 12 HG -0.46 -0.08 -0.29 -0.04 1.64 0.77 3ewoA1 LEU 12 HD13 -0.30 0.04 -0.01 -0.04 0.93 0.63 3ewoA1 LEU 12 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 3ewoA1 GLU 13 H -0.12 0.62 0.50 -0.55 8.60 9.05 3ewoA1 GLU 13 HA 0.03 0.15 1.07 -0.75 4.29 4.78 3ewoA1 GLU 13 HB2 0.03 -0.07 0.20 -0.04 2.09 2.22 3ewoA1 GLU 13 HB3 0.08 -0.00 0.02 -0.04 1.99 2.04 3ewoA1 GLU 13 HG2 0.07 0.00 -0.08 -0.04 2.34 2.30 3ewoA1 GLU 13 HG3 0.04 0.31 -0.17 -0.04 2.34 2.49 3ewoA1 TYR 14 H 0.21 0.19 0.18 -0.55 8.29 8.31 3ewoA1 TYR 14 HA 0.10 0.30 1.14 -0.75 4.56 5.34 3ewoA1 TYR 14 HB2 0.30 -0.02 0.10 -0.04 3.06 3.39 3ewoA1 TYR 14 HB3 0.16 0.00 -0.00 -0.04 2.98 3.10 3ewoA1 TYR 14 HD2 0.12 0.05 0.00 -0.04 7.15 7.28 3ewoA1 TYR 14 HE2 0.22 -0.00 -0.10 -0.04 6.85 6.93 3ewoA1 LYS 15 H 0.18 0.75 0.51 -0.55 8.42 9.30 3ewoA1 LYS 15 HA 0.10 0.12 0.64 -0.75 4.32 4.43 3ewoA1 LYS 15 HB2 0.02 -0.04 0.00 -0.04 1.87 1.81 3ewoA1 LYS 15 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 3ewoA1 LYS 15 HG2 0.06 0.10 -0.03 -0.04 1.46 1.55 3ewoA1 LYS 15 HG3 0.12 -0.04 -0.44 -0.04 1.46 1.06 3ewoA1 LYS 15 HD2 -0.14 -0.01 -0.14 -0.04 1.69 1.36 3ewoA1 LYS 15 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.47 3ewoA1 LYS 15 HE2 0.08 0.00 -0.09 -0.04 2.99 2.94 3ewoA1 LYS 15 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.89 3ewoA1 THR 16 H 0.02 0.23 0.20 -0.55 8.28 8.18 3ewoA1 THR 16 HA -0.04 0.36 1.09 -0.75 4.39 5.05 3ewoA1 THR 16 HB 0.00 -0.06 0.01 -0.04 4.32 4.23 3ewoA1 THR 16 HG23 -0.06 0.00 -0.16 -0.04 1.22 0.96 3ewoA1 CYS 17 H 0.04 0.57 0.29 -0.55 8.50 8.85 3ewoA1 CYS 17 HA -0.00 0.09 0.60 -0.75 4.58 4.52 3ewoA1 CYS 17 HB2 -0.05 0.09 -0.24 -0.04 2.97 2.72 3ewoA1 CYS 17 HB3 0.01 -0.07 -0.07 -0.04 2.97 2.80 3ewoA1 VAL 18 H 0.00 0.22 0.10 -0.55 8.24 8.01 3ewoA1 VAL 18 HA 0.03 0.25 0.85 -0.75 4.13 4.51 3ewoA1 VAL 18 HB -0.00 0.02 0.12 -0.04 2.12 2.22 3ewoA1 VAL 18 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.66 3ewoA1 VAL 18 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.79 3ewoA1 GLY 19 H 0.03 0.52 0.25 -0.55 8.43 8.69 3ewoA1 GLY 19 HA2 -0.01 0.01 0.20 -0.51 4.01 3.70 3ewoA1 GLY 19 HA3 -0.02 0.21 0.91 -0.51 4.01 4.60 3ewoA1 ASP 20 H -0.02 0.15 0.15 -0.55 8.40 8.13 3ewoA1 ASP 20 HA -0.01 0.07 0.50 -0.75 4.63 4.44 3ewoA1 ASP 20 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.70 3ewoA1 ASP 20 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.69 3ewoA1 LEU 21 H -0.05 0.16 0.14 -0.55 8.37 8.08 3ewoA1 LEU 21 HA -0.26 0.11 0.23 -0.75 4.35 3.67 3ewoA1 LEU 21 HB2 -0.09 -0.03 0.10 -0.04 1.64 1.57 3ewoA1 LEU 21 HB3 -0.13 0.03 0.06 -0.04 1.64 1.56 3ewoA1 LEU 21 HG -0.47 -0.01 -0.19 -0.04 1.64 0.93 3ewoA1 LEU 21 HD13 -0.37 0.00 -0.05 -0.04 0.93 0.48 3ewoA1 LEU 21 HD23 -0.27 0.01 -0.22 -0.04 0.89 0.37 3ewoA1 ALA 22 H -0.08 0.06 -0.24 -0.55 8.40 7.59 3ewoA1 ALA 22 HA -0.15 0.13 0.28 -0.75 4.34 3.85 3ewoA1 ALA 22 HB3 -0.00 0.03 0.01 -0.04 1.41 1.40 3ewoA1 VAL 23 H -0.08 0.08 -0.29 -0.55 8.24 7.40 3ewoA1 VAL 23 HA -0.07 0.09 0.48 -0.75 4.13 3.88 3ewoA1 VAL 23 HB -0.07 0.12 -0.01 -0.04 2.12 2.12 3ewoA1 VAL 23 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.81 3ewoA1 VAL 23 HG23 -0.03 -0.03 0.04 -0.04 0.95 0.89 3ewoA1 VAL 24 H -0.18 0.35 -0.30 -0.55 8.24 7.56 3ewoA1 VAL 24 HA -0.18 0.04 0.30 -0.75 4.13 3.54 3ewoA1 VAL 24 HB -0.48 0.09 0.04 -0.04 2.12 1.72 3ewoA1 VAL 24 HG13 -0.70 0.00 -0.24 -0.04 0.97 -0.01 3ewoA1 VAL 24 HG23 -0.15 0.01 -0.28 -0.04 0.95 0.49 3ewoA1 ILE 25 H -0.29 0.60 -0.07 -0.55 8.25 7.94 3ewoA1 ILE 25 HA -0.21 0.02 0.32 -0.75 4.18 3.56 3ewoA1 ILE 25 HB -0.25 0.05 0.03 -0.04 1.89 1.68 3ewoA1 ILE 25 HG12 -0.48 0.14 -0.00 -0.04 1.49 1.10 3ewoA1 ILE 25 HG13 -1.04 -0.02 -0.10 -0.04 1.21 0.00 3ewoA1 ILE 25 HG23 0.07 0.01 -0.15 -0.04 0.93 0.82 3ewoA1 ILE 25 HD13 -0.25 -0.01 -0.10 -0.04 0.88 0.48 3ewoA1 ALA 26 H -0.11 0.43 -0.34 -0.55 8.40 7.83 3ewoA1 ALA 26 HA -0.03 0.04 0.38 -0.75 4.34 3.98 3ewoA1 ALA 26 HB3 -0.05 0.02 0.10 -0.04 1.41 1.45 3ewoA1 LYS 27 H -0.13 0.50 -0.18 -0.55 8.42 8.05 3ewoA1 LYS 27 HA -0.13 0.02 0.48 -0.75 4.32 3.94 3ewoA1 LYS 27 HB2 -0.12 0.00 0.10 -0.04 1.87 1.81 3ewoA1 LYS 27 HB3 -0.19 0.12 0.11 -0.04 1.79 1.79 3ewoA1 LYS 27 HG2 -0.24 -0.01 -0.24 -0.04 1.46 0.93 3ewoA1 LYS 27 HG3 -0.15 -0.02 -0.00 -0.04 1.46 1.24 3ewoA1 LYS 27 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.53 3ewoA1 LYS 27 HD3 -0.11 -0.04 -0.06 -0.04 1.68 1.44 3ewoA1 LYS 27 HE2 -0.06 0.30 0.05 -0.04 2.99 3.25 3ewoA1 LYS 27 HE3 -0.13 -0.06 -0.13 -0.04 2.99 2.64 3ewoA1 ALA 28 H -0.29 0.53 -0.11 -0.55 8.40 7.98 3ewoA1 ALA 28 HA -0.69 -0.02 0.31 -0.75 4.34 3.18 3ewoA1 ALA 28 HB3 -0.87 -0.00 -0.04 -0.04 1.41 0.46 3ewoA1 LEU 29 H -0.06 0.62 -0.21 -0.55 8.37 8.17 3ewoA1 LEU 29 HA 0.26 0.13 0.42 -0.75 4.35 4.41 3ewoA1 LEU 29 HB2 0.05 0.05 0.08 -0.04 1.64 1.78 3ewoA1 LEU 29 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.63 3ewoA1 LEU 29 HG 0.29 -0.01 -0.04 -0.04 1.64 1.83 3ewoA1 LEU 29 HD13 0.13 -0.04 -0.09 -0.04 0.93 0.89 3ewoA1 LEU 29 HD23 0.19 0.02 -0.05 -0.04 0.89 1.01 3ewoA1 ASP 30 H -0.07 0.32 -0.22 -0.55 8.40 7.88 3ewoA1 ASP 30 HA -0.01 0.10 0.69 -0.75 4.63 4.65 3ewoA1 ASP 30 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.69 3ewoA1 ASP 30 HB3 -0.08 0.06 0.10 -0.04 2.70 2.73 3ewoA1 GLU 31 H -0.22 0.47 -0.05 -0.55 8.60 8.25 3ewoA1 GLU 31 HA -0.10 0.09 0.64 -0.75 4.29 4.17 3ewoA1 GLU 31 HB2 -0.92 -0.02 -0.12 -0.04 2.09 0.99 3ewoA1 GLU 31 HB3 -0.28 -0.07 0.01 -0.04 1.99 1.61 3ewoA1 GLU 31 HG2 -0.26 0.27 0.07 -0.04 2.34 2.39 3ewoA1 GLU 31 HG3 -0.45 -0.11 -0.17 -0.04 2.34 1.56 3ewoA1 PHE 32 H -0.07 0.72 -0.09 -0.55 8.34 8.35 3ewoA1 PHE 32 HA 0.01 0.06 0.80 -0.75 4.62 4.74 3ewoA1 PHE 32 HB2 0.06 0.16 -0.07 -0.04 3.15 3.25 3ewoA1 PHE 32 HB3 0.12 0.07 -0.13 -0.04 3.06 3.07 3ewoA1 PHE 32 HD2 -0.25 0.07 -0.22 -0.04 7.28 6.84 3ewoA1 PHE 32 HE2 -0.09 0.02 -0.15 -0.04 7.38 7.12 3ewoA1 PHE 32 HZ -0.03 -0.05 -0.29 -0.04 7.32 6.91 3ewoA1 LYS 33 H 0.15 0.08 0.13 -0.55 8.42 8.22 3ewoA1 LYS 33 HA 0.08 0.13 0.52 -0.75 4.32 4.30 3ewoA1 LYS 33 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 3ewoA1 LYS 33 HB3 0.04 -0.12 0.19 -0.04 1.79 1.86 3ewoA1 LYS 33 HG2 0.01 -0.10 -0.05 -0.04 1.46 1.28 3ewoA1 LYS 33 HG3 0.01 0.01 -0.29 -0.04 1.46 1.15 3ewoA1 LYS 33 HD2 0.02 0.07 0.07 -0.04 1.69 1.82 3ewoA1 LYS 33 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3ewoA1 LYS 33 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3ewoA1 LYS 33 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3ewoA1 GLU 34 H 0.09 0.17 0.10 -0.55 8.60 8.41 3ewoA1 GLU 34 HA -0.01 0.40 0.68 -0.75 4.29 4.61 3ewoA1 GLU 34 HB2 -0.12 0.01 0.10 -0.04 2.09 2.04 3ewoA1 GLU 34 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.88 3ewoA1 GLU 34 HG2 -0.05 -0.06 0.02 -0.04 2.34 2.21 3ewoA1 GLU 34 HG3 -0.09 0.08 -0.03 -0.04 2.34 2.26 3ewoA1 PHE 35 H -0.38 0.56 0.39 -0.55 8.34 8.36 3ewoA1 PHE 35 HA -0.25 0.09 0.74 -0.75 4.62 4.45 3ewoA1 PHE 35 HB2 -0.10 0.08 -0.19 -0.04 3.15 2.90 3ewoA1 PHE 35 HB3 -0.04 0.03 -0.28 -0.04 3.06 2.74 3ewoA1 PHE 35 HD2 0.07 0.05 -0.56 -0.04 7.28 6.80 3ewoA1 PHE 35 HE2 -0.01 0.01 -0.28 -0.04 7.38 7.06 3ewoA1 PHE 35 HZ -0.04 -0.03 -0.17 -0.04 7.32 7.05 3ewoA1 CYS 36 H -0.22 0.68 0.37 -0.55 8.50 8.78 3ewoA1 CYS 36 HA -0.09 0.14 0.98 -0.75 4.58 4.85 3ewoA1 CYS 36 HB2 -0.17 -0.00 0.05 -0.04 2.97 2.80 3ewoA1 CYS 36 HB3 -0.35 0.05 0.15 -0.04 2.97 2.77 3ewoA1 ILE 37 H 0.04 0.47 0.29 -0.55 8.25 8.50 3ewoA1 ILE 37 HA 0.24 0.19 1.20 -0.75 4.18 5.06 3ewoA1 ILE 37 HB 0.27 -0.01 0.01 -0.04 1.89 2.12 3ewoA1 ILE 37 HG12 0.14 0.13 -0.13 -0.04 1.49 1.59 3ewoA1 ILE 37 HG13 0.11 0.02 0.07 -0.04 1.21 1.37 3ewoA1 ILE 37 HG23 -0.01 0.00 0.00 -0.04 0.93 0.89 3ewoA1 ILE 37 HD13 -0.11 -0.04 -0.09 -0.04 0.88 0.60 3ewoA1 VAL 38 H 0.23 0.77 0.35 -0.55 8.24 9.04 3ewoA1 VAL 38 HA 0.13 0.21 0.78 -0.75 4.13 4.51 3ewoA1 VAL 38 HB 0.19 -0.07 0.26 -0.04 2.12 2.46 3ewoA1 VAL 38 HG13 0.07 -0.00 -0.09 -0.04 0.97 0.91 3ewoA1 VAL 38 HG23 0.22 0.02 -0.05 -0.04 0.95 1.10 3ewoA1 ASN 39 H 0.10 0.70 0.23 -0.55 8.53 9.01 3ewoA1 ASN 39 HA 0.09 0.09 0.96 -0.75 4.76 5.14 3ewoA1 ASN 39 HB2 0.05 0.08 -0.13 -0.04 2.88 2.83 3ewoA1 ASN 39 HB3 0.11 0.02 -0.01 -0.04 2.79 2.87 3ewoA1 ASN 39 HD21 -0.09 -0.06 -0.08 -0.04 7.03 6.76 3ewoA1 ASN 39 HD22 0.10 0.11 -0.10 -0.04 7.74 7.81 3ewoA1 ALA 40 H 0.04 0.07 0.05 -0.55 8.40 8.02 3ewoA1 ALA 40 HA -0.03 0.27 0.66 -0.75 4.34 4.48 3ewoA1 ALA 40 HB3 -0.08 -0.06 0.16 -0.04 1.41 1.39 3ewoA1 ALA 41 H 0.04 0.62 0.13 -0.55 8.40 8.64 3ewoA1 ALA 41 HA 0.13 -0.07 0.31 -0.75 4.34 3.95 3ewoA1 ALA 41 HB3 0.16 0.04 -0.17 -0.04 1.41 1.41 3ewoA1 ASN 42 H 0.10 -0.02 0.16 -0.55 8.53 8.22 3ewoA1 ASN 42 HA 0.25 0.33 0.81 -0.75 4.76 5.40 3ewoA1 ASN 42 HB2 0.25 0.01 0.19 -0.04 2.88 3.29 3ewoA1 ASN 42 HB3 0.21 0.06 0.08 -0.04 2.79 3.10 3ewoA1 ASN 42 HD21 0.06 -0.03 0.02 -0.04 7.03 7.03 3ewoA1 ASN 42 HD22 0.11 0.09 0.01 -0.04 7.74 7.91 3ewoA1 GLU 43 H 0.08 0.16 0.15 -0.55 8.60 8.44 3ewoA1 GLU 43 HA 0.00 0.51 0.23 -0.75 4.29 4.28 3ewoA1 GLU 43 HB2 -0.09 0.05 -0.06 -0.04 2.09 1.95 3ewoA1 GLU 43 HB3 -0.03 0.02 0.03 -0.04 1.99 1.98 3ewoA1 GLU 43 HG2 -0.18 -0.11 0.07 -0.04 2.34 2.08 3ewoA1 GLU 43 HG3 -0.61 0.04 -0.21 -0.04 2.34 1.52 3ewoA1 HIS 44 H 0.04 -0.08 -0.20 -0.55 8.41 7.62 3ewoA1 HIS 44 HA 0.01 0.27 0.65 -0.75 4.63 4.81 3ewoA1 HIS 44 HB2 -0.01 -0.18 -0.05 -0.04 3.26 2.98 3ewoA1 HIS 44 HB3 -0.01 0.12 0.05 -0.04 3.20 3.32 3ewoA1 HIS 44 HD2 0.04 -0.12 0.02 -0.04 6.97 6.86 3ewoA1 HIS 44 HE1 0.01 0.05 -0.02 -0.04 7.75 7.75 3ewoA1 MET 45 H 0.02 0.38 -0.45 -0.55 8.47 7.88 3ewoA1 MET 45 HA -0.14 -0.07 0.25 -0.75 4.52 3.80 3ewoA1 MET 45 HB2 -0.04 0.24 -0.08 -0.04 2.15 2.23 3ewoA1 MET 45 HB3 -0.04 -0.05 0.12 -0.04 2.03 2.02 3ewoA1 MET 45 HG2 0.02 0.05 -0.25 -0.04 2.63 2.42 3ewoA1 MET 45 HG3 0.02 0.07 -0.10 -0.04 2.56 2.52 3ewoA1 MET 45 HE3 0.06 0.03 -0.19 -0.04 2.10 1.95 3ewoA1 SER 46 H -0.08 -0.14 -0.36 -0.55 8.46 7.33 3ewoA1 SER 46 HA -0.14 0.30 0.55 -0.75 4.49 4.44 3ewoA1 SER 46 HB2 -0.01 0.03 -0.07 -0.04 3.95 3.86 3ewoA1 SER 46 HB3 -0.01 -0.18 -0.00 -0.04 3.93 3.69 3ewoA1 HIS 47 H -0.06 -0.06 -0.07 -0.55 8.41 7.68 3ewoA1 HIS 47 HA 0.08 -0.14 0.14 -0.75 4.63 3.96 3ewoA1 HIS 47 HB2 0.13 0.22 -0.04 -0.04 3.26 3.53 3ewoA1 HIS 47 HB3 0.15 0.15 -0.17 -0.04 3.20 3.29 3ewoA1 HIS 47 HD2 0.10 0.05 -0.18 -0.04 6.97 6.90 3ewoA1 HIS 47 HE1 0.13 -0.00 -0.09 -0.04 7.75 7.74 3ewoA1 GLY 48 H 0.07 -0.04 -0.23 -0.55 8.43 7.68 3ewoA1 GLY 48 HA2 0.07 0.23 0.42 -0.51 4.01 4.22 3ewoA1 GLY 48 HA3 0.05 0.01 0.20 -0.51 4.01 3.75 3ewoA1 GLY 49 H 0.07 0.03 -0.12 -0.55 8.43 7.86 3ewoA1 GLY 49 HA2 0.04 0.25 0.79 -0.51 4.01 4.58 3ewoA1 GLY 49 HA3 0.04 0.03 0.23 -0.51 4.01 3.80 3ewoA1 GLY 50 H 0.03 0.22 0.15 -0.55 8.43 8.29 3ewoA1 GLY 50 HA2 0.02 0.11 0.37 -0.51 4.01 4.00 3ewoA1 GLY 50 HA3 0.01 -0.01 0.33 -0.51 4.01 3.84 3ewoA1 VAL 51 H 0.02 0.13 0.24 -0.55 8.24 8.08 3ewoA1 VAL 51 HA 0.06 0.07 0.59 -0.75 4.13 4.10 3ewoA1 VAL 51 HB 0.07 -0.02 0.19 -0.04 2.12 2.32 3ewoA1 VAL 51 HG13 0.02 0.01 0.08 -0.04 0.97 1.04 3ewoA1 VAL 51 HG23 0.23 0.03 0.03 -0.04 0.95 1.21 3ewoA1 ALA 52 H 0.04 0.15 -0.02 -0.55 8.40 8.03 3ewoA1 ALA 52 HA 0.05 0.07 0.48 -0.75 4.34 4.19 3ewoA1 ALA 52 HB3 0.19 0.08 0.02 -0.04 1.41 1.66 3ewoA1 LYS 53 H 0.08 0.32 -0.54 -0.55 8.42 7.72 3ewoA1 LYS 53 HA 0.13 0.31 0.51 -0.75 4.32 4.52 3ewoA1 LYS 53 HB2 0.08 -0.07 -0.56 -0.04 1.87 1.28 3ewoA1 LYS 53 HB3 0.06 0.07 -0.23 -0.04 1.79 1.64 3ewoA1 LYS 53 HG2 0.06 -0.06 -0.31 -0.04 1.46 1.11 3ewoA1 LYS 53 HG3 0.08 0.12 -0.06 -0.04 1.46 1.56 3ewoA1 LYS 53 HD2 0.05 0.22 -0.04 -0.04 1.69 1.87 3ewoA1 LYS 53 HD3 0.04 -0.13 -0.07 -0.04 1.68 1.48 3ewoA1 LYS 53 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 3ewoA1 LYS 53 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.88 3ewoA1 ALA 54 H 0.05 0.29 -0.12 -0.55 8.40 8.07 3ewoA1 ALA 54 HA 0.05 0.06 0.40 -0.75 4.34 4.09 3ewoA1 ALA 54 HB3 0.02 -0.01 0.11 -0.04 1.41 1.50 3ewoA1 ILE 55 H 0.01 0.43 -0.26 -0.55 8.25 7.89 3ewoA1 ILE 55 HA -0.04 0.03 0.37 -0.75 4.18 3.79 3ewoA1 ILE 55 HB -0.07 0.02 0.12 -0.04 1.89 1.92 3ewoA1 ILE 55 HG12 -0.08 0.01 -0.05 -0.04 1.49 1.33 3ewoA1 ILE 55 HG13 -0.01 -0.06 0.01 -0.04 1.21 1.11 3ewoA1 ILE 55 HG23 -0.32 0.02 -0.15 -0.04 0.93 0.44 3ewoA1 ILE 55 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 3ewoA1 ALA 56 H 0.02 0.47 -0.18 -0.55 8.40 8.16 3ewoA1 ALA 56 HA 0.11 0.02 0.32 -0.75 4.34 4.04 3ewoA1 ALA 56 HB3 0.22 0.02 0.06 -0.04 1.41 1.66 3ewoA1 ASP 57 H 0.09 0.55 -0.10 -0.55 8.40 8.39 3ewoA1 ASP 57 HA 0.07 0.02 0.51 -0.75 4.63 4.47 3ewoA1 ASP 57 HB2 0.07 0.01 0.11 -0.04 2.71 2.86 3ewoA1 ASP 57 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.67 3ewoA1 PHE 58 H 0.16 0.43 -0.29 -0.55 8.34 8.09 3ewoA1 PHE 58 HA -0.03 -0.02 0.39 -0.75 4.62 4.21 3ewoA1 PHE 58 HB2 -0.05 -0.05 0.11 -0.04 3.15 3.12 3ewoA1 PHE 58 HB3 -0.10 0.08 0.21 -0.04 3.06 3.21 3ewoA1 PHE 58 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.08 3ewoA1 PHE 58 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.21 3ewoA1 PHE 58 HZ -0.01 0.02 -0.08 -0.04 7.32 7.21 3ewoA1 CYS 59 H 0.00 0.61 0.04 -0.55 8.50 8.60 3ewoA1 CYS 59 HA -0.14 0.04 0.30 -0.75 4.58 4.03 3ewoA1 CYS 59 HB2 -0.42 -0.03 0.11 -0.04 2.97 2.59 3ewoA1 CYS 59 HB3 -0.04 0.07 0.06 -0.04 2.97 3.02 3ewoA1 GLY 60 H 0.05 0.46 -0.16 -0.55 8.43 8.24 3ewoA1 GLY 60 HA2 0.02 0.13 0.23 -0.51 4.01 3.88 3ewoA1 GLY 60 HA3 -0.02 0.10 0.32 -0.51 4.01 3.89 3ewoA1 PRO 61 HA 0.03 0.03 0.40 -0.51 4.44 4.40 3ewoA1 PRO 61 HB2 -0.05 0.03 0.09 -0.04 2.28 2.31 3ewoA1 PRO 61 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 3ewoA1 PRO 61 HG2 -0.03 0.06 0.11 -0.04 2.03 2.13 3ewoA1 PRO 61 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 3ewoA1 PRO 61 HD2 -0.04 0.18 0.24 -0.04 3.68 4.02 3ewoA1 PRO 61 HD3 -0.00 0.19 0.22 -0.04 3.65 4.01 3ewoA1 ASP 62 H -0.15 0.22 -0.17 -0.55 8.40 7.75 3ewoA1 ASP 62 HA -0.28 0.04 0.35 -0.75 4.63 3.98 3ewoA1 ASP 62 HB2 -0.92 0.13 -0.04 -0.04 2.71 1.84 3ewoA1 ASP 62 HB3 -2.19 -0.00 -0.07 -0.04 2.70 0.40 3ewoA1 PHE 63 H 0.15 0.37 -0.37 -0.55 8.34 7.94 3ewoA1 PHE 63 HA 0.35 0.06 0.38 -0.75 4.62 4.66 3ewoA1 PHE 63 HB2 0.30 0.08 -0.10 -0.04 3.15 3.39 3ewoA1 PHE 63 HB3 0.11 0.17 -0.06 -0.04 3.06 3.24 3ewoA1 PHE 63 HD2 0.08 0.19 -0.03 -0.04 7.28 7.47 3ewoA1 PHE 63 HE2 -0.19 -0.03 -0.09 -0.04 7.38 7.03 3ewoA1 PHE 63 HZ -0.22 -0.09 -0.11 -0.04 7.32 6.86 3ewoA1 VAL 64 H 0.20 0.40 -0.11 -0.55 8.24 8.17 3ewoA1 VAL 64 HA 0.03 0.04 0.34 -0.75 4.13 3.80 3ewoA1 VAL 64 HB 0.09 0.02 0.09 -0.04 2.12 2.28 3ewoA1 VAL 64 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.88 3ewoA1 VAL 64 HG23 0.24 0.03 -0.06 -0.04 0.95 1.11 3ewoA1 GLU 65 H 0.03 0.62 -0.12 -0.55 8.60 8.58 3ewoA1 GLU 65 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 3ewoA1 GLU 65 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 3ewoA1 GLU 65 HB3 -0.01 0.15 0.18 -0.04 1.99 2.27 3ewoA1 GLU 65 HG2 0.03 0.05 -0.23 -0.04 2.34 2.15 3ewoA1 GLU 65 HG3 0.00 -0.06 -0.04 -0.04 2.34 2.20 3ewoA1 TYR 66 H 0.16 0.58 -0.15 -0.55 8.29 8.33 3ewoA1 TYR 66 HA 0.09 -0.02 0.43 -0.75 4.56 4.30 3ewoA1 TYR 66 HB2 0.26 0.04 0.14 -0.04 3.06 3.46 3ewoA1 TYR 66 HB3 0.07 0.10 0.18 -0.04 2.98 3.28 3ewoA1 TYR 66 HD2 0.10 -0.00 -0.13 -0.04 7.15 7.08 3ewoA1 TYR 66 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 3ewoA1 CYS 67 H 0.02 0.62 -0.02 -0.55 8.50 8.56 3ewoA1 CYS 67 HA 0.07 0.00 0.44 -0.75 4.58 4.33 3ewoA1 CYS 67 HB2 -0.07 0.12 0.14 -0.04 2.97 3.13 3ewoA1 CYS 67 HB3 -0.01 -0.01 0.05 -0.04 2.97 2.96 3ewoA1 ALA 68 H -0.00 0.57 -0.16 -0.55 8.40 8.26 3ewoA1 ALA 68 HA 0.00 0.03 0.42 -0.75 4.34 4.03 3ewoA1 ALA 68 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 3ewoA1 ASP 69 H -0.03 0.68 -0.02 -0.55 8.40 8.49 3ewoA1 ASP 69 HA -0.05 -0.02 0.37 -0.75 4.63 4.17 3ewoA1 ASP 69 HB2 -0.11 0.11 0.14 -0.04 2.71 2.82 3ewoA1 ASP 69 HB3 -0.09 -0.06 0.06 -0.04 2.70 2.57 3ewoA1 TYR 70 H -0.00 0.47 -0.26 -0.55 8.29 7.95 3ewoA1 TYR 70 HA -0.08 0.02 0.45 -0.75 4.56 4.19 3ewoA1 TYR 70 HB2 -0.35 0.13 0.13 -0.04 3.06 2.93 3ewoA1 TYR 70 HB3 -0.05 0.05 0.12 -0.04 2.98 3.06 3ewoA1 TYR 70 HD2 -0.06 0.02 -0.21 -0.04 7.15 6.87 3ewoA1 TYR 70 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 3ewoA1 VAL 71 H 0.12 0.62 -0.02 -0.55 8.24 8.42 3ewoA1 VAL 71 HA 0.16 0.26 0.40 -0.75 4.13 4.19 3ewoA1 VAL 71 HB 0.05 0.08 0.08 -0.04 2.12 2.29 3ewoA1 VAL 71 HG13 0.06 -0.03 -0.23 -0.04 0.97 0.73 3ewoA1 VAL 71 HG23 0.08 0.03 -0.12 -0.04 0.95 0.90 3ewoA1 LYS 72 H -0.01 0.49 -0.23 -0.55 8.42 8.12 3ewoA1 LYS 72 HA -0.02 -0.01 0.43 -0.75 4.32 3.97 3ewoA1 LYS 72 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.88 3ewoA1 LYS 72 HB3 -0.05 0.08 0.12 -0.04 1.79 1.90 3ewoA1 LYS 72 HG2 -0.06 0.02 -0.13 -0.04 1.46 1.24 3ewoA1 LYS 72 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.42 3ewoA1 LYS 72 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.59 3ewoA1 LYS 72 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 3ewoA1 LYS 72 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3ewoA1 LYS 72 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.90 3ewoA1 LYS 73 H -0.17 0.36 -0.29 -0.55 8.42 7.76 3ewoA1 LYS 73 HA -0.22 0.01 0.46 -0.75 4.32 3.82 3ewoA1 LYS 73 HB2 -0.30 -0.07 0.10 -0.04 1.87 1.55 3ewoA1 LYS 73 HB3 -0.56 0.11 0.22 -0.04 1.79 1.52 3ewoA1 LYS 73 HG2 -1.73 0.04 -0.19 -0.04 1.46 -0.47 3ewoA1 LYS 73 HG3 -0.46 -0.06 0.03 -0.04 1.46 0.93 3ewoA1 LYS 73 HD2 -0.25 -0.06 0.01 -0.04 1.69 1.35 3ewoA1 LYS 73 HD3 -0.38 0.01 -0.00 -0.04 1.68 1.27 3ewoA1 LYS 73 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.80 3ewoA1 LYS 73 HE3 -0.12 0.03 -0.02 -0.04 2.99 2.85 3ewoA1 HIS 74 H -0.17 0.64 0.06 -0.55 8.41 8.40 3ewoA1 HIS 74 HA -0.07 0.10 0.84 -0.75 4.63 4.74 3ewoA1 HIS 74 HB2 -0.08 0.13 0.06 -0.04 3.26 3.33 3ewoA1 HIS 74 HB3 -0.00 -0.06 0.10 -0.04 3.20 3.19 3ewoA1 HIS 74 HD2 -0.11 -0.01 -0.03 -0.04 6.97 6.78 3ewoA1 HIS 74 HE1 -0.52 -0.04 -0.00 -0.04 7.75 7.14 3ewoA1 GLY 75 H 0.03 0.41 -0.05 -0.55 8.43 8.27 3ewoA1 GLY 75 HA2 0.03 0.00 0.36 -0.51 4.01 3.90 3ewoA1 GLY 75 HA3 0.04 0.06 0.66 -0.51 4.01 4.25 3ewoA1 PRO 76 HA -0.02 0.20 0.45 -0.51 4.44 4.57 3ewoA1 PRO 76 HB2 -0.10 -0.05 -0.10 -0.04 2.28 1.99 3ewoA1 PRO 76 HB3 -0.22 -0.10 -0.04 -0.04 2.02 1.62 3ewoA1 PRO 76 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 3ewoA1 PRO 76 HG3 -0.05 -0.03 0.04 -0.04 2.03 1.95 3ewoA1 PRO 76 HD2 0.01 0.14 0.25 -0.04 3.68 4.04 3ewoA1 PRO 76 HD3 0.01 0.08 0.16 -0.04 3.65 3.85 3ewoA1 GLN 77 H -0.00 0.50 0.31 -0.55 8.47 8.73 3ewoA1 GLN 77 HA 0.03 0.14 0.82 -0.75 4.36 4.59 3ewoA1 GLN 77 HB2 0.02 -0.08 -0.05 -0.04 2.15 1.99 3ewoA1 GLN 77 HB3 0.02 0.16 -0.02 -0.04 2.02 2.14 3ewoA1 GLN 77 HG2 0.12 0.13 -0.26 -0.04 2.40 2.35 3ewoA1 GLN 77 HG3 0.06 -0.06 -0.11 -0.04 2.39 2.24 3ewoA1 GLN 77 HE21 0.18 -0.04 -0.13 -0.04 6.97 6.93 3ewoA1 GLN 77 HE22 0.21 0.47 -0.42 -0.04 7.69 7.92 3ewoA1 GLN 78 H 0.02 0.22 0.14 -0.55 8.47 8.31 3ewoA1 GLN 78 HA 0.03 0.03 0.68 -0.75 4.36 4.35 3ewoA1 GLN 78 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 3ewoA1 GLN 78 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 3ewoA1 GLN 78 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.35 3ewoA1 GLN 78 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 3ewoA1 GLN 78 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3ewoA1 GLN 78 HE22 0.01 0.04 0.03 -0.04 7.69 7.72 3ewoA1 LYS 79 H 0.02 0.17 -0.06 -0.55 8.42 7.99 3ewoA1 LYS 79 HA 0.03 0.32 0.59 -0.75 4.32 4.52 3ewoA1 LYS 79 HB2 0.03 0.02 -0.07 -0.04 1.87 1.81 3ewoA1 LYS 79 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 3ewoA1 LYS 79 HG2 0.02 -0.05 -0.24 -0.04 1.46 1.15 3ewoA1 LYS 79 HG3 0.04 0.00 -0.12 -0.04 1.46 1.34 3ewoA1 LYS 79 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.60 3ewoA1 LYS 79 HD3 0.02 -0.05 -0.09 -0.04 1.68 1.52 3ewoA1 LYS 79 HE2 0.04 -0.14 -0.11 -0.04 2.99 2.74 3ewoA1 LYS 79 HE3 0.05 0.23 -0.06 -0.04 2.99 3.17 3ewoA1 LEU 80 H 0.03 0.51 0.14 -0.55 8.37 8.49 3ewoA1 LEU 80 HA -0.08 0.15 0.64 -0.75 4.35 4.31 3ewoA1 LEU 80 HB2 -0.09 0.05 -0.18 -0.04 1.64 1.38 3ewoA1 LEU 80 HB3 -0.01 -0.10 0.08 -0.04 1.64 1.57 3ewoA1 LEU 80 HG -0.14 0.02 -0.32 -0.04 1.64 1.16 3ewoA1 LEU 80 HD13 -0.87 0.02 0.01 -0.04 0.93 0.04 3ewoA1 LEU 80 HD23 -0.12 -0.02 -0.07 -0.04 0.89 0.64 3ewoA1 VAL 81 H -0.03 0.24 0.07 -0.55 8.24 7.96 3ewoA1 VAL 81 HA 0.02 0.20 1.00 -0.75 4.13 4.59 3ewoA1 VAL 81 HB -0.00 0.04 0.13 -0.04 2.12 2.25 3ewoA1 VAL 81 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 3ewoA1 VAL 81 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.84 3ewoA1 THR 82 H 0.01 0.64 0.35 -0.55 8.28 8.73 3ewoA1 THR 82 HA -0.25 0.25 0.93 -0.75 4.39 4.57 3ewoA1 THR 82 HB -0.40 0.02 0.12 -0.04 4.32 4.02 3ewoA1 THR 82 HG23 0.11 0.01 -0.20 -0.04 1.22 1.09 3ewoA1 PRO 83 HA -0.35 0.15 0.70 -0.51 4.44 4.43 3ewoA1 PRO 83 HB2 -1.69 -0.04 -0.15 -0.04 2.28 0.36 3ewoA1 PRO 83 HB3 -0.71 0.05 0.12 -0.04 2.02 1.44 3ewoA1 PRO 83 HG2 -0.59 0.01 0.04 -0.04 2.03 1.45 3ewoA1 PRO 83 HG3 -0.55 0.06 0.06 -0.04 2.03 1.56 3ewoA1 PRO 83 HD2 -1.56 0.11 0.24 -0.04 3.68 2.43 3ewoA1 PRO 83 HD3 -0.57 0.19 0.12 -0.04 3.65 3.35 3ewoA1 SER 84 H -0.32 0.18 0.13 -0.55 8.46 7.91 3ewoA1 SER 84 HA -0.02 0.20 0.79 -0.75 4.49 4.72 3ewoA1 SER 84 HB2 -0.08 -0.02 -0.04 -0.04 3.95 3.77 3ewoA1 SER 84 HB3 -0.13 -0.03 -0.23 -0.04 3.93 3.50 3ewoA1 PHE 85 H -0.44 0.02 0.07 -0.55 8.34 7.44 3ewoA1 PHE 85 HA -0.03 -0.01 0.26 -0.75 4.62 4.09 3ewoA1 PHE 85 HB2 -0.00 0.32 0.05 -0.04 3.15 3.47 3ewoA1 PHE 85 HB3 -0.01 -0.04 0.18 -0.04 3.06 3.15 3ewoA1 PHE 85 HD2 0.06 0.07 -0.30 -0.04 7.28 7.07 3ewoA1 PHE 85 HE2 0.05 0.05 -0.18 -0.04 7.38 7.27 3ewoA1 PHE 85 HZ 0.09 0.04 -0.06 -0.04 7.32 7.34 3ewoA1 VAL 86 H -0.06 0.10 -0.28 -0.55 8.24 7.46 3ewoA1 VAL 86 HA -0.03 0.14 0.81 -0.75 4.13 4.30 3ewoA1 VAL 86 HB -0.00 -0.09 -0.03 -0.04 2.12 1.96 3ewoA1 VAL 86 HG13 0.08 0.06 -0.08 -0.04 0.97 0.99 3ewoA1 VAL 86 HG23 -0.06 0.08 -0.21 -0.04 0.95 0.72 3ewoA1 LYS 87 H -0.02 0.14 0.09 -0.55 8.42 8.08 3ewoA1 LYS 87 HA -0.05 0.03 0.42 -0.75 4.32 3.96 3ewoA1 LYS 87 HB2 -0.02 0.00 0.12 -0.04 1.87 1.94 3ewoA1 LYS 87 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 3ewoA1 LYS 87 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.39 3ewoA1 LYS 87 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 3ewoA1 LYS 87 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 3ewoA1 LYS 87 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.64 3ewoA1 LYS 87 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3ewoA1 LYS 87 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 3ewoA1 GLY 88 H -0.08 0.11 0.14 -0.55 8.43 8.05 3ewoA1 GLY 88 HA2 -0.09 0.06 0.47 -0.51 4.01 3.95 3ewoA1 GLY 88 HA3 -0.08 0.20 0.64 -0.51 4.01 4.26 3ewoA1 ILE 89 H -0.21 0.48 -0.56 -0.55 8.25 7.41 3ewoA1 ILE 89 HA -0.80 0.25 0.96 -0.75 4.18 3.84 3ewoA1 ILE 89 HB -0.18 -0.03 0.07 -0.04 1.89 1.71 3ewoA1 ILE 89 HG12 -0.90 0.03 -0.20 -0.04 1.49 0.39 3ewoA1 ILE 89 HG13 -0.19 0.11 -0.24 -0.04 1.21 0.85 3ewoA1 ILE 89 HG23 -0.23 -0.03 -0.09 -0.04 0.93 0.55 3ewoA1 ILE 89 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.85 3ewoA1 GLN 90 H -0.33 0.68 0.26 -0.55 8.47 8.52 3ewoA1 GLN 90 HA -0.16 0.00 0.22 -0.75 4.36 3.66 3ewoA1 GLN 90 HB2 -0.18 -0.02 -0.11 -0.04 2.15 1.81 3ewoA1 GLN 90 HB3 -0.13 0.05 -0.13 -0.04 2.02 1.76 3ewoA1 GLN 90 HG2 -0.12 0.04 -0.05 -0.04 2.40 2.22 3ewoA1 GLN 90 HG3 -0.17 -0.07 -0.05 -0.04 2.39 2.06 3ewoA1 GLN 90 HE21 -0.11 0.14 0.13 -0.04 6.97 7.10 3ewoA1 GLN 90 HE22 -0.09 0.22 -0.08 -0.04 7.69 7.69 3ewoA1 CYS 91 H -0.17 0.24 0.06 -0.55 8.50 8.08 3ewoA1 CYS 91 HA -0.14 0.06 0.48 -0.75 4.58 4.23 3ewoA1 CYS 91 HB2 -0.06 0.14 0.01 -0.04 2.97 3.02 3ewoA1 CYS 91 HB3 -0.10 0.13 -0.06 -0.04 2.97 2.90 3ewoA1 VAL 92 H -0.02 0.63 0.13 -0.55 8.24 8.43 3ewoA1 VAL 92 HA 0.02 0.28 1.05 -0.75 4.13 4.72 3ewoA1 VAL 92 HB 0.22 -0.01 0.08 -0.04 2.12 2.36 3ewoA1 VAL 92 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.78 3ewoA1 VAL 92 HG23 -0.18 -0.01 -0.15 -0.04 0.95 0.57 3ewoA1 ASN 93 H 0.09 0.49 0.09 -0.55 8.53 8.65 3ewoA1 ASN 93 HA 0.07 0.20 0.89 -0.75 4.76 5.16 3ewoA1 ASN 93 HB2 0.11 0.02 -0.06 -0.04 2.88 2.91 3ewoA1 ASN 93 HB3 0.13 -0.11 0.12 -0.04 2.79 2.89 3ewoA1 ASN 93 HD21 0.08 0.43 0.01 -0.04 7.03 7.51 3ewoA1 ASN 93 HD22 0.14 0.33 0.02 -0.04 7.74 8.19 3ewoA1 ASN 94 H 0.09 0.76 0.20 -0.55 8.53 9.03 3ewoA1 ASN 94 HA 0.11 0.02 0.75 -0.75 4.76 4.89 3ewoA1 ASN 94 HB2 0.10 0.05 0.25 -0.04 2.88 3.24 3ewoA1 ASN 94 HB3 0.17 -0.10 -0.01 -0.04 2.79 2.81 3ewoA1 ASN 94 HD21 0.32 -0.04 -0.04 -0.04 7.03 7.23 3ewoA1 ASN 94 HD22 0.12 0.55 0.18 -0.04 7.74 8.55 3ewoA1 VAL 95 H 0.06 0.55 0.35 -0.55 8.24 8.65 3ewoA1 VAL 95 HA 0.04 0.24 0.88 -0.75 4.13 4.54 3ewoA1 VAL 95 HB -0.01 -0.10 0.10 -0.04 2.12 2.07 3ewoA1 VAL 95 HG13 -0.03 0.00 -0.24 -0.04 0.97 0.67 3ewoA1 VAL 95 HG23 0.04 0.04 -0.25 -0.04 0.95 0.73 3ewoA1 VAL 96 H 0.05 0.84 0.21 -0.55 8.24 8.80 3ewoA1 VAL 96 HA 0.15 0.16 0.85 -0.75 4.13 4.55 3ewoA1 VAL 96 HB 0.07 0.04 0.23 -0.04 2.12 2.42 3ewoA1 VAL 96 HG13 0.21 0.01 -0.03 -0.04 0.97 1.12 3ewoA1 VAL 96 HG23 0.08 -0.01 -0.40 -0.04 0.95 0.58 3ewoA1 GLY 97 H 0.20 0.04 0.10 -0.55 8.43 8.22 3ewoA1 GLY 97 HA2 0.04 0.19 0.62 -0.51 4.01 4.35 3ewoA1 GLY 97 HA3 0.11 -0.09 0.30 -0.51 4.01 3.81 3ewoA1 PRO 98 HA -0.08 0.12 0.50 -0.51 4.44 4.47 3ewoA1 PRO 98 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.24 3ewoA1 PRO 98 HB3 -0.02 0.06 0.03 -0.04 2.02 2.04 3ewoA1 PRO 98 HG2 0.03 -0.03 -0.10 -0.04 2.03 1.89 3ewoA1 PRO 98 HG3 0.01 0.02 -0.13 -0.04 2.03 1.90 3ewoA1 PRO 98 HD2 0.04 0.01 0.10 -0.04 3.68 3.78 3ewoA1 PRO 98 HD3 0.01 0.26 -0.02 -0.04 3.65 3.86 3ewoA1 ARG 99 H -0.12 0.13 0.15 -0.55 8.46 8.08 3ewoA1 ARG 99 HA -0.00 0.22 0.97 -0.75 4.34 4.76 3ewoA1 ARG 99 HB2 -0.18 -0.02 0.06 -0.04 1.90 1.72 3ewoA1 ARG 99 HB3 -0.11 0.11 0.18 -0.04 1.80 1.94 3ewoA1 ARG 99 HG2 -1.24 -0.03 -0.08 -0.04 1.67 0.29 3ewoA1 ARG 99 HG3 -0.74 -0.00 -0.19 -0.04 1.67 0.70 3ewoA1 ARG 99 HD2 -0.34 0.02 0.00 -0.04 3.22 2.87 3ewoA1 ARG 99 HD3 -1.03 -0.05 -0.03 -0.04 3.22 2.07 3ewoA1 HIS 100 H 0.14 0.76 0.26 -0.55 8.41 9.03 3ewoA1 HIS 100 HA -0.00 -0.10 0.30 -0.75 4.63 4.08 3ewoA1 HIS 100 HB2 0.03 0.15 0.00 -0.04 3.26 3.40 3ewoA1 HIS 100 HB3 0.01 -0.00 0.10 -0.04 3.20 3.27 3ewoA1 HIS 100 HD2 -0.00 -0.00 -0.22 -0.04 6.97 6.70 3ewoA1 HIS 100 HE1 -0.01 -0.04 0.04 -0.04 7.75 7.70 3ewoA1 GLY 101 H -0.53 0.06 0.18 -0.55 8.43 7.59 3ewoA1 GLY 101 HA2 -0.29 -0.03 0.36 -0.51 4.01 3.53 3ewoA1 GLY 101 HA3 -0.16 0.12 0.47 -0.51 4.01 3.93 3ewoA1 ASP 102 H -0.10 0.45 -0.29 -0.55 8.40 7.92 3ewoA1 ASP 102 HA -0.06 0.03 0.42 -0.75 4.63 4.27 3ewoA1 ASP 102 HB2 -0.06 -0.02 0.09 -0.04 2.71 2.68 3ewoA1 ASP 102 HB3 -0.05 0.06 0.05 -0.04 2.70 2.72 3ewoA1 SER 103 H -0.04 0.11 0.17 -0.55 8.46 8.15 3ewoA1 SER 103 HA -0.04 0.07 0.57 -0.75 4.49 4.33 3ewoA1 SER 103 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.94 3ewoA1 SER 103 HB3 -0.03 0.06 0.13 -0.04 3.93 4.04 3ewoA1 ASN 104 H -0.03 0.14 0.16 -0.55 8.53 8.26 3ewoA1 ASN 104 HA -0.02 -0.01 0.34 -0.75 4.76 4.33 3ewoA1 ASN 104 HB2 -0.02 -0.00 -0.26 -0.04 2.88 2.56 3ewoA1 ASN 104 HB3 -0.02 0.17 0.08 -0.04 2.79 2.98 3ewoA1 ASN 104 HD21 -0.01 0.04 0.00 -0.04 7.03 7.03 3ewoA1 ASN 104 HD22 -0.01 0.07 -0.01 -0.04 7.74 7.75 3ewoA1 LEU 105 H -0.03 0.16 -0.21 -0.55 8.37 7.73 3ewoA1 LEU 105 HA -0.02 0.12 0.15 -0.75 4.35 3.84 3ewoA1 LEU 105 HB2 -0.05 0.24 0.02 -0.04 1.64 1.80 3ewoA1 LEU 105 HB3 -0.04 -0.07 0.03 -0.04 1.64 1.52 3ewoA1 LEU 105 HG -0.01 -0.03 -0.24 -0.04 1.64 1.32 3ewoA1 LEU 105 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 3ewoA1 LEU 105 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 3ewoA1 ARG 106 H -0.02 0.07 -0.19 -0.55 8.46 7.77 3ewoA1 ARG 106 HA 0.00 0.08 0.27 -0.75 4.34 3.94 3ewoA1 ARG 106 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 3ewoA1 ARG 106 HB3 -0.01 0.09 -0.02 -0.04 1.80 1.82 3ewoA1 ARG 106 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.64 3ewoA1 ARG 106 HG3 -0.02 -0.09 -0.01 -0.04 1.67 1.52 3ewoA1 ARG 106 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 3ewoA1 ARG 106 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 3ewoA1 GLU 107 H -0.01 0.04 -0.13 -0.55 8.60 7.96 3ewoA1 GLU 107 HA 0.01 0.06 0.46 -0.75 4.29 4.06 3ewoA1 GLU 107 HB2 -0.00 0.03 0.12 -0.04 2.09 2.19 3ewoA1 GLU 107 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 3ewoA1 GLU 107 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 3ewoA1 GLU 107 HG3 -0.00 -0.08 0.03 -0.04 2.34 2.24 3ewoA1 LYS 108 H -0.00 0.47 -0.22 -0.55 8.42 8.11 3ewoA1 LYS 108 HA 0.00 0.06 0.47 -0.75 4.32 4.10 3ewoA1 LYS 108 HB2 -0.01 0.03 0.07 -0.04 1.87 1.93 3ewoA1 LYS 108 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 3ewoA1 LYS 108 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.38 3ewoA1 LYS 108 HG3 -0.01 0.07 0.01 -0.04 1.46 1.49 3ewoA1 LYS 108 HD2 -0.02 0.02 -0.16 -0.04 1.69 1.49 3ewoA1 LYS 108 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.51 3ewoA1 LYS 108 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3ewoA1 LYS 108 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 3ewoA1 LEU 109 H 0.02 0.64 0.02 -0.55 8.37 8.51 3ewoA1 LEU 109 HA 0.03 -0.01 0.59 -0.75 4.35 4.21 3ewoA1 LEU 109 HB2 0.05 0.09 0.16 -0.04 1.64 1.90 3ewoA1 LEU 109 HB3 0.16 -0.03 -0.06 -0.04 1.64 1.67 3ewoA1 LEU 109 HG 0.03 0.09 0.02 -0.04 1.64 1.74 3ewoA1 LEU 109 HD13 0.03 -0.04 -0.26 -0.04 0.93 0.62 3ewoA1 LEU 109 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 3ewoA1 VAL 110 H 0.04 0.62 0.02 -0.55 8.24 8.37 3ewoA1 VAL 110 HA 0.06 0.07 0.51 -0.75 4.13 4.02 3ewoA1 VAL 110 HB 0.02 0.05 0.10 -0.04 2.12 2.25 3ewoA1 VAL 110 HG13 0.00 0.01 -0.11 -0.04 0.97 0.84 3ewoA1 VAL 110 HG23 -0.00 0.06 0.06 -0.04 0.95 1.02 3ewoA1 ALA 111 H 0.03 0.50 -0.19 -0.55 8.40 8.19 3ewoA1 ALA 111 HA 0.03 0.03 0.39 -0.75 4.34 4.04 3ewoA1 ALA 111 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3ewoA1 ALA 112 H 0.01 0.41 -0.24 -0.55 8.40 8.04 3ewoA1 ALA 112 HA -0.02 0.06 0.42 -0.75 4.34 4.05 3ewoA1 ALA 112 HB3 -0.11 0.02 0.09 -0.04 1.41 1.37 3ewoA1 TYR 113 H 0.05 0.54 -0.07 -0.55 8.29 8.25 3ewoA1 TYR 113 HA -0.01 -0.02 0.40 -0.75 4.56 4.18 3ewoA1 TYR 113 HB2 -0.21 0.14 0.12 -0.04 3.06 3.06 3ewoA1 TYR 113 HB3 -0.62 0.01 0.00 -0.04 2.98 2.34 3ewoA1 TYR 113 HD2 -0.11 0.10 -0.09 -0.04 7.15 7.01 3ewoA1 TYR 113 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 3ewoA1 LYS 114 H 0.08 0.53 -0.22 -0.55 8.42 8.27 3ewoA1 LYS 114 HA 0.18 0.05 0.34 -0.75 4.32 4.13 3ewoA1 LYS 114 HB2 0.05 0.03 0.15 -0.04 1.87 2.07 3ewoA1 LYS 114 HB3 0.06 -0.03 -0.01 -0.04 1.79 1.77 3ewoA1 LYS 114 HG2 0.09 0.06 0.07 -0.04 1.46 1.64 3ewoA1 LYS 114 HG3 0.05 -0.02 0.07 -0.04 1.46 1.52 3ewoA1 LYS 114 HD2 0.04 -0.06 -0.06 -0.04 1.69 1.56 3ewoA1 LYS 114 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 3ewoA1 LYS 114 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 3ewoA1 LYS 114 HE3 0.02 -0.11 -0.06 -0.04 2.99 2.81 3ewoA1 SER 115 H 0.06 0.33 -0.50 -0.55 8.46 7.80 3ewoA1 SER 115 HA 0.05 0.06 0.43 -0.75 4.49 4.27 3ewoA1 SER 115 HB2 0.03 -0.08 0.07 -0.04 3.95 3.93 3ewoA1 SER 115 HB3 0.03 0.16 0.13 -0.04 3.93 4.21 3ewoA1 VAL 116 H 0.11 0.37 -0.43 -0.55 8.24 7.74 3ewoA1 VAL 116 HA 0.09 -0.06 0.39 -0.75 4.13 3.79 3ewoA1 VAL 116 HB 0.27 0.36 0.11 -0.04 2.12 2.81 3ewoA1 VAL 116 HG13 -0.05 -0.05 -0.19 -0.04 0.97 0.63 3ewoA1 VAL 116 HG23 0.14 -0.02 0.02 -0.04 0.95 1.05 3ewoA1 LEU 117 H 0.03 0.31 -0.38 -0.55 8.37 7.79 3ewoA1 LEU 117 HA -0.13 -0.05 0.18 -0.75 4.35 3.60 3ewoA1 LEU 117 HB2 0.02 0.23 0.10 -0.04 1.64 1.95 3ewoA1 LEU 117 HB3 0.02 -0.07 -0.09 -0.04 1.64 1.46 3ewoA1 LEU 117 HG -0.36 -0.04 -0.07 -0.04 1.64 1.13 3ewoA1 LEU 117 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 3ewoA1 LEU 117 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3ewoA1 VAL 118 H 0.32 0.20 0.12 -0.55 8.24 8.33 3ewoA1 VAL 118 HA 0.07 0.16 0.79 -0.75 4.13 4.41 3ewoA1 VAL 118 HB 0.09 -0.09 -0.01 -0.04 2.12 2.07 3ewoA1 VAL 118 HG13 0.01 0.02 -0.16 -0.04 0.97 0.81 3ewoA1 VAL 118 HG23 0.12 0.09 -0.22 -0.04 0.95 0.90 3ewoA1 GLY 119 H 0.03 0.16 0.08 -0.55 8.43 8.16 3ewoA1 GLY 119 HA2 0.02 0.01 0.38 -0.51 4.01 3.92 3ewoA1 GLY 119 HA3 0.01 0.03 0.33 -0.51 4.01 3.88 3ewoA1 GLY 120 H -0.00 0.12 0.20 -0.55 8.43 8.20 3ewoA1 GLY 120 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 3ewoA1 GLY 120 HA3 -0.03 0.24 0.72 -0.51 4.01 4.43 3ewoA1 VAL 121 H -0.02 0.43 0.04 -0.55 8.24 8.14 3ewoA1 VAL 121 HA -0.17 0.08 0.91 -0.75 4.13 4.20 3ewoA1 VAL 121 HB -0.10 0.14 0.08 -0.04 2.12 2.21 3ewoA1 VAL 121 HG13 -0.83 -0.04 -0.15 -0.04 0.97 -0.09 3ewoA1 VAL 121 HG23 -0.12 0.01 -0.28 -0.04 0.95 0.51 3ewoA1 VAL 122 H -0.21 0.06 0.17 -0.55 8.24 7.71 3ewoA1 VAL 122 HA -0.01 0.30 1.11 -0.75 4.13 4.77 3ewoA1 VAL 122 HB -0.08 0.03 0.10 -0.04 2.12 2.13 3ewoA1 VAL 122 HG13 -0.06 -0.00 -0.16 -0.04 0.97 0.71 3ewoA1 VAL 122 HG23 -0.13 0.01 -0.21 -0.04 0.95 0.58 3ewoA1 ASN 123 H -0.38 -0.00 0.21 -0.55 8.53 7.82 3ewoA1 ASN 123 HA -0.50 0.27 1.14 -0.75 4.76 4.91 3ewoA1 ASN 123 HB2 -0.41 0.11 0.33 -0.04 2.88 2.87 3ewoA1 ASN 123 HB3 -1.86 0.01 0.04 -0.04 2.79 0.94 3ewoA1 ASN 123 HD21 -0.07 -0.04 0.07 -0.04 7.03 6.95 3ewoA1 ASN 123 HD22 -0.09 0.35 0.21 -0.04 7.74 8.16 3ewoA1 TYR 124 H -0.17 0.62 0.38 -0.55 8.29 8.56 3ewoA1 TYR 124 HA 0.04 0.27 1.12 -0.75 4.56 5.23 3ewoA1 TYR 124 HB2 -0.09 0.00 0.04 -0.04 3.06 2.97 3ewoA1 TYR 124 HB3 0.04 -0.03 -0.10 -0.04 2.98 2.85 3ewoA1 TYR 124 HD2 -0.10 0.07 -0.20 -0.04 7.15 6.88 3ewoA1 TYR 124 HE2 -0.08 0.16 -0.15 -0.04 6.85 6.73 3ewoA1 VAL 125 H 0.26 0.69 0.39 -0.55 8.24 9.03 3ewoA1 VAL 125 HA 0.21 0.23 1.06 -0.75 4.13 4.88 3ewoA1 VAL 125 HB 0.13 -0.04 0.18 -0.04 2.12 2.34 3ewoA1 VAL 125 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 3ewoA1 VAL 125 HG23 -0.32 -0.00 -0.18 -0.04 0.95 0.41 3ewoA1 VAL 126 H 0.31 0.73 0.28 -0.55 8.24 9.01 3ewoA1 VAL 126 HA 0.24 0.14 0.69 -0.75 4.13 4.45 3ewoA1 VAL 126 HB 0.24 -0.06 -0.00 -0.04 2.12 2.25 3ewoA1 VAL 126 HG13 0.36 0.07 -0.05 -0.04 0.97 1.30 3ewoA1 VAL 126 HG23 0.30 0.03 -0.27 -0.04 0.95 0.96 3ewoA1 PRO 127 HA -0.88 0.28 0.85 -0.51 4.44 4.18 3ewoA1 PRO 127 HB2 -0.25 -0.09 0.01 -0.04 2.28 1.91 3ewoA1 PRO 127 HB3 -0.53 0.01 0.09 -0.04 2.02 1.55 3ewoA1 PRO 127 HG2 -0.06 -0.05 -0.18 -0.04 2.03 1.69 3ewoA1 PRO 127 HG3 0.01 0.00 -0.04 -0.04 2.03 1.96 3ewoA1 PRO 127 HD2 0.08 0.09 0.18 -0.04 3.68 3.99 3ewoA1 PRO 127 HD3 0.18 0.40 0.28 -0.04 3.65 4.47 3ewoA1 VAL 128 H -0.17 0.13 0.17 -0.55 8.24 7.82 3ewoA1 VAL 128 HA 0.11 0.17 0.65 -0.75 4.13 4.30 3ewoA1 VAL 128 HB 0.03 -0.13 0.21 -0.04 2.12 2.20 3ewoA1 VAL 128 HG13 0.04 0.02 -0.02 -0.04 0.97 0.96 3ewoA1 VAL 128 HG23 0.02 0.04 0.01 -0.04 0.95 0.97 3ewoA1 LEU 129 H 0.13 0.33 0.08 -0.55 8.37 8.37 3ewoA1 LEU 129 HA -0.07 -0.06 0.24 -0.75 4.35 3.70 3ewoA1 LEU 129 HB2 -0.39 0.03 0.06 -0.04 1.64 1.30 3ewoA1 LEU 129 HB3 -0.18 0.00 0.01 -0.04 1.64 1.44 3ewoA1 LEU 129 HG -0.38 0.12 0.00 -0.04 1.64 1.34 3ewoA1 LEU 129 HD13 -0.78 0.03 -0.14 -0.04 0.93 -0.00 3ewoA1 LEU 129 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 3ewoA1 SER 130 H -0.02 0.11 0.17 -0.55 8.46 8.17 3ewoA1 SER 130 HA 0.18 -0.02 0.33 -0.75 4.49 4.23 3ewoA1 SER 130 HB2 0.09 0.16 -0.25 -0.04 3.95 3.91 3ewoA1 SER 130 HB3 0.17 0.00 0.04 -0.04 3.93 4.10 3ewoA1 SER 131 H 0.04 0.41 -0.52 -0.55 8.46 7.84 3ewoA1 SER 131 HA 0.09 0.31 0.67 -0.75 4.49 4.81 3ewoA1 SER 131 HB2 0.08 -0.09 0.15 -0.04 3.95 4.05 3ewoA1 SER 131 HB3 0.05 0.06 -0.06 -0.04 3.93 3.94 3ewoA1 GLY 132 H 0.01 -0.00 -0.16 -0.55 8.43 7.73 3ewoA1 GLY 132 HA2 0.05 0.25 0.87 -0.51 4.01 4.67 3ewoA1 GLY 132 HA3 0.00 -0.11 0.44 -0.51 4.01 3.84 3ewoA1 ILE 133 H -0.02 0.07 0.11 -0.55 8.25 7.87 3ewoA1 ILE 133 HA 0.08 0.13 0.37 -0.75 4.18 4.00 3ewoA1 ILE 133 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 3ewoA1 ILE 133 HG12 0.22 0.07 -0.13 -0.04 1.49 1.61 3ewoA1 ILE 133 HG13 0.10 0.04 0.07 -0.04 1.21 1.38 3ewoA1 ILE 133 HG23 -0.09 -0.00 -0.02 -0.04 0.93 0.78 3ewoA1 ILE 133 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.92 3ewoA1 PHE 134 H 0.12 -0.10 -0.35 -0.55 8.34 7.46 3ewoA1 PHE 134 HA 0.04 0.11 0.43 -0.75 4.62 4.45 3ewoA1 PHE 134 HB2 0.03 -0.21 0.06 -0.04 3.15 2.99 3ewoA1 PHE 134 HB3 0.03 0.20 0.19 -0.04 3.06 3.44 3ewoA1 PHE 134 HD2 0.03 -0.01 -0.21 -0.04 7.28 7.05 3ewoA1 PHE 134 HE2 0.03 0.02 0.01 -0.04 7.38 7.40 3ewoA1 PHE 134 HZ 0.04 -0.08 0.08 -0.04 7.32 7.32 3ewoA1 GLY 135 H 0.16 0.22 -0.45 -0.55 8.43 7.82 3ewoA1 GLY 135 HA2 0.08 0.08 0.20 -0.51 4.01 3.87 3ewoA1 GLY 135 HA3 0.09 0.03 0.17 -0.51 4.01 3.80 3ewoA1 VAL 136 H 0.14 0.59 -0.08 -0.55 8.24 8.34 3ewoA1 VAL 136 HA 0.13 0.01 0.60 -0.75 4.13 4.13 3ewoA1 VAL 136 HB 0.09 0.04 -0.22 -0.04 2.12 1.98 3ewoA1 VAL 136 HG13 0.03 0.01 -0.18 -0.04 0.97 0.78 3ewoA1 VAL 136 HG23 0.09 0.03 -0.30 -0.04 0.95 0.72 3ewoA1 ASP 137 H 0.04 0.12 0.14 -0.55 8.40 8.15 3ewoA1 ASP 137 HA -0.03 0.07 0.47 -0.75 4.63 4.39 3ewoA1 ASP 137 HB2 -0.05 0.13 0.17 -0.04 2.71 2.92 3ewoA1 ASP 137 HB3 -0.10 -0.04 0.18 -0.04 2.70 2.71 3ewoA1 PHE 138 H 0.05 0.19 0.22 -0.55 8.34 8.26 3ewoA1 PHE 138 HA -0.17 0.13 0.37 -0.75 4.62 4.20 3ewoA1 PHE 138 HB2 -0.67 0.00 0.10 -0.04 3.15 2.55 3ewoA1 PHE 138 HB3 -0.63 0.08 0.17 -0.04 3.06 2.64 3ewoA1 PHE 138 HD2 -0.16 0.05 -0.05 -0.04 7.28 7.08 3ewoA1 PHE 138 HE2 -0.02 0.08 -0.05 -0.04 7.38 7.35 3ewoA1 PHE 138 HZ -0.02 0.06 -0.07 -0.04 7.32 7.24 3ewoA1 LYS 139 H -1.05 0.05 -0.31 -0.55 8.42 6.55 3ewoA1 LYS 139 HA -0.76 0.13 0.45 -0.75 4.32 3.40 3ewoA1 LYS 139 HB2 -0.62 -0.04 0.03 -0.04 1.87 1.19 3ewoA1 LYS 139 HB3 -0.81 0.10 -0.03 -0.04 1.79 1.01 3ewoA1 LYS 139 HG2 -1.85 0.05 -0.02 -0.04 1.46 -0.40 3ewoA1 LYS 139 HG3 -1.80 -0.09 0.01 -0.04 1.46 -0.46 3ewoA1 LYS 139 HD2 -0.49 -0.00 -0.01 -0.04 1.69 1.15 3ewoA1 LYS 139 HD3 -0.57 0.07 -0.02 -0.04 1.68 1.11 3ewoA1 LYS 139 HE2 -0.28 0.01 -0.02 -0.04 2.99 2.65 3ewoA1 LYS 139 HE3 -0.31 -0.03 -0.01 -0.04 2.99 2.59 3ewoA1 ILE 140 H -0.23 0.11 -0.16 -0.55 8.25 7.42 3ewoA1 ILE 140 HA -0.06 0.09 0.48 -0.75 4.18 3.93 3ewoA1 ILE 140 HB -0.06 0.08 0.00 -0.04 1.89 1.87 3ewoA1 ILE 140 HG12 -0.08 0.06 0.00 -0.04 1.49 1.43 3ewoA1 ILE 140 HG13 -0.15 -0.11 0.04 -0.04 1.21 0.95 3ewoA1 ILE 140 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 3ewoA1 ILE 140 HD13 -0.06 -0.00 0.02 -0.04 0.88 0.79 3ewoA1 SER 141 H -0.04 0.38 -0.26 -0.55 8.46 8.00 3ewoA1 SER 141 HA 0.12 0.05 0.44 -0.75 4.49 4.35 3ewoA1 SER 141 HB2 0.07 0.03 -0.06 -0.04 3.95 3.95 3ewoA1 SER 141 HB3 0.07 -0.01 0.04 -0.04 3.93 3.99 3ewoA1 ILE 142 H 0.03 0.56 -0.09 -0.55 8.25 8.20 3ewoA1 ILE 142 HA -0.05 0.03 0.51 -0.75 4.18 3.92 3ewoA1 ILE 142 HB 0.30 0.05 0.13 -0.04 1.89 2.34 3ewoA1 ILE 142 HG12 0.11 -0.01 0.01 -0.04 1.49 1.55 3ewoA1 ILE 142 HG13 0.11 0.01 0.10 -0.04 1.21 1.39 3ewoA1 ILE 142 HG23 0.24 0.00 -0.12 -0.04 0.93 1.01 3ewoA1 ILE 142 HD13 0.33 -0.04 -0.03 -0.04 0.88 1.10 3ewoA1 ASP 143 H 0.07 0.64 -0.03 -0.55 8.40 8.53 3ewoA1 ASP 143 HA -0.01 0.06 0.58 -0.75 4.63 4.50 3ewoA1 ASP 143 HB2 -0.01 0.01 0.08 -0.04 2.71 2.76 3ewoA1 ASP 143 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.63 3ewoA1 ALA 144 H -0.04 0.62 -0.21 -0.55 8.40 8.23 3ewoA1 ALA 144 HA -0.06 -0.02 0.48 -0.75 4.34 3.99 3ewoA1 ALA 144 HB3 0.06 0.04 -0.00 -0.04 1.41 1.46 3ewoA1 MET 145 H -0.46 0.42 -0.27 -0.55 8.47 7.62 3ewoA1 MET 145 HA -1.22 0.02 0.39 -0.75 4.52 2.95 3ewoA1 MET 145 HB2 -1.56 -0.02 0.11 -0.04 2.15 0.63 3ewoA1 MET 145 HB3 -0.43 0.13 0.17 -0.04 2.03 1.85 3ewoA1 MET 145 HG2 -0.37 0.01 -0.17 -0.04 2.63 2.06 3ewoA1 MET 145 HG3 -0.83 -0.01 -0.00 -0.04 2.56 1.68 3ewoA1 MET 145 HE3 -0.13 -0.00 -0.05 -0.04 2.10 1.87 3ewoA1 ARG 146 H -0.17 0.44 -0.08 -0.55 8.46 8.10 3ewoA1 ARG 146 HA 0.14 0.02 0.31 -0.75 4.34 4.06 3ewoA1 ARG 146 HB2 -0.04 0.06 0.15 -0.04 1.90 2.03 3ewoA1 ARG 146 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 3ewoA1 ARG 146 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.58 3ewoA1 ARG 146 HG3 -0.04 0.12 0.04 -0.04 1.67 1.76 3ewoA1 ARG 146 HD2 -0.27 -0.03 -0.04 -0.04 3.22 2.83 3ewoA1 ARG 146 HD3 -0.12 -0.01 0.00 -0.04 3.22 3.05 3ewoA1 GLU 147 H -0.08 0.44 -0.19 -0.55 8.60 8.23 3ewoA1 GLU 147 HA -0.00 0.02 0.54 -0.75 4.29 4.09 3ewoA1 GLU 147 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.05 3ewoA1 GLU 147 HB3 -0.06 0.09 0.15 -0.04 1.99 2.14 3ewoA1 GLU 147 HG2 -0.02 0.05 -0.24 -0.04 2.34 2.08 3ewoA1 GLU 147 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 3ewoA1 ALA 148 H -0.18 0.57 -0.07 -0.55 8.40 8.18 3ewoA1 ALA 148 HA -0.01 -0.00 0.49 -0.75 4.34 4.06 3ewoA1 ALA 148 HB3 -0.27 -0.00 0.08 -0.04 1.41 1.18 3ewoA1 PHE 149 H -0.05 0.43 -0.22 -0.55 8.34 7.96 3ewoA1 PHE 149 HA -0.00 0.14 0.39 -0.75 4.62 4.39 3ewoA1 PHE 149 HB2 0.11 0.04 -0.02 -0.04 3.15 3.23 3ewoA1 PHE 149 HB3 -0.03 -0.08 0.01 -0.04 3.06 2.92 3ewoA1 PHE 149 HD2 0.08 0.03 -0.26 -0.04 7.28 7.09 3ewoA1 PHE 149 HE2 0.04 0.07 -0.13 -0.04 7.38 7.33 3ewoA1 PHE 149 HZ 0.09 -0.03 -0.05 -0.04 7.32 7.29 3ewoA1 LYS 150 H 0.12 0.28 -0.27 -0.55 8.42 8.00 3ewoA1 LYS 150 HA 0.12 -0.08 0.43 -0.75 4.32 4.03 3ewoA1 LYS 150 HB2 0.07 0.23 0.21 -0.04 1.87 2.35 3ewoA1 LYS 150 HB3 0.06 0.05 0.09 -0.04 1.79 1.94 3ewoA1 LYS 150 HG2 0.05 -0.02 -0.09 -0.04 1.46 1.36 3ewoA1 LYS 150 HG3 0.06 -0.05 0.07 -0.04 1.46 1.50 3ewoA1 LYS 150 HD2 0.03 0.02 0.00 -0.04 1.69 1.71 3ewoA1 LYS 150 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 3ewoA1 LYS 150 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 3ewoA1 LYS 150 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 3ewoA1 GLY 151 H 0.08 0.09 0.21 -0.55 8.43 8.26 3ewoA1 GLY 151 HA2 0.09 -0.05 0.37 -0.51 4.01 3.92 3ewoA1 GLY 151 HA3 0.06 0.12 0.52 -0.51 4.01 4.20 3ewoA1 CYS 152 H 0.06 0.43 -0.21 -0.55 8.50 8.23 3ewoA1 CYS 152 HA 0.01 0.04 0.33 -0.75 4.58 4.21 3ewoA1 CYS 152 HB2 0.01 0.34 0.18 -0.04 2.97 3.46 3ewoA1 CYS 152 HB3 -0.07 -0.09 -0.10 -0.04 2.97 2.67 3ewoA1 ALA 153 H -0.03 0.16 0.11 -0.55 8.40 8.10 3ewoA1 ALA 153 HA -0.04 0.07 0.44 -0.75 4.34 4.05 3ewoA1 ALA 153 HB3 -0.07 0.05 0.10 -0.04 1.41 1.44 3ewoA1 ILE 154 H -0.10 0.39 -0.10 -0.55 8.25 7.89 3ewoA1 ILE 154 HA -0.06 0.18 0.71 -0.75 4.18 4.26 3ewoA1 ILE 154 HB 0.04 0.16 0.13 -0.04 1.89 2.18 3ewoA1 ILE 154 HG12 -0.25 -0.00 -0.11 -0.04 1.49 1.08 3ewoA1 ILE 154 HG13 -0.32 -0.04 -0.38 -0.04 1.21 0.42 3ewoA1 ILE 154 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.61 3ewoA1 ILE 154 HD13 -0.83 -0.01 -0.15 -0.04 0.88 -0.15 3ewoA1 ARG 155 H -0.12 0.68 0.42 -0.55 8.46 8.88 3ewoA1 ARG 155 HA -0.06 0.24 1.12 -0.75 4.34 4.88 3ewoA1 ARG 155 HB2 -0.45 -0.10 0.19 -0.04 1.90 1.50 3ewoA1 ARG 155 HB3 0.10 -0.01 0.03 -0.04 1.80 1.88 3ewoA1 ARG 155 HG2 0.00 0.05 -0.01 -0.04 1.67 1.68 3ewoA1 ARG 155 HG3 -0.08 0.01 -0.10 -0.04 1.67 1.46 3ewoA1 ARG 155 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 3ewoA1 ARG 155 HD3 0.20 -0.01 -0.03 -0.04 3.22 3.34 3ewoA1 VAL 156 H -0.00 0.78 0.37 -0.55 8.24 8.84 3ewoA1 VAL 156 HA 0.11 0.24 1.05 -0.75 4.13 4.77 3ewoA1 VAL 156 HB 0.05 -0.01 0.13 -0.04 2.12 2.25 3ewoA1 VAL 156 HG13 0.32 -0.03 -0.24 -0.04 0.97 0.97 3ewoA1 VAL 156 HG23 -0.30 0.01 -0.26 -0.04 0.95 0.36 3ewoA1 LEU 157 H 0.29 0.74 0.33 -0.55 8.37 9.18 3ewoA1 LEU 157 HA 0.11 0.18 0.91 -0.75 4.35 4.80 3ewoA1 LEU 157 HB2 0.05 0.01 -0.01 -0.04 1.64 1.65 3ewoA1 LEU 157 HB3 0.15 0.00 0.21 -0.04 1.64 1.96 3ewoA1 LEU 157 HG 0.03 -0.07 -0.30 -0.04 1.64 1.26 3ewoA1 LEU 157 HD13 -0.04 0.03 -0.43 -0.04 0.93 0.45 3ewoA1 LEU 157 HD23 -0.28 0.00 -0.13 -0.04 0.89 0.43 3ewoA1 LEU 158 H -0.01 0.65 0.30 -0.55 8.37 8.76 3ewoA1 LEU 158 HA 0.07 0.28 0.78 -0.75 4.35 4.73 3ewoA1 LEU 158 HB2 -0.21 0.03 0.06 -0.04 1.64 1.47 3ewoA1 LEU 158 HB3 -0.38 0.01 0.18 -0.04 1.64 1.40 3ewoA1 LEU 158 HG -0.09 -0.06 -0.34 -0.04 1.64 1.10 3ewoA1 LEU 158 HD13 -0.04 0.05 -0.10 -0.04 0.93 0.80 3ewoA1 LEU 158 HD23 -0.23 -0.02 -0.09 -0.04 0.89 0.51 3ewoA1 PHE 159 H -0.16 0.55 0.38 -0.55 8.34 8.56 3ewoA1 PHE 159 HA -0.03 0.25 1.11 -0.75 4.62 5.20 3ewoA1 PHE 159 HB2 -0.04 0.05 0.06 -0.04 3.15 3.17 3ewoA1 PHE 159 HB3 -0.04 0.03 -0.30 -0.04 3.06 2.71 3ewoA1 PHE 159 HD2 -0.01 0.07 -0.25 -0.04 7.28 7.04 3ewoA1 PHE 159 HE2 0.00 0.01 -0.25 -0.04 7.38 7.10 3ewoA1 PHE 159 HZ -0.01 0.03 -0.06 -0.04 7.32 7.24 3ewoA1 SER 160 H 0.14 0.58 0.37 -0.55 8.46 9.02 3ewoA1 SER 160 HA -0.07 0.04 0.60 -0.75 4.49 4.31 3ewoA1 SER 160 HB2 0.02 0.16 -0.05 -0.04 3.95 4.04 3ewoA1 SER 160 HB3 -0.02 0.09 -0.06 -0.04 3.93 3.91 3ewoA1 LEU 161 H -0.04 0.13 0.19 -0.55 8.37 8.11 3ewoA1 LEU 161 HA -0.01 0.13 0.70 -0.75 4.35 4.42 3ewoA1 LEU 161 HB2 -0.07 -0.03 0.13 -0.04 1.64 1.64 3ewoA1 LEU 161 HB3 -0.05 0.04 0.06 -0.04 1.64 1.65 3ewoA1 LEU 161 HG 0.03 -0.00 0.03 -0.04 1.64 1.66 3ewoA1 LEU 161 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 3ewoA1 LEU 161 HD23 0.00 0.00 -0.14 -0.04 0.89 0.72 3ewoA1 SER 162 H -0.25 0.04 -0.13 -0.55 8.46 7.57 3ewoA1 SER 162 HA -0.19 0.21 0.70 -0.75 4.49 4.46 3ewoA1 SER 162 HB2 -0.46 0.11 0.03 -0.04 3.95 3.59 3ewoA1 SER 162 HB3 -1.18 -0.00 0.15 -0.04 3.93 2.86 3ewoA1 GLN 163 H -0.10 0.27 0.19 -0.55 8.47 8.29 3ewoA1 GLN 163 HA -0.03 0.10 0.40 -0.75 4.36 4.08 3ewoA1 GLN 163 HB2 -0.03 0.08 0.14 -0.04 2.15 2.30 3ewoA1 GLN 163 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 3ewoA1 GLN 163 HG2 -0.00 0.08 0.00 -0.04 2.40 2.44 3ewoA1 GLN 163 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.25 3ewoA1 GLN 163 HE21 0.03 0.07 -0.04 -0.04 6.97 6.99 3ewoA1 GLN 163 HE22 0.03 -0.08 -0.00 -0.04 7.69 7.60 3ewoA1 GLU 164 H -0.11 0.10 -0.14 -0.55 8.60 7.91 3ewoA1 GLU 164 HA 0.03 0.11 0.33 -0.75 4.29 4.00 3ewoA1 GLU 164 HB2 -0.06 0.03 0.08 -0.04 2.09 2.11 3ewoA1 GLU 164 HB3 -0.22 -0.04 -0.00 -0.04 1.99 1.68 3ewoA1 GLU 164 HG2 0.12 -0.01 -0.13 -0.04 2.34 2.28 3ewoA1 GLU 164 HG3 0.11 0.05 0.02 -0.04 2.34 2.47 3ewoA1 HIS 165 H -0.17 0.14 -0.39 -0.55 8.41 7.45 3ewoA1 HIS 165 HA -0.32 0.04 0.35 -0.75 4.63 3.95 3ewoA1 HIS 165 HB2 -0.14 0.17 0.11 -0.04 3.26 3.36 3ewoA1 HIS 165 HB3 -0.07 0.06 -0.02 -0.04 3.20 3.12 3ewoA1 HIS 165 HD2 -1.44 -0.06 -0.09 -0.04 6.97 5.33 3ewoA1 HIS 165 HE1 -0.07 0.08 0.05 -0.04 7.75 7.77 3ewoA1 ILE 166 H 0.06 0.28 -0.15 -0.55 8.25 7.89 3ewoA1 ILE 166 HA 0.15 0.08 0.39 -0.75 4.18 4.05 3ewoA1 ILE 166 HB 0.05 0.05 0.10 -0.04 1.89 2.05 3ewoA1 ILE 166 HG12 0.03 0.02 -0.09 -0.04 1.49 1.40 3ewoA1 ILE 166 HG13 0.03 0.00 -0.24 -0.04 1.21 0.96 3ewoA1 ILE 166 HG23 0.07 0.01 -0.16 -0.04 0.93 0.81 3ewoA1 ILE 166 HD13 0.03 -0.01 -0.27 -0.04 0.88 0.59 3ewoA1 ASP 167 H 0.08 0.70 -0.00 -0.55 8.40 8.63 3ewoA1 ASP 167 HA 0.07 0.03 0.42 -0.75 4.63 4.40 3ewoA1 ASP 167 HB2 0.10 0.03 0.08 -0.04 2.71 2.88 3ewoA1 ASP 167 HB3 0.08 0.00 -0.03 -0.04 2.70 2.71 3ewoA1 TYR 168 H 0.30 0.45 -0.32 -0.55 8.29 8.17 3ewoA1 TYR 168 HA 0.09 0.05 0.51 -0.75 4.56 4.45 3ewoA1 TYR 168 HB2 0.40 -0.02 0.08 -0.04 3.06 3.47 3ewoA1 TYR 168 HB3 0.34 0.13 0.09 -0.04 2.98 3.49 3ewoA1 TYR 168 HD2 0.10 0.03 -0.09 -0.04 7.15 7.15 3ewoA1 TYR 168 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 3ewoA1 PHE 169 H 0.30 0.42 -0.11 -0.55 8.34 8.40 3ewoA1 PHE 169 HA -0.19 0.03 0.54 -0.75 4.62 4.24 3ewoA1 PHE 169 HB2 -0.00 -0.04 0.08 -0.04 3.15 3.15 3ewoA1 PHE 169 HB3 -0.01 0.08 0.13 -0.04 3.06 3.22 3ewoA1 PHE 169 HD2 -0.14 -0.01 -0.14 -0.04 7.28 6.95 3ewoA1 PHE 169 HE2 -0.50 0.02 -0.12 -0.04 7.38 6.74 3ewoA1 PHE 169 HZ -0.83 0.02 -0.07 -0.04 7.32 6.40 3ewoA1 ASP 170 H 0.05 0.46 -0.18 -0.55 8.40 8.18 3ewoA1 ASP 170 HA -0.21 0.06 0.45 -0.75 4.63 4.18 3ewoA1 ASP 170 HB2 -0.01 0.12 0.10 -0.04 2.71 2.87 3ewoA1 ASP 170 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.63 3ewoA1 ALA 171 H -0.20 0.36 -0.35 -0.55 8.40 7.67 3ewoA1 ALA 171 HA -0.15 0.02 0.44 -0.75 4.34 3.90 3ewoA1 ALA 171 HB3 -0.18 0.03 0.10 -0.04 1.41 1.32 3ewoA1 THR 172 H -0.52 0.36 -0.39 -0.55 8.28 7.19 3ewoA1 THR 172 HA -0.31 0.04 0.65 -0.75 4.39 4.03 3ewoA1 THR 172 HB -0.30 -0.05 0.10 -0.04 4.32 4.03 3ewoA1 THR 172 HG23 -0.55 0.03 -0.01 -0.04 1.22 0.65 3ewoA1 CYS 173 H -0.37 0.31 -0.50 -0.55 8.50 7.39 3ewoA1 CYS 173 HA -0.21 0.11 0.56 -0.75 4.58 4.29 3ewoA1 CYS 173 HB2 -0.22 0.18 0.10 -0.04 2.97 2.98 3ewoA1 CYS 173 HB3 -0.13 -0.04 0.11 -0.04 2.97 2.86 3ewoA1 LYS 174 H -0.17 0.15 -0.54 -0.55 8.42 7.30 3ewoA1 LYS 174 HA -0.08 0.07 0.12 -0.75 4.32 3.68 3ewoA1 LYS 174 HB2 -0.10 0.02 0.10 -0.04 1.87 1.85 3ewoA1 LYS 174 HB3 -0.08 0.04 0.05 -0.04 1.79 1.76 3ewoA1 LYS 174 HG2 -0.05 -0.00 0.02 -0.04 1.46 1.39 3ewoA1 LYS 174 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.34 3ewoA1 LYS 174 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 3ewoA1 LYS 174 HD3 -0.04 0.02 0.03 -0.04 1.68 1.64 3ewoA1 LYS 174 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3ewoA1 LYS 174 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92