============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 19.922 9.418 -22.223 -99.200 -91.000 PHE 26 1.000 22.112 16.014 -9.614 -99.200 -91.000 TYR 31 0.840 9.354 22.633 -13.419 -99.200 -91.000 HIS 44 0.900 27.959 14.866 -9.796 -99.200 -91.000 PHE 56 1.000 20.037 13.979 -18.883 -99.200 -91.000 TYR 57 0.840 21.057 18.432 -20.876 -99.200 -91.000 HIS 80 0.900 30.930 24.253 -7.731 -99.200 -91.000 TYR 82 0.840 34.744 26.990 -7.325 -99.200 -91.000 HIS 88 0.900 17.289 21.995 -8.700 -99.200 -91.000 PHE 91 1.000 15.212 15.518 -14.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfuP1 MET 1 HA -0.05 -0.05 0.21 -0.75 4.52 3.87 1dfuP1 MET 1 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.09 1dfuP1 MET 1 HB3 -0.04 -0.04 -0.02 -0.04 2.03 1.88 1dfuP1 MET 1 HG2 0.01 0.12 -0.33 -0.04 2.63 2.38 1dfuP1 MET 1 HG3 0.00 0.07 0.02 -0.04 2.56 2.61 1dfuP1 MET 1 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.01 1dfuP1 PHE 2 H 0.18 0.14 0.10 -0.55 8.34 8.21 1dfuP1 PHE 2 HA 0.01 0.14 0.70 -0.75 4.62 4.71 1dfuP1 PHE 2 HB2 -0.08 -0.05 0.11 -0.04 3.15 3.08 1dfuP1 PHE 2 HB3 0.03 0.00 -0.07 -0.04 3.06 2.98 1dfuP1 PHE 2 HD2 0.04 0.00 -0.04 -0.04 7.28 7.24 1dfuP1 PHE 2 HE2 0.07 0.01 -0.12 -0.04 7.38 7.30 1dfuP1 PHE 2 HZ 0.09 -0.09 -0.06 -0.04 7.32 7.22 1dfuP1 THR 3 H 0.10 0.25 0.17 -0.55 8.28 8.24 1dfuP1 THR 3 HA 0.01 0.26 1.00 -0.75 4.39 4.91 1dfuP1 THR 3 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 1dfuP1 THR 3 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 1dfuP1 ILE 4 H -0.03 0.79 0.36 -0.55 8.25 8.82 1dfuP1 ILE 4 HA 0.02 0.14 0.93 -0.75 4.18 4.53 1dfuP1 ILE 4 HB -0.13 -0.05 0.02 -0.04 1.89 1.68 1dfuP1 ILE 4 HG12 0.14 0.04 -0.15 -0.04 1.49 1.47 1dfuP1 ILE 4 HG13 0.07 -0.06 -0.41 -0.04 1.21 0.76 1dfuP1 ILE 4 HG23 -0.05 0.00 -0.22 -0.04 0.93 0.62 1dfuP1 ILE 4 HD13 0.06 -0.00 -0.18 -0.04 0.88 0.72 1dfuP1 ASN 5 H -0.01 0.15 0.18 -0.55 8.53 8.30 1dfuP1 ASN 5 HA -0.04 0.25 0.98 -0.75 4.76 5.19 1dfuP1 ASN 5 HB2 -0.02 -0.07 0.16 -0.04 2.88 2.91 1dfuP1 ASN 5 HB3 -0.02 0.08 0.05 -0.04 2.79 2.85 1dfuP1 ASN 5 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 1dfuP1 ASN 5 HD22 -0.02 0.12 0.02 -0.04 7.74 7.82 1dfuP1 ALA 6 H -0.06 0.81 0.36 -0.55 8.40 8.97 1dfuP1 ALA 6 HA -0.07 0.22 0.85 -0.75 4.34 4.59 1dfuP1 ALA 6 HB3 -0.10 -0.03 -0.18 -0.04 1.41 1.06 1dfuP1 GLU 7 H -0.05 0.38 0.33 -0.55 8.60 8.70 1dfuP1 GLU 7 HA -0.03 0.07 0.91 -0.75 4.29 4.50 1dfuP1 GLU 7 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.04 1dfuP1 GLU 7 HB3 -0.02 0.05 0.09 -0.04 1.99 2.08 1dfuP1 GLU 7 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.29 1dfuP1 GLU 7 HG3 -0.03 -0.05 -0.31 -0.04 2.34 1.91 1dfuP1 VAL 8 H -0.02 0.09 0.17 -0.55 8.24 7.94 1dfuP1 VAL 8 HA -0.01 0.17 0.61 -0.75 4.13 4.15 1dfuP1 VAL 8 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1dfuP1 VAL 8 HG13 0.00 0.08 0.01 -0.04 0.97 1.02 1dfuP1 VAL 8 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.90 1dfuP1 ARG 9 H 0.01 0.62 0.30 -0.55 8.46 8.84 1dfuP1 ARG 9 HA 0.01 0.02 0.46 -0.75 4.34 4.07 1dfuP1 ARG 9 HB2 0.02 -0.02 0.00 -0.04 1.90 1.87 1dfuP1 ARG 9 HB3 0.02 0.12 0.04 -0.04 1.80 1.94 1dfuP1 ARG 9 HG2 0.01 -0.02 -0.23 -0.04 1.67 1.39 1dfuP1 ARG 9 HG3 0.02 -0.02 -0.48 -0.04 1.67 1.15 1dfuP1 ARG 9 HD2 0.06 0.14 0.01 -0.04 3.22 3.39 1dfuP1 ARG 9 HD3 0.05 -0.08 -0.04 -0.04 3.22 3.10 1dfuP1 LYS 10 H 0.01 0.10 0.19 -0.55 8.42 8.17 1dfuP1 LYS 10 HA 0.01 0.17 0.71 -0.75 4.32 4.45 1dfuP1 LYS 10 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1dfuP1 LYS 10 HB3 0.01 -0.00 0.09 -0.04 1.79 1.85 1dfuP1 LYS 10 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 1dfuP1 LYS 10 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1dfuP1 LYS 10 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 1dfuP1 LYS 10 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1dfuP1 LYS 10 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1dfuP1 LYS 10 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1dfuP1 GLU 11 H 0.01 0.12 0.05 -0.55 8.60 8.24 1dfuP1 GLU 11 HA 0.01 0.17 0.67 -0.75 4.29 4.40 1dfuP1 GLU 11 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 1dfuP1 GLU 11 HB3 0.01 0.10 -0.03 -0.04 1.99 2.03 1dfuP1 GLU 11 HG2 0.01 -0.08 -0.12 -0.04 2.34 2.11 1dfuP1 GLU 11 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.25 1dfuP1 GLN 12 H 0.02 0.23 0.17 -0.55 8.47 8.34 1dfuP1 GLN 12 HA 0.03 0.20 0.79 -0.75 4.36 4.62 1dfuP1 GLN 12 HB2 0.02 0.02 -0.02 -0.04 2.15 2.12 1dfuP1 GLN 12 HB3 0.03 -0.06 0.09 -0.04 2.02 2.03 1dfuP1 GLN 12 HG2 0.04 0.02 -0.02 -0.04 2.40 2.40 1dfuP1 GLN 12 HG3 0.03 0.05 -0.58 -0.04 2.39 1.85 1dfuP1 GLN 12 HE21 0.03 0.03 -0.05 -0.04 6.97 6.93 1dfuP1 GLN 12 HE22 0.03 0.06 -0.15 -0.04 7.69 7.59 1dfuP1 GLY 13 H 0.02 0.18 0.12 -0.55 8.43 8.20 1dfuP1 GLY 13 HA2 0.01 0.09 0.35 -0.51 4.01 3.95 1dfuP1 GLY 13 HA3 0.01 0.20 0.84 -0.51 4.01 4.55 1dfuP1 LYS 14 H 0.00 0.19 0.15 -0.55 8.42 8.22 1dfuP1 LYS 14 HA 0.01 0.11 0.39 -0.75 4.32 4.07 1dfuP1 LYS 14 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1dfuP1 LYS 14 HB3 0.01 -0.05 0.17 -0.04 1.79 1.87 1dfuP1 LYS 14 HG2 0.01 0.01 -0.30 -0.04 1.46 1.14 1dfuP1 LYS 14 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 1dfuP1 LYS 14 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1dfuP1 LYS 14 HD3 0.01 0.04 -0.03 -0.04 1.68 1.65 1dfuP1 LYS 14 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1dfuP1 LYS 14 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1dfuP1 GLY 15 H 0.01 0.11 -0.05 -0.55 8.43 7.95 1dfuP1 GLY 15 HA2 0.01 0.09 0.34 -0.51 4.01 3.95 1dfuP1 GLY 15 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 1dfuP1 ALA 16 H 0.02 0.12 -0.39 -0.55 8.40 7.60 1dfuP1 ALA 16 HA 0.02 0.06 0.31 -0.75 4.34 3.97 1dfuP1 ALA 16 HB3 0.02 0.02 -0.25 -0.04 1.41 1.16 1dfuP1 SER 17 H 0.03 0.51 -0.23 -0.55 8.46 8.22 1dfuP1 SER 17 HA 0.06 0.02 0.42 -0.75 4.49 4.24 1dfuP1 SER 17 HB2 0.03 0.07 0.14 -0.04 3.95 4.15 1dfuP1 SER 17 HB3 0.07 0.03 0.07 -0.04 3.93 4.05 1dfuP1 ARG 18 H 0.03 0.57 -0.10 -0.55 8.46 8.41 1dfuP1 ARG 18 HA 0.04 0.04 0.43 -0.75 4.34 4.09 1dfuP1 ARG 18 HB2 0.02 0.09 0.12 -0.04 1.90 2.09 1dfuP1 ARG 18 HB3 0.02 -0.03 0.02 -0.04 1.80 1.77 1dfuP1 ARG 18 HG2 0.02 -0.02 0.02 -0.04 1.67 1.66 1dfuP1 ARG 18 HG3 0.02 0.12 0.05 -0.04 1.67 1.82 1dfuP1 ARG 18 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.08 1dfuP1 ARG 18 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1dfuP1 ARG 19 H 0.03 0.43 -0.24 -0.55 8.46 8.12 1dfuP1 ARG 19 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1dfuP1 ARG 19 HB2 0.02 0.14 0.17 -0.04 1.90 2.20 1dfuP1 ARG 19 HB3 0.02 -0.03 -0.06 -0.04 1.80 1.70 1dfuP1 ARG 19 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 1dfuP1 ARG 19 HG3 0.02 0.07 0.00 -0.04 1.67 1.72 1dfuP1 ARG 19 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1dfuP1 ARG 19 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1dfuP1 LEU 20 H 0.04 0.47 -0.15 -0.55 8.37 8.18 1dfuP1 LEU 20 HA 0.04 0.00 0.32 -0.75 4.35 3.95 1dfuP1 LEU 20 HB2 0.07 0.19 0.12 -0.04 1.64 1.98 1dfuP1 LEU 20 HB3 0.07 -0.09 -0.32 -0.04 1.64 1.26 1dfuP1 LEU 20 HG 0.04 0.13 0.00 -0.04 1.64 1.77 1dfuP1 LEU 20 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.77 1dfuP1 LEU 20 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 1dfuP1 ARG 21 H 0.06 0.45 -0.10 -0.55 8.46 8.32 1dfuP1 ARG 21 HA 0.08 0.39 0.61 -0.75 4.34 4.66 1dfuP1 ARG 21 HB2 0.04 0.03 0.16 -0.04 1.90 2.09 1dfuP1 ARG 21 HB3 0.02 -0.08 0.11 -0.04 1.80 1.81 1dfuP1 ARG 21 HG2 0.16 0.09 0.25 -0.04 1.67 2.12 1dfuP1 ARG 21 HG3 0.10 0.16 0.18 -0.04 1.67 2.07 1dfuP1 ARG 21 HD2 0.06 -0.08 0.04 -0.04 3.22 3.19 1dfuP1 ARG 21 HD3 0.06 -0.01 0.08 -0.04 3.22 3.31 1dfuP1 ALA 22 H 0.02 0.48 -0.25 -0.55 8.40 8.11 1dfuP1 ALA 22 HA -0.00 0.02 0.56 -0.75 4.34 4.16 1dfuP1 ALA 22 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1dfuP1 ALA 23 H 0.03 0.38 -0.46 -0.55 8.40 7.80 1dfuP1 ALA 23 HA 0.01 0.14 0.86 -0.75 4.34 4.59 1dfuP1 ALA 23 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 1dfuP1 ASN 24 H 0.01 0.33 -0.34 -0.55 8.53 7.98 1dfuP1 ASN 24 HA 0.02 0.04 0.36 -0.75 4.76 4.43 1dfuP1 ASN 24 HB2 0.04 0.30 0.06 -0.04 2.88 3.24 1dfuP1 ASN 24 HB3 0.07 -0.18 0.28 -0.04 2.79 2.92 1dfuP1 ASN 24 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1dfuP1 ASN 24 HD22 0.02 0.06 -0.16 -0.04 7.74 7.61 1dfuP1 LYS 25 H 0.09 0.56 0.00 -0.55 8.42 8.51 1dfuP1 LYS 25 HA 0.17 -0.08 0.99 -0.75 4.32 4.66 1dfuP1 LYS 25 HB2 0.05 -0.01 -0.05 -0.04 1.87 1.82 1dfuP1 LYS 25 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1dfuP1 LYS 25 HG2 0.03 -0.08 -0.08 -0.04 1.46 1.28 1dfuP1 LYS 25 HG3 0.05 0.07 -0.55 -0.04 1.46 0.99 1dfuP1 LYS 25 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1dfuP1 LYS 25 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1dfuP1 LYS 25 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 1dfuP1 LYS 25 HE3 -0.00 -0.03 -0.10 -0.04 2.99 2.81 1dfuP1 PHE 26 H -0.09 0.41 0.28 -0.55 8.34 8.39 1dfuP1 PHE 26 HA 0.07 0.12 0.50 -0.75 4.62 4.55 1dfuP1 PHE 26 HB2 0.10 0.21 0.06 -0.04 3.15 3.48 1dfuP1 PHE 26 HB3 0.13 0.08 -0.19 -0.04 3.06 3.03 1dfuP1 PHE 26 HD2 0.12 0.11 -0.35 -0.04 7.28 7.12 1dfuP1 PHE 26 HE2 -0.03 -0.01 -0.26 -0.04 7.38 7.04 1dfuP1 PHE 26 HZ 0.02 -0.02 -0.20 -0.04 7.32 7.08 1dfuP1 PRO 27 HA 0.01 0.23 0.94 -0.51 4.44 5.11 1dfuP1 PRO 27 HB2 0.23 0.01 0.10 -0.04 2.28 2.58 1dfuP1 PRO 27 HB3 0.12 -0.03 0.15 -0.04 2.02 2.22 1dfuP1 PRO 27 HG2 0.41 0.04 0.18 -0.04 2.03 2.62 1dfuP1 PRO 27 HG3 0.17 -0.05 0.13 -0.04 2.03 2.24 1dfuP1 PRO 27 HD2 0.33 0.34 0.35 -0.04 3.68 4.66 1dfuP1 PRO 27 HD3 0.18 0.10 0.24 -0.04 3.65 4.12 1dfuP1 ALA 28 H 0.04 0.67 0.45 -0.55 8.40 9.02 1dfuP1 ALA 28 HA -0.43 0.03 0.74 -0.75 4.34 3.92 1dfuP1 ALA 28 HB3 0.09 0.01 -0.07 -0.04 1.41 1.39 1dfuP1 ILE 29 H -0.03 0.58 0.41 -0.55 8.25 8.65 1dfuP1 ILE 29 HA 0.11 0.20 1.03 -0.75 4.18 4.77 1dfuP1 ILE 29 HB 0.27 -0.01 -0.13 -0.04 1.89 1.97 1dfuP1 ILE 29 HG12 0.30 -0.03 -0.12 -0.04 1.49 1.60 1dfuP1 ILE 29 HG13 0.25 0.08 -0.27 -0.04 1.21 1.23 1dfuP1 ILE 29 HG23 0.27 0.01 0.00 -0.04 0.93 1.17 1dfuP1 ILE 29 HD13 0.13 0.02 -0.21 -0.04 0.88 0.77 1dfuP1 ILE 30 H 0.08 0.54 0.28 -0.55 8.25 8.60 1dfuP1 ILE 30 HA -0.03 0.29 1.07 -0.75 4.18 4.75 1dfuP1 ILE 30 HB 0.01 -0.04 0.20 -0.04 1.89 2.01 1dfuP1 ILE 30 HG12 -0.06 0.01 -0.14 -0.04 1.49 1.25 1dfuP1 ILE 30 HG13 0.00 -0.05 -0.24 -0.04 1.21 0.88 1dfuP1 ILE 30 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 1dfuP1 ILE 30 HD13 -0.12 -0.01 -0.15 -0.04 0.88 0.56 1dfuP1 TYR 31 H -0.32 0.65 0.39 -0.55 8.29 8.46 1dfuP1 TYR 31 HA 0.03 0.20 0.70 -0.75 4.56 4.74 1dfuP1 TYR 31 HB2 0.03 -0.04 0.13 -0.04 3.06 3.14 1dfuP1 TYR 31 HB3 0.04 -0.01 -0.08 -0.04 2.98 2.89 1dfuP1 TYR 31 HD2 0.05 -0.01 -0.28 -0.04 7.15 6.86 1dfuP1 TYR 31 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 1dfuP1 GLY 32 H 0.20 0.17 0.07 -0.55 8.43 8.33 1dfuP1 GLY 32 HA2 0.15 -0.01 0.40 -0.51 4.01 4.03 1dfuP1 GLY 32 HA3 0.13 0.15 0.93 -0.51 4.01 4.72 1dfuP1 GLY 33 H 0.06 0.07 0.15 -0.55 8.43 8.16 1dfuP1 GLY 33 HA2 0.03 0.01 0.34 -0.51 4.01 3.89 1dfuP1 GLY 33 HA3 0.03 0.08 0.50 -0.51 4.01 4.11 1dfuP1 LYS 34 H 0.02 0.08 0.18 -0.55 8.42 8.14 1dfuP1 LYS 34 HA 0.02 0.16 0.66 -0.75 4.32 4.41 1dfuP1 LYS 34 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 1dfuP1 LYS 34 HB3 0.01 0.01 0.05 -0.04 1.79 1.81 1dfuP1 LYS 34 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1dfuP1 LYS 34 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 1dfuP1 LYS 34 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1dfuP1 LYS 34 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1dfuP1 LYS 34 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1dfuP1 LYS 34 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1dfuP1 GLU 35 H 0.02 0.00 0.01 -0.55 8.60 8.09 1dfuP1 GLU 35 HA 0.02 0.01 0.46 -0.75 4.29 4.01 1dfuP1 GLU 35 HB2 0.02 0.09 -0.02 -0.04 2.09 2.14 1dfuP1 GLU 35 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 1dfuP1 GLU 35 HG2 0.01 -0.07 0.08 -0.04 2.34 2.32 1dfuP1 GLU 35 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 1dfuP1 ALA 36 H 0.02 0.01 0.14 -0.55 8.40 8.03 1dfuP1 ALA 36 HA 0.03 0.10 0.47 -0.75 4.34 4.20 1dfuP1 ALA 36 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1dfuP1 PRO 37 HA 0.11 0.28 0.60 -0.51 4.44 4.92 1dfuP1 PRO 37 HB2 0.08 -0.06 0.01 -0.04 2.28 2.27 1dfuP1 PRO 37 HB3 0.16 0.01 0.07 -0.04 2.02 2.21 1dfuP1 PRO 37 HG2 0.05 -0.00 0.08 -0.04 2.03 2.11 1dfuP1 PRO 37 HG3 0.09 0.02 0.12 -0.04 2.03 2.21 1dfuP1 PRO 37 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 1dfuP1 PRO 37 HD3 0.04 0.15 0.23 -0.04 3.65 4.03 1dfuP1 LEU 38 H 0.07 0.63 0.35 -0.55 8.37 8.87 1dfuP1 LEU 38 HA 0.03 0.15 0.95 -0.75 4.35 4.72 1dfuP1 LEU 38 HB2 0.02 0.12 -0.07 -0.04 1.64 1.67 1dfuP1 LEU 38 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 1dfuP1 LEU 38 HG -0.00 -0.02 -0.30 -0.04 1.64 1.28 1dfuP1 LEU 38 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1dfuP1 LEU 38 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 1dfuP1 ALA 39 H 0.04 0.20 0.13 -0.55 8.40 8.22 1dfuP1 ALA 39 HA 0.08 0.16 0.83 -0.75 4.34 4.65 1dfuP1 ALA 39 HB3 0.06 0.01 0.12 -0.04 1.41 1.55 1dfuP1 ILE 40 H 0.04 0.57 0.37 -0.55 8.25 8.69 1dfuP1 ILE 40 HA -0.01 0.19 1.10 -0.75 4.18 4.70 1dfuP1 ILE 40 HB -0.06 -0.00 0.01 -0.04 1.89 1.80 1dfuP1 ILE 40 HG12 0.02 0.04 -0.21 -0.04 1.49 1.30 1dfuP1 ILE 40 HG13 -0.03 -0.04 -0.33 -0.04 1.21 0.77 1dfuP1 ILE 40 HG23 -0.03 0.01 -0.43 -0.04 0.93 0.43 1dfuP1 ILE 40 HD13 -0.10 -0.00 -0.27 -0.04 0.88 0.47 1dfuP1 GLU 41 H -0.05 0.46 0.33 -0.55 8.60 8.80 1dfuP1 GLU 41 HA -0.11 0.24 1.01 -0.75 4.29 4.67 1dfuP1 GLU 41 HB2 -0.05 0.04 -0.02 -0.04 2.09 2.02 1dfuP1 GLU 41 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 1dfuP1 GLU 41 HG2 -0.03 0.12 -0.04 -0.04 2.34 2.35 1dfuP1 GLU 41 HG3 -0.04 -0.04 -0.02 -0.04 2.34 2.20 1dfuP1 LEU 42 H -0.39 0.67 0.33 -0.55 8.37 8.44 1dfuP1 LEU 42 HA -0.16 0.24 1.04 -0.75 4.35 4.72 1dfuP1 LEU 42 HB2 -1.12 0.02 -0.12 -0.04 1.64 0.38 1dfuP1 LEU 42 HB3 -0.24 -0.00 0.01 -0.04 1.64 1.37 1dfuP1 LEU 42 HG -0.29 -0.06 -0.40 -0.04 1.64 0.85 1dfuP1 LEU 42 HD13 -0.02 0.00 -0.20 -0.04 0.93 0.67 1dfuP1 LEU 42 HD23 -0.12 0.03 -0.22 -0.04 0.89 0.53 1dfuP1 ASP 43 H -0.05 0.21 0.20 -0.55 8.40 8.21 1dfuP1 ASP 43 HA 0.05 0.21 0.72 -0.75 4.63 4.86 1dfuP1 ASP 43 HB2 0.01 0.09 0.16 -0.04 2.71 2.93 1dfuP1 ASP 43 HB3 0.02 -0.08 0.24 -0.04 2.70 2.85 1dfuP1 HIS 44 H 0.26 0.59 0.34 -0.55 8.41 9.06 1dfuP1 HIS 44 HA 0.55 0.05 0.23 -0.75 4.63 4.70 1dfuP1 HIS 44 HB2 0.25 0.09 -0.18 -0.04 3.26 3.39 1dfuP1 HIS 44 HB3 0.10 0.02 0.10 -0.04 3.20 3.38 1dfuP1 HIS 44 HD2 -0.22 0.21 -0.00 -0.04 6.97 6.91 1dfuP1 HIS 44 HE1 -0.06 0.16 0.04 -0.04 7.75 7.85 1dfuP1 ASP 45 H 0.20 0.22 0.04 -0.55 8.40 8.31 1dfuP1 ASP 45 HA -0.02 0.08 0.39 -0.75 4.63 4.32 1dfuP1 ASP 45 HB2 0.08 -0.01 0.12 -0.04 2.71 2.85 1dfuP1 ASP 45 HB3 0.05 0.04 0.00 -0.04 2.70 2.75 1dfuP1 LYS 46 H 0.04 0.09 -0.24 -0.55 8.42 7.75 1dfuP1 LYS 46 HA 0.01 0.07 0.42 -0.75 4.32 4.07 1dfuP1 LYS 46 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 1dfuP1 LYS 46 HB3 0.03 0.04 0.05 -0.04 1.79 1.87 1dfuP1 LYS 46 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 1dfuP1 LYS 46 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 1dfuP1 LYS 46 HD2 0.02 -0.01 0.08 -0.04 1.69 1.73 1dfuP1 LYS 46 HD3 0.02 0.03 0.06 -0.04 1.68 1.75 1dfuP1 LYS 46 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 1dfuP1 LYS 46 HE3 0.02 -0.01 0.03 -0.04 2.99 3.00 1dfuP1 VAL 47 H 0.04 0.46 -0.07 -0.55 8.24 8.12 1dfuP1 VAL 47 HA 0.01 0.01 0.42 -0.75 4.13 3.82 1dfuP1 VAL 47 HB 0.23 0.14 0.06 -0.04 2.12 2.50 1dfuP1 VAL 47 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1dfuP1 VAL 47 HG23 0.09 -0.00 0.02 -0.04 0.95 1.02 1dfuP1 MET 48 H -0.19 0.64 -0.13 -0.55 8.47 8.25 1dfuP1 MET 48 HA -0.25 -0.00 0.31 -0.75 4.52 3.82 1dfuP1 MET 48 HB2 -0.59 -0.04 0.03 -0.04 2.15 1.50 1dfuP1 MET 48 HB3 -0.22 0.07 0.11 -0.04 2.03 1.95 1dfuP1 MET 48 HG2 -0.05 0.01 -0.06 -0.04 2.63 2.49 1dfuP1 MET 48 HG3 -0.09 0.01 -0.30 -0.04 2.56 2.15 1dfuP1 MET 48 HE3 0.03 0.01 -0.22 -0.04 2.10 1.87 1dfuP1 ASN 49 H -0.07 0.52 -0.17 -0.55 8.53 8.26 1dfuP1 ASN 49 HA -0.03 0.03 0.44 -0.75 4.76 4.45 1dfuP1 ASN 49 HB2 0.00 0.11 0.17 -0.04 2.88 3.12 1dfuP1 ASN 49 HB3 0.01 -0.05 0.02 -0.04 2.79 2.73 1dfuP1 ASN 49 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.88 1dfuP1 ASN 49 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1dfuP1 MET 50 H -0.04 0.45 -0.11 -0.55 8.47 8.22 1dfuP1 MET 50 HA 0.18 0.00 0.44 -0.75 4.52 4.39 1dfuP1 MET 50 HB2 -0.04 0.09 0.24 -0.04 2.15 2.40 1dfuP1 MET 50 HB3 0.14 -0.05 -0.03 -0.04 2.03 2.04 1dfuP1 MET 50 HG2 0.35 -0.04 0.06 -0.04 2.63 2.95 1dfuP1 MET 50 HG3 0.12 0.09 0.07 -0.04 2.56 2.81 1dfuP1 MET 50 HE3 0.08 -0.00 -0.12 -0.04 2.10 2.02 1dfuP1 GLN 51 H -0.49 0.73 -0.07 -0.55 8.47 8.10 1dfuP1 GLN 51 HA -0.79 0.02 0.41 -0.75 4.36 3.25 1dfuP1 GLN 51 HB2 -0.66 -0.05 0.05 -0.04 2.15 1.44 1dfuP1 GLN 51 HB3 -1.82 -0.04 0.03 -0.04 2.02 0.14 1dfuP1 GLN 51 HG2 -0.34 -0.12 -0.12 -0.04 2.40 1.78 1dfuP1 GLN 51 HG3 -0.33 0.20 0.05 -0.04 2.39 2.27 1dfuP1 GLN 51 HE21 -0.05 -0.09 -0.20 -0.04 6.97 6.59 1dfuP1 GLN 51 HE22 -0.12 0.41 -0.11 -0.04 7.69 7.83 1dfuP1 ALA 52 H -0.09 0.33 -0.86 -0.55 8.40 7.24 1dfuP1 ALA 52 HA -0.00 0.02 0.44 -0.75 4.34 4.04 1dfuP1 ALA 52 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1dfuP1 LYS 53 H 0.07 0.44 -0.17 -0.55 8.42 8.20 1dfuP1 LYS 53 HA 0.10 0.07 0.68 -0.75 4.32 4.42 1dfuP1 LYS 53 HB2 0.35 0.07 0.17 -0.04 1.87 2.41 1dfuP1 LYS 53 HB3 0.22 -0.13 0.07 -0.04 1.79 1.91 1dfuP1 LYS 53 HG2 0.11 -0.02 0.02 -0.04 1.46 1.52 1dfuP1 LYS 53 HG3 0.14 0.12 0.07 -0.04 1.46 1.74 1dfuP1 LYS 53 HD2 0.35 0.05 0.07 -0.04 1.69 2.12 1dfuP1 LYS 53 HD3 0.14 -0.06 0.02 -0.04 1.68 1.74 1dfuP1 LYS 53 HE2 0.09 0.05 0.01 -0.04 2.99 3.11 1dfuP1 LYS 53 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1dfuP1 ALA 54 H 0.11 0.18 0.16 -0.55 8.40 8.30 1dfuP1 ALA 54 HA 0.20 0.16 0.31 -0.75 4.34 4.25 1dfuP1 ALA 54 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 1dfuP1 GLU 55 H 0.18 0.09 -0.32 -0.55 8.60 8.01 1dfuP1 GLU 55 HA 0.13 0.07 0.39 -0.75 4.29 4.12 1dfuP1 GLU 55 HB2 0.45 0.07 -0.06 -0.04 2.09 2.51 1dfuP1 GLU 55 HB3 0.23 0.01 0.06 -0.04 1.99 2.24 1dfuP1 GLU 55 HG2 0.11 0.05 0.00 -0.04 2.34 2.47 1dfuP1 GLU 55 HG3 0.11 -0.01 0.00 -0.04 2.34 2.41 1dfuP1 PHE 56 H 0.12 0.56 -0.36 -0.55 8.34 8.11 1dfuP1 PHE 56 HA -0.97 -0.02 0.32 -0.75 4.62 3.20 1dfuP1 PHE 56 HB2 -0.60 0.13 0.05 -0.04 3.15 2.69 1dfuP1 PHE 56 HB3 -0.50 0.13 0.04 -0.04 3.06 2.69 1dfuP1 PHE 56 HD2 -1.48 0.03 -0.25 -0.04 7.28 5.54 1dfuP1 PHE 56 HE2 -0.31 -0.04 -0.10 -0.04 7.38 6.90 1dfuP1 PHE 56 HZ 0.07 -0.05 -0.11 -0.04 7.32 7.19 1dfuP1 TYR 57 H 0.15 0.39 -0.37 -0.55 8.29 7.90 1dfuP1 TYR 57 HA -0.06 0.14 0.83 -0.75 4.56 4.72 1dfuP1 TYR 57 HB2 0.04 0.08 0.07 -0.04 3.06 3.21 1dfuP1 TYR 57 HB3 0.02 -0.00 0.12 -0.04 2.98 3.08 1dfuP1 TYR 57 HD2 0.06 0.04 -0.06 -0.04 7.15 7.16 1dfuP1 TYR 57 HE2 0.00 0.10 -0.08 -0.04 6.85 6.82 1dfuP1 SER 58 H 0.02 0.27 -0.19 -0.55 8.46 8.00 1dfuP1 SER 58 HA 0.04 0.22 1.02 -0.75 4.49 5.02 1dfuP1 SER 58 HB2 0.04 -0.04 0.05 -0.04 3.95 3.95 1dfuP1 SER 58 HB3 0.07 -0.00 -0.05 -0.04 3.93 3.90 1dfuP1 GLU 59 H -0.02 0.45 0.15 -0.55 8.60 8.63 1dfuP1 GLU 59 HA 0.01 0.08 0.61 -0.75 4.29 4.24 1dfuP1 GLU 59 HB2 0.10 0.04 -0.00 -0.04 2.09 2.18 1dfuP1 GLU 59 HB3 0.08 0.06 0.06 -0.04 1.99 2.14 1dfuP1 GLU 59 HG2 0.07 -0.02 0.02 -0.04 2.34 2.37 1dfuP1 GLU 59 HG3 0.12 -0.01 0.09 -0.04 2.34 2.50 1dfuP1 VAL 60 H 0.00 0.09 0.19 -0.55 8.24 7.97 1dfuP1 VAL 60 HA -0.04 0.23 0.75 -0.75 4.13 4.32 1dfuP1 VAL 60 HB -0.01 -0.06 0.19 -0.04 2.12 2.20 1dfuP1 VAL 60 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1dfuP1 VAL 60 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1dfuP1 LEU 61 H -0.09 0.80 0.38 -0.55 8.37 8.91 1dfuP1 LEU 61 HA -0.00 0.14 0.82 -0.75 4.35 4.55 1dfuP1 LEU 61 HB2 -0.20 -0.11 -0.15 -0.04 1.64 1.14 1dfuP1 LEU 61 HB3 -0.15 -0.02 -0.02 -0.04 1.64 1.42 1dfuP1 LEU 61 HG -0.27 0.17 -0.00 -0.04 1.64 1.50 1dfuP1 LEU 61 HD13 -0.75 0.02 -0.09 -0.04 0.93 0.07 1dfuP1 LEU 61 HD23 -0.42 0.02 -0.17 -0.04 0.89 0.28 1dfuP1 THR 62 H -0.02 0.73 0.27 -0.55 8.28 8.71 1dfuP1 THR 62 HA -0.08 -0.04 1.10 -0.75 4.39 4.63 1dfuP1 THR 62 HB -0.02 0.09 0.19 -0.04 4.32 4.53 1dfuP1 THR 62 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.96 1dfuP1 ILE 63 H -0.13 -0.01 0.17 -0.55 8.25 7.73 1dfuP1 ILE 63 HA -0.15 0.28 1.00 -0.75 4.18 4.56 1dfuP1 ILE 63 HB -0.23 -0.06 0.02 -0.04 1.89 1.58 1dfuP1 ILE 63 HG12 -0.45 0.05 -0.20 -0.04 1.49 0.85 1dfuP1 ILE 63 HG13 -0.42 -0.09 -0.36 -0.04 1.21 0.30 1dfuP1 ILE 63 HG23 -0.20 0.01 -0.36 -0.04 0.93 0.35 1dfuP1 ILE 63 HD13 -1.14 0.01 -0.22 -0.04 0.88 -0.52 1dfuP1 VAL 64 H -0.08 0.94 0.32 -0.55 8.24 8.87 1dfuP1 VAL 64 HA -0.05 0.27 0.83 -0.75 4.13 4.42 1dfuP1 VAL 64 HB -0.04 -0.06 0.13 -0.04 2.12 2.11 1dfuP1 VAL 64 HG13 -0.03 0.01 -0.26 -0.04 0.97 0.65 1dfuP1 VAL 64 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 1dfuP1 VAL 65 H -0.05 0.51 0.18 -0.55 8.24 8.32 1dfuP1 VAL 65 HA -0.04 0.44 0.83 -0.75 4.13 4.60 1dfuP1 VAL 65 HB -0.07 -0.04 -0.29 -0.04 2.12 1.68 1dfuP1 VAL 65 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 1dfuP1 VAL 65 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1dfuP1 ASP 66 H -0.03 0.12 0.16 -0.55 8.40 8.11 1dfuP1 ASP 66 HA -0.02 0.02 0.39 -0.75 4.63 4.27 1dfuP1 ASP 66 HB2 -0.02 -0.01 -0.03 -0.04 2.71 2.61 1dfuP1 ASP 66 HB3 -0.02 0.18 0.09 -0.04 2.70 2.90 1dfuP1 GLY 67 H -0.02 -0.01 0.34 -0.55 8.43 8.19 1dfuP1 GLY 67 HA2 -0.02 0.20 0.82 -0.51 4.01 4.50 1dfuP1 GLY 67 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.75 1dfuP1 LYS 68 H -0.02 0.14 0.28 -0.55 8.42 8.26 1dfuP1 LYS 68 HA -0.02 0.21 1.01 -0.75 4.32 4.77 1dfuP1 LYS 68 HB2 -0.02 0.01 0.15 -0.04 1.87 1.98 1dfuP1 LYS 68 HB3 -0.02 -0.08 0.01 -0.04 1.79 1.67 1dfuP1 LYS 68 HG2 -0.03 0.01 -0.39 -0.04 1.46 1.00 1dfuP1 LYS 68 HG3 -0.02 0.12 -0.07 -0.04 1.46 1.44 1dfuP1 LYS 68 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.63 1dfuP1 LYS 68 HD3 -0.02 -0.13 0.05 -0.04 1.68 1.54 1dfuP1 LYS 68 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1dfuP1 LYS 68 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 1dfuP1 GLU 69 H -0.03 0.14 0.19 -0.55 8.60 8.35 1dfuP1 GLU 69 HA -0.05 0.26 0.74 -0.75 4.29 4.49 1dfuP1 GLU 69 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 1dfuP1 GLU 69 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.83 1dfuP1 GLU 69 HG2 -0.03 -0.00 -0.12 -0.04 2.34 2.14 1dfuP1 GLU 69 HG3 -0.03 -0.00 -0.21 -0.04 2.34 2.05 1dfuP1 ILE 70 H -0.07 0.12 0.27 -0.55 8.25 8.01 1dfuP1 ILE 70 HA -0.04 0.30 1.16 -0.75 4.18 4.84 1dfuP1 ILE 70 HB -0.10 -0.06 0.06 -0.04 1.89 1.75 1dfuP1 ILE 70 HG12 -0.04 0.04 -0.12 -0.04 1.49 1.33 1dfuP1 ILE 70 HG13 -0.05 0.02 -0.36 -0.04 1.21 0.77 1dfuP1 ILE 70 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.65 1dfuP1 ILE 70 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.65 1dfuP1 LYS 71 H -0.08 -0.17 0.21 -0.55 8.42 7.83 1dfuP1 LYS 71 HA -0.06 0.29 0.56 -0.75 4.32 4.36 1dfuP1 LYS 71 HB2 -0.03 0.33 0.21 -0.04 1.87 2.34 1dfuP1 LYS 71 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 1dfuP1 LYS 71 HG2 -0.03 -0.09 -0.33 -0.04 1.46 0.96 1dfuP1 LYS 71 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.31 1dfuP1 LYS 71 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 1dfuP1 LYS 71 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 1dfuP1 LYS 71 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.78 1dfuP1 LYS 71 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 1dfuP1 VAL 72 H -0.08 0.60 0.32 -0.55 8.24 8.53 1dfuP1 VAL 72 HA -0.03 0.22 0.85 -0.75 4.13 4.42 1dfuP1 VAL 72 HB 0.02 0.02 -0.14 -0.04 2.12 1.98 1dfuP1 VAL 72 HG13 -0.11 -0.04 -0.52 -0.04 0.97 0.26 1dfuP1 VAL 72 HG23 -0.22 -0.02 -0.34 -0.04 0.95 0.32 1dfuP1 LYS 73 H 0.00 0.53 0.29 -0.55 8.42 8.69 1dfuP1 LYS 73 HA -0.08 0.24 0.84 -0.75 4.32 4.57 1dfuP1 LYS 73 HB2 -0.01 -0.04 -0.02 -0.04 1.87 1.76 1dfuP1 LYS 73 HB3 -0.03 0.15 -0.02 -0.04 1.79 1.84 1dfuP1 LYS 73 HG2 -0.03 0.12 -0.13 -0.04 1.46 1.37 1dfuP1 LYS 73 HG3 -0.02 -0.12 -0.38 -0.04 1.46 0.89 1dfuP1 LYS 73 HD2 -0.01 -0.09 -0.10 -0.04 1.69 1.46 1dfuP1 LYS 73 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.53 1dfuP1 LYS 73 HE2 -0.00 0.06 -0.09 -0.04 2.99 2.91 1dfuP1 LYS 73 HE3 -0.01 0.12 -0.21 -0.04 2.99 2.86 1dfuP1 ALA 74 H -0.16 0.30 0.13 -0.55 8.40 8.12 1dfuP1 ALA 74 HA -0.23 0.04 0.63 -0.75 4.34 4.02 1dfuP1 ALA 74 HB3 -0.14 0.02 0.09 -0.04 1.41 1.34 1dfuP1 GLN 75 H -0.17 0.60 0.44 -0.55 8.47 8.80 1dfuP1 GLN 75 HA 0.01 0.21 0.85 -0.75 4.36 4.68 1dfuP1 GLN 75 HB2 -0.04 -0.01 -0.07 -0.04 2.15 2.00 1dfuP1 GLN 75 HB3 -0.09 -0.04 -0.16 -0.04 2.02 1.69 1dfuP1 GLN 75 HG2 0.20 -0.05 -0.10 -0.04 2.40 2.41 1dfuP1 GLN 75 HG3 0.11 -0.03 -0.20 -0.04 2.39 2.24 1dfuP1 GLN 75 HE21 0.06 0.00 0.03 -0.04 6.97 7.01 1dfuP1 GLN 75 HE22 0.09 -0.04 -0.00 -0.04 7.69 7.70 1dfuP1 ASP 76 H -0.08 0.32 0.30 -0.55 8.40 8.40 1dfuP1 ASP 76 HA 0.02 0.14 0.46 -0.75 4.63 4.49 1dfuP1 ASP 76 HB2 0.06 0.20 -0.19 -0.04 2.71 2.74 1dfuP1 ASP 76 HB3 0.06 -0.14 -0.08 -0.04 2.70 2.50 1dfuP1 VAL 77 H 0.00 0.31 0.17 -0.55 8.24 8.17 1dfuP1 VAL 77 HA 0.01 0.21 0.97 -0.75 4.13 4.57 1dfuP1 VAL 77 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 1dfuP1 VAL 77 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 1dfuP1 VAL 77 HG23 0.22 -0.01 -0.20 -0.04 0.95 0.92 1dfuP1 GLN 78 H 0.04 0.70 0.31 -0.55 8.47 8.97 1dfuP1 GLN 78 HA 0.00 0.18 0.91 -0.75 4.36 4.70 1dfuP1 GLN 78 HB2 0.10 -0.10 0.14 -0.04 2.15 2.25 1dfuP1 GLN 78 HB3 0.02 0.07 -0.01 -0.04 2.02 2.05 1dfuP1 GLN 78 HG2 0.03 0.07 -0.09 -0.04 2.40 2.38 1dfuP1 GLN 78 HG3 0.13 -0.05 -0.22 -0.04 2.39 2.20 1dfuP1 GLN 78 HE21 -0.06 -0.01 -0.09 -0.04 6.97 6.77 1dfuP1 GLN 78 HE22 0.03 0.01 -0.11 -0.04 7.69 7.57 1dfuP1 ARG 79 H -0.03 0.22 0.15 -0.55 8.46 8.25 1dfuP1 ARG 79 HA -0.04 0.09 1.05 -0.75 4.34 4.69 1dfuP1 ARG 79 HB2 -0.03 0.00 0.05 -0.04 1.90 1.88 1dfuP1 ARG 79 HB3 -0.02 0.12 0.10 -0.04 1.80 1.96 1dfuP1 ARG 79 HG2 -0.05 0.01 -0.11 -0.04 1.67 1.47 1dfuP1 ARG 79 HG3 -0.04 -0.10 -0.30 -0.04 1.67 1.19 1dfuP1 ARG 79 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.07 1dfuP1 ARG 79 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.11 1dfuP1 HIS 80 H 0.04 0.58 0.28 -0.55 8.41 8.76 1dfuP1 HIS 80 HA -0.11 0.04 0.39 -0.75 4.63 4.20 1dfuP1 HIS 80 HB2 -0.13 0.03 0.07 -0.04 3.26 3.19 1dfuP1 HIS 80 HB3 -0.14 0.24 0.24 -0.04 3.20 3.49 1dfuP1 HIS 80 HD2 -0.16 0.04 -0.02 -0.04 6.97 6.79 1dfuP1 HIS 80 HE1 -1.42 0.04 -0.05 -0.04 7.75 6.27 1dfuP1 PRO 81 HA -0.08 0.11 0.44 -0.51 4.44 4.40 1dfuP1 PRO 81 HB2 -0.18 -0.03 0.08 -0.04 2.28 2.11 1dfuP1 PRO 81 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1dfuP1 PRO 81 HG2 -0.29 0.01 0.09 -0.04 2.03 1.80 1dfuP1 PRO 81 HG3 -0.19 0.07 0.12 -0.04 2.03 1.99 1dfuP1 PRO 81 HD2 -1.66 0.04 0.20 -0.04 3.68 2.22 1dfuP1 PRO 81 HD3 -0.49 0.14 0.23 -0.04 3.65 3.49 1dfuP1 TYR 82 H -0.15 -0.00 -0.18 -0.55 8.29 7.41 1dfuP1 TYR 82 HA 0.06 0.25 0.74 -0.75 4.56 4.86 1dfuP1 TYR 82 HB2 0.05 0.01 0.16 -0.04 3.06 3.23 1dfuP1 TYR 82 HB3 0.04 0.04 -0.16 -0.04 2.98 2.86 1dfuP1 TYR 82 HD2 0.04 0.01 -0.14 -0.04 7.15 7.02 1dfuP1 TYR 82 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.80 1dfuP1 LYS 83 H 0.19 0.16 -0.11 -0.55 8.42 8.10 1dfuP1 LYS 83 HA 0.02 0.27 0.86 -0.75 4.32 4.71 1dfuP1 LYS 83 HB2 -0.84 -0.09 -0.01 -0.04 1.87 0.89 1dfuP1 LYS 83 HB3 -0.27 0.07 -0.05 -0.04 1.79 1.49 1dfuP1 LYS 83 HG2 -0.02 0.12 -0.07 -0.04 1.46 1.45 1dfuP1 LYS 83 HG3 -0.48 -0.13 -0.35 -0.04 1.46 0.46 1dfuP1 LYS 83 HD2 -0.90 -0.03 -0.06 -0.04 1.69 0.65 1dfuP1 LYS 83 HD3 -0.29 0.04 -0.05 -0.04 1.68 1.33 1dfuP1 LYS 83 HE2 0.09 0.03 -0.04 -0.04 2.99 3.03 1dfuP1 LYS 83 HE3 0.12 -0.03 -0.06 -0.04 2.99 2.98 1dfuP1 PRO 84 HA 0.00 0.12 0.46 -0.51 4.44 4.52 1dfuP1 PRO 84 HB2 0.00 -0.00 0.21 -0.04 2.28 2.45 1dfuP1 PRO 84 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1dfuP1 PRO 84 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1dfuP1 PRO 84 HG3 0.01 0.06 -0.02 -0.04 2.03 2.05 1dfuP1 PRO 84 HD2 -0.03 0.09 0.14 -0.04 3.68 3.84 1dfuP1 PRO 84 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 1dfuP1 LYS 85 H -0.01 0.61 0.14 -0.55 8.42 8.60 1dfuP1 LYS 85 HA 0.18 0.16 0.76 -0.75 4.32 4.67 1dfuP1 LYS 85 HB2 -0.15 -0.06 -0.13 -0.04 1.87 1.48 1dfuP1 LYS 85 HB3 -0.26 0.08 -0.02 -0.04 1.79 1.55 1dfuP1 LYS 85 HG2 -0.24 0.08 -0.11 -0.04 1.46 1.15 1dfuP1 LYS 85 HG3 -0.16 -0.11 -0.66 -0.04 1.46 0.48 1dfuP1 LYS 85 HD2 -0.23 -0.00 -0.09 -0.04 1.69 1.32 1dfuP1 LYS 85 HD3 -0.33 -0.05 -0.11 -0.04 1.68 1.15 1dfuP1 LYS 85 HE2 -0.25 0.05 -0.01 -0.04 2.99 2.74 1dfuP1 LYS 85 HE3 -0.44 0.04 -0.03 -0.04 2.99 2.52 1dfuP1 LEU 86 H 0.51 0.16 0.10 -0.55 8.37 8.59 1dfuP1 LEU 86 HA -0.15 0.12 0.80 -0.75 4.35 4.36 1dfuP1 LEU 86 HB2 -0.91 -0.02 0.03 -0.04 1.64 0.71 1dfuP1 LEU 86 HB3 -0.71 0.03 -0.08 -0.04 1.64 0.84 1dfuP1 LEU 86 HG -0.27 -0.04 -0.09 -0.04 1.64 1.20 1dfuP1 LEU 86 HD13 -0.31 0.01 -0.17 -0.04 0.93 0.42 1dfuP1 LEU 86 HD23 -0.13 0.03 -0.14 -0.04 0.89 0.60 1dfuP1 GLN 87 H -0.09 0.69 0.42 -0.55 8.47 8.93 1dfuP1 GLN 87 HA 0.01 0.12 0.73 -0.75 4.36 4.47 1dfuP1 GLN 87 HB2 -0.00 -0.06 -0.20 -0.04 2.15 1.85 1dfuP1 GLN 87 HB3 0.01 0.06 -0.13 -0.04 2.02 1.93 1dfuP1 GLN 87 HG2 0.06 -0.02 -0.21 -0.04 2.40 2.19 1dfuP1 GLN 87 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.38 1dfuP1 GLN 87 HE21 -0.10 -0.01 -0.04 -0.04 6.97 6.78 1dfuP1 GLN 87 HE22 -0.03 -0.00 -0.05 -0.04 7.69 7.57 1dfuP1 HIS 88 H 0.03 0.36 0.30 -0.55 8.41 8.56 1dfuP1 HIS 88 HA 0.33 0.45 0.63 -0.75 4.63 5.29 1dfuP1 HIS 88 HB2 0.10 0.13 -0.24 -0.04 3.26 3.21 1dfuP1 HIS 88 HB3 0.05 -0.12 -0.11 -0.04 3.20 2.98 1dfuP1 HIS 88 HD2 0.06 -0.06 -0.33 -0.04 6.97 6.59 1dfuP1 HIS 88 HE1 0.09 -0.03 -0.26 -0.04 7.75 7.52 1dfuP1 ILE 89 H -0.53 0.34 0.30 -0.55 8.25 7.82 1dfuP1 ILE 89 HA -0.14 0.22 0.97 -0.75 4.18 4.48 1dfuP1 ILE 89 HB -0.07 -0.06 0.01 -0.04 1.89 1.73 1dfuP1 ILE 89 HG12 -0.01 0.06 0.08 -0.04 1.49 1.57 1dfuP1 ILE 89 HG13 0.15 -0.09 -0.53 -0.04 1.21 0.70 1dfuP1 ILE 89 HG23 -0.90 0.02 -0.15 -0.04 0.93 -0.13 1dfuP1 ILE 89 HD13 0.23 -0.00 -0.14 -0.04 0.88 0.93 1dfuP1 ASP 90 H -0.19 0.62 0.30 -0.55 8.40 8.58 1dfuP1 ASP 90 HA -0.12 0.13 0.93 -0.75 4.63 4.82 1dfuP1 ASP 90 HB2 -0.01 -0.08 0.09 -0.04 2.71 2.67 1dfuP1 ASP 90 HB3 -0.07 0.06 -0.09 -0.04 2.70 2.56 1dfuP1 PHE 91 H -0.18 0.79 0.42 -0.55 8.34 8.82 1dfuP1 PHE 91 HA -0.17 0.21 1.05 -0.75 4.62 4.96 1dfuP1 PHE 91 HB2 -0.16 0.01 0.10 -0.04 3.15 3.06 1dfuP1 PHE 91 HB3 -0.15 -0.01 -0.11 -0.04 3.06 2.76 1dfuP1 PHE 91 HD2 -0.14 0.04 -0.28 -0.04 7.28 6.86 1dfuP1 PHE 91 HE2 -0.12 0.01 -0.19 -0.04 7.38 7.04 1dfuP1 PHE 91 HZ 0.13 -0.00 -0.17 -0.04 7.32 7.23 1dfuP1 VAL 92 H -0.05 0.63 0.30 -0.55 8.24 8.56 1dfuP1 VAL 92 HA -0.23 0.29 1.12 -0.75 4.13 4.55 1dfuP1 VAL 92 HB -0.06 -0.08 -0.02 -0.04 2.12 1.93 1dfuP1 VAL 92 HG13 -0.00 0.04 -0.03 -0.04 0.97 0.94 1dfuP1 VAL 92 HG23 0.09 0.04 0.02 -0.04 0.95 1.05 1dfuP1 ARG 93 H -0.01 0.57 0.31 -0.55 8.46 8.78 1dfuP1 ARG 93 HA -0.02 0.13 0.51 -0.75 4.34 4.20 1dfuP1 ARG 93 HB2 0.02 -0.12 -0.04 -0.04 1.90 1.72 1dfuP1 ARG 93 HB3 -0.00 0.09 -0.00 -0.04 1.80 1.85 1dfuP1 ARG 93 HG2 -0.02 -0.00 -0.07 -0.04 1.67 1.54 1dfuP1 ARG 93 HG3 0.01 0.03 -0.15 -0.04 1.67 1.52 1dfuP1 ARG 93 HD2 0.03 0.23 -0.11 -0.04 3.22 3.33 1dfuP1 ARG 93 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1dfuP1 ALA 94 H -0.02 0.71 0.21 -0.55 8.40 8.76 1dfuP1 ALA 94 HA 0.00 0.21 0.73 -0.75 4.34 4.53 1dfuP1 ALA 94 HB3 -0.01 0.01 -0.15 -0.04 1.41 1.21