============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 12 1.000 20.316 23.369 31.564 -99.200 -91.000 PHE 14 1.000 17.786 18.677 28.343 -99.200 -91.000 HIS 24 0.900 6.817 27.659 30.099 -99.200 -91.000 PHE 25 1.000 0.173 24.593 29.243 -99.200 -91.000 HIS 32 0.900 10.982 9.189 18.350 -99.200 -91.000 PHE 35 1.000 6.055 9.911 20.069 -99.200 -91.000 PHE 43 1.000 -0.674 18.911 28.007 -99.200 -91.000 TYR 52 0.840 18.982 32.338 26.593 -99.200 -91.000 PHE 65 1.000 8.197 20.571 16.460 -99.200 -91.000 TYR 75 0.840 -2.310 12.651 36.113 -99.200 -91.000 TRP 122 1.040 12.110 29.447 29.561 -99.200 -91.000 TRP6 122 1.020 12.296 27.441 28.345 -99.200 -91.000 PHE 134 1.000 16.783 36.255 29.421 -99.200 -91.000 PHE 137 1.000 22.336 26.320 35.573 -99.200 -91.000 HIS 180 0.900 17.986 8.343 36.242 -99.200 -91.000 PHE 185 1.000 3.673 15.937 44.598 -99.200 -91.000 PHE 196 1.000 7.287 14.470 46.947 -99.200 -91.000 PHE 197 1.000 12.198 16.714 39.863 -99.200 -91.000 PHE 203 1.000 5.640 5.913 34.814 -99.200 -91.000 TRP 206 1.040 2.872 3.560 28.612 -99.200 -91.000 TRP6 206 1.020 3.218 5.903 28.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fy3A1 ILE 1 HA 0.00 -0.05 0.11 -0.75 4.18 3.49 1fy3A1 ILE 1 HB -0.04 -0.00 -0.18 -0.04 1.89 1.62 1fy3A1 ILE 1 HG12 -0.03 -0.12 -0.18 -0.04 1.49 1.11 1fy3A1 ILE 1 HG13 -0.07 0.14 -0.14 -0.04 1.21 1.09 1fy3A1 ILE 1 HG23 -0.04 -0.05 -0.48 -0.04 0.93 0.32 1fy3A1 ILE 1 HD13 0.01 -0.03 -0.32 -0.04 0.88 0.50 1fy3A1 VAL 2 H -0.00 0.70 0.08 -0.55 8.24 8.46 1fy3A1 VAL 2 HA -0.01 0.20 1.01 -0.75 4.13 4.58 1fy3A1 VAL 2 HB 0.00 0.12 -0.18 -0.04 2.12 2.02 1fy3A1 VAL 2 HG13 0.01 -0.03 -0.57 -0.04 0.97 0.33 1fy3A1 VAL 2 HG23 -0.00 0.00 -0.27 -0.04 0.95 0.64 1fy3A1 GLY 3 H -0.02 0.17 0.13 -0.55 8.43 8.16 1fy3A1 GLY 3 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.83 1fy3A1 GLY 3 HA3 -0.03 0.22 0.55 -0.51 4.01 4.24 1fy3A1 GLY 4 H -0.06 0.07 -0.36 -0.55 8.43 7.53 1fy3A1 GLY 4 HA2 -0.19 0.15 0.79 -0.51 4.01 4.25 1fy3A1 GLY 4 HA3 -0.15 0.02 0.01 -0.51 4.01 3.37 1fy3A1 ARG 5 H -0.52 0.66 0.36 -0.55 8.46 8.40 1fy3A1 ARG 5 HA -0.12 0.13 0.91 -0.75 4.34 4.50 1fy3A1 ARG 5 HB2 -0.29 -0.01 -0.04 -0.04 1.90 1.53 1fy3A1 ARG 5 HB3 -0.88 0.01 0.08 -0.04 1.80 0.96 1fy3A1 ARG 5 HG2 0.08 0.27 -0.08 -0.04 1.67 1.90 1fy3A1 ARG 5 HG3 -0.03 -0.07 0.11 -0.04 1.67 1.63 1fy3A1 ARG 5 HD2 0.15 -0.01 -0.03 -0.04 3.22 3.28 1fy3A1 ARG 5 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 1fy3A1 LYS 6 H 0.00 0.09 0.15 -0.55 8.42 8.11 1fy3A1 LYS 6 HA 0.08 0.18 0.62 -0.75 4.32 4.45 1fy3A1 LYS 6 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 1fy3A1 LYS 6 HB3 0.02 -0.07 0.14 -0.04 1.79 1.84 1fy3A1 LYS 6 HG2 0.03 0.22 -0.20 -0.04 1.46 1.47 1fy3A1 LYS 6 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1fy3A1 LYS 6 HD2 -0.16 -0.05 0.00 -0.04 1.69 1.44 1fy3A1 LYS 6 HD3 -0.14 -0.05 -0.02 -0.04 1.68 1.43 1fy3A1 LYS 6 HE2 -0.44 0.09 -0.01 -0.04 2.99 2.59 1fy3A1 LYS 6 HE3 -1.94 -0.05 -0.02 -0.04 2.99 0.94 1fy3A1 ALA 7 H 0.18 0.70 0.29 -0.55 8.40 9.02 1fy3A1 ALA 7 HA 0.30 0.04 0.55 -0.75 4.34 4.48 1fy3A1 ALA 7 HB3 0.26 -0.01 -0.07 -0.04 1.41 1.55 1fy3A1 ARG 8 H -0.00 0.09 0.13 -0.55 8.46 8.11 1fy3A1 ARG 8 HA 0.02 0.16 0.72 -0.75 4.34 4.49 1fy3A1 ARG 8 HB2 -0.11 -0.03 0.04 -0.04 1.90 1.76 1fy3A1 ARG 8 HB3 -0.11 0.07 0.08 -0.04 1.80 1.79 1fy3A1 ARG 8 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.60 1fy3A1 ARG 8 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1fy3A1 ARG 8 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1fy3A1 ARG 8 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.10 1fy3A1 PRO 9 HA -0.29 0.06 0.42 -0.51 4.44 4.12 1fy3A1 PRO 9 HB2 -0.26 0.04 -0.01 -0.04 2.28 2.01 1fy3A1 PRO 9 HB3 -0.47 0.02 0.07 -0.04 2.02 1.60 1fy3A1 PRO 9 HG2 -0.35 0.03 0.07 -0.04 2.03 1.74 1fy3A1 PRO 9 HG3 -1.02 0.02 0.07 -0.04 2.03 1.06 1fy3A1 PRO 9 HD2 -0.26 0.09 0.20 -0.04 3.68 3.66 1fy3A1 PRO 9 HD3 -0.53 0.19 0.18 -0.04 3.65 3.44 1fy3A1 ARG 10 H 0.02 0.19 0.12 -0.55 8.46 8.24 1fy3A1 ARG 10 HA -0.04 0.06 0.27 -0.75 4.34 3.88 1fy3A1 ARG 10 HB2 -0.09 0.12 0.01 -0.04 1.90 1.89 1fy3A1 ARG 10 HB3 -0.06 0.18 0.17 -0.04 1.80 2.05 1fy3A1 ARG 10 HG2 -0.02 0.01 -0.10 -0.04 1.67 1.52 1fy3A1 ARG 10 HG3 -0.08 -0.10 -0.50 -0.04 1.67 0.95 1fy3A1 ARG 10 HD2 -0.02 0.12 -0.51 -0.04 3.22 2.76 1fy3A1 ARG 10 HD3 -0.03 -0.08 -0.18 -0.04 3.22 2.89 1fy3A1 GLN 11 H -0.14 0.44 -0.59 -0.55 8.47 7.64 1fy3A1 GLN 11 HA -0.37 0.07 0.39 -0.75 4.36 3.69 1fy3A1 GLN 11 HB2 -0.30 -0.05 0.05 -0.04 2.15 1.81 1fy3A1 GLN 11 HB3 -0.39 0.00 0.05 -0.04 2.02 1.64 1fy3A1 GLN 11 HG2 -2.21 0.00 -0.20 -0.04 2.40 -0.05 1fy3A1 GLN 11 HG3 -0.73 0.02 0.04 -0.04 2.39 1.67 1fy3A1 GLN 11 HE21 -0.87 0.01 -0.05 -0.04 6.97 6.01 1fy3A1 GLN 11 HE22 -0.80 0.00 -0.06 -0.04 7.69 6.79 1fy3A1 PHE 12 H -0.16 0.09 -0.35 -0.55 8.34 7.37 1fy3A1 PHE 12 HA -0.57 0.18 0.70 -0.75 4.62 4.17 1fy3A1 PHE 12 HB2 -0.39 0.01 0.12 -0.04 3.15 2.85 1fy3A1 PHE 12 HB3 -0.80 -0.01 0.10 -0.04 3.06 2.30 1fy3A1 PHE 12 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.09 1fy3A1 PHE 12 HE2 -0.28 -0.02 -0.15 -0.04 7.38 6.90 1fy3A1 PHE 12 HZ -0.89 -0.02 -0.15 -0.04 7.32 6.22 1fy3A1 PRO 13 HA -0.06 0.15 0.36 -0.51 4.44 4.38 1fy3A1 PRO 13 HB2 0.02 -0.11 -0.23 -0.04 2.28 1.92 1fy3A1 PRO 13 HB3 -0.03 0.13 -0.01 -0.04 2.02 2.08 1fy3A1 PRO 13 HG2 0.05 -0.03 -0.10 -0.04 2.03 1.91 1fy3A1 PRO 13 HG3 -0.05 0.16 -0.01 -0.04 2.03 2.10 1fy3A1 PRO 13 HD2 -0.18 0.04 0.02 -0.04 3.68 3.52 1fy3A1 PRO 13 HD3 -0.22 0.38 -0.61 -0.04 3.65 3.16 1fy3A1 PHE 14 H -0.92 0.04 -0.51 -0.55 8.34 6.40 1fy3A1 PHE 14 HA 0.08 0.33 0.87 -0.75 4.62 5.14 1fy3A1 PHE 14 HB2 0.07 -0.08 0.18 -0.04 3.15 3.27 1fy3A1 PHE 14 HB3 0.06 0.06 -0.16 -0.04 3.06 2.97 1fy3A1 PHE 14 HD2 0.07 0.03 -0.22 -0.04 7.28 7.11 1fy3A1 PHE 14 HE2 0.08 0.03 -0.03 -0.04 7.38 7.42 1fy3A1 PHE 14 HZ 0.28 -0.02 -0.05 -0.04 7.32 7.48 1fy3A1 LEU 15 H -0.29 0.37 -0.10 -0.55 8.37 7.80 1fy3A1 LEU 15 HA 0.25 0.14 0.63 -0.75 4.35 4.61 1fy3A1 LEU 15 HB2 0.00 0.16 0.20 -0.04 1.64 1.96 1fy3A1 LEU 15 HB3 0.26 -0.01 -0.07 -0.04 1.64 1.78 1fy3A1 LEU 15 HG -0.29 -0.07 0.11 -0.04 1.64 1.34 1fy3A1 LEU 15 HD13 -0.52 -0.03 -0.08 -0.04 0.93 0.26 1fy3A1 LEU 15 HD23 0.13 0.01 0.15 -0.04 0.89 1.14 1fy3A1 ALA 16 H 0.27 0.51 0.38 -0.55 8.40 9.01 1fy3A1 ALA 16 HA 0.19 0.29 0.97 -0.75 4.34 5.03 1fy3A1 ALA 16 HB3 0.12 -0.05 -0.26 -0.04 1.41 1.18 1fy3A1 SER 17 H 0.05 0.77 0.31 -0.55 8.46 9.04 1fy3A1 SER 17 HA 0.12 0.19 0.95 -0.75 4.49 5.00 1fy3A1 SER 17 HB2 -0.94 0.01 -0.01 -0.04 3.95 2.98 1fy3A1 SER 17 HB3 -0.29 0.00 0.15 -0.04 3.93 3.75 1fy3A1 ILE 18 H -0.30 0.83 0.33 -0.55 8.25 8.55 1fy3A1 ILE 18 HA -0.11 0.19 0.95 -0.75 4.18 4.45 1fy3A1 ILE 18 HB -0.84 -0.09 0.07 -0.04 1.89 1.00 1fy3A1 ILE 18 HG12 -0.14 0.11 -0.36 -0.04 1.49 1.06 1fy3A1 ILE 18 HG13 -0.09 0.03 -0.26 -0.04 1.21 0.85 1fy3A1 ILE 18 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.75 1fy3A1 ILE 18 HD13 0.04 -0.03 -0.34 -0.04 0.88 0.51 1fy3A1 GLN 19 H -0.02 0.60 0.28 -0.55 8.47 8.79 1fy3A1 GLN 19 HA 0.08 0.32 0.94 -0.75 4.36 4.94 1fy3A1 GLN 19 HB2 0.02 -0.07 -0.18 -0.04 2.15 1.88 1fy3A1 GLN 19 HB3 0.03 -0.10 -0.55 -0.04 2.02 1.36 1fy3A1 GLN 19 HG2 -0.06 0.00 -0.62 -0.04 2.40 1.68 1fy3A1 GLN 19 HG3 -0.07 0.10 -0.50 -0.04 2.39 1.88 1fy3A1 GLN 19 HE21 -0.16 0.08 -0.09 -0.04 6.97 6.77 1fy3A1 GLN 19 HE22 -0.20 -0.05 -0.15 -0.04 7.69 7.25 1fy3A1 ASN 20 H 0.21 0.80 0.20 -0.55 8.53 9.19 1fy3A1 ASN 20 HA 0.10 0.22 1.07 -0.75 4.76 5.40 1fy3A1 ASN 20 HB2 -0.24 0.04 -0.02 -0.04 2.88 2.62 1fy3A1 ASN 20 HB3 -0.12 0.01 0.14 -0.04 2.79 2.78 1fy3A1 ASN 20 HD21 -0.04 -0.03 0.05 -0.04 7.03 6.97 1fy3A1 ASN 20 HD22 -0.00 0.20 0.18 -0.04 7.74 8.07 1fy3A1 GLN 21 H 0.03 0.28 0.11 -0.55 8.47 8.35 1fy3A1 GLN 21 HA 0.01 0.04 0.32 -0.75 4.36 3.97 1fy3A1 GLN 21 HB2 -0.01 0.15 0.07 -0.04 2.15 2.32 1fy3A1 GLN 21 HB3 -0.00 -0.01 0.20 -0.04 2.02 2.16 1fy3A1 GLN 21 HG2 -0.01 0.02 -0.09 -0.04 2.40 2.27 1fy3A1 GLN 21 HG3 -0.01 0.00 -0.01 -0.04 2.39 2.33 1fy3A1 GLN 21 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1fy3A1 GLN 21 HE22 -0.00 0.07 0.04 -0.04 7.69 7.75 1fy3A1 GLY 22 H 0.03 0.05 -0.36 -0.55 8.43 7.60 1fy3A1 GLY 22 HA2 -0.00 -0.00 0.13 -0.51 4.01 3.62 1fy3A1 GLY 22 HA3 -0.01 0.10 0.28 -0.51 4.01 3.88 1fy3A1 ARG 23 H 0.04 0.41 -0.67 -0.55 8.46 7.68 1fy3A1 ARG 23 HA 0.02 0.12 0.78 -0.75 4.34 4.51 1fy3A1 ARG 23 HB2 0.01 0.04 0.00 -0.04 1.90 1.91 1fy3A1 ARG 23 HB3 0.04 0.08 0.14 -0.04 1.80 2.02 1fy3A1 ARG 23 HG2 0.07 0.13 -0.29 -0.04 1.67 1.55 1fy3A1 ARG 23 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.61 1fy3A1 ARG 23 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 1fy3A1 ARG 23 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1fy3A1 HIS 24 H 0.07 0.17 0.11 -0.55 8.41 8.22 1fy3A1 HIS 24 HA -0.08 0.12 0.40 -0.75 4.63 4.31 1fy3A1 HIS 24 HB2 -0.23 0.00 0.04 -0.04 3.26 3.03 1fy3A1 HIS 24 HB3 -0.10 -0.02 0.13 -0.04 3.20 3.16 1fy3A1 HIS 24 HD2 0.03 -0.05 -0.34 -0.04 6.97 6.56 1fy3A1 HIS 24 HE1 0.20 0.02 -0.03 -0.04 7.75 7.89 1fy3A1 PHE 25 H -0.59 0.64 0.50 -0.55 8.34 8.34 1fy3A1 PHE 25 HA -0.09 0.17 1.03 -0.75 4.62 4.98 1fy3A1 PHE 25 HB2 -0.12 -0.06 0.14 -0.04 3.15 3.07 1fy3A1 PHE 25 HB3 -0.11 0.02 -0.07 -0.04 3.06 2.86 1fy3A1 PHE 25 HD2 -0.18 -0.01 -0.06 -0.04 7.28 6.99 1fy3A1 PHE 25 HE2 -0.42 0.11 -0.34 -0.04 7.38 6.69 1fy3A1 PHE 25 HZ -0.40 -0.03 -0.22 -0.04 7.32 6.63 1fy3A1 CYS 26 H -1.11 0.32 0.39 -0.55 8.50 7.55 1fy3A1 CYS 26 HA -0.19 0.06 0.67 -0.75 4.58 4.37 1fy3A1 CYS 26 HB2 -0.96 -0.08 -0.12 -0.04 2.97 1.77 1fy3A1 CYS 26 HB3 -0.27 0.14 0.04 -0.04 2.97 2.84 1fy3A1 GLY 27 H 0.00 0.57 0.15 -0.55 8.43 8.60 1fy3A1 GLY 27 HA2 0.19 0.28 1.02 -0.51 4.01 4.99 1fy3A1 GLY 27 HA3 0.20 -0.04 0.37 -0.51 4.01 4.03 1fy3A1 GLY 28 H 0.20 0.33 0.38 -0.55 8.43 8.78 1fy3A1 GLY 28 HA2 0.11 0.40 0.52 -0.51 4.01 4.53 1fy3A1 GLY 28 HA3 0.10 -0.03 0.35 -0.51 4.01 3.91 1fy3A1 ALA 29 H 0.11 0.53 0.40 -0.55 8.40 8.89 1fy3A1 ALA 29 HA 0.24 0.35 1.05 -0.75 4.34 5.22 1fy3A1 ALA 29 HB3 0.13 -0.00 0.02 -0.04 1.41 1.51 1fy3A1 LEU 30 H 0.20 0.64 0.35 -0.55 8.37 9.02 1fy3A1 LEU 30 HA 0.07 0.12 0.81 -0.75 4.35 4.60 1fy3A1 LEU 30 HB2 0.09 0.02 0.11 -0.04 1.64 1.82 1fy3A1 LEU 30 HB3 0.13 0.16 0.28 -0.04 1.64 2.17 1fy3A1 LEU 30 HG 0.05 -0.15 -0.23 -0.04 1.64 1.27 1fy3A1 LEU 30 HD13 -0.05 0.06 -0.05 -0.04 0.93 0.85 1fy3A1 LEU 30 HD23 0.04 -0.01 -0.31 -0.04 0.89 0.56 1fy3A1 ILE 31 H 0.10 0.55 0.45 -0.55 8.25 8.80 1fy3A1 ILE 31 HA 0.04 0.22 0.97 -0.75 4.18 4.66 1fy3A1 ILE 31 HB 0.02 -0.01 0.13 -0.04 1.89 2.00 1fy3A1 ILE 31 HG12 0.08 -0.02 -0.10 -0.04 1.49 1.41 1fy3A1 ILE 31 HG13 0.11 0.02 -0.21 -0.04 1.21 1.09 1fy3A1 ILE 31 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 1fy3A1 ILE 31 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 1fy3A1 HIS 32 H 0.15 0.37 0.24 -0.55 8.41 8.62 1fy3A1 HIS 32 HA 0.04 0.11 0.52 -0.75 4.63 4.54 1fy3A1 HIS 32 HB2 0.04 0.23 -0.13 -0.04 3.26 3.36 1fy3A1 HIS 32 HB3 0.22 -0.06 -0.03 -0.04 3.20 3.29 1fy3A1 HIS 32 HD2 0.00 0.06 0.03 -0.04 6.97 7.02 1fy3A1 HIS 32 HE1 0.12 0.07 0.00 -0.04 7.75 7.90 1fy3A1 ALA 33 H -0.48 0.20 0.13 -0.55 8.40 7.72 1fy3A1 ALA 33 HA -0.04 0.11 0.36 -0.75 4.34 4.02 1fy3A1 ALA 33 HB3 -0.11 0.03 0.13 -0.04 1.41 1.42 1fy3A1 ARG 34 H 0.85 -0.01 -0.43 -0.55 8.46 8.32 1fy3A1 ARG 34 HA -0.15 0.31 1.00 -0.75 4.34 4.74 1fy3A1 ARG 34 HB2 0.12 -0.07 -0.12 -0.04 1.90 1.79 1fy3A1 ARG 34 HB3 -0.09 0.04 -0.02 -0.04 1.80 1.69 1fy3A1 ARG 34 HG2 -0.47 -0.03 0.11 -0.04 1.67 1.23 1fy3A1 ARG 34 HG3 -0.14 0.03 -0.21 -0.04 1.67 1.31 1fy3A1 ARG 34 HD2 -0.12 0.01 -0.04 -0.04 3.22 3.03 1fy3A1 ARG 34 HD3 -0.12 0.05 -0.09 -0.04 3.22 3.02 1fy3A1 PHE 35 H 0.24 0.29 -0.10 -0.55 8.34 8.23 1fy3A1 PHE 35 HA -0.07 0.40 1.16 -0.75 4.62 5.36 1fy3A1 PHE 35 HB2 -0.05 -0.11 -0.08 -0.04 3.15 2.87 1fy3A1 PHE 35 HB3 -0.07 0.02 -0.16 -0.04 3.06 2.80 1fy3A1 PHE 35 HD2 -0.28 -0.13 -0.32 -0.04 7.28 6.50 1fy3A1 PHE 35 HE2 -0.24 0.05 -0.13 -0.04 7.38 7.02 1fy3A1 PHE 35 HZ -0.16 0.02 -0.11 -0.04 7.32 7.03 1fy3A1 VAL 36 H 0.06 0.58 0.32 -0.55 8.24 8.65 1fy3A1 VAL 36 HA 0.07 0.25 1.04 -0.75 4.13 4.74 1fy3A1 VAL 36 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 1fy3A1 VAL 36 HG13 0.07 -0.01 -0.31 -0.04 0.97 0.68 1fy3A1 VAL 36 HG23 -0.03 -0.01 -0.27 -0.04 0.95 0.60 1fy3A1 MET 37 H 0.08 0.79 0.44 -0.55 8.47 9.22 1fy3A1 MET 37 HA 0.07 0.21 1.04 -0.75 4.52 5.09 1fy3A1 MET 37 HB2 0.05 -0.04 0.07 -0.04 2.15 2.18 1fy3A1 MET 37 HB3 0.05 0.00 0.19 -0.04 2.03 2.24 1fy3A1 MET 37 HG2 0.04 0.02 -0.20 -0.04 2.63 2.45 1fy3A1 MET 37 HG3 0.05 0.02 0.07 -0.04 2.56 2.66 1fy3A1 MET 37 HE3 0.00 0.02 -0.07 -0.04 2.10 2.01 1fy3A1 THR 38 H 0.06 0.72 0.42 -0.55 8.28 8.93 1fy3A1 THR 38 HA 0.07 0.36 0.89 -0.75 4.39 4.96 1fy3A1 THR 38 HB 0.10 -0.00 -0.21 -0.04 4.32 4.16 1fy3A1 THR 38 HG23 0.18 0.00 -0.28 -0.04 1.22 1.08 1fy3A1 ALA 39 H 0.07 0.25 0.20 -0.55 8.40 8.37 1fy3A1 ALA 39 HA -0.03 0.23 0.72 -0.75 4.34 4.50 1fy3A1 ALA 39 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1fy3A1 ALA 40 H -0.21 0.13 -0.29 -0.55 8.40 7.47 1fy3A1 ALA 40 HA -0.05 0.12 0.20 -0.75 4.34 3.85 1fy3A1 ALA 40 HB3 -0.70 0.06 -0.04 -0.04 1.41 0.69 1fy3A1 SER 41 H -0.27 0.04 -0.30 -0.55 8.46 7.38 1fy3A1 SER 41 HA -0.03 0.09 0.31 -0.75 4.49 4.11 1fy3A1 SER 41 HB2 0.06 0.07 -0.03 -0.04 3.95 4.01 1fy3A1 SER 41 HB3 0.12 -0.02 0.03 -0.04 3.93 4.03 1fy3A1 CYS 42 H 0.02 0.21 -0.57 -0.55 8.50 7.62 1fy3A1 CYS 42 HA -0.02 0.04 0.29 -0.75 4.58 4.14 1fy3A1 CYS 42 HB2 0.05 0.17 -0.06 -0.04 2.97 3.10 1fy3A1 CYS 42 HB3 -0.30 -0.02 -0.08 -0.04 2.97 2.54 1fy3A1 PHE 43 H 0.19 0.38 -0.68 -0.55 8.34 7.68 1fy3A1 PHE 43 HA 0.05 0.21 0.66 -0.75 4.62 4.78 1fy3A1 PHE 43 HB2 0.02 0.01 -0.02 -0.04 3.15 3.13 1fy3A1 PHE 43 HB3 0.04 -0.01 0.04 -0.04 3.06 3.10 1fy3A1 PHE 43 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 1fy3A1 PHE 43 HE2 0.10 -0.02 -0.19 -0.04 7.38 7.23 1fy3A1 PHE 43 HZ 0.05 -0.02 -0.20 -0.04 7.32 7.10 1fy3A1 VAL 50 HA 0.07 -0.05 0.30 -0.75 4.13 3.70 1fy3A1 VAL 50 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 1fy3A1 VAL 50 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 1fy3A1 VAL 50 HG23 0.03 0.00 0.06 -0.04 0.95 1.00 1fy3A1 SER 51 H 0.14 0.17 0.21 -0.55 8.46 8.43 1fy3A1 SER 51 HA 0.16 0.19 1.01 -0.75 4.49 5.09 1fy3A1 SER 51 HB2 0.37 -0.07 0.00 -0.04 3.95 4.21 1fy3A1 SER 51 HB3 0.35 0.05 0.01 -0.04 3.93 4.30 1fy3A1 THR 52 H 0.13 0.54 0.37 -0.55 8.28 8.77 1fy3A1 THR 52 HA 0.09 0.25 1.08 -0.75 4.39 5.06 1fy3A1 THR 52 HB 0.06 0.06 0.10 -0.04 4.32 4.49 1fy3A1 THR 52 HG23 0.04 -0.02 -0.20 -0.04 1.22 1.01 1fy3A1 VAL 53 H 0.13 0.61 0.33 -0.55 8.24 8.76 1fy3A1 VAL 53 HA 0.06 0.21 1.04 -0.75 4.13 4.69 1fy3A1 VAL 53 HB 0.16 -0.05 0.02 -0.04 2.12 2.21 1fy3A1 VAL 53 HG13 0.06 -0.00 -0.31 -0.04 0.97 0.68 1fy3A1 VAL 53 HG23 0.06 0.00 -0.31 -0.04 0.95 0.66 1fy3A1 VAL 54 H 0.03 0.84 0.32 -0.55 8.24 8.89 1fy3A1 VAL 54 HA 0.11 0.26 1.30 -0.75 4.13 5.05 1fy3A1 VAL 54 HB -0.07 -0.03 0.16 -0.04 2.12 2.14 1fy3A1 VAL 54 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 1fy3A1 VAL 54 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.72 1fy3A1 LEU 55 H 0.20 0.75 0.40 -0.55 8.37 9.17 1fy3A1 LEU 55 HA 0.16 0.27 0.99 -0.75 4.35 5.02 1fy3A1 LEU 55 HB2 0.28 -0.02 0.07 -0.04 1.64 1.93 1fy3A1 LEU 55 HB3 0.16 0.06 0.11 -0.04 1.64 1.93 1fy3A1 LEU 55 HG 0.23 -0.04 -0.20 -0.04 1.64 1.59 1fy3A1 LEU 55 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1fy3A1 LEU 55 HD23 0.10 0.03 -0.17 -0.04 0.89 0.81 1fy3A1 GLY 56 H 0.15 0.33 0.24 -0.55 8.43 8.61 1fy3A1 GLY 56 HA2 0.11 0.30 0.39 -0.51 4.01 4.31 1fy3A1 GLY 56 HA3 0.10 0.26 0.50 -0.51 4.01 4.36 1fy3A1 ALA 57 H 0.17 0.08 -0.39 -0.55 8.40 7.72 1fy3A1 ALA 57 HA 0.14 0.08 0.44 -0.75 4.34 4.24 1fy3A1 ALA 57 HB3 -0.04 0.01 -0.18 -0.04 1.41 1.16 1fy3A1 TYR 58 H 0.26 0.07 -0.04 -0.55 8.29 8.04 1fy3A1 TYR 58 HA 0.34 0.21 0.82 -0.75 4.56 5.18 1fy3A1 TYR 58 HB2 0.15 0.03 -0.04 -0.04 3.06 3.16 1fy3A1 TYR 58 HB3 0.18 -0.13 0.14 -0.04 2.98 3.13 1fy3A1 TYR 58 HD2 0.21 -0.02 -0.03 -0.04 7.15 7.26 1fy3A1 TYR 58 HE2 0.01 0.01 -0.36 -0.04 6.85 6.48 1fy3A1 ASP 59 H 0.28 0.07 0.11 -0.55 8.40 8.31 1fy3A1 ASP 59 HA -0.21 0.43 0.75 -0.75 4.63 4.85 1fy3A1 ASP 59 HB2 0.26 0.04 0.03 -0.04 2.71 2.99 1fy3A1 ASP 59 HB3 0.13 -0.07 0.17 -0.04 2.70 2.90 1fy3A1 LEU 60 H -0.18 0.81 0.30 -0.55 8.37 8.75 1fy3A1 LEU 60 HA -0.28 0.04 0.31 -0.75 4.35 3.67 1fy3A1 LEU 60 HB2 -0.24 -0.07 0.10 -0.04 1.64 1.39 1fy3A1 LEU 60 HB3 -0.26 -0.01 -0.01 -0.04 1.64 1.31 1fy3A1 LEU 60 HG -0.83 0.21 0.07 -0.04 1.64 1.06 1fy3A1 LEU 60 HD13 -0.50 -0.01 -0.02 -0.04 0.93 0.35 1fy3A1 LEU 60 HD23 -1.08 -0.03 -0.05 -0.04 0.89 -0.32 1fy3A1 ARG 61 H -0.17 0.00 -0.35 -0.55 8.46 7.39 1fy3A1 ARG 61 HA -0.08 0.19 0.60 -0.75 4.34 4.30 1fy3A1 ARG 61 HB2 -0.09 -0.04 -0.03 -0.04 1.90 1.70 1fy3A1 ARG 61 HB3 -0.06 0.00 0.12 -0.04 1.80 1.83 1fy3A1 ARG 61 HG2 -0.09 0.07 -0.05 -0.04 1.67 1.55 1fy3A1 ARG 61 HG3 -0.15 -0.06 -0.00 -0.04 1.67 1.41 1fy3A1 ARG 61 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.09 1fy3A1 ARG 61 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.05 1fy3A1 ARG 62 H -0.04 0.59 -0.29 -0.55 8.46 8.16 1fy3A1 ARG 62 HA 0.00 0.14 0.92 -0.75 4.34 4.64 1fy3A1 ARG 62 HB2 0.04 -0.04 -0.03 -0.04 1.90 1.83 1fy3A1 ARG 62 HB3 0.06 0.03 0.06 -0.04 1.80 1.91 1fy3A1 ARG 62 HG2 0.08 -0.02 0.03 -0.04 1.67 1.72 1fy3A1 ARG 62 HG3 0.04 -0.20 0.11 -0.04 1.67 1.57 1fy3A1 ARG 62 HD2 0.04 -0.02 0.05 -0.04 3.22 3.25 1fy3A1 ARG 62 HD3 0.03 0.09 0.08 -0.04 3.22 3.37 1fy3A1 ARG 63 H 0.01 0.09 0.13 -0.55 8.46 8.14 1fy3A1 ARG 63 HA -0.01 0.20 0.38 -0.75 4.34 4.15 1fy3A1 ARG 63 HB2 0.01 -0.12 0.10 -0.04 1.90 1.84 1fy3A1 ARG 63 HB3 -0.00 0.04 0.00 -0.04 1.80 1.80 1fy3A1 ARG 63 HG2 -0.00 -0.01 0.08 -0.04 1.67 1.70 1fy3A1 ARG 63 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 1fy3A1 ARG 63 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1fy3A1 ARG 63 HD3 -0.01 0.07 -0.05 -0.04 3.22 3.19 1fy3A1 GLU 64 H 0.03 0.02 -0.06 -0.55 8.60 8.04 1fy3A1 GLU 64 HA 0.04 -0.04 0.30 -0.75 4.29 3.84 1fy3A1 GLU 64 HB2 0.05 0.25 -0.21 -0.04 2.09 2.14 1fy3A1 GLU 64 HB3 0.07 -0.01 0.11 -0.04 1.99 2.13 1fy3A1 GLU 64 HG2 0.10 -0.04 -0.01 -0.04 2.34 2.35 1fy3A1 GLU 64 HG3 0.06 -0.01 -0.44 -0.04 2.34 1.91 1fy3A1 ARG 65 H 0.01 0.02 -0.15 -0.55 8.46 7.79 1fy3A1 ARG 65 HA -0.00 0.23 0.35 -0.75 4.34 4.17 1fy3A1 ARG 65 HB2 0.00 -0.07 0.07 -0.04 1.90 1.85 1fy3A1 ARG 65 HB3 -0.00 0.06 0.00 -0.04 1.80 1.82 1fy3A1 ARG 65 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.67 1fy3A1 ARG 65 HG3 -0.00 0.09 -0.15 -0.04 1.67 1.56 1fy3A1 ARG 65 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1fy3A1 ARG 65 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.14 1fy3A1 GLN 66 H 0.01 -0.01 -0.19 -0.55 8.47 7.74 1fy3A1 GLN 66 HA 0.00 0.21 0.59 -0.75 4.36 4.41 1fy3A1 GLN 66 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 1fy3A1 GLN 66 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1fy3A1 GLN 66 HG2 0.00 0.00 0.01 -0.04 2.40 2.38 1fy3A1 GLN 66 HG3 0.00 0.07 0.00 -0.04 2.39 2.42 1fy3A1 GLN 66 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1fy3A1 GLN 66 HE22 0.00 0.08 -0.10 -0.04 7.69 7.63 1fy3A1 SER 67 H 0.03 0.21 -0.37 -0.55 8.46 7.78 1fy3A1 SER 67 HA 0.03 0.12 0.95 -0.75 4.49 4.83 1fy3A1 SER 67 HB2 0.03 -0.15 -0.04 -0.04 3.95 3.76 1fy3A1 SER 67 HB3 0.06 0.00 0.08 -0.04 3.93 4.03 1fy3A1 ARG 68 H 0.03 0.40 0.13 -0.55 8.46 8.47 1fy3A1 ARG 68 HA 0.06 0.24 0.70 -0.75 4.34 4.58 1fy3A1 ARG 68 HB2 0.00 0.02 0.01 -0.04 1.90 1.89 1fy3A1 ARG 68 HB3 0.01 -0.06 -0.12 -0.04 1.80 1.59 1fy3A1 ARG 68 HG2 0.05 -0.03 -0.36 -0.04 1.67 1.29 1fy3A1 ARG 68 HG3 0.04 -0.06 -0.07 -0.04 1.67 1.55 1fy3A1 ARG 68 HD2 -0.00 0.25 -0.05 -0.04 3.22 3.38 1fy3A1 ARG 68 HD3 -0.01 -0.07 -0.11 -0.04 3.22 2.98 1fy3A1 GLN 69 H 0.06 0.68 0.29 -0.55 8.47 8.96 1fy3A1 GLN 69 HA -0.12 0.11 0.78 -0.75 4.36 4.36 1fy3A1 GLN 69 HB2 0.23 -0.04 0.06 -0.04 2.15 2.36 1fy3A1 GLN 69 HB3 -0.15 -0.01 0.01 -0.04 2.02 1.84 1fy3A1 GLN 69 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 1fy3A1 GLN 69 HG3 0.05 0.09 -0.41 -0.04 2.39 2.08 1fy3A1 GLN 69 HE21 0.10 0.63 0.15 -0.04 6.97 7.81 1fy3A1 GLN 69 HE22 0.08 0.01 -0.07 -0.04 7.69 7.67 1fy3A1 THR 70 H -0.35 0.19 0.16 -0.55 8.28 7.73 1fy3A1 THR 70 HA -0.03 0.34 1.20 -0.75 4.39 5.15 1fy3A1 THR 70 HB -0.13 -0.03 0.06 -0.04 4.32 4.17 1fy3A1 THR 70 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.05 1fy3A1 PHE 71 H 0.17 0.52 0.38 -0.55 8.34 8.85 1fy3A1 PHE 71 HA -0.00 0.13 0.89 -0.75 4.62 4.89 1fy3A1 PHE 71 HB2 -0.00 -0.01 -0.00 -0.04 3.15 3.10 1fy3A1 PHE 71 HB3 -0.02 -0.13 0.19 -0.04 3.06 3.06 1fy3A1 PHE 71 HD2 -0.00 0.01 -0.11 -0.04 7.28 7.14 1fy3A1 PHE 71 HE2 0.01 0.06 -0.32 -0.04 7.38 7.08 1fy3A1 PHE 71 HZ 0.01 -0.08 -0.07 -0.04 7.32 7.13 1fy3A1 SER 72 H 0.12 0.10 0.24 -0.55 8.46 8.37 1fy3A1 SER 72 HA 0.07 0.22 0.83 -0.75 4.49 4.86 1fy3A1 SER 72 HB2 0.04 0.00 0.06 -0.04 3.95 4.02 1fy3A1 SER 72 HB3 0.04 0.10 0.06 -0.04 3.93 4.09 1fy3A1 ILE 73 H 0.05 0.25 0.16 -0.55 8.25 8.17 1fy3A1 ILE 73 HA -0.01 0.22 0.78 -0.75 4.18 4.41 1fy3A1 ILE 73 HB 0.02 0.00 0.12 -0.04 1.89 1.99 1fy3A1 ILE 73 HG12 0.01 -0.00 -0.22 -0.04 1.49 1.23 1fy3A1 ILE 73 HG13 0.07 -0.06 -0.28 -0.04 1.21 0.90 1fy3A1 ILE 73 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 1fy3A1 ILE 73 HD13 0.11 -0.00 -0.17 -0.04 0.88 0.77 1fy3A1 SER 74 H -0.06 0.76 0.21 -0.55 8.46 8.83 1fy3A1 SER 74 HA -0.01 0.10 0.67 -0.75 4.49 4.49 1fy3A1 SER 74 HB2 -0.07 0.00 -0.07 -0.04 3.95 3.77 1fy3A1 SER 74 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 1fy3A1 SER 75 H -0.05 0.27 0.14 -0.55 8.46 8.26 1fy3A1 SER 75 HA -0.01 0.11 0.45 -0.75 4.49 4.28 1fy3A1 SER 75 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 1fy3A1 SER 75 HB3 -0.00 0.08 -0.20 -0.04 3.93 3.76 1fy3A1 MET 76 H -0.01 0.29 0.21 -0.55 8.47 8.41 1fy3A1 MET 76 HA -0.03 0.35 1.10 -0.75 4.52 5.19 1fy3A1 MET 76 HB2 -0.07 -0.01 0.05 -0.04 2.15 2.08 1fy3A1 MET 76 HB3 -0.16 -0.02 -0.02 -0.04 2.03 1.79 1fy3A1 MET 76 HG2 -0.22 0.05 -0.22 -0.04 2.63 2.20 1fy3A1 MET 76 HG3 -0.11 -0.04 -0.25 -0.04 2.56 2.12 1fy3A1 MET 76 HE3 -0.04 -0.00 -0.04 -0.04 2.10 1.98 1fy3A1 SER 77 H 0.07 0.55 0.38 -0.55 8.46 8.91 1fy3A1 SER 77 HA 0.16 0.22 1.08 -0.75 4.49 5.19 1fy3A1 SER 77 HB2 0.08 -0.09 0.04 -0.04 3.95 3.94 1fy3A1 SER 77 HB3 0.25 0.03 0.02 -0.04 3.93 4.19 1fy3A1 GLU 78 H 0.28 0.29 0.25 -0.55 8.60 8.87 1fy3A1 GLU 78 HA 0.08 0.23 0.85 -0.75 4.29 4.69 1fy3A1 GLU 78 HB2 -0.01 -0.08 0.17 -0.04 2.09 2.13 1fy3A1 GLU 78 HB3 0.02 0.10 0.10 -0.04 1.99 2.17 1fy3A1 GLU 78 HG2 0.08 0.04 -0.04 -0.04 2.34 2.39 1fy3A1 GLU 78 HG3 0.10 -0.02 0.02 -0.04 2.34 2.40 1fy3A1 ASN 79 H -0.50 0.28 0.10 -0.55 8.53 7.86 1fy3A1 ASN 79 HA -0.33 0.24 1.09 -0.75 4.76 5.00 1fy3A1 ASN 79 HB2 -3.33 0.02 -0.10 -0.04 2.88 -0.57 1fy3A1 ASN 79 HB3 -0.89 0.00 0.17 -0.04 2.79 2.02 1fy3A1 ASN 79 HD21 -0.23 0.00 0.01 -0.04 7.03 6.77 1fy3A1 ASN 79 HD22 -0.30 -0.02 0.04 -0.04 7.74 7.42 1fy3A1 GLY 80 H -0.05 0.18 -0.03 -0.55 8.43 7.98 1fy3A1 GLY 80 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1fy3A1 GLY 80 HA3 -0.03 0.09 0.50 -0.51 4.01 4.06 1fy3A1 TYR 81 H 0.10 -0.05 -0.07 -0.55 8.29 7.71 1fy3A1 TYR 81 HA -0.02 0.34 0.42 -0.75 4.56 4.53 1fy3A1 TYR 81 HB2 -0.04 0.04 0.13 -0.04 3.06 3.15 1fy3A1 TYR 81 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.93 1fy3A1 TYR 81 HD2 0.01 0.14 -0.35 -0.04 7.15 6.91 1fy3A1 TYR 81 HE2 0.02 0.04 -0.26 -0.04 6.85 6.62 1fy3A1 ASP 82 H -0.29 0.78 0.20 -0.55 8.40 8.53 1fy3A1 ASP 82 HA -0.38 0.24 0.98 -0.75 4.63 4.72 1fy3A1 ASP 82 HB2 -0.12 0.17 -0.07 -0.04 2.71 2.64 1fy3A1 ASP 82 HB3 -0.14 -0.10 0.15 -0.04 2.70 2.58 1fy3A1 PRO 83 HA -0.33 0.10 0.36 -0.51 4.44 4.06 1fy3A1 PRO 83 HB2 -0.13 0.01 0.04 -0.04 2.28 2.17 1fy3A1 PRO 83 HB3 -0.04 0.11 0.03 -0.04 2.02 2.08 1fy3A1 PRO 83 HG2 -0.13 0.07 0.05 -0.04 2.03 1.98 1fy3A1 PRO 83 HG3 -0.09 0.10 -0.04 -0.04 2.03 1.95 1fy3A1 PRO 83 HD2 -0.35 0.18 0.23 -0.04 3.68 3.70 1fy3A1 PRO 83 HD3 -1.16 0.21 -0.42 -0.04 3.65 2.25 1fy3A1 GLN 84 H -0.17 0.15 -0.05 -0.55 8.47 7.86 1fy3A1 GLN 84 HA -0.10 0.13 0.42 -0.75 4.36 4.06 1fy3A1 GLN 84 HB2 -0.08 0.00 0.10 -0.04 2.15 2.13 1fy3A1 GLN 84 HB3 -0.09 -0.01 0.02 -0.04 2.02 1.90 1fy3A1 GLN 84 HG2 -0.07 0.03 0.08 -0.04 2.40 2.39 1fy3A1 GLN 84 HG3 -0.06 -0.00 0.01 -0.04 2.39 2.30 1fy3A1 GLN 84 HE21 -0.06 0.00 -0.04 -0.04 6.97 6.83 1fy3A1 GLN 84 HE22 -0.06 0.00 -0.00 -0.04 7.69 7.59 1fy3A1 GLN 85 H -0.14 0.03 -0.36 -0.55 8.47 7.46 1fy3A1 GLN 85 HA -0.10 0.26 0.84 -0.75 4.36 4.60 1fy3A1 GLN 85 HB2 -0.07 -0.05 -0.01 -0.04 2.15 1.99 1fy3A1 GLN 85 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1fy3A1 GLN 85 HG2 -0.07 -0.08 -0.21 -0.04 2.40 2.01 1fy3A1 GLN 85 HG3 -0.05 0.00 -0.04 -0.04 2.39 2.26 1fy3A1 GLN 85 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 1fy3A1 GLN 85 HE22 -0.05 -0.02 -0.11 -0.04 7.69 7.47 1fy3A1 ASN 86 H -0.13 0.22 -0.46 -0.55 8.53 7.61 1fy3A1 ASN 86 HA 0.06 -0.01 0.28 -0.75 4.76 4.33 1fy3A1 ASN 86 HB2 -0.12 0.28 -0.11 -0.04 2.88 2.89 1fy3A1 ASN 86 HB3 0.10 -0.12 0.17 -0.04 2.79 2.90 1fy3A1 ASN 86 HD21 -0.73 -0.01 -0.10 -0.04 7.03 6.14 1fy3A1 ASN 86 HD22 -0.89 0.01 -0.17 -0.04 7.74 6.64 1fy3A1 LEU 87 H -0.08 0.47 -0.15 -0.55 8.37 8.07 1fy3A1 LEU 87 HA 0.11 0.14 0.82 -0.75 4.35 4.67 1fy3A1 LEU 87 HB2 -0.04 -0.09 0.05 -0.04 1.64 1.52 1fy3A1 LEU 87 HB3 0.02 0.09 -0.08 -0.04 1.64 1.63 1fy3A1 LEU 87 HG 0.01 0.05 -0.07 -0.04 1.64 1.58 1fy3A1 LEU 87 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1fy3A1 LEU 87 HD23 0.09 0.01 0.02 -0.04 0.89 0.98 1fy3A1 ASN 88 H 0.19 0.17 0.15 -0.55 8.53 8.49 1fy3A1 ASN 88 HA 0.29 0.05 0.29 -0.75 4.76 4.64 1fy3A1 ASN 88 HB2 0.13 0.24 -0.43 -0.04 2.88 2.78 1fy3A1 ASN 88 HB3 0.13 -0.02 0.03 -0.04 2.79 2.88 1fy3A1 ASN 88 HD21 0.00 -0.10 0.04 -0.04 7.03 6.93 1fy3A1 ASN 88 HD22 0.03 0.27 0.18 -0.04 7.74 8.19 1fy3A1 ASP 89 H 0.13 0.16 -0.20 -0.55 8.40 7.94 1fy3A1 ASP 89 HA -0.10 0.06 0.46 -0.75 4.63 4.30 1fy3A1 ASP 89 HB2 0.26 0.11 -0.15 -0.04 2.71 2.89 1fy3A1 ASP 89 HB3 0.10 0.03 0.15 -0.04 2.70 2.93 1fy3A1 LEU 90 H -0.21 0.55 0.22 -0.55 8.37 8.38 1fy3A1 LEU 90 HA -0.13 0.28 0.90 -0.75 4.35 4.64 1fy3A1 LEU 90 HB2 -0.55 -0.01 -0.32 -0.04 1.64 0.71 1fy3A1 LEU 90 HB3 -0.65 -0.03 -0.07 -0.04 1.64 0.85 1fy3A1 LEU 90 HG -0.06 0.10 0.03 -0.04 1.64 1.66 1fy3A1 LEU 90 HD13 -0.19 0.00 -0.11 -0.04 0.93 0.60 1fy3A1 LEU 90 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.62 1fy3A1 MET 91 H -0.01 0.79 0.32 -0.55 8.47 9.03 1fy3A1 MET 91 HA 0.10 0.32 0.93 -0.75 4.52 5.11 1fy3A1 MET 91 HB2 -0.04 -0.12 -0.33 -0.04 2.15 1.61 1fy3A1 MET 91 HB3 0.01 -0.02 -0.40 -0.04 2.03 1.58 1fy3A1 MET 91 HG2 -0.07 0.03 -0.30 -0.04 2.63 2.24 1fy3A1 MET 91 HG3 0.02 0.16 -0.03 -0.04 2.56 2.66 1fy3A1 MET 91 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.91 1fy3A1 LEU 92 H 0.17 0.64 0.36 -0.55 8.37 8.99 1fy3A1 LEU 92 HA 0.09 0.29 1.18 -0.75 4.35 5.15 1fy3A1 LEU 92 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 1fy3A1 LEU 92 HB3 0.08 0.03 -0.08 -0.04 1.64 1.63 1fy3A1 LEU 92 HG 0.20 -0.04 -0.18 -0.04 1.64 1.58 1fy3A1 LEU 92 HD13 -0.43 -0.01 -0.08 -0.04 0.93 0.37 1fy3A1 LEU 92 HD23 0.06 0.04 -0.13 -0.04 0.89 0.82 1fy3A1 LEU 93 H 0.07 0.76 0.33 -0.55 8.37 8.98 1fy3A1 LEU 93 HA -0.05 0.23 1.03 -0.75 4.35 4.81 1fy3A1 LEU 93 HB2 -0.02 -0.08 0.08 -0.04 1.64 1.57 1fy3A1 LEU 93 HB3 -0.07 0.03 -0.09 -0.04 1.64 1.47 1fy3A1 LEU 93 HG -0.04 0.02 -0.21 -0.04 1.64 1.37 1fy3A1 LEU 93 HD13 0.07 -0.00 -0.20 -0.04 0.93 0.75 1fy3A1 LEU 93 HD23 -0.44 0.01 -0.21 -0.04 0.89 0.20 1fy3A1 GLN 94 H -0.06 0.75 0.35 -0.55 8.47 8.96 1fy3A1 GLN 94 HA -0.78 0.23 0.85 -0.75 4.36 3.91 1fy3A1 GLN 94 HB2 -0.10 0.01 0.03 -0.04 2.15 2.04 1fy3A1 GLN 94 HB3 -0.15 -0.17 0.16 -0.04 2.02 1.82 1fy3A1 GLN 94 HG2 -0.38 0.24 -0.08 -0.04 2.40 2.15 1fy3A1 GLN 94 HG3 -1.19 0.04 0.06 -0.04 2.39 1.26 1fy3A1 GLN 94 HE21 -0.05 -0.05 -0.09 -0.04 6.97 6.74 1fy3A1 GLN 94 HE22 -0.16 0.13 -0.07 -0.04 7.69 7.55 1fy3A1 LEU 95 H -0.42 0.62 0.31 -0.55 8.37 8.32 1fy3A1 LEU 95 HA -0.10 0.14 0.59 -0.75 4.35 4.23 1fy3A1 LEU 95 HB2 -0.31 0.19 0.12 -0.04 1.64 1.61 1fy3A1 LEU 95 HB3 -0.32 -0.12 0.13 -0.04 1.64 1.29 1fy3A1 LEU 95 HG -0.32 0.06 -0.19 -0.04 1.64 1.14 1fy3A1 LEU 95 HD13 -0.95 0.02 -0.12 -0.04 0.93 -0.15 1fy3A1 LEU 95 HD23 -0.23 -0.02 -0.19 -0.04 0.89 0.41 1fy3A1 ASP 96 H 0.14 0.17 0.27 -0.55 8.40 8.43 1fy3A1 ASP 96 HA 0.00 0.08 0.41 -0.75 4.63 4.38 1fy3A1 ASP 96 HB2 0.04 0.01 0.11 -0.04 2.71 2.82 1fy3A1 ASP 96 HB3 0.05 -0.02 0.10 -0.04 2.70 2.79 1fy3A1 ARG 97 H 0.14 0.19 -0.24 -0.55 8.46 8.00 1fy3A1 ARG 97 HA 0.03 0.11 0.44 -0.75 4.34 4.16 1fy3A1 ARG 97 HB2 0.06 -0.07 0.14 -0.04 1.90 1.99 1fy3A1 ARG 97 HB3 0.06 0.07 -0.22 -0.04 1.80 1.67 1fy3A1 ARG 97 HG2 0.36 -0.08 -0.32 -0.04 1.67 1.58 1fy3A1 ARG 97 HG3 0.16 0.19 -0.19 -0.04 1.67 1.80 1fy3A1 ARG 97 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1fy3A1 ARG 97 HD3 0.05 -0.07 -0.12 -0.04 3.22 3.04 1fy3A1 GLU 98 H 0.05 0.09 0.09 -0.55 8.60 8.29 1fy3A1 GLU 98 HA -0.01 0.22 0.52 -0.75 4.29 4.27 1fy3A1 GLU 98 HB2 0.04 -0.06 0.06 -0.04 2.09 2.09 1fy3A1 GLU 98 HB3 0.02 0.14 -0.08 -0.04 1.99 2.04 1fy3A1 GLU 98 HG2 0.02 -0.04 -0.16 -0.04 2.34 2.12 1fy3A1 GLU 98 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.26 1fy3A1 ALA 99 H -0.04 0.60 0.34 -0.55 8.40 8.76 1fy3A1 ALA 99 HA 0.42 0.05 0.51 -0.75 4.34 4.56 1fy3A1 ALA 99 HB3 -0.02 0.00 0.03 -0.04 1.41 1.37 1fy3A1 ASN 100 H 0.15 0.13 0.13 -0.55 8.53 8.40 1fy3A1 ASN 100 HA 0.05 0.09 0.71 -0.75 4.76 4.86 1fy3A1 ASN 100 HB2 0.06 -0.00 0.09 -0.04 2.88 2.99 1fy3A1 ASN 100 HB3 0.04 0.02 -0.05 -0.04 2.79 2.76 1fy3A1 ASN 100 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1fy3A1 ASN 100 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 1fy3A1 LEU 101 H 0.03 0.11 0.13 -0.55 8.37 8.08 1fy3A1 LEU 101 HA 0.04 0.28 0.72 -0.75 4.35 4.64 1fy3A1 LEU 101 HB2 0.01 -0.07 0.19 -0.04 1.64 1.74 1fy3A1 LEU 101 HB3 0.02 0.06 0.09 -0.04 1.64 1.78 1fy3A1 LEU 101 HG 0.01 -0.01 0.04 -0.04 1.64 1.65 1fy3A1 LEU 101 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1fy3A1 LEU 101 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 1fy3A1 THR 102 H 0.04 0.40 0.36 -0.55 8.28 8.53 1fy3A1 THR 102 HA 0.02 0.17 0.81 -0.75 4.39 4.63 1fy3A1 THR 102 HB 0.02 -0.09 0.19 -0.04 4.32 4.39 1fy3A1 THR 102 HG23 0.03 0.08 -0.25 -0.04 1.22 1.04 1fy3A1 SER 103 H 0.01 0.16 0.17 -0.55 8.46 8.25 1fy3A1 SER 103 HA 0.00 0.13 0.44 -0.75 4.49 4.30 1fy3A1 SER 103 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1fy3A1 SER 103 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 1fy3A1 SER 104 H 0.02 0.00 -0.23 -0.55 8.46 7.71 1fy3A1 SER 104 HA 0.01 0.23 0.98 -0.75 4.49 4.96 1fy3A1 SER 104 HB2 0.05 0.02 0.16 -0.04 3.95 4.14 1fy3A1 SER 104 HB3 0.02 -0.09 -0.02 -0.04 3.93 3.80 1fy3A1 VAL 105 H 0.04 0.15 -0.32 -0.55 8.24 7.55 1fy3A1 VAL 105 HA 0.08 0.43 0.96 -0.75 4.13 4.84 1fy3A1 VAL 105 HB 0.08 -0.06 0.19 -0.04 2.12 2.29 1fy3A1 VAL 105 HG13 0.10 -0.02 -0.11 -0.04 0.97 0.90 1fy3A1 VAL 105 HG23 0.10 -0.04 -0.25 -0.04 0.95 0.72 1fy3A1 THR 106 H 0.10 0.54 -0.01 -0.55 8.28 8.36 1fy3A1 THR 106 HA 0.06 0.11 0.80 -0.75 4.39 4.61 1fy3A1 THR 106 HB 0.07 -0.02 0.02 -0.04 4.32 4.35 1fy3A1 THR 106 HG23 0.04 0.03 -0.29 -0.04 1.22 0.95 1fy3A1 ILE 107 H 0.06 0.11 0.07 -0.55 8.25 7.93 1fy3A1 ILE 107 HA 0.09 0.23 0.58 -0.75 4.18 4.33 1fy3A1 ILE 107 HB 0.02 -0.04 -0.00 -0.04 1.89 1.83 1fy3A1 ILE 107 HG12 0.03 -0.02 -0.42 -0.04 1.49 1.04 1fy3A1 ILE 107 HG13 0.02 -0.03 -0.25 -0.04 1.21 0.91 1fy3A1 ILE 107 HG23 0.02 -0.03 -0.48 -0.04 0.93 0.40 1fy3A1 ILE 107 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.67 1fy3A1 LEU 108 H 0.04 0.74 0.37 -0.55 8.37 8.98 1fy3A1 LEU 108 HA -0.10 0.15 0.80 -0.75 4.35 4.45 1fy3A1 LEU 108 HB2 -0.43 -0.07 0.06 -0.04 1.64 1.16 1fy3A1 LEU 108 HB3 -0.15 0.00 0.15 -0.04 1.64 1.61 1fy3A1 LEU 108 HG -0.26 0.13 -0.16 -0.04 1.64 1.30 1fy3A1 LEU 108 HD13 -0.70 -0.01 -0.07 -0.04 0.93 0.11 1fy3A1 LEU 108 HD23 -0.57 -0.03 -0.09 -0.04 0.89 0.16 1fy3A1 PRO 109 HA -0.04 0.06 0.48 -0.51 4.44 4.43 1fy3A1 PRO 109 HB2 -0.05 0.02 -0.09 -0.04 2.28 2.12 1fy3A1 PRO 109 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.03 1fy3A1 PRO 109 HG2 -0.04 0.17 0.12 -0.04 2.03 2.24 1fy3A1 PRO 109 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 1fy3A1 PRO 109 HD2 -0.09 0.11 0.31 -0.04 3.68 3.97 1fy3A1 PRO 109 HD3 -0.02 0.35 0.26 -0.04 3.65 4.20 1fy3A1 LEU 110 H -0.04 0.12 0.19 -0.55 8.37 8.09 1fy3A1 LEU 110 HA -0.11 0.13 0.95 -0.75 4.35 4.56 1fy3A1 LEU 110 HB2 -0.03 -0.04 -0.03 -0.04 1.64 1.50 1fy3A1 LEU 110 HB3 -0.04 0.07 0.04 -0.04 1.64 1.67 1fy3A1 LEU 110 HG -0.03 0.04 -0.03 -0.04 1.64 1.57 1fy3A1 LEU 110 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1fy3A1 LEU 110 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 1fy3A1 PRO 111 HA -0.11 0.08 0.47 -0.51 4.44 4.37 1fy3A1 PRO 111 HB2 -0.07 0.11 -0.07 -0.04 2.28 2.20 1fy3A1 PRO 111 HB3 -0.43 0.02 -0.01 -0.04 2.02 1.56 1fy3A1 PRO 111 HG2 -0.10 -0.08 -0.11 -0.04 2.03 1.70 1fy3A1 PRO 111 HG3 -0.52 0.01 -0.06 -0.04 2.03 1.42 1fy3A1 PRO 111 HD2 -0.11 0.09 0.14 -0.04 3.68 3.76 1fy3A1 PRO 111 HD3 -0.29 0.13 -0.03 -0.04 3.65 3.43 1fy3A1 LEU 112 H -0.01 0.09 0.14 -0.55 8.37 8.05 1fy3A1 LEU 112 HA -0.00 0.09 0.53 -0.75 4.35 4.22 1fy3A1 LEU 112 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 1fy3A1 LEU 112 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 1fy3A1 LEU 112 HG -0.00 0.01 0.07 -0.04 1.64 1.67 1fy3A1 LEU 112 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1fy3A1 LEU 112 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1fy3A1 GLN 113 H 0.01 0.08 0.14 -0.55 8.47 8.15 1fy3A1 GLN 113 HA 0.03 0.15 0.46 -0.75 4.36 4.25 1fy3A1 GLN 113 HB2 0.02 -0.10 0.14 -0.04 2.15 2.18 1fy3A1 GLN 113 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1fy3A1 GLN 113 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 1fy3A1 GLN 113 HG3 0.00 0.09 -0.16 -0.04 2.39 2.28 1fy3A1 GLN 113 HE21 -0.06 0.49 0.13 -0.04 6.97 7.49 1fy3A1 GLN 113 HE22 -0.03 -0.02 0.09 -0.04 7.69 7.69 1fy3A1 ASN 114 H 0.02 0.60 0.25 -0.55 8.53 8.86 1fy3A1 ASN 114 HA 0.02 0.00 0.25 -0.75 4.76 4.28 1fy3A1 ASN 114 HB2 0.01 0.19 -0.14 -0.04 2.88 2.90 1fy3A1 ASN 114 HB3 0.01 -0.04 0.15 -0.04 2.79 2.87 1fy3A1 ASN 114 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1fy3A1 ASN 114 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 1fy3A1 ALA 115 H 0.04 0.51 -0.27 -0.55 8.40 8.14 1fy3A1 ALA 115 HA 0.05 0.03 0.42 -0.75 4.34 4.08 1fy3A1 ALA 115 HB3 0.10 -0.03 0.06 -0.04 1.41 1.49 1fy3A1 THR 116 H 0.04 0.14 0.20 -0.55 8.28 8.11 1fy3A1 THR 116 HA 0.03 0.23 0.94 -0.75 4.39 4.83 1fy3A1 THR 116 HB -0.01 -0.03 -0.07 -0.04 4.32 4.17 1fy3A1 THR 116 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 1fy3A1 VAL 117 H -0.07 0.30 0.09 -0.55 8.24 8.00 1fy3A1 VAL 117 HA -0.16 0.10 0.79 -0.75 4.13 4.11 1fy3A1 VAL 117 HB -0.63 0.02 -0.13 -0.04 2.12 1.34 1fy3A1 VAL 117 HG13 -0.16 -0.00 0.03 -0.04 0.97 0.81 1fy3A1 VAL 117 HG23 -0.21 0.03 -0.07 -0.04 0.95 0.66 1fy3A1 GLU 118 H -0.07 0.12 0.07 -0.55 8.60 8.17 1fy3A1 GLU 118 HA -0.04 0.10 0.63 -0.75 4.29 4.22 1fy3A1 GLU 118 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.14 1fy3A1 GLU 118 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 1fy3A1 GLU 118 HG2 -0.04 -0.08 0.06 -0.04 2.34 2.24 1fy3A1 GLU 118 HG3 -0.03 0.20 -0.16 -0.04 2.34 2.31 1fy3A1 ALA 119 H -0.03 0.04 0.13 -0.55 8.40 7.99 1fy3A1 ALA 119 HA -0.04 0.13 0.25 -0.75 4.34 3.93 1fy3A1 ALA 119 HB3 -0.02 0.00 -0.11 -0.04 1.41 1.23 1fy3A1 GLY 120 H -0.03 0.73 0.23 -0.55 8.43 8.81 1fy3A1 GLY 120 HA2 -0.02 0.01 0.31 -0.51 4.01 3.81 1fy3A1 GLY 120 HA3 -0.02 0.09 0.57 -0.51 4.01 4.14 1fy3A1 THR 121 H -0.05 0.38 -0.28 -0.55 8.28 7.78 1fy3A1 THR 121 HA -0.04 0.04 0.53 -0.75 4.39 4.17 1fy3A1 THR 121 HB -0.08 -0.01 0.05 -0.04 4.32 4.24 1fy3A1 THR 121 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.92 1fy3A1 ARG 122 H -0.02 0.10 0.25 -0.55 8.46 8.23 1fy3A1 ARG 122 HA -0.02 0.26 0.86 -0.75 4.34 4.69 1fy3A1 ARG 122 HB2 -0.00 -0.08 0.21 -0.04 1.90 1.99 1fy3A1 ARG 122 HB3 0.01 0.05 0.10 -0.04 1.80 1.91 1fy3A1 ARG 122 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.67 1fy3A1 ARG 122 HG3 -0.01 0.02 0.12 -0.04 1.67 1.76 1fy3A1 ARG 122 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1fy3A1 ARG 122 HD3 0.00 -0.04 0.05 -0.04 3.22 3.20 1fy3A1 CYS 123 H -0.02 0.78 0.43 -0.55 8.50 9.14 1fy3A1 CYS 123 HA -0.01 0.15 1.05 -0.75 4.58 5.02 1fy3A1 CYS 123 HB2 -0.08 -0.06 -0.17 -0.04 2.97 2.61 1fy3A1 CYS 123 HB3 -0.08 0.06 -0.08 -0.04 2.97 2.82 1fy3A1 GLN 124 H 0.01 0.56 0.38 -0.55 8.47 8.87 1fy3A1 GLN 124 HA 0.08 0.24 0.98 -0.75 4.36 4.90 1fy3A1 GLN 124 HB2 0.17 -0.01 0.04 -0.04 2.15 2.30 1fy3A1 GLN 124 HB3 0.21 0.01 -0.04 -0.04 2.02 2.15 1fy3A1 GLN 124 HG2 0.19 0.05 0.02 -0.04 2.40 2.61 1fy3A1 GLN 124 HG3 0.12 -0.04 -0.32 -0.04 2.39 2.11 1fy3A1 GLN 124 HE21 0.25 0.00 -0.09 -0.04 6.97 7.10 1fy3A1 GLN 124 HE22 0.32 -0.02 -0.10 -0.04 7.69 7.85 1fy3A1 VAL 125 H 0.05 0.50 0.28 -0.55 8.24 8.53 1fy3A1 VAL 125 HA -0.02 0.27 0.91 -0.75 4.13 4.54 1fy3A1 VAL 125 HB 0.05 0.00 -0.11 -0.04 2.12 2.02 1fy3A1 VAL 125 HG13 0.09 0.00 -0.11 -0.04 0.97 0.92 1fy3A1 VAL 125 HG23 0.17 0.07 -0.16 -0.04 0.95 0.98 1fy3A1 ALA 126 H -0.14 0.31 0.20 -0.55 8.40 8.23 1fy3A1 ALA 126 HA -0.22 0.37 1.25 -0.75 4.34 4.98 1fy3A1 ALA 126 HB3 -1.04 -0.02 -0.01 -0.04 1.41 0.30 1fy3A1 GLY 127 H -0.27 0.67 0.43 -0.55 8.43 8.72 1fy3A1 GLY 127 HA2 -0.27 0.08 0.49 -0.51 4.01 3.81 1fy3A1 GLY 127 HA3 -0.04 -0.00 0.43 -0.51 4.01 3.89 1fy3A1 TRP 128 H 0.27 0.19 0.10 -0.55 7.97 7.98 1fy3A1 TRP 128 HA -0.11 0.29 0.81 -0.75 4.62 4.86 1fy3A1 TRP 128 HB2 -0.70 -0.04 0.03 -0.04 3.23 2.48 1fy3A1 TRP 128 HB3 -0.39 0.07 0.15 -0.04 3.23 3.02 1fy3A1 TRP 128 HD1 -0.19 0.23 -0.48 -0.04 7.22 6.74 1fy3A1 TRP 128 HE1 -0.15 0.45 -0.02 -0.04 10.20 10.44 1fy3A1 TRP 128 HE3 -0.02 0.00 -0.00 -0.04 7.59 7.52 1fy3A1 TRP 128 HZ2 0.02 0.09 -0.37 -0.04 7.44 7.15 1fy3A1 TRP 128 HZ3 0.06 0.07 -0.31 -0.04 7.13 6.91 1fy3A1 TRP 128 HH2 0.04 0.06 -0.21 -0.04 7.19 7.04 1fy3A1 GLY 129 H 0.08 -0.06 -0.43 -0.55 8.43 7.47 1fy3A1 GLY 129 HA2 0.12 0.07 0.36 -0.51 4.01 4.05 1fy3A1 GLY 129 HA3 0.08 -0.12 -0.03 -0.51 4.01 3.43 1fy3A1 SER 130 H 0.06 0.38 0.08 -0.55 8.46 8.44 1fy3A1 SER 130 HA 0.03 0.27 0.36 -0.75 4.49 4.40 1fy3A1 SER 130 HB2 0.03 -0.22 -0.03 -0.04 3.95 3.68 1fy3A1 SER 130 HB3 0.04 0.13 -0.30 -0.04 3.93 3.76 1fy3A1 GLN 131 H 0.02 0.10 0.09 -0.55 8.47 8.13 1fy3A1 GLN 131 HA 0.01 0.37 0.66 -0.75 4.36 4.65 1fy3A1 GLN 131 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1fy3A1 GLN 131 HB3 0.01 -0.08 0.09 -0.04 2.02 1.99 1fy3A1 GLN 131 HG2 0.01 -0.09 -0.01 -0.04 2.40 2.27 1fy3A1 GLN 131 HG3 0.00 0.16 0.05 -0.04 2.39 2.56 1fy3A1 GLN 131 HE21 0.02 0.25 -0.17 -0.04 6.97 7.03 1fy3A1 GLN 131 HE22 0.00 0.55 -0.28 -0.04 7.69 7.92 1fy3A1 ARG 132 H 0.02 0.19 0.01 -0.55 8.46 8.12 1fy3A1 ARG 132 HA 0.01 0.14 0.50 -0.75 4.34 4.25 1fy3A1 ARG 132 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 1fy3A1 ARG 132 HB3 0.01 0.08 -0.28 -0.04 1.80 1.57 1fy3A1 ARG 132 HG2 0.01 -0.13 -0.10 -0.04 1.67 1.42 1fy3A1 ARG 132 HG3 0.01 0.13 -0.58 -0.04 1.67 1.19 1fy3A1 ARG 132 HD2 0.01 0.07 -0.08 -0.04 3.22 3.17 1fy3A1 ARG 132 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 1fy3A1 SER 133 H 0.02 0.13 0.13 -0.55 8.46 8.20 1fy3A1 SER 133 HA 0.02 -0.04 0.48 -0.75 4.49 4.20 1fy3A1 SER 133 HB2 0.02 0.01 0.16 -0.04 3.95 4.10 1fy3A1 SER 133 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 1fy3A1 GLY 134 H 0.02 0.10 0.24 -0.55 8.43 8.24 1fy3A1 GLY 134 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 1fy3A1 GLY 134 HA3 0.01 0.09 0.51 -0.51 4.01 4.12 1fy3A1 GLY 135 H 0.02 0.40 -0.28 -0.55 8.43 8.03 1fy3A1 GLY 135 HA2 0.01 0.11 0.58 -0.51 4.01 4.20 1fy3A1 GLY 135 HA3 0.02 -0.06 0.29 -0.51 4.01 3.75 1fy3A1 ARG 136 H 0.01 0.06 0.15 -0.55 8.46 8.14 1fy3A1 ARG 136 HA 0.02 0.08 0.48 -0.75 4.34 4.17 1fy3A1 ARG 136 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 1fy3A1 ARG 136 HB3 0.01 0.03 0.09 -0.04 1.80 1.88 1fy3A1 ARG 136 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 1fy3A1 ARG 136 HG3 0.01 -0.07 0.11 -0.04 1.67 1.68 1fy3A1 ARG 136 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 1fy3A1 ARG 136 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1fy3A1 LEU 137 H 0.02 0.05 0.12 -0.55 8.37 8.02 1fy3A1 LEU 137 HA 0.04 0.09 0.21 -0.75 4.35 3.93 1fy3A1 LEU 137 HB2 0.00 -0.13 -0.05 -0.04 1.64 1.43 1fy3A1 LEU 137 HB3 0.01 0.27 0.04 -0.04 1.64 1.93 1fy3A1 LEU 137 HG 0.06 -0.10 0.06 -0.04 1.64 1.61 1fy3A1 LEU 137 HD13 0.10 0.04 0.01 -0.04 0.93 1.03 1fy3A1 LEU 137 HD23 0.12 0.00 -0.08 -0.04 0.89 0.89 1fy3A1 SER 138 H 0.06 0.70 0.05 -0.55 8.46 8.72 1fy3A1 SER 138 HA 0.02 0.01 0.77 -0.75 4.49 4.54 1fy3A1 SER 138 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 1fy3A1 SER 138 HB3 0.05 0.12 0.09 -0.04 3.93 4.14 1fy3A1 ARG 139 H -0.08 0.10 0.13 -0.55 8.46 8.06 1fy3A1 ARG 139 HA -0.12 0.11 0.46 -0.75 4.34 4.03 1fy3A1 ARG 139 HB2 -0.38 -0.21 0.11 -0.04 1.90 1.38 1fy3A1 ARG 139 HB3 -0.21 0.06 0.08 -0.04 1.80 1.68 1fy3A1 ARG 139 HG2 -0.41 -0.00 0.10 -0.04 1.67 1.31 1fy3A1 ARG 139 HG3 -1.69 0.01 -0.14 -0.04 1.67 -0.20 1fy3A1 ARG 139 HD2 -0.18 0.04 0.02 -0.04 3.22 3.05 1fy3A1 ARG 139 HD3 -0.18 0.02 -0.00 -0.04 3.22 3.01 1fy3A1 PHE 140 H -0.04 0.02 -0.15 -0.55 8.34 7.61 1fy3A1 PHE 140 HA -0.13 0.29 0.89 -0.75 4.62 4.92 1fy3A1 PHE 140 HB2 -0.09 -0.04 -0.02 -0.04 3.15 2.96 1fy3A1 PHE 140 HB3 -0.32 0.14 0.06 -0.04 3.06 2.90 1fy3A1 PHE 140 HD2 -0.45 0.04 -0.07 -0.04 7.28 6.76 1fy3A1 PHE 140 HE2 0.05 -0.03 -0.04 -0.04 7.38 7.33 1fy3A1 PHE 140 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.28 1fy3A1 PRO 141 HA -0.99 0.19 0.38 -0.51 4.44 3.51 1fy3A1 PRO 141 HB2 -0.30 -0.06 -0.08 -0.04 2.28 1.80 1fy3A1 PRO 141 HB3 -1.27 0.01 -0.02 -0.04 2.02 0.70 1fy3A1 PRO 141 HG2 0.04 -0.05 -0.01 -0.04 2.03 1.97 1fy3A1 PRO 141 HG3 -0.20 0.14 0.03 -0.04 2.03 1.95 1fy3A1 PRO 141 HD2 -0.31 0.03 0.13 -0.04 3.68 3.48 1fy3A1 PRO 141 HD3 -0.14 0.48 0.23 -0.04 3.65 4.18 1fy3A1 ARG 142 H -0.27 0.64 0.41 -0.55 8.46 8.69 1fy3A1 ARG 142 HA 0.08 0.18 0.96 -0.75 4.34 4.80 1fy3A1 ARG 142 HB2 -0.06 0.11 -0.02 -0.04 1.90 1.89 1fy3A1 ARG 142 HB3 -0.05 -0.09 -0.14 -0.04 1.80 1.47 1fy3A1 ARG 142 HG2 0.02 -0.07 -0.27 -0.04 1.67 1.31 1fy3A1 ARG 142 HG3 -0.02 0.16 -0.38 -0.04 1.67 1.39 1fy3A1 ARG 142 HD2 0.04 -0.10 -0.13 -0.04 3.22 2.99 1fy3A1 ARG 142 HD3 -0.00 0.19 -0.14 -0.04 3.22 3.23 1fy3A1 PHE 143 H -0.08 0.59 0.33 -0.55 8.34 8.63 1fy3A1 PHE 143 HA -0.17 0.35 1.06 -0.75 4.62 5.10 1fy3A1 PHE 143 HB2 -0.16 -0.02 -0.05 -0.04 3.15 2.89 1fy3A1 PHE 143 HB3 -0.37 -0.02 -0.22 -0.04 3.06 2.41 1fy3A1 PHE 143 HD2 0.14 0.01 -0.24 -0.04 7.28 7.14 1fy3A1 PHE 143 HE2 0.09 0.10 -0.23 -0.04 7.38 7.29 1fy3A1 PHE 143 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.25 1fy3A1 VAL 144 H 0.05 0.51 0.31 -0.55 8.24 8.56 1fy3A1 VAL 144 HA -0.19 0.11 0.86 -0.75 4.13 4.16 1fy3A1 VAL 144 HB -0.09 0.01 -0.35 -0.04 2.12 1.66 1fy3A1 VAL 144 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1fy3A1 VAL 144 HG23 -0.05 0.08 -0.02 -0.04 0.95 0.93 1fy3A1 ASN 145 H -0.02 0.15 0.18 -0.55 8.53 8.29 1fy3A1 ASN 145 HA 0.08 0.20 0.86 -0.75 4.76 5.15 1fy3A1 ASN 145 HB2 0.01 -0.06 0.19 -0.04 2.88 2.98 1fy3A1 ASN 145 HB3 0.03 0.06 0.07 -0.04 2.79 2.91 1fy3A1 ASN 145 HD21 0.08 0.00 0.01 -0.04 7.03 7.08 1fy3A1 ASN 145 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 1fy3A1 VAL 146 H 0.02 0.57 0.23 -0.55 8.24 8.51 1fy3A1 VAL 146 HA 0.01 0.26 0.93 -0.75 4.13 4.57 1fy3A1 VAL 146 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 1fy3A1 VAL 146 HG13 0.05 0.02 -0.45 -0.04 0.97 0.54 1fy3A1 VAL 146 HG23 -0.03 -0.02 -0.35 -0.04 0.95 0.52 1fy3A1 THR 147 H -0.01 0.67 0.33 -0.55 8.28 8.72 1fy3A1 THR 147 HA -0.03 0.32 0.96 -0.75 4.39 4.89 1fy3A1 THR 147 HB -0.01 0.01 -0.00 -0.04 4.32 4.27 1fy3A1 THR 147 HG23 -0.02 0.04 -0.19 -0.04 1.22 1.01 1fy3A1 VAL 148 H -0.05 0.55 0.17 -0.55 8.24 8.36 1fy3A1 VAL 148 HA -0.05 0.19 0.63 -0.75 4.13 4.14 1fy3A1 VAL 148 HB -0.06 -0.09 0.17 -0.04 2.12 2.09 1fy3A1 VAL 148 HG13 -0.06 0.06 -0.12 -0.04 0.97 0.81 1fy3A1 VAL 148 HG23 -0.10 0.02 -0.09 -0.04 0.95 0.74 1fy3A1 THR 149 H -0.06 0.66 0.27 -0.55 8.28 8.61 1fy3A1 THR 149 HA -0.03 0.12 0.67 -0.75 4.39 4.39 1fy3A1 THR 149 HB -0.05 0.01 0.04 -0.04 4.32 4.28 1fy3A1 THR 149 HG23 -0.07 0.02 -0.29 -0.04 1.22 0.84 1fy3A1 PRO 150 HA -0.02 0.02 0.49 -0.51 4.44 4.43 1fy3A1 PRO 150 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.24 1fy3A1 PRO 150 HB3 -0.01 0.03 0.12 -0.04 2.02 2.13 1fy3A1 PRO 150 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 1fy3A1 PRO 150 HG3 -0.01 0.07 0.06 -0.04 2.03 2.10 1fy3A1 PRO 150 HD2 -0.02 0.15 0.20 -0.04 3.68 3.97 1fy3A1 PRO 150 HD3 -0.02 0.20 0.10 -0.04 3.65 3.88 1fy3A1 GLU 151 H -0.01 0.14 0.20 -0.55 8.60 8.38 1fy3A1 GLU 151 HA -0.00 0.13 0.36 -0.75 4.29 4.01 1fy3A1 GLU 151 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1fy3A1 GLU 151 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 1fy3A1 GLU 151 HG2 -0.00 0.08 0.07 -0.04 2.34 2.45 1fy3A1 GLU 151 HG3 -0.01 -0.07 0.15 -0.04 2.34 2.38 1fy3A1 ASP 152 H 0.00 0.02 -0.24 -0.55 8.40 7.64 1fy3A1 ASP 152 HA 0.02 0.10 0.32 -0.75 4.63 4.33 1fy3A1 ASP 152 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 1fy3A1 ASP 152 HB3 0.01 -0.08 0.08 -0.04 2.70 2.67 1fy3A1 GLN 153 H -0.00 0.45 -0.62 -0.55 8.47 7.75 1fy3A1 GLN 153 HA 0.04 0.19 0.83 -0.75 4.36 4.67 1fy3A1 GLN 153 HB2 -0.04 0.02 -0.01 -0.04 2.15 2.09 1fy3A1 GLN 153 HB3 0.00 0.01 0.12 -0.04 2.02 2.10 1fy3A1 GLN 153 HG2 0.01 0.03 -0.07 -0.04 2.40 2.33 1fy3A1 GLN 153 HG3 0.01 -0.17 -0.23 -0.04 2.39 1.95 1fy3A1 GLN 153 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1fy3A1 GLN 153 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 1fy3A1 CYS 154 H 0.02 0.65 -0.30 -0.55 8.50 8.33 1fy3A1 CYS 154 HA 0.02 0.15 0.80 -0.75 4.58 4.80 1fy3A1 CYS 154 HB2 -0.09 -0.02 -0.16 -0.04 2.97 2.67 1fy3A1 CYS 154 HB3 -0.00 0.05 0.01 -0.04 2.97 2.99 1fy3A1 ARG 155 H 0.13 0.22 0.10 -0.55 8.46 8.35 1fy3A1 ARG 155 HA 0.10 0.20 0.67 -0.75 4.34 4.56 1fy3A1 ARG 155 HB2 0.12 0.03 0.13 -0.04 1.90 2.14 1fy3A1 ARG 155 HB3 0.22 0.09 -0.28 -0.04 1.80 1.79 1fy3A1 ARG 155 HG2 0.19 -0.17 -0.11 -0.04 1.67 1.54 1fy3A1 ARG 155 HG3 0.14 -0.03 -0.04 -0.04 1.67 1.69 1fy3A1 ARG 155 HD2 0.29 0.06 -0.12 -0.04 3.22 3.41 1fy3A1 ARG 155 HD3 0.33 -0.03 -0.09 -0.04 3.22 3.39 1fy3A1 PRO 156 HA 0.05 0.10 0.46 -0.51 4.44 4.54 1fy3A1 PRO 156 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 1fy3A1 PRO 156 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 1fy3A1 PRO 156 HG2 0.04 0.05 0.10 -0.04 2.03 2.17 1fy3A1 PRO 156 HG3 0.04 0.06 0.12 -0.04 2.03 2.20 1fy3A1 PRO 156 HD2 0.07 0.08 0.18 -0.04 3.68 3.97 1fy3A1 PRO 156 HD3 0.07 0.23 0.26 -0.04 3.65 4.16 1fy3A1 ASN 157 H 0.10 0.07 -0.21 -0.55 8.53 7.95 1fy3A1 ASN 157 HA 0.11 0.07 0.44 -0.75 4.76 4.63 1fy3A1 ASN 157 HB2 0.10 -0.00 0.11 -0.04 2.88 3.05 1fy3A1 ASN 157 HB3 0.16 0.07 -0.00 -0.04 2.79 2.97 1fy3A1 ASN 157 HD21 0.22 -0.00 0.10 -0.04 7.03 7.30 1fy3A1 ASN 157 HD22 0.08 0.05 0.08 -0.04 7.74 7.91 1fy3A1 ASN 158 H 0.14 0.69 -0.31 -0.55 8.53 8.50 1fy3A1 ASN 158 HA 0.17 0.08 1.30 -0.75 4.76 5.55 1fy3A1 ASN 158 HB2 0.23 -0.07 -0.03 -0.04 2.88 2.96 1fy3A1 ASN 158 HB3 0.16 0.02 0.09 -0.04 2.79 3.01 1fy3A1 ASN 158 HD21 0.21 0.00 -0.24 -0.04 7.03 6.96 1fy3A1 ASN 158 HD22 0.16 0.06 -0.89 -0.04 7.74 7.04 1fy3A1 VAL 159 H 0.14 0.69 0.29 -0.55 8.24 8.81 1fy3A1 VAL 159 HA 0.02 0.14 0.78 -0.75 4.13 4.32 1fy3A1 VAL 159 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 1fy3A1 VAL 159 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.76 1fy3A1 VAL 159 HG23 0.07 0.01 -0.07 -0.04 0.95 0.91 1fy3A1 CYS 160 H -0.06 0.20 0.13 -0.55 8.50 8.21 1fy3A1 CYS 160 HA -0.12 0.40 1.16 -0.75 4.58 5.26 1fy3A1 CYS 160 HB2 -0.24 -0.04 -0.06 -0.04 2.97 2.59 1fy3A1 CYS 160 HB3 -0.47 0.07 -0.01 -0.04 2.97 2.53 1fy3A1 THR 161 H -0.03 0.42 0.34 -0.55 8.28 8.46 1fy3A1 THR 161 HA -0.03 0.27 1.05 -0.75 4.39 4.92 1fy3A1 THR 161 HB 0.01 -0.01 -0.09 -0.04 4.32 4.18 1fy3A1 THR 161 HG23 -0.06 -0.01 -0.45 -0.04 1.22 0.66 1fy3A1 GLY 162 H -0.01 0.53 0.36 -0.55 8.43 8.76 1fy3A1 GLY 162 HA2 -0.00 0.10 0.68 -0.51 4.01 4.28 1fy3A1 GLY 162 HA3 -0.01 0.11 0.35 -0.51 4.01 3.94 1fy3A1 VAL 163 H -0.00 0.34 0.17 -0.55 8.24 8.20 1fy3A1 VAL 163 HA -0.00 0.14 0.92 -0.75 4.13 4.44 1fy3A1 VAL 163 HB -0.01 -0.17 0.10 -0.04 2.12 2.00 1fy3A1 VAL 163 HG13 0.00 0.04 -0.20 -0.04 0.97 0.77 1fy3A1 VAL 163 HG23 -0.00 0.09 -0.19 -0.04 0.95 0.80 1fy3A1 LEU 164 H -0.01 0.10 0.16 -0.55 8.37 8.07 1fy3A1 LEU 164 HA -0.00 0.16 0.63 -0.75 4.35 4.39 1fy3A1 LEU 164 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.68 1fy3A1 LEU 164 HB3 -0.00 0.01 0.06 -0.04 1.64 1.66 1fy3A1 LEU 164 HG -0.00 -0.04 -0.03 -0.04 1.64 1.53 1fy3A1 LEU 164 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1fy3A1 LEU 164 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.81 1fy3A1 THR 165 H -0.01 -0.05 -0.03 -0.55 8.28 7.64 1fy3A1 THR 165 HA -0.01 0.06 0.39 -0.75 4.39 4.09 1fy3A1 THR 165 HB -0.01 -0.06 0.11 -0.04 4.32 4.32 1fy3A1 THR 165 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.23 1fy3A1 ARG 166 H -0.00 0.07 0.13 -0.55 8.46 8.11 1fy3A1 ARG 166 HA 0.00 0.24 0.56 -0.75 4.34 4.38 1fy3A1 ARG 166 HB2 0.00 0.01 0.09 -0.04 1.90 1.97 1fy3A1 ARG 166 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 1fy3A1 ARG 166 HG2 0.00 0.06 -0.12 -0.04 1.67 1.57 1fy3A1 ARG 166 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1fy3A1 ARG 166 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 1fy3A1 ARG 166 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1fy3A1 ARG 167 H -0.00 -0.01 -0.27 -0.55 8.46 7.63 1fy3A1 ARG 167 HA 0.00 0.34 0.59 -0.75 4.34 4.52 1fy3A1 ARG 167 HB2 -0.00 -0.11 -0.01 -0.04 1.90 1.74 1fy3A1 ARG 167 HB3 0.00 0.04 -0.09 -0.04 1.80 1.72 1fy3A1 ARG 167 HG2 0.00 -0.05 -0.59 -0.04 1.67 0.99 1fy3A1 ARG 167 HG3 0.00 -0.08 -0.12 -0.04 1.67 1.44 1fy3A1 ARG 167 HD2 0.01 0.26 -0.09 -0.04 3.22 3.36 1fy3A1 ARG 167 HD3 0.01 0.24 -0.28 -0.04 3.22 3.14 1fy3A1 GLY 168 H 0.00 0.54 0.14 -0.55 8.43 8.57 1fy3A1 GLY 168 HA2 -0.01 0.30 0.19 -0.51 4.01 3.98 1fy3A1 GLY 168 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.72 1fy3A1 GLY 169 H -0.00 0.60 0.17 -0.55 8.43 8.65 1fy3A1 GLY 169 HA2 0.04 0.02 0.16 -0.51 4.01 3.73 1fy3A1 GLY 169 HA3 0.02 0.12 0.79 -0.51 4.01 4.43 1fy3A1 ILE 170 H 0.00 0.08 0.03 -0.55 8.25 7.81 1fy3A1 ILE 170 HA 0.02 0.18 0.40 -0.75 4.18 4.03 1fy3A1 ILE 170 HB -0.01 0.01 -0.09 -0.04 1.89 1.76 1fy3A1 ILE 170 HG12 -0.10 -0.06 -0.03 -0.04 1.49 1.26 1fy3A1 ILE 170 HG13 -0.05 0.01 -0.35 -0.04 1.21 0.78 1fy3A1 ILE 170 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 1fy3A1 ILE 170 HD13 -0.27 0.02 -0.25 -0.04 0.88 0.33 1fy3A1 CYS 171 H 0.03 0.22 0.03 -0.55 8.50 8.22 1fy3A1 CYS 171 HA 0.02 0.09 0.38 -0.75 4.58 4.32 1fy3A1 CYS 171 HB2 0.02 0.08 -0.58 -0.04 2.97 2.45 1fy3A1 CYS 171 HB3 0.03 0.36 -0.33 -0.04 2.97 2.99 1fy3A1 ASN 172 H 0.04 0.12 0.00 -0.55 8.53 8.15 1fy3A1 ASN 172 HA 0.05 0.04 0.42 -0.75 4.76 4.52 1fy3A1 ASN 172 HB2 0.06 0.08 0.06 -0.04 2.88 3.04 1fy3A1 ASN 172 HB3 0.05 0.10 0.09 -0.04 2.79 2.99 1fy3A1 ASN 172 HD21 0.03 -0.05 0.11 -0.04 7.03 7.08 1fy3A1 ASN 172 HD22 0.04 0.09 0.07 -0.04 7.74 7.89 1fy3A1 GLY 173 H 0.08 0.15 0.24 -0.55 8.43 8.35 1fy3A1 GLY 173 HA2 0.13 0.24 0.20 -0.51 4.01 4.07 1fy3A1 GLY 173 HA3 0.22 0.17 0.52 -0.51 4.01 4.42 1fy3A1 ASP 174 H 0.09 0.50 -0.03 -0.55 8.40 8.41 1fy3A1 ASP 174 HA 0.15 0.15 0.75 -0.75 4.63 4.92 1fy3A1 ASP 174 HB2 0.05 0.01 0.05 -0.04 2.71 2.77 1fy3A1 ASP 174 HB3 0.06 -0.00 -0.00 -0.04 2.70 2.72 1fy3A1 GLN 175 H 0.06 -0.02 -0.06 -0.55 8.47 7.91 1fy3A1 GLN 175 HA 0.02 0.02 0.27 -0.75 4.36 3.91 1fy3A1 GLN 175 HB2 0.04 -0.09 0.13 -0.04 2.15 2.19 1fy3A1 GLN 175 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1fy3A1 GLN 175 HG2 0.03 -0.04 -0.03 -0.04 2.40 2.32 1fy3A1 GLN 175 HG3 0.04 0.14 -0.01 -0.04 2.39 2.51 1fy3A1 GLN 175 HE21 0.05 0.05 -0.12 -0.04 6.97 6.91 1fy3A1 GLN 175 HE22 0.05 -0.09 -0.03 -0.04 7.69 7.58 1fy3A1 GLY 176 H 0.05 0.63 0.31 -0.55 8.43 8.87 1fy3A1 GLY 176 HA2 0.06 -0.10 0.39 -0.51 4.01 3.85 1fy3A1 GLY 176 HA3 0.04 0.26 0.82 -0.51 4.01 4.62 1fy3A1 THR 177 H 0.10 0.48 -0.28 -0.55 8.28 8.03 1fy3A1 THR 177 HA 0.14 0.10 0.52 -0.75 4.39 4.39 1fy3A1 THR 177 HB 0.13 -0.06 0.20 -0.04 4.32 4.56 1fy3A1 THR 177 HG23 0.12 0.01 -0.06 -0.04 1.22 1.24 1fy3A1 PRO 178 HA 0.09 0.21 0.62 -0.51 4.44 4.86 1fy3A1 PRO 178 HB2 -0.05 -0.00 -0.17 -0.04 2.28 2.01 1fy3A1 PRO 178 HB3 0.00 0.05 0.07 -0.04 2.02 2.11 1fy3A1 PRO 178 HG2 0.25 -0.03 0.04 -0.04 2.03 2.25 1fy3A1 PRO 178 HG3 0.18 0.05 0.00 -0.04 2.03 2.22 1fy3A1 PRO 178 HD2 0.17 0.12 0.28 -0.04 3.68 4.21 1fy3A1 PRO 178 HD3 0.17 0.19 0.12 -0.04 3.65 4.09 1fy3A1 LEU 179 H -0.06 0.60 0.22 -0.55 8.37 8.58 1fy3A1 LEU 179 HA -0.25 0.19 0.78 -0.75 4.35 4.33 1fy3A1 LEU 179 HB2 -1.70 0.00 -0.13 -0.04 1.64 -0.22 1fy3A1 LEU 179 HB3 -0.43 -0.16 0.09 -0.04 1.64 1.10 1fy3A1 LEU 179 HG -0.27 -0.02 -0.44 -0.04 1.64 0.87 1fy3A1 LEU 179 HD13 -0.52 0.04 -0.20 -0.04 0.93 0.20 1fy3A1 LEU 179 HD23 -0.51 0.00 -0.27 -0.04 0.89 0.07 1fy3A1 VAL 180 H -0.06 0.69 0.29 -0.55 8.24 8.61 1fy3A1 VAL 180 HA -0.06 0.39 1.13 -0.75 4.13 4.83 1fy3A1 VAL 180 HB 0.06 -0.04 0.12 -0.04 2.12 2.23 1fy3A1 VAL 180 HG13 -0.02 -0.02 -0.34 -0.04 0.97 0.54 1fy3A1 VAL 180 HG23 -0.09 0.03 -0.24 -0.04 0.95 0.60 1fy3A1 CYS 181 H 0.08 0.65 0.30 -0.55 8.50 8.98 1fy3A1 CYS 181 HA 0.00 0.21 1.12 -0.75 4.58 5.16 1fy3A1 CYS 181 HB2 -0.07 -0.00 -0.03 -0.04 2.97 2.82 1fy3A1 CYS 181 HB3 -0.07 0.09 -0.03 -0.04 2.97 2.92 1fy3A1 GLU 182 H 0.01 0.29 0.19 -0.55 8.60 8.54 1fy3A1 GLU 182 HA 0.02 0.05 0.37 -0.75 4.29 3.97 1fy3A1 GLU 182 HB2 0.05 0.09 -0.01 -0.04 2.09 2.18 1fy3A1 GLU 182 HB3 0.02 0.02 0.19 -0.04 1.99 2.17 1fy3A1 GLU 182 HG2 -0.00 0.03 0.09 -0.04 2.34 2.42 1fy3A1 GLU 182 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.20 1fy3A1 GLY 183 H 0.02 0.03 -0.39 -0.55 8.43 7.55 1fy3A1 GLY 183 HA2 0.01 -0.00 0.19 -0.51 4.01 3.69 1fy3A1 GLY 183 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 1fy3A1 LEU 184 H 0.03 0.65 -0.33 -0.55 8.37 8.18 1fy3A1 LEU 184 HA -0.11 0.35 0.87 -0.75 4.35 4.71 1fy3A1 LEU 184 HB2 -0.03 0.10 -0.04 -0.04 1.64 1.64 1fy3A1 LEU 184 HB3 -0.34 -0.05 -0.28 -0.04 1.64 0.93 1fy3A1 LEU 184 HG -0.13 -0.04 -0.56 -0.04 1.64 0.87 1fy3A1 LEU 184 HD13 -0.04 0.01 -0.36 -0.04 0.93 0.49 1fy3A1 LEU 184 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1fy3A1 ALA 185 H -0.16 0.62 0.22 -0.55 8.40 8.53 1fy3A1 ALA 185 HA -0.12 0.17 0.70 -0.75 4.34 4.34 1fy3A1 ALA 185 HB3 -0.12 0.01 0.10 -0.04 1.41 1.36 1fy3A1 HIS 186 H 0.02 0.43 0.33 -0.55 8.41 8.64 1fy3A1 HIS 186 HA -0.02 0.06 0.67 -0.75 4.63 4.59 1fy3A1 HIS 186 HB2 -0.09 0.03 0.04 -0.04 3.26 3.20 1fy3A1 HIS 186 HB3 -0.06 -0.04 -0.02 -0.04 3.20 3.05 1fy3A1 HIS 186 HD2 -0.05 0.14 -0.00 -0.04 6.97 7.01 1fy3A1 HIS 186 HE1 -0.01 -0.02 -0.22 -0.04 7.75 7.45 1fy3A1 GLY 187 H -0.04 0.35 0.13 -0.55 8.43 8.33 1fy3A1 GLY 187 HA2 0.09 0.42 0.83 -0.51 4.01 4.84 1fy3A1 GLY 187 HA3 -0.01 -0.02 0.22 -0.51 4.01 3.68 1fy3A1 VAL 188 H 0.20 0.33 0.16 -0.55 8.24 8.38 1fy3A1 VAL 188 HA 0.16 0.25 0.62 -0.75 4.13 4.40 1fy3A1 VAL 188 HB 0.04 -0.05 0.13 -0.04 2.12 2.19 1fy3A1 VAL 188 HG13 0.05 0.10 -0.30 -0.04 0.97 0.78 1fy3A1 VAL 188 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 1fy3A1 ALA 189 H 0.26 0.89 0.07 -0.55 8.40 9.08 1fy3A1 ALA 189 HA -0.42 0.00 0.44 -0.75 4.34 3.61 1fy3A1 ALA 189 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1fy3A1 SER 190 H -0.27 0.53 0.52 -0.55 8.46 8.69 1fy3A1 SER 190 HA 0.05 0.10 1.10 -0.75 4.49 4.99 1fy3A1 SER 190 HB2 0.08 -0.02 0.09 -0.04 3.95 4.06 1fy3A1 SER 190 HB3 -0.01 0.11 0.12 -0.04 3.93 4.11 1fy3A1 PHE 191 H -0.28 0.49 0.40 -0.55 8.34 8.40 1fy3A1 PHE 191 HA -0.03 0.08 0.50 -0.75 4.62 4.42 1fy3A1 PHE 191 HB2 -0.04 0.01 0.09 -0.04 3.15 3.17 1fy3A1 PHE 191 HB3 -0.03 0.11 -0.12 -0.04 3.06 2.99 1fy3A1 PHE 191 HD2 -0.08 -0.03 -0.29 -0.04 7.28 6.84 1fy3A1 PHE 191 HE2 -0.47 0.05 -0.09 -0.04 7.38 6.84 1fy3A1 PHE 191 HZ -0.88 0.02 -0.08 -0.04 7.32 6.33 1fy3A1 SER 192 H 0.20 0.37 0.18 -0.55 8.46 8.67 1fy3A1 SER 192 HA 0.13 0.22 0.65 -0.75 4.49 4.74 1fy3A1 SER 192 HB2 0.04 0.12 0.04 -0.04 3.95 4.11 1fy3A1 SER 192 HB3 -0.03 -0.10 -0.16 -0.04 3.93 3.60 1fy3A1 LEU 193 H 0.17 0.29 0.07 -0.55 8.37 8.36 1fy3A1 LEU 193 HA 0.09 0.17 1.10 -0.75 4.35 4.96 1fy3A1 LEU 193 HB2 0.11 0.08 0.03 -0.04 1.64 1.82 1fy3A1 LEU 193 HB3 0.06 -0.02 -0.00 -0.04 1.64 1.63 1fy3A1 LEU 193 HG 0.25 -0.07 -0.22 -0.04 1.64 1.56 1fy3A1 LEU 193 HD13 0.02 0.02 -0.04 -0.04 0.93 0.88 1fy3A1 LEU 193 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.78 1fy3A1 GLY 194 H 0.04 0.09 0.13 -0.55 8.43 8.15 1fy3A1 GLY 194 HA2 0.03 -0.02 0.30 -0.51 4.01 3.80 1fy3A1 GLY 194 HA3 0.03 0.17 0.54 -0.51 4.01 4.24 1fy3A1 PRO 195 HA 0.02 -0.02 0.60 -0.51 4.44 4.53 1fy3A1 PRO 195 HB2 0.02 0.08 0.05 -0.04 2.28 2.38 1fy3A1 PRO 195 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1fy3A1 PRO 195 HG2 0.02 0.07 0.09 -0.04 2.03 2.16 1fy3A1 PRO 195 HG3 0.01 0.01 0.05 -0.04 2.03 2.07 1fy3A1 PRO 195 HD2 0.02 0.17 0.23 -0.04 3.68 4.06 1fy3A1 PRO 195 HD3 0.02 0.06 0.08 -0.04 3.65 3.77 1fy3A1 CYS 196 H 0.02 -0.03 0.15 -0.55 8.50 8.10 1fy3A1 CYS 196 HA 0.02 0.06 0.28 -0.75 4.58 4.18 1fy3A1 CYS 196 HB2 0.02 -0.04 -0.07 -0.04 2.97 2.83 1fy3A1 CYS 196 HB3 0.02 0.19 -0.26 -0.04 2.97 2.88 1fy3A1 GLY 197 H 0.01 0.13 -0.04 -0.55 8.43 7.98 1fy3A1 GLY 197 HA2 0.01 0.21 -0.08 -0.51 4.01 3.64 1fy3A1 GLY 197 HA3 0.01 0.07 0.40 -0.51 4.01 3.98 1fy3A1 ARG 198 H 0.02 0.48 -0.50 -0.55 8.46 7.91 1fy3A1 ARG 198 HA 0.02 0.17 0.44 -0.75 4.34 4.22 1fy3A1 ARG 198 HB2 0.02 -0.09 0.10 -0.04 1.90 1.89 1fy3A1 ARG 198 HB3 0.03 0.10 0.14 -0.04 1.80 2.03 1fy3A1 ARG 198 HG2 0.03 0.12 -0.08 -0.04 1.67 1.69 1fy3A1 ARG 198 HG3 0.02 -0.05 0.11 -0.04 1.67 1.71 1fy3A1 ARG 198 HD2 0.02 -0.10 0.07 -0.04 3.22 3.17 1fy3A1 ARG 198 HD3 0.03 0.05 0.07 -0.04 3.22 3.34 1fy3A1 GLY 199 H 0.03 -0.03 -0.16 -0.55 8.43 7.72 1fy3A1 GLY 199 HA2 0.01 -0.19 0.29 -0.51 4.01 3.60 1fy3A1 GLY 199 HA3 0.01 0.18 0.65 -0.51 4.01 4.33 1fy3A1 PRO 200 HA -0.04 0.10 0.53 -0.51 4.44 4.51 1fy3A1 PRO 200 HB2 -0.36 0.02 -0.05 -0.04 2.28 1.85 1fy3A1 PRO 200 HB3 -0.12 -0.00 0.02 -0.04 2.02 1.87 1fy3A1 PRO 200 HG2 -0.23 0.02 0.04 -0.04 2.03 1.82 1fy3A1 PRO 200 HG3 -0.10 0.08 0.05 -0.04 2.03 2.02 1fy3A1 PRO 200 HD2 0.16 0.07 0.46 -0.04 3.68 4.32 1fy3A1 PRO 200 HD3 0.04 0.11 -0.07 -0.04 3.65 3.68 1fy3A1 ASP 201 H -0.08 0.54 0.35 -0.55 8.40 8.66 1fy3A1 ASP 201 HA -0.10 0.11 0.75 -0.75 4.63 4.64 1fy3A1 ASP 201 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1fy3A1 ASP 201 HB3 -0.42 0.01 -0.08 -0.04 2.70 2.17 1fy3A1 PHE 202 H -0.25 0.73 0.44 -0.55 8.34 8.70 1fy3A1 PHE 202 HA -0.22 0.21 1.08 -0.75 4.62 4.93 1fy3A1 PHE 202 HB2 -1.66 0.02 0.20 -0.04 3.15 1.68 1fy3A1 PHE 202 HB3 -0.61 -0.01 -0.03 -0.04 3.06 2.37 1fy3A1 PHE 202 HD2 -0.28 -0.01 -0.04 -0.04 7.28 6.91 1fy3A1 PHE 202 HE2 0.03 0.02 -0.06 -0.04 7.38 7.32 1fy3A1 PHE 202 HZ 0.05 0.11 -0.00 -0.04 7.32 7.44 1fy3A1 PHE 203 H 0.15 0.68 0.34 -0.55 8.34 8.96 1fy3A1 PHE 203 HA 0.01 0.16 0.96 -0.75 4.62 5.00 1fy3A1 PHE 203 HB2 -0.01 0.13 0.08 -0.04 3.15 3.31 1fy3A1 PHE 203 HB3 0.01 -0.15 -0.11 -0.04 3.06 2.77 1fy3A1 PHE 203 HD2 -0.04 0.10 -0.37 -0.04 7.28 6.93 1fy3A1 PHE 203 HE2 -0.03 0.05 -0.23 -0.04 7.38 7.13 1fy3A1 PHE 203 HZ -0.02 -0.01 -0.20 -0.04 7.32 7.05 1fy3A1 THR 204 H 0.14 0.64 0.32 -0.55 8.28 8.84 1fy3A1 THR 204 HA 0.16 0.14 0.60 -0.75 4.39 4.52 1fy3A1 THR 204 HB -0.00 -0.04 0.11 -0.04 4.32 4.35 1fy3A1 THR 204 HG23 -0.11 -0.01 -0.21 -0.04 1.22 0.85 1fy3A1 ARG 205 H 0.22 0.67 0.40 -0.55 8.46 9.20 1fy3A1 ARG 205 HA 0.15 0.17 0.66 -0.75 4.34 4.57 1fy3A1 ARG 205 HB2 0.14 0.04 -0.22 -0.04 1.90 1.82 1fy3A1 ARG 205 HB3 0.19 -0.01 0.12 -0.04 1.80 2.06 1fy3A1 ARG 205 HG2 0.13 -0.27 -0.13 -0.04 1.67 1.36 1fy3A1 ARG 205 HG3 0.12 0.03 -0.00 -0.04 1.67 1.78 1fy3A1 ARG 205 HD2 0.07 0.02 0.02 -0.04 3.22 3.30 1fy3A1 ARG 205 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.23 1fy3A1 VAL 206 H 0.13 0.59 0.18 -0.55 8.24 8.58 1fy3A1 VAL 206 HA 0.20 0.00 0.28 -0.75 4.13 3.86 1fy3A1 VAL 206 HB 0.02 0.09 0.01 -0.04 2.12 2.21 1fy3A1 VAL 206 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 1fy3A1 VAL 206 HG23 0.04 0.02 -0.28 -0.04 0.95 0.68 1fy3A1 ALA 207 H 0.12 0.22 -0.13 -0.55 8.40 8.07 1fy3A1 ALA 207 HA 0.06 0.10 0.24 -0.75 4.34 3.99 1fy3A1 ALA 207 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 1fy3A1 LEU 208 H 0.17 0.42 -0.57 -0.55 8.37 7.84 1fy3A1 LEU 208 HA -0.06 0.01 0.50 -0.75 4.35 4.05 1fy3A1 LEU 208 HB2 -0.28 0.14 0.03 -0.04 1.64 1.49 1fy3A1 LEU 208 HB3 -0.42 -0.06 0.07 -0.04 1.64 1.19 1fy3A1 LEU 208 HG 0.08 0.03 0.05 -0.04 1.64 1.76 1fy3A1 LEU 208 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 1fy3A1 LEU 208 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 1fy3A1 PHE 209 H 0.32 0.73 -0.20 -0.55 8.34 8.65 1fy3A1 PHE 209 HA 0.12 0.12 0.81 -0.75 4.62 4.91 1fy3A1 PHE 209 HB2 0.12 0.16 0.03 -0.04 3.15 3.41 1fy3A1 PHE 209 HB3 0.28 -0.10 0.07 -0.04 3.06 3.27 1fy3A1 PHE 209 HD2 -0.15 0.09 -0.00 -0.04 7.28 7.18 1fy3A1 PHE 209 HE2 -0.11 0.10 0.01 -0.04 7.38 7.34 1fy3A1 PHE 209 HZ -0.03 -0.10 0.03 -0.04 7.32 7.18 1fy3A1 ARG 210 H 0.13 0.30 -0.21 -0.55 8.46 8.13 1fy3A1 ARG 210 HA 0.11 0.09 0.34 -0.75 4.34 4.13 1fy3A1 ARG 210 HB2 0.05 0.21 -0.02 -0.04 1.90 2.10 1fy3A1 ARG 210 HB3 0.05 -0.12 0.08 -0.04 1.80 1.77 1fy3A1 ARG 210 HG2 0.01 -0.07 0.07 -0.04 1.67 1.64 1fy3A1 ARG 210 HG3 0.02 -0.06 -0.26 -0.04 1.67 1.33 1fy3A1 ARG 210 HD2 0.01 -0.11 0.08 -0.04 3.22 3.16 1fy3A1 ARG 210 HD3 0.00 0.18 -0.04 -0.04 3.22 3.33 1fy3A1 ASP 211 H 0.07 0.15 -0.14 -0.55 8.40 7.93 1fy3A1 ASP 211 HA 0.03 0.09 0.42 -0.75 4.63 4.41 1fy3A1 ASP 211 HB2 0.07 0.02 0.05 -0.04 2.71 2.81 1fy3A1 ASP 211 HB3 0.05 0.05 -0.03 -0.04 2.70 2.72 1fy3A1 TRP 212 H 0.29 0.12 -0.29 -0.55 7.97 7.54 1fy3A1 TRP 212 HA 0.00 0.06 0.41 -0.75 4.62 4.35 1fy3A1 TRP 212 HB2 0.04 -0.01 0.07 -0.04 3.23 3.29 1fy3A1 TRP 212 HB3 0.12 0.08 0.11 -0.04 3.23 3.51 1fy3A1 TRP 212 HD1 0.03 -0.00 -0.01 -0.04 7.22 7.20 1fy3A1 TRP 212 HE1 0.03 0.06 -0.07 -0.04 10.20 10.18 1fy3A1 TRP 212 HE3 0.13 0.07 -0.15 -0.04 7.59 7.59 1fy3A1 TRP 212 HZ2 0.02 0.04 -0.40 -0.04 7.44 7.06 1fy3A1 TRP 212 HZ3 -0.04 -0.00 -0.21 -0.04 7.13 6.84 1fy3A1 TRP 212 HH2 -0.02 0.18 -0.40 -0.04 7.19 6.91 1fy3A1 ILE 213 H 0.27 0.73 -0.06 -0.55 8.25 8.64 1fy3A1 ILE 213 HA -0.57 0.00 0.37 -0.75 4.18 3.23 1fy3A1 ILE 213 HB 0.05 0.11 0.09 -0.04 1.89 2.10 1fy3A1 ILE 213 HG12 0.20 -0.05 -0.07 -0.04 1.49 1.53 1fy3A1 ILE 213 HG13 0.56 0.07 -0.03 -0.04 1.21 1.77 1fy3A1 ILE 213 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.58 1fy3A1 ILE 213 HD13 0.15 -0.01 -0.17 -0.04 0.88 0.81 1fy3A1 ASP 214 H -0.08 0.52 -0.26 -0.55 8.40 8.04 1fy3A1 ASP 214 HA -0.16 -0.01 0.35 -0.75 4.63 4.06 1fy3A1 ASP 214 HB2 -0.06 0.15 0.16 -0.04 2.71 2.93 1fy3A1 ASP 214 HB3 -0.07 -0.04 -0.04 -0.04 2.70 2.50 1fy3A1 GLY 215 H -0.21 0.36 -0.34 -0.55 8.43 7.70 1fy3A1 GLY 215 HA2 -0.16 0.01 0.35 -0.51 4.01 3.70 1fy3A1 GLY 215 HA3 -0.23 0.03 0.26 -0.51 4.01 3.56 1fy3A1 VAL 216 H -0.63 0.35 -0.26 -0.55 8.24 7.15 1fy3A1 VAL 216 HA -0.40 0.09 0.35 -0.75 4.13 3.41 1fy3A1 VAL 216 HB -0.79 0.08 0.11 -0.04 2.12 1.48 1fy3A1 VAL 216 HG13 -0.61 -0.01 -0.24 -0.04 0.97 0.06 1fy3A1 VAL 216 HG23 -1.07 0.02 -0.05 -0.04 0.95 -0.19 1fy3A1 LEU 217 H -0.57 0.67 -0.05 -0.55 8.37 7.88 1fy3A1 LEU 217 HA -1.15 -0.04 0.23 -0.75 4.35 2.64 1fy3A1 LEU 217 HB2 -0.29 0.07 0.03 -0.04 1.64 1.41 1fy3A1 LEU 217 HB3 -0.46 -0.09 -0.02 -0.04 1.64 1.03 1fy3A1 LEU 217 HG -0.43 0.28 -0.07 -0.04 1.64 1.37 1fy3A1 LEU 217 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 1fy3A1 LEU 217 HD23 -0.93 -0.05 -0.14 -0.04 0.89 -0.26 1fy3A1 ASN 218 H -0.24 0.48 -0.44 -0.55 8.53 7.78 1fy3A1 ASN 218 HA -0.07 0.05 0.69 -0.75 4.76 4.67 1fy3A1 ASN 218 HB2 -0.11 0.12 0.05 -0.04 2.88 2.90 1fy3A1 ASN 218 HB3 -0.06 -0.09 0.14 -0.04 2.79 2.75 1fy3A1 ASN 218 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.88 1fy3A1 ASN 218 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74 1fy3A1 ASN 219 H -0.17 0.52 -0.57 -0.55 8.53 7.77 1fy3A1 ASN 219 HA -0.03 0.09 0.79 -0.75 4.76 4.85 1fy3A1 ASN 219 HB2 -0.11 0.13 0.12 -0.04 2.88 2.97 1fy3A1 ASN 219 HB3 -0.05 -0.10 0.14 -0.04 2.79 2.74 1fy3A1 ASN 219 HD21 -0.07 -0.13 -0.11 -0.04 7.03 6.68 1fy3A1 ASN 219 HD22 -0.12 0.54 -0.02 -0.04 7.74 8.10 1fy3A1 PRO 220 HA 0.21 0.05 0.41 -0.51 4.44 4.60 1fy3A1 PRO 220 HB2 0.05 -0.02 -0.11 -0.04 2.28 2.15 1fy3A1 PRO 220 HB3 0.17 -0.01 0.05 -0.04 2.02 2.19 1fy3A1 PRO 220 HG2 0.04 -0.03 -0.00 -0.04 2.03 1.99 1fy3A1 PRO 220 HG3 0.09 0.02 0.01 -0.04 2.03 2.12 1fy3A1 PRO 220 HD2 0.01 0.11 -0.14 -0.04 3.68 3.62 1fy3A1 PRO 220 HD3 -0.01 0.20 -0.34 -0.04 3.65 3.46 1fy3A1 GLY 221 H 0.06 0.12 0.13 -0.55 8.43 8.20 1fy3A1 GLY 221 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1fy3A1 GLY 221 HA3 0.01 0.15 0.71 -0.51 4.01 4.37 1fy3A1 PRO 222 HA 0.01 0.05 0.43 -0.51 4.44 4.42 1fy3A1 PRO 222 HB2 0.01 0.08 0.00 -0.04 2.28 2.33 1fy3A1 PRO 222 HB3 0.00 0.10 0.15 -0.04 2.02 2.23 1fy3A1 PRO 222 HG2 0.01 0.07 0.02 -0.04 2.03 2.09 1fy3A1 PRO 222 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 1fy3A1 PRO 222 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1fy3A1 PRO 222 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 1fy3A1 GLY 223 H 0.01 -0.01 -0.46 -0.55 8.43 7.43 1fy3A1 GLY 223 HA2 0.01 -0.00 0.23 -0.51 4.01 3.74 1fy3A1 GLY 223 HA3 0.02 0.13 0.46 -0.51 4.01 4.11 1fy3A1 PRO 224 HA 0.01 -0.05 0.35 -0.51 4.44 4.24 1fy3A1 PRO 224 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1fy3A1 PRO 224 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 1fy3A1 PRO 224 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 1fy3A1 PRO 224 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1fy3A1 PRO 224 HD2 0.03 0.15 0.18 -0.04 3.68 4.00 1fy3A1 PRO 224 HD3 0.02 0.09 0.20 -0.04 3.65 3.92 1fy3A1 ALA 225 H 0.01 0.08 0.09 -0.55 8.40 8.04 1fy3A1 ALA 225 HA 0.01 0.28 0.64 -0.75 4.34 4.52 1fy3A1 ALA 225 HB3 0.01 0.02 0.06 -0.04 1.41 1.45