============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 9 1.000 -1.927 -90.405 256.401 -99.200 -91.000 HIS 11 0.900 3.426 -97.001 265.248 -99.200 -91.000 PHE 45 1.000 1.802 -94.950 247.640 -99.200 -91.000 PHE 52 1.000 17.651 -91.436 229.862 -99.200 -91.000 HIS 54 0.900 19.967 -95.806 235.932 -99.200 -91.000 HIS 60 0.900 9.697-101.912 246.733 -99.200 -91.000 PHE 61 1.000 9.034 -93.836 249.331 -99.200 -91.000 HIS 66 0.900 -0.770 -98.433 262.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huyJ1 LYS 3 HA 0.00 -0.05 0.20 -0.75 4.32 3.72 3huyJ1 LYS 3 HB2 -0.00 -0.09 -0.03 -0.04 1.87 1.71 3huyJ1 LYS 3 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 3huyJ1 LYS 3 HG2 0.00 -0.03 0.09 -0.04 1.46 1.47 3huyJ1 LYS 3 HG3 0.00 0.18 0.14 -0.04 1.46 1.74 3huyJ1 LYS 3 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.65 3huyJ1 LYS 3 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 3huyJ1 LYS 3 HE2 -0.00 -0.07 0.05 -0.04 2.99 2.94 3huyJ1 LYS 3 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 3huyJ1 ILE 4 H 0.00 0.27 0.09 -0.55 8.25 8.05 3huyJ1 ILE 4 HA 0.00 0.23 0.85 -0.75 4.18 4.51 3huyJ1 ILE 4 HB -0.00 -0.12 -0.01 -0.04 1.89 1.72 3huyJ1 ILE 4 HG12 -0.00 0.15 -0.06 -0.04 1.49 1.54 3huyJ1 ILE 4 HG13 -0.00 -0.06 -0.16 -0.04 1.21 0.95 3huyJ1 ILE 4 HG23 -0.00 0.16 0.03 -0.04 0.93 1.08 3huyJ1 ILE 4 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78 3huyJ1 ARG 5 H 0.00 0.06 0.01 -0.55 8.46 7.98 3huyJ1 ARG 5 HA 0.00 0.21 1.09 -0.75 4.34 4.88 3huyJ1 ARG 5 HB2 0.00 0.04 0.02 -0.04 1.90 1.91 3huyJ1 ARG 5 HB3 0.00 0.08 -0.07 -0.04 1.80 1.77 3huyJ1 ARG 5 HG2 0.00 -0.06 0.04 -0.04 1.67 1.61 3huyJ1 ARG 5 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 3huyJ1 ARG 5 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 3huyJ1 ARG 5 HD3 0.00 0.02 -0.14 -0.04 3.22 3.06 3huyJ1 ILE 6 H 0.00 0.80 0.35 -0.55 8.25 8.85 3huyJ1 ILE 6 HA -0.00 0.14 0.97 -0.75 4.18 4.54 3huyJ1 ILE 6 HB -0.00 0.02 -0.11 -0.04 1.89 1.75 3huyJ1 ILE 6 HG12 0.00 0.02 -0.05 -0.04 1.49 1.42 3huyJ1 ILE 6 HG13 0.00 -0.06 0.18 -0.04 1.21 1.29 3huyJ1 ILE 6 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.67 3huyJ1 ILE 6 HD13 0.00 -0.02 -0.23 -0.04 0.88 0.59 3huyJ1 LYS 7 H 0.00 0.13 0.14 -0.55 8.42 8.14 3huyJ1 LYS 7 HA 0.01 0.23 0.96 -0.75 4.32 4.77 3huyJ1 LYS 7 HB2 0.00 -0.06 0.25 -0.04 1.87 2.03 3huyJ1 LYS 7 HB3 0.00 0.05 -0.02 -0.04 1.79 1.79 3huyJ1 LYS 7 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 3huyJ1 LYS 7 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 3huyJ1 LYS 7 HD2 0.01 0.02 0.09 -0.04 1.69 1.77 3huyJ1 LYS 7 HD3 0.01 0.13 0.23 -0.04 1.68 2.01 3huyJ1 LYS 7 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3huyJ1 LYS 7 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 3huyJ1 LEU 8 H 0.01 0.77 0.31 -0.55 8.37 8.91 3huyJ1 LEU 8 HA 0.00 0.09 0.93 -0.75 4.35 4.62 3huyJ1 LEU 8 HB2 0.02 -0.02 -0.11 -0.04 1.64 1.48 3huyJ1 LEU 8 HB3 0.02 0.04 -0.15 -0.04 1.64 1.50 3huyJ1 LEU 8 HG 0.00 -0.04 -0.40 -0.04 1.64 1.17 3huyJ1 LEU 8 HD13 0.00 0.09 -0.20 -0.04 0.93 0.78 3huyJ1 LEU 8 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 3huyJ1 ARG 9 H 0.00 0.06 0.07 -0.55 8.46 8.05 3huyJ1 ARG 9 HA 0.06 0.41 0.64 -0.75 4.34 4.69 3huyJ1 ARG 9 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.96 3huyJ1 ARG 9 HB3 0.01 -0.24 0.29 -0.04 1.80 1.82 3huyJ1 ARG 9 HG2 0.03 0.17 0.20 -0.04 1.67 2.02 3huyJ1 ARG 9 HG3 0.01 -0.07 -0.52 -0.04 1.67 1.06 3huyJ1 ARG 9 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 3huyJ1 ARG 9 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 3huyJ1 GLY 10 H -0.02 0.11 0.15 -0.55 8.43 8.13 3huyJ1 GLY 10 HA2 -0.23 -0.04 0.49 -0.51 4.01 3.71 3huyJ1 GLY 10 HA3 -0.06 0.16 0.85 -0.51 4.01 4.45 3huyJ1 PHE 11 H -0.41 0.12 0.17 -0.55 8.34 7.66 3huyJ1 PHE 11 HA 0.07 0.04 0.35 -0.75 4.62 4.33 3huyJ1 PHE 11 HB2 0.03 -0.09 0.20 -0.04 3.15 3.25 3huyJ1 PHE 11 HB3 0.04 0.02 0.02 -0.04 3.06 3.09 3huyJ1 PHE 11 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 3huyJ1 PHE 11 HE2 0.00 0.02 0.02 -0.04 7.38 7.38 3huyJ1 PHE 11 HZ 0.00 0.02 0.02 -0.04 7.32 7.32 3huyJ1 ASP 12 H 0.20 0.03 -0.01 -0.55 8.40 8.07 3huyJ1 ASP 12 HA 0.17 0.04 0.37 -0.75 4.63 4.46 3huyJ1 ASP 12 HB2 0.08 0.08 0.10 -0.04 2.71 2.93 3huyJ1 ASP 12 HB3 0.04 0.03 -0.02 -0.04 2.70 2.71 3huyJ1 HIS 13 H 0.12 0.10 0.20 -0.55 8.41 8.28 3huyJ1 HIS 13 HA -0.15 0.34 0.88 -0.75 4.63 4.94 3huyJ1 HIS 13 HB2 -0.62 0.06 0.14 -0.04 3.26 2.80 3huyJ1 HIS 13 HB3 -0.67 0.14 0.05 -0.04 3.20 2.69 3huyJ1 HIS 13 HD2 -0.13 0.02 -0.02 -0.04 6.97 6.79 3huyJ1 HIS 13 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 3huyJ1 LYS 14 H -0.22 0.05 0.03 -0.55 8.42 7.73 3huyJ1 LYS 14 HA -0.29 0.24 0.74 -0.75 4.32 4.25 3huyJ1 LYS 14 HB2 -0.17 -0.04 0.10 -0.04 1.87 1.72 3huyJ1 LYS 14 HB3 -0.13 0.06 -0.01 -0.04 1.79 1.67 3huyJ1 LYS 14 HG2 -0.25 0.06 0.05 -0.04 1.46 1.28 3huyJ1 LYS 14 HG3 -0.43 -0.02 -0.01 -0.04 1.46 0.95 3huyJ1 LYS 14 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.57 3huyJ1 LYS 14 HD3 -0.08 0.02 0.00 -0.04 1.68 1.58 3huyJ1 LYS 14 HE2 -0.07 0.02 0.01 -0.04 2.99 2.90 3huyJ1 LYS 14 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 3huyJ1 THR 15 H -0.07 0.08 -0.20 -0.55 8.28 7.54 3huyJ1 THR 15 HA -0.04 0.19 0.74 -0.75 4.39 4.52 3huyJ1 THR 15 HB -0.02 0.03 0.04 -0.04 4.32 4.33 3huyJ1 THR 15 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 3huyJ1 LEU 16 H -0.06 0.03 -0.72 -0.55 8.37 7.07 3huyJ1 LEU 16 HA -0.01 0.21 0.62 -0.75 4.35 4.42 3huyJ1 LEU 16 HB2 0.01 0.25 -0.05 -0.04 1.64 1.80 3huyJ1 LEU 16 HB3 -0.03 -0.00 -0.07 -0.04 1.64 1.50 3huyJ1 LEU 16 HG 0.08 0.09 -0.21 -0.04 1.64 1.56 3huyJ1 LEU 16 HD13 0.03 0.05 -0.15 -0.04 0.93 0.82 3huyJ1 LEU 16 HD23 0.02 0.03 -0.17 -0.04 0.89 0.73 3huyJ1 ASP 17 H -0.05 -0.01 -0.32 -0.55 8.40 7.47 3huyJ1 ASP 17 HA -0.01 0.20 0.59 -0.75 4.63 4.65 3huyJ1 ASP 17 HB2 -0.04 0.13 0.07 -0.04 2.71 2.83 3huyJ1 ASP 17 HB3 -0.04 0.05 0.00 -0.04 2.70 2.67 3huyJ1 ALA 18 H -0.04 0.02 -0.30 -0.55 8.40 7.54 3huyJ1 ALA 18 HA -0.02 0.10 0.35 -0.75 4.34 4.01 3huyJ1 ALA 18 HB3 -0.02 0.06 0.04 -0.04 1.41 1.44 3huyJ1 SER 19 H -0.02 0.23 -0.38 -0.55 8.46 7.75 3huyJ1 SER 19 HA -0.01 0.10 0.30 -0.75 4.49 4.12 3huyJ1 SER 19 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 3huyJ1 SER 19 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 3huyJ1 ALA 20 H -0.01 0.09 -1.87 -0.55 8.40 6.06 3huyJ1 ALA 20 HA -0.00 0.21 0.75 -0.75 4.34 4.54 3huyJ1 ALA 20 HB3 -0.00 0.11 0.11 -0.04 1.41 1.59 3huyJ1 GLN 21 H -0.01 0.55 0.19 -0.55 8.47 8.66 3huyJ1 GLN 21 HA -0.00 0.05 0.34 -0.75 4.36 3.99 3huyJ1 GLN 21 HB2 -0.00 -0.03 0.14 -0.04 2.15 2.22 3huyJ1 GLN 21 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 3huyJ1 GLN 21 HG2 -0.00 0.03 0.07 -0.04 2.40 2.45 3huyJ1 GLN 21 HG3 -0.00 -0.01 0.08 -0.04 2.39 2.42 3huyJ1 GLN 21 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 3huyJ1 GLN 21 HE22 -0.00 0.00 0.03 -0.04 7.69 7.67 3huyJ1 LYS 22 H -0.01 0.26 -0.53 -0.55 8.42 7.59 3huyJ1 LYS 22 HA -0.01 0.10 0.59 -0.75 4.32 4.25 3huyJ1 LYS 22 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 3huyJ1 LYS 22 HB3 -0.01 0.09 0.03 -0.04 1.79 1.86 3huyJ1 LYS 22 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.37 3huyJ1 LYS 22 HG3 -0.01 -0.02 -0.06 -0.04 1.46 1.34 3huyJ1 LYS 22 HD2 -0.01 -0.05 -0.42 -0.04 1.69 1.17 3huyJ1 LYS 22 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 3huyJ1 LYS 22 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 3huyJ1 LYS 22 HE3 -0.01 0.02 -0.20 -0.04 2.99 2.77 3huyJ1 ILE 23 H -0.01 0.22 -0.33 -0.55 8.25 7.58 3huyJ1 ILE 23 HA -0.00 0.08 0.42 -0.75 4.18 3.92 3huyJ1 ILE 23 HB -0.00 0.15 -0.07 -0.04 1.89 1.92 3huyJ1 ILE 23 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.37 3huyJ1 ILE 23 HG13 -0.01 -0.10 -0.10 -0.04 1.21 0.97 3huyJ1 ILE 23 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3huyJ1 ILE 23 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 3huyJ1 VAL 24 H -0.00 0.42 -0.47 -0.55 8.24 7.64 3huyJ1 VAL 24 HA -0.00 0.07 0.46 -0.75 4.13 3.90 3huyJ1 VAL 24 HB -0.00 0.02 0.06 -0.04 2.12 2.15 3huyJ1 VAL 24 HG13 0.00 -0.04 -0.07 -0.04 0.97 0.82 3huyJ1 VAL 24 HG23 0.00 0.10 -0.15 -0.04 0.95 0.85 3huyJ1 GLU 25 H -0.00 0.30 -0.77 -0.55 8.60 7.58 3huyJ1 GLU 25 HA -0.00 0.09 0.59 -0.75 4.29 4.21 3huyJ1 GLU 25 HB2 -0.00 0.15 0.03 -0.04 2.09 2.22 3huyJ1 GLU 25 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 3huyJ1 GLU 25 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 3huyJ1 GLU 25 HG3 -0.00 0.19 -0.51 -0.04 2.34 1.97 3huyJ1 ALA 26 H -0.00 0.42 0.03 -0.55 8.40 8.30 3huyJ1 ALA 26 HA -0.00 0.04 0.59 -0.75 4.34 4.22 3huyJ1 ALA 26 HB3 -0.00 0.04 0.19 -0.04 1.41 1.60 3huyJ1 ALA 27 H -0.00 0.10 -0.33 -0.55 8.40 7.62 3huyJ1 ALA 27 HA -0.00 0.07 0.41 -0.75 4.34 4.06 3huyJ1 ALA 27 HB3 -0.00 0.07 -0.14 -0.04 1.41 1.30 3huyJ1 ARG 28 H -0.00 0.15 0.02 -0.55 8.46 8.08 3huyJ1 ARG 28 HA -0.00 0.03 0.32 -0.75 4.34 3.93 3huyJ1 ARG 28 HB2 -0.00 0.06 0.13 -0.04 1.90 2.05 3huyJ1 ARG 28 HB3 -0.00 0.09 0.07 -0.04 1.80 1.91 3huyJ1 ARG 28 HG2 0.00 -0.15 0.03 -0.04 1.67 1.51 3huyJ1 ARG 28 HG3 -0.00 -0.07 -0.16 -0.04 1.67 1.39 3huyJ1 ARG 28 HD2 -0.00 0.07 0.00 -0.04 3.22 3.25 3huyJ1 ARG 28 HD3 0.00 -0.01 0.05 -0.04 3.22 3.22 3huyJ1 ARG 29 H -0.00 0.06 0.06 -0.55 8.46 8.03 3huyJ1 ARG 29 HA -0.00 0.19 0.51 -0.75 4.34 4.28 3huyJ1 ARG 29 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 3huyJ1 ARG 29 HB3 -0.00 -0.04 0.14 -0.04 1.80 1.85 3huyJ1 ARG 29 HG2 -0.00 0.05 -0.40 -0.04 1.67 1.28 3huyJ1 ARG 29 HG3 -0.00 0.00 -0.02 -0.04 1.67 1.61 3huyJ1 ARG 29 HD2 -0.00 0.00 -0.08 -0.04 3.22 3.10 3huyJ1 ARG 29 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.15 3huyJ1 SER 30 H -0.00 -0.09 -0.34 -0.55 8.46 7.47 3huyJ1 SER 30 HA -0.00 0.07 0.26 -0.75 4.49 4.06 3huyJ1 SER 30 HB2 -0.00 -0.08 -0.40 -0.04 3.95 3.43 3huyJ1 SER 30 HB3 -0.00 0.03 -0.14 -0.04 3.93 3.77 3huyJ1 GLY 31 H -0.00 0.25 -0.47 -0.55 8.43 7.66 3huyJ1 GLY 31 HA2 -0.00 0.02 0.84 -0.51 4.01 4.36 3huyJ1 GLY 31 HA3 -0.00 0.22 0.48 -0.51 4.01 4.20 3huyJ1 ALA 32 H -0.00 -0.07 0.24 -0.55 8.40 8.02 3huyJ1 ALA 32 HA -0.00 0.29 1.03 -0.75 4.34 4.91 3huyJ1 ALA 32 HB3 0.00 -0.05 0.14 -0.04 1.41 1.46 3huyJ1 GLN 33 H 0.00 0.03 0.33 -0.55 8.47 8.28 3huyJ1 GLN 33 HA 0.00 0.16 0.76 -0.75 4.36 4.52 3huyJ1 GLN 33 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 3huyJ1 GLN 33 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 3huyJ1 GLN 33 HG2 0.00 0.01 -0.02 -0.04 2.40 2.35 3huyJ1 GLN 33 HG3 0.00 0.30 -0.91 -0.04 2.39 1.74 3huyJ1 GLN 33 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3huyJ1 GLN 33 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 3huyJ1 VAL 34 H 0.00 0.25 0.15 -0.55 8.24 8.09 3huyJ1 VAL 34 HA 0.00 0.50 1.04 -0.75 4.13 4.92 3huyJ1 VAL 34 HB 0.00 -0.05 -0.05 -0.04 2.12 1.98 3huyJ1 VAL 34 HG13 0.00 -0.01 -0.61 -0.04 0.97 0.31 3huyJ1 VAL 34 HG23 0.00 -0.03 -0.40 -0.04 0.95 0.48 3huyJ1 SER 35 H 0.00 0.46 0.19 -0.55 8.46 8.57 3huyJ1 SER 35 HA 0.00 0.05 0.67 -0.75 4.49 4.46 3huyJ1 SER 35 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 3huyJ1 SER 35 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 3huyJ1 GLY 36 H 0.00 0.29 0.21 -0.55 8.43 8.39 3huyJ1 GLY 36 HA2 0.00 0.04 0.45 -0.51 4.01 3.99 3huyJ1 GLY 36 HA3 0.00 0.02 0.40 -0.51 4.01 3.93 3huyJ1 PRO 37 HA 0.01 0.09 0.38 -0.51 4.44 4.40 3huyJ1 PRO 37 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.17 3huyJ1 PRO 37 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.91 3huyJ1 PRO 37 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 3huyJ1 PRO 37 HG3 0.00 0.07 -0.01 -0.04 2.03 2.05 3huyJ1 PRO 37 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 3huyJ1 PRO 37 HD3 0.00 0.07 0.24 -0.04 3.65 3.92 3huyJ1 ILE 38 H 0.01 -0.11 -0.32 -0.55 8.25 7.28 3huyJ1 ILE 38 HA 0.01 -0.05 0.36 -0.75 4.18 3.75 3huyJ1 ILE 38 HB 0.01 -0.01 -0.10 -0.04 1.89 1.75 3huyJ1 ILE 38 HG12 0.01 0.27 -0.14 -0.04 1.49 1.59 3huyJ1 ILE 38 HG13 0.01 0.24 -0.05 -0.04 1.21 1.37 3huyJ1 ILE 38 HG23 0.01 -0.05 0.02 -0.04 0.93 0.87 3huyJ1 ILE 38 HD13 0.01 -0.06 -0.11 -0.04 0.88 0.68 3huyJ1 PRO 39 HA 0.04 0.03 0.81 -0.51 4.44 4.82 3huyJ1 PRO 39 HB2 0.07 0.06 -0.06 -0.04 2.28 2.30 3huyJ1 PRO 39 HB3 0.04 0.06 0.02 -0.04 2.02 2.11 3huyJ1 PRO 39 HG2 0.03 0.00 0.05 -0.04 2.03 2.08 3huyJ1 PRO 39 HG3 0.03 -0.00 0.03 -0.04 2.03 2.05 3huyJ1 PRO 39 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 3huyJ1 PRO 39 HD3 0.02 0.07 0.08 -0.04 3.65 3.77 3huyJ1 LEU 40 H 0.04 0.10 0.04 -0.55 8.37 8.01 3huyJ1 LEU 40 HA 0.02 0.20 0.84 -0.75 4.35 4.66 3huyJ1 LEU 40 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 3huyJ1 LEU 40 HB3 0.02 0.03 -0.06 -0.04 1.64 1.58 3huyJ1 LEU 40 HG 0.02 -0.09 0.02 -0.04 1.64 1.55 3huyJ1 LEU 40 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 3huyJ1 LEU 40 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3huyJ1 PRO 41 HA 0.00 -0.07 0.35 -0.51 4.44 4.21 3huyJ1 PRO 41 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.22 3huyJ1 PRO 41 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 3huyJ1 PRO 41 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 3huyJ1 PRO 41 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 3huyJ1 PRO 41 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 3huyJ1 PRO 41 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 3huyJ1 THR 42 H -0.02 0.05 0.11 -0.55 8.28 7.87 3huyJ1 THR 42 HA -0.12 0.08 0.56 -0.75 4.39 4.16 3huyJ1 THR 42 HB -0.14 -0.10 0.15 -0.04 4.32 4.19 3huyJ1 THR 42 HG23 -0.61 0.06 -0.20 -0.04 1.22 0.43 3huyJ1 ARG 43 H -0.07 0.20 0.27 -0.55 8.46 8.31 3huyJ1 ARG 43 HA -0.04 0.00 0.46 -0.75 4.34 4.01 3huyJ1 ARG 43 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 3huyJ1 ARG 43 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 3huyJ1 ARG 43 HG2 -0.02 0.14 0.13 -0.04 1.67 1.88 3huyJ1 ARG 43 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.65 3huyJ1 ARG 43 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 3huyJ1 ARG 43 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 3huyJ1 VAL 44 H -0.04 0.16 0.21 -0.55 8.24 8.02 3huyJ1 VAL 44 HA -0.04 0.21 1.00 -0.75 4.13 4.54 3huyJ1 VAL 44 HB -0.04 -0.02 -0.02 -0.04 2.12 1.99 3huyJ1 VAL 44 HG13 -0.03 -0.04 -0.09 -0.04 0.97 0.77 3huyJ1 VAL 44 HG23 -0.06 0.04 -0.20 -0.04 0.95 0.70 3huyJ1 ARG 45 H -0.01 0.01 -0.09 -0.55 8.46 7.82 3huyJ1 ARG 45 HA -0.11 0.21 0.93 -0.75 4.34 4.62 3huyJ1 ARG 45 HB2 0.06 0.19 0.15 -0.04 1.90 2.25 3huyJ1 ARG 45 HB3 0.17 0.01 0.16 -0.04 1.80 2.09 3huyJ1 ARG 45 HG2 -0.02 0.04 -0.14 -0.04 1.67 1.50 3huyJ1 ARG 45 HG3 0.06 -0.02 -0.01 -0.04 1.67 1.66 3huyJ1 ARG 45 HD2 -0.37 0.01 -0.03 -0.04 3.22 2.79 3huyJ1 ARG 45 HD3 -0.20 0.03 0.10 -0.04 3.22 3.11 3huyJ1 ARG 46 H -0.11 0.15 -0.02 -0.55 8.46 7.93 3huyJ1 ARG 46 HA 0.07 -0.00 0.30 -0.75 4.34 3.95 3huyJ1 ARG 46 HB2 -0.08 0.02 0.04 -0.04 1.90 1.84 3huyJ1 ARG 46 HB3 -0.04 0.02 -0.19 -0.04 1.80 1.55 3huyJ1 ARG 46 HG2 -0.03 -0.04 -0.11 -0.04 1.67 1.46 3huyJ1 ARG 46 HG3 -0.05 -0.02 -0.06 -0.04 1.67 1.49 3huyJ1 ARG 46 HD2 -0.10 0.02 -0.09 -0.04 3.22 3.00 3huyJ1 ARG 46 HD3 -0.21 0.01 -0.10 -0.04 3.22 2.88 3huyJ1 PHE 47 H 0.32 0.20 -0.02 -0.55 8.34 8.30 3huyJ1 PHE 47 HA 0.08 0.13 0.86 -0.75 4.62 4.95 3huyJ1 PHE 47 HB2 0.16 0.13 0.24 -0.04 3.15 3.64 3huyJ1 PHE 47 HB3 0.15 0.03 0.03 -0.04 3.06 3.23 3huyJ1 PHE 47 HD2 -0.01 0.06 -0.01 -0.04 7.28 7.28 3huyJ1 PHE 47 HE2 -0.05 -0.04 -0.02 -0.04 7.38 7.24 3huyJ1 PHE 47 HZ -0.05 -0.05 -0.03 -0.04 7.32 7.16 3huyJ1 THR 48 H 0.15 0.18 0.12 -0.55 8.28 8.19 3huyJ1 THR 48 HA 0.21 0.18 0.92 -0.75 4.39 4.95 3huyJ1 THR 48 HB 0.09 0.02 -0.03 -0.04 4.32 4.36 3huyJ1 THR 48 HG23 -0.14 -0.00 -0.07 -0.04 1.22 0.97 3huyJ1 VAL 49 H -0.04 0.22 0.13 -0.55 8.24 8.00 3huyJ1 VAL 49 HA 0.03 0.00 0.41 -0.75 4.13 3.81 3huyJ1 VAL 49 HB 0.10 0.16 0.14 -0.04 2.12 2.48 3huyJ1 VAL 49 HG13 0.08 -0.02 -0.27 -0.04 0.97 0.72 3huyJ1 VAL 49 HG23 0.04 0.07 0.02 -0.04 0.95 1.04 3huyJ1 ILE 50 H 0.01 0.14 0.12 -0.55 8.25 7.97 3huyJ1 ILE 50 HA -0.02 0.04 0.55 -0.75 4.18 3.99 3huyJ1 ILE 50 HB 0.02 0.18 -0.02 -0.04 1.89 2.02 3huyJ1 ILE 50 HG12 -0.00 0.01 0.07 -0.04 1.49 1.53 3huyJ1 ILE 50 HG13 -0.01 0.04 -0.02 -0.04 1.21 1.18 3huyJ1 ILE 50 HG23 0.04 -0.12 0.00 -0.04 0.93 0.81 3huyJ1 ILE 50 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 3huyJ1 ARG 51 H 0.00 0.20 0.19 -0.55 8.46 8.30 3huyJ1 ARG 51 HA -0.03 0.18 0.65 -0.75 4.34 4.39 3huyJ1 ARG 51 HB2 -0.03 0.06 0.19 -0.04 1.90 2.08 3huyJ1 ARG 51 HB3 -0.04 -0.06 0.08 -0.04 1.80 1.74 3huyJ1 ARG 51 HG2 -0.08 -0.13 -0.16 -0.04 1.67 1.26 3huyJ1 ARG 51 HG3 -0.07 0.69 0.53 -0.04 1.67 2.78 3huyJ1 ARG 51 HD2 -0.06 -0.05 0.07 -0.04 3.22 3.14 3huyJ1 ARG 51 HD3 -0.06 -0.08 0.02 -0.04 3.22 3.06 3huyJ1 GLY 52 H 0.09 -0.02 -0.09 -0.55 8.43 7.87 3huyJ1 GLY 52 HA2 0.09 0.32 0.95 -0.51 4.01 4.85 3huyJ1 GLY 52 HA3 0.23 -0.06 0.19 -0.51 4.01 3.86 3huyJ1 PRO 53 HA 0.07 0.12 0.39 -0.51 4.44 4.51 3huyJ1 PRO 53 HB2 0.08 0.04 -0.00 -0.04 2.28 2.36 3huyJ1 PRO 53 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 3huyJ1 PRO 53 HG2 0.11 -0.05 0.07 -0.04 2.03 2.13 3huyJ1 PRO 53 HG3 0.06 0.07 0.07 -0.04 2.03 2.18 3huyJ1 PRO 53 HD2 0.12 0.06 0.22 -0.04 3.68 4.04 3huyJ1 PRO 53 HD3 0.06 0.22 0.17 -0.04 3.65 4.07 3huyJ1 PHE 54 H 0.21 -0.00 -0.27 -0.55 8.34 7.72 3huyJ1 PHE 54 HA -0.03 0.23 0.78 -0.75 4.62 4.84 3huyJ1 PHE 54 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 3huyJ1 PHE 54 HB3 -0.12 -0.17 0.16 -0.04 3.06 2.89 3huyJ1 PHE 54 HD2 -0.07 0.03 0.01 -0.04 7.28 7.20 3huyJ1 PHE 54 HE2 -0.04 0.00 -0.01 -0.04 7.38 7.29 3huyJ1 PHE 54 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.23 3huyJ1 LYS 55 H -0.19 0.14 -0.01 -0.55 8.42 7.81 3huyJ1 LYS 55 HA -0.19 0.07 0.48 -0.75 4.32 3.93 3huyJ1 LYS 55 HB2 -0.27 -0.05 -0.02 -0.04 1.87 1.49 3huyJ1 LYS 55 HB3 -0.44 0.20 -0.01 -0.04 1.79 1.50 3huyJ1 LYS 55 HG2 -0.45 -0.11 -0.00 -0.04 1.46 0.86 3huyJ1 LYS 55 HG3 -0.31 0.01 0.02 -0.04 1.46 1.14 3huyJ1 LYS 55 HD2 -1.10 -0.00 -0.06 -0.04 1.69 0.49 3huyJ1 LYS 55 HD3 -0.54 0.01 -0.06 -0.04 1.68 1.05 3huyJ1 LYS 55 HE2 -0.79 0.21 -0.23 -0.04 2.99 2.14 3huyJ1 LYS 55 HE3 -2.92 -0.19 -0.33 -0.04 2.99 -0.50 3huyJ1 HIS 56 H -0.03 0.18 -0.05 -0.55 8.41 7.96 3huyJ1 HIS 56 HA -0.01 0.16 0.55 -0.75 4.63 4.58 3huyJ1 HIS 56 HB2 -0.01 -0.09 0.11 -0.04 3.26 3.24 3huyJ1 HIS 56 HB3 -0.01 0.08 0.15 -0.04 3.20 3.38 3huyJ1 HIS 56 HD2 0.04 -0.11 -0.16 -0.04 6.97 6.70 3huyJ1 HIS 56 HE1 0.05 -0.00 0.02 -0.04 7.75 7.77 3huyJ1 LYS 57 H -0.01 0.18 0.02 -0.55 8.42 8.06 3huyJ1 LYS 57 HA -0.01 0.04 0.38 -0.75 4.32 3.98 3huyJ1 LYS 57 HB2 -0.02 0.02 0.15 -0.04 1.87 1.98 3huyJ1 LYS 57 HB3 -0.02 0.03 0.20 -0.04 1.79 1.97 3huyJ1 LYS 57 HG2 -0.05 -0.06 0.08 -0.04 1.46 1.39 3huyJ1 LYS 57 HG3 -0.04 0.05 0.06 -0.04 1.46 1.49 3huyJ1 LYS 57 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.57 3huyJ1 LYS 57 HD3 -0.04 0.05 0.02 -0.04 1.68 1.67 3huyJ1 LYS 57 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 3huyJ1 LYS 57 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 3huyJ1 ASP 58 H 0.03 1.75 0.40 -0.55 8.40 10.03 3huyJ1 ASP 58 HA -0.02 0.06 0.56 -0.75 4.63 4.48 3huyJ1 ASP 58 HB2 0.02 -0.05 -0.44 -0.04 2.71 2.20 3huyJ1 ASP 58 HB3 0.01 0.04 -0.14 -0.04 2.70 2.56 3huyJ1 SER 59 H -0.03 0.13 0.14 -0.55 8.46 8.15 3huyJ1 SER 59 HA -0.05 0.03 0.38 -0.75 4.49 4.10 3huyJ1 SER 59 HB2 -0.04 -0.07 -0.13 -0.04 3.95 3.67 3huyJ1 SER 59 HB3 -0.06 0.05 0.28 -0.04 3.93 4.16 3huyJ1 ARG 60 H -0.09 -0.08 -0.34 -0.55 8.46 7.39 3huyJ1 ARG 60 HA -0.07 -0.02 0.58 -0.75 4.34 4.08 3huyJ1 ARG 60 HB2 -0.20 -0.09 -0.01 -0.04 1.90 1.56 3huyJ1 ARG 60 HB3 -0.11 0.71 0.33 -0.04 1.80 2.69 3huyJ1 ARG 60 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 3huyJ1 ARG 60 HG3 -0.07 -0.11 -0.20 -0.04 1.67 1.26 3huyJ1 ARG 60 HD2 -0.11 -0.01 -0.16 -0.04 3.22 2.91 3huyJ1 ARG 60 HD3 -0.04 -0.05 -0.23 -0.04 3.22 2.85 3huyJ1 GLU 61 H -0.17 0.54 0.16 -0.55 8.60 8.59 3huyJ1 GLU 61 HA -0.18 0.01 0.57 -0.75 4.29 3.93 3huyJ1 GLU 61 HB2 -0.15 0.16 -0.28 -0.04 2.09 1.77 3huyJ1 GLU 61 HB3 -0.24 0.01 -0.06 -0.04 1.99 1.66 3huyJ1 GLU 61 HG2 -0.36 0.04 -0.23 -0.04 2.34 1.75 3huyJ1 GLU 61 HG3 -0.16 -0.01 0.01 -0.04 2.34 2.14 3huyJ1 HIS 62 H 0.15 0.19 0.18 -0.55 8.41 8.38 3huyJ1 HIS 62 HA -0.02 0.41 1.22 -0.75 4.63 5.48 3huyJ1 HIS 62 HB2 0.10 -0.05 -0.21 -0.04 3.26 3.06 3huyJ1 HIS 62 HB3 0.05 -0.17 0.06 -0.04 3.20 3.10 3huyJ1 HIS 62 HD2 -0.03 0.02 0.15 -0.04 6.97 7.07 3huyJ1 HIS 62 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 3huyJ1 PHE 63 H 0.83 0.62 0.34 -0.55 8.34 9.58 3huyJ1 PHE 63 HA 0.05 0.02 0.73 -0.75 4.62 4.67 3huyJ1 PHE 63 HB2 0.03 0.04 0.02 -0.04 3.15 3.20 3huyJ1 PHE 63 HB3 0.04 0.04 0.01 -0.04 3.06 3.12 3huyJ1 PHE 63 HD2 0.07 0.01 0.15 -0.04 7.28 7.46 3huyJ1 PHE 63 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 3huyJ1 PHE 63 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.21 3huyJ1 GLU 64 H 0.14 0.09 0.11 -0.55 8.60 8.40 3huyJ1 GLU 64 HA 0.14 0.12 0.27 -0.75 4.29 4.06 3huyJ1 GLU 64 HB2 0.02 -0.14 0.02 -0.04 2.09 1.95 3huyJ1 GLU 64 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 3huyJ1 GLU 64 HG2 0.07 -0.02 0.07 -0.04 2.34 2.41 3huyJ1 GLU 64 HG3 0.03 -0.02 -0.13 -0.04 2.34 2.18 3huyJ1 LEU 65 H 0.04 -0.07 -0.12 -0.55 8.37 7.68 3huyJ1 LEU 65 HA -0.10 0.12 0.55 -0.75 4.35 4.16 3huyJ1 LEU 65 HB2 0.01 0.13 0.05 -0.04 1.64 1.79 3huyJ1 LEU 65 HB3 0.20 0.06 0.23 -0.04 1.64 2.08 3huyJ1 LEU 65 HG -0.03 -0.10 0.06 -0.04 1.64 1.53 3huyJ1 LEU 65 HD13 -0.60 0.00 -0.02 -0.04 0.93 0.27 3huyJ1 LEU 65 HD23 0.05 0.00 0.03 -0.04 0.89 0.94 3huyJ1 ARG 66 H -0.00 0.15 -0.04 -0.55 8.46 8.02 3huyJ1 ARG 66 HA -0.05 0.17 0.63 -0.75 4.34 4.33 3huyJ1 ARG 66 HB2 0.05 -0.02 0.16 -0.04 1.90 2.04 3huyJ1 ARG 66 HB3 -0.17 0.12 0.03 -0.04 1.80 1.75 3huyJ1 ARG 66 HG2 -0.04 0.02 -0.01 -0.04 1.67 1.59 3huyJ1 ARG 66 HG3 -0.00 -0.13 0.01 -0.04 1.67 1.50 3huyJ1 ARG 66 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 3huyJ1 ARG 66 HD3 -0.03 0.07 -0.01 -0.04 3.22 3.21 3huyJ1 THR 67 H 0.02 0.31 0.20 -0.55 8.28 8.26 3huyJ1 THR 67 HA 0.29 -0.07 0.35 -0.75 4.39 4.20 3huyJ1 THR 67 HB 0.19 -0.02 0.07 -0.04 4.32 4.51 3huyJ1 THR 67 HG23 0.03 0.00 0.01 -0.04 1.22 1.22 3huyJ1 HIS 68 H 0.22 0.30 0.10 -0.55 8.41 8.50 3huyJ1 HIS 68 HA 0.05 0.13 0.98 -0.75 4.63 5.03 3huyJ1 HIS 68 HB2 0.10 0.34 0.09 -0.04 3.26 3.74 3huyJ1 HIS 68 HB3 0.07 0.06 -0.04 -0.04 3.20 3.24 3huyJ1 HIS 68 HD2 0.03 0.03 0.09 -0.04 6.97 7.08 3huyJ1 HIS 68 HE1 -0.14 -0.11 0.00 -0.04 7.75 7.46 3huyJ1 ASN 69 H 0.18 0.08 0.21 -0.55 8.53 8.45 3huyJ1 ASN 69 HA 0.06 0.34 1.13 -0.75 4.76 5.54 3huyJ1 ASN 69 HB2 0.04 0.20 0.05 -0.04 2.88 3.13 3huyJ1 ASN 69 HB3 0.04 -0.23 0.18 -0.04 2.79 2.74 3huyJ1 ASN 69 HD21 0.00 -0.08 -0.02 -0.04 7.03 6.88 3huyJ1 ASN 69 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.69 3huyJ1 ARG 70 H 0.04 0.18 0.34 -0.55 8.46 8.47 3huyJ1 ARG 70 HA 0.04 -0.08 0.64 -0.75 4.34 4.18 3huyJ1 ARG 70 HB2 0.05 0.31 0.40 -0.04 1.90 2.62 3huyJ1 ARG 70 HB3 0.03 -0.12 -0.12 -0.04 1.80 1.55 3huyJ1 ARG 70 HG2 0.02 -0.04 -0.07 -0.04 1.67 1.54 3huyJ1 ARG 70 HG3 0.02 0.25 0.04 -0.04 1.67 1.93 3huyJ1 ARG 70 HD2 0.01 0.17 -0.05 -0.04 3.22 3.30 3huyJ1 ARG 70 HD3 0.01 -0.14 -0.06 -0.04 3.22 2.99 3huyJ1 LEU 71 H 0.02 1.13 0.54 -0.55 8.37 9.51 3huyJ1 LEU 71 HA 0.01 0.14 0.90 -0.75 4.35 4.64 3huyJ1 LEU 71 HB2 0.01 -0.05 -0.09 -0.04 1.64 1.47 3huyJ1 LEU 71 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 3huyJ1 LEU 71 HG 0.01 0.03 -0.27 -0.04 1.64 1.37 3huyJ1 LEU 71 HD13 0.01 0.05 -0.04 -0.04 0.93 0.91 3huyJ1 LEU 71 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 3huyJ1 VAL 72 H 0.01 0.50 0.33 -0.55 8.24 8.53 3huyJ1 VAL 72 HA 0.01 0.42 0.65 -0.75 4.13 4.46 3huyJ1 VAL 72 HB 0.00 -0.09 -0.12 -0.04 2.12 1.87 3huyJ1 VAL 72 HG13 0.00 0.03 -0.40 -0.04 0.97 0.55 3huyJ1 VAL 72 HG23 0.01 0.04 -0.26 -0.04 0.95 0.69 3huyJ1 ASP 73 H 0.00 0.22 0.03 -0.55 8.40 8.10 3huyJ1 ASP 73 HA 0.00 0.18 1.16 -0.75 4.63 5.22 3huyJ1 ASP 73 HB2 0.00 -0.12 0.11 -0.04 2.71 2.66 3huyJ1 ASP 73 HB3 0.00 0.19 -0.00 -0.04 2.70 2.85 3huyJ1 ILE 74 H 0.00 0.42 0.21 -0.55 8.25 8.33 3huyJ1 ILE 74 HA 0.00 0.07 0.72 -0.75 4.18 4.22 3huyJ1 ILE 74 HB -0.00 -0.06 -0.06 -0.04 1.89 1.73 3huyJ1 ILE 74 HG12 0.00 0.19 0.07 -0.04 1.49 1.70 3huyJ1 ILE 74 HG13 -0.00 -0.08 -0.01 -0.04 1.21 1.08 3huyJ1 ILE 74 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.71 3huyJ1 ILE 74 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 3huyJ1 ILE 75 H 0.00 0.37 0.42 -0.55 8.25 8.50 3huyJ1 ILE 75 HA 0.00 0.44 1.07 -0.75 4.18 4.94 3huyJ1 ILE 75 HB 0.00 -0.00 0.10 -0.04 1.89 1.95 3huyJ1 ILE 75 HG12 0.00 -0.08 0.39 -0.04 1.49 1.77 3huyJ1 ILE 75 HG13 0.00 -0.00 0.04 -0.04 1.21 1.20 3huyJ1 ILE 75 HG23 0.00 0.06 -0.11 -0.04 0.93 0.84 3huyJ1 ILE 75 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 3huyJ1 ASN 76 H 0.00 -0.07 0.24 -0.55 8.53 8.16 3huyJ1 ASN 76 HA -0.00 0.34 1.00 -0.75 4.76 5.35 3huyJ1 ASN 76 HB2 -0.00 -0.29 0.25 -0.04 2.88 2.80 3huyJ1 ASN 76 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.77 3huyJ1 ASN 76 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.01 3huyJ1 ASN 76 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65 3huyJ1 PRO 77 HA -0.00 0.09 0.51 -0.51 4.44 4.53 3huyJ1 PRO 77 HB2 -0.00 0.01 0.15 -0.04 2.28 2.41 3huyJ1 PRO 77 HB3 -0.00 0.08 0.01 -0.04 2.02 2.07 3huyJ1 PRO 77 HG2 -0.00 -0.03 -0.03 -0.04 2.03 1.93 3huyJ1 PRO 77 HG3 -0.00 0.10 0.03 -0.04 2.03 2.12 3huyJ1 PRO 77 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 3huyJ1 PRO 77 HD3 -0.00 0.43 -0.01 -0.04 3.65 4.02 3huyJ1 ASN 78 H -0.00 0.14 -0.34 -0.55 8.53 7.79 3huyJ1 ASN 78 HA -0.00 0.13 0.31 -0.75 4.76 4.44 3huyJ1 ASN 78 HB2 -0.00 -0.06 0.17 -0.04 2.88 2.95 3huyJ1 ASN 78 HB3 -0.00 0.08 0.11 -0.04 2.79 2.94 3huyJ1 ASN 78 HD21 -0.00 0.88 0.22 -0.04 7.03 8.09 3huyJ1 ASN 78 HD22 -0.00 -0.08 0.08 -0.04 7.74 7.69 3huyJ1 ARG 79 H -0.00 0.18 0.15 -0.55 8.46 8.24 3huyJ1 ARG 79 HA -0.00 0.14 0.44 -0.75 4.34 4.17 3huyJ1 ARG 79 HB2 -0.00 0.01 0.06 -0.04 1.90 1.92 3huyJ1 ARG 79 HB3 -0.00 0.04 0.13 -0.04 1.80 1.93 3huyJ1 ARG 79 HG2 -0.00 -0.04 0.08 -0.04 1.67 1.66 3huyJ1 ARG 79 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 3huyJ1 ARG 79 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 3huyJ1 ARG 79 HD3 -0.00 0.04 -0.07 -0.04 3.22 3.14 3huyJ1 LYS 80 H -0.00 -0.03 -0.58 -0.55 8.42 7.25 3huyJ1 LYS 80 HA -0.00 0.15 0.65 -0.75 4.32 4.37 3huyJ1 LYS 80 HB2 -0.00 -0.07 0.08 -0.04 1.87 1.84 3huyJ1 LYS 80 HB3 -0.00 0.27 0.11 -0.04 1.79 2.13 3huyJ1 LYS 80 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 3huyJ1 LYS 80 HG3 -0.00 0.06 0.04 -0.04 1.46 1.52 3huyJ1 LYS 80 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 3huyJ1 LYS 80 HD3 -0.00 -0.05 -0.17 -0.04 1.68 1.42 3huyJ1 LYS 80 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3huyJ1 LYS 80 HE3 -0.00 -0.02 0.14 -0.04 2.99 3.07 3huyJ1 THR 81 H -0.00 0.09 -0.21 -0.55 8.28 7.61 3huyJ1 THR 81 HA -0.00 0.03 0.27 -0.75 4.39 3.93 3huyJ1 THR 81 HB -0.00 0.04 -0.10 -0.04 4.32 4.22 3huyJ1 THR 81 HG23 -0.00 0.05 -0.21 -0.04 1.22 1.01 3huyJ1 ILE 82 H -0.00 0.48 -0.10 -0.55 8.25 8.08 3huyJ1 ILE 82 HA -0.00 0.02 0.24 -0.75 4.18 3.68 3huyJ1 ILE 82 HB -0.00 0.01 -0.11 -0.04 1.89 1.75 3huyJ1 ILE 82 HG12 -0.00 0.36 0.04 -0.04 1.49 1.85 3huyJ1 ILE 82 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.08 3huyJ1 ILE 82 HG23 -0.00 -0.01 0.02 -0.04 0.93 0.89 3huyJ1 ILE 82 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 3huyJ1 GLU 83 H -0.00 0.17 -1.37 -0.55 8.60 6.85 3huyJ1 GLU 83 HA -0.00 0.02 0.48 -0.75 4.29 4.03 3huyJ1 GLU 83 HB2 -0.00 0.06 0.02 -0.04 2.09 2.13 3huyJ1 GLU 83 HB3 -0.00 0.14 0.17 -0.04 1.99 2.25 3huyJ1 GLU 83 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 3huyJ1 GLU 83 HG3 -0.00 -0.03 -0.22 -0.04 2.34 2.05 3huyJ1 GLN 84 H -0.00 0.30 0.14 -0.55 8.47 8.37 3huyJ1 GLN 84 HA -0.00 -0.02 0.38 -0.75 4.36 3.96 3huyJ1 GLN 84 HB2 -0.00 0.12 0.17 -0.04 2.15 2.40 3huyJ1 GLN 84 HB3 -0.00 -0.05 0.26 -0.04 2.02 2.19 3huyJ1 GLN 84 HG2 -0.00 -0.10 0.09 -0.04 2.40 2.35 3huyJ1 GLN 84 HG3 -0.00 -0.07 0.10 -0.04 2.39 2.38 3huyJ1 GLN 84 HE21 -0.00 -0.07 -0.44 -0.04 6.97 6.41 3huyJ1 GLN 84 HE22 -0.00 -0.10 0.07 -0.04 7.69 7.62 3huyJ1 LEU 85 H -0.00 0.16 -1.63 -0.55 8.37 6.36 3huyJ1 LEU 85 HA -0.00 0.48 0.83 -0.75 4.35 4.90 3huyJ1 LEU 85 HB2 -0.00 -0.12 0.05 -0.04 1.64 1.52 3huyJ1 LEU 85 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 3huyJ1 LEU 85 HG -0.00 0.03 -0.51 -0.04 1.64 1.12 3huyJ1 LEU 85 HD13 -0.00 -0.03 -0.16 -0.04 0.93 0.70 3huyJ1 LEU 85 HD23 -0.00 0.16 -0.06 -0.04 0.89 0.95 3huyJ1 MET 86 H -0.00 0.24 0.12 -0.55 8.47 8.28 3huyJ1 MET 86 HA -0.00 -0.01 0.31 -0.75 4.52 4.06 3huyJ1 MET 86 HB2 -0.00 -0.02 0.18 -0.04 2.15 2.27 3huyJ1 MET 86 HB3 -0.00 0.07 0.07 -0.04 2.03 2.13 3huyJ1 MET 86 HG2 -0.00 -0.03 -0.01 -0.04 2.63 2.55 3huyJ1 MET 86 HG3 -0.00 0.01 0.10 -0.04 2.56 2.62 3huyJ1 MET 86 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 3huyJ1 THR 87 H -0.00 0.04 -0.70 -0.55 8.28 7.08 3huyJ1 THR 87 HA -0.00 0.12 0.92 -0.75 4.39 4.67 3huyJ1 THR 87 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 3huyJ1 THR 87 HG23 -0.00 -0.03 -0.08 -0.04 1.22 1.07 3huyJ1 LEU 88 H -0.00 0.08 -0.07 -0.55 8.37 7.83 3huyJ1 LEU 88 HA -0.00 0.13 1.02 -0.75 4.35 4.74 3huyJ1 LEU 88 HB2 -0.00 -0.05 -0.09 -0.04 1.64 1.45 3huyJ1 LEU 88 HB3 -0.00 -0.11 0.05 -0.04 1.64 1.53 3huyJ1 LEU 88 HG -0.00 0.04 -0.27 -0.04 1.64 1.37 3huyJ1 LEU 88 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 3huyJ1 LEU 88 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 3huyJ1 ASP 89 H -0.01 0.23 0.07 -0.55 8.40 8.15 3huyJ1 ASP 89 HA -0.01 0.17 0.86 -0.75 4.63 4.90 3huyJ1 ASP 89 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 3huyJ1 ASP 89 HB3 -0.01 -0.08 -0.04 -0.04 2.70 2.53 3huyJ1 LEU 90 H -0.01 0.16 -0.00 -0.55 8.37 7.97 3huyJ1 LEU 90 HA -0.01 0.24 0.94 -0.75 4.35 4.77 3huyJ1 LEU 90 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 3huyJ1 LEU 90 HB3 -0.01 -0.00 0.12 -0.04 1.64 1.71 3huyJ1 LEU 90 HG -0.01 0.06 -0.12 -0.04 1.64 1.53 3huyJ1 LEU 90 HD13 -0.01 -0.05 -0.40 -0.04 0.93 0.44 3huyJ1 LEU 90 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 3huyJ1 PRO 91 HA -0.02 0.10 0.52 -0.51 4.44 4.53 3huyJ1 PRO 91 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 3huyJ1 PRO 91 HB3 -0.02 -0.00 0.19 -0.04 2.02 2.15 3huyJ1 PRO 91 HG2 -0.01 0.08 -0.02 -0.04 2.03 2.04 3huyJ1 PRO 91 HG3 -0.01 0.04 -0.06 -0.04 2.03 1.96 3huyJ1 PRO 91 HD2 -0.01 0.17 -0.08 -0.04 3.68 3.72 3huyJ1 PRO 91 HD3 -0.01 -0.03 -0.84 -0.04 3.65 2.73 3huyJ1 THR 92 H -0.02 -0.26 0.26 -0.55 8.28 7.71 3huyJ1 THR 92 HA -0.01 0.11 0.35 -0.75 4.39 4.08 3huyJ1 THR 92 HB -0.01 0.20 0.19 -0.04 4.32 4.65 3huyJ1 THR 92 HG23 -0.02 -0.03 -0.32 -0.04 1.22 0.82 3huyJ1 GLY 93 H -0.03 -0.41 0.33 -0.55 8.43 7.77 3huyJ1 GLY 93 HA2 -0.04 0.08 0.31 -0.51 4.01 3.85 3huyJ1 GLY 93 HA3 -0.03 0.13 0.64 -0.51 4.01 4.25 3huyJ1 VAL 94 H -0.04 -0.28 0.29 -0.55 8.24 7.65 3huyJ1 VAL 94 HA -0.07 0.20 0.88 -0.75 4.13 4.38 3huyJ1 VAL 94 HB -0.02 -0.07 0.03 -0.04 2.12 2.02 3huyJ1 VAL 94 HG13 -0.02 0.19 -0.07 -0.04 0.97 1.04 3huyJ1 VAL 94 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 3huyJ1 GLU 95 H -0.05 0.17 -0.05 -0.55 8.60 8.12 3huyJ1 GLU 95 HA -0.04 0.20 1.14 -0.75 4.29 4.83 3huyJ1 GLU 95 HB2 -0.08 -0.03 -0.10 -0.04 2.09 1.84 3huyJ1 GLU 95 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.93 3huyJ1 GLU 95 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.18 3huyJ1 GLU 95 HG3 -0.03 0.06 -0.25 -0.04 2.34 2.09 3huyJ1 ILE 96 H -0.02 0.14 0.16 -0.55 8.25 7.98 3huyJ1 ILE 96 HA -0.01 0.63 0.99 -0.75 4.18 5.04 3huyJ1 ILE 96 HB -0.01 0.03 0.05 -0.04 1.89 1.92 3huyJ1 ILE 96 HG12 -0.01 -0.03 -0.40 -0.04 1.49 1.01 3huyJ1 ILE 96 HG13 -0.01 0.01 -0.08 -0.04 1.21 1.10 3huyJ1 ILE 96 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 3huyJ1 ILE 96 HD13 -0.01 -0.01 0.09 -0.04 0.88 0.90 3huyJ1 GLU 97 H -0.00 0.14 0.22 -0.55 8.60 8.41 3huyJ1 GLU 97 HA -0.01 0.10 0.79 -0.75 4.29 4.42 3huyJ1 GLU 97 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.02 3huyJ1 GLU 97 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.96 3huyJ1 GLU 97 HG2 -0.01 0.02 -0.32 -0.04 2.34 1.99 3huyJ1 GLU 97 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.20 3huyJ1 ILE 98 H -0.00 0.12 0.13 -0.55 8.25 7.95 3huyJ1 ILE 98 HA -0.00 0.44 0.81 -0.75 4.18 4.68 3huyJ1 ILE 98 HB -0.00 -0.06 0.16 -0.04 1.89 1.94 3huyJ1 ILE 98 HG12 -0.00 -0.03 -0.02 -0.04 1.49 1.40 3huyJ1 ILE 98 HG13 -0.00 0.09 -0.01 -0.04 1.21 1.24 3huyJ1 ILE 98 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 3huyJ1 ILE 98 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 3huyJ1 LYS 99 H -0.00 0.20 0.29 -0.55 8.42 8.35 3huyJ1 LYS 99 HA -0.00 0.17 0.81 -0.75 4.32 4.54 3huyJ1 LYS 99 HB2 0.00 0.02 0.17 -0.04 1.87 2.03 3huyJ1 LYS 99 HB3 0.00 -0.00 0.19 -0.04 1.79 1.94 3huyJ1 LYS 99 HG2 -0.00 0.04 -0.49 -0.04 1.46 0.96 3huyJ1 LYS 99 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.36 3huyJ1 LYS 99 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 3huyJ1 LYS 99 HD3 -0.00 0.09 -0.10 -0.04 1.68 1.63 3huyJ1 LYS 99 HE2 -0.00 -0.00 -0.18 -0.04 2.99 2.77 3huyJ1 LYS 99 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 3huyJ1 THR 100 H 0.00 0.15 0.11 -0.55 8.28 7.99 3huyJ1 THR 100 HA 0.00 0.26 0.67 -0.75 4.39 4.56 3huyJ1 THR 100 HB -0.00 0.02 0.10 -0.04 4.32 4.40 3huyJ1 THR 100 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.08