============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. HIS 24 0.900 1.248 24.396 42.446 -99.200 -91.000 PHE 26 1.000 0.829 17.734 40.207 -99.200 -91.000 PHE 31 1.000 16.204 6.422 47.840 -99.200 -91.000 PHE 41 1.000 10.997 16.946 52.637 -99.200 -91.000 HIS 55 0.900 12.871 4.983 55.060 -99.200 -91.000 PHE 83 1.000 20.759 8.156 42.993 -99.200 -91.000 TYR 105 0.840 26.461 21.765 24.907 -99.200 -91.000 PHE 122 1.000 18.263 11.964 30.958 -99.200 -91.000 TYR 136 0.840 6.297 30.106 48.416 -99.200 -91.000 TRP 149 1.040 5.607 18.932 26.649 -99.200 -91.000 TRP6 149 1.020 6.240 19.973 28.689 -99.200 -91.000 HIS 151 0.900 3.332 10.015 29.117 -99.200 -91.000 PHE 156 1.000 9.128 18.852 34.835 -99.200 -91.000 TRP 172 1.040 10.118 19.378 24.200 -99.200 -91.000 TRP6 172 1.020 10.724 17.892 25.952 -99.200 -91.000 HIS 180 0.900 20.281 19.469 31.876 -99.200 -91.000 PHE 181 1.000 23.789 25.689 23.918 -99.200 -91.000 HIS 186 0.900 18.839 32.016 33.848 -99.200 -91.000 TYR 191 0.840 29.025 33.516 35.707 -99.200 -91.000 TYR 201 0.840 29.322 49.597 44.107 -99.200 -91.000 HIS 202 0.900 35.129 50.831 40.217 -99.200 -91.000 HIS 212 0.900 28.630 51.982 49.498 -99.200 -91.000 PHE 219 1.000 22.510 50.219 41.080 -99.200 -91.000 TRP 222 1.040 19.185 54.292 37.554 -99.200 -91.000 TRP6 222 1.020 21.406 53.459 37.436 -99.200 -91.000 PHE 230 1.000 15.736 38.501 42.303 -99.200 -91.000 PHE 241 1.000 21.986 43.350 55.490 -99.200 -91.000 HIS 248 0.900 25.662 51.980 53.948 -99.200 -91.000 TRP 265 1.040 30.827 24.444 31.609 -99.200 -91.000 TRP6 265 1.020 29.249 23.476 33.128 -99.200 -91.000 TYR 273 0.840 29.368 24.357 19.051 -99.200 -91.000 PHE 285 1.000 38.721 35.658 29.485 -99.200 -91.000 PHE 311 1.000 31.036 64.332 36.378 -99.200 -91.000 PHE 318 1.000 29.121 60.009 33.948 -99.200 -91.000 TYR 327 0.840 17.074 49.966 27.878 -99.200 -91.000 TYR 334 0.840 19.292 39.900 28.327 -99.200 -91.000 PHE 338 1.000 16.874 35.241 23.305 -99.200 -91.000 PHE 348 1.000 24.872 21.175 19.543 -99.200 -91.000 TRP 350 1.040 18.817 20.891 19.899 -99.200 -91.000 TRP6 350 1.020 20.278 22.002 21.410 -99.200 -91.000 TYR 354 0.840 15.557 31.253 18.504 -99.200 -91.000 TRP 361 1.040 15.741 32.183 30.093 -99.200 -91.000 TRP6 361 1.020 17.253 32.794 28.371 -99.200 -91.000 PHE 371 1.000 16.356 43.725 27.716 -99.200 -91.000 PHE 379 1.000 13.700 36.323 19.096 -99.200 -91.000 PHE 393 1.000 11.379 48.466 23.207 -99.200 -91.000 PHE 394 1.000 14.720 44.534 22.006 -99.200 -91.000 TRP 405 1.040 26.909 52.069 25.346 -99.200 -91.000 TRP6 405 1.020 26.117 50.956 23.418 -99.200 -91.000 PHE 422 1.000 28.722 50.366 31.587 -99.200 -91.000 PHE 428 1.000 28.010 42.192 18.723 -99.200 -91.000 TYR 429 0.840 25.212 50.024 17.976 -99.200 -91.000 TYR 432 0.840 25.018 42.757 13.976 -99.200 -91.000 HIS 434 0.900 31.855 50.779 11.265 -99.200 -91.000 TYR 448 0.840 53.903 39.652 3.118 -99.200 -91.000 PHE 449 1.000 50.777 35.435 8.935 -99.200 -91.000 HIS 452 0.900 46.554 30.063 6.365 -99.200 -91.000 TYR 454 0.840 43.480 37.854 -1.865 -99.200 -91.000 PHE 463 1.000 38.036 31.505 -0.412 -99.200 -91.000 HIS 465 0.900 49.740 32.911 -2.193 -99.200 -91.000 TRP 468 1.040 50.286 39.211 -0.424 -99.200 -91.000 TRP6 468 1.020 48.865 41.111 -0.453 -99.200 -91.000 HIS 471 0.900 53.315 40.978 -7.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pgoA1 ALA 1 HA 0.01 -0.11 -0.05 -0.75 4.34 3.43 1pgoA1 ALA 1 HB3 0.00 -0.05 0.06 -0.04 1.41 1.38 1pgoA1 GLN 2 H 0.02 0.12 -0.11 -0.55 8.47 7.95 1pgoA1 GLN 2 HA 0.02 -0.06 0.24 -0.75 4.36 3.81 1pgoA1 GLN 2 HB2 0.01 0.15 0.14 -0.04 2.15 2.41 1pgoA1 GLN 2 HB3 0.02 -0.10 0.00 -0.04 2.02 1.90 1pgoA1 GLN 2 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 1pgoA1 GLN 2 HG3 0.01 0.03 0.15 -0.04 2.39 2.54 1pgoA1 GLN 2 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1pgoA1 GLN 2 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 1pgoA1 ALA 3 H 0.02 0.56 0.04 -0.55 8.40 8.48 1pgoA1 ALA 3 HA 0.05 0.04 0.52 -0.75 4.34 4.20 1pgoA1 ALA 3 HB3 0.03 -0.01 -0.17 -0.04 1.41 1.23 1pgoA1 ASP 4 H 0.08 0.45 0.35 -0.55 8.40 8.73 1pgoA1 ASP 4 HA 0.05 0.09 0.61 -0.75 4.63 4.63 1pgoA1 ASP 4 HB2 0.16 0.05 0.17 -0.04 2.71 3.04 1pgoA1 ASP 4 HB3 0.11 0.00 0.07 -0.04 2.70 2.84 1pgoA1 ILE 5 H 0.04 0.30 0.18 -0.55 8.25 8.22 1pgoA1 ILE 5 HA 0.01 0.32 0.74 -0.75 4.18 4.49 1pgoA1 ILE 5 HB -0.03 0.12 -0.23 -0.04 1.89 1.71 1pgoA1 ILE 5 HG12 0.00 -0.07 -0.21 -0.04 1.49 1.17 1pgoA1 ILE 5 HG13 0.01 0.13 -0.00 -0.04 1.21 1.31 1pgoA1 ILE 5 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1pgoA1 ILE 5 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.73 1pgoA1 ALA 6 H 0.01 0.59 0.46 -0.55 8.40 8.92 1pgoA1 ALA 6 HA 0.03 0.29 1.05 -0.75 4.34 4.95 1pgoA1 ALA 6 HB3 0.01 -0.02 0.01 -0.04 1.41 1.36 1pgoA1 LEU 7 H 0.02 0.57 0.27 -0.55 8.37 8.69 1pgoA1 LEU 7 HA -0.03 0.17 0.89 -0.75 4.35 4.63 1pgoA1 LEU 7 HB2 -0.02 0.07 -0.14 -0.04 1.64 1.51 1pgoA1 LEU 7 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.52 1pgoA1 LEU 7 HG -0.05 0.00 -0.11 -0.04 1.64 1.44 1pgoA1 LEU 7 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.71 1pgoA1 LEU 7 HD23 -0.09 -0.04 -0.42 -0.04 0.89 0.30 1pgoA1 ILE 8 H -0.07 0.74 0.30 -0.55 8.25 8.66 1pgoA1 ILE 8 HA -0.07 0.32 0.82 -0.75 4.18 4.49 1pgoA1 ILE 8 HB -0.30 -0.05 0.11 -0.04 1.89 1.60 1pgoA1 ILE 8 HG12 0.11 0.03 -0.24 -0.04 1.49 1.35 1pgoA1 ILE 8 HG13 -0.08 0.08 -0.23 -0.04 1.21 0.94 1pgoA1 ILE 8 HG23 -0.56 -0.04 -0.25 -0.04 0.93 0.03 1pgoA1 ILE 8 HD13 -0.28 -0.00 -0.16 -0.04 0.88 0.40 1pgoA1 GLY 9 H -0.14 0.41 0.19 -0.55 8.43 8.35 1pgoA1 GLY 9 HA2 -0.08 -0.16 0.38 -0.51 4.01 3.64 1pgoA1 GLY 9 HA3 -0.07 0.30 0.80 -0.51 4.01 4.53 1pgoA1 LEU 10 H -0.12 0.04 0.13 -0.55 8.37 7.87 1pgoA1 LEU 10 HA -0.23 0.29 0.67 -0.75 4.35 4.33 1pgoA1 LEU 10 HB2 -0.16 -0.10 0.06 -0.04 1.64 1.39 1pgoA1 LEU 10 HB3 -0.26 0.07 0.13 -0.04 1.64 1.55 1pgoA1 LEU 10 HG -0.18 -0.03 -0.20 -0.04 1.64 1.19 1pgoA1 LEU 10 HD13 -0.13 0.00 -0.24 -0.04 0.93 0.52 1pgoA1 LEU 10 HD23 -0.44 0.05 -0.21 -0.04 0.89 0.25 1pgoA1 ALA 11 H -0.10 0.11 -0.22 -0.55 8.40 7.64 1pgoA1 ALA 11 HA -0.07 0.19 0.65 -0.75 4.34 4.35 1pgoA1 ALA 11 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 1pgoA1 VAL 12 H -0.05 0.16 0.12 -0.55 8.24 7.92 1pgoA1 VAL 12 HA -0.07 0.13 0.15 -0.75 4.13 3.58 1pgoA1 VAL 12 HB -0.04 -0.03 -0.02 -0.04 2.12 1.99 1pgoA1 VAL 12 HG13 -0.03 0.03 0.03 -0.04 0.97 0.97 1pgoA1 VAL 12 HG23 -0.03 0.01 0.10 -0.04 0.95 0.99 1pgoA1 MET 13 H -0.05 0.00 -0.23 -0.55 8.47 7.64 1pgoA1 MET 13 HA -0.06 0.10 0.37 -0.75 4.52 4.18 1pgoA1 MET 13 HB2 -0.04 -0.09 0.03 -0.04 2.15 2.01 1pgoA1 MET 13 HB3 -0.05 0.01 -0.01 -0.04 2.03 1.95 1pgoA1 MET 13 HG2 -0.02 -0.01 -0.08 -0.04 2.63 2.47 1pgoA1 MET 13 HG3 -0.04 0.11 -0.13 -0.04 2.56 2.45 1pgoA1 MET 13 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.87 1pgoA1 GLY 14 H -0.09 0.08 -0.12 -0.55 8.43 7.75 1pgoA1 GLY 14 HA2 -0.09 0.01 0.28 -0.51 4.01 3.70 1pgoA1 GLY 14 HA3 -0.13 0.39 0.36 -0.51 4.01 4.13 1pgoA1 GLN 15 H -0.19 0.41 -0.30 -0.55 8.47 7.84 1pgoA1 GLN 15 HA -0.58 0.01 0.26 -0.75 4.36 3.29 1pgoA1 GLN 15 HB2 -0.24 0.08 -0.22 -0.04 2.15 1.72 1pgoA1 GLN 15 HB3 -0.12 0.10 0.06 -0.04 2.02 2.02 1pgoA1 GLN 15 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.28 1pgoA1 GLN 15 HG3 -0.61 0.00 -0.04 -0.04 2.39 1.70 1pgoA1 GLN 15 HE21 -0.09 -0.00 -0.05 -0.04 6.97 6.79 1pgoA1 GLN 15 HE22 -0.08 -0.08 -0.14 -0.04 7.69 7.36 1pgoA1 ASN 16 H -0.08 0.53 -0.13 -0.55 8.53 8.30 1pgoA1 ASN 16 HA -0.02 0.01 0.23 -0.75 4.76 4.23 1pgoA1 ASN 16 HB2 -0.07 0.01 0.06 -0.04 2.88 2.84 1pgoA1 ASN 16 HB3 -0.10 0.06 -0.28 -0.04 2.79 2.43 1pgoA1 ASN 16 HD21 -0.04 -0.11 -0.04 -0.04 7.03 6.80 1pgoA1 ASN 16 HD22 -0.05 -0.10 0.01 -0.04 7.74 7.56 1pgoA1 LEU 17 H -0.07 0.39 -0.19 -0.55 8.37 7.95 1pgoA1 LEU 17 HA -0.07 0.33 0.48 -0.75 4.35 4.34 1pgoA1 LEU 17 HB2 -0.08 0.04 0.08 -0.04 1.64 1.64 1pgoA1 LEU 17 HB3 -0.08 -0.01 -0.08 -0.04 1.64 1.43 1pgoA1 LEU 17 HG -0.14 0.05 -0.07 -0.04 1.64 1.44 1pgoA1 LEU 17 HD13 -0.11 0.06 -0.02 -0.04 0.93 0.82 1pgoA1 LEU 17 HD23 -0.14 -0.05 -0.13 -0.04 0.89 0.53 1pgoA1 ILE 18 H -0.02 0.52 -0.24 -0.55 8.25 7.97 1pgoA1 ILE 18 HA 0.04 0.01 0.34 -0.75 4.18 3.82 1pgoA1 ILE 18 HB 0.17 0.17 0.11 -0.04 1.89 2.30 1pgoA1 ILE 18 HG12 0.04 -0.05 -0.11 -0.04 1.49 1.32 1pgoA1 ILE 18 HG13 -0.03 0.16 -0.03 -0.04 1.21 1.28 1pgoA1 ILE 18 HG23 0.20 -0.02 -0.18 -0.04 0.93 0.89 1pgoA1 ILE 18 HD13 -0.03 -0.05 -0.16 -0.04 0.88 0.60 1pgoA1 LEU 19 H 0.11 0.44 -0.04 -0.55 8.37 8.33 1pgoA1 LEU 19 HA 0.07 -0.02 0.49 -0.75 4.35 4.15 1pgoA1 LEU 19 HB2 0.05 0.04 0.15 -0.04 1.64 1.83 1pgoA1 LEU 19 HB3 0.01 0.07 0.01 -0.04 1.64 1.68 1pgoA1 LEU 19 HG 0.03 0.05 -0.00 -0.04 1.64 1.69 1pgoA1 LEU 19 HD13 0.11 0.01 -0.11 -0.04 0.93 0.90 1pgoA1 LEU 19 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.83 1pgoA1 ASN 20 H 0.00 0.62 -0.10 -0.55 8.53 8.51 1pgoA1 ASN 20 HA 0.08 0.03 0.37 -0.75 4.76 4.48 1pgoA1 ASN 20 HB2 -0.05 0.19 0.28 -0.04 2.88 3.26 1pgoA1 ASN 20 HB3 -0.01 -0.02 0.15 -0.04 2.79 2.87 1pgoA1 ASN 20 HD21 -0.00 0.17 -0.52 -0.04 7.03 6.64 1pgoA1 ASN 20 HD22 -0.05 0.18 -0.30 -0.04 7.74 7.53 1pgoA1 MET 21 H 0.07 0.37 -0.37 -0.55 8.47 7.99 1pgoA1 MET 21 HA 0.22 0.04 0.31 -0.75 4.52 4.33 1pgoA1 MET 21 HB2 0.02 0.30 0.14 -0.04 2.15 2.57 1pgoA1 MET 21 HB3 0.09 0.03 0.07 -0.04 2.03 2.19 1pgoA1 MET 21 HG2 0.05 -0.05 -0.18 -0.04 2.63 2.41 1pgoA1 MET 21 HG3 -0.04 0.02 -0.06 -0.04 2.56 2.44 1pgoA1 MET 21 HE3 -0.02 -0.02 -0.29 -0.04 2.10 1.73 1pgoA1 ASN 22 H 0.12 0.57 -0.09 -0.55 8.53 8.58 1pgoA1 ASN 22 HA 0.11 0.26 0.54 -0.75 4.76 4.91 1pgoA1 ASN 22 HB2 0.07 -0.09 0.16 -0.04 2.88 2.98 1pgoA1 ASN 22 HB3 0.07 0.15 0.30 -0.04 2.79 3.26 1pgoA1 ASN 22 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 1pgoA1 ASN 22 HD22 0.02 0.13 0.00 -0.04 7.74 7.85 1pgoA1 ASP 23 H 0.09 0.68 -0.03 -0.55 8.40 8.60 1pgoA1 ASP 23 HA -0.01 -0.06 0.36 -0.75 4.63 4.16 1pgoA1 ASP 23 HB2 0.10 0.25 0.13 -0.04 2.71 3.15 1pgoA1 ASP 23 HB3 -0.07 -0.06 0.07 -0.04 2.70 2.60 1pgoA1 HIS 24 H 0.26 0.36 -0.54 -0.55 8.41 7.94 1pgoA1 HIS 24 HA -0.04 0.07 0.69 -0.75 4.63 4.59 1pgoA1 HIS 24 HB2 0.26 0.09 0.03 -0.04 3.26 3.61 1pgoA1 HIS 24 HB3 0.12 -0.09 0.09 -0.04 3.20 3.28 1pgoA1 HIS 24 HD2 0.07 -0.12 0.02 -0.04 6.97 6.90 1pgoA1 HIS 24 HE1 0.08 0.01 0.04 -0.04 7.75 7.84 1pgoA1 GLY 25 H -0.06 0.51 -0.38 -0.55 8.43 7.95 1pgoA1 GLY 25 HA2 -0.12 -0.02 0.31 -0.51 4.01 3.67 1pgoA1 GLY 25 HA3 -0.25 -0.03 0.35 -0.51 4.01 3.58 1pgoA1 PHE 26 H 0.03 0.38 0.14 -0.55 8.34 8.33 1pgoA1 PHE 26 HA 0.03 0.12 0.81 -0.75 4.62 4.82 1pgoA1 PHE 26 HB2 0.04 0.06 -0.19 -0.04 3.15 3.02 1pgoA1 PHE 26 HB3 0.03 -0.08 -0.13 -0.04 3.06 2.84 1pgoA1 PHE 26 HD2 0.04 0.08 -0.02 -0.04 7.28 7.35 1pgoA1 PHE 26 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.27 1pgoA1 PHE 26 HZ 0.02 -0.00 -0.22 -0.04 7.32 7.08 1pgoA1 VAL 27 H 0.14 0.18 0.15 -0.55 8.24 8.16 1pgoA1 VAL 27 HA 0.07 0.12 0.62 -0.75 4.13 4.18 1pgoA1 VAL 27 HB 0.06 -0.05 0.26 -0.04 2.12 2.35 1pgoA1 VAL 27 HG13 0.04 0.07 -0.10 -0.04 0.97 0.93 1pgoA1 VAL 27 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1pgoA1 VAL 28 H 0.07 0.21 0.16 -0.55 8.24 8.14 1pgoA1 VAL 28 HA 0.06 0.32 0.96 -0.75 4.13 4.72 1pgoA1 VAL 28 HB 0.09 -0.06 -0.00 -0.04 2.12 2.10 1pgoA1 VAL 28 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 1pgoA1 VAL 28 HG23 0.09 0.05 -0.31 -0.04 0.95 0.75 1pgoA1 CYS 29 H 0.05 0.57 0.35 -0.55 8.50 8.92 1pgoA1 CYS 29 HA 0.06 0.27 0.88 -0.75 4.58 5.04 1pgoA1 CYS 29 HB2 0.04 0.02 -0.06 -0.04 2.97 2.91 1pgoA1 CYS 29 HB3 0.03 -0.00 0.09 -0.04 2.97 3.05 1pgoA1 ALA 30 H 0.09 0.76 0.35 -0.55 8.40 9.05 1pgoA1 ALA 30 HA 0.07 0.21 0.78 -0.75 4.34 4.64 1pgoA1 ALA 30 HB3 0.15 -0.02 0.05 -0.04 1.41 1.55 1pgoA1 PHE 31 H 0.02 0.45 0.34 -0.55 8.34 8.60 1pgoA1 PHE 31 HA -0.06 0.13 0.44 -0.75 4.62 4.38 1pgoA1 PHE 31 HB2 -0.04 0.17 -0.22 -0.04 3.15 3.03 1pgoA1 PHE 31 HB3 -0.07 -0.01 -0.16 -0.04 3.06 2.77 1pgoA1 PHE 31 HD2 -0.07 0.11 -0.21 -0.04 7.28 7.07 1pgoA1 PHE 31 HE2 0.13 -0.00 -0.34 -0.04 7.38 7.13 1pgoA1 PHE 31 HZ 0.10 0.00 -0.12 -0.04 7.32 7.26 1pgoA1 ASN 32 H -1.51 0.49 0.13 -0.55 8.53 7.09 1pgoA1 ASN 32 HA -0.30 -0.02 0.57 -0.75 4.76 4.26 1pgoA1 ASN 32 HB2 -0.22 0.12 -0.24 -0.04 2.88 2.50 1pgoA1 ASN 32 HB3 -0.26 0.12 -0.20 -0.04 2.79 2.41 1pgoA1 ASN 32 HD21 -0.07 0.01 0.04 -0.04 7.03 6.97 1pgoA1 ASN 32 HD22 -0.11 0.34 -0.04 -0.04 7.74 7.88 1pgoA1 ARG 33 H -0.05 0.09 0.09 -0.55 8.46 8.04 1pgoA1 ARG 33 HA -0.02 0.19 0.47 -0.75 4.34 4.22 1pgoA1 ARG 33 HB2 0.04 0.08 0.06 -0.04 1.90 2.04 1pgoA1 ARG 33 HB3 0.20 0.03 0.06 -0.04 1.80 2.04 1pgoA1 ARG 33 HG2 0.10 -0.03 0.06 -0.04 1.67 1.76 1pgoA1 ARG 33 HG3 0.01 -0.11 0.07 -0.04 1.67 1.59 1pgoA1 ARG 33 HD2 0.00 0.05 -0.06 -0.04 3.22 3.18 1pgoA1 ARG 33 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1pgoA1 THR 34 H -0.07 0.04 -0.10 -0.55 8.28 7.61 1pgoA1 THR 34 HA -0.01 0.18 0.74 -0.75 4.39 4.54 1pgoA1 THR 34 HB -0.04 -0.05 0.19 -0.04 4.32 4.38 1pgoA1 THR 34 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 1pgoA1 VAL 35 H -0.01 0.42 -0.02 -0.55 8.24 8.08 1pgoA1 VAL 35 HA -0.15 0.06 0.23 -0.75 4.13 3.51 1pgoA1 VAL 35 HB 0.07 0.11 0.15 -0.04 2.12 2.42 1pgoA1 VAL 35 HG13 0.14 -0.00 -0.02 -0.04 0.97 1.05 1pgoA1 VAL 35 HG23 0.15 0.05 0.11 -0.04 0.95 1.22 1pgoA1 SER 36 H 0.03 0.10 -0.29 -0.55 8.46 7.75 1pgoA1 SER 36 HA 0.09 0.09 0.30 -0.75 4.49 4.21 1pgoA1 SER 36 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 1pgoA1 SER 36 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 1pgoA1 LYS 37 H -0.01 0.36 -0.35 -0.55 8.42 7.86 1pgoA1 LYS 37 HA 0.01 0.02 0.32 -0.75 4.32 3.92 1pgoA1 LYS 37 HB2 -0.07 0.33 0.10 -0.04 1.87 2.19 1pgoA1 LYS 37 HB3 -0.07 -0.02 -0.05 -0.04 1.79 1.61 1pgoA1 LYS 37 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1pgoA1 LYS 37 HG3 -0.05 -0.10 0.03 -0.04 1.46 1.30 1pgoA1 LYS 37 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1pgoA1 LYS 37 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1pgoA1 LYS 37 HE2 -0.07 0.07 0.02 -0.04 2.99 2.96 1pgoA1 LYS 37 HE3 -0.08 -0.05 -0.00 -0.04 2.99 2.81 1pgoA1 VAL 38 H -0.04 0.53 -0.24 -0.55 8.24 7.93 1pgoA1 VAL 38 HA 0.06 0.01 0.27 -0.75 4.13 3.71 1pgoA1 VAL 38 HB -0.18 0.14 0.12 -0.04 2.12 2.15 1pgoA1 VAL 38 HG13 -0.10 0.04 -0.09 -0.04 0.97 0.78 1pgoA1 VAL 38 HG23 -0.16 0.00 -0.01 -0.04 0.95 0.74 1pgoA1 ASP 39 H 0.09 0.30 -0.19 -0.55 8.40 8.06 1pgoA1 ASP 39 HA 0.11 0.08 0.28 -0.75 4.63 4.34 1pgoA1 ASP 39 HB2 0.09 0.09 0.17 -0.04 2.71 3.01 1pgoA1 ASP 39 HB3 0.08 0.01 -0.00 -0.04 2.70 2.75 1pgoA1 ASP 40 H 0.07 0.45 -0.06 -0.55 8.40 8.31 1pgoA1 ASP 40 HA 0.05 0.04 0.25 -0.75 4.63 4.22 1pgoA1 ASP 40 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 1pgoA1 ASP 40 HB3 0.07 0.09 0.14 -0.04 2.70 2.96 1pgoA1 PHE 41 H 0.20 0.54 -0.22 -0.55 8.34 8.31 1pgoA1 PHE 41 HA -0.00 -0.09 0.41 -0.75 4.62 4.18 1pgoA1 PHE 41 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 1pgoA1 PHE 41 HB3 -0.02 0.14 0.09 -0.04 3.06 3.24 1pgoA1 PHE 41 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.16 1pgoA1 PHE 41 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.24 1pgoA1 PHE 41 HZ -0.01 0.12 -0.06 -0.04 7.32 7.32 1pgoA1 LEU 42 H 0.06 0.51 -0.13 -0.55 8.37 8.26 1pgoA1 LEU 42 HA -0.24 0.02 0.20 -0.75 4.35 3.58 1pgoA1 LEU 42 HB2 0.03 0.04 0.13 -0.04 1.64 1.80 1pgoA1 LEU 42 HB3 -0.02 -0.01 -0.10 -0.04 1.64 1.48 1pgoA1 LEU 42 HG 0.04 0.04 -0.02 -0.04 1.64 1.66 1pgoA1 LEU 42 HD13 0.06 -0.05 -0.10 -0.04 0.93 0.79 1pgoA1 LEU 42 HD23 -0.07 -0.00 -0.16 -0.04 0.89 0.62 1pgoA1 ALA 43 H -0.00 0.51 -0.22 -0.55 8.40 8.13 1pgoA1 ALA 43 HA -0.02 0.09 0.68 -0.75 4.34 4.33 1pgoA1 ALA 43 HB3 0.01 -0.03 0.01 -0.04 1.41 1.37 1pgoA1 ASN 44 H -0.02 0.26 -0.28 -0.55 8.53 7.94 1pgoA1 ASN 44 HA -0.01 0.17 0.81 -0.75 4.76 4.98 1pgoA1 ASN 44 HB2 0.05 0.17 0.24 -0.04 2.88 3.29 1pgoA1 ASN 44 HB3 0.04 -0.09 0.18 -0.04 2.79 2.87 1pgoA1 ASN 44 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 1pgoA1 ASN 44 HD22 0.04 0.43 0.14 -0.04 7.74 8.30 1pgoA1 GLU 45 H 0.06 0.03 0.16 -0.55 8.60 8.31 1pgoA1 GLU 45 HA 0.00 0.04 0.21 -0.75 4.29 3.79 1pgoA1 GLU 45 HB2 0.28 -0.03 0.06 -0.04 2.09 2.35 1pgoA1 GLU 45 HB3 0.14 0.04 -0.01 -0.04 1.99 2.12 1pgoA1 GLU 45 HG2 0.17 -0.03 0.01 -0.04 2.34 2.44 1pgoA1 GLU 45 HG3 0.09 0.02 0.06 -0.04 2.34 2.47 1pgoA1 ALA 46 H -0.56 0.50 -0.16 -0.55 8.40 7.64 1pgoA1 ALA 46 HA -0.29 0.15 0.66 -0.75 4.34 4.11 1pgoA1 ALA 46 HB3 -0.94 -0.05 -0.08 -0.04 1.41 0.30 1pgoA1 LYS 47 H -0.14 0.55 -0.39 -0.55 8.42 7.89 1pgoA1 LYS 47 HA -0.09 0.07 0.47 -0.75 4.32 4.02 1pgoA1 LYS 47 HB2 -0.06 0.06 -0.18 -0.04 1.87 1.65 1pgoA1 LYS 47 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 1pgoA1 LYS 47 HG2 -0.03 -0.05 -0.07 -0.04 1.46 1.27 1pgoA1 LYS 47 HG3 -0.04 -0.04 0.14 -0.04 1.46 1.49 1pgoA1 LYS 47 HD2 -0.02 0.15 0.14 -0.04 1.69 1.92 1pgoA1 LYS 47 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.61 1pgoA1 LYS 47 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 1pgoA1 LYS 47 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1pgoA1 GLY 48 H -0.05 0.12 0.26 -0.55 8.43 8.21 1pgoA1 GLY 48 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 1pgoA1 GLY 48 HA3 -0.03 0.04 0.38 -0.51 4.01 3.89 1pgoA1 THR 49 H -0.06 0.31 -0.04 -0.55 8.28 7.93 1pgoA1 THR 49 HA -0.03 0.21 0.86 -0.75 4.39 4.69 1pgoA1 THR 49 HB -0.02 -0.12 0.21 -0.04 4.32 4.34 1pgoA1 THR 49 HG23 -0.05 0.04 -0.14 -0.04 1.22 1.02 1pgoA1 LYS 50 H -0.01 0.15 0.14 -0.55 8.42 8.15 1pgoA1 LYS 50 HA -0.01 0.20 0.78 -0.75 4.32 4.54 1pgoA1 LYS 50 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 1pgoA1 LYS 50 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1pgoA1 LYS 50 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 1pgoA1 LYS 50 HG3 -0.01 -0.03 -0.27 -0.04 1.46 1.11 1pgoA1 LYS 50 HD2 -0.01 0.06 -0.03 -0.04 1.69 1.67 1pgoA1 LYS 50 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1pgoA1 LYS 50 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.86 1pgoA1 LYS 50 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1pgoA1 VAL 51 H -0.02 0.06 -0.10 -0.55 8.24 7.63 1pgoA1 VAL 51 HA 0.04 0.05 0.61 -0.75 4.13 4.07 1pgoA1 VAL 51 HB 0.08 0.07 0.07 -0.04 2.12 2.30 1pgoA1 VAL 51 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 1pgoA1 VAL 51 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.72 1pgoA1 LEU 52 H 0.04 0.47 0.39 -0.55 8.37 8.73 1pgoA1 LEU 52 HA 0.03 0.12 0.68 -0.75 4.35 4.43 1pgoA1 LEU 52 HB2 0.04 -0.08 -0.05 -0.04 1.64 1.51 1pgoA1 LEU 52 HB3 0.04 0.01 0.11 -0.04 1.64 1.76 1pgoA1 LEU 52 HG 0.04 0.00 -0.06 -0.04 1.64 1.58 1pgoA1 LEU 52 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1pgoA1 LEU 52 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1pgoA1 GLY 53 H 0.05 0.18 0.18 -0.55 8.43 8.30 1pgoA1 GLY 53 HA2 0.06 0.15 0.95 -0.51 4.01 4.66 1pgoA1 GLY 53 HA3 0.03 -0.01 0.29 -0.51 4.01 3.81 1pgoA1 ALA 54 H 0.06 0.42 0.24 -0.55 8.40 8.57 1pgoA1 ALA 54 HA 0.07 0.12 0.62 -0.75 4.34 4.40 1pgoA1 ALA 54 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 1pgoA1 HIS 55 H 0.17 0.17 0.13 -0.55 8.41 8.34 1pgoA1 HIS 55 HA 0.27 0.17 0.82 -0.75 4.63 5.14 1pgoA1 HIS 55 HB2 0.08 0.04 0.05 -0.04 3.26 3.39 1pgoA1 HIS 55 HB3 0.10 -0.00 0.12 -0.04 3.20 3.37 1pgoA1 HIS 55 HD2 0.07 -0.08 -0.01 -0.04 6.97 6.90 1pgoA1 HIS 55 HE1 0.05 0.05 -0.16 -0.04 7.75 7.65 1pgoA1 SER 56 H 0.02 0.21 0.12 -0.55 8.46 8.26 1pgoA1 SER 56 HA 0.05 0.19 0.69 -0.75 4.49 4.67 1pgoA1 SER 56 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 1pgoA1 SER 56 HB3 0.06 0.20 -0.02 -0.04 3.93 4.12 1pgoA1 LEU 57 H -0.22 0.24 0.09 -0.55 8.37 7.94 1pgoA1 LEU 57 HA -0.77 0.08 0.32 -0.75 4.35 3.23 1pgoA1 LEU 57 HB2 -0.11 -0.03 0.11 -0.04 1.64 1.57 1pgoA1 LEU 57 HB3 -0.08 0.08 0.07 -0.04 1.64 1.67 1pgoA1 LEU 57 HG 0.18 -0.01 -0.06 -0.04 1.64 1.71 1pgoA1 LEU 57 HD13 0.02 0.04 -0.19 -0.04 0.93 0.76 1pgoA1 LEU 57 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.67 1pgoA1 GLU 58 H -0.10 0.01 -0.25 -0.55 8.60 7.71 1pgoA1 GLU 58 HA -0.05 0.18 0.22 -0.75 4.29 3.88 1pgoA1 GLU 58 HB2 -0.03 -0.09 0.05 -0.04 2.09 1.98 1pgoA1 GLU 58 HB3 -0.02 0.12 -0.01 -0.04 1.99 2.04 1pgoA1 GLU 58 HG2 -0.01 0.09 -0.00 -0.04 2.34 2.38 1pgoA1 GLU 58 HG3 -0.02 0.08 -0.02 -0.04 2.34 2.34 1pgoA1 GLU 59 H -0.07 -0.02 -0.18 -0.55 8.60 7.79 1pgoA1 GLU 59 HA -0.02 0.17 0.40 -0.75 4.29 4.09 1pgoA1 GLU 59 HB2 0.01 0.12 0.09 -0.04 2.09 2.27 1pgoA1 GLU 59 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 1pgoA1 GLU 59 HG2 -0.00 -0.21 0.20 -0.04 2.34 2.29 1pgoA1 GLU 59 HG3 0.00 0.14 -0.08 -0.04 2.34 2.36 1pgoA1 MET 60 H -0.17 0.42 -0.20 -0.55 8.47 7.97 1pgoA1 MET 60 HA -0.04 0.05 0.32 -0.75 4.52 4.09 1pgoA1 MET 60 HB2 -0.26 -0.11 -0.01 -0.04 2.15 1.72 1pgoA1 MET 60 HB3 -0.26 0.17 0.10 -0.04 2.03 2.01 1pgoA1 MET 60 HG2 -0.04 0.08 -0.28 -0.04 2.63 2.34 1pgoA1 MET 60 HG3 0.00 0.03 -0.21 -0.04 2.56 2.35 1pgoA1 MET 60 HE3 -0.08 0.04 -0.15 -0.04 2.10 1.88 1pgoA1 VAL 61 H -0.09 0.49 -0.13 -0.55 8.24 7.96 1pgoA1 VAL 61 HA -0.03 -0.02 0.26 -0.75 4.13 3.59 1pgoA1 VAL 61 HB -0.06 0.06 0.13 -0.04 2.12 2.22 1pgoA1 VAL 61 HG13 -0.02 0.04 -0.06 -0.04 0.97 0.89 1pgoA1 VAL 61 HG23 -0.02 -0.03 -0.07 -0.04 0.95 0.79 1pgoA1 SER 62 H -0.03 0.23 -0.34 -0.55 8.46 7.77 1pgoA1 SER 62 HA -0.01 0.03 0.28 -0.75 4.49 4.03 1pgoA1 SER 62 HB2 -0.01 0.08 0.12 -0.04 3.95 4.10 1pgoA1 SER 62 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 1pgoA1 LYS 63 H -0.01 0.38 -0.16 -0.55 8.42 8.07 1pgoA1 LYS 63 HA 0.01 0.09 0.29 -0.75 4.32 3.95 1pgoA1 LYS 63 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 1pgoA1 LYS 63 HB3 0.02 -0.15 0.01 -0.04 1.79 1.63 1pgoA1 LYS 63 HG2 0.01 0.26 0.04 -0.04 1.46 1.73 1pgoA1 LYS 63 HG3 0.02 -0.13 -0.08 -0.04 1.46 1.23 1pgoA1 LYS 63 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.61 1pgoA1 LYS 63 HD3 0.01 0.10 -0.04 -0.04 1.68 1.71 1pgoA1 LYS 63 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1pgoA1 LYS 63 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1pgoA1 LEU 64 H -0.00 0.25 -0.43 -0.55 8.37 7.64 1pgoA1 LEU 64 HA 0.01 0.09 0.20 -0.75 4.35 3.89 1pgoA1 LEU 64 HB2 -0.01 0.12 0.04 -0.04 1.64 1.75 1pgoA1 LEU 64 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 1pgoA1 LEU 64 HG -0.01 0.23 -0.07 -0.04 1.64 1.75 1pgoA1 LEU 64 HD13 -0.01 -0.07 -0.17 -0.04 0.93 0.64 1pgoA1 LEU 64 HD23 0.01 -0.02 -0.28 -0.04 0.89 0.56 1pgoA1 LYS 65 H 0.01 0.55 0.24 -0.55 8.42 8.68 1pgoA1 LYS 65 HA 0.00 0.06 0.72 -0.75 4.32 4.35 1pgoA1 LYS 65 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 1pgoA1 LYS 65 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1pgoA1 LYS 65 HG2 0.01 -0.11 -0.01 -0.04 1.46 1.31 1pgoA1 LYS 65 HG3 0.02 0.13 -0.29 -0.04 1.46 1.28 1pgoA1 LYS 65 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 1pgoA1 LYS 65 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1pgoA1 LYS 65 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1pgoA1 LYS 65 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.89 1pgoA1 LYS 66 H -0.01 0.08 0.10 -0.55 8.42 8.03 1pgoA1 LYS 66 HA -0.04 -0.07 0.25 -0.75 4.32 3.71 1pgoA1 LYS 66 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 1pgoA1 LYS 66 HB3 -0.04 0.01 -0.02 -0.04 1.79 1.70 1pgoA1 LYS 66 HG2 -0.03 -0.10 0.02 -0.04 1.46 1.31 1pgoA1 LYS 66 HG3 -0.02 0.14 -0.05 -0.04 1.46 1.48 1pgoA1 LYS 66 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1pgoA1 LYS 66 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1pgoA1 LYS 66 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1pgoA1 LYS 66 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1pgoA1 PRO 67 HA -0.09 -0.05 0.32 -0.51 4.44 4.11 1pgoA1 PRO 67 HB2 -0.23 -0.00 0.07 -0.04 2.28 2.07 1pgoA1 PRO 67 HB3 -0.23 0.26 0.09 -0.04 2.02 2.10 1pgoA1 PRO 67 HG2 -0.96 -0.02 0.12 -0.04 2.03 1.13 1pgoA1 PRO 67 HG3 -0.30 -0.02 0.07 -0.04 2.03 1.75 1pgoA1 PRO 67 HD2 -0.10 0.08 0.17 -0.04 3.68 3.78 1pgoA1 PRO 67 HD3 -0.08 0.11 0.52 -0.04 3.65 4.16 1pgoA1 ARG 68 H -0.04 0.01 0.11 -0.55 8.46 7.99 1pgoA1 ARG 68 HA -0.02 0.27 0.42 -0.75 4.34 4.26 1pgoA1 ARG 68 HB2 -0.02 -0.14 0.12 -0.04 1.90 1.82 1pgoA1 ARG 68 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 1pgoA1 ARG 68 HG2 -0.01 0.17 -0.16 -0.04 1.67 1.63 1pgoA1 ARG 68 HG3 -0.02 -0.10 0.02 -0.04 1.67 1.53 1pgoA1 ARG 68 HD2 -0.01 -0.14 -0.00 -0.04 3.22 3.02 1pgoA1 ARG 68 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1pgoA1 ARG 69 H -0.01 0.27 0.22 -0.55 8.46 8.39 1pgoA1 ARG 69 HA -0.00 0.16 0.89 -0.75 4.34 4.63 1pgoA1 ARG 69 HB2 -0.00 0.12 0.33 -0.04 1.90 2.31 1pgoA1 ARG 69 HB3 0.01 -0.13 0.05 -0.04 1.80 1.69 1pgoA1 ARG 69 HG2 -0.02 -0.10 -0.12 -0.04 1.67 1.38 1pgoA1 ARG 69 HG3 -0.03 0.43 -0.10 -0.04 1.67 1.93 1pgoA1 ARG 69 HD2 -0.02 -0.17 -0.11 -0.04 3.22 2.88 1pgoA1 ARG 69 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.08 1pgoA1 ILE 70 H 0.01 0.66 0.32 -0.55 8.25 8.70 1pgoA1 ILE 70 HA 0.01 0.18 0.95 -0.75 4.18 4.56 1pgoA1 ILE 70 HB -0.01 -0.03 -0.02 -0.04 1.89 1.79 1pgoA1 ILE 70 HG12 0.01 0.01 -0.15 -0.04 1.49 1.32 1pgoA1 ILE 70 HG13 0.01 -0.08 -0.27 -0.04 1.21 0.83 1pgoA1 ILE 70 HG23 0.00 0.06 -0.27 -0.04 0.93 0.68 1pgoA1 ILE 70 HD13 -0.05 -0.01 -0.29 -0.04 0.88 0.49 1pgoA1 ILE 71 H -0.00 0.65 0.28 -0.55 8.25 8.62 1pgoA1 ILE 71 HA 0.02 0.18 0.99 -0.75 4.18 4.61 1pgoA1 ILE 71 HB -0.02 -0.02 0.14 -0.04 1.89 1.96 1pgoA1 ILE 71 HG12 0.12 -0.03 -0.16 -0.04 1.49 1.37 1pgoA1 ILE 71 HG13 0.04 0.03 -0.24 -0.04 1.21 1.00 1pgoA1 ILE 71 HG23 -0.02 -0.03 -0.25 -0.04 0.93 0.59 1pgoA1 ILE 71 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 1pgoA1 LEU 72 H 0.01 0.72 0.43 -0.55 8.37 8.98 1pgoA1 LEU 72 HA -0.08 0.15 0.83 -0.75 4.35 4.49 1pgoA1 LEU 72 HB2 0.07 -0.07 0.32 -0.04 1.64 1.92 1pgoA1 LEU 72 HB3 0.04 -0.11 0.08 -0.04 1.64 1.60 1pgoA1 LEU 72 HG 0.05 0.13 -0.10 -0.04 1.64 1.68 1pgoA1 LEU 72 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.01 1pgoA1 LEU 72 HD23 -0.18 0.01 -0.14 -0.04 0.89 0.54 1pgoA1 LEU 73 H -0.05 0.84 0.19 -0.55 8.37 8.80 1pgoA1 LEU 73 HA 0.00 0.04 0.59 -0.75 4.35 4.22 1pgoA1 LEU 73 HB2 -0.04 0.06 -0.21 -0.04 1.64 1.41 1pgoA1 LEU 73 HB3 -0.06 0.08 0.16 -0.04 1.64 1.78 1pgoA1 LEU 73 HG -0.04 -0.15 -0.07 -0.04 1.64 1.34 1pgoA1 LEU 73 HD13 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1pgoA1 LEU 73 HD23 -0.07 0.02 -0.23 -0.04 0.89 0.57 1pgoA1 VAL 74 H 0.03 0.17 -0.19 -0.55 8.24 7.70 1pgoA1 VAL 74 HA 0.03 0.04 0.63 -0.75 4.13 4.09 1pgoA1 VAL 74 HB 0.08 -0.01 -0.05 -0.04 2.12 2.09 1pgoA1 VAL 74 HG13 0.21 0.04 -0.18 -0.04 0.97 1.00 1pgoA1 VAL 74 HG23 0.05 0.04 -0.18 -0.04 0.95 0.82 1pgoA1 LYS 75 H 0.05 0.10 0.10 -0.55 8.42 8.11 1pgoA1 LYS 75 HA 0.04 0.03 0.47 -0.75 4.32 4.10 1pgoA1 LYS 75 HB2 0.03 0.04 0.14 -0.04 1.87 2.04 1pgoA1 LYS 75 HB3 0.04 -0.07 0.17 -0.04 1.79 1.89 1pgoA1 LYS 75 HG2 0.03 0.01 0.02 -0.04 1.46 1.47 1pgoA1 LYS 75 HG3 0.04 0.00 -0.16 -0.04 1.46 1.30 1pgoA1 LYS 75 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 1pgoA1 LYS 75 HD3 0.04 -0.01 0.06 -0.04 1.68 1.73 1pgoA1 LYS 75 HE2 0.02 0.03 0.05 -0.04 2.99 3.05 1pgoA1 LYS 75 HE3 0.02 -0.05 0.06 -0.04 2.99 2.98 1pgoA1 ALA 76 H 0.05 0.09 0.16 -0.55 8.40 8.16 1pgoA1 ALA 76 HA 0.05 0.04 0.36 -0.75 4.34 4.03 1pgoA1 ALA 76 HB3 0.05 -0.03 -0.08 -0.04 1.41 1.32 1pgoA1 GLY 77 H 0.02 0.16 0.14 -0.55 8.43 8.21 1pgoA1 GLY 77 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1pgoA1 GLY 77 HA3 0.02 0.20 0.90 -0.51 4.01 4.62 1pgoA1 GLN 78 H 0.01 0.23 0.12 -0.55 8.47 8.28 1pgoA1 GLN 78 HA -0.00 0.10 0.43 -0.75 4.36 4.13 1pgoA1 GLN 78 HB2 0.00 -0.01 0.16 -0.04 2.15 2.26 1pgoA1 GLN 78 HB3 -0.01 0.06 0.00 -0.04 2.02 2.03 1pgoA1 GLN 78 HG2 -0.01 -0.03 0.08 -0.04 2.40 2.40 1pgoA1 GLN 78 HG3 -0.01 0.07 0.05 -0.04 2.39 2.46 1pgoA1 GLN 78 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.95 1pgoA1 GLN 78 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 1pgoA1 ALA 79 H 0.02 0.15 -0.25 -0.55 8.40 7.78 1pgoA1 ALA 79 HA -0.01 0.05 0.22 -0.75 4.34 3.85 1pgoA1 ALA 79 HB3 0.07 0.09 0.02 -0.04 1.41 1.55 1pgoA1 VAL 80 H 0.08 0.18 -0.32 -0.55 8.24 7.63 1pgoA1 VAL 80 HA 0.22 0.02 0.25 -0.75 4.13 3.86 1pgoA1 VAL 80 HB 0.08 0.10 0.09 -0.04 2.12 2.34 1pgoA1 VAL 80 HG13 0.17 0.01 -0.08 -0.04 0.97 1.03 1pgoA1 VAL 80 HG23 0.10 0.01 -0.07 -0.04 0.95 0.94 1pgoA1 ASP 81 H 0.04 0.32 -0.13 -0.55 8.40 8.08 1pgoA1 ASP 81 HA 0.03 0.03 0.34 -0.75 4.63 4.28 1pgoA1 ASP 81 HB2 -0.00 0.16 0.19 -0.04 2.71 3.02 1pgoA1 ASP 81 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 1pgoA1 ASN 82 H -0.00 0.43 -0.19 -0.55 8.53 8.22 1pgoA1 ASN 82 HA -0.04 0.05 0.31 -0.75 4.76 4.32 1pgoA1 ASN 82 HB2 -0.19 0.11 0.13 -0.04 2.88 2.90 1pgoA1 ASN 82 HB3 -0.20 -0.01 0.02 -0.04 2.79 2.56 1pgoA1 ASN 82 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 1pgoA1 ASN 82 HD22 -0.03 -0.05 -0.07 -0.04 7.74 7.54 1pgoA1 PHE 83 H 0.09 0.45 -0.15 -0.55 8.34 8.18 1pgoA1 PHE 83 HA 0.05 -0.01 0.18 -0.75 4.62 4.10 1pgoA1 PHE 83 HB2 0.06 0.10 0.13 -0.04 3.15 3.40 1pgoA1 PHE 83 HB3 0.08 0.03 -0.08 -0.04 3.06 3.05 1pgoA1 PHE 83 HD2 0.07 0.02 -0.07 -0.04 7.28 7.26 1pgoA1 PHE 83 HE2 0.14 -0.05 -0.09 -0.04 7.38 7.34 1pgoA1 PHE 83 HZ 0.10 -0.09 -0.13 -0.04 7.32 7.15 1pgoA1 ILE 84 H 0.16 0.43 -0.20 -0.55 8.25 8.09 1pgoA1 ILE 84 HA 0.13 0.02 0.32 -0.75 4.18 3.90 1pgoA1 ILE 84 HB 0.04 0.11 0.15 -0.04 1.89 2.14 1pgoA1 ILE 84 HG12 0.17 -0.01 -0.04 -0.04 1.49 1.56 1pgoA1 ILE 84 HG13 0.16 0.20 0.04 -0.04 1.21 1.56 1pgoA1 ILE 84 HG23 0.01 0.00 -0.11 -0.04 0.93 0.78 1pgoA1 ILE 84 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.67 1pgoA1 GLU 85 H 0.04 0.54 -0.11 -0.55 8.60 8.52 1pgoA1 GLU 85 HA 0.02 0.01 0.28 -0.75 4.29 3.84 1pgoA1 GLU 85 HB2 -0.00 0.14 0.22 -0.04 2.09 2.41 1pgoA1 GLU 85 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 1pgoA1 GLU 85 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1pgoA1 GLU 85 HG3 -0.00 0.16 0.06 -0.04 2.34 2.52 1pgoA1 LYS 86 H 0.04 0.46 -0.11 -0.55 8.42 8.26 1pgoA1 LYS 86 HA 0.03 0.03 0.30 -0.75 4.32 3.93 1pgoA1 LYS 86 HB2 0.12 0.08 0.08 -0.04 1.87 2.11 1pgoA1 LYS 86 HB3 0.08 -0.08 -0.02 -0.04 1.79 1.73 1pgoA1 LYS 86 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.41 1pgoA1 LYS 86 HG3 -0.03 0.09 0.01 -0.04 1.46 1.49 1pgoA1 LYS 86 HD2 -0.16 -0.05 -0.12 -0.04 1.69 1.33 1pgoA1 LYS 86 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1pgoA1 LYS 86 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.80 1pgoA1 LYS 86 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1pgoA1 LEU 87 H 0.11 0.53 -0.18 -0.55 8.37 8.28 1pgoA1 LEU 87 HA 0.06 -0.03 0.37 -0.75 4.35 3.99 1pgoA1 LEU 87 HB2 0.11 0.11 0.14 -0.04 1.64 1.95 1pgoA1 LEU 87 HB3 0.07 -0.01 -0.10 -0.04 1.64 1.56 1pgoA1 LEU 87 HG 0.05 -0.00 -0.08 -0.04 1.64 1.56 1pgoA1 LEU 87 HD13 0.18 0.04 -0.09 -0.04 0.93 1.02 1pgoA1 LEU 87 HD23 0.09 -0.03 -0.22 -0.04 0.89 0.69 1pgoA1 VAL 88 H 0.05 0.54 -0.10 -0.55 8.24 8.17 1pgoA1 VAL 88 HA 0.03 -0.02 0.12 -0.75 4.13 3.51 1pgoA1 VAL 88 HB 0.02 0.09 0.12 -0.04 2.12 2.31 1pgoA1 VAL 88 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 1pgoA1 VAL 88 HG23 0.03 0.07 -0.01 -0.04 0.95 1.00 1pgoA1 PRO 89 HA 0.01 0.07 0.55 -0.51 4.44 4.56 1pgoA1 PRO 89 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 1pgoA1 PRO 89 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 1pgoA1 PRO 89 HG2 0.02 0.21 -0.04 -0.04 2.03 2.17 1pgoA1 PRO 89 HG3 0.01 -0.07 0.04 -0.04 2.03 1.97 1pgoA1 PRO 89 HD2 0.02 0.30 0.07 -0.04 3.68 4.03 1pgoA1 PRO 89 HD3 0.01 0.01 0.10 -0.04 3.65 3.73 1pgoA1 LEU 90 H 0.01 0.39 -0.38 -0.55 8.37 7.85 1pgoA1 LEU 90 HA 0.00 0.07 0.60 -0.75 4.35 4.27 1pgoA1 LEU 90 HB2 -0.00 0.04 0.01 -0.04 1.64 1.65 1pgoA1 LEU 90 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.56 1pgoA1 LEU 90 HG 0.01 0.24 0.06 -0.04 1.64 1.91 1pgoA1 LEU 90 HD13 -0.02 -0.06 -0.14 -0.04 0.93 0.67 1pgoA1 LEU 90 HD23 0.00 -0.05 -0.15 -0.04 0.89 0.65 1pgoA1 LEU 91 H 0.01 0.32 -0.00 -0.55 8.37 8.15 1pgoA1 LEU 91 HA -0.00 0.04 0.46 -0.75 4.35 4.09 1pgoA1 LEU 91 HB2 0.02 0.05 0.00 -0.04 1.64 1.67 1pgoA1 LEU 91 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 1pgoA1 LEU 91 HG 0.02 0.11 -0.06 -0.04 1.64 1.68 1pgoA1 LEU 91 HD13 0.04 -0.04 -0.20 -0.04 0.93 0.69 1pgoA1 LEU 91 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1pgoA1 ASP 92 H -0.01 0.06 0.17 -0.55 8.40 8.08 1pgoA1 ASP 92 HA -0.00 0.12 0.75 -0.75 4.63 4.74 1pgoA1 ASP 92 HB2 -0.02 -0.07 0.09 -0.04 2.71 2.68 1pgoA1 ASP 92 HB3 -0.01 0.12 0.02 -0.04 2.70 2.78 1pgoA1 ILE 93 H -0.00 0.10 0.14 -0.55 8.25 7.93 1pgoA1 ILE 93 HA 0.00 0.14 0.40 -0.75 4.18 3.96 1pgoA1 ILE 93 HB -0.01 -0.06 0.17 -0.04 1.89 1.95 1pgoA1 ILE 93 HG12 0.00 -0.04 0.02 -0.04 1.49 1.44 1pgoA1 ILE 93 HG13 0.00 0.21 0.07 -0.04 1.21 1.45 1pgoA1 ILE 93 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1pgoA1 ILE 93 HD13 0.00 -0.02 0.07 -0.04 0.88 0.89 1pgoA1 GLY 94 H -0.00 0.70 0.41 -0.55 8.43 8.99 1pgoA1 GLY 94 HA2 -0.03 -0.05 0.41 -0.51 4.01 3.83 1pgoA1 GLY 94 HA3 -0.05 0.11 0.71 -0.51 4.01 4.27 1pgoA1 ASP 95 H -0.02 0.41 -0.01 -0.55 8.40 8.25 1pgoA1 ASP 95 HA -0.05 0.11 0.64 -0.75 4.63 4.57 1pgoA1 ASP 95 HB2 0.00 0.12 0.12 -0.04 2.71 2.90 1pgoA1 ASP 95 HB3 -0.00 -0.00 0.08 -0.04 2.70 2.73 1pgoA1 ILE 96 H -0.01 0.80 0.30 -0.55 8.25 8.78 1pgoA1 ILE 96 HA 0.03 0.37 1.04 -0.75 4.18 4.86 1pgoA1 ILE 96 HB -0.01 -0.08 0.12 -0.04 1.89 1.88 1pgoA1 ILE 96 HG12 -0.06 0.14 -0.06 -0.04 1.49 1.48 1pgoA1 ILE 96 HG13 -0.02 -0.01 -0.07 -0.04 1.21 1.07 1pgoA1 ILE 96 HG23 -0.01 -0.03 -0.18 -0.04 0.93 0.67 1pgoA1 ILE 96 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.57 1pgoA1 ILE 97 H 0.07 0.48 0.30 -0.55 8.25 8.54 1pgoA1 ILE 97 HA 0.03 0.30 1.03 -0.75 4.18 4.80 1pgoA1 ILE 97 HB 0.30 -0.06 0.06 -0.04 1.89 2.16 1pgoA1 ILE 97 HG12 0.08 0.01 -0.12 -0.04 1.49 1.42 1pgoA1 ILE 97 HG13 0.09 0.01 -0.42 -0.04 1.21 0.85 1pgoA1 ILE 97 HG23 0.17 -0.04 -0.20 -0.04 0.93 0.82 1pgoA1 ILE 97 HD13 0.14 -0.01 -0.14 -0.04 0.88 0.83 1pgoA1 ILE 98 H -0.01 0.72 0.44 -0.55 8.25 8.85 1pgoA1 ILE 98 HA -0.25 0.35 1.12 -0.75 4.18 4.65 1pgoA1 ILE 98 HB 0.09 -0.08 0.10 -0.04 1.89 1.96 1pgoA1 ILE 98 HG12 0.14 -0.01 -0.16 -0.04 1.49 1.42 1pgoA1 ILE 98 HG13 -0.03 0.03 -0.26 -0.04 1.21 0.90 1pgoA1 ILE 98 HG23 0.17 -0.03 -0.22 -0.04 0.93 0.81 1pgoA1 ILE 98 HD13 0.06 0.05 -0.25 -0.04 0.88 0.71 1pgoA1 ASP 99 H -0.31 0.61 0.38 -0.55 8.40 8.53 1pgoA1 ASP 99 HA 0.07 0.09 1.10 -0.75 4.63 5.14 1pgoA1 ASP 99 HB2 0.28 0.03 0.09 -0.04 2.71 3.06 1pgoA1 ASP 99 HB3 0.24 0.01 0.24 -0.04 2.70 3.15 1pgoA1 GLY 100 H 0.05 0.60 0.25 -0.55 8.43 8.79 1pgoA1 GLY 100 HA2 0.06 0.25 0.60 -0.51 4.01 4.42 1pgoA1 GLY 100 HA3 0.02 0.03 0.24 -0.51 4.01 3.80 1pgoA1 GLY 101 H 0.10 0.02 0.02 -0.55 8.43 8.02 1pgoA1 GLY 101 HA2 0.06 0.04 0.49 -0.51 4.01 4.09 1pgoA1 GLY 101 HA3 0.06 0.03 0.25 -0.51 4.01 3.84 1pgoA1 ASN 102 H 0.06 0.08 0.11 -0.55 8.53 8.23 1pgoA1 ASN 102 HA 0.09 0.18 0.58 -0.75 4.76 4.86 1pgoA1 ASN 102 HB2 0.07 -0.06 0.23 -0.04 2.88 3.08 1pgoA1 ASN 102 HB3 0.13 -0.03 0.20 -0.04 2.79 3.05 1pgoA1 ASN 102 HD21 0.04 0.07 0.07 -0.04 7.03 7.18 1pgoA1 ASN 102 HD22 0.04 -0.06 0.09 -0.04 7.74 7.77 1pgoA1 SER 103 H -0.43 0.55 0.00 -0.55 8.46 8.03 1pgoA1 SER 103 HA -0.08 0.06 0.74 -0.75 4.49 4.45 1pgoA1 SER 103 HB2 -0.73 0.12 -0.03 -0.04 3.95 3.27 1pgoA1 SER 103 HB3 -0.18 -0.04 0.01 -0.04 3.93 3.68 1pgoA1 GLU 104 H -0.23 0.09 0.13 -0.55 8.60 8.05 1pgoA1 GLU 104 HA -0.49 0.12 0.46 -0.75 4.29 3.62 1pgoA1 GLU 104 HB2 -0.38 0.06 0.19 -0.04 2.09 1.92 1pgoA1 GLU 104 HB3 -0.29 -0.25 0.12 -0.04 1.99 1.53 1pgoA1 GLU 104 HG2 -0.43 0.08 0.02 -0.04 2.34 1.97 1pgoA1 GLU 104 HG3 -0.57 -0.05 0.02 -0.04 2.34 1.70 1pgoA1 TYR 105 H 0.12 0.23 0.13 -0.55 8.29 8.23 1pgoA1 TYR 105 HA 0.09 0.08 0.23 -0.75 4.56 4.21 1pgoA1 TYR 105 HB2 0.22 0.03 0.05 -0.04 3.06 3.32 1pgoA1 TYR 105 HB3 0.17 0.08 -0.04 -0.04 2.98 3.15 1pgoA1 TYR 105 HD2 -0.03 -0.03 -0.07 -0.04 7.15 6.98 1pgoA1 TYR 105 HE2 0.02 0.07 -0.04 -0.04 6.85 6.87 1pgoA1 ARG 106 H -0.59 0.08 -0.26 -0.55 8.46 7.14 1pgoA1 ARG 106 HA -0.16 0.12 0.33 -0.75 4.34 3.88 1pgoA1 ARG 106 HB2 -0.48 -0.04 0.05 -0.04 1.90 1.39 1pgoA1 ARG 106 HB3 -0.22 0.06 -0.15 -0.04 1.80 1.45 1pgoA1 ARG 106 HG2 -0.15 0.08 -0.01 -0.04 1.67 1.55 1pgoA1 ARG 106 HG3 -0.11 0.01 0.05 -0.04 1.67 1.58 1pgoA1 ARG 106 HD2 -0.03 0.12 -0.02 -0.04 3.22 3.25 1pgoA1 ARG 106 HD3 -0.67 -0.11 -0.07 -0.04 3.22 2.34 1pgoA1 ASP 107 H -0.17 0.13 -0.26 -0.55 8.40 7.55 1pgoA1 ASP 107 HA -0.08 0.11 0.40 -0.75 4.63 4.30 1pgoA1 ASP 107 HB2 -0.11 0.05 0.13 -0.04 2.71 2.74 1pgoA1 ASP 107 HB3 -0.06 0.03 0.03 -0.04 2.70 2.65 1pgoA1 THR 108 H 0.02 0.42 -0.27 -0.55 8.28 7.90 1pgoA1 THR 108 HA 0.19 0.04 0.28 -0.75 4.39 4.15 1pgoA1 THR 108 HB 0.20 0.13 0.08 -0.04 4.32 4.69 1pgoA1 THR 108 HG23 0.35 -0.01 -0.19 -0.04 1.22 1.32 1pgoA1 MET 109 H 0.07 0.49 -0.10 -0.55 8.47 8.38 1pgoA1 MET 109 HA 0.10 -0.10 0.35 -0.75 4.52 4.11 1pgoA1 MET 109 HB2 0.03 0.14 0.19 -0.04 2.15 2.47 1pgoA1 MET 109 HB3 0.08 0.06 0.07 -0.04 2.03 2.20 1pgoA1 MET 109 HG2 0.18 -0.33 0.14 -0.04 2.63 2.57 1pgoA1 MET 109 HG3 0.14 0.34 0.15 -0.04 2.56 3.14 1pgoA1 MET 109 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 1pgoA1 ARG 110 H -0.01 0.46 -0.17 -0.55 8.46 8.19 1pgoA1 ARG 110 HA -0.02 0.04 0.35 -0.75 4.34 3.95 1pgoA1 ARG 110 HB2 -0.04 0.13 0.18 -0.04 1.90 2.13 1pgoA1 ARG 110 HB3 -0.07 0.06 0.20 -0.04 1.80 1.95 1pgoA1 ARG 110 HG2 -0.04 0.00 -0.02 -0.04 1.67 1.57 1pgoA1 ARG 110 HG3 -0.03 0.01 0.04 -0.04 1.67 1.64 1pgoA1 ARG 110 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1pgoA1 ARG 110 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.08 1pgoA1 ARG 111 H -0.12 0.59 -0.04 -0.55 8.46 8.34 1pgoA1 ARG 111 HA -0.23 0.00 0.29 -0.75 4.34 3.65 1pgoA1 ARG 111 HB2 -0.44 0.10 0.13 -0.04 1.90 1.66 1pgoA1 ARG 111 HB3 -1.10 -0.02 -0.04 -0.04 1.80 0.60 1pgoA1 ARG 111 HG2 -0.24 -0.01 -0.01 -0.04 1.67 1.36 1pgoA1 ARG 111 HG3 -0.16 -0.01 0.06 -0.04 1.67 1.52 1pgoA1 ARG 111 HD2 -0.07 0.03 -0.29 -0.04 3.22 2.84 1pgoA1 ARG 111 HD3 -0.20 -0.01 -0.11 -0.04 3.22 2.86 1pgoA1 CYS 112 H -0.06 0.60 -0.20 -0.55 8.50 8.29 1pgoA1 CYS 112 HA 0.13 -0.00 0.37 -0.75 4.58 4.32 1pgoA1 CYS 112 HB2 0.24 0.03 0.08 -0.04 2.97 3.28 1pgoA1 CYS 112 HB3 0.11 0.11 0.22 -0.04 2.97 3.37 1pgoA1 ARG 113 H 0.01 0.58 -0.00 -0.55 8.46 8.50 1pgoA1 ARG 113 HA 0.04 -0.01 0.35 -0.75 4.34 3.96 1pgoA1 ARG 113 HB2 0.03 0.07 0.19 -0.04 1.90 2.15 1pgoA1 ARG 113 HB3 0.01 0.05 0.20 -0.04 1.80 2.02 1pgoA1 ARG 113 HG2 0.02 0.01 -0.03 -0.04 1.67 1.62 1pgoA1 ARG 113 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 1pgoA1 ARG 113 HD2 0.04 -0.02 0.00 -0.04 3.22 3.19 1pgoA1 ARG 113 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1pgoA1 ASP 114 H -0.04 0.65 0.05 -0.55 8.40 8.52 1pgoA1 ASP 114 HA -0.02 -0.01 0.36 -0.75 4.63 4.21 1pgoA1 ASP 114 HB2 -0.07 0.21 0.09 -0.04 2.71 2.91 1pgoA1 ASP 114 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.61 1pgoA1 LEU 115 H -0.05 0.54 -0.18 -0.55 8.37 8.13 1pgoA1 LEU 115 HA 0.00 0.01 0.51 -0.75 4.35 4.12 1pgoA1 LEU 115 HB2 -0.02 0.15 0.17 -0.04 1.64 1.90 1pgoA1 LEU 115 HB3 0.08 0.30 0.01 -0.04 1.64 1.99 1pgoA1 LEU 115 HG 0.03 0.00 -0.03 -0.04 1.64 1.60 1pgoA1 LEU 115 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1pgoA1 LEU 115 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.74 1pgoA1 LYS 116 H 0.03 0.41 -0.09 -0.55 8.42 8.22 1pgoA1 LYS 116 HA 0.05 0.02 0.29 -0.75 4.32 3.93 1pgoA1 LYS 116 HB2 0.03 0.21 0.25 -0.04 1.87 2.32 1pgoA1 LYS 116 HB3 0.04 -0.06 0.01 -0.04 1.79 1.73 1pgoA1 LYS 116 HG2 0.07 -0.08 0.10 -0.04 1.46 1.51 1pgoA1 LYS 116 HG3 0.06 0.13 0.09 -0.04 1.46 1.70 1pgoA1 LYS 116 HD2 0.07 -0.10 0.02 -0.04 1.69 1.63 1pgoA1 LYS 116 HD3 0.05 0.02 0.04 -0.04 1.68 1.75 1pgoA1 LYS 116 HE2 0.05 -0.02 0.03 -0.04 2.99 3.00 1pgoA1 LYS 116 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 1pgoA1 ASP 117 H 0.02 0.33 -0.11 -0.55 8.40 8.09 1pgoA1 ASP 117 HA 0.01 0.06 0.35 -0.75 4.63 4.30 1pgoA1 ASP 117 HB2 0.01 -0.02 0.10 -0.04 2.71 2.77 1pgoA1 ASP 117 HB3 0.01 -0.04 0.10 -0.04 2.70 2.73 1pgoA1 LYS 118 H 0.01 0.29 -0.34 -0.55 8.42 7.83 1pgoA1 LYS 118 HA 0.01 0.11 0.70 -0.75 4.32 4.38 1pgoA1 LYS 118 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1pgoA1 LYS 118 HB3 0.01 -0.00 0.16 -0.04 1.79 1.91 1pgoA1 LYS 118 HG2 0.00 -0.02 0.00 -0.04 1.46 1.41 1pgoA1 LYS 118 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 1pgoA1 LYS 118 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1pgoA1 LYS 118 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1pgoA1 LYS 118 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 1pgoA1 LYS 118 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1pgoA1 GLY 119 H 0.02 0.48 -0.46 -0.55 8.43 7.92 1pgoA1 GLY 119 HA2 0.02 0.04 0.32 -0.51 4.01 3.87 1pgoA1 GLY 119 HA3 0.01 -0.02 0.39 -0.51 4.01 3.87 1pgoA1 ILE 120 H 0.03 0.38 -0.38 -0.55 8.25 7.73 1pgoA1 ILE 120 HA 0.03 0.11 0.78 -0.75 4.18 4.35 1pgoA1 ILE 120 HB 0.06 -0.09 0.00 -0.04 1.89 1.82 1pgoA1 ILE 120 HG12 0.03 0.16 -0.22 -0.04 1.49 1.42 1pgoA1 ILE 120 HG13 0.04 -0.06 -0.12 -0.04 1.21 1.03 1pgoA1 ILE 120 HG23 0.09 -0.01 -0.29 -0.04 0.93 0.68 1pgoA1 ILE 120 HD13 0.02 -0.03 -0.24 -0.04 0.88 0.59 1pgoA1 LEU 121 H 0.04 0.58 0.16 -0.55 8.37 8.61 1pgoA1 LEU 121 HA 0.10 -0.05 0.57 -0.75 4.35 4.22 1pgoA1 LEU 121 HB2 0.03 0.21 0.06 -0.04 1.64 1.90 1pgoA1 LEU 121 HB3 0.05 -0.11 -0.01 -0.04 1.64 1.53 1pgoA1 LEU 121 HG 0.03 -0.16 -0.07 -0.04 1.64 1.40 1pgoA1 LEU 121 HD13 0.02 0.02 -0.15 -0.04 0.93 0.77 1pgoA1 LEU 121 HD23 0.01 0.05 -0.25 -0.04 0.89 0.65 1pgoA1 PHE 122 H 0.23 0.12 0.27 -0.55 8.34 8.41 1pgoA1 PHE 122 HA 0.06 0.28 1.01 -0.75 4.62 5.22 1pgoA1 PHE 122 HB2 0.05 0.11 -0.04 -0.04 3.15 3.23 1pgoA1 PHE 122 HB3 0.06 -0.11 0.13 -0.04 3.06 3.10 1pgoA1 PHE 122 HD2 0.05 -0.02 -0.14 -0.04 7.28 7.13 1pgoA1 PHE 122 HE2 0.08 -0.07 -0.15 -0.04 7.38 7.20 1pgoA1 PHE 122 HZ 0.09 -0.11 -0.09 -0.04 7.32 7.17 1pgoA1 VAL 123 H -0.58 0.76 0.41 -0.55 8.24 8.28 1pgoA1 VAL 123 HA -0.09 0.14 1.05 -0.75 4.13 4.48 1pgoA1 VAL 123 HB 0.23 -0.02 -0.08 -0.04 2.12 2.21 1pgoA1 VAL 123 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 1pgoA1 VAL 123 HG23 -0.08 -0.02 -0.21 -0.04 0.95 0.60 1pgoA1 GLY 124 H -0.23 0.51 0.25 -0.55 8.43 8.41 1pgoA1 GLY 124 HA2 -0.22 0.16 1.02 -0.51 4.01 4.47 1pgoA1 GLY 124 HA3 -0.17 -0.09 0.35 -0.51 4.01 3.58 1pgoA1 SER 125 H -0.22 0.67 0.18 -0.55 8.46 8.55 1pgoA1 SER 125 HA -0.31 0.25 0.98 -0.75 4.49 4.66 1pgoA1 SER 125 HB2 0.08 -0.04 -0.26 -0.04 3.95 3.69 1pgoA1 SER 125 HB3 0.05 0.00 -0.16 -0.04 3.93 3.78 1pgoA1 GLY 126 H -0.15 0.42 0.11 -0.55 8.43 8.27 1pgoA1 GLY 126 HA2 0.10 0.14 0.77 -0.51 4.01 4.50 1pgoA1 GLY 126 HA3 0.02 0.01 0.31 -0.51 4.01 3.85 1pgoA1 VAL 127 H 0.04 0.22 0.13 -0.55 8.24 8.08 1pgoA1 VAL 127 HA -0.03 0.38 0.90 -0.75 4.13 4.62 1pgoA1 VAL 127 HB -0.01 -0.07 0.07 -0.04 2.12 2.06 1pgoA1 VAL 127 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 1pgoA1 VAL 127 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.66 1pgoA1 SER 128 H -0.05 0.79 0.29 -0.55 8.46 8.95 1pgoA1 SER 128 HA -0.02 0.05 0.85 -0.75 4.49 4.62 1pgoA1 SER 128 HB2 -0.18 0.04 -0.19 -0.04 3.95 3.57 1pgoA1 SER 128 HB3 -0.18 0.09 -0.00 -0.04 3.93 3.80 1pgoA1 GLY 129 H -0.00 0.03 0.16 -0.55 8.43 8.08 1pgoA1 GLY 129 HA2 -0.05 0.19 0.45 -0.51 4.01 4.09 1pgoA1 GLY 129 HA3 -0.04 0.30 0.93 -0.51 4.01 4.68 1pgoA1 GLY 130 H -0.01 0.10 -0.06 -0.55 8.43 7.91 1pgoA1 GLY 130 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 1pgoA1 GLY 130 HA3 0.00 0.14 0.57 -0.51 4.01 4.21 1pgoA1 GLU 131 H -0.01 0.15 0.13 -0.55 8.60 8.33 1pgoA1 GLU 131 HA -0.04 0.06 0.24 -0.75 4.29 3.80 1pgoA1 GLU 131 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 1pgoA1 GLU 131 HB3 -0.02 0.11 -0.03 -0.04 1.99 2.01 1pgoA1 GLU 131 HG2 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1pgoA1 GLU 131 HG3 -0.01 -0.08 0.08 -0.04 2.34 2.29 1pgoA1 ASP 132 H -0.00 0.04 -0.11 -0.55 8.40 7.79 1pgoA1 ASP 132 HA 0.02 0.10 0.24 -0.75 4.63 4.25 1pgoA1 ASP 132 HB2 0.00 0.10 0.00 -0.04 2.71 2.77 1pgoA1 ASP 132 HB3 0.08 0.08 0.03 -0.04 2.70 2.84 1pgoA1 GLY 133 H -0.03 0.17 -0.37 -0.55 8.43 7.66 1pgoA1 GLY 133 HA2 -0.01 0.16 0.21 -0.51 4.01 3.86 1pgoA1 GLY 133 HA3 -0.04 0.01 0.17 -0.51 4.01 3.64 1pgoA1 ALA 134 H -0.05 0.47 -0.34 -0.55 8.40 7.94 1pgoA1 ALA 134 HA -0.07 0.01 0.19 -0.75 4.34 3.71 1pgoA1 ALA 134 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 1pgoA1 ARG 135 H -0.12 0.34 -0.45 -0.55 8.46 7.68 1pgoA1 ARG 135 HA -0.20 0.11 0.26 -0.75 4.34 3.76 1pgoA1 ARG 135 HB2 -0.23 -0.12 0.05 -0.04 1.90 1.56 1pgoA1 ARG 135 HB3 -0.49 0.08 0.14 -0.04 1.80 1.49 1pgoA1 ARG 135 HG2 -0.57 -0.10 -0.05 -0.04 1.67 0.91 1pgoA1 ARG 135 HG3 -1.35 0.09 -0.25 -0.04 1.67 0.11 1pgoA1 ARG 135 HD2 -0.20 0.14 0.09 -0.04 3.22 3.20 1pgoA1 ARG 135 HD3 -0.15 -0.13 -0.01 -0.04 3.22 2.89 1pgoA1 TYR 136 H -0.12 0.33 0.05 -0.55 8.29 8.01 1pgoA1 TYR 136 HA 0.06 0.24 0.97 -0.75 4.56 5.07 1pgoA1 TYR 136 HB2 0.01 -0.06 0.04 -0.04 3.06 3.01 1pgoA1 TYR 136 HB3 0.03 0.00 0.04 -0.04 2.98 3.01 1pgoA1 TYR 136 HD2 0.02 0.04 -0.01 -0.04 7.15 7.17 1pgoA1 TYR 136 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 1pgoA1 GLY 137 H 0.04 0.38 -0.10 -0.55 8.43 8.19 1pgoA1 GLY 137 HA2 0.01 0.61 0.35 -0.51 4.01 4.48 1pgoA1 GLY 137 HA3 0.06 -0.11 0.34 -0.51 4.01 3.79 1pgoA1 PRO 138 HA -0.03 -0.03 0.63 -0.51 4.44 4.50 1pgoA1 PRO 138 HB2 -0.06 -0.01 -0.04 -0.04 2.28 2.13 1pgoA1 PRO 138 HB3 -0.06 -0.13 -0.35 -0.04 2.02 1.45 1pgoA1 PRO 138 HG2 -0.09 -0.03 -0.23 -0.04 2.03 1.65 1pgoA1 PRO 138 HG3 -0.11 -0.02 -0.13 -0.04 2.03 1.74 1pgoA1 PRO 138 HD2 -0.06 0.54 0.00 -0.04 3.68 4.12 1pgoA1 PRO 138 HD3 -0.05 0.29 -0.06 -0.04 3.65 3.78 1pgoA1 SER 139 H -0.03 0.31 0.18 -0.55 8.46 8.37 1pgoA1 SER 139 HA 0.02 0.35 0.90 -0.75 4.49 5.00 1pgoA1 SER 139 HB2 0.02 0.03 0.35 -0.04 3.95 4.30 1pgoA1 SER 139 HB3 -0.04 -0.30 0.11 -0.04 3.93 3.66 1pgoA1 LEU 140 H 0.02 0.74 0.33 -0.55 8.37 8.92 1pgoA1 LEU 140 HA -0.02 0.20 0.95 -0.75 4.35 4.73 1pgoA1 LEU 140 HB2 0.07 0.07 0.05 -0.04 1.64 1.79 1pgoA1 LEU 140 HB3 0.10 -0.10 -0.06 -0.04 1.64 1.54 1pgoA1 LEU 140 HG -0.07 0.04 -0.49 -0.04 1.64 1.09 1pgoA1 LEU 140 HD13 -0.26 0.04 -0.14 -0.04 0.93 0.54 1pgoA1 LEU 140 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 1pgoA1 MET 141 H -0.03 0.52 0.17 -0.55 8.47 8.59 1pgoA1 MET 141 HA -0.14 0.27 0.87 -0.75 4.52 4.76 1pgoA1 MET 141 HB2 -0.05 -0.15 0.22 -0.04 2.15 2.12 1pgoA1 MET 141 HB3 -0.12 -0.03 0.15 -0.04 2.03 1.99 1pgoA1 MET 141 HG2 -0.01 0.05 -0.16 -0.04 2.63 2.46 1pgoA1 MET 141 HG3 0.02 0.04 -0.71 -0.04 2.56 1.87 1pgoA1 MET 141 HE3 -0.05 -0.01 -0.39 -0.04 2.10 1.60 1pgoA1 PRO 142 HA -0.30 0.09 0.57 -0.51 4.44 4.29 1pgoA1 PRO 142 HB2 -0.08 0.04 -0.11 -0.04 2.28 2.08 1pgoA1 PRO 142 HB3 0.10 0.03 -0.09 -0.04 2.02 2.03 1pgoA1 PRO 142 HG2 -0.54 -0.10 -0.04 -0.04 2.03 1.30 1pgoA1 PRO 142 HG3 -0.00 0.08 -0.19 -0.04 2.03 1.88 1pgoA1 PRO 142 HD2 -0.25 0.42 0.14 -0.04 3.68 3.95 1pgoA1 PRO 142 HD3 0.05 0.14 -0.22 -0.04 3.65 3.57 1pgoA1 GLY 143 H -0.54 0.67 0.40 -0.55 8.43 8.42 1pgoA1 GLY 143 HA2 -1.87 0.14 0.76 -0.51 4.01 2.53 1pgoA1 GLY 143 HA3 -0.81 -0.25 0.45 -0.51 4.01 2.89 1pgoA1 GLY 144 H -0.32 0.45 0.22 -0.55 8.43 8.24 1pgoA1 GLY 144 HA2 0.06 -0.09 0.46 -0.51 4.01 3.93 1pgoA1 GLY 144 HA3 0.09 0.23 1.15 -0.51 4.01 4.97 1pgoA1 ASN 145 H 0.25 0.75 0.33 -0.55 8.53 9.31 1pgoA1 ASN 145 HA 0.17 0.06 0.61 -0.75 4.76 4.84 1pgoA1 ASN 145 HB2 0.16 0.04 0.26 -0.04 2.88 3.30 1pgoA1 ASN 145 HB3 0.14 0.04 0.28 -0.04 2.79 3.21 1pgoA1 ASN 145 HD21 0.06 0.09 -0.00 -0.04 7.03 7.13 1pgoA1 ASN 145 HD22 0.10 0.06 0.09 -0.04 7.74 7.95 1pgoA1 LYS 146 H 0.14 0.21 0.18 -0.55 8.42 8.39 1pgoA1 LYS 146 HA -1.28 0.01 0.15 -0.75 4.32 2.45 1pgoA1 LYS 146 HB2 -0.03 -0.00 0.14 -0.04 1.87 1.94 1pgoA1 LYS 146 HB3 -0.19 0.07 0.01 -0.04 1.79 1.63 1pgoA1 LYS 146 HG2 -1.27 -0.03 -0.00 -0.04 1.46 0.11 1pgoA1 LYS 146 HG3 -0.26 0.05 0.01 -0.04 1.46 1.21 1pgoA1 LYS 146 HD2 -0.34 0.05 -0.05 -0.04 1.69 1.30 1pgoA1 LYS 146 HD3 -0.92 -0.08 0.08 -0.04 1.68 0.73 1pgoA1 LYS 146 HE2 -0.19 0.03 -0.01 -0.04 2.99 2.78 1pgoA1 LYS 146 HE3 -0.12 0.03 -0.01 -0.04 2.99 2.85 1pgoA1 GLU 147 H -0.07 0.04 -0.38 -0.55 8.60 7.65 1pgoA1 GLU 147 HA -0.10 0.08 0.40 -0.75 4.29 3.92 1pgoA1 GLU 147 HB2 -0.00 -0.03 -0.01 -0.04 2.09 2.01 1pgoA1 GLU 147 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 1pgoA1 GLU 147 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1pgoA1 GLU 147 HG3 -0.02 -0.11 0.01 -0.04 2.34 2.18 1pgoA1 ALA 148 H -0.06 0.42 -0.21 -0.55 8.40 7.99 1pgoA1 ALA 148 HA 0.08 0.17 0.50 -0.75 4.34 4.34 1pgoA1 ALA 148 HB3 0.03 -0.01 -0.09 -0.04 1.41 1.31 1pgoA1 TRP 149 H -0.27 0.31 -0.28 -0.55 7.97 7.18 1pgoA1 TRP 149 HA -0.30 -0.06 0.05 -0.75 4.62 3.56 1pgoA1 TRP 149 HB2 -1.45 -0.08 0.06 -0.04 3.23 1.72 1pgoA1 TRP 149 HB3 -0.66 0.19 0.14 -0.04 3.23 2.86 1pgoA1 TRP 149 HD1 -0.32 0.06 -0.03 -0.04 7.22 6.88 1pgoA1 TRP 149 HE1 -0.05 0.05 -0.02 -0.04 10.20 10.13 1pgoA1 TRP 149 HE3 -0.01 -0.02 -0.13 -0.04 7.59 7.39 1pgoA1 TRP 149 HZ2 0.03 0.10 -0.03 -0.04 7.44 7.51 1pgoA1 TRP 149 HZ3 -0.15 0.01 -0.22 -0.04 7.13 6.74 1pgoA1 TRP 149 HH2 0.07 0.11 -0.20 -0.04 7.19 7.12 1pgoA1 PRO 150 HA -0.62 -0.01 0.34 -0.51 4.44 3.64 1pgoA1 PRO 150 HB2 -0.59 0.11 -0.01 -0.04 2.28 1.74 1pgoA1 PRO 150 HB3 -0.35 0.01 0.09 -0.04 2.02 1.72 1pgoA1 PRO 150 HG2 -0.23 0.06 0.04 -0.04 2.03 1.86 1pgoA1 PRO 150 HG3 -0.25 -0.03 0.05 -0.04 2.03 1.76 1pgoA1 PRO 150 HD2 -0.28 0.36 -0.19 -0.04 3.68 3.52 1pgoA1 PRO 150 HD3 -0.19 0.12 0.02 -0.04 3.65 3.56 1pgoA1 HIS 151 H -0.39 0.40 -0.28 -0.55 8.41 7.59 1pgoA1 HIS 151 HA -0.15 0.10 0.60 -0.75 4.63 4.42 1pgoA1 HIS 151 HB2 -0.12 0.13 0.12 -0.04 3.26 3.35 1pgoA1 HIS 151 HB3 -0.10 0.05 0.09 -0.04 3.20 3.20 1pgoA1 HIS 151 HD2 -0.08 0.04 0.05 -0.04 6.97 6.94 1pgoA1 HIS 151 HE1 -0.07 -0.04 0.03 -0.04 7.75 7.63 1pgoA1 ILE 152 H -0.34 0.41 -0.14 -0.55 8.25 7.62 1pgoA1 ILE 152 HA -0.17 0.28 0.96 -0.75 4.18 4.49 1pgoA1 ILE 152 HB -0.51 -0.09 -0.02 -0.04 1.89 1.23 1pgoA1 ILE 152 HG12 -0.14 0.11 -0.29 -0.04 1.49 1.13 1pgoA1 ILE 152 HG13 -0.38 0.03 -0.28 -0.04 1.21 0.54 1pgoA1 ILE 152 HG23 -0.10 0.04 -0.24 -0.04 0.93 0.58 1pgoA1 ILE 152 HD13 -0.54 -0.04 -0.22 -0.04 0.88 0.04 1pgoA1 LYS 153 H -0.77 0.50 0.05 -0.55 8.42 7.64 1pgoA1 LYS 153 HA -1.29 -0.06 0.24 -0.75 4.32 2.46 1pgoA1 LYS 153 HB2 -1.86 0.04 -0.01 -0.04 1.87 -0.00 1pgoA1 LYS 153 HB3 -0.69 0.08 0.09 -0.04 1.79 1.23 1pgoA1 LYS 153 HG2 -0.33 0.06 -0.23 -0.04 1.46 0.91 1pgoA1 LYS 153 HG3 -0.55 -0.06 -0.03 -0.04 1.46 0.78 1pgoA1 LYS 153 HD2 -0.63 -0.07 -0.06 -0.04 1.69 0.90 1pgoA1 LYS 153 HD3 -0.44 0.05 -0.02 -0.04 1.68 1.23 1pgoA1 LYS 153 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 1pgoA1 LYS 153 HE3 -0.10 0.05 -0.05 -0.04 2.99 2.85 1pgoA1 ALA 154 H -0.27 0.19 -0.27 -0.55 8.40 7.51 1pgoA1 ALA 154 HA -0.04 0.07 0.27 -0.75 4.34 3.88 1pgoA1 ALA 154 HB3 0.01 0.03 0.00 -0.04 1.41 1.42 1pgoA1 ILE 155 H -0.16 0.22 -0.26 -0.55 8.25 7.51 1pgoA1 ILE 155 HA -0.59 0.17 0.34 -0.75 4.18 3.34 1pgoA1 ILE 155 HB 0.01 0.00 0.10 -0.04 1.89 1.96 1pgoA1 ILE 155 HG12 -1.26 0.05 -0.06 -0.04 1.49 0.18 1pgoA1 ILE 155 HG13 -0.30 -0.04 0.02 -0.04 1.21 0.85 1pgoA1 ILE 155 HG23 -0.60 -0.00 -0.13 -0.04 0.93 0.15 1pgoA1 ILE 155 HD13 -0.21 0.00 -0.05 -0.04 0.88 0.58 1pgoA1 PHE 156 H 0.27 0.51 -0.07 -0.55 8.34 8.50 1pgoA1 PHE 156 HA -0.05 0.02 0.09 -0.75 4.62 3.93 1pgoA1 PHE 156 HB2 0.13 0.04 -0.05 -0.04 3.15 3.23 1pgoA1 PHE 156 HB3 0.16 -0.03 -0.15 -0.04 3.06 3.00 1pgoA1 PHE 156 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 1pgoA1 PHE 156 HE2 -0.02 -0.04 -0.16 -0.04 7.38 7.12 1pgoA1 PHE 156 HZ -0.01 -0.07 -0.17 -0.04 7.32 7.03 1pgoA1 GLN 157 H 0.13 0.60 -0.10 -0.55 8.47 8.55 1pgoA1 GLN 157 HA 0.13 -0.01 0.31 -0.75 4.36 4.04 1pgoA1 GLN 157 HB2 0.05 0.13 0.04 -0.04 2.15 2.33 1pgoA1 GLN 157 HB3 0.09 -0.01 0.04 -0.04 2.02 2.10 1pgoA1 GLN 157 HG2 0.25 0.06 -0.05 -0.04 2.40 2.62 1pgoA1 GLN 157 HG3 0.29 -0.07 0.00 -0.04 2.39 2.58 1pgoA1 GLN 157 HE21 0.21 -0.12 0.07 -0.04 6.97 7.09 1pgoA1 GLN 157 HE22 0.23 0.52 0.17 -0.04 7.69 8.57 1pgoA1 GLY 158 H 0.04 0.25 -0.58 -0.55 8.43 7.60 1pgoA1 GLY 158 HA2 0.05 -0.01 0.47 -0.51 4.01 4.01 1pgoA1 GLY 158 HA3 0.10 0.10 0.32 -0.51 4.01 4.02 1pgoA1 ILE 159 H -0.11 0.47 -0.05 -0.55 8.25 8.01 1pgoA1 ILE 159 HA -0.62 0.18 0.65 -0.75 4.18 3.63 1pgoA1 ILE 159 HB -0.13 -0.04 -0.07 -0.04 1.89 1.62 1pgoA1 ILE 159 HG12 -0.18 0.13 -0.09 -0.04 1.49 1.31 1pgoA1 ILE 159 HG13 -0.15 0.07 -0.29 -0.04 1.21 0.79 1pgoA1 ILE 159 HG23 -0.09 0.03 -0.18 -0.04 0.93 0.65 1pgoA1 ILE 159 HD13 -0.23 -0.06 -0.15 -0.04 0.88 0.40 1pgoA1 ALA 160 H -0.04 0.17 -0.39 -0.55 8.40 7.60 1pgoA1 ALA 160 HA -0.02 0.01 0.35 -0.75 4.34 3.92 1pgoA1 ALA 160 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.38 1pgoA1 ALA 161 H 0.01 0.46 0.09 -0.55 8.40 8.42 1pgoA1 ALA 161 HA 0.04 0.13 0.51 -0.75 4.34 4.27 1pgoA1 ALA 161 HB3 0.03 0.03 -0.12 -0.04 1.41 1.30 1pgoA1 LYS 162 H 0.05 0.15 0.10 -0.55 8.42 8.17 1pgoA1 LYS 162 HA 0.05 0.26 0.78 -0.75 4.32 4.66 1pgoA1 LYS 162 HB2 0.05 -0.04 0.01 -0.04 1.87 1.85 1pgoA1 LYS 162 HB3 0.04 -0.03 -0.21 -0.04 1.79 1.55 1pgoA1 LYS 162 HG2 0.05 -0.03 -0.12 -0.04 1.46 1.33 1pgoA1 LYS 162 HG3 0.05 0.05 -0.43 -0.04 1.46 1.09 1pgoA1 LYS 162 HD2 0.05 -0.06 -0.75 -0.04 1.69 0.89 1pgoA1 LYS 162 HD3 0.08 -0.05 -0.11 -0.04 1.68 1.56 1pgoA1 LYS 162 HE2 0.07 -0.13 -0.04 -0.04 2.99 2.85 1pgoA1 LYS 162 HE3 0.05 -0.08 -0.10 -0.04 2.99 2.83 1pgoA1 VAL 163 H 0.04 0.69 0.08 -0.55 8.24 8.50 1pgoA1 VAL 163 HA 0.04 0.09 0.51 -0.75 4.13 4.02 1pgoA1 VAL 163 HB 0.04 -0.10 -0.03 -0.04 2.12 1.98 1pgoA1 VAL 163 HG13 0.04 -0.03 -0.00 -0.04 0.97 0.94 1pgoA1 VAL 163 HG23 0.05 0.08 -0.14 -0.04 0.95 0.90 1pgoA1 GLY 164 H 0.03 0.13 0.10 -0.55 8.43 8.15 1pgoA1 GLY 164 HA2 0.02 0.10 0.27 -0.51 4.01 3.90 1pgoA1 GLY 164 HA3 0.02 0.01 0.30 -0.51 4.01 3.84 1pgoA1 THR 165 H 0.02 0.02 -0.34 -0.55 8.28 7.44 1pgoA1 THR 165 HA 0.02 0.19 0.78 -0.75 4.39 4.63 1pgoA1 THR 165 HB 0.02 0.04 0.16 -0.04 4.32 4.50 1pgoA1 THR 165 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1pgoA1 GLY 166 H 0.03 0.42 -0.35 -0.55 8.43 7.98 1pgoA1 GLY 166 HA2 0.04 0.04 0.18 -0.51 4.01 3.76 1pgoA1 GLY 166 HA3 0.03 0.03 0.34 -0.51 4.01 3.90 1pgoA1 GLU 167 H 0.03 -0.09 -0.36 -0.55 8.60 7.64 1pgoA1 GLU 167 HA 0.04 0.18 0.63 -0.75 4.29 4.39 1pgoA1 GLU 167 HB2 0.04 -0.13 -0.02 -0.04 2.09 1.93 1pgoA1 GLU 167 HB3 0.04 0.11 0.04 -0.04 1.99 2.14 1pgoA1 GLU 167 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.28 1pgoA1 GLU 167 HG3 0.03 0.08 -0.03 -0.04 2.34 2.38 1pgoA1 PRO 168 HA 0.05 0.34 0.68 -0.51 4.44 5.00 1pgoA1 PRO 168 HB2 0.09 -0.05 -0.01 -0.04 2.28 2.28 1pgoA1 PRO 168 HB3 0.07 0.31 0.14 -0.04 2.02 2.50 1pgoA1 PRO 168 HG2 0.09 -0.03 0.16 -0.04 2.03 2.21 1pgoA1 PRO 168 HG3 0.10 0.00 0.11 -0.04 2.03 2.20 1pgoA1 PRO 168 HD2 0.06 -0.04 0.27 -0.04 3.68 3.93 1pgoA1 PRO 168 HD3 0.06 0.25 0.19 -0.04 3.65 4.11 1pgoA1 CYS 169 H 0.05 0.76 0.09 -0.55 8.50 8.85 1pgoA1 CYS 169 HA 0.04 0.04 0.47 -0.75 4.58 4.37 1pgoA1 CYS 169 HB2 0.04 0.02 0.14 -0.04 2.97 3.13 1pgoA1 CYS 169 HB3 0.06 0.13 0.26 -0.04 2.97 3.38 1pgoA1 CYS 170 H 0.05 0.55 -0.47 -0.55 8.50 8.08 1pgoA1 CYS 170 HA 0.03 0.27 0.58 -0.75 4.58 4.70 1pgoA1 CYS 170 HB2 0.10 0.06 0.01 -0.04 2.97 3.09 1pgoA1 CYS 170 HB3 0.14 0.02 -0.23 -0.04 2.97 2.86 1pgoA1 ASP 171 H -0.08 0.35 0.19 -0.55 8.40 8.31 1pgoA1 ASP 171 HA 0.11 0.11 0.25 -0.75 4.63 4.34 1pgoA1 ASP 171 HB2 0.01 0.10 -0.08 -0.04 2.71 2.69 1pgoA1 ASP 171 HB3 -0.11 -0.00 -0.09 -0.04 2.70 2.45 1pgoA1 TRP 172 H -0.57 0.13 0.08 -0.55 7.97 7.06 1pgoA1 TRP 172 HA -0.99 0.07 0.43 -0.75 4.62 3.37 1pgoA1 TRP 172 HB2 -1.94 0.00 0.10 -0.04 3.23 1.35 1pgoA1 TRP 172 HB3 -0.66 0.02 0.08 -0.04 3.23 2.63 1pgoA1 TRP 172 HD1 -0.32 0.06 -0.22 -0.04 7.22 6.69 1pgoA1 TRP 172 HE1 -0.21 -0.08 -0.16 -0.04 10.20 9.71 1pgoA1 TRP 172 HE3 -1.10 0.02 -0.12 -0.04 7.59 6.35 1pgoA1 TRP 172 HZ2 -0.14 0.02 -0.62 -0.04 7.44 6.66 1pgoA1 TRP 172 HZ3 -0.09 0.01 -0.29 -0.04 7.13 6.73 1pgoA1 TRP 172 HH2 -0.11 0.02 -0.62 -0.04 7.19 6.44 1pgoA1 VAL 173 H -1.20 0.70 0.37 -0.55 8.24 7.57 1pgoA1 VAL 173 HA -0.48 0.10 0.64 -0.75 4.13 3.64 1pgoA1 VAL 173 HB -0.76 -0.09 -0.07 -0.04 2.12 1.15 1pgoA1 VAL 173 HG13 -0.45 -0.01 -0.26 -0.04 0.97 0.21 1pgoA1 VAL 173 HG23 -0.42 0.04 -0.10 -0.04 0.95 0.43 1pgoA1 GLY 174 H -1.49 0.28 0.29 -0.55 8.43 6.96 1pgoA1 GLY 174 HA2 -0.23 0.12 0.39 -0.51 4.01 3.78 1pgoA1 GLY 174 HA3 -0.55 0.07 0.45 -0.51 4.01 3.46 1pgoA1 ASP 175 H -0.27 0.17 0.18 -0.55 8.40 7.93 1pgoA1 ASP 175 HA 0.05 0.42 0.57 -0.75 4.63 4.92 1pgoA1 ASP 175 HB2 0.19 0.05 0.11 -0.04 2.71 3.02 1pgoA1 ASP 175 HB3 0.17 -0.00 0.08 -0.04 2.70 2.91 1pgoA1 ASP 176 H 0.08 0.27 0.21 -0.55 8.40 8.42 1pgoA1 ASP 176 HA 0.08 0.03 0.39 -0.75 4.63 4.37 1pgoA1 ASP 176 HB2 0.14 -0.10 0.21 -0.04 2.71 2.92 1pgoA1 ASP 176 HB3 0.13 0.12 0.16 -0.04 2.70 3.08 1pgoA1 GLY 177 H 0.17 0.17 0.14 -0.55 8.43 8.36 1pgoA1 GLY 177 HA2 0.10 0.00 0.30 -0.51 4.01 3.90 1pgoA1 GLY 177 HA3 0.22 0.07 0.37 -0.51 4.01 4.16 1pgoA1 ALA 178 H -0.95 0.72 -0.28 -0.55 8.40 7.34 1pgoA1 ALA 178 HA -1.59 -0.02 0.19 -0.75 4.34 2.17 1pgoA1 ALA 178 HB3 -1.42 0.04 -0.19 -0.04 1.41 -0.21 1pgoA1 GLY 179 H -0.56 0.22 -0.16 -0.55 8.43 7.39 1pgoA1 GLY 179 HA2 -0.34 0.05 0.37 -0.51 4.01 3.58 1pgoA1 GLY 179 HA3 -0.43 0.28 0.29 -0.51 4.01 3.63 1pgoA1 HIS 180 H -0.13 0.19 -0.24 -0.55 8.41 7.68 1pgoA1 HIS 180 HA 0.02 0.07 0.35 -0.75 4.63 4.31 1pgoA1 HIS 180 HB2 0.04 0.03 0.04 -0.04 3.26 3.33 1pgoA1 HIS 180 HB3 0.11 0.01 -0.12 -0.04 3.20 3.15 1pgoA1 HIS 180 HD2 0.05 -0.08 -0.09 -0.04 6.97 6.80 1pgoA1 HIS 180 HE1 0.06 0.06 0.08 -0.04 7.75 7.90 1pgoA1 PHE 181 H 0.11 0.53 -0.19 -0.55 8.34 8.24 1pgoA1 PHE 181 HA 0.04 -0.04 0.43 -0.75 4.62 4.30 1pgoA1 PHE 181 HB2 -0.02 -0.04 -0.05 -0.04 3.15 3.00 1pgoA1 PHE 181 HB3 -0.04 0.14 0.03 -0.04 3.06 3.14 1pgoA1 PHE 181 HD2 -0.77 -0.02 -0.18 -0.04 7.28 6.28 1pgoA1 PHE 181 HE2 -0.17 0.02 -0.10 -0.04 7.38 7.08 1pgoA1 PHE 181 HZ 0.04 0.06 -0.08 -0.04 7.32 7.30 1pgoA1 VAL 182 H 0.06 0.70 -0.10 -0.55 8.24 8.34 1pgoA1 VAL 182 HA 0.24 -0.01 0.36 -0.75 4.13 3.96 1pgoA1 VAL 182 HB -0.04 0.16 0.19 -0.04 2.12 2.39 1pgoA1 VAL 182 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 1pgoA1 VAL 182 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 1pgoA1 LYS 183 H 0.10 0.56 -0.19 -0.55 8.42 8.33 1pgoA1 LYS 183 HA 0.17 0.02 0.27 -0.75 4.32 4.03 1pgoA1 LYS 183 HB2 0.10 0.06 0.15 -0.04 1.87 2.14 1pgoA1 LYS 183 HB3 0.18 0.14 0.16 -0.04 1.79 2.22 1pgoA1 LYS 183 HG2 0.15 0.02 0.04 -0.04 1.46 1.62 1pgoA1 LYS 183 HG3 0.12 -0.07 -0.18 -0.04 1.46 1.29 1pgoA1 LYS 183 HD2 0.08 -0.00 -0.02 -0.04 1.69 1.71 1pgoA1 LYS 183 HD3 0.05 -0.02 -0.17 -0.04 1.68 1.50 1pgoA1 LYS 183 HE2 0.18 -0.12 -0.03 -0.04 2.99 2.98 1pgoA1 LYS 183 HE3 0.06 -0.04 -0.08 -0.04 2.99 2.88 1pgoA1 MET 184 H 0.06 0.50 -0.23 -0.55 8.47 8.26 1pgoA1 MET 184 HA -0.01 -0.05 0.26 -0.75 4.52 3.97 1pgoA1 MET 184 HB2 0.07 -0.05 0.09 -0.04 2.15 2.21 1pgoA1 MET 184 HB3 0.18 0.06 0.11 -0.04 2.03 2.34 1pgoA1 MET 184 HG2 -0.12 0.05 0.16 -0.04 2.63 2.68 1pgoA1 MET 184 HG3 -0.33 0.14 0.03 -0.04 2.56 2.35 1pgoA1 MET 184 HE3 -0.69 0.02 -0.04 -0.04 2.10 1.34 1pgoA1 VAL 185 H -0.06 0.60 -0.17 -0.55 8.24 8.05 1pgoA1 VAL 185 HA -0.16 -0.06 0.36 -0.75 4.13 3.51 1pgoA1 VAL 185 HB 0.18 0.14 0.14 -0.04 2.12 2.54 1pgoA1 VAL 185 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.89 1pgoA1 VAL 185 HG23 -0.15 0.07 0.01 -0.04 0.95 0.84 1pgoA1 HIS 186 H 0.05 0.71 -0.18 -0.55 8.41 8.45 1pgoA1 HIS 186 HA -1.04 -0.01 0.35 -0.75 4.63 3.17 1pgoA1 HIS 186 HB2 -0.69 0.04 0.04 -0.04 3.26 2.61 1pgoA1 HIS 186 HB3 -0.17 0.36 0.20 -0.04 3.20 3.55 1pgoA1 HIS 186 HD2 -0.12 0.06 -0.06 -0.04 6.97 6.81 1pgoA1 HIS 186 HE1 -0.16 -0.38 -0.00 -0.04 7.75 7.16 1pgoA1 ASN 187 H -0.20 0.45 -0.26 -0.55 8.53 7.98 1pgoA1 ASN 187 HA -0.39 0.00 0.37 -0.75 4.76 3.98 1pgoA1 ASN 187 HB2 -0.22 0.17 0.06 -0.04 2.88 2.85 1pgoA1 ASN 187 HB3 -0.25 -0.16 -0.04 -0.04 2.79 2.30 1pgoA1 ASN 187 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 1pgoA1 ASN 187 HD22 -0.11 -0.16 0.00 -0.04 7.74 7.43 1pgoA1 GLY 188 H -0.29 0.63 -0.07 -0.55 8.43 8.16 1pgoA1 GLY 188 HA2 -0.41 -0.06 0.45 -0.51 4.01 3.48 1pgoA1 GLY 188 HA3 -0.26 0.08 0.39 -0.51 4.01 3.72 1pgoA1 ILE 189 H -0.34 0.73 -0.13 -0.55 8.25 7.96 1pgoA1 ILE 189 HA -0.24 -0.06 0.22 -0.75 4.18 3.34 1pgoA1 ILE 189 HB -0.56 0.19 0.15 -0.04 1.89 1.63 1pgoA1 ILE 189 HG12 -0.41 -0.05 -0.03 -0.04 1.49 0.96 1pgoA1 ILE 189 HG13 -0.29 0.01 0.03 -0.04 1.21 0.92 1pgoA1 ILE 189 HG23 -0.57 -0.01 -0.11 -0.04 0.93 0.20 1pgoA1 ILE 189 HD13 -0.34 -0.01 -0.07 -0.04 0.88 0.41 1pgoA1 GLU 190 H -0.37 0.43 -0.28 -0.55 8.60 7.84 1pgoA1 GLU 190 HA -0.12 -0.01 0.32 -0.75 4.29 3.72 1pgoA1 GLU 190 HB2 -0.48 0.07 0.12 -0.04 2.09 1.76 1pgoA1 GLU 190 HB3 -0.15 0.14 0.25 -0.04 1.99 2.19 1pgoA1 GLU 190 HG2 -0.04 0.00 -0.14 -0.04 2.34 2.12 1pgoA1 GLU 190 HG3 -0.08 -0.03 -0.01 -0.04 2.34 2.18 1pgoA1 TYR 191 H 0.11 0.66 -0.03 -0.55 8.29 8.47 1pgoA1 TYR 191 HA -0.10 -0.01 0.31 -0.75 4.56 4.00 1pgoA1 TYR 191 HB2 -0.14 0.22 0.26 -0.04 3.06 3.36 1pgoA1 TYR 191 HB3 -0.10 -0.05 -0.02 -0.04 2.98 2.77 1pgoA1 TYR 191 HD2 -0.14 0.07 -0.01 -0.04 7.15 7.03 1pgoA1 TYR 191 HE2 -0.15 0.00 0.01 -0.04 6.85 6.67 1pgoA1 GLY 192 H 0.00 0.55 -0.19 -0.55 8.43 8.24 1pgoA1 GLY 192 HA2 0.03 -0.05 0.21 -0.51 4.01 3.69 1pgoA1 GLY 192 HA3 -0.01 0.04 0.25 -0.51 4.01 3.78 1pgoA1 ASP 193 H 0.00 0.59 -0.08 -0.55 8.40 8.37 1pgoA1 ASP 193 HA 0.08 -0.01 0.29 -0.75 4.63 4.24 1pgoA1 ASP 193 HB2 0.03 0.14 0.16 -0.04 2.71 3.00 1pgoA1 ASP 193 HB3 0.06 -0.05 -0.02 -0.04 2.70 2.65 1pgoA1 MET 194 H -0.01 0.53 -0.12 -0.55 8.47 8.32 1pgoA1 MET 194 HA -0.03 0.01 0.42 -0.75 4.52 4.17 1pgoA1 MET 194 HB2 -0.09 0.18 0.19 -0.04 2.15 2.40 1pgoA1 MET 194 HB3 -0.10 -0.03 0.05 -0.04 2.03 1.91 1pgoA1 MET 194 HG2 -0.08 -0.03 0.02 -0.04 2.63 2.49 1pgoA1 MET 194 HG3 -0.04 0.07 0.06 -0.04 2.56 2.60 1pgoA1 MET 194 HE3 -0.14 0.00 -0.02 -0.04 2.10 1.90 1pgoA1 GLN 195 H 0.00 0.53 -0.08 -0.55 8.47 8.38 1pgoA1 GLN 195 HA -0.01 0.05 0.30 -0.75 4.36 3.94 1pgoA1 GLN 195 HB2 -0.00 0.04 0.09 -0.04 2.15 2.25 1pgoA1 GLN 195 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1pgoA1 GLN 195 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1pgoA1 GLN 195 HG3 0.02 -0.10 -0.18 -0.04 2.39 2.10 1pgoA1 GLN 195 HE21 0.00 0.11 -0.03 -0.04 6.97 7.01 1pgoA1 GLN 195 HE22 -0.01 -0.11 -0.04 -0.04 7.69 7.48 1pgoA1 LEU 196 H 0.07 0.56 -0.12 -0.55 8.37 8.34 1pgoA1 LEU 196 HA 0.15 -0.06 0.43 -0.75 4.35 4.11 1pgoA1 LEU 196 HB2 0.12 0.19 0.14 -0.04 1.64 2.05 1pgoA1 LEU 196 HB3 0.22 -0.02 -0.02 -0.04 1.64 1.79 1pgoA1 LEU 196 HG 0.14 0.06 -0.02 -0.04 1.64 1.78 1pgoA1 LEU 196 HD13 0.10 0.01 -0.18 -0.04 0.93 0.82 1pgoA1 LEU 196 HD23 0.36 -0.02 -0.12 -0.04 0.89 1.07 1pgoA1 ILE 197 H 0.10 0.53 -0.18 -0.55 8.25 8.15 1pgoA1 ILE 197 HA 0.31 -0.02 0.31 -0.75 4.18 4.02 1pgoA1 ILE 197 HB 0.02 0.13 0.18 -0.04 1.89 2.18 1pgoA1 ILE 197 HG12 0.24 -0.06 -0.01 -0.04 1.49 1.61 1pgoA1 ILE 197 HG13 0.11 0.26 0.07 -0.04 1.21 1.61 1pgoA1 ILE 197 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1pgoA1 ILE 197 HD13 -0.00 -0.03 -0.19 -0.04 0.88 0.62 1pgoA1 CYS 198 H 0.05 0.58 -0.08 -0.55 8.50 8.49 1pgoA1 CYS 198 HA 0.12 -0.01 0.29 -0.75 4.58 4.23 1pgoA1 CYS 198 HB2 0.01 0.13 0.15 -0.04 2.97 3.23 1pgoA1 CYS 198 HB3 0.04 -0.01 -0.03 -0.04 2.97 2.93 1pgoA1 GLU 199 H -0.00 0.51 -0.20 -0.55 8.60 8.36 1pgoA1 GLU 199 HA -0.03 0.09 0.46 -0.75 4.29 4.06 1pgoA1 GLU 199 HB2 -0.45 0.14 0.20 -0.04 2.09 1.94 1pgoA1 GLU 199 HB3 -0.94 -0.05 0.03 -0.04 1.99 0.99 1pgoA1 GLU 199 HG2 -0.13 0.17 0.08 -0.04 2.34 2.41 1pgoA1 GLU 199 HG3 -0.09 0.22 0.07 -0.04 2.34 2.50 1pgoA1 ALA 200 H 0.15 0.51 -0.12 -0.55 8.40 8.39 1pgoA1 ALA 200 HA 0.26 -0.01 0.35 -0.75 4.34 4.19 1pgoA1 ALA 200 HB3 0.43 0.04 0.09 -0.04 1.41 1.93 1pgoA1 TYR 201 H 0.39 0.57 -0.12 -0.55 8.29 8.58 1pgoA1 TYR 201 HA 0.19 -0.04 0.32 -0.75 4.56 4.28 1pgoA1 TYR 201 HB2 0.18 -0.03 0.05 -0.04 3.06 3.22 1pgoA1 TYR 201 HB3 0.08 0.21 0.20 -0.04 2.98 3.44 1pgoA1 TYR 201 HD2 0.01 0.00 -0.02 -0.04 7.15 7.10 1pgoA1 TYR 201 HE2 -0.11 -0.00 -0.06 -0.04 6.85 6.64 1pgoA1 HIS 202 H 0.21 0.64 -0.11 -0.55 8.41 8.61 1pgoA1 HIS 202 HA -0.28 -0.01 0.34 -0.75 4.63 3.92 1pgoA1 HIS 202 HB2 -0.01 0.10 0.16 -0.04 3.26 3.47 1pgoA1 HIS 202 HB3 -0.05 0.10 0.10 -0.04 3.20 3.31 1pgoA1 HIS 202 HD2 -0.03 0.05 0.04 -0.04 6.97 6.99 1pgoA1 HIS 202 HE1 -0.05 0.02 0.02 -0.04 7.75 7.70 1pgoA1 LEU 203 H 0.07 0.52 -0.16 -0.55 8.37 8.25 1pgoA1 LEU 203 HA -0.04 0.04 0.46 -0.75 4.35 4.06 1pgoA1 LEU 203 HB2 0.13 0.10 0.15 -0.04 1.64 1.97 1pgoA1 LEU 203 HB3 0.21 -0.07 -0.00 -0.04 1.64 1.74 1pgoA1 LEU 203 HG 0.01 0.07 0.01 -0.04 1.64 1.69 1pgoA1 LEU 203 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.98 1pgoA1 LEU 203 HD23 0.15 -0.01 0.00 -0.04 0.89 0.99 1pgoA1 MET 204 H 0.05 0.57 -0.04 -0.55 8.47 8.50 1pgoA1 MET 204 HA 0.01 -0.02 0.45 -0.75 4.52 4.21 1pgoA1 MET 204 HB2 -0.04 -0.07 0.04 -0.04 2.15 2.03 1pgoA1 MET 204 HB3 0.02 -0.02 0.06 -0.04 2.03 2.05 1pgoA1 MET 204 HG2 0.06 0.21 0.17 -0.04 2.63 3.02 1pgoA1 MET 204 HG3 -0.02 -0.04 -0.04 -0.04 2.56 2.42 1pgoA1 MET 204 HE3 -0.31 -0.04 -0.04 -0.04 2.10 1.67 1pgoA1 LYS 205 H -0.14 0.64 -0.12 -0.55 8.42 8.25 1pgoA1 LYS 205 HA -0.15 0.08 0.40 -0.75 4.32 3.89 1pgoA1 LYS 205 HB2 -0.55 -0.01 0.07 -0.04 1.87 1.34 1pgoA1 LYS 205 HB3 -0.24 0.08 0.17 -0.04 1.79 1.76 1pgoA1 LYS 205 HG2 -0.11 0.03 -0.13 -0.04 1.46 1.21 1pgoA1 LYS 205 HG3 -0.19 0.01 0.02 -0.04 1.46 1.27 1pgoA1 LYS 205 HD2 -0.33 -0.07 -0.04 -0.04 1.69 1.21 1pgoA1 LYS 205 HD3 -0.80 -0.00 -0.06 -0.04 1.68 0.78 1pgoA1 LYS 205 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1pgoA1 LYS 205 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1pgoA1 ASP 206 H -0.08 0.62 0.04 -0.55 8.40 8.43 1pgoA1 ASP 206 HA -0.05 0.14 0.49 -0.75 4.63 4.46 1pgoA1 ASP 206 HB2 -0.18 0.05 0.13 -0.04 2.71 2.67 1pgoA1 ASP 206 HB3 -0.09 0.04 -0.03 -0.04 2.70 2.58 1pgoA1 VAL 207 H -0.08 0.43 0.10 -0.55 8.24 8.15 1pgoA1 VAL 207 HA -0.09 0.13 0.51 -0.75 4.13 3.93 1pgoA1 VAL 207 HB -0.12 0.08 0.13 -0.04 2.12 2.17 1pgoA1 VAL 207 HG13 -0.49 -0.02 -0.09 -0.04 0.97 0.32 1pgoA1 VAL 207 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.84 1pgoA1 LEU 208 H -0.09 0.31 0.00 -0.55 8.37 8.04 1pgoA1 LEU 208 HA -0.13 0.09 0.63 -0.75 4.35 4.19 1pgoA1 LEU 208 HB2 -0.04 0.01 0.19 -0.04 1.64 1.76 1pgoA1 LEU 208 HB3 -0.04 -0.05 0.00 -0.04 1.64 1.51 1pgoA1 LEU 208 HG -0.02 -0.08 0.03 -0.04 1.64 1.52 1pgoA1 LEU 208 HD13 -0.45 0.01 -0.16 -0.04 0.93 0.29 1pgoA1 LEU 208 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 1pgoA1 GLY 209 H -0.05 0.24 -0.44 -0.55 8.43 7.64 1pgoA1 GLY 209 HA2 -0.03 0.19 0.36 -0.51 4.01 4.03 1pgoA1 GLY 209 HA3 -0.01 -0.04 0.21 -0.51 4.01 3.67 1pgoA1 LEU 210 H -0.06 0.34 -0.21 -0.55 8.37 7.90 1pgoA1 LEU 210 HA -0.03 0.01 0.60 -0.75 4.35 4.18 1pgoA1 LEU 210 HB2 -0.07 0.11 -0.10 -0.04 1.64 1.55 1pgoA1 LEU 210 HB3 -0.08 -0.04 -0.11 -0.04 1.64 1.37 1pgoA1 LEU 210 HG -0.04 -0.10 -0.02 -0.04 1.64 1.44 1pgoA1 LEU 210 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.78 1pgoA1 LEU 210 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 1pgoA1 GLY 211 H -0.02 0.06 0.19 -0.55 8.43 8.11 1pgoA1 GLY 211 HA2 0.00 0.25 0.74 -0.51 4.01 4.50 1pgoA1 GLY 211 HA3 0.03 0.01 0.36 -0.51 4.01 3.90 1pgoA1 HIS 212 H 0.16 0.22 0.16 -0.55 8.41 8.41 1pgoA1 HIS 212 HA -0.03 0.05 0.17 -0.75 4.63 4.07 1pgoA1 HIS 212 HB2 -0.71 -0.03 0.18 -0.04 3.26 2.66 1pgoA1 HIS 212 HB3 -0.44 0.30 0.13 -0.04 3.20 3.15 1pgoA1 HIS 212 HD2 0.00 -0.01 0.04 -0.04 6.97 6.97 1pgoA1 HIS 212 HE1 0.05 0.07 0.02 -0.04 7.75 7.84 1pgoA1 LYS 213 H 0.03 0.03 -0.25 -0.55 8.42 7.67 1pgoA1 LYS 213 HA 0.04 0.15 0.37 -0.75 4.32 4.13 1pgoA1 LYS 213 HB2 0.13 -0.01 0.11 -0.04 1.87 2.06 1pgoA1 LYS 213 HB3 0.05 -0.04 0.07 -0.04 1.79 1.83 1pgoA1 LYS 213 HG2 0.05 0.00 -0.01 -0.04 1.46 1.46 1pgoA1 LYS 213 HG3 0.11 0.07 0.04 -0.04 1.46 1.65 1pgoA1 LYS 213 HD2 0.08 -0.04 0.03 -0.04 1.69 1.72 1pgoA1 LYS 213 HD3 0.04 0.00 -0.00 -0.04 1.68 1.69 1pgoA1 LYS 213 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1pgoA1 LYS 213 HE3 0.08 0.04 0.03 -0.04 2.99 3.09 1pgoA1 GLU 214 H -0.01 0.12 -0.11 -0.55 8.60 8.06 1pgoA1 GLU 214 HA -0.03 0.06 0.25 -0.75 4.29 3.82 1pgoA1 GLU 214 HB2 -0.04 0.07 0.07 -0.04 2.09 2.14 1pgoA1 GLU 214 HB3 -0.05 -0.02 -0.01 -0.04 1.99 1.88 1pgoA1 GLU 214 HG2 -0.01 0.04 0.04 -0.04 2.34 2.36 1pgoA1 GLU 214 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1pgoA1 MET 215 H -0.06 0.55 -0.24 -0.55 8.47 8.17 1pgoA1 MET 215 HA -0.12 -0.03 0.29 -0.75 4.52 3.90 1pgoA1 MET 215 HB2 -0.04 0.10 0.02 -0.04 2.15 2.19 1pgoA1 MET 215 HB3 0.14 -0.04 -0.04 -0.04 2.03 2.05 1pgoA1 MET 215 HG2 -0.07 -0.08 -0.13 -0.04 2.63 2.31 1pgoA1 MET 215 HG3 -0.12 0.17 -0.32 -0.04 2.56 2.26 1pgoA1 MET 215 HE3 -0.58 -0.01 -0.30 -0.04 2.10 1.17 1pgoA1 ALA 216 H -0.01 0.64 -0.23 -0.55 8.40 8.25 1pgoA1 ALA 216 HA 0.03 -0.04 0.35 -0.75 4.34 3.93 1pgoA1 ALA 216 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 1pgoA1 LYS 217 H -0.04 0.42 -0.20 -0.55 8.42 8.05 1pgoA1 LYS 217 HA -0.04 0.01 0.37 -0.75 4.32 3.91 1pgoA1 LYS 217 HB2 -0.03 0.05 0.12 -0.04 1.87 1.97 1pgoA1 LYS 217 HB3 -0.06 0.19 0.22 -0.04 1.79 2.10 1pgoA1 LYS 217 HG2 -0.04 -0.03 -0.09 -0.04 1.46 1.26 1pgoA1 LYS 217 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1pgoA1 LYS 217 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1pgoA1 LYS 217 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1pgoA1 LYS 217 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1pgoA1 LYS 217 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1pgoA1 ALA 218 H -0.20 0.61 -0.07 -0.55 8.40 8.20 1pgoA1 ALA 218 HA -0.38 -0.02 0.32 -0.75 4.34 3.50 1pgoA1 ALA 218 HB3 -0.61 0.03 0.07 -0.04 1.41 0.86 1pgoA1 PHE 219 H -0.27 0.61 -0.12 -0.55 8.34 8.00 1pgoA1 PHE 219 HA -0.53 -0.04 0.42 -0.75 4.62 3.72 1pgoA1 PHE 219 HB2 -0.21 0.16 0.15 -0.04 3.15 3.22 1pgoA1 PHE 219 HB3 -0.10 0.01 0.01 -0.04 3.06 2.94 1pgoA1 PHE 219 HD2 -0.06 0.09 -0.05 -0.04 7.28 7.23 1pgoA1 PHE 219 HE2 0.12 -0.03 -0.05 -0.04 7.38 7.37 1pgoA1 PHE 219 HZ 0.14 0.04 -0.03 -0.04 7.32 7.43 1pgoA1 GLU 220 H -0.02 0.62 -0.15 -0.55 8.60 8.51 1pgoA1 GLU 220 HA 0.05 -0.04 0.34 -0.75 4.29 3.89 1pgoA1 GLU 220 HB2 0.01 0.14 0.15 -0.04 2.09 2.34 1pgoA1 GLU 220 HB3 -0.02 0.17 0.19 -0.04 1.99 2.29 1pgoA1 GLU 220 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.23 1pgoA1 GLU 220 HG3 0.02 -0.05 0.02 -0.04 2.34 2.30 1pgoA1 GLU 221 H -0.09 0.58 -0.13 -0.55 8.60 8.41 1pgoA1 GLU 221 HA 0.05 0.04 0.48 -0.75 4.29 4.11 1pgoA1 GLU 221 HB2 -0.07 0.16 0.18 -0.04 2.09 2.32 1pgoA1 GLU 221 HB3 0.14 -0.08 -0.04 -0.04 1.99 1.98 1pgoA1 GLU 221 HG2 -0.03 0.10 -0.03 -0.04 2.34 2.34 1pgoA1 GLU 221 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.22 1pgoA1 TRP 222 H 0.09 0.57 -0.11 -0.55 7.97 7.98 1pgoA1 TRP 222 HA -0.06 -0.05 0.40 -0.75 4.62 4.15 1pgoA1 TRP 222 HB2 -0.02 0.24 0.20 -0.04 3.23 3.60 1pgoA1 TRP 222 HB3 -0.06 -0.13 0.03 -0.04 3.23 3.02 1pgoA1 TRP 222 HD1 -0.09 -0.09 -0.11 -0.04 7.22 6.89 1pgoA1 TRP 222 HE1 -0.12 -0.04 -0.08 -0.04 10.20 9.92 1pgoA1 TRP 222 HE3 -0.25 -0.01 -0.03 -0.04 7.59 7.26 1pgoA1 TRP 222 HZ2 -0.20 0.10 0.01 -0.04 7.44 7.31 1pgoA1 TRP 222 HZ3 -0.45 -0.02 -0.08 -0.04 7.13 6.55 1pgoA1 TRP 222 HH2 -0.25 -0.01 -0.11 -0.04 7.19 6.78 1pgoA1 ASN 223 H 0.19 0.51 -0.30 -0.55 8.53 8.38 1pgoA1 ASN 223 HA 0.12 -0.05 0.26 -0.75 4.76 4.34 1pgoA1 ASN 223 HB2 0.13 0.07 -0.04 -0.04 2.88 3.00 1pgoA1 ASN 223 HB3 0.08 0.16 -0.02 -0.04 2.79 2.97 1pgoA1 ASN 223 HD21 0.07 -0.02 0.03 -0.04 7.03 7.07 1pgoA1 ASN 223 HD22 0.06 0.07 -0.01 -0.04 7.74 7.82 1pgoA1 LYS 224 H 0.10 0.41 -0.53 -0.55 8.42 7.85 1pgoA1 LYS 224 HA 0.04 0.12 0.85 -0.75 4.32 4.58 1pgoA1 LYS 224 HB2 0.06 0.20 0.16 -0.04 1.87 2.24 1pgoA1 LYS 224 HB3 0.04 -0.08 0.08 -0.04 1.79 1.79 1pgoA1 LYS 224 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 1pgoA1 LYS 224 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 1pgoA1 LYS 224 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 1pgoA1 LYS 224 HD3 0.05 0.24 0.04 -0.04 1.68 1.96 1pgoA1 LYS 224 HE2 0.03 -0.04 0.00 -0.04 2.99 2.94 1pgoA1 LYS 224 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 1pgoA1 THR 225 H 0.04 0.34 -0.29 -0.55 8.28 7.82 1pgoA1 THR 225 HA -0.03 0.19 0.70 -0.75 4.39 4.50 1pgoA1 THR 225 HB -0.12 -0.08 0.19 -0.04 4.32 4.27 1pgoA1 THR 225 HG23 0.01 0.05 -0.01 -0.04 1.22 1.24 1pgoA1 GLU 226 H -0.19 0.15 0.14 -0.55 8.60 8.15 1pgoA1 GLU 226 HA -0.07 0.10 0.37 -0.75 4.29 3.93 1pgoA1 GLU 226 HB2 -0.86 -0.00 -0.00 -0.04 2.09 1.18 1pgoA1 GLU 226 HB3 -0.27 -0.01 0.05 -0.04 1.99 1.72 1pgoA1 GLU 226 HG2 -0.19 0.01 0.02 -0.04 2.34 2.13 1pgoA1 GLU 226 HG3 -0.07 0.04 0.06 -0.04 2.34 2.33 1pgoA1 LEU 227 H -0.21 0.08 -0.35 -0.55 8.37 7.34 1pgoA1 LEU 227 HA -0.13 0.03 0.29 -0.75 4.35 3.78 1pgoA1 LEU 227 HB2 -0.03 0.30 -0.02 -0.04 1.64 1.84 1pgoA1 LEU 227 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 1pgoA1 LEU 227 HG -0.40 -0.07 0.01 -0.04 1.64 1.14 1pgoA1 LEU 227 HD13 -0.40 0.02 0.02 -0.04 0.93 0.53 1pgoA1 LEU 227 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 1pgoA1 ASP 228 H 0.00 0.48 -0.59 -0.55 8.40 7.74 1pgoA1 ASP 228 HA 0.07 0.02 0.44 -0.75 4.63 4.41 1pgoA1 ASP 228 HB2 0.04 0.28 0.07 -0.04 2.71 3.06 1pgoA1 ASP 228 HB3 0.05 -0.18 0.16 -0.04 2.70 2.69 1pgoA1 SER 229 H 0.09 0.23 0.36 -0.55 8.46 8.60 1pgoA1 SER 229 HA 0.14 0.17 0.90 -0.75 4.49 4.94 1pgoA1 SER 229 HB2 0.13 -0.08 0.09 -0.04 3.95 4.05 1pgoA1 SER 229 HB3 0.10 0.08 -0.04 -0.04 3.93 4.04 1pgoA1 PHE 230 H 0.27 0.63 0.25 -0.55 8.34 8.94 1pgoA1 PHE 230 HA 0.04 0.07 0.39 -0.75 4.62 4.36 1pgoA1 PHE 230 HB2 0.06 0.06 0.14 -0.04 3.15 3.36 1pgoA1 PHE 230 HB3 0.05 0.18 0.25 -0.04 3.06 3.50 1pgoA1 PHE 230 HD2 0.03 0.12 0.09 -0.04 7.28 7.48 1pgoA1 PHE 230 HE2 0.01 -0.03 -0.00 -0.04 7.38 7.31 1pgoA1 PHE 230 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.25 1pgoA1 LEU 231 H 0.07 0.20 -0.02 -0.55 8.37 8.08 1pgoA1 LEU 231 HA -0.35 0.04 0.32 -0.75 4.35 3.61 1pgoA1 LEU 231 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 1pgoA1 LEU 231 HB3 -0.05 0.03 -0.09 -0.04 1.64 1.49 1pgoA1 LEU 231 HG 0.06 0.13 0.02 -0.04 1.64 1.81 1pgoA1 LEU 231 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1pgoA1 LEU 231 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.69 1pgoA1 ILE 232 H 0.03 0.14 -0.18 -0.55 8.25 7.69 1pgoA1 ILE 232 HA 0.04 0.03 0.44 -0.75 4.18 3.93 1pgoA1 ILE 232 HB 0.12 0.05 0.10 -0.04 1.89 2.11 1pgoA1 ILE 232 HG12 0.33 0.04 -0.06 -0.04 1.49 1.76 1pgoA1 ILE 232 HG13 0.48 -0.03 0.02 -0.04 1.21 1.64 1pgoA1 ILE 232 HG23 0.26 0.00 -0.22 -0.04 0.93 0.93 1pgoA1 ILE 232 HD13 0.15 0.00 -0.03 -0.04 0.88 0.95 1pgoA1 GLU 233 H -0.01 0.47 -0.18 -0.55 8.60 8.33 1pgoA1 GLU 233 HA -0.00 0.02 0.36 -0.75 4.29 3.91 1pgoA1 GLU 233 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 1pgoA1 GLU 233 HB3 -0.03 0.16 0.26 -0.04 1.99 2.33 1pgoA1 GLU 233 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.17 1pgoA1 GLU 233 HG3 0.03 -0.02 0.03 -0.04 2.34 2.35 1pgoA1 ILE 234 H -0.34 0.60 0.04 -0.55 8.25 7.99 1pgoA1 ILE 234 HA -0.16 0.03 0.34 -0.75 4.18 3.63 1pgoA1 ILE 234 HB -0.26 -0.05 0.06 -0.04 1.89 1.60 1pgoA1 ILE 234 HG12 -0.52 0.07 0.11 -0.04 1.49 1.11 1pgoA1 ILE 234 HG13 -0.30 0.05 -0.09 -0.04 1.21 0.83 1pgoA1 ILE 234 HG23 -0.70 0.06 0.04 -0.04 0.93 0.29 1pgoA1 ILE 234 HD13 -0.33 -0.03 -0.03 -0.04 0.88 0.45 1pgoA1 THR 235 H -0.26 0.54 -0.20 -0.55 8.28 7.81 1pgoA1 THR 235 HA -0.32 -0.04 0.41 -0.75 4.39 3.68 1pgoA1 THR 235 HB -0.50 0.16 0.19 -0.04 4.32 4.13 1pgoA1 THR 235 HG23 -1.01 -0.02 -0.06 -0.04 1.22 0.09 1pgoA1 ALA 236 H -0.18 0.55 -0.16 -0.55 8.40 8.06 1pgoA1 ALA 236 HA -0.12 -0.04 0.38 -0.75 4.34 3.81 1pgoA1 ALA 236 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1pgoA1 SER 237 H -0.08 0.41 -0.13 -0.55 8.46 8.11 1pgoA1 SER 237 HA 0.01 0.01 0.43 -0.75 4.49 4.19 1pgoA1 SER 237 HB2 -0.07 0.17 0.23 -0.04 3.95 4.24 1pgoA1 SER 237 HB3 0.01 -0.06 0.04 -0.04 3.93 3.88 1pgoA1 ILE 238 H -0.13 0.63 -0.02 -0.55 8.25 8.18 1pgoA1 ILE 238 HA -0.07 -0.04 0.32 -0.75 4.18 3.63 1pgoA1 ILE 238 HB -0.21 0.13 0.18 -0.04 1.89 1.95 1pgoA1 ILE 238 HG12 -0.19 -0.06 0.02 -0.04 1.49 1.22 1pgoA1 ILE 238 HG13 -0.16 0.05 0.05 -0.04 1.21 1.11 1pgoA1 ILE 238 HG23 -0.18 -0.02 -0.10 -0.04 0.93 0.59 1pgoA1 ILE 238 HD13 -0.20 -0.03 -0.11 -0.04 0.88 0.51 1pgoA1 LEU 239 H -0.12 0.54 -0.14 -0.55 8.37 8.10 1pgoA1 LEU 239 HA -0.02 -0.05 0.46 -0.75 4.35 3.99 1pgoA1 LEU 239 HB2 -0.10 0.15 0.15 -0.04 1.64 1.80 1pgoA1 LEU 239 HB3 -0.03 0.05 0.03 -0.04 1.64 1.66 1pgoA1 LEU 239 HG 0.01 -0.07 0.02 -0.04 1.64 1.56 1pgoA1 LEU 239 HD13 -0.37 0.06 -0.04 -0.04 0.93 0.53 1pgoA1 LEU 239 HD23 -0.06 -0.04 -0.23 -0.04 0.89 0.52 1pgoA1 LYS 240 H 0.03 0.42 -0.22 -0.55 8.42 8.09 1pgoA1 LYS 240 HA 0.12 0.01 0.53 -0.75 4.32 4.22 1pgoA1 LYS 240 HB2 0.06 0.16 0.16 -0.04 1.87 2.21 1pgoA1 LYS 240 HB3 0.07 -0.08 -0.05 -0.04 1.79 1.70 1pgoA1 LYS 240 HG2 0.06 -0.07 0.04 -0.04 1.46 1.45 1pgoA1 LYS 240 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 1pgoA1 LYS 240 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1pgoA1 LYS 240 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1pgoA1 LYS 240 HE2 0.01 0.08 -0.19 -0.04 2.99 2.85 1pgoA1 LYS 240 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1pgoA1 PHE 241 H 0.23 0.31 -0.16 -0.55 8.34 8.16 1pgoA1 PHE 241 HA 0.02 -0.02 0.39 -0.75 4.62 4.26 1pgoA1 PHE 241 HB2 -0.01 0.08 0.08 -0.04 3.15 3.26 1pgoA1 PHE 241 HB3 -0.00 -0.03 0.09 -0.04 3.06 3.08 1pgoA1 PHE 241 HD2 -0.01 -0.07 -0.18 -0.04 7.28 6.97 1pgoA1 PHE 241 HE2 -0.01 -0.06 -0.06 -0.04 7.38 7.21 1pgoA1 PHE 241 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1pgoA1 GLN 242 H -0.60 0.20 0.22 -0.55 8.47 7.74 1pgoA1 GLN 242 HA -0.10 0.08 0.70 -0.75 4.36 4.29 1pgoA1 GLN 242 HB2 -0.24 -0.06 0.01 -0.04 2.15 1.82 1pgoA1 GLN 242 HB3 -0.20 0.10 -0.22 -0.04 2.02 1.67 1pgoA1 GLN 242 HG2 -0.28 0.00 -0.26 -0.04 2.40 1.82 1pgoA1 GLN 242 HG3 -0.13 0.05 -0.01 -0.04 2.39 2.25 1pgoA1 GLN 242 HE21 -0.10 -0.05 0.03 -0.04 6.97 6.80 1pgoA1 GLN 242 HE22 -0.14 -0.05 0.01 -0.04 7.69 7.47 1pgoA1 ASP 243 H -0.06 0.78 0.11 -0.55 8.40 8.68 1pgoA1 ASP 243 HA 0.02 0.08 0.56 -0.75 4.63 4.53 1pgoA1 ASP 243 HB2 0.05 0.05 -0.00 -0.04 2.71 2.77 1pgoA1 ASP 243 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 1pgoA1 ALA 244 H -0.00 0.13 0.13 -0.55 8.40 8.11 1pgoA1 ALA 244 HA -0.05 0.11 0.41 -0.75 4.34 4.06 1pgoA1 ALA 244 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1pgoA1 ASP 245 H -0.03 0.04 -0.22 -0.55 8.40 7.65 1pgoA1 ASP 245 HA -0.03 0.12 0.34 -0.75 4.63 4.30 1pgoA1 ASP 245 HB2 -0.02 0.05 0.15 -0.04 2.71 2.85 1pgoA1 ASP 245 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.71 1pgoA1 GLY 246 H -0.07 0.57 -0.69 -0.55 8.43 7.68 1pgoA1 GLY 246 HA2 -0.10 0.04 0.29 -0.51 4.01 3.73 1pgoA1 GLY 246 HA3 -0.07 0.07 0.42 -0.51 4.01 3.92 1pgoA1 LYS 247 H -0.07 0.06 -0.49 -0.55 8.42 7.36 1pgoA1 LYS 247 HA -0.18 0.18 0.77 -0.75 4.32 4.34 1pgoA1 LYS 247 HB2 -0.04 0.10 -0.06 -0.04 1.87 1.83 1pgoA1 LYS 247 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.79 1pgoA1 LYS 247 HG2 -0.04 0.09 -0.03 -0.04 1.46 1.43 1pgoA1 LYS 247 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1pgoA1 LYS 247 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1pgoA1 LYS 247 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 1pgoA1 LYS 247 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1pgoA1 LYS 247 HE3 -0.03 0.06 -0.00 -0.04 2.99 2.98 1pgoA1 HIS 248 H -0.16 0.09 0.16 -0.55 8.41 7.95 1pgoA1 HIS 248 HA -0.02 0.27 0.56 -0.75 4.63 4.69 1pgoA1 HIS 248 HB2 -0.15 -0.07 0.16 -0.04 3.26 3.15 1pgoA1 HIS 248 HB3 -0.15 -0.02 0.03 -0.04 3.20 3.01 1pgoA1 HIS 248 HD2 0.02 0.25 -0.28 -0.04 6.97 6.92 1pgoA1 HIS 248 HE1 0.05 -0.12 0.05 -0.04 7.75 7.70 1pgoA1 LEU 249 H 0.18 0.50 0.19 -0.55 8.37 8.69 1pgoA1 LEU 249 HA 0.06 0.07 0.36 -0.75 4.35 4.08 1pgoA1 LEU 249 HB2 0.29 -0.03 -0.09 -0.04 1.64 1.77 1pgoA1 LEU 249 HB3 0.20 0.07 0.02 -0.04 1.64 1.89 1pgoA1 LEU 249 HG 0.01 0.01 -0.21 -0.04 1.64 1.40 1pgoA1 LEU 249 HD13 0.06 -0.02 0.00 -0.04 0.93 0.93 1pgoA1 LEU 249 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1pgoA1 LEU 250 H 0.02 0.21 -0.03 -0.55 8.37 8.02 1pgoA1 LEU 250 HA -0.05 -0.01 0.17 -0.75 4.35 3.71 1pgoA1 LEU 250 HB2 -0.07 0.08 0.05 -0.04 1.64 1.66 1pgoA1 LEU 250 HB3 -0.10 0.04 0.09 -0.04 1.64 1.64 1pgoA1 LEU 250 HG -0.01 0.04 -0.23 -0.04 1.64 1.40 1pgoA1 LEU 250 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.69 1pgoA1 LEU 250 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.55 1pgoA1 PRO 251 HA 0.01 0.08 0.39 -0.51 4.44 4.41 1pgoA1 PRO 251 HB2 -0.04 0.07 -0.05 -0.04 2.28 2.22 1pgoA1 PRO 251 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1pgoA1 PRO 251 HG2 -0.37 -0.01 0.03 -0.04 2.03 1.64 1pgoA1 PRO 251 HG3 -0.26 0.02 0.03 -0.04 2.03 1.78 1pgoA1 PRO 251 HD2 -0.10 0.29 -0.36 -0.04 3.68 3.48 1pgoA1 PRO 251 HD3 -0.32 0.01 0.02 -0.04 3.65 3.33 1pgoA1 LYS 252 H -0.01 0.49 -0.45 -0.55 8.42 7.89 1pgoA1 LYS 252 HA -0.00 0.08 0.65 -0.75 4.32 4.28 1pgoA1 LYS 252 HB2 0.00 0.26 0.11 -0.04 1.87 2.20 1pgoA1 LYS 252 HB3 -0.00 -0.11 0.00 -0.04 1.79 1.64 1pgoA1 LYS 252 HG2 0.00 -0.10 0.00 -0.04 1.46 1.33 1pgoA1 LYS 252 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1pgoA1 LYS 252 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.52 1pgoA1 LYS 252 HD3 0.00 0.19 0.03 -0.04 1.68 1.87 1pgoA1 LYS 252 HE2 0.00 0.06 -0.28 -0.04 2.99 2.73 1pgoA1 LYS 252 HE3 0.02 -0.09 -0.07 -0.04 2.99 2.81 1pgoA1 ILE 253 H -0.02 0.55 -0.03 -0.55 8.25 8.20 1pgoA1 ILE 253 HA -0.02 -0.01 0.63 -0.75 4.18 4.02 1pgoA1 ILE 253 HB -0.04 0.11 0.10 -0.04 1.89 2.02 1pgoA1 ILE 253 HG12 -0.04 -0.05 -0.04 -0.04 1.49 1.32 1pgoA1 ILE 253 HG13 -0.03 0.09 -0.04 -0.04 1.21 1.19 1pgoA1 ILE 253 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 1pgoA1 ILE 253 HD13 -0.07 -0.04 -0.07 -0.04 0.88 0.66 1pgoA1 ARG 254 H -0.02 0.07 0.19 -0.55 8.46 8.14 1pgoA1 ARG 254 HA -0.02 0.08 0.53 -0.75 4.34 4.18 1pgoA1 ARG 254 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 1pgoA1 ARG 254 HB3 -0.02 -0.04 0.18 -0.04 1.80 1.88 1pgoA1 ARG 254 HG2 -0.02 -0.07 -0.15 -0.04 1.67 1.40 1pgoA1 ARG 254 HG3 -0.01 0.03 0.02 -0.04 1.67 1.66 1pgoA1 ARG 254 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1pgoA1 ARG 254 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.16 1pgoA1 ASP 255 H -0.02 0.18 0.13 -0.55 8.40 8.15 1pgoA1 ASP 255 HA -0.04 0.12 0.50 -0.75 4.63 4.46 1pgoA1 ASP 255 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.79 1pgoA1 ASP 255 HB3 -0.02 0.08 0.08 -0.04 2.70 2.80 1pgoA1 SER 256 H -0.03 0.35 -0.35 -0.55 8.46 7.88 1pgoA1 SER 256 HA -0.03 0.22 0.58 -0.75 4.49 4.51 1pgoA1 SER 256 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 1pgoA1 SER 256 HB3 -0.02 -0.01 -0.08 -0.04 3.93 3.78 1pgoA1 ALA 257 H -0.04 0.20 -0.00 -0.55 8.40 8.01 1pgoA1 ALA 257 HA -0.08 0.06 0.65 -0.75 4.34 4.21 1pgoA1 ALA 257 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 1pgoA1 GLY 258 H -0.08 0.10 0.15 -0.55 8.43 8.06 1pgoA1 GLY 258 HA2 -0.05 0.17 0.66 -0.51 4.01 4.29 1pgoA1 GLY 258 HA3 -0.06 -0.01 0.33 -0.51 4.01 3.77 1pgoA1 GLN 259 H -0.04 0.31 0.10 -0.55 8.47 8.29 1pgoA1 GLN 259 HA -0.04 0.04 0.46 -0.75 4.36 4.06 1pgoA1 GLN 259 HB2 0.12 -0.26 0.08 -0.04 2.15 2.04 1pgoA1 GLN 259 HB3 -0.04 0.25 0.01 -0.04 2.02 2.21 1pgoA1 GLN 259 HG2 -0.02 0.09 -0.12 -0.04 2.40 2.31 1pgoA1 GLN 259 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 1pgoA1 GLN 259 HE21 0.04 0.07 -0.03 -0.04 6.97 7.01 1pgoA1 GLN 259 HE22 0.01 0.12 -0.15 -0.04 7.69 7.62 1pgoA1 LYS 260 H -0.02 0.16 0.10 -0.55 8.42 8.10 1pgoA1 LYS 260 HA -0.05 0.27 0.82 -0.75 4.32 4.60 1pgoA1 LYS 260 HB2 -0.06 -0.06 0.13 -0.04 1.87 1.83 1pgoA1 LYS 260 HB3 -0.06 0.04 0.24 -0.04 1.79 1.96 1pgoA1 LYS 260 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.40 1pgoA1 LYS 260 HG3 -0.02 0.02 0.06 -0.04 1.46 1.47 1pgoA1 LYS 260 HD2 -0.02 0.03 0.08 -0.04 1.69 1.74 1pgoA1 LYS 260 HD3 -0.03 -0.00 -0.15 -0.04 1.68 1.46 1pgoA1 LYS 260 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1pgoA1 LYS 260 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 1pgoA1 GLY 261 H -0.16 0.03 -0.31 -0.55 8.43 7.44 1pgoA1 GLY 261 HA2 -0.38 0.07 0.26 -0.51 4.01 3.45 1pgoA1 GLY 261 HA3 -0.50 0.29 0.53 -0.51 4.01 3.82 1pgoA1 THR 262 H -0.61 0.19 -0.20 -0.55 8.28 7.11 1pgoA1 THR 262 HA -1.44 0.10 0.31 -0.75 4.39 2.60 1pgoA1 THR 262 HB -0.32 0.04 -0.07 -0.04 4.32 3.93 1pgoA1 THR 262 HG23 -0.05 0.03 0.01 -0.04 1.22 1.16 1pgoA1 GLY 263 H -0.73 0.05 -0.21 -0.55 8.43 6.98 1pgoA1 GLY 263 HA2 -0.73 0.07 0.26 -0.51 4.01 3.09 1pgoA1 GLY 263 HA3 -1.63 0.10 0.24 -0.51 4.01 2.21 1pgoA1 LYS 264 H -0.49 0.04 -0.30 -0.55 8.42 7.12 1pgoA1 LYS 264 HA -0.20 0.05 0.31 -0.75 4.32 3.73 1pgoA1 LYS 264 HB2 -0.24 -0.10 0.10 -0.04 1.87 1.59 1pgoA1 LYS 264 HB3 -0.48 0.26 0.18 -0.04 1.79 1.71 1pgoA1 LYS 264 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.37 1pgoA1 LYS 264 HG3 -0.05 0.03 0.02 -0.04 1.46 1.41 1pgoA1 LYS 264 HD2 0.19 -0.01 -0.06 -0.04 1.69 1.77 1pgoA1 LYS 264 HD3 0.10 0.04 -0.03 -0.04 1.68 1.75 1pgoA1 LYS 264 HE2 -0.21 -0.06 0.07 -0.04 2.99 2.75 1pgoA1 LYS 264 HE3 0.16 0.00 -0.00 -0.04 2.99 3.11 1pgoA1 TRP 265 H -0.61 0.35 -0.22 -0.55 7.97 6.94 1pgoA1 TRP 265 HA -0.03 0.01 0.20 -0.75 4.62 4.05 1pgoA1 TRP 265 HB2 -0.08 0.16 0.13 -0.04 3.23 3.40 1pgoA1 TRP 265 HB3 0.02 -0.06 0.03 -0.04 3.23 3.17 1pgoA1 TRP 265 HD1 -0.03 -0.01 -0.08 -0.04 7.22 7.06 1pgoA1 TRP 265 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.13 1pgoA1 TRP 265 HE3 -0.03 0.03 -0.02 -0.04 7.59 7.52 1pgoA1 TRP 265 HZ2 -0.02 0.04 -0.03 -0.04 7.44 7.38 1pgoA1 TRP 265 HZ3 -0.04 0.09 -0.19 -0.04 7.13 6.95 1pgoA1 TRP 265 HH2 -0.03 0.06 -0.02 -0.04 7.19 7.15 1pgoA1 THR 266 H -0.10 0.38 -0.19 -0.55 8.28 7.81 1pgoA1 THR 266 HA -0.07 0.02 0.34 -0.75 4.39 3.92 1pgoA1 THR 266 HB -0.19 0.11 0.22 -0.04 4.32 4.43 1pgoA1 THR 266 HG23 -0.12 -0.02 0.00 -0.04 1.22 1.05 1pgoA1 ALA 267 H -0.11 0.42 -0.08 -0.55 8.40 8.08 1pgoA1 ALA 267 HA -0.05 0.01 0.22 -0.75 4.34 3.76 1pgoA1 ALA 267 HB3 -0.15 0.02 0.04 -0.04 1.41 1.28 1pgoA1 ILE 268 H 0.03 0.49 -0.09 -0.55 8.25 8.13 1pgoA1 ILE 268 HA 0.02 0.03 0.37 -0.75 4.18 3.85 1pgoA1 ILE 268 HB 0.16 0.02 0.12 -0.04 1.89 2.15 1pgoA1 ILE 268 HG12 0.05 0.01 0.01 -0.04 1.49 1.52 1pgoA1 ILE 268 HG13 0.03 0.04 0.01 -0.04 1.21 1.26 1pgoA1 ILE 268 HG23 0.06 -0.00 -0.05 -0.04 0.93 0.90 1pgoA1 ILE 268 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.87 1pgoA1 SER 269 H 0.13 0.69 -0.11 -0.55 8.46 8.62 1pgoA1 SER 269 HA 0.20 -0.03 0.25 -0.75 4.49 4.15 1pgoA1 SER 269 HB2 0.19 0.13 0.17 -0.04 3.95 4.40 1pgoA1 SER 269 HB3 0.53 -0.05 0.02 -0.04 3.93 4.39 1pgoA1 ALA 270 H 0.09 0.51 -0.08 -0.55 8.40 8.37 1pgoA1 ALA 270 HA 0.15 -0.01 0.38 -0.75 4.34 4.11 1pgoA1 ALA 270 HB3 0.04 0.07 0.16 -0.04 1.41 1.64 1pgoA1 LEU 271 H 0.02 0.45 -0.16 -0.55 8.37 8.13 1pgoA1 LEU 271 HA 0.02 0.01 0.38 -0.75 4.35 4.00 1pgoA1 LEU 271 HB2 0.01 0.13 0.24 -0.04 1.64 1.97 1pgoA1 LEU 271 HB3 -0.00 0.01 0.05 -0.04 1.64 1.65 1pgoA1 LEU 271 HG 0.03 -0.01 -0.00 -0.04 1.64 1.62 1pgoA1 LEU 271 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1pgoA1 LEU 271 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 1pgoA1 GLU 272 H -0.08 0.56 0.03 -0.55 8.60 8.55 1pgoA1 GLU 272 HA -0.17 0.00 0.34 -0.75 4.29 3.71 1pgoA1 GLU 272 HB2 -0.61 0.08 0.16 -0.04 2.09 1.68 1pgoA1 GLU 272 HB3 -0.67 -0.03 0.01 -0.04 1.99 1.27 1pgoA1 GLU 272 HG2 -0.12 -0.02 0.03 -0.04 2.34 2.19 1pgoA1 GLU 272 HG3 -0.08 0.15 0.02 -0.04 2.34 2.38 1pgoA1 TYR 273 H -0.14 0.54 -0.14 -0.55 8.29 8.00 1pgoA1 TYR 273 HA -0.01 0.16 0.71 -0.75 4.56 4.67 1pgoA1 TYR 273 HB2 0.05 -0.01 0.04 -0.04 3.06 3.10 1pgoA1 TYR 273 HB3 -0.04 -0.02 0.10 -0.04 2.98 2.99 1pgoA1 TYR 273 HD2 0.05 0.05 -0.03 -0.04 7.15 7.18 1pgoA1 TYR 273 HE2 0.21 -0.05 -0.03 -0.04 6.85 6.93 1pgoA1 GLY 274 H 0.02 0.38 -0.33 -0.55 8.43 7.96 1pgoA1 GLY 274 HA2 0.04 0.00 0.25 -0.51 4.01 3.80 1pgoA1 GLY 274 HA3 0.05 0.01 0.31 -0.51 4.01 3.87 1pgoA1 VAL 275 H 0.08 0.53 0.08 -0.55 8.24 8.37 1pgoA1 VAL 275 HA 0.09 0.25 0.75 -0.75 4.13 4.47 1pgoA1 VAL 275 HB 0.09 -0.16 0.08 -0.04 2.12 2.08 1pgoA1 VAL 275 HG13 0.07 -0.02 -0.21 -0.04 0.97 0.77 1pgoA1 VAL 275 HG23 0.11 0.03 -0.18 -0.04 0.95 0.88 1pgoA1 PRO 276 HA 0.06 0.10 0.33 -0.51 4.44 4.42 1pgoA1 PRO 276 HB2 0.22 -0.06 0.18 -0.04 2.28 2.58 1pgoA1 PRO 276 HB3 0.17 0.10 0.05 -0.04 2.02 2.30 1pgoA1 PRO 276 HG2 0.20 -0.05 0.08 -0.04 2.03 2.21 1pgoA1 PRO 276 HG3 0.35 0.10 0.08 -0.04 2.03 2.51 1pgoA1 PRO 276 HD2 0.13 0.11 0.20 -0.04 3.68 4.08 1pgoA1 PRO 276 HD3 0.13 0.27 0.15 -0.04 3.65 4.16 1pgoA1 VAL 277 H -0.00 0.61 0.01 -0.55 8.24 8.31 1pgoA1 VAL 277 HA -0.14 0.04 0.50 -0.75 4.13 3.78 1pgoA1 VAL 277 HB -0.03 0.03 0.17 -0.04 2.12 2.25 1pgoA1 VAL 277 HG13 -0.07 -0.07 -0.08 -0.04 0.97 0.71 1pgoA1 VAL 277 HG23 0.00 0.07 -0.11 -0.04 0.95 0.87 1pgoA1 THR 278 H -0.17 0.51 0.09 -0.55 8.28 8.17 1pgoA1 THR 278 HA 0.00 0.12 0.24 -0.75 4.39 4.01 1pgoA1 THR 278 HB 0.06 -0.00 0.00 -0.04 4.32 4.34 1pgoA1 THR 278 HG23 0.05 0.10 -0.09 -0.04 1.22 1.24 1pgoA1 LEU 279 H -0.08 0.14 -0.08 -0.55 8.37 7.80 1pgoA1 LEU 279 HA 0.05 0.13 0.33 -0.75 4.35 4.10 1pgoA1 LEU 279 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 1pgoA1 LEU 279 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 1pgoA1 LEU 279 HG 0.09 -0.06 0.08 -0.04 1.64 1.70 1pgoA1 LEU 279 HD13 0.14 0.03 0.01 -0.04 0.93 1.06 1pgoA1 LEU 279 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 1pgoA1 ILE 280 H -0.06 0.12 -0.21 -0.55 8.25 7.56 1pgoA1 ILE 280 HA -0.04 0.05 0.33 -0.75 4.18 3.77 1pgoA1 ILE 280 HB -0.09 0.10 0.01 -0.04 1.89 1.87 1pgoA1 ILE 280 HG12 -0.10 0.12 -0.19 -0.04 1.49 1.28 1pgoA1 ILE 280 HG13 -0.09 -0.09 -0.05 -0.04 1.21 0.94 1pgoA1 ILE 280 HG23 -0.16 0.01 -0.02 -0.04 0.93 0.72 1pgoA1 ILE 280 HD13 -0.15 -0.00 -0.12 -0.04 0.88 0.57 1pgoA1 GLY 281 H -0.06 0.30 -0.38 -0.55 8.43 7.74 1pgoA1 GLY 281 HA2 -0.24 -0.01 0.39 -0.51 4.01 3.64 1pgoA1 GLY 281 HA3 -0.09 0.14 0.29 -0.51 4.01 3.84 1pgoA1 GLU 282 H 0.04 0.58 -0.10 -0.55 8.60 8.57 1pgoA1 GLU 282 HA 0.22 0.04 0.27 -0.75 4.29 4.06 1pgoA1 GLU 282 HB2 0.08 0.09 0.06 -0.04 2.09 2.28 1pgoA1 GLU 282 HB3 0.10 -0.12 -0.13 -0.04 1.99 1.80 1pgoA1 GLU 282 HG2 0.10 0.16 0.05 -0.04 2.34 2.62 1pgoA1 GLU 282 HG3 0.10 0.03 -0.10 -0.04 2.34 2.34 1pgoA1 ALA 283 H 0.03 0.49 -0.29 -0.55 8.40 8.08 1pgoA1 ALA 283 HA 0.05 0.01 0.40 -0.75 4.34 4.04 1pgoA1 ALA 283 HB3 0.05 0.02 -0.04 -0.04 1.41 1.40 1pgoA1 VAL 284 H -0.02 0.67 -0.03 -0.55 8.24 8.31 1pgoA1 VAL 284 HA 0.15 -0.05 0.34 -0.75 4.13 3.81 1pgoA1 VAL 284 HB -0.29 0.17 0.18 -0.04 2.12 2.15 1pgoA1 VAL 284 HG13 -0.10 -0.03 -0.12 -0.04 0.97 0.68 1pgoA1 VAL 284 HG23 -0.14 0.02 -0.10 -0.04 0.95 0.68 1pgoA1 PHE 285 H -0.09 0.63 -0.04 -0.55 8.34 8.29 1pgoA1 PHE 285 HA 0.01 -0.03 0.39 -0.75 4.62 4.23 1pgoA1 PHE 285 HB2 0.02 0.08 0.09 -0.04 3.15 3.30 1pgoA1 PHE 285 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.01 1pgoA1 PHE 285 HD2 0.02 -0.04 -0.08 -0.04 7.28 7.14 1pgoA1 PHE 285 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.30 1pgoA1 PHE 285 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 1pgoA1 ALA 286 H 0.12 0.53 -0.29 -0.55 8.40 8.22 1pgoA1 ALA 286 HA 0.06 0.00 0.40 -0.75 4.34 4.05 1pgoA1 ALA 286 HB3 0.04 0.02 0.13 -0.04 1.41 1.57 1pgoA1 ARG 287 H 0.03 0.44 -0.14 -0.55 8.46 8.24 1pgoA1 ARG 287 HA -0.03 -0.02 0.47 -0.75 4.34 4.00 1pgoA1 ARG 287 HB2 0.01 0.14 0.21 -0.04 1.90 2.22 1pgoA1 ARG 287 HB3 -0.05 0.07 -0.00 -0.04 1.80 1.78 1pgoA1 ARG 287 HG2 -0.12 -0.05 0.03 -0.04 1.67 1.49 1pgoA1 ARG 287 HG3 -0.09 0.13 0.09 -0.04 1.67 1.75 1pgoA1 ARG 287 HD2 -0.27 -0.14 -0.00 -0.04 3.22 2.76 1pgoA1 ARG 287 HD3 -0.24 0.20 -0.07 -0.04 3.22 3.07 1pgoA1 CYS 288 H 0.09 0.42 -0.03 -0.55 8.50 8.44 1pgoA1 CYS 288 HA 0.04 -0.03 0.30 -0.75 4.58 4.14 1pgoA1 CYS 288 HB2 0.18 0.15 0.19 -0.04 2.97 3.45 1pgoA1 CYS 288 HB3 0.10 -0.03 0.04 -0.04 2.97 3.03 1pgoA1 LEU 289 H 0.06 0.55 -0.21 -0.55 8.37 8.22 1pgoA1 LEU 289 HA 0.01 -0.03 0.33 -0.75 4.35 3.91 1pgoA1 LEU 289 HB2 0.04 0.10 0.15 -0.04 1.64 1.89 1pgoA1 LEU 289 HB3 0.02 0.10 0.08 -0.04 1.64 1.80 1pgoA1 LEU 289 HG -0.00 -0.04 0.01 -0.04 1.64 1.56 1pgoA1 LEU 289 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1pgoA1 LEU 289 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 1pgoA1 SER 290 H 0.01 0.52 -0.03 -0.55 8.46 8.40 1pgoA1 SER 290 HA -0.01 0.05 0.44 -0.75 4.49 4.22 1pgoA1 SER 290 HB2 -0.02 0.36 0.24 -0.04 3.95 4.49 1pgoA1 SER 290 HB3 -0.02 -0.00 0.18 -0.04 3.93 4.05 1pgoA1 SER 291 H 0.00 0.42 -0.26 -0.55 8.46 8.08 1pgoA1 SER 291 HA -0.01 -0.05 0.45 -0.75 4.49 4.12 1pgoA1 SER 291 HB2 0.01 0.29 0.17 -0.04 3.95 4.38 1pgoA1 SER 291 HB3 0.00 -0.11 0.08 -0.04 3.93 3.86 1pgoA1 LEU 292 H 0.00 0.49 -0.33 -0.55 8.37 7.98 1pgoA1 LEU 292 HA -0.00 -0.01 0.46 -0.75 4.35 4.04 1pgoA1 LEU 292 HB2 -0.00 0.28 0.22 -0.04 1.64 2.10 1pgoA1 LEU 292 HB3 -0.00 -0.16 0.22 -0.04 1.64 1.66 1pgoA1 LEU 292 HG -0.00 -0.05 0.04 -0.04 1.64 1.59 1pgoA1 LEU 292 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1pgoA1 LEU 292 HD23 -0.00 0.04 0.02 -0.04 0.89 0.90 1pgoA1 LYS 293 H -0.01 0.57 -0.32 -0.55 8.42 8.11 1pgoA1 LYS 293 HA -0.00 0.13 0.32 -0.75 4.32 4.01 1pgoA1 LYS 293 HB2 -0.01 0.14 0.12 -0.04 1.87 2.09 1pgoA1 LYS 293 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.77 1pgoA1 LYS 293 HG2 -0.01 0.10 0.02 -0.04 1.46 1.53 1pgoA1 LYS 293 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.31 1pgoA1 LYS 293 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1pgoA1 LYS 293 HD3 -0.00 -0.07 -0.24 -0.04 1.68 1.33 1pgoA1 LYS 293 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 1pgoA1 LYS 293 HE3 -0.00 0.05 0.02 -0.04 2.99 3.01 1pgoA1 ASP 294 H -0.00 0.15 0.00 -0.55 8.40 8.01 1pgoA1 ASP 294 HA -0.00 0.09 0.28 -0.75 4.63 4.25 1pgoA1 ASP 294 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 1pgoA1 ASP 294 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 1pgoA1 GLU 295 H -0.00 0.06 -0.33 -0.55 8.60 7.77 1pgoA1 GLU 295 HA -0.00 0.04 0.47 -0.75 4.29 4.04 1pgoA1 GLU 295 HB2 -0.00 -0.10 0.09 -0.04 2.09 2.04 1pgoA1 GLU 295 HB3 -0.00 0.19 0.09 -0.04 1.99 2.23 1pgoA1 GLU 295 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1pgoA1 GLU 295 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.33 1pgoA1 ARG 296 H -0.00 0.58 -0.07 -0.55 8.46 8.41 1pgoA1 ARG 296 HA 0.00 0.00 0.44 -0.75 4.34 4.03 1pgoA1 ARG 296 HB2 -0.00 0.12 0.19 -0.04 1.90 2.16 1pgoA1 ARG 296 HB3 0.00 -0.03 0.05 -0.04 1.80 1.79 1pgoA1 ARG 296 HG2 0.00 -0.08 0.02 -0.04 1.67 1.58 1pgoA1 ARG 296 HG3 -0.00 0.20 0.09 -0.04 1.67 1.92 1pgoA1 ARG 296 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 1pgoA1 ARG 296 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 1pgoA1 ILE 297 H -0.00 0.52 -0.08 -0.55 8.25 8.14 1pgoA1 ILE 297 HA 0.00 0.03 0.40 -0.75 4.18 3.86 1pgoA1 ILE 297 HB -0.00 0.14 0.18 -0.04 1.89 2.17 1pgoA1 ILE 297 HG12 -0.00 0.29 0.03 -0.04 1.49 1.76 1pgoA1 ILE 297 HG13 -0.00 -0.08 -0.01 -0.04 1.21 1.07 1pgoA1 ILE 297 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1pgoA1 ILE 297 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 1pgoA1 GLN 298 H -0.00 0.52 -0.12 -0.55 8.47 8.32 1pgoA1 GLN 298 HA -0.00 0.02 0.38 -0.75 4.36 4.00 1pgoA1 GLN 298 HB2 -0.00 0.09 0.18 -0.04 2.15 2.38 1pgoA1 GLN 298 HB3 -0.00 -0.05 0.08 -0.04 2.02 2.00 1pgoA1 GLN 298 HG2 -0.00 0.34 0.15 -0.04 2.40 2.85 1pgoA1 GLN 298 HG3 -0.00 -0.09 0.00 -0.04 2.39 2.26 1pgoA1 GLN 298 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1pgoA1 GLN 298 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1pgoA1 ALA 299 H -0.00 0.58 -0.06 -0.55 8.40 8.37 1pgoA1 ALA 299 HA -0.00 -0.02 0.35 -0.75 4.34 3.91 1pgoA1 ALA 299 HB3 -0.00 0.00 0.12 -0.04 1.41 1.50 1pgoA1 SER 300 H 0.00 0.56 -0.19 -0.55 8.46 8.29 1pgoA1 SER 300 HA 0.00 0.05 0.37 -0.75 4.49 4.17 1pgoA1 SER 300 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 1pgoA1 SER 300 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1pgoA1 LYS 301 H 0.00 0.33 -0.26 -0.55 8.42 7.94 1pgoA1 LYS 301 HA 0.00 0.02 0.55 -0.75 4.32 4.14 1pgoA1 LYS 301 HB2 0.00 0.21 0.14 -0.04 1.87 2.18 1pgoA1 LYS 301 HB3 0.00 -0.09 0.08 -0.04 1.79 1.74 1pgoA1 LYS 301 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1pgoA1 LYS 301 HG3 0.00 0.24 0.10 -0.04 1.46 1.77 1pgoA1 LYS 301 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1pgoA1 LYS 301 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1pgoA1 LYS 301 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 1pgoA1 LYS 301 HE3 -0.00 0.05 0.05 -0.04 2.99 3.05 1pgoA1 LYS 302 H 0.00 0.33 -0.27 -0.55 8.42 7.92 1pgoA1 LYS 302 HA -0.00 0.22 0.95 -0.75 4.32 4.73 1pgoA1 LYS 302 HB2 -0.00 -0.07 0.09 -0.04 1.87 1.84 1pgoA1 LYS 302 HB3 -0.00 -0.01 -0.17 -0.04 1.79 1.57 1pgoA1 LYS 302 HG2 -0.00 0.13 0.01 -0.04 1.46 1.56 1pgoA1 LYS 302 HG3 -0.00 -0.02 -0.07 -0.04 1.46 1.33 1pgoA1 LYS 302 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 1pgoA1 LYS 302 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 1pgoA1 LYS 302 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1pgoA1 LYS 302 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.97 1pgoA1 LEU 303 H 0.00 0.63 0.24 -0.55 8.37 8.70 1pgoA1 LEU 303 HA -0.00 0.00 0.73 -0.75 4.35 4.33 1pgoA1 LEU 303 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 1pgoA1 LEU 303 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 1pgoA1 LEU 303 HG -0.00 0.05 0.10 -0.04 1.64 1.75 1pgoA1 LEU 303 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 1pgoA1 LEU 303 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 1pgoA1 LYS 304 H -0.00 0.07 0.19 -0.55 8.42 8.13 1pgoA1 LYS 304 HA 0.00 0.11 0.68 -0.75 4.32 4.35 1pgoA1 LYS 304 HB2 -0.00 -0.06 0.11 -0.04 1.87 1.87 1pgoA1 LYS 304 HB3 -0.00 0.07 0.07 -0.04 1.79 1.90 1pgoA1 LYS 304 HG2 -0.00 0.07 0.02 -0.04 1.46 1.50 1pgoA1 LYS 304 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.38 1pgoA1 LYS 304 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1pgoA1 LYS 304 HD3 0.00 0.09 -0.24 -0.04 1.68 1.49 1pgoA1 LYS 304 HE2 -0.00 0.14 -0.14 -0.04 2.99 2.94 1pgoA1 LYS 304 HE3 -0.00 -0.09 -0.03 -0.04 2.99 2.84 1pgoA1 GLY 305 H -0.00 0.09 0.14 -0.55 8.43 8.11 1pgoA1 GLY 305 HA2 -0.00 0.12 0.71 -0.51 4.01 4.33 1pgoA1 GLY 305 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 1pgoA1 PRO 306 HA -0.00 -0.03 0.52 -0.51 4.44 4.42 1pgoA1 PRO 306 HB2 -0.00 0.13 0.15 -0.04 2.28 2.52 1pgoA1 PRO 306 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.05 1pgoA1 PRO 306 HG2 -0.01 0.04 -0.15 -0.04 2.03 1.87 1pgoA1 PRO 306 HG3 -0.01 0.06 -0.35 -0.04 2.03 1.69 1pgoA1 PRO 306 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 1pgoA1 PRO 306 HD3 -0.00 0.07 0.11 -0.04 3.65 3.79 1pgoA1 GLN 307 H -0.00 0.04 0.15 -0.55 8.47 8.11 1pgoA1 GLN 307 HA -0.00 0.04 0.46 -0.75 4.36 4.10 1pgoA1 GLN 307 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.20 1pgoA1 GLN 307 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 1pgoA1 GLN 307 HG2 -0.00 0.10 -0.17 -0.04 2.40 2.28 1pgoA1 GLN 307 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 1pgoA1 GLN 307 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1pgoA1 GLN 307 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.66 1pgoA1 ASN 308 H -0.00 0.07 0.10 -0.55 8.53 8.15 1pgoA1 ASN 308 HA -0.00 0.21 0.54 -0.75 4.76 4.75 1pgoA1 ASN 308 HB2 -0.00 0.02 0.10 -0.04 2.88 2.96 1pgoA1 ASN 308 HB3 -0.00 -0.07 0.18 -0.04 2.79 2.86 1pgoA1 ASN 308 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1pgoA1 ASN 308 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.67 1pgoA1 ILE 309 H -0.00 0.35 0.12 -0.55 8.25 8.17 1pgoA1 ILE 309 HA -0.01 0.10 0.77 -0.75 4.18 4.29 1pgoA1 ILE 309 HB -0.00 -0.00 0.10 -0.04 1.89 1.94 1pgoA1 ILE 309 HG12 -0.00 0.16 -0.08 -0.04 1.49 1.52 1pgoA1 ILE 309 HG13 -0.01 -0.05 -0.01 -0.04 1.21 1.09 1pgoA1 ILE 309 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.88 1pgoA1 ILE 309 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 1pgoA1 PRO 310 HA 0.02 0.08 0.51 -0.51 4.44 4.54 1pgoA1 PRO 310 HB2 -0.01 -0.03 -0.03 -0.04 2.28 2.17 1pgoA1 PRO 310 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1pgoA1 PRO 310 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 1pgoA1 PRO 310 HG3 0.00 0.05 -0.02 -0.04 2.03 2.02 1pgoA1 PRO 310 HD2 -0.01 0.04 0.15 -0.04 3.68 3.81 1pgoA1 PRO 310 HD3 -0.01 0.28 0.05 -0.04 3.65 3.94 1pgoA1 PHE 311 H 0.13 0.18 0.17 -0.55 8.34 8.26 1pgoA1 PHE 311 HA -0.09 0.07 0.54 -0.75 4.62 4.38 1pgoA1 PHE 311 HB2 -0.13 0.07 0.10 -0.04 3.15 3.15 1pgoA1 PHE 311 HB3 -0.08 0.05 0.13 -0.04 3.06 3.12 1pgoA1 PHE 311 HD2 -0.17 0.03 -0.16 -0.04 7.28 6.94 1pgoA1 PHE 311 HE2 -0.26 -0.08 -0.35 -0.04 7.38 6.65 1pgoA1 PHE 311 HZ -0.07 -0.12 -0.23 -0.04 7.32 6.87 1pgoA1 GLU 312 H -0.63 0.28 0.18 -0.55 8.60 7.89 1pgoA1 GLU 312 HA -0.30 0.11 0.74 -0.75 4.29 4.09 1pgoA1 GLU 312 HB2 -0.18 -0.05 0.04 -0.04 2.09 1.86 1pgoA1 GLU 312 HB3 -0.16 0.08 -0.10 -0.04 1.99 1.76 1pgoA1 GLU 312 HG2 -0.23 -0.06 0.02 -0.04 2.34 2.04 1pgoA1 GLU 312 HG3 -0.13 -0.02 0.00 -0.04 2.34 2.16 1pgoA1 GLY 313 H -0.31 0.32 0.19 -0.55 8.43 8.08 1pgoA1 GLY 313 HA2 -0.18 0.02 0.25 -0.51 4.01 3.59 1pgoA1 GLY 313 HA3 -0.46 0.17 0.64 -0.51 4.01 3.84 1pgoA1 ASP 314 H 0.09 0.17 0.13 -0.55 8.40 8.25 1pgoA1 ASP 314 HA 0.10 0.19 0.88 -0.75 4.63 5.05 1pgoA1 ASP 314 HB2 0.06 0.12 0.10 -0.04 2.71 2.95 1pgoA1 ASP 314 HB3 0.11 -0.03 0.20 -0.04 2.70 2.94 1pgoA1 LYS 315 H 0.17 0.28 0.16 -0.55 8.42 8.48 1pgoA1 LYS 315 HA 0.23 0.12 0.30 -0.75 4.32 4.21 1pgoA1 LYS 315 HB2 0.10 -0.05 0.14 -0.04 1.87 2.02 1pgoA1 LYS 315 HB3 0.08 0.04 0.02 -0.04 1.79 1.88 1pgoA1 LYS 315 HG2 0.16 0.06 0.01 -0.04 1.46 1.66 1pgoA1 LYS 315 HG3 0.17 0.02 0.09 -0.04 1.46 1.70 1pgoA1 LYS 315 HD2 0.07 -0.06 0.04 -0.04 1.69 1.70 1pgoA1 LYS 315 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 1pgoA1 LYS 315 HE2 0.11 0.07 0.05 -0.04 2.99 3.17 1pgoA1 LYS 315 HE3 0.09 -0.04 0.04 -0.04 2.99 3.03 1pgoA1 LYS 316 H 0.10 0.10 -0.11 -0.55 8.42 7.96 1pgoA1 LYS 316 HA 0.08 0.10 0.31 -0.75 4.32 4.06 1pgoA1 LYS 316 HB2 0.07 -0.05 0.08 -0.04 1.87 1.93 1pgoA1 LYS 316 HB3 0.06 0.06 -0.04 -0.04 1.79 1.84 1pgoA1 LYS 316 HG2 0.04 0.06 0.02 -0.04 1.46 1.54 1pgoA1 LYS 316 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1pgoA1 LYS 316 HD2 0.04 0.06 0.01 -0.04 1.69 1.76 1pgoA1 LYS 316 HD3 0.06 -0.16 0.08 -0.04 1.68 1.62 1pgoA1 LYS 316 HE2 0.03 0.05 0.02 -0.04 2.99 3.05 1pgoA1 LYS 316 HE3 0.04 0.04 0.03 -0.04 2.99 3.06 1pgoA1 SER 317 H 0.13 0.07 -0.27 -0.55 8.46 7.84 1pgoA1 SER 317 HA 0.08 0.08 0.43 -0.75 4.49 4.32 1pgoA1 SER 317 HB2 0.17 0.10 0.17 -0.04 3.95 4.35 1pgoA1 SER 317 HB3 0.13 0.02 0.00 -0.04 3.93 4.05 1pgoA1 PHE 318 H 0.32 0.56 -0.07 -0.55 8.34 8.59 1pgoA1 PHE 318 HA 0.07 0.00 0.26 -0.75 4.62 4.20 1pgoA1 PHE 318 HB2 0.15 0.05 0.01 -0.04 3.15 3.32 1pgoA1 PHE 318 HB3 -0.11 0.08 0.00 -0.04 3.06 2.98 1pgoA1 PHE 318 HD2 -0.07 -0.00 -0.11 -0.04 7.28 7.06 1pgoA1 PHE 318 HE2 -0.01 0.04 -0.14 -0.04 7.38 7.23 1pgoA1 PHE 318 HZ 0.03 0.09 0.04 -0.04 7.32 7.45 1pgoA1 LEU 319 H 0.14 0.62 -0.25 -0.55 8.37 8.33 1pgoA1 LEU 319 HA 0.09 0.00 0.35 -0.75 4.35 4.04 1pgoA1 LEU 319 HB2 0.09 0.16 0.10 -0.04 1.64 1.95 1pgoA1 LEU 319 HB3 0.12 0.13 0.10 -0.04 1.64 1.96 1pgoA1 LEU 319 HG 0.33 -0.05 -0.02 -0.04 1.64 1.85 1pgoA1 LEU 319 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1pgoA1 LEU 319 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1pgoA1 GLU 320 H 0.05 0.45 -0.19 -0.55 8.60 8.36 1pgoA1 GLU 320 HA -0.05 -0.01 0.45 -0.75 4.29 3.92 1pgoA1 GLU 320 HB2 0.03 0.04 0.14 -0.04 2.09 2.26 1pgoA1 GLU 320 HB3 0.01 0.19 0.24 -0.04 1.99 2.39 1pgoA1 GLU 320 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 1pgoA1 GLU 320 HG3 -0.06 -0.03 -0.13 -0.04 2.34 2.09 1pgoA1 ASP 321 H -0.11 0.58 -0.07 -0.55 8.40 8.26 1pgoA1 ASP 321 HA -0.13 -0.06 0.45 -0.75 4.63 4.13 1pgoA1 ASP 321 HB2 -0.49 0.21 0.20 -0.04 2.71 2.58 1pgoA1 ASP 321 HB3 -0.21 0.02 0.04 -0.04 2.70 2.51 1pgoA1 ILE 322 H -0.35 0.67 -0.12 -0.55 8.25 7.90 1pgoA1 ILE 322 HA -0.19 -0.03 0.32 -0.75 4.18 3.53 1pgoA1 ILE 322 HB 0.04 0.18 0.18 -0.04 1.89 2.25 1pgoA1 ILE 322 HG12 -0.20 -0.06 0.01 -0.04 1.49 1.20 1pgoA1 ILE 322 HG13 -0.76 0.24 0.03 -0.04 1.21 0.69 1pgoA1 ILE 322 HG23 0.21 -0.01 -0.03 -0.04 0.93 1.06 1pgoA1 ILE 322 HD13 0.09 0.00 -0.10 -0.04 0.88 0.84 1pgoA1 ARG 323 H -0.37 0.47 -0.24 -0.55 8.46 7.77 1pgoA1 ARG 323 HA -1.36 -0.02 0.32 -0.75 4.34 2.53 1pgoA1 ARG 323 HB2 -0.72 0.13 0.19 -0.04 1.90 1.46 1pgoA1 ARG 323 HB3 -0.53 0.07 0.14 -0.04 1.80 1.44 1pgoA1 ARG 323 HG2 -1.11 -0.10 0.06 -0.04 1.67 0.48 1pgoA1 ARG 323 HG3 -3.30 0.01 0.05 -0.04 1.67 -1.61 1pgoA1 ARG 323 HD2 -0.63 -0.00 0.02 -0.04 3.22 2.56 1pgoA1 ARG 323 HD3 -0.44 0.05 0.01 -0.04 3.22 2.80 1pgoA1 LYS 324 H -0.32 0.56 -0.06 -0.55 8.42 8.04 1pgoA1 LYS 324 HA -0.20 -0.02 0.48 -0.75 4.32 3.83 1pgoA1 LYS 324 HB2 -0.18 0.12 0.22 -0.04 1.87 1.99 1pgoA1 LYS 324 HB3 -0.17 -0.03 0.13 -0.04 1.79 1.68 1pgoA1 LYS 324 HG2 -0.10 -0.03 0.05 -0.04 1.46 1.35 1pgoA1 LYS 324 HG3 -0.18 -0.02 0.04 -0.04 1.46 1.26 1pgoA1 LYS 324 HD2 -0.10 0.04 -0.01 -0.04 1.69 1.58 1pgoA1 LYS 324 HD3 -0.08 -0.00 0.09 -0.04 1.68 1.65 1pgoA1 LYS 324 HE2 -0.06 0.06 0.00 -0.04 2.99 2.95 1pgoA1 LYS 324 HE3 -0.08 -0.04 0.01 -0.04 2.99 2.84 1pgoA1 ALA 325 H -0.32 0.70 -0.12 -0.55 8.40 8.11 1pgoA1 ALA 325 HA -0.72 -0.04 0.45 -0.75 4.34 3.28 1pgoA1 ALA 325 HB3 -0.39 0.04 0.07 -0.04 1.41 1.09 1pgoA1 LEU 326 H -0.41 0.61 -0.17 -0.55 8.37 7.86 1pgoA1 LEU 326 HA -0.17 -0.03 0.37 -0.75 4.35 3.75 1pgoA1 LEU 326 HB2 -0.15 0.17 0.12 -0.04 1.64 1.74 1pgoA1 LEU 326 HB3 -0.26 0.09 0.11 -0.04 1.64 1.54 1pgoA1 LEU 326 HG 0.23 -0.00 -0.11 -0.04 1.64 1.71 1pgoA1 LEU 326 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.96 1pgoA1 LEU 326 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 1pgoA1 TYR 327 H -0.24 0.63 -0.05 -0.55 8.29 8.08 1pgoA1 TYR 327 HA -0.32 -0.01 0.39 -0.75 4.56 3.86 1pgoA1 TYR 327 HB2 -0.33 0.06 0.12 -0.04 3.06 2.87 1pgoA1 TYR 327 HB3 -0.36 0.11 0.20 -0.04 2.98 2.89 1pgoA1 TYR 327 HD2 -0.26 0.01 -0.01 -0.04 7.15 6.85 1pgoA1 TYR 327 HE2 0.04 0.02 -0.05 -0.04 6.85 6.81 1pgoA1 ALA 328 H -0.64 0.74 -0.05 -0.55 8.40 7.90 1pgoA1 ALA 328 HA -0.76 -0.02 0.33 -0.75 4.34 3.14 1pgoA1 ALA 328 HB3 -1.69 0.03 0.07 -0.04 1.41 -0.22 1pgoA1 SER 329 H -0.69 0.58 -0.21 -0.55 8.46 7.59 1pgoA1 SER 329 HA -0.02 -0.03 0.40 -0.75 4.49 4.08 1pgoA1 SER 329 HB2 -0.11 0.15 0.14 -0.04 3.95 4.08 1pgoA1 SER 329 HB3 0.14 -0.11 -0.01 -0.04 3.93 3.91 1pgoA1 LYS 330 H -0.20 0.66 -0.22 -0.55 8.42 8.10 1pgoA1 LYS 330 HA 0.08 -0.07 0.38 -0.75 4.32 3.96 1pgoA1 LYS 330 HB2 -0.09 0.02 0.06 -0.04 1.87 1.81 1pgoA1 LYS 330 HB3 -0.26 0.22 0.18 -0.04 1.79 1.90 1pgoA1 LYS 330 HG2 -1.00 -0.01 -0.21 -0.04 1.46 0.20 1pgoA1 LYS 330 HG3 -0.05 -0.10 -0.01 -0.04 1.46 1.26 1pgoA1 LYS 330 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.46 1pgoA1 LYS 330 HD3 -0.41 0.04 -0.06 -0.04 1.68 1.20 1pgoA1 LYS 330 HE2 -1.23 -0.03 -0.07 -0.04 2.99 1.61 1pgoA1 LYS 330 HE3 -0.30 -0.05 -0.05 -0.04 2.99 2.55 1pgoA1 ILE 331 H -0.23 0.57 -0.16 -0.55 8.25 7.87 1pgoA1 ILE 331 HA 0.36 -0.02 0.32 -0.75 4.18 4.08 1pgoA1 ILE 331 HB -0.20 0.22 0.19 -0.04 1.89 2.05 1pgoA1 ILE 331 HG12 0.42 -0.08 -0.01 -0.04 1.49 1.78 1pgoA1 ILE 331 HG13 -0.38 0.27 0.04 -0.04 1.21 1.10 1pgoA1 ILE 331 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.82 1pgoA1 ILE 331 HD13 -0.56 -0.02 -0.09 -0.04 0.88 0.17 1pgoA1 ILE 332 H -0.02 0.56 -0.19 -0.55 8.25 8.05 1pgoA1 ILE 332 HA 0.16 -0.02 0.28 -0.75 4.18 3.84 1pgoA1 ILE 332 HB 0.16 0.18 0.22 -0.04 1.89 2.42 1pgoA1 ILE 332 HG12 0.05 0.33 0.07 -0.04 1.49 1.90 1pgoA1 ILE 332 HG13 0.56 -0.01 -0.04 -0.04 1.21 1.68 1pgoA1 ILE 332 HG23 0.26 -0.04 -0.03 -0.04 0.93 1.08 1pgoA1 ILE 332 HD13 0.41 -0.02 -0.02 -0.04 0.88 1.21 1pgoA1 SER 333 H 0.12 0.55 -0.06 -0.55 8.46 8.52 1pgoA1 SER 333 HA -0.04 -0.05 0.32 -0.75 4.49 3.98 1pgoA1 SER 333 HB2 -0.04 -0.17 0.08 -0.04 3.95 3.78 1pgoA1 SER 333 HB3 0.05 0.07 0.10 -0.04 3.93 4.10 1pgoA1 TYR 334 H 0.40 0.58 -0.23 -0.55 8.29 8.50 1pgoA1 TYR 334 HA 0.26 -0.02 0.48 -0.75 4.56 4.53 1pgoA1 TYR 334 HB2 0.28 0.23 0.18 -0.04 3.06 3.71 1pgoA1 TYR 334 HB3 0.27 -0.06 0.00 -0.04 2.98 3.15 1pgoA1 TYR 334 HD2 0.34 0.21 0.02 -0.04 7.15 7.68 1pgoA1 TYR 334 HE2 0.24 0.00 -0.05 -0.04 6.85 7.00 1pgoA1 ALA 335 H 0.16 0.63 -0.04 -0.55 8.40 8.61 1pgoA1 ALA 335 HA 0.09 -0.07 0.39 -0.75 4.34 3.99 1pgoA1 ALA 335 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1pgoA1 GLN 336 H -0.02 0.56 -0.12 -0.55 8.47 8.34 1pgoA1 GLN 336 HA -0.08 0.08 0.34 -0.75 4.36 3.93 1pgoA1 GLN 336 HB2 -0.13 0.06 0.18 -0.04 2.15 2.22 1pgoA1 GLN 336 HB3 -0.16 -0.13 0.00 -0.04 2.02 1.69 1pgoA1 GLN 336 HG2 -0.71 0.13 0.04 -0.04 2.40 1.81 1pgoA1 GLN 336 HG3 -0.54 0.14 0.07 -0.04 2.39 2.03 1pgoA1 GLN 336 HE21 -0.45 -0.10 0.04 -0.04 6.97 6.41 1pgoA1 GLN 336 HE22 -2.44 0.14 0.07 -0.04 7.69 5.41 1pgoA1 GLY 337 H 0.03 0.56 -0.16 -0.55 8.43 8.32 1pgoA1 GLY 337 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 1pgoA1 GLY 337 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 1pgoA1 PHE 338 H 0.38 0.67 0.01 -0.55 8.34 8.84 1pgoA1 PHE 338 HA 0.08 -0.02 0.40 -0.75 4.62 4.32 1pgoA1 PHE 338 HB2 0.12 0.08 0.12 -0.04 3.15 3.43 1pgoA1 PHE 338 HB3 0.04 0.03 0.01 -0.04 3.06 3.09 1pgoA1 PHE 338 HD2 0.01 0.10 0.02 -0.04 7.28 7.37 1pgoA1 PHE 338 HE2 0.20 0.01 -0.03 -0.04 7.38 7.52 1pgoA1 PHE 338 HZ -0.04 0.01 -0.13 -0.04 7.32 7.12 1pgoA1 MET 339 H 0.12 0.41 -0.32 -0.55 8.47 8.13 1pgoA1 MET 339 HA 0.05 0.12 0.67 -0.75 4.52 4.61 1pgoA1 MET 339 HB2 0.09 0.02 0.13 -0.04 2.15 2.35 1pgoA1 MET 339 HB3 0.09 0.02 0.14 -0.04 2.03 2.23 1pgoA1 MET 339 HG2 0.04 0.15 0.18 -0.04 2.63 2.96 1pgoA1 MET 339 HG3 0.08 -0.04 -0.05 -0.04 2.56 2.51 1pgoA1 MET 339 HE3 0.22 0.01 -0.00 -0.04 2.10 2.29 1pgoA1 LEU 340 H 0.07 0.46 -0.12 -0.55 8.37 8.23 1pgoA1 LEU 340 HA 0.11 0.04 0.33 -0.75 4.35 4.07 1pgoA1 LEU 340 HB2 0.07 0.06 0.16 -0.04 1.64 1.88 1pgoA1 LEU 340 HB3 0.12 0.07 0.17 -0.04 1.64 1.95 1pgoA1 LEU 340 HG 0.11 -0.03 0.01 -0.04 1.64 1.69 1pgoA1 LEU 340 HD13 0.20 -0.02 -0.06 -0.04 0.93 1.00 1pgoA1 LEU 340 HD23 0.27 -0.01 -0.07 -0.04 0.89 1.05 1pgoA1 LEU 341 H 0.08 0.55 -0.09 -0.55 8.37 8.37 1pgoA1 LEU 341 HA 0.21 -0.06 0.36 -0.75 4.35 4.10 1pgoA1 LEU 341 HB2 -0.03 0.13 0.17 -0.04 1.64 1.87 1pgoA1 LEU 341 HB3 0.13 0.08 0.03 -0.04 1.64 1.84 1pgoA1 LEU 341 HG 0.10 -0.02 -0.03 -0.04 1.64 1.65 1pgoA1 LEU 341 HD13 0.28 -0.02 -0.06 -0.04 0.93 1.09 1pgoA1 LEU 341 HD23 -0.42 -0.00 -0.08 -0.04 0.89 0.34 1pgoA1 ARG 342 H 0.01 0.51 -0.26 -0.55 8.46 8.18 1pgoA1 ARG 342 HA 0.17 -0.03 0.42 -0.75 4.34 4.15 1pgoA1 ARG 342 HB2 -0.18 0.05 0.18 -0.04 1.90 1.91 1pgoA1 ARG 342 HB3 0.00 0.15 0.24 -0.04 1.80 2.16 1pgoA1 ARG 342 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.59 1pgoA1 ARG 342 HG3 0.04 -0.04 0.07 -0.04 1.67 1.70 1pgoA1 ARG 342 HD2 -0.02 0.05 0.08 -0.04 3.22 3.29 1pgoA1 ARG 342 HD3 0.03 0.01 0.10 -0.04 3.22 3.32 1pgoA1 GLN 343 H 0.03 0.54 -0.09 -0.55 8.47 8.40 1pgoA1 GLN 343 HA -0.05 0.04 0.35 -0.75 4.36 3.96 1pgoA1 GLN 343 HB2 0.03 0.04 0.10 -0.04 2.15 2.29 1pgoA1 GLN 343 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 1pgoA1 GLN 343 HG2 0.06 0.15 -0.02 -0.04 2.40 2.56 1pgoA1 GLN 343 HG3 -0.05 -0.07 -0.10 -0.04 2.39 2.12 1pgoA1 GLN 343 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.88 1pgoA1 GLN 343 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.57 1pgoA1 ALA 344 H -0.09 0.65 -0.03 -0.55 8.40 8.38 1pgoA1 ALA 344 HA -0.59 0.01 0.38 -0.75 4.34 3.38 1pgoA1 ALA 344 HB3 -0.61 -0.00 0.05 -0.04 1.41 0.81 1pgoA1 ALA 345 H -0.06 0.64 -0.17 -0.55 8.40 8.27 1pgoA1 ALA 345 HA -0.01 -0.17 0.37 -0.75 4.34 3.78 1pgoA1 ALA 345 HB3 0.13 0.10 0.16 -0.04 1.41 1.77 1pgoA1 THR 346 H -0.11 0.60 -0.07 -0.55 8.28 8.15 1pgoA1 THR 346 HA -0.10 -0.02 0.40 -0.75 4.39 3.92 1pgoA1 THR 346 HB -0.14 0.17 0.18 -0.04 4.32 4.49 1pgoA1 THR 346 HG23 -0.07 -0.02 0.02 -0.04 1.22 1.10 1pgoA1 GLU 347 H -0.49 0.46 -0.10 -0.55 8.60 7.93 1pgoA1 GLU 347 HA -0.44 0.05 0.42 -0.75 4.29 3.56 1pgoA1 GLU 347 HB2 -1.50 0.02 0.16 -0.04 2.09 0.73 1pgoA1 GLU 347 HB3 -1.45 -0.10 -0.04 -0.04 1.99 0.36 1pgoA1 GLU 347 HG2 -0.50 0.19 0.00 -0.04 2.34 1.98 1pgoA1 GLU 347 HG3 -1.08 -0.10 -0.02 -0.04 2.34 1.10 1pgoA1 PHE 348 H -0.73 0.52 -0.01 -0.55 8.34 7.56 1pgoA1 PHE 348 HA -0.39 0.18 0.88 -0.75 4.62 4.53 1pgoA1 PHE 348 HB2 -2.34 -0.00 -0.03 -0.04 3.15 0.73 1pgoA1 PHE 348 HB3 -0.81 -0.11 0.06 -0.04 3.06 2.15 1pgoA1 PHE 348 HD2 -0.94 0.07 -0.05 -0.04 7.28 6.31 1pgoA1 PHE 348 HE2 -0.45 -0.03 -0.04 -0.04 7.38 6.82 1pgoA1 PHE 348 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 1pgoA1 GLY 349 H -0.31 0.43 -0.05 -0.55 8.43 7.95 1pgoA1 GLY 349 HA2 -0.06 0.08 0.29 -0.51 4.01 3.82 1pgoA1 GLY 349 HA3 -0.03 0.03 0.47 -0.51 4.01 3.97 1pgoA1 TRP 350 H -0.03 0.37 0.18 -0.55 7.97 7.94 1pgoA1 TRP 350 HA -0.03 0.07 0.67 -0.75 4.62 4.57 1pgoA1 TRP 350 HB2 -0.08 -0.02 0.03 -0.04 3.23 3.11 1pgoA1 TRP 350 HB3 -0.11 0.02 -0.08 -0.04 3.23 3.02 1pgoA1 TRP 350 HD1 -0.01 0.15 -0.33 -0.04 7.22 6.98 1pgoA1 TRP 350 HE1 -0.04 -0.04 -0.19 -0.04 10.20 9.89 1pgoA1 TRP 350 HE3 -0.21 0.05 -0.15 -0.04 7.59 7.24 1pgoA1 TRP 350 HZ2 -0.37 -0.13 -0.11 -0.04 7.44 6.80 1pgoA1 TRP 350 HZ3 -0.81 -0.01 -0.14 -0.04 7.13 6.14 1pgoA1 TRP 350 HH2 -0.60 -0.06 -0.22 -0.04 7.19 6.26 1pgoA1 THR 351 H 0.10 0.16 0.11 -0.55 8.28 8.11 1pgoA1 THR 351 HA 0.02 0.17 0.82 -0.75 4.39 4.65 1pgoA1 THR 351 HB 0.00 -0.03 0.20 -0.04 4.32 4.45 1pgoA1 THR 351 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1pgoA1 LEU 352 H -0.10 0.23 -0.02 -0.55 8.37 7.93 1pgoA1 LEU 352 HA -0.26 0.22 0.79 -0.75 4.35 4.34 1pgoA1 LEU 352 HB2 -0.20 0.05 0.04 -0.04 1.64 1.49 1pgoA1 LEU 352 HB3 -0.82 -0.05 -0.13 -0.04 1.64 0.60 1pgoA1 LEU 352 HG -0.18 -0.02 -0.05 -0.04 1.64 1.34 1pgoA1 LEU 352 HD13 -0.10 0.03 -0.16 -0.04 0.93 0.66 1pgoA1 LEU 352 HD23 0.23 -0.02 -0.07 -0.04 0.89 0.98 1pgoA1 ASN 353 H -0.35 0.27 0.09 -0.55 8.53 7.99 1pgoA1 ASN 353 HA -0.31 0.21 0.76 -0.75 4.76 4.67 1pgoA1 ASN 353 HB2 -0.15 0.14 0.03 -0.04 2.88 2.86 1pgoA1 ASN 353 HB3 -0.20 0.04 0.20 -0.04 2.79 2.80 1pgoA1 ASN 353 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.96 1pgoA1 ASN 353 HD22 -0.07 0.10 0.01 -0.04 7.74 7.74 1pgoA1 TYR 354 H -0.57 0.36 0.03 -0.55 8.29 7.56 1pgoA1 TYR 354 HA -0.21 0.04 0.25 -0.75 4.56 3.89 1pgoA1 TYR 354 HB2 -1.53 0.08 0.10 -0.04 3.06 1.67 1pgoA1 TYR 354 HB3 -1.08 -0.02 0.01 -0.04 2.98 1.86 1pgoA1 TYR 354 HD2 -0.15 0.04 0.00 -0.04 7.15 7.00 1pgoA1 TYR 354 HE2 -0.00 0.03 -0.11 -0.04 6.85 6.73 1pgoA1 GLY 355 H -0.10 0.20 -0.10 -0.55 8.43 7.88 1pgoA1 GLY 355 HA2 0.06 0.04 0.39 -0.51 4.01 3.99 1pgoA1 GLY 355 HA3 0.05 0.16 0.22 -0.51 4.01 3.92 1pgoA1 GLY 356 H -0.12 0.11 -0.48 -0.55 8.43 7.39 1pgoA1 GLY 356 HA2 -0.07 0.08 0.34 -0.51 4.01 3.85 1pgoA1 GLY 356 HA3 -0.13 0.11 0.25 -0.51 4.01 3.73 1pgoA1 ILE 357 H -0.22 0.43 -0.10 -0.55 8.25 7.82 1pgoA1 ILE 357 HA -0.45 0.04 0.35 -0.75 4.18 3.37 1pgoA1 ILE 357 HB -0.27 0.11 0.12 -0.04 1.89 1.81 1pgoA1 ILE 357 HG12 -0.39 -0.01 -0.02 -0.04 1.49 1.03 1pgoA1 ILE 357 HG13 -0.32 0.15 0.03 -0.04 1.21 1.04 1pgoA1 ILE 357 HG23 -1.28 -0.02 -0.12 -0.04 0.93 -0.54 1pgoA1 ILE 357 HD13 -0.26 -0.03 -0.09 -0.04 0.88 0.46 1pgoA1 ALA 358 H -0.07 0.54 -0.18 -0.55 8.40 8.15 1pgoA1 ALA 358 HA 0.18 -0.05 0.31 -0.75 4.34 4.03 1pgoA1 ALA 358 HB3 0.08 0.08 0.06 -0.04 1.41 1.59 1pgoA1 LEU 359 H -0.02 0.51 -0.25 -0.55 8.37 8.07 1pgoA1 LEU 359 HA 0.05 -0.03 0.32 -0.75 4.35 3.93 1pgoA1 LEU 359 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1pgoA1 LEU 359 HB3 -0.02 0.20 0.13 -0.04 1.64 1.90 1pgoA1 LEU 359 HG 0.03 -0.02 -0.26 -0.04 1.64 1.35 1pgoA1 LEU 359 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1pgoA1 LEU 359 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 1pgoA1 MET 360 H -0.11 0.56 -0.08 -0.55 8.47 8.30 1pgoA1 MET 360 HA 0.02 -0.02 0.37 -0.75 4.52 4.14 1pgoA1 MET 360 HB2 -0.28 0.06 0.11 -0.04 2.15 1.99 1pgoA1 MET 360 HB3 -0.04 -0.07 -0.09 -0.04 2.03 1.79 1pgoA1 MET 360 HG2 -0.03 0.03 -0.32 -0.04 2.63 2.27 1pgoA1 MET 360 HG3 -0.09 0.11 -0.06 -0.04 2.56 2.47 1pgoA1 MET 360 HE3 -0.23 0.02 -0.28 -0.04 2.10 1.56 1pgoA1 TRP 361 H 0.11 0.43 -0.44 -0.55 7.97 7.53 1pgoA1 TRP 361 HA 0.03 0.04 0.67 -0.75 4.62 4.60 1pgoA1 TRP 361 HB2 0.20 0.12 0.01 -0.04 3.23 3.53 1pgoA1 TRP 361 HB3 0.22 -0.15 0.02 -0.04 3.23 3.28 1pgoA1 TRP 361 HD1 -0.06 0.09 -0.36 -0.04 7.22 6.84 1pgoA1 TRP 361 HE1 -0.04 -0.03 -0.18 -0.04 10.20 9.91 1pgoA1 TRP 361 HE3 0.35 0.02 -0.10 -0.04 7.59 7.82 1pgoA1 TRP 361 HZ2 -0.03 0.09 -0.03 -0.04 7.44 7.43 1pgoA1 TRP 361 HZ3 -0.16 -0.03 -0.11 -0.04 7.13 6.79 1pgoA1 TRP 361 HH2 -0.27 -0.04 -0.14 -0.04 7.19 6.70 1pgoA1 ARG 362 H 0.19 0.53 -0.37 -0.55 8.46 8.26 1pgoA1 ARG 362 HA 0.20 -0.08 0.49 -0.75 4.34 4.19 1pgoA1 ARG 362 HB2 0.12 0.03 0.08 -0.04 1.90 2.09 1pgoA1 ARG 362 HB3 0.10 0.25 0.12 -0.04 1.80 2.23 1pgoA1 ARG 362 HG2 0.07 -0.04 -0.04 -0.04 1.67 1.62 1pgoA1 ARG 362 HG3 0.08 -0.03 -0.11 -0.04 1.67 1.57 1pgoA1 ARG 362 HD2 0.13 0.11 0.15 -0.04 3.22 3.56 1pgoA1 ARG 362 HD3 0.09 -0.10 -0.10 -0.04 3.22 3.07 1pgoA1 GLY 363 H 0.12 0.39 -0.15 -0.55 8.43 8.24 1pgoA1 GLY 363 HA2 0.06 0.09 0.49 -0.51 4.01 4.14 1pgoA1 GLY 363 HA3 0.05 0.08 0.18 -0.51 4.01 3.81 1pgoA1 GLY 364 H -0.01 0.17 0.01 -0.55 8.43 8.06 1pgoA1 GLY 364 HA2 -0.02 0.24 0.39 -0.51 4.01 4.11 1pgoA1 GLY 364 HA3 0.00 0.15 0.28 -0.51 4.01 3.94 1pgoA1 CYS 365 H 0.02 0.58 -0.24 -0.55 8.50 8.32 1pgoA1 CYS 365 HA -0.05 -0.08 0.28 -0.75 4.58 3.98 1pgoA1 CYS 365 HB2 -0.44 -0.16 0.05 -0.04 2.97 2.37 1pgoA1 CYS 365 HB3 -0.11 0.19 0.07 -0.04 2.97 3.07 1pgoA1 ILE 366 H 0.15 0.05 0.14 -0.55 8.25 8.04 1pgoA1 ILE 366 HA 0.14 0.16 0.26 -0.75 4.18 3.98 1pgoA1 ILE 366 HB 0.15 -0.04 0.12 -0.04 1.89 2.08 1pgoA1 ILE 366 HG12 0.13 0.02 0.03 -0.04 1.49 1.62 1pgoA1 ILE 366 HG13 0.14 0.11 0.02 -0.04 1.21 1.45 1pgoA1 ILE 366 HG23 0.23 0.01 -0.03 -0.04 0.93 1.10 1pgoA1 ILE 366 HD13 0.10 -0.03 0.09 -0.04 0.88 1.00 1pgoA1 ILE 367 H 0.28 0.03 -0.21 -0.55 8.25 7.81 1pgoA1 ILE 367 HA 0.16 0.06 0.38 -0.75 4.18 4.03 1pgoA1 ILE 367 HB 0.21 0.01 0.08 -0.04 1.89 2.15 1pgoA1 ILE 367 HG12 0.17 -0.12 -0.04 -0.04 1.49 1.45 1pgoA1 ILE 367 HG13 0.21 0.22 -0.26 -0.04 1.21 1.34 1pgoA1 ILE 367 HG23 -0.15 -0.02 -0.05 -0.04 0.93 0.66 1pgoA1 ILE 367 HD13 -0.34 0.00 -0.04 -0.04 0.88 0.46 1pgoA1 ARG 368 H 0.16 0.32 -0.64 -0.55 8.46 7.75 1pgoA1 ARG 368 HA 0.21 0.29 0.33 -0.75 4.34 4.41 1pgoA1 ARG 368 HB2 0.11 0.18 -0.13 -0.04 1.90 2.01 1pgoA1 ARG 368 HB3 0.09 -0.01 -0.26 -0.04 1.80 1.58 1pgoA1 ARG 368 HG2 0.07 0.05 -0.01 -0.04 1.67 1.75 1pgoA1 ARG 368 HG3 0.14 -0.16 -0.07 -0.04 1.67 1.54 1pgoA1 ARG 368 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 1pgoA1 ARG 368 HD3 -0.07 0.00 -0.22 -0.04 3.22 2.89 1pgoA1 SER 369 H 0.19 0.37 0.32 -0.55 8.46 8.79 1pgoA1 SER 369 HA 0.15 0.13 0.80 -0.75 4.49 4.81 1pgoA1 SER 369 HB2 0.18 0.18 -0.23 -0.04 3.95 4.03 1pgoA1 SER 369 HB3 0.25 -0.11 -0.01 -0.04 3.93 4.01 1pgoA1 VAL 370 H 0.12 0.53 0.28 -0.55 8.24 8.61 1pgoA1 VAL 370 HA 0.08 0.08 0.47 -0.75 4.13 4.00 1pgoA1 VAL 370 HB 0.09 0.12 0.16 -0.04 2.12 2.44 1pgoA1 VAL 370 HG13 0.03 -0.01 0.02 -0.04 0.97 0.96 1pgoA1 VAL 370 HG23 0.06 0.04 0.10 -0.04 0.95 1.10 1pgoA1 PHE 371 H 0.26 0.22 -0.17 -0.55 8.34 8.10 1pgoA1 PHE 371 HA 0.09 0.04 0.29 -0.75 4.62 4.29 1pgoA1 PHE 371 HB2 0.05 0.15 0.07 -0.04 3.15 3.37 1pgoA1 PHE 371 HB3 0.00 0.02 0.02 -0.04 3.06 3.06 1pgoA1 PHE 371 HD2 -0.13 0.04 -0.08 -0.04 7.28 7.06 1pgoA1 PHE 371 HE2 -0.52 -0.01 -0.09 -0.04 7.38 6.72 1pgoA1 PHE 371 HZ -0.08 -0.04 -0.11 -0.04 7.32 7.05 1pgoA1 LEU 372 H 0.22 0.31 -0.31 -0.55 8.37 8.04 1pgoA1 LEU 372 HA 0.10 -0.04 0.24 -0.75 4.35 3.90 1pgoA1 LEU 372 HB2 0.22 0.23 0.09 -0.04 1.64 2.15 1pgoA1 LEU 372 HB3 0.23 0.14 -0.08 -0.04 1.64 1.89 1pgoA1 LEU 372 HG 0.49 0.11 -0.30 -0.04 1.64 1.89 1pgoA1 LEU 372 HD13 0.64 -0.04 -0.04 -0.04 0.93 1.45 1pgoA1 LEU 372 HD23 0.41 -0.05 -0.05 -0.04 0.89 1.16 1pgoA1 GLY 373 H 0.06 0.43 -0.39 -0.55 8.43 7.98 1pgoA1 GLY 373 HA2 0.03 0.03 0.37 -0.51 4.01 3.93 1pgoA1 GLY 373 HA3 0.01 0.11 0.33 -0.51 4.01 3.95 1pgoA1 LYS 374 H -0.07 0.40 -0.07 -0.55 8.42 8.12 1pgoA1 LYS 374 HA -0.25 0.02 0.35 -0.75 4.32 3.69 1pgoA1 LYS 374 HB2 -0.17 0.18 0.16 -0.04 1.87 2.00 1pgoA1 LYS 374 HB3 -0.58 -0.08 0.02 -0.04 1.79 1.11 1pgoA1 LYS 374 HG2 -0.18 0.05 0.02 -0.04 1.46 1.31 1pgoA1 LYS 374 HG3 -0.18 -0.01 -0.01 -0.04 1.46 1.22 1pgoA1 LYS 374 HD2 -1.15 -0.01 -0.01 -0.04 1.69 0.48 1pgoA1 LYS 374 HD3 -0.90 -0.04 0.01 -0.04 1.68 0.71 1pgoA1 LYS 374 HE2 -0.20 0.03 -0.03 -0.04 2.99 2.74 1pgoA1 LYS 374 HE3 -0.34 0.01 -0.03 -0.04 2.99 2.60 1pgoA1 ILE 375 H -0.08 0.45 -0.22 -0.55 8.25 7.85 1pgoA1 ILE 375 HA 0.04 -0.02 0.40 -0.75 4.18 3.85 1pgoA1 ILE 375 HB -0.01 0.17 0.12 -0.04 1.89 2.13 1pgoA1 ILE 375 HG12 -0.49 -0.06 -0.04 -0.04 1.49 0.86 1pgoA1 ILE 375 HG13 -0.54 0.16 -0.08 -0.04 1.21 0.71 1pgoA1 ILE 375 HG23 -0.22 -0.02 -0.14 -0.04 0.93 0.51 1pgoA1 ILE 375 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1pgoA1 LYS 376 H 0.03 0.61 -0.13 -0.55 8.42 8.37 1pgoA1 LYS 376 HA 0.11 -0.08 0.33 -0.75 4.32 3.93 1pgoA1 LYS 376 HB2 0.05 0.05 0.07 -0.04 1.87 2.01 1pgoA1 LYS 376 HB3 0.02 0.14 0.16 -0.04 1.79 2.06 1pgoA1 LYS 376 HG2 0.04 -0.09 -0.11 -0.04 1.46 1.27 1pgoA1 LYS 376 HG3 0.04 0.15 0.10 -0.04 1.46 1.71 1pgoA1 LYS 376 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 1pgoA1 LYS 376 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1pgoA1 LYS 376 HE2 0.01 0.02 -0.09 -0.04 2.99 2.90 1pgoA1 LYS 376 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1pgoA1 ASP 377 H -0.02 0.56 -0.07 -0.55 8.40 8.32 1pgoA1 ASP 377 HA 0.02 0.07 0.61 -0.75 4.63 4.57 1pgoA1 ASP 377 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.71 1pgoA1 ASP 377 HB3 -0.03 0.02 0.07 -0.04 2.70 2.71 1pgoA1 ALA 378 H -0.00 0.44 -0.34 -0.55 8.40 7.95 1pgoA1 ALA 378 HA -0.03 -0.01 0.50 -0.75 4.34 4.04 1pgoA1 ALA 378 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 1pgoA1 PHE 379 H 0.06 0.46 -0.04 -0.55 8.34 8.27 1pgoA1 PHE 379 HA 0.02 0.30 0.36 -0.75 4.62 4.56 1pgoA1 PHE 379 HB2 -0.01 0.09 0.04 -0.04 3.15 3.23 1pgoA1 PHE 379 HB3 0.06 -0.15 0.02 -0.04 3.06 2.94 1pgoA1 PHE 379 HD2 -0.07 0.11 -0.06 -0.04 7.28 7.22 1pgoA1 PHE 379 HE2 -0.55 0.10 -0.09 -0.04 7.38 6.80 1pgoA1 PHE 379 HZ -0.24 -0.03 -0.12 -0.04 7.32 6.89 1pgoA1 ASP 380 H 0.09 0.31 -0.31 -0.55 8.40 7.95 1pgoA1 ASP 380 HA 0.07 0.03 0.52 -0.75 4.63 4.49 1pgoA1 ASP 380 HB2 0.03 0.02 0.18 -0.04 2.71 2.89 1pgoA1 ASP 380 HB3 0.03 -0.00 -0.04 -0.04 2.70 2.65 1pgoA1 ARG 381 H 0.02 0.52 -0.09 -0.55 8.46 8.36 1pgoA1 ARG 381 HA 0.02 0.01 0.38 -0.75 4.34 4.00 1pgoA1 ARG 381 HB2 -0.00 0.09 0.18 -0.04 1.90 2.12 1pgoA1 ARG 381 HB3 0.01 -0.07 0.07 -0.04 1.80 1.76 1pgoA1 ARG 381 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 1pgoA1 ARG 381 HG3 -0.00 0.13 0.15 -0.04 1.67 1.91 1pgoA1 ARG 381 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.16 1pgoA1 ARG 381 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1pgoA1 ASN 382 H 0.04 0.25 -0.66 -0.55 8.53 7.62 1pgoA1 ASN 382 HA 0.05 0.14 0.58 -0.75 4.76 4.78 1pgoA1 ASN 382 HB2 0.02 0.09 -0.17 -0.04 2.88 2.78 1pgoA1 ASN 382 HB3 -0.01 0.02 0.09 -0.04 2.79 2.84 1pgoA1 ASN 382 HD21 0.03 0.00 -0.10 -0.04 7.03 6.92 1pgoA1 ASN 382 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1pgoA1 PRO 383 HA 0.32 0.04 0.66 -0.51 4.44 4.95 1pgoA1 PRO 383 HB2 0.10 -0.03 0.11 -0.04 2.28 2.42 1pgoA1 PRO 383 HB3 0.10 0.05 0.18 -0.04 2.02 2.31 1pgoA1 PRO 383 HG2 0.08 -0.02 0.05 -0.04 2.03 2.09 1pgoA1 PRO 383 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 1pgoA1 PRO 383 HD2 0.07 0.07 0.10 -0.04 3.68 3.88 1pgoA1 PRO 383 HD3 0.08 0.39 0.02 -0.04 3.65 4.10 1pgoA1 GLY 384 H 0.12 0.09 -0.40 -0.55 8.43 7.69 1pgoA1 GLY 384 HA2 0.17 0.21 0.70 -0.51 4.01 4.59 1pgoA1 GLY 384 HA3 0.11 -0.00 0.25 -0.51 4.01 3.85 1pgoA1 LEU 385 H 0.18 0.29 -0.38 -0.55 8.37 7.91 1pgoA1 LEU 385 HA 0.04 -0.01 0.32 -0.75 4.35 3.94 1pgoA1 LEU 385 HB2 -0.07 0.19 0.05 -0.04 1.64 1.77 1pgoA1 LEU 385 HB3 -0.15 -0.01 -0.04 -0.04 1.64 1.41 1pgoA1 LEU 385 HG -0.11 -0.14 -0.41 -0.04 1.64 0.94 1pgoA1 LEU 385 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1pgoA1 LEU 385 HD23 -0.52 -0.00 -0.18 -0.04 0.89 0.15 1pgoA1 GLN 386 H 0.06 0.11 0.17 -0.55 8.47 8.26 1pgoA1 GLN 386 HA 0.08 0.19 0.41 -0.75 4.36 4.28 1pgoA1 GLN 386 HB2 0.09 -0.06 -0.01 -0.04 2.15 2.14 1pgoA1 GLN 386 HB3 0.09 0.01 0.06 -0.04 2.02 2.14 1pgoA1 GLN 386 HG2 0.06 0.01 0.04 -0.04 2.40 2.47 1pgoA1 GLN 386 HG3 0.06 0.09 0.06 -0.04 2.39 2.57 1pgoA1 GLN 386 HE21 0.04 -0.00 0.03 -0.04 6.97 7.00 1pgoA1 GLN 386 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 1pgoA1 ASN 387 H 0.04 0.14 -0.11 -0.55 8.53 8.06 1pgoA1 ASN 387 HA 0.05 0.13 0.59 -0.75 4.76 4.78 1pgoA1 ASN 387 HB2 0.16 0.17 -0.35 -0.04 2.88 2.82 1pgoA1 ASN 387 HB3 0.16 -0.04 -0.03 -0.04 2.79 2.84 1pgoA1 ASN 387 HD21 -0.11 -0.01 -0.06 -0.04 7.03 6.81 1pgoA1 ASN 387 HD22 0.11 0.12 -0.04 -0.04 7.74 7.90 1pgoA1 LEU 388 H -0.04 0.25 0.08 -0.55 8.37 8.11 1pgoA1 LEU 388 HA -0.27 0.10 0.31 -0.75 4.35 3.73 1pgoA1 LEU 388 HB2 -0.17 0.06 0.10 -0.04 1.64 1.59 1pgoA1 LEU 388 HB3 -0.21 -0.00 0.04 -0.04 1.64 1.43 1pgoA1 LEU 388 HG -1.31 -0.02 -0.04 -0.04 1.64 0.23 1pgoA1 LEU 388 HD13 -0.61 0.01 -0.00 -0.04 0.93 0.29 1pgoA1 LEU 388 HD23 -0.30 0.02 -0.14 -0.04 0.89 0.43 1pgoA1 LEU 389 H 0.00 0.09 -0.29 -0.55 8.37 7.63 1pgoA1 LEU 389 HA 0.12 0.03 0.28 -0.75 4.35 4.03 1pgoA1 LEU 389 HB2 0.12 0.03 -0.06 -0.04 1.64 1.69 1pgoA1 LEU 389 HB3 0.21 0.08 -0.03 -0.04 1.64 1.85 1pgoA1 LEU 389 HG 0.05 -0.09 -0.03 -0.04 1.64 1.54 1pgoA1 LEU 389 HD13 0.18 0.03 -0.05 -0.04 0.93 1.05 1pgoA1 LEU 389 HD23 0.13 -0.00 -0.13 -0.04 0.89 0.84 1pgoA1 LEU 390 H 0.08 0.37 -0.38 -0.55 8.37 7.88 1pgoA1 LEU 390 HA 0.09 0.14 0.58 -0.75 4.35 4.41 1pgoA1 LEU 390 HB2 0.07 0.14 0.09 -0.04 1.64 1.90 1pgoA1 LEU 390 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 1pgoA1 LEU 390 HG 0.06 0.03 0.03 -0.04 1.64 1.72 1pgoA1 LEU 390 HD13 0.15 0.01 -0.14 -0.04 0.93 0.91 1pgoA1 LEU 390 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 1pgoA1 ASP 391 H 0.09 0.43 -0.26 -0.55 8.40 8.11 1pgoA1 ASP 391 HA 0.04 0.14 0.74 -0.75 4.63 4.79 1pgoA1 ASP 391 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 1pgoA1 ASP 391 HB3 0.35 0.04 0.19 -0.04 2.70 3.24 1pgoA1 ASP 392 H 0.04 0.23 0.15 -0.55 8.40 8.27 1pgoA1 ASP 392 HA 0.02 0.09 0.10 -0.75 4.63 4.09 1pgoA1 ASP 392 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1pgoA1 ASP 392 HB3 0.01 0.03 -0.03 -0.04 2.70 2.66 1pgoA1 PHE 393 H 0.06 0.09 -0.28 -0.55 8.34 7.66 1pgoA1 PHE 393 HA -0.18 0.12 0.42 -0.75 4.62 4.23 1pgoA1 PHE 393 HB2 -0.27 0.05 0.07 -0.04 3.15 2.95 1pgoA1 PHE 393 HB3 -0.72 -0.03 0.08 -0.04 3.06 2.35 1pgoA1 PHE 393 HD2 -0.99 0.00 -0.06 -0.04 7.28 6.20 1pgoA1 PHE 393 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.19 1pgoA1 PHE 393 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1pgoA1 PHE 394 H -0.13 0.21 -0.05 -0.55 8.34 7.82 1pgoA1 PHE 394 HA -0.22 -0.02 0.31 -0.75 4.62 3.94 1pgoA1 PHE 394 HB2 -0.02 0.29 0.14 -0.04 3.15 3.52 1pgoA1 PHE 394 HB3 -0.03 -0.07 -0.04 -0.04 3.06 2.87 1pgoA1 PHE 394 HD2 0.00 0.04 0.03 -0.04 7.28 7.31 1pgoA1 PHE 394 HE2 -0.20 0.03 -0.06 -0.04 7.38 7.12 1pgoA1 PHE 394 HZ -0.26 -0.02 -0.36 -0.04 7.32 6.63 1pgoA1 LYS 395 H 0.09 0.65 -0.12 -0.55 8.42 8.49 1pgoA1 LYS 395 HA 0.08 0.01 0.41 -0.75 4.32 4.06 1pgoA1 LYS 395 HB2 0.09 0.18 0.07 -0.04 1.87 2.17 1pgoA1 LYS 395 HB3 0.06 0.08 -0.26 -0.04 1.79 1.63 1pgoA1 LYS 395 HG2 0.04 0.00 -0.11 -0.04 1.46 1.35 1pgoA1 LYS 395 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 1pgoA1 LYS 395 HD2 0.04 -0.06 -0.16 -0.04 1.69 1.46 1pgoA1 LYS 395 HD3 0.05 0.01 -0.04 -0.04 1.68 1.67 1pgoA1 LYS 395 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 1pgoA1 LYS 395 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 1pgoA1 SER 396 H -0.13 0.46 -0.45 -0.55 8.46 7.79 1pgoA1 SER 396 HA -0.07 0.01 0.33 -0.75 4.49 4.00 1pgoA1 SER 396 HB2 -0.25 0.12 0.21 -0.04 3.95 3.99 1pgoA1 SER 396 HB3 -0.13 -0.08 0.02 -0.04 3.93 3.69 1pgoA1 ALA 397 H -0.39 0.61 0.05 -0.55 8.40 8.13 1pgoA1 ALA 397 HA -0.23 0.01 0.39 -0.75 4.34 3.75 1pgoA1 ALA 397 HB3 -0.49 -0.01 0.09 -0.04 1.41 0.96 1pgoA1 VAL 398 H -0.18 0.82 0.01 -0.55 8.24 8.34 1pgoA1 VAL 398 HA -0.35 -0.07 0.29 -0.75 4.13 3.25 1pgoA1 VAL 398 HB -0.07 0.15 0.13 -0.04 2.12 2.29 1pgoA1 VAL 398 HG13 -0.44 -0.02 -0.07 -0.04 0.97 0.39 1pgoA1 VAL 398 HG23 -0.17 0.01 0.03 -0.04 0.95 0.78 1pgoA1 GLU 399 H -0.06 0.59 -0.14 -0.55 8.60 8.44 1pgoA1 GLU 399 HA 0.03 -0.04 0.28 -0.75 4.29 3.81 1pgoA1 GLU 399 HB2 0.02 0.11 0.17 -0.04 2.09 2.35 1pgoA1 GLU 399 HB3 -0.03 0.11 0.18 -0.04 1.99 2.21 1pgoA1 GLU 399 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 1pgoA1 GLU 399 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 1pgoA1 ASN 400 H -0.08 0.53 -0.30 -0.55 8.53 8.13 1pgoA1 ASN 400 HA -0.03 -0.01 0.38 -0.75 4.76 4.34 1pgoA1 ASN 400 HB2 -0.09 0.41 0.24 -0.04 2.88 3.40 1pgoA1 ASN 400 HB3 -0.08 0.03 0.10 -0.04 2.79 2.80 1pgoA1 ASN 400 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 1pgoA1 ASN 400 HD22 -0.04 0.02 0.03 -0.04 7.74 7.71 1pgoA1 CYS 401 H -0.11 0.53 -0.17 -0.55 8.50 8.20 1pgoA1 CYS 401 HA -0.07 0.08 0.80 -0.75 4.58 4.64 1pgoA1 CYS 401 HB2 -0.32 0.11 0.14 -0.04 2.97 2.87 1pgoA1 CYS 401 HB3 -0.29 -0.11 0.05 -0.04 2.97 2.57 1pgoA1 GLN 402 H 0.03 0.49 -0.10 -0.55 8.47 8.35 1pgoA1 GLN 402 HA 0.42 -0.05 -0.07 -0.75 4.36 3.91 1pgoA1 GLN 402 HB2 0.19 -0.05 0.07 -0.04 2.15 2.32 1pgoA1 GLN 402 HB3 0.16 0.12 0.08 -0.04 2.02 2.33 1pgoA1 GLN 402 HG2 0.07 0.30 0.13 -0.04 2.40 2.87 1pgoA1 GLN 402 HG3 0.08 -0.05 -0.11 -0.04 2.39 2.28 1pgoA1 GLN 402 HE21 0.19 -0.01 -0.01 -0.04 6.97 7.10 1pgoA1 GLN 402 HE22 0.10 0.06 0.05 -0.04 7.69 7.87 1pgoA1 ASP 403 H 0.06 0.23 -0.21 -0.55 8.40 7.93 1pgoA1 ASP 403 HA 0.06 0.08 0.44 -0.75 4.63 4.45 1pgoA1 ASP 403 HB2 0.04 0.02 0.07 -0.04 2.71 2.79 1pgoA1 ASP 403 HB3 0.04 0.06 0.10 -0.04 2.70 2.86 1pgoA1 SER 404 H 0.04 0.30 -0.03 -0.55 8.46 8.22 1pgoA1 SER 404 HA 0.04 0.03 0.32 -0.75 4.49 4.12 1pgoA1 SER 404 HB2 -0.04 0.16 0.21 -0.04 3.95 4.25 1pgoA1 SER 404 HB3 -0.07 -0.02 0.16 -0.04 3.93 3.95 1pgoA1 TRP 405 H 0.17 0.54 -0.13 -0.55 7.97 8.00 1pgoA1 TRP 405 HA -0.18 -0.02 0.40 -0.75 4.62 4.06 1pgoA1 TRP 405 HB2 -0.17 0.05 -0.11 -0.04 3.23 2.97 1pgoA1 TRP 405 HB3 -0.11 0.16 0.02 -0.04 3.23 3.26 1pgoA1 TRP 405 HD1 -0.28 -0.07 0.08 -0.04 7.22 6.91 1pgoA1 TRP 405 HE1 -0.16 0.02 0.06 -0.04 10.20 10.08 1pgoA1 TRP 405 HE3 -0.21 0.01 -0.08 -0.04 7.59 7.27 1pgoA1 TRP 405 HZ2 -0.01 -0.12 -0.29 -0.04 7.44 6.98 1pgoA1 TRP 405 HZ3 -0.80 0.03 -0.06 -0.04 7.13 6.25 1pgoA1 TRP 405 HH2 -0.16 0.02 -0.15 -0.04 7.19 6.86 1pgoA1 ARG 406 H 0.12 0.61 -0.17 -0.55 8.46 8.46 1pgoA1 ARG 406 HA -0.08 -0.00 0.37 -0.75 4.34 3.88 1pgoA1 ARG 406 HB2 0.03 0.11 0.17 -0.04 1.90 2.16 1pgoA1 ARG 406 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 1pgoA1 ARG 406 HG2 -0.20 -0.07 -0.00 -0.04 1.67 1.36 1pgoA1 ARG 406 HG3 -0.05 0.23 0.11 -0.04 1.67 1.92 1pgoA1 ARG 406 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 1pgoA1 ARG 406 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 1pgoA1 ARG 407 H 0.09 0.46 -0.18 -0.55 8.46 8.27 1pgoA1 ARG 407 HA 0.12 0.03 0.43 -0.75 4.34 4.16 1pgoA1 ARG 407 HB2 0.11 0.13 0.14 -0.04 1.90 2.24 1pgoA1 ARG 407 HB3 0.14 0.07 0.15 -0.04 1.80 2.12 1pgoA1 ARG 407 HG2 0.31 -0.02 -0.07 -0.04 1.67 1.84 1pgoA1 ARG 407 HG3 0.15 -0.00 0.05 -0.04 1.67 1.83 1pgoA1 ARG 407 HD2 0.19 -0.04 -0.04 -0.04 3.22 3.29 1pgoA1 ARG 407 HD3 0.18 -0.02 -0.02 -0.04 3.22 3.32 1pgoA1 ALA 408 H 0.11 0.73 -0.06 -0.55 8.40 8.64 1pgoA1 ALA 408 HA 0.29 -0.00 0.33 -0.75 4.34 4.20 1pgoA1 ALA 408 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1pgoA1 ILE 409 H 0.14 0.52 -0.15 -0.55 8.25 8.21 1pgoA1 ILE 409 HA 0.21 -0.01 0.34 -0.75 4.18 3.96 1pgoA1 ILE 409 HB 0.02 0.11 0.12 -0.04 1.89 2.09 1pgoA1 ILE 409 HG12 0.29 -0.10 -0.08 -0.04 1.49 1.56 1pgoA1 ILE 409 HG13 0.22 0.03 0.03 -0.04 1.21 1.44 1pgoA1 ILE 409 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 1pgoA1 ILE 409 HD13 -0.11 -0.00 -0.11 -0.04 0.88 0.61 1pgoA1 SER 410 H 0.09 0.59 -0.11 -0.55 8.46 8.49 1pgoA1 SER 410 HA 0.05 -0.01 0.37 -0.75 4.49 4.15 1pgoA1 SER 410 HB2 0.09 0.06 0.16 -0.04 3.95 4.22 1pgoA1 SER 410 HB3 0.05 -0.04 0.05 -0.04 3.93 3.94 1pgoA1 THR 411 H 0.17 0.58 -0.16 -0.55 8.28 8.32 1pgoA1 THR 411 HA 0.06 0.03 0.45 -0.75 4.39 4.18 1pgoA1 THR 411 HB 0.31 0.09 0.18 -0.04 4.32 4.86 1pgoA1 THR 411 HG23 -0.27 -0.02 -0.05 -0.04 1.22 0.84 1pgoA1 GLY 412 H 0.18 0.57 -0.06 -0.55 8.43 8.58 1pgoA1 GLY 412 HA2 0.05 -0.03 0.29 -0.51 4.01 3.80 1pgoA1 GLY 412 HA3 0.10 0.05 0.34 -0.51 4.01 3.98 1pgoA1 VAL 413 H 0.07 0.62 -0.11 -0.55 8.24 8.27 1pgoA1 VAL 413 HA 0.03 -0.02 0.31 -0.75 4.13 3.70 1pgoA1 VAL 413 HB 0.04 0.12 0.16 -0.04 2.12 2.40 1pgoA1 VAL 413 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1pgoA1 VAL 413 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 1pgoA1 GLN 414 H 0.03 0.54 -0.12 -0.55 8.47 8.37 1pgoA1 GLN 414 HA 0.01 0.01 0.59 -0.75 4.36 4.21 1pgoA1 GLN 414 HB2 0.02 0.12 0.23 -0.04 2.15 2.47 1pgoA1 GLN 414 HB3 0.01 -0.04 0.08 -0.04 2.02 2.02 1pgoA1 GLN 414 HG2 0.02 0.09 0.08 -0.04 2.40 2.56 1pgoA1 GLN 414 HG3 0.02 -0.08 0.03 -0.04 2.39 2.32 1pgoA1 GLN 414 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1pgoA1 GLN 414 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1pgoA1 ALA 415 H 0.01 0.53 -0.07 -0.55 8.40 8.32 1pgoA1 ALA 415 HA -0.01 0.10 0.52 -0.75 4.34 4.20 1pgoA1 ALA 415 HB3 -0.02 -0.04 0.04 -0.04 1.41 1.35 1pgoA1 GLY 416 H -0.01 0.31 -0.31 -0.55 8.43 7.88 1pgoA1 GLY 416 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1pgoA1 GLY 416 HA3 -0.02 0.07 0.50 -0.51 4.01 4.05 1pgoA1 ILE 417 H -0.04 0.39 -0.03 -0.55 8.25 8.02 1pgoA1 ILE 417 HA -0.20 0.16 0.60 -0.75 4.18 3.99 1pgoA1 ILE 417 HB -0.08 -0.09 0.07 -0.04 1.89 1.75 1pgoA1 ILE 417 HG12 -0.20 -0.11 -0.09 -0.04 1.49 1.06 1pgoA1 ILE 417 HG13 -0.63 0.03 -0.09 -0.04 1.21 0.48 1pgoA1 ILE 417 HG23 -0.26 -0.01 -0.25 -0.04 0.93 0.37 1pgoA1 ILE 417 HD13 -0.15 0.02 -0.28 -0.04 0.88 0.44 1pgoA1 PRO 418 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1pgoA1 PRO 418 HB2 0.05 -0.07 0.02 -0.04 2.28 2.24 1pgoA1 PRO 418 HB3 0.04 0.08 0.08 -0.04 2.02 2.17 1pgoA1 PRO 418 HG2 0.22 -0.05 0.14 -0.04 2.03 2.30 1pgoA1 PRO 418 HG3 0.14 0.06 0.09 -0.04 2.03 2.27 1pgoA1 PRO 418 HD2 -0.06 0.08 0.28 -0.04 3.68 3.95 1pgoA1 PRO 418 HD3 0.03 0.29 0.17 -0.04 3.65 4.09 1pgoA1 MET 419 H 0.02 0.16 0.06 -0.55 8.47 8.17 1pgoA1 MET 419 HA -0.08 0.19 0.70 -0.75 4.52 4.58 1pgoA1 MET 419 HB2 0.07 0.07 0.10 -0.04 2.15 2.35 1pgoA1 MET 419 HB3 0.03 -0.24 0.13 -0.04 2.03 1.91 1pgoA1 MET 419 HG2 -0.23 -0.03 -0.09 -0.04 2.63 2.23 1pgoA1 MET 419 HG3 -0.04 0.20 -0.60 -0.04 2.56 2.09 1pgoA1 MET 419 HE3 0.07 0.06 -0.03 -0.04 2.10 2.16 1pgoA1 PRO 420 HA 0.07 0.10 0.28 -0.51 4.44 4.38 1pgoA1 PRO 420 HB2 0.07 -0.04 0.03 -0.04 2.28 2.29 1pgoA1 PRO 420 HB3 0.08 0.06 0.03 -0.04 2.02 2.16 1pgoA1 PRO 420 HG2 0.05 0.11 0.00 -0.04 2.03 2.15 1pgoA1 PRO 420 HG3 0.04 0.08 0.02 -0.04 2.03 2.13 1pgoA1 PRO 420 HD2 0.01 0.12 -0.04 -0.04 3.68 3.73 1pgoA1 PRO 420 HD3 0.02 0.14 -0.32 -0.04 3.65 3.45 1pgoA1 CYS 421 H 0.07 0.19 -0.17 -0.55 8.50 8.04 1pgoA1 CYS 421 HA 0.14 0.03 0.37 -0.75 4.58 4.37 1pgoA1 CYS 421 HB2 0.11 0.06 -0.04 -0.04 2.97 3.05 1pgoA1 CYS 421 HB3 0.17 0.02 -0.03 -0.04 2.97 3.08 1pgoA1 PHE 422 H 0.23 0.14 -0.22 -0.55 8.34 7.93 1pgoA1 PHE 422 HA 0.25 0.04 0.35 -0.75 4.62 4.50 1pgoA1 PHE 422 HB2 0.13 0.07 0.09 -0.04 3.15 3.39 1pgoA1 PHE 422 HB3 0.20 0.03 -0.04 -0.04 3.06 3.21 1pgoA1 PHE 422 HD2 0.13 -0.04 -0.12 -0.04 7.28 7.21 1pgoA1 PHE 422 HE2 0.05 0.01 -0.07 -0.04 7.38 7.34 1pgoA1 PHE 422 HZ 0.04 0.02 -0.07 -0.04 7.32 7.27 1pgoA1 THR 423 H 0.21 0.60 -0.18 -0.55 8.28 8.37 1pgoA1 THR 423 HA 0.09 0.05 0.37 -0.75 4.39 4.14 1pgoA1 THR 423 HB 0.07 -0.02 -0.01 -0.04 4.32 4.31 1pgoA1 THR 423 HG23 0.10 0.01 -0.01 -0.04 1.22 1.28 1pgoA1 THR 424 H 0.15 0.57 0.01 -0.55 8.28 8.45 1pgoA1 THR 424 HA 0.12 0.07 0.35 -0.75 4.39 4.18 1pgoA1 THR 424 HB 0.12 -0.11 -0.26 -0.04 4.32 4.03 1pgoA1 THR 424 HG23 0.10 0.02 -0.01 -0.04 1.22 1.29 1pgoA1 ALA 425 H 0.24 0.55 -0.19 -0.55 8.40 8.46 1pgoA1 ALA 425 HA 0.30 -0.06 0.32 -0.75 4.34 4.15 1pgoA1 ALA 425 HB3 0.41 0.04 0.16 -0.04 1.41 1.98 1pgoA1 LEU 426 H 0.14 0.46 -0.19 -0.55 8.37 8.24 1pgoA1 LEU 426 HA -0.58 -0.01 0.28 -0.75 4.35 3.29 1pgoA1 LEU 426 HB2 -0.39 0.16 0.14 -0.04 1.64 1.50 1pgoA1 LEU 426 HB3 -0.26 0.07 -0.02 -0.04 1.64 1.39 1pgoA1 LEU 426 HG -1.75 -0.02 -0.06 -0.04 1.64 -0.22 1pgoA1 LEU 426 HD13 -0.32 0.00 -0.07 -0.04 0.93 0.51 1pgoA1 LEU 426 HD23 -1.01 -0.02 -0.00 -0.04 0.89 -0.18 1pgoA1 SER 427 H 0.05 0.65 -0.07 -0.55 8.46 8.54 1pgoA1 SER 427 HA 0.00 0.01 0.35 -0.75 4.49 4.10 1pgoA1 SER 427 HB2 0.12 0.05 0.21 -0.04 3.95 4.28 1pgoA1 SER 427 HB3 0.06 -0.04 0.03 -0.04 3.93 3.93 1pgoA1 PHE 428 H 0.29 0.73 -0.08 -0.55 8.34 8.73 1pgoA1 PHE 428 HA 0.08 0.02 0.34 -0.75 4.62 4.31 1pgoA1 PHE 428 HB2 0.09 -0.06 0.09 -0.04 3.15 3.24 1pgoA1 PHE 428 HB3 0.14 0.12 0.16 -0.04 3.06 3.44 1pgoA1 PHE 428 HD2 0.11 0.02 -0.02 -0.04 7.28 7.34 1pgoA1 PHE 428 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.28 1pgoA1 PHE 428 HZ -0.25 0.00 -0.04 -0.04 7.32 6.99 1pgoA1 TYR 429 H 0.37 0.68 -0.05 -0.55 8.29 8.73 1pgoA1 TYR 429 HA 0.03 -0.05 0.40 -0.75 4.56 4.18 1pgoA1 TYR 429 HB2 0.38 -0.01 0.11 -0.04 3.06 3.50 1pgoA1 TYR 429 HB3 -0.05 0.14 0.21 -0.04 2.98 3.24 1pgoA1 TYR 429 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.13 1pgoA1 TYR 429 HE2 0.11 0.00 -0.05 -0.04 6.85 6.87 1pgoA1 ASP 430 H 0.03 0.72 -0.04 -0.55 8.40 8.56 1pgoA1 ASP 430 HA -0.13 -0.00 0.36 -0.75 4.63 4.10 1pgoA1 ASP 430 HB2 -0.04 0.10 0.12 -0.04 2.71 2.86 1pgoA1 ASP 430 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.64 1pgoA1 GLY 431 H -0.07 0.34 -0.39 -0.55 8.43 7.76 1pgoA1 GLY 431 HA2 -0.09 -0.02 0.40 -0.51 4.01 3.79 1pgoA1 GLY 431 HA3 -0.07 -0.02 0.35 -0.51 4.01 3.76 1pgoA1 TYR 432 H -0.23 0.65 0.03 -0.55 8.29 8.19 1pgoA1 TYR 432 HA -0.21 0.04 0.33 -0.75 4.56 3.96 1pgoA1 TYR 432 HB2 -0.95 -0.01 0.12 -0.04 3.06 2.17 1pgoA1 TYR 432 HB3 -0.46 0.04 0.15 -0.04 2.98 2.68 1pgoA1 TYR 432 HD2 -0.14 0.02 -0.08 -0.04 7.15 6.92 1pgoA1 TYR 432 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.75 1pgoA1 ARG 433 H -0.22 0.53 -0.05 -0.55 8.46 8.17 1pgoA1 ARG 433 HA -0.20 -0.03 0.34 -0.75 4.34 3.70 1pgoA1 ARG 433 HB2 -0.19 0.10 -0.15 -0.04 1.90 1.61 1pgoA1 ARG 433 HB3 -0.22 -0.09 0.07 -0.04 1.80 1.52 1pgoA1 ARG 433 HG2 -0.40 -0.08 -0.01 -0.04 1.67 1.14 1pgoA1 ARG 433 HG3 -0.89 0.14 0.02 -0.04 1.67 0.91 1pgoA1 ARG 433 HD2 -0.41 -0.09 -0.12 -0.04 3.22 2.55 1pgoA1 ARG 433 HD3 -0.25 0.05 -0.03 -0.04 3.22 2.94 1pgoA1 HIS 434 H 0.01 0.37 -0.62 -0.55 8.41 7.63 1pgoA1 HIS 434 HA -0.10 -0.02 0.73 -0.75 4.63 4.49 1pgoA1 HIS 434 HB2 -0.09 0.20 0.13 -0.04 3.26 3.46 1pgoA1 HIS 434 HB3 -0.07 0.02 -0.12 -0.04 3.20 2.99 1pgoA1 HIS 434 HD2 -0.05 0.05 0.08 -0.04 6.97 7.01 1pgoA1 HIS 434 HE1 -0.06 -0.07 -0.00 -0.04 7.75 7.57 1pgoA1 ALA 435 H -0.09 0.12 0.20 -0.55 8.40 8.08 1pgoA1 ALA 435 HA -0.07 0.10 0.43 -0.75 4.34 4.05 1pgoA1 ALA 435 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 1pgoA1 MET 436 H 0.03 0.11 -0.06 -0.55 8.47 8.00 1pgoA1 MET 436 HA 0.00 0.14 0.86 -0.75 4.52 4.77 1pgoA1 MET 436 HB2 0.00 0.01 -0.05 -0.04 2.15 2.06 1pgoA1 MET 436 HB3 0.02 -0.02 0.11 -0.04 2.03 2.09 1pgoA1 MET 436 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.54 1pgoA1 MET 436 HG3 0.01 -0.01 -0.18 -0.04 2.56 2.34 1pgoA1 MET 436 HE3 -0.00 0.03 0.00 -0.04 2.10 2.09 1pgoA1 LEU 437 H -0.00 0.18 0.17 -0.55 8.37 8.17 1pgoA1 LEU 437 HA -0.05 0.26 0.85 -0.75 4.35 4.66 1pgoA1 LEU 437 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 1pgoA1 LEU 437 HB3 -0.03 -0.09 0.05 -0.04 1.64 1.53 1pgoA1 LEU 437 HG -0.01 0.17 -0.21 -0.04 1.64 1.55 1pgoA1 LEU 437 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 1pgoA1 LEU 437 HD23 -0.13 0.03 0.09 -0.04 0.89 0.84 1pgoA1 PRO 438 HA -0.02 0.07 0.36 -0.51 4.44 4.34 1pgoA1 PRO 438 HB2 -0.03 0.01 0.16 -0.04 2.28 2.37 1pgoA1 PRO 438 HB3 -0.04 0.08 0.11 -0.04 2.02 2.13 1pgoA1 PRO 438 HG2 -0.03 0.03 0.00 -0.04 2.03 1.98 1pgoA1 PRO 438 HG3 -0.05 0.09 0.06 -0.04 2.03 2.09 1pgoA1 PRO 438 HD2 -0.07 0.15 0.20 -0.04 3.68 3.92 1pgoA1 PRO 438 HD3 -0.08 0.19 0.19 -0.04 3.65 3.91 1pgoA1 ALA 439 H -0.01 0.18 -0.82 -0.55 8.40 7.20 1pgoA1 ALA 439 HA -0.00 0.03 0.33 -0.75 4.34 3.94 1pgoA1 ALA 439 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 1pgoA1 ASN 440 H -0.01 0.30 -0.17 -0.55 8.53 8.11 1pgoA1 ASN 440 HA 0.01 0.08 0.46 -0.75 4.76 4.56 1pgoA1 ASN 440 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 1pgoA1 ASN 440 HB3 0.00 0.05 0.12 -0.04 2.79 2.92 1pgoA1 ASN 440 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1pgoA1 ASN 440 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 1pgoA1 LEU 441 H -0.03 0.49 -0.23 -0.55 8.37 8.06 1pgoA1 LEU 441 HA -0.08 0.03 0.36 -0.75 4.35 3.90 1pgoA1 LEU 441 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.65 1pgoA1 LEU 441 HB3 -0.04 0.17 0.16 -0.04 1.64 1.89 1pgoA1 LEU 441 HG -0.07 -0.01 -0.13 -0.04 1.64 1.39 1pgoA1 LEU 441 HD13 -0.11 -0.02 0.05 -0.04 0.93 0.82 1pgoA1 LEU 441 HD23 -0.05 0.01 0.00 -0.04 0.89 0.81 1pgoA1 ILE 442 H -0.03 0.26 -0.14 -0.55 8.25 7.80 1pgoA1 ILE 442 HA -0.03 0.01 0.33 -0.75 4.18 3.74 1pgoA1 ILE 442 HB -0.00 0.22 0.16 -0.04 1.89 2.22 1pgoA1 ILE 442 HG12 0.01 -0.01 0.03 -0.04 1.49 1.47 1pgoA1 ILE 442 HG13 -0.01 -0.03 0.05 -0.04 1.21 1.18 1pgoA1 ILE 442 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.75 1pgoA1 ILE 442 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 1pgoA1 GLN 443 H -0.02 0.42 -0.22 -0.55 8.47 8.11 1pgoA1 GLN 443 HA 0.02 0.05 0.41 -0.75 4.36 4.09 1pgoA1 GLN 443 HB2 0.02 0.21 0.20 -0.04 2.15 2.53 1pgoA1 GLN 443 HB3 0.12 -0.02 0.02 -0.04 2.02 2.10 1pgoA1 GLN 443 HG2 0.04 0.12 0.04 -0.04 2.40 2.56 1pgoA1 GLN 443 HG3 0.09 -0.03 0.04 -0.04 2.39 2.45 1pgoA1 GLN 443 HE21 0.08 0.04 0.01 -0.04 6.97 7.06 1pgoA1 GLN 443 HE22 0.18 -0.03 0.06 -0.04 7.69 7.86 1pgoA1 ALA 444 H -0.10 0.43 -0.20 -0.55 8.40 7.98 1pgoA1 ALA 444 HA -0.14 0.00 0.33 -0.75 4.34 3.78 1pgoA1 ALA 444 HB3 -0.33 0.05 0.11 -0.04 1.41 1.19 1pgoA1 GLN 445 H -0.20 0.57 -0.08 -0.55 8.47 8.22 1pgoA1 GLN 445 HA -0.32 -0.02 0.36 -0.75 4.36 3.62 1pgoA1 GLN 445 HB2 -0.07 0.15 0.20 -0.04 2.15 2.38 1pgoA1 GLN 445 HB3 0.09 -0.04 0.06 -0.04 2.02 2.09 1pgoA1 GLN 445 HG2 -0.15 -0.04 0.02 -0.04 2.40 2.19 1pgoA1 GLN 445 HG3 -0.17 0.11 0.07 -0.04 2.39 2.37 1pgoA1 GLN 445 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.83 1pgoA1 GLN 445 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.53 1pgoA1 ARG 446 H -0.23 0.72 -0.10 -0.55 8.46 8.30 1pgoA1 ARG 446 HA -0.91 -0.02 0.31 -0.75 4.34 2.96 1pgoA1 ARG 446 HB2 -0.08 0.14 0.16 -0.04 1.90 2.08 1pgoA1 ARG 446 HB3 -0.03 0.00 -0.02 -0.04 1.80 1.71 1pgoA1 ARG 446 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 1pgoA1 ARG 446 HG3 -0.07 0.01 0.03 -0.04 1.67 1.59 1pgoA1 ARG 446 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1pgoA1 ARG 446 HD3 -0.02 -0.05 -0.09 -0.04 3.22 3.02 1pgoA1 ASP 447 H -0.05 0.51 -0.34 -0.55 8.40 7.98 1pgoA1 ASP 447 HA 0.23 -0.13 0.34 -0.75 4.63 4.31 1pgoA1 ASP 447 HB2 0.42 0.14 -0.05 -0.04 2.71 3.18 1pgoA1 ASP 447 HB3 0.44 0.09 0.08 -0.04 2.70 3.27 1pgoA1 TYR 448 H -0.17 0.56 -0.07 -0.55 8.29 8.06 1pgoA1 TYR 448 HA 0.04 -0.04 0.45 -0.75 4.56 4.25 1pgoA1 TYR 448 HB2 -1.12 0.06 0.11 -0.04 3.06 2.06 1pgoA1 TYR 448 HB3 -0.37 0.06 0.26 -0.04 2.98 2.90 1pgoA1 TYR 448 HD2 -0.36 0.05 -0.29 -0.04 7.15 6.51 1pgoA1 TYR 448 HE2 0.05 0.02 -0.09 -0.04 6.85 6.79 1pgoA1 PHE 449 H -0.10 0.59 0.14 -0.55 8.34 8.42 1pgoA1 PHE 449 HA 0.22 0.07 0.44 -0.75 4.62 4.60 1pgoA1 PHE 449 HB2 0.05 -0.02 0.08 -0.04 3.15 3.23 1pgoA1 PHE 449 HB3 0.03 -0.06 0.09 -0.04 3.06 3.08 1pgoA1 PHE 449 HD2 -0.03 -0.01 -0.18 -0.04 7.28 7.01 1pgoA1 PHE 449 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.25 1pgoA1 PHE 449 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 1pgoA1 GLY 450 H -0.20 0.30 -0.32 -0.55 8.43 7.67 1pgoA1 GLY 450 HA2 0.04 0.20 1.01 -0.51 4.01 4.74 1pgoA1 GLY 450 HA3 -0.13 -0.04 0.34 -0.51 4.01 3.68 1pgoA1 ALA 451 H 0.07 0.36 -0.18 -0.55 8.40 8.11 1pgoA1 ALA 451 HA 0.14 0.19 0.43 -0.75 4.34 4.35 1pgoA1 ALA 451 HB3 -0.23 0.02 -0.00 -0.04 1.41 1.16 1pgoA1 HIS 452 H 0.11 0.29 -0.40 -0.55 8.41 7.86 1pgoA1 HIS 452 HA 0.00 0.05 -0.07 -0.75 4.63 3.86 1pgoA1 HIS 452 HB2 -0.00 -0.06 -0.21 -0.04 3.26 2.95 1pgoA1 HIS 452 HB3 0.01 0.00 0.07 -0.04 3.20 3.25 1pgoA1 HIS 452 HD2 -0.09 -0.02 0.05 -0.04 6.97 6.87 1pgoA1 HIS 452 HE1 0.02 -0.05 0.02 -0.04 7.75 7.69 1pgoA1 THR 453 H 0.27 0.07 -0.31 -0.55 8.28 7.76 1pgoA1 THR 453 HA 0.24 0.07 0.44 -0.75 4.39 4.39 1pgoA1 THR 453 HB 0.20 -0.11 -0.08 -0.04 4.32 4.29 1pgoA1 THR 453 HG23 0.10 -0.01 -0.22 -0.04 1.22 1.05 1pgoA1 TYR 454 H -0.14 0.56 0.39 -0.55 8.29 8.55 1pgoA1 TYR 454 HA 0.26 0.15 0.76 -0.75 4.56 4.98 1pgoA1 TYR 454 HB2 0.11 -0.01 0.04 -0.04 3.06 3.15 1pgoA1 TYR 454 HB3 0.17 0.07 -0.30 -0.04 2.98 2.88 1pgoA1 TYR 454 HD2 0.15 0.08 -0.33 -0.04 7.15 7.01 1pgoA1 TYR 454 HE2 0.02 -0.13 -0.17 -0.04 6.85 6.53 1pgoA1 GLU 455 H 0.15 0.19 0.19 -0.55 8.60 8.59 1pgoA1 GLU 455 HA -0.29 0.26 1.06 -0.75 4.29 4.56 1pgoA1 GLU 455 HB2 -0.45 0.06 0.13 -0.04 2.09 1.79 1pgoA1 GLU 455 HB3 -1.25 0.00 -0.17 -0.04 1.99 0.53 1pgoA1 GLU 455 HG2 -0.05 -0.09 0.03 -0.04 2.34 2.19 1pgoA1 GLU 455 HG3 -0.11 0.15 -0.18 -0.04 2.34 2.16 1pgoA1 LEU 456 H -0.09 0.25 0.14 -0.55 8.37 8.13 1pgoA1 LEU 456 HA 0.08 0.02 0.71 -0.75 4.35 4.41 1pgoA1 LEU 456 HB2 -0.02 0.18 0.15 -0.04 1.64 1.91 1pgoA1 LEU 456 HB3 0.01 -0.10 0.12 -0.04 1.64 1.63 1pgoA1 LEU 456 HG 0.08 -0.03 -0.07 -0.04 1.64 1.58 1pgoA1 LEU 456 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1pgoA1 LEU 456 HD23 0.14 -0.00 -0.02 -0.04 0.89 0.96 1pgoA1 LEU 457 H 0.02 0.06 0.14 -0.55 8.37 8.05 1pgoA1 LEU 457 HA -0.00 0.08 0.40 -0.75 4.35 4.07 1pgoA1 LEU 457 HB2 0.01 -0.03 0.18 -0.04 1.64 1.75 1pgoA1 LEU 457 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.59 1pgoA1 LEU 457 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 1pgoA1 LEU 457 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1pgoA1 LEU 457 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1pgoA1 ALA 458 H -0.01 0.02 -0.05 -0.55 8.40 7.82 1pgoA1 ALA 458 HA -0.01 0.13 0.66 -0.75 4.34 4.37 1pgoA1 ALA 458 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 1pgoA1 LYS 459 H -0.02 0.10 0.07 -0.55 8.42 8.01 1pgoA1 LYS 459 HA -0.03 0.04 0.30 -0.75 4.32 3.88 1pgoA1 LYS 459 HB2 -0.04 0.17 0.24 -0.04 1.87 2.19 1pgoA1 LYS 459 HB3 -0.05 -0.05 0.18 -0.04 1.79 1.84 1pgoA1 LYS 459 HG2 -0.02 0.02 0.01 -0.04 1.46 1.42 1pgoA1 LYS 459 HG3 -0.02 -0.09 -0.20 -0.04 1.46 1.10 1pgoA1 LYS 459 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.55 1pgoA1 LYS 459 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1pgoA1 LYS 459 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1pgoA1 LYS 459 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1pgoA1 PRO 460 HA -0.12 0.07 0.52 -0.51 4.44 4.41 1pgoA1 PRO 460 HB2 -0.02 -0.03 0.00 -0.04 2.28 2.19 1pgoA1 PRO 460 HB3 -0.03 0.02 0.05 -0.04 2.02 2.01 1pgoA1 PRO 460 HG2 -0.02 0.00 0.05 -0.04 2.03 2.02 1pgoA1 PRO 460 HG3 -0.03 0.23 -0.06 -0.04 2.03 2.13 1pgoA1 PRO 460 HD2 -0.02 0.04 0.15 -0.04 3.68 3.80 1pgoA1 PRO 460 HD3 -0.03 -0.08 -0.08 -0.04 3.65 3.43 1pgoA1 GLY 461 H -0.23 0.17 -0.00 -0.55 8.43 7.82 1pgoA1 GLY 461 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1pgoA1 GLY 461 HA3 -0.03 0.18 0.80 -0.51 4.01 4.46 1pgoA1 GLN 462 H -0.14 0.28 -0.17 -0.55 8.47 7.89 1pgoA1 GLN 462 HA -0.02 0.06 0.48 -0.75 4.36 4.13 1pgoA1 GLN 462 HB2 -0.12 0.03 0.12 -0.04 2.15 2.15 1pgoA1 GLN 462 HB3 -0.08 0.02 -0.05 -0.04 2.02 1.88 1pgoA1 GLN 462 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.33 1pgoA1 GLN 462 HG3 -0.05 -0.00 -0.01 -0.04 2.39 2.29 1pgoA1 GLN 462 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1pgoA1 GLN 462 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1pgoA1 PHE 463 H 0.15 0.16 0.19 -0.55 8.34 8.28 1pgoA1 PHE 463 HA -0.09 0.30 0.97 -0.75 4.62 5.04 1pgoA1 PHE 463 HB2 -0.02 -0.04 0.14 -0.04 3.15 3.19 1pgoA1 PHE 463 HB3 -0.03 0.02 -0.03 -0.04 3.06 2.98 1pgoA1 PHE 463 HD2 0.00 0.03 -0.19 -0.04 7.28 7.07 1pgoA1 PHE 463 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 1pgoA1 PHE 463 HZ 0.02 -0.04 -0.08 -0.04 7.32 7.18 1pgoA1 ILE 464 H -0.34 0.80 0.39 -0.55 8.25 8.54 1pgoA1 ILE 464 HA -0.14 0.13 0.74 -0.75 4.18 4.15 1pgoA1 ILE 464 HB -1.16 -0.01 0.00 -0.04 1.89 0.68 1pgoA1 ILE 464 HG12 -0.16 -0.03 -0.07 -0.04 1.49 1.19 1pgoA1 ILE 464 HG13 -0.17 0.02 -0.24 -0.04 1.21 0.78 1pgoA1 ILE 464 HG23 -0.21 -0.02 -0.22 -0.04 0.93 0.44 1pgoA1 ILE 464 HD13 -0.25 0.04 0.01 -0.04 0.88 0.64 1pgoA1 HIS 465 H -0.01 0.26 0.14 -0.55 8.41 8.26 1pgoA1 HIS 465 HA 0.07 0.10 0.79 -0.75 4.63 4.84 1pgoA1 HIS 465 HB2 0.05 0.11 0.10 -0.04 3.26 3.48 1pgoA1 HIS 465 HB3 0.00 -0.05 0.15 -0.04 3.20 3.27 1pgoA1 HIS 465 HD2 0.01 -0.08 -0.11 -0.04 6.97 6.75 1pgoA1 HIS 465 HE1 0.14 0.05 0.15 -0.04 7.75 8.05 1pgoA1 THR 466 H 0.07 0.12 -0.02 -0.55 8.28 7.90 1pgoA1 THR 466 HA -0.37 0.12 0.68 -0.75 4.39 4.07 1pgoA1 THR 466 HB -1.68 -0.03 -0.13 -0.04 4.32 2.44 1pgoA1 THR 466 HG23 -0.98 0.03 -0.16 -0.04 1.22 0.07 1pgoA1 ASN 467 H -0.34 0.20 0.04 -0.55 8.53 7.89 1pgoA1 ASN 467 HA -0.17 0.13 0.77 -0.75 4.76 4.74 1pgoA1 ASN 467 HB2 -0.01 0.05 0.08 -0.04 2.88 2.96 1pgoA1 ASN 467 HB3 -0.00 -0.00 0.19 -0.04 2.79 2.93 1pgoA1 ASN 467 HD21 0.09 0.19 0.09 -0.04 7.03 7.36 1pgoA1 ASN 467 HD22 0.14 -0.06 0.09 -0.04 7.74 7.87 1pgoA1 TRP 468 H 0.02 0.25 -0.06 -0.55 7.97 7.63 1pgoA1 TRP 468 HA -0.24 0.14 0.48 -0.75 4.62 4.24 1pgoA1 TRP 468 HB2 -0.89 0.01 0.02 -0.04 3.23 2.33 1pgoA1 TRP 468 HB3 -0.19 0.02 -0.06 -0.04 3.23 2.96 1pgoA1 TRP 468 HD1 -0.21 0.14 -0.04 -0.04 7.22 7.07 1pgoA1 TRP 468 HE1 0.03 -0.02 -0.13 -0.04 10.20 10.04 1pgoA1 TRP 468 HE3 -0.00 0.02 -0.06 -0.04 7.59 7.51 1pgoA1 TRP 468 HZ2 -0.27 0.00 -0.05 -0.04 7.44 7.08 1pgoA1 TRP 468 HZ3 -0.05 -0.00 -0.05 -0.04 7.13 6.99 1pgoA1 TRP 468 HH2 -0.20 -0.01 -0.05 -0.04 7.19 6.89 1pgoA1 THR 469 H -0.09 0.05 -0.01 -0.55 8.28 7.67 1pgoA1 THR 469 HA -0.07 0.03 0.27 -0.75 4.39 3.86 1pgoA1 THR 469 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 1pgoA1 THR 469 HG23 0.04 0.01 -0.06 -0.04 1.22 1.16 1pgoA1 GLY 470 H 0.06 0.19 -0.41 -0.55 8.43 7.73 1pgoA1 GLY 470 HA2 0.08 0.18 0.76 -0.51 4.01 4.52 1pgoA1 GLY 470 HA3 0.05 -0.03 0.16 -0.51 4.01 3.69 1pgoA1 HIS 471 H 0.13 0.25 -0.12 -0.55 8.41 8.11 1pgoA1 HIS 471 HA -0.03 0.12 0.67 -0.75 4.63 4.64 1pgoA1 HIS 471 HB2 -0.02 0.07 0.00 -0.04 3.26 3.27 1pgoA1 HIS 471 HB3 -0.02 -0.03 0.23 -0.04 3.20 3.34 1pgoA1 HIS 471 HD2 -0.08 -0.04 0.03 -0.04 6.97 6.84 1pgoA1 HIS 471 HE1 -0.14 -0.11 0.10 -0.04 7.75 7.56 1pgoA1 GLY 472 H -0.04 0.10 -0.23 -0.55 8.43 7.71 1pgoA1 GLY 472 HA2 -0.04 -0.00 0.29 -0.51 4.01 3.75 1pgoA1 GLY 472 HA3 -0.01 0.21 0.79 -0.51 4.01 4.48 1pgoA1 GLY 473 H -0.01 0.16 -0.01 -0.55 8.43 8.03 1pgoA1 GLY 473 HA2 0.01 0.25 0.52 -0.51 4.01 4.28 1pgoA1 GLY 473 HA3 0.02 0.08 0.11 -0.51 4.01 3.70