============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 2 0.900 15.045 -15.991 -0.436 -99.200 -91.000 PHE 6 1.000 1.334 -10.771 -1.753 -99.200 -91.000 PHE 38 1.000 7.641 -0.711 6.463 -99.200 -91.000 PHE 75 1.000 3.067 9.996 -5.785 -99.200 -91.000 PHE 89 1.000 -5.019 -1.544 -1.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn5A4 GLY 1 HA2 -0.12 -0.05 0.15 -0.51 4.01 3.48 2fn5A4 GLY 1 HA3 -0.02 -0.01 0.13 -0.51 4.01 3.61 2fn5A4 HIS 2 H -0.02 0.06 0.09 -0.55 8.41 7.99 2fn5A4 HIS 2 HA 0.01 0.08 0.56 -0.75 4.63 4.53 2fn5A4 HIS 2 HB2 0.02 -0.03 0.13 -0.04 3.26 3.34 2fn5A4 HIS 2 HB3 0.02 0.01 -0.00 -0.04 3.20 3.19 2fn5A4 HIS 2 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 2fn5A4 HIS 2 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 2fn5A4 MET 3 H 0.09 0.19 0.17 -0.55 8.47 8.38 2fn5A4 MET 3 HA 0.07 0.27 0.96 -0.75 4.52 5.06 2fn5A4 MET 3 HB2 0.02 0.09 -0.41 -0.04 2.15 1.81 2fn5A4 MET 3 HB3 0.01 0.00 -0.06 -0.04 2.03 1.93 2fn5A4 MET 3 HG2 -0.03 -0.07 -0.59 -0.04 2.63 1.89 2fn5A4 MET 3 HG3 -0.02 -0.03 -0.66 -0.04 2.56 1.81 2fn5A4 MET 3 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.91 2fn5A4 GLU 4 H 0.08 0.71 0.25 -0.55 8.60 9.10 2fn5A4 GLU 4 HA 0.07 0.12 0.84 -0.75 4.29 4.57 2fn5A4 GLU 4 HB2 0.13 0.01 0.06 -0.04 2.09 2.24 2fn5A4 GLU 4 HB3 0.28 -0.03 0.24 -0.04 1.99 2.44 2fn5A4 GLU 4 HG2 0.33 0.03 -0.35 -0.04 2.34 2.31 2fn5A4 GLU 4 HG3 0.13 0.01 0.00 -0.04 2.34 2.44 2fn5A4 LEU 5 H 0.02 0.21 0.12 -0.55 8.37 8.18 2fn5A4 LEU 5 HA -0.26 0.07 0.76 -0.75 4.35 4.17 2fn5A4 LEU 5 HB2 -0.02 0.01 0.10 -0.04 1.64 1.69 2fn5A4 LEU 5 HB3 -0.07 -0.01 -0.13 -0.04 1.64 1.38 2fn5A4 LEU 5 HG -0.05 -0.00 -0.08 -0.04 1.64 1.47 2fn5A4 LEU 5 HD13 -0.10 -0.02 -0.25 -0.04 0.93 0.52 2fn5A4 LEU 5 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2fn5A4 PHE 6 H -0.59 0.79 0.33 -0.55 8.34 8.32 2fn5A4 PHE 6 HA 0.02 0.20 0.98 -0.75 4.62 5.06 2fn5A4 PHE 6 HB2 0.02 0.08 -0.01 -0.04 3.15 3.20 2fn5A4 PHE 6 HB3 0.02 -0.01 -0.14 -0.04 3.06 2.89 2fn5A4 PHE 6 HD2 0.02 -0.04 -0.24 -0.04 7.28 6.98 2fn5A4 PHE 6 HE2 0.02 -0.04 -0.00 -0.04 7.38 7.31 2fn5A4 PHE 6 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.17 2fn5A4 PRO 7 HA 0.12 0.03 0.51 -0.51 4.44 4.59 2fn5A4 PRO 7 HB2 0.08 -0.01 -0.11 -0.04 2.28 2.21 2fn5A4 PRO 7 HB3 0.07 -0.00 -0.01 -0.04 2.02 2.03 2fn5A4 PRO 7 HG2 0.09 0.04 0.14 -0.04 2.03 2.25 2fn5A4 PRO 7 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 2fn5A4 PRO 7 HD2 0.18 0.12 0.25 -0.04 3.68 4.18 2fn5A4 PRO 7 HD3 0.11 0.17 0.16 -0.04 3.65 4.05 2fn5A4 VAL 8 H 0.21 0.73 0.19 -0.55 8.24 8.82 2fn5A4 VAL 8 HA 0.15 0.24 1.03 -0.75 4.13 4.79 2fn5A4 VAL 8 HB 0.25 -0.09 0.28 -0.04 2.12 2.52 2fn5A4 VAL 8 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 2fn5A4 VAL 8 HG23 0.29 0.05 -0.07 -0.04 0.95 1.17 2fn5A4 GLU 9 H 0.10 0.26 -0.03 -0.55 8.60 8.39 2fn5A4 GLU 9 HA 0.10 0.33 1.00 -0.75 4.29 4.97 2fn5A4 GLU 9 HB2 0.05 -0.04 -0.02 -0.04 2.09 2.04 2fn5A4 GLU 9 HB3 0.05 0.02 0.13 -0.04 1.99 2.15 2fn5A4 GLU 9 HG2 0.04 0.03 -0.28 -0.04 2.34 2.09 2fn5A4 GLU 9 HG3 0.02 -0.04 -0.24 -0.04 2.34 2.04 2fn5A4 LEU 10 H 0.21 0.76 0.44 -0.55 8.37 9.23 2fn5A4 LEU 10 HA 0.11 0.13 0.70 -0.75 4.35 4.53 2fn5A4 LEU 10 HB2 0.46 0.03 0.09 -0.04 1.64 2.17 2fn5A4 LEU 10 HB3 0.36 0.00 0.03 -0.04 1.64 1.98 2fn5A4 LEU 10 HG 0.06 -0.07 -0.03 -0.04 1.64 1.56 2fn5A4 LEU 10 HD13 0.06 0.00 -0.13 -0.04 0.93 0.83 2fn5A4 LEU 10 HD23 0.00 0.02 -0.01 -0.04 0.89 0.87 2fn5A4 GLU 11 H 0.06 0.20 0.07 -0.55 8.60 8.40 2fn5A4 GLU 11 HA 0.05 0.26 0.76 -0.75 4.29 4.60 2fn5A4 GLU 11 HB2 0.03 0.01 -0.07 -0.04 2.09 2.01 2fn5A4 GLU 11 HB3 0.03 -0.01 0.18 -0.04 1.99 2.15 2fn5A4 GLU 11 HG2 0.02 0.08 -0.13 -0.04 2.34 2.28 2fn5A4 GLU 11 HG3 0.02 -0.07 -0.08 -0.04 2.34 2.17 2fn5A4 LYS 12 H 0.06 0.86 0.08 -0.55 8.42 8.87 2fn5A4 LYS 12 HA 0.04 0.06 0.83 -0.75 4.32 4.50 2fn5A4 LYS 12 HB2 0.07 0.24 0.10 -0.04 1.87 2.24 2fn5A4 LYS 12 HB3 0.05 0.20 0.23 -0.04 1.79 2.22 2fn5A4 LYS 12 HG2 0.10 -0.06 -0.16 -0.04 1.46 1.30 2fn5A4 LYS 12 HG3 0.09 0.01 -0.03 -0.04 1.46 1.49 2fn5A4 LYS 12 HD2 0.04 -0.03 0.16 -0.04 1.69 1.82 2fn5A4 LYS 12 HD3 0.04 -0.10 -0.22 -0.04 1.68 1.36 2fn5A4 LYS 12 HE2 0.02 -0.38 0.01 -0.04 2.99 2.60 2fn5A4 LYS 12 HE3 0.03 0.02 0.06 -0.04 2.99 3.06 2fn5A4 ASP 13 H 0.03 0.18 0.18 -0.55 8.40 8.24 2fn5A4 ASP 13 HA 0.01 0.14 0.55 -0.75 4.63 4.58 2fn5A4 ASP 13 HB2 0.02 -0.02 0.02 -0.04 2.71 2.69 2fn5A4 ASP 13 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 2fn5A4 GLU 14 H 0.01 0.18 0.16 -0.55 8.60 8.41 2fn5A4 GLU 14 HA 0.00 0.04 0.42 -0.75 4.29 4.00 2fn5A4 GLU 14 HB2 0.00 0.07 0.09 -0.04 2.09 2.22 2fn5A4 GLU 14 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 2fn5A4 GLU 14 HG2 0.00 -0.08 0.11 -0.04 2.34 2.33 2fn5A4 GLU 14 HG3 0.00 0.07 -0.15 -0.04 2.34 2.22 2fn5A4 ASP 15 H 0.01 -0.08 -0.36 -0.55 8.40 7.42 2fn5A4 ASP 15 HA 0.00 0.11 0.39 -0.75 4.63 4.37 2fn5A4 ASP 15 HB2 0.01 -0.03 0.03 -0.04 2.71 2.67 2fn5A4 ASP 15 HB3 0.01 -0.05 -0.10 -0.04 2.70 2.52 2fn5A4 GLY 16 H 0.02 0.08 -0.52 -0.55 8.43 7.46 2fn5A4 GLY 16 HA2 0.02 0.14 -0.10 -0.51 4.01 3.56 2fn5A4 GLY 16 HA3 0.02 0.27 0.80 -0.51 4.01 4.59 2fn5A4 LEU 17 H 0.04 0.25 0.09 -0.55 8.37 8.21 2fn5A4 LEU 17 HA 0.07 0.14 0.75 -0.75 4.35 4.55 2fn5A4 LEU 17 HB2 0.08 -0.15 0.24 -0.04 1.64 1.77 2fn5A4 LEU 17 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 2fn5A4 LEU 17 HG 0.10 0.10 -0.02 -0.04 1.64 1.77 2fn5A4 LEU 17 HD13 0.27 0.03 0.02 -0.04 0.93 1.20 2fn5A4 LEU 17 HD23 0.24 0.01 -0.23 -0.04 0.89 0.86 2fn5A4 GLY 18 H 0.04 0.22 0.21 -0.55 8.43 8.35 2fn5A4 GLY 18 HA2 0.02 0.13 0.35 -0.51 4.01 4.00 2fn5A4 GLY 18 HA3 0.02 0.10 0.78 -0.51 4.01 4.41 2fn5A4 ILE 19 H 0.04 0.02 0.06 -0.55 8.25 7.82 2fn5A4 ILE 19 HA 0.02 -0.04 0.67 -0.75 4.18 4.07 2fn5A4 ILE 19 HB 0.01 0.34 0.37 -0.04 1.89 2.57 2fn5A4 ILE 19 HG12 0.08 -0.01 0.03 -0.04 1.49 1.56 2fn5A4 ILE 19 HG13 0.05 0.03 -0.35 -0.04 1.21 0.90 2fn5A4 ILE 19 HG23 0.01 -0.07 -0.05 -0.04 0.93 0.78 2fn5A4 ILE 19 HD13 0.08 0.00 -0.06 -0.04 0.88 0.87 2fn5A4 SER 20 H 0.02 0.62 0.33 -0.55 8.46 8.89 2fn5A4 SER 20 HA 0.03 0.18 0.84 -0.75 4.49 4.79 2fn5A4 SER 20 HB2 0.02 -0.09 0.05 -0.04 3.95 3.89 2fn5A4 SER 20 HB3 0.02 0.07 0.05 -0.04 3.93 4.03 2fn5A4 ILE 21 H 0.04 0.24 0.22 -0.55 8.25 8.20 2fn5A4 ILE 21 HA 0.06 0.14 1.09 -0.75 4.18 4.72 2fn5A4 ILE 21 HB 0.05 0.08 0.01 -0.04 1.89 1.99 2fn5A4 ILE 21 HG12 0.04 -0.02 -0.19 -0.04 1.49 1.29 2fn5A4 ILE 21 HG13 0.04 -0.03 0.06 -0.04 1.21 1.24 2fn5A4 ILE 21 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.68 2fn5A4 ILE 21 HD13 0.05 0.02 -0.22 -0.04 0.88 0.69 2fn5A4 ILE 22 H 0.09 0.91 0.30 -0.55 8.25 9.01 2fn5A4 ILE 22 HA 0.06 0.15 0.88 -0.75 4.18 4.51 2fn5A4 ILE 22 HB 0.05 0.05 -0.09 -0.04 1.89 1.86 2fn5A4 ILE 22 HG12 0.08 -0.01 -0.32 -0.04 1.49 1.20 2fn5A4 ILE 22 HG13 0.04 -0.04 0.05 -0.04 1.21 1.23 2fn5A4 ILE 22 HG23 0.13 0.00 -0.14 -0.04 0.93 0.88 2fn5A4 ILE 22 HD13 0.02 0.02 -0.05 -0.04 0.88 0.82 2fn5A4 GLY 23 H 0.06 0.19 0.12 -0.55 8.43 8.25 2fn5A4 GLY 23 HA2 0.06 0.15 0.80 -0.51 4.01 4.52 2fn5A4 GLY 23 HA3 0.05 -0.11 0.37 -0.51 4.01 3.80 2fn5A4 MET 24 H 0.13 0.78 0.17 -0.55 8.47 9.00 2fn5A4 MET 24 HA 0.08 0.14 0.97 -0.75 4.52 4.97 2fn5A4 MET 24 HB2 0.44 0.11 0.24 -0.04 2.15 2.90 2fn5A4 MET 24 HB3 0.14 0.01 0.03 -0.04 2.03 2.17 2fn5A4 MET 24 HG2 0.17 -0.07 -0.28 -0.04 2.63 2.41 2fn5A4 MET 24 HG3 0.02 0.03 -0.04 -0.04 2.56 2.53 2fn5A4 MET 24 HE3 0.01 0.01 0.00 -0.04 2.10 2.07 2fn5A4 GLY 25 H 0.05 0.19 0.01 -0.55 8.43 8.12 2fn5A4 GLY 25 HA2 0.02 0.00 0.45 -0.51 4.01 3.98 2fn5A4 GLY 25 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 2fn5A4 VAL 26 H 0.02 0.28 0.29 -0.55 8.24 8.29 2fn5A4 VAL 26 HA 0.04 0.08 0.84 -0.75 4.13 4.34 2fn5A4 VAL 26 HB 0.16 0.15 -0.14 -0.04 2.12 2.24 2fn5A4 VAL 26 HG13 0.08 0.01 0.01 -0.04 0.97 1.02 2fn5A4 VAL 26 HG23 0.09 -0.02 0.09 -0.04 0.95 1.07 2fn5A4 GLY 27 H 0.02 0.14 0.20 -0.55 8.43 8.25 2fn5A4 GLY 27 HA2 0.00 0.14 0.36 -0.51 4.01 4.00 2fn5A4 GLY 27 HA3 -0.01 0.22 0.98 -0.51 4.01 4.70 2fn5A4 ALA 28 H 0.01 0.15 -0.05 -0.55 8.40 7.96 2fn5A4 ALA 28 HA -0.00 0.18 0.57 -0.75 4.34 4.33 2fn5A4 ALA 28 HB3 0.00 0.06 0.05 -0.04 1.41 1.47 2fn5A4 ASP 29 H 0.01 -0.02 0.04 -0.55 8.40 7.88 2fn5A4 ASP 29 HA 0.00 0.19 0.39 -0.75 4.63 4.45 2fn5A4 ASP 29 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 2fn5A4 ASP 29 HB3 0.01 -0.05 0.05 -0.04 2.70 2.66 2fn5A4 ALA 30 H 0.00 -0.22 -0.38 -0.55 8.40 7.25 2fn5A4 ALA 30 HA -0.01 0.18 0.46 -0.75 4.34 4.22 2fn5A4 ALA 30 HB3 -0.00 0.00 0.05 -0.04 1.41 1.41 2fn5A4 GLY 31 H -0.00 0.04 -0.58 -0.55 8.43 7.34 2fn5A4 GLY 31 HA2 -0.01 0.07 0.26 -0.51 4.01 3.82 2fn5A4 GLY 31 HA3 -0.01 0.16 0.61 -0.51 4.01 4.26 2fn5A4 LEU 32 H -0.01 0.32 0.12 -0.55 8.37 8.24 2fn5A4 LEU 32 HA -0.01 0.27 0.94 -0.75 4.35 4.79 2fn5A4 LEU 32 HB2 -0.02 -0.13 0.01 -0.04 1.64 1.47 2fn5A4 LEU 32 HB3 -0.02 0.01 -0.12 -0.04 1.64 1.46 2fn5A4 LEU 32 HG -0.02 -0.04 -0.09 -0.04 1.64 1.46 2fn5A4 LEU 32 HD13 -0.01 0.06 -0.06 -0.04 0.93 0.87 2fn5A4 LEU 32 HD23 -0.01 -0.02 -0.38 -0.04 0.89 0.44 2fn5A4 GLU 33 H -0.01 0.37 0.01 -0.55 8.60 8.42 2fn5A4 GLU 33 HA -0.01 -0.15 0.14 -0.75 4.29 3.52 2fn5A4 GLU 33 HB2 -0.02 0.21 0.10 -0.04 2.09 2.34 2fn5A4 GLU 33 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 2fn5A4 GLU 33 HG2 -0.01 -0.13 -0.11 -0.04 2.34 2.06 2fn5A4 GLU 33 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.11 2fn5A4 LYS 34 H -0.02 0.14 0.10 -0.55 8.42 8.09 2fn5A4 LYS 34 HA -0.04 0.29 0.76 -0.75 4.32 4.58 2fn5A4 LYS 34 HB2 -0.05 -0.17 0.16 -0.04 1.87 1.77 2fn5A4 LYS 34 HB3 -0.04 0.09 -0.20 -0.04 1.79 1.61 2fn5A4 LYS 34 HG2 -0.03 -0.16 -0.00 -0.04 1.46 1.23 2fn5A4 LYS 34 HG3 -0.06 0.36 -0.04 -0.04 1.46 1.68 2fn5A4 LYS 34 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.56 2fn5A4 LYS 34 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 2fn5A4 LYS 34 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 2fn5A4 LYS 34 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.82 2fn5A4 LEU 35 H -0.06 0.12 0.20 -0.55 8.37 8.08 2fn5A4 LEU 35 HA -0.05 0.08 0.71 -0.75 4.35 4.33 2fn5A4 LEU 35 HB2 -0.07 -0.01 0.21 -0.04 1.64 1.72 2fn5A4 LEU 35 HB3 -0.06 -0.15 0.36 -0.04 1.64 1.74 2fn5A4 LEU 35 HG -0.10 -0.04 0.12 -0.04 1.64 1.57 2fn5A4 LEU 35 HD13 -0.17 0.04 -0.24 -0.04 0.93 0.52 2fn5A4 LEU 35 HD23 -0.07 0.02 0.10 -0.04 0.89 0.90 2fn5A4 GLY 36 H -0.05 0.15 0.14 -0.55 8.43 8.13 2fn5A4 GLY 36 HA2 -0.22 0.24 0.75 -0.51 4.01 4.27 2fn5A4 GLY 36 HA3 -0.00 0.36 0.47 -0.51 4.01 4.33 2fn5A4 ILE 37 H -0.17 0.13 -0.10 -0.55 8.25 7.56 2fn5A4 ILE 37 HA 0.00 0.31 0.79 -0.75 4.18 4.53 2fn5A4 ILE 37 HB -0.06 0.10 0.20 -0.04 1.89 2.10 2fn5A4 ILE 37 HG12 -0.03 -0.20 0.05 -0.04 1.49 1.27 2fn5A4 ILE 37 HG13 0.02 0.05 -0.05 -0.04 1.21 1.19 2fn5A4 ILE 37 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.75 2fn5A4 ILE 37 HD13 0.03 -0.02 -0.31 -0.04 0.88 0.54 2fn5A4 PHE 38 H 0.18 0.59 0.49 -0.55 8.34 9.05 2fn5A4 PHE 38 HA 0.00 0.14 1.00 -0.75 4.62 5.01 2fn5A4 PHE 38 HB2 0.00 -0.06 0.09 -0.04 3.15 3.15 2fn5A4 PHE 38 HB3 0.00 0.18 0.10 -0.04 3.06 3.30 2fn5A4 PHE 38 HD2 -0.00 0.12 -0.04 -0.04 7.28 7.32 2fn5A4 PHE 38 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.32 2fn5A4 PHE 38 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 2fn5A4 VAL 39 H 0.18 0.73 0.23 -0.55 8.24 8.83 2fn5A4 VAL 39 HA 0.06 0.02 0.84 -0.75 4.13 4.30 2fn5A4 VAL 39 HB 0.05 0.06 0.01 -0.04 2.12 2.20 2fn5A4 VAL 39 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 2fn5A4 VAL 39 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 2fn5A4 LYS 40 H 0.05 0.57 0.36 -0.55 8.42 8.85 2fn5A4 LYS 40 HA 0.03 0.16 0.69 -0.75 4.32 4.44 2fn5A4 LYS 40 HB2 0.03 -0.11 -0.44 -0.04 1.87 1.31 2fn5A4 LYS 40 HB3 0.02 0.01 -0.19 -0.04 1.79 1.58 2fn5A4 LYS 40 HG2 0.05 -0.11 -0.64 -0.04 1.46 0.72 2fn5A4 LYS 40 HG3 0.03 0.05 -0.22 -0.04 1.46 1.27 2fn5A4 LYS 40 HD2 0.03 0.08 -0.06 -0.04 1.69 1.69 2fn5A4 LYS 40 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 2fn5A4 LYS 40 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2fn5A4 LYS 40 HE3 0.01 0.03 -0.06 -0.04 2.99 2.92 2fn5A4 THR 41 H 0.02 0.36 0.30 -0.55 8.28 8.41 2fn5A4 THR 41 HA 0.01 0.21 0.75 -0.75 4.39 4.60 2fn5A4 THR 41 HB 0.01 -0.08 -0.11 -0.04 4.32 4.10 2fn5A4 THR 41 HG23 0.00 0.03 0.00 -0.04 1.22 1.22 2fn5A4 VAL 42 H -0.00 0.35 -0.00 -0.55 8.24 8.03 2fn5A4 VAL 42 HA -0.01 0.06 1.09 -0.75 4.13 4.52 2fn5A4 VAL 42 HB -0.02 0.05 0.06 -0.04 2.12 2.17 2fn5A4 VAL 42 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.63 2fn5A4 VAL 42 HG23 -0.04 -0.01 -0.44 -0.04 0.95 0.42 2fn5A4 THR 43 H 0.01 0.02 -0.15 -0.55 8.28 7.60 2fn5A4 THR 43 HA 0.01 0.24 0.05 -0.75 4.39 3.94 2fn5A4 THR 43 HB -0.00 0.20 -0.50 -0.04 4.32 3.98 2fn5A4 THR 43 HG23 0.01 -0.02 0.08 -0.04 1.22 1.24 2fn5A4 GLU 44 H 0.01 0.06 0.12 -0.55 8.60 8.24 2fn5A4 GLU 44 HA 0.00 0.23 0.75 -0.75 4.29 4.53 2fn5A4 GLU 44 HB2 0.00 -0.04 0.17 -0.04 2.09 2.18 2fn5A4 GLU 44 HB3 0.00 0.07 0.13 -0.04 1.99 2.16 2fn5A4 GLU 44 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 2fn5A4 GLU 44 HG3 0.01 -0.07 -0.23 -0.04 2.34 2.01 2fn5A4 GLY 45 H 0.00 0.17 0.03 -0.55 8.43 8.08 2fn5A4 GLY 45 HA2 -0.00 0.28 1.05 -0.51 4.01 4.83 2fn5A4 GLY 45 HA3 0.00 0.06 0.39 -0.51 4.01 3.95 2fn5A4 GLY 46 H 0.00 0.31 -0.70 -0.55 8.43 7.50 2fn5A4 GLY 46 HA2 0.01 0.29 0.85 -0.51 4.01 4.65 2fn5A4 GLY 46 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 2fn5A4 ALA 47 H 0.01 0.17 0.15 -0.55 8.40 8.19 2fn5A4 ALA 47 HA 0.01 0.11 0.09 -0.75 4.34 3.80 2fn5A4 ALA 47 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 2fn5A4 ALA 48 H 0.01 0.03 -0.52 -0.55 8.40 7.38 2fn5A4 ALA 48 HA -0.01 0.08 0.50 -0.75 4.34 4.17 2fn5A4 ALA 48 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 2fn5A4 GLN 49 H -0.01 0.18 0.03 -0.55 8.47 8.12 2fn5A4 GLN 49 HA -0.02 0.11 0.52 -0.75 4.36 4.21 2fn5A4 GLN 49 HB2 -0.01 0.02 0.14 -0.04 2.15 2.27 2fn5A4 GLN 49 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 2fn5A4 GLN 49 HG2 -0.02 -0.10 0.01 -0.04 2.40 2.26 2fn5A4 GLN 49 HG3 -0.01 0.23 0.11 -0.04 2.39 2.68 2fn5A4 GLN 49 HE21 -0.00 0.50 -0.16 -0.04 6.97 7.26 2fn5A4 GLN 49 HE22 -0.00 -0.14 -0.15 -0.04 7.69 7.35 2fn5A4 ARG 50 H -0.00 0.44 -0.31 -0.55 8.46 8.03 2fn5A4 ARG 50 HA -0.00 0.10 0.47 -0.75 4.34 4.15 2fn5A4 ARG 50 HB2 0.00 -0.10 -0.17 -0.04 1.90 1.60 2fn5A4 ARG 50 HB3 0.00 0.01 -0.10 -0.04 1.80 1.67 2fn5A4 ARG 50 HG2 0.00 0.17 -0.37 -0.04 1.67 1.43 2fn5A4 ARG 50 HG3 0.00 -0.10 -0.25 -0.04 1.67 1.29 2fn5A4 ARG 50 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 2fn5A4 ARG 50 HD3 0.00 0.01 -0.10 -0.04 3.22 3.08 2fn5A4 ASP 51 H 0.00 0.29 -0.41 -0.55 8.40 7.73 2fn5A4 ASP 51 HA 0.00 0.04 0.47 -0.75 4.63 4.38 2fn5A4 ASP 51 HB2 0.01 0.16 0.25 -0.04 2.71 3.09 2fn5A4 ASP 51 HB3 -0.00 0.03 0.23 -0.04 2.70 2.91 2fn5A4 GLY 52 H -0.01 0.38 -0.13 -0.55 8.43 8.12 2fn5A4 GLY 52 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 2fn5A4 GLY 52 HA3 -0.01 0.14 0.19 -0.51 4.01 3.82 2fn5A4 ARG 53 H -0.01 0.06 -0.61 -0.55 8.46 7.36 2fn5A4 ARG 53 HA -0.01 0.15 0.53 -0.75 4.34 4.25 2fn5A4 ARG 53 HB2 -0.01 0.07 0.03 -0.04 1.90 1.96 2fn5A4 ARG 53 HB3 0.01 -0.07 -0.03 -0.04 1.80 1.67 2fn5A4 ARG 53 HG2 -0.05 0.03 0.06 -0.04 1.67 1.66 2fn5A4 ARG 53 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.61 2fn5A4 ARG 53 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.09 2fn5A4 ARG 53 HD3 0.03 -0.00 -0.10 -0.04 3.22 3.10 2fn5A4 ILE 54 H -0.03 0.01 -0.18 -0.55 8.25 7.50 2fn5A4 ILE 54 HA 0.00 0.15 0.68 -0.75 4.18 4.26 2fn5A4 ILE 54 HB -0.15 -0.02 -0.02 -0.04 1.89 1.67 2fn5A4 ILE 54 HG12 -0.20 0.09 -0.08 -0.04 1.49 1.26 2fn5A4 ILE 54 HG13 -0.17 -0.00 0.03 -0.04 1.21 1.03 2fn5A4 ILE 54 HG23 -0.15 -0.01 -0.15 -0.04 0.93 0.58 2fn5A4 ILE 54 HD13 -0.88 -0.02 -0.06 -0.04 0.88 -0.12 2fn5A4 GLN 55 H -0.02 0.14 0.10 -0.55 8.47 8.14 2fn5A4 GLN 55 HA -0.02 0.32 0.86 -0.75 4.36 4.78 2fn5A4 GLN 55 HB2 0.02 -0.01 -0.07 -0.04 2.15 2.05 2fn5A4 GLN 55 HB3 0.01 -0.11 0.10 -0.04 2.02 1.97 2fn5A4 GLN 55 HG2 0.00 0.13 -0.12 -0.04 2.40 2.38 2fn5A4 GLN 55 HG3 0.02 0.07 -0.57 -0.04 2.39 1.86 2fn5A4 GLN 55 HE21 0.05 0.01 -0.11 -0.04 6.97 6.87 2fn5A4 GLN 55 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.62 2fn5A4 VAL 56 H -0.00 0.26 0.10 -0.55 8.24 8.05 2fn5A4 VAL 56 HA 0.00 0.09 0.33 -0.75 4.13 3.79 2fn5A4 VAL 56 HB -0.00 -0.02 0.02 -0.04 2.12 2.07 2fn5A4 VAL 56 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2fn5A4 VAL 56 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.73 2fn5A4 ASN 57 H 0.02 -0.02 -0.46 -0.55 8.53 7.53 2fn5A4 ASN 57 HA 0.04 0.27 0.74 -0.75 4.76 5.06 2fn5A4 ASN 57 HB2 0.02 -0.02 -0.01 -0.04 2.88 2.83 2fn5A4 ASN 57 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 2fn5A4 ASN 57 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2fn5A4 ASN 57 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.72 2fn5A4 ASP 58 H 0.05 0.13 -0.55 -0.55 8.40 7.47 2fn5A4 ASP 58 HA 0.07 0.24 0.71 -0.75 4.63 4.89 2fn5A4 ASP 58 HB2 -0.00 0.14 0.02 -0.04 2.71 2.82 2fn5A4 ASP 58 HB3 -0.01 -0.10 0.07 -0.04 2.70 2.62 2fn5A4 GLN 59 H -0.03 0.24 0.15 -0.55 8.47 8.28 2fn5A4 GLN 59 HA -0.12 0.16 0.96 -0.75 4.36 4.61 2fn5A4 GLN 59 HB2 -0.28 0.06 -0.19 -0.04 2.15 1.70 2fn5A4 GLN 59 HB3 -0.18 -0.03 0.08 -0.04 2.02 1.85 2fn5A4 GLN 59 HG2 -0.32 -0.01 -0.34 -0.04 2.40 1.69 2fn5A4 GLN 59 HG3 -0.85 0.05 -0.45 -0.04 2.39 1.10 2fn5A4 GLN 59 HE21 -0.16 0.00 -0.09 -0.04 6.97 6.68 2fn5A4 GLN 59 HE22 -0.19 -0.01 -0.08 -0.04 7.69 7.37 2fn5A4 ILE 60 H -0.07 0.50 0.12 -0.55 8.25 8.25 2fn5A4 ILE 60 HA 0.02 -0.00 0.40 -0.75 4.18 3.85 2fn5A4 ILE 60 HB 0.02 0.01 0.07 -0.04 1.89 1.95 2fn5A4 ILE 60 HG12 0.03 0.06 -0.14 -0.04 1.49 1.40 2fn5A4 ILE 60 HG13 0.09 -0.01 -0.12 -0.04 1.21 1.13 2fn5A4 ILE 60 HG23 0.10 -0.02 -0.29 -0.04 0.93 0.68 2fn5A4 ILE 60 HD13 0.13 -0.00 -0.16 -0.04 0.88 0.80 2fn5A4 VAL 61 H -0.02 0.26 0.32 -0.55 8.24 8.25 2fn5A4 VAL 61 HA -0.06 0.11 0.66 -0.75 4.13 4.08 2fn5A4 VAL 61 HB -0.06 0.45 0.21 -0.04 2.12 2.68 2fn5A4 VAL 61 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.75 2fn5A4 VAL 61 HG23 -0.11 0.03 0.00 -0.04 0.95 0.84 2fn5A4 GLU 62 H 0.00 0.56 0.19 -0.55 8.60 8.80 2fn5A4 GLU 62 HA 0.01 -0.06 0.83 -0.75 4.29 4.31 2fn5A4 GLU 62 HB2 -0.01 0.12 -0.14 -0.04 2.09 2.01 2fn5A4 GLU 62 HB3 -0.01 0.07 0.08 -0.04 1.99 2.08 2fn5A4 GLU 62 HG2 -0.01 -0.09 -0.21 -0.04 2.34 1.99 2fn5A4 GLU 62 HG3 -0.00 -0.29 -0.01 -0.04 2.34 2.00 2fn5A4 VAL 63 H 0.01 0.18 0.09 -0.55 8.24 7.97 2fn5A4 VAL 63 HA -0.10 0.38 1.23 -0.75 4.13 4.88 2fn5A4 VAL 63 HB -0.02 -0.01 0.04 -0.04 2.12 2.09 2fn5A4 VAL 63 HG13 -0.22 0.02 -0.21 -0.04 0.97 0.52 2fn5A4 VAL 63 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.75 2fn5A4 ASP 64 H -0.13 0.75 0.30 -0.55 8.40 8.77 2fn5A4 ASP 64 HA -0.08 0.01 0.36 -0.75 4.63 4.17 2fn5A4 ASP 64 HB2 -0.12 -0.04 -0.12 -0.04 2.71 2.39 2fn5A4 ASP 64 HB3 -0.06 0.12 -0.17 -0.04 2.70 2.55 2fn5A4 GLY 65 H -0.03 0.02 -0.76 -0.55 8.43 7.12 2fn5A4 GLY 65 HA2 -0.01 -0.02 0.20 -0.51 4.01 3.67 2fn5A4 GLY 65 HA3 -0.01 0.20 0.62 -0.51 4.01 4.31 2fn5A4 ILE 66 H -0.00 0.53 -0.11 -0.55 8.25 8.12 2fn5A4 ILE 66 HA 0.04 0.17 0.47 -0.75 4.18 4.11 2fn5A4 ILE 66 HB 0.02 0.08 0.06 -0.04 1.89 2.01 2fn5A4 ILE 66 HG12 0.23 0.02 -0.02 -0.04 1.49 1.68 2fn5A4 ILE 66 HG13 0.07 0.04 0.02 -0.04 1.21 1.31 2fn5A4 ILE 66 HG23 0.11 -0.05 -0.18 -0.04 0.93 0.77 2fn5A4 ILE 66 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.80 2fn5A4 SER 67 H 0.01 -0.09 -0.36 -0.55 8.46 7.47 2fn5A4 SER 67 HA -0.00 -0.09 0.38 -0.75 4.49 4.03 2fn5A4 SER 67 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 2fn5A4 SER 67 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 2fn5A4 LEU 68 H 0.01 0.15 0.10 -0.55 8.37 8.09 2fn5A4 LEU 68 HA -0.10 0.30 0.52 -0.75 4.35 4.32 2fn5A4 LEU 68 HB2 0.11 -0.07 0.05 -0.04 1.64 1.69 2fn5A4 LEU 68 HB3 0.21 0.01 -0.10 -0.04 1.64 1.71 2fn5A4 LEU 68 HG 0.02 0.27 -0.15 -0.04 1.64 1.74 2fn5A4 LEU 68 HD13 0.03 0.01 -0.09 -0.04 0.93 0.85 2fn5A4 LEU 68 HD23 0.07 -0.06 -0.12 -0.04 0.89 0.74 2fn5A4 VAL 69 H -0.04 0.01 -0.51 -0.55 8.24 7.15 2fn5A4 VAL 69 HA -0.06 -0.08 0.60 -0.75 4.13 3.83 2fn5A4 VAL 69 HB -0.05 0.08 0.12 -0.04 2.12 2.22 2fn5A4 VAL 69 HG13 -0.05 0.00 -0.02 -0.04 0.97 0.86 2fn5A4 VAL 69 HG23 -0.04 -0.02 0.05 -0.04 0.95 0.90 2fn5A4 GLY 70 H -0.07 0.05 0.33 -0.55 8.43 8.19 2fn5A4 GLY 70 HA2 -0.06 0.02 0.10 -0.51 4.01 3.56 2fn5A4 GLY 70 HA3 -0.08 0.25 0.72 -0.51 4.01 4.38 2fn5A4 VAL 71 H -0.08 0.06 0.24 -0.55 8.24 7.92 2fn5A4 VAL 71 HA -0.15 0.21 0.67 -0.75 4.13 4.10 2fn5A4 VAL 71 HB -0.21 -0.19 0.18 -0.04 2.12 1.86 2fn5A4 VAL 71 HG13 -0.70 0.04 -0.24 -0.04 0.97 0.03 2fn5A4 VAL 71 HG23 0.08 0.09 -0.05 -0.04 0.95 1.03 2fn5A4 THR 72 H 0.02 0.13 0.16 -0.55 8.28 8.04 2fn5A4 THR 72 HA 0.02 0.23 0.73 -0.75 4.39 4.62 2fn5A4 THR 72 HB 0.04 -0.13 0.19 -0.04 4.32 4.39 2fn5A4 THR 72 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 2fn5A4 GLN 73 H 0.04 0.25 0.18 -0.55 8.47 8.40 2fn5A4 GLN 73 HA 0.06 0.13 0.36 -0.75 4.36 4.14 2fn5A4 GLN 73 HB2 0.04 0.05 -0.00 -0.04 2.15 2.20 2fn5A4 GLN 73 HB3 0.04 0.01 0.19 -0.04 2.02 2.22 2fn5A4 GLN 73 HG2 0.03 0.04 -0.24 -0.04 2.40 2.20 2fn5A4 GLN 73 HG3 0.03 0.08 0.04 -0.04 2.39 2.50 2fn5A4 GLN 73 HE21 0.03 0.05 0.04 -0.04 6.97 7.04 2fn5A4 GLN 73 HE22 0.03 0.07 -0.04 -0.04 7.69 7.70 2fn5A4 ASN 74 H 0.06 0.06 -0.17 -0.55 8.53 7.94 2fn5A4 ASN 74 HA 0.03 0.15 0.35 -0.75 4.76 4.54 2fn5A4 ASN 74 HB2 0.03 0.10 0.03 -0.04 2.88 2.99 2fn5A4 ASN 74 HB3 0.03 0.04 0.07 -0.04 2.79 2.89 2fn5A4 ASN 74 HD21 0.09 0.04 -0.04 -0.04 7.03 7.09 2fn5A4 ASN 74 HD22 0.08 0.07 -0.26 -0.04 7.74 7.59 2fn5A4 PHE 75 H 0.18 0.00 -0.30 -0.55 8.34 7.66 2fn5A4 PHE 75 HA -0.00 0.15 0.44 -0.75 4.62 4.45 2fn5A4 PHE 75 HB2 -0.00 -0.04 0.12 -0.04 3.15 3.18 2fn5A4 PHE 75 HB3 -0.00 0.04 0.12 -0.04 3.06 3.17 2fn5A4 PHE 75 HD2 -0.01 -0.03 -0.16 -0.04 7.28 7.04 2fn5A4 PHE 75 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.25 2fn5A4 PHE 75 HZ -0.01 0.09 -0.05 -0.04 7.32 7.30 2fn5A4 ALA 76 H 0.20 0.48 -0.13 -0.55 8.40 8.41 2fn5A4 ALA 76 HA 0.16 0.03 0.29 -0.75 4.34 4.06 2fn5A4 ALA 76 HB3 0.09 0.02 0.03 -0.04 1.41 1.50 2fn5A4 ALA 77 H 0.04 0.69 -0.15 -0.55 8.40 8.43 2fn5A4 ALA 77 HA 0.02 -0.02 0.27 -0.75 4.34 3.86 2fn5A4 ALA 77 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2fn5A4 THR 78 H -0.05 0.35 -0.47 -0.55 8.28 7.56 2fn5A4 THR 78 HA -0.07 0.04 0.43 -0.75 4.39 4.03 2fn5A4 THR 78 HB -0.27 0.20 0.22 -0.04 4.32 4.42 2fn5A4 THR 78 HG23 -0.17 -0.02 -0.07 -0.04 1.22 0.92 2fn5A4 VAL 79 H -0.16 0.51 -0.10 -0.55 8.24 7.94 2fn5A4 VAL 79 HA -0.13 0.07 0.43 -0.75 4.13 3.75 2fn5A4 VAL 79 HB -0.00 0.06 0.16 -0.04 2.12 2.30 2fn5A4 VAL 79 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.77 2fn5A4 VAL 79 HG23 -0.14 0.08 -0.02 -0.04 0.95 0.83 2fn5A4 LEU 80 H -0.01 0.70 -0.06 -0.55 8.37 8.47 2fn5A4 LEU 80 HA 0.03 -0.00 0.31 -0.75 4.35 3.93 2fn5A4 LEU 80 HB2 0.05 0.10 -0.02 -0.04 1.64 1.72 2fn5A4 LEU 80 HB3 0.08 -0.08 0.04 -0.04 1.64 1.65 2fn5A4 LEU 80 HG 0.12 -0.03 -0.12 -0.04 1.64 1.56 2fn5A4 LEU 80 HD13 0.26 -0.02 -0.08 -0.04 0.93 1.04 2fn5A4 LEU 80 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.79 2fn5A4 ARG 81 H -0.03 0.18 -1.02 -0.55 8.46 7.03 2fn5A4 ARG 81 HA 0.00 0.04 0.92 -0.75 4.34 4.54 2fn5A4 ARG 81 HB2 -0.01 0.03 0.08 -0.04 1.90 1.95 2fn5A4 ARG 81 HB3 -0.04 0.12 0.23 -0.04 1.80 2.07 2fn5A4 ARG 81 HG2 -0.01 -0.03 0.12 -0.04 1.67 1.71 2fn5A4 ARG 81 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 2fn5A4 ARG 81 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.08 2fn5A4 ARG 81 HD3 -0.03 0.09 -0.40 -0.04 3.22 2.84 2fn5A4 ASN 82 H -0.05 0.36 0.01 -0.55 8.53 8.30 2fn5A4 ASN 82 HA -0.03 0.09 0.49 -0.75 4.76 4.55 2fn5A4 ASN 82 HB2 -0.08 0.07 0.21 -0.04 2.88 3.04 2fn5A4 ASN 82 HB3 -0.06 -0.08 0.12 -0.04 2.79 2.73 2fn5A4 ASN 82 HD21 -0.09 0.60 0.11 -0.04 7.03 7.62 2fn5A4 ASN 82 HD22 -0.07 -0.10 -0.01 -0.04 7.74 7.51 2fn5A4 THR 83 H -0.03 0.01 -0.54 -0.55 8.28 7.17 2fn5A4 THR 83 HA -0.06 -0.02 0.40 -0.75 4.39 3.95 2fn5A4 THR 83 HB -0.03 0.08 -0.10 -0.04 4.32 4.23 2fn5A4 THR 83 HG23 -0.10 0.04 -0.05 -0.04 1.22 1.07 2fn5A4 LYS 84 H -0.04 0.04 -0.02 -0.55 8.42 7.85 2fn5A4 LYS 84 HA -0.00 0.30 0.64 -0.75 4.32 4.50 2fn5A4 LYS 84 HB2 -0.01 -0.25 0.14 -0.04 1.87 1.71 2fn5A4 LYS 84 HB3 -0.01 0.14 0.01 -0.04 1.79 1.88 2fn5A4 LYS 84 HG2 -0.02 0.00 0.00 -0.04 1.46 1.40 2fn5A4 LYS 84 HG3 -0.03 0.08 -0.02 -0.04 1.46 1.45 2fn5A4 LYS 84 HD2 -0.04 -0.04 -0.25 -0.04 1.69 1.31 2fn5A4 LYS 84 HD3 -0.02 -0.09 -0.04 -0.04 1.68 1.48 2fn5A4 LYS 84 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2fn5A4 LYS 84 HE3 -0.05 -0.03 0.01 -0.04 2.99 2.88 2fn5A4 GLY 85 H -0.00 0.09 -0.02 -0.55 8.43 7.95 2fn5A4 GLY 85 HA2 0.02 0.06 0.11 -0.51 4.01 3.69 2fn5A4 GLY 85 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 2fn5A4 ASN 86 H -0.00 0.07 0.02 -0.55 8.53 8.07 2fn5A4 ASN 86 HA 0.02 0.44 0.83 -0.75 4.76 5.30 2fn5A4 ASN 86 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.94 2fn5A4 ASN 86 HB3 -0.00 -0.00 -0.05 -0.04 2.79 2.69 2fn5A4 ASN 86 HD21 0.01 -0.06 0.03 -0.04 7.03 6.96 2fn5A4 ASN 86 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2fn5A4 VAL 87 H 0.02 0.86 0.44 -0.55 8.24 9.01 2fn5A4 VAL 87 HA -0.17 0.13 0.92 -0.75 4.13 4.25 2fn5A4 VAL 87 HB -0.41 -0.07 0.08 -0.04 2.12 1.69 2fn5A4 VAL 87 HG13 -0.83 -0.02 -0.17 -0.04 0.97 -0.09 2fn5A4 VAL 87 HG23 -0.05 0.04 -0.22 -0.04 0.95 0.68 2fn5A4 ARG 88 H -0.16 0.17 0.11 -0.55 8.46 8.02 2fn5A4 ARG 88 HA 0.02 0.31 0.92 -0.75 4.34 4.84 2fn5A4 ARG 88 HB2 -0.05 -0.07 0.16 -0.04 1.90 1.90 2fn5A4 ARG 88 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 2fn5A4 ARG 88 HG2 0.02 0.04 -0.15 -0.04 1.67 1.54 2fn5A4 ARG 88 HG3 -0.02 -0.01 -0.21 -0.04 1.67 1.39 2fn5A4 ARG 88 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 2fn5A4 ARG 88 HD3 0.01 0.01 -0.07 -0.04 3.22 3.12 2fn5A4 PHE 89 H 0.23 0.97 0.22 -0.55 8.34 9.20 2fn5A4 PHE 89 HA 0.01 0.03 0.79 -0.75 4.62 4.70 2fn5A4 PHE 89 HB2 0.04 0.05 0.28 -0.04 3.15 3.49 2fn5A4 PHE 89 HB3 0.01 -0.04 -0.03 -0.04 3.06 2.96 2fn5A4 PHE 89 HD2 0.02 0.13 0.02 -0.04 7.28 7.41 2fn5A4 PHE 89 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2fn5A4 PHE 89 HZ 0.01 0.01 -0.07 -0.04 7.32 7.24 2fn5A4 VAL 90 H 0.05 0.83 0.23 -0.55 8.24 8.80 2fn5A4 VAL 90 HA 0.05 0.38 1.04 -0.75 4.13 4.84 2fn5A4 VAL 90 HB -0.00 -0.12 0.28 -0.04 2.12 2.23 2fn5A4 VAL 90 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.62 2fn5A4 VAL 90 HG23 0.02 0.01 -0.09 -0.04 0.95 0.86 2fn5A4 ILE 91 H -0.04 0.58 0.28 -0.55 8.25 8.52 2fn5A4 ILE 91 HA -0.12 0.07 0.90 -0.75 4.18 4.28 2fn5A4 ILE 91 HB -0.07 0.08 0.08 -0.04 1.89 1.94 2fn5A4 ILE 91 HG12 -0.00 0.08 -0.06 -0.04 1.49 1.47 2fn5A4 ILE 91 HG13 0.09 -0.16 -0.48 -0.04 1.21 0.63 2fn5A4 ILE 91 HG23 -0.11 0.08 0.03 -0.04 0.93 0.88 2fn5A4 ILE 91 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2fn5A4 GLY 92 H -0.23 0.23 0.21 -0.55 8.43 8.10 2fn5A4 GLY 92 HA2 -0.82 0.32 1.42 -0.51 4.01 4.41 2fn5A4 GLY 92 HA3 -0.25 -0.02 0.20 -0.51 4.01 3.43 2fn5A4 ARG 93 H -0.14 0.62 0.33 -0.55 8.46 8.72 2fn5A4 ARG 93 HA 0.03 0.19 1.07 -0.75 4.34 4.88 2fn5A4 ARG 93 HB2 0.30 0.02 -0.07 -0.04 1.90 2.11 2fn5A4 ARG 93 HB3 0.42 0.01 0.10 -0.04 1.80 2.29 2fn5A4 ARG 93 HG2 0.15 0.02 -0.03 -0.04 1.67 1.77 2fn5A4 ARG 93 HG3 0.12 -0.04 -0.16 -0.04 1.67 1.54 2fn5A4 ARG 93 HD2 0.08 -0.08 0.16 -0.04 3.22 3.33 2fn5A4 ARG 93 HD3 0.10 -0.00 0.00 -0.04 3.22 3.28 2fn5A4 GLU 94 H 0.06 0.20 0.06 -0.55 8.60 8.37 2fn5A4 GLU 94 HA 0.07 0.42 0.84 -0.75 4.29 4.86 2fn5A4 GLU 94 HB2 0.05 0.02 -0.01 -0.04 2.09 2.11 2fn5A4 GLU 94 HB3 0.04 0.04 -0.15 -0.04 1.99 1.88 2fn5A4 GLU 94 HG2 0.05 -0.05 0.07 -0.04 2.34 2.37 2fn5A4 GLU 94 HG3 0.05 -0.01 0.05 -0.04 2.34 2.38