============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 9 1.000 1.379 -1.389 21.455 -99.200 -91.000 TYR 18 0.840 12.967 -10.798 13.755 -99.200 -91.000 TRP 26 1.040 10.121 -3.716 16.117 -99.200 -91.000 TRP6 26 1.020 11.402 -3.447 14.138 -99.200 -91.000 PHE 31 1.000 6.580 10.859 15.438 -99.200 -91.000 HIS 32 0.900 11.690 9.472 15.868 -99.200 -91.000 TYR 36 0.840 2.929 6.583 14.257 -99.200 -91.000 TYR 50 0.840 8.624 2.289 -3.539 -99.200 -91.000 PHE 53 1.000 8.310 -1.371 9.183 -99.200 -91.000 TRP 60 1.040 16.847 -3.228 1.679 -99.200 -91.000 TRP6 60 1.020 17.620 -5.150 2.822 -99.200 -91.000 HIS 68 0.900 20.410 -5.081 -14.264 -99.200 -91.000 PHE 80 1.000 7.865 -3.675 0.536 -99.200 -91.000 TYR 103 0.840 16.620 0.593 5.480 -99.200 -91.000 TRP 104 1.040 13.721 1.217 9.116 -99.200 -91.000 TRP6 104 1.020 14.305 -0.976 9.773 -99.200 -91.000 HIS 107 0.900 23.650 9.812 16.013 -99.200 -91.000 TRP 118 1.040 8.148 5.815 21.502 -99.200 -91.000 TRP6 118 1.020 7.370 7.366 19.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hfyA1 GLU 1 HA 0.03 -0.05 0.18 -0.75 4.29 3.69 1hfyA1 GLU 1 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 1hfyA1 GLU 1 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 1hfyA1 GLU 1 HG2 0.02 0.07 -0.42 -0.04 2.34 1.97 1hfyA1 GLU 1 HG3 0.02 0.01 -0.04 -0.04 2.34 2.28 1hfyA1 GLN 2 H 0.03 0.10 0.08 -0.55 8.47 8.14 1hfyA1 GLN 2 HA 0.06 0.13 0.74 -0.75 4.36 4.54 1hfyA1 GLN 2 HB2 0.04 -0.08 0.18 -0.04 2.15 2.25 1hfyA1 GLN 2 HB3 0.07 0.10 0.01 -0.04 2.02 2.16 1hfyA1 GLN 2 HG2 0.04 0.07 -0.03 -0.04 2.40 2.44 1hfyA1 GLN 2 HG3 0.03 -0.05 -0.02 -0.04 2.39 2.30 1hfyA1 GLN 2 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1hfyA1 GLN 2 HE22 0.02 0.07 -0.02 -0.04 7.69 7.72 1hfyA1 LEU 3 H 0.09 0.74 0.32 -0.55 8.37 8.97 1hfyA1 LEU 3 HA 0.02 0.06 0.71 -0.75 4.35 4.38 1hfyA1 LEU 3 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 1hfyA1 LEU 3 HB3 -0.04 -0.15 0.10 -0.04 1.64 1.51 1hfyA1 LEU 3 HG 0.02 0.14 -0.03 -0.04 1.64 1.74 1hfyA1 LEU 3 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1hfyA1 LEU 3 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1hfyA1 THR 4 H -0.03 0.02 0.19 -0.55 8.28 7.92 1hfyA1 THR 4 HA 0.05 0.29 0.77 -0.75 4.39 4.76 1hfyA1 THR 4 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 1hfyA1 THR 4 HG23 0.03 0.06 0.00 -0.04 1.22 1.26 1hfyA1 LYS 5 H -0.03 0.24 0.14 -0.55 8.42 8.21 1hfyA1 LYS 5 HA -0.73 0.13 0.29 -0.75 4.32 3.25 1hfyA1 LYS 5 HB2 0.13 0.08 0.11 -0.04 1.87 2.15 1hfyA1 LYS 5 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.80 1hfyA1 LYS 5 HG2 0.08 -0.05 -0.29 -0.04 1.46 1.17 1hfyA1 LYS 5 HG3 0.23 0.00 -0.01 -0.04 1.46 1.65 1hfyA1 LYS 5 HD2 0.26 0.05 -0.07 -0.04 1.69 1.89 1hfyA1 LYS 5 HD3 0.13 -0.00 -0.02 -0.04 1.68 1.75 1hfyA1 LYS 5 HE2 -0.02 -0.13 -0.06 -0.04 2.99 2.74 1hfyA1 LYS 5 HE3 -0.04 -0.03 -0.31 -0.04 2.99 2.57 1hfyA1 CYS 6 H -0.05 0.10 -0.16 -0.55 8.50 7.84 1hfyA1 CYS 6 HA 0.01 0.10 0.44 -0.75 4.58 4.38 1hfyA1 CYS 6 HB2 -0.03 -0.01 0.08 -0.04 2.97 2.97 1hfyA1 CYS 6 HB3 -0.02 0.04 -0.01 -0.04 2.97 2.94 1hfyA1 GLU 7 H -0.04 0.09 -0.20 -0.55 8.60 7.90 1hfyA1 GLU 7 HA 0.01 0.08 0.47 -0.75 4.29 4.10 1hfyA1 GLU 7 HB2 -0.04 -0.01 0.19 -0.04 2.09 2.18 1hfyA1 GLU 7 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 1hfyA1 GLU 7 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 1hfyA1 GLU 7 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.30 1hfyA1 VAL 8 H -0.12 0.54 -0.15 -0.55 8.24 7.96 1hfyA1 VAL 8 HA -0.06 0.01 0.39 -0.75 4.13 3.72 1hfyA1 VAL 8 HB -0.32 0.17 0.08 -0.04 2.12 2.01 1hfyA1 VAL 8 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1hfyA1 VAL 8 HG23 -0.24 0.02 -0.07 -0.04 0.95 0.62 1hfyA1 PHE 9 H 0.11 0.46 -0.19 -0.55 8.34 8.17 1hfyA1 PHE 9 HA 0.01 0.01 0.33 -0.75 4.62 4.22 1hfyA1 PHE 9 HB2 0.00 0.14 0.11 -0.04 3.15 3.36 1hfyA1 PHE 9 HB3 -0.01 0.13 0.18 -0.04 3.06 3.32 1hfyA1 PHE 9 HD2 0.05 0.13 -0.09 -0.04 7.28 7.33 1hfyA1 PHE 9 HE2 0.06 0.02 -0.04 -0.04 7.38 7.38 1hfyA1 PHE 9 HZ 0.05 0.02 0.01 -0.04 7.32 7.35 1hfyA1 GLN 10 H 0.15 0.45 -0.17 -0.55 8.47 8.36 1hfyA1 GLN 10 HA 0.06 0.00 0.44 -0.75 4.36 4.11 1hfyA1 GLN 10 HB2 0.04 0.12 0.25 -0.04 2.15 2.51 1hfyA1 GLN 10 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 1hfyA1 GLN 10 HG2 0.12 -0.04 0.07 -0.04 2.40 2.50 1hfyA1 GLN 10 HG3 0.14 0.17 0.13 -0.04 2.39 2.79 1hfyA1 GLN 10 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1hfyA1 GLN 10 HE22 0.04 -0.00 0.02 -0.04 7.69 7.71 1hfyA1 LYS 11 H -0.01 0.57 -0.02 -0.55 8.42 8.41 1hfyA1 LYS 11 HA -0.04 -0.00 0.37 -0.75 4.32 3.89 1hfyA1 LYS 11 HB2 -0.04 0.07 0.09 -0.04 1.87 1.95 1hfyA1 LYS 11 HB3 -0.03 -0.10 0.08 -0.04 1.79 1.70 1hfyA1 LYS 11 HG2 -0.01 -0.07 0.08 -0.04 1.46 1.42 1hfyA1 LYS 11 HG3 -0.01 0.23 0.15 -0.04 1.46 1.79 1hfyA1 LYS 11 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 1hfyA1 LYS 11 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1hfyA1 LYS 11 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.96 1hfyA1 LYS 11 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1hfyA1 LEU 12 H -0.10 0.56 -0.34 -0.55 8.37 7.94 1hfyA1 LEU 12 HA -0.13 0.11 0.84 -0.75 4.35 4.42 1hfyA1 LEU 12 HB2 -0.10 0.10 0.02 -0.04 1.64 1.62 1hfyA1 LEU 12 HB3 -0.17 -0.09 0.12 -0.04 1.64 1.46 1hfyA1 LEU 12 HG -0.05 0.12 -0.07 -0.04 1.64 1.60 1hfyA1 LEU 12 HD13 0.06 -0.02 -0.17 -0.04 0.93 0.76 1hfyA1 LEU 12 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 1hfyA1 LYS 13 H -0.13 0.46 -0.31 -0.55 8.42 7.89 1hfyA1 LYS 13 HA -0.19 0.01 0.41 -0.75 4.32 3.80 1hfyA1 LYS 13 HB2 -0.10 0.18 0.24 -0.04 1.87 2.15 1hfyA1 LYS 13 HB3 -0.08 -0.03 0.14 -0.04 1.79 1.79 1hfyA1 LYS 13 HG2 -0.06 -0.02 -0.17 -0.04 1.46 1.18 1hfyA1 LYS 13 HG3 -0.08 -0.05 0.10 -0.04 1.46 1.39 1hfyA1 LYS 13 HD2 -0.02 0.01 0.05 -0.04 1.69 1.68 1hfyA1 LYS 13 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 1hfyA1 LYS 13 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1hfyA1 LYS 13 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1hfyA1 ASP 14 H -0.12 0.17 -0.24 -0.55 8.40 7.66 1hfyA1 ASP 14 HA -0.08 0.13 0.40 -0.75 4.63 4.32 1hfyA1 ASP 14 HB2 -0.08 -0.02 0.07 -0.04 2.71 2.63 1hfyA1 ASP 14 HB3 -0.13 0.01 -0.00 -0.04 2.70 2.53 1hfyA1 LEU 15 H -0.25 0.49 -0.53 -0.55 8.37 7.54 1hfyA1 LEU 15 HA -0.33 0.13 0.71 -0.75 4.35 4.10 1hfyA1 LEU 15 HB2 -0.62 0.17 0.09 -0.04 1.64 1.24 1hfyA1 LEU 15 HB3 -1.54 -0.04 0.01 -0.04 1.64 0.04 1hfyA1 LEU 15 HG -0.64 -0.05 -0.07 -0.04 1.64 0.84 1hfyA1 LEU 15 HD13 -1.38 -0.01 -0.03 -0.04 0.93 -0.54 1hfyA1 LEU 15 HD23 -1.06 0.01 -0.01 -0.04 0.89 -0.21 1hfyA1 LYS 16 H -0.10 0.46 -0.11 -0.55 8.42 8.12 1hfyA1 LYS 16 HA 0.14 -0.10 0.38 -0.75 4.32 3.98 1hfyA1 LYS 16 HB2 -0.05 0.01 0.23 -0.04 1.87 2.03 1hfyA1 LYS 16 HB3 -0.01 0.11 0.20 -0.04 1.79 2.04 1hfyA1 LYS 16 HG2 0.05 0.04 -0.26 -0.04 1.46 1.25 1hfyA1 LYS 16 HG3 0.05 -0.23 0.11 -0.04 1.46 1.34 1hfyA1 LYS 16 HD2 -0.02 -0.00 0.06 -0.04 1.69 1.69 1hfyA1 LYS 16 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 1hfyA1 LYS 16 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1hfyA1 LYS 16 HE3 0.05 -0.09 0.02 -0.04 2.99 2.93 1hfyA1 ASP 17 H 0.23 0.15 0.24 -0.55 8.40 8.46 1hfyA1 ASP 17 HA 0.13 -0.02 -0.06 -0.75 4.63 3.92 1hfyA1 ASP 17 HB2 0.06 0.21 -0.23 -0.04 2.71 2.70 1hfyA1 ASP 17 HB3 0.04 -0.04 0.08 -0.04 2.70 2.74 1hfyA1 TYR 18 H 0.30 0.55 -0.63 -0.55 8.29 7.96 1hfyA1 TYR 18 HA 0.06 -0.00 0.42 -0.75 4.56 4.28 1hfyA1 TYR 18 HB2 -0.04 0.10 0.03 -0.04 3.06 3.11 1hfyA1 TYR 18 HB3 0.12 0.04 0.13 -0.04 2.98 3.22 1hfyA1 TYR 18 HD2 0.08 0.02 -0.09 -0.04 7.15 7.11 1hfyA1 TYR 18 HE2 0.02 0.02 0.01 -0.04 6.85 6.86 1hfyA1 GLY 19 H -0.66 0.15 0.21 -0.55 8.43 7.59 1hfyA1 GLY 19 HA2 -0.22 0.02 0.35 -0.51 4.01 3.66 1hfyA1 GLY 19 HA3 -0.06 0.06 0.38 -0.51 4.01 3.89 1hfyA1 GLY 20 H -0.03 0.57 -0.61 -0.55 8.43 7.82 1hfyA1 GLY 20 HA2 -0.00 -0.00 0.23 -0.51 4.01 3.73 1hfyA1 GLY 20 HA3 -0.01 0.11 0.63 -0.51 4.01 4.22 1hfyA1 VAL 21 H 0.11 0.59 -0.44 -0.55 8.24 7.95 1hfyA1 VAL 21 HA -0.12 0.08 0.75 -0.75 4.13 4.09 1hfyA1 VAL 21 HB -0.01 0.11 0.09 -0.04 2.12 2.27 1hfyA1 VAL 21 HG13 -1.09 0.01 -0.15 -0.04 0.97 -0.30 1hfyA1 VAL 21 HG23 -0.16 0.01 -0.12 -0.04 0.95 0.64 1hfyA1 SER 22 H -0.05 0.19 0.12 -0.55 8.46 8.17 1hfyA1 SER 22 HA 0.11 0.00 0.49 -0.75 4.49 4.33 1hfyA1 SER 22 HB2 0.07 -0.03 0.08 -0.04 3.95 4.04 1hfyA1 SER 22 HB3 0.04 0.11 0.10 -0.04 3.93 4.14 1hfyA1 LEU 23 H 0.12 0.15 0.20 -0.55 8.37 8.30 1hfyA1 LEU 23 HA 0.28 0.14 0.35 -0.75 4.35 4.37 1hfyA1 LEU 23 HB2 -0.01 -0.00 0.19 -0.04 1.64 1.78 1hfyA1 LEU 23 HB3 0.01 0.02 0.14 -0.04 1.64 1.77 1hfyA1 LEU 23 HG -0.55 -0.03 -0.10 -0.04 1.64 0.93 1hfyA1 LEU 23 HD13 -0.16 0.00 -0.10 -0.04 0.93 0.64 1hfyA1 LEU 23 HD23 -0.63 0.04 0.02 -0.04 0.89 0.28 1hfyA1 PRO 24 HA 0.30 0.14 0.34 -0.51 4.44 4.71 1hfyA1 PRO 24 HB2 0.18 0.01 -0.14 -0.04 2.28 2.28 1hfyA1 PRO 24 HB3 0.32 0.19 -0.03 -0.04 2.02 2.47 1hfyA1 PRO 24 HG2 0.18 0.05 -0.05 -0.04 2.03 2.17 1hfyA1 PRO 24 HG3 0.32 0.05 -0.05 -0.04 2.03 2.31 1hfyA1 PRO 24 HD2 0.11 0.02 -0.06 -0.04 3.68 3.72 1hfyA1 PRO 24 HD3 0.15 0.07 0.14 -0.04 3.65 3.96 1hfyA1 GLU 25 H -0.02 0.17 -0.53 -0.55 8.60 7.67 1hfyA1 GLU 25 HA -0.22 0.14 0.66 -0.75 4.29 4.11 1hfyA1 GLU 25 HB2 -0.13 -0.03 0.08 -0.04 2.09 1.97 1hfyA1 GLU 25 HB3 -0.31 0.10 0.04 -0.04 1.99 1.77 1hfyA1 GLU 25 HG2 -0.50 -0.02 -0.11 -0.04 2.34 1.67 1hfyA1 GLU 25 HG3 -0.24 0.07 0.16 -0.04 2.34 2.28 1hfyA1 TRP 26 H -0.01 0.37 -0.18 -0.55 7.97 7.60 1hfyA1 TRP 26 HA -0.16 0.06 0.44 -0.75 4.62 4.20 1hfyA1 TRP 26 HB2 -0.09 0.11 0.18 -0.04 3.23 3.39 1hfyA1 TRP 26 HB3 -0.07 -0.04 -0.05 -0.04 3.23 3.03 1hfyA1 TRP 26 HD1 -0.05 -0.17 -0.45 -0.04 7.22 6.51 1hfyA1 TRP 26 HE1 0.01 0.19 0.05 -0.04 10.20 10.41 1hfyA1 TRP 26 HE3 -0.18 -0.05 -0.01 -0.04 7.59 7.31 1hfyA1 TRP 26 HZ2 0.04 0.05 -0.04 -0.04 7.44 7.45 1hfyA1 TRP 26 HZ3 -1.10 0.01 -0.06 -0.04 7.13 5.94 1hfyA1 TRP 26 HH2 -0.19 0.02 -0.07 -0.04 7.19 6.91 1hfyA1 VAL 27 H 0.09 0.49 -0.04 -0.55 8.24 8.22 1hfyA1 VAL 27 HA 0.10 0.03 0.32 -0.75 4.13 3.82 1hfyA1 VAL 27 HB 0.19 -0.01 0.01 -0.04 2.12 2.26 1hfyA1 VAL 27 HG13 0.22 0.09 0.09 -0.04 0.97 1.32 1hfyA1 VAL 27 HG23 0.27 0.00 -0.07 -0.04 0.95 1.11 1hfyA1 CYS 28 H -0.48 0.29 -0.46 -0.55 8.50 7.31 1hfyA1 CYS 28 HA -1.82 0.03 0.41 -0.75 4.58 2.45 1hfyA1 CYS 28 HB2 -2.24 0.07 0.13 -0.04 2.97 0.90 1hfyA1 CYS 28 HB3 -0.63 0.14 0.16 -0.04 2.97 2.59 1hfyA1 THR 29 H -0.27 0.43 -0.22 -0.55 8.28 7.67 1hfyA1 THR 29 HA -0.08 0.02 0.31 -0.75 4.39 3.89 1hfyA1 THR 29 HB -0.18 0.14 0.13 -0.04 4.32 4.38 1hfyA1 THR 29 HG23 -0.44 -0.01 -0.11 -0.04 1.22 0.62 1hfyA1 ALA 30 H -0.06 0.41 -0.33 -0.55 8.40 7.88 1hfyA1 ALA 30 HA -0.15 0.14 0.44 -0.75 4.34 4.02 1hfyA1 ALA 30 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1hfyA1 PHE 31 H -0.04 0.44 -0.26 -0.55 8.34 7.93 1hfyA1 PHE 31 HA -0.79 -0.08 0.45 -0.75 4.62 3.45 1hfyA1 PHE 31 HB2 -0.30 0.00 0.09 -0.04 3.15 2.91 1hfyA1 PHE 31 HB3 -0.52 0.18 0.17 -0.04 3.06 2.84 1hfyA1 PHE 31 HD2 -0.81 0.01 -0.08 -0.04 7.28 6.36 1hfyA1 PHE 31 HE2 -0.11 -0.01 -0.04 -0.04 7.38 7.19 1hfyA1 PHE 31 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.20 1hfyA1 HIS 32 H -0.02 0.55 -0.08 -0.55 8.41 8.31 1hfyA1 HIS 32 HA -0.25 0.05 0.48 -0.75 4.63 4.15 1hfyA1 HIS 32 HB2 -0.03 0.08 0.05 -0.04 3.26 3.32 1hfyA1 HIS 32 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.17 1hfyA1 HIS 32 HD2 0.08 -0.00 0.02 -0.04 6.97 7.02 1hfyA1 HIS 32 HE1 0.31 0.03 -0.00 -0.04 7.75 8.04 1hfyA1 THR 33 H -0.06 0.15 -0.54 -0.55 8.28 7.28 1hfyA1 THR 33 HA 0.05 0.16 0.76 -0.75 4.39 4.60 1hfyA1 THR 33 HB -0.01 0.00 0.19 -0.04 4.32 4.46 1hfyA1 THR 33 HG23 0.24 -0.02 -0.27 -0.04 1.22 1.13 1hfyA1 SER 34 H -0.13 0.28 0.14 -0.55 8.46 8.20 1hfyA1 SER 34 HA -0.07 0.20 0.79 -0.75 4.49 4.65 1hfyA1 SER 34 HB2 -0.03 -0.03 0.10 -0.04 3.95 3.94 1hfyA1 SER 34 HB3 -0.01 0.16 -0.16 -0.04 3.93 3.87 1hfyA1 GLY 35 H -0.32 0.29 0.12 -0.55 8.43 7.98 1hfyA1 GLY 35 HA2 -0.64 0.13 0.42 -0.51 4.01 3.41 1hfyA1 GLY 35 HA3 -0.29 0.04 0.39 -0.51 4.01 3.64 1hfyA1 TYR 36 H -0.11 0.21 -0.20 -0.55 8.29 7.64 1hfyA1 TYR 36 HA -0.05 -0.01 0.15 -0.75 4.56 3.89 1hfyA1 TYR 36 HB2 0.04 0.33 0.35 -0.04 3.06 3.74 1hfyA1 TYR 36 HB3 0.02 -0.18 0.08 -0.04 2.98 2.86 1hfyA1 TYR 36 HD2 0.07 0.06 -0.15 -0.04 7.15 7.10 1hfyA1 TYR 36 HE2 0.15 0.09 -0.03 -0.04 6.85 7.02 1hfyA1 ASP 37 H -0.00 0.29 -0.31 -0.55 8.40 7.83 1hfyA1 ASP 37 HA 0.04 0.22 0.90 -0.75 4.63 5.04 1hfyA1 ASP 37 HB2 0.01 0.08 -0.05 -0.04 2.71 2.70 1hfyA1 ASP 37 HB3 -0.00 0.09 0.14 -0.04 2.70 2.88 1hfyA1 THR 38 H 0.03 0.62 0.23 -0.55 8.28 8.61 1hfyA1 THR 38 HA 0.02 -0.17 0.31 -0.75 4.39 3.80 1hfyA1 THR 38 HB 0.04 0.13 -0.01 -0.04 4.32 4.45 1hfyA1 THR 38 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1hfyA1 GLN 39 H 0.04 0.09 -0.45 -0.55 8.47 7.60 1hfyA1 GLN 39 HA 0.08 0.20 0.90 -0.75 4.36 4.79 1hfyA1 GLN 39 HB2 0.04 -0.01 -0.01 -0.04 2.15 2.12 1hfyA1 GLN 39 HB3 0.05 -0.07 0.17 -0.04 2.02 2.13 1hfyA1 GLN 39 HG2 0.06 0.36 0.04 -0.04 2.40 2.81 1hfyA1 GLN 39 HG3 0.04 -0.02 -0.23 -0.04 2.39 2.15 1hfyA1 GLN 39 HE21 0.03 -0.09 0.02 -0.04 6.97 6.89 1hfyA1 GLN 39 HE22 0.04 0.07 0.06 -0.04 7.69 7.82 1hfyA1 ALA 40 H 0.04 0.41 -0.28 -0.55 8.40 8.02 1hfyA1 ALA 40 HA 0.01 0.02 0.42 -0.75 4.34 4.04 1hfyA1 ALA 40 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1hfyA1 ILE 41 H -0.02 0.19 0.22 -0.55 8.25 8.09 1hfyA1 ILE 41 HA -0.14 0.32 0.96 -0.75 4.18 4.57 1hfyA1 ILE 41 HB -0.05 -0.02 0.14 -0.04 1.89 1.92 1hfyA1 ILE 41 HG12 -0.14 -0.03 -0.06 -0.04 1.49 1.22 1hfyA1 ILE 41 HG13 0.02 0.14 -0.38 -0.04 1.21 0.94 1hfyA1 ILE 41 HG23 -0.22 -0.03 -0.15 -0.04 0.93 0.49 1hfyA1 ILE 41 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.82 1hfyA1 VAL 42 H -0.12 0.47 0.24 -0.55 8.24 8.28 1hfyA1 VAL 42 HA -0.04 0.15 0.98 -0.75 4.13 4.46 1hfyA1 VAL 42 HB -0.03 -0.02 0.06 -0.04 2.12 2.10 1hfyA1 VAL 42 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.83 1hfyA1 VAL 42 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1hfyA1 GLN 43 H -0.03 0.17 0.16 -0.55 8.47 8.22 1hfyA1 GLN 43 HA -0.03 0.18 1.12 -0.75 4.36 4.88 1hfyA1 GLN 43 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 1hfyA1 GLN 43 HB3 -0.01 0.16 0.05 -0.04 2.02 2.18 1hfyA1 GLN 43 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.32 1hfyA1 GLN 43 HG3 -0.07 -0.10 -0.27 -0.04 2.39 1.91 1hfyA1 GLN 43 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1hfyA1 GLN 43 HE22 -0.05 -0.02 -0.16 -0.04 7.69 7.42 1hfyA1 ASN 44 H -0.00 0.76 0.32 -0.55 8.53 9.06 1hfyA1 ASN 44 HA -0.00 0.17 0.76 -0.75 4.76 4.94 1hfyA1 ASN 44 HB2 0.01 -0.30 0.01 -0.04 2.88 2.57 1hfyA1 ASN 44 HB3 0.00 -0.09 0.14 -0.04 2.79 2.80 1hfyA1 ASN 44 HD21 0.00 0.08 -0.29 -0.04 7.03 6.78 1hfyA1 ASN 44 HD22 0.01 -0.12 -0.34 -0.04 7.74 7.25 1hfyA1 ASN 45 H 0.00 0.13 0.13 -0.55 8.53 8.24 1hfyA1 ASN 45 HA 0.00 0.10 0.43 -0.75 4.76 4.54 1hfyA1 ASN 45 HB2 0.00 0.05 0.08 -0.04 2.88 2.98 1hfyA1 ASN 45 HB3 0.00 0.02 0.14 -0.04 2.79 2.92 1hfyA1 ASN 45 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 1hfyA1 ASN 45 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 1hfyA1 ASP 46 H 0.01 -0.04 -0.07 -0.55 8.40 7.75 1hfyA1 ASP 46 HA 0.01 0.17 0.38 -0.75 4.63 4.44 1hfyA1 ASP 46 HB2 0.01 0.04 -0.02 -0.04 2.71 2.70 1hfyA1 ASP 46 HB3 0.01 0.01 0.05 -0.04 2.70 2.72 1hfyA1 SER 47 H 0.02 -0.01 -0.06 -0.55 8.46 7.86 1hfyA1 SER 47 HA 0.05 0.30 0.92 -0.75 4.49 5.01 1hfyA1 SER 47 HB2 0.09 -0.17 0.14 -0.04 3.95 3.98 1hfyA1 SER 47 HB3 0.06 0.05 -0.16 -0.04 3.93 3.84 1hfyA1 THR 48 H 0.11 0.13 0.24 -0.55 8.28 8.20 1hfyA1 THR 48 HA -0.04 0.33 0.87 -0.75 4.39 4.79 1hfyA1 THR 48 HB 0.11 -0.11 0.03 -0.04 4.32 4.30 1hfyA1 THR 48 HG23 -0.40 0.02 -0.14 -0.04 1.22 0.67 1hfyA1 GLU 49 H -0.13 0.57 0.28 -0.55 8.60 8.78 1hfyA1 GLU 49 HA 0.21 0.20 0.60 -0.75 4.29 4.55 1hfyA1 GLU 49 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1hfyA1 GLU 49 HB3 0.11 0.05 -0.29 -0.04 1.99 1.81 1hfyA1 GLU 49 HG2 0.14 0.09 -0.22 -0.04 2.34 2.32 1hfyA1 GLU 49 HG3 0.09 -0.17 -0.53 -0.04 2.34 1.69 1hfyA1 TYR 50 H 0.41 0.46 0.06 -0.55 8.29 8.68 1hfyA1 TYR 50 HA 0.12 0.36 1.21 -0.75 4.56 5.49 1hfyA1 TYR 50 HB2 0.37 -0.04 0.03 -0.04 3.06 3.38 1hfyA1 TYR 50 HB3 0.25 0.06 -0.18 -0.04 2.98 3.07 1hfyA1 TYR 50 HD2 0.15 0.19 -0.13 -0.04 7.15 7.32 1hfyA1 TYR 50 HE2 0.08 -0.02 -0.17 -0.04 6.85 6.70 1hfyA1 GLY 51 H 0.21 0.29 0.14 -0.55 8.43 8.52 1hfyA1 GLY 51 HA2 0.12 0.13 0.27 -0.51 4.01 4.02 1hfyA1 GLY 51 HA3 0.18 0.17 0.62 -0.51 4.01 4.47 1hfyA1 LEU 52 H 0.01 0.22 0.17 -0.55 8.37 8.22 1hfyA1 LEU 52 HA -0.09 0.07 0.24 -0.75 4.35 3.83 1hfyA1 LEU 52 HB2 -0.11 0.02 -0.01 -0.04 1.64 1.49 1hfyA1 LEU 52 HB3 -0.34 -0.03 0.01 -0.04 1.64 1.24 1hfyA1 LEU 52 HG -0.49 0.02 -0.14 -0.04 1.64 1.00 1hfyA1 LEU 52 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1hfyA1 LEU 52 HD23 -0.53 -0.00 -0.12 -0.04 0.89 0.20 1hfyA1 PHE 53 H 0.07 0.09 -0.24 -0.55 8.34 7.71 1hfyA1 PHE 53 HA 0.18 0.19 0.68 -0.75 4.62 4.92 1hfyA1 PHE 53 HB2 -0.02 -0.03 -0.02 -0.04 3.15 3.04 1hfyA1 PHE 53 HB3 0.40 0.01 0.02 -0.04 3.06 3.44 1hfyA1 PHE 53 HD2 -0.22 0.02 -0.09 -0.04 7.28 6.94 1hfyA1 PHE 53 HE2 -0.16 -0.01 -0.13 -0.04 7.38 7.03 1hfyA1 PHE 53 HZ -0.30 -0.01 -0.10 -0.04 7.32 6.87 1hfyA1 GLN 54 H 0.18 0.47 -0.60 -0.55 8.47 7.97 1hfyA1 GLN 54 HA 0.18 0.00 -0.05 -0.75 4.36 3.75 1hfyA1 GLN 54 HB2 0.27 0.07 -0.26 -0.04 2.15 2.19 1hfyA1 GLN 54 HB3 0.13 -0.11 -0.00 -0.04 2.02 1.99 1hfyA1 GLN 54 HG2 0.10 0.08 -0.32 -0.04 2.40 2.22 1hfyA1 GLN 54 HG3 0.08 0.12 -0.15 -0.04 2.39 2.40 1hfyA1 GLN 54 HE21 0.02 0.01 -0.38 -0.04 6.97 6.58 1hfyA1 GLN 54 HE22 0.07 0.65 -0.21 -0.04 7.69 8.17 1hfyA1 ILE 55 H 0.21 0.51 0.01 -0.55 8.25 8.43 1hfyA1 ILE 55 HA 0.12 0.13 0.56 -0.75 4.18 4.24 1hfyA1 ILE 55 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 1hfyA1 ILE 55 HG12 -0.32 0.04 -0.13 -0.04 1.49 1.04 1hfyA1 ILE 55 HG13 0.03 0.02 -0.31 -0.04 1.21 0.90 1hfyA1 ILE 55 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 1hfyA1 ILE 55 HD13 -0.75 0.00 -0.05 -0.04 0.88 0.03 1hfyA1 ASN 56 H 0.43 0.17 0.24 -0.55 8.53 8.83 1hfyA1 ASN 56 HA 0.33 0.42 1.02 -0.75 4.76 5.78 1hfyA1 ASN 56 HB2 0.20 -0.05 0.11 -0.04 2.88 3.10 1hfyA1 ASN 56 HB3 0.24 0.18 0.07 -0.04 2.79 3.24 1hfyA1 ASN 56 HD21 0.46 0.03 0.03 -0.04 7.03 7.50 1hfyA1 ASN 56 HD22 0.28 0.16 0.04 -0.04 7.74 8.18 1hfyA1 ASN 57 H 0.25 0.42 0.31 -0.55 8.53 8.96 1hfyA1 ASN 57 HA 0.17 0.17 0.68 -0.75 4.76 5.03 1hfyA1 ASN 57 HB2 0.13 0.01 0.19 -0.04 2.88 3.16 1hfyA1 ASN 57 HB3 0.31 0.01 0.05 -0.04 2.79 3.11 1hfyA1 ASN 57 HD21 0.11 0.11 -0.03 -0.04 7.03 7.18 1hfyA1 ASN 57 HD22 0.15 -0.15 0.02 -0.04 7.74 7.72 1hfyA1 LYS 58 H 0.12 0.02 -0.27 -0.55 8.42 7.73 1hfyA1 LYS 58 HA 0.03 0.30 1.00 -0.75 4.32 4.89 1hfyA1 LYS 58 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 1hfyA1 LYS 58 HB3 0.05 0.03 -0.05 -0.04 1.79 1.78 1hfyA1 LYS 58 HG2 0.09 -0.15 0.01 -0.04 1.46 1.38 1hfyA1 LYS 58 HG3 0.01 0.06 -0.12 -0.04 1.46 1.37 1hfyA1 LYS 58 HD2 0.03 0.05 -0.05 -0.04 1.69 1.68 1hfyA1 LYS 58 HD3 0.05 -0.05 -0.09 -0.04 1.68 1.56 1hfyA1 LYS 58 HE2 0.11 -0.04 -0.03 -0.04 2.99 2.99 1hfyA1 LYS 58 HE3 0.07 0.05 -0.03 -0.04 2.99 3.03 1hfyA1 ILE 59 H -0.02 -0.10 0.09 -0.55 8.25 7.66 1hfyA1 ILE 59 HA -0.28 0.18 1.02 -0.75 4.18 4.34 1hfyA1 ILE 59 HB -0.68 -0.02 0.06 -0.04 1.89 1.21 1hfyA1 ILE 59 HG12 -0.11 -0.15 -0.42 -0.04 1.49 0.77 1hfyA1 ILE 59 HG13 -0.16 0.07 -0.08 -0.04 1.21 1.00 1hfyA1 ILE 59 HG23 -1.11 0.02 -0.05 -0.04 0.93 -0.26 1hfyA1 ILE 59 HD13 -0.17 0.08 0.02 -0.04 0.88 0.77 1hfyA1 TRP 60 H 0.05 0.15 0.26 -0.55 7.97 7.88 1hfyA1 TRP 60 HA 0.01 0.08 0.85 -0.75 4.62 4.82 1hfyA1 TRP 60 HB2 0.06 0.16 0.09 -0.04 3.23 3.49 1hfyA1 TRP 60 HB3 0.01 0.02 -0.03 -0.04 3.23 3.19 1hfyA1 TRP 60 HD1 0.05 -0.07 0.14 -0.04 7.22 7.30 1hfyA1 TRP 60 HE1 0.00 0.08 0.00 -0.04 10.20 10.24 1hfyA1 TRP 60 HE3 -0.06 -0.06 -0.03 -0.04 7.59 7.40 1hfyA1 TRP 60 HZ2 -0.13 0.07 -0.03 -0.04 7.44 7.30 1hfyA1 TRP 60 HZ3 -0.07 0.03 -0.17 -0.04 7.13 6.88 1hfyA1 TRP 60 HH2 -0.09 0.06 -0.10 -0.04 7.19 7.01 1hfyA1 CYS 61 H 0.22 0.29 0.20 -0.55 8.50 8.66 1hfyA1 CYS 61 HA 0.09 0.14 0.59 -0.75 4.58 4.65 1hfyA1 CYS 61 HB2 -0.09 0.03 -0.19 -0.04 2.97 2.67 1hfyA1 CYS 61 HB3 0.33 0.06 -0.23 -0.04 2.97 3.08 1hfyA1 LYS 62 H -0.05 0.76 0.35 -0.55 8.42 8.92 1hfyA1 LYS 62 HA -0.01 0.20 0.84 -0.75 4.32 4.60 1hfyA1 LYS 62 HB2 -0.03 0.03 -0.02 -0.04 1.87 1.81 1hfyA1 LYS 62 HB3 -0.06 -0.09 0.02 -0.04 1.79 1.62 1hfyA1 LYS 62 HG2 -0.04 -0.02 -0.17 -0.04 1.46 1.20 1hfyA1 LYS 62 HG3 -0.04 0.13 0.11 -0.04 1.46 1.62 1hfyA1 LYS 62 HD2 -0.05 0.06 -0.05 -0.04 1.69 1.61 1hfyA1 LYS 62 HD3 -0.05 -0.09 -0.09 -0.04 1.68 1.41 1hfyA1 LYS 62 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.81 1hfyA1 LYS 62 HE3 -0.07 0.16 0.07 -0.04 2.99 3.11 1hfyA1 ASP 63 H 0.00 0.61 0.30 -0.55 8.40 8.77 1hfyA1 ASP 63 HA -0.02 0.08 0.78 -0.75 4.63 4.72 1hfyA1 ASP 63 HB2 0.07 0.14 0.07 -0.04 2.71 2.96 1hfyA1 ASP 63 HB3 0.06 -0.34 -0.06 -0.04 2.70 2.33 1hfyA1 ASP 64 H 0.03 0.14 0.15 -0.55 8.40 8.17 1hfyA1 ASP 64 HA 0.01 0.16 0.44 -0.75 4.63 4.48 1hfyA1 ASP 64 HB2 0.03 -0.05 0.09 -0.04 2.71 2.74 1hfyA1 ASP 64 HB3 0.02 0.07 -0.02 -0.04 2.70 2.73 1hfyA1 GLN 65 H 0.06 -0.06 -0.06 -0.55 8.47 7.87 1hfyA1 GLN 65 HA 0.04 0.11 0.41 -0.75 4.36 4.16 1hfyA1 GLN 65 HB2 0.06 -0.02 0.07 -0.04 2.15 2.22 1hfyA1 GLN 65 HB3 0.08 -0.09 0.03 -0.04 2.02 2.00 1hfyA1 GLN 65 HG2 0.05 0.07 -0.15 -0.04 2.40 2.33 1hfyA1 GLN 65 HG3 0.04 0.02 0.02 -0.04 2.39 2.43 1hfyA1 GLN 65 HE21 0.05 -0.14 -0.17 -0.04 6.97 6.66 1hfyA1 GLN 65 HE22 0.04 0.11 -0.03 -0.04 7.69 7.78 1hfyA1 ASN 66 H 0.05 -0.08 -0.64 -0.55 8.53 7.31 1hfyA1 ASN 66 HA 0.05 0.20 0.74 -0.75 4.76 5.00 1hfyA1 ASN 66 HB2 0.05 0.08 -0.19 -0.04 2.88 2.78 1hfyA1 ASN 66 HB3 0.06 0.01 0.16 -0.04 2.79 2.98 1hfyA1 ASN 66 HD21 0.03 0.02 -0.05 -0.04 7.03 7.00 1hfyA1 ASN 66 HD22 0.05 -0.01 0.04 -0.04 7.74 7.77 1hfyA1 PRO 67 HA -0.03 0.10 0.69 -0.51 4.44 4.69 1hfyA1 PRO 67 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.19 1hfyA1 PRO 67 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 1hfyA1 PRO 67 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 1hfyA1 PRO 67 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1hfyA1 PRO 67 HD2 0.08 0.03 0.18 -0.04 3.68 3.93 1hfyA1 PRO 67 HD3 0.04 0.30 -0.17 -0.04 3.65 3.78 1hfyA1 HIS 68 H 0.12 0.12 -0.07 -0.55 8.41 8.04 1hfyA1 HIS 68 HA -0.02 0.21 0.57 -0.75 4.63 4.64 1hfyA1 HIS 68 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 1hfyA1 HIS 68 HB3 -0.02 0.01 0.17 -0.04 3.20 3.32 1hfyA1 HIS 68 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1hfyA1 HIS 68 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1hfyA1 SER 69 H 0.00 0.14 -0.93 -0.55 8.46 7.12 1hfyA1 SER 69 HA 0.00 0.12 0.34 -0.75 4.49 4.20 1hfyA1 SER 69 HB2 0.02 0.25 -0.00 -0.04 3.95 4.18 1hfyA1 SER 69 HB3 -0.01 -0.01 -0.08 -0.04 3.93 3.79 1hfyA1 ARG 70 H -0.08 0.28 0.06 -0.55 8.46 8.18 1hfyA1 ARG 70 HA -0.06 0.10 0.38 -0.75 4.34 4.01 1hfyA1 ARG 70 HB2 -0.11 0.03 0.16 -0.04 1.90 1.94 1hfyA1 ARG 70 HB3 -0.20 -0.04 0.24 -0.04 1.80 1.75 1hfyA1 ARG 70 HG2 -0.23 -0.02 -0.06 -0.04 1.67 1.31 1hfyA1 ARG 70 HG3 -0.11 0.02 0.03 -0.04 1.67 1.58 1hfyA1 ARG 70 HD2 -0.16 -0.01 0.05 -0.04 3.22 3.05 1hfyA1 ARG 70 HD3 -0.14 -0.01 0.01 -0.04 3.22 3.04 1hfyA1 ASN 71 H -0.08 -0.08 -0.63 -0.55 8.53 7.20 1hfyA1 ASN 71 HA -0.00 -0.13 -0.27 -0.75 4.76 3.60 1hfyA1 ASN 71 HB2 -0.03 0.07 -0.45 -0.04 2.88 2.42 1hfyA1 ASN 71 HB3 -0.03 0.23 -0.30 -0.04 2.79 2.64 1hfyA1 ASN 71 HD21 -0.02 -0.06 -0.14 -0.04 7.03 6.76 1hfyA1 ASN 71 HD22 -0.03 0.13 -0.09 -0.04 7.74 7.71 1hfyA1 ILE 72 H -0.16 0.48 0.02 -0.55 8.25 8.04 1hfyA1 ILE 72 HA -0.03 0.12 0.32 -0.75 4.18 3.84 1hfyA1 ILE 72 HB -0.16 -0.06 0.11 -0.04 1.89 1.73 1hfyA1 ILE 72 HG12 -0.15 0.02 0.01 -0.04 1.49 1.33 1hfyA1 ILE 72 HG13 -0.30 0.05 -0.01 -0.04 1.21 0.91 1hfyA1 ILE 72 HG23 0.14 -0.00 -0.10 -0.04 0.93 0.93 1hfyA1 ILE 72 HD13 -0.61 -0.02 -0.03 -0.04 0.88 0.18 1hfyA1 CYS 73 H 0.21 0.37 -0.04 -0.55 8.50 8.49 1hfyA1 CYS 73 HA 0.14 0.11 0.48 -0.75 4.58 4.55 1hfyA1 CYS 73 HB2 0.30 0.27 0.10 -0.04 2.97 3.61 1hfyA1 CYS 73 HB3 0.23 -0.06 0.08 -0.04 2.97 3.18 1hfyA1 ASN 74 H 0.05 0.49 -0.72 -0.55 8.53 7.81 1hfyA1 ASN 74 HA 0.00 0.03 0.25 -0.75 4.76 4.29 1hfyA1 ASN 74 HB2 0.01 0.12 -0.05 -0.04 2.88 2.93 1hfyA1 ASN 74 HB3 0.02 0.04 -0.08 -0.04 2.79 2.73 1hfyA1 ASN 74 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 1hfyA1 ASN 74 HD22 -0.01 0.08 0.01 -0.04 7.74 7.78 1hfyA1 ILE 75 H 0.00 0.11 -0.07 -0.55 8.25 7.75 1hfyA1 ILE 75 HA -0.07 0.16 0.81 -0.75 4.18 4.33 1hfyA1 ILE 75 HB -0.01 0.27 -0.35 -0.04 1.89 1.76 1hfyA1 ILE 75 HG12 -0.30 0.03 0.03 -0.04 1.49 1.20 1hfyA1 ILE 75 HG13 -0.11 0.02 0.12 -0.04 1.21 1.20 1hfyA1 ILE 75 HG23 -0.10 -0.04 -0.36 -0.04 0.93 0.39 1hfyA1 ILE 75 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.61 1hfyA1 SER 76 H -0.16 0.18 0.15 -0.55 8.46 8.08 1hfyA1 SER 76 HA -0.14 0.26 0.84 -0.75 4.49 4.69 1hfyA1 SER 76 HB2 -0.13 0.01 0.09 -0.04 3.95 3.88 1hfyA1 SER 76 HB3 -0.10 0.07 0.09 -0.04 3.93 3.95 1hfyA1 CYS 77 H -0.25 0.57 0.14 -0.55 8.50 8.42 1hfyA1 CYS 77 HA -0.57 0.07 0.13 -0.75 4.58 3.47 1hfyA1 CYS 77 HB2 -0.71 -0.02 -0.03 -0.04 2.97 2.18 1hfyA1 CYS 77 HB3 -1.89 0.05 -0.08 -0.04 2.97 1.01 1hfyA1 ASP 78 H -0.28 0.11 -0.36 -0.55 8.40 7.32 1hfyA1 ASP 78 HA -0.09 0.14 0.34 -0.75 4.63 4.27 1hfyA1 ASP 78 HB2 -0.01 0.05 0.10 -0.04 2.71 2.80 1hfyA1 ASP 78 HB3 -0.03 0.00 0.03 -0.04 2.70 2.66 1hfyA1 LYS 79 H -0.41 0.58 -0.39 -0.55 8.42 7.64 1hfyA1 LYS 79 HA -0.10 0.07 0.54 -0.75 4.32 4.08 1hfyA1 LYS 79 HB2 -0.53 0.18 0.03 -0.04 1.87 1.51 1hfyA1 LYS 79 HB3 -0.17 -0.04 0.04 -0.04 1.79 1.57 1hfyA1 LYS 79 HG2 -0.17 -0.05 0.02 -0.04 1.46 1.22 1hfyA1 LYS 79 HG3 -0.15 -0.00 0.06 -0.04 1.46 1.33 1hfyA1 LYS 79 HD2 -0.06 -0.02 0.09 -0.04 1.69 1.66 1hfyA1 LYS 79 HD3 -0.07 0.01 -0.00 -0.04 1.68 1.58 1hfyA1 LYS 79 HE2 -0.05 0.01 0.03 -0.04 2.99 2.95 1hfyA1 LYS 79 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.93 1hfyA1 PHE 80 H -0.22 0.45 -0.30 -0.55 8.34 7.71 1hfyA1 PHE 80 HA 0.06 0.12 0.69 -0.75 4.62 4.73 1hfyA1 PHE 80 HB2 0.10 0.14 -0.02 -0.04 3.15 3.33 1hfyA1 PHE 80 HB3 0.14 -0.03 0.03 -0.04 3.06 3.15 1hfyA1 PHE 80 HD2 0.04 0.04 -0.19 -0.04 7.28 7.13 1hfyA1 PHE 80 HE2 0.03 -0.00 -0.30 -0.04 7.38 7.07 1hfyA1 PHE 80 HZ 0.02 0.05 -0.15 -0.04 7.32 7.19 1hfyA1 LEU 81 H 0.09 0.25 -0.50 -0.55 8.37 7.67 1hfyA1 LEU 81 HA 0.15 0.46 1.12 -0.75 4.35 5.33 1hfyA1 LEU 81 HB2 0.10 0.04 0.05 -0.04 1.64 1.78 1hfyA1 LEU 81 HB3 0.11 -0.00 0.16 -0.04 1.64 1.87 1hfyA1 LEU 81 HG 0.31 -0.10 -0.31 -0.04 1.64 1.50 1hfyA1 LEU 81 HD13 0.26 -0.02 -0.06 -0.04 0.93 1.06 1hfyA1 LEU 81 HD23 0.21 0.09 -0.08 -0.04 0.89 1.07 1hfyA1 ASP 82 H 0.09 0.10 -0.21 -0.55 8.40 7.83 1hfyA1 ASP 82 HA 0.04 0.26 0.93 -0.75 4.63 5.12 1hfyA1 ASP 82 HB2 0.03 -0.18 0.20 -0.04 2.71 2.71 1hfyA1 ASP 82 HB3 0.03 0.07 0.05 -0.04 2.70 2.80 1hfyA1 ASP 83 H 0.03 0.11 0.13 -0.55 8.40 8.12 1hfyA1 ASP 83 HA 0.03 0.22 0.48 -0.75 4.63 4.60 1hfyA1 ASP 83 HB2 0.02 -0.03 0.07 -0.04 2.71 2.72 1hfyA1 ASP 83 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 1hfyA1 ASP 84 H 0.03 0.06 -0.17 -0.55 8.40 7.78 1hfyA1 ASP 84 HA 0.02 0.11 0.75 -0.75 4.63 4.76 1hfyA1 ASP 84 HB2 0.02 0.03 0.10 -0.04 2.71 2.81 1hfyA1 ASP 84 HB3 0.03 0.03 0.17 -0.04 2.70 2.89 1hfyA1 LEU 85 H 0.01 0.25 0.18 -0.55 8.37 8.27 1hfyA1 LEU 85 HA 0.06 0.19 0.56 -0.75 4.35 4.41 1hfyA1 LEU 85 HB2 -0.00 0.07 0.11 -0.04 1.64 1.77 1hfyA1 LEU 85 HB3 0.04 -0.03 0.10 -0.04 1.64 1.70 1hfyA1 LEU 85 HG 0.01 0.11 -0.02 -0.04 1.64 1.70 1hfyA1 LEU 85 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1hfyA1 LEU 85 HD23 0.03 0.00 -0.17 -0.04 0.89 0.72 1hfyA1 THR 86 H 0.01 0.08 -0.21 -0.55 8.28 7.61 1hfyA1 THR 86 HA -0.03 0.08 0.26 -0.75 4.39 3.95 1hfyA1 THR 86 HB 0.01 -0.02 0.09 -0.04 4.32 4.35 1hfyA1 THR 86 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1hfyA1 ASP 87 H 0.05 0.18 -0.11 -0.55 8.40 7.97 1hfyA1 ASP 87 HA 0.04 0.08 0.43 -0.75 4.63 4.44 1hfyA1 ASP 87 HB2 0.16 0.04 0.03 -0.04 2.71 2.90 1hfyA1 ASP 87 HB3 0.05 0.01 0.07 -0.04 2.70 2.80 1hfyA1 ASP 88 H 0.10 0.23 -0.40 -0.55 8.40 7.79 1hfyA1 ASP 88 HA -0.17 0.04 0.30 -0.75 4.63 4.05 1hfyA1 ASP 88 HB2 0.11 0.15 0.16 -0.04 2.71 3.09 1hfyA1 ASP 88 HB3 0.23 -0.05 -0.02 -0.04 2.70 2.83 1hfyA1 ILE 89 H -0.05 0.61 -0.05 -0.55 8.25 8.21 1hfyA1 ILE 89 HA -0.42 0.02 0.44 -0.75 4.18 3.47 1hfyA1 ILE 89 HB -0.13 0.14 0.09 -0.04 1.89 1.95 1hfyA1 ILE 89 HG12 -0.15 -0.02 -0.02 -0.04 1.49 1.25 1hfyA1 ILE 89 HG13 -0.00 0.04 0.01 -0.04 1.21 1.21 1hfyA1 ILE 89 HG23 -0.30 -0.01 -0.21 -0.04 0.93 0.37 1hfyA1 ILE 89 HD13 -0.10 -0.03 -0.05 -0.04 0.88 0.66 1hfyA1 VAL 90 H -0.11 0.39 -0.16 -0.55 8.24 7.81 1hfyA1 VAL 90 HA -0.18 0.04 0.45 -0.75 4.13 3.69 1hfyA1 VAL 90 HB -0.02 0.12 0.13 -0.04 2.12 2.31 1hfyA1 VAL 90 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 1hfyA1 VAL 90 HG23 -0.06 0.05 0.03 -0.04 0.95 0.92 1hfyA1 CYS 91 H -0.10 0.45 -0.20 -0.55 8.50 8.09 1hfyA1 CYS 91 HA -0.07 0.06 0.54 -0.75 4.58 4.35 1hfyA1 CYS 91 HB2 0.09 0.08 0.10 -0.04 2.97 3.19 1hfyA1 CYS 91 HB3 -0.32 0.10 0.08 -0.04 2.97 2.79 1hfyA1 ALA 92 H -0.39 0.50 -0.17 -0.55 8.40 7.79 1hfyA1 ALA 92 HA -0.28 0.01 0.37 -0.75 4.34 3.68 1hfyA1 ALA 92 HB3 -0.97 0.02 0.06 -0.04 1.41 0.49 1hfyA1 LYS 93 H -0.36 0.42 -0.38 -0.55 8.42 7.55 1hfyA1 LYS 93 HA -0.22 0.03 0.49 -0.75 4.32 3.87 1hfyA1 LYS 93 HB2 -0.34 0.15 0.13 -0.04 1.87 1.77 1hfyA1 LYS 93 HB3 -0.58 -0.06 0.03 -0.04 1.79 1.14 1hfyA1 LYS 93 HG2 -1.41 -0.06 0.02 -0.04 1.46 -0.02 1hfyA1 LYS 93 HG3 -0.64 0.16 0.06 -0.04 1.46 1.00 1hfyA1 LYS 93 HD2 -0.40 0.01 -0.01 -0.04 1.69 1.25 1hfyA1 LYS 93 HD3 -0.66 -0.05 0.01 -0.04 1.68 0.95 1hfyA1 LYS 93 HE2 -0.73 -0.02 0.02 -0.04 2.99 2.22 1hfyA1 LYS 93 HE3 -0.47 -0.04 -0.10 -0.04 2.99 2.34 1hfyA1 LYS 94 H -0.15 0.37 -0.16 -0.55 8.42 7.92 1hfyA1 LYS 94 HA 0.04 0.04 0.41 -0.75 4.32 4.06 1hfyA1 LYS 94 HB2 -0.01 0.09 0.12 -0.04 1.87 2.03 1hfyA1 LYS 94 HB3 0.19 -0.02 -0.00 -0.04 1.79 1.91 1hfyA1 LYS 94 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 1hfyA1 LYS 94 HG3 -0.03 0.23 0.13 -0.04 1.46 1.75 1hfyA1 LYS 94 HD2 0.14 -0.03 -0.08 -0.04 1.69 1.68 1hfyA1 LYS 94 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 1hfyA1 LYS 94 HE2 0.02 0.01 -0.08 -0.04 2.99 2.91 1hfyA1 LYS 94 HE3 0.06 0.08 -0.03 -0.04 2.99 3.06 1hfyA1 ILE 95 H -0.46 0.49 -0.13 -0.55 8.25 7.60 1hfyA1 ILE 95 HA -0.87 -0.01 0.35 -0.75 4.18 2.89 1hfyA1 ILE 95 HB -0.63 0.16 0.06 -0.04 1.89 1.43 1hfyA1 ILE 95 HG12 -3.46 -0.08 0.01 -0.04 1.49 -2.09 1hfyA1 ILE 95 HG13 -1.38 0.17 0.06 -0.04 1.21 0.01 1hfyA1 ILE 95 HG23 -1.54 0.00 -0.15 -0.04 0.93 -0.80 1hfyA1 ILE 95 HD13 -1.39 -0.02 -0.08 -0.04 0.88 -0.65 1hfyA1 LEU 96 H 0.03 0.40 -0.40 -0.55 8.37 7.86 1hfyA1 LEU 96 HA 0.22 -0.06 0.37 -0.75 4.35 4.13 1hfyA1 LEU 96 HB2 0.48 0.10 0.09 -0.04 1.64 2.27 1hfyA1 LEU 96 HB3 0.32 0.14 0.15 -0.04 1.64 2.20 1hfyA1 LEU 96 HG 0.25 0.01 -0.14 -0.04 1.64 1.71 1hfyA1 LEU 96 HD13 0.25 -0.04 -0.03 -0.04 0.93 1.06 1hfyA1 LEU 96 HD23 0.64 0.00 -0.09 -0.04 0.89 1.41 1hfyA1 ASP 97 H 0.13 0.56 -0.02 -0.55 8.40 8.52 1hfyA1 ASP 97 HA 0.11 -0.00 0.37 -0.75 4.63 4.35 1hfyA1 ASP 97 HB2 0.11 0.05 0.10 -0.04 2.71 2.92 1hfyA1 ASP 97 HB3 0.10 -0.05 0.04 -0.04 2.70 2.74 1hfyA1 LYS 98 H 0.10 0.55 -0.20 -0.55 8.42 8.32 1hfyA1 LYS 98 HA 0.11 0.11 0.81 -0.75 4.32 4.59 1hfyA1 LYS 98 HB2 0.39 0.03 0.10 -0.04 1.87 2.34 1hfyA1 LYS 98 HB3 0.27 -0.05 -0.03 -0.04 1.79 1.93 1hfyA1 LYS 98 HG2 0.25 -0.07 -0.04 -0.04 1.46 1.56 1hfyA1 LYS 98 HG3 0.12 -0.01 0.00 -0.04 1.46 1.53 1hfyA1 LYS 98 HD2 0.13 -0.13 -0.18 -0.04 1.69 1.47 1hfyA1 LYS 98 HD3 0.21 0.06 0.01 -0.04 1.68 1.91 1hfyA1 LYS 98 HE2 0.09 0.00 -0.05 -0.04 2.99 2.99 1hfyA1 LYS 98 HE3 0.10 -0.03 -0.02 -0.04 2.99 2.99 1hfyA1 VAL 99 H 0.07 0.62 0.13 -0.55 8.24 8.51 1hfyA1 VAL 99 HA 0.09 0.25 1.19 -0.75 4.13 4.90 1hfyA1 VAL 99 HB 0.11 -0.05 0.09 -0.04 2.12 2.22 1hfyA1 VAL 99 HG13 0.29 -0.02 -0.12 -0.04 0.97 1.07 1hfyA1 VAL 99 HG23 0.00 0.07 -0.05 -0.04 0.95 0.93 1hfyA1 GLY 100 H 0.06 0.39 0.21 -0.55 8.43 8.56 1hfyA1 GLY 100 HA2 0.11 0.12 0.46 -0.51 4.01 4.19 1hfyA1 GLY 100 HA3 0.07 0.08 0.66 -0.51 4.01 4.31 1hfyA1 ILE 101 H 0.11 0.18 0.16 -0.55 8.25 8.15 1hfyA1 ILE 101 HA 0.47 0.08 0.33 -0.75 4.18 4.30 1hfyA1 ILE 101 HB 0.01 0.04 0.14 -0.04 1.89 2.04 1hfyA1 ILE 101 HG12 -0.15 0.02 0.01 -0.04 1.49 1.33 1hfyA1 ILE 101 HG13 0.02 -0.05 0.08 -0.04 1.21 1.22 1hfyA1 ILE 101 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 1hfyA1 ILE 101 HD13 -0.45 0.02 -0.01 -0.04 0.88 0.40 1hfyA1 ASN 102 H 0.08 0.12 -0.41 -0.55 8.53 7.78 1hfyA1 ASN 102 HA 0.06 0.24 0.33 -0.75 4.76 4.64 1hfyA1 ASN 102 HB2 0.02 0.05 -0.02 -0.04 2.88 2.89 1hfyA1 ASN 102 HB3 -0.01 0.04 0.01 -0.04 2.79 2.78 1hfyA1 ASN 102 HD21 -0.02 -0.26 -0.19 -0.04 7.03 6.51 1hfyA1 ASN 102 HD22 -0.04 0.44 -0.02 -0.04 7.74 8.07 1hfyA1 TYR 103 H 0.09 0.46 -0.52 -0.55 8.29 7.76 1hfyA1 TYR 103 HA -0.19 0.00 0.37 -0.75 4.56 3.98 1hfyA1 TYR 103 HB2 -0.51 0.03 0.01 -0.04 3.06 2.54 1hfyA1 TYR 103 HB3 -1.23 -0.04 0.00 -0.04 2.98 1.67 1hfyA1 TYR 103 HD2 -1.65 -0.00 -0.12 -0.04 7.15 5.34 1hfyA1 TYR 103 HE2 -0.16 0.09 -0.02 -0.04 6.85 6.72 1hfyA1 TRP 104 H 0.42 0.21 -0.17 -0.55 7.97 7.88 1hfyA1 TRP 104 HA -0.07 0.18 0.62 -0.75 4.62 4.60 1hfyA1 TRP 104 HB2 0.06 0.01 0.06 -0.04 3.23 3.31 1hfyA1 TRP 104 HB3 0.07 0.01 -0.06 -0.04 3.23 3.21 1hfyA1 TRP 104 HD1 0.21 0.04 -0.12 -0.04 7.22 7.32 1hfyA1 TRP 104 HE1 0.35 0.24 0.04 -0.04 10.20 10.79 1hfyA1 TRP 104 HE3 0.08 0.12 0.07 -0.04 7.59 7.81 1hfyA1 TRP 104 HZ2 -0.35 -0.06 -0.02 -0.04 7.44 6.96 1hfyA1 TRP 104 HZ3 0.06 -0.07 -0.18 -0.04 7.13 6.90 1hfyA1 TRP 104 HH2 -0.11 0.19 0.01 -0.04 7.19 7.24 1hfyA1 LEU 105 H 0.22 0.42 0.07 -0.55 8.37 8.54 1hfyA1 LEU 105 HA 0.04 0.14 0.79 -0.75 4.35 4.56 1hfyA1 LEU 105 HB2 0.06 0.01 -0.09 -0.04 1.64 1.58 1hfyA1 LEU 105 HB3 0.01 -0.02 -0.40 -0.04 1.64 1.18 1hfyA1 LEU 105 HG -0.05 -0.01 -0.04 -0.04 1.64 1.49 1hfyA1 LEU 105 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 1hfyA1 LEU 105 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1hfyA1 ALA 106 H -0.02 0.19 0.08 -0.55 8.40 8.11 1hfyA1 ALA 106 HA -0.12 0.16 0.32 -0.75 4.34 3.94 1hfyA1 ALA 106 HB3 -0.09 0.00 0.06 -0.04 1.41 1.34 1hfyA1 HIS 107 H 0.02 0.20 -0.21 -0.55 8.41 7.87 1hfyA1 HIS 107 HA -0.01 0.16 0.61 -0.75 4.63 4.63 1hfyA1 HIS 107 HB2 -0.02 -0.01 0.03 -0.04 3.26 3.22 1hfyA1 HIS 107 HB3 -0.01 -0.10 -0.01 -0.04 3.20 3.03 1hfyA1 HIS 107 HD2 -0.01 -0.02 -0.13 -0.04 6.97 6.77 1hfyA1 HIS 107 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.71 1hfyA1 LYS 108 H 0.06 0.22 0.04 -0.55 8.42 8.18 1hfyA1 LYS 108 HA 0.00 0.15 0.37 -0.75 4.32 4.08 1hfyA1 LYS 108 HB2 0.01 0.06 0.04 -0.04 1.87 1.94 1hfyA1 LYS 108 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1hfyA1 LYS 108 HG2 -0.01 -0.02 -0.34 -0.04 1.46 1.05 1hfyA1 LYS 108 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.39 1hfyA1 LYS 108 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1hfyA1 LYS 108 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1hfyA1 LYS 108 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1hfyA1 LYS 108 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.85 1hfyA1 ALA 109 H 0.05 0.11 -0.14 -0.55 8.40 7.88 1hfyA1 ALA 109 HA 0.02 0.05 0.27 -0.75 4.34 3.93 1hfyA1 ALA 109 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 1hfyA1 LEU 110 H 0.02 0.21 -0.79 -0.55 8.37 7.27 1hfyA1 LEU 110 HA -0.00 0.02 0.32 -0.75 4.35 3.93 1hfyA1 LEU 110 HB2 -0.03 -0.06 0.07 -0.04 1.64 1.57 1hfyA1 LEU 110 HB3 -0.07 0.13 0.06 -0.04 1.64 1.72 1hfyA1 LEU 110 HG -0.49 0.03 -0.17 -0.04 1.64 0.96 1hfyA1 LEU 110 HD13 -0.25 -0.01 0.06 -0.04 0.93 0.69 1hfyA1 LEU 110 HD23 -0.26 -0.00 0.02 -0.04 0.89 0.60 1hfyA1 CYS 111 H -0.02 0.62 -0.29 -0.55 8.50 8.26 1hfyA1 CYS 111 HA 0.09 0.22 0.92 -0.75 4.58 5.06 1hfyA1 CYS 111 HB2 -0.10 0.03 0.08 -0.04 2.97 2.93 1hfyA1 CYS 111 HB3 -0.14 -0.05 0.24 -0.04 2.97 2.97 1hfyA1 SER 112 H 0.06 0.34 -0.12 -0.55 8.46 8.20 1hfyA1 SER 112 HA 0.03 0.18 0.88 -0.75 4.49 4.83 1hfyA1 SER 112 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 1hfyA1 SER 112 HB3 -0.00 0.06 -0.15 -0.04 3.93 3.79 1hfyA1 GLU 113 H 0.10 0.18 0.09 -0.55 8.60 8.42 1hfyA1 GLU 113 HA 0.05 0.15 0.87 -0.75 4.29 4.60 1hfyA1 GLU 113 HB2 0.06 0.07 0.04 -0.04 2.09 2.22 1hfyA1 GLU 113 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 1hfyA1 GLU 113 HG2 0.03 -0.02 -0.14 -0.04 2.34 2.17 1hfyA1 GLU 113 HG3 0.04 0.18 0.06 -0.04 2.34 2.58 1hfyA1 LYS 114 H 0.04 0.16 0.15 -0.55 8.42 8.21 1hfyA1 LYS 114 HA 0.01 -0.01 0.31 -0.75 4.32 3.89 1hfyA1 LYS 114 HB2 -0.01 0.19 -0.11 -0.04 1.87 1.90 1hfyA1 LYS 114 HB3 -0.05 -0.02 0.15 -0.04 1.79 1.83 1hfyA1 LYS 114 HG2 0.01 -0.10 -0.08 -0.04 1.46 1.25 1hfyA1 LYS 114 HG3 -0.01 0.07 -0.07 -0.04 1.46 1.41 1hfyA1 LYS 114 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.68 1hfyA1 LYS 114 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1hfyA1 LYS 114 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 1hfyA1 LYS 114 HE3 -0.05 -0.06 0.04 -0.04 2.99 2.88 1hfyA1 LEU 115 H 0.10 0.14 -0.38 -0.55 8.37 7.68 1hfyA1 LEU 115 HA 0.43 0.17 0.09 -0.75 4.35 4.29 1hfyA1 LEU 115 HB2 0.11 -0.02 -0.05 -0.04 1.64 1.63 1hfyA1 LEU 115 HB3 0.18 -0.05 -0.14 -0.04 1.64 1.59 1hfyA1 LEU 115 HG 0.11 0.03 -0.36 -0.04 1.64 1.38 1hfyA1 LEU 115 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.86 1hfyA1 LEU 115 HD23 0.19 0.11 -0.27 -0.04 0.89 0.88 1hfyA1 ASP 116 H 0.04 0.06 -0.43 -0.55 8.40 7.51 1hfyA1 ASP 116 HA 0.07 0.07 0.48 -0.75 4.63 4.48 1hfyA1 ASP 116 HB2 -0.01 0.05 0.08 -0.04 2.71 2.79 1hfyA1 ASP 116 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 1hfyA1 GLN 117 H -0.16 0.55 -0.26 -0.55 8.47 8.05 1hfyA1 GLN 117 HA -0.24 0.09 0.51 -0.75 4.36 3.97 1hfyA1 GLN 117 HB2 -0.54 -0.02 0.09 -0.04 2.15 1.64 1hfyA1 GLN 117 HB3 -0.32 -0.04 0.11 -0.04 2.02 1.74 1hfyA1 GLN 117 HG2 -0.60 0.26 0.07 -0.04 2.40 2.09 1hfyA1 GLN 117 HG3 -1.99 -0.02 -0.27 -0.04 2.39 0.07 1hfyA1 GLN 117 HE21 -0.07 -0.06 -0.03 -0.04 6.97 6.76 1hfyA1 GLN 117 HE22 -0.07 0.16 -0.04 -0.04 7.69 7.70 1hfyA1 TRP 118 H -0.02 0.35 -0.33 -0.55 7.97 7.42 1hfyA1 TRP 118 HA 0.01 0.12 0.57 -0.75 4.62 4.57 1hfyA1 TRP 118 HB2 0.08 0.08 0.11 -0.04 3.23 3.45 1hfyA1 TRP 118 HB3 0.11 -0.11 0.14 -0.04 3.23 3.33 1hfyA1 TRP 118 HD1 0.03 -0.03 -0.00 -0.04 7.22 7.17 1hfyA1 TRP 118 HE1 0.04 0.05 -0.07 -0.04 10.20 10.19 1hfyA1 TRP 118 HE3 0.06 -0.03 -0.09 -0.04 7.59 7.48 1hfyA1 TRP 118 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.46 1hfyA1 TRP 118 HZ3 -0.29 -0.03 -0.06 -0.04 7.13 6.71 1hfyA1 TRP 118 HH2 -0.77 0.01 -0.03 -0.04 7.19 6.36 1hfyA1 LEU 119 H 0.03 0.30 -0.49 -0.55 8.37 7.66 1hfyA1 LEU 119 HA -0.00 -0.05 0.49 -0.75 4.35 4.04 1hfyA1 LEU 119 HB2 -0.05 0.25 0.14 -0.04 1.64 1.93 1hfyA1 LEU 119 HB3 -0.09 -0.05 -0.03 -0.04 1.64 1.43 1hfyA1 LEU 119 HG 0.09 -0.05 0.09 -0.04 1.64 1.73 1hfyA1 LEU 119 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1hfyA1 LEU 119 HD23 0.19 -0.02 -0.03 -0.04 0.89 0.99 1hfyA1 CYS 120 H -1.29 0.08 0.05 -0.55 8.50 6.79 1hfyA1 CYS 120 HA -0.27 0.24 0.62 -0.75 4.58 4.42 1hfyA1 CYS 120 HB2 -0.35 0.03 -0.08 -0.04 2.97 2.52 1hfyA1 CYS 120 HB3 -1.24 0.01 0.09 -0.04 2.97 1.79