============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 8 1.000 31.891 7.707 39.025 -99.200 -91.000 HIS 12 0.900 33.759 4.055 40.084 -99.200 -91.000 HIS 15 0.900 29.146 3.498 28.777 -99.200 -91.000 TYR 17 0.840 25.284 -4.916 22.735 -99.200 -91.000 TYR 27 0.840 35.261 7.838 20.547 -99.200 -91.000 TRP 52 1.040 22.201 0.972 18.698 -99.200 -91.000 TRP6 52 1.020 22.856 0.995 20.965 -99.200 -91.000 TRP 53 1.040 17.021 -0.148 14.903 -99.200 -91.000 TRP6 53 1.020 16.610 -1.001 12.739 -99.200 -91.000 HIS 57 0.900 10.784 13.032 13.286 -99.200 -91.000 TYR 59 0.840 20.578 13.022 17.462 -99.200 -91.000 HIS 61 0.900 12.113 18.540 14.208 -99.200 -91.000 HIS 77 0.900 4.409 9.620 35.442 -99.200 -91.000 PHE 80 1.000 -2.657 6.012 31.069 -99.200 -91.000 HIS 85 0.900 -1.607 11.457 30.440 -99.200 -91.000 PHE 107 1.000 -0.054 -2.692 29.039 -99.200 -91.000 TYR 126 0.840 -7.049 -15.421 21.986 -99.200 -91.000 TRP 127 1.040 -3.839 -19.322 22.284 -99.200 -91.000 TRP6 127 1.020 -5.556 -19.962 20.805 -99.200 -91.000 PHE 137 1.000 4.706 -17.151 23.191 -99.200 -91.000 PHE 140 1.000 10.525 -16.619 10.162 -99.200 -91.000 TYR 144 0.840 17.172 -8.144 20.628 -99.200 -91.000 HIS 145 0.900 11.029 -11.239 18.318 -99.200 -91.000 PHE 149 1.000 16.028 -14.041 33.098 -99.200 -91.000 PHE 161 1.000 13.955 -20.755 19.276 -99.200 -91.000 TRP 172 1.040 7.788 -18.440 -2.348 -99.200 -91.000 TRP6 172 1.020 8.054 -18.110 -0.035 -99.200 -91.000 PHE 180 1.000 6.058 -21.158 9.982 -99.200 -91.000 HIS 187 0.900 5.794 -29.352 18.575 -99.200 -91.000 HIS 189 0.900 -0.440 -30.564 19.934 -99.200 -91.000 TYR 209 0.840 11.399 -12.025 6.767 -99.200 -91.000 HIS 210 0.900 9.349 -12.745 -1.797 -99.200 -91.000 TRP 213 1.040 9.781 -16.861 4.437 -99.200 -91.000 TRP6 213 1.020 9.142 -18.796 5.634 -99.200 -91.000 PHE 237 1.000 6.023 4.605 14.868 -99.200 -91.000 PHE 244 1.000 3.111 1.439 11.643 -99.200 -91.000 HIS 248 0.900 7.897 -3.383 2.438 -99.200 -91.000 PHE 285 1.000 -1.683 -7.871 29.360 -99.200 -91.000 HIS 287 0.900 3.282 -6.163 31.705 -99.200 -91.000 PHE 291 1.000 8.136 6.728 36.328 -99.200 -91.000 TRP 313 1.040 6.738 9.115 6.157 -99.200 -91.000 TRP6 313 1.020 6.838 6.940 5.256 -99.200 -91.000 HIS 353 0.900 37.940 -12.653 8.079 -99.200 -91.000 PHE 363 1.000 38.327 4.858 8.901 -99.200 -91.000 PHE 364 1.000 33.092 3.572 10.659 -99.200 -91.000 TRP 370 1.040 28.011 7.265 17.026 -99.200 -91.000 TRP6 370 1.020 29.917 6.798 18.332 -99.200 -91.000 PHE 374 1.000 26.542 -2.728 18.365 -99.200 -91.000 TYR 379 0.840 23.743 -1.500 12.085 -99.200 -91.000 TYR 384 0.840 12.756 8.368 8.659 -99.200 -91.000 PHE 407 1.000 40.369 0.832 10.580 -99.200 -91.000 PHE 408 1.000 36.865 -5.686 8.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s08A1 MET 1 HA -0.01 -0.14 0.24 -0.75 4.52 3.86 1s08A1 MET 1 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.14 1s08A1 MET 1 HB3 -0.00 0.03 0.00 -0.04 2.03 2.02 1s08A1 MET 1 HG2 -0.00 -0.03 0.01 -0.04 2.63 2.57 1s08A1 MET 1 HG3 -0.02 0.02 0.02 -0.04 2.56 2.54 1s08A1 MET 1 HE3 -0.03 -0.00 -0.23 -0.04 2.10 1.79 1s08A1 THR 2 H -0.01 0.06 0.09 -0.55 8.28 7.87 1s08A1 THR 2 HA -0.00 0.22 0.76 -0.75 4.39 4.61 1s08A1 THR 2 HB -0.00 -0.07 0.22 -0.04 4.32 4.42 1s08A1 THR 2 HG23 -0.01 0.06 0.09 -0.04 1.22 1.32 1s08A1 THR 3 H 0.00 0.18 0.16 -0.55 8.28 8.07 1s08A1 THR 3 HA 0.00 0.19 0.52 -0.75 4.39 4.35 1s08A1 THR 3 HB 0.01 0.06 0.04 -0.04 4.32 4.38 1s08A1 THR 3 HG23 -0.00 0.03 0.06 -0.04 1.22 1.27 1s08A1 ASP 4 H 0.02 0.11 0.00 -0.55 8.40 7.98 1s08A1 ASP 4 HA 0.05 0.12 0.44 -0.75 4.63 4.48 1s08A1 ASP 4 HB2 0.03 0.07 0.09 -0.04 2.71 2.85 1s08A1 ASP 4 HB3 0.01 -0.05 0.12 -0.04 2.70 2.74 1s08A1 ASP 5 H 0.02 0.00 -0.47 -0.55 8.40 7.41 1s08A1 ASP 5 HA 0.05 0.07 0.26 -0.75 4.63 4.25 1s08A1 ASP 5 HB2 0.01 0.33 0.04 -0.04 2.71 3.05 1s08A1 ASP 5 HB3 0.02 0.07 -0.05 -0.04 2.70 2.70 1s08A1 LEU 6 H 0.03 0.29 -0.27 -0.55 8.37 7.88 1s08A1 LEU 6 HA 0.04 0.04 0.38 -0.75 4.35 4.06 1s08A1 LEU 6 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 1s08A1 LEU 6 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.62 1s08A1 LEU 6 HG 0.00 0.26 0.03 -0.04 1.64 1.89 1s08A1 LEU 6 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1s08A1 LEU 6 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1s08A1 ALA 7 H 0.06 0.54 -0.20 -0.55 8.40 8.25 1s08A1 ALA 7 HA 0.02 0.06 0.50 -0.75 4.34 4.16 1s08A1 ALA 7 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1s08A1 PHE 8 H 0.23 0.55 -0.15 -0.55 8.34 8.42 1s08A1 PHE 8 HA 0.19 0.01 0.39 -0.75 4.62 4.46 1s08A1 PHE 8 HB2 0.07 -0.03 0.08 -0.04 3.15 3.22 1s08A1 PHE 8 HB3 0.05 0.11 0.13 -0.04 3.06 3.31 1s08A1 PHE 8 HD2 0.05 0.02 -0.18 -0.04 7.28 7.13 1s08A1 PHE 8 HE2 -0.19 -0.00 -0.07 -0.04 7.38 7.07 1s08A1 PHE 8 HZ -0.12 0.00 -0.04 -0.04 7.32 7.12 1s08A1 ASP 9 H 0.21 0.45 -0.20 -0.55 8.40 8.30 1s08A1 ASP 9 HA 0.16 -0.02 0.38 -0.75 4.63 4.39 1s08A1 ASP 9 HB2 0.16 -0.04 0.07 -0.04 2.71 2.86 1s08A1 ASP 9 HB3 0.08 0.12 0.16 -0.04 2.70 3.01 1s08A1 GLN 10 H 0.01 0.42 -0.18 -0.55 8.47 8.16 1s08A1 GLN 10 HA -0.04 0.06 0.31 -0.75 4.36 3.93 1s08A1 GLN 10 HB2 -0.04 -0.02 0.09 -0.04 2.15 2.15 1s08A1 GLN 10 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 1s08A1 GLN 10 HG2 -0.06 0.02 -0.16 -0.04 2.40 2.17 1s08A1 GLN 10 HG3 -0.05 0.00 -0.02 -0.04 2.39 2.28 1s08A1 GLN 10 HE21 -0.04 -0.06 -0.10 -0.04 6.97 6.73 1s08A1 GLN 10 HE22 -0.05 0.03 -0.17 -0.04 7.69 7.45 1s08A1 ARG 11 H -0.16 0.44 -0.14 -0.55 8.46 8.04 1s08A1 ARG 11 HA -0.23 0.20 0.72 -0.75 4.34 4.28 1s08A1 ARG 11 HB2 -0.25 0.05 0.11 -0.04 1.90 1.77 1s08A1 ARG 11 HB3 -0.84 -0.05 0.03 -0.04 1.80 0.89 1s08A1 ARG 11 HG2 -0.21 0.05 0.11 -0.04 1.67 1.58 1s08A1 ARG 11 HG3 -0.14 -0.02 -0.00 -0.04 1.67 1.47 1s08A1 ARG 11 HD2 -0.09 -0.05 0.00 -0.04 3.22 3.05 1s08A1 ARG 11 HD3 -0.22 -0.02 0.02 -0.04 3.22 2.96 1s08A1 HIS 12 H -0.29 0.38 -0.22 -0.55 8.41 7.73 1s08A1 HIS 12 HA -0.19 0.15 0.94 -0.75 4.63 4.77 1s08A1 HIS 12 HB2 -1.35 0.14 0.01 -0.04 3.26 2.03 1s08A1 HIS 12 HB3 -0.47 -0.10 0.05 -0.04 3.20 2.64 1s08A1 HIS 12 HD2 -0.14 -0.01 -0.01 -0.04 6.97 6.76 1s08A1 HIS 12 HE1 -0.03 -0.05 -0.05 -0.04 7.75 7.58 1s08A1 ILE 13 H -0.05 0.57 0.11 -0.55 8.25 8.33 1s08A1 ILE 13 HA 0.01 0.06 0.96 -0.75 4.18 4.46 1s08A1 ILE 13 HB 0.14 0.10 0.17 -0.04 1.89 2.26 1s08A1 ILE 13 HG12 0.11 0.02 -0.22 -0.04 1.49 1.36 1s08A1 ILE 13 HG13 0.03 0.04 -0.08 -0.04 1.21 1.16 1s08A1 ILE 13 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 1s08A1 ILE 13 HD13 0.23 -0.03 -0.05 -0.04 0.88 0.99 1s08A1 LEU 14 H -0.00 0.08 0.13 -0.55 8.37 8.03 1s08A1 LEU 14 HA 0.07 0.13 0.57 -0.75 4.35 4.37 1s08A1 LEU 14 HB2 -0.00 -0.06 0.12 -0.04 1.64 1.65 1s08A1 LEU 14 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 1s08A1 LEU 14 HG 0.02 0.07 0.01 -0.04 1.64 1.70 1s08A1 LEU 14 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1s08A1 LEU 14 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1s08A1 HIS 15 H 0.17 0.25 0.16 -0.55 8.41 8.45 1s08A1 HIS 15 HA 0.04 0.12 0.73 -0.75 4.63 4.77 1s08A1 HIS 15 HB2 0.05 0.02 0.01 -0.04 3.26 3.31 1s08A1 HIS 15 HB3 0.08 0.03 0.03 -0.04 3.20 3.30 1s08A1 HIS 15 HD2 0.02 0.33 -0.32 -0.04 6.97 6.96 1s08A1 HIS 15 HE1 0.02 -0.06 -0.06 -0.04 7.75 7.61 1s08A1 PRO 16 HA -0.15 -0.04 0.30 -0.51 4.44 4.04 1s08A1 PRO 16 HB2 -0.12 0.08 -0.05 -0.04 2.28 2.14 1s08A1 PRO 16 HB3 -0.42 -0.03 0.05 -0.04 2.02 1.57 1s08A1 PRO 16 HG2 0.42 0.05 0.04 -0.04 2.03 2.50 1s08A1 PRO 16 HG3 0.11 0.00 0.06 -0.04 2.03 2.16 1s08A1 PRO 16 HD2 0.27 0.14 0.13 -0.04 3.68 4.18 1s08A1 PRO 16 HD3 0.09 0.15 0.19 -0.04 3.65 4.03 1s08A1 TYR 17 H -0.26 0.03 0.14 -0.55 8.29 7.65 1s08A1 TYR 17 HA -0.02 -0.04 0.35 -0.75 4.56 4.10 1s08A1 TYR 17 HB2 -0.03 0.15 0.28 -0.04 3.06 3.42 1s08A1 TYR 17 HB3 -0.09 -0.03 0.25 -0.04 2.98 3.07 1s08A1 TYR 17 HD2 -0.24 0.04 -0.01 -0.04 7.15 6.91 1s08A1 TYR 17 HE2 -0.64 0.00 -0.04 -0.04 6.85 6.14 1s08A1 THR 18 H 0.09 0.26 -0.13 -0.55 8.28 7.95 1s08A1 THR 18 HA 0.10 0.03 0.83 -0.75 4.39 4.60 1s08A1 THR 18 HB 0.16 0.24 -0.41 -0.04 4.32 4.28 1s08A1 THR 18 HG23 0.12 0.07 -0.17 -0.04 1.22 1.19 1s08A1 SER 19 H 0.05 0.14 0.10 -0.55 8.46 8.21 1s08A1 SER 19 HA 0.03 0.02 0.41 -0.75 4.49 4.20 1s08A1 SER 19 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 1s08A1 SER 19 HB3 0.03 0.23 0.01 -0.04 3.93 4.16 1s08A1 MET 20 H 0.01 0.09 0.17 -0.55 8.47 8.20 1s08A1 MET 20 HA 0.00 0.30 0.81 -0.75 4.52 4.88 1s08A1 MET 20 HB2 0.00 -0.09 0.09 -0.04 2.15 2.11 1s08A1 MET 20 HB3 -0.02 0.07 0.06 -0.04 2.03 2.10 1s08A1 MET 20 HG2 0.02 -0.01 -0.04 -0.04 2.63 2.55 1s08A1 MET 20 HG3 -0.00 -0.04 -0.03 -0.04 2.56 2.44 1s08A1 MET 20 HE3 -0.08 -0.03 -0.24 -0.04 2.10 1.71 1s08A1 THR 21 H 0.00 -0.09 -0.02 -0.55 8.28 7.62 1s08A1 THR 21 HA -0.01 0.23 0.81 -0.75 4.39 4.66 1s08A1 THR 21 HB -0.00 0.04 0.05 -0.04 4.32 4.37 1s08A1 THR 21 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1s08A1 SER 22 H 0.01 -0.12 -0.28 -0.55 8.46 7.53 1s08A1 SER 22 HA -0.00 0.25 0.73 -0.75 4.49 4.71 1s08A1 SER 22 HB2 0.01 -0.11 0.09 -0.04 3.95 3.89 1s08A1 SER 22 HB3 0.01 0.02 0.13 -0.04 3.93 4.06 1s08A1 PRO 23 HA 0.01 0.07 0.45 -0.51 4.44 4.47 1s08A1 PRO 23 HB2 -0.03 0.03 -0.07 -0.04 2.28 2.17 1s08A1 PRO 23 HB3 -0.01 0.13 0.10 -0.04 2.02 2.20 1s08A1 PRO 23 HG2 -0.02 -0.05 -0.05 -0.04 2.03 1.86 1s08A1 PRO 23 HG3 -0.03 0.14 -0.07 -0.04 2.03 2.03 1s08A1 PRO 23 HD2 -0.01 0.18 -0.38 -0.04 3.68 3.43 1s08A1 PRO 23 HD3 -0.01 0.05 -0.72 -0.04 3.65 2.93 1s08A1 LEU 24 H 0.01 0.13 0.18 -0.55 8.37 8.14 1s08A1 LEU 24 HA 0.01 0.15 0.81 -0.75 4.35 4.56 1s08A1 LEU 24 HB2 0.06 -0.00 0.10 -0.04 1.64 1.76 1s08A1 LEU 24 HB3 0.05 0.02 0.07 -0.04 1.64 1.74 1s08A1 LEU 24 HG 0.03 0.13 -0.12 -0.04 1.64 1.64 1s08A1 LEU 24 HD13 0.06 -0.01 0.06 -0.04 0.93 1.00 1s08A1 LEU 24 HD23 0.04 -0.04 0.07 -0.04 0.89 0.92 1s08A1 PRO 25 HA -0.12 0.03 0.32 -0.51 4.44 4.16 1s08A1 PRO 25 HB2 -0.08 0.00 -0.03 -0.04 2.28 2.14 1s08A1 PRO 25 HB3 -0.19 0.03 0.05 -0.04 2.02 1.87 1s08A1 PRO 25 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1s08A1 PRO 25 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 1s08A1 PRO 25 HD2 0.03 0.03 0.19 -0.04 3.68 3.88 1s08A1 PRO 25 HD3 0.00 0.16 0.23 -0.04 3.65 4.00 1s08A1 VAL 26 H -0.22 0.19 0.19 -0.55 8.24 7.85 1s08A1 VAL 26 HA 0.00 0.16 0.76 -0.75 4.13 4.30 1s08A1 VAL 26 HB -0.12 -0.02 0.04 -0.04 2.12 1.98 1s08A1 VAL 26 HG13 -0.33 0.05 -0.17 -0.04 0.97 0.48 1s08A1 VAL 26 HG23 -0.16 -0.01 -0.11 -0.04 0.95 0.63 1s08A1 TYR 27 H 0.16 0.17 0.08 -0.55 8.29 8.16 1s08A1 TYR 27 HA -0.03 0.22 0.89 -0.75 4.56 4.89 1s08A1 TYR 27 HB2 -0.20 -0.02 0.05 -0.04 3.06 2.84 1s08A1 TYR 27 HB3 -0.09 0.01 -0.06 -0.04 2.98 2.80 1s08A1 TYR 27 HD2 0.16 -0.02 -0.07 -0.04 7.15 7.19 1s08A1 TYR 27 HE2 0.10 0.03 -0.13 -0.04 6.85 6.80 1s08A1 PRO 28 HA -0.05 0.10 0.57 -0.51 4.44 4.56 1s08A1 PRO 28 HB2 -0.03 0.03 0.03 -0.04 2.28 2.27 1s08A1 PRO 28 HB3 -0.03 0.07 0.06 -0.04 2.02 2.08 1s08A1 PRO 28 HG2 -0.01 -0.16 0.20 -0.04 2.03 2.02 1s08A1 PRO 28 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 1s08A1 PRO 28 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 1s08A1 PRO 28 HD3 -0.08 0.30 0.25 -0.04 3.65 4.08 1s08A1 VAL 29 H -0.10 0.22 0.21 -0.55 8.24 8.02 1s08A1 VAL 29 HA -0.13 0.14 0.78 -0.75 4.13 4.17 1s08A1 VAL 29 HB -0.18 0.00 0.10 -0.04 2.12 2.00 1s08A1 VAL 29 HG13 -0.21 -0.01 -0.13 -0.04 0.97 0.58 1s08A1 VAL 29 HG23 -0.34 0.02 -0.18 -0.04 0.95 0.42 1s08A1 VAL 30 H -0.09 0.64 0.34 -0.55 8.24 8.58 1s08A1 VAL 30 HA -0.05 0.18 0.91 -0.75 4.13 4.41 1s08A1 VAL 30 HB -0.04 -0.03 0.04 -0.04 2.12 2.05 1s08A1 VAL 30 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.78 1s08A1 VAL 30 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.74 1s08A1 SER 31 H -0.10 0.35 0.29 -0.55 8.46 8.45 1s08A1 SER 31 HA -0.07 0.12 0.51 -0.75 4.49 4.29 1s08A1 SER 31 HB2 -0.04 -0.04 0.14 -0.04 3.95 3.96 1s08A1 SER 31 HB3 -0.05 0.13 -0.27 -0.04 3.93 3.70 1s08A1 ALA 32 H -0.06 0.28 0.19 -0.55 8.40 8.27 1s08A1 ALA 32 HA -0.17 0.19 0.85 -0.75 4.34 4.45 1s08A1 ALA 32 HB3 -0.38 0.01 -0.07 -0.04 1.41 0.92 1s08A1 GLU 33 H -0.05 0.63 0.21 -0.55 8.60 8.84 1s08A1 GLU 33 HA 0.06 0.14 0.55 -0.75 4.29 4.29 1s08A1 GLU 33 HB2 0.01 0.03 0.02 -0.04 2.09 2.10 1s08A1 GLU 33 HB3 -0.00 0.06 -0.23 -0.04 1.99 1.78 1s08A1 GLU 33 HG2 -0.03 -0.04 -0.10 -0.04 2.34 2.14 1s08A1 GLU 33 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.16 1s08A1 GLY 34 H 0.07 0.46 0.17 -0.55 8.43 8.59 1s08A1 GLY 34 HA2 0.06 0.12 0.41 -0.51 4.01 4.09 1s08A1 GLY 34 HA3 0.05 0.01 0.55 -0.51 4.01 4.10 1s08A1 CYS 35 H 0.06 0.16 0.23 -0.55 8.50 8.40 1s08A1 CYS 35 HA 0.18 0.15 0.87 -0.75 4.58 5.03 1s08A1 CYS 35 HB2 0.05 0.00 0.16 -0.04 2.97 3.13 1s08A1 CYS 35 HB3 0.05 0.00 0.32 -0.04 2.97 3.30 1s08A1 GLU 36 H 0.04 0.51 -0.17 -0.55 8.60 8.44 1s08A1 GLU 36 HA -0.04 0.40 1.27 -0.75 4.29 5.16 1s08A1 GLU 36 HB2 -0.03 0.03 0.09 -0.04 2.09 2.13 1s08A1 GLU 36 HB3 -0.05 0.04 -0.06 -0.04 1.99 1.88 1s08A1 GLU 36 HG2 -0.01 0.08 -0.26 -0.04 2.34 2.11 1s08A1 GLU 36 HG3 0.00 -0.21 -0.22 -0.04 2.34 1.87 1s08A1 LEU 37 H -0.14 0.68 0.35 -0.55 8.37 8.71 1s08A1 LEU 37 HA -0.32 0.13 0.93 -0.75 4.35 4.33 1s08A1 LEU 37 HB2 -0.26 -0.02 0.05 -0.04 1.64 1.37 1s08A1 LEU 37 HB3 -0.36 0.03 -0.00 -0.04 1.64 1.26 1s08A1 LEU 37 HG -0.25 0.01 -0.06 -0.04 1.64 1.29 1s08A1 LEU 37 HD13 -0.63 -0.01 -0.07 -0.04 0.93 0.18 1s08A1 LEU 37 HD23 -0.69 0.00 -0.16 -0.04 0.89 -0.01 1s08A1 ILE 38 H -0.17 0.69 0.34 -0.55 8.25 8.56 1s08A1 ILE 38 HA -0.09 0.32 1.04 -0.75 4.18 4.70 1s08A1 ILE 38 HB -0.09 -0.09 0.07 -0.04 1.89 1.74 1s08A1 ILE 38 HG12 -0.06 0.06 -0.24 -0.04 1.49 1.20 1s08A1 ILE 38 HG13 -0.09 -0.06 -0.36 -0.04 1.21 0.66 1s08A1 ILE 38 HG23 -0.05 0.04 -0.20 -0.04 0.93 0.68 1s08A1 ILE 38 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 1s08A1 LEU 39 H -0.07 0.65 0.18 -0.55 8.37 8.58 1s08A1 LEU 39 HA -0.08 0.22 0.69 -0.75 4.35 4.42 1s08A1 LEU 39 HB2 -0.03 -0.15 0.07 -0.04 1.64 1.50 1s08A1 LEU 39 HB3 -0.01 -0.02 0.16 -0.04 1.64 1.73 1s08A1 LEU 39 HG -0.08 0.10 -0.07 -0.04 1.64 1.55 1s08A1 LEU 39 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 1s08A1 LEU 39 HD23 -0.12 -0.02 -0.27 -0.04 0.89 0.44 1s08A1 SER 40 H -0.03 0.57 0.28 -0.55 8.46 8.72 1s08A1 SER 40 HA -0.03 0.08 0.41 -0.75 4.49 4.20 1s08A1 SER 40 HB2 -0.02 -0.03 0.16 -0.04 3.95 4.02 1s08A1 SER 40 HB3 -0.02 0.05 0.02 -0.04 3.93 3.94 1s08A1 ASP 41 H -0.01 0.05 -0.25 -0.55 8.40 7.64 1s08A1 ASP 41 HA -0.01 0.19 0.59 -0.75 4.63 4.64 1s08A1 ASP 41 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 1s08A1 ASP 41 HB3 0.01 0.01 0.06 -0.04 2.70 2.73 1s08A1 GLY 42 H -0.02 0.48 -0.56 -0.55 8.43 7.78 1s08A1 GLY 42 HA2 -0.03 0.05 0.22 -0.51 4.01 3.74 1s08A1 GLY 42 HA3 -0.02 0.12 0.54 -0.51 4.01 4.13 1s08A1 ARG 43 H -0.02 -0.05 -0.35 -0.55 8.46 7.49 1s08A1 ARG 43 HA -0.02 0.09 0.44 -0.75 4.34 4.10 1s08A1 ARG 43 HB2 -0.02 -0.13 0.02 -0.04 1.90 1.73 1s08A1 ARG 43 HB3 -0.03 0.14 -0.06 -0.04 1.80 1.81 1s08A1 ARG 43 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1s08A1 ARG 43 HG3 -0.01 -0.03 -0.09 -0.04 1.67 1.50 1s08A1 ARG 43 HD2 -0.01 0.12 -0.03 -0.04 3.22 3.26 1s08A1 ARG 43 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1s08A1 ARG 44 H -0.03 0.18 0.22 -0.55 8.46 8.27 1s08A1 ARG 44 HA -0.06 0.27 1.04 -0.75 4.34 4.83 1s08A1 ARG 44 HB2 -0.03 -0.02 0.13 -0.04 1.90 1.94 1s08A1 ARG 44 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1s08A1 ARG 44 HG2 -0.04 -0.00 -0.14 -0.04 1.67 1.44 1s08A1 ARG 44 HG3 -0.03 0.09 -0.05 -0.04 1.67 1.64 1s08A1 ARG 44 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1s08A1 ARG 44 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 1s08A1 LEU 45 H -0.08 0.74 0.34 -0.55 8.37 8.82 1s08A1 LEU 45 HA -0.04 0.42 0.89 -0.75 4.35 4.87 1s08A1 LEU 45 HB2 -0.05 -0.15 -0.07 -0.04 1.64 1.32 1s08A1 LEU 45 HB3 0.03 -0.01 -0.43 -0.04 1.64 1.19 1s08A1 LEU 45 HG -0.07 -0.01 -0.27 -0.04 1.64 1.25 1s08A1 LEU 45 HD13 0.00 0.00 -0.20 -0.04 0.93 0.69 1s08A1 LEU 45 HD23 -0.04 0.05 -0.27 -0.04 0.89 0.60 1s08A1 VAL 46 H -0.03 0.69 0.36 -0.55 8.24 8.71 1s08A1 VAL 46 HA -0.01 0.16 0.73 -0.75 4.13 4.25 1s08A1 VAL 46 HB -0.04 0.03 0.23 -0.04 2.12 2.30 1s08A1 VAL 46 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1s08A1 VAL 46 HG23 -0.02 0.01 0.11 -0.04 0.95 1.01 1s08A1 ASP 47 H 0.03 0.62 0.39 -0.55 8.40 8.89 1s08A1 ASP 47 HA 0.08 0.05 0.75 -0.75 4.63 4.76 1s08A1 ASP 47 HB2 0.03 0.04 0.02 -0.04 2.71 2.76 1s08A1 ASP 47 HB3 0.14 0.05 0.20 -0.04 2.70 3.05 1s08A1 GLY 48 H -0.06 0.71 0.38 -0.55 8.43 8.93 1s08A1 GLY 48 HA2 -0.08 0.17 0.76 -0.51 4.01 4.35 1s08A1 GLY 48 HA3 -0.18 0.08 0.36 -0.51 4.01 3.75 1s08A1 MET 49 H -0.00 -0.03 -0.04 -0.55 8.47 7.85 1s08A1 MET 49 HA -0.17 0.30 0.89 -0.75 4.52 4.78 1s08A1 MET 49 HB2 -0.02 -0.10 0.05 -0.04 2.15 2.04 1s08A1 MET 49 HB3 -0.20 -0.05 0.09 -0.04 2.03 1.83 1s08A1 MET 49 HG2 -0.28 0.15 -0.05 -0.04 2.63 2.41 1s08A1 MET 49 HG3 -0.40 0.03 -0.04 -0.04 2.56 2.10 1s08A1 MET 49 HE3 -0.59 0.04 0.02 -0.04 2.10 1.52 1s08A1 SER 50 H 0.03 0.06 -0.09 -0.55 8.46 7.92 1s08A1 SER 50 HA 0.01 0.07 0.18 -0.75 4.49 3.99 1s08A1 SER 50 HB2 0.01 0.15 -0.12 -0.04 3.95 3.95 1s08A1 SER 50 HB3 -0.04 -0.18 -0.32 -0.04 3.93 3.36 1s08A1 SER 51 H 0.06 -0.00 -0.29 -0.55 8.46 7.68 1s08A1 SER 51 HA -0.09 0.02 0.19 -0.75 4.49 3.85 1s08A1 SER 51 HB2 0.10 0.09 -0.13 -0.04 3.95 3.98 1s08A1 SER 51 HB3 0.08 0.02 0.15 -0.04 3.93 4.14 1s08A1 TRP 52 H -0.01 0.07 -0.34 -0.55 7.97 7.14 1s08A1 TRP 52 HA -0.01 0.07 0.30 -0.75 4.62 4.23 1s08A1 TRP 52 HB2 0.22 0.17 0.07 -0.04 3.23 3.65 1s08A1 TRP 52 HB3 0.38 -0.05 0.16 -0.04 3.23 3.69 1s08A1 TRP 52 HD1 0.12 0.06 -0.00 -0.04 7.22 7.36 1s08A1 TRP 52 HE1 0.23 0.12 -0.04 -0.04 10.20 10.46 1s08A1 TRP 52 HE3 0.17 0.02 -0.07 -0.04 7.59 7.67 1s08A1 TRP 52 HZ2 0.90 0.08 -0.06 -0.04 7.44 8.32 1s08A1 TRP 52 HZ3 0.10 -0.02 -0.03 -0.04 7.13 7.13 1s08A1 TRP 52 HH2 0.12 0.02 -0.03 -0.04 7.19 7.26 1s08A1 TRP 53 H 0.08 0.47 0.03 -0.55 7.97 8.00 1s08A1 TRP 53 HA 0.12 0.08 0.33 -0.75 4.62 4.40 1s08A1 TRP 53 HB2 0.14 0.15 0.23 -0.04 3.23 3.71 1s08A1 TRP 53 HB3 0.11 0.10 0.07 -0.04 3.23 3.47 1s08A1 TRP 53 HD1 0.20 0.09 -0.25 -0.04 7.22 7.22 1s08A1 TRP 53 HE1 0.07 -0.08 -0.10 -0.04 10.20 10.04 1s08A1 TRP 53 HE3 0.11 0.11 -0.01 -0.04 7.59 7.75 1s08A1 TRP 53 HZ2 -0.02 -0.12 -0.11 -0.04 7.44 7.15 1s08A1 TRP 53 HZ3 0.07 0.03 -0.16 -0.04 7.13 7.03 1s08A1 TRP 53 HH2 0.01 0.01 -0.17 -0.04 7.19 7.01 1s08A1 ALA 54 H 0.28 0.35 -0.62 -0.55 8.40 7.86 1s08A1 ALA 54 HA 0.08 0.13 0.24 -0.75 4.34 4.03 1s08A1 ALA 54 HB3 0.11 -0.03 0.10 -0.04 1.41 1.54 1s08A1 ALA 55 H -0.04 0.61 -0.12 -0.55 8.40 8.31 1s08A1 ALA 55 HA -0.23 0.33 0.22 -0.75 4.34 3.91 1s08A1 ALA 55 HB3 -0.41 -0.02 -0.01 -0.04 1.41 0.94 1s08A1 ILE 56 H -0.37 0.57 0.03 -0.55 8.25 7.93 1s08A1 ILE 56 HA -0.55 0.05 0.34 -0.75 4.18 3.27 1s08A1 ILE 56 HB -1.58 -0.07 0.15 -0.04 1.89 0.35 1s08A1 ILE 56 HG12 -0.58 0.09 0.22 -0.04 1.49 1.18 1s08A1 ILE 56 HG13 -1.54 -0.09 -0.05 -0.04 1.21 -0.51 1s08A1 ILE 56 HG23 -0.35 0.07 0.05 -0.04 0.93 0.67 1s08A1 ILE 56 HD13 -0.35 0.02 0.07 -0.04 0.88 0.57 1s08A1 HIS 57 H -0.41 0.20 -0.28 -0.55 8.41 7.38 1s08A1 HIS 57 HA -0.07 0.12 0.93 -0.75 4.63 4.86 1s08A1 HIS 57 HB2 -0.21 0.09 0.00 -0.04 3.26 3.10 1s08A1 HIS 57 HB3 -0.16 -0.07 0.16 -0.04 3.20 3.08 1s08A1 HIS 57 HD2 -0.23 0.03 0.06 -0.04 6.97 6.79 1s08A1 HIS 57 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 1s08A1 GLY 58 H -0.22 0.49 -0.21 -0.55 8.43 7.95 1s08A1 GLY 58 HA2 -0.25 0.00 0.33 -0.51 4.01 3.58 1s08A1 GLY 58 HA3 -0.00 0.08 0.47 -0.51 4.01 4.05 1s08A1 TYR 59 H 0.18 0.78 0.27 -0.55 8.29 8.97 1s08A1 TYR 59 HA 0.02 0.19 0.83 -0.75 4.56 4.84 1s08A1 TYR 59 HB2 -0.01 -0.05 -0.38 -0.04 3.06 2.58 1s08A1 TYR 59 HB3 -0.02 -0.01 -0.10 -0.04 2.98 2.81 1s08A1 TYR 59 HD2 -0.03 0.10 -0.10 -0.04 7.15 7.09 1s08A1 TYR 59 HE2 -0.05 0.00 -0.11 -0.04 6.85 6.66 1s08A1 ASN 60 H 0.14 0.17 0.12 -0.55 8.53 8.42 1s08A1 ASN 60 HA 0.06 0.02 0.33 -0.75 4.76 4.42 1s08A1 ASN 60 HB2 0.06 0.19 0.11 -0.04 2.88 3.19 1s08A1 ASN 60 HB3 0.03 -0.04 0.37 -0.04 2.79 3.10 1s08A1 ASN 60 HD21 0.01 -0.04 0.08 -0.04 7.03 7.04 1s08A1 ASN 60 HD22 0.01 0.34 0.19 -0.04 7.74 8.23 1s08A1 HIS 61 H 0.14 0.10 -0.24 -0.55 8.41 7.86 1s08A1 HIS 61 HA 0.00 0.22 0.56 -0.75 4.63 4.66 1s08A1 HIS 61 HB2 -0.00 0.24 -0.09 -0.04 3.26 3.36 1s08A1 HIS 61 HB3 -0.03 -0.15 0.10 -0.04 3.20 3.08 1s08A1 HIS 61 HD2 -0.05 -0.53 -0.13 -0.04 6.97 6.20 1s08A1 HIS 61 HE1 -0.05 0.04 0.03 -0.04 7.75 7.73 1s08A1 PRO 62 HA -0.00 0.06 0.30 -0.51 4.44 4.29 1s08A1 PRO 62 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 1s08A1 PRO 62 HB3 -0.05 0.07 0.13 -0.04 2.02 2.13 1s08A1 PRO 62 HG2 -0.24 0.00 0.12 -0.04 2.03 1.87 1s08A1 PRO 62 HG3 -0.14 0.09 0.13 -0.04 2.03 2.07 1s08A1 PRO 62 HD2 -0.65 0.09 0.29 -0.04 3.68 3.37 1s08A1 PRO 62 HD3 -0.16 0.34 0.37 -0.04 3.65 4.16 1s08A1 GLN 63 H 0.19 0.14 -0.21 -0.55 8.47 8.05 1s08A1 GLN 63 HA 0.05 0.11 0.61 -0.75 4.36 4.37 1s08A1 GLN 63 HB2 0.27 0.01 0.07 -0.04 2.15 2.46 1s08A1 GLN 63 HB3 0.05 0.07 0.03 -0.04 2.02 2.12 1s08A1 GLN 63 HG2 0.05 0.05 0.01 -0.04 2.40 2.47 1s08A1 GLN 63 HG3 0.04 -0.06 -0.08 -0.04 2.39 2.25 1s08A1 GLN 63 HE21 0.07 0.03 0.01 -0.04 6.97 7.03 1s08A1 GLN 63 HE22 0.05 0.02 -0.00 -0.04 7.69 7.72 1s08A1 LEU 64 H 0.23 0.10 -0.16 -0.55 8.37 7.99 1s08A1 LEU 64 HA -0.03 0.06 0.34 -0.75 4.35 3.97 1s08A1 LEU 64 HB2 0.05 0.03 0.12 -0.04 1.64 1.81 1s08A1 LEU 64 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.60 1s08A1 LEU 64 HG -0.31 -0.08 0.00 -0.04 1.64 1.21 1s08A1 LEU 64 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1s08A1 LEU 64 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.62 1s08A1 ASN 65 H 0.06 0.64 -0.16 -0.55 8.53 8.53 1s08A1 ASN 65 HA 0.02 0.03 0.39 -0.75 4.76 4.43 1s08A1 ASN 65 HB2 0.02 0.06 0.00 -0.04 2.88 2.93 1s08A1 ASN 65 HB3 0.01 -0.01 -0.07 -0.04 2.79 2.68 1s08A1 ASN 65 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.89 1s08A1 ASN 65 HD22 0.01 0.03 -0.11 -0.04 7.74 7.64 1s08A1 ALA 66 H 0.02 0.53 -0.13 -0.55 8.40 8.27 1s08A1 ALA 66 HA 0.01 0.01 0.42 -0.75 4.34 4.03 1s08A1 ALA 66 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1s08A1 ALA 67 H 0.01 0.49 -0.28 -0.55 8.40 8.07 1s08A1 ALA 67 HA 0.00 0.01 0.41 -0.75 4.34 4.01 1s08A1 ALA 67 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1s08A1 MET 68 H -0.00 0.54 -0.09 -0.55 8.47 8.38 1s08A1 MET 68 HA -0.01 0.01 0.45 -0.75 4.52 4.22 1s08A1 MET 68 HB2 0.00 0.10 0.17 -0.04 2.15 2.38 1s08A1 MET 68 HB3 -0.00 -0.06 0.01 -0.04 2.03 1.94 1s08A1 MET 68 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.56 1s08A1 MET 68 HG3 -0.01 0.20 0.08 -0.04 2.56 2.78 1s08A1 MET 68 HE3 0.01 -0.00 -0.18 -0.04 2.10 1.88 1s08A1 LYS 69 H 0.00 0.61 -0.11 -0.55 8.42 8.37 1s08A1 LYS 69 HA -0.00 -0.01 0.34 -0.75 4.32 3.90 1s08A1 LYS 69 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 1s08A1 LYS 69 HB3 0.00 -0.04 0.00 -0.04 1.79 1.72 1s08A1 LYS 69 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 1s08A1 LYS 69 HG3 0.00 0.16 0.06 -0.04 1.46 1.64 1s08A1 LYS 69 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 1s08A1 LYS 69 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1s08A1 LYS 69 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1s08A1 LYS 69 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1s08A1 SER 70 H 0.00 0.57 -0.21 -0.55 8.46 8.27 1s08A1 SER 70 HA 0.00 0.02 0.46 -0.75 4.49 4.22 1s08A1 SER 70 HB2 0.00 0.11 0.17 -0.04 3.95 4.19 1s08A1 SER 70 HB3 0.00 -0.07 0.01 -0.04 3.93 3.83 1s08A1 GLN 71 H -0.00 0.53 -0.12 -0.55 8.47 8.34 1s08A1 GLN 71 HA -0.01 0.00 0.48 -0.75 4.36 4.08 1s08A1 GLN 71 HB2 -0.01 0.03 0.13 -0.04 2.15 2.26 1s08A1 GLN 71 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1s08A1 GLN 71 HG2 -0.02 0.04 -0.21 -0.04 2.40 2.17 1s08A1 GLN 71 HG3 -0.02 0.09 -0.21 -0.04 2.39 2.20 1s08A1 GLN 71 HE21 -0.05 -0.08 0.02 -0.04 6.97 6.82 1s08A1 GLN 71 HE22 -0.06 0.58 0.11 -0.04 7.69 8.27 1s08A1 ILE 72 H -0.00 0.55 -0.22 -0.55 8.25 8.03 1s08A1 ILE 72 HA 0.00 -0.10 0.30 -0.75 4.18 3.63 1s08A1 ILE 72 HB -0.00 0.17 0.14 -0.04 1.89 2.16 1s08A1 ILE 72 HG12 0.00 -0.09 0.03 -0.04 1.49 1.39 1s08A1 ILE 72 HG13 -0.00 0.04 0.03 -0.04 1.21 1.24 1s08A1 ILE 72 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1s08A1 ILE 72 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 1s08A1 ASP 73 H -0.00 0.35 -0.39 -0.55 8.40 7.81 1s08A1 ASP 73 HA 0.00 -0.02 0.35 -0.75 4.63 4.21 1s08A1 ASP 73 HB2 0.00 0.28 0.21 -0.04 2.71 3.16 1s08A1 ASP 73 HB3 0.00 -0.07 -0.03 -0.04 2.70 2.56 1s08A1 ALA 74 H -0.00 0.24 -0.28 -0.55 8.40 7.81 1s08A1 ALA 74 HA -0.00 0.06 0.75 -0.75 4.34 4.39 1s08A1 ALA 74 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.45 1s08A1 MET 75 H -0.01 0.78 0.07 -0.55 8.47 8.77 1s08A1 MET 75 HA -0.00 0.02 0.33 -0.75 4.52 4.11 1s08A1 MET 75 HB2 -0.02 -0.04 -0.01 -0.04 2.15 2.03 1s08A1 MET 75 HB3 -0.02 0.28 0.25 -0.04 2.03 2.51 1s08A1 MET 75 HG2 -0.04 -0.05 -0.31 -0.04 2.63 2.19 1s08A1 MET 75 HG3 -0.09 -0.07 -0.12 -0.04 2.56 2.24 1s08A1 MET 75 HE3 -0.09 -0.02 -0.06 -0.04 2.10 1.89 1s08A1 SER 76 H 0.02 0.17 0.15 -0.55 8.46 8.26 1s08A1 SER 76 HA 0.01 0.07 0.46 -0.75 4.49 4.28 1s08A1 SER 76 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 1s08A1 SER 76 HB3 0.02 0.06 0.13 -0.04 3.93 4.10 1s08A1 HIS 77 H 0.08 0.17 0.02 -0.55 8.41 8.14 1s08A1 HIS 77 HA -0.01 0.13 0.71 -0.75 4.63 4.70 1s08A1 HIS 77 HB2 0.12 -0.01 -0.17 -0.04 3.26 3.16 1s08A1 HIS 77 HB3 0.11 -0.01 -0.04 -0.04 3.20 3.22 1s08A1 HIS 77 HD2 0.01 -0.03 -0.21 -0.04 6.97 6.69 1s08A1 HIS 77 HE1 0.09 0.12 -0.16 -0.04 7.75 7.75 1s08A1 VAL 78 H -0.69 0.34 0.12 -0.55 8.24 7.45 1s08A1 VAL 78 HA -0.25 0.06 0.46 -0.75 4.13 3.65 1s08A1 VAL 78 HB -0.10 0.04 -0.07 -0.04 2.12 1.94 1s08A1 VAL 78 HG13 -0.01 0.04 -0.16 -0.04 0.97 0.80 1s08A1 VAL 78 HG23 -0.04 0.03 0.04 -0.04 0.95 0.93 1s08A1 MET 79 H -0.13 0.08 0.09 -0.55 8.47 7.97 1s08A1 MET 79 HA 0.01 0.11 0.44 -0.75 4.52 4.33 1s08A1 MET 79 HB2 0.02 -0.06 0.15 -0.04 2.15 2.22 1s08A1 MET 79 HB3 -0.01 0.00 0.15 -0.04 2.03 2.13 1s08A1 MET 79 HG2 -0.02 -0.05 0.07 -0.04 2.63 2.59 1s08A1 MET 79 HG3 0.01 0.07 -0.15 -0.04 2.56 2.45 1s08A1 MET 79 HE3 -0.00 0.06 0.05 -0.04 2.10 2.17 1s08A1 PHE 80 H 0.19 0.16 0.17 -0.55 8.34 8.31 1s08A1 PHE 80 HA -0.01 0.25 0.72 -0.75 4.62 4.83 1s08A1 PHE 80 HB2 0.04 0.29 0.05 -0.04 3.15 3.48 1s08A1 PHE 80 HB3 -0.02 -0.06 -0.02 -0.04 3.06 2.93 1s08A1 PHE 80 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.16 1s08A1 PHE 80 HE2 -0.36 -0.09 0.05 -0.04 7.38 6.94 1s08A1 PHE 80 HZ -0.16 -0.06 0.04 -0.04 7.32 7.10 1s08A1 GLY 81 H 0.06 0.03 -0.14 -0.55 8.43 7.83 1s08A1 GLY 81 HA2 -0.02 0.14 0.73 -0.51 4.01 4.34 1s08A1 GLY 81 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1s08A1 GLY 82 H -0.10 0.24 0.16 -0.55 8.43 8.19 1s08A1 GLY 82 HA2 -0.07 0.00 0.31 -0.51 4.01 3.74 1s08A1 GLY 82 HA3 -0.05 0.08 0.53 -0.51 4.01 4.06 1s08A1 ILE 83 H -0.14 0.23 -0.60 -0.55 8.25 7.18 1s08A1 ILE 83 HA -0.07 0.11 0.81 -0.75 4.18 4.28 1s08A1 ILE 83 HB 0.00 0.10 -0.19 -0.04 1.89 1.75 1s08A1 ILE 83 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.38 1s08A1 ILE 83 HG13 -0.02 0.01 -0.56 -0.04 1.21 0.59 1s08A1 ILE 83 HG23 0.08 -0.04 -0.16 -0.04 0.93 0.77 1s08A1 ILE 83 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.73 1s08A1 THR 84 H -0.06 0.25 0.19 -0.55 8.28 8.11 1s08A1 THR 84 HA -0.29 0.17 0.60 -0.75 4.39 4.12 1s08A1 THR 84 HB -0.26 0.06 -0.11 -0.04 4.32 3.98 1s08A1 THR 84 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.96 1s08A1 HIS 85 H -0.23 0.23 0.20 -0.55 8.41 8.07 1s08A1 HIS 85 HA 0.03 0.16 0.68 -0.75 4.63 4.75 1s08A1 HIS 85 HB2 0.04 -0.03 0.08 -0.04 3.26 3.31 1s08A1 HIS 85 HB3 0.05 0.19 -0.16 -0.04 3.20 3.23 1s08A1 HIS 85 HD2 0.13 0.11 -0.28 -0.04 6.97 6.88 1s08A1 HIS 85 HE1 -0.03 0.18 0.00 -0.04 7.75 7.85 1s08A1 ALA 86 H 0.14 0.21 0.15 -0.55 8.40 8.35 1s08A1 ALA 86 HA 0.07 0.04 0.33 -0.75 4.34 4.03 1s08A1 ALA 86 HB3 0.06 0.04 0.10 -0.04 1.41 1.56 1s08A1 PRO 87 HA 0.08 0.08 0.41 -0.51 4.44 4.50 1s08A1 PRO 87 HB2 0.14 0.04 0.05 -0.04 2.28 2.47 1s08A1 PRO 87 HB3 0.05 0.05 -0.01 -0.04 2.02 2.07 1s08A1 PRO 87 HG2 -0.03 0.10 0.07 -0.04 2.03 2.13 1s08A1 PRO 87 HG3 0.03 0.06 0.05 -0.04 2.03 2.14 1s08A1 PRO 87 HD2 0.25 0.06 -0.08 -0.04 3.68 3.88 1s08A1 PRO 87 HD3 0.09 0.08 0.14 -0.04 3.65 3.92 1s08A1 ALA 88 H 0.33 0.21 -0.19 -0.55 8.40 8.20 1s08A1 ALA 88 HA 0.05 0.05 0.42 -0.75 4.34 4.11 1s08A1 ALA 88 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1s08A1 ILE 89 H 0.04 0.37 -0.07 -0.55 8.25 8.04 1s08A1 ILE 89 HA 0.03 0.06 0.52 -0.75 4.18 4.03 1s08A1 ILE 89 HB 0.03 0.06 0.12 -0.04 1.89 2.06 1s08A1 ILE 89 HG12 -0.00 0.03 0.02 -0.04 1.49 1.49 1s08A1 ILE 89 HG13 -0.01 -0.06 0.05 -0.04 1.21 1.15 1s08A1 ILE 89 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1s08A1 ILE 89 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1s08A1 GLU 90 H 0.05 0.63 -0.03 -0.55 8.60 8.70 1s08A1 GLU 90 HA 0.03 0.04 0.49 -0.75 4.29 4.09 1s08A1 GLU 90 HB2 0.04 0.01 0.09 -0.04 2.09 2.18 1s08A1 GLU 90 HB3 0.04 0.07 0.10 -0.04 1.99 2.16 1s08A1 GLU 90 HG2 0.03 -0.00 -0.14 -0.04 2.34 2.19 1s08A1 GLU 90 HG3 0.03 -0.01 0.04 -0.04 2.34 2.35 1s08A1 LEU 91 H 0.04 0.45 -0.24 -0.55 8.37 8.08 1s08A1 LEU 91 HA 0.03 0.03 0.42 -0.75 4.35 4.08 1s08A1 LEU 91 HB2 0.02 0.08 0.12 -0.04 1.64 1.83 1s08A1 LEU 91 HB3 0.03 0.06 0.18 -0.04 1.64 1.87 1s08A1 LEU 91 HG 0.03 -0.03 -0.28 -0.04 1.64 1.32 1s08A1 LEU 91 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 1s08A1 LEU 91 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1s08A1 CYS 92 H 0.04 0.63 -0.05 -0.55 8.50 8.57 1s08A1 CYS 92 HA 0.04 -0.03 0.36 -0.75 4.58 4.20 1s08A1 CYS 92 HB2 0.03 0.08 0.15 -0.04 2.97 3.19 1s08A1 CYS 92 HB3 0.03 -0.01 0.06 -0.04 2.97 3.01 1s08A1 ARG 93 H 0.03 0.46 -0.31 -0.55 8.46 8.09 1s08A1 ARG 93 HA 0.03 0.02 0.39 -0.75 4.34 4.02 1s08A1 ARG 93 HB2 0.03 0.15 0.18 -0.04 1.90 2.22 1s08A1 ARG 93 HB3 0.03 -0.04 -0.04 -0.04 1.80 1.71 1s08A1 ARG 93 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 1s08A1 ARG 93 HG3 0.02 0.17 0.07 -0.04 1.67 1.89 1s08A1 ARG 93 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1s08A1 ARG 93 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1s08A1 LYS 94 H 0.04 0.46 -0.14 -0.55 8.42 8.23 1s08A1 LYS 94 HA 0.06 0.02 0.42 -0.75 4.32 4.06 1s08A1 LYS 94 HB2 0.06 0.11 0.18 -0.04 1.87 2.17 1s08A1 LYS 94 HB3 0.08 -0.05 -0.01 -0.04 1.79 1.77 1s08A1 LYS 94 HG2 0.05 -0.03 0.00 -0.04 1.46 1.44 1s08A1 LYS 94 HG3 0.04 0.05 0.07 -0.04 1.46 1.58 1s08A1 LYS 94 HD2 0.03 0.01 -0.05 -0.04 1.69 1.63 1s08A1 LYS 94 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 1s08A1 LYS 94 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 1s08A1 LYS 94 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1s08A1 LEU 95 H 0.06 0.62 -0.08 -0.55 8.37 8.43 1s08A1 LEU 95 HA 0.13 -0.02 0.30 -0.75 4.35 4.00 1s08A1 LEU 95 HB2 0.05 0.03 0.04 -0.04 1.64 1.72 1s08A1 LEU 95 HB3 0.05 -0.05 -0.13 -0.04 1.64 1.47 1s08A1 LEU 95 HG 0.09 0.20 -0.02 -0.04 1.64 1.86 1s08A1 LEU 95 HD13 0.07 -0.04 -0.16 -0.04 0.93 0.76 1s08A1 LEU 95 HD23 0.23 -0.02 -0.08 -0.04 0.89 0.98 1s08A1 VAL 96 H 0.03 0.60 -0.12 -0.55 8.24 8.20 1s08A1 VAL 96 HA -0.01 0.11 0.48 -0.75 4.13 3.96 1s08A1 VAL 96 HB 0.02 0.06 0.16 -0.04 2.12 2.32 1s08A1 VAL 96 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1s08A1 VAL 96 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 1s08A1 ALA 97 H 0.04 0.47 -0.20 -0.55 8.40 8.16 1s08A1 ALA 97 HA 0.03 0.02 0.33 -0.75 4.34 3.97 1s08A1 ALA 97 HB3 0.04 -0.04 0.09 -0.04 1.41 1.46 1s08A1 MET 98 H 0.08 0.47 -0.17 -0.55 8.47 8.31 1s08A1 MET 98 HA 0.11 0.09 0.66 -0.75 4.52 4.63 1s08A1 MET 98 HB2 0.20 -0.13 0.09 -0.04 2.15 2.27 1s08A1 MET 98 HB3 0.14 -0.01 0.04 -0.04 2.03 2.16 1s08A1 MET 98 HG2 0.17 0.24 0.07 -0.04 2.63 3.07 1s08A1 MET 98 HG3 0.42 -0.11 -0.20 -0.04 2.56 2.62 1s08A1 MET 98 HE3 0.22 -0.03 -0.03 -0.04 2.10 2.21 1s08A1 THR 99 H 0.01 0.40 -0.26 -0.55 8.28 7.88 1s08A1 THR 99 HA -0.14 -0.03 0.63 -0.75 4.39 4.10 1s08A1 THR 99 HB -0.24 -0.08 0.08 -0.04 4.32 4.03 1s08A1 THR 99 HG23 -0.44 -0.05 -0.05 -0.04 1.22 0.64 1s08A1 PRO 100 HA -0.01 0.04 0.40 -0.51 4.44 4.35 1s08A1 PRO 100 HB2 -0.06 -0.03 -0.02 -0.04 2.28 2.13 1s08A1 PRO 100 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1s08A1 PRO 100 HG2 -0.08 0.01 0.08 -0.04 2.03 2.00 1s08A1 PRO 100 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 1s08A1 PRO 100 HD2 -0.19 0.07 0.16 -0.04 3.68 3.67 1s08A1 PRO 100 HD3 -0.17 0.07 0.19 -0.04 3.65 3.70 1s08A1 GLN 101 H -0.01 0.04 0.13 -0.55 8.47 8.08 1s08A1 GLN 101 HA -0.01 0.18 0.24 -0.75 4.36 4.01 1s08A1 GLN 101 HB2 -0.00 0.01 0.13 -0.04 2.15 2.24 1s08A1 GLN 101 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.04 1s08A1 GLN 101 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.37 1s08A1 GLN 101 HG3 -0.00 -0.04 -0.02 -0.04 2.39 2.29 1s08A1 GLN 101 HE21 -0.01 -0.06 -0.13 -0.04 6.97 6.73 1s08A1 GLN 101 HE22 -0.01 0.02 -0.12 -0.04 7.69 7.54 1s08A1 PRO 102 HA -0.03 0.02 0.43 -0.51 4.44 4.35 1s08A1 PRO 102 HB2 -0.05 0.08 -0.09 -0.04 2.28 2.19 1s08A1 PRO 102 HB3 -0.03 -0.05 0.09 -0.04 2.02 1.99 1s08A1 PRO 102 HG2 -0.03 0.06 -0.02 -0.04 2.03 1.99 1s08A1 PRO 102 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 1s08A1 PRO 102 HD2 -0.03 0.07 -0.26 -0.04 3.68 3.42 1s08A1 PRO 102 HD3 -0.02 0.02 0.05 -0.04 3.65 3.66 1s08A1 LEU 103 H -0.05 0.50 -0.45 -0.55 8.37 7.82 1s08A1 LEU 103 HA -0.06 0.01 0.35 -0.75 4.35 3.89 1s08A1 LEU 103 HB2 -0.10 0.18 0.04 -0.04 1.64 1.72 1s08A1 LEU 103 HB3 -0.10 -0.11 -0.14 -0.04 1.64 1.26 1s08A1 LEU 103 HG -0.08 -0.05 -0.20 -0.04 1.64 1.27 1s08A1 LEU 103 HD13 -0.14 -0.02 -0.08 -0.04 0.93 0.65 1s08A1 LEU 103 HD23 -0.10 -0.01 -0.46 -0.04 0.89 0.28 1s08A1 GLU 104 H -0.04 0.25 0.34 -0.55 8.60 8.61 1s08A1 GLU 104 HA -0.02 0.25 1.01 -0.75 4.29 4.77 1s08A1 GLU 104 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.06 1s08A1 GLU 104 HB3 -0.02 0.20 -0.25 -0.04 1.99 1.88 1s08A1 GLU 104 HG2 -0.03 0.14 0.05 -0.04 2.34 2.47 1s08A1 GLU 104 HG3 -0.02 -0.06 -0.12 -0.04 2.34 2.11 1s08A1 CYS 105 H -0.03 0.37 0.25 -0.55 8.50 8.54 1s08A1 CYS 105 HA 0.01 0.17 0.92 -0.75 4.58 4.92 1s08A1 CYS 105 HB2 -0.03 -0.05 0.05 -0.04 2.97 2.90 1s08A1 CYS 105 HB3 0.00 0.05 -0.01 -0.04 2.97 2.97 1s08A1 VAL 106 H 0.03 0.20 0.13 -0.55 8.24 8.05 1s08A1 VAL 106 HA 0.04 0.24 0.88 -0.75 4.13 4.54 1s08A1 VAL 106 HB 0.04 -0.02 0.06 -0.04 2.12 2.16 1s08A1 VAL 106 HG13 0.03 -0.03 -0.25 -0.04 0.97 0.68 1s08A1 VAL 106 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 1s08A1 PHE 107 H 0.14 0.62 0.22 -0.55 8.34 8.78 1s08A1 PHE 107 HA 0.07 0.18 0.90 -0.75 4.62 5.01 1s08A1 PHE 107 HB2 -0.02 0.06 -0.01 -0.04 3.15 3.14 1s08A1 PHE 107 HB3 -0.03 -0.09 0.21 -0.04 3.06 3.10 1s08A1 PHE 107 HD2 0.10 -0.07 -0.19 -0.04 7.28 7.09 1s08A1 PHE 107 HE2 0.18 0.02 -0.06 -0.04 7.38 7.47 1s08A1 PHE 107 HZ 0.29 -0.12 -0.42 -0.04 7.32 7.04 1s08A1 LEU 108 H -0.21 0.21 0.07 -0.55 8.37 7.89 1s08A1 LEU 108 HA -0.01 0.16 0.78 -0.75 4.35 4.52 1s08A1 LEU 108 HB2 -0.25 -0.01 0.16 -0.04 1.64 1.50 1s08A1 LEU 108 HB3 -0.13 -0.02 0.13 -0.04 1.64 1.57 1s08A1 LEU 108 HG -0.05 0.02 -0.04 -0.04 1.64 1.53 1s08A1 LEU 108 HD13 -0.16 0.01 0.04 -0.04 0.93 0.77 1s08A1 LEU 108 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1s08A1 ALA 109 H 0.04 0.56 0.17 -0.55 8.40 8.62 1s08A1 ALA 109 HA 0.07 0.15 0.57 -0.75 4.34 4.37 1s08A1 ALA 109 HB3 0.22 -0.02 -0.13 -0.04 1.41 1.43 1s08A1 ASP 110 H 0.10 0.06 0.09 -0.55 8.40 8.10 1s08A1 ASP 110 HA 0.03 0.28 0.71 -0.75 4.63 4.90 1s08A1 ASP 110 HB2 0.03 0.03 -0.06 -0.04 2.71 2.67 1s08A1 ASP 110 HB3 0.04 0.09 -0.04 -0.04 2.70 2.75 1s08A1 SER 111 H 0.06 0.05 0.12 -0.55 8.46 8.14 1s08A1 SER 111 HA 0.04 0.33 0.91 -0.75 4.49 5.01 1s08A1 SER 111 HB2 0.04 0.06 0.10 -0.04 3.95 4.10 1s08A1 SER 111 HB3 0.04 0.12 -0.08 -0.04 3.93 3.96 1s08A1 GLY 112 H 0.04 0.28 0.15 -0.55 8.43 8.35 1s08A1 GLY 112 HA2 0.02 0.16 0.40 -0.51 4.01 4.07 1s08A1 GLY 112 HA3 0.01 0.14 0.30 -0.51 4.01 3.95 1s08A1 SER 113 H 0.01 0.13 -0.07 -0.55 8.46 7.98 1s08A1 SER 113 HA -0.05 0.27 0.49 -0.75 4.49 4.44 1s08A1 SER 113 HB2 0.01 0.05 0.09 -0.04 3.95 4.05 1s08A1 SER 113 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.91 1s08A1 VAL 114 H 0.03 0.08 -0.36 -0.55 8.24 7.44 1s08A1 VAL 114 HA 0.05 0.08 0.40 -0.75 4.13 3.91 1s08A1 VAL 114 HB 0.08 -0.01 0.13 -0.04 2.12 2.28 1s08A1 VAL 114 HG13 0.17 0.03 -0.10 -0.04 0.97 1.03 1s08A1 VAL 114 HG23 0.10 0.00 0.03 -0.04 0.95 1.04 1s08A1 ALA 115 H 0.02 0.38 -0.15 -0.55 8.40 8.10 1s08A1 ALA 115 HA -0.00 0.07 0.33 -0.75 4.34 3.97 1s08A1 ALA 115 HB3 0.01 0.03 0.00 -0.04 1.41 1.42 1s08A1 VAL 116 H -0.04 0.45 -0.25 -0.55 8.24 7.84 1s08A1 VAL 116 HA -0.09 0.05 0.42 -0.75 4.13 3.76 1s08A1 VAL 116 HB -0.07 0.08 0.18 -0.04 2.12 2.27 1s08A1 VAL 116 HG13 -0.14 0.01 -0.18 -0.04 0.97 0.62 1s08A1 VAL 116 HG23 -0.05 0.04 0.01 -0.04 0.95 0.90 1s08A1 GLU 117 H -0.04 0.45 -0.08 -0.55 8.60 8.38 1s08A1 GLU 117 HA -0.04 0.03 0.35 -0.75 4.29 3.87 1s08A1 GLU 117 HB2 0.04 0.11 0.16 -0.04 2.09 2.37 1s08A1 GLU 117 HB3 0.08 0.02 0.02 -0.04 1.99 2.07 1s08A1 GLU 117 HG2 -0.02 0.03 0.03 -0.04 2.34 2.35 1s08A1 GLU 117 HG3 0.04 -0.08 -0.07 -0.04 2.34 2.19 1s08A1 VAL 118 H -0.12 0.44 -0.38 -0.55 8.24 7.63 1s08A1 VAL 118 HA -0.03 0.04 0.33 -0.75 4.13 3.72 1s08A1 VAL 118 HB -0.21 0.18 0.13 -0.04 2.12 2.18 1s08A1 VAL 118 HG13 -0.52 0.00 -0.18 -0.04 0.97 0.23 1s08A1 VAL 118 HG23 -0.77 0.03 -0.06 -0.04 0.95 0.11 1s08A1 ALA 119 H -0.12 0.38 -0.18 -0.55 8.40 7.93 1s08A1 ALA 119 HA -0.16 0.04 0.38 -0.75 4.34 3.85 1s08A1 ALA 119 HB3 -0.11 0.02 0.00 -0.04 1.41 1.29 1s08A1 MET 120 H -0.08 0.53 -0.23 -0.55 8.47 8.14 1s08A1 MET 120 HA 0.14 0.04 0.34 -0.75 4.52 4.28 1s08A1 MET 120 HB2 -0.10 0.03 0.07 -0.04 2.15 2.11 1s08A1 MET 120 HB3 -0.16 0.02 -0.09 -0.04 2.03 1.75 1s08A1 MET 120 HG2 -0.89 0.01 -0.11 -0.04 2.63 1.60 1s08A1 MET 120 HG3 -0.28 0.06 -0.07 -0.04 2.56 2.23 1s08A1 MET 120 HE3 -0.79 0.05 -0.14 -0.04 2.10 1.18 1s08A1 LYS 121 H 0.08 0.58 -0.14 -0.55 8.42 8.39 1s08A1 LYS 121 HA 0.17 0.02 0.46 -0.75 4.32 4.22 1s08A1 LYS 121 HB2 0.33 0.09 0.12 -0.04 1.87 2.37 1s08A1 LYS 121 HB3 0.26 -0.02 -0.01 -0.04 1.79 1.98 1s08A1 LYS 121 HG2 0.10 -0.03 0.03 -0.04 1.46 1.52 1s08A1 LYS 121 HG3 0.11 0.11 0.08 -0.04 1.46 1.72 1s08A1 LYS 121 HD2 0.16 -0.13 -0.06 -0.04 1.69 1.62 1s08A1 LYS 121 HD3 0.31 -0.05 -0.15 -0.04 1.68 1.74 1s08A1 LYS 121 HE2 -0.06 0.09 -0.01 -0.04 2.99 2.97 1s08A1 LYS 121 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1s08A1 MET 122 H 0.01 0.56 -0.24 -0.55 8.47 8.26 1s08A1 MET 122 HA -0.04 0.01 0.37 -0.75 4.52 4.10 1s08A1 MET 122 HB2 -0.19 0.14 0.13 -0.04 2.15 2.19 1s08A1 MET 122 HB3 -0.24 -0.06 -0.11 -0.04 2.03 1.59 1s08A1 MET 122 HG2 -0.92 -0.02 -0.06 -0.04 2.63 1.59 1s08A1 MET 122 HG3 -0.94 0.18 -0.03 -0.04 2.56 1.73 1s08A1 MET 122 HE3 -0.54 0.01 -0.15 -0.04 2.10 1.38 1s08A1 ALA 123 H 0.05 0.51 -0.21 -0.55 8.40 8.21 1s08A1 ALA 123 HA -0.06 0.01 0.42 -0.75 4.34 3.96 1s08A1 ALA 123 HB3 0.16 0.03 -0.02 -0.04 1.41 1.54 1s08A1 LEU 124 H 0.19 0.42 -0.20 -0.55 8.37 8.24 1s08A1 LEU 124 HA 0.19 0.14 0.55 -0.75 4.35 4.47 1s08A1 LEU 124 HB2 0.16 0.02 0.18 -0.04 1.64 1.96 1s08A1 LEU 124 HB3 0.12 -0.03 0.05 -0.04 1.64 1.73 1s08A1 LEU 124 HG 0.32 0.19 0.04 -0.04 1.64 2.15 1s08A1 LEU 124 HD13 0.19 -0.04 -0.05 -0.04 0.93 0.99 1s08A1 LEU 124 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1s08A1 GLN 125 H 0.15 0.70 0.05 -0.55 8.47 8.83 1s08A1 GLN 125 HA 0.09 -0.01 0.46 -0.75 4.36 4.15 1s08A1 GLN 125 HB2 0.19 0.14 0.20 -0.04 2.15 2.65 1s08A1 GLN 125 HB3 0.13 0.02 0.06 -0.04 2.02 2.18 1s08A1 GLN 125 HG2 0.08 -0.01 0.10 -0.04 2.40 2.53 1s08A1 GLN 125 HG3 0.12 -0.02 0.07 -0.04 2.39 2.52 1s08A1 GLN 125 HE21 0.09 0.04 0.10 -0.04 6.97 7.16 1s08A1 GLN 125 HE22 0.07 0.04 0.11 -0.04 7.69 7.88 1s08A1 TYR 126 H 0.12 0.50 -0.33 -0.55 8.29 8.03 1s08A1 TYR 126 HA -0.16 0.02 0.36 -0.75 4.56 4.03 1s08A1 TYR 126 HB2 -0.23 0.01 0.11 -0.04 3.06 2.90 1s08A1 TYR 126 HB3 -0.37 0.18 0.20 -0.04 2.98 2.95 1s08A1 TYR 126 HD2 -1.17 0.05 -0.02 -0.04 7.15 5.97 1s08A1 TYR 126 HE2 -1.19 0.04 -0.10 -0.04 6.85 5.56 1s08A1 TRP 127 H 0.12 0.46 -0.02 -0.55 7.97 7.98 1s08A1 TRP 127 HA -0.13 0.02 0.44 -0.75 4.62 4.20 1s08A1 TRP 127 HB2 -0.00 0.10 0.23 -0.04 3.23 3.52 1s08A1 TRP 127 HB3 -0.02 0.08 0.08 -0.04 3.23 3.32 1s08A1 TRP 127 HD1 -0.01 0.06 0.11 -0.04 7.22 7.34 1s08A1 TRP 127 HE1 -0.02 0.46 0.32 -0.04 10.20 10.92 1s08A1 TRP 127 HE3 -0.04 -0.09 0.01 -0.04 7.59 7.43 1s08A1 TRP 127 HZ2 0.06 -0.05 0.20 -0.04 7.44 7.61 1s08A1 TRP 127 HZ3 0.02 -0.04 -0.00 -0.04 7.13 7.06 1s08A1 TRP 127 HH2 0.10 0.16 0.08 -0.04 7.19 7.49 1s08A1 GLN 128 H 0.15 0.55 -0.10 -0.55 8.47 8.53 1s08A1 GLN 128 HA 0.08 -0.01 0.49 -0.75 4.36 4.16 1s08A1 GLN 128 HB2 0.07 0.18 0.23 -0.04 2.15 2.59 1s08A1 GLN 128 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 1s08A1 GLN 128 HG2 0.04 -0.07 0.03 -0.04 2.40 2.36 1s08A1 GLN 128 HG3 0.07 0.00 0.05 -0.04 2.39 2.48 1s08A1 GLN 128 HE21 0.04 -0.06 -0.03 -0.04 6.97 6.88 1s08A1 GLN 128 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 1s08A1 ALA 129 H -0.04 0.49 -0.32 -0.55 8.40 7.99 1s08A1 ALA 129 HA -0.04 -0.06 0.41 -0.75 4.34 3.90 1s08A1 ALA 129 HB3 -0.12 0.02 0.14 -0.04 1.41 1.41 1s08A1 LYS 130 H -0.16 0.37 -0.17 -0.55 8.42 7.91 1s08A1 LYS 130 HA -0.09 0.05 0.62 -0.75 4.32 4.15 1s08A1 LYS 130 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1s08A1 LYS 130 HB3 0.03 -0.06 0.12 -0.04 1.79 1.85 1s08A1 LYS 130 HG2 -0.26 -0.06 0.01 -0.04 1.46 1.12 1s08A1 LYS 130 HG3 -0.63 0.08 -0.01 -0.04 1.46 0.86 1s08A1 LYS 130 HD2 -1.45 -0.06 -0.06 -0.04 1.69 0.08 1s08A1 LYS 130 HD3 -0.66 0.03 -0.02 -0.04 1.68 0.99 1s08A1 LYS 130 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.83 1s08A1 LYS 130 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1s08A1 GLY 131 H 0.02 0.42 -0.64 -0.55 8.43 7.68 1s08A1 GLY 131 HA2 0.03 0.04 0.31 -0.51 4.01 3.87 1s08A1 GLY 131 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 1s08A1 GLU 132 H 0.14 0.61 -0.05 -0.55 8.60 8.75 1s08A1 GLU 132 HA 0.02 0.04 0.72 -0.75 4.29 4.32 1s08A1 GLU 132 HB2 0.27 0.03 -0.11 -0.04 2.09 2.24 1s08A1 GLU 132 HB3 -0.02 -0.02 -0.15 -0.04 1.99 1.77 1s08A1 GLU 132 HG2 -0.14 0.07 -0.08 -0.04 2.34 2.15 1s08A1 GLU 132 HG3 0.00 -0.03 0.00 -0.04 2.34 2.28 1s08A1 ALA 133 H -0.02 0.16 0.07 -0.55 8.40 8.06 1s08A1 ALA 133 HA -0.02 0.01 0.31 -0.75 4.34 3.89 1s08A1 ALA 133 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 1s08A1 ARG 134 H -0.05 0.33 0.23 -0.55 8.46 8.42 1s08A1 ARG 134 HA -0.28 0.14 0.73 -0.75 4.34 4.17 1s08A1 ARG 134 HB2 -0.50 -0.02 -0.01 -0.04 1.90 1.32 1s08A1 ARG 134 HB3 -0.67 -0.07 -0.36 -0.04 1.80 0.66 1s08A1 ARG 134 HG2 -0.53 0.05 -0.31 -0.04 1.67 0.83 1s08A1 ARG 134 HG3 -0.45 -0.09 -0.68 -0.04 1.67 0.41 1s08A1 ARG 134 HD2 -2.57 -0.10 -0.12 -0.04 3.22 0.39 1s08A1 ARG 134 HD3 -1.62 0.22 -0.22 -0.04 3.22 1.56 1s08A1 GLN 135 H -0.18 0.24 0.16 -0.55 8.47 8.15 1s08A1 GLN 135 HA -0.12 0.21 0.97 -0.75 4.36 4.67 1s08A1 GLN 135 HB2 -0.06 0.01 0.01 -0.04 2.15 2.07 1s08A1 GLN 135 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.10 1s08A1 GLN 135 HG2 0.01 0.03 -0.00 -0.04 2.40 2.40 1s08A1 GLN 135 HG3 -0.03 -0.05 -0.45 -0.04 2.39 1.82 1s08A1 GLN 135 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 1s08A1 GLN 135 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 1s08A1 ARG 136 H -0.27 0.45 0.28 -0.55 8.46 8.37 1s08A1 ARG 136 HA -0.11 0.25 0.95 -0.75 4.34 4.68 1s08A1 ARG 136 HB2 -0.25 -0.03 -0.10 -0.04 1.90 1.49 1s08A1 ARG 136 HB3 -0.20 0.01 -0.00 -0.04 1.80 1.56 1s08A1 ARG 136 HG2 -0.18 -0.01 0.02 -0.04 1.67 1.45 1s08A1 ARG 136 HG3 -0.20 -0.03 -0.06 -0.04 1.67 1.34 1s08A1 ARG 136 HD2 -0.08 0.06 -0.25 -0.04 3.22 2.91 1s08A1 ARG 136 HD3 -0.08 -0.06 -0.07 -0.04 3.22 2.97 1s08A1 PHE 137 H 0.06 0.23 0.23 -0.55 8.34 8.31 1s08A1 PHE 137 HA -0.12 0.20 1.00 -0.75 4.62 4.95 1s08A1 PHE 137 HB2 -0.15 0.01 0.06 -0.04 3.15 3.02 1s08A1 PHE 137 HB3 -0.16 0.02 -0.06 -0.04 3.06 2.83 1s08A1 PHE 137 HD2 -0.08 0.04 -0.13 -0.04 7.28 7.07 1s08A1 PHE 137 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.20 1s08A1 PHE 137 HZ 0.02 0.14 -0.04 -0.04 7.32 7.39 1s08A1 LEU 138 H -0.06 0.59 0.34 -0.55 8.37 8.69 1s08A1 LEU 138 HA -0.21 0.23 1.01 -0.75 4.35 4.63 1s08A1 LEU 138 HB2 -0.20 0.00 -0.06 -0.04 1.64 1.34 1s08A1 LEU 138 HB3 -0.14 -0.01 0.11 -0.04 1.64 1.57 1s08A1 LEU 138 HG -0.22 -0.04 -0.25 -0.04 1.64 1.09 1s08A1 LEU 138 HD13 -0.24 0.02 -0.09 -0.04 0.93 0.58 1s08A1 LEU 138 HD23 -0.62 -0.00 -0.12 -0.04 0.89 0.10 1s08A1 THR 139 H -0.25 0.72 0.38 -0.55 8.28 8.59 1s08A1 THR 139 HA -0.17 0.15 0.91 -0.75 4.39 4.53 1s08A1 THR 139 HB -0.15 -0.08 -0.22 -0.04 4.32 3.83 1s08A1 THR 139 HG23 -0.30 0.06 -0.15 -0.04 1.22 0.79 1s08A1 PHE 140 H 0.06 0.16 0.20 -0.55 8.34 8.21 1s08A1 PHE 140 HA 0.01 0.20 0.78 -0.75 4.62 4.85 1s08A1 PHE 140 HB2 -0.03 -0.12 0.08 -0.04 3.15 3.03 1s08A1 PHE 140 HB3 -0.11 0.24 -0.08 -0.04 3.06 3.07 1s08A1 PHE 140 HD2 -0.18 0.03 -0.07 -0.04 7.28 7.02 1s08A1 PHE 140 HE2 -0.64 -0.04 -0.10 -0.04 7.38 6.56 1s08A1 PHE 140 HZ -1.02 -0.06 -0.10 -0.04 7.32 6.10 1s08A1 ARG 141 H 0.18 0.51 0.06 -0.55 8.46 8.65 1s08A1 ARG 141 HA 0.18 0.04 0.52 -0.75 4.34 4.33 1s08A1 ARG 141 HB2 0.03 -0.13 0.10 -0.04 1.90 1.86 1s08A1 ARG 141 HB3 0.02 -0.02 0.09 -0.04 1.80 1.84 1s08A1 ARG 141 HG2 0.12 -0.00 -0.08 -0.04 1.67 1.66 1s08A1 ARG 141 HG3 0.14 0.25 -0.24 -0.04 1.67 1.78 1s08A1 ARG 141 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 1s08A1 ARG 141 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1s08A1 ASN 142 H 0.04 0.10 0.18 -0.55 8.53 8.30 1s08A1 ASN 142 HA 0.02 0.07 0.35 -0.75 4.76 4.45 1s08A1 ASN 142 HB2 -0.02 0.24 -0.11 -0.04 2.88 2.95 1s08A1 ASN 142 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 1s08A1 ASN 142 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 1s08A1 ASN 142 HD22 -0.00 0.39 0.15 -0.04 7.74 8.23 1s08A1 GLY 143 H 0.12 0.18 -0.21 -0.55 8.43 7.97 1s08A1 GLY 143 HA2 0.03 0.01 0.59 -0.51 4.01 4.13 1s08A1 GLY 143 HA3 0.08 0.16 0.26 -0.51 4.01 3.99 1s08A1 TYR 144 H -0.24 0.20 0.15 -0.55 8.29 7.85 1s08A1 TYR 144 HA -0.14 0.22 0.66 -0.75 4.56 4.55 1s08A1 TYR 144 HB2 -0.08 0.11 -0.14 -0.04 3.06 2.91 1s08A1 TYR 144 HB3 -0.13 -0.15 0.09 -0.04 2.98 2.75 1s08A1 TYR 144 HD2 -0.07 0.06 -0.05 -0.04 7.15 7.06 1s08A1 TYR 144 HE2 -0.04 0.08 -0.10 -0.04 6.85 6.74 1s08A1 HIS 145 H -0.59 0.26 -0.01 -0.55 8.41 7.53 1s08A1 HIS 145 HA -0.29 0.13 0.78 -0.75 4.63 4.50 1s08A1 HIS 145 HB2 -0.20 0.19 -0.11 -0.04 3.26 3.11 1s08A1 HIS 145 HB3 -0.18 -0.07 0.06 -0.04 3.20 2.97 1s08A1 HIS 145 HD2 -0.05 0.30 -0.31 -0.04 6.97 6.86 1s08A1 HIS 145 HE1 -0.02 -0.10 -0.39 -0.04 7.75 7.19 1s08A1 GLY 146 H -1.76 0.13 -0.00 -0.55 8.43 6.24 1s08A1 GLY 146 HA2 -0.26 0.02 0.25 -0.51 4.01 3.50 1s08A1 GLY 146 HA3 -0.20 0.10 0.88 -0.51 4.01 4.28 1s08A1 ASN 147 H -0.03 -0.02 0.15 -0.55 8.53 8.09 1s08A1 ASN 147 HA 0.01 0.30 0.60 -0.75 4.76 4.91 1s08A1 ASN 147 HB2 -0.02 0.00 0.05 -0.04 2.88 2.87 1s08A1 ASN 147 HB3 0.08 0.00 -0.02 -0.04 2.79 2.81 1s08A1 ASN 147 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 1s08A1 ASN 147 HD22 -0.03 0.09 -0.13 -0.04 7.74 7.63 1s08A1 THR 148 H -0.05 -0.10 0.01 -0.55 8.28 7.59 1s08A1 THR 148 HA -0.13 0.22 0.62 -0.75 4.39 4.35 1s08A1 THR 148 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1s08A1 THR 148 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1s08A1 PHE 149 H 0.04 0.16 0.12 -0.55 8.34 8.11 1s08A1 PHE 149 HA 0.01 0.16 0.21 -0.75 4.62 4.25 1s08A1 PHE 149 HB2 0.01 -0.06 0.12 -0.04 3.15 3.17 1s08A1 PHE 149 HB3 0.01 0.11 -0.07 -0.04 3.06 3.07 1s08A1 PHE 149 HD2 0.01 -0.01 0.03 -0.04 7.28 7.28 1s08A1 PHE 149 HE2 0.02 0.02 -0.00 -0.04 7.38 7.38 1s08A1 PHE 149 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 1s08A1 GLY 150 H 0.11 -0.01 -0.20 -0.55 8.43 7.79 1s08A1 GLY 150 HA2 0.03 0.20 0.43 -0.51 4.01 4.16 1s08A1 GLY 150 HA3 0.01 0.03 0.20 -0.51 4.01 3.74 1s08A1 ALA 151 H -0.02 -0.06 -0.31 -0.55 8.40 7.46 1s08A1 ALA 151 HA -0.09 0.09 0.24 -0.75 4.34 3.83 1s08A1 ALA 151 HB3 -0.10 -0.01 -0.34 -0.04 1.41 0.92 1s08A1 MET 152 H -0.01 0.50 -0.36 -0.55 8.47 8.06 1s08A1 MET 152 HA 0.02 -0.00 0.38 -0.75 4.52 4.17 1s08A1 MET 152 HB2 0.06 0.08 -0.07 -0.04 2.15 2.18 1s08A1 MET 152 HB3 0.06 0.04 -0.08 -0.04 2.03 2.00 1s08A1 MET 152 HG2 0.02 -0.02 -0.02 -0.04 2.63 2.56 1s08A1 MET 152 HG3 -0.04 -0.01 -0.20 -0.04 2.56 2.27 1s08A1 MET 152 HE3 0.04 0.01 -0.06 -0.04 2.10 2.05 1s08A1 SER 153 H 0.04 0.31 -0.55 -0.55 8.46 7.71 1s08A1 SER 153 HA 0.12 0.08 0.31 -0.75 4.49 4.25 1s08A1 SER 153 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 1s08A1 SER 153 HB3 0.06 -0.00 0.07 -0.04 3.93 4.02 1s08A1 VAL 154 H 0.04 0.29 -0.65 -0.55 8.24 7.37 1s08A1 VAL 154 HA 0.05 0.21 0.67 -0.75 4.13 4.31 1s08A1 VAL 154 HB -0.02 -0.07 0.03 -0.04 2.12 2.02 1s08A1 VAL 154 HG13 -0.23 -0.00 -0.22 -0.04 0.97 0.47 1s08A1 VAL 154 HG23 -0.11 -0.02 -0.14 -0.04 0.95 0.63 1s08A1 CYS 155 H 0.14 0.35 -0.31 -0.55 8.50 8.14 1s08A1 CYS 155 HA 0.13 0.08 0.62 -0.75 4.58 4.66 1s08A1 CYS 155 HB2 0.05 -0.21 0.04 -0.04 2.97 2.80 1s08A1 CYS 155 HB3 0.08 0.13 0.14 -0.04 2.97 3.28 1s08A1 ASP 156 H 0.09 0.18 0.13 -0.55 8.40 8.25 1s08A1 ASP 156 HA -0.20 0.09 0.36 -0.75 4.63 4.12 1s08A1 ASP 156 HB2 0.04 -0.16 0.26 -0.04 2.71 2.81 1s08A1 ASP 156 HB3 -0.01 0.07 0.16 -0.04 2.70 2.88 1s08A1 PRO 157 HA -0.13 0.16 0.18 -0.51 4.44 4.14 1s08A1 PRO 157 HB2 -0.20 -0.02 0.07 -0.04 2.28 2.09 1s08A1 PRO 157 HB3 -0.18 0.04 0.10 -0.04 2.02 1.93 1s08A1 PRO 157 HG2 -0.61 0.00 0.05 -0.04 2.03 1.43 1s08A1 PRO 157 HG3 -0.94 0.12 0.07 -0.04 2.03 1.24 1s08A1 PRO 157 HD2 -0.46 0.02 0.11 -0.04 3.68 3.31 1s08A1 PRO 157 HD3 -1.26 0.15 0.11 -0.04 3.65 2.61 1s08A1 GLU 171 HA 0.09 -0.09 0.34 -0.75 4.29 3.88 1s08A1 GLU 171 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 1s08A1 GLU 171 HB3 0.04 0.05 -0.04 -0.04 1.99 2.01 1s08A1 GLU 171 HG2 0.05 0.00 0.03 -0.04 2.34 2.39 1s08A1 GLU 171 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 1s08A1 ASN 172 H 0.12 0.10 0.18 -0.55 8.53 8.39 1s08A1 ASN 172 HA -0.08 0.15 0.99 -0.75 4.76 5.07 1s08A1 ASN 172 HB2 -0.22 0.15 0.13 -0.04 2.88 2.90 1s08A1 ASN 172 HB3 -0.23 0.18 0.29 -0.04 2.79 3.00 1s08A1 ASN 172 HD21 0.06 -0.08 -0.09 -0.04 7.03 6.88 1s08A1 ASN 172 HD22 0.01 0.47 -0.04 -0.04 7.74 8.13 1s08A1 LEU 173 H -0.27 0.69 0.37 -0.55 8.37 8.61 1s08A1 LEU 173 HA -0.10 0.13 0.90 -0.75 4.35 4.53 1s08A1 LEU 173 HB2 -0.24 -0.03 0.13 -0.04 1.64 1.46 1s08A1 LEU 173 HB3 -0.18 -0.03 -0.03 -0.04 1.64 1.35 1s08A1 LEU 173 HG -0.30 -0.00 -0.16 -0.04 1.64 1.14 1s08A1 LEU 173 HD13 -0.40 -0.01 -0.16 -0.04 0.93 0.33 1s08A1 LEU 173 HD23 -0.48 0.02 -0.10 -0.04 0.89 0.29 1s08A1 PHE 174 H 0.16 0.20 0.11 -0.55 8.34 8.26 1s08A1 PHE 174 HA 0.02 0.25 0.99 -0.75 4.62 5.13 1s08A1 PHE 174 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 1s08A1 PHE 174 HB3 0.03 -0.02 -0.15 -0.04 3.06 2.88 1s08A1 PHE 174 HD2 0.02 0.01 -0.26 -0.04 7.28 7.02 1s08A1 PHE 174 HE2 0.02 -0.00 -0.36 -0.04 7.38 7.00 1s08A1 PHE 174 HZ 0.02 0.19 -0.25 -0.04 7.32 7.24 1s08A1 ALA 175 H 0.12 0.85 0.31 -0.55 8.40 9.13 1s08A1 ALA 175 HA 0.13 0.10 0.61 -0.75 4.34 4.42 1s08A1 ALA 175 HB3 0.28 -0.02 0.01 -0.04 1.41 1.64 1s08A1 PRO 176 HA 0.04 0.02 0.43 -0.51 4.44 4.42 1s08A1 PRO 176 HB2 0.05 0.06 -0.03 -0.04 2.28 2.32 1s08A1 PRO 176 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1s08A1 PRO 176 HG2 0.12 -0.09 0.13 -0.04 2.03 2.14 1s08A1 PRO 176 HG3 0.08 0.09 0.12 -0.04 2.03 2.27 1s08A1 PRO 176 HD2 0.21 0.01 0.07 -0.04 3.68 3.93 1s08A1 PRO 176 HD3 0.13 0.23 0.19 -0.04 3.65 4.15 1s08A1 ALA 177 H -0.06 0.07 0.14 -0.55 8.40 8.00 1s08A1 ALA 177 HA -0.37 0.15 0.43 -0.75 4.34 3.79 1s08A1 ALA 177 HB3 -0.11 -0.00 -0.04 -0.04 1.41 1.22 1s08A1 PRO 178 HA -0.54 -0.06 0.37 -0.51 4.44 3.70 1s08A1 PRO 178 HB2 -0.63 0.05 -0.04 -0.04 2.28 1.63 1s08A1 PRO 178 HB3 -2.05 -0.04 0.05 -0.04 2.02 -0.07 1s08A1 PRO 178 HG2 -1.11 0.03 -0.01 -0.04 2.03 0.90 1s08A1 PRO 178 HG3 -2.55 -0.00 0.01 -0.04 2.03 -0.55 1s08A1 PRO 178 HD2 -0.69 0.14 0.13 -0.04 3.68 3.22 1s08A1 PRO 178 HD3 -1.96 0.16 0.18 -0.04 3.65 1.99 1s08A1 GLN 179 H 0.12 -0.00 0.22 -0.55 8.47 8.26 1s08A1 GLN 179 HA 0.01 0.20 0.57 -0.75 4.36 4.38 1s08A1 GLN 179 HB2 0.03 -0.15 0.16 -0.04 2.15 2.15 1s08A1 GLN 179 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1s08A1 GLN 179 HG2 0.01 0.09 0.09 -0.04 2.40 2.54 1s08A1 GLN 179 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 1s08A1 GLN 179 HE21 -0.04 -0.10 -0.10 -0.04 6.97 6.69 1s08A1 GLN 179 HE22 -0.06 0.55 -0.00 -0.04 7.69 8.14 1s08A1 SER 180 H 0.24 -0.07 0.10 -0.55 8.46 8.18 1s08A1 SER 180 HA 0.12 0.09 0.51 -0.75 4.49 4.46 1s08A1 SER 180 HB2 0.49 -0.11 0.10 -0.04 3.95 4.39 1s08A1 SER 180 HB3 0.29 0.24 0.00 -0.04 3.93 4.42 1s08A1 ARG 181 H 0.18 0.12 0.22 -0.55 8.46 8.42 1s08A1 ARG 181 HA 0.18 0.22 0.76 -0.75 4.34 4.74 1s08A1 ARG 181 HB2 0.10 -0.03 0.16 -0.04 1.90 2.09 1s08A1 ARG 181 HB3 0.08 0.02 0.13 -0.04 1.80 1.99 1s08A1 ARG 181 HG2 0.08 0.06 0.06 -0.04 1.67 1.83 1s08A1 ARG 181 HG3 0.09 0.05 0.14 -0.04 1.67 1.91 1s08A1 ARG 181 HD2 0.04 0.01 0.06 -0.04 3.22 3.29 1s08A1 ARG 181 HD3 0.05 -0.06 0.09 -0.04 3.22 3.26 1s08A1 MET 182 H 0.07 0.50 -0.09 -0.55 8.47 8.40 1s08A1 MET 182 HA -0.06 -0.00 -0.06 -0.75 4.52 3.64 1s08A1 MET 182 HB2 -0.08 0.09 -0.22 -0.04 2.15 1.90 1s08A1 MET 182 HB3 -0.03 0.03 -0.01 -0.04 2.03 1.98 1s08A1 MET 182 HG2 -0.16 -0.03 0.01 -0.04 2.63 2.41 1s08A1 MET 182 HG3 -0.10 0.03 0.07 -0.04 2.56 2.52 1s08A1 MET 182 HE3 -0.45 -0.01 0.04 -0.04 2.10 1.64 1s08A1 GLY 184 HA2 0.10 -0.14 0.32 -0.51 4.01 3.78 1s08A1 GLY 184 HA3 0.15 -0.05 0.24 -0.51 4.01 3.85 1s08A1 GLU 185 H 0.12 0.03 0.15 -0.55 8.60 8.35 1s08A1 GLU 185 HA 0.22 0.17 0.79 -0.75 4.29 4.72 1s08A1 GLU 185 HB2 0.07 -0.03 0.07 -0.04 2.09 2.16 1s08A1 GLU 185 HB3 0.10 -0.01 0.11 -0.04 1.99 2.14 1s08A1 GLU 185 HG2 0.10 0.01 0.07 -0.04 2.34 2.47 1s08A1 GLU 185 HG3 0.09 0.03 -0.03 -0.04 2.34 2.39 1s08A1 TRP 186 H 0.21 0.14 0.17 -0.55 7.97 7.94 1s08A1 TRP 186 HA -0.20 0.09 0.65 -0.75 4.62 4.41 1s08A1 TRP 186 HB2 -0.70 0.05 -0.01 -0.04 3.23 2.53 1s08A1 TRP 186 HB3 -0.21 0.03 0.12 -0.04 3.23 3.13 1s08A1 TRP 186 HD1 -0.14 0.02 -0.14 -0.04 7.22 6.91 1s08A1 TRP 186 HE1 -0.19 0.01 -0.12 -0.04 10.20 9.87 1s08A1 TRP 186 HE3 -0.44 0.06 -0.07 -0.04 7.59 7.10 1s08A1 TRP 186 HZ2 -0.46 0.04 -0.11 -0.04 7.44 6.87 1s08A1 TRP 186 HZ3 -1.00 0.01 -0.09 -0.04 7.13 6.01 1s08A1 TRP 186 HH2 -1.59 0.04 -0.14 -0.04 7.19 5.45 1s08A1 ASP 187 H -0.94 0.18 0.13 -0.55 8.40 7.23 1s08A1 ASP 187 HA -0.37 0.20 0.87 -0.75 4.63 4.57 1s08A1 ASP 187 HB2 -0.21 0.15 -0.03 -0.04 2.71 2.58 1s08A1 ASP 187 HB3 -0.36 -0.05 0.20 -0.04 2.70 2.44 1s08A1 GLU 188 H -0.37 0.28 0.08 -0.55 8.60 8.05 1s08A1 GLU 188 HA -0.43 0.08 0.29 -0.75 4.29 3.46 1s08A1 GLU 188 HB2 -0.04 0.05 0.12 -0.04 2.09 2.17 1s08A1 GLU 188 HB3 -0.09 0.03 0.02 -0.04 1.99 1.91 1s08A1 GLU 188 HG2 0.03 0.05 0.00 -0.04 2.34 2.38 1s08A1 GLU 188 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 1s08A1 ARG 189 H -0.26 0.06 -0.46 -0.55 8.46 7.25 1s08A1 ARG 189 HA -0.09 0.10 0.39 -0.75 4.34 3.98 1s08A1 ARG 189 HB2 -0.09 0.02 0.06 -0.04 1.90 1.84 1s08A1 ARG 189 HB3 -0.13 0.02 -0.01 -0.04 1.80 1.65 1s08A1 ARG 189 HG2 -0.04 0.00 -0.09 -0.04 1.67 1.50 1s08A1 ARG 189 HG3 -0.04 -0.00 0.07 -0.04 1.67 1.66 1s08A1 ARG 189 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.14 1s08A1 ARG 189 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.13 1s08A1 ASP 190 H -0.38 0.51 -0.13 -0.55 8.40 7.86 1s08A1 ASP 190 HA -0.00 0.06 0.41 -0.75 4.63 4.35 1s08A1 ASP 190 HB2 -0.43 0.09 0.24 -0.04 2.71 2.56 1s08A1 ASP 190 HB3 -0.61 0.03 0.04 -0.04 2.70 2.13 1s08A1 MET 191 H -0.23 0.37 -0.45 -0.55 8.47 7.61 1s08A1 MET 191 HA 0.19 0.06 0.38 -0.75 4.52 4.39 1s08A1 MET 191 HB2 -0.06 0.24 0.11 -0.04 2.15 2.40 1s08A1 MET 191 HB3 0.04 -0.05 0.07 -0.04 2.03 2.06 1s08A1 MET 191 HG2 -0.45 -0.07 -0.06 -0.04 2.63 2.00 1s08A1 MET 191 HG3 -0.00 0.02 -0.01 -0.04 2.56 2.53 1s08A1 MET 191 HE3 0.15 -0.01 -0.01 -0.04 2.10 2.18 1s08A1 VAL 192 H 0.05 0.55 -0.22 -0.55 8.24 8.07 1s08A1 VAL 192 HA 0.08 0.03 0.17 -0.75 4.13 3.65 1s08A1 VAL 192 HB 0.05 0.01 0.16 -0.04 2.12 2.29 1s08A1 VAL 192 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1s08A1 VAL 192 HG23 0.01 0.03 0.09 -0.04 0.95 1.03 1s08A1 GLY 193 H 0.13 0.20 0.01 -0.55 8.43 8.22 1s08A1 GLY 193 HA2 0.10 0.05 0.41 -0.51 4.01 4.06 1s08A1 GLY 193 HA3 0.14 0.08 0.36 -0.51 4.01 4.09 1s08A1 PHE 194 H 0.42 0.16 -0.39 -0.55 8.34 7.97 1s08A1 PHE 194 HA 0.17 0.05 0.29 -0.75 4.62 4.37 1s08A1 PHE 194 HB2 0.50 0.02 0.04 -0.04 3.15 3.67 1s08A1 PHE 194 HB3 0.41 0.05 0.08 -0.04 3.06 3.56 1s08A1 PHE 194 HD2 0.23 0.02 -0.21 -0.04 7.28 7.28 1s08A1 PHE 194 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 1s08A1 PHE 194 HZ 0.04 0.02 -0.09 -0.04 7.32 7.25 1s08A1 ALA 195 H 0.31 0.63 0.06 -0.55 8.40 8.85 1s08A1 ALA 195 HA 0.20 0.02 0.44 -0.75 4.34 4.24 1s08A1 ALA 195 HB3 0.14 0.01 0.06 -0.04 1.41 1.58 1s08A1 ARG 196 H 0.10 0.54 -0.15 -0.55 8.46 8.40 1s08A1 ARG 196 HA 0.04 0.00 0.43 -0.75 4.34 4.05 1s08A1 ARG 196 HB2 0.05 -0.00 0.09 -0.04 1.90 2.00 1s08A1 ARG 196 HB3 0.06 0.11 0.13 -0.04 1.80 2.07 1s08A1 ARG 196 HG2 0.04 0.02 -0.18 -0.04 1.67 1.51 1s08A1 ARG 196 HG3 0.03 -0.04 0.01 -0.04 1.67 1.62 1s08A1 ARG 196 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 1s08A1 ARG 196 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 1s08A1 LEU 197 H 0.02 0.42 -0.13 -0.55 8.37 8.14 1s08A1 LEU 197 HA 0.10 0.02 0.37 -0.75 4.35 4.08 1s08A1 LEU 197 HB2 -0.14 0.13 0.10 -0.04 1.64 1.69 1s08A1 LEU 197 HB3 -0.08 -0.03 -0.08 -0.04 1.64 1.40 1s08A1 LEU 197 HG 0.03 0.04 0.07 -0.04 1.64 1.74 1s08A1 LEU 197 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.69 1s08A1 LEU 197 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1s08A1 MET 198 H -0.10 0.47 -0.19 -0.55 8.47 8.10 1s08A1 MET 198 HA -0.07 0.00 0.29 -0.75 4.52 3.99 1s08A1 MET 198 HB2 -0.13 0.03 0.07 -0.04 2.15 2.07 1s08A1 MET 198 HB3 0.03 0.08 0.15 -0.04 2.03 2.25 1s08A1 MET 198 HG2 0.10 -0.04 -0.06 -0.04 2.63 2.60 1s08A1 MET 198 HG3 0.03 0.01 -0.18 -0.04 2.56 2.39 1s08A1 MET 198 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.94 1s08A1 ALA 199 H 0.02 0.64 -0.09 -0.55 8.40 8.42 1s08A1 ALA 199 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1s08A1 ALA 199 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1s08A1 ALA 200 H -0.02 0.46 -0.17 -0.55 8.40 8.13 1s08A1 ALA 200 HA -0.10 0.03 0.49 -0.75 4.34 4.00 1s08A1 ALA 200 HB3 -0.18 -0.01 0.08 -0.04 1.41 1.27 1s08A1 HIS 201 H 0.04 0.49 -0.13 -0.55 8.41 8.26 1s08A1 HIS 201 HA -0.01 0.20 0.99 -0.75 4.63 5.05 1s08A1 HIS 201 HB2 -0.12 0.10 -0.04 -0.04 3.26 3.15 1s08A1 HIS 201 HB3 -0.19 -0.10 0.08 -0.04 3.20 2.94 1s08A1 HIS 201 HD2 -0.05 0.06 -0.01 -0.04 6.97 6.93 1s08A1 HIS 201 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 1s08A1 ARG 202 H 0.04 0.47 -0.03 -0.55 8.46 8.38 1s08A1 ARG 202 HA -0.06 -0.03 0.34 -0.75 4.34 3.84 1s08A1 ARG 202 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1s08A1 ARG 202 HB3 0.01 0.26 0.14 -0.04 1.80 2.17 1s08A1 ARG 202 HG2 0.07 -0.14 -0.04 -0.04 1.67 1.52 1s08A1 ARG 202 HG3 0.01 -0.00 -0.12 -0.04 1.67 1.52 1s08A1 ARG 202 HD2 0.02 0.15 0.12 -0.04 3.22 3.46 1s08A1 ARG 202 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 1s08A1 HIS 203 H 0.21 0.07 -0.49 -0.55 8.41 7.66 1s08A1 HIS 203 HA -0.14 0.13 0.42 -0.75 4.63 4.29 1s08A1 HIS 203 HB2 -0.09 0.00 0.08 -0.04 3.26 3.21 1s08A1 HIS 203 HB3 -0.07 -0.03 0.04 -0.04 3.20 3.09 1s08A1 HIS 203 HD2 -0.06 -0.01 -0.09 -0.04 6.97 6.77 1s08A1 HIS 203 HE1 -0.11 0.17 0.14 -0.04 7.75 7.91 1s08A1 GLU 204 H -0.47 0.60 -0.21 -0.55 8.60 7.98 1s08A1 GLU 204 HA -0.36 0.36 0.85 -0.75 4.29 4.38 1s08A1 GLU 204 HB2 -0.86 -0.05 0.05 -0.04 2.09 1.20 1s08A1 GLU 204 HB3 -0.29 -0.03 -0.01 -0.04 1.99 1.62 1s08A1 GLU 204 HG2 -0.21 -0.13 0.12 -0.04 2.34 2.08 1s08A1 GLU 204 HG3 -0.25 0.05 0.00 -0.04 2.34 2.10 1s08A1 ILE 205 H -0.30 0.29 -0.14 -0.55 8.25 7.55 1s08A1 ILE 205 HA -0.30 0.09 0.68 -0.75 4.18 3.89 1s08A1 ILE 205 HB -0.19 0.08 0.02 -0.04 1.89 1.77 1s08A1 ILE 205 HG12 -0.21 -0.05 -0.24 -0.04 1.49 0.95 1s08A1 ILE 205 HG13 -0.18 0.16 -0.15 -0.04 1.21 1.00 1s08A1 ILE 205 HG23 -0.16 -0.03 -0.28 -0.04 0.93 0.42 1s08A1 ILE 205 HD13 -0.13 -0.02 -0.24 -0.04 0.88 0.44 1s08A1 ALA 206 H -0.42 0.59 0.28 -0.55 8.40 8.32 1s08A1 ALA 206 HA -0.53 0.14 0.56 -0.75 4.34 3.76 1s08A1 ALA 206 HB3 -0.29 0.01 -0.14 -0.04 1.41 0.95 1s08A1 ALA 207 H -0.30 0.27 0.17 -0.55 8.40 7.99 1s08A1 ALA 207 HA 0.06 0.20 0.69 -0.75 4.34 4.53 1s08A1 ALA 207 HB3 0.13 -0.01 -0.19 -0.04 1.41 1.30 1s08A1 VAL 208 H 0.03 0.74 0.35 -0.55 8.24 8.81 1s08A1 VAL 208 HA -0.02 0.30 1.00 -0.75 4.13 4.66 1s08A1 VAL 208 HB 0.05 -0.03 0.13 -0.04 2.12 2.23 1s08A1 VAL 208 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1s08A1 VAL 208 HG23 0.09 0.00 -0.09 -0.04 0.95 0.90 1s08A1 ILE 209 H -0.08 0.58 0.23 -0.55 8.25 8.44 1s08A1 ILE 209 HA -0.10 0.27 0.97 -0.75 4.18 4.58 1s08A1 ILE 209 HB -0.12 -0.01 -0.12 -0.04 1.89 1.60 1s08A1 ILE 209 HG12 -0.90 -0.03 -0.30 -0.04 1.49 0.22 1s08A1 ILE 209 HG13 -0.32 0.03 -0.07 -0.04 1.21 0.82 1s08A1 ILE 209 HG23 -0.21 0.01 -0.06 -0.04 0.93 0.62 1s08A1 ILE 209 HD13 -0.48 -0.02 -0.13 -0.04 0.88 0.20 1s08A1 ILE 210 H -0.05 0.60 0.29 -0.55 8.25 8.53 1s08A1 ILE 210 HA 0.12 0.12 0.70 -0.75 4.18 4.36 1s08A1 ILE 210 HB 0.09 0.07 -0.05 -0.04 1.89 1.95 1s08A1 ILE 210 HG12 -0.01 0.07 -0.06 -0.04 1.49 1.45 1s08A1 ILE 210 HG13 0.10 -0.08 -0.48 -0.04 1.21 0.71 1s08A1 ILE 210 HG23 -0.57 -0.02 -0.28 -0.04 0.93 0.02 1s08A1 ILE 210 HD13 0.02 0.00 -0.21 -0.04 0.88 0.65 1s08A1 GLU 211 H 0.23 0.17 0.12 -0.55 8.60 8.58 1s08A1 GLU 211 HA 0.11 0.21 0.91 -0.75 4.29 4.76 1s08A1 GLU 211 HB2 0.14 -0.04 0.14 -0.04 2.09 2.29 1s08A1 GLU 211 HB3 0.04 0.20 0.16 -0.04 1.99 2.36 1s08A1 GLU 211 HG2 -0.03 -0.00 0.19 -0.04 2.34 2.46 1s08A1 GLU 211 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 1s08A1 PRO 212 HA 0.19 0.06 0.40 -0.51 4.44 4.58 1s08A1 PRO 212 HB2 0.06 -0.01 -0.25 -0.04 2.28 2.04 1s08A1 PRO 212 HB3 0.08 0.06 -0.07 -0.04 2.02 2.05 1s08A1 PRO 212 HG2 0.03 -0.09 0.02 -0.04 2.03 1.95 1s08A1 PRO 212 HG3 0.03 0.03 -0.05 -0.04 2.03 2.00 1s08A1 PRO 212 HD2 0.03 0.22 0.18 -0.04 3.68 4.06 1s08A1 PRO 212 HD3 0.05 0.12 0.13 -0.04 3.65 3.91 1s08A1 ILE 213 H -0.33 0.14 0.00 -0.55 8.25 7.51 1s08A1 ILE 213 HA -0.94 0.06 0.30 -0.75 4.18 2.85 1s08A1 ILE 213 HB -0.09 0.09 0.01 -0.04 1.89 1.86 1s08A1 ILE 213 HG12 0.01 -0.15 -0.47 -0.04 1.49 0.85 1s08A1 ILE 213 HG13 0.02 0.06 -0.07 -0.04 1.21 1.17 1s08A1 ILE 213 HG23 -0.27 0.05 -0.06 -0.04 0.93 0.60 1s08A1 ILE 213 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.67 1s08A1 VAL 214 H -0.06 0.69 -0.09 -0.55 8.24 8.22 1s08A1 VAL 214 HA -0.00 0.46 1.06 -0.75 4.13 4.89 1s08A1 VAL 214 HB 0.03 -0.10 0.05 -0.04 2.12 2.06 1s08A1 VAL 214 HG13 0.19 -0.01 -0.38 -0.04 0.97 0.73 1s08A1 VAL 214 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 1s08A1 GLN 215 H 0.12 0.70 0.09 -0.55 8.47 8.83 1s08A1 GLN 215 HA 0.09 -0.01 0.73 -0.75 4.36 4.42 1s08A1 GLN 215 HB2 0.10 -0.04 0.09 -0.04 2.15 2.25 1s08A1 GLN 215 HB3 0.07 0.15 -0.02 -0.04 2.02 2.19 1s08A1 GLN 215 HG2 0.21 -0.08 -0.09 -0.04 2.40 2.41 1s08A1 GLN 215 HG3 0.32 0.02 -0.19 -0.04 2.39 2.49 1s08A1 GLN 215 HE21 0.04 0.39 -0.20 -0.04 6.97 7.16 1s08A1 GLN 215 HE22 0.17 -0.18 -0.21 -0.04 7.69 7.43 1s08A1 GLY 216 H 0.04 0.12 0.05 -0.55 8.43 8.10 1s08A1 GLY 216 HA2 0.23 0.20 0.26 -0.51 4.01 4.18 1s08A1 GLY 216 HA3 0.18 0.01 0.32 -0.51 4.01 4.01 1s08A1 ALA 217 H 0.07 0.10 0.09 -0.55 8.40 8.12 1s08A1 ALA 217 HA -0.04 0.16 0.34 -0.75 4.34 4.04 1s08A1 ALA 217 HB3 -0.42 0.00 0.04 -0.04 1.41 0.99 1s08A1 GLY 218 H 0.03 -0.05 -0.61 -0.55 8.43 7.26 1s08A1 GLY 218 HA2 -0.02 0.09 0.33 -0.51 4.01 3.90 1s08A1 GLY 218 HA3 0.03 0.23 0.02 -0.51 4.01 3.78 1s08A1 GLY 219 H 0.00 0.23 -0.36 -0.55 8.43 7.75 1s08A1 GLY 219 HA2 0.00 0.01 0.13 -0.51 4.01 3.64 1s08A1 GLY 219 HA3 0.01 0.13 0.69 -0.51 4.01 4.32 1s08A1 MET 220 H 0.02 0.48 0.28 -0.55 8.47 8.70 1s08A1 MET 220 HA 0.06 -0.01 0.38 -0.75 4.52 4.19 1s08A1 MET 220 HB2 -0.05 0.09 -0.15 -0.04 2.15 2.00 1s08A1 MET 220 HB3 -0.05 -0.03 0.09 -0.04 2.03 1.99 1s08A1 MET 220 HG2 -0.20 0.02 -0.12 -0.04 2.63 2.29 1s08A1 MET 220 HG3 -0.54 -0.03 -0.15 -0.04 2.56 1.80 1s08A1 MET 220 HE3 -0.33 0.01 -0.15 -0.04 2.10 1.59 1s08A1 ARG 221 H 0.06 0.19 -0.13 -0.55 8.46 8.03 1s08A1 ARG 221 HA 0.05 0.16 0.53 -0.75 4.34 4.32 1s08A1 ARG 221 HB2 0.09 -0.13 -0.05 -0.04 1.90 1.76 1s08A1 ARG 221 HB3 0.06 0.04 -0.08 -0.04 1.80 1.79 1s08A1 ARG 221 HG2 0.02 0.09 -0.13 -0.04 1.67 1.61 1s08A1 ARG 221 HG3 0.03 -0.09 -0.27 -0.04 1.67 1.30 1s08A1 ARG 221 HD2 -0.00 0.04 -0.08 -0.04 3.22 3.14 1s08A1 ARG 221 HD3 -0.01 -0.05 -0.10 -0.04 3.22 3.02 1s08A1 MET 222 H 0.07 0.23 0.08 -0.55 8.47 8.30 1s08A1 MET 222 HA -0.02 0.35 0.95 -0.75 4.52 5.04 1s08A1 MET 222 HB2 0.03 -0.04 0.14 -0.04 2.15 2.23 1s08A1 MET 222 HB3 -0.02 -0.00 0.00 -0.04 2.03 1.96 1s08A1 MET 222 HG2 0.02 -0.01 -0.22 -0.04 2.63 2.39 1s08A1 MET 222 HG3 0.04 0.04 -0.57 -0.04 2.56 2.02 1s08A1 MET 222 HE3 0.05 0.04 -0.26 -0.04 2.10 1.89 1s08A1 TYR 223 H -0.24 0.54 0.22 -0.55 8.29 8.26 1s08A1 TYR 223 HA 0.11 0.22 0.97 -0.75 4.56 5.11 1s08A1 TYR 223 HB2 0.14 0.00 0.03 -0.04 3.06 3.19 1s08A1 TYR 223 HB3 -0.02 0.07 -0.16 -0.04 2.98 2.82 1s08A1 TYR 223 HD2 0.14 0.09 -0.25 -0.04 7.15 7.08 1s08A1 TYR 223 HE2 0.17 -0.01 -0.22 -0.04 6.85 6.75 1s08A1 HIS 224 H 0.64 0.44 -0.06 -0.55 8.41 8.88 1s08A1 HIS 224 HA 0.16 0.26 0.19 -0.75 4.63 4.49 1s08A1 HIS 224 HB2 0.37 0.12 -0.41 -0.04 3.26 3.31 1s08A1 HIS 224 HB3 0.59 -0.23 -0.06 -0.04 3.20 3.46 1s08A1 HIS 224 HD2 0.20 0.31 -0.42 -0.04 6.97 7.01 1s08A1 HIS 224 HE1 -0.05 0.00 -0.02 -0.04 7.75 7.64 1s08A1 PRO 225 HA 0.18 -0.01 0.33 -0.51 4.44 4.43 1s08A1 PRO 225 HB2 0.04 0.09 -0.09 -0.04 2.28 2.28 1s08A1 PRO 225 HB3 0.08 -0.02 -0.16 -0.04 2.02 1.87 1s08A1 PRO 225 HG2 -0.11 0.14 0.07 -0.04 2.03 2.09 1s08A1 PRO 225 HG3 -0.11 0.05 0.07 -0.04 2.03 1.99 1s08A1 PRO 225 HD2 -0.65 0.13 0.14 -0.04 3.68 3.26 1s08A1 PRO 225 HD3 -0.23 0.28 0.22 -0.04 3.65 3.87 1s08A1 GLU 226 H 0.70 0.19 -0.40 -0.55 8.60 8.54 1s08A1 GLU 226 HA -0.21 0.10 0.45 -0.75 4.29 3.88 1s08A1 GLU 226 HB2 -0.49 0.09 0.03 -0.04 2.09 1.67 1s08A1 GLU 226 HB3 -1.19 -0.02 -0.08 -0.04 1.99 0.67 1s08A1 GLU 226 HG2 -2.52 -0.01 -0.07 -0.04 2.34 -0.30 1s08A1 GLU 226 HG3 -1.62 -0.04 -0.15 -0.04 2.34 0.49 1s08A1 TRP 227 H 0.37 0.46 -0.30 -0.55 7.97 7.96 1s08A1 TRP 227 HA 0.11 0.01 0.37 -0.75 4.62 4.36 1s08A1 TRP 227 HB2 0.43 0.33 0.08 -0.04 3.23 4.03 1s08A1 TRP 227 HB3 0.27 -0.00 -0.14 -0.04 3.23 3.32 1s08A1 TRP 227 HD1 0.40 0.07 0.02 -0.04 7.22 7.66 1s08A1 TRP 227 HE1 -0.04 -0.19 0.05 -0.04 10.20 9.98 1s08A1 TRP 227 HE3 0.01 -0.04 -0.02 -0.04 7.59 7.50 1s08A1 TRP 227 HZ2 -0.07 0.08 -0.17 -0.04 7.44 7.23 1s08A1 TRP 227 HZ3 -0.55 0.01 -0.07 -0.04 7.13 6.47 1s08A1 TRP 227 HH2 0.13 -0.00 -0.08 -0.04 7.19 7.20 1s08A1 LEU 228 H 0.31 0.27 -0.33 -0.55 8.37 8.08 1s08A1 LEU 228 HA 0.20 0.03 0.33 -0.75 4.35 4.16 1s08A1 LEU 228 HB2 0.14 0.17 0.08 -0.04 1.64 1.99 1s08A1 LEU 228 HB3 0.11 -0.00 -0.06 -0.04 1.64 1.65 1s08A1 LEU 228 HG 0.34 -0.00 -0.05 -0.04 1.64 1.89 1s08A1 LEU 228 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 1s08A1 LEU 228 HD23 0.27 -0.01 -0.17 -0.04 0.89 0.94 1s08A1 LYS 229 H 0.02 0.37 -0.09 -0.55 8.42 8.17 1s08A1 LYS 229 HA -0.01 0.07 0.40 -0.75 4.32 4.04 1s08A1 LYS 229 HB2 -0.14 0.03 0.20 -0.04 1.87 1.91 1s08A1 LYS 229 HB3 -0.09 -0.02 0.02 -0.04 1.79 1.66 1s08A1 LYS 229 HG2 -0.02 0.09 0.05 -0.04 1.46 1.54 1s08A1 LYS 229 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.49 1s08A1 LYS 229 HD2 -0.10 -0.09 0.01 -0.04 1.69 1.47 1s08A1 LYS 229 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 1s08A1 LYS 229 HE2 -0.01 0.19 -0.01 -0.04 2.99 3.13 1s08A1 LYS 229 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1s08A1 ARG 230 H -0.12 0.62 -0.16 -0.55 8.46 8.25 1s08A1 ARG 230 HA -0.06 0.03 0.38 -0.75 4.34 3.93 1s08A1 ARG 230 HB2 -0.14 0.08 0.10 -0.04 1.90 1.89 1s08A1 ARG 230 HB3 -0.09 -0.04 -0.06 -0.04 1.80 1.57 1s08A1 ARG 230 HG2 -0.31 0.01 0.01 -0.04 1.67 1.34 1s08A1 ARG 230 HG3 -0.39 -0.06 -0.06 -0.04 1.67 1.11 1s08A1 ARG 230 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.11 1s08A1 ARG 230 HD3 -0.12 0.01 -0.04 -0.04 3.22 3.04 1s08A1 ILE 231 H 0.07 0.71 -0.07 -0.55 8.25 8.41 1s08A1 ILE 231 HA 0.02 -0.00 0.40 -0.75 4.18 3.85 1s08A1 ILE 231 HB 0.10 0.04 0.08 -0.04 1.89 2.07 1s08A1 ILE 231 HG12 -0.34 -0.03 -0.05 -0.04 1.49 1.03 1s08A1 ILE 231 HG13 0.05 -0.03 0.01 -0.04 1.21 1.21 1s08A1 ILE 231 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1s08A1 ILE 231 HD13 0.20 -0.02 -0.19 -0.04 0.88 0.83 1s08A1 ARG 232 H 0.04 0.74 -0.21 -0.55 8.46 8.49 1s08A1 ARG 232 HA 0.04 -0.02 0.34 -0.75 4.34 3.94 1s08A1 ARG 232 HB2 0.03 -0.05 0.04 -0.04 1.90 1.88 1s08A1 ARG 232 HB3 0.02 0.14 0.16 -0.04 1.80 2.08 1s08A1 ARG 232 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.62 1s08A1 ARG 232 HG3 0.01 -0.01 -0.22 -0.04 1.67 1.41 1s08A1 ARG 232 HD2 0.01 -0.01 0.00 -0.04 3.22 3.17 1s08A1 ARG 232 HD3 0.00 0.02 0.05 -0.04 3.22 3.26 1s08A1 LYS 233 H 0.01 0.53 -0.15 -0.55 8.42 8.26 1s08A1 LYS 233 HA 0.02 0.02 0.44 -0.75 4.32 4.04 1s08A1 LYS 233 HB2 -0.01 0.11 0.21 -0.04 1.87 2.14 1s08A1 LYS 233 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.68 1s08A1 LYS 233 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.34 1s08A1 LYS 233 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1s08A1 LYS 233 HD2 -0.00 0.16 0.10 -0.04 1.69 1.91 1s08A1 LYS 233 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1s08A1 LYS 233 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1s08A1 LYS 233 HE3 0.01 -0.00 -0.15 -0.04 2.99 2.80 1s08A1 ILE 234 H 0.06 0.65 -0.09 -0.55 8.25 8.32 1s08A1 ILE 234 HA 0.08 0.01 0.43 -0.75 4.18 3.95 1s08A1 ILE 234 HB 0.16 0.07 0.12 -0.04 1.89 2.21 1s08A1 ILE 234 HG12 0.13 -0.03 -0.01 -0.04 1.49 1.54 1s08A1 ILE 234 HG13 0.08 -0.01 0.00 -0.04 1.21 1.24 1s08A1 ILE 234 HG23 0.21 -0.01 -0.18 -0.04 0.93 0.91 1s08A1 ILE 234 HD13 0.17 -0.02 -0.14 -0.04 0.88 0.84 1s08A1 CYS 235 H 0.09 0.62 -0.12 -0.55 8.50 8.53 1s08A1 CYS 235 HA 0.09 -0.03 0.42 -0.75 4.58 4.30 1s08A1 CYS 235 HB2 0.06 0.06 0.13 -0.04 2.97 3.18 1s08A1 CYS 235 HB3 0.06 0.34 -0.02 -0.04 2.97 3.31 1s08A1 ASP 236 H 0.05 0.61 -0.14 -0.55 8.40 8.37 1s08A1 ASP 236 HA 0.04 -0.01 0.35 -0.75 4.63 4.27 1s08A1 ASP 236 HB2 0.03 0.12 0.21 -0.04 2.71 3.03 1s08A1 ASP 236 HB3 0.03 -0.07 0.01 -0.04 2.70 2.63 1s08A1 ARG 237 H 0.05 0.44 -0.24 -0.55 8.46 8.16 1s08A1 ARG 237 HA 0.04 0.01 0.32 -0.75 4.34 3.96 1s08A1 ARG 237 HB2 0.04 0.00 0.20 -0.04 1.90 2.10 1s08A1 ARG 237 HB3 0.04 0.00 -0.02 -0.04 1.80 1.79 1s08A1 ARG 237 HG2 0.03 -0.01 0.07 -0.04 1.67 1.71 1s08A1 ARG 237 HG3 0.03 -0.02 0.03 -0.04 1.67 1.66 1s08A1 ARG 237 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.15 1s08A1 ARG 237 HD3 0.03 0.00 -0.01 -0.04 3.22 3.19 1s08A1 GLU 238 H 0.06 0.42 -0.12 -0.55 8.60 8.42 1s08A1 GLU 238 HA 0.04 0.09 0.64 -0.75 4.29 4.31 1s08A1 GLU 238 HB2 0.04 -0.04 0.04 -0.04 2.09 2.10 1s08A1 GLU 238 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1s08A1 GLU 238 HG2 0.06 0.10 0.03 -0.04 2.34 2.48 1s08A1 GLU 238 HG3 0.04 -0.08 -0.02 -0.04 2.34 2.24 1s08A1 GLY 239 H 0.09 0.36 -0.23 -0.55 8.43 8.10 1s08A1 GLY 239 HA2 0.14 -0.02 0.27 -0.51 4.01 3.89 1s08A1 GLY 239 HA3 0.21 0.04 0.47 -0.51 4.01 4.21 1s08A1 ILE 240 H 0.12 0.21 -0.04 -0.55 8.25 7.99 1s08A1 ILE 240 HA 0.37 0.22 0.60 -0.75 4.18 4.61 1s08A1 ILE 240 HB 0.07 -0.12 0.02 -0.04 1.89 1.82 1s08A1 ILE 240 HG12 -0.10 0.30 -0.10 -0.04 1.49 1.55 1s08A1 ILE 240 HG13 -0.00 0.07 -0.27 -0.04 1.21 0.96 1s08A1 ILE 240 HG23 0.05 0.01 -0.34 -0.04 0.93 0.61 1s08A1 ILE 240 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.71 1s08A1 LEU 241 H 0.30 0.43 0.23 -0.55 8.37 8.78 1s08A1 LEU 241 HA -0.02 0.03 0.57 -0.75 4.35 4.17 1s08A1 LEU 241 HB2 0.06 0.12 0.22 -0.04 1.64 1.99 1s08A1 LEU 241 HB3 -0.10 -0.11 -0.03 -0.04 1.64 1.35 1s08A1 LEU 241 HG -0.11 0.18 0.13 -0.04 1.64 1.81 1s08A1 LEU 241 HD13 -0.60 -0.01 -0.00 -0.04 0.93 0.27 1s08A1 LEU 241 HD23 -0.52 -0.02 -0.04 -0.04 0.89 0.27 1s08A1 LEU 242 H -0.03 0.10 0.23 -0.55 8.37 8.12 1s08A1 LEU 242 HA 0.01 0.27 1.05 -0.75 4.35 4.92 1s08A1 LEU 242 HB2 0.02 0.12 -0.00 -0.04 1.64 1.74 1s08A1 LEU 242 HB3 -0.01 -0.12 0.23 -0.04 1.64 1.69 1s08A1 LEU 242 HG -0.01 -0.08 -0.34 -0.04 1.64 1.18 1s08A1 LEU 242 HD13 0.01 0.04 -0.13 -0.04 0.93 0.81 1s08A1 LEU 242 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1s08A1 ILE 243 H -0.02 0.92 0.33 -0.55 8.25 8.93 1s08A1 ILE 243 HA -0.06 0.18 0.99 -0.75 4.18 4.53 1s08A1 ILE 243 HB -0.07 0.01 0.18 -0.04 1.89 1.96 1s08A1 ILE 243 HG12 -0.06 -0.01 -0.14 -0.04 1.49 1.24 1s08A1 ILE 243 HG13 -0.00 0.01 -0.25 -0.04 1.21 0.93 1s08A1 ILE 243 HG23 -0.11 -0.03 -0.23 -0.04 0.93 0.52 1s08A1 ILE 243 HD13 0.04 0.01 -0.25 -0.04 0.88 0.63 1s08A1 ALA 244 H -0.06 0.70 0.34 -0.55 8.40 8.83 1s08A1 ALA 244 HA -0.01 0.27 0.98 -0.75 4.34 4.83 1s08A1 ALA 244 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 1s08A1 ASP 245 H 0.03 0.76 0.29 -0.55 8.40 8.93 1s08A1 ASP 245 HA -0.02 0.04 0.87 -0.75 4.63 4.77 1s08A1 ASP 245 HB2 0.05 0.06 -0.01 -0.04 2.71 2.77 1s08A1 ASP 245 HB3 0.17 0.03 0.15 -0.04 2.70 3.01 1s08A1 GLU 246 H -0.04 0.54 0.27 -0.55 8.60 8.81 1s08A1 GLU 246 HA -0.05 0.09 0.90 -0.75 4.29 4.47 1s08A1 GLU 246 HB2 -0.06 0.21 0.19 -0.04 2.09 2.39 1s08A1 GLU 246 HB3 0.00 -0.10 0.22 -0.04 1.99 2.07 1s08A1 GLU 246 HG2 -0.01 0.05 -0.20 -0.04 2.34 2.14 1s08A1 GLU 246 HG3 -0.05 0.11 -0.04 -0.04 2.34 2.31 1s08A1 ILE 247 H -0.06 0.11 -0.30 -0.55 8.25 7.45 1s08A1 ILE 247 HA -0.01 -0.08 0.46 -0.75 4.18 3.80 1s08A1 ILE 247 HB -0.07 0.02 -0.02 -0.04 1.89 1.79 1s08A1 ILE 247 HG12 0.01 -0.01 -0.45 -0.04 1.49 1.00 1s08A1 ILE 247 HG13 -0.02 0.04 -0.41 -0.04 1.21 0.78 1s08A1 ILE 247 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.74 1s08A1 ILE 247 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 1s08A1 ALA 248 H -0.28 0.02 -0.16 -0.55 8.40 7.44 1s08A1 ALA 248 HA -0.75 0.27 0.79 -0.75 4.34 3.90 1s08A1 ALA 248 HB3 -1.48 0.00 0.02 -0.04 1.41 -0.09 1s08A1 THR 249 H -0.22 -0.05 -0.04 -0.55 8.28 7.42 1s08A1 THR 249 HA -0.06 0.19 0.34 -0.75 4.39 4.11 1s08A1 THR 249 HB 0.01 -0.10 0.13 -0.04 4.32 4.31 1s08A1 THR 249 HG23 -0.06 0.07 0.08 -0.04 1.22 1.26 1s08A1 GLY 250 H -0.07 0.27 -0.34 -0.55 8.43 7.74 1s08A1 GLY 250 HA2 -0.19 -0.09 0.48 -0.51 4.01 3.70 1s08A1 GLY 250 HA3 -0.22 0.09 0.36 -0.51 4.01 3.73 1s08A1 PHE 251 H -1.13 0.28 0.35 -0.55 8.34 7.28 1s08A1 PHE 251 HA -0.62 0.01 0.42 -0.75 4.62 3.68 1s08A1 PHE 251 HB2 -0.14 0.23 -0.09 -0.04 3.15 3.10 1s08A1 PHE 251 HB3 -0.23 -0.01 0.15 -0.04 3.06 2.93 1s08A1 PHE 251 HD2 -0.11 0.09 -0.12 -0.04 7.28 7.09 1s08A1 PHE 251 HE2 0.09 -0.01 -0.01 -0.04 7.38 7.41 1s08A1 PHE 251 HZ 0.11 -0.03 -0.05 -0.04 7.32 7.30 1s08A1 GLY 252 H -0.49 0.34 0.08 -0.55 8.43 7.82 1s08A1 GLY 252 HA2 -0.77 0.03 0.04 -0.51 4.01 2.81 1s08A1 GLY 252 HA3 -0.80 0.11 0.39 -0.51 4.01 3.20 1s08A1 ARG 253 H 0.05 0.33 -0.36 -0.55 8.46 7.93 1s08A1 ARG 253 HA 0.23 0.05 0.21 -0.75 4.34 4.08 1s08A1 ARG 253 HB2 0.30 0.14 0.01 -0.04 1.90 2.31 1s08A1 ARG 253 HB3 0.20 -0.01 0.00 -0.04 1.80 1.96 1s08A1 ARG 253 HG2 0.75 0.04 -0.07 -0.04 1.67 2.35 1s08A1 ARG 253 HG3 0.39 -0.06 -0.25 -0.04 1.67 1.71 1s08A1 ARG 253 HD2 0.23 0.10 -0.12 -0.04 3.22 3.39 1s08A1 ARG 253 HD3 0.29 -0.13 0.02 -0.04 3.22 3.37 1s08A1 THR 254 H 0.09 0.15 -0.23 -0.55 8.28 7.74 1s08A1 THR 254 HA 0.14 0.28 0.58 -0.75 4.39 4.63 1s08A1 THR 254 HB 0.16 0.03 0.06 -0.04 4.32 4.53 1s08A1 THR 254 HG23 0.11 0.03 -0.04 -0.04 1.22 1.28 1s08A1 GLY 255 H 0.15 0.56 -0.33 -0.55 8.43 8.26 1s08A1 GLY 255 HA2 0.19 0.04 0.27 -0.51 4.01 4.00 1s08A1 GLY 255 HA3 0.15 0.14 0.74 -0.51 4.01 4.53 1s08A1 LYS 256 H 0.11 0.06 -0.29 -0.55 8.42 7.74 1s08A1 LYS 256 HA 0.26 0.22 0.70 -0.75 4.32 4.75 1s08A1 LYS 256 HB2 -0.22 -0.01 -0.15 -0.04 1.87 1.45 1s08A1 LYS 256 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.72 1s08A1 LYS 256 HG2 -0.04 0.16 -0.39 -0.04 1.46 1.15 1s08A1 LYS 256 HG3 -0.69 0.01 -0.22 -0.04 1.46 0.53 1s08A1 LYS 256 HD2 -0.30 -0.09 -0.25 -0.04 1.69 1.01 1s08A1 LYS 256 HD3 -0.08 0.01 -0.04 -0.04 1.68 1.53 1s08A1 LYS 256 HE2 -0.06 0.01 -0.10 -0.04 2.99 2.80 1s08A1 LYS 256 HE3 -0.08 0.06 -0.11 -0.04 2.99 2.82 1s08A1 LEU 257 H 0.13 0.21 0.10 -0.55 8.37 8.27 1s08A1 LEU 257 HA -0.79 0.04 0.39 -0.75 4.35 3.24 1s08A1 LEU 257 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 1s08A1 LEU 257 HB3 -0.13 0.02 0.11 -0.04 1.64 1.59 1s08A1 LEU 257 HG -1.13 -0.08 -0.07 -0.04 1.64 0.33 1s08A1 LEU 257 HD13 -0.49 -0.01 -0.01 -0.04 0.93 0.38 1s08A1 LEU 257 HD23 0.08 0.06 0.02 -0.04 0.89 1.01 1s08A1 PHE 258 H -0.06 0.21 -0.02 -0.55 8.34 7.92 1s08A1 PHE 258 HA -0.17 0.17 0.67 -0.75 4.62 4.53 1s08A1 PHE 258 HB2 -0.10 0.03 0.07 -0.04 3.15 3.11 1s08A1 PHE 258 HB3 -0.13 -0.07 0.10 -0.04 3.06 2.92 1s08A1 PHE 258 HD2 -0.22 -0.02 0.04 -0.04 7.28 7.03 1s08A1 PHE 258 HE2 -0.57 0.12 -0.10 -0.04 7.38 6.79 1s08A1 PHE 258 HZ -0.30 0.05 -0.08 -0.04 7.32 6.96 1s08A1 ALA 259 H 0.07 0.22 0.01 -0.55 8.40 8.17 1s08A1 ALA 259 HA 0.12 0.11 0.29 -0.75 4.34 4.10 1s08A1 ALA 259 HB3 0.09 0.04 0.02 -0.04 1.41 1.52 1s08A1 CYS 260 H 0.07 0.08 -0.28 -0.55 8.50 7.82 1s08A1 CYS 260 HA 0.07 0.05 0.36 -0.75 4.58 4.30 1s08A1 CYS 260 HB2 0.01 -0.03 0.02 -0.04 2.97 2.94 1s08A1 CYS 260 HB3 0.01 0.33 0.03 -0.04 2.97 3.30 1s08A1 GLU 261 H 0.02 0.41 -0.50 -0.55 8.60 7.98 1s08A1 GLU 261 HA 0.00 0.06 0.40 -0.75 4.29 3.99 1s08A1 GLU 261 HB2 -0.09 0.23 0.14 -0.04 2.09 2.33 1s08A1 GLU 261 HB3 -0.08 0.03 -0.01 -0.04 1.99 1.89 1s08A1 GLU 261 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 1s08A1 GLU 261 HG3 0.07 -0.04 0.04 -0.04 2.34 2.37 1s08A1 HIS 262 H -0.10 0.36 -0.29 -0.55 8.41 7.84 1s08A1 HIS 262 HA 0.01 0.08 0.44 -0.75 4.63 4.41 1s08A1 HIS 262 HB2 0.00 0.10 0.07 -0.04 3.26 3.40 1s08A1 HIS 262 HB3 -0.01 -0.02 0.02 -0.04 3.20 3.15 1s08A1 HIS 262 HD2 -0.00 -0.01 0.08 -0.04 6.97 6.99 1s08A1 HIS 262 HE1 0.02 0.06 -0.06 -0.04 7.75 7.72 1s08A1 ALA 263 H 0.08 0.35 -0.36 -0.55 8.40 7.92 1s08A1 ALA 263 HA 0.05 0.17 0.75 -0.75 4.34 4.55 1s08A1 ALA 263 HB3 0.07 -0.03 0.01 -0.04 1.41 1.42 1s08A1 GLU 264 H 0.02 0.26 -0.33 -0.55 8.60 8.00 1s08A1 GLU 264 HA 0.01 -0.03 0.32 -0.75 4.29 3.83 1s08A1 GLU 264 HB2 0.01 0.09 -0.09 -0.04 2.09 2.05 1s08A1 GLU 264 HB3 0.01 -0.06 0.17 -0.04 1.99 2.07 1s08A1 GLU 264 HG2 0.00 -0.02 0.07 -0.04 2.34 2.36 1s08A1 GLU 264 HG3 0.01 0.10 -0.12 -0.04 2.34 2.29 1s08A1 ILE 265 H 0.02 0.30 -0.15 -0.55 8.25 7.87 1s08A1 ILE 265 HA 0.00 0.17 0.75 -0.75 4.18 4.35 1s08A1 ILE 265 HB 0.03 -0.06 -0.27 -0.04 1.89 1.56 1s08A1 ILE 265 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.32 1s08A1 ILE 265 HG13 0.01 -0.00 0.04 -0.04 1.21 1.21 1s08A1 ILE 265 HG23 0.03 -0.03 -0.37 -0.04 0.93 0.52 1s08A1 ILE 265 HD13 0.01 0.05 -0.11 -0.04 0.88 0.79 1s08A1 ALA 266 H -0.01 0.25 0.09 -0.55 8.40 8.19 1s08A1 ALA 266 HA -0.04 0.14 0.83 -0.75 4.34 4.52 1s08A1 ALA 266 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.35 1s08A1 PRO 267 HA -0.03 0.11 0.64 -0.51 4.44 4.64 1s08A1 PRO 267 HB2 -0.06 0.14 0.11 -0.04 2.28 2.43 1s08A1 PRO 267 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.89 1s08A1 PRO 267 HG2 -0.09 0.04 -0.21 -0.04 2.03 1.72 1s08A1 PRO 267 HG3 -0.08 -0.05 0.03 -0.04 2.03 1.90 1s08A1 PRO 267 HD2 -0.08 0.11 0.15 -0.04 3.68 3.82 1s08A1 PRO 267 HD3 -0.05 0.12 0.05 -0.04 3.65 3.74 1s08A1 ASP 268 H -0.06 0.33 0.35 -0.55 8.40 8.48 1s08A1 ASP 268 HA -0.09 0.10 0.67 -0.75 4.63 4.55 1s08A1 ASP 268 HB2 -0.11 0.00 0.18 -0.04 2.71 2.75 1s08A1 ASP 268 HB3 -0.17 -0.03 0.10 -0.04 2.70 2.56 1s08A1 ILE 269 H -0.09 0.42 0.24 -0.55 8.25 8.27 1s08A1 ILE 269 HA -0.11 0.31 0.98 -0.75 4.18 4.60 1s08A1 ILE 269 HB -0.10 -0.07 0.06 -0.04 1.89 1.73 1s08A1 ILE 269 HG12 -0.16 0.04 -0.02 -0.04 1.49 1.30 1s08A1 ILE 269 HG13 -0.16 -0.11 -0.61 -0.04 1.21 0.29 1s08A1 ILE 269 HG23 -0.12 -0.00 -0.13 -0.04 0.93 0.64 1s08A1 ILE 269 HD13 -0.15 0.01 -0.12 -0.04 0.88 0.58 1s08A1 LEU 270 H -0.10 0.93 0.36 -0.55 8.37 9.01 1s08A1 LEU 270 HA -0.10 0.22 1.15 -0.75 4.35 4.86 1s08A1 LEU 270 HB2 -0.15 0.03 -0.08 -0.04 1.64 1.40 1s08A1 LEU 270 HB3 -0.15 -0.01 0.12 -0.04 1.64 1.57 1s08A1 LEU 270 HG -0.18 -0.01 -0.31 -0.04 1.64 1.09 1s08A1 LEU 270 HD13 -0.19 0.01 0.07 -0.04 0.93 0.78 1s08A1 LEU 270 HD23 -0.46 0.01 -0.06 -0.04 0.89 0.33 1s08A1 CYS 271 H -0.07 0.51 0.41 -0.55 8.50 8.79 1s08A1 CYS 271 HA -0.04 0.32 1.15 -0.75 4.58 5.25 1s08A1 CYS 271 HB2 -0.04 -0.16 0.17 -0.04 2.97 2.91 1s08A1 CYS 271 HB3 -0.03 -0.04 -0.04 -0.04 2.97 2.82 1s08A1 LEU 272 H 0.01 0.61 0.38 -0.55 8.37 8.83 1s08A1 LEU 272 HA 0.04 0.15 0.69 -0.75 4.35 4.47 1s08A1 LEU 272 HB2 0.12 -0.01 0.03 -0.04 1.64 1.74 1s08A1 LEU 272 HB3 0.28 0.07 0.04 -0.04 1.64 1.99 1s08A1 LEU 272 HG -0.07 -0.07 -0.50 -0.04 1.64 0.96 1s08A1 LEU 272 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 1s08A1 LEU 272 HD23 -0.15 0.03 -0.03 -0.04 0.89 0.70 1s08A1 GLY 273 H 0.14 0.42 0.21 -0.55 8.43 8.65 1s08A1 GLY 273 HA2 0.08 0.22 0.47 -0.51 4.01 4.27 1s08A1 GLY 273 HA3 0.05 -0.05 0.41 -0.51 4.01 3.91 1s08A1 ALA 275 HA -0.06 -0.02 0.39 -0.75 4.34 3.90 1s08A1 ALA 275 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 1s08A1 LEU 276 H -0.04 0.58 -1.17 -0.55 8.37 7.19 1s08A1 LEU 276 HA -0.90 0.07 0.32 -0.75 4.35 3.09 1s08A1 LEU 276 HB2 0.08 0.04 0.02 -0.04 1.64 1.74 1s08A1 LEU 276 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 1s08A1 LEU 276 HG -0.06 -0.01 -0.31 -0.04 1.64 1.22 1s08A1 LEU 276 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 1s08A1 LEU 276 HD23 0.07 -0.01 -0.38 -0.04 0.89 0.53 1s08A1 THR 277 H -0.09 0.07 -0.28 -0.55 8.28 7.43 1s08A1 THR 277 HA -0.09 0.21 0.64 -0.75 4.39 4.40 1s08A1 THR 277 HB -0.04 -0.05 0.11 -0.04 4.32 4.30 1s08A1 THR 277 HG23 -0.03 0.05 -0.12 -0.04 1.22 1.08 1s08A1 GLY 278 H -0.17 0.65 -0.47 -0.55 8.43 7.89 1s08A1 GLY 278 HA2 -0.21 0.14 0.39 -0.51 4.01 3.82 1s08A1 GLY 278 HA3 -0.00 0.02 0.52 -0.51 4.01 4.03 1s08A1 GLY 279 H -0.06 -0.08 -0.40 -0.55 8.43 7.34 1s08A1 GLY 279 HA2 -0.00 -0.02 0.11 -0.51 4.01 3.59 1s08A1 GLY 279 HA3 -0.06 0.07 0.03 -0.51 4.01 3.53 1s08A1 THR 280 H -0.03 0.15 -0.31 -0.55 8.28 7.53 1s08A1 THR 280 HA 0.00 0.18 0.78 -0.75 4.39 4.59 1s08A1 THR 280 HB -0.01 -0.05 -0.00 -0.04 4.32 4.22 1s08A1 THR 280 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 1s08A1 MET 281 H -0.01 0.18 0.06 -0.55 8.47 8.15 1s08A1 MET 281 HA -0.00 0.11 0.46 -0.75 4.52 4.34 1s08A1 MET 281 HB2 -0.03 -0.05 0.09 -0.04 2.15 2.12 1s08A1 MET 281 HB3 -0.02 0.17 -0.11 -0.04 2.03 2.03 1s08A1 MET 281 HG2 -0.02 -0.10 -0.15 -0.04 2.63 2.32 1s08A1 MET 281 HG3 -0.03 0.10 -0.21 -0.04 2.56 2.39 1s08A1 MET 281 HE3 -0.04 -0.02 -0.08 -0.04 2.10 1.92 1s08A1 THR 282 H -0.01 0.11 0.14 -0.55 8.28 7.96 1s08A1 THR 282 HA 0.02 0.04 0.54 -0.75 4.39 4.24 1s08A1 THR 282 HB 0.02 0.00 0.12 -0.04 4.32 4.42 1s08A1 THR 282 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16 1s08A1 LEU 283 H 0.02 0.21 0.34 -0.55 8.37 8.40 1s08A1 LEU 283 HA 0.01 0.09 0.50 -0.75 4.35 4.20 1s08A1 LEU 283 HB2 -0.01 0.11 0.01 -0.04 1.64 1.71 1s08A1 LEU 283 HB3 -0.01 -0.08 -0.08 -0.04 1.64 1.43 1s08A1 LEU 283 HG 0.00 0.08 -0.02 -0.04 1.64 1.67 1s08A1 LEU 283 HD13 -0.02 0.02 0.11 -0.04 0.93 1.01 1s08A1 LEU 283 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 1s08A1 SER 284 H 0.03 0.57 0.21 -0.55 8.46 8.72 1s08A1 SER 284 HA 0.05 0.20 0.75 -0.75 4.49 4.74 1s08A1 SER 284 HB2 0.04 0.10 -0.00 -0.04 3.95 4.05 1s08A1 SER 284 HB3 0.04 -0.15 -0.72 -0.04 3.93 3.07 1s08A1 ALA 285 H 0.06 0.59 0.31 -0.55 8.40 8.82 1s08A1 ALA 285 HA 0.08 0.18 0.64 -0.75 4.34 4.49 1s08A1 ALA 285 HB3 0.06 0.02 -0.11 -0.04 1.41 1.34 1s08A1 THR 286 H 0.12 0.67 0.29 -0.55 8.28 8.81 1s08A1 THR 286 HA -0.02 0.31 1.18 -0.75 4.39 5.10 1s08A1 THR 286 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 1s08A1 THR 286 HG23 -0.12 -0.00 -0.17 -0.04 1.22 0.88 1s08A1 LEU 287 H -0.06 0.69 0.36 -0.55 8.37 8.81 1s08A1 LEU 287 HA -0.03 0.42 1.17 -0.75 4.35 5.16 1s08A1 LEU 287 HB2 -0.10 -0.07 0.06 -0.04 1.64 1.49 1s08A1 LEU 287 HB3 -0.07 0.05 -0.11 -0.04 1.64 1.47 1s08A1 LEU 287 HG -0.01 -0.03 -0.25 -0.04 1.64 1.30 1s08A1 LEU 287 HD13 -0.04 -0.05 -0.25 -0.04 0.93 0.55 1s08A1 LEU 287 HD23 -0.05 0.01 -0.31 -0.04 0.89 0.49 1s08A1 THR 288 H -0.06 0.50 0.35 -0.55 8.28 8.52 1s08A1 THR 288 HA -0.11 0.28 0.88 -0.75 4.39 4.69 1s08A1 THR 288 HB -0.15 -0.03 -0.19 -0.04 4.32 3.91 1s08A1 THR 288 HG23 -0.12 0.06 -0.08 -0.04 1.22 1.03 1s08A1 THR 289 H -0.11 0.21 0.28 -0.55 8.28 8.10 1s08A1 THR 289 HA -0.06 0.43 0.89 -0.75 4.39 4.89 1s08A1 THR 289 HB -0.05 -0.05 0.25 -0.04 4.32 4.42 1s08A1 THR 289 HG23 -0.08 0.09 0.03 -0.04 1.22 1.23 1s08A1 ARG 290 H -0.04 0.30 0.26 -0.55 8.46 8.42 1s08A1 ARG 290 HA -0.02 0.09 0.50 -0.75 4.34 4.16 1s08A1 ARG 290 HB2 -0.02 0.08 0.19 -0.04 1.90 2.11 1s08A1 ARG 290 HB3 -0.02 0.01 0.08 -0.04 1.80 1.83 1s08A1 ARG 290 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.63 1s08A1 ARG 290 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 1s08A1 ARG 290 HD2 -0.01 0.03 0.02 -0.04 3.22 3.21 1s08A1 ARG 290 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 1s08A1 GLU 291 H -0.03 0.10 -0.05 -0.55 8.60 8.08 1s08A1 GLU 291 HA -0.00 0.10 0.33 -0.75 4.29 3.96 1s08A1 GLU 291 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 1s08A1 GLU 291 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 1s08A1 GLU 291 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 1s08A1 GLU 291 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1s08A1 VAL 292 H -0.09 0.02 -0.29 -0.55 8.24 7.33 1s08A1 VAL 292 HA 0.03 0.14 0.42 -0.75 4.13 3.96 1s08A1 VAL 292 HB -0.16 -0.02 0.13 -0.04 2.12 2.03 1s08A1 VAL 292 HG13 -0.21 0.02 -0.18 -0.04 0.97 0.56 1s08A1 VAL 292 HG23 -0.46 0.01 0.01 -0.04 0.95 0.46 1s08A1 ALA 293 H -0.06 0.48 -0.03 -0.55 8.40 8.25 1s08A1 ALA 293 HA -0.04 0.04 0.42 -0.75 4.34 4.01 1s08A1 ALA 293 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 1s08A1 GLU 294 H -0.01 0.80 -0.13 -0.55 8.60 8.72 1s08A1 GLU 294 HA 0.00 0.03 0.43 -0.75 4.29 4.00 1s08A1 GLU 294 HB2 -0.01 0.10 0.07 -0.04 2.09 2.21 1s08A1 GLU 294 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1s08A1 GLU 294 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1s08A1 GLU 294 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 1s08A1 THR 295 H 0.02 0.33 -0.34 -0.55 8.28 7.73 1s08A1 THR 295 HA -0.05 0.06 0.30 -0.75 4.39 3.94 1s08A1 THR 295 HB 0.11 0.07 0.24 -0.04 4.32 4.69 1s08A1 THR 295 HG23 -0.47 -0.01 -0.07 -0.04 1.22 0.63 1s08A1 ILE 296 H 0.03 0.51 0.01 -0.55 8.25 8.25 1s08A1 ILE 296 HA 0.03 0.10 0.51 -0.75 4.18 4.06 1s08A1 ILE 296 HB 0.13 -0.07 0.08 -0.04 1.89 1.99 1s08A1 ILE 296 HG12 -0.01 0.17 0.13 -0.04 1.49 1.74 1s08A1 ILE 296 HG13 0.06 0.17 -0.09 -0.04 1.21 1.31 1s08A1 ILE 296 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.89 1s08A1 ILE 296 HD13 -0.03 -0.05 -0.04 -0.04 0.88 0.72 1s08A1 SER 297 H 0.02 0.11 -0.64 -0.55 8.46 7.40 1s08A1 SER 297 HA 0.05 0.11 0.02 -0.75 4.49 3.92 1s08A1 SER 297 HB2 0.02 0.01 0.17 -0.04 3.95 4.11 1s08A1 SER 297 HB3 0.02 -0.07 -0.03 -0.04 3.93 3.80 1s08A1 ASN 298 H -0.01 0.51 0.00 -0.55 8.53 8.49 1s08A1 ASN 298 HA -0.00 0.08 0.51 -0.75 4.76 4.59 1s08A1 ASN 298 HB2 -0.02 0.05 0.10 -0.04 2.88 2.96 1s08A1 ASN 298 HB3 -0.02 -0.07 0.17 -0.04 2.79 2.84 1s08A1 ASN 298 HD21 -0.01 -0.11 0.00 -0.04 7.03 6.88 1s08A1 ASN 298 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 1s08A1 GLY 299 H -0.00 0.10 -0.85 -0.55 8.43 7.14 1s08A1 GLY 299 HA2 -0.01 0.16 0.65 -0.51 4.01 4.30 1s08A1 GLY 299 HA3 -0.01 0.08 0.17 -0.51 4.01 3.74 1s08A1 PHE 304 HA 0.02 -0.06 0.22 -0.75 4.62 4.05 1s08A1 PHE 304 HB2 0.02 0.02 -0.01 -0.04 3.15 3.14 1s08A1 PHE 304 HB3 0.08 -0.02 0.04 -0.04 3.06 3.11 1s08A1 PHE 304 HD2 -0.06 0.03 -0.10 -0.04 7.28 7.11 1s08A1 PHE 304 HE2 -0.62 -0.07 -0.25 -0.04 7.38 6.40 1s08A1 PHE 304 HZ -0.28 -0.05 -0.02 -0.04 7.32 6.93 1s08A1 MET 305 H -0.34 0.12 0.01 -0.55 8.47 7.72 1s08A1 MET 305 HA -0.17 0.13 0.32 -0.75 4.52 4.04 1s08A1 MET 305 HB2 -0.20 -0.02 0.19 -0.04 2.15 2.08 1s08A1 MET 305 HB3 -0.14 -0.04 0.11 -0.04 2.03 1.91 1s08A1 MET 305 HG2 -0.05 0.05 -0.03 -0.04 2.63 2.56 1s08A1 MET 305 HG3 -0.04 0.00 0.02 -0.04 2.56 2.50 1s08A1 MET 305 HE3 -0.04 -0.02 -0.02 -0.04 2.10 1.98 1s08A1 HIS 306 H -0.13 0.62 0.28 -0.55 8.41 8.63 1s08A1 HIS 306 HA -0.11 -0.06 0.51 -0.75 4.63 4.22 1s08A1 HIS 306 HB2 -0.95 0.06 -0.42 -0.04 3.26 1.91 1s08A1 HIS 306 HB3 -0.35 0.02 -0.11 -0.04 3.20 2.72 1s08A1 HIS 306 HD2 0.32 -0.01 -0.09 -0.04 6.97 7.15 1s08A1 HIS 306 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.59 1s08A1 GLY 307 H -0.03 0.07 -0.01 -0.55 8.43 7.92 1s08A1 GLY 307 HA2 0.32 0.15 0.45 -0.51 4.01 4.42 1s08A1 GLY 307 HA3 0.14 0.09 0.39 -0.51 4.01 4.12 1s08A1 PRO 308 HA 0.11 0.08 0.59 -0.51 4.44 4.71 1s08A1 PRO 308 HB2 0.14 -0.07 -0.04 -0.04 2.28 2.27 1s08A1 PRO 308 HB3 0.17 -0.00 0.11 -0.04 2.02 2.26 1s08A1 PRO 308 HG2 0.23 -0.02 0.11 -0.04 2.03 2.30 1s08A1 PRO 308 HG3 0.37 0.03 0.07 -0.04 2.03 2.45 1s08A1 PRO 308 HD2 0.17 0.19 0.18 -0.04 3.68 4.17 1s08A1 PRO 308 HD3 0.65 0.16 0.07 -0.04 3.65 4.49 1s08A1 THR 309 H 0.06 0.13 0.18 -0.55 8.28 8.11 1s08A1 THR 309 HA -0.03 0.14 0.42 -0.75 4.39 4.17 1s08A1 THR 309 HB -0.01 -0.08 0.13 -0.04 4.32 4.32 1s08A1 THR 309 HG23 -0.42 0.02 -0.07 -0.04 1.22 0.70 1s08A1 PHE 310 H 0.21 0.00 -0.24 -0.55 8.34 7.76 1s08A1 PHE 310 HA 0.02 0.25 0.60 -0.75 4.62 4.74 1s08A1 PHE 310 HB2 -0.07 -0.07 0.02 -0.04 3.15 2.99 1s08A1 PHE 310 HB3 -0.17 -0.01 0.13 -0.04 3.06 2.97 1s08A1 PHE 310 HD2 -0.61 -0.04 -0.02 -0.04 7.28 6.56 1s08A1 PHE 310 HE2 -0.20 0.01 -0.05 -0.04 7.38 7.11 1s08A1 PHE 310 HZ -0.07 0.03 -0.04 -0.04 7.32 7.20 1s08A1 MET 311 H 0.08 0.47 -0.57 -0.55 8.47 7.90 1s08A1 MET 311 HA -0.04 -0.10 0.24 -0.75 4.52 3.87 1s08A1 MET 311 HB2 0.03 0.10 0.11 -0.04 2.15 2.35 1s08A1 MET 311 HB3 0.05 -0.01 0.05 -0.04 2.03 2.07 1s08A1 MET 311 HG2 -0.26 -0.04 -0.09 -0.04 2.63 2.20 1s08A1 MET 311 HG3 -0.25 0.26 0.08 -0.04 2.56 2.61 1s08A1 MET 311 HE3 -0.95 0.01 0.08 -0.04 2.10 1.20 1s08A1 GLY 312 H -0.22 0.07 0.09 -0.55 8.43 7.81 1s08A1 GLY 312 HA2 -0.41 -0.03 0.30 -0.51 4.01 3.36 1s08A1 GLY 312 HA3 -1.23 0.10 0.32 -0.51 4.01 2.70 1s08A1 ASN 313 H 0.03 0.31 -0.20 -0.55 8.53 8.13 1s08A1 ASN 313 HA 0.34 0.11 0.35 -0.75 4.76 4.80 1s08A1 ASN 313 HB2 0.12 0.18 0.16 -0.04 2.88 3.30 1s08A1 ASN 313 HB3 0.04 -0.09 0.16 -0.04 2.79 2.85 1s08A1 ASN 313 HD21 0.10 0.04 0.01 -0.04 7.03 7.14 1s08A1 ASN 313 HD22 0.48 0.03 0.11 -0.04 7.74 8.31 1s08A1 PRO 314 HA -0.09 -0.03 0.44 -0.51 4.44 4.24 1s08A1 PRO 314 HB2 -0.13 0.26 -0.01 -0.04 2.28 2.36 1s08A1 PRO 314 HB3 -0.35 -0.05 0.07 -0.04 2.02 1.65 1s08A1 PRO 314 HG2 -0.28 -0.01 -0.15 -0.04 2.03 1.55 1s08A1 PRO 314 HG3 -1.10 0.04 0.03 -0.04 2.03 0.96 1s08A1 PRO 314 HD2 0.13 0.05 0.34 -0.04 3.68 4.16 1s08A1 PRO 314 HD3 -0.04 0.28 0.15 -0.04 3.65 3.99 1s08A1 LEU 315 H 0.02 0.49 0.04 -0.55 8.37 8.38 1s08A1 LEU 315 HA -0.01 0.07 0.47 -0.75 4.35 4.13 1s08A1 LEU 315 HB2 0.00 0.05 0.19 -0.04 1.64 1.85 1s08A1 LEU 315 HB3 -0.00 -0.04 0.13 -0.04 1.64 1.68 1s08A1 LEU 315 HG -0.01 -0.03 -0.19 -0.04 1.64 1.37 1s08A1 LEU 315 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.92 1s08A1 LEU 315 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1s08A1 ALA 316 H -0.00 0.15 -0.15 -0.55 8.40 7.85 1s08A1 ALA 316 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1s08A1 ALA 316 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1s08A1 CYS 317 H 0.01 0.50 -0.29 -0.55 8.50 8.17 1s08A1 CYS 317 HA 0.00 0.02 0.33 -0.75 4.58 4.17 1s08A1 CYS 317 HB2 0.06 0.07 -0.04 -0.04 2.97 3.02 1s08A1 CYS 317 HB3 0.05 0.05 -0.29 -0.04 2.97 2.73 1s08A1 ALA 318 H -0.00 0.56 -0.19 -0.55 8.40 8.22 1s08A1 ALA 318 HA 0.01 -0.01 0.39 -0.75 4.34 3.97 1s08A1 ALA 318 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1s08A1 ALA 319 H -0.02 0.49 -0.15 -0.55 8.40 8.18 1s08A1 ALA 319 HA -0.03 0.01 0.50 -0.75 4.34 4.07 1s08A1 ALA 319 HB3 -0.03 0.04 0.11 -0.04 1.41 1.50 1s08A1 ALA 320 H -0.03 0.52 -0.14 -0.55 8.40 8.21 1s08A1 ALA 320 HA -0.09 0.12 0.55 -0.75 4.34 4.17 1s08A1 ALA 320 HB3 -0.05 0.00 0.03 -0.04 1.41 1.35 1s08A1 ASN 321 H -0.02 0.48 -0.23 -0.55 8.53 8.21 1s08A1 ASN 321 HA -0.01 0.02 0.42 -0.75 4.76 4.44 1s08A1 ASN 321 HB2 -0.00 0.11 0.17 -0.04 2.88 3.12 1s08A1 ASN 321 HB3 0.00 -0.05 -0.04 -0.04 2.79 2.66 1s08A1 ASN 321 HD21 0.04 0.20 0.11 -0.04 7.03 7.33 1s08A1 ASN 321 HD22 0.02 -0.08 -0.02 -0.04 7.74 7.62 1s08A1 ALA 322 H -0.03 0.57 -0.06 -0.55 8.40 8.33 1s08A1 ALA 322 HA -0.04 0.01 0.48 -0.75 4.34 4.04 1s08A1 ALA 322 HB3 -0.04 0.00 0.05 -0.04 1.41 1.37 1s08A1 SER 323 H -0.07 0.61 -0.23 -0.55 8.46 8.22 1s08A1 SER 323 HA -0.23 -0.05 0.45 -0.75 4.49 3.91 1s08A1 SER 323 HB2 -0.04 0.01 -0.17 -0.04 3.95 3.71 1s08A1 SER 323 HB3 -0.09 0.19 0.09 -0.04 3.93 4.09 1s08A1 LEU 324 H -0.06 0.80 0.03 -0.55 8.37 8.59 1s08A1 LEU 324 HA -0.02 0.00 0.50 -0.75 4.35 4.08 1s08A1 LEU 324 HB2 -0.00 0.07 0.15 -0.04 1.64 1.82 1s08A1 LEU 324 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 1s08A1 LEU 324 HG -0.11 0.27 0.14 -0.04 1.64 1.89 1s08A1 LEU 324 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1s08A1 LEU 324 HD23 -0.08 -0.03 -0.00 -0.04 0.89 0.75 1s08A1 ALA 325 H -0.03 0.46 -0.35 -0.55 8.40 7.93 1s08A1 ALA 325 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1s08A1 ALA 325 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1s08A1 ILE 326 H -0.11 0.46 -0.17 -0.55 8.25 7.88 1s08A1 ILE 326 HA -0.02 -0.00 0.52 -0.75 4.18 3.93 1s08A1 ILE 326 HB -0.41 0.20 0.17 -0.04 1.89 1.81 1s08A1 ILE 326 HG12 -0.17 -0.09 0.05 -0.04 1.49 1.24 1s08A1 ILE 326 HG13 -0.25 0.19 0.12 -0.04 1.21 1.23 1s08A1 ILE 326 HG23 -0.09 -0.03 -0.05 -0.04 0.93 0.72 1s08A1 ILE 326 HD13 -1.04 -0.04 0.01 -0.04 0.88 -0.23 1s08A1 LEU 327 H 0.06 0.44 -0.17 -0.55 8.37 8.15 1s08A1 LEU 327 HA 0.31 -0.10 0.37 -0.75 4.35 4.19 1s08A1 LEU 327 HB2 0.06 0.19 0.15 -0.04 1.64 2.00 1s08A1 LEU 327 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 1s08A1 LEU 327 HG 0.14 0.12 0.06 -0.04 1.64 1.92 1s08A1 LEU 327 HD13 -0.10 0.00 0.00 -0.04 0.93 0.79 1s08A1 LEU 327 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.81 1s08A1 GLU 328 H 0.09 0.45 -0.24 -0.55 8.60 8.35 1s08A1 GLU 328 HA 0.13 0.01 0.41 -0.75 4.29 4.09 1s08A1 GLU 328 HB2 0.06 0.20 0.17 -0.04 2.09 2.48 1s08A1 GLU 328 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1s08A1 GLU 328 HG2 0.08 -0.03 0.03 -0.04 2.34 2.37 1s08A1 GLU 328 HG3 0.08 0.13 0.02 -0.04 2.34 2.52 1s08A1 SER 329 H 0.10 0.38 -0.33 -0.55 8.46 8.06 1s08A1 SER 329 HA 0.06 0.03 0.43 -0.75 4.49 4.26 1s08A1 SER 329 HB2 0.05 -0.05 0.13 -0.04 3.95 4.04 1s08A1 SER 329 HB3 0.07 0.11 0.18 -0.04 3.93 4.25 1s08A1 GLY 330 H 0.22 0.55 -0.28 -0.55 8.43 8.37 1s08A1 GLY 330 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1s08A1 GLY 330 HA3 -0.05 0.15 0.52 -0.51 4.01 4.13 1s08A1 ASP 331 H 0.07 0.18 -0.27 -0.55 8.40 7.84 1s08A1 ASP 331 HA -0.07 0.08 0.33 -0.75 4.63 4.22 1s08A1 ASP 331 HB2 0.12 0.03 0.01 -0.04 2.71 2.83 1s08A1 ASP 331 HB3 0.06 0.01 0.02 -0.04 2.70 2.74 1s08A1 TRP 332 H 0.21 0.14 -0.31 -0.55 7.97 7.47 1s08A1 TRP 332 HA -0.01 0.09 0.38 -0.75 4.62 4.33 1s08A1 TRP 332 HB2 -0.18 0.07 0.01 -0.04 3.23 3.10 1s08A1 TRP 332 HB3 0.17 0.02 0.04 -0.04 3.23 3.42 1s08A1 TRP 332 HD1 0.06 0.02 0.06 -0.04 7.22 7.32 1s08A1 TRP 332 HE1 0.01 0.10 0.01 -0.04 10.20 10.28 1s08A1 TRP 332 HE3 -0.23 0.00 -0.33 -0.04 7.59 6.99 1s08A1 TRP 332 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.33 1s08A1 TRP 332 HZ3 -0.10 0.03 -0.44 -0.04 7.13 6.58 1s08A1 TRP 332 HH2 -0.08 -0.16 -0.24 -0.04 7.19 6.66 1s08A1 GLN 333 H -1.23 0.37 -0.26 -0.55 8.47 6.80 1s08A1 GLN 333 HA -1.20 0.09 0.30 -0.75 4.36 2.79 1s08A1 GLN 333 HB2 -0.56 0.03 0.10 -0.04 2.15 1.68 1s08A1 GLN 333 HB3 -0.65 0.02 0.08 -0.04 2.02 1.43 1s08A1 GLN 333 HG2 -2.22 -0.05 0.04 -0.04 2.40 0.13 1s08A1 GLN 333 HG3 -1.31 0.15 0.15 -0.04 2.39 1.33 1s08A1 GLN 333 HE21 -0.18 -0.00 0.04 -0.04 6.97 6.79 1s08A1 GLN 333 HE22 -0.37 0.01 0.05 -0.04 7.69 7.34 1s08A1 GLN 334 H -0.26 0.25 -0.17 -0.55 8.47 7.74 1s08A1 GLN 334 HA -0.13 0.09 0.59 -0.75 4.36 4.16 1s08A1 GLN 334 HB2 -0.12 0.01 0.06 -0.04 2.15 2.06 1s08A1 GLN 334 HB3 -0.08 0.08 0.02 -0.04 2.02 2.00 1s08A1 GLN 334 HG2 -0.05 0.01 0.00 -0.04 2.40 2.32 1s08A1 GLN 334 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.29 1s08A1 GLN 334 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.91 1s08A1 GLN 334 HE22 -0.04 -0.03 0.02 -0.04 7.69 7.61 1s08A1 GLN 335 H -0.07 0.39 -0.09 -0.55 8.47 8.15 1s08A1 GLN 335 HA 0.01 0.03 0.60 -0.75 4.36 4.25 1s08A1 GLN 335 HB2 0.06 -0.05 0.21 -0.04 2.15 2.32 1s08A1 GLN 335 HB3 0.09 0.22 0.12 -0.04 2.02 2.42 1s08A1 GLN 335 HG2 0.06 0.01 0.07 -0.04 2.40 2.51 1s08A1 GLN 335 HG3 0.03 -0.04 0.05 -0.04 2.39 2.40 1s08A1 GLN 335 HE21 0.13 -0.08 -0.10 -0.04 6.97 6.88 1s08A1 GLN 335 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.70 1s08A1 VAL 336 H -0.07 0.65 -0.18 -0.55 8.24 8.09 1s08A1 VAL 336 HA -0.04 0.07 0.40 -0.75 4.13 3.82 1s08A1 VAL 336 HB 0.03 0.12 0.14 -0.04 2.12 2.38 1s08A1 VAL 336 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.85 1s08A1 VAL 336 HG23 -0.40 0.02 -0.02 -0.04 0.95 0.51 1s08A1 ALA 337 H -0.07 0.50 -0.00 -0.55 8.40 8.28 1s08A1 ALA 337 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1s08A1 ALA 337 HB3 -0.05 0.02 0.15 -0.04 1.41 1.48 1s08A1 ASP 338 H -0.02 0.55 -0.31 -0.55 8.40 8.07 1s08A1 ASP 338 HA -0.01 -0.02 0.46 -0.75 4.63 4.31 1s08A1 ASP 338 HB2 -0.00 0.18 0.16 -0.04 2.71 3.00 1s08A1 ASP 338 HB3 0.00 -0.08 0.03 -0.04 2.70 2.61 1s08A1 ILE 339 H 0.01 0.47 -0.25 -0.55 8.25 7.93 1s08A1 ILE 339 HA 0.02 -0.04 0.45 -0.75 4.18 3.86 1s08A1 ILE 339 HB 0.03 0.11 0.17 -0.04 1.89 2.15 1s08A1 ILE 339 HG12 0.05 -0.11 -0.01 -0.04 1.49 1.38 1s08A1 ILE 339 HG13 0.04 0.06 0.08 -0.04 1.21 1.34 1s08A1 ILE 339 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 1s08A1 ILE 339 HD13 0.10 0.00 -0.11 -0.04 0.88 0.83 1s08A1 GLU 340 H 0.02 0.59 -0.21 -0.55 8.60 8.45 1s08A1 GLU 340 HA 0.03 0.14 0.34 -0.75 4.29 4.05 1s08A1 GLU 340 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 1s08A1 GLU 340 HB3 0.02 0.09 0.15 -0.04 1.99 2.20 1s08A1 GLU 340 HG2 0.02 -0.03 -0.19 -0.04 2.34 2.09 1s08A1 GLU 340 HG3 0.03 0.01 -0.01 -0.04 2.34 2.32 1s08A1 VAL 341 H 0.01 0.49 -0.08 -0.55 8.24 8.12 1s08A1 VAL 341 HA 0.01 -0.00 0.45 -0.75 4.13 3.83 1s08A1 VAL 341 HB 0.00 0.08 0.17 -0.04 2.12 2.33 1s08A1 VAL 341 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1s08A1 VAL 341 HG23 0.00 0.05 0.07 -0.04 0.95 1.03 1s08A1 GLN 342 H 0.01 0.64 -0.13 -0.55 8.47 8.45 1s08A1 GLN 342 HA 0.01 -0.04 0.42 -0.75 4.36 4.00 1s08A1 GLN 342 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 1s08A1 GLN 342 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 1s08A1 GLN 342 HG2 0.01 0.01 -0.18 -0.04 2.40 2.19 1s08A1 GLN 342 HG3 0.01 -0.05 0.03 -0.04 2.39 2.33 1s08A1 GLN 342 HE21 0.01 -0.13 0.04 -0.04 6.97 6.84 1s08A1 GLN 342 HE22 0.01 0.09 -0.00 -0.04 7.69 7.75 1s08A1 LEU 343 H 0.02 0.80 -0.11 -0.55 8.37 8.53 1s08A1 LEU 343 HA 0.01 -0.05 0.32 -0.75 4.35 3.88 1s08A1 LEU 343 HB2 0.02 0.14 0.11 -0.04 1.64 1.88 1s08A1 LEU 343 HB3 0.02 -0.08 -0.09 -0.04 1.64 1.46 1s08A1 LEU 343 HG 0.02 0.15 -0.02 -0.04 1.64 1.75 1s08A1 LEU 343 HD13 0.03 0.04 -0.34 -0.04 0.93 0.61 1s08A1 LEU 343 HD23 0.00 -0.04 -0.08 -0.04 0.89 0.73 1s08A1 ARG 344 H 0.02 0.67 -0.08 -0.55 8.46 8.52 1s08A1 ARG 344 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 1s08A1 ARG 344 HB2 0.01 0.11 0.19 -0.04 1.90 2.17 1s08A1 ARG 344 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.71 1s08A1 ARG 344 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 1s08A1 ARG 344 HG3 0.02 0.16 0.04 -0.04 1.67 1.85 1s08A1 ARG 344 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.13 1s08A1 ARG 344 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 1s08A1 GLU 345 H 0.01 0.60 -0.11 -0.55 8.60 8.56 1s08A1 GLU 345 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 1s08A1 GLU 345 HB2 0.01 0.23 0.18 -0.04 2.09 2.46 1s08A1 GLU 345 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 1s08A1 GLU 345 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.27 1s08A1 GLU 345 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1s08A1 GLN 346 H 0.01 0.79 -0.02 -0.55 8.47 8.70 1s08A1 GLN 346 HA 0.01 0.06 0.46 -0.75 4.36 4.13 1s08A1 GLN 346 HB2 0.01 0.09 0.03 -0.04 2.15 2.24 1s08A1 GLN 346 HB3 0.01 -0.08 0.04 -0.04 2.02 1.94 1s08A1 GLN 346 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 1s08A1 GLN 346 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 1s08A1 GLN 346 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.85 1s08A1 GLN 346 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1s08A1 LEU 347 H 0.02 0.63 -0.19 -0.55 8.37 8.28 1s08A1 LEU 347 HA 0.02 0.11 0.81 -0.75 4.35 4.54 1s08A1 LEU 347 HB2 0.02 0.15 0.02 -0.04 1.64 1.79 1s08A1 LEU 347 HB3 0.03 -0.08 0.02 -0.04 1.64 1.56 1s08A1 LEU 347 HG 0.01 0.03 -0.06 -0.04 1.64 1.58 1s08A1 LEU 347 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 1s08A1 LEU 347 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1s08A1 ALA 348 H 0.02 0.33 -0.29 -0.55 8.40 7.91 1s08A1 ALA 348 HA 0.02 -0.02 0.33 -0.75 4.34 3.91 1s08A1 ALA 348 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 1s08A1 PRO 349 HA 0.02 0.02 0.35 -0.51 4.44 4.32 1s08A1 PRO 349 HB2 0.03 0.06 -0.09 -0.04 2.28 2.23 1s08A1 PRO 349 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 1s08A1 PRO 349 HG2 0.02 0.07 -0.01 -0.04 2.03 2.08 1s08A1 PRO 349 HG3 0.02 -0.02 0.01 -0.04 2.03 2.00 1s08A1 PRO 349 HD2 0.02 0.25 -0.63 -0.04 3.68 3.27 1s08A1 PRO 349 HD3 0.02 0.25 -0.05 -0.04 3.65 3.83 1s08A1 ALA 350 H 0.03 0.66 -0.40 -0.55 8.40 8.14 1s08A1 ALA 350 HA 0.03 0.03 0.48 -0.75 4.34 4.13 1s08A1 ALA 350 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1s08A1 ARG 351 H 0.02 0.55 -0.23 -0.55 8.46 8.25 1s08A1 ARG 351 HA 0.01 0.08 0.47 -0.75 4.34 4.14 1s08A1 ARG 351 HB2 0.01 0.15 0.09 -0.04 1.90 2.11 1s08A1 ARG 351 HB3 0.01 -0.06 0.10 -0.04 1.80 1.81 1s08A1 ARG 351 HG2 0.02 -0.04 0.02 -0.04 1.67 1.62 1s08A1 ARG 351 HG3 0.02 0.04 0.04 -0.04 1.67 1.73 1s08A1 ARG 351 HD2 0.02 0.01 0.05 -0.04 3.22 3.26 1s08A1 ARG 351 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 1s08A1 ASP 352 H 0.01 0.36 -0.54 -0.55 8.40 7.68 1s08A1 ASP 352 HA 0.00 0.14 0.81 -0.75 4.63 4.83 1s08A1 ASP 352 HB2 0.01 0.13 0.03 -0.04 2.71 2.84 1s08A1 ASP 352 HB3 0.00 -0.09 0.13 -0.04 2.70 2.70 1s08A1 ALA 353 H 0.01 0.40 -0.20 -0.55 8.40 8.06 1s08A1 ALA 353 HA -0.01 0.08 0.76 -0.75 4.34 4.42 1s08A1 ALA 353 HB3 0.01 0.09 0.04 -0.04 1.41 1.50 1s08A1 GLU 354 H -0.03 0.20 0.22 -0.55 8.60 8.44 1s08A1 GLU 354 HA -0.04 0.13 0.30 -0.75 4.29 3.93 1s08A1 GLU 354 HB2 -0.06 -0.05 0.07 -0.04 2.09 2.00 1s08A1 GLU 354 HB3 -0.04 -0.01 0.13 -0.04 1.99 2.03 1s08A1 GLU 354 HG2 -0.05 0.17 0.23 -0.04 2.34 2.65 1s08A1 GLU 354 HG3 -0.09 -0.05 -0.06 -0.04 2.34 2.10 1s08A1 MET 355 H -0.10 0.31 -0.19 -0.55 8.47 7.95 1s08A1 MET 355 HA -0.21 0.09 0.58 -0.75 4.52 4.22 1s08A1 MET 355 HB2 -0.25 0.14 0.00 -0.04 2.15 2.00 1s08A1 MET 355 HB3 -0.86 -0.10 0.08 -0.04 2.03 1.11 1s08A1 MET 355 HG2 -0.20 0.04 -0.38 -0.04 2.63 2.05 1s08A1 MET 355 HG3 -0.68 0.12 -0.27 -0.04 2.56 1.69 1s08A1 MET 355 HE3 -0.66 -0.01 -0.09 -0.04 2.10 1.30 1s08A1 VAL 356 H -0.04 0.41 -0.40 -0.55 8.24 7.66 1s08A1 VAL 356 HA -0.01 0.12 0.82 -0.75 4.13 4.31 1s08A1 VAL 356 HB 0.00 0.18 0.08 -0.04 2.12 2.34 1s08A1 VAL 356 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 1s08A1 VAL 356 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.83 1s08A1 ALA 357 H 0.02 0.82 0.39 -0.55 8.40 9.08 1s08A1 ALA 357 HA 0.00 0.16 0.86 -0.75 4.34 4.61 1s08A1 ALA 357 HB3 0.01 -0.03 -0.17 -0.04 1.41 1.18 1s08A1 ASP 358 H 0.03 0.45 0.26 -0.55 8.40 8.59 1s08A1 ASP 358 HA 0.02 0.09 0.58 -0.75 4.63 4.57 1s08A1 ASP 358 HB2 0.02 0.11 -0.30 -0.04 2.71 2.50 1s08A1 ASP 358 HB3 0.03 -0.07 -0.07 -0.04 2.70 2.55 1s08A1 VAL 359 H 0.03 0.26 0.20 -0.55 8.24 8.17 1s08A1 VAL 359 HA 0.04 0.35 1.04 -0.75 4.13 4.81 1s08A1 VAL 359 HB 0.03 -0.04 0.08 -0.04 2.12 2.14 1s08A1 VAL 359 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 1s08A1 VAL 359 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 1s08A1 ARG 360 H 0.04 0.60 0.33 -0.55 8.46 8.87 1s08A1 ARG 360 HA 0.03 0.09 0.67 -0.75 4.34 4.38 1s08A1 ARG 360 HB2 0.03 -0.01 0.04 -0.04 1.90 1.92 1s08A1 ARG 360 HB3 0.03 0.07 0.03 -0.04 1.80 1.89 1s08A1 ARG 360 HG2 0.03 -0.05 -0.13 -0.04 1.67 1.49 1s08A1 ARG 360 HG3 0.03 0.02 -0.04 -0.04 1.67 1.65 1s08A1 ARG 360 HD2 0.04 -0.08 0.02 -0.04 3.22 3.16 1s08A1 ARG 360 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.10 1s08A1 VAL 361 H 0.02 0.26 0.21 -0.55 8.24 8.18 1s08A1 VAL 361 HA 0.03 0.30 1.05 -0.75 4.13 4.76 1s08A1 VAL 361 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 1s08A1 VAL 361 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1s08A1 VAL 361 HG23 0.03 -0.03 -0.29 -0.04 0.95 0.61 1s08A1 LEU 362 H 0.04 0.68 0.20 -0.55 8.37 8.74 1s08A1 LEU 362 HA 0.02 0.05 0.58 -0.75 4.35 4.24 1s08A1 LEU 362 HB2 -0.00 0.04 -0.07 -0.04 1.64 1.57 1s08A1 LEU 362 HB3 0.04 -0.03 0.03 -0.04 1.64 1.65 1s08A1 LEU 362 HG 0.04 0.07 -0.14 -0.04 1.64 1.58 1s08A1 LEU 362 HD13 -0.07 -0.02 0.11 -0.04 0.93 0.90 1s08A1 LEU 362 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.68 1s08A1 GLY 363 H 0.05 0.09 0.08 -0.55 8.43 8.11 1s08A1 GLY 363 HA2 0.07 -0.01 0.18 -0.51 4.01 3.73 1s08A1 GLY 363 HA3 0.10 0.11 0.30 -0.51 4.01 4.01 1s08A1 ALA 364 H 0.10 0.48 0.22 -0.55 8.40 8.65 1s08A1 ALA 364 HA 0.06 0.08 0.63 -0.75 4.34 4.37 1s08A1 ALA 364 HB3 0.13 -0.00 0.12 -0.04 1.41 1.62 1s08A1 ILE 365 H 0.07 0.38 -0.65 -0.55 8.25 7.50 1s08A1 ILE 365 HA 0.03 0.35 0.95 -0.75 4.18 4.76 1s08A1 ILE 365 HB 0.09 -0.00 0.12 -0.04 1.89 2.06 1s08A1 ILE 365 HG12 0.16 -0.00 -0.11 -0.04 1.49 1.50 1s08A1 ILE 365 HG13 0.17 0.02 -0.32 -0.04 1.21 1.04 1s08A1 ILE 365 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1s08A1 ILE 365 HD13 0.30 -0.04 -0.16 -0.04 0.88 0.94 1s08A1 GLY 366 H 0.03 0.62 0.27 -0.55 8.43 8.81 1s08A1 GLY 366 HA2 0.04 0.19 1.00 -0.51 4.01 4.73 1s08A1 GLY 366 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 1s08A1 VAL 367 H 0.05 0.69 0.33 -0.55 8.24 8.76 1s08A1 VAL 367 HA 0.11 0.13 1.05 -0.75 4.13 4.67 1s08A1 VAL 367 HB 0.04 -0.01 0.15 -0.04 2.12 2.26 1s08A1 VAL 367 HG13 0.05 0.00 -0.21 -0.04 0.97 0.77 1s08A1 VAL 367 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 1s08A1 VAL 368 H 0.09 0.78 0.30 -0.55 8.24 8.86 1s08A1 VAL 368 HA 0.06 0.23 1.08 -0.75 4.13 4.75 1s08A1 VAL 368 HB 0.09 0.02 0.25 -0.04 2.12 2.43 1s08A1 VAL 368 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.89 1s08A1 VAL 368 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.84 1s08A1 GLU 369 H 0.05 0.56 0.21 -0.55 8.60 8.88 1s08A1 GLU 369 HA 0.08 0.20 0.99 -0.75 4.29 4.81 1s08A1 GLU 369 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 1s08A1 GLU 369 HB3 0.04 -0.11 0.14 -0.04 1.99 2.02 1s08A1 GLU 369 HG2 0.04 0.12 -0.09 -0.04 2.34 2.37 1s08A1 GLU 369 HG3 0.05 0.07 0.09 -0.04 2.34 2.51 1s08A1 THR 370 H 0.10 0.62 0.33 -0.55 8.28 8.77 1s08A1 THR 370 HA 0.02 0.17 1.04 -0.75 4.39 4.86 1s08A1 THR 370 HB -0.08 0.01 0.19 -0.04 4.32 4.40 1s08A1 THR 370 HG23 0.27 0.00 -0.17 -0.04 1.22 1.28 1s08A1 THR 371 H -0.03 0.49 0.15 -0.55 8.28 8.34 1s08A1 THR 371 HA -0.02 0.09 0.50 -0.75 4.39 4.20 1s08A1 THR 371 HB -0.03 -0.06 0.03 -0.04 4.32 4.22 1s08A1 THR 371 HG23 0.00 0.02 -0.26 -0.04 1.22 0.94 1s08A1 HIS 372 H 0.11 0.15 -0.05 -0.55 8.41 8.08 1s08A1 HIS 372 HA 0.03 0.20 0.83 -0.75 4.63 4.94 1s08A1 HIS 372 HB2 0.01 -0.03 -0.04 -0.04 3.26 3.16 1s08A1 HIS 372 HB3 0.08 0.02 0.05 -0.04 3.20 3.30 1s08A1 HIS 372 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.88 1s08A1 HIS 372 HE1 -0.06 0.02 -0.09 -0.04 7.75 7.58 1s08A1 PRO 373 HA 0.15 0.11 0.21 -0.51 4.44 4.41 1s08A1 PRO 373 HB2 0.10 0.14 0.03 -0.04 2.28 2.51 1s08A1 PRO 373 HB3 0.08 -0.05 0.09 -0.04 2.02 2.09 1s08A1 PRO 373 HG2 0.08 0.03 0.11 -0.04 2.03 2.20 1s08A1 PRO 373 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1s08A1 PRO 373 HD2 0.17 0.05 0.21 -0.04 3.68 4.07 1s08A1 PRO 373 HD3 0.05 0.19 0.20 -0.04 3.65 4.05 1s08A1 VAL 374 H 0.12 0.53 0.27 -0.55 8.24 8.62 1s08A1 VAL 374 HA -0.16 0.15 0.70 -0.75 4.13 4.07 1s08A1 VAL 374 HB -0.21 0.03 -0.00 -0.04 2.12 1.90 1s08A1 VAL 374 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.93 1s08A1 VAL 374 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.78 1s08A1 ASN 375 H -0.19 0.78 0.13 -0.55 8.53 8.70 1s08A1 ASN 375 HA 0.01 0.13 0.57 -0.75 4.76 4.71 1s08A1 ASN 375 HB2 -0.01 0.07 -0.42 -0.04 2.88 2.48 1s08A1 ASN 375 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.73 1s08A1 ASN 375 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1s08A1 ASN 375 HD22 0.01 0.24 -0.04 -0.04 7.74 7.91 1s08A1 MET 376 H 0.03 0.27 0.04 -0.55 8.47 8.26 1s08A1 MET 376 HA -0.01 0.08 0.21 -0.75 4.52 4.04 1s08A1 MET 376 HB2 0.07 -0.05 0.16 -0.04 2.15 2.28 1s08A1 MET 376 HB3 0.10 0.07 -0.01 -0.04 2.03 2.15 1s08A1 MET 376 HG2 0.08 0.05 0.05 -0.04 2.63 2.77 1s08A1 MET 376 HG3 0.14 0.05 0.06 -0.04 2.56 2.78 1s08A1 MET 376 HE3 0.16 0.03 0.02 -0.04 2.10 2.27 1s08A1 ALA 377 H 0.03 0.10 -0.05 -0.55 8.40 7.94 1s08A1 ALA 377 HA 0.06 0.13 0.42 -0.75 4.34 4.20 1s08A1 ALA 377 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 1s08A1 ALA 378 H 0.02 0.08 -0.20 -0.55 8.40 7.75 1s08A1 ALA 378 HA 0.06 0.07 0.46 -0.75 4.34 4.17 1s08A1 ALA 378 HB3 0.17 0.03 0.05 -0.04 1.41 1.62 1s08A1 LEU 379 H -0.13 0.66 -0.03 -0.55 8.37 8.33 1s08A1 LEU 379 HA -0.98 0.02 0.46 -0.75 4.35 3.10 1s08A1 LEU 379 HB2 -0.34 0.09 0.14 -0.04 1.64 1.49 1s08A1 LEU 379 HB3 -0.24 0.01 0.05 -0.04 1.64 1.41 1s08A1 LEU 379 HG -0.57 -0.01 -0.12 -0.04 1.64 0.89 1s08A1 LEU 379 HD13 -0.95 -0.01 0.06 -0.04 0.93 -0.01 1s08A1 LEU 379 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.61 1s08A1 GLN 380 H -0.13 0.64 -0.05 -0.55 8.47 8.39 1s08A1 GLN 380 HA -0.15 0.06 0.50 -0.75 4.36 4.02 1s08A1 GLN 380 HB2 -0.04 0.14 0.20 -0.04 2.15 2.41 1s08A1 GLN 380 HB3 0.09 0.03 0.10 -0.04 2.02 2.20 1s08A1 GLN 380 HG2 0.15 0.01 -0.01 -0.04 2.40 2.51 1s08A1 GLN 380 HG3 -0.11 -0.08 -0.07 -0.04 2.39 2.09 1s08A1 GLN 380 HE21 -1.17 0.10 0.11 -0.04 6.97 5.97 1s08A1 GLN 380 HE22 -0.55 -0.11 0.19 -0.04 7.69 7.19 1s08A1 LYS 381 H -0.03 0.40 -0.29 -0.55 8.42 7.95 1s08A1 LYS 381 HA 0.05 0.00 0.40 -0.75 4.32 4.02 1s08A1 LYS 381 HB2 0.11 0.16 0.16 -0.04 1.87 2.25 1s08A1 LYS 381 HB3 0.06 0.06 0.08 -0.04 1.79 1.95 1s08A1 LYS 381 HG2 0.10 -0.05 0.04 -0.04 1.46 1.51 1s08A1 LYS 381 HG3 0.22 -0.02 0.02 -0.04 1.46 1.63 1s08A1 LYS 381 HD2 0.08 0.01 -0.01 -0.04 1.69 1.73 1s08A1 LYS 381 HD3 0.08 0.01 -0.06 -0.04 1.68 1.67 1s08A1 LYS 381 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 1s08A1 LYS 381 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 1s08A1 PHE 382 H -0.16 0.47 -0.09 -0.55 8.34 8.01 1s08A1 PHE 382 HA -0.16 -0.02 0.42 -0.75 4.62 4.10 1s08A1 PHE 382 HB2 -0.74 -0.02 0.13 -0.04 3.15 2.48 1s08A1 PHE 382 HB3 -1.08 0.17 0.23 -0.04 3.06 2.34 1s08A1 PHE 382 HD2 -0.64 0.01 -0.03 -0.04 7.28 6.58 1s08A1 PHE 382 HE2 -0.05 0.06 -0.03 -0.04 7.38 7.32 1s08A1 PHE 382 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1s08A1 PHE 383 H -0.33 0.55 -0.15 -0.55 8.34 7.86 1s08A1 PHE 383 HA -0.49 -0.00 0.41 -0.75 4.62 3.78 1s08A1 PHE 383 HB2 -0.35 0.13 0.22 -0.04 3.15 3.11 1s08A1 PHE 383 HB3 -0.32 -0.02 -0.02 -0.04 3.06 2.66 1s08A1 PHE 383 HD2 -0.30 0.05 -0.03 -0.04 7.28 6.96 1s08A1 PHE 383 HE2 -0.09 0.01 -0.26 -0.04 7.38 6.99 1s08A1 PHE 383 HZ -0.08 0.00 -0.10 -0.04 7.32 7.10 1s08A1 VAL 384 H -0.14 0.53 -0.06 -0.55 8.24 8.03 1s08A1 VAL 384 HA -0.07 0.05 0.44 -0.75 4.13 3.80 1s08A1 VAL 384 HB -0.19 0.13 0.18 -0.04 2.12 2.21 1s08A1 VAL 384 HG13 -0.09 -0.03 -0.13 -0.04 0.97 0.67 1s08A1 VAL 384 HG23 -0.52 0.02 0.04 -0.04 0.95 0.44 1s08A1 GLU 385 H -0.14 0.60 -0.17 -0.55 8.60 8.34 1s08A1 GLU 385 HA -0.06 -0.01 0.51 -0.75 4.29 3.98 1s08A1 GLU 385 HB2 -0.15 0.18 0.16 -0.04 2.09 2.24 1s08A1 GLU 385 HB3 -0.05 -0.08 0.07 -0.04 1.99 1.88 1s08A1 GLU 385 HG2 0.00 -0.08 0.03 -0.04 2.34 2.25 1s08A1 GLU 385 HG3 -0.01 0.21 0.06 -0.04 2.34 2.55 1s08A1 GLN 386 H -0.26 0.40 -0.32 -0.55 8.47 7.73 1s08A1 GLN 386 HA -0.14 0.06 0.67 -0.75 4.36 4.19 1s08A1 GLN 386 HB2 -0.22 0.09 0.14 -0.04 2.15 2.12 1s08A1 GLN 386 HB3 -0.15 -0.07 0.17 -0.04 2.02 1.92 1s08A1 GLN 386 HG2 -0.96 0.30 0.05 -0.04 2.40 1.74 1s08A1 GLN 386 HG3 -0.61 -0.07 0.01 -0.04 2.39 1.67 1s08A1 GLN 386 HE21 -0.05 -0.06 -0.07 -0.04 6.97 6.76 1s08A1 GLN 386 HE22 -0.33 0.04 -0.12 -0.04 7.69 7.24 1s08A1 GLY 387 H -0.09 0.38 -0.58 -0.55 8.43 7.59 1s08A1 GLY 387 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 1s08A1 GLY 387 HA3 -0.05 0.01 0.49 -0.51 4.01 3.95 1s08A1 VAL 388 H -0.08 0.57 -0.02 -0.55 8.24 8.17 1s08A1 VAL 388 HA -0.05 0.11 0.97 -0.75 4.13 4.41 1s08A1 VAL 388 HB -0.18 -0.04 -0.06 -0.04 2.12 1.80 1s08A1 VAL 388 HG13 -0.09 0.05 -0.33 -0.04 0.97 0.57 1s08A1 VAL 388 HG23 -0.20 0.01 -0.13 -0.04 0.95 0.58 1s08A1 TRP 389 H 0.02 0.72 0.21 -0.55 7.97 8.38 1s08A1 TRP 389 HA -0.23 0.24 0.97 -0.75 4.62 4.85 1s08A1 TRP 389 HB2 -0.19 0.04 -0.11 -0.04 3.23 2.93 1s08A1 TRP 389 HB3 -0.19 -0.13 0.11 -0.04 3.23 2.98 1s08A1 TRP 389 HD1 -0.23 -0.21 -0.08 -0.04 7.22 6.66 1s08A1 TRP 389 HE1 -0.32 -0.02 -0.10 -0.04 10.20 9.71 1s08A1 TRP 389 HE3 -0.28 0.06 -0.02 -0.04 7.59 7.31 1s08A1 TRP 389 HZ2 -0.13 0.01 -0.05 -0.04 7.44 7.23 1s08A1 TRP 389 HZ3 -0.52 0.01 -0.04 -0.04 7.13 6.54 1s08A1 TRP 389 HH2 0.07 0.01 -0.02 -0.04 7.19 7.22 1s08A1 ILE 390 H -0.87 0.38 0.04 -0.55 8.25 7.25 1s08A1 ILE 390 HA -0.68 0.05 0.72 -0.75 4.18 3.52 1s08A1 ILE 390 HB -1.72 0.02 -0.00 -0.04 1.89 0.15 1s08A1 ILE 390 HG12 -0.53 0.03 -0.11 -0.04 1.49 0.84 1s08A1 ILE 390 HG13 -0.61 -0.15 -0.64 -0.04 1.21 -0.23 1s08A1 ILE 390 HG23 -0.70 0.04 -0.17 -0.04 0.93 0.06 1s08A1 ILE 390 HD13 -0.89 0.02 -0.12 -0.04 0.88 -0.15 1s08A1 ARG 391 H -0.70 0.19 0.03 -0.55 8.46 7.42 1s08A1 ARG 391 HA -0.58 0.23 0.94 -0.75 4.34 4.17 1s08A1 ARG 391 HB2 -0.67 -0.08 -0.10 -0.04 1.90 1.01 1s08A1 ARG 391 HB3 -0.52 -0.06 0.15 -0.04 1.80 1.33 1s08A1 ARG 391 HG2 -0.10 -0.09 -0.03 -0.04 1.67 1.41 1s08A1 ARG 391 HG3 -0.70 0.21 -0.17 -0.04 1.67 0.96 1s08A1 ARG 391 HD2 -0.24 0.08 0.05 -0.04 3.22 3.07 1s08A1 ARG 391 HD3 -0.07 -0.08 -0.03 -0.04 3.22 3.00 1s08A1 PRO 392 HA -0.22 0.13 0.56 -0.51 4.44 4.40 1s08A1 PRO 392 HB2 0.02 0.01 0.00 -0.04 2.28 2.28 1s08A1 PRO 392 HB3 -0.02 0.00 0.13 -0.04 2.02 2.09 1s08A1 PRO 392 HG2 -0.04 -0.03 -0.04 -0.04 2.03 1.87 1s08A1 PRO 392 HG3 0.04 0.05 -0.03 -0.04 2.03 2.04 1s08A1 PRO 392 HD2 -0.20 0.06 0.21 -0.04 3.68 3.71 1s08A1 PRO 392 HD3 -0.19 0.30 0.02 -0.04 3.65 3.74 1s08A1 PHE 393 H 0.18 0.58 0.23 -0.55 8.34 8.78 1s08A1 PHE 393 HA 0.06 0.04 0.40 -0.75 4.62 4.36 1s08A1 PHE 393 HB2 0.12 0.00 -0.01 -0.04 3.15 3.23 1s08A1 PHE 393 HB3 -0.02 0.00 -0.01 -0.04 3.06 2.99 1s08A1 PHE 393 HD2 0.18 -0.06 0.06 -0.04 7.28 7.42 1s08A1 PHE 393 HE2 0.43 -0.06 -0.05 -0.04 7.38 7.66 1s08A1 PHE 393 HZ 1.31 -0.07 -0.06 -0.04 7.32 8.46 1s08A1 GLY 394 H 0.15 0.16 0.15 -0.55 8.43 8.33 1s08A1 GLY 394 HA2 0.07 0.06 0.41 -0.51 4.01 4.03 1s08A1 GLY 394 HA3 0.06 0.07 0.54 -0.51 4.01 4.17 1s08A1 LYS 395 H 0.08 0.19 0.18 -0.55 8.42 8.31 1s08A1 LYS 395 HA 0.16 0.22 0.79 -0.75 4.32 4.73 1s08A1 LYS 395 HB2 0.06 -0.01 0.08 -0.04 1.87 1.96 1s08A1 LYS 395 HB3 0.08 0.16 0.18 -0.04 1.79 2.18 1s08A1 LYS 395 HG2 0.10 0.00 -0.79 -0.04 1.46 0.73 1s08A1 LYS 395 HG3 0.06 -0.14 -0.22 -0.04 1.46 1.12 1s08A1 LYS 395 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 1s08A1 LYS 395 HD3 0.01 0.24 -0.20 -0.04 1.68 1.70 1s08A1 LYS 395 HE2 -0.03 0.02 -0.18 -0.04 2.99 2.75 1s08A1 LYS 395 HE3 0.00 -0.10 -0.08 -0.04 2.99 2.78 1s08A1 LEU 396 H 0.15 0.37 -0.35 -0.55 8.37 7.99 1s08A1 LEU 396 HA 0.13 0.27 1.01 -0.75 4.35 5.00 1s08A1 LEU 396 HB2 0.19 0.01 0.08 -0.04 1.64 1.88 1s08A1 LEU 396 HB3 0.14 0.00 -0.11 -0.04 1.64 1.63 1s08A1 LEU 396 HG 0.08 -0.18 -0.32 -0.04 1.64 1.18 1s08A1 LEU 396 HD13 0.00 -0.00 -0.19 -0.04 0.93 0.70 1s08A1 LEU 396 HD23 0.05 0.06 -0.10 -0.04 0.89 0.85 1s08A1 ILE 397 H 0.14 0.75 0.21 -0.55 8.25 8.80 1s08A1 ILE 397 HA 0.01 0.03 0.74 -0.75 4.18 4.21 1s08A1 ILE 397 HB 0.12 0.08 0.19 -0.04 1.89 2.23 1s08A1 ILE 397 HG12 0.10 -0.03 -0.05 -0.04 1.49 1.46 1s08A1 ILE 397 HG13 0.15 -0.05 -0.31 -0.04 1.21 0.96 1s08A1 ILE 397 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 1s08A1 ILE 397 HD13 0.19 0.01 -0.10 -0.04 0.88 0.94 1s08A1 TYR 398 H -0.34 0.22 0.05 -0.55 8.29 7.67 1s08A1 TYR 398 HA -0.06 0.32 1.17 -0.75 4.56 5.24 1s08A1 TYR 398 HB2 -0.08 0.11 0.00 -0.04 3.06 3.05 1s08A1 TYR 398 HB3 -0.03 -0.07 -0.25 -0.04 2.98 2.59 1s08A1 TYR 398 HD2 -0.14 0.01 -0.36 -0.04 7.15 6.62 1s08A1 TYR 398 HE2 -0.18 -0.01 -0.10 -0.04 6.85 6.52 1s08A1 LEU 399 H 0.05 0.72 0.39 -0.55 8.37 8.97 1s08A1 LEU 399 HA -0.23 0.17 0.97 -0.75 4.35 4.52 1s08A1 LEU 399 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.60 1s08A1 LEU 399 HB3 -0.09 0.03 0.02 -0.04 1.64 1.56 1s08A1 LEU 399 HG -0.12 -0.03 -0.35 -0.04 1.64 1.10 1s08A1 LEU 399 HD13 -0.07 0.00 -0.19 -0.04 0.93 0.64 1s08A1 LEU 399 HD23 -0.26 0.03 -0.12 -0.04 0.89 0.49 1s08A1 MET 400 H -0.13 0.67 0.19 -0.55 8.47 8.65 1s08A1 MET 400 HA -0.02 0.48 0.73 -0.75 4.52 4.95 1s08A1 MET 400 HB2 -0.12 -0.03 0.12 -0.04 2.15 2.07 1s08A1 MET 400 HB3 -0.25 0.06 0.14 -0.04 2.03 1.93 1s08A1 MET 400 HG2 -0.14 -0.05 -0.22 -0.04 2.63 2.19 1s08A1 MET 400 HG3 -0.19 -0.01 0.14 -0.04 2.56 2.46 1s08A1 MET 400 HE3 -1.61 0.02 -0.10 -0.04 2.10 0.37 1s08A1 PRO 401 HA -0.00 -0.03 0.31 -0.51 4.44 4.20 1s08A1 PRO 401 HB2 0.03 0.06 0.07 -0.04 2.28 2.40 1s08A1 PRO 401 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1s08A1 PRO 401 HG2 0.08 0.06 -0.08 -0.04 2.03 2.05 1s08A1 PRO 401 HG3 0.02 -0.02 -0.02 -0.04 2.03 1.97 1s08A1 PRO 401 HD2 0.04 0.29 0.02 -0.04 3.68 3.99 1s08A1 PRO 401 HD3 -0.02 0.01 -0.10 -0.04 3.65 3.50 1s08A1 PRO 402 HA -0.13 0.11 0.56 -0.51 4.44 4.47 1s08A1 PRO 402 HB2 0.02 -0.12 -0.03 -0.04 2.28 2.11 1s08A1 PRO 402 HB3 -0.09 0.00 0.02 -0.04 2.02 1.91 1s08A1 PRO 402 HG2 0.05 -0.03 0.14 -0.04 2.03 2.14 1s08A1 PRO 402 HG3 -0.06 0.10 0.12 -0.04 2.03 2.15 1s08A1 PRO 402 HD2 0.03 0.15 0.26 -0.04 3.68 4.08 1s08A1 PRO 402 HD3 0.02 -0.01 0.12 -0.04 3.65 3.74 1s08A1 TYR 403 H -0.15 0.43 0.29 -0.55 8.29 8.30 1s08A1 TYR 403 HA 0.07 0.12 0.35 -0.75 4.56 4.35 1s08A1 TYR 403 HB2 0.10 0.04 0.09 -0.04 3.06 3.25 1s08A1 TYR 403 HB3 0.14 -0.09 0.05 -0.04 2.98 3.04 1s08A1 TYR 403 HD2 0.10 -0.02 -0.01 -0.04 7.15 7.18 1s08A1 TYR 403 HE2 -0.03 0.08 0.02 -0.04 6.85 6.88 1s08A1 ILE 404 H 0.13 0.07 -0.44 -0.55 8.25 7.46 1s08A1 ILE 404 HA 0.12 0.17 0.62 -0.75 4.18 4.34 1s08A1 ILE 404 HB 0.09 -0.04 0.07 -0.04 1.89 1.97 1s08A1 ILE 404 HG12 0.09 -0.01 -0.26 -0.04 1.49 1.27 1s08A1 ILE 404 HG13 0.08 0.01 -0.38 -0.04 1.21 0.88 1s08A1 ILE 404 HG23 0.17 0.01 -0.05 -0.04 0.93 1.02 1s08A1 ILE 404 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.77 1s08A1 ILE 405 H 0.09 0.48 -0.43 -0.55 8.25 7.84 1s08A1 ILE 405 HA 0.05 -0.11 0.37 -0.75 4.18 3.74 1s08A1 ILE 405 HB 0.05 0.09 0.09 -0.04 1.89 2.09 1s08A1 ILE 405 HG12 0.02 0.08 -0.12 -0.04 1.49 1.43 1s08A1 ILE 405 HG13 0.03 -0.11 0.08 -0.04 1.21 1.17 1s08A1 ILE 405 HG23 0.05 0.02 -0.10 -0.04 0.93 0.85 1s08A1 ILE 405 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 1s08A1 LEU 406 H 0.03 0.03 0.22 -0.55 8.37 8.10 1s08A1 LEU 406 HA 0.03 0.24 0.69 -0.75 4.35 4.56 1s08A1 LEU 406 HB2 0.01 -0.14 0.16 -0.04 1.64 1.64 1s08A1 LEU 406 HB3 0.01 -0.04 0.13 -0.04 1.64 1.71 1s08A1 LEU 406 HG 0.02 0.07 0.14 -0.04 1.64 1.83 1s08A1 LEU 406 HD13 0.01 -0.00 0.06 -0.04 0.93 0.95 1s08A1 LEU 406 HD23 0.02 0.03 0.05 -0.04 0.89 0.95 1s08A1 PRO 407 HA 0.01 0.11 0.48 -0.51 4.44 4.53 1s08A1 PRO 407 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 1s08A1 PRO 407 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1s08A1 PRO 407 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1s08A1 PRO 407 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 1s08A1 PRO 407 HD2 0.01 0.05 0.25 -0.04 3.68 3.96 1s08A1 PRO 407 HD3 0.02 0.32 0.25 -0.04 3.65 4.20 1s08A1 GLN 408 H 0.01 0.12 -0.17 -0.55 8.47 7.89 1s08A1 GLN 408 HA 0.00 0.11 0.41 -0.75 4.36 4.13 1s08A1 GLN 408 HB2 -0.00 0.06 0.01 -0.04 2.15 2.18 1s08A1 GLN 408 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1s08A1 GLN 408 HG2 0.00 -0.08 0.06 -0.04 2.40 2.34 1s08A1 GLN 408 HG3 0.00 0.00 -0.04 -0.04 2.39 2.31 1s08A1 GLN 408 HE21 0.00 0.03 0.01 -0.04 6.97 6.96 1s08A1 GLN 408 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1s08A1 GLN 409 H 0.00 0.11 -0.33 -0.55 8.47 7.71 1s08A1 GLN 409 HA -0.01 0.10 0.54 -0.75 4.36 4.24 1s08A1 GLN 409 HB2 0.01 0.13 0.19 -0.04 2.15 2.44 1s08A1 GLN 409 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1s08A1 GLN 409 HG2 -0.00 0.06 0.06 -0.04 2.40 2.47 1s08A1 GLN 409 HG3 0.00 -0.07 0.03 -0.04 2.39 2.31 1s08A1 GLN 409 HE21 0.02 -0.09 0.03 -0.04 6.97 6.89 1s08A1 GLN 409 HE22 0.00 0.06 -0.01 -0.04 7.69 7.71 1s08A1 LEU 410 H 0.00 0.48 -0.06 -0.55 8.37 8.25 1s08A1 LEU 410 HA -0.01 0.04 0.32 -0.75 4.35 3.94 1s08A1 LEU 410 HB2 0.01 0.06 0.00 -0.04 1.64 1.68 1s08A1 LEU 410 HB3 0.00 0.04 -0.09 -0.04 1.64 1.56 1s08A1 LEU 410 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 1s08A1 LEU 410 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1s08A1 LEU 410 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1s08A1 GLN 411 H -0.00 0.46 -0.28 -0.55 8.47 8.11 1s08A1 GLN 411 HA -0.00 0.03 0.46 -0.75 4.36 4.09 1s08A1 GLN 411 HB2 -0.00 0.10 0.13 -0.04 2.15 2.33 1s08A1 GLN 411 HB3 0.00 -0.02 -0.07 -0.04 2.02 1.90 1s08A1 GLN 411 HG2 0.00 -0.01 0.02 -0.04 2.40 2.38 1s08A1 GLN 411 HG3 0.00 0.05 0.02 -0.04 2.39 2.42 1s08A1 GLN 411 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 1s08A1 GLN 411 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 1s08A1 ARG 412 H -0.01 0.34 -0.30 -0.55 8.46 7.93 1s08A1 ARG 412 HA -0.01 0.04 0.55 -0.75 4.34 4.17 1s08A1 ARG 412 HB2 -0.03 0.10 0.21 -0.04 1.90 2.14 1s08A1 ARG 412 HB3 -0.04 0.05 0.04 -0.04 1.80 1.81 1s08A1 ARG 412 HG2 -0.02 -0.01 0.07 -0.04 1.67 1.67 1s08A1 ARG 412 HG3 -0.01 0.03 0.07 -0.04 1.67 1.72 1s08A1 ARG 412 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.11 1s08A1 ARG 412 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.13 1s08A1 LEU 413 H -0.04 0.34 -0.23 -0.55 8.37 7.89 1s08A1 LEU 413 HA -0.12 0.04 0.43 -0.75 4.35 3.95 1s08A1 LEU 413 HB2 -0.06 0.18 0.14 -0.04 1.64 1.85 1s08A1 LEU 413 HB3 -0.13 -0.04 -0.07 -0.04 1.64 1.36 1s08A1 LEU 413 HG -0.07 0.12 -0.03 -0.04 1.64 1.63 1s08A1 LEU 413 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 1s08A1 LEU 413 HD23 -0.16 -0.01 -0.16 -0.04 0.89 0.51 1s08A1 THR 414 H -0.02 0.57 -0.03 -0.55 8.28 8.25 1s08A1 THR 414 HA -0.01 0.03 0.37 -0.75 4.39 4.03 1s08A1 THR 414 HB 0.01 0.09 -0.08 -0.04 4.32 4.30 1s08A1 THR 414 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.15 1s08A1 ALA 415 H 0.01 0.42 -0.33 -0.55 8.40 7.96 1s08A1 ALA 415 HA 0.04 0.05 0.49 -0.75 4.34 4.17 1s08A1 ALA 415 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1s08A1 ALA 416 H 0.03 0.42 -0.22 -0.55 8.40 8.08 1s08A1 ALA 416 HA 0.19 0.02 0.48 -0.75 4.34 4.27 1s08A1 ALA 416 HB3 0.10 0.04 0.09 -0.04 1.41 1.60 1s08A1 VAL 417 H 0.06 0.52 -0.22 -0.55 8.24 8.06 1s08A1 VAL 417 HA 0.28 -0.00 0.35 -0.75 4.13 4.01 1s08A1 VAL 417 HB 0.04 0.12 0.07 -0.04 2.12 2.30 1s08A1 VAL 417 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.80 1s08A1 VAL 417 HG23 -0.09 0.04 -0.10 -0.04 0.95 0.76 1s08A1 ASN 418 H 0.09 0.52 -0.20 -0.55 8.53 8.39 1s08A1 ASN 418 HA 0.08 0.01 0.35 -0.75 4.76 4.45 1s08A1 ASN 418 HB2 0.06 0.11 0.18 -0.04 2.88 3.19 1s08A1 ASN 418 HB3 0.06 -0.06 -0.06 -0.04 2.79 2.69 1s08A1 ASN 418 HD21 0.03 0.23 0.17 -0.04 7.03 7.42 1s08A1 ASN 418 HD22 0.04 0.10 0.03 -0.04 7.74 7.86 1s08A1 ARG 419 H 0.15 0.52 -0.28 -0.55 8.46 8.29 1s08A1 ARG 419 HA 0.09 -0.01 0.42 -0.75 4.34 4.09 1s08A1 ARG 419 HB2 0.18 0.00 0.14 -0.04 1.90 2.18 1s08A1 ARG 419 HB3 0.37 0.00 0.11 -0.04 1.80 2.24 1s08A1 ARG 419 HG2 0.16 0.00 0.02 -0.04 1.67 1.81 1s08A1 ARG 419 HG3 0.39 0.00 -0.04 -0.04 1.67 1.98 1s08A1 ARG 419 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1s08A1 ARG 419 HD3 0.06 -0.01 0.13 -0.04 3.22 3.37 1s08A1 ALA 420 H 0.19 0.53 -0.22 -0.55 8.40 8.35 1s08A1 ALA 420 HA -0.11 -0.05 0.32 -0.75 4.34 3.75 1s08A1 ALA 420 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 1s08A1 VAL 421 H 0.12 0.39 -0.43 -0.55 8.24 7.77 1s08A1 VAL 421 HA 0.27 0.18 0.76 -0.75 4.13 4.59 1s08A1 VAL 421 HB 0.05 -0.12 0.02 -0.04 2.12 2.03 1s08A1 VAL 421 HG13 0.23 0.01 -0.15 -0.04 0.97 1.02 1s08A1 VAL 421 HG23 0.08 0.05 -0.03 -0.04 0.95 1.01 1s08A1 GLN 422 H 0.05 0.41 -0.26 -0.55 8.47 8.13 1s08A1 GLN 422 HA 0.00 0.02 0.49 -0.75 4.36 4.13 1s08A1 GLN 422 HB2 0.00 0.03 0.12 -0.04 2.15 2.27 1s08A1 GLN 422 HB3 -0.00 -0.08 0.09 -0.04 2.02 1.99 1s08A1 GLN 422 HG2 0.04 0.24 0.14 -0.04 2.40 2.78 1s08A1 GLN 422 HG3 0.02 -0.08 0.04 -0.04 2.39 2.33 1s08A1 GLN 422 HE21 0.03 -0.04 -0.09 -0.04 6.97 6.83 1s08A1 GLN 422 HE22 0.05 0.68 0.03 -0.04 7.69 8.41 1s08A1 ASP 423 H 0.01 0.25 -0.12 -0.55 8.40 7.99 1s08A1 ASP 423 HA -0.07 0.18 0.54 -0.75 4.63 4.53 1s08A1 ASP 423 HB2 -0.07 -0.13 0.18 -0.04 2.71 2.66 1s08A1 ASP 423 HB3 -0.05 0.15 -0.11 -0.04 2.70 2.65 1s08A1 GLU 424 H -0.08 0.16 0.11 -0.55 8.60 8.24 1s08A1 GLU 424 HA -0.04 0.11 0.32 -0.75 4.29 3.93 1s08A1 GLU 424 HB2 -0.08 -0.04 0.13 -0.04 2.09 2.05 1s08A1 GLU 424 HB3 -0.06 0.05 -0.07 -0.04 1.99 1.87 1s08A1 GLU 424 HG2 -0.15 0.03 0.03 -0.04 2.34 2.21 1s08A1 GLU 424 HG3 -0.16 0.01 0.02 -0.04 2.34 2.17 1s08A1 THR 425 H -0.12 0.04 -0.55 -0.55 8.28 7.10 1s08A1 THR 425 HA -0.22 0.03 0.19 -0.75 4.39 3.63 1s08A1 THR 425 HB -0.72 0.04 0.07 -0.04 4.32 3.68 1s08A1 THR 425 HG23 -0.90 0.00 -0.11 -0.04 1.22 0.17 1s08A1 PHE 426 H -0.15 0.24 -0.11 -0.55 8.34 7.76 1s08A1 PHE 426 HA -0.22 0.11 0.64 -0.75 4.62 4.39 1s08A1 PHE 426 HB2 -0.51 0.17 0.13 -0.04 3.15 2.89 1s08A1 PHE 426 HB3 -0.47 -0.08 0.20 -0.04 3.06 2.66 1s08A1 PHE 426 HD2 -0.34 0.06 -0.06 -0.04 7.28 6.89 1s08A1 PHE 426 HE2 -0.64 0.02 -0.06 -0.04 7.38 6.66 1s08A1 PHE 426 HZ -0.29 -0.01 -0.03 -0.04 7.32 6.95 1s08A1 PHE 427 H 0.07 0.61 -0.43 -0.55 8.34 8.02 1s08A1 PHE 427 HA 0.04 0.07 1.04 -0.75 4.62 5.01 1s08A1 PHE 427 HB2 -0.08 0.04 0.00 -0.04 3.15 3.07 1s08A1 PHE 427 HB3 -0.01 0.01 -0.09 -0.04 3.06 2.93 1s08A1 PHE 427 HD2 0.01 0.06 -0.31 -0.04 7.28 7.00 1s08A1 PHE 427 HE2 0.04 0.14 -0.03 -0.04 7.38 7.48 1s08A1 PHE 427 HZ 0.04 -0.00 -0.14 -0.04 7.32 7.17 1s08A1 CYS 428 H 0.22 0.96 0.11 -0.55 8.50 9.25 1s08A1 CYS 428 HA 0.13 0.03 0.34 -0.75 4.58 4.32 1s08A1 CYS 428 HB2 0.07 0.29 0.32 -0.04 2.97 3.62 1s08A1 CYS 428 HB3 0.07 -0.08 0.11 -0.04 2.97 3.03 1s08A1 GLN 429 H 0.04 0.46 -0.12 -0.55 8.47 8.30 1s08A1 GLN 429 HA 0.02 -0.05 0.13 -0.75 4.36 3.71 1s08A1 GLN 429 HB2 0.04 0.66 0.19 -0.04 2.15 2.99 1s08A1 GLN 429 HB3 0.03 -0.04 -0.17 -0.04 2.02 1.80 1s08A1 GLN 429 HG2 0.02 -0.06 0.08 -0.04 2.40 2.40 1s08A1 GLN 429 HG3 0.03 -0.01 0.13 -0.04 2.39 2.49 1s08A1 GLN 429 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 1s08A1 GLN 429 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68