============================================================================= 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 -112.550 -82.295 -28.005 -99.200 -91.000 PHE 22 1.000 -119.400 -67.673 0.990 -99.200 -91.000 PHE 24 1.000 -118.625 -72.673 -4.544 -99.200 -91.000 PHE 41 1.000 -112.939 -68.393 -14.265 -99.200 -91.000 TYR 56 0.840 -121.900 -74.713 -23.841 -99.200 -91.000 TYR 57 0.840 -119.316 -70.858 -20.637 -99.200 -91.000 HIS 74 0.900 -92.550 -70.175 -33.390 -99.200 -91.000 PHE 80 1.000 -104.846 -62.251 -20.777 -99.200 -91.000 TYR 129 0.840 -108.360 -66.442 -19.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wriE1 ASP 5 HA 0.11 -0.13 0.15 -0.75 4.63 4.01 2wriE1 ASP 5 HB2 -0.01 -0.00 -0.04 -0.04 2.71 2.62 2wriE1 ASP 5 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.60 2wriE1 PHE 6 H 0.28 0.00 -0.09 -0.55 8.34 7.98 2wriE1 PHE 6 HA 0.01 0.22 0.88 -0.75 4.62 4.97 2wriE1 PHE 6 HB2 0.01 -0.29 0.17 -0.04 3.15 3.00 2wriE1 PHE 6 HB3 0.01 0.22 -0.25 -0.04 3.06 2.99 2wriE1 PHE 6 HD2 0.01 -0.10 -0.21 -0.04 7.28 6.95 2wriE1 PHE 6 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 2wriE1 PHE 6 HZ 0.01 -0.00 -0.11 -0.04 7.32 7.18 2wriE1 GLU 7 H 0.23 -0.11 0.37 -0.55 8.60 8.54 2wriE1 GLU 7 HA 0.07 0.22 1.01 -0.75 4.29 4.84 2wriE1 GLU 7 HB2 0.07 0.07 -0.03 -0.04 2.09 2.16 2wriE1 GLU 7 HB3 0.08 -0.14 0.14 -0.04 1.99 2.03 2wriE1 GLU 7 HG2 0.04 -0.07 -0.18 -0.04 2.34 2.08 2wriE1 GLU 7 HG3 0.04 0.05 -0.45 -0.04 2.34 1.95 2wriE1 GLU 8 H 0.08 -0.25 0.32 -0.55 8.60 8.20 2wriE1 GLU 8 HA 0.03 0.14 0.69 -0.75 4.29 4.39 2wriE1 GLU 8 HB2 0.07 -0.08 -0.06 -0.04 2.09 1.98 2wriE1 GLU 8 HB3 0.05 0.18 0.04 -0.04 1.99 2.21 2wriE1 GLU 8 HG2 0.03 -0.03 -0.19 -0.04 2.34 2.11 2wriE1 GLU 8 HG3 0.04 0.04 0.00 -0.04 2.34 2.38 2wriE1 LYS 9 H 0.02 0.33 0.02 -0.55 8.42 8.23 2wriE1 LYS 9 HA 0.02 0.18 0.85 -0.75 4.32 4.61 2wriE1 LYS 9 HB2 0.02 -0.00 -0.13 -0.04 1.87 1.71 2wriE1 LYS 9 HB3 0.01 -0.07 -0.00 -0.04 1.79 1.69 2wriE1 LYS 9 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 2wriE1 LYS 9 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 2wriE1 LYS 9 HD2 0.01 0.01 -0.06 -0.04 1.69 1.62 2wriE1 LYS 9 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.57 2wriE1 LYS 9 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2wriE1 LYS 9 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2wriE1 MET 10 H 0.02 0.21 0.14 -0.55 8.47 8.29 2wriE1 MET 10 HA 0.02 -0.01 1.15 -0.75 4.52 4.93 2wriE1 MET 10 HB2 0.02 0.03 -0.03 -0.04 2.15 2.14 2wriE1 MET 10 HB3 0.02 0.01 0.13 -0.04 2.03 2.15 2wriE1 MET 10 HG2 0.03 0.07 -0.34 -0.04 2.63 2.36 2wriE1 MET 10 HG3 0.03 -0.06 -0.15 -0.04 2.56 2.34 2wriE1 MET 10 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2wriE1 ILE 11 H 0.02 0.24 0.34 -0.55 8.25 8.31 2wriE1 ILE 11 HA 0.01 0.07 0.44 -0.75 4.18 3.95 2wriE1 ILE 11 HB 0.01 0.07 0.34 -0.04 1.89 2.28 2wriE1 ILE 11 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.45 2wriE1 ILE 11 HG13 -0.00 0.03 0.08 -0.04 1.21 1.28 2wriE1 ILE 11 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2wriE1 ILE 11 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 2wriE1 LEU 12 H 0.03 0.08 0.21 -0.55 8.37 8.14 2wriE1 LEU 12 HA 0.03 0.34 1.06 -0.75 4.35 5.02 2wriE1 LEU 12 HB2 0.04 0.02 0.15 -0.04 1.64 1.81 2wriE1 LEU 12 HB3 0.02 -0.02 0.02 -0.04 1.64 1.61 2wriE1 LEU 12 HG 0.01 -0.06 -0.01 -0.04 1.64 1.53 2wriE1 LEU 12 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 2wriE1 LEU 12 HD23 0.07 0.01 -0.24 -0.04 0.89 0.69 2wriE1 ILE 13 H 0.06 0.30 0.23 -0.55 8.25 8.29 2wriE1 ILE 13 HA 0.11 0.25 0.88 -0.75 4.18 4.67 2wriE1 ILE 13 HB 0.06 -0.01 0.06 -0.04 1.89 1.96 2wriE1 ILE 13 HG12 0.05 0.00 0.01 -0.04 1.49 1.52 2wriE1 ILE 13 HG13 0.05 -0.01 -0.65 -0.04 1.21 0.56 2wriE1 ILE 13 HG23 0.12 -0.00 -0.12 -0.04 0.93 0.89 2wriE1 ILE 13 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 2wriE1 ARG 14 H 0.14 0.54 0.39 -0.55 8.46 8.98 2wriE1 ARG 14 HA 0.09 0.18 0.90 -0.75 4.34 4.75 2wriE1 ARG 14 HB2 0.06 0.01 0.04 -0.04 1.90 1.98 2wriE1 ARG 14 HB3 0.08 0.01 -0.17 -0.04 1.80 1.68 2wriE1 ARG 14 HG2 0.17 0.04 0.01 -0.04 1.67 1.84 2wriE1 ARG 14 HG3 0.10 -0.03 -0.23 -0.04 1.67 1.47 2wriE1 ARG 14 HD2 0.07 0.03 -0.10 -0.04 3.22 3.17 2wriE1 ARG 14 HD3 0.08 -0.04 -0.09 -0.04 3.22 3.14 2wriE1 ARG 15 H 0.04 0.21 0.13 -0.55 8.46 8.29 2wriE1 ARG 15 HA -0.23 0.22 1.23 -0.75 4.34 4.81 2wriE1 ARG 15 HB2 -0.02 -0.06 -0.02 -0.04 1.90 1.76 2wriE1 ARG 15 HB3 -0.06 -0.01 0.23 -0.04 1.80 1.92 2wriE1 ARG 15 HG2 -0.39 0.23 -0.06 -0.04 1.67 1.41 2wriE1 ARG 15 HG3 -2.05 -0.07 -0.04 -0.04 1.67 -0.53 2wriE1 ARG 15 HD2 -0.57 -0.02 -0.00 -0.04 3.22 2.59 2wriE1 ARG 15 HD3 -0.16 -0.03 0.01 -0.04 3.22 3.00 2wriE1 THR 16 H -0.08 0.20 0.16 -0.55 8.28 8.01 2wriE1 THR 16 HA -0.01 0.07 0.48 -0.75 4.39 4.18 2wriE1 THR 16 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 2wriE1 THR 16 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 2wriE1 ALA 17 H -0.07 0.20 0.16 -0.55 8.40 8.14 2wriE1 ALA 17 HA -0.22 0.18 0.63 -0.75 4.34 4.18 2wriE1 ALA 17 HB3 -0.39 0.02 -0.16 -0.04 1.41 0.85 2wriE1 ARG 18 H -0.21 0.63 0.31 -0.55 8.46 8.63 2wriE1 ARG 18 HA -0.09 0.13 0.87 -0.75 4.34 4.50 2wriE1 ARG 18 HB2 -0.05 -0.01 0.13 -0.04 1.90 1.92 2wriE1 ARG 18 HB3 -0.07 -0.03 -0.03 -0.04 1.80 1.63 2wriE1 ARG 18 HG2 -0.09 0.04 0.02 -0.04 1.67 1.59 2wriE1 ARG 18 HG3 -0.06 0.10 -0.24 -0.04 1.67 1.43 2wriE1 ARG 18 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.11 2wriE1 ARG 18 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.08 2wriE1 MET 19 H -0.06 0.15 0.20 -0.55 8.47 8.21 2wriE1 MET 19 HA -0.09 0.26 1.09 -0.75 4.52 5.02 2wriE1 MET 19 HB2 -0.04 -0.02 0.05 -0.04 2.15 2.09 2wriE1 MET 19 HB3 -0.04 -0.02 -0.05 -0.04 2.03 1.88 2wriE1 MET 19 HG2 -0.07 -0.04 -0.18 -0.04 2.63 2.29 2wriE1 MET 19 HG3 -0.05 -0.00 -0.06 -0.04 2.56 2.41 2wriE1 MET 19 HE3 -0.04 -0.01 -0.09 -0.04 2.10 1.93 2wriE1 GLN 20 H -0.05 0.64 0.18 -0.55 8.47 8.70 2wriE1 GLN 20 HA -0.02 0.00 0.59 -0.75 4.36 4.18 2wriE1 GLN 20 HB2 -0.03 0.06 -0.13 -0.04 2.15 2.01 2wriE1 GLN 20 HB3 -0.03 0.02 -0.09 -0.04 2.02 1.87 2wriE1 GLN 20 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 2wriE1 GLN 20 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.29 2wriE1 GLN 20 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 2wriE1 GLN 20 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.56 2wriE1 ALA 21 H -0.01 0.11 0.12 -0.55 8.40 8.06 2wriE1 ALA 21 HA -0.01 -0.05 0.42 -0.75 4.34 3.95 2wriE1 ALA 21 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2wriE1 GLY 22 H -0.01 0.04 0.21 -0.55 8.43 8.13 2wriE1 GLY 22 HA2 0.00 -0.05 0.38 -0.51 4.01 3.84 2wriE1 GLY 22 HA3 -0.00 0.24 0.95 -0.51 4.01 4.69 2wriE1 GLY 23 H -0.02 0.35 0.08 -0.55 8.43 8.29 2wriE1 GLY 23 HA2 -0.02 -0.06 0.28 -0.51 4.01 3.71 2wriE1 GLY 23 HA3 -0.00 0.22 0.94 -0.51 4.01 4.66 2wriE1 ARG 24 H -0.05 0.14 0.18 -0.55 8.46 8.18 2wriE1 ARG 24 HA -0.17 0.26 1.07 -0.75 4.34 4.74 2wriE1 ARG 24 HB2 -0.55 0.04 -0.04 -0.04 1.90 1.31 2wriE1 ARG 24 HB3 -0.20 -0.04 -0.05 -0.04 1.80 1.47 2wriE1 ARG 24 HG2 -0.06 -0.07 0.16 -0.04 1.67 1.66 2wriE1 ARG 24 HG3 -0.46 0.01 -0.05 -0.04 1.67 1.13 2wriE1 ARG 24 HD2 0.09 0.00 -0.01 -0.04 3.22 3.26 2wriE1 ARG 24 HD3 -0.14 0.02 -0.06 -0.04 3.22 3.00 2wriE1 ARG 25 H -0.25 0.68 0.31 -0.55 8.46 8.64 2wriE1 ARG 25 HA -0.02 0.10 0.86 -0.75 4.34 4.52 2wriE1 ARG 25 HB2 -0.05 0.01 -0.10 -0.04 1.90 1.72 2wriE1 ARG 25 HB3 -0.07 -0.03 0.09 -0.04 1.80 1.75 2wriE1 ARG 25 HG2 0.01 0.03 -0.04 -0.04 1.67 1.64 2wriE1 ARG 25 HG3 0.04 -0.02 0.07 -0.04 1.67 1.72 2wriE1 ARG 25 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2wriE1 ARG 25 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2wriE1 PHE 26 H 0.32 0.10 0.10 -0.55 8.34 8.31 2wriE1 PHE 26 HA -0.11 0.17 0.76 -0.75 4.62 4.69 2wriE1 PHE 26 HB2 -0.11 -0.02 0.08 -0.04 3.15 3.06 2wriE1 PHE 26 HB3 -0.35 -0.04 0.21 -0.04 3.06 2.83 2wriE1 PHE 26 HD2 -0.09 0.08 -0.01 -0.04 7.28 7.22 2wriE1 PHE 26 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.31 2wriE1 PHE 26 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 2wriE1 ARG 27 H -0.20 0.38 0.19 -0.55 8.46 8.28 2wriE1 ARG 27 HA 0.07 0.03 0.36 -0.75 4.34 4.05 2wriE1 ARG 27 HB2 0.01 0.26 0.00 -0.04 1.90 2.13 2wriE1 ARG 27 HB3 -0.04 -0.08 -0.32 -0.04 1.80 1.32 2wriE1 ARG 27 HG2 0.01 -0.00 -0.31 -0.04 1.67 1.33 2wriE1 ARG 27 HG3 0.06 -0.07 -0.16 -0.04 1.67 1.46 2wriE1 ARG 27 HD2 0.00 -0.03 -0.17 -0.04 3.22 2.98 2wriE1 ARG 27 HD3 0.01 -0.01 -0.16 -0.04 3.22 3.02 2wriE1 PHE 28 H 0.28 0.54 0.20 -0.55 8.34 8.81 2wriE1 PHE 28 HA 0.03 0.26 1.31 -0.75 4.62 5.47 2wriE1 PHE 28 HB2 -0.00 -0.02 -0.10 -0.04 3.15 2.98 2wriE1 PHE 28 HB3 0.00 0.03 0.06 -0.04 3.06 3.11 2wriE1 PHE 28 HD2 0.02 0.08 -0.20 -0.04 7.28 7.14 2wriE1 PHE 28 HE2 -0.01 0.09 -0.05 -0.04 7.38 7.38 2wriE1 PHE 28 HZ -0.08 0.04 -0.02 -0.04 7.32 7.22 2wriE1 GLY 29 H 0.14 0.51 0.38 -0.55 8.43 8.92 2wriE1 GLY 29 HA2 -0.21 0.38 1.12 -0.51 4.01 4.80 2wriE1 GLY 29 HA3 -0.14 -0.03 0.31 -0.51 4.01 3.63 2wriE1 ALA 30 H -0.25 0.75 0.34 -0.55 8.40 8.69 2wriE1 ALA 30 HA 0.09 0.23 1.08 -0.75 4.34 4.99 2wriE1 ALA 30 HB3 0.02 0.01 -0.12 -0.04 1.41 1.29 2wriE1 LEU 31 H 0.15 0.61 0.18 -0.55 8.37 8.77 2wriE1 LEU 31 HA 0.33 0.24 0.95 -0.75 4.35 5.12 2wriE1 LEU 31 HB2 0.23 -0.05 -0.01 -0.04 1.64 1.77 2wriE1 LEU 31 HB3 0.07 -0.17 0.27 -0.04 1.64 1.77 2wriE1 LEU 31 HG -0.22 -0.10 -0.06 -0.04 1.64 1.23 2wriE1 LEU 31 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 2wriE1 LEU 31 HD23 -0.07 0.06 -0.11 -0.04 0.89 0.73 2wriE1 VAL 32 H 0.10 0.54 0.21 -0.55 8.24 8.54 2wriE1 VAL 32 HA 0.04 -0.05 1.10 -0.75 4.13 4.46 2wriE1 VAL 32 HB 0.06 -0.02 -0.10 -0.04 2.12 2.01 2wriE1 VAL 32 HG13 0.03 0.05 -0.20 -0.04 0.97 0.81 2wriE1 VAL 32 HG23 0.04 0.01 -0.16 -0.04 0.95 0.81 2wriE1 VAL 33 H 0.02 0.53 0.48 -0.55 8.24 8.71 2wriE1 VAL 33 HA -0.01 0.25 0.96 -0.75 4.13 4.58 2wriE1 VAL 33 HB -0.00 0.11 0.12 -0.04 2.12 2.31 2wriE1 VAL 33 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.88 2wriE1 VAL 33 HG23 -0.01 -0.04 -0.09 -0.04 0.95 0.77 2wriE1 VAL 34 H -0.04 0.49 0.34 -0.55 8.24 8.48 2wriE1 VAL 34 HA -0.00 -0.17 0.77 -0.75 4.13 3.98 2wriE1 VAL 34 HB -0.02 0.11 -0.23 -0.04 2.12 1.94 2wriE1 VAL 34 HG13 -0.20 0.05 -0.18 -0.04 0.97 0.60 2wriE1 VAL 34 HG23 -0.00 0.01 0.10 -0.04 0.95 1.01 2wriE1 GLY 35 H 0.04 -0.04 0.37 -0.55 8.43 8.25 2wriE1 GLY 35 HA2 -0.09 0.38 0.80 -0.51 4.01 4.59 2wriE1 GLY 35 HA3 0.00 0.16 0.48 -0.51 4.01 4.15 2wriE1 ASP 36 H 0.12 0.13 0.38 -0.55 8.40 8.48 2wriE1 ASP 36 HA 0.14 0.21 0.99 -0.75 4.63 5.21 2wriE1 ASP 36 HB2 0.08 0.06 0.06 -0.04 2.71 2.86 2wriE1 ASP 36 HB3 0.30 0.08 -0.02 -0.04 2.70 3.02 2wriE1 ARG 37 H 0.06 0.12 0.16 -0.55 8.46 8.24 2wriE1 ARG 37 HA 0.03 0.03 -0.08 -0.75 4.34 3.56 2wriE1 ARG 37 HB2 0.03 0.30 0.52 -0.04 1.90 2.70 2wriE1 ARG 37 HB3 0.02 -0.03 0.22 -0.04 1.80 1.97 2wriE1 ARG 37 HG2 0.02 0.15 -0.10 -0.04 1.67 1.70 2wriE1 ARG 37 HG3 0.04 -0.13 -0.70 -0.04 1.67 0.83 2wriE1 ARG 37 HD2 0.02 0.08 -0.03 -0.04 3.22 3.25 2wriE1 ARG 37 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2wriE1 GLN 38 H 0.05 -0.06 -0.05 -0.55 8.47 7.87 2wriE1 GLN 38 HA 0.02 0.23 0.90 -0.75 4.36 4.75 2wriE1 GLN 38 HB2 0.04 -0.04 -0.03 -0.04 2.15 2.07 2wriE1 GLN 38 HB3 0.02 0.01 0.16 -0.04 2.02 2.17 2wriE1 GLN 38 HG2 0.02 0.05 -0.26 -0.04 2.40 2.16 2wriE1 GLN 38 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.31 2wriE1 GLN 38 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 2wriE1 GLN 38 HE22 0.01 0.03 -0.07 -0.04 7.69 7.61 2wriE1 GLY 39 H 0.03 0.08 0.08 -0.55 8.43 8.08 2wriE1 GLY 39 HA2 0.01 0.15 0.42 -0.51 4.01 4.09 2wriE1 GLY 39 HA3 0.02 0.20 0.99 -0.51 4.01 4.70 2wriE1 ARG 40 H 0.04 -0.08 0.20 -0.55 8.46 8.07 2wriE1 ARG 40 HA 0.01 0.33 0.86 -0.75 4.34 4.79 2wriE1 ARG 40 HB2 0.16 -0.14 0.06 -0.04 1.90 1.93 2wriE1 ARG 40 HB3 0.07 0.05 -0.02 -0.04 1.80 1.87 2wriE1 ARG 40 HG2 0.05 0.05 -0.02 -0.04 1.67 1.72 2wriE1 ARG 40 HG3 0.06 0.06 -0.40 -0.04 1.67 1.36 2wriE1 ARG 40 HD2 0.09 0.01 -0.08 -0.04 3.22 3.20 2wriE1 ARG 40 HD3 0.17 -0.04 -0.10 -0.04 3.22 3.21 2wriE1 VAL 41 H -0.03 0.40 0.23 -0.55 8.24 8.28 2wriE1 VAL 41 HA -0.09 0.29 1.26 -0.75 4.13 4.84 2wriE1 VAL 41 HB -0.04 0.00 -0.09 -0.04 2.12 1.95 2wriE1 VAL 41 HG13 -0.02 0.06 -0.35 -0.04 0.97 0.61 2wriE1 VAL 41 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.81 2wriE1 GLY 42 H -0.10 0.53 0.43 -0.55 8.43 8.74 2wriE1 GLY 42 HA2 -0.06 0.18 0.93 -0.51 4.01 4.54 2wriE1 GLY 42 HA3 -0.12 0.16 0.24 -0.51 4.01 3.79 2wriE1 LEU 43 H -0.00 0.44 0.24 -0.55 8.37 8.50 2wriE1 LEU 43 HA 0.01 0.19 1.11 -0.75 4.35 4.91 2wriE1 LEU 43 HB2 -0.00 -0.03 -0.15 -0.04 1.64 1.42 2wriE1 LEU 43 HB3 0.06 0.01 0.07 -0.04 1.64 1.73 2wriE1 LEU 43 HG 0.03 -0.02 -0.34 -0.04 1.64 1.27 2wriE1 LEU 43 HD13 -0.02 0.04 -0.11 -0.04 0.93 0.80 2wriE1 LEU 43 HD23 -0.11 -0.02 -0.21 -0.04 0.89 0.50 2wriE1 GLY 44 H 0.06 0.69 0.30 -0.55 8.43 8.94 2wriE1 GLY 44 HA2 0.13 0.17 0.88 -0.51 4.01 4.68 2wriE1 GLY 44 HA3 0.13 0.12 0.21 -0.51 4.01 3.97 2wriE1 PHE 45 H 0.12 0.26 0.13 -0.55 8.34 8.31 2wriE1 PHE 45 HA 0.00 0.31 1.18 -0.75 4.62 5.36 2wriE1 PHE 45 HB2 -0.02 -0.01 -0.10 -0.04 3.15 2.98 2wriE1 PHE 45 HB3 0.01 0.00 0.13 -0.04 3.06 3.17 2wriE1 PHE 45 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.05 2wriE1 PHE 45 HE2 0.01 -0.02 -0.26 -0.04 7.38 7.07 2wriE1 PHE 45 HZ 0.01 -0.03 -0.15 -0.04 7.32 7.10 2wriE1 GLY 46 H -0.21 0.55 0.34 -0.55 8.43 8.56 2wriE1 GLY 46 HA2 -0.25 0.24 1.08 -0.51 4.01 4.57 2wriE1 GLY 46 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.78 2wriE1 LYS 47 H -0.13 0.26 0.22 -0.55 8.42 8.22 2wriE1 LYS 47 HA -0.12 0.34 1.21 -0.75 4.32 5.00 2wriE1 LYS 47 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.86 2wriE1 LYS 47 HB3 -0.05 0.04 0.02 -0.04 1.79 1.76 2wriE1 LYS 47 HG2 -0.09 -0.01 -0.13 -0.04 1.46 1.19 2wriE1 LYS 47 HG3 -0.58 -0.00 -0.42 -0.04 1.46 0.41 2wriE1 LYS 47 HD2 -0.11 0.01 -0.17 -0.04 1.69 1.39 2wriE1 LYS 47 HD3 -0.21 -0.01 -0.05 -0.04 1.68 1.37 2wriE1 LYS 47 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 2wriE1 LYS 47 HE3 0.08 -0.02 -0.07 -0.04 2.99 2.94 2wriE1 ALA 48 H 0.07 0.54 0.32 -0.55 8.40 8.78 2wriE1 ALA 48 HA 0.05 0.21 0.63 -0.75 4.34 4.48 2wriE1 ALA 48 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 2wriE1 PRO 49 HA 0.18 0.09 0.42 -0.51 4.44 4.62 2wriE1 PRO 49 HB2 0.07 0.01 -0.00 -0.04 2.28 2.32 2wriE1 PRO 49 HB3 0.09 0.08 0.13 -0.04 2.02 2.27 2wriE1 PRO 49 HG2 0.05 0.07 0.08 -0.04 2.03 2.19 2wriE1 PRO 49 HG3 0.06 0.08 0.10 -0.04 2.03 2.23 2wriE1 PRO 49 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 2wriE1 PRO 49 HD3 0.06 0.18 0.25 -0.04 3.65 4.10 2wriE1 GLU 50 H 0.07 0.06 -0.70 -0.55 8.60 7.49 2wriE1 GLU 50 HA -0.16 0.19 0.74 -0.75 4.29 4.30 2wriE1 GLU 50 HB2 -0.01 0.12 -0.23 -0.04 2.09 1.93 2wriE1 GLU 50 HB3 -0.04 -0.12 -0.03 -0.04 1.99 1.76 2wriE1 GLU 50 HG2 -0.07 0.07 -0.01 -0.04 2.34 2.29 2wriE1 GLU 50 HG3 -0.13 -0.09 -0.08 -0.04 2.34 2.00 2wriE1 VAL 51 H -0.77 0.23 0.08 -0.55 8.24 7.23 2wriE1 VAL 51 HA -0.20 0.02 0.29 -0.75 4.13 3.50 2wriE1 VAL 51 HB -0.26 0.09 0.09 -0.04 2.12 1.99 2wriE1 VAL 51 HG13 -0.10 0.01 -0.10 -0.04 0.97 0.74 2wriE1 VAL 51 HG23 -0.99 0.01 0.06 -0.04 0.95 -0.01 2wriE1 PRO 52 HA -0.05 0.10 0.32 -0.51 4.44 4.30 2wriE1 PRO 52 HB2 -0.06 -0.04 -0.01 -0.04 2.28 2.14 2wriE1 PRO 52 HB3 -0.04 0.10 0.01 -0.04 2.02 2.05 2wriE1 PRO 52 HG2 -0.08 0.08 0.02 -0.04 2.03 2.01 2wriE1 PRO 52 HG3 -0.08 0.09 0.04 -0.04 2.03 2.04 2wriE1 PRO 52 HD2 -0.17 0.01 -0.07 -0.04 3.68 3.41 2wriE1 PRO 52 HD3 -0.20 0.12 0.11 -0.04 3.65 3.63 2wriE1 LEU 53 H -0.05 0.09 -0.40 -0.55 8.37 7.46 2wriE1 LEU 53 HA -0.01 0.07 0.35 -0.75 4.35 4.01 2wriE1 LEU 53 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2wriE1 LEU 53 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2wriE1 LEU 53 HG -0.01 -0.06 -0.01 -0.04 1.64 1.52 2wriE1 LEU 53 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 2wriE1 LEU 53 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 2wriE1 ALA 54 H -0.01 0.65 -0.02 -0.55 8.40 8.46 2wriE1 ALA 54 HA 0.02 -0.05 0.17 -0.75 4.34 3.72 2wriE1 ALA 54 HB3 0.01 0.00 -0.05 -0.04 1.41 1.34 2wriE1 VAL 55 H -0.02 0.83 -0.07 -0.55 8.24 8.43 2wriE1 VAL 55 HA 0.02 -0.06 0.26 -0.75 4.13 3.59 2wriE1 VAL 55 HB -0.01 0.11 -0.08 -0.04 2.12 2.10 2wriE1 VAL 55 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2wriE1 VAL 55 HG23 -0.02 0.06 -0.13 -0.04 0.95 0.82 2wriE1 GLN 56 H 0.01 0.29 -0.80 -0.55 8.47 7.43 2wriE1 GLN 56 HA 0.02 0.04 0.47 -0.75 4.36 4.14 2wriE1 GLN 56 HB2 0.00 0.23 0.18 -0.04 2.15 2.52 2wriE1 GLN 56 HB3 0.01 0.00 0.29 -0.04 2.02 2.29 2wriE1 GLN 56 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 2wriE1 GLN 56 HG3 -0.01 -0.05 -0.03 -0.04 2.39 2.26 2wriE1 GLN 56 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.82 2wriE1 GLN 56 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 2wriE1 LYS 57 H 0.05 0.70 0.19 -0.55 8.42 8.81 2wriE1 LYS 57 HA 0.08 0.00 0.35 -0.75 4.32 4.00 2wriE1 LYS 57 HB2 0.17 -0.03 0.08 -0.04 1.87 2.05 2wriE1 LYS 57 HB3 0.36 -0.02 0.03 -0.04 1.79 2.12 2wriE1 LYS 57 HG2 0.08 -0.02 0.05 -0.04 1.46 1.53 2wriE1 LYS 57 HG3 0.06 0.20 0.01 -0.04 1.46 1.70 2wriE1 LYS 57 HD2 0.07 -0.07 -0.06 -0.04 1.69 1.59 2wriE1 LYS 57 HD3 0.09 0.00 -0.17 -0.04 1.68 1.56 2wriE1 LYS 57 HE2 0.27 -0.03 0.04 -0.04 2.99 3.23 2wriE1 LYS 57 HE3 0.14 -0.01 0.02 -0.04 2.99 3.10 2wriE1 ALA 58 H 0.11 0.56 -0.28 -0.55 8.40 8.24 2wriE1 ALA 58 HA 0.29 -0.07 0.14 -0.75 4.34 3.95 2wriE1 ALA 58 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 2wriE1 GLY 59 H 0.08 0.55 -0.27 -0.55 8.43 8.24 2wriE1 GLY 59 HA2 0.06 -0.01 0.34 -0.51 4.01 3.89 2wriE1 GLY 59 HA3 0.06 0.09 0.29 -0.51 4.01 3.94 2wriE1 TYR 60 H 0.12 0.45 -0.31 -0.55 8.29 8.00 2wriE1 TYR 60 HA -0.06 0.07 0.53 -0.75 4.56 4.35 2wriE1 TYR 60 HB2 -0.12 -0.04 0.03 -0.04 3.06 2.88 2wriE1 TYR 60 HB3 -0.29 0.17 0.19 -0.04 2.98 3.01 2wriE1 TYR 60 HD2 -0.29 -0.01 0.01 -0.04 7.15 6.81 2wriE1 TYR 60 HE2 -0.13 -0.00 -0.04 -0.04 6.85 6.63 2wriE1 TYR 61 H -0.13 0.46 0.02 -0.55 8.29 8.09 2wriE1 TYR 61 HA -0.38 0.02 0.39 -0.75 4.56 3.84 2wriE1 TYR 61 HB2 -0.04 -0.01 0.06 -0.04 3.06 3.04 2wriE1 TYR 61 HB3 -0.07 0.00 0.09 -0.04 2.98 2.96 2wriE1 TYR 61 HD2 -0.08 -0.01 -0.19 -0.04 7.15 6.84 2wriE1 TYR 61 HE2 0.00 -0.07 -0.05 -0.04 6.85 6.70 2wriE1 ALA 62 H 0.06 0.39 -0.57 -0.55 8.40 7.73 2wriE1 ALA 62 HA 0.02 -0.02 -0.05 -0.75 4.34 3.53 2wriE1 ALA 62 HB3 0.01 0.08 -0.06 -0.04 1.41 1.39 2wriE1 ARG 63 H -0.02 0.36 -0.16 -0.55 8.46 8.10 2wriE1 ARG 63 HA -0.18 -0.01 0.12 -0.75 4.34 3.52 2wriE1 ARG 63 HB2 0.07 0.06 -0.01 -0.04 1.90 1.98 2wriE1 ARG 63 HB3 0.08 -0.02 -0.04 -0.04 1.80 1.79 2wriE1 ARG 63 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 2wriE1 ARG 63 HG3 0.03 0.11 0.09 -0.04 1.67 1.86 2wriE1 ARG 63 HD2 0.15 -0.01 -0.01 -0.04 3.22 3.31 2wriE1 ARG 63 HD3 0.22 0.03 -0.04 -0.04 3.22 3.40 2wriE1 ARG 64 H -0.10 0.24 -0.66 -0.55 8.46 7.38 2wriE1 ARG 64 HA -0.04 -0.03 0.39 -0.75 4.34 3.91 2wriE1 ARG 64 HB2 -0.30 -0.01 0.07 -0.04 1.90 1.61 2wriE1 ARG 64 HB3 -0.13 0.11 0.18 -0.04 1.80 1.93 2wriE1 ARG 64 HG2 -0.04 -0.01 -0.13 -0.04 1.67 1.45 2wriE1 ARG 64 HG3 -0.05 -0.02 -0.00 -0.04 1.67 1.56 2wriE1 ARG 64 HD2 -0.12 -0.04 -0.01 -0.04 3.22 3.01 2wriE1 ARG 64 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2wriE1 ASN 65 H -0.03 0.58 0.02 -0.55 8.53 8.55 2wriE1 ASN 65 HA -0.02 0.05 0.79 -0.75 4.76 4.82 2wriE1 ASN 65 HB2 -0.01 -0.10 0.12 -0.04 2.88 2.84 2wriE1 ASN 65 HB3 0.01 0.12 0.26 -0.04 2.79 3.14 2wriE1 ASN 65 HD21 0.00 -0.12 0.07 -0.04 7.03 6.94 2wriE1 ASN 65 HD22 0.02 0.28 0.26 -0.04 7.74 8.26 2wriE1 MET 66 H -0.03 0.20 0.16 -0.55 8.47 8.25 2wriE1 MET 66 HA -0.06 0.20 1.17 -0.75 4.52 5.08 2wriE1 MET 66 HB2 -0.05 0.03 -0.07 -0.04 2.15 2.01 2wriE1 MET 66 HB3 -0.08 -0.12 -0.01 -0.04 2.03 1.78 2wriE1 MET 66 HG2 -0.14 -0.01 -0.21 -0.04 2.63 2.23 2wriE1 MET 66 HG3 -0.13 0.19 -0.44 -0.04 2.56 2.14 2wriE1 MET 66 HE3 -0.14 -0.01 -0.10 -0.04 2.10 1.81 2wriE1 VAL 67 H -0.04 0.41 0.25 -0.55 8.24 8.30 2wriE1 VAL 67 HA -0.01 0.08 0.87 -0.75 4.13 4.31 2wriE1 VAL 67 HB -0.02 0.05 -0.15 -0.04 2.12 1.96 2wriE1 VAL 67 HG13 -0.03 -0.04 -0.04 -0.04 0.97 0.82 2wriE1 VAL 67 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.64 2wriE1 GLU 68 H -0.00 0.10 0.17 -0.55 8.60 8.32 2wriE1 GLU 68 HA 0.01 0.14 0.57 -0.75 4.29 4.25 2wriE1 GLU 68 HB2 0.01 0.01 0.06 -0.04 2.09 2.12 2wriE1 GLU 68 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 2wriE1 GLU 68 HG2 0.00 -0.01 0.10 -0.04 2.34 2.39 2wriE1 GLU 68 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 2wriE1 VAL 69 H 0.00 0.44 0.28 -0.55 8.24 8.42 2wriE1 VAL 69 HA -0.01 0.29 0.98 -0.75 4.13 4.63 2wriE1 VAL 69 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 2wriE1 VAL 69 HG13 -0.02 -0.03 -0.26 -0.04 0.97 0.62 2wriE1 VAL 69 HG23 -0.02 0.06 -0.32 -0.04 0.95 0.64 2wriE1 PRO 70 HA -0.01 0.07 0.45 -0.51 4.44 4.44 2wriE1 PRO 70 HB2 -0.02 0.01 0.14 -0.04 2.28 2.37 2wriE1 PRO 70 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 2wriE1 PRO 70 HG2 -0.05 -0.03 0.01 -0.04 2.03 1.91 2wriE1 PRO 70 HG3 -0.03 0.10 -0.13 -0.04 2.03 1.93 2wriE1 PRO 70 HD2 -0.02 0.16 0.17 -0.04 3.68 3.95 2wriE1 PRO 70 HD3 -0.01 0.16 -0.03 -0.04 3.65 3.73 2wriE1 LEU 71 H -0.01 0.43 0.25 -0.55 8.37 8.50 2wriE1 LEU 71 HA -0.02 0.05 0.09 -0.75 4.35 3.72 2wriE1 LEU 71 HB2 -0.00 0.04 0.04 -0.04 1.64 1.68 2wriE1 LEU 71 HB3 -0.00 -0.29 0.08 -0.04 1.64 1.39 2wriE1 LEU 71 HG -0.00 0.13 -0.09 -0.04 1.64 1.64 2wriE1 LEU 71 HD13 0.01 0.06 -0.14 -0.04 0.93 0.81 2wriE1 LEU 71 HD23 -0.01 -0.02 -0.42 -0.04 0.89 0.39 2wriE1 GLN 72 H -0.01 -0.29 0.03 -0.55 8.47 7.65 2wriE1 GLN 72 HA -0.00 0.01 0.49 -0.75 4.36 4.10 2wriE1 GLN 72 HB2 -0.01 0.20 -0.40 -0.04 2.15 1.89 2wriE1 GLN 72 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2wriE1 GLN 72 HG2 0.00 -0.07 0.04 -0.04 2.40 2.34 2wriE1 GLN 72 HG3 0.00 0.01 0.16 -0.04 2.39 2.52 2wriE1 GLN 72 HE21 0.01 -0.08 0.12 -0.04 6.97 6.98 2wriE1 GLN 72 HE22 0.00 0.10 0.05 -0.04 7.69 7.80 2wriE1 ASN 73 H 0.00 0.15 0.13 -0.55 8.53 8.27 2wriE1 ASN 73 HA 0.00 0.02 0.35 -0.75 4.76 4.38 2wriE1 ASN 73 HB2 0.00 0.38 0.24 -0.04 2.88 3.47 2wriE1 ASN 73 HB3 0.00 -0.03 0.27 -0.04 2.79 2.99 2wriE1 ASN 73 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 2wriE1 ASN 73 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 2wriE1 GLY 74 H -0.00 -0.01 0.00 -0.55 8.43 7.87 2wriE1 GLY 74 HA2 -0.00 0.20 0.33 -0.51 4.01 4.03 2wriE1 GLY 74 HA3 -0.00 0.06 0.49 -0.51 4.01 4.05 2wriE1 THR 75 H -0.01 -0.17 -0.19 -0.55 8.28 7.37 2wriE1 THR 75 HA -0.01 -0.01 0.54 -0.75 4.39 4.16 2wriE1 THR 75 HB -0.00 0.05 -0.38 -0.04 4.32 3.95 2wriE1 THR 75 HG23 -0.01 0.18 -0.21 -0.04 1.22 1.14 2wriE1 ILE 76 H -0.03 0.06 0.08 -0.55 8.25 7.82 2wriE1 ILE 76 HA -0.06 0.11 0.30 -0.75 4.18 3.78 2wriE1 ILE 76 HB -0.06 -0.05 0.00 -0.04 1.89 1.74 2wriE1 ILE 76 HG12 -0.18 0.04 -0.31 -0.04 1.49 1.00 2wriE1 ILE 76 HG13 -0.18 -0.02 -0.04 -0.04 1.21 0.93 2wriE1 ILE 76 HG23 -0.03 -0.00 0.03 -0.04 0.93 0.88 2wriE1 ILE 76 HD13 -0.10 -0.03 -0.14 -0.04 0.88 0.56 2wriE1 PRO 77 HA -0.01 0.05 0.46 -0.51 4.44 4.42 2wriE1 PRO 77 HB2 0.01 0.04 0.12 -0.04 2.28 2.42 2wriE1 PRO 77 HB3 -0.02 0.02 0.13 -0.04 2.02 2.10 2wriE1 PRO 77 HG2 -0.44 -0.29 0.15 -0.04 2.03 1.40 2wriE1 PRO 77 HG3 -0.14 0.01 -0.00 -0.04 2.03 1.86 2wriE1 PRO 77 HD2 -0.15 -0.02 0.14 -0.04 3.68 3.61 2wriE1 PRO 77 HD3 -0.07 0.47 0.18 -0.04 3.65 4.18 2wriE1 HIS 78 H -0.40 0.04 -0.09 -0.55 8.41 7.41 2wriE1 HIS 78 HA 0.00 0.21 0.81 -0.75 4.63 4.91 2wriE1 HIS 78 HB2 0.00 -0.06 0.24 -0.04 3.26 3.39 2wriE1 HIS 78 HB3 0.00 0.01 -0.00 -0.04 3.20 3.17 2wriE1 HIS 78 HD2 0.00 0.18 0.08 -0.04 6.97 7.18 2wriE1 HIS 78 HE1 0.00 0.05 -0.15 -0.04 7.75 7.61 2wriE1 GLU 79 H 0.40 0.21 0.20 -0.55 8.60 8.86 2wriE1 GLU 79 HA 0.07 0.13 0.90 -0.75 4.29 4.64 2wriE1 GLU 79 HB2 0.06 0.02 0.08 -0.04 2.09 2.21 2wriE1 GLU 79 HB3 0.05 0.00 0.30 -0.04 1.99 2.30 2wriE1 GLU 79 HG2 0.05 0.03 -0.03 -0.04 2.34 2.34 2wriE1 GLU 79 HG3 0.10 -0.18 -0.19 -0.04 2.34 2.03 2wriE1 ILE 80 H 0.06 0.25 0.28 -0.55 8.25 8.28 2wriE1 ILE 80 HA 0.09 0.22 0.98 -0.75 4.18 4.71 2wriE1 ILE 80 HB 0.07 -0.03 0.06 -0.04 1.89 1.95 2wriE1 ILE 80 HG12 0.02 -0.06 -0.12 -0.04 1.49 1.30 2wriE1 ILE 80 HG13 0.03 -0.07 -0.23 -0.04 1.21 0.90 2wriE1 ILE 80 HG23 0.24 0.01 -0.23 -0.04 0.93 0.91 2wriE1 ILE 80 HD13 0.02 0.02 -0.26 -0.04 0.88 0.61 2wriE1 GLU 81 H 0.04 0.34 0.20 -0.55 8.60 8.64 2wriE1 GLU 81 HA 0.03 0.36 0.96 -0.75 4.29 4.89 2wriE1 GLU 81 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 2wriE1 GLU 81 HB3 0.02 -0.02 -0.06 -0.04 1.99 1.88 2wriE1 GLU 81 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 2wriE1 GLU 81 HG3 0.02 0.12 -0.18 -0.04 2.34 2.27 2wriE1 VAL 82 H 0.03 0.59 0.31 -0.55 8.24 8.61 2wriE1 VAL 82 HA 0.04 0.18 1.03 -0.75 4.13 4.62 2wriE1 VAL 82 HB 0.03 0.00 0.04 -0.04 2.12 2.15 2wriE1 VAL 82 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.68 2wriE1 VAL 82 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 2wriE1 GLU 83 H 0.06 0.20 0.17 -0.55 8.60 8.48 2wriE1 GLU 83 HA 0.07 0.25 1.05 -0.75 4.29 4.91 2wriE1 GLU 83 HB2 0.03 -0.03 0.10 -0.04 2.09 2.16 2wriE1 GLU 83 HB3 0.03 0.04 -0.05 -0.04 1.99 1.97 2wriE1 GLU 83 HG2 0.03 0.06 -0.11 -0.04 2.34 2.27 2wriE1 GLU 83 HG3 0.03 -0.06 -0.17 -0.04 2.34 2.10 2wriE1 PHE 84 H 0.14 0.86 0.05 -0.55 8.34 8.84 2wriE1 PHE 84 HA 0.01 0.12 0.69 -0.75 4.62 4.68 2wriE1 PHE 84 HB2 0.03 0.10 -0.20 -0.04 3.15 3.03 2wriE1 PHE 84 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 2wriE1 PHE 84 HD2 0.04 0.01 0.03 -0.04 7.28 7.31 2wriE1 PHE 84 HE2 0.09 -0.02 -0.05 -0.04 7.38 7.36 2wriE1 PHE 84 HZ -0.10 0.01 -0.05 -0.04 7.32 7.13 2wriE1 GLY 85 H -0.21 0.20 0.04 -0.55 8.43 7.92 2wriE1 GLY 85 HA2 -0.21 0.07 0.34 -0.51 4.01 3.70 2wriE1 GLY 85 HA3 -0.28 0.02 0.61 -0.51 4.01 3.85 2wriE1 ALA 86 H -0.07 0.11 0.22 -0.55 8.40 8.12 2wriE1 ALA 86 HA -0.02 0.22 0.67 -0.75 4.34 4.45 2wriE1 ALA 86 HB3 -0.02 -0.02 0.15 -0.04 1.41 1.47 2wriE1 SER 87 H 0.02 0.30 -0.23 -0.55 8.46 8.00 2wriE1 SER 87 HA 0.03 0.30 0.72 -0.75 4.49 4.79 2wriE1 SER 87 HB2 0.15 0.07 -0.05 -0.04 3.95 4.08 2wriE1 SER 87 HB3 0.07 0.02 -0.12 -0.04 3.93 3.86 2wriE1 LYS 88 H 0.03 0.67 0.32 -0.55 8.42 8.89 2wriE1 LYS 88 HA 0.05 0.21 0.99 -0.75 4.32 4.82 2wriE1 LYS 88 HB2 0.02 -0.05 -0.20 -0.04 1.87 1.61 2wriE1 LYS 88 HB3 0.02 0.06 0.00 -0.04 1.79 1.83 2wriE1 LYS 88 HG2 0.02 -0.02 -0.33 -0.04 1.46 1.08 2wriE1 LYS 88 HG3 0.03 0.02 -0.19 -0.04 1.46 1.27 2wriE1 LYS 88 HD2 0.01 -0.01 -0.14 -0.04 1.69 1.51 2wriE1 LYS 88 HD3 0.01 -0.05 -0.15 -0.04 1.68 1.44 2wriE1 LYS 88 HE2 0.01 0.00 -0.16 -0.04 2.99 2.80 2wriE1 LYS 88 HE3 0.02 0.01 -0.18 -0.04 2.99 2.80 2wriE1 ILE 89 H 0.04 0.72 0.30 -0.55 8.25 8.76 2wriE1 ILE 89 HA 0.02 0.25 1.22 -0.75 4.18 4.92 2wriE1 ILE 89 HB 0.02 -0.05 -0.16 -0.04 1.89 1.65 2wriE1 ILE 89 HG12 0.01 0.06 -0.26 -0.04 1.49 1.26 2wriE1 ILE 89 HG13 0.01 -0.01 0.02 -0.04 1.21 1.18 2wriE1 ILE 89 HG23 0.02 0.06 -0.18 -0.04 0.93 0.79 2wriE1 ILE 89 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 2wriE1 VAL 90 H 0.01 0.44 0.33 -0.55 8.24 8.47 2wriE1 VAL 90 HA 0.02 0.29 1.18 -0.75 4.13 4.87 2wriE1 VAL 90 HB 0.01 -0.17 0.18 -0.04 2.12 2.11 2wriE1 VAL 90 HG13 0.02 0.03 -0.15 -0.04 0.97 0.82 2wriE1 VAL 90 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 2wriE1 LEU 91 H 0.02 0.92 0.38 -0.55 8.37 9.14 2wriE1 LEU 91 HA 0.00 0.20 1.00 -0.75 4.35 4.80 2wriE1 LEU 91 HB2 0.01 -0.08 0.11 -0.04 1.64 1.64 2wriE1 LEU 91 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 2wriE1 LEU 91 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 2wriE1 LEU 91 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 2wriE1 LEU 91 HD23 0.00 0.07 -0.51 -0.04 0.89 0.41 2wriE1 LYS 92 H 0.01 0.73 0.25 -0.55 8.42 8.85 2wriE1 LYS 92 HA 0.02 0.15 0.89 -0.75 4.32 4.62 2wriE1 LYS 92 HB2 0.01 -0.07 -0.19 -0.04 1.87 1.58 2wriE1 LYS 92 HB3 0.01 -0.08 0.15 -0.04 1.79 1.82 2wriE1 LYS 92 HG2 0.02 0.12 -0.07 -0.04 1.46 1.48 2wriE1 LYS 92 HG3 0.02 0.01 0.02 -0.04 1.46 1.46 2wriE1 LYS 92 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.53 2wriE1 LYS 92 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2wriE1 LYS 92 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 2wriE1 LYS 92 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 2wriE1 PRO 93 HA -0.00 -0.08 0.45 -0.51 4.44 4.30 2wriE1 PRO 93 HB2 0.01 0.04 -0.08 -0.04 2.28 2.20 2wriE1 PRO 93 HB3 -0.01 0.32 0.01 -0.04 2.02 2.30 2wriE1 PRO 93 HG2 0.02 -0.06 -0.04 -0.04 2.03 1.91 2wriE1 PRO 93 HG3 0.04 0.02 -0.15 -0.04 2.03 1.89 2wriE1 PRO 93 HD2 0.03 -0.01 0.09 -0.04 3.68 3.75 2wriE1 PRO 93 HD3 0.02 0.56 -0.01 -0.04 3.65 4.18 2wriE1 ALA 94 H -0.00 0.27 0.16 -0.55 8.40 8.28 2wriE1 ALA 94 HA 0.00 0.19 0.97 -0.75 4.34 4.75 2wriE1 ALA 94 HB3 0.00 -0.03 -0.25 -0.04 1.41 1.08 2wriE1 ALA 95 H 0.00 0.09 0.09 -0.55 8.40 8.04 2wriE1 ALA 95 HA 0.00 0.13 0.47 -0.75 4.34 4.19 2wriE1 ALA 95 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 2wriE1 PRO 96 HA 0.00 -0.00 0.39 -0.51 4.44 4.32 2wriE1 PRO 96 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 2wriE1 PRO 96 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2wriE1 PRO 96 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 2wriE1 PRO 96 HG3 0.00 0.14 0.17 -0.04 2.03 2.30 2wriE1 PRO 96 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 2wriE1 PRO 96 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 2wriE1 GLY 97 H 0.00 0.07 0.14 -0.55 8.43 8.09 2wriE1 GLY 97 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 2wriE1 GLY 97 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 2wriE1 THR 98 H 0.00 -0.12 0.01 -0.55 8.28 7.62 2wriE1 THR 98 HA 0.00 0.18 0.89 -0.75 4.39 4.71 2wriE1 THR 98 HB 0.00 -0.12 0.03 -0.04 4.32 4.19 2wriE1 THR 98 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 2wriE1 GLY 99 H 0.00 -0.10 0.12 -0.55 8.43 7.91 2wriE1 GLY 99 HA2 0.00 0.16 0.46 -0.51 4.01 4.13 2wriE1 GLY 99 HA3 0.00 0.16 0.68 -0.51 4.01 4.33 2wriE1 VAL 100 H 0.00 0.15 0.12 -0.55 8.24 7.96 2wriE1 VAL 100 HA -0.00 0.09 0.67 -0.75 4.13 4.13 2wriE1 VAL 100 HB -0.00 -0.02 -0.15 -0.04 2.12 1.91 2wriE1 VAL 100 HG13 -0.00 0.01 -0.31 -0.04 0.97 0.63 2wriE1 VAL 100 HG23 -0.00 -0.02 0.00 -0.04 0.95 0.90 2wriE1 ILE 101 H -0.00 0.52 0.20 -0.55 8.25 8.42 2wriE1 ILE 101 HA 0.00 0.14 0.95 -0.75 4.18 4.52 2wriE1 ILE 101 HB 0.00 -0.03 0.07 -0.04 1.89 1.88 2wriE1 ILE 101 HG12 0.00 -0.07 0.25 -0.04 1.49 1.62 2wriE1 ILE 101 HG13 0.00 -0.02 0.06 -0.04 1.21 1.22 2wriE1 ILE 101 HG23 0.00 0.04 -0.24 -0.04 0.93 0.69 2wriE1 ILE 101 HD13 0.00 0.04 0.14 -0.04 0.88 1.03 2wriE1 ALA 102 H -0.00 0.39 0.13 -0.55 8.40 8.37 2wriE1 ALA 102 HA -0.00 0.15 0.37 -0.75 4.34 4.10 2wriE1 ALA 102 HB3 -0.00 0.01 -0.11 -0.04 1.41 1.27 2wriE1 GLY 103 H -0.00 0.09 0.08 -0.55 8.43 8.05 2wriE1 GLY 103 HA2 -0.00 0.15 0.48 -0.51 4.01 4.13 2wriE1 GLY 103 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.85 2wriE1 ALA 104 H -0.00 0.15 0.17 -0.55 8.40 8.17 2wriE1 ALA 104 HA -0.00 0.18 0.43 -0.75 4.34 4.20 2wriE1 ALA 104 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 2wriE1 VAL 105 H -0.01 0.03 -0.18 -0.55 8.24 7.53 2wriE1 VAL 105 HA -0.02 0.12 0.43 -0.75 4.13 3.91 2wriE1 VAL 105 HB -0.02 0.02 0.06 -0.04 2.12 2.13 2wriE1 VAL 105 HG13 -0.05 0.03 -0.22 -0.04 0.97 0.68 2wriE1 VAL 105 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 2wriE1 PRO 106 HA -0.02 0.09 0.25 -0.51 4.44 4.26 2wriE1 PRO 106 HB2 -0.01 0.11 -0.14 -0.04 2.28 2.20 2wriE1 PRO 106 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.01 2wriE1 PRO 106 HG2 -0.01 0.18 -0.11 -0.04 2.03 2.05 2wriE1 PRO 106 HG3 -0.01 -0.02 0.00 -0.04 2.03 1.96 2wriE1 PRO 106 HD2 -0.01 -0.21 -0.19 -0.04 3.68 3.23 2wriE1 PRO 106 HD3 -0.02 0.16 0.01 -0.04 3.65 3.77 2wriE1 ARG 107 H -0.01 0.35 -0.70 -0.55 8.46 7.55 2wriE1 ARG 107 HA -0.01 -0.00 0.16 -0.75 4.34 3.74 2wriE1 ARG 107 HB2 -0.00 0.02 -0.12 -0.04 1.90 1.75 2wriE1 ARG 107 HB3 -0.00 0.12 0.04 -0.04 1.80 1.91 2wriE1 ARG 107 HG2 -0.00 0.04 -0.38 -0.04 1.67 1.29 2wriE1 ARG 107 HG3 -0.00 -0.08 -0.27 -0.04 1.67 1.28 2wriE1 ARG 107 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2wriE1 ARG 107 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 2wriE1 ALA 108 H -0.01 0.54 -0.12 -0.55 8.40 8.26 2wriE1 ALA 108 HA -0.00 -0.01 0.30 -0.75 4.34 3.87 2wriE1 ALA 108 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2wriE1 ILE 109 H -0.02 0.36 -0.47 -0.55 8.25 7.57 2wriE1 ILE 109 HA -0.02 -0.01 0.34 -0.75 4.18 3.73 2wriE1 ILE 109 HB -0.02 0.12 0.04 -0.04 1.89 1.99 2wriE1 ILE 109 HG12 -0.03 -0.04 -0.08 -0.04 1.49 1.30 2wriE1 ILE 109 HG13 -0.03 0.08 -0.07 -0.04 1.21 1.16 2wriE1 ILE 109 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 2wriE1 ILE 109 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.67 2wriE1 LEU 110 H -0.01 0.55 0.01 -0.55 8.37 8.37 2wriE1 LEU 110 HA -0.01 -0.02 0.29 -0.75 4.35 3.86 2wriE1 LEU 110 HB2 -0.01 0.08 0.05 -0.04 1.64 1.71 2wriE1 LEU 110 HB3 -0.01 -0.07 -0.12 -0.04 1.64 1.40 2wriE1 LEU 110 HG -0.01 0.18 -0.01 -0.04 1.64 1.76 2wriE1 LEU 110 HD13 -0.01 -0.02 -0.22 -0.04 0.93 0.64 2wriE1 LEU 110 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 2wriE1 GLU 111 H -0.00 0.79 -0.19 -0.55 8.60 8.65 2wriE1 GLU 111 HA 0.00 0.13 0.33 -0.75 4.29 4.01 2wriE1 GLU 111 HB2 0.00 0.09 0.00 -0.04 2.09 2.14 2wriE1 GLU 111 HB3 0.01 -0.01 -0.07 -0.04 1.99 1.87 2wriE1 GLU 111 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2wriE1 GLU 111 HG3 -0.00 0.02 -0.12 -0.04 2.34 2.19 2wriE1 LEU 112 H 0.00 0.49 -0.20 -0.55 8.37 8.12 2wriE1 LEU 112 HA 0.02 0.08 0.28 -0.75 4.35 3.97 2wriE1 LEU 112 HB2 -0.00 0.15 -0.01 -0.04 1.64 1.73 2wriE1 LEU 112 HB3 0.01 -0.21 -0.02 -0.04 1.64 1.38 2wriE1 LEU 112 HG 0.01 0.25 0.02 -0.04 1.64 1.88 2wriE1 LEU 112 HD13 0.01 -0.08 -0.14 -0.04 0.93 0.69 2wriE1 LEU 112 HD23 0.02 0.00 -0.19 -0.04 0.89 0.69 2wriE1 ALA 113 H -0.00 0.43 -0.62 -0.55 8.40 7.66 2wriE1 ALA 113 HA 0.00 -0.05 0.45 -0.75 4.34 3.98 2wriE1 ALA 113 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 2wriE1 GLY 114 H 0.01 0.49 -0.16 -0.55 8.43 8.22 2wriE1 GLY 114 HA2 0.01 0.13 0.30 -0.51 4.01 3.95 2wriE1 GLY 114 HA3 0.01 0.04 0.64 -0.51 4.01 4.19 2wriE1 VAL 115 H -0.00 0.42 0.06 -0.55 8.24 8.18 2wriE1 VAL 115 HA -0.00 0.02 0.35 -0.75 4.13 3.74 2wriE1 VAL 115 HB -0.00 -0.05 -0.26 -0.04 2.12 1.76 2wriE1 VAL 115 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.66 2wriE1 VAL 115 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 2wriE1 THR 116 H -0.00 0.50 0.20 -0.55 8.28 8.43 2wriE1 THR 116 HA 0.00 0.17 0.88 -0.75 4.39 4.69 2wriE1 THR 116 HB -0.00 0.15 0.26 -0.04 4.32 4.69 2wriE1 THR 116 HG23 0.00 -0.05 -0.01 -0.04 1.22 1.12 2wriE1 ASP 117 H -0.00 0.57 0.29 -0.55 8.40 8.71 2wriE1 ASP 117 HA -0.00 0.17 0.61 -0.75 4.63 4.65 2wriE1 ASP 117 HB2 -0.00 0.19 -0.17 -0.04 2.71 2.68 2wriE1 ASP 117 HB3 0.00 0.00 -0.02 -0.04 2.70 2.64 2wriE1 ILE 118 H -0.00 0.50 0.02 -0.55 8.25 8.22 2wriE1 ILE 118 HA -0.00 0.05 0.52 -0.75 4.18 3.99 2wriE1 ILE 118 HB -0.01 0.12 -0.06 -0.04 1.89 1.89 2wriE1 ILE 118 HG12 -0.01 -0.07 -0.18 -0.04 1.49 1.19 2wriE1 ILE 118 HG13 -0.00 0.06 -0.55 -0.04 1.21 0.68 2wriE1 ILE 118 HG23 -0.00 -0.04 -0.30 -0.04 0.93 0.54 2wriE1 ILE 118 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.62 2wriE1 LEU 119 H 0.00 0.66 0.20 -0.55 8.37 8.69 2wriE1 LEU 119 HA 0.00 0.10 0.78 -0.75 4.35 4.47 2wriE1 LEU 119 HB2 0.01 0.05 0.16 -0.04 1.64 1.81 2wriE1 LEU 119 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 2wriE1 LEU 119 HG 0.00 0.14 0.01 -0.04 1.64 1.75 2wriE1 LEU 119 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2wriE1 LEU 119 HD23 0.00 -0.06 -0.14 -0.04 0.89 0.66 2wriE1 THR 120 H 0.00 0.35 0.32 -0.55 8.28 8.41 2wriE1 THR 120 HA 0.00 0.26 0.90 -0.75 4.39 4.80 2wriE1 THR 120 HB 0.00 -0.09 -0.02 -0.04 4.32 4.17 2wriE1 THR 120 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 2wriE1 LYS 121 H 0.01 0.40 0.31 -0.55 8.42 8.58 2wriE1 LYS 121 HA 0.00 0.12 0.98 -0.75 4.32 4.68 2wriE1 LYS 121 HB2 0.01 0.03 -0.17 -0.04 1.87 1.70 2wriE1 LYS 121 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2wriE1 LYS 121 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.30 2wriE1 LYS 121 HG3 0.01 0.13 -0.13 -0.04 1.46 1.42 2wriE1 LYS 121 HD2 0.00 -0.01 0.12 -0.04 1.69 1.76 2wriE1 LYS 121 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2wriE1 LYS 121 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2wriE1 LYS 121 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2wriE1 GLU 122 H 0.00 0.15 0.19 -0.55 8.60 8.39 2wriE1 GLU 122 HA 0.01 0.20 0.87 -0.75 4.29 4.62 2wriE1 GLU 122 HB2 0.00 -0.05 0.19 -0.04 2.09 2.19 2wriE1 GLU 122 HB3 0.00 0.07 -0.02 -0.04 1.99 2.01 2wriE1 GLU 122 HG2 0.00 0.08 0.00 -0.04 2.34 2.39 2wriE1 GLU 122 HG3 0.00 -0.09 -0.02 -0.04 2.34 2.19 2wriE1 LEU 123 H 0.01 0.92 0.39 -0.55 8.37 9.15 2wriE1 LEU 123 HA 0.01 0.11 0.91 -0.75 4.35 4.62 2wriE1 LEU 123 HB2 0.01 0.01 -0.04 -0.04 1.64 1.58 2wriE1 LEU 123 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 2wriE1 LEU 123 HG 0.01 -0.03 -0.58 -0.04 1.64 1.00 2wriE1 LEU 123 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.76 2wriE1 LEU 123 HD23 0.01 0.09 -0.04 -0.04 0.89 0.91 2wriE1 GLY 124 H 0.00 0.08 0.13 -0.55 8.43 8.09 2wriE1 GLY 124 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 2wriE1 GLY 124 HA3 0.01 0.32 0.80 -0.51 4.01 4.63 2wriE1 SER 125 H 0.00 0.33 0.17 -0.55 8.46 8.41 2wriE1 SER 125 HA -0.00 -0.02 0.37 -0.75 4.49 4.08 2wriE1 SER 125 HB2 -0.01 0.04 0.09 -0.04 3.95 4.04 2wriE1 SER 125 HB3 -0.00 -0.03 -0.19 -0.04 3.93 3.67 2wriE1 ARG 126 H -0.00 0.11 0.14 -0.55 8.46 8.15 2wriE1 ARG 126 HA 0.00 0.25 0.72 -0.75 4.34 4.56 2wriE1 ARG 126 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 2wriE1 ARG 126 HB3 -0.00 -0.06 0.17 -0.04 1.80 1.87 2wriE1 ARG 126 HG2 0.00 0.02 -0.15 -0.04 1.67 1.50 2wriE1 ARG 126 HG3 0.00 0.18 -0.07 -0.04 1.67 1.74 2wriE1 ARG 126 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 2wriE1 ARG 126 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.13 2wriE1 ASN 127 H -0.00 0.07 -0.49 -0.55 8.53 7.56 2wriE1 ASN 127 HA -0.02 0.13 0.38 -0.75 4.76 4.49 2wriE1 ASN 127 HB2 -0.01 0.05 0.05 -0.04 2.88 2.93 2wriE1 ASN 127 HB3 0.00 -0.03 0.07 -0.04 2.79 2.79 2wriE1 ASN 127 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 2wriE1 ASN 127 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 2wriE1 PRO 128 HA -0.05 0.06 0.32 -0.51 4.44 4.26 2wriE1 PRO 128 HB2 -0.06 -0.04 0.09 -0.04 2.28 2.22 2wriE1 PRO 128 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 2wriE1 PRO 128 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 2wriE1 PRO 128 HG3 -0.02 0.11 0.16 -0.04 2.03 2.23 2wriE1 PRO 128 HD2 -0.03 0.04 0.16 -0.04 3.68 3.81 2wriE1 PRO 128 HD3 -0.02 0.21 0.28 -0.04 3.65 4.09 2wriE1 ILE 129 H -0.13 0.13 -0.15 -0.55 8.25 7.56 2wriE1 ILE 129 HA -0.38 0.08 0.29 -0.75 4.18 3.42 2wriE1 ILE 129 HB -0.16 -0.10 0.02 -0.04 1.89 1.60 2wriE1 ILE 129 HG12 -0.47 0.03 -0.02 -0.04 1.49 0.99 2wriE1 ILE 129 HG13 -0.19 -0.05 0.01 -0.04 1.21 0.93 2wriE1 ILE 129 HG23 -0.41 0.03 -0.22 -0.04 0.93 0.29 2wriE1 ILE 129 HD13 -0.38 0.02 -0.07 -0.04 0.88 0.41 2wriE1 ASN 130 H -0.05 0.06 -0.27 -0.55 8.53 7.72 2wriE1 ASN 130 HA 0.28 0.05 0.36 -0.75 4.76 4.69 2wriE1 ASN 130 HB2 0.07 0.05 0.07 -0.04 2.88 3.04 2wriE1 ASN 130 HB3 0.27 0.12 0.02 -0.04 2.79 3.16 2wriE1 ASN 130 HD21 0.00 0.02 0.01 -0.04 7.03 7.03 2wriE1 ASN 130 HD22 0.02 -0.04 0.02 -0.04 7.74 7.70 2wriE1 ILE 131 H -0.01 0.68 -0.13 -0.55 8.25 8.24 2wriE1 ILE 131 HA 0.03 0.04 0.25 -0.75 4.18 3.75 2wriE1 ILE 131 HB -0.03 -0.01 -0.05 -0.04 1.89 1.76 2wriE1 ILE 131 HG12 -0.00 0.24 -0.43 -0.04 1.49 1.25 2wriE1 ILE 131 HG13 -0.00 -0.02 -0.27 -0.04 1.21 0.87 2wriE1 ILE 131 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2wriE1 ILE 131 HD13 0.03 0.10 -0.07 -0.04 0.88 0.89 2wriE1 ALA 132 H -0.13 0.88 -0.25 -0.55 8.40 8.35 2wriE1 ALA 132 HA -0.09 -0.05 0.23 -0.75 4.34 3.68 2wriE1 ALA 132 HB3 -0.27 0.05 0.03 -0.04 1.41 1.18 2wriE1 TYR 133 H -0.37 0.49 -0.05 -0.55 8.29 7.81 2wriE1 TYR 133 HA -0.26 0.00 0.35 -0.75 4.56 3.90 2wriE1 TYR 133 HB2 -0.68 0.07 0.15 -0.04 3.06 2.56 2wriE1 TYR 133 HB3 -1.10 -0.02 -0.05 -0.04 2.98 1.77 2wriE1 TYR 133 HD2 -0.08 -0.04 -0.06 -0.04 7.15 6.94 2wriE1 TYR 133 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.66 2wriE1 ALA 134 H -0.06 0.86 -0.15 -0.55 8.40 8.50 2wriE1 ALA 134 HA -0.00 -0.03 0.13 -0.75 4.34 3.68 2wriE1 ALA 134 HB3 0.08 0.03 -0.07 -0.04 1.41 1.42 2wriE1 THR 135 H -0.03 0.64 -0.40 -0.55 8.28 7.93 2wriE1 THR 135 HA -0.01 -0.05 0.30 -0.75 4.39 3.87 2wriE1 THR 135 HB -0.03 0.17 0.10 -0.04 4.32 4.51 2wriE1 THR 135 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 2wriE1 MET 136 H -0.03 0.53 -0.04 -0.55 8.47 8.37 2wriE1 MET 136 HA -0.03 -0.03 0.29 -0.75 4.52 4.00 2wriE1 MET 136 HB2 -0.03 0.07 0.24 -0.04 2.15 2.38 2wriE1 MET 136 HB3 -0.03 0.00 -0.01 -0.04 2.03 1.96 2wriE1 MET 136 HG2 -0.01 0.13 -0.06 -0.04 2.63 2.66 2wriE1 MET 136 HG3 0.04 -0.03 -0.06 -0.04 2.56 2.48 2wriE1 MET 136 HE3 -0.01 0.00 -0.16 -0.04 2.10 1.89 2wriE1 GLU 137 H -0.09 0.37 -0.04 -0.55 8.60 8.30 2wriE1 GLU 137 HA -0.04 -0.02 0.19 -0.75 4.29 3.66 2wriE1 GLU 137 HB2 -0.08 0.06 -0.06 -0.04 2.09 1.97 2wriE1 GLU 137 HB3 -0.01 0.02 -0.16 -0.04 1.99 1.80 2wriE1 GLU 137 HG2 -0.13 -0.05 -0.02 -0.04 2.34 2.10 2wriE1 GLU 137 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2wriE1 ALA 138 H -0.02 0.34 -0.77 -0.55 8.40 7.41 2wriE1 ALA 138 HA 0.01 -0.06 0.26 -0.75 4.34 3.79 2wriE1 ALA 138 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 2wriE1 LEU 139 H -0.02 0.45 0.12 -0.55 8.37 8.38 2wriE1 LEU 139 HA -0.03 -0.09 0.33 -0.75 4.35 3.80 2wriE1 LEU 139 HB2 -0.02 0.07 0.08 -0.04 1.64 1.72 2wriE1 LEU 139 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 2wriE1 LEU 139 HG -0.02 0.22 0.08 -0.04 1.64 1.87 2wriE1 LEU 139 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.69 2wriE1 LEU 139 HD23 -0.03 -0.04 -0.06 -0.04 0.89 0.72 2wriE1 ARG 140 H -0.02 0.44 -0.38 -0.55 8.46 7.96 2wriE1 ARG 140 HA -0.01 0.00 0.30 -0.75 4.34 3.87 2wriE1 ARG 140 HB2 -0.02 -0.07 -0.12 -0.04 1.90 1.65 2wriE1 ARG 140 HB3 -0.01 0.13 -0.05 -0.04 1.80 1.82 2wriE1 ARG 140 HG2 -0.01 -0.00 0.13 -0.04 1.67 1.75 2wriE1 ARG 140 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.67 2wriE1 ARG 140 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 2wriE1 ARG 140 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2wriE1 GLN 141 H 0.00 0.54 -0.88 -0.55 8.47 7.59 2wriE1 GLN 141 HA 0.02 0.11 0.98 -0.75 4.36 4.72 2wriE1 GLN 141 HB2 0.03 0.22 0.14 -0.04 2.15 2.49 2wriE1 GLN 141 HB3 0.05 -0.17 0.16 -0.04 2.02 2.02 2wriE1 GLN 141 HG2 0.02 -0.09 0.00 -0.04 2.40 2.29 2wriE1 GLN 141 HG3 0.01 0.07 -0.31 -0.04 2.39 2.12 2wriE1 GLN 141 HE21 0.02 -0.14 -0.11 -0.04 6.97 6.70 2wriE1 GLN 141 HE22 0.01 0.06 -0.08 -0.04 7.69 7.63 2wriE1 LEU 142 H -0.01 0.75 0.20 -0.55 8.37 8.76 2wriE1 LEU 142 HA 0.01 0.00 0.59 -0.75 4.35 4.19 2wriE1 LEU 142 HB2 -0.06 0.08 0.15 -0.04 1.64 1.76 2wriE1 LEU 142 HB3 -0.19 -0.08 0.05 -0.04 1.64 1.38 2wriE1 LEU 142 HG -0.06 0.13 0.05 -0.04 1.64 1.71 2wriE1 LEU 142 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.74 2wriE1 LEU 142 HD23 -0.28 -0.03 -0.16 -0.04 0.89 0.38 2wriE1 ARG 143 H 0.16 0.14 0.20 -0.55 8.46 8.41 2wriE1 ARG 143 HA 0.05 0.18 0.78 -0.75 4.34 4.59 2wriE1 ARG 143 HB2 0.14 -0.04 -0.07 -0.04 1.90 1.89 2wriE1 ARG 143 HB3 0.06 -0.05 -0.08 -0.04 1.80 1.69 2wriE1 ARG 143 HG2 0.11 0.12 -0.47 -0.04 1.67 1.39 2wriE1 ARG 143 HG3 0.05 -0.01 -0.13 -0.04 1.67 1.54 2wriE1 ARG 143 HD2 0.03 -0.06 -0.05 -0.04 3.22 3.10 2wriE1 ARG 143 HD3 0.04 -0.02 0.25 -0.04 3.22 3.44 2wriE1 THR 144 H 0.04 0.16 0.13 -0.55 8.28 8.06 2wriE1 THR 144 HA 0.06 0.27 0.98 -0.75 4.39 4.94 2wriE1 THR 144 HB 0.02 -0.16 0.05 -0.04 4.32 4.18 2wriE1 THR 144 HG23 0.01 0.06 0.00 -0.04 1.22 1.25 2wriE1 LYS 145 H 0.04 0.26 0.15 -0.55 8.42 8.31 2wriE1 LYS 145 HA 0.02 0.07 0.30 -0.75 4.32 3.96 2wriE1 LYS 145 HB2 0.02 0.06 0.16 -0.04 1.87 2.07 2wriE1 LYS 145 HB3 0.02 -0.01 0.09 -0.04 1.79 1.84 2wriE1 LYS 145 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 2wriE1 LYS 145 HG3 0.01 -0.00 0.12 -0.04 1.46 1.55 2wriE1 LYS 145 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 2wriE1 LYS 145 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2wriE1 LYS 145 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2wriE1 LYS 145 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2wriE1 ALA 146 H 0.02 -0.03 -0.70 -0.55 8.40 7.15 2wriE1 ALA 146 HA 0.01 0.10 0.43 -0.75 4.34 4.12 2wriE1 ALA 146 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2wriE1 ASP 147 H 0.02 0.06 0.09 -0.55 8.40 8.02 2wriE1 ASP 147 HA 0.01 0.07 0.33 -0.75 4.63 4.29 2wriE1 ASP 147 HB2 0.01 0.07 0.17 -0.04 2.71 2.93 2wriE1 ASP 147 HB3 0.01 -0.00 0.14 -0.04 2.70 2.81 2wriE1 VAL 148 H 0.02 0.26 -1.11 -0.55 8.24 6.85 2wriE1 VAL 148 HA 0.01 0.14 0.64 -0.75 4.13 4.18 2wriE1 VAL 148 HB 0.01 0.10 0.07 -0.04 2.12 2.26 2wriE1 VAL 148 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.80 2wriE1 VAL 148 HG23 0.03 0.08 -0.34 -0.04 0.95 0.67 2wriE1 GLU 149 H 0.01 0.54 0.21 -0.55 8.60 8.81 2wriE1 GLU 149 HA 0.00 0.03 0.49 -0.75 4.29 4.05 2wriE1 GLU 149 HB2 0.00 0.02 0.23 -0.04 2.09 2.30 2wriE1 GLU 149 HB3 0.00 -0.06 0.21 -0.04 1.99 2.10 2wriE1 GLU 149 HG2 0.01 0.39 0.44 -0.04 2.34 3.13 2wriE1 GLU 149 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2wriE1 ARG 150 H 0.01 0.11 -0.95 -0.55 8.46 7.08 2wriE1 ARG 150 HA 0.00 0.14 0.62 -0.75 4.34 4.35 2wriE1 ARG 150 HB2 0.01 -0.03 -0.02 -0.04 1.90 1.81 2wriE1 ARG 150 HB3 0.01 0.07 -0.06 -0.04 1.80 1.78 2wriE1 ARG 150 HG2 0.01 0.03 0.05 -0.04 1.67 1.71 2wriE1 ARG 150 HG3 0.00 -0.01 0.09 -0.04 1.67 1.72 2wriE1 ARG 150 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2wriE1 ARG 150 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 2wriE1 LEU 151 H 0.00 0.65 -0.23 -0.55 8.37 8.24 2wriE1 LEU 151 HA 0.00 0.14 0.84 -0.75 4.35 4.57 2wriE1 LEU 151 HB2 0.00 0.12 0.12 -0.04 1.64 1.85 2wriE1 LEU 151 HB3 0.00 -0.09 0.13 -0.04 1.64 1.65 2wriE1 LEU 151 HG 0.01 0.24 0.08 -0.04 1.64 1.93 2wriE1 LEU 151 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2wriE1 LEU 151 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 2wriE1 ARG 152 H 0.00 0.16 -0.25 -0.55 8.46 7.82 2wriE1 ARG 152 HA 0.00 0.13 0.90 -0.75 4.34 4.61 2wriE1 ARG 152 HB2 0.00 -0.01 0.17 -0.04 1.90 2.02 2wriE1 ARG 152 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.75 2wriE1 ARG 152 HG2 -0.00 0.04 -0.12 -0.04 1.67 1.54 2wriE1 ARG 152 HG3 -0.00 0.02 -0.22 -0.04 1.67 1.43 2wriE1 ARG 152 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 2wriE1 ARG 152 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2wriE1 LYS 153 H 0.00 0.08 -0.02 -0.55 8.42 7.93 2wriE1 LYS 153 HA 0.00 0.17 0.83 -0.75 4.32 4.57 2wriE1 LYS 153 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 2wriE1 LYS 153 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 2wriE1 LYS 153 HG2 0.00 -0.01 -0.59 -0.04 1.46 0.82 2wriE1 LYS 153 HG3 0.00 -0.03 -0.10 -0.04 1.46 1.29 2wriE1 LYS 153 HD2 0.00 -0.11 0.04 -0.04 1.69 1.58 2wriE1 LYS 153 HD3 0.00 0.20 0.20 -0.04 1.68 2.05 2wriE1 LYS 153 HE2 0.00 0.26 0.13 -0.04 2.99 3.34 2wriE1 LYS 153 HE3 0.00 -0.10 0.00 -0.04 2.99 2.85 2wriE1 GLY 154 H 0.00 0.11 0.05 -0.55 8.43 8.05 2wriE1 GLY 154 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 2wriE1 GLY 154 HA3 0.00 0.01 0.36 -0.51 4.01 3.87