============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 32 1.040 43.004 -9.463 15.918 -99.200 -91.000 TRP6 32 1.020 44.675 -8.328 17.153 -99.200 -91.000 HIS 47 0.900 15.006 -21.164 21.503 -99.200 -91.000 TYR 57 0.840 34.601 -13.414 9.104 -99.200 -91.000 TYR 83 0.840 43.201 -29.063 14.491 -99.200 -91.000 HIS 101 0.900 42.415 -18.618 -6.603 -99.200 -91.000 HIS 119 0.900 22.506 -12.076 -7.303 -99.200 -91.000 TRP 120 1.040 20.024 -9.144 -1.909 -99.200 -91.000 TRP6 120 1.020 18.359 -9.727 -0.334 -99.200 -91.000 HIS 127 0.900 28.849 -13.096 -3.052 -99.200 -91.000 TYR 133 0.840 30.165 -29.117 14.464 -99.200 -91.000 PHE 143 1.000 13.830 -19.101 -0.670 -99.200 -91.000 HIS 144 0.900 15.894 -21.293 -7.140 -99.200 -91.000 PHE 149 1.000 21.754 -18.942 -4.962 -99.200 -91.000 HIS 150 0.900 18.969 -15.817 1.546 -99.200 -91.000 PHE 151 1.000 24.583 -23.525 -2.367 -99.200 -91.000 TYR 179 0.840 2.287 -23.048 -7.196 -99.200 -91.000 HIS 187 0.900 -1.138 -5.329 -0.168 -99.200 -91.000 PHE 195 1.000 6.166 -15.651 -10.509 -99.200 -91.000 HIS 213 0.900 10.377 -8.410 7.051 -99.200 -91.000 TYR 220 0.840 8.441 -10.401 4.075 -99.200 -91.000 HIS 233 0.900 20.264 -28.756 10.284 -99.200 -91.000 HIS 235 0.900 22.866 -23.942 10.374 -99.200 -91.000 PHE 240 1.000 14.245 -18.406 4.172 -99.200 -91.000 HIS 244 0.900 8.106 -14.000 17.525 -99.200 -91.000 HIS 257 0.900 -2.170 -23.820 -5.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywhE1 LEU 1 HA -0.01 -0.10 0.17 -0.75 4.35 3.67 1ywhE1 LEU 1 HB2 -0.01 0.04 0.00 -0.04 1.64 1.63 1ywhE1 LEU 1 HB3 -0.01 -0.05 -0.24 -0.04 1.64 1.30 1ywhE1 LEU 1 HG -0.00 0.09 -0.11 -0.04 1.64 1.57 1ywhE1 LEU 1 HD13 -0.01 -0.04 -0.48 -0.04 0.93 0.35 1ywhE1 LEU 1 HD23 -0.00 -0.01 -0.28 -0.04 0.89 0.56 1ywhE1 ARG 2 H -0.01 0.11 0.13 -0.55 8.46 8.14 1ywhE1 ARG 2 HA -0.01 0.37 1.12 -0.75 4.34 5.07 1ywhE1 ARG 2 HB2 -0.01 -0.12 0.12 -0.04 1.90 1.85 1ywhE1 ARG 2 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 1ywhE1 ARG 2 HG2 -0.01 0.07 -0.00 -0.04 1.67 1.69 1ywhE1 ARG 2 HG3 -0.01 0.00 -0.29 -0.04 1.67 1.34 1ywhE1 ARG 2 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 1ywhE1 ARG 2 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1ywhE1 CYS 3 H -0.01 0.51 0.27 -0.55 8.50 8.72 1ywhE1 CYS 3 HA -0.01 0.00 0.89 -0.75 4.58 4.71 1ywhE1 CYS 3 HB2 -0.01 -0.04 -0.19 -0.04 2.97 2.69 1ywhE1 CYS 3 HB3 -0.01 0.08 0.01 -0.04 2.97 3.01 1ywhE1 MET 4 H -0.01 0.07 0.10 -0.55 8.47 8.08 1ywhE1 MET 4 HA -0.01 0.21 0.83 -0.75 4.52 4.79 1ywhE1 MET 4 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.17 1ywhE1 MET 4 HB3 -0.01 0.04 -0.10 -0.04 2.03 1.93 1ywhE1 MET 4 HG2 -0.00 -0.08 -0.06 -0.04 2.63 2.45 1ywhE1 MET 4 HG3 -0.00 0.05 -0.08 -0.04 2.56 2.48 1ywhE1 MET 4 HE3 -0.00 -0.04 -0.14 -0.04 2.10 1.88 1ywhE1 GLN 5 H -0.01 0.51 0.22 -0.55 8.47 8.64 1ywhE1 GLN 5 HA -0.01 0.34 0.70 -0.75 4.36 4.64 1ywhE1 GLN 5 HB2 -0.01 -0.06 -0.07 -0.04 2.15 1.97 1ywhE1 GLN 5 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.02 1ywhE1 GLN 5 HG2 -0.01 -0.04 -0.16 -0.04 2.40 2.16 1ywhE1 GLN 5 HG3 -0.01 0.13 0.02 -0.04 2.39 2.50 1ywhE1 GLN 5 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 1ywhE1 GLN 5 HE22 -0.01 -0.04 0.05 -0.04 7.69 7.65 1ywhE1 CYS 6 H -0.01 0.46 0.24 -0.55 8.50 8.65 1ywhE1 CYS 6 HA -0.01 0.47 1.16 -0.75 4.58 5.45 1ywhE1 CYS 6 HB2 -0.01 -0.09 0.00 -0.04 2.97 2.83 1ywhE1 CYS 6 HB3 -0.01 0.11 -0.11 -0.04 2.97 2.92 1ywhE1 LYS 7 H -0.01 0.44 0.28 -0.55 8.42 8.58 1ywhE1 LYS 7 HA -0.00 0.14 0.79 -0.75 4.32 4.49 1ywhE1 LYS 7 HB2 -0.01 -0.10 0.16 -0.04 1.87 1.88 1ywhE1 LYS 7 HB3 -0.00 -0.06 0.20 -0.04 1.79 1.88 1ywhE1 LYS 7 HG2 -0.00 0.04 0.06 -0.04 1.46 1.51 1ywhE1 LYS 7 HG3 -0.00 0.09 0.09 -0.04 1.46 1.59 1ywhE1 LYS 7 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 1ywhE1 LYS 7 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1ywhE1 LYS 7 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1ywhE1 LYS 7 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1ywhE1 THR 8 H -0.01 0.13 0.22 -0.55 8.28 8.07 1ywhE1 THR 8 HA -0.01 0.35 0.43 -0.75 4.39 4.41 1ywhE1 THR 8 HB -0.01 0.03 0.11 -0.04 4.32 4.41 1ywhE1 THR 8 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1ywhE1 ASN 9 H -0.01 -0.02 -0.20 -0.55 8.53 7.75 1ywhE1 ASN 9 HA -0.01 0.07 0.49 -0.75 4.76 4.55 1ywhE1 ASN 9 HB2 -0.01 -0.11 -0.03 -0.04 2.88 2.69 1ywhE1 ASN 9 HB3 -0.01 -0.03 -0.28 -0.04 2.79 2.43 1ywhE1 ASN 9 HD21 -0.00 0.04 0.02 -0.04 7.03 7.04 1ywhE1 ASN 9 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.70 1ywhE1 GLY 10 H -0.01 0.74 -0.26 -0.55 8.43 8.35 1ywhE1 GLY 10 HA2 -0.01 0.03 0.25 -0.51 4.01 3.78 1ywhE1 GLY 10 HA3 -0.01 0.13 0.72 -0.51 4.01 4.34 1ywhE1 ASP 11 H -0.01 -0.02 -0.12 -0.55 8.40 7.70 1ywhE1 ASP 11 HA -0.01 0.14 0.73 -0.75 4.63 4.74 1ywhE1 ASP 11 HB2 -0.01 0.04 0.02 -0.04 2.71 2.72 1ywhE1 ASP 11 HB3 -0.01 -0.13 0.15 -0.04 2.70 2.68 1ywhE1 CYS 12 H -0.01 0.23 0.22 -0.55 8.50 8.40 1ywhE1 CYS 12 HA -0.01 0.51 1.05 -0.75 4.58 5.38 1ywhE1 CYS 12 HB2 -0.01 -0.01 0.03 -0.04 2.97 2.94 1ywhE1 CYS 12 HB3 -0.01 -0.01 -0.06 -0.04 2.97 2.86 1ywhE1 ARG 13 H -0.01 0.44 0.38 -0.55 8.46 8.72 1ywhE1 ARG 13 HA -0.00 0.13 0.71 -0.75 4.34 4.42 1ywhE1 ARG 13 HB2 -0.00 0.06 0.14 -0.04 1.90 2.05 1ywhE1 ARG 13 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 1ywhE1 ARG 13 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.66 1ywhE1 ARG 13 HG3 -0.01 -0.02 -0.30 -0.04 1.67 1.30 1ywhE1 ARG 13 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.10 1ywhE1 ARG 13 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 1ywhE1 VAL 14 H -0.00 0.15 0.17 -0.55 8.24 8.01 1ywhE1 VAL 14 HA -0.01 0.17 0.94 -0.75 4.13 4.48 1ywhE1 VAL 14 HB -0.00 -0.02 0.09 -0.04 2.12 2.15 1ywhE1 VAL 14 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.79 1ywhE1 VAL 14 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.89 1ywhE1 GLU 15 H -0.01 0.75 0.30 -0.55 8.60 9.09 1ywhE1 GLU 15 HA -0.01 0.18 0.96 -0.75 4.29 4.67 1ywhE1 GLU 15 HB2 -0.01 0.01 -0.10 -0.04 2.09 1.95 1ywhE1 GLU 15 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 1ywhE1 GLU 15 HG2 -0.02 -0.07 -0.47 -0.04 2.34 1.74 1ywhE1 GLU 15 HG3 -0.01 0.12 -0.23 -0.04 2.34 2.17 1ywhE1 GLU 16 H -0.01 0.18 0.09 -0.55 8.60 8.31 1ywhE1 GLU 16 HA -0.01 0.21 1.03 -0.75 4.29 4.76 1ywhE1 GLU 16 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 1ywhE1 GLU 16 HB3 -0.01 0.12 0.05 -0.04 1.99 2.11 1ywhE1 GLU 16 HG2 -0.01 -0.07 -0.11 -0.04 2.34 2.11 1ywhE1 GLU 16 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 1ywhE1 CYS 17 H -0.02 0.57 0.18 -0.55 8.50 8.70 1ywhE1 CYS 17 HA -0.03 -0.16 0.30 -0.75 4.58 3.94 1ywhE1 CYS 17 HB2 -0.02 0.11 0.10 -0.04 2.97 3.12 1ywhE1 CYS 17 HB3 -0.04 0.24 0.12 -0.04 2.97 3.25 1ywhE1 ALA 18 H -0.04 0.01 0.14 -0.55 8.40 7.96 1ywhE1 ALA 18 HA -0.02 0.10 0.59 -0.75 4.34 4.25 1ywhE1 ALA 18 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.41 1ywhE1 LEU 19 H -0.01 0.09 0.15 -0.55 8.37 8.05 1ywhE1 LEU 19 HA -0.01 0.08 0.48 -0.75 4.35 4.15 1ywhE1 LEU 19 HB2 -0.00 -0.01 0.17 -0.04 1.64 1.76 1ywhE1 LEU 19 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 1ywhE1 LEU 19 HG -0.00 -0.00 0.03 -0.04 1.64 1.63 1ywhE1 LEU 19 HD13 0.00 -0.02 0.03 -0.04 0.93 0.89 1ywhE1 LEU 19 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 1ywhE1 GLY 20 H -0.00 0.16 0.11 -0.55 8.43 8.14 1ywhE1 GLY 20 HA2 0.02 -0.02 0.35 -0.51 4.01 3.84 1ywhE1 GLY 20 HA3 0.02 0.16 0.66 -0.51 4.01 4.34 1ywhE1 GLN 21 H -0.03 0.56 -0.37 -0.55 8.47 8.09 1ywhE1 GLN 21 HA -0.07 0.08 0.87 -0.75 4.36 4.48 1ywhE1 GLN 21 HB2 -0.09 -0.01 0.07 -0.04 2.15 2.09 1ywhE1 GLN 21 HB3 -0.15 0.06 -0.24 -0.04 2.02 1.65 1ywhE1 GLN 21 HG2 -0.20 -0.04 -0.62 -0.04 2.40 1.49 1ywhE1 GLN 21 HG3 -0.12 -0.00 -0.27 -0.04 2.39 1.95 1ywhE1 GLN 21 HE21 -0.23 0.15 -0.17 -0.04 6.97 6.68 1ywhE1 GLN 21 HE22 -0.16 -0.10 -0.33 -0.04 7.69 7.06 1ywhE1 ASP 22 H -0.01 0.16 -0.10 -0.55 8.40 7.91 1ywhE1 ASP 22 HA -0.01 0.21 0.61 -0.75 4.63 4.68 1ywhE1 ASP 22 HB2 0.00 0.02 0.18 -0.04 2.71 2.87 1ywhE1 ASP 22 HB3 -0.00 0.00 -0.03 -0.04 2.70 2.64 1ywhE1 LEU 23 H -0.02 0.40 -0.20 -0.55 8.37 8.01 1ywhE1 LEU 23 HA 0.00 0.19 0.69 -0.75 4.35 4.47 1ywhE1 LEU 23 HB2 0.01 0.02 -0.24 -0.04 1.64 1.40 1ywhE1 LEU 23 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.47 1ywhE1 LEU 23 HG 0.01 0.03 -0.42 -0.04 1.64 1.23 1ywhE1 LEU 23 HD13 0.03 0.06 -0.06 -0.04 0.93 0.92 1ywhE1 LEU 23 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.63 1ywhE1 CYS 24 H -0.00 0.58 0.31 -0.55 8.50 8.85 1ywhE1 CYS 24 HA -0.01 0.22 1.04 -0.75 4.58 5.08 1ywhE1 CYS 24 HB2 -0.00 -0.03 -0.03 -0.04 2.97 2.86 1ywhE1 CYS 24 HB3 -0.00 0.02 0.03 -0.04 2.97 2.97 1ywhE1 ARG 25 H -0.00 0.75 0.39 -0.55 8.46 9.05 1ywhE1 ARG 25 HA 0.01 0.38 1.13 -0.75 4.34 5.10 1ywhE1 ARG 25 HB2 0.01 0.00 -0.07 -0.04 1.90 1.80 1ywhE1 ARG 25 HB3 0.02 -0.03 -0.21 -0.04 1.80 1.54 1ywhE1 ARG 25 HG2 0.01 0.02 -0.22 -0.04 1.67 1.44 1ywhE1 ARG 25 HG3 0.01 -0.14 -0.04 -0.04 1.67 1.45 1ywhE1 ARG 25 HD2 0.02 0.01 -0.21 -0.04 3.22 2.99 1ywhE1 ARG 25 HD3 0.03 -0.01 -0.18 -0.04 3.22 3.02 1ywhE1 THR 26 H 0.01 0.62 0.34 -0.55 8.28 8.71 1ywhE1 THR 26 HA 0.00 0.26 0.87 -0.75 4.39 4.76 1ywhE1 THR 26 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 1ywhE1 THR 26 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 1ywhE1 THR 27 H 0.00 0.80 0.35 -0.55 8.28 8.89 1ywhE1 THR 27 HA 0.00 0.36 1.23 -0.75 4.39 5.23 1ywhE1 THR 27 HB 0.00 -0.09 0.21 -0.04 4.32 4.40 1ywhE1 THR 27 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1ywhE1 ILE 28 H -0.00 0.71 0.41 -0.55 8.25 8.82 1ywhE1 ILE 28 HA -0.01 0.39 1.17 -0.75 4.18 4.98 1ywhE1 ILE 28 HB -0.01 -0.07 0.13 -0.04 1.89 1.90 1ywhE1 ILE 28 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 1ywhE1 ILE 28 HG13 -0.01 -0.10 -0.41 -0.04 1.21 0.65 1ywhE1 ILE 28 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.63 1ywhE1 ILE 28 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 1ywhE1 VAL 29 H -0.02 0.55 0.32 -0.55 8.24 8.54 1ywhE1 VAL 29 HA -0.02 0.31 1.06 -0.75 4.13 4.73 1ywhE1 VAL 29 HB -0.01 -0.00 0.06 -0.04 2.12 2.12 1ywhE1 VAL 29 HG13 -0.02 -0.01 0.09 -0.04 0.97 0.98 1ywhE1 VAL 29 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.74 1ywhE1 ARG 30 H -0.04 0.66 0.28 -0.55 8.46 8.81 1ywhE1 ARG 30 HA -0.10 0.33 1.07 -0.75 4.34 4.89 1ywhE1 ARG 30 HB2 -0.04 -0.08 0.19 -0.04 1.90 1.92 1ywhE1 ARG 30 HB3 -0.10 0.03 0.07 -0.04 1.80 1.76 1ywhE1 ARG 30 HG2 -0.07 0.05 0.01 -0.04 1.67 1.62 1ywhE1 ARG 30 HG3 -0.04 -0.08 -0.24 -0.04 1.67 1.26 1ywhE1 ARG 30 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.07 1ywhE1 ARG 30 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.07 1ywhE1 LEU 31 H -0.17 0.51 0.26 -0.55 8.37 8.42 1ywhE1 LEU 31 HA -0.02 0.29 0.94 -0.75 4.35 4.82 1ywhE1 LEU 31 HB2 0.02 -0.07 0.11 -0.04 1.64 1.65 1ywhE1 LEU 31 HB3 -0.04 0.05 -0.18 -0.04 1.64 1.43 1ywhE1 LEU 31 HG -0.01 0.02 -0.15 -0.04 1.64 1.47 1ywhE1 LEU 31 HD13 -0.06 -0.00 -0.22 -0.04 0.93 0.60 1ywhE1 LEU 31 HD23 -0.00 -0.00 -0.27 -0.04 0.89 0.57 1ywhE1 TRP 32 H 0.19 0.18 0.09 -0.55 7.97 7.88 1ywhE1 TRP 32 HA -0.01 0.33 1.12 -0.75 4.62 5.31 1ywhE1 TRP 32 HB2 -0.02 -0.09 0.02 -0.04 3.23 3.10 1ywhE1 TRP 32 HB3 -0.01 0.10 -0.14 -0.04 3.23 3.14 1ywhE1 TRP 32 HD1 -0.03 0.11 -0.09 -0.04 7.22 7.17 1ywhE1 TRP 32 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.11 1ywhE1 TRP 32 HE3 -0.00 0.09 -0.39 -0.04 7.59 7.24 1ywhE1 TRP 32 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.34 1ywhE1 TRP 32 HZ3 -0.00 0.12 -0.42 -0.04 7.13 6.79 1ywhE1 TRP 32 HH2 -0.01 0.01 -0.08 -0.04 7.19 7.08 1ywhE1 GLU 33 H 0.06 0.59 0.22 -0.55 8.60 8.92 1ywhE1 GLU 33 HA 0.12 0.16 0.87 -0.75 4.29 4.68 1ywhE1 GLU 33 HB2 0.03 -0.03 -0.04 -0.04 2.09 2.00 1ywhE1 GLU 33 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.94 1ywhE1 GLU 33 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 1ywhE1 GLU 33 HG3 0.05 -0.04 0.05 -0.04 2.34 2.36 1ywhE1 GLU 34 H 0.09 0.14 0.10 -0.55 8.60 8.38 1ywhE1 GLU 34 HA 0.08 0.06 0.32 -0.75 4.29 3.99 1ywhE1 GLU 34 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 1ywhE1 GLU 34 HB3 0.07 0.13 0.25 -0.04 1.99 2.40 1ywhE1 GLU 34 HG2 0.05 0.04 0.06 -0.04 2.34 2.44 1ywhE1 GLU 34 HG3 0.07 -0.16 0.14 -0.04 2.34 2.35 1ywhE1 GLY 35 H 0.12 0.14 0.13 -0.55 8.43 8.26 1ywhE1 GLY 35 HA2 0.30 0.20 0.77 -0.51 4.01 4.78 1ywhE1 GLY 35 HA3 0.17 -0.01 0.35 -0.51 4.01 4.00 1ywhE1 GLU 36 H 0.21 0.65 -0.18 -0.55 8.60 8.74 1ywhE1 GLU 36 HA -0.02 0.16 0.99 -0.75 4.29 4.67 1ywhE1 GLU 36 HB2 0.01 0.12 0.12 -0.04 2.09 2.30 1ywhE1 GLU 36 HB3 -0.07 0.04 -0.06 -0.04 1.99 1.86 1ywhE1 GLU 36 HG2 0.04 0.07 -0.16 -0.04 2.34 2.25 1ywhE1 GLU 36 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.22 1ywhE1 GLU 37 H -0.45 0.17 0.14 -0.55 8.60 7.92 1ywhE1 GLU 37 HA -1.09 0.29 1.00 -0.75 4.29 3.73 1ywhE1 GLU 37 HB2 -1.24 -0.04 0.08 -0.04 2.09 0.85 1ywhE1 GLU 37 HB3 -0.50 -0.02 0.14 -0.04 1.99 1.56 1ywhE1 GLU 37 HG2 -0.51 0.06 -0.03 -0.04 2.34 1.82 1ywhE1 GLU 37 HG3 -1.45 0.05 0.01 -0.04 2.34 0.90 1ywhE1 LEU 38 H -0.31 0.47 0.26 -0.55 8.37 8.24 1ywhE1 LEU 38 HA -0.15 0.20 0.96 -0.75 4.35 4.61 1ywhE1 LEU 38 HB2 -0.10 -0.06 -0.02 -0.04 1.64 1.42 1ywhE1 LEU 38 HB3 -0.08 0.03 0.01 -0.04 1.64 1.55 1ywhE1 LEU 38 HG -0.05 0.01 -0.05 -0.04 1.64 1.51 1ywhE1 LEU 38 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.68 1ywhE1 LEU 38 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.66 1ywhE1 GLU 39 H -0.08 0.23 0.18 -0.55 8.60 8.39 1ywhE1 GLU 39 HA -0.08 0.39 0.87 -0.75 4.29 4.72 1ywhE1 GLU 39 HB2 -0.09 -0.00 -0.15 -0.04 2.09 1.80 1ywhE1 GLU 39 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.92 1ywhE1 GLU 39 HG2 -0.04 0.01 -0.15 -0.04 2.34 2.11 1ywhE1 GLU 39 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 1ywhE1 LEU 40 H -0.04 0.55 0.32 -0.55 8.37 8.65 1ywhE1 LEU 40 HA -0.03 0.19 0.89 -0.75 4.35 4.65 1ywhE1 LEU 40 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.71 1ywhE1 LEU 40 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.57 1ywhE1 LEU 40 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 1ywhE1 LEU 40 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1ywhE1 LEU 40 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1ywhE1 VAL 41 H -0.02 0.26 0.16 -0.55 8.24 8.09 1ywhE1 VAL 41 HA -0.01 0.39 1.13 -0.75 4.13 4.88 1ywhE1 VAL 41 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 1ywhE1 VAL 41 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1ywhE1 VAL 41 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 1ywhE1 GLU 42 H -0.01 0.67 0.34 -0.55 8.60 9.05 1ywhE1 GLU 42 HA -0.01 0.37 0.83 -0.75 4.29 4.73 1ywhE1 GLU 42 HB2 -0.00 -0.07 -0.09 -0.04 2.09 1.89 1ywhE1 GLU 42 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 1ywhE1 GLU 42 HG2 0.00 0.02 -0.12 -0.04 2.34 2.21 1ywhE1 GLU 42 HG3 -0.00 0.09 0.21 -0.04 2.34 2.60 1ywhE1 LYS 43 H -0.00 0.50 0.36 -0.55 8.42 8.71 1ywhE1 LYS 43 HA -0.00 0.34 1.11 -0.75 4.32 5.01 1ywhE1 LYS 43 HB2 -0.01 -0.19 0.00 -0.04 1.87 1.64 1ywhE1 LYS 43 HB3 -0.00 0.15 0.08 -0.04 1.79 1.97 1ywhE1 LYS 43 HG2 -0.00 0.05 0.08 -0.04 1.46 1.55 1ywhE1 LYS 43 HG3 -0.01 -0.11 -0.38 -0.04 1.46 0.93 1ywhE1 LYS 43 HD2 -0.01 -0.08 -0.09 -0.04 1.69 1.48 1ywhE1 LYS 43 HD3 -0.00 0.20 0.06 -0.04 1.68 1.90 1ywhE1 LYS 43 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1ywhE1 LYS 43 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1ywhE1 SER 44 H -0.00 0.45 0.39 -0.55 8.46 8.76 1ywhE1 SER 44 HA -0.01 0.11 0.41 -0.75 4.49 4.24 1ywhE1 SER 44 HB2 -0.02 0.08 0.13 -0.04 3.95 4.10 1ywhE1 SER 44 HB3 -0.01 0.08 0.31 -0.04 3.93 4.27 1ywhE1 CYS 45 H -0.02 0.09 0.11 -0.55 8.50 8.13 1ywhE1 CYS 45 HA -0.03 0.21 0.79 -0.75 4.58 4.80 1ywhE1 CYS 45 HB2 -0.05 -0.06 0.12 -0.04 2.97 2.93 1ywhE1 CYS 45 HB3 -0.06 0.15 0.02 -0.04 2.97 3.04 1ywhE1 THR 46 H -0.03 0.86 0.27 -0.55 8.28 8.83 1ywhE1 THR 46 HA -0.14 0.15 0.66 -0.75 4.39 4.30 1ywhE1 THR 46 HB 0.02 0.01 -0.22 -0.04 4.32 4.09 1ywhE1 THR 46 HG23 0.02 0.03 -0.37 -0.04 1.22 0.87 1ywhE1 HIS 47 H 0.23 0.09 0.01 -0.55 8.41 8.20 1ywhE1 HIS 47 HA 0.01 0.18 0.31 -0.75 4.63 4.38 1ywhE1 HIS 47 HB2 0.01 0.01 -0.10 -0.04 3.26 3.15 1ywhE1 HIS 47 HB3 0.01 -0.02 0.03 -0.04 3.20 3.18 1ywhE1 HIS 47 HD2 0.01 0.03 -0.06 -0.04 6.97 6.91 1ywhE1 HIS 47 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 1ywhE1 SER 48 H 0.10 0.35 0.22 -0.55 8.46 8.59 1ywhE1 SER 48 HA 0.04 0.02 0.28 -0.75 4.49 4.07 1ywhE1 SER 48 HB2 0.03 0.02 0.06 -0.04 3.95 4.01 1ywhE1 SER 48 HB3 0.04 0.06 0.18 -0.04 3.93 4.17 1ywhE1 GLU 49 H 0.05 0.08 -0.05 -0.55 8.60 8.13 1ywhE1 GLU 49 HA 0.03 0.13 0.56 -0.75 4.29 4.26 1ywhE1 GLU 49 HB2 0.01 -0.04 0.13 -0.04 2.09 2.16 1ywhE1 GLU 49 HB3 0.01 -0.02 0.22 -0.04 1.99 2.16 1ywhE1 GLU 49 HG2 -0.01 0.04 0.07 -0.04 2.34 2.41 1ywhE1 GLU 49 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 1ywhE1 LYS 50 H 0.04 0.62 0.03 -0.55 8.42 8.55 1ywhE1 LYS 50 HA 0.04 0.06 0.45 -0.75 4.32 4.13 1ywhE1 LYS 50 HB2 0.05 0.05 -0.12 -0.04 1.87 1.81 1ywhE1 LYS 50 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 1ywhE1 LYS 50 HG2 0.09 -0.05 -0.79 -0.04 1.46 0.67 1ywhE1 LYS 50 HG3 0.13 -0.18 -0.14 -0.04 1.46 1.23 1ywhE1 LYS 50 HD2 0.04 0.05 0.11 -0.04 1.69 1.86 1ywhE1 LYS 50 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.53 1ywhE1 LYS 50 HE2 0.08 -0.05 -0.06 -0.04 2.99 2.92 1ywhE1 LYS 50 HE3 0.06 0.02 -0.06 -0.04 2.99 2.97 1ywhE1 THR 51 H 0.01 0.20 0.07 -0.55 8.28 8.02 1ywhE1 THR 51 HA 0.03 0.17 0.79 -0.75 4.39 4.63 1ywhE1 THR 51 HB 0.05 -0.03 0.13 -0.04 4.32 4.43 1ywhE1 THR 51 HG23 0.03 -0.01 -0.22 -0.04 1.22 0.98 1ywhE1 ASN 52 H 0.07 0.09 0.16 -0.55 8.53 8.31 1ywhE1 ASN 52 HA 0.05 0.26 0.74 -0.75 4.76 5.06 1ywhE1 ASN 52 HB2 0.18 -0.04 0.17 -0.04 2.88 3.15 1ywhE1 ASN 52 HB3 0.11 0.03 0.07 -0.04 2.79 2.96 1ywhE1 ASN 52 HD21 0.02 0.04 0.10 -0.04 7.03 7.15 1ywhE1 ASN 52 HD22 0.03 -0.01 0.07 -0.04 7.74 7.79 1ywhE1 ARG 53 H 0.03 0.53 0.45 -0.55 8.46 8.92 1ywhE1 ARG 53 HA -0.04 0.15 0.65 -0.75 4.34 4.35 1ywhE1 ARG 53 HB2 -0.18 0.10 0.19 -0.04 1.90 1.96 1ywhE1 ARG 53 HB3 -0.18 0.01 -0.09 -0.04 1.80 1.51 1ywhE1 ARG 53 HG2 -0.03 -0.06 0.13 -0.04 1.67 1.67 1ywhE1 ARG 53 HG3 -0.07 -0.01 -0.08 -0.04 1.67 1.47 1ywhE1 ARG 53 HD2 -0.07 0.03 -0.08 -0.04 3.22 3.06 1ywhE1 ARG 53 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.12 1ywhE1 THR 54 H -0.00 0.55 0.40 -0.55 8.28 8.68 1ywhE1 THR 54 HA 0.03 0.30 1.08 -0.75 4.39 5.04 1ywhE1 THR 54 HB 0.15 -0.07 0.10 -0.04 4.32 4.45 1ywhE1 THR 54 HG23 0.05 -0.03 -0.20 -0.04 1.22 1.00 1ywhE1 LEU 55 H 0.03 0.69 0.42 -0.55 8.37 8.95 1ywhE1 LEU 55 HA 0.05 0.26 0.83 -0.75 4.35 4.75 1ywhE1 LEU 55 HB2 0.03 -0.00 -0.24 -0.04 1.64 1.38 1ywhE1 LEU 55 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 1ywhE1 LEU 55 HG 0.05 -0.00 -0.06 -0.04 1.64 1.60 1ywhE1 LEU 55 HD13 0.19 -0.02 -0.16 -0.04 0.93 0.90 1ywhE1 LEU 55 HD23 0.14 0.02 -0.04 -0.04 0.89 0.97 1ywhE1 SER 56 H 0.09 0.77 0.36 -0.55 8.46 9.14 1ywhE1 SER 56 HA -0.05 0.36 0.68 -0.75 4.49 4.73 1ywhE1 SER 56 HB2 -0.02 0.04 0.08 -0.04 3.95 4.00 1ywhE1 SER 56 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.85 1ywhE1 TYR 57 H -0.35 0.56 0.34 -0.55 8.29 8.28 1ywhE1 TYR 57 HA 0.03 0.04 0.72 -0.75 4.56 4.61 1ywhE1 TYR 57 HB2 0.03 0.06 0.13 -0.04 3.06 3.24 1ywhE1 TYR 57 HB3 0.03 0.11 0.06 -0.04 2.98 3.14 1ywhE1 TYR 57 HD2 0.03 0.10 -0.24 -0.04 7.15 7.00 1ywhE1 TYR 57 HE2 0.03 -0.04 -0.08 -0.04 6.85 6.72 1ywhE1 ARG 58 H 0.13 0.16 0.13 -0.55 8.46 8.32 1ywhE1 ARG 58 HA 0.04 0.04 0.56 -0.75 4.34 4.23 1ywhE1 ARG 58 HB2 0.09 0.02 0.04 -0.04 1.90 2.02 1ywhE1 ARG 58 HB3 0.06 0.03 -0.17 -0.04 1.80 1.67 1ywhE1 ARG 58 HG2 0.03 -0.04 0.09 -0.04 1.67 1.71 1ywhE1 ARG 58 HG3 0.04 0.09 -0.02 -0.04 1.67 1.74 1ywhE1 ARG 58 HD2 0.03 0.03 -0.08 -0.04 3.22 3.16 1ywhE1 ARG 58 HD3 0.01 -0.13 0.01 -0.04 3.22 3.07 1ywhE1 THR 59 H 0.02 0.23 0.39 -0.55 8.28 8.37 1ywhE1 THR 59 HA 0.10 0.12 0.82 -0.75 4.39 4.69 1ywhE1 THR 59 HB 0.05 -0.03 -0.28 -0.04 4.32 4.02 1ywhE1 THR 59 HG23 0.10 -0.00 -0.16 -0.04 1.22 1.12 1ywhE1 GLY 60 H -0.04 0.11 0.37 -0.55 8.43 8.31 1ywhE1 GLY 60 HA2 -0.04 0.14 0.41 -0.51 4.01 4.02 1ywhE1 GLY 60 HA3 -0.08 0.07 0.40 -0.51 4.01 3.89 1ywhE1 LEU 61 H -0.05 -0.03 0.29 -0.55 8.37 8.04 1ywhE1 LYS 62 H -0.32 0.22 -0.51 -0.55 8.42 7.26 1ywhE1 LYS 62 HA -0.27 0.15 0.44 -0.75 4.32 3.88 1ywhE1 LYS 62 HB2 -0.34 -0.12 -0.08 -0.04 1.87 1.29 1ywhE1 LYS 62 HB3 -1.26 0.09 -0.03 -0.04 1.79 0.55 1ywhE1 LYS 62 HG2 -1.69 0.06 -0.02 -0.04 1.46 -0.24 1ywhE1 LYS 62 HG3 -0.62 0.02 -0.10 -0.04 1.46 0.72 1ywhE1 LYS 62 HD2 -0.41 -0.01 -0.07 -0.04 1.69 1.16 1ywhE1 LYS 62 HD3 -0.93 0.01 -0.10 -0.04 1.68 0.62 1ywhE1 LYS 62 HE2 -1.44 -0.01 -0.07 -0.04 2.99 1.43 1ywhE1 LYS 62 HE3 -0.63 0.00 -0.04 -0.04 2.99 2.28 1ywhE1 ILE 63 H 0.19 0.26 0.04 -0.55 8.25 8.20 1ywhE1 ILE 63 HA 0.01 0.07 0.84 -0.75 4.18 4.35 1ywhE1 ILE 63 HB -0.02 0.05 -0.19 -0.04 1.89 1.69 1ywhE1 ILE 63 HG12 0.08 -0.01 -0.08 -0.04 1.49 1.44 1ywhE1 ILE 63 HG13 0.05 0.01 -0.36 -0.04 1.21 0.87 1ywhE1 ILE 63 HG23 0.02 0.01 -0.31 -0.04 0.93 0.60 1ywhE1 ILE 63 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 1ywhE1 THR 64 H -0.27 0.76 0.26 -0.55 8.28 8.48 1ywhE1 THR 64 HA -0.08 0.29 1.14 -0.75 4.39 4.98 1ywhE1 THR 64 HB -1.04 0.01 0.20 -0.04 4.32 3.45 1ywhE1 THR 64 HG23 -0.17 0.01 -0.16 -0.04 1.22 0.85 1ywhE1 SER 65 H -0.06 0.75 0.30 -0.55 8.46 8.90 1ywhE1 SER 65 HA -0.05 0.17 1.08 -0.75 4.49 4.93 1ywhE1 SER 65 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.84 1ywhE1 SER 65 HB3 -0.02 0.01 0.15 -0.04 3.93 4.03 1ywhE1 LEU 66 H -0.01 0.70 0.47 -0.55 8.37 8.98 1ywhE1 LEU 66 HA -0.01 0.30 1.14 -0.75 4.35 5.02 1ywhE1 LEU 66 HB2 0.00 -0.02 -0.10 -0.04 1.64 1.47 1ywhE1 LEU 66 HB3 0.02 0.02 0.10 -0.04 1.64 1.74 1ywhE1 LEU 66 HG 0.01 -0.04 -0.23 -0.04 1.64 1.34 1ywhE1 LEU 66 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 1ywhE1 LEU 66 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.75 1ywhE1 THR 67 H -0.00 0.80 0.44 -0.55 8.28 8.98 1ywhE1 THR 67 HA 0.01 0.19 1.14 -0.75 4.39 4.97 1ywhE1 THR 67 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 1ywhE1 THR 67 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 1ywhE1 GLU 68 H 0.02 0.64 0.40 -0.55 8.60 9.11 1ywhE1 GLU 68 HA 0.01 0.31 1.08 -0.75 4.29 4.94 1ywhE1 GLU 68 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 1ywhE1 GLU 68 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 1ywhE1 GLU 68 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.17 1ywhE1 GLU 68 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1ywhE1 VAL 69 H 0.01 0.77 0.37 -0.55 8.24 8.83 1ywhE1 VAL 69 HA 0.02 0.11 1.11 -0.75 4.13 4.61 1ywhE1 VAL 69 HB 0.01 0.06 0.02 -0.04 2.12 2.17 1ywhE1 VAL 69 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1ywhE1 VAL 69 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 1ywhE1 VAL 70 H 0.02 0.16 0.19 -0.55 8.24 8.06 1ywhE1 VAL 70 HA 0.01 0.39 1.00 -0.75 4.13 4.78 1ywhE1 VAL 70 HB 0.02 -0.03 -0.41 -0.04 2.12 1.67 1ywhE1 VAL 70 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 1ywhE1 VAL 70 HG23 0.02 0.00 -0.23 -0.04 0.95 0.70 1ywhE1 CYS 71 H 0.01 0.56 0.33 -0.55 8.50 8.85 1ywhE1 CYS 71 HA 0.01 0.09 0.58 -0.75 4.58 4.50 1ywhE1 CYS 71 HB2 0.00 -0.09 0.10 -0.04 2.97 2.95 1ywhE1 CYS 71 HB3 0.01 0.14 -0.09 -0.04 2.97 2.99 1ywhE1 GLY 72 H 0.01 0.15 0.16 -0.55 8.43 8.20 1ywhE1 GLY 72 HA2 0.00 0.25 0.75 -0.51 4.01 4.50 1ywhE1 GLY 72 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 1ywhE1 LEU 73 H 0.00 0.08 -0.16 -0.55 8.37 7.75 1ywhE1 LEU 73 HA -0.00 0.21 0.89 -0.75 4.35 4.70 1ywhE1 LEU 73 HB2 0.00 -0.02 0.01 -0.04 1.64 1.60 1ywhE1 LEU 73 HB3 -0.00 0.06 0.03 -0.04 1.64 1.69 1ywhE1 LEU 73 HG 0.00 -0.14 -0.18 -0.04 1.64 1.28 1ywhE1 LEU 73 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1ywhE1 LEU 73 HD23 0.00 0.03 -0.02 -0.04 0.89 0.87 1ywhE1 ASP 74 H -0.00 0.13 0.15 -0.55 8.40 8.14 1ywhE1 ASP 74 HA -0.00 0.12 0.49 -0.75 4.63 4.48 1ywhE1 ASP 74 HB2 -0.00 -0.01 0.17 -0.04 2.71 2.83 1ywhE1 ASP 74 HB3 -0.00 0.03 -0.00 -0.04 2.70 2.69 1ywhE1 LEU 75 H -0.00 0.82 0.39 -0.55 8.37 9.03 1ywhE1 LEU 75 HA -0.00 -0.15 0.34 -0.75 4.35 3.78 1ywhE1 LEU 75 HB2 -0.00 0.18 -0.19 -0.04 1.64 1.59 1ywhE1 LEU 75 HB3 -0.00 -0.03 0.13 -0.04 1.64 1.69 1ywhE1 LEU 75 HG -0.00 -0.01 -0.22 -0.04 1.64 1.37 1ywhE1 LEU 75 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 1ywhE1 LEU 75 HD23 -0.00 0.00 -0.28 -0.04 0.89 0.56 1ywhE1 CYS 76 H -0.00 0.46 -0.24 -0.55 8.50 8.17 1ywhE1 CYS 76 HA -0.00 0.14 0.44 -0.75 4.58 4.41 1ywhE1 CYS 76 HB2 0.00 -0.01 0.10 -0.04 2.97 3.02 1ywhE1 CYS 76 HB3 -0.00 -0.00 -0.07 -0.04 2.97 2.86 1ywhE1 ASN 77 H -0.00 -0.03 -0.65 -0.55 8.53 7.31 1ywhE1 ASN 77 HA -0.00 0.29 0.78 -0.75 4.76 5.07 1ywhE1 ASN 77 HB2 -0.00 0.04 0.02 -0.04 2.88 2.90 1ywhE1 ASN 77 HB3 -0.00 0.04 -0.23 -0.04 2.79 2.56 1ywhE1 ASN 77 HD21 -0.01 0.41 0.16 -0.04 7.03 7.56 1ywhE1 ASN 77 HD22 -0.00 0.15 0.14 -0.04 7.74 7.99 1ywhE1 GLN 78 H -0.00 0.27 -0.45 -0.55 8.47 7.75 1ywhE1 GLN 78 HA -0.00 0.11 0.79 -0.75 4.36 4.50 1ywhE1 GLN 78 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 1ywhE1 GLN 78 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 1ywhE1 GLN 78 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.31 1ywhE1 GLN 78 HG3 -0.00 -0.06 -0.16 -0.04 2.39 2.12 1ywhE1 GLN 78 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.91 1ywhE1 GLN 78 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63 1ywhE1 GLY 79 H -0.01 0.25 -0.23 -0.55 8.43 7.90 1ywhE1 GLY 79 HA2 -0.00 0.05 -0.05 -0.51 4.01 3.50 1ywhE1 GLY 79 HA3 -0.01 0.04 0.07 -0.51 4.01 3.60 1ywhE1 ARG 89 HA -0.03 -0.06 0.15 -0.75 4.34 3.66 1ywhE1 SER 90 H -0.05 0.12 0.04 -0.55 8.46 8.03 1ywhE1 SER 90 HA -0.17 0.12 0.80 -0.75 4.49 4.48 1ywhE1 SER 90 HB2 -0.09 0.02 0.07 -0.04 3.95 3.91 1ywhE1 SER 90 HB3 -0.05 -0.01 0.08 -0.04 3.93 3.91 1ywhE1 ARG 91 H -0.29 0.25 0.09 -0.55 8.46 7.95 1ywhE1 ARG 91 HA -0.21 0.25 0.72 -0.75 4.34 4.35 1ywhE1 ARG 91 HB2 -0.12 0.01 -0.10 -0.04 1.90 1.65 1ywhE1 ARG 91 HB3 -0.06 -0.08 -0.14 -0.04 1.80 1.47 1ywhE1 ARG 91 HG2 -0.09 -0.05 -0.59 -0.04 1.67 0.91 1ywhE1 ARG 91 HG3 -0.05 -0.02 -0.17 -0.04 1.67 1.39 1ywhE1 ARG 91 HD2 -0.02 0.09 -0.27 -0.04 3.22 2.98 1ywhE1 ARG 91 HD3 -0.03 -0.01 -0.31 -0.04 3.22 2.83 1ywhE1 TYR 92 H 0.03 0.31 -0.05 -0.55 8.29 8.03 1ywhE1 TYR 92 HA -0.00 0.17 0.86 -0.75 4.56 4.84 1ywhE1 TYR 92 HB2 -0.00 0.09 -0.01 -0.04 3.06 3.09 1ywhE1 TYR 92 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.98 1ywhE1 TYR 92 HD2 -0.01 0.03 -0.40 -0.04 7.15 6.73 1ywhE1 TYR 92 HE2 -0.01 0.15 -0.15 -0.04 6.85 6.80 1ywhE1 LEU 93 H 0.18 0.23 0.12 -0.55 8.37 8.35 1ywhE1 LEU 93 HA 0.07 0.04 0.46 -0.75 4.35 4.15 1ywhE1 LEU 93 HB2 0.06 0.14 0.15 -0.04 1.64 1.95 1ywhE1 LEU 93 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.58 1ywhE1 LEU 93 HG 0.03 0.09 -0.02 -0.04 1.64 1.71 1ywhE1 LEU 93 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 1ywhE1 LEU 93 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 1ywhE1 GLU 94 H 0.04 0.12 0.24 -0.55 8.60 8.45 1ywhE1 GLU 94 HA 0.04 0.13 0.74 -0.75 4.29 4.45 1ywhE1 GLU 94 HB2 0.02 0.08 0.07 -0.04 2.09 2.22 1ywhE1 GLU 94 HB3 0.02 -0.07 0.18 -0.04 1.99 2.08 1ywhE1 GLU 94 HG2 0.02 -0.07 -0.23 -0.04 2.34 2.02 1ywhE1 GLU 94 HG3 0.02 0.02 -0.12 -0.04 2.34 2.23 1ywhE1 CYS 95 H 0.04 0.84 0.38 -0.55 8.50 9.21 1ywhE1 CYS 95 HA 0.04 -0.03 0.96 -0.75 4.58 4.79 1ywhE1 CYS 95 HB2 0.05 0.05 -0.06 -0.04 2.97 2.97 1ywhE1 CYS 95 HB3 0.05 0.12 0.10 -0.04 2.97 3.19 1ywhE1 ILE 96 H 0.04 0.05 0.13 -0.55 8.25 7.92 1ywhE1 ILE 96 HA 0.05 0.22 0.74 -0.75 4.18 4.43 1ywhE1 ILE 96 HB 0.04 0.01 0.01 -0.04 1.89 1.91 1ywhE1 ILE 96 HG12 0.05 -0.21 -0.02 -0.04 1.49 1.27 1ywhE1 ILE 96 HG13 0.07 0.12 -0.05 -0.04 1.21 1.30 1ywhE1 ILE 96 HG23 0.03 0.02 -0.11 -0.04 0.93 0.84 1ywhE1 ILE 96 HD13 0.08 -0.01 -0.05 -0.04 0.88 0.86 1ywhE1 SER 97 H 0.05 0.70 0.26 -0.55 8.46 8.92 1ywhE1 SER 97 HA 0.06 0.28 0.63 -0.75 4.49 4.71 1ywhE1 SER 97 HB2 0.08 -0.01 -0.10 -0.04 3.95 3.87 1ywhE1 SER 97 HB3 0.06 0.01 -0.02 -0.04 3.93 3.94 1ywhE1 CYS 98 H 0.03 0.48 0.33 -0.55 8.50 8.80 1ywhE1 CYS 98 HA 0.04 0.07 0.37 -0.75 4.58 4.31 1ywhE1 CYS 98 HB2 0.01 -0.04 -0.11 -0.04 2.97 2.78 1ywhE1 CYS 98 HB3 0.01 0.39 0.02 -0.04 2.97 3.35 1ywhE1 GLY 99 H 0.01 0.92 0.34 -0.55 8.43 9.15 1ywhE1 GLY 99 HA2 0.00 -0.20 0.44 -0.51 4.01 3.75 1ywhE1 GLY 99 HA3 -0.06 0.26 0.96 -0.51 4.01 4.66 1ywhE1 SER 100 H 0.03 0.08 -0.05 -0.55 8.46 7.97 1ywhE1 SER 100 HA 0.03 0.13 0.46 -0.75 4.49 4.36 1ywhE1 SER 100 HB2 0.24 -0.09 0.15 -0.04 3.95 4.20 1ywhE1 SER 100 HB3 0.28 0.21 0.08 -0.04 3.93 4.46 1ywhE1 SER 101 H 0.12 0.13 0.12 -0.55 8.46 8.29 1ywhE1 SER 101 HA 0.05 0.07 0.31 -0.75 4.49 4.16 1ywhE1 SER 101 HB2 0.08 0.00 0.16 -0.04 3.95 4.16 1ywhE1 SER 101 HB3 0.07 -0.03 0.12 -0.04 3.93 4.04 1ywhE1 ASP 102 H 0.05 0.08 -0.23 -0.55 8.40 7.75 1ywhE1 ASP 102 HA 0.03 0.19 0.79 -0.75 4.63 4.89 1ywhE1 ASP 102 HB2 0.02 -0.01 0.18 -0.04 2.71 2.86 1ywhE1 ASP 102 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1ywhE1 MET 103 H 0.04 0.59 -0.26 -0.55 8.47 8.29 1ywhE1 MET 103 HA 0.02 0.08 0.02 -0.75 4.52 3.89 1ywhE1 MET 103 HB2 0.03 0.14 0.18 -0.04 2.15 2.45 1ywhE1 MET 103 HB3 0.04 -0.12 0.16 -0.04 2.03 2.06 1ywhE1 MET 103 HG2 0.02 0.04 0.03 -0.04 2.63 2.67 1ywhE1 MET 103 HG3 0.01 -0.01 -0.11 -0.04 2.56 2.41 1ywhE1 MET 103 HE3 0.00 0.05 -0.27 -0.04 2.10 1.84 1ywhE1 SER 104 H 0.02 0.17 -0.02 -0.55 8.46 8.08 1ywhE1 SER 104 HA 0.03 0.11 0.42 -0.75 4.49 4.30 1ywhE1 SER 104 HB2 0.02 -0.00 -0.02 -0.04 3.95 3.91 1ywhE1 SER 104 HB3 0.04 -0.06 0.04 -0.04 3.93 3.91 1ywhE1 CYS 105 H 0.04 0.25 0.17 -0.55 8.50 8.40 1ywhE1 CYS 105 HA -0.02 0.15 0.37 -0.75 4.58 4.33 1ywhE1 CYS 105 HB2 0.05 -0.01 0.04 -0.04 2.97 3.01 1ywhE1 CYS 105 HB3 -0.05 0.07 -0.11 -0.04 2.97 2.84 1ywhE1 GLU 106 H -0.01 0.08 -0.15 -0.55 8.60 7.98 1ywhE1 GLU 106 HA -0.08 0.09 0.45 -0.75 4.29 3.99 1ywhE1 GLU 106 HB2 -0.01 0.06 0.04 -0.04 2.09 2.13 1ywhE1 GLU 106 HB3 -0.04 0.02 0.08 -0.04 1.99 2.01 1ywhE1 GLU 106 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 1ywhE1 GLU 106 HG3 0.02 -0.17 -0.08 -0.04 2.34 2.08 1ywhE1 ARG 107 H -0.03 0.13 -0.99 -0.55 8.46 7.01 1ywhE1 ARG 107 HA -0.03 0.19 0.87 -0.75 4.34 4.62 1ywhE1 ARG 107 HB2 -0.00 -0.17 -0.26 -0.04 1.90 1.43 1ywhE1 ARG 107 HB3 -0.00 0.04 -0.11 -0.04 1.80 1.69 1ywhE1 ARG 107 HG2 -0.00 0.02 0.05 -0.04 1.67 1.69 1ywhE1 ARG 107 HG3 -0.00 0.05 -0.04 -0.04 1.67 1.64 1ywhE1 ARG 107 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.06 1ywhE1 ARG 107 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1ywhE1 GLY 108 H -0.04 0.16 0.02 -0.55 8.43 8.02 1ywhE1 GLY 108 HA2 -0.04 0.11 0.64 -0.51 4.01 4.21 1ywhE1 GLY 108 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 1ywhE1 ARG 109 H -0.17 0.17 -0.01 -0.55 8.46 7.90 1ywhE1 ARG 109 HA -0.07 0.10 0.49 -0.75 4.34 4.11 1ywhE1 ARG 109 HB2 -0.37 -0.06 0.00 -0.04 1.90 1.44 1ywhE1 ARG 109 HB3 -0.15 0.03 0.14 -0.04 1.80 1.78 1ywhE1 ARG 109 HG2 -0.09 -0.03 0.03 -0.04 1.67 1.53 1ywhE1 ARG 109 HG3 -0.11 0.22 0.12 -0.04 1.67 1.85 1ywhE1 ARG 109 HD2 -0.14 -0.05 -0.04 -0.04 3.22 2.95 1ywhE1 ARG 109 HD3 -0.10 -0.02 0.01 -0.04 3.22 3.07 1ywhE1 HIS 110 H -0.13 0.10 -0.34 -0.55 8.41 7.49 1ywhE1 HIS 110 HA 0.01 0.11 0.80 -0.75 4.63 4.79 1ywhE1 HIS 110 HB2 0.00 0.00 0.09 -0.04 3.26 3.32 1ywhE1 HIS 110 HB3 0.00 -0.01 -0.00 -0.04 3.20 3.14 1ywhE1 HIS 110 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 1ywhE1 HIS 110 HE1 -0.00 -0.00 -0.10 -0.04 7.75 7.60 1ywhE1 GLN 111 H 0.09 0.10 -0.11 -0.55 8.47 8.00 1ywhE1 GLN 111 HA 0.04 -0.03 0.51 -0.75 4.36 4.13 1ywhE1 GLN 111 HB2 0.04 0.30 -0.14 -0.04 2.15 2.30 1ywhE1 GLN 111 HB3 0.03 0.16 -0.07 -0.04 2.02 2.11 1ywhE1 GLN 111 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 1ywhE1 GLN 111 HG3 0.03 -0.07 0.09 -0.04 2.39 2.39 1ywhE1 GLN 111 HE21 0.02 -0.05 0.07 -0.04 6.97 6.97 1ywhE1 GLN 111 HE22 0.03 0.08 0.20 -0.04 7.69 7.96 1ywhE1 SER 112 H 0.03 0.15 0.18 -0.55 8.46 8.27 1ywhE1 SER 112 HA 0.04 0.27 0.93 -0.75 4.49 4.98 1ywhE1 SER 112 HB2 0.02 -0.01 -0.13 -0.04 3.95 3.79 1ywhE1 SER 112 HB3 0.03 -0.00 -0.11 -0.04 3.93 3.81 1ywhE1 LEU 113 H 0.04 0.97 0.39 -0.55 8.37 9.22 1ywhE1 LEU 113 HA 0.02 0.08 0.54 -0.75 4.35 4.24 1ywhE1 LEU 113 HB2 0.04 0.00 0.06 -0.04 1.64 1.70 1ywhE1 LEU 113 HB3 0.05 0.02 -0.03 -0.04 1.64 1.65 1ywhE1 LEU 113 HG 0.05 0.04 -0.65 -0.04 1.64 1.04 1ywhE1 LEU 113 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.84 1ywhE1 LEU 113 HD23 0.06 -0.06 -0.16 -0.04 0.89 0.69 1ywhE1 GLN 114 H 0.02 0.16 0.06 -0.55 8.47 8.17 1ywhE1 GLN 114 HA 0.04 0.19 0.79 -0.75 4.36 4.63 1ywhE1 GLN 114 HB2 -0.00 0.00 -0.01 -0.04 2.15 2.10 1ywhE1 GLN 114 HB3 0.01 0.05 -0.18 -0.04 2.02 1.86 1ywhE1 GLN 114 HG2 0.01 -0.01 -0.11 -0.04 2.40 2.25 1ywhE1 GLN 114 HG3 0.01 -0.08 -0.07 -0.04 2.39 2.20 1ywhE1 GLN 114 HE21 -0.03 0.02 -0.09 -0.04 6.97 6.83 1ywhE1 GLN 114 HE22 -0.01 0.14 -0.13 -0.04 7.69 7.64 1ywhE1 CYS 115 H 0.08 0.74 0.12 -0.55 8.50 8.88 1ywhE1 CYS 115 HA 0.07 0.01 0.42 -0.75 4.58 4.33 1ywhE1 CYS 115 HB2 0.11 -0.06 0.11 -0.04 2.97 3.09 1ywhE1 CYS 115 HB3 0.08 -0.09 0.02 -0.04 2.97 2.93 1ywhE1 ARG 116 H 0.09 0.04 0.14 -0.55 8.46 8.18 1ywhE1 ARG 116 HA 0.15 0.28 0.60 -0.75 4.34 4.61 1ywhE1 ARG 116 HB2 0.07 -0.08 0.06 -0.04 1.90 1.91 1ywhE1 ARG 116 HB3 0.07 0.04 0.08 -0.04 1.80 1.95 1ywhE1 ARG 116 HG2 0.03 0.08 -0.10 -0.04 1.67 1.65 1ywhE1 ARG 116 HG3 0.05 0.04 -0.08 -0.04 1.67 1.64 1ywhE1 ARG 116 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.11 1ywhE1 ARG 116 HD3 0.04 0.01 -0.04 -0.04 3.22 3.18 1ywhE1 SER 117 H 0.08 -0.05 0.00 -0.55 8.46 7.95 1ywhE1 SER 117 HA -0.02 0.30 0.84 -0.75 4.49 4.86 1ywhE1 SER 117 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.85 1ywhE1 SER 117 HB3 -0.12 -0.10 0.03 -0.04 3.93 3.70 1ywhE1 PRO 118 HA -0.74 0.12 0.52 -0.51 4.44 3.83 1ywhE1 PRO 118 HB2 -0.38 0.05 -0.03 -0.04 2.28 1.88 1ywhE1 PRO 118 HB3 -1.09 0.06 0.03 -0.04 2.02 0.98 1ywhE1 PRO 118 HG2 -0.29 0.02 0.02 -0.04 2.03 1.74 1ywhE1 PRO 118 HG3 -0.33 0.08 0.04 -0.04 2.03 1.78 1ywhE1 PRO 118 HD2 -0.24 0.04 0.21 -0.04 3.68 3.64 1ywhE1 PRO 118 HD3 -0.41 0.26 0.13 -0.04 3.65 3.58 1ywhE1 GLU 119 H -0.26 0.04 -0.17 -0.55 8.60 7.67 1ywhE1 GLU 119 HA -0.22 0.15 0.46 -0.75 4.29 3.93 1ywhE1 GLU 119 HB2 -0.45 -0.03 -0.12 -0.04 2.09 1.44 1ywhE1 GLU 119 HB3 -0.59 0.04 0.04 -0.04 1.99 1.44 1ywhE1 GLU 119 HG2 -0.27 0.04 -0.01 -0.04 2.34 2.06 1ywhE1 GLU 119 HG3 -0.25 -0.08 0.05 -0.04 2.34 2.02 1ywhE1 GLU 120 H -0.11 0.03 -0.49 -0.55 8.60 7.48 1ywhE1 GLU 120 HA 0.06 0.17 0.23 -0.75 4.29 3.99 1ywhE1 GLU 120 HB2 0.05 -0.04 -0.16 -0.04 2.09 1.91 1ywhE1 GLU 120 HB3 0.03 -0.09 -0.19 -0.04 1.99 1.69 1ywhE1 GLU 120 HG2 0.01 0.26 -0.01 -0.04 2.34 2.55 1ywhE1 GLU 120 HG3 0.04 0.05 -0.14 -0.04 2.34 2.26 1ywhE1 GLN 121 H 0.06 0.73 0.39 -0.55 8.47 9.10 1ywhE1 GLN 121 HA 0.03 0.11 0.88 -0.75 4.36 4.62 1ywhE1 GLN 121 HB2 0.04 0.00 0.11 -0.04 2.15 2.27 1ywhE1 GLN 121 HB3 0.03 0.25 0.16 -0.04 2.02 2.42 1ywhE1 GLN 121 HG2 0.03 -0.04 -0.17 -0.04 2.40 2.17 1ywhE1 GLN 121 HG3 0.04 0.12 -0.24 -0.04 2.39 2.28 1ywhE1 GLN 121 HE21 0.05 -0.01 -0.41 -0.04 6.97 6.56 1ywhE1 GLN 121 HE22 0.06 0.09 -0.11 -0.04 7.69 7.69 1ywhE1 CYS 122 H 0.03 0.42 0.38 -0.55 8.50 8.78 1ywhE1 CYS 122 HA 0.04 0.22 0.82 -0.75 4.58 4.91 1ywhE1 CYS 122 HB2 0.04 -0.07 0.12 -0.04 2.97 3.01 1ywhE1 CYS 122 HB3 0.04 0.04 0.17 -0.04 2.97 3.18 1ywhE1 LEU 123 H 0.04 0.74 0.53 -0.55 8.37 9.13 1ywhE1 LEU 123 HA 0.02 0.30 1.08 -0.75 4.35 4.99 1ywhE1 LEU 123 HB2 0.03 -0.04 -0.14 -0.04 1.64 1.45 1ywhE1 LEU 123 HB3 0.01 0.01 -0.13 -0.04 1.64 1.49 1ywhE1 LEU 123 HG 0.01 0.00 -0.34 -0.04 1.64 1.28 1ywhE1 LEU 123 HD13 0.01 0.00 -0.30 -0.04 0.93 0.60 1ywhE1 LEU 123 HD23 -0.02 0.04 -0.06 -0.04 0.89 0.81 1ywhE1 ASP 124 H 0.03 0.60 0.34 -0.55 8.40 8.82 1ywhE1 ASP 124 HA 0.04 0.25 0.65 -0.75 4.63 4.81 1ywhE1 ASP 124 HB2 0.07 0.04 0.10 -0.04 2.71 2.87 1ywhE1 ASP 124 HB3 0.12 -0.13 0.20 -0.04 2.70 2.85 1ywhE1 VAL 125 H 0.02 0.74 0.32 -0.55 8.24 8.78 1ywhE1 VAL 125 HA 0.01 0.37 1.19 -0.75 4.13 4.94 1ywhE1 VAL 125 HB -0.03 0.03 0.12 -0.04 2.12 2.19 1ywhE1 VAL 125 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1ywhE1 VAL 125 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.72 1ywhE1 VAL 126 H -0.00 0.60 0.35 -0.55 8.24 8.65 1ywhE1 VAL 126 HA -0.04 0.34 1.12 -0.75 4.13 4.79 1ywhE1 VAL 126 HB 0.28 -0.02 0.10 -0.04 2.12 2.44 1ywhE1 VAL 126 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1ywhE1 VAL 126 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.71 1ywhE1 THR 127 H -0.23 0.57 0.37 -0.55 8.28 8.45 1ywhE1 THR 127 HA -0.34 0.39 0.94 -0.75 4.39 4.63 1ywhE1 THR 127 HB -0.12 -0.07 0.17 -0.04 4.32 4.27 1ywhE1 THR 127 HG23 -0.64 -0.00 -0.12 -0.04 1.22 0.41 1ywhE1 HIS 128 H -0.35 0.65 0.35 -0.55 8.41 8.52 1ywhE1 HIS 128 HA -0.18 0.15 0.95 -0.75 4.63 4.81 1ywhE1 HIS 128 HB2 0.08 0.03 -0.06 -0.04 3.26 3.28 1ywhE1 HIS 128 HB3 0.16 -0.05 0.04 -0.04 3.20 3.31 1ywhE1 HIS 128 HD2 0.08 -0.06 -0.23 -0.04 6.97 6.71 1ywhE1 HIS 128 HE1 0.10 0.01 0.00 -0.04 7.75 7.82 1ywhE1 TRP 129 H -0.32 0.22 0.07 -0.55 7.97 7.39 1ywhE1 TRP 129 HA -0.12 0.22 0.99 -0.75 4.62 4.96 1ywhE1 TRP 129 HB2 -0.13 0.03 0.11 -0.04 3.23 3.20 1ywhE1 TRP 129 HB3 -0.06 0.07 0.05 -0.04 3.23 3.25 1ywhE1 TRP 129 HD1 -0.05 -0.04 -0.40 -0.04 7.22 6.69 1ywhE1 TRP 129 HE1 -0.01 0.37 -0.08 -0.04 10.20 10.44 1ywhE1 TRP 129 HE3 0.03 0.07 -0.03 -0.04 7.59 7.61 1ywhE1 TRP 129 HZ2 0.05 0.02 -0.06 -0.04 7.44 7.41 1ywhE1 TRP 129 HZ3 0.12 -0.05 -0.06 -0.04 7.13 7.10 1ywhE1 TRP 129 HH2 0.12 -0.00 -0.04 -0.04 7.19 7.22 1ywhE1 ILE 130 H 0.02 0.42 0.00 -0.55 8.25 8.14 1ywhE1 ILE 130 HA 0.04 -0.09 0.40 -0.75 4.18 3.77 1ywhE1 ILE 130 HB 0.09 0.09 0.10 -0.04 1.89 2.12 1ywhE1 ILE 130 HG12 0.07 0.03 -0.10 -0.04 1.49 1.45 1ywhE1 ILE 130 HG13 0.17 -0.10 -0.11 -0.04 1.21 1.12 1ywhE1 ILE 130 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.89 1ywhE1 ILE 130 HD13 0.07 -0.02 -0.44 -0.04 0.88 0.46 1ywhE1 GLN 131 H 0.10 0.08 0.17 -0.55 8.47 8.28 1ywhE1 GLN 131 HA 0.08 0.02 0.24 -0.75 4.36 3.95 1ywhE1 GLN 131 HB2 0.07 -0.05 -0.06 -0.04 2.15 2.06 1ywhE1 GLN 131 HB3 0.06 0.10 -0.00 -0.04 2.02 2.14 1ywhE1 GLN 131 HG2 0.05 0.02 0.08 -0.04 2.40 2.51 1ywhE1 GLN 131 HG3 0.05 -0.03 0.05 -0.04 2.39 2.43 1ywhE1 GLN 131 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 1ywhE1 GLN 131 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1ywhE1 LYS 139 HA -0.31 -0.10 0.24 -0.75 4.32 3.39 1ywhE1 LYS 139 HB2 -1.28 -0.03 0.03 -0.04 1.87 0.55 1ywhE1 LYS 139 HB3 -1.41 0.05 -0.01 -0.04 1.79 0.38 1ywhE1 LYS 139 HG2 -0.50 -0.02 0.04 -0.04 1.46 0.95 1ywhE1 LYS 139 HG3 -0.49 -0.01 0.03 -0.04 1.46 0.95 1ywhE1 LYS 139 HD2 -2.40 0.01 -0.03 -0.04 1.69 -0.77 1ywhE1 LYS 139 HD3 -0.96 0.00 -0.00 -0.04 1.68 0.68 1ywhE1 LYS 139 HE2 -0.32 0.00 -0.02 -0.04 2.99 2.61 1ywhE1 LYS 139 HE3 -0.32 -0.01 -0.02 -0.04 2.99 2.60 1ywhE1 ASP 140 H -0.11 0.06 0.12 -0.55 8.40 7.92 1ywhE1 ASP 140 HA 0.08 0.10 0.68 -0.75 4.63 4.73 1ywhE1 ASP 140 HB2 0.07 0.07 0.12 -0.04 2.71 2.92 1ywhE1 ASP 140 HB3 0.02 -0.03 0.08 -0.04 2.70 2.74 1ywhE1 ASP 141 H 0.17 0.03 0.19 -0.55 8.40 8.25 1ywhE1 ASP 141 HA 0.21 0.19 0.66 -0.75 4.63 4.94 1ywhE1 ASP 141 HB2 0.17 -0.08 0.15 -0.04 2.71 2.92 1ywhE1 ASP 141 HB3 -0.12 0.00 0.11 -0.04 2.70 2.65 1ywhE1 ARG 142 H -0.31 0.52 0.38 -0.55 8.46 8.51 1ywhE1 ARG 142 HA -0.14 0.09 0.49 -0.75 4.34 4.03 1ywhE1 ARG 142 HB2 -0.01 0.11 0.02 -0.04 1.90 1.99 1ywhE1 ARG 142 HB3 -0.08 -0.05 0.07 -0.04 1.80 1.70 1ywhE1 ARG 142 HG2 -0.09 0.04 -0.27 -0.04 1.67 1.31 1ywhE1 ARG 142 HG3 -0.05 0.03 0.01 -0.04 1.67 1.62 1ywhE1 ARG 142 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.08 1ywhE1 ARG 142 HD3 -0.06 -0.04 -0.18 -0.04 3.22 2.91 1ywhE1 HIS 143 H -0.07 0.29 0.22 -0.55 8.41 8.31 1ywhE1 HIS 143 HA -0.02 0.39 0.93 -0.75 4.63 5.18 1ywhE1 HIS 143 HB2 -0.01 -0.18 0.08 -0.04 3.26 3.11 1ywhE1 HIS 143 HB3 -0.02 0.05 0.07 -0.04 3.20 3.26 1ywhE1 HIS 143 HD2 0.02 -0.07 -0.10 -0.04 6.97 6.78 1ywhE1 HIS 143 HE1 0.01 0.02 -0.06 -0.04 7.75 7.67 1ywhE1 LEU 144 H 0.03 0.52 0.31 -0.55 8.37 8.69 1ywhE1 LEU 144 HA -0.06 0.21 0.86 -0.75 4.35 4.60 1ywhE1 LEU 144 HB2 -0.12 0.03 -0.19 -0.04 1.64 1.31 1ywhE1 LEU 144 HB3 -0.08 -0.06 0.06 -0.04 1.64 1.52 1ywhE1 LEU 144 HG -0.34 -0.03 -0.07 -0.04 1.64 1.16 1ywhE1 LEU 144 HD13 -0.08 -0.02 -0.27 -0.04 0.93 0.52 1ywhE1 LEU 144 HD23 -0.60 0.03 0.02 -0.04 0.89 0.30 1ywhE1 ARG 145 H -0.03 0.64 0.38 -0.55 8.46 8.90 1ywhE1 ARG 145 HA 0.02 0.29 0.83 -0.75 4.34 4.73 1ywhE1 ARG 145 HB2 0.02 -0.19 0.02 -0.04 1.90 1.71 1ywhE1 ARG 145 HB3 0.03 0.19 0.10 -0.04 1.80 2.08 1ywhE1 ARG 145 HG2 0.03 0.13 0.28 -0.04 1.67 2.06 1ywhE1 ARG 145 HG3 0.02 -0.19 -0.36 -0.04 1.67 1.11 1ywhE1 ARG 145 HD2 0.00 -0.13 -0.08 -0.04 3.22 2.97 1ywhE1 ARG 145 HD3 0.02 0.17 0.04 -0.04 3.22 3.41 1ywhE1 GLY 146 H 0.05 0.39 0.44 -0.55 8.43 8.76 1ywhE1 GLY 146 HA2 0.08 0.06 0.48 -0.51 4.01 4.13 1ywhE1 GLY 146 HA3 0.13 0.12 0.76 -0.51 4.01 4.51 1ywhE1 CYS 147 H 0.10 0.68 0.42 -0.55 8.50 9.15 1ywhE1 CYS 147 HA 0.05 0.34 0.91 -0.75 4.58 5.13 1ywhE1 CYS 147 HB2 0.06 -0.04 0.09 -0.04 2.97 3.05 1ywhE1 CYS 147 HB3 0.06 -0.07 -0.04 -0.04 2.97 2.88 1ywhE1 GLY 148 H 0.05 0.57 0.33 -0.55 8.43 8.83 1ywhE1 GLY 148 HA2 0.05 -0.08 0.13 -0.51 4.01 3.60 1ywhE1 GLY 148 HA3 0.02 0.17 0.44 -0.51 4.01 4.14 1ywhE1 TYR 149 H 0.08 0.29 0.28 -0.55 8.29 8.39 1ywhE1 TYR 149 HA -0.06 0.18 0.88 -0.75 4.56 4.82 1ywhE1 TYR 149 HB2 -0.04 -0.05 -0.19 -0.04 3.06 2.74 1ywhE1 TYR 149 HB3 -0.05 -0.10 0.08 -0.04 2.98 2.87 1ywhE1 TYR 149 HD2 -0.05 -0.01 -0.11 -0.04 7.15 6.95 1ywhE1 TYR 149 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.74 1ywhE1 LEU 150 H -0.27 0.26 0.10 -0.55 8.37 7.92 1ywhE1 LEU 150 HA -0.56 0.18 0.77 -0.75 4.35 3.99 1ywhE1 LEU 150 HB2 -0.28 0.00 -0.12 -0.04 1.64 1.21 1ywhE1 LEU 150 HB3 -0.77 0.04 -0.00 -0.04 1.64 0.86 1ywhE1 LEU 150 HG -0.20 -0.15 -0.65 -0.04 1.64 0.59 1ywhE1 LEU 150 HD13 -0.13 0.00 -0.19 -0.04 0.93 0.57 1ywhE1 LEU 150 HD23 -0.38 0.04 -0.04 -0.04 0.89 0.46 1ywhE1 PRO 151 HA -0.22 0.04 0.50 -0.51 4.44 4.25 1ywhE1 PRO 151 HB2 -0.18 0.00 -0.06 -0.04 2.28 2.01 1ywhE1 PRO 151 HB3 0.02 0.04 0.05 -0.04 2.02 2.08 1ywhE1 PRO 151 HG2 -0.00 0.00 0.02 -0.04 2.03 2.00 1ywhE1 PRO 151 HG3 -0.15 0.07 0.01 -0.04 2.03 1.92 1ywhE1 PRO 151 HD2 -0.47 0.06 0.14 -0.04 3.68 3.37 1ywhE1 PRO 151 HD3 -0.42 0.21 0.12 -0.04 3.65 3.52 1ywhE1 GLY 152 H -0.06 0.13 0.16 -0.55 8.43 8.11 1ywhE1 GLY 152 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 1ywhE1 GLY 152 HA3 -0.14 -0.00 0.27 -0.51 4.01 3.63 1ywhE1 CYS 153 H -0.08 0.15 -0.18 -0.55 8.50 7.85 1ywhE1 CYS 153 HA -0.03 0.08 0.64 -0.75 4.58 4.51 1ywhE1 CYS 153 HB2 -0.03 0.09 0.07 -0.04 2.97 3.07 1ywhE1 CYS 153 HB3 0.00 -0.05 -0.02 -0.04 2.97 2.87 1ywhE1 PRO 154 HA -0.00 0.03 0.33 -0.51 4.44 4.28 1ywhE1 PRO 154 HB2 0.02 0.11 0.18 -0.04 2.28 2.55 1ywhE1 PRO 154 HB3 0.02 -0.10 -0.01 -0.04 2.02 1.88 1ywhE1 PRO 154 HG2 0.02 0.03 0.04 -0.04 2.03 2.07 1ywhE1 PRO 154 HG3 0.02 -0.03 0.09 -0.04 2.03 2.07 1ywhE1 PRO 154 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1ywhE1 PRO 154 HD3 0.02 0.10 0.29 -0.04 3.65 4.02 1ywhE1 GLY 155 H -0.01 0.51 0.46 -0.55 8.43 8.84 1ywhE1 GLY 155 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1ywhE1 GLY 155 HA3 -0.01 0.17 0.68 -0.51 4.01 4.34 1ywhE1 SER 156 H -0.00 0.18 0.26 -0.55 8.46 8.35 1ywhE1 SER 156 HA -0.20 0.24 1.17 -0.75 4.49 4.94 1ywhE1 SER 156 HB2 0.09 -0.04 0.14 -0.04 3.95 4.10 1ywhE1 SER 156 HB3 0.14 0.02 0.04 -0.04 3.93 4.10 1ywhE1 ASN 157 H -0.60 0.68 0.35 -0.55 8.53 8.42 1ywhE1 ASN 157 HA -0.09 0.05 0.89 -0.75 4.76 4.85 1ywhE1 ASN 157 HB2 -0.20 0.01 0.01 -0.04 2.88 2.66 1ywhE1 ASN 157 HB3 -0.09 -0.10 0.01 -0.04 2.79 2.56 1ywhE1 ASN 157 HD21 -0.09 0.03 -0.29 -0.04 7.03 6.64 1ywhE1 ASN 157 HD22 -0.18 0.40 -0.01 -0.04 7.74 7.91 1ywhE1 GLY 158 H 0.04 0.08 0.22 -0.55 8.43 8.22 1ywhE1 GLY 158 HA2 0.08 0.11 0.41 -0.51 4.01 4.10 1ywhE1 GLY 158 HA3 0.34 0.11 0.44 -0.51 4.01 4.39 1ywhE1 PHE 159 H 0.35 0.61 0.34 -0.55 8.34 9.10 1ywhE1 PHE 159 HA 0.21 0.32 0.91 -0.75 4.62 5.30 1ywhE1 PHE 159 HB2 0.26 0.01 -0.03 -0.04 3.15 3.35 1ywhE1 PHE 159 HB3 0.13 -0.07 0.01 -0.04 3.06 3.09 1ywhE1 PHE 159 HD2 0.22 -0.03 -0.27 -0.04 7.28 7.16 1ywhE1 PHE 159 HE2 0.14 -0.05 -0.30 -0.04 7.38 7.12 1ywhE1 PHE 159 HZ 0.11 0.04 -0.26 -0.04 7.32 7.17 1ywhE1 HIS 160 H -0.46 0.57 0.26 -0.55 8.41 8.23 1ywhE1 HIS 160 HA -0.43 0.18 0.45 -0.75 4.63 4.08 1ywhE1 HIS 160 HB2 -0.15 0.18 0.29 -0.04 3.26 3.54 1ywhE1 HIS 160 HB3 0.02 -0.03 0.12 -0.04 3.20 3.27 1ywhE1 HIS 160 HD2 -0.05 -0.00 -0.06 -0.04 6.97 6.81 1ywhE1 HIS 160 HE1 -0.10 0.23 -0.02 -0.04 7.75 7.82 1ywhE1 ASN 161 H -0.27 0.24 0.21 -0.55 8.53 8.17 1ywhE1 ASN 161 HA -0.30 0.16 0.61 -0.75 4.76 4.47 1ywhE1 ASN 161 HB2 -0.06 -0.09 0.43 -0.04 2.88 3.12 1ywhE1 ASN 161 HB3 -0.03 0.21 0.33 -0.04 2.79 3.26 1ywhE1 ASN 161 HD21 0.28 -0.03 0.00 -0.04 7.03 7.24 1ywhE1 ASN 161 HD22 0.26 0.32 0.16 -0.04 7.74 8.43 1ywhE1 ASN 162 H -0.04 0.18 0.17 -0.55 8.53 8.29 1ywhE1 ASN 162 HA 0.08 0.15 0.51 -0.75 4.76 4.75 1ywhE1 ASN 162 HB2 0.08 0.01 0.10 -0.04 2.88 3.03 1ywhE1 ASN 162 HB3 0.12 0.03 0.04 -0.04 2.79 2.93 1ywhE1 ASN 162 HD21 0.19 -0.01 0.02 -0.04 7.03 7.19 1ywhE1 ASN 162 HD22 0.32 0.02 -0.02 -0.04 7.74 8.02 1ywhE1 ASP 163 H 0.09 -0.10 -0.20 -0.55 8.40 7.66 1ywhE1 ASP 163 HA 0.13 0.29 0.94 -0.75 4.63 5.24 1ywhE1 ASP 163 HB2 0.14 -0.07 -0.01 -0.04 2.71 2.73 1ywhE1 ASP 163 HB3 0.22 0.01 -0.03 -0.04 2.70 2.86 1ywhE1 THR 164 H 0.11 -0.05 0.04 -0.55 8.28 7.84 1ywhE1 THR 164 HA -0.11 0.32 1.09 -0.75 4.39 4.94 1ywhE1 THR 164 HB 0.26 -0.05 -0.12 -0.04 4.32 4.37 1ywhE1 THR 164 HG23 -0.55 0.02 -0.03 -0.04 1.22 0.62 1ywhE1 PHE 165 H -0.38 0.54 0.31 -0.55 8.34 8.26 1ywhE1 PHE 165 HA -0.08 0.28 0.86 -0.75 4.62 4.92 1ywhE1 PHE 165 HB2 -0.05 0.05 0.02 -0.04 3.15 3.13 1ywhE1 PHE 165 HB3 -0.06 -0.07 0.12 -0.04 3.06 3.01 1ywhE1 PHE 165 HD2 0.00 0.08 0.02 -0.04 7.28 7.35 1ywhE1 PHE 165 HE2 -0.03 0.04 -0.25 -0.04 7.38 7.10 1ywhE1 PHE 165 HZ -0.48 0.00 -0.27 -0.04 7.32 6.54 1ywhE1 HIS 166 H 0.14 0.72 0.39 -0.55 8.41 9.11 1ywhE1 HIS 166 HA -0.35 0.38 1.16 -0.75 4.63 5.06 1ywhE1 HIS 166 HB2 -0.06 -0.12 0.11 -0.04 3.26 3.15 1ywhE1 HIS 166 HB3 -0.21 0.04 0.07 -0.04 3.20 3.06 1ywhE1 HIS 166 HD2 -0.20 -0.04 -0.18 -0.04 6.97 6.50 1ywhE1 HIS 166 HE1 -0.33 0.03 -0.05 -0.04 7.75 7.36 1ywhE1 PHE 167 H -0.10 0.53 0.38 -0.55 8.34 8.60 1ywhE1 PHE 167 HA -0.06 0.16 0.95 -0.75 4.62 4.92 1ywhE1 PHE 167 HB2 -0.62 -0.00 -0.34 -0.04 3.15 2.16 1ywhE1 PHE 167 HB3 -0.27 -0.06 0.00 -0.04 3.06 2.69 1ywhE1 PHE 167 HD2 0.10 -0.02 -0.09 -0.04 7.28 7.23 1ywhE1 PHE 167 HE2 0.07 -0.04 -0.12 -0.04 7.38 7.26 1ywhE1 PHE 167 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.26 1ywhE1 LEU 168 H -0.82 0.85 0.36 -0.55 8.37 8.22 1ywhE1 LEU 168 HA -0.11 0.40 1.03 -0.75 4.35 4.92 1ywhE1 LEU 168 HB2 -0.13 -0.01 -0.16 -0.04 1.64 1.30 1ywhE1 LEU 168 HB3 -0.18 -0.10 0.08 -0.04 1.64 1.40 1ywhE1 LEU 168 HG -0.05 0.09 -0.01 -0.04 1.64 1.62 1ywhE1 LEU 168 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 1ywhE1 LEU 168 HD23 -0.06 -0.01 -0.41 -0.04 0.89 0.36 1ywhE1 LYS 169 H -0.03 0.52 0.36 -0.55 8.42 8.72 1ywhE1 LYS 169 HA -0.13 0.33 1.20 -0.75 4.32 4.96 1ywhE1 LYS 169 HB2 0.18 -0.06 0.14 -0.04 1.87 2.08 1ywhE1 LYS 169 HB3 0.17 -0.01 0.18 -0.04 1.79 2.09 1ywhE1 LYS 169 HG2 0.06 -0.05 -0.28 -0.04 1.46 1.15 1ywhE1 LYS 169 HG3 0.05 0.09 -0.03 -0.04 1.46 1.52 1ywhE1 LYS 169 HD2 0.08 -0.02 -0.09 -0.04 1.69 1.62 1ywhE1 LYS 169 HD3 0.16 -0.04 -0.03 -0.04 1.68 1.73 1ywhE1 LYS 169 HE2 0.11 0.01 -0.03 -0.04 2.99 3.04 1ywhE1 LYS 169 HE3 0.15 -0.04 -0.02 -0.04 2.99 3.04 1ywhE1 CYS 170 H -0.03 0.58 0.40 -0.55 8.50 8.91 1ywhE1 CYS 170 HA 0.01 0.45 0.72 -0.75 4.58 5.00 1ywhE1 CYS 170 HB2 -0.00 -0.02 0.05 -0.04 2.97 2.96 1ywhE1 CYS 170 HB3 -0.02 0.06 0.07 -0.04 2.97 3.03 1ywhE1 CYS 171 H 0.02 0.59 0.33 -0.55 8.50 8.90 1ywhE1 CYS 171 HA 0.02 0.14 0.94 -0.75 4.58 4.93 1ywhE1 CYS 171 HB2 0.03 0.04 0.04 -0.04 2.97 3.05 1ywhE1 CYS 171 HB3 0.03 0.06 -0.21 -0.04 2.97 2.81 1ywhE1 ASN 172 H 0.02 0.18 0.14 -0.55 8.53 8.33 1ywhE1 ASN 172 HA 0.02 0.20 1.03 -0.75 4.76 5.26 1ywhE1 ASN 172 HB2 0.01 0.05 0.21 -0.04 2.88 3.11 1ywhE1 ASN 172 HB3 0.02 0.05 -0.04 -0.04 2.79 2.78 1ywhE1 ASN 172 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1ywhE1 ASN 172 HD22 0.01 0.06 0.02 -0.04 7.74 7.80 1ywhE1 THR 173 H 0.03 0.13 -0.07 -0.55 8.28 7.82 1ywhE1 THR 173 HA 0.02 0.20 0.98 -0.75 4.39 4.83 1ywhE1 THR 173 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 1ywhE1 THR 173 HG23 0.02 0.05 -0.06 -0.04 1.22 1.19 1ywhE1 THR 174 H 0.02 0.15 0.16 -0.55 8.28 8.06 1ywhE1 THR 174 HA 0.03 0.12 0.55 -0.75 4.39 4.34 1ywhE1 THR 174 HB 0.02 0.02 0.11 -0.04 4.32 4.42 1ywhE1 THR 174 HG23 0.02 -0.01 0.06 -0.04 1.22 1.25 1ywhE1 LYS 175 H 0.03 0.72 0.39 -0.55 8.42 9.00 1ywhE1 LYS 175 HA 0.04 -0.11 0.38 -0.75 4.32 3.87 1ywhE1 LYS 175 HB2 0.02 0.15 -0.34 -0.04 1.87 1.66 1ywhE1 LYS 175 HB3 0.03 -0.00 0.15 -0.04 1.79 1.93 1ywhE1 LYS 175 HG2 0.03 -0.03 -0.15 -0.04 1.46 1.27 1ywhE1 LYS 175 HG3 0.02 -0.03 -0.17 -0.04 1.46 1.24 1ywhE1 LYS 175 HD2 0.01 0.01 -0.11 -0.04 1.69 1.56 1ywhE1 LYS 175 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 1ywhE1 LYS 175 HE2 0.03 -0.03 -0.12 -0.04 2.99 2.84 1ywhE1 LYS 175 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.85 1ywhE1 CYS 176 H 0.03 0.48 -0.42 -0.55 8.50 8.04 1ywhE1 CYS 176 HA 0.03 0.10 0.25 -0.75 4.58 4.21 1ywhE1 CYS 176 HB2 0.03 -0.01 0.07 -0.04 2.97 3.02 1ywhE1 CYS 176 HB3 0.03 0.03 -0.01 -0.04 2.97 2.97 1ywhE1 ASN 177 H 0.04 -0.06 -0.47 -0.55 8.53 7.49 1ywhE1 ASN 177 HA 0.05 0.21 0.76 -0.75 4.76 5.02 1ywhE1 ASN 177 HB2 0.04 0.08 0.06 -0.04 2.88 3.02 1ywhE1 ASN 177 HB3 0.04 -0.06 -0.14 -0.04 2.79 2.59 1ywhE1 ASN 177 HD21 0.04 0.31 0.27 -0.04 7.03 7.61 1ywhE1 ASN 177 HD22 0.04 0.45 0.30 -0.04 7.74 8.49 1ywhE1 GLU 178 H 0.04 0.37 -0.24 -0.55 8.60 8.23 1ywhE1 GLU 178 HA 0.06 0.12 0.79 -0.75 4.29 4.51 1ywhE1 GLU 178 HB2 0.06 0.05 0.20 -0.04 2.09 2.36 1ywhE1 GLU 178 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 1ywhE1 GLU 178 HG2 0.13 -0.04 -0.07 -0.04 2.34 2.32 1ywhE1 GLU 178 HG3 0.19 0.07 0.13 -0.04 2.34 2.68 1ywhE1 GLY 179 H 0.04 0.16 0.14 -0.55 8.43 8.22 1ywhE1 GLY 179 HA2 0.03 -0.05 0.25 -0.51 4.01 3.73 1ywhE1 GLY 179 HA3 0.01 0.21 0.69 -0.51 4.01 4.42 1ywhE1 PRO 180 HA -0.06 0.04 0.53 -0.51 4.44 4.43 1ywhE1 PRO 180 HB2 -0.05 0.12 -0.01 -0.04 2.28 2.29 1ywhE1 PRO 180 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1ywhE1 PRO 180 HG2 -0.03 0.06 -0.09 -0.04 2.03 1.93 1ywhE1 PRO 180 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1ywhE1 PRO 180 HD2 -0.00 0.13 0.18 -0.04 3.68 3.94 1ywhE1 PRO 180 HD3 -0.00 0.09 0.09 -0.04 3.65 3.79 1ywhE1 ILE 181 H -0.10 0.06 0.05 -0.55 8.25 7.71 1ywhE1 ILE 181 HA -0.11 0.09 0.43 -0.75 4.18 3.83 1ywhE1 ILE 181 HB -0.18 -0.03 -0.08 -0.04 1.89 1.56 1ywhE1 ILE 181 HG12 -0.15 -0.04 0.06 -0.04 1.49 1.32 1ywhE1 ILE 181 HG13 -0.24 -0.01 -0.04 -0.04 1.21 0.87 1ywhE1 ILE 181 HG23 -0.44 0.04 -0.11 -0.04 0.93 0.38 1ywhE1 ILE 181 HD13 -0.26 0.02 -0.30 -0.04 0.88 0.30 1ywhE1 LEU 182 H -0.04 0.12 0.04 -0.55 8.37 7.95 1ywhE1 LEU 182 HA -0.07 0.08 0.48 -0.75 4.35 4.09 1ywhE1 LEU 182 HB2 -0.05 0.06 0.03 -0.04 1.64 1.64 1ywhE1 LEU 182 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.48 1ywhE1 LEU 182 HG -0.20 0.02 -0.07 -0.04 1.64 1.34 1ywhE1 LEU 182 HD13 -0.73 -0.03 -0.20 -0.04 0.93 -0.07 1ywhE1 LEU 182 HD23 -0.16 0.04 -0.12 -0.04 0.89 0.61 1ywhE1 GLU 183 H -0.09 0.23 0.11 -0.55 8.60 8.31 1ywhE1 GLU 183 HA -0.02 0.17 0.76 -0.75 4.29 4.45 1ywhE1 GLU 183 HB2 -0.13 -0.11 -0.10 -0.04 2.09 1.70 1ywhE1 GLU 183 HB3 -0.15 -0.02 0.02 -0.04 1.99 1.80 1ywhE1 GLU 183 HG2 -0.09 0.17 -0.14 -0.04 2.34 2.25 1ywhE1 GLU 183 HG3 -0.09 0.01 -0.06 -0.04 2.34 2.16 1ywhE1 LEU 184 H -0.31 0.19 0.03 -0.55 8.37 7.73 1ywhE1 LEU 184 HA -0.93 0.11 0.38 -0.75 4.35 3.16 1ywhE1 LEU 184 HB2 -0.88 0.01 0.09 -0.04 1.64 0.82 1ywhE1 LEU 184 HB3 -0.42 -0.02 0.03 -0.04 1.64 1.19 1ywhE1 LEU 184 HG -1.33 0.02 0.01 -0.04 1.64 0.30 1ywhE1 LEU 184 HD13 -0.27 0.02 -0.06 -0.04 0.93 0.57 1ywhE1 LEU 184 HD23 -1.08 0.00 -0.06 -0.04 0.89 -0.28 1ywhE1 GLU 185 H -0.23 0.06 -0.12 -0.55 8.60 7.77 1ywhE1 GLU 185 HA -0.17 0.12 0.24 -0.75 4.29 3.73 1ywhE1 GLU 185 HB2 -0.08 0.05 0.02 -0.04 2.09 2.04 1ywhE1 GLU 185 HB3 -0.09 0.03 0.07 -0.04 1.99 1.96 1ywhE1 GLU 185 HG2 -0.11 0.00 -0.08 -0.04 2.34 2.10 1ywhE1 GLU 185 HG3 -0.07 0.05 -0.02 -0.04 2.34 2.26 1ywhE1 ASN 186 H -0.18 0.18 -0.92 -0.55 8.53 7.07 1ywhE1 ASN 186 HA -0.09 0.14 0.74 -0.75 4.76 4.79 1ywhE1 ASN 186 HB2 -0.12 0.10 0.04 -0.04 2.88 2.86 1ywhE1 ASN 186 HB3 -0.08 -0.01 0.14 -0.04 2.79 2.80 1ywhE1 ASN 186 HD21 -0.07 -0.00 -0.04 -0.04 7.03 6.88 1ywhE1 ASN 186 HD22 -0.08 -0.01 0.02 -0.04 7.74 7.63 1ywhE1 LEU 187 H -0.18 0.49 -0.12 -0.55 8.37 8.01 1ywhE1 LEU 187 HA -0.10 0.19 0.94 -0.75 4.35 4.62 1ywhE1 LEU 187 HB2 -0.24 0.04 0.08 -0.04 1.64 1.47 1ywhE1 LEU 187 HB3 -0.13 -0.07 0.01 -0.04 1.64 1.41 1ywhE1 LEU 187 HG -0.26 0.13 -0.06 -0.04 1.64 1.41 1ywhE1 LEU 187 HD13 -0.30 -0.04 -0.12 -0.04 0.93 0.42 1ywhE1 LEU 187 HD23 -0.13 0.02 -0.11 -0.04 0.89 0.62 1ywhE1 PRO 188 HA -0.05 0.04 0.52 -0.51 4.44 4.44 1ywhE1 PRO 188 HB2 -0.02 0.22 -0.00 -0.04 2.28 2.44 1ywhE1 PRO 188 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 1ywhE1 PRO 188 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.99 1ywhE1 PRO 188 HG3 -0.02 0.04 0.07 -0.04 2.03 2.09 1ywhE1 PRO 188 HD2 -0.06 0.03 0.26 -0.04 3.68 3.88 1ywhE1 PRO 188 HD3 -0.05 0.21 0.18 -0.04 3.65 3.96 1ywhE1 GLN 189 H -0.03 0.08 0.17 -0.55 8.47 8.15 1ywhE1 GLN 189 HA -0.02 0.25 0.67 -0.75 4.36 4.50 1ywhE1 GLN 189 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.22 1ywhE1 GLN 189 HB3 -0.01 -0.13 0.04 -0.04 2.02 1.88 1ywhE1 GLN 189 HG2 -0.01 0.05 -0.07 -0.04 2.40 2.33 1ywhE1 GLN 189 HG3 -0.03 0.05 -0.00 -0.04 2.39 2.37 1ywhE1 GLN 189 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1ywhE1 GLN 189 HE22 -0.02 0.05 -0.00 -0.04 7.69 7.68 1ywhE1 ASN 190 H 0.01 0.58 0.23 -0.55 8.53 8.80 1ywhE1 ASN 190 HA 0.01 0.19 0.79 -0.75 4.76 4.99 1ywhE1 ASN 190 HB2 0.02 -0.04 0.07 -0.04 2.88 2.89 1ywhE1 ASN 190 HB3 0.02 0.17 -0.10 -0.04 2.79 2.85 1ywhE1 ASN 190 HD21 0.06 0.15 -0.74 -0.04 7.03 6.46 1ywhE1 ASN 190 HD22 0.05 0.43 -0.75 -0.04 7.74 7.43 1ywhE1 GLY 191 H 0.00 0.07 -0.08 -0.55 8.43 7.88 1ywhE1 GLY 191 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 1ywhE1 GLY 191 HA3 0.00 0.14 0.52 -0.51 4.01 4.16 1ywhE1 ARG 192 H 0.01 0.10 -0.15 -0.55 8.46 7.87 1ywhE1 ARG 192 HA -0.00 0.15 0.91 -0.75 4.34 4.63 1ywhE1 ARG 192 HB2 0.01 0.12 -0.02 -0.04 1.90 1.97 1ywhE1 ARG 192 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1ywhE1 ARG 192 HG2 0.01 0.02 -0.38 -0.04 1.67 1.28 1ywhE1 ARG 192 HG3 -0.01 -0.10 -0.36 -0.04 1.67 1.15 1ywhE1 ARG 192 HD2 0.01 -0.02 -0.29 -0.04 3.22 2.88 1ywhE1 ARG 192 HD3 0.00 -0.19 0.04 -0.04 3.22 3.03 1ywhE1 GLN 193 H -0.03 0.17 0.19 -0.55 8.47 8.26 1ywhE1 GLN 193 HA -0.06 0.32 1.12 -0.75 4.36 4.98 1ywhE1 GLN 193 HB2 -0.07 -0.07 0.11 -0.04 2.15 2.08 1ywhE1 GLN 193 HB3 -0.11 0.03 -0.03 -0.04 2.02 1.87 1ywhE1 GLN 193 HG2 -0.03 0.06 -0.24 -0.04 2.40 2.15 1ywhE1 GLN 193 HG3 -0.03 0.01 -0.24 -0.04 2.39 2.09 1ywhE1 GLN 193 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.83 1ywhE1 GLN 193 HE22 -0.02 -0.00 -0.12 -0.04 7.69 7.50 1ywhE1 CYS 194 H -0.11 0.47 0.24 -0.55 8.50 8.56 1ywhE1 CYS 194 HA -0.09 -0.03 0.94 -0.75 4.58 4.64 1ywhE1 CYS 194 HB2 -0.10 0.01 -0.18 -0.04 2.97 2.66 1ywhE1 CYS 194 HB3 -0.02 0.11 -0.05 -0.04 2.97 2.98 1ywhE1 TYR 195 H 0.10 0.05 0.00 -0.55 8.29 7.90 1ywhE1 TYR 195 HA -0.08 0.19 0.47 -0.75 4.56 4.38 1ywhE1 TYR 195 HB2 -0.07 0.08 -0.15 -0.04 3.06 2.88 1ywhE1 TYR 195 HB3 -0.12 0.07 -0.14 -0.04 2.98 2.74 1ywhE1 TYR 195 HD2 -0.02 -0.05 -0.34 -0.04 7.15 6.70 1ywhE1 TYR 195 HE2 0.09 0.09 0.01 -0.04 6.85 7.00 1ywhE1 SER 196 H -0.16 0.52 0.31 -0.55 8.46 8.58 1ywhE1 SER 196 HA -0.10 0.35 0.82 -0.75 4.49 4.81 1ywhE1 SER 196 HB2 -0.20 -0.02 0.01 -0.04 3.95 3.70 1ywhE1 SER 196 HB3 -0.48 0.17 0.16 -0.04 3.93 3.74 1ywhE1 CYS 197 H -0.05 0.56 0.44 -0.55 8.50 8.90 1ywhE1 CYS 197 HA -0.13 0.10 0.27 -0.75 4.58 4.06 1ywhE1 CYS 197 HB2 -0.08 0.24 0.13 -0.04 2.97 3.21 1ywhE1 CYS 197 HB3 -0.14 0.20 0.28 -0.04 2.97 3.27 1ywhE1 LYS 198 H -0.04 0.39 0.01 -0.55 8.42 8.22 1ywhE1 LYS 198 HA -0.10 0.23 0.76 -0.75 4.32 4.46 1ywhE1 LYS 198 HB2 0.14 0.02 0.10 -0.04 1.87 2.10 1ywhE1 LYS 198 HB3 0.09 -0.07 0.01 -0.04 1.79 1.77 1ywhE1 LYS 198 HG2 0.14 -0.01 -0.16 -0.04 1.46 1.38 1ywhE1 LYS 198 HG3 0.23 0.04 -0.05 -0.04 1.46 1.64 1ywhE1 LYS 198 HD2 0.35 0.01 -0.04 -0.04 1.69 1.96 1ywhE1 LYS 198 HD3 0.23 -0.09 -0.04 -0.04 1.68 1.75 1ywhE1 LYS 198 HE2 0.25 0.03 -0.04 -0.04 2.99 3.19 1ywhE1 LYS 198 HE3 0.17 -0.01 -0.03 -0.04 2.99 3.08 1ywhE1 GLY 199 H -0.55 0.70 0.30 -0.55 8.43 8.33 1ywhE1 GLY 199 HA2 -0.36 0.02 0.30 -0.51 4.01 3.46 1ywhE1 GLY 199 HA3 -0.12 0.23 1.05 -0.51 4.01 4.67 1ywhE1 GLN 200 H -0.02 0.40 0.31 -0.55 8.47 8.61 1ywhE1 GLN 200 HA -0.07 0.22 0.64 -0.75 4.36 4.40 1ywhE1 GLN 200 HB2 0.03 -0.13 0.16 -0.04 2.15 2.17 1ywhE1 GLN 200 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.04 1ywhE1 GLN 200 HG2 0.08 0.20 0.08 -0.04 2.40 2.72 1ywhE1 GLN 200 HG3 0.09 0.03 0.15 -0.04 2.39 2.62 1ywhE1 GLN 200 HE21 0.15 0.00 0.02 -0.04 6.97 7.11 1ywhE1 GLN 200 HE22 0.13 0.04 0.06 -0.04 7.69 7.88 1ywhE1 SER 201 H -0.07 0.23 0.04 -0.55 8.46 8.11 1ywhE1 SER 201 HA -0.09 0.21 0.20 -0.75 4.49 4.06 1ywhE1 SER 201 HB2 -0.07 0.07 0.01 -0.04 3.95 3.92 1ywhE1 SER 201 HB3 -0.06 0.05 0.04 -0.04 3.93 3.91 1ywhE1 THR 202 H -0.16 0.02 -0.37 -0.55 8.28 7.21 1ywhE1 THR 202 HA -0.17 0.21 0.87 -0.75 4.39 4.55 1ywhE1 THR 202 HB -0.41 0.03 0.09 -0.04 4.32 3.99 1ywhE1 THR 202 HG23 -0.13 0.00 -0.11 -0.04 1.22 0.95 1ywhE1 HIS 203 H -0.09 0.14 -0.37 -0.55 8.41 7.54 1ywhE1 HIS 203 HA -0.01 0.17 0.76 -0.75 4.63 4.79 1ywhE1 HIS 203 HB2 -0.01 -0.09 0.20 -0.04 3.26 3.32 1ywhE1 HIS 203 HB3 0.00 0.08 0.06 -0.04 3.20 3.30 1ywhE1 HIS 203 HD2 0.00 -0.02 -0.04 -0.04 6.97 6.87 1ywhE1 HIS 203 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 1ywhE1 GLY 204 H 0.05 0.15 -0.04 -0.55 8.43 8.04 1ywhE1 GLY 204 HA2 0.03 0.06 0.43 -0.51 4.01 4.03 1ywhE1 GLY 204 HA3 0.00 0.30 0.97 -0.51 4.01 4.77 1ywhE1 CYS 205 H -0.07 0.53 -0.54 -0.55 8.50 7.87 1ywhE1 CYS 205 HA -0.08 0.22 0.67 -0.75 4.58 4.65 1ywhE1 CYS 205 HB2 -0.14 0.07 -0.55 -0.04 2.97 2.31 1ywhE1 CYS 205 HB3 -0.11 -0.02 -0.12 -0.04 2.97 2.67 1ywhE1 SER 206 H -0.03 -0.11 -0.51 -0.55 8.46 7.25 1ywhE1 SER 206 HA -0.07 0.38 0.54 -0.75 4.49 4.59 1ywhE1 SER 206 HB2 -0.04 0.01 0.06 -0.04 3.95 3.93 1ywhE1 SER 206 HB3 -0.05 -0.04 -0.34 -0.04 3.93 3.46 1ywhE1 SER 207 H -0.05 0.17 0.14 -0.55 8.46 8.17 1ywhE1 SER 207 HA -0.10 0.13 0.26 -0.75 4.49 4.02 1ywhE1 SER 207 HB2 -0.04 -0.03 0.16 -0.04 3.95 4.00 1ywhE1 SER 207 HB3 -0.05 0.04 0.01 -0.04 3.93 3.90 1ywhE1 GLU 208 H -0.01 0.05 -0.15 -0.55 8.60 7.95 1ywhE1 GLU 208 HA 0.02 0.25 0.74 -0.75 4.29 4.55 1ywhE1 GLU 208 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1ywhE1 GLU 208 HB3 0.02 0.00 0.01 -0.04 1.99 1.99 1ywhE1 GLU 208 HG2 0.04 0.06 0.16 -0.04 2.34 2.56 1ywhE1 GLU 208 HG3 0.03 0.01 0.06 -0.04 2.34 2.39 1ywhE1 GLU 209 H 0.01 0.39 -0.58 -0.55 8.60 7.88 1ywhE1 GLU 209 HA 0.12 0.15 0.78 -0.75 4.29 4.58 1ywhE1 GLU 209 HB2 0.03 -0.22 -0.15 -0.04 2.09 1.71 1ywhE1 GLU 209 HB3 0.02 0.23 -0.18 -0.04 1.99 2.02 1ywhE1 GLU 209 HG2 0.08 0.09 0.13 -0.04 2.34 2.60 1ywhE1 GLU 209 HG3 0.08 0.05 0.05 -0.04 2.34 2.49 1ywhE1 THR 210 H 0.00 0.13 -0.15 -0.55 8.28 7.72 1ywhE1 THR 210 HA -0.13 0.31 0.83 -0.75 4.39 4.64 1ywhE1 THR 210 HB -0.13 0.06 0.11 -0.04 4.32 4.32 1ywhE1 THR 210 HG23 -0.10 -0.02 -0.17 -0.04 1.22 0.89 1ywhE1 PHE 211 H -0.43 0.44 0.34 -0.55 8.34 8.14 1ywhE1 PHE 211 HA 0.17 0.10 0.65 -0.75 4.62 4.79 1ywhE1 PHE 211 HB2 0.03 -0.02 0.09 -0.04 3.15 3.22 1ywhE1 PHE 211 HB3 0.05 0.09 -0.12 -0.04 3.06 3.03 1ywhE1 PHE 211 HD2 0.01 0.17 -0.29 -0.04 7.28 7.13 1ywhE1 PHE 211 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 1ywhE1 PHE 211 HZ 0.02 -0.04 0.00 -0.04 7.32 7.26 1ywhE1 LEU 212 H 0.15 0.11 0.11 -0.55 8.37 8.20 1ywhE1 LEU 212 HA -0.27 0.17 0.48 -0.75 4.35 3.97 1ywhE1 LEU 212 HB2 -0.06 -0.01 0.07 -0.04 1.64 1.60 1ywhE1 LEU 212 HB3 -0.14 0.03 -0.12 -0.04 1.64 1.37 1ywhE1 LEU 212 HG -0.69 -0.02 -0.07 -0.04 1.64 0.82 1ywhE1 LEU 212 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.70 1ywhE1 LEU 212 HD23 -0.85 -0.01 -0.38 -0.04 0.89 -0.39 1ywhE1 ILE 213 H -0.11 0.59 0.35 -0.55 8.25 8.53 1ywhE1 ILE 213 HA 0.06 0.13 0.69 -0.75 4.18 4.30 1ywhE1 ILE 213 HB 0.04 0.01 0.03 -0.04 1.89 1.94 1ywhE1 ILE 213 HG12 -0.14 0.10 -0.10 -0.04 1.49 1.31 1ywhE1 ILE 213 HG13 -0.11 -0.08 -0.42 -0.04 1.21 0.57 1ywhE1 ILE 213 HG23 0.08 0.02 -0.21 -0.04 0.93 0.78 1ywhE1 ILE 213 HD13 -0.22 -0.01 -0.17 -0.04 0.88 0.44 1ywhE1 ASP 214 H 0.02 0.17 0.12 -0.55 8.40 8.16 1ywhE1 ASP 214 HA -0.01 0.18 0.97 -0.75 4.63 5.01 1ywhE1 ASP 214 HB2 0.01 -0.00 0.14 -0.04 2.71 2.81 1ywhE1 ASP 214 HB3 0.00 0.02 0.03 -0.04 2.70 2.70 1ywhE1 CYS 215 H -0.00 0.58 0.33 -0.55 8.50 8.86 1ywhE1 CYS 215 HA 0.20 0.02 0.55 -0.75 4.58 4.61 1ywhE1 CYS 215 HB2 0.03 -0.14 0.10 -0.04 2.97 2.91 1ywhE1 CYS 215 HB3 0.06 0.43 0.13 -0.04 2.97 3.56 1ywhE1 ARG 216 H 0.41 0.11 0.16 -0.55 8.46 8.59 1ywhE1 ARG 216 HA -0.02 0.18 0.93 -0.75 4.34 4.67 1ywhE1 ARG 216 HB2 -0.39 -0.10 -0.02 -0.04 1.90 1.36 1ywhE1 ARG 216 HB3 -0.18 0.10 -0.17 -0.04 1.80 1.52 1ywhE1 ARG 216 HG2 -0.09 -0.01 -0.30 -0.04 1.67 1.22 1ywhE1 ARG 216 HG3 -0.10 0.01 -0.13 -0.04 1.67 1.41 1ywhE1 ARG 216 HD2 -0.19 -0.05 -0.10 -0.04 3.22 2.84 1ywhE1 ARG 216 HD3 -0.43 -0.07 -0.13 -0.04 3.22 2.55 1ywhE1 GLY 217 H -0.03 0.83 0.12 -0.55 8.43 8.80 1ywhE1 GLY 217 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1ywhE1 GLY 217 HA3 -0.00 0.01 0.19 -0.51 4.01 3.71 1ywhE1 PRO 218 HA 0.08 0.13 0.54 -0.51 4.44 4.68 1ywhE1 PRO 218 HB2 0.12 -0.01 0.01 -0.04 2.28 2.36 1ywhE1 PRO 218 HB3 0.11 0.03 0.10 -0.04 2.02 2.22 1ywhE1 PRO 218 HG2 0.36 0.00 -0.10 -0.04 2.03 2.25 1ywhE1 PRO 218 HG3 0.32 0.03 -0.01 -0.04 2.03 2.33 1ywhE1 PRO 218 HD2 0.16 0.14 0.10 -0.04 3.68 4.04 1ywhE1 PRO 218 HD3 0.11 0.11 0.12 -0.04 3.65 3.95 1ywhE1 MET 219 H 0.14 0.41 -0.33 -0.55 8.47 8.13 1ywhE1 MET 219 HA 0.13 -0.01 -0.10 -0.75 4.52 3.78 1ywhE1 MET 219 HB2 0.22 0.21 0.03 -0.04 2.15 2.57 1ywhE1 MET 219 HB3 0.15 -0.10 -0.21 -0.04 2.03 1.83 1ywhE1 MET 219 HG2 0.24 0.18 -0.33 -0.04 2.63 2.67 1ywhE1 MET 219 HG3 0.25 -0.09 -0.25 -0.04 2.56 2.43 1ywhE1 MET 219 HE3 0.25 0.04 -0.13 -0.04 2.10 2.22 1ywhE1 ASN 220 H 0.07 0.35 0.24 -0.55 8.53 8.64 1ywhE1 ASN 220 HA 0.04 0.15 0.74 -0.75 4.76 4.93 1ywhE1 ASN 220 HB2 0.03 -0.03 0.11 -0.04 2.88 2.95 1ywhE1 ASN 220 HB3 0.04 0.06 -0.15 -0.04 2.79 2.71 1ywhE1 ASN 220 HD21 0.03 -0.05 0.03 -0.04 7.03 7.00 1ywhE1 ASN 220 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1ywhE1 GLN 221 H 0.06 0.43 -0.02 -0.55 8.47 8.39 1ywhE1 GLN 221 HA 0.03 0.27 0.82 -0.75 4.36 4.74 1ywhE1 GLN 221 HB2 0.06 0.02 -0.18 -0.04 2.15 2.00 1ywhE1 GLN 221 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 1ywhE1 GLN 221 HG2 0.04 0.21 -0.25 -0.04 2.40 2.35 1ywhE1 GLN 221 HG3 0.05 -0.14 -0.10 -0.04 2.39 2.16 1ywhE1 GLN 221 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1ywhE1 GLN 221 HE22 0.03 0.06 -0.03 -0.04 7.69 7.71 1ywhE1 CYS 222 H 0.04 0.62 0.25 -0.55 8.50 8.86 1ywhE1 CYS 222 HA 0.04 0.26 1.07 -0.75 4.58 5.20 1ywhE1 CYS 222 HB2 0.05 0.02 0.03 -0.04 2.97 3.02 1ywhE1 CYS 222 HB3 0.06 -0.01 -0.02 -0.04 2.97 2.96 1ywhE1 LEU 223 H 0.10 0.82 0.36 -0.55 8.37 9.10 1ywhE1 LEU 223 HA 0.05 0.39 1.13 -0.75 4.35 5.16 1ywhE1 LEU 223 HB2 0.15 -0.08 -0.24 -0.04 1.64 1.43 1ywhE1 LEU 223 HB3 0.27 0.01 -0.11 -0.04 1.64 1.76 1ywhE1 LEU 223 HG -0.03 0.16 -0.19 -0.04 1.64 1.54 1ywhE1 LEU 223 HD13 0.16 -0.02 -0.28 -0.04 0.93 0.75 1ywhE1 LEU 223 HD23 -0.22 -0.02 -0.49 -0.04 0.89 0.12 1ywhE1 VAL 224 H -0.01 0.51 0.34 -0.55 8.24 8.53 1ywhE1 VAL 224 HA -0.05 0.28 0.79 -0.75 4.13 4.40 1ywhE1 VAL 224 HB -0.02 0.05 0.11 -0.04 2.12 2.22 1ywhE1 VAL 224 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.91 1ywhE1 VAL 224 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.73 1ywhE1 ALA 225 H -0.19 0.70 0.33 -0.55 8.40 8.70 1ywhE1 ALA 225 HA -0.16 0.32 1.05 -0.75 4.34 4.79 1ywhE1 ALA 225 HB3 -0.54 -0.01 -0.07 -0.04 1.41 0.74 1ywhE1 THR 226 H -0.08 0.76 0.38 -0.55 8.28 8.78 1ywhE1 THR 226 HA -0.03 0.32 1.10 -0.75 4.39 5.03 1ywhE1 THR 226 HB -0.03 0.00 0.15 -0.04 4.32 4.40 1ywhE1 THR 226 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 1ywhE1 GLY 227 H 0.07 0.50 0.32 -0.55 8.43 8.77 1ywhE1 GLY 227 HA2 0.07 0.29 0.20 -0.51 4.01 4.05 1ywhE1 GLY 227 HA3 0.06 0.02 0.17 -0.51 4.01 3.75 1ywhE1 THR 228 H 0.05 0.03 0.03 -0.55 8.28 7.84 1ywhE1 THR 228 HA 0.16 0.36 0.89 -0.75 4.39 5.04 1ywhE1 THR 228 HB 0.10 0.05 -0.06 -0.04 4.32 4.36 1ywhE1 THR 228 HG23 0.14 0.01 -0.28 -0.04 1.22 1.06 1ywhE1 HIS 229 H 0.14 0.32 0.13 -0.55 8.41 8.46 1ywhE1 HIS 229 HA -0.07 0.16 0.83 -0.75 4.63 4.79 1ywhE1 HIS 229 HB2 -0.05 0.07 0.01 -0.04 3.26 3.24 1ywhE1 HIS 229 HB3 -0.08 0.24 0.15 -0.04 3.20 3.47 1ywhE1 HIS 229 HD2 -0.17 -0.05 0.07 -0.04 6.97 6.77 1ywhE1 HIS 229 HE1 -0.97 -0.06 -0.09 -0.04 7.75 6.59 1ywhE1 GLU 230 H 0.06 0.15 0.16 -0.55 8.60 8.42 1ywhE1 GLU 230 HA 0.03 0.15 0.80 -0.75 4.29 4.51 1ywhE1 GLU 230 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1ywhE1 GLU 230 HB3 0.01 0.01 0.10 -0.04 1.99 2.08 1ywhE1 GLU 230 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1ywhE1 GLU 230 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1ywhE1 PRO 231 HA 0.02 0.07 0.36 -0.51 4.44 4.38 1ywhE1 PRO 231 HB2 0.01 0.04 0.18 -0.04 2.28 2.46 1ywhE1 PRO 231 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1ywhE1 PRO 231 HG2 0.02 0.02 0.01 -0.04 2.03 2.03 1ywhE1 PRO 231 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1ywhE1 PRO 231 HD2 0.03 0.00 0.05 -0.04 3.68 3.72 1ywhE1 PRO 231 HD3 0.02 0.20 0.49 -0.04 3.65 4.32 1ywhE1 LYS 232 H 0.04 0.14 -0.12 -0.55 8.42 7.93 1ywhE1 LYS 232 HA 0.03 0.20 0.65 -0.75 4.32 4.44 1ywhE1 LYS 232 HB2 0.03 0.06 -0.21 -0.04 1.87 1.70 1ywhE1 LYS 232 HB3 0.04 -0.04 0.02 -0.04 1.79 1.76 1ywhE1 LYS 232 HG2 0.03 0.02 0.12 -0.04 1.46 1.58 1ywhE1 LYS 232 HG3 0.02 0.09 0.05 -0.04 1.46 1.58 1ywhE1 LYS 232 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1ywhE1 LYS 232 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 1ywhE1 LYS 232 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1ywhE1 LYS 232 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 1ywhE1 ASN 233 H 0.04 0.17 0.03 -0.55 8.53 8.22 1ywhE1 ASN 233 HA 0.07 0.23 0.77 -0.75 4.76 5.07 1ywhE1 ASN 233 HB2 0.04 -0.01 0.10 -0.04 2.88 2.96 1ywhE1 ASN 233 HB3 0.04 -0.01 0.20 -0.04 2.79 2.99 1ywhE1 ASN 233 HD21 0.10 0.00 0.00 -0.04 7.03 7.09 1ywhE1 ASN 233 HD22 0.06 -0.01 -0.02 -0.04 7.74 7.74 1ywhE1 GLN 234 H 0.07 0.14 -0.60 -0.55 8.47 7.53 1ywhE1 GLN 234 HA 0.06 0.02 0.53 -0.75 4.36 4.21 1ywhE1 GLN 234 HB2 0.08 -0.00 -0.10 -0.04 2.15 2.08 1ywhE1 GLN 234 HB3 0.08 0.12 -0.06 -0.04 2.02 2.12 1ywhE1 GLN 234 HG2 0.05 -0.02 -0.03 -0.04 2.40 2.37 1ywhE1 GLN 234 HG3 0.04 -0.05 -0.09 -0.04 2.39 2.25 1ywhE1 GLN 234 HE21 0.04 0.01 -0.00 -0.04 6.97 6.97 1ywhE1 GLN 234 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1ywhE1 SER 235 H 0.06 0.08 0.26 -0.55 8.46 8.32 1ywhE1 SER 235 HA 0.11 0.21 0.50 -0.75 4.49 4.55 1ywhE1 SER 235 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 1ywhE1 SER 235 HB3 0.04 0.03 0.17 -0.04 3.93 4.12 1ywhE1 TYR 236 H 0.16 0.66 0.42 -0.55 8.29 8.99 1ywhE1 TYR 236 HA 0.01 0.12 0.78 -0.75 4.56 4.72 1ywhE1 TYR 236 HB2 0.19 0.04 -0.32 -0.04 3.06 2.93 1ywhE1 TYR 236 HB3 0.15 -0.05 -0.30 -0.04 2.98 2.74 1ywhE1 TYR 236 HD2 -0.00 0.02 -0.21 -0.04 7.15 6.92 1ywhE1 TYR 236 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.71 1ywhE1 MET 237 H -0.72 0.41 0.25 -0.55 8.47 7.86 1ywhE1 MET 237 HA -0.11 0.39 0.98 -0.75 4.52 5.02 1ywhE1 MET 237 HB2 -0.10 -0.02 -0.14 -0.04 2.15 1.85 1ywhE1 MET 237 HB3 -0.18 0.01 -0.08 -0.04 2.03 1.74 1ywhE1 MET 237 HG2 -0.13 -0.07 -0.39 -0.04 2.63 2.00 1ywhE1 MET 237 HG3 -0.11 0.09 0.00 -0.04 2.56 2.50 1ywhE1 MET 237 HE3 -0.08 -0.02 -0.13 -0.04 2.10 1.82 1ywhE1 VAL 238 H -0.16 0.61 0.32 -0.55 8.24 8.46 1ywhE1 VAL 238 HA -0.07 0.20 0.83 -0.75 4.13 4.34 1ywhE1 VAL 238 HB -0.12 -0.03 -0.17 -0.04 2.12 1.76 1ywhE1 VAL 238 HG13 -0.63 -0.02 -0.20 -0.04 0.97 0.08 1ywhE1 VAL 238 HG23 0.15 0.01 0.07 -0.04 0.95 1.14 1ywhE1 ARG 239 H 0.04 0.66 0.34 -0.55 8.46 8.95 1ywhE1 ARG 239 HA 0.05 0.32 0.96 -0.75 4.34 4.92 1ywhE1 ARG 239 HB2 -0.03 -0.16 -0.06 -0.04 1.90 1.60 1ywhE1 ARG 239 HB3 0.02 0.19 -0.11 -0.04 1.80 1.85 1ywhE1 ARG 239 HG2 -0.02 0.08 0.10 -0.04 1.67 1.79 1ywhE1 ARG 239 HG3 -0.06 -0.09 -0.36 -0.04 1.67 1.12 1ywhE1 ARG 239 HD2 -0.09 -0.04 -0.17 -0.04 3.22 2.88 1ywhE1 ARG 239 HD3 -0.07 -0.03 -0.17 -0.04 3.22 2.92 1ywhE1 GLY 240 H 0.19 0.58 0.36 -0.55 8.43 9.02 1ywhE1 GLY 240 HA2 -0.10 0.06 0.46 -0.51 4.01 3.92 1ywhE1 GLY 240 HA3 -0.16 0.02 0.47 -0.51 4.01 3.84 1ywhE1 CYS 241 H -0.51 0.52 0.38 -0.55 8.50 8.34 1ywhE1 CYS 241 HA -0.05 0.27 0.94 -0.75 4.58 4.99 1ywhE1 CYS 241 HB2 -0.55 -0.08 0.17 -0.04 2.97 2.47 1ywhE1 CYS 241 HB3 -0.07 0.25 0.16 -0.04 2.97 3.28 1ywhE1 ALA 242 H 0.07 0.48 0.18 -0.55 8.40 8.58 1ywhE1 ALA 242 HA 0.22 0.33 0.87 -0.75 4.34 5.00 1ywhE1 ALA 242 HB3 0.26 0.01 -0.23 -0.04 1.41 1.41 1ywhE1 THR 243 H 0.14 0.41 0.29 -0.55 8.28 8.57 1ywhE1 THR 243 HA 0.08 0.17 0.83 -0.75 4.39 4.72 1ywhE1 THR 243 HB 0.05 -0.05 0.17 -0.04 4.32 4.44 1ywhE1 THR 243 HG23 0.08 0.14 -0.04 -0.04 1.22 1.36 1ywhE1 ALA 244 H 0.05 0.24 0.09 -0.55 8.40 8.24 1ywhE1 ALA 244 HA 0.04 0.08 0.32 -0.75 4.34 4.04 1ywhE1 ALA 244 HB3 0.03 0.04 0.04 -0.04 1.41 1.47 1ywhE1 SER 245 H 0.05 0.10 -0.33 -0.55 8.46 7.73 1ywhE1 SER 245 HA 0.04 0.07 0.22 -0.75 4.49 4.07 1ywhE1 SER 245 HB2 0.18 0.05 -0.02 -0.04 3.95 4.12 1ywhE1 SER 245 HB3 0.09 0.07 0.05 -0.04 3.93 4.09 1ywhE1 MET 246 H 0.06 0.52 -0.47 -0.55 8.47 8.04 1ywhE1 MET 246 HA 0.01 -0.01 0.17 -0.75 4.52 3.93 1ywhE1 MET 246 HB2 0.14 0.12 -0.10 -0.04 2.15 2.26 1ywhE1 MET 246 HB3 0.20 0.01 -0.12 -0.04 2.03 2.07 1ywhE1 MET 246 HG2 0.11 -0.11 0.09 -0.04 2.63 2.67 1ywhE1 MET 246 HG3 0.25 0.10 -0.12 -0.04 2.56 2.75 1ywhE1 MET 246 HE3 -0.17 0.03 -0.19 -0.04 2.10 1.72 1ywhE1 CYS 247 H 0.02 0.53 -0.55 -0.55 8.50 7.95 1ywhE1 CYS 247 HA -0.00 0.13 0.57 -0.75 4.58 4.52 1ywhE1 CYS 247 HB2 -0.00 0.14 -0.01 -0.04 2.97 3.06 1ywhE1 CYS 247 HB3 -0.02 0.03 0.01 -0.04 2.97 2.95 1ywhE1 GLN 248 H -0.07 0.59 -0.24 -0.55 8.47 8.21 1ywhE1 GLN 248 HA -0.16 0.22 0.80 -0.75 4.36 4.47 1ywhE1 GLN 248 HB2 -0.22 -0.01 0.03 -0.04 2.15 1.91 1ywhE1 GLN 248 HB3 -0.57 -0.03 -0.04 -0.04 2.02 1.34 1ywhE1 GLN 248 HG2 -0.13 0.01 -0.06 -0.04 2.40 2.18 1ywhE1 GLN 248 HG3 -0.08 0.02 -0.35 -0.04 2.39 1.94 1ywhE1 GLN 248 HE21 -0.01 -0.04 -0.10 -0.04 6.97 6.78 1ywhE1 GLN 248 HE22 -0.03 0.04 -0.10 -0.04 7.69 7.56 1ywhE1 HIS 249 H -0.09 0.27 -0.05 -0.55 8.41 8.00 1ywhE1 HIS 249 HA -0.02 0.21 0.90 -0.75 4.63 4.97 1ywhE1 HIS 249 HB2 -0.34 -0.03 0.11 -0.04 3.26 2.97 1ywhE1 HIS 249 HB3 0.01 -0.04 0.01 -0.04 3.20 3.14 1ywhE1 HIS 249 HD2 -0.06 0.00 -0.07 -0.04 6.97 6.79 1ywhE1 HIS 249 HE1 0.01 -0.04 -0.18 -0.04 7.75 7.50 1ywhE1 ALA 250 H 0.01 0.30 0.05 -0.55 8.40 8.21 1ywhE1 ALA 250 HA -0.03 0.07 0.29 -0.75 4.34 3.91 1ywhE1 ALA 250 HB3 -0.02 0.05 0.06 -0.04 1.41 1.45 1ywhE1 HIS 251 H 0.09 0.07 -0.52 -0.55 8.41 7.50 1ywhE1 HIS 251 HA -0.05 0.12 0.44 -0.75 4.63 4.39 1ywhE1 HIS 251 HB2 -0.06 0.05 -0.01 -0.04 3.26 3.20 1ywhE1 HIS 251 HB3 -0.04 -0.01 0.01 -0.04 3.20 3.11 1ywhE1 HIS 251 HD2 -0.10 0.01 -0.31 -0.04 6.97 6.53 1ywhE1 HIS 251 HE1 -0.40 0.18 -0.09 -0.04 7.75 7.39 1ywhE1 LEU 252 H -0.57 0.55 -0.04 -0.55 8.37 7.77 1ywhE1 LEU 252 HA -0.27 0.08 0.54 -0.75 4.35 3.95 1ywhE1 LEU 252 HB2 -0.36 0.15 0.13 -0.04 1.64 1.52 1ywhE1 LEU 252 HB3 -0.16 0.00 -0.11 -0.04 1.64 1.33 1ywhE1 LEU 252 HG -0.15 -0.09 -0.15 -0.04 1.64 1.20 1ywhE1 LEU 252 HD13 -0.23 0.01 -0.14 -0.04 0.93 0.53 1ywhE1 LEU 252 HD23 -0.14 0.00 -0.21 -0.04 0.89 0.50 1ywhE1 GLY 253 H -0.11 0.21 -0.19 -0.55 8.43 7.79 1ywhE1 GLY 253 HA2 0.12 0.04 0.35 -0.51 4.01 4.00 1ywhE1 GLY 253 HA3 0.02 0.02 0.22 -0.51 4.01 3.76 1ywhE1 ASP 254 H -0.08 0.24 -0.55 -0.55 8.40 7.45 1ywhE1 ASP 254 HA -0.05 0.10 0.34 -0.75 4.63 4.27 1ywhE1 ASP 254 HB2 -0.06 0.18 0.02 -0.04 2.71 2.81 1ywhE1 ASP 254 HB3 -0.05 -0.06 -0.03 -0.04 2.70 2.52 1ywhE1 ALA 255 H -0.30 0.30 -0.55 -0.55 8.40 7.31 1ywhE1 ALA 255 HA -0.38 -0.00 0.37 -0.75 4.34 3.57 1ywhE1 ALA 255 HB3 -0.90 -0.02 -0.00 -0.04 1.41 0.45 1ywhE1 PHE 256 H -0.49 0.29 -0.28 -0.55 8.34 7.31 1ywhE1 PHE 256 HA -0.05 -0.05 0.43 -0.75 4.62 4.19 1ywhE1 PHE 256 HB2 -0.09 0.16 -0.01 -0.04 3.15 3.16 1ywhE1 PHE 256 HB3 -0.03 -0.07 -0.18 -0.04 3.06 2.74 1ywhE1 PHE 256 HD2 -0.15 0.07 -0.05 -0.04 7.28 7.11 1ywhE1 PHE 256 HE2 -1.00 -0.01 -0.17 -0.04 7.38 6.15 1ywhE1 PHE 256 HZ -0.57 -0.03 -0.19 -0.04 7.32 6.49 1ywhE1 SER 257 H 0.19 0.07 0.03 -0.55 8.46 8.19 1ywhE1 SER 257 HA -0.03 0.17 0.41 -0.75 4.49 4.29 1ywhE1 SER 257 HB2 -0.04 -0.06 0.20 -0.04 3.95 4.01 1ywhE1 SER 257 HB3 -0.05 -0.02 0.07 -0.04 3.93 3.88 1ywhE1 MET 258 H -0.03 0.58 0.07 -0.55 8.47 8.54 1ywhE1 MET 258 HA -0.16 0.27 0.78 -0.75 4.52 4.65 1ywhE1 MET 258 HB2 0.06 0.03 -0.42 -0.04 2.15 1.78 1ywhE1 MET 258 HB3 0.02 -0.05 -0.37 -0.04 2.03 1.58 1ywhE1 MET 258 HG2 0.16 -0.10 -0.40 -0.04 2.63 2.25 1ywhE1 MET 258 HG3 0.11 0.19 -0.49 -0.04 2.56 2.32 1ywhE1 MET 258 HE3 -0.06 0.01 -0.70 -0.04 2.10 1.30 1ywhE1 ASN 259 H -0.09 0.46 0.16 -0.55 8.53 8.51 1ywhE1 ASN 259 HA -0.14 0.14 0.43 -0.75 4.76 4.44 1ywhE1 ASN 259 HB2 -0.16 -0.15 0.17 -0.04 2.88 2.70 1ywhE1 ASN 259 HB3 -0.38 0.02 0.07 -0.04 2.79 2.46 1ywhE1 ASN 259 HD21 -0.08 -0.01 -0.19 -0.04 7.03 6.71 1ywhE1 ASN 259 HD22 -0.06 -0.01 -0.12 -0.04 7.74 7.50 1ywhE1 HIS 260 H -0.18 0.07 0.06 -0.55 8.41 7.82 1ywhE1 HIS 260 HA -0.01 0.08 0.35 -0.75 4.63 4.30 1ywhE1 HIS 260 HB2 0.00 -0.05 0.16 -0.04 3.26 3.34 1ywhE1 HIS 260 HB3 -0.00 0.06 0.06 -0.04 3.20 3.27 1ywhE1 HIS 260 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 1ywhE1 HIS 260 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1ywhE1 ILE 261 H -0.00 0.35 0.38 -0.55 8.25 8.43 1ywhE1 ILE 261 HA 0.01 0.24 0.46 -0.75 4.18 4.13 1ywhE1 ILE 261 HB -0.00 0.20 -0.07 -0.04 1.89 1.98 1ywhE1 ILE 261 HG12 -0.03 -0.12 -0.27 -0.04 1.49 1.03 1ywhE1 ILE 261 HG13 -0.05 0.06 -0.13 -0.04 1.21 1.06 1ywhE1 ILE 261 HG23 -0.01 -0.03 0.02 -0.04 0.93 0.86 1ywhE1 ILE 261 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 1ywhE1 ASP 262 H -0.02 0.84 0.37 -0.55 8.40 9.03 1ywhE1 ASP 262 HA -0.02 0.11 0.84 -0.75 4.63 4.81 1ywhE1 ASP 262 HB2 -0.01 0.04 -0.06 -0.04 2.71 2.64 1ywhE1 ASP 262 HB3 -0.02 -0.06 0.16 -0.04 2.70 2.74 1ywhE1 VAL 263 H -0.04 0.21 0.12 -0.55 8.24 7.98 1ywhE1 VAL 263 HA -0.09 0.24 1.12 -0.75 4.13 4.64 1ywhE1 VAL 263 HB -0.03 0.01 -0.12 -0.04 2.12 1.93 1ywhE1 VAL 263 HG13 -0.08 -0.00 -0.16 -0.04 0.97 0.69 1ywhE1 VAL 263 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 1ywhE1 SER 264 H -0.05 0.73 0.39 -0.55 8.46 8.98 1ywhE1 SER 264 HA -0.01 0.15 0.97 -0.75 4.49 4.84 1ywhE1 SER 264 HB2 -0.02 0.00 0.14 -0.04 3.95 4.03 1ywhE1 SER 264 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 1ywhE1 CYS 265 H 0.00 0.21 0.20 -0.55 8.50 8.36 1ywhE1 CYS 265 HA 0.03 0.43 0.97 -0.75 4.58 5.26 1ywhE1 CYS 265 HB2 0.02 -0.02 0.04 -0.04 2.97 2.97 1ywhE1 CYS 265 HB3 0.03 -0.06 -0.07 -0.04 2.97 2.84 1ywhE1 CYS 266 H 0.03 0.46 0.29 -0.55 8.50 8.74 1ywhE1 CYS 266 HA 0.02 0.12 0.73 -0.75 4.58 4.69 1ywhE1 CYS 266 HB2 0.02 -0.08 0.08 -0.04 2.97 2.95 1ywhE1 CYS 266 HB3 0.02 0.11 -0.20 -0.04 2.97 2.86 1ywhE1 THR 267 H 0.02 0.14 0.18 -0.55 8.28 8.07 1ywhE1 THR 267 HA 0.02 0.12 0.20 -0.75 4.39 3.98 1ywhE1 THR 267 HB 0.02 0.05 0.04 -0.04 4.32 4.39 1ywhE1 THR 267 HG23 0.02 0.01 0.01 -0.04 1.22 1.21 1ywhE1 LYS 268 H 0.02 0.03 0.05 -0.55 8.42 7.96 1ywhE1 LYS 268 HA 0.02 0.14 0.59 -0.75 4.32 4.31 1ywhE1 LYS 268 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 1ywhE1 LYS 268 HB3 0.02 0.06 0.09 -0.04 1.79 1.92 1ywhE1 LYS 268 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 1ywhE1 LYS 268 HG3 0.02 -0.14 0.08 -0.04 1.46 1.37 1ywhE1 LYS 268 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1ywhE1 LYS 268 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1ywhE1 LYS 268 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1ywhE1 LYS 268 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1ywhE1 SER 269 H 0.01 0.13 0.23 -0.55 8.46 8.28 1ywhE1 SER 269 HA 0.00 0.08 0.50 -0.75 4.49 4.31 1ywhE1 SER 269 HB2 0.00 -0.00 0.18 -0.04 3.95 4.09 1ywhE1 SER 269 HB3 -0.02 0.06 0.17 -0.04 3.93 4.09 1ywhE1 GLY 270 H -0.02 0.60 0.44 -0.55 8.43 8.90 1ywhE1 GLY 270 HA2 0.02 -0.07 0.33 -0.51 4.01 3.79 1ywhE1 GLY 270 HA3 0.13 0.11 0.44 -0.51 4.01 4.18 1ywhE1 CYS 271 H 0.08 0.48 -0.34 -0.55 8.50 8.17 1ywhE1 CYS 271 HA 0.09 0.07 0.16 -0.75 4.58 4.14 1ywhE1 CYS 271 HB2 0.04 -0.05 0.07 -0.04 2.97 2.99 1ywhE1 CYS 271 HB3 0.04 0.07 0.03 -0.04 2.97 3.07 1ywhE1 ASN 272 H 0.17 -0.03 -0.55 -0.55 8.53 7.57 1ywhE1 ASN 272 HA 0.06 0.25 0.70 -0.75 4.76 5.01 1ywhE1 ASN 272 HB2 0.05 0.07 -0.09 -0.04 2.88 2.86 1ywhE1 ASN 272 HB3 0.07 -0.01 -0.26 -0.04 2.79 2.54 1ywhE1 ASN 272 HD21 0.07 0.37 0.08 -0.04 7.03 7.51 1ywhE1 ASN 272 HD22 0.06 0.25 0.05 -0.04 7.74 8.06 1ywhE1 HIS 273 H 0.21 0.34 -0.33 -0.55 8.41 8.09 1ywhE1 HIS 273 HA -0.63 0.06 0.44 -0.75 4.63 3.75 1ywhE1 HIS 273 HB2 0.01 0.29 0.15 -0.04 3.26 3.68 1ywhE1 HIS 273 HB3 -0.07 -0.09 -0.01 -0.04 3.20 2.99 1ywhE1 HIS 273 HD2 -0.09 0.01 0.01 -0.04 6.97 6.86 1ywhE1 HIS 273 HE1 -0.11 0.01 0.01 -0.04 7.75 7.62 1ywhE1 PRO 274 HA -0.08 0.13 0.41 -0.51 4.44 4.39 1ywhE1 PRO 274 HB2 -0.14 -0.03 0.05 -0.04 2.28 2.12 1ywhE1 PRO 274 HB3 -0.12 0.06 0.05 -0.04 2.02 1.98 1ywhE1 PRO 274 HG2 -0.34 0.06 0.05 -0.04 2.03 1.76 1ywhE1 PRO 274 HG3 -0.24 0.11 0.02 -0.04 2.03 1.88 1ywhE1 PRO 274 HD2 -1.30 0.06 0.19 -0.04 3.68 2.58 1ywhE1 PRO 274 HD3 -0.74 0.16 0.18 -0.04 3.65 3.21 1ywhE1 ASP 275 H 0.42 0.10 -0.21 -0.55 8.40 8.16 1ywhE1 ASP 275 HA 0.03 0.11 0.30 -0.75 4.63 4.31 1ywhE1 ASP 275 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.66 1ywhE1 ASP 275 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 1ywhE1 LEU 276 H 0.08 0.28 -0.68 -0.55 8.37 7.51 1ywhE1 LEU 276 HA -0.01 0.17 0.78 -0.75 4.35 4.54 1ywhE1 LEU 276 HB2 0.05 0.05 -0.05 -0.04 1.64 1.65 1ywhE1 LEU 276 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 1ywhE1 LEU 276 HG -0.04 0.04 -0.09 -0.04 1.64 1.51 1ywhE1 LEU 276 HD13 -0.10 -0.04 -0.11 -0.04 0.93 0.64 1ywhE1 LEU 276 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1ywhE1 ASP 277 H 0.01 0.35 -0.30 -0.55 8.40 7.90 1ywhE1 ASP 277 HA -0.01 -0.09 0.29 -0.75 4.63 4.07 1ywhE1 ASP 277 HB2 -0.01 0.12 0.11 -0.04 2.71 2.89 1ywhE1 ASP 277 HB3 -0.02 -0.01 -0.10 -0.04 2.70 2.53 1ywhE1 VAL 278 H -0.01 0.03 0.06 -0.55 8.24 7.77 1ywhE1 VAL 278 HA -0.01 0.23 0.65 -0.75 4.13 4.24 1ywhE1 VAL 278 HB -0.00 -0.01 0.07 -0.04 2.12 2.13 1ywhE1 VAL 278 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1ywhE1 VAL 278 HG23 -0.00 0.07 -0.08 -0.04 0.95 0.89