============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 10 1.000 -25.593 16.087 -7.511 -99.200 -91.000 PHE 14 1.000 -36.018 19.643 -6.922 -99.200 -91.000 PHE 17 1.000 -34.512 17.519 -14.262 -99.200 -91.000 PHE 63 1.000 -31.857 18.829 -3.352 -99.200 -91.000 PHE 66 1.000 -32.445 16.249 -9.202 -99.200 -91.000 PHE 85 1.000 -20.445 12.018 -25.784 -99.200 -91.000 PHE 88 1.000 -25.195 17.222 -21.792 -99.200 -91.000 TYR 95 0.840 -13.196 14.533 -28.970 -99.200 -91.000 HIS 103 0.900 -25.006 26.229 -28.769 -99.200 -91.000 TYR 134 0.840 -19.644 6.748 -24.056 -99.200 -91.000 PHE 137 1.000 -22.246 12.177 -20.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3if7A1 GLN 3 HA 0.01 -0.07 0.21 -0.75 4.36 3.76 3if7A1 GLN 3 HB2 0.01 -0.03 0.02 -0.04 2.15 2.10 3if7A1 GLN 3 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 3if7A1 GLN 3 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.28 3if7A1 GLN 3 HG3 0.02 0.12 -0.58 -0.04 2.39 1.91 3if7A1 GLN 3 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 3if7A1 GLN 3 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 3if7A1 LEU 4 H 0.03 0.07 0.08 -0.55 8.37 8.00 3if7A1 LEU 4 HA 0.08 0.04 0.49 -0.75 4.35 4.20 3if7A1 LEU 4 HB2 0.05 -0.03 0.08 -0.04 1.64 1.69 3if7A1 LEU 4 HB3 0.10 -0.03 -0.10 -0.04 1.64 1.57 3if7A1 LEU 4 HG 0.06 0.07 0.07 -0.04 1.64 1.80 3if7A1 LEU 4 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 3if7A1 LEU 4 HD23 0.26 0.01 -0.05 -0.04 0.89 1.07 3if7A1 THR 5 H 0.04 0.09 0.23 -0.55 8.28 8.09 3if7A1 THR 5 HA 0.03 0.28 0.87 -0.75 4.39 4.80 3if7A1 THR 5 HB 0.01 -0.10 0.16 -0.04 4.32 4.35 3if7A1 THR 5 HG23 0.01 0.09 0.02 -0.04 1.22 1.30 3if7A1 GLU 6 H 0.02 0.24 0.15 -0.55 8.60 8.46 3if7A1 GLU 6 HA 0.04 0.11 0.39 -0.75 4.29 4.07 3if7A1 GLU 6 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 3if7A1 GLU 6 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 3if7A1 GLU 6 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.17 3if7A1 GLU 6 HG3 0.02 0.02 0.03 -0.04 2.34 2.38 3if7A1 GLU 7 H 0.01 0.13 -0.10 -0.55 8.60 8.09 3if7A1 GLU 7 HA -0.00 0.09 0.40 -0.75 4.29 4.02 3if7A1 GLN 8 H -0.01 0.06 -0.28 -0.55 8.47 7.70 3if7A1 GLN 8 HA -0.15 0.09 0.38 -0.75 4.36 3.92 3if7A1 GLN 8 HB2 0.03 -0.00 0.19 -0.04 2.15 2.33 3if7A1 GLN 8 HB3 -0.06 0.09 -0.00 -0.04 2.02 2.01 3if7A1 GLN 8 HG2 -0.09 0.08 0.03 -0.04 2.40 2.37 3if7A1 GLN 8 HG3 -0.03 -0.11 0.04 -0.04 2.39 2.25 3if7A1 GLN 8 HE21 0.01 0.14 0.00 -0.04 6.97 7.08 3if7A1 GLN 8 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 3if7A1 ILE 9 H 0.08 0.64 -0.05 -0.55 8.25 8.37 3if7A1 ILE 9 HA 0.38 0.04 0.46 -0.75 4.18 4.31 3if7A1 ILE 9 HB 0.11 0.07 0.11 -0.04 1.89 2.14 3if7A1 ILE 9 HG12 0.17 -0.01 -0.02 -0.04 1.49 1.59 3if7A1 ILE 9 HG13 0.16 0.00 -0.04 -0.04 1.21 1.29 3if7A1 ILE 9 HG23 0.23 -0.01 -0.12 -0.04 0.93 0.99 3if7A1 ILE 9 HD13 0.08 -0.02 -0.22 -0.04 0.88 0.68 3if7A1 ALA 10 H 0.04 0.45 -0.26 -0.55 8.40 8.09 3if7A1 ALA 10 HA 0.02 0.00 0.32 -0.75 4.34 3.93 3if7A1 ALA 10 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 3if7A1 GLU 11 H -0.04 0.63 -0.02 -0.55 8.60 8.63 3if7A1 GLU 11 HA -0.00 -0.00 0.58 -0.75 4.29 4.11 3if7A1 GLU 11 HB2 -0.26 0.13 0.17 -0.04 2.09 2.09 3if7A1 GLU 11 HB3 -0.14 -0.02 -0.02 -0.04 1.99 1.77 3if7A1 GLU 11 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.22 3if7A1 GLU 11 HG3 -0.05 0.04 0.08 -0.04 2.34 2.37 3if7A1 PHE 12 H -0.04 0.65 -0.10 -0.55 8.34 8.30 3if7A1 PHE 12 HA 0.31 0.03 0.49 -0.75 4.62 4.70 3if7A1 PHE 12 HB2 0.31 0.08 0.13 -0.04 3.15 3.62 3if7A1 PHE 12 HB3 0.44 -0.08 -0.02 -0.04 3.06 3.37 3if7A1 PHE 12 HD2 0.15 -0.06 -0.06 -0.04 7.28 7.26 3if7A1 PHE 12 HE2 0.02 -0.00 -0.09 -0.04 7.38 7.27 3if7A1 PHE 12 HZ -0.01 0.12 -0.08 -0.04 7.32 7.31 3if7A1 LYS 13 H 0.23 0.52 -0.24 -0.55 8.42 8.37 3if7A1 LYS 13 HA -0.16 -0.02 0.51 -0.75 4.32 3.90 3if7A1 LYS 13 HB2 -0.54 -0.01 0.08 -0.04 1.87 1.36 3if7A1 LYS 13 HB3 -0.11 0.14 0.18 -0.04 1.79 1.96 3if7A1 LYS 13 HG2 -0.30 -0.02 -0.01 -0.04 1.46 1.09 3if7A1 LYS 13 HG3 -0.16 0.02 -0.18 -0.04 1.46 1.10 3if7A1 LYS 13 HD2 -0.33 -0.06 0.09 -0.04 1.69 1.35 3if7A1 LYS 13 HD3 -1.49 -0.02 0.04 -0.04 1.68 0.17 3if7A1 LYS 13 HE2 -0.41 -0.05 0.01 -0.04 2.99 2.49 3if7A1 LYS 13 HE3 -0.33 0.01 -0.01 -0.04 2.99 2.63 3if7A1 GLU 14 H 0.07 0.51 -0.08 -0.55 8.60 8.56 3if7A1 GLU 14 HA 0.05 0.03 0.54 -0.75 4.29 4.15 3if7A1 GLU 14 HB2 0.03 -0.00 0.13 -0.04 2.09 2.20 3if7A1 GLU 14 HB3 0.06 0.14 0.15 -0.04 1.99 2.30 3if7A1 GLU 14 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.25 3if7A1 GLU 14 HG3 0.06 0.01 -0.18 -0.04 2.34 2.19 3if7A1 ALA 15 H 0.23 0.52 -0.18 -0.55 8.40 8.43 3if7A1 ALA 15 HA 0.23 0.04 0.39 -0.75 4.34 4.24 3if7A1 ALA 15 HB3 0.50 0.03 0.07 -0.04 1.41 1.97 3if7A1 PHE 16 H 0.26 0.56 -0.23 -0.55 8.34 8.39 3if7A1 PHE 16 HA -0.65 -0.03 0.35 -0.75 4.62 3.54 3if7A1 PHE 16 HB2 -0.42 0.04 0.11 -0.04 3.15 2.83 3if7A1 PHE 16 HB3 -0.13 0.15 0.18 -0.04 3.06 3.22 3if7A1 PHE 16 HD2 -0.55 0.07 -0.14 -0.04 7.28 6.62 3if7A1 PHE 16 HE2 -0.03 0.00 -0.28 -0.04 7.38 7.03 3if7A1 PHE 16 HZ 0.02 0.14 -0.30 -0.04 7.32 7.13 3if7A1 SER 17 H 0.13 0.54 -0.23 -0.55 8.46 8.35 3if7A1 SER 17 HA -0.05 -0.07 0.41 -0.75 4.49 4.03 3if7A1 SER 17 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 3if7A1 SER 17 HB3 0.06 0.02 0.14 -0.04 3.93 4.11 3if7A1 LEU 18 H 0.06 0.38 -0.45 -0.55 8.37 7.82 3if7A1 LEU 18 HA -0.04 0.11 0.46 -0.75 4.35 4.13 3if7A1 LEU 18 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 3if7A1 LEU 18 HB3 -0.10 0.03 0.03 -0.04 1.64 1.56 3if7A1 LEU 18 HG 0.06 0.14 0.01 -0.04 1.64 1.81 3if7A1 LEU 18 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 3if7A1 LEU 18 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.69 3if7A1 PHE 19 H 0.13 0.35 -0.21 -0.55 8.34 8.05 3if7A1 PHE 19 HA -0.07 0.16 0.79 -0.75 4.62 4.73 3if7A1 PHE 19 HB2 -0.37 0.14 0.12 -0.04 3.15 3.00 3if7A1 PHE 19 HB3 -0.16 -0.18 -0.08 -0.04 3.06 2.60 3if7A1 PHE 19 HD2 0.00 0.09 -0.04 -0.04 7.28 7.29 3if7A1 PHE 19 HE2 0.19 -0.02 -0.07 -0.04 7.38 7.44 3if7A1 PHE 19 HZ 0.16 0.01 -0.08 -0.04 7.32 7.37 3if7A1 ASP 20 H -0.24 0.57 -0.05 -0.55 8.40 8.13 3if7A1 ASP 20 HA -0.14 -0.03 0.54 -0.75 4.63 4.24 3if7A1 ASP 20 HB2 -0.70 0.00 -0.12 -0.04 2.71 1.85 3if7A1 ASP 20 HB3 -0.28 0.13 0.10 -0.04 2.70 2.61 3if7A1 LYS 21 H -0.04 0.43 0.11 -0.55 8.42 8.36 3if7A1 LYS 21 HA -0.04 0.21 0.16 -0.75 4.32 3.90 3if7A1 LYS 21 HB2 -0.02 -0.17 0.11 -0.04 1.87 1.75 3if7A1 LYS 21 HB3 -0.03 0.02 0.03 -0.04 1.79 1.78 3if7A1 LYS 21 HG2 -0.04 0.23 0.11 -0.04 1.46 1.72 3if7A1 LYS 21 HG3 -0.03 -0.10 0.09 -0.04 1.46 1.38 3if7A1 LYS 21 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.56 3if7A1 LYS 21 HD3 -0.06 0.09 -0.07 -0.04 1.68 1.60 3if7A1 LYS 21 HE2 -0.10 -0.01 0.13 -0.04 2.99 2.97 3if7A1 LYS 21 HE3 -0.07 -0.13 0.01 -0.04 2.99 2.76 3if7A1 ASP 22 H -0.02 -0.02 -0.10 -0.55 8.40 7.71 3if7A1 ASP 22 HA -0.01 0.28 0.74 -0.75 4.63 4.89 3if7A1 ASP 22 HB2 -0.00 0.05 0.15 -0.04 2.71 2.87 3if7A1 ASP 22 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.72 3if7A1 GLY 23 H -0.02 0.36 -0.35 -0.55 8.43 7.88 3if7A1 GLY 23 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 3if7A1 GLY 23 HA3 0.01 0.12 0.31 -0.51 4.01 3.93 3if7A1 ASP 24 H 0.01 0.01 -0.22 -0.55 8.40 7.66 3if7A1 ASP 24 HA 0.03 0.24 0.62 -0.75 4.63 4.77 3if7A1 ASP 24 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 3if7A1 ASP 24 HB3 0.02 0.07 -0.07 -0.04 2.70 2.68 3if7A1 GLY 25 H 0.08 0.07 -0.31 -0.55 8.43 7.72 3if7A1 GLY 25 HA2 0.26 0.03 0.23 -0.51 4.01 4.02 3if7A1 GLY 25 HA3 0.12 0.16 0.46 -0.51 4.01 4.23 3if7A1 THR 26 H 0.08 0.10 -0.20 -0.55 8.28 7.71 3if7A1 THR 26 HA 0.25 0.32 0.82 -0.75 4.39 5.03 3if7A1 THR 26 HB 0.08 -0.07 -0.23 -0.04 4.32 4.06 3if7A1 THR 26 HG23 0.09 0.03 -0.37 -0.04 1.22 0.92 3if7A1 ILE 27 H 0.09 0.69 0.25 -0.55 8.25 8.73 3if7A1 ILE 27 HA -0.06 0.12 0.85 -0.75 4.18 4.35 3if7A1 ILE 27 HB -0.00 -0.07 0.19 -0.04 1.89 1.97 3if7A1 ILE 27 HG12 -0.33 0.03 -0.24 -0.04 1.49 0.90 3if7A1 ILE 27 HG13 -0.48 -0.02 -0.18 -0.04 1.21 0.49 3if7A1 ILE 27 HG23 0.04 0.04 -0.14 -0.04 0.93 0.84 3if7A1 ILE 27 HD13 -0.43 0.02 -0.06 -0.04 0.88 0.37 3if7A1 THR 28 H 0.01 0.13 0.17 -0.55 8.28 8.04 3if7A1 THR 28 HA 0.03 0.27 0.80 -0.75 4.39 4.73 3if7A1 THR 28 HB 0.02 0.01 0.18 -0.04 4.32 4.49 3if7A1 THR 28 HG23 0.02 0.06 -0.06 -0.04 1.22 1.20 3if7A1 THR 29 H 0.02 0.29 0.18 -0.55 8.28 8.22 3if7A1 THR 29 HA 0.04 0.12 0.50 -0.75 4.39 4.29 3if7A1 THR 29 HB 0.02 0.01 -0.03 -0.04 4.32 4.29 3if7A1 THR 29 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 3if7A1 LYS 30 H 0.02 0.08 -0.17 -0.55 8.42 7.79 3if7A1 LYS 30 HA 0.01 0.12 0.48 -0.75 4.32 4.18 3if7A1 LYS 30 HB2 0.01 -0.05 0.08 -0.04 1.87 1.86 3if7A1 LYS 30 HB3 0.01 0.09 0.01 -0.04 1.79 1.86 3if7A1 LYS 30 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 3if7A1 LYS 30 HG3 0.01 -0.08 0.05 -0.04 1.46 1.40 3if7A1 LYS 30 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 3if7A1 LYS 30 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 3if7A1 LYS 30 HE2 0.01 -0.08 0.03 -0.04 2.99 2.91 3if7A1 LYS 30 HE3 0.01 0.06 0.01 -0.04 2.99 3.02 3if7A1 GLU 31 H 0.02 -0.02 -0.18 -0.55 8.60 7.87 3if7A1 GLU 31 HA 0.01 0.12 0.57 -0.75 4.29 4.23 3if7A1 GLU 31 HB2 0.03 -0.13 0.25 -0.04 2.09 2.19 3if7A1 GLU 31 HB3 0.03 0.41 0.20 -0.04 1.99 2.59 3if7A1 GLU 31 HG2 -0.01 0.08 0.17 -0.04 2.34 2.54 3if7A1 GLU 31 HG3 0.00 -0.10 0.10 -0.04 2.34 2.30 3if7A1 LEU 32 H 0.07 0.50 -0.10 -0.55 8.37 8.30 3if7A1 LEU 32 HA 0.22 0.09 0.47 -0.75 4.35 4.38 3if7A1 LEU 32 HB2 0.12 0.01 0.03 -0.04 1.64 1.75 3if7A1 LEU 32 HB3 0.07 0.01 0.12 -0.04 1.64 1.81 3if7A1 LEU 32 HG 0.10 -0.01 -0.20 -0.04 1.64 1.49 3if7A1 LEU 32 HD13 0.25 0.01 -0.01 -0.04 0.93 1.14 3if7A1 LEU 32 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 3if7A1 GLY 33 H 0.04 0.59 -0.15 -0.55 8.43 8.36 3if7A1 GLY 33 HA2 0.03 -0.01 0.42 -0.51 4.01 3.94 3if7A1 GLY 33 HA3 0.02 0.05 0.29 -0.51 4.01 3.87 3if7A1 THR 34 H 0.01 0.46 -0.15 -0.55 8.28 8.05 3if7A1 THR 34 HA -0.02 0.01 0.47 -0.75 4.39 4.10 3if7A1 THR 34 HB -0.02 0.13 0.27 -0.04 4.32 4.65 3if7A1 THR 34 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 3if7A1 VAL 35 H -0.02 0.50 -0.10 -0.55 8.24 8.06 3if7A1 VAL 35 HA -0.13 0.13 0.46 -0.75 4.13 3.83 3if7A1 VAL 35 HB -0.06 -0.01 0.19 -0.04 2.12 2.20 3if7A1 VAL 35 HG13 -0.45 -0.02 -0.17 -0.04 0.97 0.30 3if7A1 VAL 35 HG23 -0.36 0.03 0.10 -0.04 0.95 0.69 3if7A1 MET 36 H 0.01 0.65 -0.07 -0.55 8.47 8.52 3if7A1 MET 36 HA 0.01 0.00 0.30 -0.75 4.52 4.07 3if7A1 MET 36 HB2 0.02 0.08 0.12 -0.04 2.15 2.34 3if7A1 MET 36 HB3 0.02 0.00 -0.08 -0.04 2.03 1.94 3if7A1 MET 36 HG2 0.09 0.00 0.04 -0.04 2.63 2.72 3if7A1 MET 36 HG3 0.06 0.00 -0.07 -0.04 2.56 2.51 3if7A1 MET 36 HE3 0.04 0.00 -0.06 -0.04 2.10 2.04 3if7A1 ARG 37 H -0.01 0.67 -0.14 -0.55 8.46 8.42 3if7A1 ARG 37 HA -0.02 0.30 0.53 -0.75 4.34 4.40 3if7A1 ARG 37 HB2 -0.02 0.07 0.16 -0.04 1.90 2.08 3if7A1 ARG 37 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.75 3if7A1 ARG 37 HG2 -0.01 0.11 0.12 -0.04 1.67 1.85 3if7A1 ARG 37 HG3 -0.00 0.06 0.08 -0.04 1.67 1.77 3if7A1 ARG 37 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.16 3if7A1 ARG 37 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.10 3if7A1 SER 38 H -0.05 0.48 -0.21 -0.55 8.46 8.13 3if7A1 SER 38 HA -0.05 -0.01 0.37 -0.75 4.49 4.05 3if7A1 SER 38 HB2 -0.06 0.05 0.05 -0.04 3.95 3.95 3if7A1 SER 38 HB3 -0.06 -0.01 0.15 -0.04 3.93 3.97 3if7A1 LEU 39 H -0.06 0.28 -0.47 -0.55 8.37 7.57 3if7A1 LEU 39 HA -0.11 0.15 0.79 -0.75 4.35 4.43 3if7A1 LEU 39 HB2 -0.05 -0.01 0.09 -0.04 1.64 1.63 3if7A1 LEU 39 HB3 -0.11 -0.07 0.18 -0.04 1.64 1.60 3if7A1 LEU 39 HG -0.10 0.22 -0.06 -0.04 1.64 1.67 3if7A1 LEU 39 HD13 -0.05 -0.05 -0.10 -0.04 0.93 0.69 3if7A1 LEU 39 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.62 3if7A1 GLY 40 H -0.04 0.54 -0.27 -0.55 8.43 8.11 3if7A1 GLY 40 HA2 -0.03 0.02 0.30 -0.51 4.01 3.78 3if7A1 GLY 40 HA3 -0.04 0.04 0.25 -0.51 4.01 3.75 3if7A1 GLN 41 H -0.02 0.54 -0.08 -0.55 8.47 8.37 3if7A1 GLN 41 HA 0.00 0.10 0.64 -0.75 4.36 4.35 3if7A1 GLN 41 HB2 0.01 -0.10 -0.11 -0.04 2.15 1.91 3if7A1 GLN 41 HB3 0.02 -0.13 0.02 -0.04 2.02 1.88 3if7A1 GLN 41 HG2 -0.01 0.20 -0.24 -0.04 2.40 2.32 3if7A1 GLN 41 HG3 0.02 -0.08 -0.06 -0.04 2.39 2.22 3if7A1 GLN 41 HE21 0.01 -0.05 -0.10 -0.04 6.97 6.78 3if7A1 GLN 41 HE22 -0.02 0.37 -0.07 -0.04 7.69 7.94 3if7A1 ASN 42 H 0.01 0.07 -0.00 -0.55 8.53 8.06 3if7A1 ASN 42 HA 0.00 0.22 0.71 -0.75 4.76 4.94 3if7A1 PRO 43 HA 0.01 -0.00 0.38 -0.51 4.44 4.33 3if7A1 PRO 43 HB2 0.02 -0.01 -0.09 -0.04 2.28 2.16 3if7A1 PRO 43 HB3 0.03 0.04 -0.00 -0.04 2.02 2.04 3if7A1 PRO 43 HG2 0.02 0.02 -0.01 -0.04 2.03 2.03 3if7A1 PRO 43 HG3 0.03 0.05 -0.05 -0.04 2.03 2.01 3if7A1 PRO 43 HD2 0.01 0.25 -0.20 -0.04 3.68 3.70 3if7A1 PRO 43 HD3 0.02 0.06 -0.17 -0.04 3.65 3.51 3if7A1 THR 44 H 0.01 0.06 0.20 -0.55 8.28 8.01 3if7A1 THR 44 HA 0.01 0.25 0.66 -0.75 4.39 4.55 3if7A1 THR 44 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 3if7A1 THR 44 HG23 0.01 0.06 0.09 -0.04 1.22 1.34 3if7A1 GLU 45 H 0.01 0.23 0.16 -0.55 8.60 8.45 3if7A1 GLU 45 HA 0.01 0.12 0.52 -0.75 4.29 4.18 3if7A1 GLU 45 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 3if7A1 GLU 45 HB3 0.01 0.07 0.16 -0.04 1.99 2.19 3if7A1 GLU 45 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 3if7A1 GLU 45 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 3if7A1 ALA 46 H 0.01 0.10 -0.16 -0.55 8.40 7.80 3if7A1 ALA 46 HA 0.01 0.12 0.35 -0.75 4.34 4.06 3if7A1 ALA 46 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3if7A1 GLU 47 H 0.01 0.01 -0.21 -0.55 8.60 7.87 3if7A1 GLU 47 HA 0.01 0.10 0.60 -0.75 4.29 4.25 3if7A1 GLU 47 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 3if7A1 GLU 47 HB3 0.02 0.07 -0.04 -0.04 1.99 1.99 3if7A1 LEU 48 H 0.02 0.62 -0.21 -0.55 8.37 8.26 3if7A1 LEU 48 HA 0.03 0.05 0.50 -0.75 4.35 4.18 3if7A1 LEU 48 HB2 0.02 0.13 0.13 -0.04 1.64 1.88 3if7A1 LEU 48 HB3 0.03 -0.09 0.00 -0.04 1.64 1.54 3if7A1 LEU 48 HG 0.02 0.04 -0.11 -0.04 1.64 1.55 3if7A1 LEU 48 HD13 0.02 0.02 -0.11 -0.04 0.93 0.82 3if7A1 LEU 48 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3if7A1 GLN 49 H 0.02 0.53 -0.09 -0.55 8.47 8.37 3if7A1 GLN 49 HA 0.02 -0.01 0.52 -0.75 4.36 4.14 3if7A1 GLN 49 HB2 0.01 0.10 0.17 -0.04 2.15 2.39 3if7A1 GLN 49 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 3if7A1 GLN 49 HG2 0.01 -0.05 0.07 -0.04 2.40 2.39 3if7A1 GLN 49 HG3 0.01 0.17 0.11 -0.04 2.39 2.64 3if7A1 GLN 49 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 3if7A1 GLN 49 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 3if7A1 ASP 50 H 0.01 0.48 -0.19 -0.55 8.40 8.15 3if7A1 ASP 50 HA 0.01 0.03 0.40 -0.75 4.63 4.32 3if7A1 ASP 50 HB2 0.01 0.11 0.17 -0.04 2.71 2.96 3if7A1 ASP 50 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 3if7A1 MET 51 H 0.02 0.53 -0.19 -0.55 8.47 8.29 3if7A1 MET 51 HA 0.01 0.07 0.44 -0.75 4.52 4.29 3if7A1 MET 51 HB2 0.03 0.07 0.17 -0.04 2.15 2.38 3if7A1 MET 51 HB3 0.03 -0.02 -0.06 -0.04 2.03 1.94 3if7A1 MET 51 HG2 0.03 0.00 0.00 -0.04 2.63 2.62 3if7A1 MET 51 HG3 0.02 0.08 0.03 -0.04 2.56 2.66 3if7A1 MET 51 HE3 0.03 -0.03 -0.11 -0.04 2.10 1.95 3if7A1 ILE 52 H 0.02 0.57 -0.08 -0.55 8.25 8.21 3if7A1 ILE 52 HA 0.02 0.00 0.36 -0.75 4.18 3.81 3if7A1 ILE 52 HB 0.02 0.00 0.12 -0.04 1.89 1.99 3if7A1 ILE 52 HG12 0.03 0.00 0.03 -0.04 1.49 1.51 3if7A1 ILE 52 HG13 0.03 0.00 -0.06 -0.04 1.21 1.13 3if7A1 ILE 52 HG23 0.02 -0.03 -0.30 -0.04 0.93 0.59 3if7A1 ILE 52 HD13 0.04 0.00 -0.18 -0.04 0.88 0.70 3if7A1 ASN 53 H 0.01 0.59 -0.27 -0.55 8.53 8.32 3if7A1 ASN 53 HA 0.00 -0.04 0.30 -0.75 4.76 4.28 3if7A1 ASN 53 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 3if7A1 ASN 53 HB3 0.00 0.14 0.08 -0.04 2.79 2.97 3if7A1 ASN 53 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 3if7A1 ASN 53 HD22 0.00 0.03 -0.11 -0.04 7.74 7.62 3if7A1 GLU 54 H 0.00 0.38 -0.38 -0.55 8.60 8.06 3if7A1 GLU 54 HA -0.01 0.06 0.51 -0.75 4.29 4.09 3if7A1 GLU 54 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 3if7A1 GLU 54 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 3if7A1 GLU 54 HG2 0.00 0.24 0.09 -0.04 2.34 2.63 3if7A1 GLU 54 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 3if7A1 VAL 55 H -0.01 0.34 -0.36 -0.55 8.24 7.66 3if7A1 VAL 55 HA -0.04 0.14 0.43 -0.75 4.13 3.91 3if7A1 VAL 55 HB -0.04 -0.04 0.02 -0.04 2.12 2.01 3if7A1 VAL 55 HG13 -0.04 0.05 -0.05 -0.04 0.97 0.89 3if7A1 VAL 55 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 3if7A1 ASP 56 H -0.00 0.30 -0.27 -0.55 8.40 7.87 3if7A1 ASP 56 HA 0.01 -0.01 0.37 -0.75 4.63 4.24 3if7A1 ASP 56 HB2 0.01 0.12 -0.12 -0.04 2.71 2.69 3if7A1 ASP 56 HB3 0.00 0.10 0.13 -0.04 2.70 2.90 3if7A1 ALA 57 H -0.01 0.33 0.30 -0.55 8.40 8.47 3if7A1 ALA 57 HA -0.01 0.15 0.16 -0.75 4.34 3.88 3if7A1 ALA 57 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 3if7A1 ASP 58 H -0.00 -0.01 -0.10 -0.55 8.40 7.75 3if7A1 ASP 58 HA -0.00 0.29 0.89 -0.75 4.63 5.05 3if7A1 ASP 58 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 3if7A1 ASP 58 HB3 -0.00 0.00 0.07 -0.04 2.70 2.73 3if7A1 GLY 59 H 0.00 0.29 -0.30 -0.55 8.43 7.88 3if7A1 GLY 59 HA2 0.00 0.08 0.28 -0.51 4.01 3.86 3if7A1 GLY 59 HA3 0.00 0.12 0.27 -0.51 4.01 3.89 3if7A1 ASN 60 H 0.01 0.00 -0.32 -0.55 8.53 7.68 3if7A1 ASN 60 HA 0.01 0.25 0.59 -0.75 4.76 4.85 3if7A1 ASN 60 HB2 0.01 0.03 0.11 -0.04 2.88 3.00 3if7A1 ASN 60 HB3 0.01 0.08 -0.01 -0.04 2.79 2.83 3if7A1 ASN 60 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.90 3if7A1 ASN 60 HD22 0.02 0.05 -0.04 -0.04 7.74 7.73 3if7A1 GLY 61 H 0.01 0.05 -0.29 -0.55 8.43 7.66 3if7A1 GLY 61 HA2 0.01 0.02 0.19 -0.51 4.01 3.73 3if7A1 GLY 61 HA3 0.01 0.15 0.44 -0.51 4.01 4.11 3if7A1 THR 62 H 0.03 0.11 -0.27 -0.55 8.28 7.60 3if7A1 THR 62 HA 0.03 0.25 0.91 -0.75 4.39 4.84 3if7A1 THR 62 HB 0.05 -0.01 -0.16 -0.04 4.32 4.15 3if7A1 THR 62 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 3if7A1 ILE 63 H 0.06 0.60 0.24 -0.55 8.25 8.61 3if7A1 ILE 63 HA 0.07 0.11 0.74 -0.75 4.18 4.35 3if7A1 ILE 63 HB 0.09 -0.04 0.18 -0.04 1.89 2.08 3if7A1 ILE 63 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.38 3if7A1 ILE 63 HG13 0.04 0.06 -0.08 -0.04 1.21 1.19 3if7A1 ILE 63 HG23 0.19 0.03 -0.17 -0.04 0.93 0.94 3if7A1 ILE 63 HD13 0.03 0.08 -0.34 -0.04 0.88 0.61 3if7A1 ASP 64 H 0.08 0.10 0.21 -0.55 8.40 8.24 3if7A1 ASP 64 HA 0.25 0.38 0.99 -0.75 4.63 5.49 3if7A1 ASP 64 HB2 0.04 0.01 0.25 -0.04 2.71 2.97 3if7A1 ASP 64 HB3 0.07 0.07 0.10 -0.04 2.70 2.90 3if7A1 PHE 65 H -0.15 0.27 0.20 -0.55 8.34 8.11 3if7A1 PHE 65 HA -0.78 0.09 0.40 -0.75 4.62 3.57 3if7A1 PHE 65 HB2 -1.17 0.05 0.12 -0.04 3.15 2.12 3if7A1 PHE 65 HB3 -0.37 0.04 0.13 -0.04 3.06 2.82 3if7A1 PHE 65 HD2 -0.44 0.01 -0.05 -0.04 7.28 6.76 3if7A1 PHE 65 HE2 0.09 0.06 -0.29 -0.04 7.38 7.20 3if7A1 PHE 65 HZ 0.13 0.08 -0.05 -0.04 7.32 7.43 3if7A1 PRO 66 HA -0.32 0.11 0.58 -0.51 4.44 4.30 3if7A1 PRO 66 HB2 -0.06 0.01 0.05 -0.04 2.28 2.24 3if7A1 PRO 66 HB3 -0.07 0.08 0.10 -0.04 2.02 2.09 3if7A1 PRO 66 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 3if7A1 PRO 66 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 3if7A1 PRO 66 HD2 -0.02 0.01 0.04 -0.04 3.68 3.67 3if7A1 PRO 66 HD3 0.03 0.10 0.16 -0.04 3.65 3.90 3if7A1 GLU 67 H -0.06 0.07 -0.30 -0.55 8.60 7.77 3if7A1 GLU 67 HA -0.08 0.10 0.46 -0.75 4.29 4.02 3if7A1 GLU 67 HB2 0.03 -0.01 0.21 -0.04 2.09 2.28 3if7A1 GLU 67 HB3 -0.00 0.22 0.11 -0.04 1.99 2.28 3if7A1 GLU 67 HG2 -0.02 0.03 0.19 -0.04 2.34 2.49 3if7A1 GLU 67 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.33 3if7A1 PHE 68 H 0.05 0.51 -0.05 -0.55 8.34 8.29 3if7A1 PHE 68 HA -0.12 0.05 0.45 -0.75 4.62 4.24 3if7A1 PHE 68 HB2 0.15 -0.02 0.02 -0.04 3.15 3.27 3if7A1 PHE 68 HB3 -0.13 0.06 0.17 -0.04 3.06 3.12 3if7A1 PHE 68 HD2 -0.06 -0.02 -0.12 -0.04 7.28 7.04 3if7A1 PHE 68 HE2 -0.25 0.04 -0.05 -0.04 7.38 7.08 3if7A1 PHE 68 HZ 0.21 0.02 -0.18 -0.04 7.32 7.33 3if7A1 LEU 69 H -0.41 0.64 -0.10 -0.55 8.37 7.95 3if7A1 LEU 69 HA -0.43 0.01 0.25 -0.75 4.35 3.43 3if7A1 LEU 69 HB2 -1.07 -0.00 0.07 -0.04 1.64 0.60 3if7A1 LEU 69 HB3 -0.46 0.08 0.14 -0.04 1.64 1.35 3if7A1 LEU 69 HG -0.20 0.02 -0.11 -0.04 1.64 1.30 3if7A1 LEU 69 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 3if7A1 LEU 69 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 3if7A1 THR 70 H -0.22 0.44 -0.19 -0.55 8.28 7.76 3if7A1 THR 70 HA -0.15 -0.02 0.43 -0.75 4.39 3.89 3if7A1 THR 70 HB -0.12 0.15 0.26 -0.04 4.32 4.57 3if7A1 THR 70 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.08 3if7A1 MET 71 H -0.22 0.44 -0.16 -0.55 8.47 7.98 3if7A1 MET 71 HA -0.16 0.03 0.39 -0.75 4.52 4.02 3if7A1 MET 71 HB2 -0.17 -0.04 0.12 -0.04 2.15 2.02 3if7A1 MET 71 HB3 -0.33 0.13 0.23 -0.04 2.03 2.01 3if7A1 MET 71 HG2 -0.27 0.04 -0.39 -0.04 2.63 1.98 3if7A1 MET 71 HG3 -0.15 -0.01 -0.03 -0.04 2.56 2.32 3if7A1 MET 71 HE3 -0.62 0.01 -0.05 -0.04 2.10 1.40 3if7A1 MET 72 H -0.49 0.50 -0.03 -0.55 8.47 7.91 3if7A1 MET 72 HA -0.38 0.03 0.39 -0.75 4.52 3.81 3if7A1 MET 72 HB2 -1.07 0.01 0.06 -0.04 2.15 1.10 3if7A1 MET 72 HB3 -1.39 -0.03 -0.05 -0.04 2.03 0.52 3if7A1 MET 72 HG2 -0.96 0.28 -0.00 -0.04 2.63 1.91 3if7A1 MET 72 HG3 -0.86 -0.10 -0.06 -0.04 2.56 1.50 3if7A1 MET 72 HE3 0.41 -0.01 -0.03 -0.04 2.10 2.42 3if7A1 ALA 73 H -0.35 0.76 0.01 -0.55 8.40 8.28 3if7A1 ALA 73 HA -0.13 -0.06 0.44 -0.75 4.34 3.84 3if7A1 ALA 73 HB3 -0.12 -0.01 0.08 -0.04 1.41 1.33 3if7A1 ARG 74 H -0.14 0.33 -0.24 -0.55 8.46 7.86 3if7A1 ARG 74 HA -0.06 -0.02 0.28 -0.75 4.34 3.78 3if7A1 ARG 74 HB2 -0.06 -0.09 0.05 -0.04 1.90 1.76 3if7A1 ARG 74 HB3 -0.08 -0.09 0.09 -0.04 1.80 1.68 3if7A1 ARG 74 HG2 -0.12 0.14 0.17 -0.04 1.67 1.83 3if7A1 ARG 74 HG3 -0.09 0.29 -0.04 -0.04 1.67 1.79 3if7A1 ARG 74 HD2 -0.07 -0.06 0.01 -0.04 3.22 3.06 3if7A1 ARG 74 HD3 -0.06 -0.06 -0.03 -0.04 3.22 3.03 3if7A1 LYS 75 H -0.13 0.15 -0.35 -0.55 8.42 7.53 3if7A1 LYS 75 HA -0.09 -0.06 0.32 -0.75 4.32 3.73 3if7A1 LYS 75 HB2 -0.04 0.13 -0.01 -0.04 1.87 1.91 3if7A1 LYS 75 HB3 -0.05 0.16 0.25 -0.04 1.79 2.12 3if7A1 MET 76 H -0.05 0.72 0.45 -0.55 8.47 9.04 3if7A1 MET 76 HA -0.03 0.09 0.89 -0.75 4.52 4.71 3if7A1 MET 76 HB2 -0.03 -0.02 -0.08 -0.04 2.15 1.98 3if7A1 MET 76 HB3 -0.02 -0.03 0.11 -0.04 2.03 2.05 3if7A1 MET 76 HG2 -0.04 0.03 -0.05 -0.04 2.63 2.52 3if7A1 MET 76 HG3 -0.03 -0.09 -0.07 -0.04 2.56 2.33 3if7A1 MET 76 HE3 -0.03 0.04 -0.14 -0.04 2.10 1.93 3if7A1 LYS 77 H -0.02 0.15 0.13 -0.55 8.42 8.13 3if7A1 LYS 77 HA -0.02 0.19 0.57 -0.75 4.32 4.30 3if7A1 ASP 78 H -0.01 0.13 0.06 -0.55 8.40 8.04 3if7A1 SER 81 HA 0.03 -0.09 0.23 -0.75 4.49 3.91 3if7A1 GLU 82 H 0.04 0.28 0.24 -0.55 8.60 8.61 3if7A1 GLU 82 HA 0.08 0.07 0.26 -0.75 4.29 3.95 3if7A1 GLU 83 H 0.04 0.14 -0.06 -0.55 8.60 8.18 3if7A1 GLU 83 HA 0.05 0.04 0.16 -0.75 4.29 3.78 3if7A1 GLU 83 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 3if7A1 GLU 83 HB3 0.03 0.05 -0.01 -0.04 1.99 2.03 3if7A1 GLU 83 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 3if7A1 GLU 83 HG3 0.03 -0.02 0.06 -0.04 2.34 2.38 3if7A1 GLU 84 H 0.06 0.25 -0.16 -0.55 8.60 8.20 3if7A1 GLU 84 HA 0.08 0.03 0.44 -0.75 4.29 4.09 3if7A1 ILE 85 H 0.13 0.46 -0.17 -0.55 8.25 8.12 3if7A1 ILE 85 HA 0.27 0.07 0.54 -0.75 4.18 4.31 3if7A1 ILE 85 HB 0.22 0.11 0.09 -0.04 1.89 2.26 3if7A1 ILE 85 HG12 0.08 -0.00 -0.04 -0.04 1.49 1.49 3if7A1 ILE 85 HG13 0.10 0.07 -0.02 -0.04 1.21 1.32 3if7A1 ILE 85 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.96 3if7A1 ILE 85 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 3if7A1 ARG 86 H 0.20 0.42 -0.03 -0.55 8.46 8.50 3if7A1 ARG 86 HA 0.29 -0.01 0.54 -0.75 4.34 4.40 3if7A1 ARG 86 HB2 0.06 0.10 0.15 -0.04 1.90 2.17 3if7A1 ARG 86 HB3 0.02 0.00 -0.06 -0.04 1.80 1.73 3if7A1 ARG 86 HG2 -0.14 -0.01 0.02 -0.04 1.67 1.49 3if7A1 ARG 86 HG3 -0.10 -0.01 -0.01 -0.04 1.67 1.51 3if7A1 ARG 86 HD2 -0.14 0.03 -0.01 -0.04 3.22 3.05 3if7A1 ARG 86 HD3 -0.18 -0.04 0.05 -0.04 3.22 3.02 3if7A1 GLU 87 H 0.12 0.52 -0.17 -0.55 8.60 8.52 3if7A1 GLU 87 HA 0.08 0.02 0.46 -0.75 4.29 4.09 3if7A1 GLU 87 HB2 0.09 0.09 0.17 -0.04 2.09 2.40 3if7A1 GLU 87 HB3 0.06 0.00 0.01 -0.04 1.99 2.02 3if7A1 GLU 87 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 3if7A1 GLU 87 HG3 0.06 0.03 0.08 -0.04 2.34 2.47 3if7A1 ALA 88 H 0.22 0.52 -0.20 -0.55 8.40 8.39 3if7A1 ALA 88 HA 0.18 0.06 0.38 -0.75 4.34 4.21 3if7A1 ALA 88 HB3 0.44 0.02 0.08 -0.04 1.41 1.91 3if7A1 PHE 89 H 0.28 0.55 -0.15 -0.55 8.34 8.47 3if7A1 PHE 89 HA -0.77 -0.01 0.46 -0.75 4.62 3.53 3if7A1 PHE 89 HB2 -0.31 0.06 0.10 -0.04 3.15 2.96 3if7A1 PHE 89 HB3 -0.01 0.12 0.14 -0.04 3.06 3.27 3if7A1 PHE 89 HD2 -0.61 0.08 -0.12 -0.04 7.28 6.58 3if7A1 PHE 89 HE2 -0.09 0.01 -0.27 -0.04 7.38 6.99 3if7A1 PHE 89 HZ -0.11 0.11 -0.35 -0.04 7.32 6.94 3if7A1 ARG 90 H 0.11 0.60 -0.19 -0.55 8.46 8.43 3if7A1 ARG 90 HA -0.07 -0.07 0.38 -0.75 4.34 3.82 3if7A1 ARG 90 HB2 0.03 0.18 0.07 -0.04 1.90 2.14 3if7A1 ARG 90 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 3if7A1 ARG 90 HG2 0.11 -0.13 0.01 -0.04 1.67 1.62 3if7A1 ARG 90 HG3 0.09 0.20 0.00 -0.04 1.67 1.92 3if7A1 ARG 90 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 3if7A1 ARG 90 HD3 0.03 -0.07 -0.03 -0.04 3.22 3.11 3if7A1 VAL 91 H -0.01 0.39 -0.38 -0.55 8.24 7.69 3if7A1 VAL 91 HA -0.12 0.08 0.43 -0.75 4.13 3.77 3if7A1 VAL 91 HB -0.17 0.20 0.14 -0.04 2.12 2.24 3if7A1 VAL 91 HG13 -0.50 -0.04 -0.11 -0.04 0.97 0.29 3if7A1 VAL 91 HG23 -0.04 0.09 0.08 -0.04 0.95 1.03 3if7A1 PHE 92 H -0.03 0.34 -0.26 -0.55 8.34 7.84 3if7A1 PHE 92 HA -0.08 0.14 0.67 -0.75 4.62 4.60 3if7A1 PHE 92 HB2 -0.39 0.11 0.14 -0.04 3.15 2.97 3if7A1 PHE 92 HB3 -0.16 -0.17 -0.03 -0.04 3.06 2.66 3if7A1 PHE 92 HD2 -0.03 0.08 0.01 -0.04 7.28 7.29 3if7A1 PHE 92 HE2 0.17 -0.01 -0.05 -0.04 7.38 7.45 3if7A1 PHE 92 HZ 0.13 0.00 -0.06 -0.04 7.32 7.35 3if7A1 ASP 93 H -0.32 0.65 0.02 -0.55 8.40 8.20 3if7A1 ASP 93 HA -0.11 -0.03 0.56 -0.75 4.63 4.30 3if7A1 ASP 93 HB2 -0.71 -0.00 -0.13 -0.04 2.71 1.82 3if7A1 ASP 93 HB3 -0.40 0.14 0.05 -0.04 2.70 2.45 3if7A1 LYS 94 H -0.02 0.39 0.17 -0.55 8.42 8.40 3if7A1 LYS 94 HA -0.03 0.26 0.22 -0.75 4.32 4.01 3if7A1 LYS 94 HB2 0.02 -0.12 0.13 -0.04 1.87 1.85 3if7A1 LYS 94 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.76 3if7A1 LYS 94 HG2 -0.04 0.15 -0.09 -0.04 1.46 1.44 3if7A1 LYS 94 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.38 3if7A1 LYS 94 HD2 -0.04 -0.11 0.02 -0.04 1.69 1.51 3if7A1 LYS 94 HD3 -0.07 0.19 -0.10 -0.04 1.68 1.66 3if7A1 LYS 94 HE2 -0.06 -0.11 0.02 -0.04 2.99 2.80 3if7A1 LYS 94 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.82 3if7A1 ASP 95 H 0.01 -0.01 -0.10 -0.55 8.40 7.75 3if7A1 ASP 95 HA 0.01 0.29 0.90 -0.75 4.63 5.07 3if7A1 ASP 95 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 3if7A1 ASP 95 HB3 0.03 0.02 0.08 -0.04 2.70 2.78 3if7A1 GLY 96 H 0.00 0.39 -0.40 -0.55 8.43 7.88 3if7A1 GLY 96 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 3if7A1 GLY 96 HA3 0.03 0.14 0.35 -0.51 4.01 4.02 3if7A1 ASN 97 H 0.07 0.01 -0.34 -0.55 8.53 7.72 3if7A1 ASN 97 HA 0.08 0.24 0.57 -0.75 4.76 4.91 3if7A1 ASN 97 HB2 0.12 0.03 0.14 -0.04 2.88 3.13 3if7A1 ASN 97 HB3 0.08 0.07 0.02 -0.04 2.79 2.91 3if7A1 ASN 97 HD21 0.09 -0.03 -0.05 -0.04 7.03 7.00 3if7A1 ASN 97 HD22 0.07 0.05 -0.01 -0.04 7.74 7.80 3if7A1 GLY 98 H 0.13 0.07 -0.41 -0.55 8.43 7.68 3if7A1 GLY 98 HA2 0.17 0.03 0.23 -0.51 4.01 3.93 3if7A1 GLY 98 HA3 -0.02 0.20 0.73 -0.51 4.01 4.42 3if7A1 TYR 99 H 0.21 0.10 -0.21 -0.55 8.29 7.85 3if7A1 TYR 99 HA 0.21 0.25 0.78 -0.75 4.56 5.04 3if7A1 TYR 99 HB2 0.05 -0.03 -0.14 -0.04 3.06 2.91 3if7A1 TYR 99 HB3 0.06 -0.02 -0.28 -0.04 2.98 2.70 3if7A1 TYR 99 HD2 0.07 0.00 -0.31 -0.04 7.15 6.87 3if7A1 TYR 99 HE2 0.04 0.01 -0.06 -0.04 6.85 6.81 3if7A1 ILE 100 H 0.14 0.75 0.23 -0.55 8.25 8.82 3if7A1 ILE 100 HA -0.02 0.10 0.83 -0.75 4.18 4.33 3if7A1 ILE 100 HB 0.01 -0.07 0.23 -0.04 1.89 2.02 3if7A1 ILE 100 HG12 -0.32 -0.01 -0.19 -0.04 1.49 0.94 3if7A1 ILE 100 HG13 -0.51 -0.04 -0.09 -0.04 1.21 0.54 3if7A1 ILE 100 HG23 -0.01 0.04 -0.15 -0.04 0.93 0.77 3if7A1 ILE 100 HD13 -0.38 0.02 -0.02 -0.04 0.88 0.46 3if7A1 SER 101 H 0.03 0.15 0.18 -0.55 8.46 8.28 3if7A1 SER 101 HA 0.04 0.27 0.82 -0.75 4.49 4.87 3if7A1 SER 101 HB2 0.01 0.02 0.18 -0.04 3.95 4.11 3if7A1 SER 101 HB3 0.03 0.13 0.06 -0.04 3.93 4.11 3if7A1 ALA 102 H 0.00 0.28 0.20 -0.55 8.40 8.33 3if7A1 ALA 102 HA -0.00 0.14 0.51 -0.75 4.34 4.24 3if7A1 ALA 102 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3if7A1 ALA 103 H -0.05 0.08 -0.12 -0.55 8.40 7.76 3if7A1 ALA 103 HA -0.21 0.11 0.37 -0.75 4.34 3.86 3if7A1 ALA 103 HB3 -0.14 0.02 0.07 -0.04 1.41 1.32 3if7A1 GLU 104 H -0.04 -0.04 -0.16 -0.55 8.60 7.81 3if7A1 GLU 104 HA 0.06 0.09 0.53 -0.75 4.29 4.22 3if7A1 GLU 104 HB2 0.03 -0.16 0.23 -0.04 2.09 2.16 3if7A1 GLU 104 HB3 0.06 0.40 0.17 -0.04 1.99 2.58 3if7A1 GLU 104 HG2 0.07 0.08 0.19 -0.04 2.34 2.64 3if7A1 GLU 104 HG3 0.05 -0.08 0.12 -0.04 2.34 2.39 3if7A1 LEU 105 H 0.02 0.50 -0.17 -0.55 8.37 8.18 3if7A1 LEU 105 HA 0.26 0.08 0.46 -0.75 4.35 4.39 3if7A1 LEU 105 HB2 0.05 -0.01 0.05 -0.04 1.64 1.69 3if7A1 LEU 105 HB3 0.03 0.06 0.17 -0.04 1.64 1.85 3if7A1 LEU 105 HG 0.08 -0.01 -0.22 -0.04 1.64 1.45 3if7A1 LEU 105 HD13 0.18 0.00 0.02 -0.04 0.93 1.09 3if7A1 LEU 105 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 3if7A1 ARG 106 H -0.06 0.51 -0.13 -0.55 8.46 8.23 3if7A1 ARG 106 HA 0.02 -0.00 0.32 -0.75 4.34 3.92 3if7A1 ARG 106 HB2 -0.05 -0.02 0.12 -0.04 1.90 1.91 3if7A1 ARG 106 HB3 -0.17 0.10 0.20 -0.04 1.80 1.88 3if7A1 ARG 106 HG2 -0.00 0.03 -0.09 -0.04 1.67 1.56 3if7A1 ARG 106 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.66 3if7A1 ARG 106 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3if7A1 ARG 106 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.06 3if7A1 HIS 107 H -0.12 0.44 -0.20 -0.55 8.41 7.99 3if7A1 HIS 107 HA -0.00 -0.01 0.44 -0.75 4.63 4.31 3if7A1 HIS 107 HB2 0.00 0.13 0.24 -0.04 3.26 3.59 3if7A1 HIS 107 HB3 -0.02 0.01 0.05 -0.04 3.20 3.20 3if7A1 HIS 107 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 3if7A1 HIS 107 HE1 0.00 -0.07 -0.05 -0.04 7.75 7.59 3if7A1 VAL 108 H 0.09 0.50 -0.05 -0.55 8.24 8.24 3if7A1 VAL 108 HA -0.04 0.10 0.50 -0.75 4.13 3.93 3if7A1 VAL 108 HB 0.09 -0.01 0.18 -0.04 2.12 2.34 3if7A1 VAL 108 HG13 -0.30 -0.01 -0.08 -0.04 0.97 0.55 3if7A1 VAL 108 HG23 -0.18 0.05 0.12 -0.04 0.95 0.89 3if7A1 MET 109 H 0.07 0.51 -0.13 -0.55 8.47 8.37 3if7A1 MET 109 HA 0.04 0.00 0.17 -0.75 4.52 3.97 3if7A1 MET 109 HB2 0.05 0.05 0.15 -0.04 2.15 2.36 3if7A1 MET 109 HB3 0.04 -0.03 0.02 -0.04 2.03 2.02 3if7A1 MET 109 HG2 0.12 0.22 0.06 -0.04 2.63 2.98 3if7A1 MET 109 HG3 0.07 -0.11 -0.07 -0.04 2.56 2.41 3if7A1 MET 109 HE3 0.07 -0.01 -0.08 -0.04 2.10 2.04 3if7A1 THR 110 H 0.05 0.56 -0.14 -0.55 8.28 8.20 3if7A1 THR 110 HA 0.02 0.04 0.45 -0.75 4.39 4.14 3if7A1 THR 110 HB 0.06 0.14 0.17 -0.04 4.32 4.64 3if7A1 THR 110 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.06 3if7A1 ASN 111 H 0.01 0.65 -0.02 -0.55 8.53 8.62 3if7A1 ASN 111 HA -0.03 -0.01 0.68 -0.75 4.76 4.65 3if7A1 ASN 111 HB2 -0.03 0.03 0.22 -0.04 2.88 3.07 3if7A1 ASN 111 HB3 -0.05 0.13 0.13 -0.04 2.79 2.95 3if7A1 ASN 111 HD21 -0.05 -0.16 0.17 -0.04 7.03 6.95 3if7A1 ASN 111 HD22 -0.06 0.92 0.35 -0.04 7.74 8.91 3if7A1 LEU 112 H -0.03 0.43 -0.31 -0.55 8.37 7.92 3if7A1 LEU 112 HA -0.08 0.08 0.57 -0.75 4.35 4.16 3if7A1 LEU 112 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 3if7A1 LEU 112 HB3 -0.09 -0.05 0.11 -0.04 1.64 1.56 3if7A1 LEU 112 HG -0.08 0.11 -0.07 -0.04 1.64 1.55 3if7A1 LEU 112 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 3if7A1 LEU 112 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 3if7A1 GLY 113 H -0.02 0.41 -0.50 -0.55 8.43 7.78 3if7A1 GLY 113 HA2 -0.01 0.02 0.27 -0.51 4.01 3.77 3if7A1 GLY 113 HA3 -0.02 0.04 0.48 -0.51 4.01 4.00 3if7A1 GLU 114 H -0.00 0.62 -0.06 -0.55 8.60 8.61 3if7A1 GLU 114 HA 0.00 0.12 0.84 -0.75 4.29 4.50 3if7A1 GLU 114 HB2 0.01 0.06 -0.08 -0.04 2.09 2.04 3if7A1 GLU 114 HB3 0.02 -0.02 0.03 -0.04 1.99 1.99 3if7A1 GLU 114 HG2 0.03 -0.07 -0.17 -0.04 2.34 2.09 3if7A1 GLU 114 HG3 0.02 -0.03 -0.45 -0.04 2.34 1.84 3if7A1 LYS 115 H 0.01 0.23 0.05 -0.55 8.42 8.16 3if7A1 LYS 115 HA 0.01 0.11 0.73 -0.75 4.32 4.41 3if7A1 LYS 115 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 3if7A1 LYS 115 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 3if7A1 LEU 116 H 0.01 0.25 0.12 -0.55 8.37 8.20 3if7A1 LEU 116 HA 0.01 0.15 0.86 -0.75 4.35 4.61 3if7A1 LEU 116 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 3if7A1 LEU 116 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.49 3if7A1 LEU 116 HG 0.02 0.02 -0.42 -0.04 1.64 1.22 3if7A1 LEU 116 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 3if7A1 LEU 116 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3if7A1 THR 117 H 0.01 0.13 0.13 -0.55 8.28 8.00 3if7A1 THR 117 HA 0.00 0.22 0.67 -0.75 4.39 4.52 3if7A1 THR 117 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 3if7A1 THR 117 HG23 0.00 0.06 0.05 -0.04 1.22 1.29 3if7A1 ASP 118 H 0.00 0.22 0.19 -0.55 8.40 8.26 3if7A1 ASP 118 HA -0.00 0.12 0.39 -0.75 4.63 4.39 3if7A1 ASP 118 HB2 -0.00 0.00 0.17 -0.04 2.71 2.84 3if7A1 ASP 118 HB3 -0.00 0.04 0.05 -0.04 2.70 2.74 3if7A1 GLU 119 H -0.00 0.09 -0.11 -0.55 8.60 8.03 3if7A1 GLU 119 HA -0.00 0.11 0.37 -0.75 4.29 4.01 3if7A1 GLU 119 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 3if7A1 GLU 119 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 3if7A1 GLU 119 HG2 -0.00 0.00 -0.31 -0.04 2.34 1.99 3if7A1 GLU 119 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.31 3if7A1 GLU 120 H 0.00 0.05 -0.33 -0.55 8.60 7.78 3if7A1 GLU 120 HA 0.00 0.09 0.45 -0.75 4.29 4.08 3if7A1 GLU 120 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 3if7A1 GLU 120 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 3if7A1 GLU 120 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 3if7A1 GLU 120 HG3 0.00 -0.10 0.01 -0.04 2.34 2.21 3if7A1 VAL 121 H 0.00 0.51 -0.14 -0.55 8.24 8.06 3if7A1 VAL 121 HA 0.01 0.06 0.36 -0.75 4.13 3.80 3if7A1 VAL 121 HB -0.01 0.03 0.08 -0.04 2.12 2.19 3if7A1 VAL 121 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 3if7A1 VAL 121 HG23 0.00 0.06 -0.07 -0.04 0.95 0.91 3if7A1 ASP 122 H -0.00 0.64 -0.08 -0.55 8.40 8.41 3if7A1 ASP 122 HA 0.00 -0.01 0.52 -0.75 4.63 4.39 3if7A1 GLU 123 H -0.00 0.59 -0.17 -0.55 8.60 8.48 3if7A1 GLU 123 HA -0.00 0.00 0.44 -0.75 4.29 3.97 3if7A1 GLU 123 HB2 -0.00 0.11 0.21 -0.04 2.09 2.37 3if7A1 GLU 123 HB3 -0.01 -0.02 -0.05 -0.04 1.99 1.87 3if7A1 GLU 123 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 3if7A1 GLU 123 HG3 -0.00 0.08 0.04 -0.04 2.34 2.42 3if7A1 MET 124 H -0.00 0.50 -0.17 -0.55 8.47 8.25 3if7A1 MET 124 HA -0.01 0.04 0.46 -0.75 4.52 4.26 3if7A1 MET 124 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 3if7A1 MET 124 HB3 -0.00 -0.02 -0.04 -0.04 2.03 1.93 3if7A1 MET 124 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.56 3if7A1 MET 124 HG3 0.00 0.14 0.05 -0.04 2.56 2.71 3if7A1 MET 124 HE3 0.05 0.01 -0.07 -0.04 2.10 2.05 3if7A1 ILE 125 H 0.00 0.55 -0.07 -0.55 8.25 8.19 3if7A1 ILE 125 HA 0.00 -0.01 0.36 -0.75 4.18 3.78 3if7A1 ILE 125 HB 0.01 0.13 0.17 -0.04 1.89 2.15 3if7A1 ILE 125 HG12 0.00 0.14 0.05 -0.04 1.49 1.65 3if7A1 ILE 125 HG13 0.01 -0.11 -0.01 -0.04 1.21 1.05 3if7A1 ILE 125 HG23 0.02 0.02 -0.29 -0.04 0.93 0.65 3if7A1 ILE 125 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.66 3if7A1 ARG 126 H 0.00 0.57 -0.25 -0.55 8.46 8.23 3if7A1 ARG 126 HA 0.01 -0.09 0.18 -0.75 4.34 3.69 3if7A1 ARG 126 HB2 -0.00 0.17 0.15 -0.04 1.90 2.17 3if7A1 ARG 126 HB3 -0.00 0.06 0.04 -0.04 1.80 1.86 3if7A1 ARG 126 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 3if7A1 ARG 126 HG3 0.00 -0.08 0.01 -0.04 1.67 1.57 3if7A1 ARG 126 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 3if7A1 ARG 126 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.09 3if7A1 GLU 127 H -0.01 0.42 -0.25 -0.55 8.60 8.22 3if7A1 GLU 127 HA -0.01 0.02 0.40 -0.75 4.29 3.95 3if7A1 GLU 127 HB2 -0.02 0.13 0.13 -0.04 2.09 2.29 3if7A1 GLU 127 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.92 3if7A1 GLU 127 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 3if7A1 GLU 127 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.22 3if7A1 ALA 128 H -0.01 0.31 -0.20 -0.55 8.40 7.96 3if7A1 ALA 128 HA -0.02 0.18 0.74 -0.75 4.34 4.48 3if7A1 ALA 128 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.32 3if7A1 ASP 129 H 0.01 0.45 -0.12 -0.55 8.40 8.19 3if7A1 ASP 129 HA 0.04 -0.14 0.46 -0.75 4.63 4.23 3if7A1 ASP 129 HB2 0.03 0.14 -0.10 -0.04 2.71 2.74 3if7A1 ASP 129 HB3 0.02 0.14 0.04 -0.04 2.70 2.86 3if7A1 ILE 130 H 0.03 -0.12 0.28 -0.55 8.25 7.89 3if7A1 ILE 130 HA 0.01 0.32 0.83 -0.75 4.18 4.58 3if7A1 ILE 130 HB 0.02 -0.17 0.18 -0.04 1.89 1.87 3if7A1 ILE 130 HG12 -0.00 0.11 -0.02 -0.04 1.49 1.53 3if7A1 ILE 130 HG13 0.00 0.19 -0.11 -0.04 1.21 1.25 3if7A1 ILE 130 HG23 0.01 0.01 -0.06 -0.04 0.93 0.84 3if7A1 ILE 130 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 3if7A1 ASP 131 H 0.04 -0.06 0.22 -0.55 8.40 8.05 3if7A1 ASP 131 HA 0.02 0.27 0.48 -0.75 4.63 4.64 3if7A1 ASP 131 HB2 0.03 0.08 0.13 -0.04 2.71 2.91 3if7A1 ASP 131 HB3 0.04 0.04 0.09 -0.04 2.70 2.83 3if7A1 GLY 132 H 0.03 -0.01 -0.20 -0.55 8.43 7.70 3if7A1 GLY 132 HA2 0.02 0.05 0.20 -0.51 4.01 3.77 3if7A1 GLY 132 HA3 0.01 0.25 0.54 -0.51 4.01 4.30 3if7A1 ASP 133 H 0.04 -0.01 -0.18 -0.55 8.40 7.70 3if7A1 ASP 133 HA 0.01 0.26 0.57 -0.75 4.63 4.72 3if7A1 ASP 133 HB2 -0.02 0.05 0.11 -0.04 2.71 2.82 3if7A1 ASP 133 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 3if7A1 GLY 134 H 0.03 0.03 -0.43 -0.55 8.43 7.51 3if7A1 GLY 134 HA2 0.02 0.04 0.17 -0.51 4.01 3.73 3if7A1 GLY 134 HA3 0.01 0.14 0.57 -0.51 4.01 4.21 3if7A1 GLN 135 H 0.07 0.08 -0.20 -0.55 8.47 7.87 3if7A1 GLN 135 HA 0.07 0.26 0.78 -0.75 4.36 4.71 3if7A1 GLN 135 HB2 0.19 -0.06 -0.22 -0.04 2.15 2.02 3if7A1 GLN 135 HB3 0.20 -0.01 -0.23 -0.04 2.02 1.94 3if7A1 GLN 135 HG2 0.03 0.04 -0.29 -0.04 2.40 2.14 3if7A1 GLN 135 HG3 0.00 0.09 -0.38 -0.04 2.39 2.07 3if7A1 GLN 135 HE21 -0.22 0.02 -0.13 -0.04 6.97 6.60 3if7A1 GLN 135 HE22 -0.29 0.01 -0.14 -0.04 7.69 7.23 3if7A1 VAL 136 H 0.13 0.54 0.23 -0.55 8.24 8.59 3if7A1 VAL 136 HA 0.12 0.12 1.02 -0.75 4.13 4.64 3if7A1 VAL 136 HB 0.11 -0.05 0.15 -0.04 2.12 2.29 3if7A1 VAL 136 HG13 0.20 0.05 -0.15 -0.04 0.97 1.03 3if7A1 VAL 136 HG23 0.05 0.03 -0.19 -0.04 0.95 0.79 3if7A1 ASN 137 H 0.10 0.09 0.14 -0.55 8.53 8.32 3if7A1 ASN 137 HA -0.03 0.38 0.91 -0.75 4.76 5.27 3if7A1 ASN 137 HB2 -0.30 0.06 0.27 -0.04 2.88 2.86 3if7A1 ASN 137 HB3 -0.18 0.05 0.09 -0.04 2.79 2.70 3if7A1 ASN 137 HD21 0.04 0.04 0.05 -0.04 7.03 7.12 3if7A1 ASN 137 HD22 0.08 0.10 0.05 -0.04 7.74 7.92 3if7A1 TYR 138 H -0.24 0.26 0.21 -0.55 8.29 7.97 3if7A1 TYR 138 HA -0.74 0.14 0.33 -0.75 4.56 3.53 3if7A1 TYR 138 HB2 -1.08 0.07 0.12 -0.04 3.06 2.12 3if7A1 TYR 138 HB3 -0.39 -0.02 0.16 -0.04 2.98 2.69 3if7A1 TYR 138 HD2 -0.54 -0.00 -0.11 -0.04 7.15 6.46 3if7A1 TYR 138 HE2 -0.02 0.03 -0.18 -0.04 6.85 6.65 3if7A1 GLU 139 H -0.05 0.08 -0.05 -0.55 8.60 8.04 3if7A1 GLU 139 HA -0.13 0.12 0.39 -0.75 4.29 3.92 3if7A1 GLU 140 H -0.02 -0.02 -0.33 -0.55 8.60 7.69 3if7A1 GLU 140 HA -0.02 0.13 0.46 -0.75 4.29 4.11 3if7A1 GLU 140 HB2 0.06 -0.05 0.12 -0.04 2.09 2.19 3if7A1 GLU 140 HB3 0.03 0.38 0.05 -0.04 1.99 2.42 3if7A1 GLU 140 HG2 0.02 0.11 0.14 -0.04 2.34 2.57 3if7A1 GLU 140 HG3 0.02 -0.09 0.08 -0.04 2.34 2.31 3if7A1 PHE 141 H 0.09 0.40 -0.15 -0.55 8.34 8.13 3if7A1 PHE 141 HA -0.06 0.07 0.51 -0.75 4.62 4.39 3if7A1 PHE 141 HB2 0.14 0.02 0.02 -0.04 3.15 3.29 3if7A1 PHE 141 HB3 -0.22 0.05 0.13 -0.04 3.06 2.98 3if7A1 PHE 141 HD2 -0.05 -0.01 -0.14 -0.04 7.28 7.04 3if7A1 PHE 141 HE2 -0.11 0.04 -0.06 -0.04 7.38 7.21 3if7A1 PHE 141 HZ 0.24 0.03 -0.22 -0.04 7.32 7.34 3if7A1 VAL 142 H -0.27 0.61 -0.07 -0.55 8.24 7.96 3if7A1 VAL 142 HA -0.17 0.01 0.39 -0.75 4.13 3.61 3if7A1 VAL 142 HB -0.22 0.08 0.11 -0.04 2.12 2.05 3if7A1 VAL 142 HG13 -0.08 -0.00 -0.16 -0.04 0.97 0.69 3if7A1 VAL 142 HG23 -0.67 0.03 -0.00 -0.04 0.95 0.26 3if7A1 GLN 143 H -0.10 0.37 -0.30 -0.55 8.47 7.89 3if7A1 GLN 143 HA -0.07 0.05 0.30 -0.75 4.36 3.89 3if7A1 GLN 143 HB2 -0.05 0.09 0.19 -0.04 2.15 2.34 3if7A1 GLN 143 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 3if7A1 GLN 143 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.30 3if7A1 GLN 143 HG3 -0.05 0.19 0.10 -0.04 2.39 2.58 3if7A1 GLN 143 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 3if7A1 GLN 143 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 3if7A1 MET 144 H -0.13 0.33 -0.29 -0.55 8.47 7.84 3if7A1 MET 144 HA -0.08 0.06 0.46 -0.75 4.52 4.21 3if7A1 MET 144 HB2 -0.10 0.01 0.12 -0.04 2.15 2.15 3if7A1 MET 144 HB3 -0.24 0.13 0.21 -0.04 2.03 2.09 3if7A1 MET 144 HG2 -0.17 0.01 -0.20 -0.04 2.63 2.22 3if7A1 MET 144 HG3 -0.09 -0.02 -0.01 -0.04 2.56 2.39 3if7A1 MET 144 HE3 -0.69 0.01 -0.05 -0.04 2.10 1.34 3if7A1 MET 145 H -0.20 0.32 -0.34 -0.55 8.47 7.71 3if7A1 MET 145 HA -0.14 0.03 0.24 -0.75 4.52 3.89 3if7A1 MET 145 HB2 -0.16 0.14 0.07 -0.04 2.15 2.16 3if7A1 MET 145 HB3 -0.10 -0.09 -0.07 -0.04 2.03 1.73 3if7A1 MET 145 HG2 -0.62 0.18 -0.02 -0.04 2.63 2.13 3if7A1 MET 145 HG3 -0.18 -0.10 -0.04 -0.04 2.56 2.19 3if7A1 MET 145 HE3 -0.06 -0.00 0.02 -0.04 2.10 2.01 3if7A1 THR 146 H -0.09 0.33 -0.43 -0.55 8.28 7.55 3if7A1 THR 146 HA -0.05 0.27 0.62 -0.75 4.39 4.48 3if7A1 THR 146 HB -0.03 -0.05 -0.07 -0.04 4.32 4.13 3if7A1 THR 146 HG23 -0.05 -0.01 -0.21 -0.04 1.22 0.91