============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 2 1.000 94.790 67.790 44.297 -99.200 -91.000 PHE 22 1.000 109.927 44.588 26.936 -99.200 -91.000 PHE 24 1.000 108.398 49.933 31.356 -99.200 -91.000 PHE 41 1.000 96.190 54.370 30.646 -99.200 -91.000 TYR 56 0.840 101.016 67.540 33.704 -99.200 -91.000 TYR 57 0.840 98.931 62.802 30.785 -99.200 -91.000 HIS 74 0.900 72.159 59.134 43.163 -99.200 -91.000 PHE 80 1.000 85.060 53.441 29.679 -99.200 -91.000 TYR 129 0.840 89.317 55.746 31.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huwE1 ASP 5 HA -0.05 -0.02 0.13 -0.75 4.63 3.94 3huwE1 ASP 5 HB2 -0.12 0.02 0.15 -0.04 2.71 2.71 3huwE1 ASP 5 HB3 -0.10 -0.04 0.06 -0.04 2.70 2.58 3huwE1 PHE 6 H 0.10 0.10 -0.01 -0.55 8.34 7.98 3huwE1 PHE 6 HA 0.00 0.09 0.53 -0.75 4.62 4.49 3huwE1 PHE 6 HB2 0.01 -0.03 0.04 -0.04 3.15 3.13 3huwE1 PHE 6 HB3 0.00 0.05 0.15 -0.04 3.06 3.22 3huwE1 PHE 6 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.06 3huwE1 PHE 6 HE2 0.00 -0.03 -0.11 -0.04 7.38 7.21 3huwE1 PHE 6 HZ -0.00 -0.00 -0.10 -0.04 7.32 7.18 3huwE1 GLU 7 H 0.24 0.00 0.19 -0.55 8.60 8.48 3huwE1 GLU 7 HA 0.07 0.21 0.91 -0.75 4.29 4.73 3huwE1 GLU 7 HB2 0.07 0.07 -0.07 -0.04 2.09 2.11 3huwE1 GLU 7 HB3 0.07 -0.24 0.28 -0.04 1.99 2.06 3huwE1 GLU 7 HG2 0.03 -0.06 -0.05 -0.04 2.34 2.22 3huwE1 GLU 7 HG3 0.03 0.01 -0.16 -0.04 2.34 2.18 3huwE1 GLU 8 H 0.03 0.01 0.27 -0.55 8.60 8.36 3huwE1 GLU 8 HA 0.01 0.07 0.40 -0.75 4.29 4.01 3huwE1 GLU 8 HB2 0.03 -0.06 -0.07 -0.04 2.09 1.94 3huwE1 GLU 8 HB3 0.04 0.46 0.65 -0.04 1.99 3.09 3huwE1 GLU 8 HG2 0.02 -0.05 -0.20 -0.04 2.34 2.07 3huwE1 GLU 8 HG3 0.01 -0.13 -0.08 -0.04 2.34 2.10 3huwE1 LYS 9 H 0.01 0.17 0.04 -0.55 8.42 8.09 3huwE1 LYS 9 HA 0.01 0.15 0.69 -0.75 4.32 4.42 3huwE1 LYS 9 HB2 0.01 0.09 -0.05 -0.04 1.87 1.89 3huwE1 LYS 9 HB3 0.01 0.01 0.17 -0.04 1.79 1.94 3huwE1 LYS 9 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 3huwE1 LYS 9 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 3huwE1 LYS 9 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3huwE1 LYS 9 HD3 0.01 0.01 0.08 -0.04 1.68 1.74 3huwE1 LYS 9 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3huwE1 LYS 9 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 3huwE1 MET 10 H 0.01 0.17 0.02 -0.55 8.47 8.13 3huwE1 MET 10 HA 0.02 -0.12 0.38 -0.75 4.52 4.04 3huwE1 MET 10 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 3huwE1 MET 10 HB3 0.02 0.05 0.09 -0.04 2.03 2.14 3huwE1 MET 10 HG2 0.03 0.05 -0.38 -0.04 2.63 2.29 3huwE1 MET 10 HG3 0.02 -0.07 -0.08 -0.04 2.56 2.40 3huwE1 MET 10 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 3huwE1 ILE 11 H 0.03 0.58 0.52 -0.55 8.25 8.83 3huwE1 ILE 11 HA 0.02 0.17 0.75 -0.75 4.18 4.37 3huwE1 ILE 11 HB 0.05 -0.07 0.32 -0.04 1.89 2.14 3huwE1 ILE 11 HG12 0.02 0.07 0.10 -0.04 1.49 1.63 3huwE1 ILE 11 HG13 0.02 -0.07 0.27 -0.04 1.21 1.38 3huwE1 ILE 11 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 3huwE1 ILE 11 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 3huwE1 LEU 12 H 0.06 0.20 0.34 -0.55 8.37 8.42 3huwE1 LEU 12 HA 0.05 0.27 0.99 -0.75 4.35 4.91 3huwE1 LEU 12 HB2 0.06 0.03 -0.06 -0.04 1.64 1.64 3huwE1 LEU 12 HB3 0.10 -0.08 0.04 -0.04 1.64 1.66 3huwE1 LEU 12 HG 0.07 -0.09 -0.00 -0.04 1.64 1.57 3huwE1 LEU 12 HD13 0.10 0.01 -0.30 -0.04 0.93 0.70 3huwE1 LEU 12 HD23 0.05 -0.05 0.17 -0.04 0.89 1.01 3huwE1 ILE 13 H 0.06 0.33 0.24 -0.55 8.25 8.34 3huwE1 ILE 13 HA 0.07 0.36 0.84 -0.75 4.18 4.70 3huwE1 ILE 13 HB 0.06 -0.02 0.00 -0.04 1.89 1.89 3huwE1 ILE 13 HG12 0.05 0.11 0.24 -0.04 1.49 1.86 3huwE1 ILE 13 HG13 0.04 -0.02 -0.31 -0.04 1.21 0.88 3huwE1 ILE 13 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 3huwE1 ILE 13 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 3huwE1 ARG 14 H 0.09 0.44 0.37 -0.55 8.46 8.80 3huwE1 ARG 14 HA 0.05 0.17 0.51 -0.75 4.34 4.32 3huwE1 ARG 14 HB2 0.03 -0.10 0.18 -0.04 1.90 1.97 3huwE1 ARG 14 HB3 0.05 0.16 -0.05 -0.04 1.80 1.92 3huwE1 ARG 14 HG2 0.07 -0.04 -0.15 -0.04 1.67 1.52 3huwE1 ARG 14 HG3 0.03 -0.09 -0.12 -0.04 1.67 1.45 3huwE1 ARG 14 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 3huwE1 ARG 14 HD3 0.09 0.00 -0.12 -0.04 3.22 3.15 3huwE1 ARG 15 H -0.02 0.18 0.08 -0.55 8.46 8.16 3huwE1 ARG 15 HA -0.41 0.34 1.03 -0.75 4.34 4.54 3huwE1 ARG 15 HB2 -0.08 -0.01 -0.12 -0.04 1.90 1.65 3huwE1 ARG 15 HB3 -0.01 -0.00 0.21 -0.04 1.80 1.96 3huwE1 ARG 15 HG2 0.09 -0.05 0.05 -0.04 1.67 1.73 3huwE1 ARG 15 HG3 -1.03 0.05 -0.01 -0.04 1.67 0.64 3huwE1 ARG 15 HD2 -0.33 0.01 -0.00 -0.04 3.22 2.85 3huwE1 ARG 15 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 3huwE1 THR 16 H -0.08 0.08 -0.06 -0.55 8.28 7.67 3huwE1 THR 16 HA -0.06 0.06 0.48 -0.75 4.39 4.12 3huwE1 THR 16 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 3huwE1 THR 16 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 3huwE1 ALA 17 H -0.15 0.25 0.39 -0.55 8.40 8.34 3huwE1 ALA 17 HA -0.21 0.09 0.70 -0.75 4.34 4.16 3huwE1 ALA 17 HB3 -0.77 -0.02 -0.07 -0.04 1.41 0.51 3huwE1 ARG 18 H -0.17 0.55 0.23 -0.55 8.46 8.52 3huwE1 ARG 18 HA -0.09 0.15 0.79 -0.75 4.34 4.44 3huwE1 ARG 18 HB2 -0.05 -0.12 0.28 -0.04 1.90 1.97 3huwE1 ARG 18 HB3 -0.05 0.01 0.08 -0.04 1.80 1.80 3huwE1 ARG 18 HG2 -0.06 0.20 0.16 -0.04 1.67 1.92 3huwE1 ARG 18 HG3 -0.06 -0.01 0.04 -0.04 1.67 1.59 3huwE1 ARG 18 HD2 -0.02 0.02 0.08 -0.04 3.22 3.26 3huwE1 ARG 18 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 3huwE1 MET 19 H -0.06 0.25 0.26 -0.55 8.47 8.37 3huwE1 MET 19 HA -0.08 0.20 0.89 -0.75 4.52 4.77 3huwE1 MET 19 HB2 -0.04 -0.03 -0.02 -0.04 2.15 2.02 3huwE1 MET 19 HB3 -0.04 -0.05 0.07 -0.04 2.03 1.97 3huwE1 MET 19 HG2 -0.07 -0.02 -0.43 -0.04 2.63 2.06 3huwE1 MET 19 HG3 -0.05 -0.02 -0.08 -0.04 2.56 2.37 3huwE1 MET 19 HE3 -0.04 0.01 -0.06 -0.04 2.10 1.97 3huwE1 GLN 20 H -0.03 0.35 0.22 -0.55 8.47 8.47 3huwE1 GLN 20 HA -0.01 -0.02 0.44 -0.75 4.36 4.02 3huwE1 GLN 20 HB2 -0.02 0.18 -0.42 -0.04 2.15 1.86 3huwE1 GLN 20 HB3 -0.01 0.03 -0.18 -0.04 2.02 1.82 3huwE1 GLN 20 HG2 -0.01 -0.06 0.18 -0.04 2.40 2.47 3huwE1 GLN 20 HG3 -0.00 -0.00 0.05 -0.04 2.39 2.40 3huwE1 GLN 20 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3huwE1 GLN 20 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 3huwE1 ALA 21 H -0.01 0.13 0.14 -0.55 8.40 8.12 3huwE1 ALA 21 HA -0.00 -0.02 0.44 -0.75 4.34 3.99 3huwE1 ALA 21 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 3huwE1 GLY 22 H 0.00 0.07 0.22 -0.55 8.43 8.18 3huwE1 GLY 22 HA2 0.01 -0.03 0.39 -0.51 4.01 3.86 3huwE1 GLY 22 HA3 0.01 0.22 0.90 -0.51 4.01 4.63 3huwE1 GLY 23 H -0.00 0.95 0.12 -0.55 8.43 8.95 3huwE1 GLY 23 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.77 3huwE1 GLY 23 HA3 0.02 0.15 0.74 -0.51 4.01 4.41 3huwE1 ARG 24 H 0.00 0.17 0.16 -0.55 8.46 8.24 3huwE1 ARG 24 HA -0.13 0.15 0.90 -0.75 4.34 4.51 3huwE1 ARG 24 HB2 -0.59 -0.00 -0.05 -0.04 1.90 1.22 3huwE1 ARG 24 HB3 -0.20 0.08 0.07 -0.04 1.80 1.71 3huwE1 ARG 24 HG2 -0.00 -0.10 0.20 -0.04 1.67 1.72 3huwE1 ARG 24 HG3 0.02 0.01 0.07 -0.04 1.67 1.72 3huwE1 ARG 24 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 3huwE1 ARG 24 HD3 -0.08 0.02 0.01 -0.04 3.22 3.14 3huwE1 ARG 25 H -0.16 0.21 -0.10 -0.55 8.46 7.86 3huwE1 ARG 25 HA 0.15 0.16 0.89 -0.75 4.34 4.79 3huwE1 ARG 25 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.82 3huwE1 ARG 25 HB3 0.06 0.07 -0.06 -0.04 1.80 1.83 3huwE1 ARG 25 HG2 0.06 0.07 -0.26 -0.04 1.67 1.51 3huwE1 ARG 25 HG3 0.01 0.00 -0.38 -0.04 1.67 1.25 3huwE1 ARG 25 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 3huwE1 ARG 25 HD3 0.05 0.01 -0.08 -0.04 3.22 3.16 3huwE1 PHE 26 H 0.70 0.18 0.09 -0.55 8.34 8.76 3huwE1 PHE 26 HA -0.12 0.06 0.61 -0.75 4.62 4.42 3huwE1 PHE 26 HB2 -0.10 0.01 -0.03 -0.04 3.15 3.00 3huwE1 PHE 26 HB3 -0.43 0.05 -0.06 -0.04 3.06 2.58 3huwE1 PHE 26 HD2 -0.08 0.01 0.07 -0.04 7.28 7.24 3huwE1 PHE 26 HE2 -0.02 0.08 0.02 -0.04 7.38 7.42 3huwE1 PHE 26 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 3huwE1 ARG 27 H -0.12 0.30 -0.12 -0.55 8.46 7.97 3huwE1 ARG 27 HA 0.19 0.12 0.57 -0.75 4.34 4.47 3huwE1 ARG 27 HB2 0.03 0.04 -0.14 -0.04 1.90 1.78 3huwE1 ARG 27 HB3 -0.01 0.10 -0.06 -0.04 1.80 1.80 3huwE1 ARG 27 HG2 0.08 -0.08 -0.22 -0.04 1.67 1.41 3huwE1 ARG 27 HG3 0.09 -0.00 -0.14 -0.04 1.67 1.58 3huwE1 ARG 27 HD2 0.02 0.02 -0.11 -0.04 3.22 3.12 3huwE1 ARG 27 HD3 0.04 -0.01 -0.15 -0.04 3.22 3.06 3huwE1 PHE 28 H 0.31 0.27 -0.09 -0.55 8.34 8.28 3huwE1 PHE 28 HA 0.03 0.22 1.21 -0.75 4.62 5.32 3huwE1 PHE 28 HB2 0.00 0.11 0.01 -0.04 3.15 3.23 3huwE1 PHE 28 HB3 0.01 0.03 0.03 -0.04 3.06 3.09 3huwE1 PHE 28 HD2 0.03 0.01 -0.20 -0.04 7.28 7.07 3huwE1 PHE 28 HE2 0.01 0.08 -0.13 -0.04 7.38 7.30 3huwE1 PHE 28 HZ -0.09 0.01 -0.06 -0.04 7.32 7.15 3huwE1 GLY 29 H 0.07 0.21 0.22 -0.55 8.43 8.38 3huwE1 GLY 29 HA2 -0.13 0.40 1.16 -0.51 4.01 4.93 3huwE1 GLY 29 HA3 -0.07 -0.04 0.29 -0.51 4.01 3.69 3huwE1 ALA 30 H -0.26 0.66 0.38 -0.55 8.40 8.63 3huwE1 ALA 30 HA 0.02 0.37 0.97 -0.75 4.34 4.95 3huwE1 ALA 30 HB3 0.00 -0.02 -0.05 -0.04 1.41 1.29 3huwE1 LEU 31 H 0.06 0.66 0.30 -0.55 8.37 8.84 3huwE1 LEU 31 HA 0.13 0.35 1.05 -0.75 4.35 5.12 3huwE1 LEU 31 HB2 0.22 -0.02 -0.11 -0.04 1.64 1.70 3huwE1 LEU 31 HB3 0.10 -0.25 0.30 -0.04 1.64 1.75 3huwE1 LEU 31 HG 0.14 -0.09 -0.07 -0.04 1.64 1.57 3huwE1 LEU 31 HD13 0.05 0.01 -0.19 -0.04 0.93 0.76 3huwE1 LEU 31 HD23 0.22 0.06 -0.08 -0.04 0.89 1.04 3huwE1 VAL 32 H 0.05 0.46 0.17 -0.55 8.24 8.37 3huwE1 VAL 32 HA 0.02 0.08 1.18 -0.75 4.13 4.65 3huwE1 VAL 32 HB 0.02 0.05 -0.05 -0.04 2.12 2.09 3huwE1 VAL 32 HG13 0.01 0.04 -0.34 -0.04 0.97 0.64 3huwE1 VAL 32 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 3huwE1 VAL 33 H 0.00 0.30 0.10 -0.55 8.24 8.10 3huwE1 VAL 33 HA -0.04 0.29 0.91 -0.75 4.13 4.54 3huwE1 VAL 33 HB -0.01 0.04 0.28 -0.04 2.12 2.39 3huwE1 VAL 33 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.91 3huwE1 VAL 33 HG23 -0.01 -0.02 -0.27 -0.04 0.95 0.61 3huwE1 VAL 34 H -0.09 0.81 0.36 -0.55 8.24 8.77 3huwE1 VAL 34 HA -0.06 -0.04 0.92 -0.75 4.13 4.19 3huwE1 VAL 34 HB -0.23 0.10 0.10 -0.04 2.12 2.06 3huwE1 VAL 34 HG13 -0.49 0.00 -0.18 -0.04 0.97 0.26 3huwE1 VAL 34 HG23 -0.07 0.00 -0.08 -0.04 0.95 0.76 3huwE1 GLY 35 H 0.00 -0.02 0.32 -0.55 8.43 8.20 3huwE1 GLY 35 HA2 -0.02 0.33 1.08 -0.51 4.01 4.89 3huwE1 GLY 35 HA3 0.02 0.17 0.50 -0.51 4.01 4.19 3huwE1 ASP 36 H 0.10 0.34 0.42 -0.55 8.40 8.71 3huwE1 ASP 36 HA 0.12 0.21 0.79 -0.75 4.63 5.00 3huwE1 ASP 36 HB2 0.06 0.10 0.14 -0.04 2.71 2.96 3huwE1 ASP 36 HB3 0.30 0.02 -0.11 -0.04 2.70 2.87 3huwE1 ARG 37 H 0.05 0.35 0.06 -0.55 8.46 8.37 3huwE1 ARG 37 HA 0.03 0.05 -0.06 -0.75 4.34 3.61 3huwE1 ARG 37 HB2 0.02 0.26 0.08 -0.04 1.90 2.23 3huwE1 ARG 37 HB3 0.02 -0.01 0.19 -0.04 1.80 1.97 3huwE1 ARG 37 HG2 0.02 0.08 -0.14 -0.04 1.67 1.59 3huwE1 ARG 37 HG3 0.03 -0.13 -0.37 -0.04 1.67 1.16 3huwE1 ARG 37 HD2 0.02 0.07 -0.13 -0.04 3.22 3.15 3huwE1 ARG 37 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 3huwE1 GLN 38 H 0.05 -0.14 -0.25 -0.55 8.47 7.58 3huwE1 GLN 38 HA 0.02 0.23 0.93 -0.75 4.36 4.78 3huwE1 GLN 38 HB2 0.03 -0.02 -0.07 -0.04 2.15 2.06 3huwE1 GLN 38 HB3 0.02 -0.03 0.03 -0.04 2.02 2.01 3huwE1 GLN 38 HG2 0.01 0.11 -0.06 -0.04 2.40 2.42 3huwE1 GLN 38 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 3huwE1 GLN 38 HE21 0.01 -0.06 0.08 -0.04 6.97 6.95 3huwE1 GLN 38 HE22 0.01 0.09 0.10 -0.04 7.69 7.85 3huwE1 GLY 39 H 0.03 0.22 0.30 -0.55 8.43 8.44 3huwE1 GLY 39 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 3huwE1 GLY 39 HA3 0.02 0.21 1.01 -0.51 4.01 4.75 3huwE1 ARG 40 H 0.05 -0.06 0.25 -0.55 8.46 8.15 3huwE1 ARG 40 HA 0.03 0.57 1.14 -0.75 4.34 5.33 3huwE1 ARG 40 HB2 0.17 -0.09 0.08 -0.04 1.90 2.02 3huwE1 ARG 40 HB3 0.11 0.02 0.01 -0.04 1.80 1.90 3huwE1 ARG 40 HG2 0.06 0.07 -0.20 -0.04 1.67 1.55 3huwE1 ARG 40 HG3 0.07 -0.05 -0.21 -0.04 1.67 1.44 3huwE1 ARG 40 HD2 0.06 0.01 -0.09 -0.04 3.22 3.16 3huwE1 ARG 40 HD3 0.13 -0.01 -0.08 -0.04 3.22 3.22 3huwE1 VAL 41 H -0.02 0.20 0.46 -0.55 8.24 8.32 3huwE1 VAL 41 HA -0.09 0.29 0.87 -0.75 4.13 4.44 3huwE1 VAL 41 HB -0.04 -0.06 -0.14 -0.04 2.12 1.84 3huwE1 VAL 41 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 3huwE1 VAL 41 HG23 -0.00 0.04 -0.37 -0.04 0.95 0.58 3huwE1 GLY 42 H -0.12 0.36 0.33 -0.55 8.43 8.45 3huwE1 GLY 42 HA2 -0.11 0.06 0.91 -0.51 4.01 4.37 3huwE1 GLY 42 HA3 -0.15 0.46 0.54 -0.51 4.01 4.35 3huwE1 LEU 43 H -0.12 0.30 0.15 -0.55 8.37 8.16 3huwE1 LEU 43 HA -0.07 0.22 1.01 -0.75 4.35 4.76 3huwE1 LEU 43 HB2 -0.14 -0.03 -0.06 -0.04 1.64 1.38 3huwE1 LEU 43 HB3 -0.24 -0.00 0.12 -0.04 1.64 1.48 3huwE1 LEU 43 HG -0.10 0.00 -0.21 -0.04 1.64 1.29 3huwE1 LEU 43 HD13 -0.04 0.03 -0.17 -0.04 0.93 0.70 3huwE1 LEU 43 HD23 -0.19 -0.02 -0.22 -0.04 0.89 0.42 3huwE1 GLY 44 H -0.02 0.41 0.24 -0.55 8.43 8.52 3huwE1 GLY 44 HA2 0.03 0.18 0.73 -0.51 4.01 4.44 3huwE1 GLY 44 HA3 0.07 0.17 0.32 -0.51 4.01 4.06 3huwE1 PHE 45 H 0.11 0.24 0.11 -0.55 8.34 8.24 3huwE1 PHE 45 HA 0.02 0.25 1.09 -0.75 4.62 5.23 3huwE1 PHE 45 HB2 -0.00 -0.01 -0.08 -0.04 3.15 3.02 3huwE1 PHE 45 HB3 -0.03 0.03 0.16 -0.04 3.06 3.18 3huwE1 PHE 45 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 3huwE1 PHE 45 HE2 0.03 -0.04 -0.12 -0.04 7.38 7.21 3huwE1 PHE 45 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.16 3huwE1 GLY 46 H -0.16 0.42 0.24 -0.55 8.43 8.39 3huwE1 GLY 46 HA2 -0.09 0.22 0.84 -0.51 4.01 4.48 3huwE1 GLY 46 HA3 0.03 -0.02 0.22 -0.51 4.01 3.73 3huwE1 LYS 47 H -0.04 0.26 0.12 -0.55 8.42 8.21 3huwE1 LYS 47 HA -0.08 0.39 1.14 -0.75 4.32 5.02 3huwE1 LYS 47 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 3huwE1 LYS 47 HB3 -0.03 -0.02 -0.09 -0.04 1.79 1.61 3huwE1 LYS 47 HG2 -0.39 -0.02 -0.29 -0.04 1.46 0.72 3huwE1 LYS 47 HG3 -0.25 0.00 -0.16 -0.04 1.46 1.01 3huwE1 LYS 47 HD2 0.03 0.02 -0.02 -0.04 1.69 1.67 3huwE1 LYS 47 HD3 0.07 -0.02 -0.09 -0.04 1.68 1.61 3huwE1 LYS 47 HE2 0.17 0.01 -0.04 -0.04 2.99 3.09 3huwE1 LYS 47 HE3 0.64 -0.04 -0.09 -0.04 2.99 3.47 3huwE1 ALA 48 H 0.07 0.53 0.27 -0.55 8.40 8.72 3huwE1 ALA 48 HA 0.07 0.31 0.99 -0.75 4.34 4.96 3huwE1 ALA 48 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.34 3huwE1 PRO 49 HA 0.24 0.09 0.40 -0.51 4.44 4.67 3huwE1 PRO 49 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 3huwE1 PRO 49 HB3 0.09 0.08 0.16 -0.04 2.02 2.31 3huwE1 PRO 49 HG2 0.05 0.06 0.09 -0.04 2.03 2.20 3huwE1 PRO 49 HG3 0.08 0.07 0.11 -0.04 2.03 2.24 3huwE1 PRO 49 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 3huwE1 PRO 49 HD3 0.06 0.21 0.26 -0.04 3.65 4.14 3huwE1 GLU 50 H -0.04 0.01 -1.05 -0.55 8.60 6.98 3huwE1 GLU 50 HA -0.98 0.10 0.48 -0.75 4.29 3.13 3huwE1 GLU 50 HB2 -0.20 0.24 -0.15 -0.04 2.09 1.94 3huwE1 GLU 50 HB3 -0.15 -0.11 -0.09 -0.04 1.99 1.60 3huwE1 GLU 50 HG2 -0.17 0.05 -0.01 -0.04 2.34 2.17 3huwE1 GLU 50 HG3 -0.20 -0.10 -0.14 -0.04 2.34 1.86 3huwE1 VAL 51 H -0.73 0.20 0.08 -0.55 8.24 7.24 3huwE1 VAL 51 HA -0.06 0.04 0.29 -0.75 4.13 3.64 3huwE1 VAL 51 HB -0.13 0.06 0.10 -0.04 2.12 2.10 3huwE1 VAL 51 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3huwE1 VAL 51 HG23 -0.18 0.02 0.08 -0.04 0.95 0.82 3huwE1 PRO 52 HA -0.04 0.07 0.36 -0.51 4.44 4.32 3huwE1 PRO 52 HB2 -0.07 -0.06 0.06 -0.04 2.28 2.17 3huwE1 PRO 52 HB3 -0.05 0.09 0.02 -0.04 2.02 2.05 3huwE1 PRO 52 HG2 -0.08 0.08 0.01 -0.04 2.03 2.01 3huwE1 PRO 52 HG3 -0.06 0.07 0.03 -0.04 2.03 2.03 3huwE1 PRO 52 HD2 -0.16 0.05 -0.19 -0.04 3.68 3.34 3huwE1 PRO 52 HD3 -0.14 0.10 0.07 -0.04 3.65 3.64 3huwE1 LEU 53 H -0.07 0.13 -0.15 -0.55 8.37 7.73 3huwE1 LEU 53 HA -0.04 0.04 0.30 -0.75 4.35 3.91 3huwE1 LEU 53 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 3huwE1 LEU 53 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.59 3huwE1 LEU 53 HG -0.04 0.04 0.02 -0.04 1.64 1.62 3huwE1 LEU 53 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.77 3huwE1 LEU 53 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3huwE1 ALA 54 H -0.02 0.49 -0.21 -0.55 8.40 8.11 3huwE1 ALA 54 HA 0.03 -0.03 0.22 -0.75 4.34 3.81 3huwE1 ALA 54 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 3huwE1 VAL 55 H -0.01 0.74 0.05 -0.55 8.24 8.47 3huwE1 VAL 55 HA 0.01 -0.12 0.29 -0.75 4.13 3.56 3huwE1 VAL 55 HB -0.01 0.11 0.08 -0.04 2.12 2.26 3huwE1 VAL 55 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3huwE1 VAL 55 HG23 0.00 0.08 -0.01 -0.04 0.95 0.98 3huwE1 GLN 56 H -0.01 0.77 -0.42 -0.55 8.47 8.26 3huwE1 GLN 56 HA -0.01 -0.02 0.44 -0.75 4.36 4.02 3huwE1 GLN 56 HB2 -0.03 -0.06 0.00 -0.04 2.15 2.02 3huwE1 GLN 56 HB3 -0.03 0.26 0.22 -0.04 2.02 2.43 3huwE1 GLN 56 HG2 -0.05 -0.03 0.02 -0.04 2.40 2.30 3huwE1 GLN 56 HG3 -0.06 -0.05 -0.03 -0.04 2.39 2.22 3huwE1 GLN 56 HE21 -0.27 -0.02 -0.16 -0.04 6.97 6.48 3huwE1 GLN 56 HE22 -0.10 -0.04 -0.10 -0.04 7.69 7.40 3huwE1 LYS 57 H 0.01 0.78 0.23 -0.55 8.42 8.88 3huwE1 LYS 57 HA -0.03 -0.01 0.39 -0.75 4.32 3.91 3huwE1 LYS 57 HB2 0.04 0.08 0.07 -0.04 1.87 2.01 3huwE1 LYS 57 HB3 0.13 -0.11 0.08 -0.04 1.79 1.84 3huwE1 LYS 57 HG2 0.30 -0.03 -0.05 -0.04 1.46 1.65 3huwE1 LYS 57 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 3huwE1 LYS 57 HD2 0.09 -0.02 -0.05 -0.04 1.69 1.67 3huwE1 LYS 57 HD3 0.19 -0.08 -0.08 -0.04 1.68 1.67 3huwE1 LYS 57 HE2 0.49 -0.00 0.00 -0.04 2.99 3.44 3huwE1 LYS 57 HE3 0.15 0.00 0.00 -0.04 2.99 3.11 3huwE1 ALA 58 H 0.07 1.09 -0.02 -0.55 8.40 8.99 3huwE1 ALA 58 HA 0.25 -0.03 0.14 -0.75 4.34 3.94 3huwE1 ALA 58 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 3huwE1 GLY 59 H 0.05 0.55 -0.15 -0.55 8.43 8.33 3huwE1 GLY 59 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 3huwE1 GLY 59 HA3 0.03 0.12 0.29 -0.51 4.01 3.94 3huwE1 TYR 60 H 0.10 0.51 -0.15 -0.55 8.29 8.20 3huwE1 TYR 60 HA -0.09 -0.01 0.33 -0.75 4.56 4.04 3huwE1 TYR 60 HB2 -0.15 0.05 0.14 -0.04 3.06 3.06 3huwE1 TYR 60 HB3 -0.37 0.27 0.20 -0.04 2.98 3.04 3huwE1 TYR 60 HD2 -0.35 -0.01 0.02 -0.04 7.15 6.77 3huwE1 TYR 60 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.66 3huwE1 TYR 61 H -0.09 0.50 -0.20 -0.55 8.29 7.96 3huwE1 TYR 61 HA -0.26 -0.01 0.38 -0.75 4.56 3.92 3huwE1 TYR 61 HB2 -0.02 0.07 0.09 -0.04 3.06 3.17 3huwE1 TYR 61 HB3 -0.05 -0.04 0.03 -0.04 2.98 2.88 3huwE1 TYR 61 HD2 -0.04 -0.03 -0.14 -0.04 7.15 6.90 3huwE1 TYR 61 HE2 0.03 -0.07 -0.04 -0.04 6.85 6.73 3huwE1 ALA 62 H 0.05 0.47 -0.14 -0.55 8.40 8.23 3huwE1 ALA 62 HA -0.05 -0.01 0.07 -0.75 4.34 3.60 3huwE1 ALA 62 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.39 3huwE1 ARG 63 H -0.08 0.57 -0.13 -0.55 8.46 8.27 3huwE1 ARG 63 HA -0.25 -0.02 0.30 -0.75 4.34 3.62 3huwE1 ARG 63 HB2 -0.04 0.13 0.15 -0.04 1.90 2.10 3huwE1 ARG 63 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.71 3huwE1 ARG 63 HG2 -0.10 -0.07 -0.06 -0.04 1.67 1.40 3huwE1 ARG 63 HG3 -0.00 0.13 -0.16 -0.04 1.67 1.60 3huwE1 ARG 63 HD2 0.15 -0.01 -0.03 -0.04 3.22 3.30 3huwE1 ARG 63 HD3 0.16 0.01 -0.05 -0.04 3.22 3.30 3huwE1 ARG 64 H -0.18 0.51 -0.07 -0.55 8.46 8.16 3huwE1 ARG 64 HA -0.10 -0.08 0.27 -0.75 4.34 3.68 3huwE1 ARG 64 HB2 -0.32 0.02 0.16 -0.04 1.90 1.72 3huwE1 ARG 64 HB3 -0.08 0.13 0.05 -0.04 1.80 1.85 3huwE1 ARG 64 HG2 -0.09 -0.06 0.03 -0.04 1.67 1.51 3huwE1 ARG 64 HG3 -0.09 -0.01 0.11 -0.04 1.67 1.63 3huwE1 ARG 64 HD2 -0.60 -0.03 -0.02 -0.04 3.22 2.53 3huwE1 ARG 64 HD3 -0.16 -0.05 0.01 -0.04 3.22 2.98 3huwE1 ASN 65 H -0.09 0.36 -1.00 -0.55 8.53 7.25 3huwE1 ASN 65 HA -0.05 0.04 0.95 -0.75 4.76 4.95 3huwE1 ASN 65 HB2 -0.05 -0.05 -0.05 -0.04 2.88 2.69 3huwE1 ASN 65 HB3 -0.07 0.05 0.09 -0.04 2.79 2.82 3huwE1 ASN 65 HD21 -0.15 -0.10 0.02 -0.04 7.03 6.75 3huwE1 ASN 65 HD22 -0.13 0.15 0.06 -0.04 7.74 7.79 3huwE1 MET 66 H -0.05 0.12 0.19 -0.55 8.47 8.19 3huwE1 MET 66 HA -0.09 0.34 1.15 -0.75 4.52 5.16 3huwE1 MET 66 HB2 -0.03 -0.07 -0.01 -0.04 2.15 2.01 3huwE1 MET 66 HB3 -0.06 -0.17 0.06 -0.04 2.03 1.82 3huwE1 MET 66 HG2 -0.27 -0.04 -0.23 -0.04 2.63 2.04 3huwE1 MET 66 HG3 -0.13 0.28 -0.41 -0.04 2.56 2.26 3huwE1 MET 66 HE3 0.03 -0.04 -0.09 -0.04 2.10 1.96 3huwE1 VAL 67 H -0.04 0.10 0.45 -0.55 8.24 8.20 3huwE1 VAL 67 HA -0.01 0.09 0.77 -0.75 4.13 4.23 3huwE1 VAL 67 HB -0.03 0.09 -0.16 -0.04 2.12 1.98 3huwE1 VAL 67 HG13 -0.04 0.05 -0.08 -0.04 0.97 0.86 3huwE1 VAL 67 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 3huwE1 GLU 68 H 0.00 0.16 0.14 -0.55 8.60 8.36 3huwE1 GLU 68 HA 0.02 0.29 0.81 -0.75 4.29 4.65 3huwE1 GLU 68 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 3huwE1 GLU 68 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 3huwE1 GLU 68 HG2 0.01 -0.01 0.08 -0.04 2.34 2.37 3huwE1 GLU 68 HG3 0.01 -0.03 0.19 -0.04 2.34 2.47 3huwE1 VAL 69 H 0.01 1.01 0.38 -0.55 8.24 9.08 3huwE1 VAL 69 HA 0.01 0.17 0.65 -0.75 4.13 4.21 3huwE1 VAL 69 HB 0.01 0.00 0.13 -0.04 2.12 2.22 3huwE1 VAL 69 HG13 0.01 -0.05 -0.24 -0.04 0.97 0.66 3huwE1 VAL 69 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 3huwE1 PRO 70 HA 0.02 0.07 0.26 -0.51 4.44 4.29 3huwE1 PRO 70 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 3huwE1 PRO 70 HB3 0.02 -0.07 0.03 -0.04 2.02 1.97 3huwE1 PRO 70 HG2 0.03 0.07 -0.11 -0.04 2.03 1.98 3huwE1 PRO 70 HG3 0.02 0.03 -0.02 -0.04 2.03 2.02 3huwE1 PRO 70 HD2 0.03 0.02 0.13 -0.04 3.68 3.82 3huwE1 PRO 70 HD3 0.02 0.75 0.54 -0.04 3.65 4.92 3huwE1 LEU 71 H 0.02 0.80 -0.23 -0.55 8.37 8.41 3huwE1 LEU 71 HA 0.02 0.02 0.11 -0.75 4.35 3.75 3huwE1 LEU 71 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 3huwE1 LEU 71 HB3 0.01 -0.14 -0.24 -0.04 1.64 1.23 3huwE1 LEU 71 HG 0.01 0.06 -0.17 -0.04 1.64 1.50 3huwE1 LEU 71 HD13 0.01 0.03 -0.32 -0.04 0.93 0.61 3huwE1 LEU 71 HD23 0.01 -0.04 -0.48 -0.04 0.89 0.33 3huwE1 GLN 72 H 0.02 0.64 0.21 -0.55 8.47 8.79 3huwE1 GLN 72 HA 0.01 0.04 0.72 -0.75 4.36 4.38 3huwE1 GLN 72 HB2 0.02 0.12 0.02 -0.04 2.15 2.28 3huwE1 GLN 72 HB3 0.02 -0.07 0.12 -0.04 2.02 2.05 3huwE1 GLN 72 HG2 0.03 0.03 -0.00 -0.04 2.40 2.42 3huwE1 GLN 72 HG3 0.03 -0.04 0.08 -0.04 2.39 2.42 3huwE1 GLN 72 HE21 0.01 -0.11 0.07 -0.04 6.97 6.89 3huwE1 GLN 72 HE22 0.02 0.00 0.09 -0.04 7.69 7.75 3huwE1 ASN 73 H 0.01 0.34 -0.30 -0.55 8.53 8.04 3huwE1 ASN 73 HA 0.01 -0.01 0.35 -0.75 4.76 4.36 3huwE1 ASN 73 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 3huwE1 ASN 73 HB3 0.01 -0.03 -0.23 -0.04 2.79 2.49 3huwE1 ASN 73 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.88 3huwE1 ASN 73 HD22 0.01 -0.04 -0.22 -0.04 7.74 7.45 3huwE1 GLY 74 H 0.01 0.17 0.06 -0.55 8.43 8.12 3huwE1 GLY 74 HA2 0.01 0.24 0.37 -0.51 4.01 4.12 3huwE1 GLY 74 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 3huwE1 THR 75 H 0.01 0.28 -1.10 -0.55 8.28 6.92 3huwE1 THR 75 HA 0.01 0.00 0.75 -0.75 4.39 4.40 3huwE1 THR 75 HB 0.01 -0.08 -0.01 -0.04 4.32 4.19 3huwE1 THR 75 HG23 0.01 0.17 0.02 -0.04 1.22 1.38 3huwE1 ILE 76 H 0.00 0.07 0.15 -0.55 8.25 7.92 3huwE1 ILE 76 HA 0.02 0.09 0.46 -0.75 4.18 3.99 3huwE1 ILE 76 HB -0.01 -0.08 0.04 -0.04 1.89 1.80 3huwE1 ILE 76 HG12 0.01 0.07 0.06 -0.04 1.49 1.59 3huwE1 ILE 76 HG13 0.00 -0.05 -0.08 -0.04 1.21 1.04 3huwE1 ILE 76 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.54 3huwE1 ILE 76 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 3huwE1 PRO 77 HA 0.05 0.09 0.60 -0.51 4.44 4.67 3huwE1 PRO 77 HB2 0.12 -0.01 0.16 -0.04 2.28 2.51 3huwE1 PRO 77 HB3 0.06 0.02 0.19 -0.04 2.02 2.25 3huwE1 PRO 77 HG2 0.29 -0.15 0.26 -0.04 2.03 2.40 3huwE1 PRO 77 HG3 0.13 0.12 0.11 -0.04 2.03 2.35 3huwE1 PRO 77 HD2 0.04 0.05 0.16 -0.04 3.68 3.89 3huwE1 PRO 77 HD3 0.05 0.25 0.04 -0.04 3.65 3.95 3huwE1 HIS 78 H 0.33 0.20 0.18 -0.55 8.41 8.57 3huwE1 HIS 78 HA 0.00 0.18 0.84 -0.75 4.63 4.90 3huwE1 HIS 78 HB2 0.00 0.00 0.13 -0.04 3.26 3.36 3huwE1 HIS 78 HB3 0.00 -0.03 -0.04 -0.04 3.20 3.09 3huwE1 HIS 78 HD2 0.00 0.05 -0.05 -0.04 6.97 6.92 3huwE1 HIS 78 HE1 0.00 -0.29 0.24 -0.04 7.75 7.67 3huwE1 GLU 79 H 0.00 0.11 0.18 -0.55 8.60 8.35 3huwE1 GLU 79 HA -0.16 0.14 0.91 -0.75 4.29 4.42 3huwE1 GLU 79 HB2 -0.05 0.02 0.08 -0.04 2.09 2.10 3huwE1 GLU 79 HB3 -0.04 0.08 0.36 -0.04 1.99 2.35 3huwE1 GLU 79 HG2 -0.01 -0.00 0.07 -0.04 2.34 2.36 3huwE1 GLU 79 HG3 -0.00 -0.03 0.13 -0.04 2.34 2.40 3huwE1 ILE 80 H -0.14 0.20 0.33 -0.55 8.25 8.09 3huwE1 ILE 80 HA -0.07 0.19 0.88 -0.75 4.18 4.42 3huwE1 ILE 80 HB -0.04 -0.02 0.02 -0.04 1.89 1.81 3huwE1 ILE 80 HG12 -0.14 -0.02 0.07 -0.04 1.49 1.36 3huwE1 ILE 80 HG13 -0.06 -0.10 -0.12 -0.04 1.21 0.90 3huwE1 ILE 80 HG23 -0.22 0.04 -0.18 -0.04 0.93 0.53 3huwE1 ILE 80 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.68 3huwE1 GLU 81 H -0.01 0.23 0.04 -0.55 8.60 8.30 3huwE1 GLU 81 HA -0.01 0.22 0.92 -0.75 4.29 4.67 3huwE1 GLU 81 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 3huwE1 GLU 81 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.95 3huwE1 GLU 81 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.19 3huwE1 GLU 81 HG3 -0.01 -0.05 -0.50 -0.04 2.34 1.73 3huwE1 VAL 82 H 0.00 0.32 0.15 -0.55 8.24 8.17 3huwE1 VAL 82 HA 0.02 0.15 0.74 -0.75 4.13 4.29 3huwE1 VAL 82 HB 0.02 0.04 0.11 -0.04 2.12 2.26 3huwE1 VAL 82 HG13 0.07 -0.05 -0.19 -0.04 0.97 0.75 3huwE1 VAL 82 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 3huwE1 GLU 83 H 0.05 0.17 0.01 -0.55 8.60 8.28 3huwE1 GLU 83 HA 0.04 0.24 0.88 -0.75 4.29 4.70 3huwE1 GLU 83 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 3huwE1 GLU 83 HB3 -0.00 0.06 -0.13 -0.04 1.99 1.87 3huwE1 GLU 83 HG2 0.01 0.02 -0.30 -0.04 2.34 2.03 3huwE1 GLU 83 HG3 0.01 0.01 -0.49 -0.04 2.34 1.83 3huwE1 PHE 84 H 0.18 0.17 -0.01 -0.55 8.34 8.12 3huwE1 PHE 84 HA -0.02 0.09 0.63 -0.75 4.62 4.58 3huwE1 PHE 84 HB2 0.02 0.05 -0.07 -0.04 3.15 3.11 3huwE1 PHE 84 HB3 0.00 -0.02 0.05 -0.04 3.06 3.05 3huwE1 PHE 84 HD2 -0.04 -0.00 -0.10 -0.04 7.28 7.10 3huwE1 PHE 84 HE2 -0.23 -0.02 -0.06 -0.04 7.38 7.03 3huwE1 PHE 84 HZ -0.40 0.01 -0.05 -0.04 7.32 6.84 3huwE1 GLY 85 H -0.63 0.16 0.13 -0.55 8.43 7.55 3huwE1 GLY 85 HA2 -0.39 0.04 0.33 -0.51 4.01 3.48 3huwE1 GLY 85 HA3 -0.40 -0.09 0.49 -0.51 4.01 3.51 3huwE1 ALA 86 H -0.10 -0.03 0.25 -0.55 8.40 7.98 3huwE1 ALA 86 HA -0.06 0.27 0.80 -0.75 4.34 4.59 3huwE1 ALA 86 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.37 3huwE1 SER 87 H -0.01 0.03 0.15 -0.55 8.46 8.08 3huwE1 SER 87 HA 0.01 0.19 0.63 -0.75 4.49 4.57 3huwE1 SER 87 HB2 0.09 0.02 -0.01 -0.04 3.95 4.00 3huwE1 SER 87 HB3 0.05 0.06 -0.05 -0.04 3.93 3.95 3huwE1 LYS 88 H 0.02 0.64 0.28 -0.55 8.42 8.80 3huwE1 LYS 88 HA 0.03 0.23 0.96 -0.75 4.32 4.79 3huwE1 LYS 88 HB2 0.01 0.03 -0.22 -0.04 1.87 1.64 3huwE1 LYS 88 HB3 0.01 -0.12 -0.08 -0.04 1.79 1.56 3huwE1 LYS 88 HG2 0.01 -0.05 -0.34 -0.04 1.46 1.04 3huwE1 LYS 88 HG3 0.01 0.18 -0.21 -0.04 1.46 1.40 3huwE1 LYS 88 HD2 0.00 0.00 -0.14 -0.04 1.69 1.51 3huwE1 LYS 88 HD3 0.00 -0.10 -0.13 -0.04 1.68 1.41 3huwE1 LYS 88 HE2 0.00 0.08 -0.17 -0.04 2.99 2.87 3huwE1 LYS 88 HE3 0.00 -0.03 -0.10 -0.04 2.99 2.81 3huwE1 ILE 89 H 0.02 0.63 0.21 -0.55 8.25 8.57 3huwE1 ILE 89 HA 0.01 0.41 1.07 -0.75 4.18 4.91 3huwE1 ILE 89 HB 0.02 -0.05 -0.16 -0.04 1.89 1.66 3huwE1 ILE 89 HG12 -0.00 0.03 -0.53 -0.04 1.49 0.95 3huwE1 ILE 89 HG13 0.00 -0.04 -0.14 -0.04 1.21 1.00 3huwE1 ILE 89 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 3huwE1 ILE 89 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 3huwE1 VAL 90 H -0.00 0.41 0.30 -0.55 8.24 8.39 3huwE1 VAL 90 HA -0.01 0.27 1.17 -0.75 4.13 4.80 3huwE1 VAL 90 HB -0.01 0.09 0.02 -0.04 2.12 2.18 3huwE1 VAL 90 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 3huwE1 VAL 90 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.80 3huwE1 LEU 91 H -0.03 0.61 0.39 -0.55 8.37 8.79 3huwE1 LEU 91 HA -0.02 0.17 0.98 -0.75 4.35 4.72 3huwE1 LEU 91 HB2 -0.06 -0.05 0.17 -0.04 1.64 1.66 3huwE1 LEU 91 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 3huwE1 LEU 91 HG -0.03 0.00 -0.06 -0.04 1.64 1.51 3huwE1 LEU 91 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 3huwE1 LEU 91 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.70 3huwE1 LYS 92 H -0.02 0.69 0.30 -0.55 8.42 8.84 3huwE1 LYS 92 HA -0.02 0.17 0.93 -0.75 4.32 4.64 3huwE1 LYS 92 HB2 -0.01 -0.02 -0.21 -0.04 1.87 1.58 3huwE1 LYS 92 HB3 -0.01 -0.10 0.13 -0.04 1.79 1.77 3huwE1 LYS 92 HG2 -0.00 0.11 -0.09 -0.04 1.46 1.44 3huwE1 LYS 92 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 3huwE1 LYS 92 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 3huwE1 LYS 92 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 3huwE1 LYS 92 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3huwE1 LYS 92 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3huwE1 PRO 93 HA -0.00 -0.11 0.46 -0.51 4.44 4.28 3huwE1 PRO 93 HB2 0.01 0.09 -0.06 -0.04 2.28 2.28 3huwE1 PRO 93 HB3 0.01 0.17 -0.14 -0.04 2.02 2.02 3huwE1 PRO 93 HG2 0.01 -0.01 0.01 -0.04 2.03 1.99 3huwE1 PRO 93 HG3 0.02 0.09 -0.19 -0.04 2.03 1.91 3huwE1 PRO 93 HD2 -0.02 0.07 0.11 -0.04 3.68 3.80 3huwE1 PRO 93 HD3 -0.03 0.16 -0.32 -0.04 3.65 3.42 3huwE1 ALA 94 H 0.00 0.17 0.23 -0.55 8.40 8.26 3huwE1 ALA 94 HA 0.00 0.17 0.92 -0.75 4.34 4.68 3huwE1 ALA 94 HB3 0.00 -0.02 -0.14 -0.04 1.41 1.21 3huwE1 ALA 95 H 0.00 0.07 0.07 -0.55 8.40 8.00 3huwE1 ALA 95 HA 0.01 0.13 0.33 -0.75 4.34 4.05 3huwE1 ALA 95 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3huwE1 PRO 96 HA 0.00 0.02 0.50 -0.51 4.44 4.46 3huwE1 PRO 96 HB2 0.00 0.02 0.07 -0.04 2.28 2.34 3huwE1 PRO 96 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 3huwE1 PRO 96 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 3huwE1 PRO 96 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 3huwE1 PRO 96 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 3huwE1 PRO 96 HD3 0.01 0.11 0.19 -0.04 3.65 3.91 3huwE1 GLY 97 H 0.00 0.12 0.15 -0.55 8.43 8.15 3huwE1 GLY 97 HA2 0.00 -0.03 0.28 -0.51 4.01 3.76 3huwE1 GLY 97 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 3huwE1 THR 98 H 0.00 0.08 -0.10 -0.55 8.28 7.71 3huwE1 THR 98 HA 0.00 0.20 0.68 -0.75 4.39 4.52 3huwE1 THR 98 HB 0.00 0.08 -0.12 -0.04 4.32 4.24 3huwE1 THR 98 HG23 0.00 -0.04 -0.16 -0.04 1.22 0.97 3huwE1 GLY 99 H 0.00 -0.10 -0.02 -0.55 8.43 7.77 3huwE1 GLY 99 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 3huwE1 GLY 99 HA3 0.00 0.21 0.67 -0.51 4.01 4.39 3huwE1 VAL 100 H 0.00 0.21 0.16 -0.55 8.24 8.06 3huwE1 VAL 100 HA 0.00 -0.01 0.51 -0.75 4.13 3.88 3huwE1 VAL 100 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 3huwE1 VAL 100 HG13 0.00 -0.04 -0.24 -0.04 0.97 0.65 3huwE1 VAL 100 HG23 0.00 0.09 -0.22 -0.04 0.95 0.78 3huwE1 ILE 101 H 0.00 0.66 0.33 -0.55 8.25 8.70 3huwE1 ILE 101 HA 0.00 0.13 0.95 -0.75 4.18 4.51 3huwE1 ILE 101 HB 0.00 -0.05 0.11 -0.04 1.89 1.92 3huwE1 ILE 101 HG12 0.00 -0.04 0.55 -0.04 1.49 1.96 3huwE1 ILE 101 HG13 0.00 -0.07 0.14 -0.04 1.21 1.25 3huwE1 ILE 101 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 3huwE1 ILE 101 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 3huwE1 ALA 102 H 0.00 0.36 0.08 -0.55 8.40 8.31 3huwE1 ALA 102 HA 0.00 0.17 0.56 -0.75 4.34 4.31 3huwE1 ALA 102 HB3 0.00 -0.03 -0.16 -0.04 1.41 1.18 3huwE1 GLY 103 H 0.01 0.07 0.09 -0.55 8.43 8.05 3huwE1 GLY 103 HA2 0.01 0.21 0.48 -0.51 4.01 4.20 3huwE1 GLY 103 HA3 0.01 0.01 0.38 -0.51 4.01 3.90 3huwE1 ALA 104 H 0.01 0.20 0.14 -0.55 8.40 8.20 3huwE1 ALA 104 HA 0.01 0.16 0.46 -0.75 4.34 4.21 3huwE1 ALA 104 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 3huwE1 VAL 105 H 0.01 -0.02 -0.79 -0.55 8.24 6.89 3huwE1 VAL 105 HA 0.02 0.27 0.85 -0.75 4.13 4.51 3huwE1 VAL 105 HB 0.02 -0.01 -0.05 -0.04 2.12 2.04 3huwE1 VAL 105 HG13 0.02 0.02 -0.34 -0.04 0.97 0.63 3huwE1 VAL 105 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.72 3huwE1 PRO 106 HA -0.00 0.14 0.31 -0.51 4.44 4.37 3huwE1 PRO 106 HB2 0.00 0.10 -0.10 -0.04 2.28 2.24 3huwE1 PRO 106 HB3 0.00 0.12 -0.00 -0.04 2.02 2.10 3huwE1 PRO 106 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 3huwE1 PRO 106 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 3huwE1 PRO 106 HD2 0.01 -0.45 -0.07 -0.04 3.68 3.14 3huwE1 PRO 106 HD3 0.01 0.25 0.02 -0.04 3.65 3.89 3huwE1 ARG 107 H 0.01 0.33 -0.37 -0.55 8.46 7.87 3huwE1 ARG 107 HA 0.00 0.07 0.30 -0.75 4.34 3.96 3huwE1 ARG 107 HB2 0.00 0.06 -0.07 -0.04 1.90 1.85 3huwE1 ARG 107 HB3 0.01 0.31 -0.02 -0.04 1.80 2.05 3huwE1 ARG 107 HG2 0.01 -0.13 -0.16 -0.04 1.67 1.35 3huwE1 ARG 107 HG3 0.01 -0.04 -0.34 -0.04 1.67 1.25 3huwE1 ARG 107 HD2 0.01 0.02 -0.07 -0.04 3.22 3.13 3huwE1 ARG 107 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 3huwE1 ALA 108 H 0.01 0.12 -0.36 -0.55 8.40 7.62 3huwE1 ALA 108 HA 0.01 0.02 0.24 -0.75 4.34 3.86 3huwE1 ALA 108 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 3huwE1 ILE 109 H -0.00 0.15 -1.16 -0.55 8.25 6.69 3huwE1 ILE 109 HA -0.01 0.07 0.65 -0.75 4.18 4.13 3huwE1 ILE 109 HB -0.01 0.10 0.05 -0.04 1.89 2.00 3huwE1 ILE 109 HG12 -0.03 -0.02 -0.13 -0.04 1.49 1.27 3huwE1 ILE 109 HG13 -0.01 0.03 -0.21 -0.04 1.21 0.97 3huwE1 ILE 109 HG23 -0.03 -0.01 -0.31 -0.04 0.93 0.54 3huwE1 ILE 109 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 3huwE1 LEU 110 H -0.00 0.85 0.23 -0.55 8.37 8.90 3huwE1 LEU 110 HA -0.00 -0.01 0.26 -0.75 4.35 3.85 3huwE1 LEU 110 HB2 -0.00 -0.00 0.10 -0.04 1.64 1.69 3huwE1 LEU 110 HB3 -0.00 -0.04 -0.15 -0.04 1.64 1.41 3huwE1 LEU 110 HG -0.01 0.05 -0.06 -0.04 1.64 1.59 3huwE1 LEU 110 HD13 -0.00 -0.02 -0.23 -0.04 0.93 0.63 3huwE1 LEU 110 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3huwE1 GLU 111 H 0.00 0.92 -0.28 -0.55 8.60 8.70 3huwE1 GLU 111 HA 0.01 0.17 0.51 -0.75 4.29 4.22 3huwE1 GLU 111 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.02 3huwE1 GLU 111 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 3huwE1 GLU 111 HG2 0.01 0.05 -0.07 -0.04 2.34 2.28 3huwE1 GLU 111 HG3 0.01 -0.04 -0.18 -0.04 2.34 2.08 3huwE1 LEU 112 H 0.01 0.28 -0.17 -0.55 8.37 7.94 3huwE1 LEU 112 HA 0.02 0.04 0.27 -0.75 4.35 3.93 3huwE1 LEU 112 HB2 -0.00 0.14 -0.04 -0.04 1.64 1.69 3huwE1 LEU 112 HB3 0.02 -0.23 0.13 -0.04 1.64 1.52 3huwE1 LEU 112 HG 0.00 0.36 0.14 -0.04 1.64 2.10 3huwE1 LEU 112 HD13 0.01 0.02 0.11 -0.04 0.93 1.03 3huwE1 LEU 112 HD23 0.02 -0.04 -0.07 -0.04 0.89 0.76 3huwE1 ALA 113 H 0.01 0.03 -1.69 -0.55 8.40 6.20 3huwE1 ALA 113 HA 0.01 0.05 0.36 -0.75 4.34 4.00 3huwE1 ALA 113 HB3 0.00 0.09 -0.02 -0.04 1.41 1.44 3huwE1 GLY 114 H 0.01 0.37 0.15 -0.55 8.43 8.42 3huwE1 GLY 114 HA2 0.02 0.10 0.29 -0.51 4.01 3.91 3huwE1 GLY 114 HA3 0.02 0.06 0.45 -0.51 4.01 4.03 3huwE1 VAL 115 H 0.01 0.13 0.21 -0.55 8.24 8.04 3huwE1 VAL 115 HA 0.01 0.08 0.42 -0.75 4.13 3.89 3huwE1 VAL 115 HB 0.00 -0.03 -0.15 -0.04 2.12 1.90 3huwE1 VAL 115 HG13 0.00 -0.06 -0.07 -0.04 0.97 0.80 3huwE1 VAL 115 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 3huwE1 THR 116 H 0.01 0.81 0.40 -0.55 8.28 8.95 3huwE1 THR 116 HA 0.01 0.18 1.02 -0.75 4.39 4.85 3huwE1 THR 116 HB 0.01 0.05 0.23 -0.04 4.32 4.57 3huwE1 THR 116 HG23 0.01 -0.05 -0.07 -0.04 1.22 1.07 3huwE1 ASP 117 H 0.00 0.42 0.30 -0.55 8.40 8.57 3huwE1 ASP 117 HA 0.00 0.05 0.39 -0.75 4.63 4.32 3huwE1 ASP 117 HB2 0.00 0.24 -0.06 -0.04 2.71 2.85 3huwE1 ASP 117 HB3 0.00 -0.06 0.08 -0.04 2.70 2.69 3huwE1 ILE 118 H 0.00 0.56 0.09 -0.55 8.25 8.34 3huwE1 ILE 118 HA -0.00 0.09 0.48 -0.75 4.18 3.99 3huwE1 ILE 118 HB -0.00 0.19 -0.07 -0.04 1.89 1.97 3huwE1 ILE 118 HG12 -0.01 -0.06 -0.19 -0.04 1.49 1.20 3huwE1 ILE 118 HG13 -0.01 0.08 -0.43 -0.04 1.21 0.81 3huwE1 ILE 118 HG23 -0.00 -0.04 -0.36 -0.04 0.93 0.49 3huwE1 ILE 118 HD13 -0.01 0.05 -0.16 -0.04 0.88 0.72 3huwE1 LEU 119 H -0.00 0.62 0.24 -0.55 8.37 8.68 3huwE1 LEU 119 HA -0.00 0.20 0.92 -0.75 4.35 4.72 3huwE1 LEU 119 HB2 -0.00 -0.01 0.19 -0.04 1.64 1.77 3huwE1 LEU 119 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 3huwE1 LEU 119 HG -0.00 -0.06 -0.05 -0.04 1.64 1.49 3huwE1 LEU 119 HD13 0.00 0.01 -0.02 -0.04 0.93 0.87 3huwE1 LEU 119 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 3huwE1 THR 120 H -0.00 0.54 0.37 -0.55 8.28 8.64 3huwE1 THR 120 HA -0.01 0.43 1.09 -0.75 4.39 5.15 3huwE1 THR 120 HB -0.00 -0.01 0.03 -0.04 4.32 4.30 3huwE1 THR 120 HG23 -0.00 0.03 -0.41 -0.04 1.22 0.80 3huwE1 LYS 121 H -0.00 0.40 0.26 -0.55 8.42 8.53 3huwE1 LYS 121 HA 0.00 0.08 0.83 -0.75 4.32 4.48 3huwE1 LYS 121 HB2 0.00 0.05 -0.18 -0.04 1.87 1.70 3huwE1 LYS 121 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 3huwE1 LYS 121 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.33 3huwE1 LYS 121 HG3 0.00 0.15 -0.24 -0.04 1.46 1.33 3huwE1 LYS 121 HD2 0.00 -0.08 0.20 -0.04 1.69 1.77 3huwE1 LYS 121 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 3huwE1 LYS 121 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3huwE1 LYS 121 HE3 0.00 0.15 0.07 -0.04 2.99 3.17 3huwE1 GLU 122 H 0.01 0.11 0.16 -0.55 8.60 8.33 3huwE1 GLU 122 HA 0.01 0.22 0.86 -0.75 4.29 4.63 3huwE1 GLU 122 HB2 0.01 -0.05 0.14 -0.04 2.09 2.14 3huwE1 GLU 122 HB3 0.01 0.12 0.00 -0.04 1.99 2.08 3huwE1 GLU 122 HG2 0.02 0.07 -0.01 -0.04 2.34 2.37 3huwE1 GLU 122 HG3 0.01 -0.12 -0.01 -0.04 2.34 2.18 3huwE1 LEU 123 H 0.01 0.89 0.47 -0.55 8.37 9.19 3huwE1 LEU 123 HA 0.00 0.11 0.76 -0.75 4.35 4.47 3huwE1 LEU 123 HB2 0.00 0.01 -0.03 -0.04 1.64 1.59 3huwE1 LEU 123 HB3 0.00 -0.08 0.08 -0.04 1.64 1.60 3huwE1 LEU 123 HG 0.00 0.02 -0.55 -0.04 1.64 1.07 3huwE1 LEU 123 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 3huwE1 LEU 123 HD23 0.00 0.05 -0.02 -0.04 0.89 0.89 3huwE1 GLY 124 H -0.00 0.08 0.12 -0.55 8.43 8.08 3huwE1 GLY 124 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 3huwE1 GLY 124 HA3 -0.00 0.26 0.49 -0.51 4.01 4.25 3huwE1 SER 125 H -0.01 0.19 -0.08 -0.55 8.46 8.02 3huwE1 SER 125 HA -0.00 0.02 0.35 -0.75 4.49 4.11 3huwE1 SER 125 HB2 -0.01 0.06 0.06 -0.04 3.95 4.01 3huwE1 SER 125 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 3huwE1 ARG 126 H 0.01 0.13 0.10 -0.55 8.46 8.14 3huwE1 ARG 126 HA 0.02 0.24 0.71 -0.75 4.34 4.55 3huwE1 ARG 126 HB2 0.01 -0.02 0.09 -0.04 1.90 1.93 3huwE1 ARG 126 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 3huwE1 ARG 126 HG2 0.01 0.02 -0.11 -0.04 1.67 1.55 3huwE1 ARG 126 HG3 0.01 0.16 -0.15 -0.04 1.67 1.65 3huwE1 ARG 126 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3huwE1 ARG 126 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 3huwE1 ASN 127 H 0.01 0.05 -0.46 -0.55 8.53 7.58 3huwE1 ASN 127 HA 0.02 0.15 0.43 -0.75 4.76 4.60 3huwE1 ASN 127 HB2 0.00 0.04 0.05 -0.04 2.88 2.93 3huwE1 ASN 127 HB3 0.02 -0.07 0.02 -0.04 2.79 2.71 3huwE1 ASN 127 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.01 3huwE1 ASN 127 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 3huwE1 PRO 128 HA 0.03 0.10 0.28 -0.51 4.44 4.34 3huwE1 PRO 128 HB2 0.06 -0.16 0.14 -0.04 2.28 2.27 3huwE1 PRO 128 HB3 0.04 0.10 0.04 -0.04 2.02 2.16 3huwE1 PRO 128 HG2 0.04 0.06 0.09 -0.04 2.03 2.18 3huwE1 PRO 128 HG3 0.03 0.13 0.11 -0.04 2.03 2.26 3huwE1 PRO 128 HD2 0.03 0.02 0.15 -0.04 3.68 3.84 3huwE1 PRO 128 HD3 0.02 0.20 0.27 -0.04 3.65 4.11 3huwE1 ILE 129 H 0.05 0.16 -0.05 -0.55 8.25 7.86 3huwE1 ILE 129 HA 0.07 0.07 0.25 -0.75 4.18 3.82 3huwE1 ILE 129 HB -0.02 -0.09 0.01 -0.04 1.89 1.76 3huwE1 ILE 129 HG12 0.12 0.04 -0.04 -0.04 1.49 1.58 3huwE1 ILE 129 HG13 0.09 -0.05 0.03 -0.04 1.21 1.23 3huwE1 ILE 129 HG23 -0.18 0.03 -0.21 -0.04 0.93 0.53 3huwE1 ILE 129 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 3huwE1 ASN 130 H 0.02 0.03 -0.35 -0.55 8.53 7.68 3huwE1 ASN 130 HA 0.12 0.01 0.29 -0.75 4.76 4.42 3huwE1 ASN 130 HB2 0.05 0.02 0.01 -0.04 2.88 2.92 3huwE1 ASN 130 HB3 0.13 0.09 -0.03 -0.04 2.79 2.94 3huwE1 ASN 130 HD21 -0.06 0.03 0.03 -0.04 7.03 7.00 3huwE1 ASN 130 HD22 -0.01 -0.09 0.09 -0.04 7.74 7.69 3huwE1 ILE 131 H 0.05 0.67 -0.13 -0.55 8.25 8.30 3huwE1 ILE 131 HA 0.06 -0.01 0.20 -0.75 4.18 3.68 3huwE1 ILE 131 HB 0.03 0.06 0.03 -0.04 1.89 1.97 3huwE1 ILE 131 HG12 0.04 0.50 -0.10 -0.04 1.49 1.88 3huwE1 ILE 131 HG13 0.03 -0.10 -0.19 -0.04 1.21 0.90 3huwE1 ILE 131 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.71 3huwE1 ILE 131 HD13 0.03 0.04 -0.01 -0.04 0.88 0.91 3huwE1 ALA 132 H 0.05 0.64 -0.39 -0.55 8.40 8.15 3huwE1 ALA 132 HA -0.00 -0.05 0.23 -0.75 4.34 3.77 3huwE1 ALA 132 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 3huwE1 TYR 133 H 0.19 0.40 0.03 -0.55 8.29 8.37 3huwE1 TYR 133 HA -0.27 -0.01 0.34 -0.75 4.56 3.85 3huwE1 TYR 133 HB2 -0.84 0.08 0.11 -0.04 3.06 2.37 3huwE1 TYR 133 HB3 -1.28 -0.02 -0.08 -0.04 2.98 1.56 3huwE1 TYR 133 HD2 -0.43 0.07 -0.02 -0.04 7.15 6.72 3huwE1 TYR 133 HE2 -0.28 -0.01 -0.05 -0.04 6.85 6.47 3huwE1 ALA 134 H 0.01 0.80 -0.21 -0.55 8.40 8.45 3huwE1 ALA 134 HA 0.12 -0.07 0.24 -0.75 4.34 3.87 3huwE1 ALA 134 HB3 0.12 0.03 -0.07 -0.04 1.41 1.45 3huwE1 THR 135 H -0.01 0.62 -0.45 -0.55 8.28 7.90 3huwE1 THR 135 HA -0.00 0.04 0.52 -0.75 4.39 4.19 3huwE1 THR 135 HB -0.02 0.21 0.16 -0.04 4.32 4.63 3huwE1 THR 135 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.93 3huwE1 MET 136 H -0.08 0.47 0.07 -0.55 8.47 8.38 3huwE1 MET 136 HA -0.06 0.01 0.34 -0.75 4.52 4.05 3huwE1 MET 136 HB2 -0.17 0.02 0.17 -0.04 2.15 2.13 3huwE1 MET 136 HB3 -0.12 0.03 -0.02 -0.04 2.03 1.88 3huwE1 MET 136 HG2 -0.16 0.07 -0.10 -0.04 2.63 2.39 3huwE1 MET 136 HG3 -0.21 0.01 -0.03 -0.04 2.56 2.29 3huwE1 MET 136 HE3 -0.09 -0.01 -0.22 -0.04 2.10 1.74 3huwE1 GLU 137 H -0.07 0.54 -0.09 -0.55 8.60 8.43 3huwE1 GLU 137 HA -0.01 0.02 0.24 -0.75 4.29 3.79 3huwE1 GLU 137 HB2 -0.01 0.13 -0.05 -0.04 2.09 2.12 3huwE1 GLU 137 HB3 0.05 -0.01 -0.10 -0.04 1.99 1.89 3huwE1 GLU 137 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 3huwE1 GLU 137 HG3 0.05 -0.06 -0.05 -0.04 2.34 2.24 3huwE1 ALA 138 H -0.01 0.19 -1.31 -0.55 8.40 6.72 3huwE1 ALA 138 HA 0.01 -0.02 0.50 -0.75 4.34 4.08 3huwE1 ALA 138 HB3 -0.01 0.09 0.20 -0.04 1.41 1.65 3huwE1 LEU 139 H -0.02 0.56 0.14 -0.55 8.37 8.51 3huwE1 LEU 139 HA -0.01 -0.03 0.35 -0.75 4.35 3.91 3huwE1 LEU 139 HB2 -0.02 0.10 0.16 -0.04 1.64 1.84 3huwE1 LEU 139 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.50 3huwE1 LEU 139 HG -0.02 0.15 0.05 -0.04 1.64 1.79 3huwE1 LEU 139 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 3huwE1 LEU 139 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.74 3huwE1 ARG 140 H -0.01 0.59 -0.06 -0.55 8.46 8.42 3huwE1 ARG 140 HA 0.00 0.02 0.30 -0.75 4.34 3.91 3huwE1 ARG 140 HB2 -0.02 0.02 -0.01 -0.04 1.90 1.85 3huwE1 ARG 140 HB3 0.00 0.04 -0.09 -0.04 1.80 1.71 3huwE1 ARG 140 HG2 0.00 0.01 0.12 -0.04 1.67 1.77 3huwE1 ARG 140 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.68 3huwE1 ARG 140 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3huwE1 ARG 140 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 3huwE1 GLN 141 H 0.02 0.39 -1.15 -0.55 8.47 7.18 3huwE1 GLN 141 HA 0.04 0.11 0.87 -0.75 4.36 4.62 3huwE1 GLN 141 HB2 0.03 0.14 0.05 -0.04 2.15 2.33 3huwE1 GLN 141 HB3 0.04 -0.14 0.14 -0.04 2.02 2.02 3huwE1 GLN 141 HG2 0.03 -0.02 -0.23 -0.04 2.40 2.14 3huwE1 GLN 141 HG3 0.02 0.62 -0.00 -0.04 2.39 2.99 3huwE1 GLN 141 HE21 0.03 -0.08 -0.00 -0.04 6.97 6.88 3huwE1 GLN 141 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 3huwE1 LEU 142 H 0.04 0.84 0.23 -0.55 8.37 8.94 3huwE1 LEU 142 HA 0.26 -0.01 0.62 -0.75 4.35 4.45 3huwE1 LEU 142 HB2 0.05 0.06 0.19 -0.04 1.64 1.90 3huwE1 LEU 142 HB3 0.11 -0.07 0.10 -0.04 1.64 1.74 3huwE1 LEU 142 HG 0.01 0.15 0.24 -0.04 1.64 2.01 3huwE1 LEU 142 HD13 0.01 -0.04 0.01 -0.04 0.93 0.86 3huwE1 LEU 142 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 3huwE1 ARG 143 H 0.29 0.16 0.23 -0.55 8.46 8.58 3huwE1 ARG 143 HA 0.01 0.18 0.76 -0.75 4.34 4.55 3huwE1 ARG 143 HB2 -0.18 -0.04 -0.04 -0.04 1.90 1.60 3huwE1 ARG 143 HB3 -0.06 -0.07 0.01 -0.04 1.80 1.64 3huwE1 ARG 143 HG2 0.04 0.17 -0.36 -0.04 1.67 1.48 3huwE1 ARG 143 HG3 -0.02 -0.03 -0.08 -0.04 1.67 1.50 3huwE1 ARG 143 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 3huwE1 ARG 143 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.03 3huwE1 THR 144 H -0.03 0.15 0.11 -0.55 8.28 7.97 3huwE1 THR 144 HA -0.02 0.26 0.99 -0.75 4.39 4.87 3huwE1 THR 144 HB -0.00 0.00 0.09 -0.04 4.32 4.36 3huwE1 THR 144 HG23 0.02 0.07 -0.12 -0.04 1.22 1.14 3huwE1 LYS 145 H -0.03 0.25 0.13 -0.55 8.42 8.22 3huwE1 LYS 145 HA -0.05 0.08 0.31 -0.75 4.32 3.91 3huwE1 LYS 145 HB2 -0.01 0.02 0.18 -0.04 1.87 2.02 3huwE1 LYS 145 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 3huwE1 LYS 145 HG2 -0.02 0.03 0.07 -0.04 1.46 1.49 3huwE1 LYS 145 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 3huwE1 LYS 145 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3huwE1 LYS 145 HD3 -0.03 -0.03 0.13 -0.04 1.68 1.71 3huwE1 LYS 145 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 3huwE1 LYS 145 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3huwE1 ALA 146 H -0.01 0.03 -0.40 -0.55 8.40 7.47 3huwE1 ALA 146 HA -0.01 0.09 0.33 -0.75 4.34 4.00 3huwE1 ALA 146 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 3huwE1 ASP 147 H -0.01 0.10 0.07 -0.55 8.40 8.01 3huwE1 ASP 147 HA -0.01 0.04 0.33 -0.75 4.63 4.24 3huwE1 ASP 147 HB2 -0.01 0.06 0.08 -0.04 2.71 2.81 3huwE1 ASP 147 HB3 -0.00 0.01 0.13 -0.04 2.70 2.80 3huwE1 VAL 148 H -0.03 0.59 -0.57 -0.55 8.24 7.68 3huwE1 VAL 148 HA -0.03 0.02 0.38 -0.75 4.13 3.75 3huwE1 VAL 148 HB -0.05 0.14 -0.00 -0.04 2.12 2.17 3huwE1 VAL 148 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 3huwE1 VAL 148 HG23 -0.10 -0.04 -0.15 -0.04 0.95 0.62 3huwE1 GLU 149 H -0.02 0.74 0.14 -0.55 8.60 8.91 3huwE1 GLU 149 HA -0.01 0.01 0.48 -0.75 4.29 4.02 3huwE1 GLU 149 HB2 -0.01 0.11 0.17 -0.04 2.09 2.32 3huwE1 GLU 149 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.00 3huwE1 GLU 149 HG2 -0.02 0.41 0.23 -0.04 2.34 2.92 3huwE1 GLU 149 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.25 3huwE1 ARG 150 H -0.01 0.21 -0.46 -0.55 8.46 7.65 3huwE1 ARG 150 HA -0.01 0.02 0.32 -0.75 4.34 3.92 3huwE1 ARG 150 HB2 -0.01 -0.11 0.01 -0.04 1.90 1.76 3huwE1 ARG 150 HB3 -0.01 0.34 0.16 -0.04 1.80 2.25 3huwE1 ARG 150 HG2 -0.00 0.03 -0.07 -0.04 1.67 1.59 3huwE1 ARG 150 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.63 3huwE1 ARG 150 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 3huwE1 ARG 150 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 3huwE1 LEU 151 H -0.01 0.45 -0.52 -0.55 8.37 7.74 3huwE1 LEU 151 HA -0.00 0.06 0.66 -0.75 4.35 4.31 3huwE1 LEU 151 HB2 -0.01 0.20 0.11 -0.04 1.64 1.90 3huwE1 LEU 151 HB3 -0.00 -0.09 0.12 -0.04 1.64 1.63 3huwE1 LEU 151 HG -0.01 0.20 0.07 -0.04 1.64 1.86 3huwE1 LEU 151 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 3huwE1 LEU 151 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 3huwE1 ARG 152 H -0.01 0.44 -0.36 -0.55 8.46 7.98 3huwE1 ARG 152 HA -0.00 0.11 0.82 -0.75 4.34 4.51 3huwE1 ARG 152 HB2 -0.01 0.04 0.23 -0.04 1.90 2.13 3huwE1 ARG 152 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.88 3huwE1 ARG 152 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.57 3huwE1 ARG 152 HG3 -0.01 -0.01 -0.19 -0.04 1.67 1.42 3huwE1 ARG 152 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3huwE1 ARG 152 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3huwE1 LYS 153 H -0.00 0.17 -0.45 -0.55 8.42 7.58 3huwE1 LYS 153 HA -0.00 0.09 0.51 -0.75 4.32 4.16 3huwE1 LYS 153 HB2 -0.00 -0.10 0.17 -0.04 1.87 1.89 3huwE1 LYS 153 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.83 3huwE1 LYS 153 HG2 -0.00 0.17 -0.07 -0.04 1.46 1.52 3huwE1 LYS 153 HG3 -0.00 -0.07 0.07 -0.04 1.46 1.42 3huwE1 LYS 153 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 3huwE1 LYS 153 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 3huwE1 LYS 153 HE2 -0.00 0.08 0.14 -0.04 2.99 3.17 3huwE1 LYS 153 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 3huwE1 GLY 154 H -0.00 0.15 0.01 -0.55 8.43 8.04 3huwE1 GLY 154 HA2 -0.00 -0.08 0.11 -0.51 4.01 3.53 3huwE1 GLY 154 HA3 -0.00 0.05 0.46 -0.51 4.01 4.01