============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 7 1.000 -6.551 19.282 6.239 -99.200 -91.000 HIS 32 0.900 3.904 34.192 -13.234 -99.200 -91.000 TRP 78 1.040 -18.098 19.976 17.210 -99.200 -91.000 TRP6 78 1.020 -17.357 22.180 16.803 -99.200 -91.000 TYR 81 0.840 -19.165 15.042 18.434 -99.200 -91.000 TYR 101 0.840 11.818 16.796 13.612 -99.200 -91.000 PHE 110 1.000 4.120 42.709 13.569 -99.200 -91.000 TYR 140 0.840 1.163 17.922 24.483 -99.200 -91.000 PHE 141 1.000 1.384 13.197 19.997 -99.200 -91.000 PHE 157 1.000 -3.148 4.561 33.338 -99.200 -91.000 TYR 162 0.840 10.728 14.394 24.486 -99.200 -91.000 HIS 172 0.900 21.687 17.939 15.055 -99.200 -91.000 PHE 175 1.000 22.733 23.534 20.197 -99.200 -91.000 TRP 200 1.040 15.466 18.823 26.391 -99.200 -91.000 TRP6 200 1.020 13.824 18.554 24.708 -99.200 -91.000 TYR 211 0.840 24.397 22.977 15.617 -99.200 -91.000 HIS 218 0.900 21.780 22.626 29.435 -99.200 -91.000 TYR 220 0.840 16.906 23.109 37.232 -99.200 -91.000 PHE 235 1.000 14.446 33.432 28.357 -99.200 -91.000 PHE 244 1.000 8.770 20.885 31.371 -99.200 -91.000 TYR 274 0.840 4.255 26.460 7.148 -99.200 -91.000 HIS 278 0.900 -5.960 33.162 15.845 -99.200 -91.000 HIS 305 0.900 10.974 28.125 8.030 -99.200 -91.000 TRP 312 1.040 7.934 36.484 -4.672 -99.200 -91.000 TRP6 312 1.020 6.434 38.236 -5.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a05B1 MET 1 HA -0.01 0.11 0.30 -0.75 4.52 4.17 1a05B1 MET 1 HB2 -0.00 -0.07 0.07 -0.04 2.15 2.11 1a05B1 MET 1 HB3 -0.00 -0.08 0.04 -0.04 2.03 1.94 1a05B1 MET 1 HG2 -0.01 0.31 0.09 -0.04 2.63 2.97 1a05B1 MET 1 HG3 -0.01 -0.12 -0.04 -0.04 2.56 2.35 1a05B1 MET 1 HE3 -0.01 -0.03 -0.12 -0.04 2.10 1.91 1a05B1 LYS 2 H -0.01 0.30 0.15 -0.55 8.42 8.31 1a05B1 LYS 2 HA 0.00 0.22 1.11 -0.75 4.32 4.90 1a05B1 LYS 2 HB2 -0.01 0.00 0.03 -0.04 1.87 1.86 1a05B1 LYS 2 HB3 0.00 -0.05 -0.10 -0.04 1.79 1.60 1a05B1 LYS 2 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1a05B1 LYS 2 HG3 0.00 0.05 -0.21 -0.04 1.46 1.27 1a05B1 LYS 2 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 1a05B1 LYS 2 HD3 0.01 -0.11 -0.15 -0.04 1.68 1.39 1a05B1 LYS 2 HE2 0.03 0.41 0.05 -0.04 2.99 3.44 1a05B1 LYS 2 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 1a05B1 LYS 3 H 0.01 0.22 0.23 -0.55 8.42 8.32 1a05B1 LYS 3 HA -0.01 0.24 0.91 -0.75 4.32 4.71 1a05B1 LYS 3 HB2 0.01 -0.04 0.18 -0.04 1.87 1.97 1a05B1 LYS 3 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 1a05B1 LYS 3 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1a05B1 LYS 3 HG3 0.00 -0.00 -0.07 -0.04 1.46 1.34 1a05B1 LYS 3 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1a05B1 LYS 3 HD3 0.01 0.21 0.04 -0.04 1.68 1.90 1a05B1 LYS 3 HE2 0.00 -0.04 -0.18 -0.04 2.99 2.74 1a05B1 LYS 3 HE3 -0.00 -0.08 -0.07 -0.04 2.99 2.80 1a05B1 ILE 4 H -0.02 0.74 0.37 -0.55 8.25 8.79 1a05B1 ILE 4 HA 0.02 0.34 1.11 -0.75 4.18 4.89 1a05B1 ILE 4 HB -0.02 -0.09 0.04 -0.04 1.89 1.77 1a05B1 ILE 4 HG12 0.01 0.06 -0.18 -0.04 1.49 1.34 1a05B1 ILE 4 HG13 -0.01 -0.01 -0.48 -0.04 1.21 0.67 1a05B1 ILE 4 HG23 0.00 -0.01 -0.25 -0.04 0.93 0.63 1a05B1 ILE 4 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 1a05B1 ALA 5 H 0.03 0.58 0.35 -0.55 8.40 8.81 1a05B1 ALA 5 HA -0.14 0.12 0.88 -0.75 4.34 4.45 1a05B1 ALA 5 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 1a05B1 ILE 6 H -0.28 0.96 0.44 -0.55 8.25 8.82 1a05B1 ILE 6 HA -0.08 0.22 1.10 -0.75 4.18 4.67 1a05B1 ILE 6 HB -0.13 0.01 0.10 -0.04 1.89 1.82 1a05B1 ILE 6 HG12 -0.03 0.03 -0.20 -0.04 1.49 1.24 1a05B1 ILE 6 HG13 -0.07 0.08 -0.23 -0.04 1.21 0.94 1a05B1 ILE 6 HG23 -0.04 -0.04 -0.17 -0.04 0.93 0.65 1a05B1 ILE 6 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 1a05B1 PHE 7 H 0.10 0.95 0.28 -0.55 8.34 9.12 1a05B1 PHE 7 HA -0.01 0.22 0.89 -0.75 4.62 4.96 1a05B1 PHE 7 HB2 -0.01 0.08 0.15 -0.04 3.15 3.33 1a05B1 PHE 7 HB3 -0.03 -0.14 -0.05 -0.04 3.06 2.81 1a05B1 PHE 7 HD2 -0.01 0.00 -0.45 -0.04 7.28 6.78 1a05B1 PHE 7 HE2 -0.01 -0.02 -0.12 -0.04 7.38 7.19 1a05B1 PHE 7 HZ -0.01 0.21 -0.02 -0.04 7.32 7.46 1a05B1 ALA 8 H 0.03 0.26 0.04 -0.55 8.40 8.19 1a05B1 ALA 8 HA 0.05 0.06 0.30 -0.75 4.34 4.00 1a05B1 ALA 8 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 1a05B1 GLY 9 H 0.06 0.07 -0.07 -0.55 8.43 7.94 1a05B1 GLY 9 HA2 -0.02 0.06 0.40 -0.51 4.01 3.94 1a05B1 GLY 9 HA3 0.00 0.28 0.61 -0.51 4.01 4.39 1a05B1 ASP 10 H -0.02 0.55 0.42 -0.55 8.40 8.80 1a05B1 ASP 10 HA 0.06 0.22 0.83 -0.75 4.63 5.00 1a05B1 ASP 10 HB2 0.04 0.04 0.04 -0.04 2.71 2.79 1a05B1 ASP 10 HB3 0.22 0.04 0.16 -0.04 2.70 3.08 1a05B1 GLY 11 H 0.17 0.13 0.18 -0.55 8.43 8.36 1a05B1 GLY 11 HA2 0.10 0.06 0.39 -0.51 4.01 4.05 1a05B1 GLY 11 HA3 0.09 0.22 0.45 -0.51 4.01 4.26 1a05B1 ILE 12 H 0.06 0.51 0.25 -0.55 8.25 8.53 1a05B1 ILE 12 HA 0.03 -0.05 0.73 -0.75 4.18 4.15 1a05B1 ILE 12 HB 0.00 -0.10 0.08 -0.04 1.89 1.84 1a05B1 ILE 12 HG12 0.06 0.06 -0.14 -0.04 1.49 1.43 1a05B1 ILE 12 HG13 0.11 0.04 -0.29 -0.04 1.21 1.03 1a05B1 ILE 12 HG23 -0.00 0.04 -0.07 -0.04 0.93 0.86 1a05B1 ILE 12 HD13 -0.13 0.04 -0.11 -0.04 0.88 0.64 1a05B1 GLY 13 H 0.07 0.51 -0.18 -0.55 8.43 8.28 1a05B1 GLY 13 HA2 0.08 -0.03 0.30 -0.51 4.01 3.85 1a05B1 GLY 13 HA3 0.06 0.32 0.30 -0.51 4.01 4.18 1a05B1 PRO 14 HA 0.03 0.04 0.41 -0.51 4.44 4.41 1a05B1 PRO 14 HB2 0.03 -0.00 -0.02 -0.04 2.28 2.25 1a05B1 PRO 14 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 1a05B1 PRO 14 HG2 0.05 0.05 -0.03 -0.04 2.03 2.05 1a05B1 PRO 14 HG3 0.04 0.07 -0.10 -0.04 2.03 1.99 1a05B1 PRO 14 HD2 0.05 0.26 -0.37 -0.04 3.68 3.57 1a05B1 PRO 14 HD3 0.05 0.14 -0.48 -0.04 3.65 3.33 1a05B1 GLU 15 H 0.03 0.20 -0.30 -0.55 8.60 7.98 1a05B1 GLU 15 HA 0.02 0.15 0.63 -0.75 4.29 4.33 1a05B1 GLU 15 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1a05B1 GLU 15 HB3 0.02 0.04 0.09 -0.04 1.99 2.09 1a05B1 GLU 15 HG2 0.02 0.08 0.16 -0.04 2.34 2.57 1a05B1 GLU 15 HG3 0.01 0.08 0.03 -0.04 2.34 2.42 1a05B1 ILE 16 H 0.04 0.60 -0.03 -0.55 8.25 8.31 1a05B1 ILE 16 HA 0.03 0.05 0.52 -0.75 4.18 4.03 1a05B1 ILE 16 HB 0.09 -0.02 0.07 -0.04 1.89 1.99 1a05B1 ILE 16 HG12 0.08 0.17 0.07 -0.04 1.49 1.78 1a05B1 ILE 16 HG13 0.08 0.06 -0.08 -0.04 1.21 1.23 1a05B1 ILE 16 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 1a05B1 ILE 16 HD13 0.22 -0.02 -0.13 -0.04 0.88 0.91 1a05B1 VAL 17 H 0.04 0.44 -0.20 -0.55 8.24 7.97 1a05B1 VAL 17 HA 0.03 0.12 0.49 -0.75 4.13 4.02 1a05B1 VAL 17 HB 0.02 0.06 0.04 -0.04 2.12 2.21 1a05B1 VAL 17 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1a05B1 VAL 17 HG23 0.05 0.04 -0.06 -0.04 0.95 0.93 1a05B1 ALA 18 H 0.02 0.24 -0.33 -0.55 8.40 7.78 1a05B1 ALA 18 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1a05B1 ALA 18 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1a05B1 ALA 19 H 0.01 0.36 -0.21 -0.55 8.40 8.02 1a05B1 ALA 19 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1a05B1 ALA 19 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 1a05B1 ALA 20 H 0.02 0.45 -0.24 -0.55 8.40 8.07 1a05B1 ALA 20 HA 0.01 0.02 0.35 -0.75 4.34 3.97 1a05B1 ALA 20 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1a05B1 ARG 21 H 0.00 0.41 -0.54 -0.55 8.46 7.78 1a05B1 ARG 21 HA -0.02 -0.02 0.44 -0.75 4.34 3.99 1a05B1 ARG 21 HB2 -0.01 0.10 0.24 -0.04 1.90 2.19 1a05B1 ARG 21 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 1a05B1 ARG 21 HG2 -0.02 -0.05 -0.00 -0.04 1.67 1.56 1a05B1 ARG 21 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.62 1a05B1 ARG 21 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.03 1a05B1 ARG 21 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 1a05B1 GLN 22 H -0.00 0.47 -0.22 -0.55 8.47 8.17 1a05B1 GLN 22 HA -0.01 -0.01 0.38 -0.75 4.36 3.97 1a05B1 GLN 22 HB2 0.00 0.29 0.16 -0.04 2.15 2.56 1a05B1 GLN 22 HB3 -0.00 -0.03 -0.09 -0.04 2.02 1.86 1a05B1 GLN 22 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 1a05B1 GLN 22 HG3 -0.00 0.11 0.06 -0.04 2.39 2.52 1a05B1 GLN 22 HE21 0.00 0.25 0.14 -0.04 6.97 7.33 1a05B1 GLN 22 HE22 0.00 -0.06 0.03 -0.04 7.69 7.62 1a05B1 VAL 23 H 0.00 0.32 -0.26 -0.55 8.24 7.75 1a05B1 VAL 23 HA 0.01 0.05 0.45 -0.75 4.13 3.89 1a05B1 VAL 23 HB 0.01 0.13 0.11 -0.04 2.12 2.33 1a05B1 VAL 23 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1a05B1 VAL 23 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 1a05B1 LEU 24 H -0.02 0.49 -0.06 -0.55 8.37 8.24 1a05B1 LEU 24 HA -0.04 0.06 0.42 -0.75 4.35 4.03 1a05B1 LEU 24 HB2 -0.03 0.13 0.13 -0.04 1.64 1.84 1a05B1 LEU 24 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.56 1a05B1 LEU 24 HG -0.04 0.01 -0.03 -0.04 1.64 1.53 1a05B1 LEU 24 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1a05B1 LEU 24 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1a05B1 ASP 25 H -0.04 0.69 -0.11 -0.55 8.40 8.39 1a05B1 ASP 25 HA -0.08 -0.01 0.45 -0.75 4.63 4.24 1a05B1 ASP 25 HB2 -0.04 0.15 0.14 -0.04 2.71 2.92 1a05B1 ASP 25 HB3 -0.05 -0.05 0.01 -0.04 2.70 2.57 1a05B1 ALA 26 H -0.04 0.45 -0.23 -0.55 8.40 8.03 1a05B1 ALA 26 HA -0.06 -0.00 0.43 -0.75 4.34 3.95 1a05B1 ALA 26 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1a05B1 VAL 27 H -0.09 0.38 -0.33 -0.55 8.24 7.65 1a05B1 VAL 27 HA -0.34 0.07 0.56 -0.75 4.13 3.67 1a05B1 VAL 27 HB -0.11 0.08 0.14 -0.04 2.12 2.19 1a05B1 VAL 27 HG13 -0.20 -0.02 -0.10 -0.04 0.97 0.61 1a05B1 VAL 27 HG23 0.09 0.10 0.02 -0.04 0.95 1.12 1a05B1 ASP 28 H -0.18 0.69 0.02 -0.55 8.40 8.38 1a05B1 ASP 28 HA -0.26 -0.02 0.42 -0.75 4.63 4.02 1a05B1 ASP 28 HB2 -0.13 0.08 0.10 -0.04 2.71 2.73 1a05B1 ASP 28 HB3 -0.13 0.08 0.19 -0.04 2.70 2.79 1a05B1 GLN 29 H -0.20 0.59 -0.14 -0.55 8.47 8.18 1a05B1 GLN 29 HA -0.28 0.01 0.46 -0.75 4.36 3.79 1a05B1 GLN 29 HB2 -0.16 0.08 0.14 -0.04 2.15 2.18 1a05B1 GLN 29 HB3 -0.16 -0.02 -0.01 -0.04 2.02 1.79 1a05B1 GLN 29 HG2 -0.11 0.09 0.10 -0.04 2.40 2.43 1a05B1 GLN 29 HG3 -0.08 -0.05 0.01 -0.04 2.39 2.23 1a05B1 GLN 29 HE21 -0.05 -0.01 0.00 -0.04 6.97 6.87 1a05B1 GLN 29 HE22 -0.07 -0.01 0.00 -0.04 7.69 7.57 1a05B1 ALA 30 H -0.32 0.36 -0.17 -0.55 8.40 7.71 1a05B1 ALA 30 HA -0.22 0.02 0.45 -0.75 4.34 3.84 1a05B1 ALA 30 HB3 -0.23 -0.00 0.15 -0.04 1.41 1.28 1a05B1 ALA 31 H -0.79 0.65 -0.07 -0.55 8.40 7.64 1a05B1 ALA 31 HA -0.32 0.08 0.54 -0.75 4.34 3.88 1a05B1 ALA 31 HB3 -1.27 -0.02 0.04 -0.04 1.41 0.11 1a05B1 HIS 32 H -0.50 0.27 -0.40 -0.55 8.41 7.24 1a05B1 HIS 32 HA -0.11 -0.02 0.38 -0.75 4.63 4.13 1a05B1 HIS 32 HB2 -0.06 0.20 0.09 -0.04 3.26 3.44 1a05B1 HIS 32 HB3 -0.05 -0.10 0.18 -0.04 3.20 3.18 1a05B1 HIS 32 HD2 -0.04 0.08 -0.19 -0.04 6.97 6.77 1a05B1 HIS 32 HE1 -0.03 -0.12 0.04 -0.04 7.75 7.59 1a05B1 LEU 33 H -0.18 0.25 0.10 -0.55 8.37 8.00 1a05B1 LEU 33 HA -0.06 0.23 0.48 -0.75 4.35 4.24 1a05B1 LEU 33 HB2 -0.13 -0.14 0.05 -0.04 1.64 1.37 1a05B1 LEU 33 HB3 -0.08 0.02 -0.03 -0.04 1.64 1.52 1a05B1 LEU 33 HG -0.28 -0.01 -0.13 -0.04 1.64 1.18 1a05B1 LEU 33 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.60 1a05B1 LEU 33 HD23 -0.08 0.04 -0.08 -0.04 0.89 0.73 1a05B1 GLY 34 H -0.06 0.04 -0.15 -0.55 8.43 7.71 1a05B1 GLY 34 HA2 -0.03 -0.02 0.26 -0.51 4.01 3.71 1a05B1 GLY 34 HA3 -0.02 0.11 0.33 -0.51 4.01 3.92 1a05B1 LEU 35 H -0.06 -0.03 -0.06 -0.55 8.37 7.67 1a05B1 LEU 35 HA -0.03 0.33 0.75 -0.75 4.35 4.65 1a05B1 LEU 35 HB2 -0.05 -0.10 -0.04 -0.04 1.64 1.41 1a05B1 LEU 35 HB3 -0.04 0.03 -0.10 -0.04 1.64 1.49 1a05B1 LEU 35 HG -0.07 -0.13 -0.17 -0.04 1.64 1.22 1a05B1 LEU 35 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1a05B1 LEU 35 HD23 -0.04 0.05 -0.18 -0.04 0.89 0.68 1a05B1 ARG 36 H -0.02 0.77 0.31 -0.55 8.46 8.96 1a05B1 ARG 36 HA -0.03 0.09 0.80 -0.75 4.34 4.45 1a05B1 ARG 36 HB2 -0.02 0.05 -0.07 -0.04 1.90 1.82 1a05B1 ARG 36 HB3 -0.02 0.03 0.08 -0.04 1.80 1.86 1a05B1 ARG 36 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.53 1a05B1 ARG 36 HG3 -0.02 -0.00 -0.28 -0.04 1.67 1.33 1a05B1 ARG 36 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.14 1a05B1 ARG 36 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.07 1a05B1 CYS 37 H -0.03 0.18 0.10 -0.55 8.50 8.20 1a05B1 CYS 37 HA -0.04 0.34 1.11 -0.75 4.58 5.24 1a05B1 CYS 37 HB2 -0.04 -0.03 0.05 -0.04 2.97 2.91 1a05B1 CYS 37 HB3 -0.05 -0.01 -0.07 -0.04 2.97 2.80 1a05B1 THR 38 H -0.08 0.62 0.43 -0.55 8.28 8.70 1a05B1 THR 38 HA -0.07 0.13 0.90 -0.75 4.39 4.60 1a05B1 THR 38 HB -0.08 0.01 0.01 -0.04 4.32 4.21 1a05B1 THR 38 HG23 -0.04 0.01 -0.21 -0.04 1.22 0.94 1a05B1 GLU 39 H -0.09 0.18 0.20 -0.55 8.60 8.34 1a05B1 GLU 39 HA -0.24 0.31 1.20 -0.75 4.29 4.80 1a05B1 GLU 39 HB2 -0.07 -0.02 0.13 -0.04 2.09 2.09 1a05B1 GLU 39 HB3 -0.09 0.01 0.04 -0.04 1.99 1.90 1a05B1 GLU 39 HG2 -0.09 0.02 -0.05 -0.04 2.34 2.18 1a05B1 GLU 39 HG3 -0.07 -0.00 -0.15 -0.04 2.34 2.07 1a05B1 GLY 40 H -0.44 0.75 0.44 -0.55 8.43 8.63 1a05B1 GLY 40 HA2 -0.05 0.17 0.85 -0.51 4.01 4.46 1a05B1 GLY 40 HA3 -0.20 0.04 0.28 -0.51 4.01 3.62 1a05B1 LEU 41 H 0.17 0.17 0.15 -0.55 8.37 8.31 1a05B1 LEU 41 HA 0.11 0.11 0.98 -0.75 4.35 4.80 1a05B1 LEU 41 HB2 0.05 0.02 0.07 -0.04 1.64 1.73 1a05B1 LEU 41 HB3 0.01 -0.08 -0.16 -0.04 1.64 1.37 1a05B1 LEU 41 HG 0.03 0.01 -0.18 -0.04 1.64 1.45 1a05B1 LEU 41 HD13 0.01 0.04 -0.09 -0.04 0.93 0.85 1a05B1 LEU 41 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 1a05B1 VAL 42 H 0.03 0.19 0.22 -0.55 8.24 8.13 1a05B1 VAL 42 HA -0.12 0.41 0.76 -0.75 4.13 4.43 1a05B1 VAL 42 HB -0.27 0.11 -0.24 -0.04 2.12 1.68 1a05B1 VAL 42 HG13 0.01 -0.04 -0.14 -0.04 0.97 0.76 1a05B1 VAL 42 HG23 -0.23 0.02 -0.02 -0.04 0.95 0.68 1a05B1 GLY 43 H -0.19 0.63 0.37 -0.55 8.43 8.70 1a05B1 GLY 43 HA2 -0.28 0.17 0.55 -0.51 4.01 3.94 1a05B1 GLY 43 HA3 -0.29 -0.05 0.60 -0.51 4.01 3.76 1a05B1 GLY 44 H -0.85 0.06 0.29 -0.55 8.43 7.38 1a05B1 GLY 44 HA2 -1.64 0.15 0.42 -0.51 4.01 2.44 1a05B1 GLY 44 HA3 -3.12 0.07 0.35 -0.51 4.01 0.79 1a05B1 ALA 45 H -0.37 0.15 -0.18 -0.55 8.40 7.46 1a05B1 ALA 45 HA -0.00 0.12 0.44 -0.75 4.34 4.15 1a05B1 ALA 45 HB3 -0.04 0.06 0.06 -0.04 1.41 1.45 1a05B1 ALA 46 H -0.19 0.19 -0.59 -0.55 8.40 7.27 1a05B1 ALA 46 HA -0.04 0.07 0.34 -0.75 4.34 3.96 1a05B1 ALA 46 HB3 -0.10 0.04 -0.25 -0.04 1.41 1.06 1a05B1 LEU 47 H -0.31 0.23 -0.32 -0.55 8.37 7.42 1a05B1 LEU 47 HA -0.12 -0.16 0.40 -0.75 4.35 3.72 1a05B1 LEU 47 HB2 -0.62 -0.02 0.16 -0.04 1.64 1.12 1a05B1 LEU 47 HB3 -0.42 0.06 -0.09 -0.04 1.64 1.15 1a05B1 LEU 47 HG -0.41 0.00 -0.26 -0.04 1.64 0.92 1a05B1 LEU 47 HD13 -0.88 0.04 -0.06 -0.04 0.93 -0.01 1a05B1 LEU 47 HD23 -0.31 0.02 -0.23 -0.04 0.89 0.33 1a05B1 ASP 48 H 0.00 0.64 -0.07 -0.55 8.40 8.42 1a05B1 ASP 48 HA 0.20 0.04 0.32 -0.75 4.63 4.44 1a05B1 ASP 48 HB2 0.13 0.07 0.14 -0.04 2.71 3.01 1a05B1 ASP 48 HB3 0.14 0.01 0.02 -0.04 2.70 2.83 1a05B1 ALA 49 H 0.02 0.08 -0.62 -0.55 8.40 7.34 1a05B1 ALA 49 HA 0.04 0.17 0.77 -0.75 4.34 4.57 1a05B1 ALA 49 HB3 0.02 -0.02 0.05 -0.04 1.41 1.41 1a05B1 SER 50 H 0.01 0.56 0.04 -0.55 8.46 8.52 1a05B1 SER 50 HA 0.03 0.23 0.98 -0.75 4.49 4.97 1a05B1 SER 50 HB2 -0.00 0.10 0.07 -0.04 3.95 4.08 1a05B1 SER 50 HB3 0.01 -0.07 0.12 -0.04 3.93 3.95 1a05B1 ASP 51 H 0.04 0.63 0.22 -0.55 8.40 8.74 1a05B1 ASP 51 HA 0.14 -0.02 0.36 -0.75 4.63 4.35 1a05B1 ASP 51 HB2 0.11 0.01 -0.11 -0.04 2.71 2.68 1a05B1 ASP 51 HB3 0.07 0.19 0.05 -0.04 2.70 2.97 1a05B1 ASP 52 H -0.04 0.22 -0.33 -0.55 8.40 7.70 1a05B1 ASP 52 HA -0.03 0.16 0.45 -0.75 4.63 4.45 1a05B1 ASP 52 HB2 0.00 0.24 -0.28 -0.04 2.71 2.63 1a05B1 ASP 52 HB3 -0.02 -0.08 -0.16 -0.04 2.70 2.40 1a05B1 PRO 53 HA -0.21 0.12 0.46 -0.51 4.44 4.30 1a05B1 PRO 53 HB2 -0.15 -0.19 0.03 -0.04 2.28 1.92 1a05B1 PRO 53 HB3 -0.21 0.07 -0.14 -0.04 2.02 1.71 1a05B1 PRO 53 HG2 -0.08 0.03 -0.10 -0.04 2.03 1.85 1a05B1 PRO 53 HG3 -0.08 0.16 -0.13 -0.04 2.03 1.94 1a05B1 PRO 53 HD2 -0.05 0.16 0.12 -0.04 3.68 3.87 1a05B1 PRO 53 HD3 -0.11 0.28 0.06 -0.04 3.65 3.85 1a05B1 LEU 54 H -0.07 0.15 -0.49 -0.55 8.37 7.41 1a05B1 LEU 54 HA -0.11 0.18 0.66 -0.75 4.35 4.32 1a05B1 LEU 54 HB2 -0.11 -0.16 -0.20 -0.04 1.64 1.13 1a05B1 LEU 54 HB3 -0.07 0.02 0.09 -0.04 1.64 1.64 1a05B1 LEU 54 HG -0.15 0.17 0.00 -0.04 1.64 1.62 1a05B1 LEU 54 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.68 1a05B1 LEU 54 HD23 -0.26 -0.00 -0.03 -0.04 0.89 0.56 1a05B1 PRO 55 HA -0.01 0.11 0.39 -0.51 4.44 4.42 1a05B1 PRO 55 HB2 0.02 -0.17 0.05 -0.04 2.28 2.13 1a05B1 PRO 55 HB3 0.01 0.10 0.11 -0.04 2.02 2.19 1a05B1 PRO 55 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1a05B1 PRO 55 HG3 -0.02 0.16 -0.02 -0.04 2.03 2.11 1a05B1 PRO 55 HD2 -0.01 0.16 0.08 -0.04 3.68 3.87 1a05B1 PRO 55 HD3 -0.06 0.18 -0.34 -0.04 3.65 3.39 1a05B1 ALA 56 H 0.00 0.21 0.17 -0.55 8.40 8.24 1a05B1 ALA 56 HA 0.00 0.14 0.41 -0.75 4.34 4.14 1a05B1 ALA 56 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1a05B1 ALA 57 H 0.02 0.06 -0.27 -0.55 8.40 7.67 1a05B1 ALA 57 HA 0.03 0.12 0.38 -0.75 4.34 4.12 1a05B1 ALA 57 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1a05B1 SER 58 H 0.05 0.15 -0.27 -0.55 8.46 7.84 1a05B1 SER 58 HA 0.25 0.03 0.44 -0.75 4.49 4.46 1a05B1 SER 58 HB2 0.00 0.12 0.03 -0.04 3.95 4.06 1a05B1 SER 58 HB3 0.09 0.01 0.01 -0.04 3.93 4.01 1a05B1 LEU 59 H 0.02 0.40 -0.28 -0.55 8.37 7.95 1a05B1 LEU 59 HA -0.02 0.05 0.34 -0.75 4.35 3.97 1a05B1 LEU 59 HB2 -0.02 0.06 0.01 -0.04 1.64 1.66 1a05B1 LEU 59 HB3 0.00 0.07 0.01 -0.04 1.64 1.68 1a05B1 LEU 59 HG -0.04 -0.00 -0.06 -0.04 1.64 1.49 1a05B1 LEU 59 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1a05B1 LEU 59 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1a05B1 GLN 60 H 0.04 0.45 -0.16 -0.55 8.47 8.25 1a05B1 GLN 60 HA 0.03 0.09 0.43 -0.75 4.36 4.16 1a05B1 GLN 60 HB2 0.02 0.00 0.03 -0.04 2.15 2.16 1a05B1 GLN 60 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 1a05B1 GLN 60 HG2 0.03 0.02 0.22 -0.04 2.40 2.62 1a05B1 GLN 60 HG3 0.03 0.05 -0.06 -0.04 2.39 2.37 1a05B1 GLN 60 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.88 1a05B1 GLN 60 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 1a05B1 LEU 61 H 0.09 0.37 -0.31 -0.55 8.37 7.97 1a05B1 LEU 61 HA 0.04 0.06 0.38 -0.75 4.35 4.07 1a05B1 LEU 61 HB2 0.05 0.02 0.07 -0.04 1.64 1.73 1a05B1 LEU 61 HB3 0.18 0.08 0.12 -0.04 1.64 1.98 1a05B1 LEU 61 HG -0.03 -0.01 -0.29 -0.04 1.64 1.27 1a05B1 LEU 61 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1a05B1 LEU 61 HD23 -0.20 -0.02 -0.26 -0.04 0.89 0.37 1a05B1 ALA 62 H 0.19 0.43 -0.23 -0.55 8.40 8.24 1a05B1 ALA 62 HA 0.18 -0.01 0.36 -0.75 4.34 4.11 1a05B1 ALA 62 HB3 0.14 0.01 0.01 -0.04 1.41 1.53 1a05B1 MET 63 H 0.05 0.43 -0.23 -0.55 8.47 8.17 1a05B1 MET 63 HA 0.02 0.07 0.41 -0.75 4.52 4.27 1a05B1 MET 63 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 1a05B1 MET 63 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.95 1a05B1 MET 63 HG2 0.01 0.07 -0.04 -0.04 2.63 2.62 1a05B1 MET 63 HG3 0.01 -0.11 -0.08 -0.04 2.56 2.33 1a05B1 MET 63 HE3 0.00 -0.03 -0.01 -0.04 2.10 2.03 1a05B1 ALA 64 H 0.04 0.25 -0.43 -0.55 8.40 7.71 1a05B1 ALA 64 HA 0.02 0.08 0.65 -0.75 4.34 4.33 1a05B1 ALA 64 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 1a05B1 ALA 65 H 0.04 0.17 -0.29 -0.55 8.40 7.77 1a05B1 ALA 65 HA 0.02 -0.03 0.40 -0.75 4.34 3.99 1a05B1 ALA 65 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1a05B1 ASP 66 H 0.03 0.57 0.39 -0.55 8.40 8.84 1a05B1 ASP 66 HA 0.04 0.26 0.85 -0.75 4.63 5.02 1a05B1 ASP 66 HB2 0.03 0.04 0.19 -0.04 2.71 2.93 1a05B1 ASP 66 HB3 0.04 0.01 0.07 -0.04 2.70 2.78 1a05B1 ALA 67 H 0.06 0.28 0.35 -0.55 8.40 8.54 1a05B1 ALA 67 HA 0.14 0.26 0.79 -0.75 4.34 4.77 1a05B1 ALA 67 HB3 0.14 -0.01 -0.08 -0.04 1.41 1.42 1a05B1 VAL 68 H 0.15 0.81 0.49 -0.55 8.24 9.15 1a05B1 VAL 68 HA 0.13 0.24 1.16 -0.75 4.13 4.90 1a05B1 VAL 68 HB 0.09 -0.09 0.14 -0.04 2.12 2.21 1a05B1 VAL 68 HG13 0.29 -0.01 -0.15 -0.04 0.97 1.06 1a05B1 VAL 68 HG23 0.12 0.01 -0.11 -0.04 0.95 0.93 1a05B1 ILE 69 H 0.13 0.69 0.37 -0.55 8.25 8.89 1a05B1 ILE 69 HA 0.16 0.29 1.03 -0.75 4.18 4.90 1a05B1 ILE 69 HB 0.05 -0.05 0.08 -0.04 1.89 1.92 1a05B1 ILE 69 HG12 0.09 0.08 -0.05 -0.04 1.49 1.58 1a05B1 ILE 69 HG13 0.09 -0.01 -0.38 -0.04 1.21 0.87 1a05B1 ILE 69 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.73 1a05B1 ILE 69 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1a05B1 LEU 70 H 0.10 0.87 0.31 -0.55 8.37 9.10 1a05B1 LEU 70 HA 0.14 0.28 0.90 -0.75 4.35 4.91 1a05B1 LEU 70 HB2 0.08 -0.01 -0.20 -0.04 1.64 1.46 1a05B1 LEU 70 HB3 0.03 0.04 -0.07 -0.04 1.64 1.61 1a05B1 LEU 70 HG 0.05 0.04 -0.06 -0.04 1.64 1.62 1a05B1 LEU 70 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1a05B1 LEU 70 HD23 -0.01 -0.02 -0.43 -0.04 0.89 0.40 1a05B1 GLY 71 H 0.07 0.41 0.15 -0.55 8.43 8.52 1a05B1 GLY 71 HA2 0.05 0.10 0.72 -0.51 4.01 4.37 1a05B1 GLY 71 HA3 0.05 0.09 0.47 -0.51 4.01 4.11 1a05B1 ALA 72 H 0.03 0.39 0.22 -0.55 8.40 8.50 1a05B1 ALA 72 HA 0.01 0.14 0.45 -0.75 4.34 4.19 1a05B1 ALA 72 HB3 0.08 0.03 -0.22 -0.04 1.41 1.26 1a05B1 VAL 73 H -0.00 0.31 0.14 -0.55 8.24 8.14 1a05B1 VAL 73 HA -0.08 -0.01 0.93 -0.75 4.13 4.22 1a05B1 VAL 73 HB -0.13 -0.11 0.02 -0.04 2.12 1.86 1a05B1 VAL 73 HG13 -0.07 0.03 -0.27 -0.04 0.97 0.62 1a05B1 VAL 73 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 1a05B1 GLY 74 H -0.13 -0.02 0.18 -0.55 8.43 7.91 1a05B1 GLY 74 HA2 0.06 -0.01 0.40 -0.51 4.01 3.95 1a05B1 GLY 74 HA3 0.06 0.30 0.93 -0.51 4.01 4.79 1a05B1 GLY 75 H 0.26 0.25 0.16 -0.55 8.43 8.55 1a05B1 GLY 75 HA2 0.16 0.13 0.39 -0.51 4.01 4.18 1a05B1 GLY 75 HA3 0.37 0.10 0.58 -0.51 4.01 4.55 1a05B1 PRO 76 HA 0.02 0.11 0.45 -0.51 4.44 4.52 1a05B1 PRO 76 HB2 -0.05 0.10 0.04 -0.04 2.28 2.33 1a05B1 PRO 76 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1a05B1 PRO 76 HG2 -0.10 0.04 0.05 -0.04 2.03 1.99 1a05B1 PRO 76 HG3 -0.03 0.11 0.07 -0.04 2.03 2.14 1a05B1 PRO 76 HD2 0.02 0.09 0.26 -0.04 3.68 4.00 1a05B1 PRO 76 HD3 0.03 0.17 0.18 -0.04 3.65 3.99 1a05B1 ARG 77 H -0.35 0.04 -0.38 -0.55 8.46 7.22 1a05B1 ARG 77 HA -0.39 0.13 0.38 -0.75 4.34 3.71 1a05B1 ARG 77 HB2 -1.60 -0.11 0.03 -0.04 1.90 0.18 1a05B1 ARG 77 HB3 -2.04 0.05 -0.10 -0.04 1.80 -0.33 1a05B1 ARG 77 HG2 -0.43 0.07 0.06 -0.04 1.67 1.33 1a05B1 ARG 77 HG3 -0.42 -0.01 0.04 -0.04 1.67 1.23 1a05B1 ARG 77 HD2 -0.25 0.06 0.01 -0.04 3.22 3.01 1a05B1 ARG 77 HD3 -0.49 -0.06 0.01 -0.04 3.22 2.64 1a05B1 TRP 78 H -0.01 0.28 -0.31 -0.55 7.97 7.37 1a05B1 TRP 78 HA 0.30 0.25 0.84 -0.75 4.62 5.26 1a05B1 TRP 78 HB2 -0.04 -0.03 0.12 -0.04 3.23 3.24 1a05B1 TRP 78 HB3 -0.18 0.06 0.15 -0.04 3.23 3.22 1a05B1 TRP 78 HD1 -0.36 0.10 -0.06 -0.04 7.22 6.85 1a05B1 TRP 78 HE1 -0.03 0.13 -0.02 -0.04 10.20 10.23 1a05B1 TRP 78 HE3 -0.02 0.16 -0.01 -0.04 7.59 7.68 1a05B1 TRP 78 HZ2 -0.01 0.13 -0.12 -0.04 7.44 7.41 1a05B1 TRP 78 HZ3 -0.01 0.13 -0.24 -0.04 7.13 6.97 1a05B1 TRP 78 HH2 -0.00 0.02 0.00 -0.04 7.19 7.17 1a05B1 ASP 79 H 0.06 0.47 -0.31 -0.55 8.40 8.07 1a05B1 ASP 79 HA 0.12 0.06 0.43 -0.75 4.63 4.49 1a05B1 ASP 79 HB2 0.01 0.10 0.10 -0.04 2.71 2.88 1a05B1 ASP 79 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 1a05B1 ALA 80 H 0.09 0.10 -0.25 -0.55 8.40 7.79 1a05B1 ALA 80 HA -0.00 0.09 0.41 -0.75 4.34 4.09 1a05B1 ALA 80 HB3 -0.07 0.00 0.04 -0.04 1.41 1.34 1a05B1 TYR 81 H 0.32 0.18 -0.73 -0.55 8.29 7.52 1a05B1 TYR 81 HA 0.05 0.13 0.54 -0.75 4.56 4.53 1a05B1 TYR 81 HB2 0.15 0.26 0.04 -0.04 3.06 3.47 1a05B1 TYR 81 HB3 0.07 0.00 -0.17 -0.04 2.98 2.84 1a05B1 TYR 81 HD2 0.15 -0.05 -0.04 -0.04 7.15 7.17 1a05B1 TYR 81 HE2 0.18 0.03 -0.06 -0.04 6.85 6.96 1a05B1 PRO 82 HA 0.04 0.16 0.46 -0.51 4.44 4.59 1a05B1 PRO 82 HB2 0.06 -0.11 0.05 -0.04 2.28 2.24 1a05B1 PRO 82 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1a05B1 PRO 82 HG2 0.03 0.05 0.08 -0.04 2.03 2.14 1a05B1 PRO 82 HG3 0.00 0.10 0.08 -0.04 2.03 2.18 1a05B1 PRO 82 HD2 0.17 0.05 0.17 -0.04 3.68 4.02 1a05B1 PRO 82 HD3 -0.04 0.24 0.23 -0.04 3.65 4.04 1a05B1 PRO 83 HA 0.02 0.06 0.38 -0.51 4.44 4.39 1a05B1 PRO 83 HB2 -0.02 0.00 0.07 -0.04 2.28 2.29 1a05B1 PRO 83 HB3 -0.03 0.03 0.08 -0.04 2.02 2.07 1a05B1 PRO 83 HG2 -0.01 0.05 0.09 -0.04 2.03 2.11 1a05B1 PRO 83 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 1a05B1 PRO 83 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1a05B1 PRO 83 HD3 0.02 0.22 0.24 -0.04 3.65 4.09 1a05B1 ALA 84 H 0.01 0.11 -0.29 -0.55 8.40 7.68 1a05B1 ALA 84 HA -0.02 0.11 0.45 -0.75 4.34 4.12 1a05B1 ALA 84 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1a05B1 LYS 85 H 0.05 0.59 -0.30 -0.55 8.42 8.21 1a05B1 LYS 85 HA -0.01 0.17 0.85 -0.75 4.32 4.57 1a05B1 LYS 85 HB2 0.17 0.09 0.00 -0.04 1.87 2.09 1a05B1 LYS 85 HB3 0.08 -0.09 0.00 -0.04 1.79 1.75 1a05B1 LYS 85 HG2 0.03 0.01 -0.06 -0.04 1.46 1.40 1a05B1 LYS 85 HG3 0.06 -0.07 -0.16 -0.04 1.46 1.24 1a05B1 LYS 85 HD2 0.17 -0.04 -0.01 -0.04 1.69 1.77 1a05B1 LYS 85 HD3 0.17 -0.01 -0.08 -0.04 1.68 1.72 1a05B1 LYS 85 HE2 0.05 0.06 0.09 -0.04 2.99 3.15 1a05B1 LYS 85 HE3 0.05 -0.08 -0.00 -0.04 2.99 2.92 1a05B1 ARG 86 H 0.01 0.29 -0.23 -0.55 8.46 7.98 1a05B1 ARG 86 HA 0.01 0.13 0.32 -0.75 4.34 4.05 1a05B1 ARG 86 HB2 -0.01 -0.08 0.01 -0.04 1.90 1.78 1a05B1 ARG 86 HB3 0.03 -0.08 0.05 -0.04 1.80 1.76 1a05B1 ARG 86 HG2 0.03 0.13 0.05 -0.04 1.67 1.84 1a05B1 ARG 86 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 1a05B1 ARG 86 HD2 0.14 -0.05 -0.16 -0.04 3.22 3.11 1a05B1 ARG 86 HD3 0.10 0.20 -0.45 -0.04 3.22 3.02 1a05B1 PRO 87 HA -0.28 0.04 0.40 -0.51 4.44 4.09 1a05B1 PRO 87 HB2 -0.12 0.06 0.08 -0.04 2.28 2.26 1a05B1 PRO 87 HB3 -0.37 -0.27 0.23 -0.04 2.02 1.57 1a05B1 PRO 87 HG2 -0.06 0.01 0.13 -0.04 2.03 2.07 1a05B1 PRO 87 HG3 -0.76 0.06 0.09 -0.04 2.03 1.37 1a05B1 PRO 87 HD2 0.04 0.13 0.19 -0.04 3.68 4.00 1a05B1 PRO 87 HD3 -0.04 0.31 0.22 -0.04 3.65 4.10 1a05B1 GLU 88 H -0.06 0.17 -0.31 -0.55 8.60 7.85 1a05B1 GLU 88 HA -0.06 0.03 0.40 -0.75 4.29 3.90 1a05B1 GLU 88 HB2 -0.04 0.08 -0.02 -0.04 2.09 2.07 1a05B1 GLU 88 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 1a05B1 GLU 88 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.19 1a05B1 GLU 88 HG3 -0.04 0.10 -0.06 -0.04 2.34 2.30 1a05B1 GLN 89 H -0.07 0.64 -0.34 -0.55 8.47 8.15 1a05B1 GLN 89 HA -0.04 0.07 0.46 -0.75 4.36 4.10 1a05B1 GLN 89 HB2 -0.06 0.10 -0.07 -0.04 2.15 2.08 1a05B1 GLN 89 HB3 -0.03 0.02 -0.02 -0.04 2.02 1.95 1a05B1 GLN 89 HG2 -0.04 -0.08 -0.06 -0.04 2.40 2.18 1a05B1 GLN 89 HG3 -0.03 0.14 -0.15 -0.04 2.39 2.31 1a05B1 GLN 89 HE21 -0.10 -0.00 -0.07 -0.04 6.97 6.76 1a05B1 GLN 89 HE22 -0.06 -0.04 -0.06 -0.04 7.69 7.49 1a05B1 GLY 90 H -0.10 0.27 -0.25 -0.55 8.43 7.80 1a05B1 GLY 90 HA2 -0.09 0.09 0.20 -0.51 4.01 3.69 1a05B1 GLY 90 HA3 -0.13 0.05 0.17 -0.51 4.01 3.59 1a05B1 LEU 91 H -0.08 0.13 -0.31 -0.55 8.37 7.58 1a05B1 LEU 91 HA -0.08 0.07 0.36 -0.75 4.35 3.95 1a05B1 LEU 91 HB2 -0.05 -0.08 0.02 -0.04 1.64 1.48 1a05B1 LEU 91 HB3 -0.03 0.13 0.12 -0.04 1.64 1.82 1a05B1 LEU 91 HG 0.01 0.06 -0.30 -0.04 1.64 1.37 1a05B1 LEU 91 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 1a05B1 LEU 91 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1a05B1 LEU 92 H 0.01 0.45 -0.10 -0.55 8.37 8.18 1a05B1 LEU 92 HA 0.19 0.05 0.39 -0.75 4.35 4.22 1a05B1 LEU 92 HB2 0.05 0.07 0.12 -0.04 1.64 1.84 1a05B1 LEU 92 HB3 0.20 0.02 -0.02 -0.04 1.64 1.81 1a05B1 LEU 92 HG 0.01 0.09 0.07 -0.04 1.64 1.77 1a05B1 LEU 92 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.68 1a05B1 LEU 92 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 1a05B1 ARG 93 H 0.02 0.60 -0.25 -0.55 8.46 8.28 1a05B1 ARG 93 HA 0.05 0.04 0.43 -0.75 4.34 4.10 1a05B1 ARG 93 HB2 -0.03 0.07 0.08 -0.04 1.90 1.99 1a05B1 ARG 93 HB3 -0.02 -0.02 -0.00 -0.04 1.80 1.71 1a05B1 ARG 93 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1a05B1 ARG 93 HG3 0.05 -0.04 -0.01 -0.04 1.67 1.64 1a05B1 ARG 93 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1a05B1 ARG 93 HD3 -0.02 0.03 -0.26 -0.04 3.22 2.93 1a05B1 LEU 94 H -0.05 0.34 -0.44 -0.55 8.37 7.68 1a05B1 LEU 94 HA -0.08 0.06 0.45 -0.75 4.35 4.03 1a05B1 LEU 94 HB2 -0.10 0.14 0.17 -0.04 1.64 1.80 1a05B1 LEU 94 HB3 -0.10 -0.01 -0.11 -0.04 1.64 1.38 1a05B1 LEU 94 HG -0.24 0.04 -0.04 -0.04 1.64 1.36 1a05B1 LEU 94 HD13 -0.43 -0.03 -0.13 -0.04 0.93 0.30 1a05B1 LEU 94 HD23 -0.22 0.00 -0.08 -0.04 0.89 0.55 1a05B1 ARG 95 H -0.01 0.48 -0.06 -0.55 8.46 8.33 1a05B1 ARG 95 HA -0.04 0.03 0.27 -0.75 4.34 3.84 1a05B1 ARG 95 HB2 0.10 0.10 0.08 -0.04 1.90 2.14 1a05B1 ARG 95 HB3 0.02 0.04 -0.10 -0.04 1.80 1.72 1a05B1 ARG 95 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.55 1a05B1 ARG 95 HG3 0.01 0.21 0.04 -0.04 1.67 1.89 1a05B1 ARG 95 HD2 0.12 -0.06 -0.10 -0.04 3.22 3.14 1a05B1 ARG 95 HD3 0.08 0.06 -0.06 -0.04 3.22 3.26 1a05B1 LYS 96 H -0.05 0.51 -0.27 -0.55 8.42 8.06 1a05B1 LYS 96 HA -0.27 0.01 0.49 -0.75 4.32 3.79 1a05B1 LYS 96 HB2 -0.61 0.05 0.07 -0.04 1.87 1.33 1a05B1 LYS 96 HB3 -0.12 0.02 0.06 -0.04 1.79 1.71 1a05B1 LYS 96 HG2 -0.29 -0.03 -0.04 -0.04 1.46 1.07 1a05B1 LYS 96 HG3 -0.21 0.00 -0.14 -0.04 1.46 1.07 1a05B1 LYS 96 HD2 -0.42 -0.07 0.09 -0.04 1.69 1.25 1a05B1 LYS 96 HD3 -1.45 0.05 0.06 -0.04 1.68 0.30 1a05B1 LYS 96 HE2 -0.27 0.00 0.03 -0.04 2.99 2.71 1a05B1 LYS 96 HE3 -0.18 -0.04 0.01 -0.04 2.99 2.74 1a05B1 GLY 97 H -0.06 0.53 -0.23 -0.55 8.43 8.12 1a05B1 GLY 97 HA2 -0.04 -0.02 0.42 -0.51 4.01 3.85 1a05B1 GLY 97 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 1a05B1 LEU 98 H -0.04 0.56 -0.27 -0.55 8.37 8.07 1a05B1 LEU 98 HA -0.01 0.17 0.58 -0.75 4.35 4.33 1a05B1 LEU 98 HB2 -0.03 0.13 -0.05 -0.04 1.64 1.65 1a05B1 LEU 98 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.47 1a05B1 LEU 98 HG 0.00 0.10 -0.14 -0.04 1.64 1.56 1a05B1 LEU 98 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.58 1a05B1 LEU 98 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 1a05B1 ASP 99 H -0.05 0.25 -0.78 -0.55 8.40 7.27 1a05B1 ASP 99 HA -0.03 0.02 0.27 -0.75 4.63 4.13 1a05B1 ASP 99 HB2 -0.01 0.09 -0.07 -0.04 2.71 2.68 1a05B1 ASP 99 HB3 0.04 0.06 0.10 -0.04 2.70 2.85 1a05B1 LEU 100 H -0.04 0.66 -0.18 -0.55 8.37 8.27 1a05B1 LEU 100 HA -0.11 0.11 0.12 -0.75 4.35 3.72 1a05B1 LEU 100 HB2 -0.06 -0.09 0.02 -0.04 1.64 1.46 1a05B1 LEU 100 HB3 -0.12 0.00 -0.39 -0.04 1.64 1.09 1a05B1 LEU 100 HG -0.05 0.01 -0.32 -0.04 1.64 1.24 1a05B1 LEU 100 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.61 1a05B1 LEU 100 HD23 -0.07 0.05 -0.40 -0.04 0.89 0.43 1a05B1 TYR 101 H -0.01 0.40 0.11 -0.55 8.29 8.24 1a05B1 TYR 101 HA -0.01 -0.12 0.49 -0.75 4.56 4.17 1a05B1 TYR 101 HB2 0.02 -0.19 0.13 -0.04 3.06 2.97 1a05B1 TYR 101 HB3 -0.01 0.05 0.04 -0.04 2.98 3.02 1a05B1 TYR 101 HD2 -0.01 0.05 -0.06 -0.04 7.15 7.09 1a05B1 TYR 101 HE2 0.00 0.03 -0.12 -0.04 6.85 6.71 1a05B1 ALA 102 H -0.52 0.71 0.04 -0.55 8.40 8.09 1a05B1 ALA 102 HA -0.02 0.11 0.94 -0.75 4.34 4.62 1a05B1 ALA 102 HB3 -0.26 0.01 0.05 -0.04 1.41 1.17 1a05B1 ASN 103 H -0.02 0.60 0.27 -0.55 8.53 8.83 1a05B1 ASN 103 HA -0.09 0.24 0.96 -0.75 4.76 5.11 1a05B1 ASN 103 HB2 -0.03 -0.03 -0.02 -0.04 2.88 2.75 1a05B1 ASN 103 HB3 -0.02 -0.06 0.16 -0.04 2.79 2.82 1a05B1 ASN 103 HD21 -0.04 -0.02 -0.16 -0.04 7.03 6.76 1a05B1 ASN 103 HD22 -0.07 0.03 -0.09 -0.04 7.74 7.56 1a05B1 LEU 104 H -0.09 0.85 0.45 -0.55 8.37 9.03 1a05B1 LEU 104 HA -0.04 0.24 1.04 -0.75 4.35 4.84 1a05B1 LEU 104 HB2 -0.08 -0.06 0.23 -0.04 1.64 1.69 1a05B1 LEU 104 HB3 -0.04 0.01 0.00 -0.04 1.64 1.57 1a05B1 LEU 104 HG -0.15 0.06 -0.17 -0.04 1.64 1.34 1a05B1 LEU 104 HD13 -0.27 -0.00 -0.05 -0.04 0.93 0.56 1a05B1 LEU 104 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.62 1a05B1 ARG 105 H -0.01 0.58 0.18 -0.55 8.46 8.66 1a05B1 ARG 105 HA 0.01 0.35 1.00 -0.75 4.34 4.95 1a05B1 ARG 105 HB2 -0.01 -0.10 0.13 -0.04 1.90 1.88 1a05B1 ARG 105 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 1a05B1 ARG 105 HG2 -0.01 0.13 -0.06 -0.04 1.67 1.69 1a05B1 ARG 105 HG3 -0.02 -0.12 -0.54 -0.04 1.67 0.96 1a05B1 ARG 105 HD2 -0.01 -0.06 -0.13 -0.04 3.22 2.97 1a05B1 ARG 105 HD3 -0.01 0.03 -0.11 -0.04 3.22 3.09 1a05B1 PRO 106 HA 0.02 0.17 0.79 -0.51 4.44 4.90 1a05B1 PRO 106 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 1a05B1 PRO 106 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 1a05B1 PRO 106 HG2 0.06 0.05 0.15 -0.04 2.03 2.24 1a05B1 PRO 106 HG3 0.06 0.00 0.00 -0.04 2.03 2.06 1a05B1 PRO 106 HD2 0.04 0.34 0.16 -0.04 3.68 4.17 1a05B1 PRO 106 HD3 0.04 0.03 -0.13 -0.04 3.65 3.54 1a05B1 ALA 107 H 0.01 0.95 0.31 -0.55 8.40 9.13 1a05B1 ALA 107 HA 0.04 0.14 0.84 -0.75 4.34 4.60 1a05B1 ALA 107 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.36 1a05B1 GLN 108 H 0.05 0.29 0.04 -0.55 8.47 8.31 1a05B1 GLN 108 HA 0.00 0.35 0.75 -0.75 4.36 4.71 1a05B1 GLN 108 HB2 -0.03 -0.02 -0.09 -0.04 2.15 1.97 1a05B1 GLN 108 HB3 -0.05 -0.05 -0.07 -0.04 2.02 1.81 1a05B1 GLN 108 HG2 -0.15 -0.08 -0.05 -0.04 2.40 2.09 1a05B1 GLN 108 HG3 -0.17 0.04 -0.21 -0.04 2.39 2.01 1a05B1 GLN 108 HE21 -0.02 0.10 0.01 -0.04 6.97 7.02 1a05B1 GLN 108 HE22 -0.04 -0.16 0.09 -0.04 7.69 7.54 1a05B1 ILE 109 H -0.00 0.37 0.14 -0.55 8.25 8.21 1a05B1 ILE 109 HA 0.15 0.09 0.88 -0.75 4.18 4.55 1a05B1 ILE 109 HB 0.05 -0.02 -0.02 -0.04 1.89 1.87 1a05B1 ILE 109 HG12 0.08 -0.01 -0.28 -0.04 1.49 1.23 1a05B1 ILE 109 HG13 0.09 0.04 0.07 -0.04 1.21 1.37 1a05B1 ILE 109 HG23 0.02 0.02 -0.02 -0.04 0.93 0.92 1a05B1 ILE 109 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1a05B1 PHE 110 H 0.43 0.12 0.09 -0.55 8.34 8.43 1a05B1 PHE 110 HA 0.01 0.21 0.66 -0.75 4.62 4.75 1a05B1 PHE 110 HB2 0.01 -0.03 0.13 -0.04 3.15 3.22 1a05B1 PHE 110 HB3 0.01 -0.06 0.02 -0.04 3.06 2.99 1a05B1 PHE 110 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.22 1a05B1 PHE 110 HE2 0.02 0.05 -0.08 -0.04 7.38 7.33 1a05B1 PHE 110 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1a05B1 PRO 111 HA 0.04 0.12 0.37 -0.51 4.44 4.46 1a05B1 PRO 111 HB2 0.05 -0.02 0.07 -0.04 2.28 2.34 1a05B1 PRO 111 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 1a05B1 PRO 111 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1a05B1 PRO 111 HG3 -0.01 0.13 0.14 -0.04 2.03 2.25 1a05B1 PRO 111 HD2 0.07 0.05 0.21 -0.04 3.68 3.97 1a05B1 PRO 111 HD3 -0.09 0.27 0.33 -0.04 3.65 4.12 1a05B1 GLN 112 H 0.12 0.10 -0.24 -0.55 8.47 7.90 1a05B1 GLN 112 HA 0.04 0.16 0.71 -0.75 4.36 4.53 1a05B1 GLN 112 HB2 0.03 0.06 0.12 -0.04 2.15 2.32 1a05B1 GLN 112 HB3 0.05 0.01 0.03 -0.04 2.02 2.06 1a05B1 GLN 112 HG2 0.07 -0.00 -0.12 -0.04 2.40 2.30 1a05B1 GLN 112 HG3 0.04 0.10 -0.10 -0.04 2.39 2.39 1a05B1 GLN 112 HE21 0.10 0.01 -0.01 -0.04 6.97 7.03 1a05B1 GLN 112 HE22 0.06 0.06 -0.17 -0.04 7.69 7.60 1a05B1 LEU 113 H 0.10 0.56 -0.27 -0.55 8.37 8.22 1a05B1 LEU 113 HA 0.03 0.20 0.86 -0.75 4.35 4.68 1a05B1 LEU 113 HB2 0.10 0.03 0.14 -0.04 1.64 1.87 1a05B1 LEU 113 HB3 0.03 -0.04 0.20 -0.04 1.64 1.79 1a05B1 LEU 113 HG 0.03 -0.10 -0.17 -0.04 1.64 1.35 1a05B1 LEU 113 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.71 1a05B1 LEU 113 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.84 1a05B1 LEU 114 H 0.05 0.23 -0.26 -0.55 8.37 7.84 1a05B1 LEU 114 HA 0.04 0.13 0.37 -0.75 4.35 4.14 1a05B1 LEU 114 HB2 0.04 0.15 0.08 -0.04 1.64 1.87 1a05B1 LEU 114 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 1a05B1 LEU 114 HG 0.03 0.05 -0.04 -0.04 1.64 1.63 1a05B1 LEU 114 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1a05B1 LEU 114 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 1a05B1 ASP 115 H 0.02 0.10 -0.26 -0.55 8.40 7.72 1a05B1 ASP 115 HA 0.02 0.09 0.39 -0.75 4.63 4.38 1a05B1 ASP 115 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 1a05B1 ASP 115 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1a05B1 ALA 116 H 0.02 0.26 -0.40 -0.55 8.40 7.74 1a05B1 ALA 116 HA 0.01 0.04 0.47 -0.75 4.34 4.11 1a05B1 ALA 116 HB3 0.02 0.03 -0.01 -0.04 1.41 1.40 1a05B1 SER 117 H 0.03 0.25 -0.30 -0.55 8.46 7.89 1a05B1 SER 117 HA 0.02 0.04 0.17 -0.75 4.49 3.96 1a05B1 SER 117 HB2 0.03 0.07 0.03 -0.04 3.95 4.04 1a05B1 SER 117 HB3 0.02 0.09 0.10 -0.04 3.93 4.10 1a05B1 PRO 118 HA 0.01 0.14 0.64 -0.51 4.44 4.72 1a05B1 PRO 118 HB2 0.01 -0.08 0.03 -0.04 2.28 2.20 1a05B1 PRO 118 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1a05B1 PRO 118 HG2 0.02 -0.06 0.01 -0.04 2.03 1.96 1a05B1 PRO 118 HG3 0.02 0.01 -0.06 -0.04 2.03 1.95 1a05B1 PRO 118 HD2 0.02 0.15 0.21 -0.04 3.68 4.03 1a05B1 PRO 118 HD3 0.02 0.26 0.22 -0.04 3.65 4.11 1a05B1 LEU 119 H 0.02 0.14 -0.10 -0.55 8.37 7.88 1a05B1 LEU 119 HA 0.01 0.08 0.58 -0.75 4.35 4.26 1a05B1 LEU 119 HB2 0.02 -0.01 -0.07 -0.04 1.64 1.54 1a05B1 LEU 119 HB3 0.02 -0.03 0.10 -0.04 1.64 1.69 1a05B1 LEU 119 HG 0.02 0.04 0.06 -0.04 1.64 1.72 1a05B1 LEU 119 HD13 0.03 0.04 0.00 -0.04 0.93 0.96 1a05B1 LEU 119 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 1a05B1 ARG 120 H 0.01 0.11 0.14 -0.55 8.46 8.17 1a05B1 ARG 120 HA 0.01 0.18 0.47 -0.75 4.34 4.25 1a05B1 ARG 120 HB2 0.01 -0.05 0.18 -0.04 1.90 2.00 1a05B1 ARG 120 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1a05B1 ARG 120 HG2 0.01 0.08 0.06 -0.04 1.67 1.77 1a05B1 ARG 120 HG3 0.01 0.01 0.12 -0.04 1.67 1.77 1a05B1 ARG 120 HD2 0.01 0.01 0.04 -0.04 3.22 3.23 1a05B1 ARG 120 HD3 0.01 0.00 0.04 -0.04 3.22 3.22 1a05B1 PRO 121 HA 0.01 0.11 0.32 -0.51 4.44 4.37 1a05B1 PRO 121 HB2 0.01 -0.06 0.06 -0.04 2.28 2.25 1a05B1 PRO 121 HB3 0.01 0.05 0.05 -0.04 2.02 2.10 1a05B1 PRO 121 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 1a05B1 PRO 121 HG3 0.01 0.18 0.10 -0.04 2.03 2.28 1a05B1 PRO 121 HD2 0.01 0.00 0.19 -0.04 3.68 3.84 1a05B1 PRO 121 HD3 0.01 0.33 0.28 -0.04 3.65 4.23 1a05B1 GLU 122 H 0.01 0.06 -0.35 -0.55 8.60 7.77 1a05B1 GLU 122 HA 0.01 0.08 0.39 -0.75 4.29 4.02 1a05B1 GLU 122 HB2 0.00 0.03 0.04 -0.04 2.09 2.11 1a05B1 GLU 122 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1a05B1 GLU 122 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 1a05B1 GLU 122 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1a05B1 LEU 123 H 0.01 0.70 -0.05 -0.55 8.37 8.49 1a05B1 LEU 123 HA 0.01 0.08 0.58 -0.75 4.35 4.26 1a05B1 LEU 123 HB2 0.02 -0.02 0.10 -0.04 1.64 1.69 1a05B1 LEU 123 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1a05B1 LEU 123 HG 0.01 -0.10 0.09 -0.04 1.64 1.60 1a05B1 LEU 123 HD13 0.02 0.01 0.10 -0.04 0.93 1.01 1a05B1 LEU 123 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 1a05B1 VAL 124 H 0.02 0.20 -0.15 -0.55 8.24 7.75 1a05B1 VAL 124 HA 0.03 0.07 0.45 -0.75 4.13 3.92 1a05B1 VAL 124 HB 0.02 -0.06 -0.00 -0.04 2.12 2.05 1a05B1 VAL 124 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 1a05B1 VAL 124 HG23 0.03 0.03 -0.03 -0.04 0.95 0.94 1a05B1 ARG 125 H 0.01 0.40 -0.24 -0.55 8.46 8.09 1a05B1 ARG 125 HA 0.01 0.00 0.29 -0.75 4.34 3.89 1a05B1 ARG 125 HB2 0.01 0.24 0.13 -0.04 1.90 2.24 1a05B1 ARG 125 HB3 0.01 0.01 -0.01 -0.04 1.80 1.76 1a05B1 ARG 125 HG2 0.00 0.00 -0.11 -0.04 1.67 1.53 1a05B1 ARG 125 HG3 0.01 -0.02 0.06 -0.04 1.67 1.67 1a05B1 ARG 125 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1a05B1 ARG 125 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 1a05B1 ASP 126 H 0.01 0.15 -0.50 -0.55 8.40 7.51 1a05B1 ASP 126 HA 0.00 0.22 0.90 -0.75 4.63 5.00 1a05B1 ASP 126 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1a05B1 ASP 126 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.79 1a05B1 VAL 127 H 0.02 0.67 -0.11 -0.55 8.24 8.27 1a05B1 VAL 127 HA 0.03 0.01 0.35 -0.75 4.13 3.77 1a05B1 VAL 127 HB 0.03 -0.05 0.07 -0.04 2.12 2.14 1a05B1 VAL 127 HG13 0.03 0.05 -0.00 -0.04 0.97 1.00 1a05B1 VAL 127 HG23 0.05 0.02 -0.13 -0.04 0.95 0.84 1a05B1 ASP 128 H 0.03 0.24 0.11 -0.55 8.40 8.24 1a05B1 ASP 128 HA 0.01 0.09 0.72 -0.75 4.63 4.70 1a05B1 ASP 128 HB2 -0.00 0.07 -0.14 -0.04 2.71 2.59 1a05B1 ASP 128 HB3 0.01 -0.00 0.25 -0.04 2.70 2.91 1a05B1 ILE 129 H 0.02 0.66 0.20 -0.55 8.25 8.58 1a05B1 ILE 129 HA 0.04 0.46 1.05 -0.75 4.18 4.97 1a05B1 ILE 129 HB 0.01 -0.05 0.07 -0.04 1.89 1.88 1a05B1 ILE 129 HG12 0.14 0.12 -0.18 -0.04 1.49 1.52 1a05B1 ILE 129 HG13 0.07 -0.12 -0.23 -0.04 1.21 0.88 1a05B1 ILE 129 HG23 -0.03 -0.04 -0.23 -0.04 0.93 0.58 1a05B1 ILE 129 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 1a05B1 LEU 130 H 0.01 0.67 0.32 -0.55 8.37 8.82 1a05B1 LEU 130 HA 0.00 0.12 0.81 -0.75 4.35 4.53 1a05B1 LEU 130 HB2 0.01 0.06 -0.10 -0.04 1.64 1.58 1a05B1 LEU 130 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 1a05B1 LEU 130 HG -0.01 -0.05 -0.42 -0.04 1.64 1.12 1a05B1 LEU 130 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 1a05B1 LEU 130 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 1a05B1 VAL 131 H -0.01 0.61 0.07 -0.55 8.24 8.36 1a05B1 VAL 131 HA -0.03 0.19 1.02 -0.75 4.13 4.55 1a05B1 VAL 131 HB -0.02 0.09 0.19 -0.04 2.12 2.33 1a05B1 VAL 131 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 1a05B1 VAL 131 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.74 1a05B1 VAL 132 H -0.01 0.59 0.24 -0.55 8.24 8.51 1a05B1 VAL 132 HA -0.01 0.39 0.95 -0.75 4.13 4.71 1a05B1 VAL 132 HB 0.00 -0.11 0.17 -0.04 2.12 2.14 1a05B1 VAL 132 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 1a05B1 VAL 132 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1a05B1 ARG 133 H 0.00 0.72 0.21 -0.55 8.46 8.84 1a05B1 ARG 133 HA 0.06 0.22 0.98 -0.75 4.34 4.85 1a05B1 ARG 133 HB2 -0.01 -0.05 -0.10 -0.04 1.90 1.70 1a05B1 ARG 133 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 1a05B1 ARG 133 HG2 -0.02 0.09 -0.55 -0.04 1.67 1.15 1a05B1 ARG 133 HG3 -0.04 0.04 -0.12 -0.04 1.67 1.50 1a05B1 ARG 133 HD2 -0.03 -0.03 -0.38 -0.04 3.22 2.74 1a05B1 ARG 133 HD3 -0.04 0.02 -0.17 -0.04 3.22 2.99 1a05B1 GLU 134 H 0.17 0.35 0.27 -0.55 8.60 8.85 1a05B1 GLU 134 HA 0.18 0.29 0.65 -0.75 4.29 4.66 1a05B1 GLU 134 HB2 0.45 0.08 0.15 -0.04 2.09 2.73 1a05B1 GLU 134 HB3 0.34 -0.28 0.11 -0.04 1.99 2.12 1a05B1 GLU 134 HG2 0.19 0.17 0.12 -0.04 2.34 2.77 1a05B1 GLU 134 HG3 0.19 -0.07 0.01 -0.04 2.34 2.43 1a05B1 LEU 135 H 0.13 0.47 0.38 -0.55 8.37 8.81 1a05B1 LEU 135 HA 0.01 0.14 0.93 -0.75 4.35 4.67 1a05B1 LEU 135 HB2 0.01 0.06 -0.12 -0.04 1.64 1.56 1a05B1 LEU 135 HB3 0.03 0.33 0.01 -0.04 1.64 1.97 1a05B1 LEU 135 HG 0.05 -0.07 -0.01 -0.04 1.64 1.57 1a05B1 LEU 135 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1a05B1 LEU 135 HD23 -0.03 0.04 -0.10 -0.04 0.89 0.75 1a05B1 THR 136 H 0.14 -0.03 0.09 -0.55 8.28 7.94 1a05B1 THR 136 HA -0.08 0.34 0.98 -0.75 4.39 4.88 1a05B1 THR 136 HB -0.21 0.04 0.05 -0.04 4.32 4.17 1a05B1 THR 136 HG23 -0.07 0.02 -0.52 -0.04 1.22 0.61 1a05B1 GLY 137 H 0.22 -0.06 -0.13 -0.55 8.43 7.91 1a05B1 GLY 137 HA2 0.10 0.35 0.86 -0.51 4.01 4.81 1a05B1 GLY 137 HA3 0.13 -0.10 0.38 -0.51 4.01 3.91 1a05B1 ASP 138 H -0.75 0.30 0.25 -0.55 8.40 7.66 1a05B1 ASP 138 HA -0.73 0.02 0.43 -0.75 4.63 3.60 1a05B1 ASP 138 HB2 -0.15 -0.05 -0.18 -0.04 2.71 2.29 1a05B1 ASP 138 HB3 -0.12 0.16 0.20 -0.04 2.70 2.91 1a05B1 ILE 139 H -0.14 0.02 0.23 -0.55 8.25 7.82 1a05B1 ILE 139 HA -0.06 0.50 0.42 -0.75 4.18 4.29 1a05B1 ILE 139 HB -0.07 -0.13 0.10 -0.04 1.89 1.74 1a05B1 ILE 139 HG12 -0.07 0.10 -0.15 -0.04 1.49 1.33 1a05B1 ILE 139 HG13 -0.05 0.00 -0.43 -0.04 1.21 0.70 1a05B1 ILE 139 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 1a05B1 ILE 139 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 1a05B1 TYR 140 H 0.16 -0.05 -0.39 -0.55 8.29 7.47 1a05B1 TYR 140 HA -0.28 0.04 0.34 -0.75 4.56 3.90 1a05B1 TYR 140 HB2 -0.14 0.12 0.01 -0.04 3.06 3.01 1a05B1 TYR 140 HB3 -0.87 0.11 -0.16 -0.04 2.98 2.02 1a05B1 TYR 140 HD2 -0.21 -0.07 -0.06 -0.04 7.15 6.77 1a05B1 TYR 140 HE2 -0.07 -0.04 -0.08 -0.04 6.85 6.62 1a05B1 PHE 141 H 0.12 0.31 -0.33 -0.55 8.34 7.89 1a05B1 PHE 141 HA 0.00 0.21 0.80 -0.75 4.62 4.88 1a05B1 PHE 141 HB2 0.00 0.01 -0.01 -0.04 3.15 3.11 1a05B1 PHE 141 HB3 0.01 -0.04 0.13 -0.04 3.06 3.12 1a05B1 PHE 141 HD2 0.03 0.00 -0.24 -0.04 7.28 7.03 1a05B1 PHE 141 HE2 0.04 0.10 -0.07 -0.04 7.38 7.41 1a05B1 PHE 141 HZ 0.06 -0.01 0.01 -0.04 7.32 7.33 1a05B1 GLY 142 H 0.00 0.11 -0.25 -0.55 8.43 7.75 1a05B1 GLY 142 HA2 0.02 -0.06 0.41 -0.51 4.01 3.88 1a05B1 GLY 142 HA3 -0.01 0.38 0.33 -0.51 4.01 4.19 1a05B1 GLN 143 H 0.03 0.16 0.17 -0.55 8.47 8.28 1a05B1 GLN 143 HA 0.03 0.09 0.68 -0.75 4.36 4.40 1a05B1 GLN 143 HB2 0.03 0.06 0.01 -0.04 2.15 2.21 1a05B1 GLN 143 HB3 0.03 -0.01 -0.05 -0.04 2.02 1.95 1a05B1 GLN 143 HG2 0.03 -0.00 -0.02 -0.04 2.40 2.37 1a05B1 GLN 143 HG3 0.04 -0.09 0.07 -0.04 2.39 2.37 1a05B1 GLN 143 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 1a05B1 GLN 143 HE22 0.02 -0.05 0.02 -0.04 7.69 7.64 1a05B1 PRO 144 HA 0.07 0.08 0.36 -0.51 4.44 4.44 1a05B1 PRO 144 HB2 0.28 0.06 -0.05 -0.04 2.28 2.53 1a05B1 PRO 144 HB3 0.10 0.03 0.06 -0.04 2.02 2.17 1a05B1 PRO 144 HG2 0.17 -0.00 -0.11 -0.04 2.03 2.04 1a05B1 PRO 144 HG3 0.06 0.03 -0.00 -0.04 2.03 2.08 1a05B1 PRO 144 HD2 0.06 0.07 0.32 -0.04 3.68 4.09 1a05B1 PRO 144 HD3 0.05 0.09 0.11 -0.04 3.65 3.86 1a05B1 ARG 145 H 0.04 0.33 0.20 -0.55 8.46 8.48 1a05B1 ARG 145 HA -0.24 0.12 0.44 -0.75 4.34 3.91 1a05B1 ARG 145 HB2 -0.19 0.03 0.20 -0.04 1.90 1.90 1a05B1 ARG 145 HB3 -0.08 0.17 -0.16 -0.04 1.80 1.69 1a05B1 ARG 145 HG2 -0.06 -0.13 0.01 -0.04 1.67 1.45 1a05B1 ARG 145 HG3 -0.14 -0.02 -0.24 -0.04 1.67 1.22 1a05B1 ARG 145 HD2 -0.05 0.21 -0.11 -0.04 3.22 3.23 1a05B1 ARG 145 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.01 1a05B1 GLY 146 H -0.76 0.66 0.38 -0.55 8.43 8.17 1a05B1 GLY 146 HA2 -0.33 0.02 0.32 -0.51 4.01 3.51 1a05B1 GLY 146 HA3 -0.47 0.18 0.92 -0.51 4.01 4.14 1a05B1 LEU 147 H -0.14 0.27 0.21 -0.55 8.37 8.16 1a05B1 LEU 147 HA -0.00 0.31 1.04 -0.75 4.35 4.95 1a05B1 LEU 147 HB2 -0.07 -0.07 0.05 -0.04 1.64 1.51 1a05B1 LEU 147 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 1a05B1 LEU 147 HG 0.00 0.03 -0.04 -0.04 1.64 1.59 1a05B1 LEU 147 HD13 -0.08 0.02 0.05 -0.04 0.93 0.89 1a05B1 LEU 147 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1a05B1 GLU 148 H 0.21 0.69 0.35 -0.55 8.60 9.31 1a05B1 GLU 148 HA 0.09 0.18 0.80 -0.75 4.29 4.61 1a05B1 GLU 148 HB2 0.08 -0.02 0.10 -0.04 2.09 2.21 1a05B1 GLU 148 HB3 0.25 0.02 -0.16 -0.04 1.99 2.06 1a05B1 GLU 148 HG2 0.22 0.07 -0.05 -0.04 2.34 2.54 1a05B1 GLU 148 HG3 0.04 -0.02 -0.33 -0.04 2.34 1.99 1a05B1 VAL 149 H 0.04 0.24 0.12 -0.55 8.24 8.09 1a05B1 VAL 149 HA 0.03 0.32 0.76 -0.75 4.13 4.49 1a05B1 VAL 149 HB 0.02 -0.01 0.07 -0.04 2.12 2.15 1a05B1 VAL 149 HG13 0.01 -0.03 -0.39 -0.04 0.97 0.52 1a05B1 VAL 149 HG23 0.02 0.01 -0.24 -0.04 0.95 0.69 1a05B1 ILE 150 H 0.01 0.83 0.17 -0.55 8.25 8.71 1a05B1 ILE 150 HA -0.01 0.15 0.93 -0.75 4.18 4.50 1a05B1 ILE 150 HB -0.01 0.06 0.07 -0.04 1.89 1.97 1a05B1 ILE 150 HG12 -0.01 -0.08 -0.34 -0.04 1.49 1.02 1a05B1 ILE 150 HG13 -0.05 0.02 -0.09 -0.04 1.21 1.05 1a05B1 ILE 150 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1a05B1 ILE 150 HD13 -0.04 0.04 -0.07 -0.04 0.88 0.77 1a05B1 ASP 151 H -0.00 0.19 0.09 -0.55 8.40 8.13 1a05B1 ASP 151 HA -0.00 0.04 0.33 -0.75 4.63 4.25 1a05B1 ASP 151 HB2 -0.00 0.13 -0.14 -0.04 2.71 2.65 1a05B1 ASP 151 HB3 -0.00 0.03 0.20 -0.04 2.70 2.89 1a05B1 GLY 152 H 0.00 0.05 -0.32 -0.55 8.43 7.61 1a05B1 GLY 152 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 1a05B1 GLY 152 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 1a05B1 LYS 153 H 0.00 0.50 -0.53 -0.55 8.42 7.85 1a05B1 LYS 153 HA 0.01 0.16 1.02 -0.75 4.32 4.76 1a05B1 LYS 153 HB2 0.00 0.06 0.06 -0.04 1.87 1.96 1a05B1 LYS 153 HB3 0.01 0.02 -0.00 -0.04 1.79 1.77 1a05B1 LYS 153 HG2 0.00 0.14 -0.19 -0.04 1.46 1.37 1a05B1 LYS 153 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1a05B1 LYS 153 HD2 0.00 -0.03 0.03 -0.04 1.69 1.64 1a05B1 LYS 153 HD3 0.00 0.11 -0.04 -0.04 1.68 1.71 1a05B1 LYS 153 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1a05B1 LYS 153 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1a05B1 ARG 154 H 0.01 0.14 0.15 -0.55 8.46 8.21 1a05B1 ARG 154 HA 0.03 0.21 0.65 -0.75 4.34 4.48 1a05B1 ARG 154 HB2 0.01 -0.03 0.15 -0.04 1.90 2.00 1a05B1 ARG 154 HB3 0.02 0.01 -0.05 -0.04 1.80 1.74 1a05B1 ARG 154 HG2 0.02 0.03 -0.04 -0.04 1.67 1.63 1a05B1 ARG 154 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.60 1a05B1 ARG 154 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 1a05B1 ARG 154 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1a05B1 ARG 155 H 0.07 0.81 0.40 -0.55 8.46 9.19 1a05B1 ARG 155 HA 0.06 0.14 0.90 -0.75 4.34 4.69 1a05B1 ARG 155 HB2 0.03 0.05 -0.12 -0.04 1.90 1.82 1a05B1 ARG 155 HB3 0.07 -0.09 0.01 -0.04 1.80 1.76 1a05B1 ARG 155 HG2 0.15 0.03 -0.35 -0.04 1.67 1.46 1a05B1 ARG 155 HG3 0.04 0.03 -0.02 -0.04 1.67 1.68 1a05B1 ARG 155 HD2 -0.05 -0.00 -0.09 -0.04 3.22 3.03 1a05B1 ARG 155 HD3 -0.15 -0.05 -0.15 -0.04 3.22 2.82 1a05B1 GLY 156 H 0.09 0.21 0.18 -0.55 8.43 8.36 1a05B1 GLY 156 HA2 0.04 0.28 1.13 -0.51 4.01 4.96 1a05B1 GLY 156 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 1a05B1 PHE 157 H -0.34 0.68 0.35 -0.55 8.34 8.48 1a05B1 PHE 157 HA -0.02 0.12 0.79 -0.75 4.62 4.75 1a05B1 PHE 157 HB2 -0.02 0.04 -0.04 -0.04 3.15 3.09 1a05B1 PHE 157 HB3 -0.01 0.04 -0.22 -0.04 3.06 2.83 1a05B1 PHE 157 HD2 -0.01 0.02 -0.47 -0.04 7.28 6.77 1a05B1 PHE 157 HE2 -0.01 -0.03 -0.34 -0.04 7.38 6.96 1a05B1 PHE 157 HZ -0.01 0.03 -0.28 -0.04 7.32 7.02 1a05B1 ASN 158 H 0.09 0.31 0.23 -0.55 8.53 8.62 1a05B1 ASN 158 HA -0.06 0.17 0.70 -0.75 4.76 4.81 1a05B1 ASN 158 HB2 -0.04 -0.10 -0.03 -0.04 2.88 2.67 1a05B1 ASN 158 HB3 -0.06 0.07 -0.03 -0.04 2.79 2.73 1a05B1 ASN 158 HD21 -0.16 -0.04 0.04 -0.04 7.03 6.84 1a05B1 ASN 158 HD22 -0.12 0.13 0.12 -0.04 7.74 7.82 1a05B1 THR 159 H -0.01 0.38 -0.00 -0.55 8.28 8.10 1a05B1 THR 159 HA 0.02 0.14 1.08 -0.75 4.39 4.88 1a05B1 THR 159 HB 0.02 -0.10 -0.40 -0.04 4.32 3.80 1a05B1 THR 159 HG23 0.01 0.00 -0.23 -0.04 1.22 0.97 1a05B1 MET 160 H -0.02 0.21 0.15 -0.55 8.47 8.26 1a05B1 MET 160 HA -0.09 -0.03 0.64 -0.75 4.52 4.29 1a05B1 MET 160 HB2 -0.06 0.05 0.10 -0.04 2.15 2.20 1a05B1 MET 160 HB3 -0.03 0.05 0.16 -0.04 2.03 2.17 1a05B1 MET 160 HG2 -0.07 0.02 -0.25 -0.04 2.63 2.28 1a05B1 MET 160 HG3 -0.15 -0.17 0.07 -0.04 2.56 2.27 1a05B1 MET 160 HE3 -0.24 0.00 0.03 -0.04 2.10 1.85 1a05B1 VAL 161 H -0.21 0.08 -0.01 -0.55 8.24 7.56 1a05B1 VAL 161 HA -0.02 0.06 0.58 -0.75 4.13 4.00 1a05B1 VAL 161 HB -0.01 0.18 -0.31 -0.04 2.12 1.94 1a05B1 VAL 161 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 1a05B1 VAL 161 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 1a05B1 TYR 162 H 0.11 0.34 0.18 -0.55 8.29 8.38 1a05B1 TYR 162 HA 0.07 0.10 0.67 -0.75 4.56 4.64 1a05B1 TYR 162 HB2 0.14 -0.04 0.01 -0.04 3.06 3.13 1a05B1 TYR 162 HB3 0.14 0.10 -0.02 -0.04 2.98 3.16 1a05B1 TYR 162 HD2 0.13 -0.01 0.02 -0.04 7.15 7.26 1a05B1 TYR 162 HE2 0.01 -0.03 0.04 -0.04 6.85 6.82 1a05B1 ASP 163 H 0.20 0.12 0.20 -0.55 8.40 8.37 1a05B1 ASP 163 HA 0.08 0.28 0.90 -0.75 4.63 5.13 1a05B1 ASP 163 HB2 0.03 0.02 0.19 -0.04 2.71 2.92 1a05B1 ASP 163 HB3 0.05 0.13 0.07 -0.04 2.70 2.90 1a05B1 GLU 164 H 0.01 0.26 0.15 -0.55 8.60 8.48 1a05B1 GLU 164 HA -0.05 0.07 0.38 -0.75 4.29 3.93 1a05B1 GLU 164 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 1a05B1 GLU 164 HB3 -0.01 0.05 0.12 -0.04 1.99 2.10 1a05B1 GLU 164 HG2 -0.00 -0.07 0.13 -0.04 2.34 2.36 1a05B1 GLU 164 HG3 -0.02 0.04 -0.08 -0.04 2.34 2.24 1a05B1 ASP 165 H -0.02 0.08 -0.21 -0.55 8.40 7.71 1a05B1 ASP 165 HA -0.05 0.18 0.54 -0.75 4.63 4.54 1a05B1 ASP 165 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 1a05B1 ASP 165 HB3 -0.05 0.11 0.02 -0.04 2.70 2.73 1a05B1 GLU 166 H -0.02 0.07 -0.12 -0.55 8.60 7.99 1a05B1 GLU 166 HA -0.10 0.15 0.42 -0.75 4.29 4.01 1a05B1 GLU 166 HB2 0.14 0.03 0.19 -0.04 2.09 2.41 1a05B1 GLU 166 HB3 0.18 -0.01 0.04 -0.04 1.99 2.16 1a05B1 GLU 166 HG2 0.04 0.13 0.04 -0.04 2.34 2.51 1a05B1 GLU 166 HG3 0.06 -0.06 0.09 -0.04 2.34 2.38 1a05B1 ILE 167 H -0.16 0.27 -0.27 -0.55 8.25 7.54 1a05B1 ILE 167 HA -0.65 0.05 0.49 -0.75 4.18 3.31 1a05B1 ILE 167 HB -0.29 0.09 0.03 -0.04 1.89 1.68 1a05B1 ILE 167 HG12 -0.50 -0.05 -0.05 -0.04 1.49 0.85 1a05B1 ILE 167 HG13 -0.21 0.01 -0.03 -0.04 1.21 0.94 1a05B1 ILE 167 HG23 -0.96 0.01 -0.08 -0.04 0.93 -0.13 1a05B1 ILE 167 HD13 0.00 -0.02 -0.27 -0.04 0.88 0.56 1a05B1 ARG 168 H -0.18 0.40 -0.17 -0.55 8.46 7.97 1a05B1 ARG 168 HA -0.24 0.04 0.32 -0.75 4.34 3.70 1a05B1 ARG 168 HB2 -0.10 0.13 0.20 -0.04 1.90 2.08 1a05B1 ARG 168 HB3 -0.06 0.03 0.19 -0.04 1.80 1.93 1a05B1 ARG 168 HG2 0.10 0.02 -0.10 -0.04 1.67 1.66 1a05B1 ARG 168 HG3 -0.14 -0.01 0.05 -0.04 1.67 1.53 1a05B1 ARG 168 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1a05B1 ARG 168 HD3 0.08 0.04 -0.02 -0.04 3.22 3.28 1a05B1 ARG 169 H -0.14 0.48 -0.17 -0.55 8.46 8.08 1a05B1 ARG 169 HA 0.10 0.10 0.43 -0.75 4.34 4.22 1a05B1 ARG 169 HB2 -0.35 0.03 0.05 -0.04 1.90 1.59 1a05B1 ARG 169 HB3 -0.19 0.02 0.10 -0.04 1.80 1.68 1a05B1 ARG 169 HG2 -0.31 0.08 0.17 -0.04 1.67 1.57 1a05B1 ARG 169 HG3 -0.68 -0.01 -0.00 -0.04 1.67 0.94 1a05B1 ARG 169 HD2 -1.34 0.04 0.01 -0.04 3.22 1.89 1a05B1 ARG 169 HD3 -0.40 -0.01 -0.01 -0.04 3.22 2.76 1a05B1 ILE 170 H -0.14 0.31 -0.18 -0.55 8.25 7.69 1a05B1 ILE 170 HA 0.19 0.09 0.39 -0.75 4.18 4.11 1a05B1 ILE 170 HB 0.10 -0.00 0.10 -0.04 1.89 2.05 1a05B1 ILE 170 HG12 0.19 -0.08 -0.09 -0.04 1.49 1.47 1a05B1 ILE 170 HG13 0.07 -0.00 -0.10 -0.04 1.21 1.14 1a05B1 ILE 170 HG23 -0.27 0.00 0.01 -0.04 0.93 0.63 1a05B1 ILE 170 HD13 0.14 0.06 -0.08 -0.04 0.88 0.95 1a05B1 ALA 171 H -0.21 0.49 -0.29 -0.55 8.40 7.85 1a05B1 ALA 171 HA -0.16 -0.01 0.36 -0.75 4.34 3.78 1a05B1 ALA 171 HB3 -0.21 0.03 0.03 -0.04 1.41 1.22 1a05B1 HIS 172 H 0.00 0.45 -0.22 -0.55 8.41 8.10 1a05B1 HIS 172 HA 0.06 0.04 0.41 -0.75 4.63 4.40 1a05B1 HIS 172 HB2 0.06 0.14 0.19 -0.04 3.26 3.62 1a05B1 HIS 172 HB3 0.12 -0.00 -0.01 -0.04 3.20 3.26 1a05B1 HIS 172 HD2 0.01 -0.06 -0.14 -0.04 6.97 6.73 1a05B1 HIS 172 HE1 0.09 0.02 0.01 -0.04 7.75 7.82 1a05B1 VAL 173 H 0.14 0.36 -0.20 -0.55 8.24 8.00 1a05B1 VAL 173 HA 0.08 0.07 0.35 -0.75 4.13 3.87 1a05B1 VAL 173 HB 0.07 0.07 0.10 -0.04 2.12 2.31 1a05B1 VAL 173 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 1a05B1 VAL 173 HG23 0.11 0.05 0.02 -0.04 0.95 1.09 1a05B1 ALA 174 H -0.02 0.43 -0.25 -0.55 8.40 8.01 1a05B1 ALA 174 HA -0.07 0.04 0.37 -0.75 4.34 3.93 1a05B1 ALA 174 HB3 -0.15 0.01 0.03 -0.04 1.41 1.25 1a05B1 PHE 175 H -0.11 0.63 -0.12 -0.55 8.34 8.19 1a05B1 PHE 175 HA -0.27 0.01 0.41 -0.75 4.62 4.02 1a05B1 PHE 175 HB2 -0.89 0.10 0.12 -0.04 3.15 2.43 1a05B1 PHE 175 HB3 -2.17 0.00 -0.08 -0.04 3.06 0.77 1a05B1 PHE 175 HD2 -0.26 0.05 -0.09 -0.04 7.28 6.94 1a05B1 PHE 175 HE2 -0.08 0.03 -0.08 -0.04 7.38 7.21 1a05B1 PHE 175 HZ -0.05 -0.03 -0.07 -0.04 7.32 7.13 1a05B1 ARG 176 H -0.03 0.59 -0.20 -0.55 8.46 8.27 1a05B1 ARG 176 HA 0.19 0.02 0.40 -0.75 4.34 4.19 1a05B1 ARG 176 HB2 0.09 0.13 0.17 -0.04 1.90 2.24 1a05B1 ARG 176 HB3 0.11 -0.03 -0.04 -0.04 1.80 1.80 1a05B1 ARG 176 HG2 0.22 -0.03 0.01 -0.04 1.67 1.82 1a05B1 ARG 176 HG3 0.39 -0.04 0.02 -0.04 1.67 2.00 1a05B1 ARG 176 HD2 0.14 -0.05 -0.05 -0.04 3.22 3.22 1a05B1 ARG 176 HD3 0.20 0.01 -0.19 -0.04 3.22 3.19 1a05B1 ALA 177 H 0.00 0.56 -0.16 -0.55 8.40 8.26 1a05B1 ALA 177 HA 0.04 0.03 0.35 -0.75 4.34 4.01 1a05B1 ALA 177 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1a05B1 ALA 178 H -0.04 0.49 -0.32 -0.55 8.40 7.99 1a05B1 ALA 178 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 1a05B1 ALA 178 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 1a05B1 GLN 179 H 0.07 0.43 -0.28 -0.55 8.47 8.14 1a05B1 GLN 179 HA 0.09 0.00 0.33 -0.75 4.36 4.03 1a05B1 GLN 179 HB2 0.12 0.18 0.15 -0.04 2.15 2.56 1a05B1 GLN 179 HB3 0.10 -0.04 -0.03 -0.04 2.02 2.01 1a05B1 GLN 179 HG2 0.21 -0.08 -0.02 -0.04 2.40 2.47 1a05B1 GLN 179 HG3 0.26 0.27 0.06 -0.04 2.39 2.93 1a05B1 GLN 179 HE21 0.08 0.01 0.01 -0.04 6.97 7.03 1a05B1 GLN 179 HE22 0.25 -0.09 -0.01 -0.04 7.69 7.79 1a05B1 GLY 180 H 0.06 0.36 -0.21 -0.55 8.43 8.09 1a05B1 GLY 180 HA2 0.04 0.02 0.42 -0.51 4.01 3.98 1a05B1 GLY 180 HA3 0.04 -0.04 0.29 -0.51 4.01 3.79 1a05B1 ARG 181 H 0.03 0.23 -0.83 -0.55 8.46 7.33 1a05B1 ARG 181 HA 0.02 0.16 0.81 -0.75 4.34 4.57 1a05B1 ARG 181 HB2 0.01 -0.03 0.17 -0.04 1.90 2.01 1a05B1 ARG 181 HB3 0.01 -0.09 0.19 -0.04 1.80 1.87 1a05B1 ARG 181 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 1a05B1 ARG 181 HG3 0.03 0.06 -0.29 -0.04 1.67 1.42 1a05B1 ARG 181 HD2 0.02 -0.05 -0.14 -0.04 3.22 3.02 1a05B1 ARG 181 HD3 0.01 -0.02 -0.25 -0.04 3.22 2.92 1a05B1 ARG 182 H 0.01 0.08 0.16 -0.55 8.46 8.16 1a05B1 ARG 182 HA 0.01 0.21 0.67 -0.75 4.34 4.47 1a05B1 ARG 182 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 1a05B1 ARG 182 HB3 0.00 0.00 0.16 -0.04 1.80 1.92 1a05B1 ARG 182 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 1a05B1 ARG 182 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.59 1a05B1 ARG 182 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.20 1a05B1 ARG 182 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.19 1a05B1 LYS 183 H 0.02 0.49 -0.31 -0.55 8.42 8.06 1a05B1 LYS 183 HA 0.04 -0.04 -0.02 -0.75 4.32 3.55 1a05B1 LYS 183 HB2 0.03 0.13 0.02 -0.04 1.87 2.01 1a05B1 LYS 183 HB3 0.06 0.05 0.19 -0.04 1.79 2.04 1a05B1 LYS 183 HG2 0.06 -0.11 -0.01 -0.04 1.46 1.36 1a05B1 LYS 183 HG3 0.04 0.17 -0.16 -0.04 1.46 1.47 1a05B1 LYS 183 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1a05B1 LYS 183 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.65 1a05B1 LYS 183 HE2 0.03 0.11 0.02 -0.04 2.99 3.10 1a05B1 LYS 183 HE3 0.03 -0.11 0.01 -0.04 2.99 2.87 1a05B1 GLN 184 H 0.00 0.08 -0.15 -0.55 8.47 7.86 1a05B1 GLN 184 HA -0.00 0.24 0.98 -0.75 4.36 4.82 1a05B1 GLN 184 HB2 -0.00 -0.11 0.07 -0.04 2.15 2.07 1a05B1 GLN 184 HB3 -0.02 0.00 0.01 -0.04 2.02 1.97 1a05B1 GLN 184 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1a05B1 GLN 184 HG3 0.00 0.27 -0.43 -0.04 2.39 2.20 1a05B1 GLN 184 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1a05B1 GLN 184 HE22 -0.02 -0.05 -0.00 -0.04 7.69 7.58 1a05B1 LEU 185 H -0.05 0.80 0.27 -0.55 8.37 8.85 1a05B1 LEU 185 HA -0.08 0.29 1.16 -0.75 4.35 4.97 1a05B1 LEU 185 HB2 -0.29 0.01 -0.16 -0.04 1.64 1.15 1a05B1 LEU 185 HB3 -0.32 0.01 0.02 -0.04 1.64 1.31 1a05B1 LEU 185 HG -0.29 -0.08 -0.37 -0.04 1.64 0.87 1a05B1 LEU 185 HD13 -0.20 0.07 -0.14 -0.04 0.93 0.62 1a05B1 LEU 185 HD23 -1.17 -0.01 -0.21 -0.04 0.89 -0.54 1a05B1 CYS 186 H -0.00 0.67 0.39 -0.55 8.50 9.01 1a05B1 CYS 186 HA -0.03 0.30 1.06 -0.75 4.58 5.17 1a05B1 CYS 186 HB2 0.13 0.07 -0.04 -0.04 2.97 3.08 1a05B1 CYS 186 HB3 0.21 -0.03 0.17 -0.04 2.97 3.28 1a05B1 SER 187 H -0.03 0.62 0.34 -0.55 8.46 8.84 1a05B1 SER 187 HA 0.16 0.29 1.01 -0.75 4.49 5.19 1a05B1 SER 187 HB2 0.10 0.04 0.01 -0.04 3.95 4.06 1a05B1 SER 187 HB3 0.31 -0.05 0.14 -0.04 3.93 4.29 1a05B1 VAL 188 H 0.11 0.83 0.41 -0.55 8.24 9.04 1a05B1 VAL 188 HA 0.05 0.32 0.97 -0.75 4.13 4.72 1a05B1 VAL 188 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1a05B1 VAL 188 HG13 -0.11 -0.04 -0.19 -0.04 0.97 0.59 1a05B1 VAL 188 HG23 -0.02 0.04 -0.21 -0.04 0.95 0.73 1a05B1 ASP 189 H 0.07 0.56 0.40 -0.55 8.40 8.88 1a05B1 ASP 189 HA 0.16 0.08 0.68 -0.75 4.63 4.79 1a05B1 ASP 189 HB2 0.13 -0.19 0.22 -0.04 2.71 2.83 1a05B1 ASP 189 HB3 0.04 0.14 -0.08 -0.04 2.70 2.76 1a05B1 LYS 190 H 0.20 0.21 0.03 -0.55 8.42 8.31 1a05B1 LYS 190 HA 0.09 0.13 0.66 -0.75 4.32 4.45 1a05B1 LYS 190 HB2 0.10 0.06 -0.00 -0.04 1.87 1.98 1a05B1 LYS 190 HB3 0.19 -0.02 0.20 -0.04 1.79 2.11 1a05B1 LYS 190 HG2 0.03 0.10 0.08 -0.04 1.46 1.64 1a05B1 LYS 190 HG3 -0.04 -0.13 0.18 -0.04 1.46 1.43 1a05B1 LYS 190 HD2 -0.17 -0.04 0.18 -0.04 1.69 1.62 1a05B1 LYS 190 HD3 -0.10 -0.01 0.11 -0.04 1.68 1.63 1a05B1 LYS 190 HE2 -0.08 0.07 0.02 -0.04 2.99 2.96 1a05B1 LYS 190 HE3 -0.19 0.01 -0.01 -0.04 2.99 2.75 1a05B1 ALA 191 H 0.31 0.23 -0.04 -0.55 8.40 8.35 1a05B1 ALA 191 HA 0.12 0.10 0.18 -0.75 4.34 3.99 1a05B1 ALA 191 HB3 0.18 0.07 0.05 -0.04 1.41 1.67 1a05B1 ASN 192 H -0.11 -0.02 -0.48 -0.55 8.53 7.36 1a05B1 ASN 192 HA 0.00 0.24 0.63 -0.75 4.76 4.88 1a05B1 ASN 192 HB2 -0.09 0.09 0.11 -0.04 2.88 2.94 1a05B1 ASN 192 HB3 -0.06 0.01 -0.01 -0.04 2.79 2.69 1a05B1 ASN 192 HD21 -0.45 -0.02 -0.03 -0.04 7.03 6.49 1a05B1 ASN 192 HD22 -0.22 0.08 -0.02 -0.04 7.74 7.54 1a05B1 VAL 193 H -0.03 0.23 -0.15 -0.55 8.24 7.74 1a05B1 VAL 193 HA -0.02 0.27 0.91 -0.75 4.13 4.54 1a05B1 VAL 193 HB -0.03 -0.09 0.08 -0.04 2.12 2.04 1a05B1 VAL 193 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 1a05B1 VAL 193 HG23 -0.09 -0.00 -0.17 -0.04 0.95 0.66 1a05B1 LEU 194 H 0.03 0.56 0.25 -0.55 8.37 8.67 1a05B1 LEU 194 HA 0.03 0.24 1.01 -0.75 4.35 4.88 1a05B1 LEU 194 HB2 0.09 0.03 0.19 -0.04 1.64 1.91 1a05B1 LEU 194 HB3 0.06 -0.25 0.03 -0.04 1.64 1.44 1a05B1 LEU 194 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 1a05B1 LEU 194 HD13 0.03 0.04 -0.10 -0.04 0.93 0.86 1a05B1 LEU 194 HD23 0.11 -0.00 0.02 -0.04 0.89 0.97 1a05B1 GLU 195 H 0.04 0.31 0.14 -0.55 8.60 8.55 1a05B1 GLU 195 HA 0.06 0.14 0.34 -0.75 4.29 4.08 1a05B1 GLU 195 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 1a05B1 GLU 195 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 1a05B1 GLU 195 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 1a05B1 GLU 195 HG3 0.03 0.04 -0.01 -0.04 2.34 2.36 1a05B1 THR 196 H 0.06 0.15 -0.14 -0.55 8.28 7.80 1a05B1 THR 196 HA 0.12 0.16 0.43 -0.75 4.39 4.34 1a05B1 THR 196 HB 0.06 -0.06 -0.01 -0.04 4.32 4.27 1a05B1 THR 196 HG23 0.18 -0.02 -0.13 -0.04 1.22 1.21 1a05B1 THR 197 H 0.09 0.22 -0.30 -0.55 8.28 7.74 1a05B1 THR 197 HA 0.21 0.10 0.51 -0.75 4.39 4.45 1a05B1 THR 197 HB 0.06 0.00 0.19 -0.04 4.32 4.53 1a05B1 THR 197 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1a05B1 ARG 198 H 0.12 0.35 -0.40 -0.55 8.46 7.97 1a05B1 ARG 198 HA 0.11 0.04 0.71 -0.75 4.34 4.45 1a05B1 ARG 198 HB2 0.08 0.11 0.11 -0.04 1.90 2.16 1a05B1 ARG 198 HB3 0.07 0.11 0.13 -0.04 1.80 2.07 1a05B1 ARG 198 HG2 0.05 -0.03 -0.09 -0.04 1.67 1.56 1a05B1 ARG 198 HG3 0.06 -0.04 0.08 -0.04 1.67 1.73 1a05B1 ARG 198 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1a05B1 ARG 198 HD3 0.05 0.11 0.01 -0.04 3.22 3.34 1a05B1 LEU 199 H 0.12 0.44 -0.02 -0.55 8.37 8.36 1a05B1 LEU 199 HA 0.06 0.10 0.48 -0.75 4.35 4.24 1a05B1 LEU 199 HB2 0.08 0.05 0.13 -0.04 1.64 1.87 1a05B1 LEU 199 HB3 0.14 0.14 0.18 -0.04 1.64 2.05 1a05B1 LEU 199 HG 0.05 -0.06 -0.26 -0.04 1.64 1.33 1a05B1 LEU 199 HD13 0.03 0.00 0.04 -0.04 0.93 0.95 1a05B1 LEU 199 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 1a05B1 TRP 200 H 0.30 0.29 -0.20 -0.55 7.97 7.82 1a05B1 TRP 200 HA -0.05 0.01 0.30 -0.75 4.62 4.13 1a05B1 TRP 200 HB2 -0.02 -0.01 0.09 -0.04 3.23 3.24 1a05B1 TRP 200 HB3 0.03 0.06 0.11 -0.04 3.23 3.40 1a05B1 TRP 200 HD1 0.05 0.04 -0.45 -0.04 7.22 6.82 1a05B1 TRP 200 HE1 0.02 0.09 -0.16 -0.04 10.20 10.10 1a05B1 TRP 200 HE3 -0.61 -0.04 -0.04 -0.04 7.59 6.86 1a05B1 TRP 200 HZ2 -0.06 0.10 -0.25 -0.04 7.44 7.20 1a05B1 TRP 200 HZ3 -0.95 -0.05 -0.04 -0.04 7.13 6.04 1a05B1 TRP 200 HH2 -0.13 0.12 -0.17 -0.04 7.19 6.96 1a05B1 ARG 201 H 0.28 0.30 -0.37 -0.55 8.46 8.12 1a05B1 ARG 201 HA 0.20 0.05 0.35 -0.75 4.34 4.19 1a05B1 ARG 201 HB2 0.07 -0.07 0.12 -0.04 1.90 1.98 1a05B1 ARG 201 HB3 0.02 0.12 0.16 -0.04 1.80 2.06 1a05B1 ARG 201 HG2 -0.31 0.06 -0.27 -0.04 1.67 1.11 1a05B1 ARG 201 HG3 -1.13 0.00 -0.01 -0.04 1.67 0.50 1a05B1 ARG 201 HD2 -0.09 0.02 -0.02 -0.04 3.22 3.08 1a05B1 ARG 201 HD3 -0.34 0.06 -0.05 -0.04 3.22 2.85 1a05B1 GLU 202 H 0.04 0.44 -0.24 -0.55 8.60 8.30 1a05B1 GLU 202 HA -0.01 0.06 0.40 -0.75 4.29 3.99 1a05B1 GLU 202 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 1a05B1 GLU 202 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1a05B1 GLU 202 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1a05B1 GLU 202 HG3 0.02 0.29 0.11 -0.04 2.34 2.72 1a05B1 VAL 203 H -0.04 0.67 -0.05 -0.55 8.24 8.27 1a05B1 VAL 203 HA -0.06 0.06 0.50 -0.75 4.13 3.88 1a05B1 VAL 203 HB -0.21 0.03 0.05 -0.04 2.12 1.94 1a05B1 VAL 203 HG13 -0.15 0.00 -0.06 -0.04 0.97 0.72 1a05B1 VAL 203 HG23 -0.05 0.03 0.02 -0.04 0.95 0.91 1a05B1 VAL 204 H -0.14 0.54 -0.17 -0.55 8.24 7.92 1a05B1 VAL 204 HA -0.06 0.01 0.34 -0.75 4.13 3.66 1a05B1 VAL 204 HB 0.09 0.10 0.12 -0.04 2.12 2.39 1a05B1 VAL 204 HG13 0.14 0.00 -0.15 -0.04 0.97 0.92 1a05B1 VAL 204 HG23 -0.51 0.01 -0.01 -0.04 0.95 0.40 1a05B1 THR 205 H 0.08 0.48 -0.24 -0.55 8.28 8.04 1a05B1 THR 205 HA 0.17 0.04 0.32 -0.75 4.39 4.16 1a05B1 THR 205 HB 0.05 0.14 0.13 -0.04 4.32 4.59 1a05B1 THR 205 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.19 1a05B1 GLU 206 H -0.01 0.28 -0.41 -0.55 8.60 7.92 1a05B1 GLU 206 HA -0.02 0.05 0.46 -0.75 4.29 4.03 1a05B1 GLU 206 HB2 -0.05 0.17 0.27 -0.04 2.09 2.44 1a05B1 GLU 206 HB3 -0.04 -0.05 0.01 -0.04 1.99 1.87 1a05B1 GLU 206 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1a05B1 GLU 206 HG3 -0.01 0.14 0.07 -0.04 2.34 2.50 1a05B1 VAL 207 H -0.08 0.52 0.02 -0.55 8.24 8.15 1a05B1 VAL 207 HA -0.10 0.02 0.41 -0.75 4.13 3.70 1a05B1 VAL 207 HB -0.13 0.08 0.07 -0.04 2.12 2.10 1a05B1 VAL 207 HG13 -0.36 -0.01 -0.14 -0.04 0.97 0.42 1a05B1 VAL 207 HG23 -0.25 0.01 0.04 -0.04 0.95 0.71 1a05B1 ALA 208 H -0.11 0.38 -0.52 -0.55 8.40 7.60 1a05B1 ALA 208 HA -1.09 0.01 0.32 -0.75 4.34 2.83 1a05B1 ALA 208 HB3 0.09 0.08 0.05 -0.04 1.41 1.59 1a05B1 ARG 209 H -0.10 0.41 -0.50 -0.55 8.46 7.72 1a05B1 ARG 209 HA -0.05 0.06 0.38 -0.75 4.34 3.97 1a05B1 ARG 209 HB2 -0.05 0.05 0.06 -0.04 1.90 1.91 1a05B1 ARG 209 HB3 -0.04 -0.07 0.08 -0.04 1.80 1.73 1a05B1 ARG 209 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.60 1a05B1 ARG 209 HG3 -0.03 0.20 0.17 -0.04 1.67 1.97 1a05B1 ARG 209 HD2 -0.03 -0.01 0.06 -0.04 3.22 3.20 1a05B1 ARG 209 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.13 1a05B1 ASP 210 H -0.13 0.52 -0.31 -0.55 8.40 7.93 1a05B1 ASP 210 HA -0.18 0.06 0.58 -0.75 4.63 4.33 1a05B1 ASP 210 HB2 -0.13 0.17 0.09 -0.04 2.71 2.79 1a05B1 ASP 210 HB3 -0.39 -0.06 0.10 -0.04 2.70 2.32 1a05B1 TYR 211 H -0.10 0.38 -0.47 -0.55 8.29 7.55 1a05B1 TYR 211 HA -0.05 0.16 0.91 -0.75 4.56 4.83 1a05B1 TYR 211 HB2 -0.38 0.05 0.16 -0.04 3.06 2.84 1a05B1 TYR 211 HB3 0.06 -0.06 0.10 -0.04 2.98 3.04 1a05B1 TYR 211 HD2 -0.29 0.11 -0.12 -0.04 7.15 6.82 1a05B1 TYR 211 HE2 0.08 -0.03 -0.10 -0.04 6.85 6.76 1a05B1 PRO 212 HA 0.02 0.13 0.40 -0.51 4.44 4.48 1a05B1 PRO 212 HB2 -0.00 -0.01 0.00 -0.04 2.28 2.23 1a05B1 PRO 212 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1a05B1 PRO 212 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 1a05B1 PRO 212 HG3 -0.04 0.01 0.02 -0.04 2.03 1.98 1a05B1 PRO 212 HD2 -0.10 0.21 -0.03 -0.04 3.68 3.72 1a05B1 PRO 212 HD3 -0.08 0.24 -0.27 -0.04 3.65 3.50 1a05B1 ASP 213 H 0.07 0.04 -0.35 -0.55 8.40 7.61 1a05B1 ASP 213 HA 0.04 0.10 0.54 -0.75 4.63 4.56 1a05B1 ASP 213 HB2 0.05 0.04 0.06 -0.04 2.71 2.82 1a05B1 ASP 213 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 1a05B1 VAL 214 H 0.15 0.28 -0.24 -0.55 8.24 7.89 1a05B1 VAL 214 HA 0.09 0.37 1.03 -0.75 4.13 4.87 1a05B1 VAL 214 HB 0.11 -0.09 -0.18 -0.04 2.12 1.93 1a05B1 VAL 214 HG13 0.30 0.04 -0.02 -0.04 0.97 1.25 1a05B1 VAL 214 HG23 0.19 -0.01 -0.31 -0.04 0.95 0.78 1a05B1 ARG 215 H 0.05 0.71 0.35 -0.55 8.46 9.02 1a05B1 ARG 215 HA 0.05 0.06 0.71 -0.75 4.34 4.41 1a05B1 ARG 215 HB2 0.02 0.09 0.18 -0.04 1.90 2.15 1a05B1 ARG 215 HB3 0.00 -0.06 0.24 -0.04 1.80 1.95 1a05B1 ARG 215 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 1a05B1 ARG 215 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1a05B1 ARG 215 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1a05B1 ARG 215 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1a05B1 LEU 216 H 0.05 0.19 0.21 -0.55 8.37 8.28 1a05B1 LEU 216 HA -0.05 0.31 1.05 -0.75 4.35 4.90 1a05B1 LEU 216 HB2 0.23 0.04 -0.02 -0.04 1.64 1.85 1a05B1 LEU 216 HB3 0.09 0.01 0.12 -0.04 1.64 1.81 1a05B1 LEU 216 HG -0.32 -0.05 -0.41 -0.04 1.64 0.82 1a05B1 LEU 216 HD13 -0.15 0.01 -0.08 -0.04 0.93 0.67 1a05B1 LEU 216 HD23 0.19 -0.01 -0.14 -0.04 0.89 0.88 1a05B1 SER 217 H -0.15 0.61 0.42 -0.55 8.46 8.79 1a05B1 SER 217 HA -0.15 0.11 0.81 -0.75 4.49 4.51 1a05B1 SER 217 HB2 -0.06 -0.02 0.09 -0.04 3.95 3.93 1a05B1 SER 217 HB3 -0.06 0.07 -0.14 -0.04 3.93 3.76 1a05B1 HIS 218 H -0.04 0.17 0.19 -0.55 8.41 8.19 1a05B1 HIS 218 HA 0.02 0.28 1.03 -0.75 4.63 5.20 1a05B1 HIS 218 HB2 -0.05 -0.01 0.07 -0.04 3.26 3.24 1a05B1 HIS 218 HB3 -0.03 -0.09 0.06 -0.04 3.20 3.10 1a05B1 HIS 218 HD2 0.02 0.03 -0.03 -0.04 6.97 6.95 1a05B1 HIS 218 HE1 0.09 0.01 -0.06 -0.04 7.75 7.74 1a05B1 MET 219 H 0.05 0.55 0.34 -0.55 8.47 8.87 1a05B1 MET 219 HA -0.17 0.09 0.70 -0.75 4.52 4.38 1a05B1 MET 219 HB2 0.03 0.13 -0.35 -0.04 2.15 1.92 1a05B1 MET 219 HB3 0.05 -0.02 -0.15 -0.04 2.03 1.87 1a05B1 MET 219 HG2 0.03 0.02 -0.09 -0.04 2.63 2.55 1a05B1 MET 219 HG3 0.00 0.02 0.01 -0.04 2.56 2.55 1a05B1 MET 219 HE3 0.02 0.03 -0.13 -0.04 2.10 1.98 1a05B1 TYR 220 H -0.15 0.18 0.17 -0.55 8.29 7.93 1a05B1 TYR 220 HA -0.03 0.22 0.76 -0.75 4.56 4.76 1a05B1 TYR 220 HB2 -0.02 0.01 0.18 -0.04 3.06 3.19 1a05B1 TYR 220 HB3 -0.05 -0.06 0.16 -0.04 2.98 2.99 1a05B1 TYR 220 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 1a05B1 TYR 220 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1a05B1 VAL 221 H -0.08 0.57 0.39 -0.55 8.24 8.57 1a05B1 VAL 221 HA -0.20 0.11 0.32 -0.75 4.13 3.61 1a05B1 VAL 221 HB -1.00 0.00 0.05 -0.04 2.12 1.13 1a05B1 VAL 221 HG13 -0.53 0.00 0.01 -0.04 0.97 0.41 1a05B1 VAL 221 HG23 -0.65 0.02 -0.07 -0.04 0.95 0.21 1a05B1 ASP 222 H -0.08 0.05 -0.13 -0.55 8.40 7.70 1a05B1 ASP 222 HA -0.07 0.15 0.51 -0.75 4.63 4.46 1a05B1 ASP 222 HB2 -0.02 0.11 0.01 -0.04 2.71 2.76 1a05B1 ASP 222 HB3 -0.06 0.02 0.08 -0.04 2.70 2.71 1a05B1 ASN 223 H 0.05 0.04 -0.18 -0.55 8.53 7.89 1a05B1 ASN 223 HA 0.03 0.10 0.35 -0.75 4.76 4.49 1a05B1 ASN 223 HB2 0.09 -0.05 0.11 -0.04 2.88 2.99 1a05B1 ASN 223 HB3 0.06 0.06 0.12 -0.04 2.79 2.98 1a05B1 ASN 223 HD21 0.02 0.08 -0.03 -0.04 7.03 7.06 1a05B1 ASN 223 HD22 0.02 -0.07 0.00 -0.04 7.74 7.65 1a05B1 ALA 224 H 0.00 0.37 -0.29 -0.55 8.40 7.94 1a05B1 ALA 224 HA 0.13 0.07 0.36 -0.75 4.34 4.14 1a05B1 ALA 224 HB3 -0.07 0.04 -0.05 -0.04 1.41 1.28 1a05B1 ALA 225 H -0.04 0.36 -0.27 -0.55 8.40 7.91 1a05B1 ALA 225 HA -0.04 0.04 0.37 -0.75 4.34 3.96 1a05B1 ALA 225 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1a05B1 MET 226 H 0.02 0.22 -0.50 -0.55 8.47 7.67 1a05B1 MET 226 HA 0.02 0.10 0.58 -0.75 4.52 4.46 1a05B1 MET 226 HB2 0.03 0.13 0.16 -0.04 2.15 2.44 1a05B1 MET 226 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.98 1a05B1 MET 226 HG2 0.01 -0.00 -0.03 -0.04 2.63 2.56 1a05B1 MET 226 HG3 0.01 0.12 0.02 -0.04 2.56 2.67 1a05B1 MET 226 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 1a05B1 GLN 227 H 0.09 0.61 0.09 -0.55 8.47 8.70 1a05B1 GLN 227 HA 0.08 -0.01 0.35 -0.75 4.36 4.02 1a05B1 GLN 227 HB2 0.34 -0.00 0.06 -0.04 2.15 2.51 1a05B1 GLN 227 HB3 0.15 0.04 -0.07 -0.04 2.02 2.11 1a05B1 GLN 227 HG2 0.08 0.19 0.04 -0.04 2.40 2.67 1a05B1 GLN 227 HG3 0.06 -0.05 -0.08 -0.04 2.39 2.29 1a05B1 GLN 227 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 1a05B1 GLN 227 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 1a05B1 LEU 228 H 0.11 0.46 -0.38 -0.55 8.37 8.01 1a05B1 LEU 228 HA 0.26 0.06 0.29 -0.75 4.35 4.20 1a05B1 LEU 228 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.61 1a05B1 LEU 228 HB3 -0.01 0.02 -0.16 -0.04 1.64 1.45 1a05B1 LEU 228 HG -0.27 0.05 -0.06 -0.04 1.64 1.32 1a05B1 LEU 228 HD13 -0.14 -0.04 -0.10 -0.04 0.93 0.61 1a05B1 LEU 228 HD23 -0.35 -0.00 -0.07 -0.04 0.89 0.44 1a05B1 ILE 229 H 0.05 0.23 -0.27 -0.55 8.25 7.71 1a05B1 ILE 229 HA 0.04 0.19 0.73 -0.75 4.18 4.38 1a05B1 ILE 229 HB 0.02 -0.03 0.01 -0.04 1.89 1.86 1a05B1 ILE 229 HG12 0.02 0.10 0.14 -0.04 1.49 1.72 1a05B1 ILE 229 HG13 0.03 0.04 0.05 -0.04 1.21 1.28 1a05B1 ILE 229 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1a05B1 ILE 229 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 1a05B1 ARG 230 H 0.05 0.45 -0.03 -0.55 8.46 8.37 1a05B1 ARG 230 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1a05B1 ARG 230 HB2 0.02 -0.00 0.03 -0.04 1.90 1.91 1a05B1 ARG 230 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 1a05B1 ARG 230 HG2 0.01 0.04 -0.17 -0.04 1.67 1.51 1a05B1 ARG 230 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 1a05B1 ARG 230 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 1a05B1 ARG 230 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.06 1a05B1 ALA 231 H 0.05 0.45 -0.28 -0.55 8.40 8.08 1a05B1 ALA 231 HA 0.01 0.13 0.49 -0.75 4.34 4.22 1a05B1 ALA 231 HB3 -0.04 -0.00 -0.00 -0.04 1.41 1.33 1a05B1 PRO 232 HA 0.28 0.00 0.41 -0.51 4.44 4.62 1a05B1 PRO 232 HB2 0.08 -0.02 -0.03 -0.04 2.28 2.28 1a05B1 PRO 232 HB3 0.09 0.28 0.17 -0.04 2.02 2.52 1a05B1 PRO 232 HG2 0.04 0.13 -0.11 -0.04 2.03 2.05 1a05B1 PRO 232 HG3 0.04 -0.02 -0.13 -0.04 2.03 1.89 1a05B1 PRO 232 HD2 0.03 0.08 -0.13 -0.04 3.68 3.63 1a05B1 PRO 232 HD3 0.06 0.21 -0.27 -0.04 3.65 3.61 1a05B1 ALA 233 H 0.02 0.12 -0.37 -0.55 8.40 7.62 1a05B1 ALA 233 HA 0.03 0.17 0.41 -0.75 4.34 4.20 1a05B1 ALA 233 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1a05B1 GLN 234 H -0.10 0.40 -0.46 -0.55 8.47 7.76 1a05B1 GLN 234 HA -0.15 0.07 0.50 -0.75 4.36 4.03 1a05B1 GLN 234 HB2 -0.34 -0.10 0.03 -0.04 2.15 1.71 1a05B1 GLN 234 HB3 -0.22 -0.03 0.05 -0.04 2.02 1.79 1a05B1 GLN 234 HG2 -0.50 0.35 0.03 -0.04 2.40 2.24 1a05B1 GLN 234 HG3 -1.63 -0.09 -0.36 -0.04 2.39 0.27 1a05B1 GLN 234 HE21 -0.08 -0.22 -0.01 -0.04 6.97 6.63 1a05B1 GLN 234 HE22 -0.09 0.39 -0.02 -0.04 7.69 7.94 1a05B1 PHE 235 H 0.02 0.37 -0.28 -0.55 8.34 7.90 1a05B1 PHE 235 HA -0.02 0.05 0.73 -0.75 4.62 4.63 1a05B1 PHE 235 HB2 -0.01 0.17 0.02 -0.04 3.15 3.28 1a05B1 PHE 235 HB3 -0.02 -0.07 -0.20 -0.04 3.06 2.74 1a05B1 PHE 235 HD2 -0.02 0.08 -0.09 -0.04 7.28 7.21 1a05B1 PHE 235 HE2 -0.02 -0.04 -0.44 -0.04 7.38 6.84 1a05B1 PHE 235 HZ -0.02 -0.13 -0.16 -0.04 7.32 6.97 1a05B1 ASP 236 H 0.12 0.06 -0.00 -0.55 8.40 8.04 1a05B1 ASP 236 HA 0.05 0.36 0.88 -0.75 4.63 5.16 1a05B1 ASP 236 HB2 0.02 0.07 0.06 -0.04 2.71 2.81 1a05B1 ASP 236 HB3 0.02 0.15 0.35 -0.04 2.70 3.18 1a05B1 VAL 237 H 0.02 0.52 0.36 -0.55 8.24 8.59 1a05B1 VAL 237 HA 0.00 0.29 1.06 -0.75 4.13 4.72 1a05B1 VAL 237 HB -0.06 0.03 0.22 -0.04 2.12 2.27 1a05B1 VAL 237 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.77 1a05B1 VAL 237 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 1a05B1 LEU 238 H -0.02 0.66 0.33 -0.55 8.37 8.80 1a05B1 LEU 238 HA 0.01 0.20 1.04 -0.75 4.35 4.85 1a05B1 LEU 238 HB2 -0.14 0.03 -0.06 -0.04 1.64 1.43 1a05B1 LEU 238 HB3 -0.11 -0.04 0.15 -0.04 1.64 1.60 1a05B1 LEU 238 HG -0.14 0.03 -0.05 -0.04 1.64 1.44 1a05B1 LEU 238 HD13 -0.57 -0.01 -0.13 -0.04 0.93 0.19 1a05B1 LEU 238 HD23 -0.08 -0.02 -0.31 -0.04 0.89 0.45 1a05B1 LEU 239 H 0.01 0.67 0.31 -0.55 8.37 8.82 1a05B1 LEU 239 HA 0.07 0.36 1.09 -0.75 4.35 5.11 1a05B1 LEU 239 HB2 -0.04 0.03 0.00 -0.04 1.64 1.60 1a05B1 LEU 239 HB3 0.04 -0.03 0.07 -0.04 1.64 1.68 1a05B1 LEU 239 HG 0.56 -0.12 -0.29 -0.04 1.64 1.75 1a05B1 LEU 239 HD13 0.15 0.03 -0.02 -0.04 0.93 1.05 1a05B1 LEU 239 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.62 1a05B1 THR 240 H 0.16 0.66 0.43 -0.55 8.28 8.99 1a05B1 THR 240 HA -0.15 0.09 0.54 -0.75 4.39 4.12 1a05B1 THR 240 HB -0.01 0.11 -0.10 -0.04 4.32 4.28 1a05B1 THR 240 HG23 -0.01 0.05 -0.25 -0.04 1.22 0.97 1a05B1 GLY 241 H -0.61 0.10 0.19 -0.55 8.43 7.56 1a05B1 GLY 241 HA2 -0.20 0.15 0.55 -0.51 4.01 4.00 1a05B1 GLY 241 HA3 -0.43 -0.09 0.40 -0.51 4.01 3.37 1a05B1 ASN 242 H 0.02 0.03 0.13 -0.55 8.53 8.16 1a05B1 ASN 242 HA -0.19 0.40 0.42 -0.75 4.76 4.64 1a05B1 ASN 242 HB2 -0.08 -0.11 0.00 -0.04 2.88 2.65 1a05B1 ASN 242 HB3 -0.46 -0.19 0.09 -0.04 2.79 2.18 1a05B1 ASN 242 HD21 0.11 0.41 -0.22 -0.04 7.03 7.29 1a05B1 ASN 242 HD22 0.06 0.18 -0.25 -0.04 7.74 7.69 1a05B1 MET 243 H -0.20 -0.04 0.02 -0.55 8.47 7.71 1a05B1 MET 243 HA 0.16 0.21 0.39 -0.75 4.52 4.52 1a05B1 MET 243 HB2 0.07 0.00 0.09 -0.04 2.15 2.27 1a05B1 MET 243 HB3 -0.24 -0.14 0.10 -0.04 2.03 1.71 1a05B1 MET 243 HG2 0.04 -0.01 -0.06 -0.04 2.63 2.56 1a05B1 MET 243 HG3 0.15 0.03 -0.29 -0.04 2.56 2.41 1a05B1 MET 243 HE3 0.14 0.01 0.00 -0.04 2.10 2.22 1a05B1 PHE 244 H -0.22 -0.03 -0.17 -0.55 8.34 7.37 1a05B1 PHE 244 HA -0.05 0.09 0.39 -0.75 4.62 4.29 1a05B1 PHE 244 HB2 -0.18 -0.08 0.05 -0.04 3.15 2.89 1a05B1 PHE 244 HB3 -0.11 0.10 -0.05 -0.04 3.06 2.95 1a05B1 PHE 244 HD2 -0.14 0.10 -0.09 -0.04 7.28 7.11 1a05B1 PHE 244 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.14 1a05B1 PHE 244 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 1a05B1 GLY 245 H -0.01 0.45 -0.35 -0.55 8.43 7.98 1a05B1 GLY 245 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 1a05B1 GLY 245 HA3 -0.02 0.21 0.21 -0.51 4.01 3.90 1a05B1 ASP 246 H -0.01 0.32 -0.44 -0.55 8.40 7.73 1a05B1 ASP 246 HA 0.01 0.05 0.31 -0.75 4.63 4.25 1a05B1 ASP 246 HB2 0.05 0.08 0.13 -0.04 2.71 2.92 1a05B1 ASP 246 HB3 0.10 0.17 0.20 -0.04 2.70 3.13 1a05B1 ILE 247 H 0.06 0.33 -0.12 -0.55 8.25 7.97 1a05B1 ILE 247 HA 0.02 0.08 0.49 -0.75 4.18 4.02 1a05B1 ILE 247 HB 0.03 -0.01 0.13 -0.04 1.89 1.99 1a05B1 ILE 247 HG12 0.05 0.00 -0.01 -0.04 1.49 1.49 1a05B1 ILE 247 HG13 0.09 0.19 0.11 -0.04 1.21 1.56 1a05B1 ILE 247 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 1a05B1 ILE 247 HD13 0.10 -0.04 -0.05 -0.04 0.88 0.84 1a05B1 LEU 248 H 0.00 0.65 0.02 -0.55 8.37 8.49 1a05B1 LEU 248 HA -0.05 0.03 0.36 -0.75 4.35 3.93 1a05B1 LEU 248 HB2 -0.05 0.05 -0.01 -0.04 1.64 1.59 1a05B1 LEU 248 HB3 -0.12 0.03 -0.07 -0.04 1.64 1.44 1a05B1 LEU 248 HG -0.06 0.03 0.03 -0.04 1.64 1.60 1a05B1 LEU 248 HD13 -0.12 -0.03 -0.12 -0.04 0.93 0.62 1a05B1 LEU 248 HD23 -0.10 0.02 -0.12 -0.04 0.89 0.65 1a05B1 SER 249 H -0.02 0.56 -0.22 -0.55 8.46 8.24 1a05B1 SER 249 HA -0.04 0.05 0.39 -0.75 4.49 4.14 1a05B1 SER 249 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1a05B1 SER 249 HB3 -0.01 0.10 0.04 -0.04 3.93 4.01 1a05B1 ASP 250 H -0.00 0.34 -0.30 -0.55 8.40 7.89 1a05B1 ASP 250 HA 0.01 0.08 0.53 -0.75 4.63 4.49 1a05B1 ASP 250 HB2 0.01 0.19 0.20 -0.04 2.71 3.07 1a05B1 ASP 250 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.60 1a05B1 GLU 251 H -0.02 0.35 -0.23 -0.55 8.60 8.15 1a05B1 GLU 251 HA -0.00 0.03 0.44 -0.75 4.29 4.01 1a05B1 GLU 251 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.09 1a05B1 GLU 251 HB3 -0.04 0.12 0.12 -0.04 1.99 2.15 1a05B1 GLU 251 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 1a05B1 GLU 251 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1a05B1 ALA 252 H -0.03 0.50 -0.14 -0.55 8.40 8.17 1a05B1 ALA 252 HA -0.02 0.05 0.39 -0.75 4.34 4.01 1a05B1 ALA 252 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1a05B1 SER 253 H 0.00 0.33 -0.42 -0.55 8.46 7.83 1a05B1 SER 253 HA 0.03 0.07 0.35 -0.75 4.49 4.18 1a05B1 SER 253 HB2 0.02 0.09 0.15 -0.04 3.95 4.16 1a05B1 SER 253 HB3 0.03 -0.10 -0.03 -0.04 3.93 3.78 1a05B1 GLN 254 H 0.01 0.40 -0.24 -0.55 8.47 8.09 1a05B1 GLN 254 HA 0.02 0.02 0.43 -0.75 4.36 4.08 1a05B1 GLN 254 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 1a05B1 GLN 254 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 1a05B1 GLN 254 HG2 0.01 -0.07 0.00 -0.04 2.40 2.31 1a05B1 GLN 254 HG3 0.01 0.03 -0.17 -0.04 2.39 2.22 1a05B1 GLN 254 HE21 0.02 0.06 0.11 -0.04 6.97 7.12 1a05B1 GLN 254 HE22 0.02 0.03 0.08 -0.04 7.69 7.78 1a05B1 LEU 255 H 0.01 0.38 -0.25 -0.55 8.37 7.97 1a05B1 LEU 255 HA 0.02 0.04 0.48 -0.75 4.35 4.13 1a05B1 LEU 255 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 1a05B1 LEU 255 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 1a05B1 LEU 255 HG 0.01 0.11 0.08 -0.04 1.64 1.80 1a05B1 LEU 255 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1a05B1 LEU 255 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.73 1a05B1 THR 256 H 0.03 0.27 -0.58 -0.55 8.28 7.45 1a05B1 THR 256 HA 0.04 0.08 0.43 -0.75 4.39 4.19 1a05B1 THR 256 HB 0.08 -0.03 -0.05 -0.04 4.32 4.28 1a05B1 THR 256 HG23 0.05 0.05 -0.18 -0.04 1.22 1.10 1a05B1 GLY 257 H 0.03 0.26 -0.46 -0.55 8.43 7.72 1a05B1 GLY 257 HA2 0.02 0.18 0.23 -0.51 4.01 3.93 1a05B1 GLY 257 HA3 0.03 0.10 0.26 -0.51 4.01 3.89 1a05B1 SER 258 H 0.04 0.27 -0.40 -0.55 8.46 7.83 1a05B1 SER 258 HA 0.02 0.16 0.96 -0.75 4.49 4.87 1a05B1 SER 258 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 1a05B1 SER 258 HB3 -0.01 -0.17 -0.03 -0.04 3.93 3.68 1a05B1 ILE 259 H 0.03 0.29 0.10 -0.55 8.25 8.12 1a05B1 ILE 259 HA 0.06 0.18 0.37 -0.75 4.18 4.03 1a05B1 ILE 259 HB 0.04 0.11 0.05 -0.04 1.89 2.06 1a05B1 ILE 259 HG12 0.14 -0.14 -0.11 -0.04 1.49 1.34 1a05B1 ILE 259 HG13 0.06 0.08 0.01 -0.04 1.21 1.32 1a05B1 ILE 259 HG23 0.04 -0.00 0.03 -0.04 0.93 0.96 1a05B1 ILE 259 HD13 0.07 0.04 0.07 -0.04 0.88 1.02 1a05B1 GLY 260 H 0.02 0.12 -0.24 -0.55 8.43 7.78 1a05B1 GLY 260 HA2 0.14 0.06 0.40 -0.51 4.01 4.10 1a05B1 GLY 260 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.74 1a05B1 MET 261 H 0.04 0.40 -0.62 -0.55 8.47 7.75 1a05B1 MET 261 HA -0.03 0.03 0.71 -0.75 4.52 4.47 1a05B1 MET 261 HB2 0.02 0.24 0.03 -0.04 2.15 2.40 1a05B1 MET 261 HB3 -0.14 0.02 0.06 -0.04 2.03 1.94 1a05B1 MET 261 HG2 -0.09 -0.14 -0.18 -0.04 2.63 2.18 1a05B1 MET 261 HG3 -0.22 0.05 -0.02 -0.04 2.56 2.33 1a05B1 MET 261 HE3 -0.93 0.03 -0.02 -0.04 2.10 1.14 1a05B1 LEU 262 H 0.08 0.22 -0.08 -0.55 8.37 8.04 1a05B1 LEU 262 HA 0.10 0.30 0.84 -0.75 4.35 4.83 1a05B1 LEU 262 HB2 0.05 -0.08 0.17 -0.04 1.64 1.74 1a05B1 LEU 262 HB3 0.05 0.14 0.02 -0.04 1.64 1.81 1a05B1 LEU 262 HG 0.08 -0.10 -0.02 -0.04 1.64 1.56 1a05B1 LEU 262 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 1a05B1 LEU 262 HD23 0.09 0.08 0.06 -0.04 0.89 1.07 1a05B1 PRO 263 HA 0.05 0.07 0.65 -0.51 4.44 4.69 1a05B1 PRO 263 HB2 0.10 0.01 -0.13 -0.04 2.28 2.22 1a05B1 PRO 263 HB3 0.08 -0.03 -0.18 -0.04 2.02 1.85 1a05B1 PRO 263 HG2 0.08 0.03 -0.01 -0.04 2.03 2.09 1a05B1 PRO 263 HG3 0.10 0.02 0.01 -0.04 2.03 2.12 1a05B1 PRO 263 HD2 0.09 0.19 0.30 -0.04 3.68 4.22 1a05B1 PRO 263 HD3 0.12 0.33 0.36 -0.04 3.65 4.42 1a05B1 SER 264 H 0.08 0.21 0.28 -0.55 8.46 8.49 1a05B1 SER 264 HA 0.03 0.33 0.82 -0.75 4.49 4.91 1a05B1 SER 264 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1a05B1 SER 264 HB3 -0.00 -0.00 -0.30 -0.04 3.93 3.58 1a05B1 ALA 265 H -0.04 0.54 0.38 -0.55 8.40 8.73 1a05B1 ALA 265 HA -0.31 0.21 0.94 -0.75 4.34 4.43 1a05B1 ALA 265 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 1a05B1 SER 266 H -0.39 0.73 0.30 -0.55 8.46 8.55 1a05B1 SER 266 HA -0.16 0.23 0.90 -0.75 4.49 4.70 1a05B1 SER 266 HB2 -0.16 -0.06 0.19 -0.04 3.95 3.88 1a05B1 SER 266 HB3 -0.12 0.05 -0.03 -0.04 3.93 3.79 1a05B1 LEU 267 H -0.23 0.83 0.23 -0.55 8.37 8.66 1a05B1 LEU 267 HA -0.20 0.23 1.08 -0.75 4.35 4.71 1a05B1 LEU 267 HB2 -0.27 -0.10 0.10 -0.04 1.64 1.34 1a05B1 LEU 267 HB3 -0.17 0.13 0.12 -0.04 1.64 1.68 1a05B1 LEU 267 HG -0.26 -0.02 -0.14 -0.04 1.64 1.18 1a05B1 LEU 267 HD13 -0.30 0.00 -0.02 -0.04 0.93 0.57 1a05B1 LEU 267 HD23 -0.13 0.02 -0.12 -0.04 0.89 0.62 1a05B1 GLY 268 H -0.13 0.77 0.35 -0.55 8.43 8.88 1a05B1 GLY 268 HA2 -0.33 -0.02 0.84 -0.51 4.01 4.00 1a05B1 GLY 268 HA3 -0.08 0.21 0.30 -0.51 4.01 3.93 1a05B1 GLU 269 H 0.09 0.19 0.19 -0.55 8.60 8.53 1a05B1 GLU 269 HA 0.05 0.07 0.73 -0.75 4.29 4.38 1a05B1 GLU 269 HB2 0.07 0.02 0.25 -0.04 2.09 2.39 1a05B1 GLU 269 HB3 0.05 0.04 0.09 -0.04 1.99 2.13 1a05B1 GLU 269 HG2 0.21 -0.06 0.07 -0.04 2.34 2.51 1a05B1 GLU 269 HG3 0.08 -0.03 0.07 -0.04 2.34 2.42 1a05B1 GLY 270 H 0.02 0.21 0.28 -0.55 8.43 8.40 1a05B1 GLY 270 HA2 0.03 0.02 0.40 -0.51 4.01 3.94 1a05B1 GLY 270 HA3 0.02 0.05 0.47 -0.51 4.01 4.05 1a05B1 ARG 271 H -0.00 0.06 -0.67 -0.55 8.46 7.30 1a05B1 ARG 271 HA 0.02 0.36 0.82 -0.75 4.34 4.79 1a05B1 ARG 271 HB2 -0.01 -0.07 -0.16 -0.04 1.90 1.62 1a05B1 ARG 271 HB3 -0.00 -0.08 -0.07 -0.04 1.80 1.60 1a05B1 ARG 271 HG2 0.02 0.16 -0.06 -0.04 1.67 1.75 1a05B1 ARG 271 HG3 0.02 0.00 -0.49 -0.04 1.67 1.15 1a05B1 ARG 271 HD2 0.01 0.06 -0.04 -0.04 3.22 3.20 1a05B1 ARG 271 HD3 0.00 -0.11 -0.02 -0.04 3.22 3.05 1a05B1 ALA 272 H 0.01 0.29 0.09 -0.55 8.40 8.25 1a05B1 ALA 272 HA -0.15 0.23 0.69 -0.75 4.34 4.36 1a05B1 ALA 272 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.31 1a05B1 MET 273 H -0.32 0.58 0.33 -0.55 8.47 8.51 1a05B1 MET 273 HA -0.01 0.23 1.02 -0.75 4.52 5.01 1a05B1 MET 273 HB2 -0.04 0.02 -0.10 -0.04 2.15 1.98 1a05B1 MET 273 HB3 -0.11 -0.02 0.04 -0.04 2.03 1.89 1a05B1 MET 273 HG2 -0.03 -0.02 -0.35 -0.04 2.63 2.18 1a05B1 MET 273 HG3 0.05 0.02 -0.23 -0.04 2.56 2.35 1a05B1 MET 273 HE3 -0.05 0.01 -0.17 -0.04 2.10 1.84 1a05B1 TYR 274 H 0.16 0.73 0.38 -0.55 8.29 9.02 1a05B1 TYR 274 HA 0.01 0.22 1.06 -0.75 4.56 5.10 1a05B1 TYR 274 HB2 0.03 -0.08 0.13 -0.04 3.06 3.09 1a05B1 TYR 274 HB3 0.03 0.06 0.08 -0.04 2.98 3.10 1a05B1 TYR 274 HD2 0.04 0.15 -0.02 -0.04 7.15 7.28 1a05B1 TYR 274 HE2 0.08 0.04 -0.24 -0.04 6.85 6.68 1a05B1 GLU 275 H 0.05 0.41 0.21 -0.55 8.60 8.72 1a05B1 GLU 275 HA 0.04 0.32 0.87 -0.75 4.29 4.76 1a05B1 GLU 275 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 1a05B1 GLU 275 HB3 0.01 -0.14 -0.22 -0.04 1.99 1.59 1a05B1 GLU 275 HG2 -0.03 -0.08 -0.15 -0.04 2.34 2.04 1a05B1 GLU 275 HG3 -0.03 0.15 -0.25 -0.04 2.34 2.18 1a05B1 PRO 276 HA -0.07 0.26 0.59 -0.51 4.44 4.71 1a05B1 PRO 276 HB2 -0.73 -0.09 0.09 -0.04 2.28 1.51 1a05B1 PRO 276 HB3 -0.08 -0.08 -0.09 -0.04 2.02 1.73 1a05B1 PRO 276 HG2 -0.38 -0.06 0.04 -0.04 2.03 1.60 1a05B1 PRO 276 HG3 -0.11 -0.07 0.08 -0.04 2.03 1.89 1a05B1 PRO 276 HD2 -0.04 0.33 0.38 -0.04 3.68 4.31 1a05B1 PRO 276 HD3 -0.01 0.05 0.21 -0.04 3.65 3.86 1a05B1 ILE 277 H -0.15 0.35 0.14 -0.55 8.25 8.04 1a05B1 ILE 277 HA -0.09 0.17 0.89 -0.75 4.18 4.40 1a05B1 ILE 277 HB -0.01 -0.07 0.11 -0.04 1.89 1.88 1a05B1 ILE 277 HG12 -0.00 0.19 -0.03 -0.04 1.49 1.61 1a05B1 ILE 277 HG13 0.01 -0.05 -0.03 -0.04 1.21 1.10 1a05B1 ILE 277 HG23 -0.02 0.02 -0.33 -0.04 0.93 0.56 1a05B1 ILE 277 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1a05B1 HIS 278 H -0.57 0.10 -0.07 -0.55 8.41 7.33 1a05B1 HIS 278 HA 0.02 0.26 0.84 -0.75 4.63 4.99 1a05B1 HIS 278 HB2 0.02 -0.07 0.04 -0.04 3.26 3.20 1a05B1 HIS 278 HB3 0.02 0.12 -0.15 -0.04 3.20 3.15 1a05B1 HIS 278 HD2 0.01 0.05 0.03 -0.04 6.97 7.02 1a05B1 HIS 278 HE1 0.02 -0.05 -0.10 -0.04 7.75 7.57 1a05B1 GLY 279 H -0.00 0.09 -0.10 -0.55 8.43 7.87 1a05B1 GLY 279 HA2 0.06 0.04 0.32 -0.51 4.01 3.93 1a05B1 GLY 279 HA3 0.10 0.14 0.60 -0.51 4.01 4.33 1a05B1 SER 280 H 0.08 0.18 0.06 -0.55 8.46 8.24 1a05B1 SER 280 HA 0.12 0.17 0.44 -0.75 4.49 4.46 1a05B1 SER 280 HB2 0.10 -0.07 -0.22 -0.04 3.95 3.71 1a05B1 SER 280 HB3 0.07 -0.07 -0.26 -0.04 3.93 3.63 1a05B1 ALA 281 H 0.07 0.18 -0.33 -0.55 8.40 7.78 1a05B1 ALA 281 HA 0.03 0.07 0.30 -0.75 4.34 3.99 1a05B1 ALA 281 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 1a05B1 PRO 282 HA 0.05 0.04 0.44 -0.51 4.44 4.47 1a05B1 PRO 282 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 1a05B1 PRO 282 HB3 0.04 0.02 0.13 -0.04 2.02 2.16 1a05B1 PRO 282 HG2 0.07 0.01 0.05 -0.04 2.03 2.12 1a05B1 PRO 282 HG3 0.11 0.09 -0.01 -0.04 2.03 2.18 1a05B1 PRO 282 HD2 0.04 0.15 0.09 -0.04 3.68 3.92 1a05B1 PRO 282 HD3 0.06 -0.01 -0.15 -0.04 3.65 3.52 1a05B1 ASP 283 H 0.02 0.08 -0.23 -0.55 8.40 7.72 1a05B1 ASP 283 HA 0.00 0.12 0.43 -0.75 4.63 4.43 1a05B1 ASP 283 HB2 -0.00 0.08 -0.00 -0.04 2.71 2.75 1a05B1 ASP 283 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 1a05B1 ILE 284 H 0.00 0.23 -0.19 -0.55 8.25 7.75 1a05B1 ILE 284 HA -0.00 0.27 0.80 -0.75 4.18 4.50 1a05B1 ILE 284 HB -0.01 -0.11 0.12 -0.04 1.89 1.84 1a05B1 ILE 284 HG12 -0.01 0.06 0.03 -0.04 1.49 1.53 1a05B1 ILE 284 HG13 -0.01 -0.07 -0.24 -0.04 1.21 0.84 1a05B1 ILE 284 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 1a05B1 ILE 284 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1a05B1 ALA 285 H 0.02 0.28 -0.37 -0.55 8.40 7.78 1a05B1 ALA 285 HA 0.02 -0.13 0.28 -0.75 4.34 3.76 1a05B1 ALA 285 HB3 0.04 0.06 0.07 -0.04 1.41 1.54 1a05B1 GLY 286 H 0.02 0.02 0.23 -0.55 8.43 8.16 1a05B1 GLY 286 HA2 0.02 -0.05 0.39 -0.51 4.01 3.85 1a05B1 GLY 286 HA3 0.02 0.16 0.44 -0.51 4.01 4.12 1a05B1 GLN 287 H 0.00 0.23 0.00 -0.55 8.47 8.16 1a05B1 GLN 287 HA 0.00 0.28 0.88 -0.75 4.36 4.77 1a05B1 GLN 287 HB2 -0.00 0.03 0.08 -0.04 2.15 2.22 1a05B1 GLN 287 HB3 -0.00 0.00 0.13 -0.04 2.02 2.10 1a05B1 GLN 287 HG2 0.00 0.02 -0.05 -0.04 2.40 2.34 1a05B1 GLN 287 HG3 0.00 0.11 -0.38 -0.04 2.39 2.08 1a05B1 GLN 287 HE21 -0.00 0.05 0.09 -0.04 6.97 7.07 1a05B1 GLN 287 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1a05B1 ASP 288 H 0.00 0.01 0.02 -0.55 8.40 7.88 1a05B1 ASP 288 HA -0.00 -0.04 0.36 -0.75 4.63 4.20 1a05B1 ASP 288 HB2 0.00 0.07 -0.16 -0.04 2.71 2.58 1a05B1 ASP 288 HB3 -0.00 0.29 0.17 -0.04 2.70 3.12 1a05B1 LYS 289 H -0.01 -0.04 -0.12 -0.55 8.42 7.69 1a05B1 LYS 289 HA -0.01 0.24 0.87 -0.75 4.32 4.66 1a05B1 LYS 289 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 1a05B1 LYS 289 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.70 1a05B1 LYS 289 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 1a05B1 LYS 289 HG3 -0.01 0.13 -0.19 -0.04 1.46 1.35 1a05B1 LYS 289 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1a05B1 LYS 289 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1a05B1 LYS 289 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1a05B1 LYS 289 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1a05B1 ALA 290 H -0.02 -0.10 0.07 -0.55 8.40 7.80 1a05B1 ALA 290 HA -0.07 0.04 0.35 -0.75 4.34 3.91 1a05B1 ALA 290 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 1a05B1 ASN 291 H -0.11 0.10 0.16 -0.55 8.53 8.14 1a05B1 ASN 291 HA -0.04 0.18 0.60 -0.75 4.76 4.75 1a05B1 ASN 291 HB2 -0.06 -0.03 0.14 -0.04 2.88 2.89 1a05B1 ASN 291 HB3 -0.07 -0.01 0.25 -0.04 2.79 2.91 1a05B1 ASN 291 HD21 -0.08 0.11 -0.13 -0.04 7.03 6.89 1a05B1 ASN 291 HD22 -0.05 -0.08 -0.09 -0.04 7.74 7.47 1a05B1 PRO 292 HA 0.05 0.11 0.72 -0.51 4.44 4.82 1a05B1 PRO 292 HB2 0.02 0.01 0.11 -0.04 2.28 2.37 1a05B1 PRO 292 HB3 0.02 -0.03 0.08 -0.04 2.02 2.04 1a05B1 PRO 292 HG2 0.00 0.07 -0.10 -0.04 2.03 1.95 1a05B1 PRO 292 HG3 0.00 0.20 0.09 -0.04 2.03 2.28 1a05B1 PRO 292 HD2 -0.02 0.08 0.23 -0.04 3.68 3.94 1a05B1 PRO 292 HD3 -0.01 0.37 0.29 -0.04 3.65 4.26 1a05B1 LEU 293 H -0.00 0.11 -0.23 -0.55 8.37 7.71 1a05B1 LEU 293 HA 0.01 0.04 0.33 -0.75 4.35 3.98 1a05B1 LEU 293 HB2 -0.06 0.09 0.05 -0.04 1.64 1.68 1a05B1 LEU 293 HB3 -0.08 0.09 0.01 -0.04 1.64 1.63 1a05B1 LEU 293 HG -0.04 -0.12 0.02 -0.04 1.64 1.47 1a05B1 LEU 293 HD13 -0.12 0.03 -0.02 -0.04 0.93 0.78 1a05B1 LEU 293 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1a05B1 ALA 294 H 0.07 0.28 -0.19 -0.55 8.40 8.02 1a05B1 ALA 294 HA 0.07 0.24 0.03 -0.75 4.34 3.92 1a05B1 ALA 294 HB3 0.13 0.06 -0.28 -0.04 1.41 1.28 1a05B1 THR 295 H 0.09 0.13 -0.27 -0.55 8.28 7.69 1a05B1 THR 295 HA 0.05 0.11 0.37 -0.75 4.39 4.17 1a05B1 THR 295 HB 0.06 0.15 0.04 -0.04 4.32 4.52 1a05B1 THR 295 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.12 1a05B1 ILE 296 H 0.04 0.43 -0.12 -0.55 8.25 8.05 1a05B1 ILE 296 HA 0.02 0.02 0.44 -0.75 4.18 3.91 1a05B1 ILE 296 HB 0.03 0.08 0.11 -0.04 1.89 2.07 1a05B1 ILE 296 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 1a05B1 ILE 296 HG13 0.03 0.11 -0.03 -0.04 1.21 1.28 1a05B1 ILE 296 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1a05B1 ILE 296 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.64 1a05B1 LEU 297 H 0.05 0.60 -0.22 -0.55 8.37 8.25 1a05B1 LEU 297 HA 0.06 0.02 0.37 -0.75 4.35 4.05 1a05B1 LEU 297 HB2 0.09 0.14 0.11 -0.04 1.64 1.93 1a05B1 LEU 297 HB3 0.11 -0.01 0.06 -0.04 1.64 1.76 1a05B1 LEU 297 HG 0.09 -0.02 0.04 -0.04 1.64 1.71 1a05B1 LEU 297 HD13 0.23 0.02 0.02 -0.04 0.93 1.16 1a05B1 LEU 297 HD23 0.14 -0.01 -0.00 -0.04 0.89 0.97 1a05B1 SER 298 H 0.06 0.20 -0.69 -0.55 8.46 7.48 1a05B1 SER 298 HA 0.12 0.07 0.55 -0.75 4.49 4.48 1a05B1 SER 298 HB2 0.07 0.16 0.08 -0.04 3.95 4.23 1a05B1 SER 298 HB3 0.16 -0.04 -0.02 -0.04 3.93 3.99 1a05B1 VAL 299 H 0.01 0.45 -0.19 -0.55 8.24 7.96 1a05B1 VAL 299 HA -0.13 0.02 0.45 -0.75 4.13 3.72 1a05B1 VAL 299 HB -0.00 0.23 0.21 -0.04 2.12 2.52 1a05B1 VAL 299 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 1a05B1 VAL 299 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1a05B1 ALA 300 H 0.01 0.39 -0.27 -0.55 8.40 7.98 1a05B1 ALA 300 HA 0.00 0.01 0.40 -0.75 4.34 4.00 1a05B1 ALA 300 HB3 0.04 0.09 0.09 -0.04 1.41 1.59 1a05B1 MET 301 H 0.01 0.34 -0.41 -0.55 8.47 7.87 1a05B1 MET 301 HA 0.09 0.03 0.39 -0.75 4.52 4.28 1a05B1 MET 301 HB2 0.21 0.19 0.13 -0.04 2.15 2.64 1a05B1 MET 301 HB3 0.43 -0.06 -0.05 -0.04 2.03 2.31 1a05B1 MET 301 HG2 0.17 -0.04 -0.02 -0.04 2.63 2.70 1a05B1 MET 301 HG3 0.12 0.22 0.05 -0.04 2.56 2.92 1a05B1 MET 301 HE3 0.13 -0.01 -0.08 -0.04 2.10 2.10 1a05B1 MET 302 H -0.39 0.38 -0.41 -0.55 8.47 7.50 1a05B1 MET 302 HA -0.85 0.03 0.41 -0.75 4.52 3.35 1a05B1 MET 302 HB2 -1.41 0.06 0.06 -0.04 2.15 0.83 1a05B1 MET 302 HB3 -0.40 0.18 0.11 -0.04 2.03 1.88 1a05B1 MET 302 HG2 -0.20 -0.07 -0.24 -0.04 2.63 2.08 1a05B1 MET 302 HG3 -0.32 0.00 -0.07 -0.04 2.56 2.13 1a05B1 MET 302 HE3 -0.11 -0.01 -0.10 -0.04 2.10 1.85 1a05B1 LEU 303 H -0.13 0.54 -0.19 -0.55 8.37 8.05 1a05B1 LEU 303 HA -0.04 0.00 0.31 -0.75 4.35 3.87 1a05B1 LEU 303 HB2 -0.00 0.14 0.09 -0.04 1.64 1.83 1a05B1 LEU 303 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 1a05B1 LEU 303 HG -0.05 0.19 -0.02 -0.04 1.64 1.72 1a05B1 LEU 303 HD13 0.07 -0.02 -0.20 -0.04 0.93 0.73 1a05B1 LEU 303 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1a05B1 ARG 304 H -0.08 0.41 -0.40 -0.55 8.46 7.84 1a05B1 ARG 304 HA -0.08 -0.08 0.28 -0.75 4.34 3.71 1a05B1 ARG 304 HB2 -0.11 -0.04 0.03 -0.04 1.90 1.73 1a05B1 ARG 304 HB3 -0.22 0.13 0.12 -0.04 1.80 1.79 1a05B1 ARG 304 HG2 -0.83 0.06 -0.33 -0.04 1.67 0.53 1a05B1 ARG 304 HG3 -0.22 -0.07 -0.05 -0.04 1.67 1.29 1a05B1 ARG 304 HD2 -0.21 0.02 -0.05 -0.04 3.22 2.94 1a05B1 ARG 304 HD3 -0.18 0.01 -0.07 -0.04 3.22 2.94 1a05B1 HIS 305 H -0.03 0.67 0.01 -0.55 8.41 8.52 1a05B1 HIS 305 HA 0.06 0.14 0.71 -0.75 4.63 4.79 1a05B1 HIS 305 HB2 0.28 0.06 0.04 -0.04 3.26 3.60 1a05B1 HIS 305 HB3 0.13 -0.03 0.03 -0.04 3.20 3.29 1a05B1 HIS 305 HD2 0.16 0.02 0.03 -0.04 6.97 7.14 1a05B1 HIS 305 HE1 0.04 -0.00 -0.06 -0.04 7.75 7.68 1a05B1 SER 306 H 0.06 0.45 -0.09 -0.55 8.46 8.34 1a05B1 SER 306 HA 0.11 0.26 1.02 -0.75 4.49 5.12 1a05B1 SER 306 HB2 0.07 -0.01 0.06 -0.04 3.95 4.03 1a05B1 SER 306 HB3 0.10 0.03 -0.14 -0.04 3.93 3.88 1a05B1 LEU 307 H -0.01 0.44 0.10 -0.55 8.37 8.36 1a05B1 LEU 307 HA 0.01 0.19 0.53 -0.75 4.35 4.33 1a05B1 LEU 307 HB2 -0.02 -0.04 0.03 -0.04 1.64 1.56 1a05B1 LEU 307 HB3 -0.02 0.02 0.06 -0.04 1.64 1.65 1a05B1 LEU 307 HG -0.04 0.03 -0.17 -0.04 1.64 1.42 1a05B1 LEU 307 HD13 -0.06 -0.03 -0.15 -0.04 0.93 0.65 1a05B1 LEU 307 HD23 -0.01 0.02 -0.24 -0.04 0.89 0.63 1a05B1 ASN 308 H 0.02 0.08 -0.51 -0.55 8.53 7.57 1a05B1 ASN 308 HA 0.01 0.04 0.27 -0.75 4.76 4.33 1a05B1 ASN 308 HB2 0.02 0.05 -0.17 -0.04 2.88 2.74 1a05B1 ASN 308 HB3 0.02 0.15 0.06 -0.04 2.79 2.98 1a05B1 ASN 308 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 1a05B1 ASN 308 HD22 0.02 0.03 0.01 -0.04 7.74 7.77 1a05B1 ALA 309 H 0.02 0.89 -0.13 -0.55 8.40 8.63 1a05B1 ALA 309 HA 0.12 0.22 0.82 -0.75 4.34 4.74 1a05B1 ALA 309 HB3 0.12 0.00 -0.02 -0.04 1.41 1.47 1a05B1 GLU 310 H 0.03 0.26 -0.21 -0.55 8.60 8.13 1a05B1 GLU 310 HA -0.01 0.02 0.30 -0.75 4.29 3.84 1a05B1 GLU 310 HB2 -0.02 0.07 0.07 -0.04 2.09 2.18 1a05B1 GLU 310 HB3 -0.00 0.06 0.08 -0.04 1.99 2.08 1a05B1 GLU 310 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.27 1a05B1 GLU 310 HG3 -0.03 -0.03 -0.37 -0.04 2.34 1.87 1a05B1 PRO 311 HA -0.11 0.08 0.47 -0.51 4.44 4.37 1a05B1 PRO 311 HB2 -0.32 0.07 -0.05 -0.04 2.28 1.94 1a05B1 PRO 311 HB3 -0.11 0.05 0.08 -0.04 2.02 1.99 1a05B1 PRO 311 HG2 0.10 0.00 -0.03 -0.04 2.03 2.05 1a05B1 PRO 311 HG3 0.02 0.11 0.02 -0.04 2.03 2.14 1a05B1 PRO 311 HD2 0.06 0.04 -0.09 -0.04 3.68 3.65 1a05B1 PRO 311 HD3 0.00 0.15 0.06 -0.04 3.65 3.82 1a05B1 TRP 312 H 0.17 0.22 -0.37 -0.55 7.97 7.45 1a05B1 TRP 312 HA -0.01 0.08 0.56 -0.75 4.62 4.49 1a05B1 TRP 312 HB2 -0.02 0.10 0.07 -0.04 3.23 3.33 1a05B1 TRP 312 HB3 -0.02 -0.03 0.02 -0.04 3.23 3.15 1a05B1 TRP 312 HD1 -0.01 0.01 -0.02 -0.04 7.22 7.17 1a05B1 TRP 312 HE1 0.01 0.05 -0.03 -0.04 10.20 10.20 1a05B1 TRP 312 HE3 -0.02 -0.06 0.03 -0.04 7.59 7.50 1a05B1 TRP 312 HZ2 0.01 0.06 -0.11 -0.04 7.44 7.36 1a05B1 TRP 312 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.06 1a05B1 TRP 312 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.10 1a05B1 ALA 313 H 0.09 0.42 -0.17 -0.55 8.40 8.20 1a05B1 ALA 313 HA 0.06 -0.01 0.49 -0.75 4.34 4.13 1a05B1 ALA 313 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 1a05B1 GLN 314 H -0.02 0.58 -0.11 -0.55 8.47 8.37 1a05B1 GLN 314 HA -0.01 0.03 0.37 -0.75 4.36 3.99 1a05B1 GLN 314 HB2 -0.08 0.17 0.14 -0.04 2.15 2.34 1a05B1 GLN 314 HB3 -0.05 -0.04 0.00 -0.04 2.02 1.89 1a05B1 GLN 314 HG2 -0.03 -0.03 0.00 -0.04 2.40 2.30 1a05B1 GLN 314 HG3 -0.04 0.21 0.05 -0.04 2.39 2.58 1a05B1 GLN 314 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1a05B1 GLN 314 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 1a05B1 ARG 315 H -0.08 0.38 -0.23 -0.55 8.46 7.98 1a05B1 ARG 315 HA -0.07 0.04 0.47 -0.75 4.34 4.03 1a05B1 ARG 315 HB2 -0.09 0.04 0.14 -0.04 1.90 1.95 1a05B1 ARG 315 HB3 -0.09 0.04 0.02 -0.04 1.80 1.73 1a05B1 ARG 315 HG2 -0.27 -0.02 0.04 -0.04 1.67 1.39 1a05B1 ARG 315 HG3 -0.34 0.19 0.11 -0.04 1.67 1.59 1a05B1 ARG 315 HD2 -1.58 -0.06 -0.07 -0.04 3.22 1.46 1a05B1 ARG 315 HD3 -0.86 0.05 -0.01 -0.04 3.22 2.35 1a05B1 VAL 316 H 0.07 0.45 -0.29 -0.55 8.24 7.91 1a05B1 VAL 316 HA 0.07 0.06 0.44 -0.75 4.13 3.95 1a05B1 VAL 316 HB 0.06 0.15 0.15 -0.04 2.12 2.44 1a05B1 VAL 316 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.80 1a05B1 VAL 316 HG23 0.12 0.07 0.01 -0.04 0.95 1.11 1a05B1 GLU 317 H 0.04 0.46 -0.18 -0.55 8.60 8.38 1a05B1 GLU 317 HA 0.08 -0.02 0.36 -0.75 4.29 3.96 1a05B1 GLU 317 HB2 0.02 0.12 0.18 -0.04 2.09 2.37 1a05B1 GLU 317 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 1a05B1 GLU 317 HG2 0.06 -0.05 0.02 -0.04 2.34 2.34 1a05B1 GLU 317 HG3 0.04 0.08 0.08 -0.04 2.34 2.50 1a05B1 ALA 318 H 0.01 0.63 -0.14 -0.55 8.40 8.35 1a05B1 ALA 318 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 1a05B1 ALA 318 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1a05B1 ALA 319 H 0.03 0.45 -0.36 -0.55 8.40 7.98 1a05B1 ALA 319 HA 0.03 0.11 0.45 -0.75 4.34 4.18 1a05B1 ALA 319 HB3 0.04 0.05 0.00 -0.04 1.41 1.46 1a05B1 VAL 320 H 0.06 0.46 -0.22 -0.55 8.24 7.99 1a05B1 VAL 320 HA 0.03 -0.01 0.47 -0.75 4.13 3.86 1a05B1 VAL 320 HB 0.13 0.20 0.14 -0.04 2.12 2.55 1a05B1 VAL 320 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.84 1a05B1 VAL 320 HG23 0.05 0.03 -0.01 -0.04 0.95 0.97 1a05B1 GLN 321 H 0.11 0.39 -0.24 -0.55 8.47 8.18 1a05B1 GLN 321 HA 0.20 0.00 0.47 -0.75 4.36 4.29 1a05B1 GLN 321 HB2 0.12 0.08 0.14 -0.04 2.15 2.44 1a05B1 GLN 321 HB3 0.06 0.18 0.18 -0.04 2.02 2.40 1a05B1 GLN 321 HG2 0.04 0.02 0.01 -0.04 2.40 2.43 1a05B1 GLN 321 HG3 0.06 -0.03 -0.11 -0.04 2.39 2.27 1a05B1 GLN 321 HE21 -0.02 -0.04 0.05 -0.04 6.97 6.91 1a05B1 GLN 321 HE22 -0.03 0.06 0.02 -0.04 7.69 7.70 1a05B1 ARG 322 H 0.05 0.55 -0.10 -0.55 8.46 8.40 1a05B1 ARG 322 HA 0.03 -0.01 0.38 -0.75 4.34 3.98 1a05B1 ARG 322 HB2 0.02 0.13 0.26 -0.04 1.90 2.27 1a05B1 ARG 322 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 1a05B1 ARG 322 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 1a05B1 ARG 322 HG3 0.01 0.10 0.05 -0.04 1.67 1.79 1a05B1 ARG 322 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1a05B1 ARG 322 HD3 0.01 -0.07 0.06 -0.04 3.22 3.18 1a05B1 VAL 323 H 0.03 0.54 -0.26 -0.55 8.24 7.99 1a05B1 VAL 323 HA 0.01 -0.01 0.35 -0.75 4.13 3.73 1a05B1 VAL 323 HB 0.00 0.14 0.13 -0.04 2.12 2.35 1a05B1 VAL 323 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1a05B1 VAL 323 HG23 0.01 0.06 -0.11 -0.04 0.95 0.87 1a05B1 LEU 324 H 0.02 0.40 -0.31 -0.55 8.37 7.94 1a05B1 LEU 324 HA -0.01 0.12 0.50 -0.75 4.35 4.20 1a05B1 LEU 324 HB2 0.07 0.15 0.19 -0.04 1.64 2.01 1a05B1 LEU 324 HB3 0.03 -0.08 0.03 -0.04 1.64 1.57 1a05B1 LEU 324 HG -0.07 0.22 0.11 -0.04 1.64 1.86 1a05B1 LEU 324 HD13 -0.16 -0.04 -0.01 -0.04 0.93 0.68 1a05B1 LEU 324 HD23 -0.10 0.00 0.01 -0.04 0.89 0.77 1a05B1 ASP 325 H 0.03 0.54 -0.05 -0.55 8.40 8.38 1a05B1 ASP 325 HA 0.03 0.01 0.47 -0.75 4.63 4.38 1a05B1 ASP 325 HB2 0.02 0.15 0.16 -0.04 2.71 3.00 1a05B1 ASP 325 HB3 0.02 -0.06 0.04 -0.04 2.70 2.65 1a05B1 GLN 326 H 0.01 0.44 -0.30 -0.55 8.47 8.08 1a05B1 GLN 326 HA 0.01 0.02 0.44 -0.75 4.36 4.08 1a05B1 GLN 326 HB2 0.01 0.14 0.10 -0.04 2.15 2.35 1a05B1 GLN 326 HB3 0.01 -0.09 0.07 -0.04 2.02 1.97 1a05B1 GLN 326 HG2 0.01 -0.07 0.01 -0.04 2.40 2.31 1a05B1 GLN 326 HG3 0.01 0.24 0.03 -0.04 2.39 2.63 1a05B1 GLN 326 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 1a05B1 GLN 326 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 1a05B1 GLY 327 H 0.01 0.34 -0.76 -0.55 8.43 7.47 1a05B1 GLY 327 HA2 0.00 0.08 0.26 -0.51 4.01 3.85 1a05B1 GLY 327 HA3 0.00 0.03 0.49 -0.51 4.01 4.02 1a05B1 LEU 328 H -0.00 0.43 -0.01 -0.55 8.37 8.24 1a05B1 LEU 328 HA -0.01 0.05 0.61 -0.75 4.35 4.25 1a05B1 LEU 328 HB2 -0.01 0.06 0.03 -0.04 1.64 1.69 1a05B1 LEU 328 HB3 -0.01 -0.13 -0.06 -0.04 1.64 1.40 1a05B1 LEU 328 HG 0.00 0.09 -0.14 -0.04 1.64 1.55 1a05B1 LEU 328 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1a05B1 LEU 328 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.73 1a05B1 ARG 329 H -0.01 0.20 0.11 -0.55 8.46 8.21 1a05B1 ARG 329 HA -0.03 0.09 0.81 -0.75 4.34 4.46 1a05B1 ARG 329 HB2 -0.01 0.18 0.04 -0.04 1.90 2.07 1a05B1 ARG 329 HB3 -0.02 0.02 -0.29 -0.04 1.80 1.47 1a05B1 ARG 329 HG2 -0.01 -0.02 -0.79 -0.04 1.67 0.81 1a05B1 ARG 329 HG3 -0.01 -0.04 -0.10 -0.04 1.67 1.48 1a05B1 ARG 329 HD2 -0.02 0.30 -0.06 -0.04 3.22 3.40 1a05B1 ARG 329 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 1a05B1 THR 330 H -0.03 0.09 0.09 -0.55 8.28 7.88 1a05B1 THR 330 HA -0.02 0.39 0.77 -0.75 4.39 4.78 1a05B1 THR 330 HB -0.03 0.06 0.08 -0.04 4.32 4.39 1a05B1 THR 330 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.12 1a05B1 ALA 331 H -0.02 0.23 0.15 -0.55 8.40 8.22 1a05B1 ALA 331 HA -0.01 0.15 0.29 -0.75 4.34 4.01 1a05B1 ALA 331 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1a05B1 ASP 332 H -0.03 0.01 -0.19 -0.55 8.40 7.64 1a05B1 ASP 332 HA -0.02 0.12 0.36 -0.75 4.63 4.34 1a05B1 ASP 332 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 1a05B1 ASP 332 HB3 -0.04 -0.07 0.09 -0.04 2.70 2.64 1a05B1 ILE 333 H -0.03 0.20 -0.25 -0.55 8.25 7.62 1a05B1 ILE 333 HA -0.02 0.25 0.90 -0.75 4.18 4.56 1a05B1 ILE 333 HB -0.04 0.07 0.16 -0.04 1.89 2.04 1a05B1 ILE 333 HG12 -0.05 -0.19 0.01 -0.04 1.49 1.23 1a05B1 ILE 333 HG13 -0.04 0.14 -0.03 -0.04 1.21 1.23 1a05B1 ILE 333 HG23 -0.05 -0.03 -0.09 -0.04 0.93 0.72 1a05B1 ILE 333 HD13 -0.08 -0.00 0.02 -0.04 0.88 0.78 1a05B1 ALA 334 H -0.02 0.32 -0.32 -0.55 8.40 7.84 1a05B1 ALA 334 HA -0.01 0.11 0.77 -0.75 4.34 4.46 1a05B1 ALA 334 HB3 -0.01 0.01 -0.17 -0.04 1.41 1.20 1a05B1 ALA 335 H -0.00 0.12 0.10 -0.55 8.40 8.07 1a05B1 ALA 335 HA -0.00 0.11 0.48 -0.75 4.34 4.18 1a05B1 ALA 335 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1a05B1 PRO 336 HA -0.00 -0.00 0.48 -0.51 4.44 4.41 1a05B1 PRO 336 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1a05B1 PRO 336 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1a05B1 PRO 336 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1a05B1 PRO 336 HG3 -0.00 0.06 0.08 -0.04 2.03 2.14 1a05B1 PRO 336 HD2 0.00 0.08 0.19 -0.04 3.68 3.90 1a05B1 PRO 336 HD3 0.00 0.19 0.22 -0.04 3.65 4.01 1a05B1 GLY 337 H -0.00 0.12 0.18 -0.55 8.43 8.18 1a05B1 GLY 337 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.76 1a05B1 GLY 337 HA3 -0.00 0.07 0.48 -0.51 4.01 4.05 1a05B1 THR 338 H -0.00 0.32 -0.17 -0.55 8.28 7.88 1a05B1 THR 338 HA -0.00 0.13 0.70 -0.75 4.39 4.46 1a05B1 THR 338 HB -0.00 0.23 0.06 -0.04 4.32 4.57 1a05B1 THR 338 HG23 -0.00 0.04 0.02 -0.04 1.22 1.25 1a05B1 PRO 339 HA -0.00 -0.03 0.51 -0.51 4.44 4.41 1a05B1 PRO 339 HB2 -0.00 0.08 0.08 -0.04 2.28 2.40 1a05B1 PRO 339 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.02 1a05B1 PRO 339 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 1a05B1 PRO 339 HG3 -0.00 0.00 0.07 -0.04 2.03 2.07 1a05B1 PRO 339 HD2 -0.00 0.15 0.24 -0.04 3.68 4.03 1a05B1 PRO 339 HD3 -0.00 0.15 0.23 -0.04 3.65 4.00 1a05B1 VAL 340 H -0.00 0.13 0.21 -0.55 8.24 8.02 1a05B1 VAL 340 HA -0.01 0.49 1.01 -0.75 4.13 4.87 1a05B1 VAL 340 HB -0.01 -0.08 0.09 -0.04 2.12 2.09 1a05B1 VAL 340 HG13 -0.01 -0.06 -0.14 -0.04 0.97 0.72 1a05B1 VAL 340 HG23 -0.01 0.07 -0.26 -0.04 0.95 0.71 1a05B1 ILE 341 H -0.01 0.66 0.27 -0.55 8.25 8.62 1a05B1 ILE 341 HA -0.01 0.17 0.99 -0.75 4.18 4.58 1a05B1 ILE 341 HB -0.01 -0.13 0.04 -0.04 1.89 1.75 1a05B1 ILE 341 HG12 -0.01 0.07 -0.19 -0.04 1.49 1.32 1a05B1 ILE 341 HG13 -0.01 0.02 -0.29 -0.04 1.21 0.89 1a05B1 ILE 341 HG23 -0.00 0.03 -0.15 -0.04 0.93 0.76 1a05B1 ILE 341 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.62 1a05B1 GLY 342 H -0.01 0.05 0.16 -0.55 8.43 8.09 1a05B1 GLY 342 HA2 -0.01 0.27 0.67 -0.51 4.01 4.43 1a05B1 GLY 342 HA3 -0.01 -0.02 0.47 -0.51 4.01 3.95 1a05B1 THR 343 H -0.01 0.47 0.11 -0.55 8.28 8.30 1a05B1 THR 343 HA -0.01 0.21 0.37 -0.75 4.39 4.21 1a05B1 THR 343 HB -0.00 -0.12 0.09 -0.04 4.32 4.25 1a05B1 THR 343 HG23 0.00 0.01 -0.20 -0.04 1.22 1.00 1a05B1 LYS 344 H -0.00 0.10 0.02 -0.55 8.42 7.99 1a05B1 LYS 344 HA 0.00 0.09 0.40 -0.75 4.32 4.06 1a05B1 LYS 344 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 1a05B1 LYS 344 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 1a05B1 LYS 344 HG2 0.00 0.04 -0.16 -0.04 1.46 1.30 1a05B1 LYS 344 HG3 0.00 0.01 0.00 -0.04 1.46 1.44 1a05B1 LYS 344 HD2 0.00 0.05 -0.03 -0.04 1.69 1.68 1a05B1 LYS 344 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1a05B1 LYS 344 HE2 0.00 -0.08 0.03 -0.04 2.99 2.90 1a05B1 LYS 344 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1a05B1 ALA 345 H -0.00 0.06 -0.25 -0.55 8.40 7.66 1a05B1 ALA 345 HA -0.00 0.08 0.37 -0.75 4.34 4.04 1a05B1 ALA 345 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 1a05B1 MET 346 H -0.00 0.48 -0.30 -0.55 8.47 8.09 1a05B1 MET 346 HA -0.01 0.06 0.35 -0.75 4.52 4.17 1a05B1 MET 346 HB2 -0.01 0.08 -0.01 -0.04 2.15 2.17 1a05B1 MET 346 HB3 -0.01 0.10 0.12 -0.04 2.03 2.21 1a05B1 MET 346 HG2 -0.02 -0.09 -0.03 -0.04 2.63 2.45 1a05B1 MET 346 HG3 -0.01 -0.03 -0.18 -0.04 2.56 2.30 1a05B1 MET 346 HE3 -0.03 0.04 -0.30 -0.04 2.10 1.77 1a05B1 GLY 347 H 0.00 0.39 -0.29 -0.55 8.43 7.98 1a05B1 GLY 347 HA2 0.01 0.04 0.40 -0.51 4.01 3.94 1a05B1 GLY 347 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1a05B1 ALA 348 H 0.00 0.40 -0.11 -0.55 8.40 8.15 1a05B1 ALA 348 HA 0.00 0.03 0.44 -0.75 4.34 4.06 1a05B1 ALA 348 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 1a05B1 ALA 349 H 0.00 0.55 -0.19 -0.55 8.40 8.22 1a05B1 ALA 349 HA 0.01 0.02 0.38 -0.75 4.34 3.99 1a05B1 ALA 349 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1a05B1 VAL 350 H 0.01 0.36 -0.31 -0.55 8.24 7.75 1a05B1 VAL 350 HA 0.02 0.12 0.31 -0.75 4.13 3.82 1a05B1 VAL 350 HB 0.02 0.08 0.08 -0.04 2.12 2.26 1a05B1 VAL 350 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.77 1a05B1 VAL 350 HG23 0.01 0.08 0.01 -0.04 0.95 1.00 1a05B1 VAL 351 H 0.02 0.39 -0.20 -0.55 8.24 7.90 1a05B1 VAL 351 HA 0.03 0.03 0.30 -0.75 4.13 3.74 1a05B1 VAL 351 HB 0.01 0.08 0.11 -0.04 2.12 2.28 1a05B1 VAL 351 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1a05B1 VAL 351 HG23 0.01 0.07 -0.13 -0.04 0.95 0.86 1a05B1 ASN 352 H 0.02 0.62 -0.20 -0.55 8.53 8.42 1a05B1 ASN 352 HA 0.02 -0.01 0.49 -0.75 4.76 4.50 1a05B1 ASN 352 HB2 0.01 0.10 0.16 -0.04 2.88 3.12 1a05B1 ASN 352 HB3 0.01 -0.05 0.04 -0.04 2.79 2.76 1a05B1 ASN 352 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.84 1a05B1 ASN 352 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1a05B1 ALA 353 H 0.02 0.70 -0.11 -0.55 8.40 8.47 1a05B1 ALA 353 HA 0.02 -0.02 0.33 -0.75 4.34 3.92 1a05B1 ALA 353 HB3 0.02 -0.02 0.15 -0.04 1.41 1.52 1a05B1 LEU 354 H 0.04 0.24 -1.01 -0.55 8.37 7.10 1a05B1 LEU 354 HA 0.05 0.07 0.51 -0.75 4.35 4.22 1a05B1 LEU 354 HB2 0.07 0.40 0.13 -0.04 1.64 2.19 1a05B1 LEU 354 HB3 0.12 -0.11 -0.09 -0.04 1.64 1.53 1a05B1 LEU 354 HG 0.15 -0.08 -0.06 -0.04 1.64 1.61 1a05B1 LEU 354 HD13 0.16 0.00 -0.12 -0.04 0.93 0.94 1a05B1 LEU 354 HD23 0.07 -0.04 -0.13 -0.04 0.89 0.75 1a05B1 ASN 355 H 0.03 0.53 -0.14 -0.55 8.53 8.40 1a05B1 ASN 355 HA 0.03 0.02 0.34 -0.75 4.76 4.39 1a05B1 ASN 355 HB2 0.01 0.11 -0.17 -0.04 2.88 2.79 1a05B1 ASN 355 HB3 0.01 -0.06 0.18 -0.04 2.79 2.88 1a05B1 ASN 355 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.89 1a05B1 ASN 355 HD22 0.00 0.03 -0.15 -0.04 7.74 7.59 1a05B1 LEU 356 H 0.05 0.04 -0.10 -0.55 8.37 7.81 1a05B1 LEU 356 HA 0.09 0.19 0.52 -0.75 4.35 4.41 1a05B1 LEU 356 HB2 0.05 -0.04 0.02 -0.04 1.64 1.64 1a05B1 LEU 356 HB3 0.09 -0.12 0.16 -0.04 1.64 1.72 1a05B1 LEU 356 HG 0.11 -0.01 -0.21 -0.04 1.64 1.48 1a05B1 LEU 356 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1a05B1 LEU 356 HD23 0.30 0.02 -0.08 -0.04 0.89 1.10 1a05B1 LYS 357 H 0.06 0.15 0.04 -0.55 8.42 8.11 1a05B1 LYS 357 HA 0.03 0.08 0.16 -0.75 4.32 3.84 1a05B1 LYS 357 HB2 0.03 0.28 -0.11 -0.04 1.87 2.03 1a05B1 LYS 357 HB3 0.04 -0.01 -0.05 -0.04 1.79 1.73 1a05B1 LYS 357 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1a05B1 LYS 357 HG3 0.02 -0.00 0.07 -0.04 1.46 1.50 1a05B1 LYS 357 HD2 0.02 0.06 -0.00 -0.04 1.69 1.73 1a05B1 LYS 357 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 1a05B1 LYS 357 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1a05B1 LYS 357 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97