============================================================================= 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 1.216 24.117 42.525 -99.200 -91.000 PHE 26 1.000 0.827 17.550 40.214 -99.200 -91.000 PHE 31 1.000 16.243 6.438 47.595 -99.200 -91.000 PHE 41 1.000 10.985 16.631 52.579 -99.200 -91.000 HIS 55 0.900 12.933 4.563 55.153 -99.200 -91.000 PHE 83 1.000 20.766 8.170 42.891 -99.200 -91.000 TYR 105 0.840 26.713 21.676 24.751 -99.200 -91.000 PHE 122 1.000 18.361 12.162 30.850 -99.200 -91.000 TYR 136 0.840 6.264 29.758 48.620 -99.200 -91.000 TRP 149 1.040 5.752 18.968 26.557 -99.200 -91.000 TRP6 149 1.020 6.167 20.101 28.590 -99.200 -91.000 HIS 151 0.900 3.225 9.844 29.061 -99.200 -91.000 PHE 156 1.000 9.305 18.981 34.699 -99.200 -91.000 TRP 172 1.040 10.225 19.184 24.450 -99.200 -91.000 TRP6 172 1.020 10.856 17.577 26.059 -99.200 -91.000 HIS 180 0.900 20.265 19.655 31.777 -99.200 -91.000 PHE 181 1.000 23.783 25.573 23.884 -99.200 -91.000 HIS 186 0.900 18.911 31.633 33.854 -99.200 -91.000 TYR 191 0.840 29.009 33.491 35.734 -99.200 -91.000 TYR 201 0.840 29.336 49.542 43.961 -99.200 -91.000 HIS 202 0.900 35.344 50.549 40.207 -99.200 -91.000 HIS 212 0.900 28.673 52.100 49.923 -99.200 -91.000 PHE 219 1.000 22.471 50.022 41.305 -99.200 -91.000 TRP 222 1.040 19.305 54.176 37.805 -99.200 -91.000 TRP6 222 1.020 21.513 53.402 37.447 -99.200 -91.000 PHE 230 1.000 15.943 38.505 42.264 -99.200 -91.000 PHE 241 1.000 21.885 43.367 55.623 -99.200 -91.000 HIS 248 0.900 25.639 51.995 54.137 -99.200 -91.000 TRP 265 1.040 30.777 24.400 31.700 -99.200 -91.000 TRP6 265 1.020 28.994 23.445 32.985 -99.200 -91.000 TYR 273 0.840 29.123 24.739 18.882 -99.200 -91.000 PHE 285 1.000 38.684 35.596 29.447 -99.200 -91.000 PHE 311 1.000 31.176 64.292 36.103 -99.200 -91.000 PHE 318 1.000 29.136 59.965 34.192 -99.200 -91.000 TYR 327 0.840 17.169 49.912 28.035 -99.200 -91.000 TYR 334 0.840 19.319 39.803 28.549 -99.200 -91.000 PHE 338 1.000 17.076 35.277 23.631 -99.200 -91.000 PHE 348 1.000 24.842 21.318 19.536 -99.200 -91.000 TRP 350 1.040 18.862 20.943 19.957 -99.200 -91.000 TRP6 350 1.020 20.206 22.401 21.243 -99.200 -91.000 TYR 354 0.840 15.501 31.333 18.287 -99.200 -91.000 TRP 361 1.040 15.870 32.130 29.977 -99.200 -91.000 TRP6 361 1.020 17.351 32.883 28.303 -99.200 -91.000 PHE 371 1.000 16.277 43.721 27.881 -99.200 -91.000 PHE 379 1.000 13.685 36.601 19.319 -99.200 -91.000 PHE 393 1.000 11.434 48.379 23.434 -99.200 -91.000 PHE 394 1.000 14.713 44.447 22.155 -99.200 -91.000 TRP 405 1.040 26.931 51.913 25.536 -99.200 -91.000 TRP6 405 1.020 26.184 50.833 23.589 -99.200 -91.000 PHE 422 1.000 28.681 50.405 31.810 -99.200 -91.000 PHE 428 1.000 27.760 42.109 18.543 -99.200 -91.000 TYR 429 0.840 25.007 50.083 17.974 -99.200 -91.000 TYR 432 0.840 24.818 42.729 13.954 -99.200 -91.000 HIS 434 0.900 31.843 50.820 11.255 -99.200 -91.000 TYR 448 0.840 53.696 39.713 2.661 -99.200 -91.000 PHE 449 1.000 50.497 35.448 8.792 -99.200 -91.000 HIS 452 0.900 46.451 30.511 6.284 -99.200 -91.000 TYR 454 0.840 43.277 37.884 -1.999 -99.200 -91.000 PHE 463 1.000 37.806 31.157 -0.699 -99.200 -91.000 HIS 465 0.900 49.476 32.999 -2.458 -99.200 -91.000 TRP 468 1.040 50.146 39.201 -0.747 -99.200 -91.000 TRP6 468 1.020 48.815 41.150 -0.716 -99.200 -91.000 HIS 471 0.900 53.429 44.194 -8.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pgqA1 ALA 1 HA 0.01 0.03 -0.42 -0.75 4.34 3.20 1pgqA1 ALA 1 HB3 0.00 -0.05 0.02 -0.04 1.41 1.34 1pgqA1 GLN 2 H 0.02 0.37 0.12 -0.55 8.47 8.43 1pgqA1 GLN 2 HA 0.01 0.03 0.45 -0.75 4.36 4.10 1pgqA1 GLN 2 HB2 0.01 0.06 -0.33 -0.04 2.15 1.85 1pgqA1 GLN 2 HB3 0.02 -0.08 -0.12 -0.04 2.02 1.79 1pgqA1 GLN 2 HG2 0.01 -0.06 0.09 -0.04 2.40 2.40 1pgqA1 GLN 2 HG3 0.01 0.14 0.17 -0.04 2.39 2.66 1pgqA1 GLN 2 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1pgqA1 GLN 2 HE22 0.01 0.00 -0.07 -0.04 7.69 7.60 1pgqA1 ALA 3 H 0.02 0.54 0.23 -0.55 8.40 8.65 1pgqA1 ALA 3 HA 0.05 0.02 0.49 -0.75 4.34 4.14 1pgqA1 ALA 3 HB3 0.04 -0.01 -0.11 -0.04 1.41 1.28 1pgqA1 ASP 4 H 0.08 0.36 0.34 -0.55 8.40 8.64 1pgqA1 ASP 4 HA 0.06 0.08 0.59 -0.75 4.63 4.60 1pgqA1 ASP 4 HB2 0.19 0.00 0.18 -0.04 2.71 3.04 1pgqA1 ASP 4 HB3 0.15 -0.00 0.02 -0.04 2.70 2.82 1pgqA1 ILE 5 H 0.06 0.34 0.14 -0.55 8.25 8.24 1pgqA1 ILE 5 HA 0.02 0.28 0.76 -0.75 4.18 4.49 1pgqA1 ILE 5 HB -0.01 0.08 -0.24 -0.04 1.89 1.67 1pgqA1 ILE 5 HG12 0.02 -0.06 -0.25 -0.04 1.49 1.16 1pgqA1 ILE 5 HG13 0.03 0.16 -0.04 -0.04 1.21 1.31 1pgqA1 ILE 5 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.71 1pgqA1 ILE 5 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.70 1pgqA1 ALA 6 H 0.02 0.63 0.39 -0.55 8.40 8.89 1pgqA1 ALA 6 HA 0.04 0.25 1.00 -0.75 4.34 4.87 1pgqA1 ALA 6 HB3 0.02 -0.02 0.04 -0.04 1.41 1.42 1pgqA1 LEU 7 H 0.04 0.48 0.25 -0.55 8.37 8.60 1pgqA1 LEU 7 HA -0.01 0.15 0.92 -0.75 4.35 4.65 1pgqA1 LEU 7 HB2 -0.01 0.08 -0.20 -0.04 1.64 1.48 1pgqA1 LEU 7 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.56 1pgqA1 LEU 7 HG -0.04 -0.02 -0.14 -0.04 1.64 1.40 1pgqA1 LEU 7 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1pgqA1 LEU 7 HD23 -0.08 -0.04 -0.46 -0.04 0.89 0.26 1pgqA1 ILE 8 H -0.07 0.78 0.27 -0.55 8.25 8.69 1pgqA1 ILE 8 HA -0.06 0.27 0.75 -0.75 4.18 4.39 1pgqA1 ILE 8 HB -0.34 -0.05 0.16 -0.04 1.89 1.62 1pgqA1 ILE 8 HG12 0.13 -0.00 -0.19 -0.04 1.49 1.39 1pgqA1 ILE 8 HG13 -0.07 0.09 -0.12 -0.04 1.21 1.07 1pgqA1 ILE 8 HG23 -0.46 -0.04 -0.22 -0.04 0.93 0.17 1pgqA1 ILE 8 HD13 -0.24 0.00 -0.11 -0.04 0.88 0.49 1pgqA1 GLY 9 H -0.15 0.49 0.21 -0.55 8.43 8.43 1pgqA1 GLY 9 HA2 -0.11 -0.13 0.28 -0.51 4.01 3.54 1pgqA1 GLY 9 HA3 -0.09 0.32 0.85 -0.51 4.01 4.58 1pgqA1 LEU 10 H -0.15 0.06 0.12 -0.55 8.37 7.86 1pgqA1 LEU 10 HA -0.26 0.22 0.47 -0.75 4.35 4.02 1pgqA1 LEU 10 HB2 -0.18 -0.10 0.08 -0.04 1.64 1.40 1pgqA1 LEU 10 HB3 -0.30 0.09 0.12 -0.04 1.64 1.51 1pgqA1 LEU 10 HG -0.21 -0.01 -0.14 -0.04 1.64 1.24 1pgqA1 LEU 10 HD13 -0.17 0.00 -0.29 -0.04 0.93 0.44 1pgqA1 LEU 10 HD23 -0.44 0.03 -0.21 -0.04 0.89 0.23 1pgqA1 ALA 11 H -0.11 0.25 -0.37 -0.55 8.40 7.63 1pgqA1 ALA 11 HA -0.07 0.18 0.63 -0.75 4.34 4.32 1pgqA1 ALA 11 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1pgqA1 VAL 12 H -0.05 0.16 0.14 -0.55 8.24 7.94 1pgqA1 VAL 12 HA -0.06 0.15 0.19 -0.75 4.13 3.65 1pgqA1 VAL 12 HB -0.03 -0.03 0.05 -0.04 2.12 2.06 1pgqA1 VAL 12 HG13 -0.02 0.04 0.04 -0.04 0.97 0.98 1pgqA1 VAL 12 HG23 -0.03 0.01 0.12 -0.04 0.95 1.01 1pgqA1 MET 13 H -0.05 0.02 -0.13 -0.55 8.47 7.76 1pgqA1 MET 13 HA -0.05 0.08 0.22 -0.75 4.52 4.02 1pgqA1 MET 13 HB2 -0.04 -0.07 0.03 -0.04 2.15 2.03 1pgqA1 MET 13 HB3 -0.05 -0.02 -0.02 -0.04 2.03 1.91 1pgqA1 MET 13 HG2 -0.03 0.01 -0.12 -0.04 2.63 2.45 1pgqA1 MET 13 HG3 -0.05 0.10 -0.18 -0.04 2.56 2.39 1pgqA1 MET 13 HE3 -0.02 0.00 -0.14 -0.04 2.10 1.90 1pgqA1 GLY 14 H -0.09 0.02 -0.26 -0.55 8.43 7.55 1pgqA1 GLY 14 HA2 -0.09 0.03 0.39 -0.51 4.01 3.83 1pgqA1 GLY 14 HA3 -0.12 0.46 0.40 -0.51 4.01 4.24 1pgqA1 GLN 15 H -0.17 0.51 -0.12 -0.55 8.47 8.15 1pgqA1 GLN 15 HA -0.36 0.01 0.25 -0.75 4.36 3.51 1pgqA1 GLN 15 HB2 -0.10 0.03 0.08 -0.04 2.15 2.12 1pgqA1 GLN 15 HB3 0.03 0.03 -0.09 -0.04 2.02 1.95 1pgqA1 GLN 15 HG2 -1.18 -0.01 -0.05 -0.04 2.40 1.11 1pgqA1 GLN 15 HG3 -0.42 -0.03 -0.15 -0.04 2.39 1.75 1pgqA1 GLN 15 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 1pgqA1 GLN 15 HE22 0.26 0.02 -0.04 -0.04 7.69 7.89 1pgqA1 ASN 16 H -0.06 0.58 -0.06 -0.55 8.53 8.45 1pgqA1 ASN 16 HA -0.03 0.05 0.31 -0.75 4.76 4.34 1pgqA1 ASN 16 HB2 -0.07 -0.02 0.03 -0.04 2.88 2.78 1pgqA1 ASN 16 HB3 -0.11 0.05 -0.11 -0.04 2.79 2.58 1pgqA1 ASN 16 HD21 -0.04 -0.09 -0.09 -0.04 7.03 6.77 1pgqA1 ASN 16 HD22 -0.05 -0.11 -0.17 -0.04 7.74 7.37 1pgqA1 LEU 17 H -0.06 0.30 -0.41 -0.55 8.37 7.66 1pgqA1 LEU 17 HA -0.06 0.26 0.36 -0.75 4.35 4.16 1pgqA1 LEU 17 HB2 -0.08 0.14 0.11 -0.04 1.64 1.78 1pgqA1 LEU 17 HB3 -0.07 -0.04 0.01 -0.04 1.64 1.50 1pgqA1 LEU 17 HG -0.12 0.04 -0.11 -0.04 1.64 1.40 1pgqA1 LEU 17 HD13 -0.11 0.05 -0.04 -0.04 0.93 0.78 1pgqA1 LEU 17 HD23 -0.13 -0.04 -0.13 -0.04 0.89 0.55 1pgqA1 ILE 18 H -0.02 0.58 -0.01 -0.55 8.25 8.26 1pgqA1 ILE 18 HA 0.04 -0.02 0.32 -0.75 4.18 3.77 1pgqA1 ILE 18 HB 0.14 0.10 0.10 -0.04 1.89 2.20 1pgqA1 ILE 18 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.38 1pgqA1 ILE 18 HG13 -0.02 0.06 -0.01 -0.04 1.21 1.21 1pgqA1 ILE 18 HG23 0.26 -0.02 -0.18 -0.04 0.93 0.95 1pgqA1 ILE 18 HD13 -0.07 -0.04 -0.16 -0.04 0.88 0.57 1pgqA1 LEU 19 H 0.10 0.54 -0.28 -0.55 8.37 8.19 1pgqA1 LEU 19 HA 0.08 -0.04 0.43 -0.75 4.35 4.06 1pgqA1 LEU 19 HB2 0.08 0.17 0.13 -0.04 1.64 1.98 1pgqA1 LEU 19 HB3 0.01 0.08 0.02 -0.04 1.64 1.72 1pgqA1 LEU 19 HG 0.03 0.03 0.00 -0.04 1.64 1.66 1pgqA1 LEU 19 HD13 0.09 0.00 -0.10 -0.04 0.93 0.89 1pgqA1 LEU 19 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 1pgqA1 ASN 20 H 0.01 0.54 -0.02 -0.55 8.53 8.51 1pgqA1 ASN 20 HA 0.12 0.01 0.44 -0.75 4.76 4.58 1pgqA1 ASN 20 HB2 -0.04 0.24 0.27 -0.04 2.88 3.31 1pgqA1 ASN 20 HB3 -0.02 -0.01 0.19 -0.04 2.79 2.91 1pgqA1 ASN 20 HD21 -0.01 0.16 -0.23 -0.04 7.03 6.91 1pgqA1 ASN 20 HD22 -0.04 0.22 -0.29 -0.04 7.74 7.59 1pgqA1 MET 21 H 0.06 0.43 -0.33 -0.55 8.47 8.09 1pgqA1 MET 21 HA 0.18 0.05 0.26 -0.75 4.52 4.26 1pgqA1 MET 21 HB2 0.08 0.09 0.11 -0.04 2.15 2.39 1pgqA1 MET 21 HB3 0.11 -0.07 -0.11 -0.04 2.03 1.91 1pgqA1 MET 21 HG2 -0.08 0.01 -0.11 -0.04 2.63 2.41 1pgqA1 MET 21 HG3 -0.03 0.23 -0.13 -0.04 2.56 2.59 1pgqA1 MET 21 HE3 -0.01 -0.03 -0.25 -0.04 2.10 1.77 1pgqA1 ASN 22 H 0.13 0.55 0.03 -0.55 8.53 8.69 1pgqA1 ASN 22 HA 0.12 0.30 0.54 -0.75 4.76 4.96 1pgqA1 ASN 22 HB2 0.08 -0.06 0.19 -0.04 2.88 3.05 1pgqA1 ASN 22 HB3 0.07 0.21 0.28 -0.04 2.79 3.30 1pgqA1 ASN 22 HD21 0.01 -0.08 0.01 -0.04 7.03 6.92 1pgqA1 ASN 22 HD22 0.03 0.16 -0.19 -0.04 7.74 7.70 1pgqA1 ASP 23 H 0.11 0.61 -0.10 -0.55 8.40 8.48 1pgqA1 ASP 23 HA 0.02 -0.07 0.34 -0.75 4.63 4.16 1pgqA1 ASP 23 HB2 0.17 0.27 0.10 -0.04 2.71 3.20 1pgqA1 ASP 23 HB3 -0.00 -0.07 0.08 -0.04 2.70 2.66 1pgqA1 HIS 24 H 0.32 0.48 -0.45 -0.55 8.41 8.21 1pgqA1 HIS 24 HA 0.00 0.10 0.86 -0.75 4.63 4.84 1pgqA1 HIS 24 HB2 0.34 0.07 0.07 -0.04 3.26 3.70 1pgqA1 HIS 24 HB3 0.20 -0.10 0.12 -0.04 3.20 3.38 1pgqA1 HIS 24 HD2 0.10 -0.10 -0.02 -0.04 6.97 6.91 1pgqA1 HIS 24 HE1 0.09 -0.03 -0.02 -0.04 7.75 7.74 1pgqA1 GLY 25 H -0.02 0.44 -0.27 -0.55 8.43 8.04 1pgqA1 GLY 25 HA2 -0.10 -0.01 0.31 -0.51 4.01 3.70 1pgqA1 GLY 25 HA3 -0.23 -0.02 0.44 -0.51 4.01 3.70 1pgqA1 PHE 26 H 0.09 0.41 0.06 -0.55 8.34 8.34 1pgqA1 PHE 26 HA 0.03 0.13 0.78 -0.75 4.62 4.81 1pgqA1 PHE 26 HB2 0.05 -0.04 -0.23 -0.04 3.15 2.89 1pgqA1 PHE 26 HB3 0.04 -0.08 -0.11 -0.04 3.06 2.87 1pgqA1 PHE 26 HD2 0.05 0.08 -0.07 -0.04 7.28 7.30 1pgqA1 PHE 26 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 1pgqA1 PHE 26 HZ 0.03 -0.01 -0.24 -0.04 7.32 7.06 1pgqA1 VAL 27 H 0.12 0.19 0.13 -0.55 8.24 8.13 1pgqA1 VAL 27 HA 0.07 0.09 0.59 -0.75 4.13 4.13 1pgqA1 VAL 27 HB 0.06 -0.01 0.32 -0.04 2.12 2.46 1pgqA1 VAL 27 HG13 0.04 0.05 -0.12 -0.04 0.97 0.90 1pgqA1 VAL 27 HG23 0.03 0.02 0.03 -0.04 0.95 0.98 1pgqA1 VAL 28 H 0.08 0.18 0.13 -0.55 8.24 8.08 1pgqA1 VAL 28 HA 0.07 0.38 0.99 -0.75 4.13 4.82 1pgqA1 VAL 28 HB 0.10 -0.06 0.05 -0.04 2.12 2.16 1pgqA1 VAL 28 HG13 0.06 0.00 -0.24 -0.04 0.97 0.75 1pgqA1 VAL 28 HG23 0.10 0.06 -0.19 -0.04 0.95 0.87 1pgqA1 CYS 29 H 0.05 0.52 0.28 -0.55 8.50 8.81 1pgqA1 CYS 29 HA 0.06 0.21 0.71 -0.75 4.58 4.81 1pgqA1 CYS 29 HB2 0.04 0.05 -0.01 -0.04 2.97 3.00 1pgqA1 CYS 29 HB3 0.04 -0.00 0.13 -0.04 2.97 3.10 1pgqA1 ALA 30 H 0.10 0.66 0.33 -0.55 8.40 8.93 1pgqA1 ALA 30 HA 0.07 0.13 0.82 -0.75 4.34 4.61 1pgqA1 ALA 30 HB3 0.14 -0.01 0.05 -0.04 1.41 1.56 1pgqA1 PHE 31 H 0.05 0.67 0.40 -0.55 8.34 8.90 1pgqA1 PHE 31 HA -0.03 0.19 0.57 -0.75 4.62 4.59 1pgqA1 PHE 31 HB2 -0.02 0.09 -0.22 -0.04 3.15 2.96 1pgqA1 PHE 31 HB3 -0.06 -0.03 -0.12 -0.04 3.06 2.81 1pgqA1 PHE 31 HD2 -0.03 0.06 -0.17 -0.04 7.28 7.09 1pgqA1 PHE 31 HE2 0.18 -0.02 -0.30 -0.04 7.38 7.20 1pgqA1 PHE 31 HZ 0.11 0.01 -0.10 -0.04 7.32 7.30 1pgqA1 ASN 32 H -1.49 0.44 0.11 -0.55 8.53 7.04 1pgqA1 ASN 32 HA -0.33 -0.01 0.54 -0.75 4.76 4.21 1pgqA1 ASN 32 HB2 -0.23 0.10 -0.20 -0.04 2.88 2.50 1pgqA1 ASN 32 HB3 -0.26 0.07 -0.24 -0.04 2.79 2.32 1pgqA1 ASN 32 HD21 -0.08 -0.02 0.01 -0.04 7.03 6.90 1pgqA1 ASN 32 HD22 -0.13 0.34 -0.30 -0.04 7.74 7.61 1pgqA1 ARG 33 H -0.08 0.09 0.07 -0.55 8.46 7.99 1pgqA1 ARG 33 HA 0.06 0.13 0.43 -0.75 4.34 4.21 1pgqA1 ARG 33 HB2 0.23 0.03 0.09 -0.04 1.90 2.21 1pgqA1 ARG 33 HB3 0.04 -0.09 0.16 -0.04 1.80 1.87 1pgqA1 ARG 33 HG2 0.02 0.03 -0.21 -0.04 1.67 1.47 1pgqA1 ARG 33 HG3 0.04 0.06 -0.01 -0.04 1.67 1.72 1pgqA1 ARG 33 HD2 0.09 -0.00 0.01 -0.04 3.22 3.27 1pgqA1 ARG 33 HD3 0.05 -0.06 0.02 -0.04 3.22 3.19 1pgqA1 THR 34 H -0.05 0.08 -0.06 -0.55 8.28 7.70 1pgqA1 THR 34 HA -0.01 0.21 0.86 -0.75 4.39 4.69 1pgqA1 THR 34 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1pgqA1 THR 34 HG23 -0.00 0.03 0.01 -0.04 1.22 1.22 1pgqA1 VAL 35 H -0.02 0.50 -0.09 -0.55 8.24 8.09 1pgqA1 VAL 35 HA -0.13 0.02 0.29 -0.75 4.13 3.56 1pgqA1 VAL 35 HB 0.06 0.13 0.14 -0.04 2.12 2.41 1pgqA1 VAL 35 HG13 0.13 0.00 -0.04 -0.04 0.97 1.02 1pgqA1 VAL 35 HG23 0.16 0.04 0.11 -0.04 0.95 1.22 1pgqA1 SER 36 H 0.02 0.07 -0.45 -0.55 8.46 7.54 1pgqA1 SER 36 HA 0.06 0.12 0.41 -0.75 4.49 4.33 1pgqA1 SER 36 HB2 0.01 0.02 -0.02 -0.04 3.95 3.91 1pgqA1 SER 36 HB3 0.03 0.07 0.05 -0.04 3.93 4.03 1pgqA1 LYS 37 H -0.02 0.45 -0.05 -0.55 8.42 8.24 1pgqA1 LYS 37 HA 0.00 0.03 0.26 -0.75 4.32 3.86 1pgqA1 LYS 37 HB2 -0.05 0.11 0.17 -0.04 1.87 2.06 1pgqA1 LYS 37 HB3 -0.08 -0.04 -0.03 -0.04 1.79 1.60 1pgqA1 LYS 37 HG2 -0.02 0.00 0.06 -0.04 1.46 1.46 1pgqA1 LYS 37 HG3 -0.06 -0.04 0.04 -0.04 1.46 1.36 1pgqA1 LYS 37 HD2 -0.11 0.09 0.07 -0.04 1.69 1.69 1pgqA1 LYS 37 HD3 -0.02 -0.08 0.14 -0.04 1.68 1.67 1pgqA1 LYS 37 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1pgqA1 LYS 37 HE3 -0.05 0.01 0.07 -0.04 2.99 2.97 1pgqA1 VAL 38 H -0.05 0.23 -0.56 -0.55 8.24 7.31 1pgqA1 VAL 38 HA 0.03 0.00 0.28 -0.75 4.13 3.69 1pgqA1 VAL 38 HB -0.13 0.21 0.12 -0.04 2.12 2.28 1pgqA1 VAL 38 HG13 -0.05 0.05 -0.10 -0.04 0.97 0.82 1pgqA1 VAL 38 HG23 -0.17 -0.02 -0.08 -0.04 0.95 0.64 1pgqA1 ASP 39 H 0.04 0.32 -0.06 -0.55 8.40 8.16 1pgqA1 ASP 39 HA 0.06 0.05 0.28 -0.75 4.63 4.27 1pgqA1 ASP 39 HB2 0.08 0.11 0.20 -0.04 2.71 3.07 1pgqA1 ASP 39 HB3 0.08 -0.01 -0.03 -0.04 2.70 2.70 1pgqA1 ASP 40 H 0.06 0.46 -0.17 -0.55 8.40 8.20 1pgqA1 ASP 40 HA 0.05 0.04 0.38 -0.75 4.63 4.34 1pgqA1 ASP 40 HB2 0.04 -0.01 -0.01 -0.04 2.71 2.69 1pgqA1 ASP 40 HB3 0.05 0.09 0.14 -0.04 2.70 2.94 1pgqA1 PHE 41 H 0.18 0.60 -0.08 -0.55 8.34 8.49 1pgqA1 PHE 41 HA -0.01 -0.12 0.33 -0.75 4.62 4.06 1pgqA1 PHE 41 HB2 -0.03 0.01 0.13 -0.04 3.15 3.23 1pgqA1 PHE 41 HB3 -0.03 0.24 0.16 -0.04 3.06 3.39 1pgqA1 PHE 41 HD2 -0.02 -0.03 -0.04 -0.04 7.28 7.15 1pgqA1 PHE 41 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 1pgqA1 PHE 41 HZ -0.01 0.10 -0.08 -0.04 7.32 7.28 1pgqA1 LEU 42 H 0.08 0.51 -0.21 -0.55 8.37 8.20 1pgqA1 LEU 42 HA -0.21 0.03 0.19 -0.75 4.35 3.60 1pgqA1 LEU 42 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 1pgqA1 LEU 42 HB3 -0.02 0.02 -0.10 -0.04 1.64 1.49 1pgqA1 LEU 42 HG 0.05 -0.01 -0.07 -0.04 1.64 1.57 1pgqA1 LEU 42 HD13 0.01 -0.05 -0.19 -0.04 0.93 0.66 1pgqA1 LEU 42 HD23 -0.03 -0.00 -0.20 -0.04 0.89 0.61 1pgqA1 ALA 43 H 0.01 0.46 -0.15 -0.55 8.40 8.16 1pgqA1 ALA 43 HA -0.02 0.05 0.62 -0.75 4.34 4.24 1pgqA1 ALA 43 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1pgqA1 ASN 44 H -0.00 0.40 -0.15 -0.55 8.53 8.24 1pgqA1 ASN 44 HA -0.01 0.14 0.64 -0.75 4.76 4.78 1pgqA1 ASN 44 HB2 0.05 0.06 0.12 -0.04 2.88 3.06 1pgqA1 ASN 44 HB3 0.03 -0.07 0.14 -0.04 2.79 2.85 1pgqA1 ASN 44 HD21 0.02 -0.07 0.00 -0.04 7.03 6.95 1pgqA1 ASN 44 HD22 0.04 0.12 0.07 -0.04 7.74 7.93 1pgqA1 GLU 45 H 0.05 0.02 0.13 -0.55 8.60 8.26 1pgqA1 GLU 45 HA -0.01 0.05 0.20 -0.75 4.29 3.77 1pgqA1 GLU 45 HB2 0.23 -0.04 0.05 -0.04 2.09 2.29 1pgqA1 GLU 45 HB3 0.10 0.04 -0.05 -0.04 1.99 2.05 1pgqA1 GLU 45 HG2 0.12 -0.03 -0.01 -0.04 2.34 2.38 1pgqA1 GLU 45 HG3 0.06 0.03 0.05 -0.04 2.34 2.44 1pgqA1 ALA 46 H -0.39 0.56 -0.27 -0.55 8.40 7.75 1pgqA1 ALA 46 HA -0.28 0.13 0.71 -0.75 4.34 4.14 1pgqA1 ALA 46 HB3 -0.93 -0.04 -0.11 -0.04 1.41 0.29 1pgqA1 LYS 47 H -0.12 0.60 -0.23 -0.55 8.42 8.12 1pgqA1 LYS 47 HA -0.07 0.04 0.49 -0.75 4.32 4.02 1pgqA1 LYS 47 HB2 -0.05 0.30 0.09 -0.04 1.87 2.17 1pgqA1 LYS 47 HB3 -0.04 -0.05 0.15 -0.04 1.79 1.81 1pgqA1 LYS 47 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 1pgqA1 LYS 47 HG3 -0.03 -0.05 -0.10 -0.04 1.46 1.24 1pgqA1 LYS 47 HD2 -0.03 -0.07 0.12 -0.04 1.69 1.67 1pgqA1 LYS 47 HD3 -0.03 0.08 0.16 -0.04 1.68 1.85 1pgqA1 LYS 47 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 1pgqA1 LYS 47 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 1pgqA1 GLY 48 H -0.05 0.15 0.27 -0.55 8.43 8.25 1pgqA1 GLY 48 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 1pgqA1 GLY 48 HA3 -0.03 0.06 0.40 -0.51 4.01 3.93 1pgqA1 THR 49 H -0.07 0.52 -0.23 -0.55 8.28 7.94 1pgqA1 THR 49 HA -0.02 0.13 0.65 -0.75 4.39 4.39 1pgqA1 THR 49 HB -0.03 -0.10 0.17 -0.04 4.32 4.32 1pgqA1 THR 49 HG23 -0.07 0.03 -0.07 -0.04 1.22 1.07 1pgqA1 LYS 50 H -0.00 0.14 0.14 -0.55 8.42 8.14 1pgqA1 LYS 50 HA -0.01 0.16 0.54 -0.75 4.32 4.26 1pgqA1 LYS 50 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1pgqA1 LYS 50 HB3 0.01 -0.01 0.13 -0.04 1.79 1.87 1pgqA1 LYS 50 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 1pgqA1 LYS 50 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.42 1pgqA1 LYS 50 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.68 1pgqA1 LYS 50 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1pgqA1 LYS 50 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1pgqA1 LYS 50 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1pgqA1 VAL 51 H -0.02 0.03 -0.38 -0.55 8.24 7.32 1pgqA1 VAL 51 HA 0.03 -0.02 0.46 -0.75 4.13 3.84 1pgqA1 VAL 51 HB 0.06 0.14 0.09 -0.04 2.12 2.37 1pgqA1 VAL 51 HG13 0.03 -0.04 0.03 -0.04 0.97 0.95 1pgqA1 VAL 51 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 1pgqA1 LEU 52 H 0.04 0.51 0.35 -0.55 8.37 8.72 1pgqA1 LEU 52 HA 0.02 0.15 0.63 -0.75 4.35 4.39 1pgqA1 LEU 52 HB2 0.04 -0.11 0.00 -0.04 1.64 1.53 1pgqA1 LEU 52 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 1pgqA1 LEU 52 HG 0.03 0.01 -0.07 -0.04 1.64 1.57 1pgqA1 LEU 52 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1pgqA1 LEU 52 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 1pgqA1 GLY 53 H 0.03 0.26 0.15 -0.55 8.43 8.32 1pgqA1 GLY 53 HA2 0.05 0.13 1.06 -0.51 4.01 4.75 1pgqA1 GLY 53 HA3 0.00 0.01 0.29 -0.51 4.01 3.81 1pgqA1 ALA 54 H 0.09 0.60 0.25 -0.55 8.40 8.79 1pgqA1 ALA 54 HA 0.07 0.17 0.80 -0.75 4.34 4.63 1pgqA1 ALA 54 HB3 0.09 -0.01 0.06 -0.04 1.41 1.51 1pgqA1 HIS 55 H 0.19 0.13 0.18 -0.55 8.41 8.36 1pgqA1 HIS 55 HA 0.24 0.21 0.96 -0.75 4.63 5.28 1pgqA1 HIS 55 HB2 0.08 0.02 0.07 -0.04 3.26 3.39 1pgqA1 HIS 55 HB3 0.09 -0.01 0.18 -0.04 3.20 3.42 1pgqA1 HIS 55 HD2 0.07 -0.09 0.02 -0.04 6.97 6.92 1pgqA1 HIS 55 HE1 0.05 0.04 -0.08 -0.04 7.75 7.72 1pgqA1 SER 56 H 0.10 0.28 0.13 -0.55 8.46 8.42 1pgqA1 SER 56 HA 0.13 0.14 0.49 -0.75 4.49 4.50 1pgqA1 SER 56 HB2 0.01 -0.03 0.11 -0.04 3.95 3.99 1pgqA1 SER 56 HB3 0.08 0.24 0.06 -0.04 3.93 4.27 1pgqA1 LEU 57 H -0.20 0.23 0.11 -0.55 8.37 7.96 1pgqA1 LEU 57 HA -0.69 0.08 0.41 -0.75 4.35 3.40 1pgqA1 LEU 57 HB2 -0.08 -0.02 0.15 -0.04 1.64 1.65 1pgqA1 LEU 57 HB3 -0.09 0.15 -0.06 -0.04 1.64 1.61 1pgqA1 LEU 57 HG -0.20 -0.07 -0.02 -0.04 1.64 1.31 1pgqA1 LEU 57 HD13 0.21 0.01 -0.01 -0.04 0.93 1.10 1pgqA1 LEU 57 HD23 0.08 0.03 -0.07 -0.04 0.89 0.88 1pgqA1 GLU 58 H -0.08 0.08 -0.12 -0.55 8.60 7.94 1pgqA1 GLU 58 HA -0.05 0.17 0.25 -0.75 4.29 3.91 1pgqA1 GLU 58 HB2 -0.02 -0.05 -0.01 -0.04 2.09 1.97 1pgqA1 GLU 58 HB3 -0.02 0.13 -0.00 -0.04 1.99 2.06 1pgqA1 GLU 58 HG2 -0.01 0.10 -0.01 -0.04 2.34 2.38 1pgqA1 GLU 58 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 1pgqA1 GLU 59 H -0.05 -0.04 -0.32 -0.55 8.60 7.65 1pgqA1 GLU 59 HA -0.00 0.15 0.47 -0.75 4.29 4.15 1pgqA1 GLU 59 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 1pgqA1 GLU 59 HB3 0.01 -0.09 0.21 -0.04 1.99 2.08 1pgqA1 GLU 59 HG2 0.04 0.08 -0.09 -0.04 2.34 2.32 1pgqA1 GLU 59 HG3 0.04 0.09 0.03 -0.04 2.34 2.45 1pgqA1 MET 60 H -0.14 0.47 -0.01 -0.55 8.47 8.24 1pgqA1 MET 60 HA -0.02 -0.01 0.23 -0.75 4.52 3.97 1pgqA1 MET 60 HB2 -0.20 -0.12 0.03 -0.04 2.15 1.82 1pgqA1 MET 60 HB3 -0.26 0.14 0.14 -0.04 2.03 2.01 1pgqA1 MET 60 HG2 -0.03 0.10 -0.27 -0.04 2.63 2.39 1pgqA1 MET 60 HG3 0.02 -0.00 -0.14 -0.04 2.56 2.39 1pgqA1 MET 60 HE3 -0.10 0.01 -0.12 -0.04 2.10 1.85 1pgqA1 VAL 61 H -0.08 0.49 -0.22 -0.55 8.24 7.88 1pgqA1 VAL 61 HA -0.02 0.00 0.31 -0.75 4.13 3.67 1pgqA1 VAL 61 HB -0.05 0.01 0.05 -0.04 2.12 2.09 1pgqA1 VAL 61 HG13 -0.02 0.08 -0.02 -0.04 0.97 0.98 1pgqA1 VAL 61 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1pgqA1 SER 62 H -0.02 0.36 -0.24 -0.55 8.46 8.01 1pgqA1 SER 62 HA -0.01 0.06 0.49 -0.75 4.49 4.29 1pgqA1 SER 62 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 1pgqA1 SER 62 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1pgqA1 LYS 63 H -0.00 0.32 -0.11 -0.55 8.42 8.08 1pgqA1 LYS 63 HA 0.01 0.12 0.40 -0.75 4.32 4.10 1pgqA1 LYS 63 HB2 0.01 0.10 0.02 -0.04 1.87 1.97 1pgqA1 LYS 63 HB3 0.02 -0.14 0.05 -0.04 1.79 1.68 1pgqA1 LYS 63 HG2 0.01 0.15 -0.09 -0.04 1.46 1.49 1pgqA1 LYS 63 HG3 0.03 -0.16 -0.16 -0.04 1.46 1.13 1pgqA1 LYS 63 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.57 1pgqA1 LYS 63 HD3 0.02 0.12 -0.06 -0.04 1.68 1.72 1pgqA1 LYS 63 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 1pgqA1 LYS 63 HE3 0.03 0.00 -0.07 -0.04 2.99 2.90 1pgqA1 LEU 64 H 0.00 0.22 -0.63 -0.55 8.37 7.41 1pgqA1 LEU 64 HA 0.01 0.15 0.56 -0.75 4.35 4.32 1pgqA1 LEU 64 HB2 -0.00 0.14 0.05 -0.04 1.64 1.79 1pgqA1 LEU 64 HB3 0.00 0.08 -0.00 -0.04 1.64 1.68 1pgqA1 LEU 64 HG 0.00 0.18 -0.06 -0.04 1.64 1.72 1pgqA1 LEU 64 HD13 0.00 -0.06 -0.12 -0.04 0.93 0.71 1pgqA1 LEU 64 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.60 1pgqA1 LYS 65 H 0.01 0.41 0.19 -0.55 8.42 8.48 1pgqA1 LYS 65 HA -0.00 0.07 0.57 -0.75 4.32 4.20 1pgqA1 LYS 65 HB2 0.00 0.06 0.00 -0.04 1.87 1.90 1pgqA1 LYS 65 HB3 -0.01 0.01 0.00 -0.04 1.79 1.76 1pgqA1 LYS 65 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.20 1pgqA1 LYS 65 HG3 0.02 0.08 -0.29 -0.04 1.46 1.22 1pgqA1 LYS 65 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.60 1pgqA1 LYS 65 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1pgqA1 LYS 65 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1pgqA1 LYS 65 HE3 0.01 0.02 -0.16 -0.04 2.99 2.83 1pgqA1 LYS 66 H -0.02 0.11 0.11 -0.55 8.42 8.07 1pgqA1 LYS 66 HA -0.04 -0.01 0.61 -0.75 4.32 4.13 1pgqA1 LYS 66 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 1pgqA1 LYS 66 HB3 -0.05 0.01 0.01 -0.04 1.79 1.72 1pgqA1 LYS 66 HG2 -0.03 -0.10 0.01 -0.04 1.46 1.31 1pgqA1 LYS 66 HG3 -0.02 0.10 -0.14 -0.04 1.46 1.36 1pgqA1 LYS 66 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1pgqA1 LYS 66 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1pgqA1 LYS 66 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1pgqA1 LYS 66 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.91 1pgqA1 PRO 67 HA -0.08 -0.07 0.35 -0.51 4.44 4.14 1pgqA1 PRO 67 HB2 -0.16 0.02 -0.02 -0.04 2.28 2.07 1pgqA1 PRO 67 HB3 -0.14 0.15 -0.01 -0.04 2.02 1.97 1pgqA1 PRO 67 HG2 -0.98 0.00 0.09 -0.04 2.03 1.10 1pgqA1 PRO 67 HG3 -0.35 -0.01 0.05 -0.04 2.03 1.67 1pgqA1 PRO 67 HD2 -0.23 0.09 0.16 -0.04 3.68 3.66 1pgqA1 PRO 67 HD3 -0.24 0.14 0.53 -0.04 3.65 4.04 1pgqA1 ARG 68 H -0.03 0.02 0.13 -0.55 8.46 8.03 1pgqA1 ARG 68 HA -0.01 0.27 0.43 -0.75 4.34 4.28 1pgqA1 ARG 68 HB2 -0.00 -0.13 0.16 -0.04 1.90 1.89 1pgqA1 ARG 68 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 1pgqA1 ARG 68 HG2 -0.01 0.19 -0.10 -0.04 1.67 1.71 1pgqA1 ARG 68 HG3 -0.01 -0.11 0.05 -0.04 1.67 1.56 1pgqA1 ARG 68 HD2 -0.00 -0.11 0.06 -0.04 3.22 3.12 1pgqA1 ARG 68 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.19 1pgqA1 ARG 69 H 0.00 0.29 0.27 -0.55 8.46 8.47 1pgqA1 ARG 69 HA 0.02 0.15 0.87 -0.75 4.34 4.63 1pgqA1 ARG 69 HB2 0.01 0.06 0.29 -0.04 1.90 2.22 1pgqA1 ARG 69 HB3 0.02 -0.12 0.03 -0.04 1.80 1.69 1pgqA1 ARG 69 HG2 -0.00 -0.09 -0.14 -0.04 1.67 1.40 1pgqA1 ARG 69 HG3 -0.02 0.45 0.00 -0.04 1.67 2.06 1pgqA1 ARG 69 HD2 -0.02 -0.19 -0.10 -0.04 3.22 2.86 1pgqA1 ARG 69 HD3 -0.00 -0.03 -0.12 -0.04 3.22 3.03 1pgqA1 ILE 70 H 0.04 0.64 0.29 -0.55 8.25 8.66 1pgqA1 ILE 70 HA 0.02 0.18 0.85 -0.75 4.18 4.47 1pgqA1 ILE 70 HB 0.01 0.06 -0.10 -0.04 1.89 1.82 1pgqA1 ILE 70 HG12 0.00 -0.02 -0.06 -0.04 1.49 1.37 1pgqA1 ILE 70 HG13 -0.00 -0.03 -0.12 -0.04 1.21 1.01 1pgqA1 ILE 70 HG23 0.04 0.01 -0.04 -0.04 0.93 0.90 1pgqA1 ILE 70 HD13 -0.00 -0.04 -0.32 -0.04 0.88 0.48 1pgqA1 ILE 71 H 0.01 0.51 0.26 -0.55 8.25 8.49 1pgqA1 ILE 71 HA 0.05 0.18 0.97 -0.75 4.18 4.63 1pgqA1 ILE 71 HB 0.01 0.02 0.16 -0.04 1.89 2.03 1pgqA1 ILE 71 HG12 0.12 -0.02 -0.10 -0.04 1.49 1.45 1pgqA1 ILE 71 HG13 0.07 0.08 -0.28 -0.04 1.21 1.03 1pgqA1 ILE 71 HG23 -0.00 -0.04 -0.34 -0.04 0.93 0.50 1pgqA1 ILE 71 HD13 0.05 0.01 -0.17 -0.04 0.88 0.72 1pgqA1 LEU 72 H 0.04 0.81 0.37 -0.55 8.37 9.03 1pgqA1 LEU 72 HA -0.08 0.16 0.89 -0.75 4.35 4.56 1pgqA1 LEU 72 HB2 0.09 -0.00 0.35 -0.04 1.64 2.04 1pgqA1 LEU 72 HB3 0.05 -0.11 0.11 -0.04 1.64 1.64 1pgqA1 LEU 72 HG 0.06 0.09 -0.14 -0.04 1.64 1.62 1pgqA1 LEU 72 HD13 0.19 -0.01 -0.06 -0.04 0.93 1.01 1pgqA1 LEU 72 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.63 1pgqA1 LEU 73 H -0.06 0.78 0.12 -0.55 8.37 8.66 1pgqA1 LEU 73 HA 0.00 0.07 0.60 -0.75 4.35 4.26 1pgqA1 LEU 73 HB2 -0.05 0.12 0.04 -0.04 1.64 1.70 1pgqA1 LEU 73 HB3 -0.05 -0.10 0.20 -0.04 1.64 1.65 1pgqA1 LEU 73 HG -0.04 0.05 -0.17 -0.04 1.64 1.44 1pgqA1 LEU 73 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1pgqA1 LEU 73 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 1pgqA1 VAL 74 H 0.02 0.18 -0.27 -0.55 8.24 7.62 1pgqA1 VAL 74 HA 0.01 0.06 0.66 -0.75 4.13 4.11 1pgqA1 VAL 74 HB 0.08 -0.02 -0.04 -0.04 2.12 2.09 1pgqA1 VAL 74 HG13 0.15 0.01 -0.26 -0.04 0.97 0.82 1pgqA1 VAL 74 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.79 1pgqA1 LYS 75 H 0.02 0.14 0.06 -0.55 8.42 8.08 1pgqA1 LYS 75 HA 0.03 0.02 0.42 -0.75 4.32 4.03 1pgqA1 LYS 75 HB2 0.01 -0.01 0.14 -0.04 1.87 1.96 1pgqA1 LYS 75 HB3 0.02 0.02 0.12 -0.04 1.79 1.90 1pgqA1 LYS 75 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 1pgqA1 LYS 75 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1pgqA1 LYS 75 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1pgqA1 LYS 75 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 1pgqA1 LYS 75 HE2 0.01 0.01 0.05 -0.04 2.99 3.01 1pgqA1 LYS 75 HE3 0.02 0.04 0.03 -0.04 2.99 3.03 1pgqA1 ALA 76 H 0.05 0.20 0.22 -0.55 8.40 8.32 1pgqA1 ALA 76 HA 0.05 0.03 0.41 -0.75 4.34 4.07 1pgqA1 ALA 76 HB3 0.07 0.04 -0.34 -0.04 1.41 1.13 1pgqA1 GLY 77 H 0.04 0.03 -0.01 -0.55 8.43 7.94 1pgqA1 GLY 77 HA2 0.02 0.16 0.59 -0.51 4.01 4.27 1pgqA1 GLY 77 HA3 0.03 0.08 0.38 -0.51 4.01 3.99 1pgqA1 GLN 78 H 0.02 0.21 0.15 -0.55 8.47 8.30 1pgqA1 GLN 78 HA 0.00 0.12 0.37 -0.75 4.36 4.10 1pgqA1 GLN 78 HB2 0.00 0.09 0.15 -0.04 2.15 2.35 1pgqA1 GLN 78 HB3 0.01 -0.07 0.19 -0.04 2.02 2.11 1pgqA1 GLN 78 HG2 -0.00 0.07 -0.00 -0.04 2.40 2.42 1pgqA1 GLN 78 HG3 -0.01 -0.02 -0.23 -0.04 2.39 2.09 1pgqA1 GLN 78 HE21 -0.02 0.07 -0.02 -0.04 6.97 6.96 1pgqA1 GLN 78 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.63 1pgqA1 ALA 79 H 0.04 0.05 -0.09 -0.55 8.40 7.85 1pgqA1 ALA 79 HA 0.02 0.08 0.25 -0.75 4.34 3.93 1pgqA1 ALA 79 HB3 0.10 0.02 0.02 -0.04 1.41 1.50 1pgqA1 VAL 80 H 0.08 0.25 -0.47 -0.55 8.24 7.56 1pgqA1 VAL 80 HA 0.20 0.04 0.37 -0.75 4.13 3.99 1pgqA1 VAL 80 HB 0.07 0.13 0.05 -0.04 2.12 2.33 1pgqA1 VAL 80 HG13 0.15 0.01 -0.14 -0.04 0.97 0.95 1pgqA1 VAL 80 HG23 0.10 -0.04 -0.11 -0.04 0.95 0.86 1pgqA1 ASP 81 H 0.03 0.26 0.01 -0.55 8.40 8.16 1pgqA1 ASP 81 HA 0.00 0.05 0.34 -0.75 4.63 4.27 1pgqA1 ASP 81 HB2 -0.01 0.10 0.16 -0.04 2.71 2.93 1pgqA1 ASP 81 HB3 -0.02 0.04 -0.05 -0.04 2.70 2.63 1pgqA1 ASN 82 H 0.00 0.35 -0.26 -0.55 8.53 8.08 1pgqA1 ASN 82 HA -0.05 0.08 0.34 -0.75 4.76 4.38 1pgqA1 ASN 82 HB2 -0.12 0.08 0.06 -0.04 2.88 2.87 1pgqA1 ASN 82 HB3 -0.17 0.01 -0.00 -0.04 2.79 2.58 1pgqA1 ASN 82 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 1pgqA1 ASN 82 HD22 -0.03 -0.07 -0.10 -0.04 7.74 7.50 1pgqA1 PHE 83 H 0.12 0.44 -0.15 -0.55 8.34 8.19 1pgqA1 PHE 83 HA 0.05 -0.00 0.43 -0.75 4.62 4.34 1pgqA1 PHE 83 HB2 0.06 0.13 0.21 -0.04 3.15 3.51 1pgqA1 PHE 83 HB3 0.07 0.01 -0.03 -0.04 3.06 3.07 1pgqA1 PHE 83 HD2 0.07 0.06 -0.00 -0.04 7.28 7.36 1pgqA1 PHE 83 HE2 0.16 -0.05 -0.06 -0.04 7.38 7.39 1pgqA1 PHE 83 HZ 0.11 -0.09 -0.10 -0.04 7.32 7.20 1pgqA1 ILE 84 H 0.14 0.48 -0.18 -0.55 8.25 8.14 1pgqA1 ILE 84 HA 0.11 0.01 0.26 -0.75 4.18 3.80 1pgqA1 ILE 84 HB 0.00 0.13 0.06 -0.04 1.89 2.04 1pgqA1 ILE 84 HG12 0.09 -0.03 -0.08 -0.04 1.49 1.43 1pgqA1 ILE 84 HG13 0.10 0.30 -0.03 -0.04 1.21 1.54 1pgqA1 ILE 84 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 1pgqA1 ILE 84 HD13 -0.12 -0.05 -0.15 -0.04 0.88 0.53 1pgqA1 GLU 85 H 0.03 0.42 -0.31 -0.55 8.60 8.19 1pgqA1 GLU 85 HA 0.00 0.01 0.31 -0.75 4.29 3.85 1pgqA1 GLU 85 HB2 -0.02 0.02 0.21 -0.04 2.09 2.26 1pgqA1 GLU 85 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 1pgqA1 GLU 85 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1pgqA1 GLU 85 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1pgqA1 LYS 86 H 0.01 0.43 -0.07 -0.55 8.42 8.24 1pgqA1 LYS 86 HA 0.01 0.00 0.27 -0.75 4.32 3.85 1pgqA1 LYS 86 HB2 0.07 0.09 0.20 -0.04 1.87 2.19 1pgqA1 LYS 86 HB3 0.07 -0.05 -0.05 -0.04 1.79 1.71 1pgqA1 LYS 86 HG2 -0.01 -0.10 0.01 -0.04 1.46 1.32 1pgqA1 LYS 86 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 1pgqA1 LYS 86 HD2 -0.07 0.00 0.02 -0.04 1.69 1.60 1pgqA1 LYS 86 HD3 -0.18 0.11 -0.06 -0.04 1.68 1.51 1pgqA1 LYS 86 HE2 -0.15 -0.06 -0.03 -0.04 2.99 2.71 1pgqA1 LYS 86 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.89 1pgqA1 LEU 87 H 0.10 0.61 -0.08 -0.55 8.37 8.45 1pgqA1 LEU 87 HA 0.05 -0.07 0.17 -0.75 4.35 3.74 1pgqA1 LEU 87 HB2 0.09 0.06 0.04 -0.04 1.64 1.79 1pgqA1 LEU 87 HB3 0.06 0.01 -0.13 -0.04 1.64 1.55 1pgqA1 LEU 87 HG 0.16 -0.06 -0.01 -0.04 1.64 1.70 1pgqA1 LEU 87 HD13 0.13 -0.03 -0.23 -0.04 0.93 0.75 1pgqA1 LEU 87 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.77 1pgqA1 VAL 88 H 0.03 0.48 -0.19 -0.55 8.24 8.01 1pgqA1 VAL 88 HA 0.03 0.00 0.25 -0.75 4.13 3.66 1pgqA1 VAL 88 HB 0.01 0.08 0.10 -0.04 2.12 2.27 1pgqA1 VAL 88 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.89 1pgqA1 VAL 88 HG23 0.02 0.07 0.02 -0.04 0.95 1.02 1pgqA1 PRO 89 HA 0.01 0.02 0.52 -0.51 4.44 4.47 1pgqA1 PRO 89 HB2 0.01 0.03 0.08 -0.04 2.28 2.35 1pgqA1 PRO 89 HB3 0.00 -0.06 0.06 -0.04 2.02 1.99 1pgqA1 PRO 89 HG2 0.00 -0.03 0.09 -0.04 2.03 2.06 1pgqA1 PRO 89 HG3 0.00 -0.04 0.09 -0.04 2.03 2.04 1pgqA1 PRO 89 HD2 0.02 0.38 -0.04 -0.04 3.68 4.00 1pgqA1 PRO 89 HD3 0.01 0.06 0.13 -0.04 3.65 3.80 1pgqA1 LEU 90 H 0.01 0.26 -0.37 -0.55 8.37 7.73 1pgqA1 LEU 90 HA 0.00 0.01 0.32 -0.75 4.35 3.93 1pgqA1 LEU 90 HB2 0.01 0.22 0.04 -0.04 1.64 1.86 1pgqA1 LEU 90 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 1pgqA1 LEU 90 HG -0.02 -0.15 -0.15 -0.04 1.64 1.28 1pgqA1 LEU 90 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1pgqA1 LEU 90 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1pgqA1 LEU 91 H 0.01 0.54 -0.27 -0.55 8.37 8.11 1pgqA1 LEU 91 HA 0.01 0.15 1.20 -0.75 4.35 4.95 1pgqA1 LEU 91 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1pgqA1 LEU 91 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 1pgqA1 LEU 91 HG 0.02 0.20 -0.22 -0.04 1.64 1.61 1pgqA1 LEU 91 HD13 0.05 -0.05 -0.25 -0.04 0.93 0.64 1pgqA1 LEU 91 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 1pgqA1 ASP 92 H 0.00 0.09 0.16 -0.55 8.40 8.10 1pgqA1 ASP 92 HA 0.00 0.14 0.74 -0.75 4.63 4.76 1pgqA1 ASP 92 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.70 1pgqA1 ASP 92 HB3 -0.00 0.07 0.08 -0.04 2.70 2.81 1pgqA1 ILE 93 H 0.00 0.09 0.16 -0.55 8.25 7.95 1pgqA1 ILE 93 HA 0.02 0.11 0.45 -0.75 4.18 4.00 1pgqA1 ILE 93 HB 0.01 -0.06 0.19 -0.04 1.89 1.99 1pgqA1 ILE 93 HG12 0.01 0.12 0.05 -0.04 1.49 1.63 1pgqA1 ILE 93 HG13 0.01 -0.01 0.06 -0.04 1.21 1.23 1pgqA1 ILE 93 HG23 0.01 0.00 -0.02 -0.04 0.93 0.89 1pgqA1 ILE 93 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 1pgqA1 GLY 94 H 0.02 0.42 0.23 -0.55 8.43 8.56 1pgqA1 GLY 94 HA2 0.03 -0.00 0.38 -0.51 4.01 3.91 1pgqA1 GLY 94 HA3 0.01 0.13 0.80 -0.51 4.01 4.44 1pgqA1 ASP 95 H 0.02 0.40 -0.09 -0.55 8.40 8.18 1pgqA1 ASP 95 HA -0.00 0.10 0.54 -0.75 4.63 4.52 1pgqA1 ASP 95 HB2 0.02 0.10 0.07 -0.04 2.71 2.86 1pgqA1 ASP 95 HB3 0.02 0.02 0.05 -0.04 2.70 2.76 1pgqA1 ILE 96 H 0.02 0.88 0.35 -0.55 8.25 8.95 1pgqA1 ILE 96 HA 0.07 0.36 0.93 -0.75 4.18 4.78 1pgqA1 ILE 96 HB 0.02 0.03 0.14 -0.04 1.89 2.04 1pgqA1 ILE 96 HG12 0.06 -0.14 -0.07 -0.04 1.49 1.30 1pgqA1 ILE 96 HG13 0.04 0.01 -0.44 -0.04 1.21 0.78 1pgqA1 ILE 96 HG23 0.03 -0.03 -0.20 -0.04 0.93 0.68 1pgqA1 ILE 96 HD13 0.06 0.03 -0.08 -0.04 0.88 0.84 1pgqA1 ILE 97 H 0.11 0.51 0.33 -0.55 8.25 8.65 1pgqA1 ILE 97 HA 0.09 0.23 0.93 -0.75 4.18 4.67 1pgqA1 ILE 97 HB 0.35 -0.06 0.04 -0.04 1.89 2.19 1pgqA1 ILE 97 HG12 0.10 0.02 -0.15 -0.04 1.49 1.43 1pgqA1 ILE 97 HG13 0.12 0.04 -0.43 -0.04 1.21 0.90 1pgqA1 ILE 97 HG23 0.22 -0.04 -0.20 -0.04 0.93 0.87 1pgqA1 ILE 97 HD13 0.12 -0.01 -0.15 -0.04 0.88 0.79 1pgqA1 ILE 98 H 0.05 0.65 0.41 -0.55 8.25 8.81 1pgqA1 ILE 98 HA -0.16 0.38 1.04 -0.75 4.18 4.69 1pgqA1 ILE 98 HB 0.11 -0.08 0.10 -0.04 1.89 1.98 1pgqA1 ILE 98 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.23 1pgqA1 ILE 98 HG13 0.02 -0.05 -0.37 -0.04 1.21 0.78 1pgqA1 ILE 98 HG23 0.22 -0.02 -0.15 -0.04 0.93 0.93 1pgqA1 ILE 98 HD13 0.13 0.02 -0.20 -0.04 0.88 0.79 1pgqA1 ASP 99 H -0.21 0.58 0.45 -0.55 8.40 8.67 1pgqA1 ASP 99 HA 0.08 0.10 1.15 -0.75 4.63 5.21 1pgqA1 ASP 99 HB2 0.29 0.02 0.04 -0.04 2.71 3.02 1pgqA1 ASP 99 HB3 0.11 0.01 0.26 -0.04 2.70 3.03 1pgqA1 GLY 100 H 0.06 0.73 0.32 -0.55 8.43 8.99 1pgqA1 GLY 100 HA2 0.06 0.30 0.63 -0.51 4.01 4.49 1pgqA1 GLY 100 HA3 0.03 -0.01 0.26 -0.51 4.01 3.77 1pgqA1 GLY 101 H 0.08 0.05 0.04 -0.55 8.43 8.06 1pgqA1 GLY 101 HA2 0.05 0.01 0.47 -0.51 4.01 4.04 1pgqA1 GLY 101 HA3 0.05 0.04 0.27 -0.51 4.01 3.86 1pgqA1 ASN 102 H 0.07 0.06 0.11 -0.55 8.53 8.22 1pgqA1 ASN 102 HA 0.16 0.16 0.56 -0.75 4.76 4.89 1pgqA1 ASN 102 HB2 0.11 -0.05 0.28 -0.04 2.88 3.19 1pgqA1 ASN 102 HB3 0.14 0.02 0.15 -0.04 2.79 3.06 1pgqA1 ASN 102 HD21 0.02 0.00 0.10 -0.04 7.03 7.11 1pgqA1 ASN 102 HD22 0.04 -0.08 0.17 -0.04 7.74 7.83 1pgqA1 SER 103 H -0.41 0.46 -0.02 -0.55 8.46 7.95 1pgqA1 SER 103 HA -0.04 0.15 0.82 -0.75 4.49 4.67 1pgqA1 SER 103 HB2 -0.76 0.03 -0.06 -0.04 3.95 3.13 1pgqA1 SER 103 HB3 -0.19 -0.07 0.02 -0.04 3.93 3.65 1pgqA1 GLU 104 H -0.19 0.12 0.16 -0.55 8.60 8.14 1pgqA1 GLU 104 HA -0.66 0.11 0.46 -0.75 4.29 3.44 1pgqA1 GLU 104 HB2 -0.38 0.08 0.17 -0.04 2.09 1.91 1pgqA1 GLU 104 HB3 -0.27 -0.13 0.17 -0.04 1.99 1.73 1pgqA1 GLU 104 HG2 -0.36 0.05 0.02 -0.04 2.34 2.01 1pgqA1 GLU 104 HG3 -0.54 -0.09 -0.01 -0.04 2.34 1.65 1pgqA1 TYR 105 H 0.04 0.24 0.13 -0.55 8.29 8.14 1pgqA1 TYR 105 HA 0.05 0.07 0.18 -0.75 4.56 4.11 1pgqA1 TYR 105 HB2 0.21 0.04 0.00 -0.04 3.06 3.27 1pgqA1 TYR 105 HB3 0.15 0.07 -0.00 -0.04 2.98 3.16 1pgqA1 TYR 105 HD2 -0.07 -0.03 -0.10 -0.04 7.15 6.91 1pgqA1 TYR 105 HE2 0.01 0.07 -0.05 -0.04 6.85 6.84 1pgqA1 ARG 106 H -0.58 0.08 -0.26 -0.55 8.46 7.15 1pgqA1 ARG 106 HA -0.17 0.13 0.46 -0.75 4.34 4.01 1pgqA1 ARG 106 HB2 -0.41 -0.05 0.04 -0.04 1.90 1.44 1pgqA1 ARG 106 HB3 -0.21 0.08 -0.03 -0.04 1.80 1.60 1pgqA1 ARG 106 HG2 -0.25 0.07 -0.00 -0.04 1.67 1.45 1pgqA1 ARG 106 HG3 -1.26 -0.08 -0.04 -0.04 1.67 0.25 1pgqA1 ARG 106 HD2 -0.18 0.02 -0.02 -0.04 3.22 3.00 1pgqA1 ARG 106 HD3 -0.06 0.09 -0.02 -0.04 3.22 3.19 1pgqA1 ASP 107 H -0.18 0.16 -0.20 -0.55 8.40 7.64 1pgqA1 ASP 107 HA -0.08 0.09 0.36 -0.75 4.63 4.25 1pgqA1 ASP 107 HB2 -0.10 0.12 0.15 -0.04 2.71 2.84 1pgqA1 ASP 107 HB3 -0.06 0.01 -0.01 -0.04 2.70 2.60 1pgqA1 THR 108 H -0.00 0.39 -0.19 -0.55 8.28 7.93 1pgqA1 THR 108 HA 0.24 0.01 0.31 -0.75 4.39 4.20 1pgqA1 THR 108 HB 0.16 0.15 0.02 -0.04 4.32 4.61 1pgqA1 THR 108 HG23 0.30 0.01 -0.13 -0.04 1.22 1.36 1pgqA1 MET 109 H 0.05 0.39 -0.32 -0.55 8.47 8.04 1pgqA1 MET 109 HA 0.10 -0.10 0.25 -0.75 4.52 4.01 1pgqA1 MET 109 HB2 0.01 0.19 0.19 -0.04 2.15 2.49 1pgqA1 MET 109 HB3 0.05 0.04 -0.01 -0.04 2.03 2.07 1pgqA1 MET 109 HG2 0.12 -0.09 0.06 -0.04 2.63 2.69 1pgqA1 MET 109 HG3 0.11 0.04 0.07 -0.04 2.56 2.74 1pgqA1 MET 109 HE3 0.07 0.03 -0.00 -0.04 2.10 2.15 1pgqA1 ARG 110 H -0.01 0.45 -0.21 -0.55 8.46 8.14 1pgqA1 ARG 110 HA -0.01 0.04 0.37 -0.75 4.34 3.99 1pgqA1 ARG 110 HB2 -0.04 0.05 0.15 -0.04 1.90 2.02 1pgqA1 ARG 110 HB3 -0.05 0.16 0.27 -0.04 1.80 2.14 1pgqA1 ARG 110 HG2 -0.05 -0.00 -0.14 -0.04 1.67 1.44 1pgqA1 ARG 110 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 1pgqA1 ARG 110 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.13 1pgqA1 ARG 110 HD3 -0.06 -0.04 0.02 -0.04 3.22 3.10 1pgqA1 ARG 111 H -0.09 0.65 0.01 -0.55 8.46 8.48 1pgqA1 ARG 111 HA -0.21 -0.00 0.26 -0.75 4.34 3.63 1pgqA1 ARG 111 HB2 -0.36 0.08 0.12 -0.04 1.90 1.70 1pgqA1 ARG 111 HB3 -1.05 -0.01 -0.04 -0.04 1.80 0.66 1pgqA1 ARG 111 HG2 -0.24 -0.01 -0.02 -0.04 1.67 1.36 1pgqA1 ARG 111 HG3 -0.15 0.07 0.02 -0.04 1.67 1.57 1pgqA1 ARG 111 HD2 -0.06 -0.04 -0.24 -0.04 3.22 2.84 1pgqA1 ARG 111 HD3 -0.26 0.01 -0.12 -0.04 3.22 2.80 1pgqA1 CYS 112 H 0.03 0.63 -0.20 -0.55 8.50 8.42 1pgqA1 CYS 112 HA 0.25 -0.05 0.31 -0.75 4.58 4.33 1pgqA1 CYS 112 HB2 0.36 0.00 0.11 -0.04 2.97 3.41 1pgqA1 CYS 112 HB3 0.15 0.16 0.19 -0.04 2.97 3.43 1pgqA1 ARG 113 H 0.04 0.50 -0.04 -0.55 8.46 8.41 1pgqA1 ARG 113 HA 0.05 -0.02 0.37 -0.75 4.34 3.98 1pgqA1 ARG 113 HB2 0.02 0.16 0.28 -0.04 1.90 2.32 1pgqA1 ARG 113 HB3 0.02 -0.03 0.08 -0.04 1.80 1.84 1pgqA1 ARG 113 HG2 0.06 -0.05 0.09 -0.04 1.67 1.73 1pgqA1 ARG 113 HG3 0.06 0.10 0.16 -0.04 1.67 1.95 1pgqA1 ARG 113 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 1pgqA1 ARG 113 HD3 0.04 0.00 0.03 -0.04 3.22 3.25 1pgqA1 ASP 114 H -0.02 0.54 -0.02 -0.55 8.40 8.35 1pgqA1 ASP 114 HA -0.01 -0.00 0.27 -0.75 4.63 4.14 1pgqA1 ASP 114 HB2 -0.07 0.11 0.12 -0.04 2.71 2.83 1pgqA1 ASP 114 HB3 -0.04 -0.03 -0.00 -0.04 2.70 2.59 1pgqA1 LEU 115 H -0.04 0.58 -0.03 -0.55 8.37 8.33 1pgqA1 LEU 115 HA 0.01 0.03 0.52 -0.75 4.35 4.15 1pgqA1 LEU 115 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 1pgqA1 LEU 115 HB3 0.08 0.12 -0.11 -0.04 1.64 1.68 1pgqA1 LEU 115 HG -0.00 0.03 -0.04 -0.04 1.64 1.59 1pgqA1 LEU 115 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.62 1pgqA1 LEU 115 HD23 0.03 -0.03 -0.15 -0.04 0.89 0.70 1pgqA1 LYS 116 H 0.05 0.60 0.05 -0.55 8.42 8.57 1pgqA1 LYS 116 HA 0.06 0.07 0.32 -0.75 4.32 4.01 1pgqA1 LYS 116 HB2 0.08 -0.08 0.16 -0.04 1.87 1.99 1pgqA1 LYS 116 HB3 0.05 0.18 0.22 -0.04 1.79 2.20 1pgqA1 LYS 116 HG2 0.04 0.03 -0.15 -0.04 1.46 1.34 1pgqA1 LYS 116 HG3 0.05 -0.07 0.04 -0.04 1.46 1.44 1pgqA1 LYS 116 HD2 0.07 -0.08 0.01 -0.04 1.69 1.64 1pgqA1 LYS 116 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 1pgqA1 LYS 116 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 1pgqA1 LYS 116 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 1pgqA1 ASP 117 H 0.02 0.48 -0.20 -0.55 8.40 8.16 1pgqA1 ASP 117 HA 0.02 -0.01 0.47 -0.75 4.63 4.36 1pgqA1 ASP 117 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 1pgqA1 ASP 117 HB3 0.01 0.28 0.20 -0.04 2.70 3.14 1pgqA1 LYS 118 H 0.01 0.37 -0.13 -0.55 8.42 8.12 1pgqA1 LYS 118 HA 0.01 0.08 0.63 -0.75 4.32 4.28 1pgqA1 LYS 118 HB2 0.01 0.01 0.20 -0.04 1.87 2.05 1pgqA1 LYS 118 HB3 0.01 -0.02 0.21 -0.04 1.79 1.94 1pgqA1 LYS 118 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1pgqA1 LYS 118 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 1pgqA1 LYS 118 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 1pgqA1 LYS 118 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1pgqA1 LYS 118 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1pgqA1 LYS 118 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1pgqA1 GLY 119 H 0.02 0.39 -0.72 -0.55 8.43 7.59 1pgqA1 GLY 119 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1pgqA1 GLY 119 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 1pgqA1 ILE 120 H 0.04 0.44 -0.41 -0.55 8.25 7.76 1pgqA1 ILE 120 HA 0.05 0.08 0.65 -0.75 4.18 4.21 1pgqA1 ILE 120 HB 0.06 -0.09 -0.03 -0.04 1.89 1.79 1pgqA1 ILE 120 HG12 0.04 0.06 -0.08 -0.04 1.49 1.46 1pgqA1 ILE 120 HG13 0.03 0.14 -0.11 -0.04 1.21 1.23 1pgqA1 ILE 120 HG23 0.09 0.00 -0.32 -0.04 0.93 0.67 1pgqA1 ILE 120 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.80 1pgqA1 LEU 121 H 0.07 0.68 0.17 -0.55 8.37 8.74 1pgqA1 LEU 121 HA 0.11 0.01 0.60 -0.75 4.35 4.31 1pgqA1 LEU 121 HB2 0.07 0.15 0.06 -0.04 1.64 1.87 1pgqA1 LEU 121 HB3 0.07 -0.12 0.03 -0.04 1.64 1.58 1pgqA1 LEU 121 HG 0.04 -0.14 -0.05 -0.04 1.64 1.45 1pgqA1 LEU 121 HD13 0.05 0.02 -0.18 -0.04 0.93 0.78 1pgqA1 LEU 121 HD23 0.06 0.05 -0.20 -0.04 0.89 0.76 1pgqA1 PHE 122 H 0.24 0.17 0.25 -0.55 8.34 8.44 1pgqA1 PHE 122 HA 0.07 0.29 0.96 -0.75 4.62 5.19 1pgqA1 PHE 122 HB2 0.05 0.07 -0.05 -0.04 3.15 3.18 1pgqA1 PHE 122 HB3 0.06 -0.09 0.11 -0.04 3.06 3.09 1pgqA1 PHE 122 HD2 0.05 0.00 -0.11 -0.04 7.28 7.19 1pgqA1 PHE 122 HE2 0.07 -0.06 -0.12 -0.04 7.38 7.23 1pgqA1 PHE 122 HZ 0.07 -0.10 -0.08 -0.04 7.32 7.17 1pgqA1 VAL 123 H -0.53 0.74 0.42 -0.55 8.24 8.32 1pgqA1 VAL 123 HA -0.17 0.19 1.04 -0.75 4.13 4.44 1pgqA1 VAL 123 HB 0.27 -0.05 -0.18 -0.04 2.12 2.13 1pgqA1 VAL 123 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 1pgqA1 VAL 123 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.60 1pgqA1 GLY 124 H -0.34 0.59 0.37 -0.55 8.43 8.49 1pgqA1 GLY 124 HA2 -0.22 0.09 1.04 -0.51 4.01 4.41 1pgqA1 GLY 124 HA3 -0.08 -0.05 0.43 -0.51 4.01 3.80 1pgqA1 SER 125 H -0.14 0.64 0.20 -0.55 8.46 8.61 1pgqA1 SER 125 HA -0.38 0.26 0.95 -0.75 4.49 4.57 1pgqA1 SER 125 HB2 -0.00 0.11 -0.25 -0.04 3.95 3.77 1pgqA1 SER 125 HB3 0.00 -0.09 -0.27 -0.04 3.93 3.53 1pgqA1 GLY 126 H -0.22 0.36 0.13 -0.55 8.43 8.15 1pgqA1 GLY 126 HA2 0.02 0.15 0.75 -0.51 4.01 4.42 1pgqA1 GLY 126 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.75 1pgqA1 VAL 127 H 0.01 0.23 0.16 -0.55 8.24 8.09 1pgqA1 VAL 127 HA -0.07 0.36 0.81 -0.75 4.13 4.47 1pgqA1 VAL 127 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 1pgqA1 VAL 127 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 1pgqA1 VAL 127 HG23 -0.08 0.02 -0.16 -0.04 0.95 0.69 1pgqA1 SER 128 H -0.06 0.74 0.26 -0.55 8.46 8.86 1pgqA1 SER 128 HA -0.01 -0.03 0.76 -0.75 4.49 4.46 1pgqA1 SER 128 HB2 -0.13 0.06 -0.28 -0.04 3.95 3.56 1pgqA1 SER 128 HB3 -0.15 0.09 -0.02 -0.04 3.93 3.81 1pgqA1 GLY 129 H 0.01 -0.02 0.21 -0.55 8.43 8.07 1pgqA1 GLY 129 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1pgqA1 GLY 129 HA3 -0.04 0.33 0.68 -0.51 4.01 4.47 1pgqA1 GLY 130 H -0.01 -0.03 0.11 -0.55 8.43 7.96 1pgqA1 GLY 130 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 1pgqA1 GLY 130 HA3 0.00 0.12 0.59 -0.51 4.01 4.22 1pgqA1 GLU 131 H -0.01 0.14 0.16 -0.55 8.60 8.35 1pgqA1 GLU 131 HA -0.04 0.11 0.29 -0.75 4.29 3.89 1pgqA1 GLU 131 HB2 -0.03 0.14 -0.06 -0.04 2.09 2.10 1pgqA1 GLU 131 HB3 -0.03 -0.10 -0.03 -0.04 1.99 1.79 1pgqA1 GLU 131 HG2 -0.01 -0.08 0.14 -0.04 2.34 2.35 1pgqA1 GLU 131 HG3 -0.00 0.04 0.10 -0.04 2.34 2.43 1pgqA1 ASP 132 H -0.00 0.05 0.04 -0.55 8.40 7.94 1pgqA1 ASP 132 HA -0.02 0.12 0.41 -0.75 4.63 4.38 1pgqA1 ASP 132 HB2 0.07 0.11 0.01 -0.04 2.71 2.86 1pgqA1 ASP 132 HB3 0.04 -0.02 0.09 -0.04 2.70 2.77 1pgqA1 GLY 133 H -0.02 0.10 -0.51 -0.55 8.43 7.45 1pgqA1 GLY 133 HA2 -0.01 0.15 0.28 -0.51 4.01 3.92 1pgqA1 GLY 133 HA3 -0.04 -0.03 0.04 -0.51 4.01 3.47 1pgqA1 ALA 134 H -0.05 0.54 -0.26 -0.55 8.40 8.09 1pgqA1 ALA 134 HA -0.07 0.01 0.19 -0.75 4.34 3.72 1pgqA1 ALA 134 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 1pgqA1 ARG 135 H -0.13 0.37 -0.42 -0.55 8.46 7.73 1pgqA1 ARG 135 HA -0.22 0.13 0.22 -0.75 4.34 3.71 1pgqA1 ARG 135 HB2 -0.26 -0.10 0.08 -0.04 1.90 1.58 1pgqA1 ARG 135 HB3 -0.52 0.13 0.10 -0.04 1.80 1.47 1pgqA1 ARG 135 HG2 -0.67 -0.10 -0.03 -0.04 1.67 0.82 1pgqA1 ARG 135 HG3 -1.78 0.08 -0.21 -0.04 1.67 -0.27 1pgqA1 ARG 135 HD2 -0.25 0.17 0.13 -0.04 3.22 3.24 1pgqA1 ARG 135 HD3 -0.18 -0.15 0.02 -0.04 3.22 2.86 1pgqA1 TYR 136 H -0.07 0.29 -0.12 -0.55 8.29 7.83 1pgqA1 TYR 136 HA 0.06 0.24 0.95 -0.75 4.56 5.05 1pgqA1 TYR 136 HB2 0.01 -0.01 0.03 -0.04 3.06 3.05 1pgqA1 TYR 136 HB3 0.03 -0.02 0.11 -0.04 2.98 3.06 1pgqA1 TYR 136 HD2 0.03 0.06 -0.01 -0.04 7.15 7.19 1pgqA1 TYR 136 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 1pgqA1 GLY 137 H 0.02 0.52 -0.11 -0.55 8.43 8.31 1pgqA1 GLY 137 HA2 0.02 0.45 0.19 -0.51 4.01 4.15 1pgqA1 GLY 137 HA3 0.05 -0.07 0.58 -0.51 4.01 4.06 1pgqA1 PRO 138 HA -0.04 0.05 0.66 -0.51 4.44 4.60 1pgqA1 PRO 138 HB2 -0.08 0.01 -0.08 -0.04 2.28 2.09 1pgqA1 PRO 138 HB3 -0.07 -0.14 -0.16 -0.04 2.02 1.60 1pgqA1 PRO 138 HG2 -0.10 0.01 -0.16 -0.04 2.03 1.74 1pgqA1 PRO 138 HG3 -0.12 -0.02 -0.11 -0.04 2.03 1.74 1pgqA1 PRO 138 HD2 -0.05 0.57 0.07 -0.04 3.68 4.23 1pgqA1 PRO 138 HD3 -0.06 0.22 -0.00 -0.04 3.65 3.76 1pgqA1 SER 139 H -0.03 0.30 0.32 -0.55 8.46 8.51 1pgqA1 SER 139 HA 0.01 0.31 0.95 -0.75 4.49 5.00 1pgqA1 SER 139 HB2 -0.04 -0.30 0.01 -0.04 3.95 3.57 1pgqA1 SER 139 HB3 0.04 0.18 0.15 -0.04 3.93 4.26 1pgqA1 LEU 140 H 0.00 0.72 0.37 -0.55 8.37 8.91 1pgqA1 LEU 140 HA -0.06 0.19 0.87 -0.75 4.35 4.59 1pgqA1 LEU 140 HB2 0.04 0.06 0.05 -0.04 1.64 1.74 1pgqA1 LEU 140 HB3 -0.00 -0.11 -0.04 -0.04 1.64 1.44 1pgqA1 LEU 140 HG -0.11 0.13 -0.42 -0.04 1.64 1.20 1pgqA1 LEU 140 HD13 -0.53 0.04 -0.12 -0.04 0.93 0.27 1pgqA1 LEU 140 HD23 -0.21 0.02 -0.05 -0.04 0.89 0.60 1pgqA1 MET 141 H -0.06 0.51 0.10 -0.55 8.47 8.47 1pgqA1 MET 141 HA -0.14 0.27 0.84 -0.75 4.52 4.74 1pgqA1 MET 141 HB2 -0.10 -0.20 0.19 -0.04 2.15 2.00 1pgqA1 MET 141 HB3 -0.13 -0.02 0.12 -0.04 2.03 1.95 1pgqA1 MET 141 HG2 -0.01 0.07 -0.15 -0.04 2.63 2.50 1pgqA1 MET 141 HG3 -0.01 0.05 -0.75 -0.04 2.56 1.80 1pgqA1 MET 141 HE3 -0.12 0.02 -0.35 -0.04 2.10 1.61 1pgqA1 PRO 142 HA -0.36 0.11 0.71 -0.51 4.44 4.39 1pgqA1 PRO 142 HB2 -0.15 0.03 -0.15 -0.04 2.28 1.98 1pgqA1 PRO 142 HB3 0.09 0.04 -0.12 -0.04 2.02 1.99 1pgqA1 PRO 142 HG2 -0.57 -0.14 -0.02 -0.04 2.03 1.27 1pgqA1 PRO 142 HG3 -0.15 0.10 -0.24 -0.04 2.03 1.69 1pgqA1 PRO 142 HD2 -0.23 0.40 0.02 -0.04 3.68 3.84 1pgqA1 PRO 142 HD3 0.06 0.14 -0.28 -0.04 3.65 3.54 1pgqA1 GLY 143 H -0.65 0.62 0.36 -0.55 8.43 8.22 1pgqA1 GLY 143 HA2 -1.92 0.18 0.75 -0.51 4.01 2.52 1pgqA1 GLY 143 HA3 -0.85 -0.23 0.31 -0.51 4.01 2.74 1pgqA1 GLY 144 H -0.34 0.42 0.22 -0.55 8.43 8.19 1pgqA1 GLY 144 HA2 0.04 -0.02 0.47 -0.51 4.01 3.99 1pgqA1 GLY 144 HA3 0.04 0.24 1.13 -0.51 4.01 4.91 1pgqA1 ASN 145 H 0.27 0.70 0.28 -0.55 8.53 9.24 1pgqA1 ASN 145 HA 0.18 0.07 0.57 -0.75 4.76 4.82 1pgqA1 ASN 145 HB2 0.17 0.06 0.28 -0.04 2.88 3.35 1pgqA1 ASN 145 HB3 0.13 -0.04 0.23 -0.04 2.79 3.07 1pgqA1 ASN 145 HD21 0.07 0.11 0.01 -0.04 7.03 7.18 1pgqA1 ASN 145 HD22 0.11 0.03 0.14 -0.04 7.74 7.97 1pgqA1 LYS 146 H 0.10 0.22 0.18 -0.55 8.42 8.36 1pgqA1 LYS 146 HA -1.45 -0.02 0.02 -0.75 4.32 2.11 1pgqA1 LYS 146 HB2 -0.15 -0.00 0.10 -0.04 1.87 1.78 1pgqA1 LYS 146 HB3 -0.20 0.05 0.05 -0.04 1.79 1.65 1pgqA1 LYS 146 HG2 -0.44 0.05 -0.01 -0.04 1.46 1.02 1pgqA1 LYS 146 HG3 -1.39 -0.04 0.02 -0.04 1.46 0.01 1pgqA1 LYS 146 HD2 -0.15 -0.02 -0.02 -0.04 1.69 1.46 1pgqA1 LYS 146 HD3 -0.14 0.02 -0.02 -0.04 1.68 1.51 1pgqA1 LYS 146 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 1pgqA1 LYS 146 HE3 -0.11 0.03 -0.02 -0.04 2.99 2.85 1pgqA1 GLU 147 H -0.11 0.05 -0.38 -0.55 8.60 7.61 1pgqA1 GLU 147 HA -0.16 0.07 0.40 -0.75 4.29 3.85 1pgqA1 GLU 147 HB2 -0.03 -0.07 0.03 -0.04 2.09 1.98 1pgqA1 GLU 147 HB3 -0.03 0.11 -0.11 -0.04 1.99 1.92 1pgqA1 GLU 147 HG2 -0.05 0.03 0.04 -0.04 2.34 2.32 1pgqA1 GLU 147 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 1pgqA1 ALA 148 H -0.11 0.45 -0.10 -0.55 8.40 8.09 1pgqA1 ALA 148 HA 0.01 0.15 0.39 -0.75 4.34 4.13 1pgqA1 ALA 148 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 1pgqA1 TRP 149 H -0.41 0.19 -0.39 -0.55 7.97 6.82 1pgqA1 TRP 149 HA -0.33 -0.08 0.03 -0.75 4.62 3.49 1pgqA1 TRP 149 HB2 -1.69 -0.13 -0.01 -0.04 3.23 1.36 1pgqA1 TRP 149 HB3 -0.83 0.30 0.11 -0.04 3.23 2.77 1pgqA1 TRP 149 HD1 -0.37 0.06 -0.05 -0.04 7.22 6.82 1pgqA1 TRP 149 HE1 -0.06 0.05 -0.03 -0.04 10.20 10.12 1pgqA1 TRP 149 HE3 -0.02 -0.04 -0.13 -0.04 7.59 7.37 1pgqA1 TRP 149 HZ2 0.04 0.10 -0.01 -0.04 7.44 7.53 1pgqA1 TRP 149 HZ3 -0.02 0.01 -0.23 -0.04 7.13 6.85 1pgqA1 TRP 149 HH2 0.09 0.15 -0.22 -0.04 7.19 7.16 1pgqA1 PRO 150 HA -0.64 0.01 0.51 -0.51 4.44 3.81 1pgqA1 PRO 150 HB2 -0.35 0.05 0.05 -0.04 2.28 1.99 1pgqA1 PRO 150 HB3 -0.33 -0.02 0.10 -0.04 2.02 1.73 1pgqA1 PRO 150 HG2 -0.67 0.14 0.06 -0.04 2.03 1.51 1pgqA1 PRO 150 HG3 -0.33 -0.01 0.06 -0.04 2.03 1.71 1pgqA1 PRO 150 HD2 -0.32 0.21 -0.30 -0.04 3.68 3.23 1pgqA1 PRO 150 HD3 -0.26 0.04 0.08 -0.04 3.65 3.47 1pgqA1 HIS 151 H -0.39 0.43 -0.24 -0.55 8.41 7.67 1pgqA1 HIS 151 HA -0.14 0.09 0.47 -0.75 4.63 4.30 1pgqA1 HIS 151 HB2 -0.10 0.13 0.13 -0.04 3.26 3.38 1pgqA1 HIS 151 HB3 -0.08 0.03 0.03 -0.04 3.20 3.14 1pgqA1 HIS 151 HD2 -0.09 0.01 -0.06 -0.04 6.97 6.79 1pgqA1 HIS 151 HE1 -0.05 -0.04 0.01 -0.04 7.75 7.63 1pgqA1 ILE 152 H -0.20 0.31 -0.14 -0.55 8.25 7.66 1pgqA1 ILE 152 HA -0.11 0.22 0.81 -0.75 4.18 4.34 1pgqA1 ILE 152 HB -0.46 -0.09 -0.05 -0.04 1.89 1.25 1pgqA1 ILE 152 HG12 -0.07 0.11 -0.29 -0.04 1.49 1.20 1pgqA1 ILE 152 HG13 -0.18 0.08 -0.27 -0.04 1.21 0.80 1pgqA1 ILE 152 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.65 1pgqA1 ILE 152 HD13 -0.38 -0.04 -0.23 -0.04 0.88 0.19 1pgqA1 LYS 153 H -0.54 0.42 -0.13 -0.55 8.42 7.62 1pgqA1 LYS 153 HA -1.16 -0.07 0.25 -0.75 4.32 2.59 1pgqA1 LYS 153 HB2 -0.99 0.16 0.21 -0.04 1.87 1.21 1pgqA1 LYS 153 HB3 -0.48 0.05 0.08 -0.04 1.79 1.40 1pgqA1 LYS 153 HG2 -0.54 0.01 -0.14 -0.04 1.46 0.76 1pgqA1 LYS 153 HG3 -1.79 -0.09 -0.03 -0.04 1.46 -0.48 1pgqA1 LYS 153 HD2 -0.65 -0.01 0.01 -0.04 1.69 0.99 1pgqA1 LYS 153 HD3 -0.34 0.04 -0.02 -0.04 1.68 1.31 1pgqA1 LYS 153 HE2 -0.27 -0.06 -0.04 -0.04 2.99 2.57 1pgqA1 LYS 153 HE3 -0.17 -0.00 -0.02 -0.04 2.99 2.76 1pgqA1 ALA 154 H -0.19 0.21 -0.29 -0.55 8.40 7.58 1pgqA1 ALA 154 HA -0.03 0.06 0.23 -0.75 4.34 3.85 1pgqA1 ALA 154 HB3 0.06 0.03 0.02 -0.04 1.41 1.47 1pgqA1 ILE 155 H -0.13 0.19 -0.21 -0.55 8.25 7.55 1pgqA1 ILE 155 HA -0.72 0.13 0.24 -0.75 4.18 3.07 1pgqA1 ILE 155 HB 0.00 -0.01 0.10 -0.04 1.89 1.94 1pgqA1 ILE 155 HG12 -1.21 0.04 -0.05 -0.04 1.49 0.23 1pgqA1 ILE 155 HG13 -0.27 -0.02 0.02 -0.04 1.21 0.91 1pgqA1 ILE 155 HG23 -0.49 -0.01 -0.15 -0.04 0.93 0.24 1pgqA1 ILE 155 HD13 -0.15 -0.00 -0.07 -0.04 0.88 0.61 1pgqA1 PHE 156 H 0.27 0.50 -0.10 -0.55 8.34 8.46 1pgqA1 PHE 156 HA -0.04 -0.02 0.05 -0.75 4.62 3.86 1pgqA1 PHE 156 HB2 0.13 0.09 -0.12 -0.04 3.15 3.21 1pgqA1 PHE 156 HB3 0.19 -0.01 -0.21 -0.04 3.06 2.98 1pgqA1 PHE 156 HD2 0.05 0.02 -0.13 -0.04 7.28 7.17 1pgqA1 PHE 156 HE2 -0.01 -0.05 -0.17 -0.04 7.38 7.11 1pgqA1 PHE 156 HZ -0.01 -0.09 -0.18 -0.04 7.32 7.01 1pgqA1 GLN 157 H 0.13 0.52 -0.24 -0.55 8.47 8.34 1pgqA1 GLN 157 HA 0.14 0.01 0.41 -0.75 4.36 4.16 1pgqA1 GLN 157 HB2 0.05 0.12 0.05 -0.04 2.15 2.34 1pgqA1 GLN 157 HB3 0.10 -0.02 0.04 -0.04 2.02 2.10 1pgqA1 GLN 157 HG2 0.34 0.03 -0.10 -0.04 2.40 2.63 1pgqA1 GLN 157 HG3 0.23 0.01 0.00 -0.04 2.39 2.59 1pgqA1 GLN 157 HE21 0.19 -0.09 0.04 -0.04 6.97 7.07 1pgqA1 GLN 157 HE22 0.22 0.22 0.09 -0.04 7.69 8.17 1pgqA1 GLY 158 H 0.04 0.46 -0.19 -0.55 8.43 8.20 1pgqA1 GLY 158 HA2 0.08 -0.01 0.49 -0.51 4.01 4.06 1pgqA1 GLY 158 HA3 0.11 0.06 0.33 -0.51 4.01 4.00 1pgqA1 ILE 159 H -0.13 0.45 -0.09 -0.55 8.25 7.94 1pgqA1 ILE 159 HA -0.51 0.13 0.48 -0.75 4.18 3.52 1pgqA1 ILE 159 HB -0.16 -0.02 -0.06 -0.04 1.89 1.60 1pgqA1 ILE 159 HG12 -0.19 0.07 -0.18 -0.04 1.49 1.14 1pgqA1 ILE 159 HG13 -0.18 0.03 -0.36 -0.04 1.21 0.66 1pgqA1 ILE 159 HG23 -0.19 0.04 -0.15 -0.04 0.93 0.60 1pgqA1 ILE 159 HD13 -0.25 -0.06 -0.17 -0.04 0.88 0.35 1pgqA1 ALA 160 H -0.04 0.15 -0.44 -0.55 8.40 7.53 1pgqA1 ALA 160 HA -0.03 0.06 0.34 -0.75 4.34 3.95 1pgqA1 ALA 160 HB3 0.04 0.01 -0.01 -0.04 1.41 1.42 1pgqA1 ALA 161 H 0.01 0.44 0.07 -0.55 8.40 8.37 1pgqA1 ALA 161 HA 0.04 0.15 0.54 -0.75 4.34 4.31 1pgqA1 ALA 161 HB3 0.02 0.01 -0.19 -0.04 1.41 1.21 1pgqA1 LYS 162 H 0.04 0.19 0.09 -0.55 8.42 8.19 1pgqA1 LYS 162 HA 0.04 0.31 0.77 -0.75 4.32 4.68 1pgqA1 LYS 162 HB2 0.05 -0.05 -0.03 -0.04 1.87 1.80 1pgqA1 LYS 162 HB3 0.04 -0.07 -0.34 -0.04 1.79 1.39 1pgqA1 LYS 162 HG2 0.05 0.05 -0.42 -0.04 1.46 1.11 1pgqA1 LYS 162 HG3 0.05 0.10 -0.68 -0.04 1.46 0.90 1pgqA1 LYS 162 HD2 0.08 0.02 -0.09 -0.04 1.69 1.66 1pgqA1 LYS 162 HD3 0.07 -0.11 -0.09 -0.04 1.68 1.50 1pgqA1 LYS 162 HE2 0.11 -0.05 0.01 -0.04 2.99 3.01 1pgqA1 LYS 162 HE3 0.07 -0.08 -0.05 -0.04 2.99 2.89 1pgqA1 VAL 163 H 0.04 0.66 0.05 -0.55 8.24 8.44 1pgqA1 VAL 163 HA 0.04 0.10 0.57 -0.75 4.13 4.09 1pgqA1 VAL 163 HB 0.03 -0.09 -0.08 -0.04 2.12 1.93 1pgqA1 VAL 163 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 1pgqA1 VAL 163 HG23 0.04 0.07 -0.11 -0.04 0.95 0.92 1pgqA1 GLY 164 H 0.03 0.17 0.11 -0.55 8.43 8.20 1pgqA1 GLY 164 HA2 0.02 0.09 0.37 -0.51 4.01 3.98 1pgqA1 GLY 164 HA3 0.02 0.01 0.25 -0.51 4.01 3.77 1pgqA1 THR 165 H 0.02 0.05 -0.24 -0.55 8.28 7.56 1pgqA1 THR 165 HA 0.01 0.17 0.85 -0.75 4.39 4.68 1pgqA1 THR 165 HB 0.01 0.03 0.21 -0.04 4.32 4.52 1pgqA1 THR 165 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 1pgqA1 GLY 166 H 0.02 0.16 -0.58 -0.55 8.43 7.49 1pgqA1 GLY 166 HA2 0.03 0.00 0.09 -0.51 4.01 3.63 1pgqA1 GLY 166 HA3 0.03 -0.00 0.14 -0.51 4.01 3.67 1pgqA1 GLU 167 H 0.03 0.06 -0.29 -0.55 8.60 7.85 1pgqA1 GLU 167 HA 0.04 0.15 0.50 -0.75 4.29 4.23 1pgqA1 GLU 167 HB2 0.03 -0.09 -0.03 -0.04 2.09 1.96 1pgqA1 GLU 167 HB3 0.04 0.06 0.07 -0.04 1.99 2.13 1pgqA1 GLU 167 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.25 1pgqA1 GLU 167 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 1pgqA1 PRO 168 HA 0.05 0.39 0.64 -0.51 4.44 5.00 1pgqA1 PRO 168 HB2 0.09 -0.05 0.01 -0.04 2.28 2.29 1pgqA1 PRO 168 HB3 0.07 0.31 0.13 -0.04 2.02 2.49 1pgqA1 PRO 168 HG2 0.10 -0.01 0.14 -0.04 2.03 2.22 1pgqA1 PRO 168 HG3 0.10 -0.00 0.11 -0.04 2.03 2.19 1pgqA1 PRO 168 HD2 0.06 -0.04 0.27 -0.04 3.68 3.94 1pgqA1 PRO 168 HD3 0.06 0.23 0.20 -0.04 3.65 4.11 1pgqA1 CYS 169 H 0.04 0.77 0.12 -0.55 8.50 8.89 1pgqA1 CYS 169 HA 0.03 0.02 0.49 -0.75 4.58 4.36 1pgqA1 CYS 169 HB2 0.03 -0.01 0.24 -0.04 2.97 3.19 1pgqA1 CYS 169 HB3 0.05 0.07 0.27 -0.04 2.97 3.32 1pgqA1 CYS 170 H 0.06 0.53 -0.47 -0.55 8.50 8.06 1pgqA1 CYS 170 HA 0.03 0.26 0.51 -0.75 4.58 4.63 1pgqA1 CYS 170 HB2 0.09 0.06 0.07 -0.04 2.97 3.15 1pgqA1 CYS 170 HB3 0.15 0.03 -0.16 -0.04 2.97 2.95 1pgqA1 ASP 171 H -0.07 0.37 0.16 -0.55 8.40 8.32 1pgqA1 ASP 171 HA 0.13 0.12 0.39 -0.75 4.63 4.52 1pgqA1 ASP 171 HB2 0.02 0.09 -0.18 -0.04 2.71 2.60 1pgqA1 ASP 171 HB3 -0.09 -0.03 -0.09 -0.04 2.70 2.44 1pgqA1 TRP 172 H -0.82 0.13 0.06 -0.55 7.97 6.80 1pgqA1 TRP 172 HA -0.87 0.07 0.50 -0.75 4.62 3.56 1pgqA1 TRP 172 HB2 -2.65 0.01 0.07 -0.04 3.23 0.61 1pgqA1 TRP 172 HB3 -0.87 0.02 0.06 -0.04 3.23 2.41 1pgqA1 TRP 172 HD1 -0.34 0.05 -0.26 -0.04 7.22 6.63 1pgqA1 TRP 172 HE1 -0.20 -0.07 -0.18 -0.04 10.20 9.71 1pgqA1 TRP 172 HE3 -0.68 0.04 -0.18 -0.04 7.59 6.73 1pgqA1 TRP 172 HZ2 -0.13 0.12 -0.62 -0.04 7.44 6.77 1pgqA1 TRP 172 HZ3 -0.12 0.02 -0.32 -0.04 7.13 6.68 1pgqA1 TRP 172 HH2 -0.11 -0.01 -0.64 -0.04 7.19 6.39 1pgqA1 VAL 173 H -0.97 0.70 0.34 -0.55 8.24 7.77 1pgqA1 VAL 173 HA -0.39 0.09 0.63 -0.75 4.13 3.71 1pgqA1 VAL 173 HB -0.69 -0.08 -0.11 -0.04 2.12 1.20 1pgqA1 VAL 173 HG13 -0.39 -0.01 -0.20 -0.04 0.97 0.32 1pgqA1 VAL 173 HG23 -0.37 0.03 -0.08 -0.04 0.95 0.48 1pgqA1 GLY 174 H -1.27 0.27 0.26 -0.55 8.43 7.14 1pgqA1 GLY 174 HA2 -0.16 0.13 0.31 -0.51 4.01 3.78 1pgqA1 GLY 174 HA3 -0.45 0.08 0.48 -0.51 4.01 3.61 1pgqA1 ASP 175 H -0.17 0.18 0.18 -0.55 8.40 8.04 1pgqA1 ASP 175 HA 0.04 0.32 0.63 -0.75 4.63 4.87 1pgqA1 ASP 175 HB2 0.26 0.06 0.14 -0.04 2.71 3.13 1pgqA1 ASP 175 HB3 0.17 0.02 0.08 -0.04 2.70 2.92 1pgqA1 ASP 176 H 0.07 0.30 0.23 -0.55 8.40 8.45 1pgqA1 ASP 176 HA 0.07 0.02 0.44 -0.75 4.63 4.40 1pgqA1 ASP 176 HB2 0.12 -0.04 0.14 -0.04 2.71 2.90 1pgqA1 ASP 176 HB3 0.12 0.12 0.17 -0.04 2.70 3.07 1pgqA1 GLY 177 H 0.12 0.23 0.21 -0.55 8.43 8.44 1pgqA1 GLY 177 HA2 0.03 0.08 0.44 -0.51 4.01 4.05 1pgqA1 GLY 177 HA3 0.14 0.07 0.31 -0.51 4.01 4.02 1pgqA1 ALA 178 H -0.90 0.77 -0.16 -0.55 8.40 7.56 1pgqA1 ALA 178 HA -1.83 0.01 0.09 -0.75 4.34 1.86 1pgqA1 ALA 178 HB3 -1.39 0.04 -0.18 -0.04 1.41 -0.16 1pgqA1 GLY 179 H -0.55 0.16 -0.34 -0.55 8.43 7.16 1pgqA1 GLY 179 HA2 -0.38 0.05 0.11 -0.51 4.01 3.29 1pgqA1 GLY 179 HA3 -0.48 0.25 0.25 -0.51 4.01 3.52 1pgqA1 HIS 180 H -0.23 0.18 -0.12 -0.55 8.41 7.69 1pgqA1 HIS 180 HA 0.00 0.03 0.27 -0.75 4.63 4.18 1pgqA1 HIS 180 HB2 0.01 0.06 0.04 -0.04 3.26 3.34 1pgqA1 HIS 180 HB3 0.08 0.01 -0.15 -0.04 3.20 3.10 1pgqA1 HIS 180 HD2 0.05 -0.07 0.03 -0.04 6.97 6.92 1pgqA1 HIS 180 HE1 0.00 0.18 0.08 -0.04 7.75 7.97 1pgqA1 PHE 181 H 0.11 0.52 -0.31 -0.55 8.34 8.11 1pgqA1 PHE 181 HA 0.04 -0.01 0.50 -0.75 4.62 4.40 1pgqA1 PHE 181 HB2 -0.00 -0.01 -0.06 -0.04 3.15 3.04 1pgqA1 PHE 181 HB3 -0.07 0.13 -0.02 -0.04 3.06 3.06 1pgqA1 PHE 181 HD2 -0.55 -0.03 -0.20 -0.04 7.28 6.47 1pgqA1 PHE 181 HE2 -0.15 0.01 -0.13 -0.04 7.38 7.06 1pgqA1 PHE 181 HZ 0.09 0.06 -0.10 -0.04 7.32 7.33 1pgqA1 VAL 182 H 0.06 0.72 -0.01 -0.55 8.24 8.47 1pgqA1 VAL 182 HA 0.26 -0.03 0.35 -0.75 4.13 3.95 1pgqA1 VAL 182 HB -0.07 0.17 0.22 -0.04 2.12 2.41 1pgqA1 VAL 182 HG13 0.10 -0.01 -0.12 -0.04 0.97 0.90 1pgqA1 VAL 182 HG23 -0.02 -0.01 0.00 -0.04 0.95 0.88 1pgqA1 LYS 183 H 0.06 0.72 -0.11 -0.55 8.42 8.54 1pgqA1 LYS 183 HA 0.11 0.00 0.34 -0.75 4.32 4.01 1pgqA1 LYS 183 HB2 0.03 0.01 0.12 -0.04 1.87 1.98 1pgqA1 LYS 183 HB3 0.13 0.17 0.16 -0.04 1.79 2.22 1pgqA1 LYS 183 HG2 0.16 0.01 0.07 -0.04 1.46 1.66 1pgqA1 LYS 183 HG3 0.15 -0.02 -0.11 -0.04 1.46 1.43 1pgqA1 LYS 183 HD2 0.12 -0.07 0.03 -0.04 1.69 1.73 1pgqA1 LYS 183 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.60 1pgqA1 LYS 183 HE2 0.07 0.09 0.09 -0.04 2.99 3.20 1pgqA1 LYS 183 HE3 0.10 -0.06 0.01 -0.04 2.99 2.99 1pgqA1 MET 184 H 0.07 0.50 -0.17 -0.55 8.47 8.34 1pgqA1 MET 184 HA -0.00 -0.09 0.38 -0.75 4.52 4.05 1pgqA1 MET 184 HB2 0.16 -0.07 0.14 -0.04 2.15 2.34 1pgqA1 MET 184 HB3 0.23 0.05 0.14 -0.04 2.03 2.40 1pgqA1 MET 184 HG2 0.07 -0.05 0.10 -0.04 2.63 2.72 1pgqA1 MET 184 HG3 -0.21 0.33 0.21 -0.04 2.56 2.85 1pgqA1 MET 184 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 1pgqA1 VAL 185 H -0.05 0.60 -0.18 -0.55 8.24 8.06 1pgqA1 VAL 185 HA -0.18 -0.02 0.56 -0.75 4.13 3.74 1pgqA1 VAL 185 HB 0.14 0.14 0.10 -0.04 2.12 2.45 1pgqA1 VAL 185 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.87 1pgqA1 VAL 185 HG23 -0.18 0.06 -0.02 -0.04 0.95 0.76 1pgqA1 HIS 186 H -0.05 0.57 -0.17 -0.55 8.41 8.22 1pgqA1 HIS 186 HA -1.09 0.01 0.38 -0.75 4.63 3.18 1pgqA1 HIS 186 HB2 -0.97 0.03 0.05 -0.04 3.26 2.34 1pgqA1 HIS 186 HB3 -0.25 0.48 0.29 -0.04 3.20 3.68 1pgqA1 HIS 186 HD2 -0.14 0.05 0.00 -0.04 6.97 6.83 1pgqA1 HIS 186 HE1 -0.15 -0.24 -0.06 -0.04 7.75 7.26 1pgqA1 ASN 187 H -0.26 0.46 -0.04 -0.55 8.53 8.15 1pgqA1 ASN 187 HA -0.52 0.01 0.41 -0.75 4.76 3.91 1pgqA1 ASN 187 HB2 -0.26 0.11 0.05 -0.04 2.88 2.75 1pgqA1 ASN 187 HB3 -0.34 -0.11 -0.01 -0.04 2.79 2.28 1pgqA1 ASN 187 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 1pgqA1 ASN 187 HD22 -0.11 -0.06 0.04 -0.04 7.74 7.58 1pgqA1 GLY 188 H -0.33 0.49 -0.36 -0.55 8.43 7.68 1pgqA1 GLY 188 HA2 -0.44 -0.08 0.46 -0.51 4.01 3.44 1pgqA1 GLY 188 HA3 -0.28 0.13 0.36 -0.51 4.01 3.70 1pgqA1 ILE 189 H -0.36 0.70 -0.03 -0.55 8.25 8.01 1pgqA1 ILE 189 HA -0.26 -0.06 0.36 -0.75 4.18 3.46 1pgqA1 ILE 189 HB -0.54 0.18 0.20 -0.04 1.89 1.68 1pgqA1 ILE 189 HG12 -0.42 -0.05 -0.00 -0.04 1.49 0.97 1pgqA1 ILE 189 HG13 -0.31 0.06 0.08 -0.04 1.21 0.99 1pgqA1 ILE 189 HG23 -0.65 -0.01 -0.10 -0.04 0.93 0.13 1pgqA1 ILE 189 HD13 -0.37 -0.02 -0.04 -0.04 0.88 0.42 1pgqA1 GLU 190 H -0.37 0.54 -0.24 -0.55 8.60 7.98 1pgqA1 GLU 190 HA -0.10 0.00 0.32 -0.75 4.29 3.76 1pgqA1 GLU 190 HB2 -0.41 0.02 0.08 -0.04 2.09 1.74 1pgqA1 GLU 190 HB3 -0.21 0.23 0.20 -0.04 1.99 2.17 1pgqA1 GLU 190 HG2 -0.02 0.00 -0.16 -0.04 2.34 2.12 1pgqA1 GLU 190 HG3 -0.06 -0.02 -0.03 -0.04 2.34 2.19 1pgqA1 TYR 191 H -0.01 0.53 -0.19 -0.55 8.29 8.07 1pgqA1 TYR 191 HA -0.11 0.01 0.35 -0.75 4.56 4.05 1pgqA1 TYR 191 HB2 -0.14 0.27 0.26 -0.04 3.06 3.40 1pgqA1 TYR 191 HB3 -0.10 -0.06 -0.04 -0.04 2.98 2.73 1pgqA1 TYR 191 HD2 -0.14 0.04 -0.04 -0.04 7.15 6.96 1pgqA1 TYR 191 HE2 -0.16 -0.01 -0.02 -0.04 6.85 6.62 1pgqA1 GLY 192 H -0.01 0.47 -0.16 -0.55 8.43 8.17 1pgqA1 GLY 192 HA2 0.02 -0.03 0.28 -0.51 4.01 3.77 1pgqA1 GLY 192 HA3 -0.02 0.04 0.26 -0.51 4.01 3.78 1pgqA1 ASP 193 H -0.01 0.58 -0.13 -0.55 8.40 8.29 1pgqA1 ASP 193 HA 0.08 0.01 0.30 -0.75 4.63 4.26 1pgqA1 ASP 193 HB2 0.03 0.11 0.12 -0.04 2.71 2.94 1pgqA1 ASP 193 HB3 0.07 -0.04 -0.03 -0.04 2.70 2.66 1pgqA1 MET 194 H -0.00 0.50 -0.12 -0.55 8.47 8.31 1pgqA1 MET 194 HA -0.02 0.03 0.47 -0.75 4.52 4.25 1pgqA1 MET 194 HB2 -0.07 0.10 0.14 -0.04 2.15 2.27 1pgqA1 MET 194 HB3 -0.09 -0.02 0.03 -0.04 2.03 1.91 1pgqA1 MET 194 HG2 -0.07 -0.03 0.02 -0.04 2.63 2.50 1pgqA1 MET 194 HG3 -0.03 0.09 0.07 -0.04 2.56 2.65 1pgqA1 MET 194 HE3 -0.12 -0.00 -0.02 -0.04 2.10 1.92 1pgqA1 GLN 195 H -0.01 0.54 -0.11 -0.55 8.47 8.35 1pgqA1 GLN 195 HA -0.02 0.04 0.46 -0.75 4.36 4.08 1pgqA1 GLN 195 HB2 -0.02 0.05 0.13 -0.04 2.15 2.26 1pgqA1 GLN 195 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1pgqA1 GLN 195 HG2 0.02 -0.00 0.01 -0.04 2.40 2.38 1pgqA1 GLN 195 HG3 0.02 -0.11 -0.16 -0.04 2.39 2.10 1pgqA1 GLN 195 HE21 -0.02 0.11 -0.02 -0.04 6.97 6.99 1pgqA1 GLN 195 HE22 -0.01 -0.12 -0.05 -0.04 7.69 7.47 1pgqA1 LEU 196 H 0.07 0.60 -0.10 -0.55 8.37 8.38 1pgqA1 LEU 196 HA 0.13 -0.07 0.39 -0.75 4.35 4.05 1pgqA1 LEU 196 HB2 0.12 0.18 0.15 -0.04 1.64 2.06 1pgqA1 LEU 196 HB3 0.23 -0.01 0.00 -0.04 1.64 1.83 1pgqA1 LEU 196 HG 0.14 0.01 -0.02 -0.04 1.64 1.73 1pgqA1 LEU 196 HD13 0.10 0.01 -0.18 -0.04 0.93 0.82 1pgqA1 LEU 196 HD23 0.38 -0.02 -0.10 -0.04 0.89 1.11 1pgqA1 ILE 197 H 0.09 0.37 -0.37 -0.55 8.25 7.80 1pgqA1 ILE 197 HA 0.31 0.00 0.40 -0.75 4.18 4.14 1pgqA1 ILE 197 HB 0.02 0.12 0.17 -0.04 1.89 2.16 1pgqA1 ILE 197 HG12 0.29 -0.04 -0.02 -0.04 1.49 1.67 1pgqA1 ILE 197 HG13 0.13 0.19 0.06 -0.04 1.21 1.55 1pgqA1 ILE 197 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1pgqA1 ILE 197 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 1pgqA1 CYS 198 H 0.03 0.59 0.05 -0.55 8.50 8.63 1pgqA1 CYS 198 HA 0.14 -0.00 0.39 -0.75 4.58 4.35 1pgqA1 CYS 198 HB2 -0.01 0.09 0.20 -0.04 2.97 3.21 1pgqA1 CYS 198 HB3 0.00 0.00 0.03 -0.04 2.97 2.96 1pgqA1 GLU 199 H -0.02 0.54 -0.27 -0.55 8.60 8.30 1pgqA1 GLU 199 HA -0.05 0.09 0.46 -0.75 4.29 4.04 1pgqA1 GLU 199 HB2 -0.45 0.13 0.14 -0.04 2.09 1.87 1pgqA1 GLU 199 HB3 -0.86 -0.05 -0.01 -0.04 1.99 1.04 1pgqA1 GLU 199 HG2 -0.13 0.22 0.09 -0.04 2.34 2.49 1pgqA1 GLU 199 HG3 -0.09 0.08 0.02 -0.04 2.34 2.31 1pgqA1 ALA 200 H 0.09 0.55 -0.01 -0.55 8.40 8.48 1pgqA1 ALA 200 HA 0.25 -0.03 0.38 -0.75 4.34 4.19 1pgqA1 ALA 200 HB3 0.47 0.02 0.13 -0.04 1.41 2.00 1pgqA1 TYR 201 H 0.35 0.69 -0.16 -0.55 8.29 8.62 1pgqA1 TYR 201 HA 0.14 -0.05 0.37 -0.75 4.56 4.26 1pgqA1 TYR 201 HB2 0.18 -0.06 0.03 -0.04 3.06 3.17 1pgqA1 TYR 201 HB3 0.07 0.19 0.16 -0.04 2.98 3.36 1pgqA1 TYR 201 HD2 0.02 0.00 -0.01 -0.04 7.15 7.13 1pgqA1 TYR 201 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.71 1pgqA1 HIS 202 H 0.10 0.57 -0.07 -0.55 8.41 8.47 1pgqA1 HIS 202 HA -0.33 -0.00 0.49 -0.75 4.63 4.04 1pgqA1 HIS 202 HB2 -0.06 0.14 0.18 -0.04 3.26 3.48 1pgqA1 HIS 202 HB3 -0.08 0.06 0.08 -0.04 3.20 3.21 1pgqA1 HIS 202 HD2 -0.04 0.09 0.05 -0.04 6.97 7.03 1pgqA1 HIS 202 HE1 -0.04 0.02 0.02 -0.04 7.75 7.70 1pgqA1 LEU 203 H 0.04 0.56 -0.14 -0.55 8.37 8.29 1pgqA1 LEU 203 HA -0.01 0.03 0.49 -0.75 4.35 4.11 1pgqA1 LEU 203 HB2 0.10 0.16 0.17 -0.04 1.64 2.03 1pgqA1 LEU 203 HB3 0.16 -0.06 -0.03 -0.04 1.64 1.67 1pgqA1 LEU 203 HG 0.03 0.05 -0.03 -0.04 1.64 1.64 1pgqA1 LEU 203 HD13 0.24 -0.02 -0.09 -0.04 0.93 1.02 1pgqA1 LEU 203 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.00 1pgqA1 MET 204 H 0.03 0.53 -0.04 -0.55 8.47 8.44 1pgqA1 MET 204 HA 0.02 -0.01 0.41 -0.75 4.52 4.19 1pgqA1 MET 204 HB2 -0.03 0.11 0.05 -0.04 2.15 2.24 1pgqA1 MET 204 HB3 -0.05 -0.09 -0.03 -0.04 2.03 1.82 1pgqA1 MET 204 HG2 -0.03 -0.07 -0.01 -0.04 2.63 2.49 1pgqA1 MET 204 HG3 0.04 0.26 0.04 -0.04 2.56 2.86 1pgqA1 MET 204 HE3 -0.53 -0.02 -0.19 -0.04 2.10 1.32 1pgqA1 LYS 205 H -0.16 0.55 -0.16 -0.55 8.42 8.10 1pgqA1 LYS 205 HA -0.14 0.12 0.48 -0.75 4.32 4.03 1pgqA1 LYS 205 HB2 -0.46 0.03 0.13 -0.04 1.87 1.54 1pgqA1 LYS 205 HB3 -0.23 0.04 0.23 -0.04 1.79 1.79 1pgqA1 LYS 205 HG2 -0.09 0.03 -0.15 -0.04 1.46 1.21 1pgqA1 LYS 205 HG3 -0.17 -0.01 0.00 -0.04 1.46 1.24 1pgqA1 LYS 205 HD2 -0.42 -0.06 -0.04 -0.04 1.69 1.13 1pgqA1 LYS 205 HD3 -0.39 0.01 -0.02 -0.04 1.68 1.24 1pgqA1 LYS 205 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1pgqA1 LYS 205 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.95 1pgqA1 ASP 206 H -0.11 0.56 0.08 -0.55 8.40 8.38 1pgqA1 ASP 206 HA -0.06 0.11 0.58 -0.75 4.63 4.50 1pgqA1 ASP 206 HB2 -0.22 0.07 0.10 -0.04 2.71 2.63 1pgqA1 ASP 206 HB3 -0.11 0.04 -0.02 -0.04 2.70 2.57 1pgqA1 VAL 207 H -0.07 0.31 -0.00 -0.55 8.24 7.93 1pgqA1 VAL 207 HA -0.05 0.16 0.73 -0.75 4.13 4.21 1pgqA1 VAL 207 HB -0.02 0.23 0.21 -0.04 2.12 2.50 1pgqA1 VAL 207 HG13 -0.41 -0.03 -0.15 -0.04 0.97 0.33 1pgqA1 VAL 207 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 1pgqA1 LEU 208 H -0.05 0.31 0.01 -0.55 8.37 8.09 1pgqA1 LEU 208 HA -0.10 0.08 0.59 -0.75 4.35 4.18 1pgqA1 LEU 208 HB2 0.00 0.01 0.16 -0.04 1.64 1.77 1pgqA1 LEU 208 HB3 -0.02 0.01 0.04 -0.04 1.64 1.63 1pgqA1 LEU 208 HG 0.00 -0.05 0.07 -0.04 1.64 1.62 1pgqA1 LEU 208 HD13 -0.30 0.00 -0.08 -0.04 0.93 0.52 1pgqA1 LEU 208 HD23 0.09 0.00 -0.02 -0.04 0.89 0.93 1pgqA1 GLY 209 H -0.04 0.22 -0.36 -0.55 8.43 7.70 1pgqA1 GLY 209 HA2 -0.03 0.19 0.32 -0.51 4.01 3.98 1pgqA1 GLY 209 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 1pgqA1 LEU 210 H -0.05 0.36 -0.21 -0.55 8.37 7.92 1pgqA1 LEU 210 HA -0.03 -0.01 0.54 -0.75 4.35 4.09 1pgqA1 LEU 210 HB2 -0.06 0.09 -0.05 -0.04 1.64 1.57 1pgqA1 LEU 210 HB3 -0.07 -0.06 -0.09 -0.04 1.64 1.37 1pgqA1 LEU 210 HG -0.04 -0.09 -0.02 -0.04 1.64 1.46 1pgqA1 LEU 210 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 1pgqA1 LEU 210 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1pgqA1 GLY 211 H -0.03 0.07 0.22 -0.55 8.43 8.15 1pgqA1 GLY 211 HA2 -0.07 0.23 0.69 -0.51 4.01 4.35 1pgqA1 GLY 211 HA3 0.01 0.02 0.36 -0.51 4.01 3.88 1pgqA1 HIS 212 H 0.07 0.22 0.14 -0.55 8.41 8.30 1pgqA1 HIS 212 HA -0.03 0.05 0.05 -0.75 4.63 3.94 1pgqA1 HIS 212 HB2 -0.62 0.00 0.13 -0.04 3.26 2.73 1pgqA1 HIS 212 HB3 -0.40 0.20 0.09 -0.04 3.20 3.05 1pgqA1 HIS 212 HD2 0.01 -0.02 0.03 -0.04 6.97 6.93 1pgqA1 HIS 212 HE1 0.07 0.06 0.03 -0.04 7.75 7.86 1pgqA1 LYS 213 H 0.04 0.06 -0.24 -0.55 8.42 7.73 1pgqA1 LYS 213 HA 0.01 0.16 0.46 -0.75 4.32 4.20 1pgqA1 LYS 213 HB2 0.06 -0.06 0.11 -0.04 1.87 1.95 1pgqA1 LYS 213 HB3 0.03 0.03 -0.04 -0.04 1.79 1.77 1pgqA1 LYS 213 HG2 0.08 0.04 0.04 -0.04 1.46 1.57 1pgqA1 LYS 213 HG3 0.18 0.03 0.04 -0.04 1.46 1.67 1pgqA1 LYS 213 HD2 0.05 -0.01 0.00 -0.04 1.69 1.69 1pgqA1 LYS 213 HD3 0.06 0.05 0.01 -0.04 1.68 1.76 1pgqA1 LYS 213 HE2 0.05 0.03 0.02 -0.04 2.99 3.05 1pgqA1 LYS 213 HE3 0.11 0.01 0.03 -0.04 2.99 3.11 1pgqA1 GLU 214 H -0.01 0.16 -0.07 -0.55 8.60 8.15 1pgqA1 GLU 214 HA -0.02 0.05 0.21 -0.75 4.29 3.78 1pgqA1 GLU 214 HB2 -0.04 0.05 0.12 -0.04 2.09 2.19 1pgqA1 GLU 214 HB3 -0.03 0.01 0.04 -0.04 1.99 1.97 1pgqA1 GLU 214 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 1pgqA1 GLU 214 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1pgqA1 MET 215 H -0.05 0.53 -0.23 -0.55 8.47 8.17 1pgqA1 MET 215 HA -0.12 -0.01 0.24 -0.75 4.52 3.88 1pgqA1 MET 215 HB2 -0.01 0.09 -0.04 -0.04 2.15 2.15 1pgqA1 MET 215 HB3 0.11 -0.03 -0.09 -0.04 2.03 1.98 1pgqA1 MET 215 HG2 -0.06 -0.07 -0.16 -0.04 2.63 2.30 1pgqA1 MET 215 HG3 -0.10 0.13 -0.42 -0.04 2.56 2.14 1pgqA1 MET 215 HE3 -0.07 -0.02 -0.08 -0.04 2.10 1.89 1pgqA1 ALA 216 H -0.01 0.59 -0.25 -0.55 8.40 8.19 1pgqA1 ALA 216 HA 0.07 -0.06 0.39 -0.75 4.34 3.99 1pgqA1 ALA 216 HB3 -0.00 0.05 0.14 -0.04 1.41 1.55 1pgqA1 LYS 217 H -0.04 0.52 -0.23 -0.55 8.42 8.12 1pgqA1 LYS 217 HA -0.03 -0.02 0.29 -0.75 4.32 3.80 1pgqA1 LYS 217 HB2 -0.02 0.04 0.10 -0.04 1.87 1.94 1pgqA1 LYS 217 HB3 -0.06 0.11 0.15 -0.04 1.79 1.95 1pgqA1 LYS 217 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.29 1pgqA1 LYS 217 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1pgqA1 LYS 217 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1pgqA1 LYS 217 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1pgqA1 LYS 217 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1pgqA1 LYS 217 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1pgqA1 ALA 218 H -0.20 0.57 -0.12 -0.55 8.40 8.10 1pgqA1 ALA 218 HA -0.36 -0.03 0.36 -0.75 4.34 3.56 1pgqA1 ALA 218 HB3 -0.63 0.03 0.09 -0.04 1.41 0.85 1pgqA1 PHE 219 H -0.34 0.58 -0.04 -0.55 8.34 7.98 1pgqA1 PHE 219 HA -0.45 -0.06 0.34 -0.75 4.62 3.70 1pgqA1 PHE 219 HB2 -0.19 0.14 0.20 -0.04 3.15 3.26 1pgqA1 PHE 219 HB3 -0.10 0.04 0.08 -0.04 3.06 3.04 1pgqA1 PHE 219 HD2 -0.08 0.05 -0.03 -0.04 7.28 7.18 1pgqA1 PHE 219 HE2 0.08 -0.03 -0.05 -0.04 7.38 7.34 1pgqA1 PHE 219 HZ 0.10 0.00 -0.04 -0.04 7.32 7.34 1pgqA1 GLU 220 H -0.01 0.61 -0.10 -0.55 8.60 8.55 1pgqA1 GLU 220 HA 0.07 -0.03 0.37 -0.75 4.29 3.94 1pgqA1 GLU 220 HB2 -0.00 0.17 0.16 -0.04 2.09 2.38 1pgqA1 GLU 220 HB3 0.03 -0.04 -0.06 -0.04 1.99 1.88 1pgqA1 GLU 220 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1pgqA1 GLU 220 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 1pgqA1 GLU 221 H -0.04 0.60 -0.01 -0.55 8.60 8.61 1pgqA1 GLU 221 HA 0.08 0.03 0.48 -0.75 4.29 4.12 1pgqA1 GLU 221 HB2 0.02 0.14 0.19 -0.04 2.09 2.40 1pgqA1 GLU 221 HB3 0.21 -0.07 -0.05 -0.04 1.99 2.04 1pgqA1 GLU 221 HG2 0.06 -0.05 0.01 -0.04 2.34 2.33 1pgqA1 GLU 221 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 1pgqA1 TRP 222 H 0.22 0.54 -0.23 -0.55 7.97 7.95 1pgqA1 TRP 222 HA -0.06 -0.06 0.41 -0.75 4.62 4.16 1pgqA1 TRP 222 HB2 -0.06 0.31 0.21 -0.04 3.23 3.65 1pgqA1 TRP 222 HB3 -0.07 -0.12 0.03 -0.04 3.23 3.04 1pgqA1 TRP 222 HD1 -0.09 -0.11 -0.13 -0.04 7.22 6.85 1pgqA1 TRP 222 HE1 -0.13 -0.02 -0.05 -0.04 10.20 9.96 1pgqA1 TRP 222 HE3 -0.26 -0.00 -0.03 -0.04 7.59 7.25 1pgqA1 TRP 222 HZ2 -0.18 0.14 0.06 -0.04 7.44 7.41 1pgqA1 TRP 222 HZ3 -0.22 -0.03 -0.07 -0.04 7.13 6.76 1pgqA1 TRP 222 HH2 -0.16 -0.03 -0.11 -0.04 7.19 6.85 1pgqA1 ASN 223 H 0.21 0.56 -0.08 -0.55 8.53 8.67 1pgqA1 ASN 223 HA 0.13 0.09 0.28 -0.75 4.76 4.50 1pgqA1 ASN 223 HB2 0.14 0.03 -0.02 -0.04 2.88 2.99 1pgqA1 ASN 223 HB3 0.10 0.15 0.01 -0.04 2.79 3.00 1pgqA1 ASN 223 HD21 0.09 -0.06 0.00 -0.04 7.03 7.02 1pgqA1 ASN 223 HD22 0.08 0.07 -0.02 -0.04 7.74 7.83 1pgqA1 LYS 224 H 0.11 0.30 -0.85 -0.55 8.42 7.42 1pgqA1 LYS 224 HA 0.05 0.13 0.92 -0.75 4.32 4.67 1pgqA1 LYS 224 HB2 0.06 0.13 0.11 -0.04 1.87 2.13 1pgqA1 LYS 224 HB3 0.04 -0.07 0.10 -0.04 1.79 1.82 1pgqA1 LYS 224 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 1pgqA1 LYS 224 HG3 0.05 0.01 -0.06 -0.04 1.46 1.41 1pgqA1 LYS 224 HD2 0.03 -0.03 0.02 -0.04 1.69 1.68 1pgqA1 LYS 224 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 1pgqA1 LYS 224 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 1pgqA1 LYS 224 HE3 0.04 0.01 -0.07 -0.04 2.99 2.92 1pgqA1 THR 225 H 0.03 0.46 -0.20 -0.55 8.28 8.02 1pgqA1 THR 225 HA -0.03 0.22 0.86 -0.75 4.39 4.68 1pgqA1 THR 225 HB -0.14 -0.20 0.22 -0.04 4.32 4.16 1pgqA1 THR 225 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.14 1pgqA1 GLU 226 H -0.21 0.16 0.13 -0.55 8.60 8.13 1pgqA1 GLU 226 HA -0.06 0.08 0.23 -0.75 4.29 3.78 1pgqA1 GLU 226 HB2 -0.83 0.00 0.04 -0.04 2.09 1.26 1pgqA1 GLU 226 HB3 -0.37 -0.01 0.08 -0.04 1.99 1.65 1pgqA1 GLU 226 HG2 -0.19 0.01 0.03 -0.04 2.34 2.15 1pgqA1 GLU 226 HG3 -0.09 0.03 0.05 -0.04 2.34 2.29 1pgqA1 LEU 227 H -0.16 0.08 -0.56 -0.55 8.37 7.19 1pgqA1 LEU 227 HA -0.04 0.06 0.50 -0.75 4.35 4.11 1pgqA1 LEU 227 HB2 -0.01 0.26 -0.06 -0.04 1.64 1.79 1pgqA1 LEU 227 HB3 0.05 -0.08 0.07 -0.04 1.64 1.64 1pgqA1 LEU 227 HG -0.34 -0.07 -0.04 -0.04 1.64 1.15 1pgqA1 LEU 227 HD13 -0.29 0.02 0.00 -0.04 0.93 0.62 1pgqA1 LEU 227 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.65 1pgqA1 ASP 228 H 0.03 0.36 -0.39 -0.55 8.40 7.85 1pgqA1 ASP 228 HA 0.09 0.13 0.69 -0.75 4.63 4.78 1pgqA1 ASP 228 HB2 0.05 0.20 0.08 -0.04 2.71 3.00 1pgqA1 ASP 228 HB3 0.07 -0.21 0.19 -0.04 2.70 2.70 1pgqA1 SER 229 H 0.11 0.28 0.34 -0.55 8.46 8.65 1pgqA1 SER 229 HA 0.16 0.12 0.63 -0.75 4.49 4.65 1pgqA1 SER 229 HB2 0.15 0.01 0.07 -0.04 3.95 4.13 1pgqA1 SER 229 HB3 0.13 0.05 -0.03 -0.04 3.93 4.04 1pgqA1 PHE 230 H 0.29 0.57 0.18 -0.55 8.34 8.84 1pgqA1 PHE 230 HA 0.05 0.03 0.40 -0.75 4.62 4.35 1pgqA1 PHE 230 HB2 0.06 0.04 0.12 -0.04 3.15 3.32 1pgqA1 PHE 230 HB3 0.06 0.17 0.18 -0.04 3.06 3.44 1pgqA1 PHE 230 HD2 0.04 0.19 0.09 -0.04 7.28 7.56 1pgqA1 PHE 230 HE2 0.01 -0.05 -0.00 -0.04 7.38 7.31 1pgqA1 PHE 230 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.23 1pgqA1 LEU 231 H 0.05 0.19 -0.12 -0.55 8.37 7.95 1pgqA1 LEU 231 HA -0.41 0.05 0.45 -0.75 4.35 3.68 1pgqA1 LEU 231 HB2 0.01 0.01 0.04 -0.04 1.64 1.65 1pgqA1 LEU 231 HB3 -0.09 0.00 -0.03 -0.04 1.64 1.49 1pgqA1 LEU 231 HG 0.05 0.20 0.06 -0.04 1.64 1.91 1pgqA1 LEU 231 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 1pgqA1 LEU 231 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.67 1pgqA1 ILE 232 H 0.05 0.18 -0.14 -0.55 8.25 7.79 1pgqA1 ILE 232 HA 0.10 0.01 0.44 -0.75 4.18 3.98 1pgqA1 ILE 232 HB 0.15 0.13 0.20 -0.04 1.89 2.32 1pgqA1 ILE 232 HG12 0.16 -0.13 0.04 -0.04 1.49 1.52 1pgqA1 ILE 232 HG13 0.19 0.21 0.05 -0.04 1.21 1.61 1pgqA1 ILE 232 HG23 0.38 -0.02 -0.11 -0.04 0.93 1.14 1pgqA1 ILE 232 HD13 0.46 -0.02 -0.01 -0.04 0.88 1.28 1pgqA1 GLU 233 H 0.02 0.45 -0.14 -0.55 8.60 8.39 1pgqA1 GLU 233 HA 0.03 0.04 0.41 -0.75 4.29 4.03 1pgqA1 GLU 233 HB2 0.08 0.02 0.09 -0.04 2.09 2.24 1pgqA1 GLU 233 HB3 0.02 0.15 0.23 -0.04 1.99 2.35 1pgqA1 GLU 233 HG2 0.04 -0.03 -0.13 -0.04 2.34 2.19 1pgqA1 GLU 233 HG3 0.06 -0.00 0.02 -0.04 2.34 2.37 1pgqA1 ILE 234 H -0.29 0.64 0.09 -0.55 8.25 8.14 1pgqA1 ILE 234 HA -0.11 0.02 0.26 -0.75 4.18 3.60 1pgqA1 ILE 234 HB -0.21 -0.05 0.08 -0.04 1.89 1.67 1pgqA1 ILE 234 HG12 -0.63 0.09 0.12 -0.04 1.49 1.03 1pgqA1 ILE 234 HG13 -0.31 0.08 -0.06 -0.04 1.21 0.87 1pgqA1 ILE 234 HG23 -0.43 0.05 0.07 -0.04 0.93 0.58 1pgqA1 ILE 234 HD13 -0.32 -0.03 -0.02 -0.04 0.88 0.47 1pgqA1 THR 235 H -0.23 0.45 -0.41 -0.55 8.28 7.54 1pgqA1 THR 235 HA -0.33 -0.03 0.45 -0.75 4.39 3.73 1pgqA1 THR 235 HB -0.50 0.19 0.20 -0.04 4.32 4.16 1pgqA1 THR 235 HG23 -1.26 -0.02 -0.09 -0.04 1.22 -0.19 1pgqA1 ALA 236 H -0.13 0.56 -0.04 -0.55 8.40 8.24 1pgqA1 ALA 236 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 1pgqA1 ALA 236 HB3 0.04 0.04 0.13 -0.04 1.41 1.57 1pgqA1 SER 237 H -0.06 0.36 -0.28 -0.55 8.46 7.93 1pgqA1 SER 237 HA 0.02 0.01 0.37 -0.75 4.49 4.14 1pgqA1 SER 237 HB2 -0.05 0.21 0.17 -0.04 3.95 4.24 1pgqA1 SER 237 HB3 0.03 -0.06 0.02 -0.04 3.93 3.89 1pgqA1 ILE 238 H -0.12 0.58 0.01 -0.55 8.25 8.17 1pgqA1 ILE 238 HA -0.08 -0.04 0.38 -0.75 4.18 3.69 1pgqA1 ILE 238 HB -0.21 0.10 0.22 -0.04 1.89 1.96 1pgqA1 ILE 238 HG12 -0.19 -0.07 0.03 -0.04 1.49 1.22 1pgqA1 ILE 238 HG13 -0.16 0.19 0.11 -0.04 1.21 1.32 1pgqA1 ILE 238 HG23 -0.18 -0.03 -0.05 -0.04 0.93 0.63 1pgqA1 ILE 238 HD13 -0.20 -0.04 -0.09 -0.04 0.88 0.51 1pgqA1 LEU 239 H -0.13 0.60 -0.11 -0.55 8.37 8.18 1pgqA1 LEU 239 HA -0.08 -0.06 0.39 -0.75 4.35 3.85 1pgqA1 LEU 239 HB2 -0.08 0.13 0.14 -0.04 1.64 1.79 1pgqA1 LEU 239 HB3 -0.02 0.07 0.02 -0.04 1.64 1.67 1pgqA1 LEU 239 HG 0.02 -0.05 0.00 -0.04 1.64 1.57 1pgqA1 LEU 239 HD13 -0.40 -0.00 -0.08 -0.04 0.93 0.40 1pgqA1 LEU 239 HD23 0.09 -0.03 -0.22 -0.04 0.89 0.69 1pgqA1 LYS 240 H 0.00 0.44 -0.13 -0.55 8.42 8.17 1pgqA1 LYS 240 HA 0.04 -0.02 0.44 -0.75 4.32 4.03 1pgqA1 LYS 240 HB2 0.06 0.14 0.16 -0.04 1.87 2.19 1pgqA1 LYS 240 HB3 0.06 -0.08 -0.10 -0.04 1.79 1.64 1pgqA1 LYS 240 HG2 0.04 -0.07 0.04 -0.04 1.46 1.42 1pgqA1 LYS 240 HG3 0.02 0.11 0.04 -0.04 1.46 1.58 1pgqA1 LYS 240 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 1pgqA1 LYS 240 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1pgqA1 LYS 240 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1pgqA1 LYS 240 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1pgqA1 PHE 241 H 0.20 0.38 -0.18 -0.55 8.34 8.19 1pgqA1 PHE 241 HA 0.02 -0.06 0.36 -0.75 4.62 4.19 1pgqA1 PHE 241 HB2 -0.02 0.14 0.15 -0.04 3.15 3.37 1pgqA1 PHE 241 HB3 -0.02 -0.05 0.10 -0.04 3.06 3.06 1pgqA1 PHE 241 HD2 -0.01 -0.05 -0.17 -0.04 7.28 7.00 1pgqA1 PHE 241 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.22 1pgqA1 PHE 241 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 1pgqA1 GLN 242 H -0.48 0.18 0.22 -0.55 8.47 7.84 1pgqA1 GLN 242 HA -0.06 0.14 0.72 -0.75 4.36 4.41 1pgqA1 GLN 242 HB2 -0.20 -0.04 0.06 -0.04 2.15 1.93 1pgqA1 GLN 242 HB3 -0.16 -0.01 -0.16 -0.04 2.02 1.65 1pgqA1 GLN 242 HG2 -0.36 -0.06 -0.44 -0.04 2.40 1.50 1pgqA1 GLN 242 HG3 -0.15 0.19 -0.27 -0.04 2.39 2.12 1pgqA1 GLN 242 HE21 -0.06 -0.06 -0.00 -0.04 6.97 6.81 1pgqA1 GLN 242 HE22 -0.02 0.11 -0.01 -0.04 7.69 7.72 1pgqA1 ASP 243 H -0.04 0.71 0.18 -0.55 8.40 8.71 1pgqA1 ASP 243 HA 0.06 0.11 0.46 -0.75 4.63 4.51 1pgqA1 ASP 243 HB2 0.04 0.17 0.05 -0.04 2.71 2.93 1pgqA1 ASP 243 HB3 -0.01 -0.16 0.01 -0.04 2.70 2.51 1pgqA1 ALA 244 H 0.01 0.16 0.16 -0.55 8.40 8.18 1pgqA1 ALA 244 HA -0.03 0.12 0.39 -0.75 4.34 4.07 1pgqA1 ALA 244 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 1pgqA1 ASP 245 H -0.02 0.01 -0.29 -0.55 8.40 7.55 1pgqA1 ASP 245 HA -0.03 0.21 0.74 -0.75 4.63 4.80 1pgqA1 ASP 245 HB2 -0.02 0.06 0.13 -0.04 2.71 2.83 1pgqA1 ASP 245 HB3 -0.02 0.00 0.03 -0.04 2.70 2.68 1pgqA1 GLY 246 H -0.06 0.59 -0.39 -0.55 8.43 8.02 1pgqA1 GLY 246 HA2 -0.10 0.06 0.25 -0.51 4.01 3.71 1pgqA1 GLY 246 HA3 -0.08 0.06 0.32 -0.51 4.01 3.80 1pgqA1 LYS 247 H -0.07 -0.06 -0.37 -0.55 8.42 7.37 1pgqA1 LYS 247 HA -0.19 0.23 0.96 -0.75 4.32 4.57 1pgqA1 LYS 247 HB2 -0.04 -0.07 -0.03 -0.04 1.87 1.68 1pgqA1 LYS 247 HB3 -0.04 0.08 0.01 -0.04 1.79 1.80 1pgqA1 LYS 247 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 1pgqA1 LYS 247 HG3 -0.06 0.02 0.07 -0.04 1.46 1.44 1pgqA1 LYS 247 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 1pgqA1 LYS 247 HD3 -0.05 0.11 -0.19 -0.04 1.68 1.52 1pgqA1 LYS 247 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1pgqA1 LYS 247 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1pgqA1 HIS 248 H -0.18 0.11 0.15 -0.55 8.41 7.94 1pgqA1 HIS 248 HA -0.03 0.31 0.62 -0.75 4.63 4.78 1pgqA1 HIS 248 HB2 -0.20 -0.08 0.16 -0.04 3.26 3.11 1pgqA1 HIS 248 HB3 -0.22 -0.01 0.09 -0.04 3.20 3.01 1pgqA1 HIS 248 HD2 -0.01 0.33 -0.33 -0.04 6.97 6.92 1pgqA1 HIS 248 HE1 0.06 -0.13 0.03 -0.04 7.75 7.66 1pgqA1 LEU 249 H 0.14 0.46 0.21 -0.55 8.37 8.63 1pgqA1 LEU 249 HA 0.03 0.08 0.46 -0.75 4.35 4.17 1pgqA1 LEU 249 HB2 0.19 -0.04 -0.03 -0.04 1.64 1.72 1pgqA1 LEU 249 HB3 0.13 0.10 0.04 -0.04 1.64 1.87 1pgqA1 LEU 249 HG -0.02 0.00 -0.12 -0.04 1.64 1.46 1pgqA1 LEU 249 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1pgqA1 LEU 249 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 1pgqA1 LEU 250 H -0.05 0.21 -0.01 -0.55 8.37 7.98 1pgqA1 LEU 250 HA -0.07 0.00 0.30 -0.75 4.35 3.82 1pgqA1 LEU 250 HB2 -0.12 0.07 0.06 -0.04 1.64 1.62 1pgqA1 LEU 250 HB3 -0.16 0.04 0.09 -0.04 1.64 1.57 1pgqA1 LEU 250 HG -0.02 0.03 -0.12 -0.04 1.64 1.50 1pgqA1 LEU 250 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.71 1pgqA1 LEU 250 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.48 1pgqA1 PRO 251 HA 0.04 0.07 0.37 -0.51 4.44 4.41 1pgqA1 PRO 251 HB2 -0.00 0.08 -0.08 -0.04 2.28 2.24 1pgqA1 PRO 251 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1pgqA1 PRO 251 HG2 -0.18 -0.01 0.02 -0.04 2.03 1.82 1pgqA1 PRO 251 HG3 -0.08 0.02 0.02 -0.04 2.03 1.95 1pgqA1 PRO 251 HD2 -0.10 0.32 -0.46 -0.04 3.68 3.41 1pgqA1 PRO 251 HD3 -0.36 0.00 0.00 -0.04 3.65 3.25 1pgqA1 LYS 252 H -0.02 0.46 -0.70 -0.55 8.42 7.61 1pgqA1 LYS 252 HA -0.00 0.08 0.60 -0.75 4.32 4.25 1pgqA1 LYS 252 HB2 -0.01 0.13 0.07 -0.04 1.87 2.02 1pgqA1 LYS 252 HB3 -0.00 -0.11 0.06 -0.04 1.79 1.70 1pgqA1 LYS 252 HG2 -0.00 0.04 -0.07 -0.04 1.46 1.39 1pgqA1 LYS 252 HG3 0.01 -0.11 0.03 -0.04 1.46 1.34 1pgqA1 LYS 252 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1pgqA1 LYS 252 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 1pgqA1 LYS 252 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1pgqA1 LYS 252 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1pgqA1 ILE 253 H -0.02 0.47 0.03 -0.55 8.25 8.18 1pgqA1 ILE 253 HA -0.02 0.05 0.71 -0.75 4.18 4.17 1pgqA1 ILE 253 HB -0.04 -0.07 0.07 -0.04 1.89 1.80 1pgqA1 ILE 253 HG12 -0.07 -0.06 -0.02 -0.04 1.49 1.30 1pgqA1 ILE 253 HG13 -0.04 0.07 -0.12 -0.04 1.21 1.08 1pgqA1 ILE 253 HG23 -0.05 0.03 -0.03 -0.04 0.93 0.84 1pgqA1 ILE 253 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 1pgqA1 ARG 254 H -0.03 0.07 0.18 -0.55 8.46 8.13 1pgqA1 ARG 254 HA -0.02 0.07 0.42 -0.75 4.34 4.06 1pgqA1 ARG 254 HB2 -0.02 0.05 0.14 -0.04 1.90 2.03 1pgqA1 ARG 254 HB3 -0.03 -0.04 0.16 -0.04 1.80 1.85 1pgqA1 ARG 254 HG2 -0.02 -0.04 -0.14 -0.04 1.67 1.42 1pgqA1 ARG 254 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.59 1pgqA1 ARG 254 HD2 -0.01 0.04 0.02 -0.04 3.22 3.22 1pgqA1 ARG 254 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1pgqA1 ASP 255 H -0.02 0.18 0.12 -0.55 8.40 8.13 1pgqA1 ASP 255 HA -0.04 0.09 0.45 -0.75 4.63 4.38 1pgqA1 ASP 255 HB2 -0.04 -0.03 0.16 -0.04 2.71 2.76 1pgqA1 ASP 255 HB3 -0.02 0.08 0.09 -0.04 2.70 2.81 1pgqA1 SER 256 H -0.04 0.45 -0.17 -0.55 8.46 8.15 1pgqA1 SER 256 HA -0.04 0.17 0.48 -0.75 4.49 4.35 1pgqA1 SER 256 HB2 -0.03 -0.03 -0.20 -0.04 3.95 3.66 1pgqA1 SER 256 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.88 1pgqA1 ALA 257 H -0.06 0.17 -0.03 -0.55 8.40 7.93 1pgqA1 ALA 257 HA -0.09 0.01 0.63 -0.75 4.34 4.14 1pgqA1 ALA 257 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 1pgqA1 GLY 258 H -0.09 0.09 0.21 -0.55 8.43 8.09 1pgqA1 GLY 258 HA2 -0.07 0.13 0.55 -0.51 4.01 4.11 1pgqA1 GLY 258 HA3 -0.07 0.01 0.36 -0.51 4.01 3.80 1pgqA1 GLN 259 H -0.06 0.28 0.21 -0.55 8.47 8.35 1pgqA1 GLN 259 HA -0.06 0.14 0.51 -0.75 4.36 4.19 1pgqA1 GLN 259 HB2 -0.05 0.05 0.03 -0.04 2.15 2.13 1pgqA1 GLN 259 HB3 -0.01 -0.24 0.05 -0.04 2.02 1.78 1pgqA1 GLN 259 HG2 -0.13 0.05 -0.03 -0.04 2.40 2.25 1pgqA1 GLN 259 HG3 -0.08 0.16 -0.37 -0.04 2.39 2.05 1pgqA1 GLN 259 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1pgqA1 GLN 259 HE22 -0.03 0.12 -0.13 -0.04 7.69 7.61 1pgqA1 LYS 260 H -0.03 0.13 0.01 -0.55 8.42 7.97 1pgqA1 LYS 260 HA -0.11 0.25 0.74 -0.75 4.32 4.45 1pgqA1 LYS 260 HB2 -0.07 0.01 0.02 -0.04 1.87 1.79 1pgqA1 LYS 260 HB3 -0.12 -0.05 0.27 -0.04 1.79 1.85 1pgqA1 LYS 260 HG2 -0.06 -0.03 0.08 -0.04 1.46 1.42 1pgqA1 LYS 260 HG3 -0.06 0.07 0.13 -0.04 1.46 1.55 1pgqA1 LYS 260 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 1pgqA1 LYS 260 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1pgqA1 LYS 260 HE2 -0.05 -0.11 -0.33 -0.04 2.99 2.46 1pgqA1 LYS 260 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1pgqA1 GLY 261 H -0.21 0.20 -0.14 -0.55 8.43 7.73 1pgqA1 GLY 261 HA2 -0.49 0.05 0.36 -0.51 4.01 3.43 1pgqA1 GLY 261 HA3 -0.76 0.14 0.10 -0.51 4.01 2.98 1pgqA1 THR 262 H -0.68 0.56 0.22 -0.55 8.28 7.82 1pgqA1 THR 262 HA -0.87 0.09 0.46 -0.75 4.39 3.32 1pgqA1 THR 262 HB -0.25 0.02 0.03 -0.04 4.32 4.08 1pgqA1 THR 262 HG23 -0.12 0.04 0.10 -0.04 1.22 1.20 1pgqA1 GLY 263 H -0.74 0.08 -0.19 -0.55 8.43 7.03 1pgqA1 GLY 263 HA2 -0.63 0.07 0.34 -0.51 4.01 3.29 1pgqA1 GLY 263 HA3 -1.37 0.09 0.22 -0.51 4.01 2.44 1pgqA1 LYS 264 H -0.30 0.01 -0.24 -0.55 8.42 7.33 1pgqA1 LYS 264 HA -0.13 0.07 0.46 -0.75 4.32 3.97 1pgqA1 LYS 264 HB2 -0.14 -0.03 0.10 -0.04 1.87 1.76 1pgqA1 LYS 264 HB3 -0.36 0.22 0.16 -0.04 1.79 1.77 1pgqA1 LYS 264 HG2 0.05 0.02 -0.14 -0.04 1.46 1.34 1pgqA1 LYS 264 HG3 -0.04 0.04 0.01 -0.04 1.46 1.43 1pgqA1 LYS 264 HD2 -0.22 -0.16 0.09 -0.04 1.69 1.35 1pgqA1 LYS 264 HD3 -0.07 0.03 0.02 -0.04 1.68 1.62 1pgqA1 LYS 264 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 1pgqA1 LYS 264 HE3 0.05 0.05 -0.01 -0.04 2.99 3.04 1pgqA1 TRP 265 H -0.25 0.45 -0.20 -0.55 7.97 7.42 1pgqA1 TRP 265 HA -0.04 0.00 0.22 -0.75 4.62 4.05 1pgqA1 TRP 265 HB2 -0.09 0.19 0.15 -0.04 3.23 3.44 1pgqA1 TRP 265 HB3 -0.01 -0.06 0.02 -0.04 3.23 3.14 1pgqA1 TRP 265 HD1 -0.02 -0.02 -0.05 -0.04 7.22 7.09 1pgqA1 TRP 265 HE1 -0.02 -0.00 -0.03 -0.04 10.20 10.10 1pgqA1 TRP 265 HE3 -0.04 0.04 0.01 -0.04 7.59 7.56 1pgqA1 TRP 265 HZ2 -0.02 -0.01 -0.06 -0.04 7.44 7.31 1pgqA1 TRP 265 HZ3 -0.03 0.10 -0.16 -0.04 7.13 6.99 1pgqA1 TRP 265 HH2 -0.03 0.09 -0.05 -0.04 7.19 7.16 1pgqA1 THR 266 H -0.05 0.33 -0.18 -0.55 8.28 7.83 1pgqA1 THR 266 HA -0.09 0.02 0.40 -0.75 4.39 3.97 1pgqA1 THR 266 HB -0.16 0.04 0.21 -0.04 4.32 4.37 1pgqA1 THR 266 HG23 -0.14 -0.02 0.03 -0.04 1.22 1.05 1pgqA1 ALA 267 H -0.09 0.43 -0.07 -0.55 8.40 8.13 1pgqA1 ALA 267 HA -0.05 0.00 0.33 -0.75 4.34 3.87 1pgqA1 ALA 267 HB3 -0.13 0.04 0.11 -0.04 1.41 1.40 1pgqA1 ILE 268 H 0.02 0.52 -0.06 -0.55 8.25 8.18 1pgqA1 ILE 268 HA 0.01 0.01 0.37 -0.75 4.18 3.82 1pgqA1 ILE 268 HB 0.12 0.07 0.09 -0.04 1.89 2.12 1pgqA1 ILE 268 HG12 0.04 0.00 0.01 -0.04 1.49 1.51 1pgqA1 ILE 268 HG13 0.03 0.10 0.03 -0.04 1.21 1.33 1pgqA1 ILE 268 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1pgqA1 ILE 268 HD13 0.15 -0.03 -0.10 -0.04 0.88 0.86 1pgqA1 SER 269 H 0.06 0.55 -0.20 -0.55 8.46 8.32 1pgqA1 SER 269 HA 0.02 -0.01 0.34 -0.75 4.49 4.08 1pgqA1 SER 269 HB2 0.09 0.11 0.16 -0.04 3.95 4.26 1pgqA1 SER 269 HB3 0.36 -0.05 0.04 -0.04 3.93 4.24 1pgqA1 ALA 270 H 0.03 0.45 -0.06 -0.55 8.40 8.28 1pgqA1 ALA 270 HA 0.09 -0.04 0.44 -0.75 4.34 4.08 1pgqA1 ALA 270 HB3 0.01 0.08 0.21 -0.04 1.41 1.67 1pgqA1 LEU 271 H -0.00 0.44 -0.10 -0.55 8.37 8.16 1pgqA1 LEU 271 HA 0.01 0.01 0.34 -0.75 4.35 3.96 1pgqA1 LEU 271 HB2 -0.00 0.09 0.19 -0.04 1.64 1.88 1pgqA1 LEU 271 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 1pgqA1 LEU 271 HG 0.04 -0.01 -0.01 -0.04 1.64 1.61 1pgqA1 LEU 271 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1pgqA1 LEU 271 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1pgqA1 GLU 272 H -0.11 0.54 0.02 -0.55 8.60 8.50 1pgqA1 GLU 272 HA -0.13 0.00 0.38 -0.75 4.29 3.78 1pgqA1 GLU 272 HB2 -0.62 0.05 0.15 -0.04 2.09 1.63 1pgqA1 GLU 272 HB3 -0.50 -0.03 -0.00 -0.04 1.99 1.42 1pgqA1 GLU 272 HG2 -0.10 -0.03 0.04 -0.04 2.34 2.21 1pgqA1 GLU 272 HG3 -0.09 0.19 0.08 -0.04 2.34 2.47 1pgqA1 TYR 273 H -0.27 0.57 -0.08 -0.55 8.29 7.96 1pgqA1 TYR 273 HA -0.01 0.14 0.71 -0.75 4.56 4.65 1pgqA1 TYR 273 HB2 0.03 0.00 0.05 -0.04 3.06 3.11 1pgqA1 TYR 273 HB3 -0.03 -0.02 0.07 -0.04 2.98 2.96 1pgqA1 TYR 273 HD2 0.03 0.03 -0.04 -0.04 7.15 7.13 1pgqA1 TYR 273 HE2 0.19 -0.05 -0.05 -0.04 6.85 6.90 1pgqA1 GLY 274 H 0.02 0.42 -0.14 -0.55 8.43 8.18 1pgqA1 GLY 274 HA2 0.04 -0.01 0.26 -0.51 4.01 3.79 1pgqA1 GLY 274 HA3 0.06 0.06 0.46 -0.51 4.01 4.07 1pgqA1 VAL 275 H 0.07 0.53 0.10 -0.55 8.24 8.39 1pgqA1 VAL 275 HA 0.07 0.22 0.58 -0.75 4.13 4.25 1pgqA1 VAL 275 HB 0.07 -0.16 0.13 -0.04 2.12 2.12 1pgqA1 VAL 275 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 1pgqA1 VAL 275 HG23 0.13 0.02 -0.13 -0.04 0.95 0.94 1pgqA1 PRO 276 HA 0.04 0.11 0.30 -0.51 4.44 4.38 1pgqA1 PRO 276 HB2 0.17 -0.05 0.17 -0.04 2.28 2.53 1pgqA1 PRO 276 HB3 0.14 0.10 0.03 -0.04 2.02 2.25 1pgqA1 PRO 276 HG2 0.06 -0.05 0.07 -0.04 2.03 2.06 1pgqA1 PRO 276 HG3 0.28 0.09 0.07 -0.04 2.03 2.43 1pgqA1 PRO 276 HD2 0.08 0.09 0.17 -0.04 3.68 3.98 1pgqA1 PRO 276 HD3 0.11 0.31 0.16 -0.04 3.65 4.18 1pgqA1 VAL 277 H -0.01 0.61 0.01 -0.55 8.24 8.30 1pgqA1 VAL 277 HA -0.14 0.02 0.42 -0.75 4.13 3.68 1pgqA1 VAL 277 HB -0.03 0.06 0.16 -0.04 2.12 2.28 1pgqA1 VAL 277 HG13 -0.07 -0.05 -0.06 -0.04 0.97 0.75 1pgqA1 VAL 277 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.77 1pgqA1 THR 278 H -0.13 0.44 0.16 -0.55 8.28 8.21 1pgqA1 THR 278 HA 0.02 0.13 0.27 -0.75 4.39 4.06 1pgqA1 THR 278 HB 0.08 -0.03 -0.06 -0.04 4.32 4.26 1pgqA1 THR 278 HG23 0.08 0.05 -0.10 -0.04 1.22 1.20 1pgqA1 LEU 279 H -0.02 0.17 -0.04 -0.55 8.37 7.93 1pgqA1 LEU 279 HA 0.07 0.09 0.27 -0.75 4.35 4.03 1pgqA1 LEU 279 HB2 0.05 0.06 0.05 -0.04 1.64 1.75 1pgqA1 LEU 279 HB3 0.01 -0.01 0.06 -0.04 1.64 1.65 1pgqA1 LEU 279 HG 0.11 -0.06 0.03 -0.04 1.64 1.68 1pgqA1 LEU 279 HD13 0.13 0.02 -0.07 -0.04 0.93 0.96 1pgqA1 LEU 279 HD23 0.05 0.00 -0.12 -0.04 0.89 0.79 1pgqA1 ILE 280 H -0.04 0.13 -0.22 -0.55 8.25 7.57 1pgqA1 ILE 280 HA -0.02 0.03 0.26 -0.75 4.18 3.70 1pgqA1 ILE 280 HB -0.08 0.10 -0.01 -0.04 1.89 1.87 1pgqA1 ILE 280 HG12 -0.11 0.13 -0.21 -0.04 1.49 1.25 1pgqA1 ILE 280 HG13 -0.09 -0.10 -0.04 -0.04 1.21 0.95 1pgqA1 ILE 280 HG23 -0.13 0.01 -0.05 -0.04 0.93 0.72 1pgqA1 ILE 280 HD13 -0.15 0.01 -0.09 -0.04 0.88 0.61 1pgqA1 GLY 281 H -0.03 0.29 -0.34 -0.55 8.43 7.81 1pgqA1 GLY 281 HA2 -0.17 -0.00 0.44 -0.51 4.01 3.76 1pgqA1 GLY 281 HA3 -0.03 0.16 0.31 -0.51 4.01 3.94 1pgqA1 GLU 282 H 0.07 0.55 -0.12 -0.55 8.60 8.55 1pgqA1 GLU 282 HA 0.24 0.03 0.19 -0.75 4.29 3.99 1pgqA1 GLU 282 HB2 0.09 0.11 0.03 -0.04 2.09 2.28 1pgqA1 GLU 282 HB3 0.10 -0.14 -0.20 -0.04 1.99 1.71 1pgqA1 GLU 282 HG2 0.11 0.15 -0.03 -0.04 2.34 2.54 1pgqA1 GLU 282 HG3 0.11 -0.01 -0.22 -0.04 2.34 2.18 1pgqA1 ALA 283 H 0.04 0.50 -0.32 -0.55 8.40 8.06 1pgqA1 ALA 283 HA 0.02 0.02 0.53 -0.75 4.34 4.16 1pgqA1 ALA 283 HB3 0.04 0.05 -0.03 -0.04 1.41 1.43 1pgqA1 VAL 284 H -0.01 0.67 0.04 -0.55 8.24 8.39 1pgqA1 VAL 284 HA 0.04 -0.07 0.25 -0.75 4.13 3.59 1pgqA1 VAL 284 HB -0.31 0.18 0.20 -0.04 2.12 2.15 1pgqA1 VAL 284 HG13 -0.12 -0.04 -0.05 -0.04 0.97 0.72 1pgqA1 VAL 284 HG23 -0.01 0.07 -0.11 -0.04 0.95 0.85 1pgqA1 PHE 285 H -0.04 0.58 -0.15 -0.55 8.34 8.18 1pgqA1 PHE 285 HA 0.00 -0.01 0.39 -0.75 4.62 4.24 1pgqA1 PHE 285 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 1pgqA1 PHE 285 HB3 0.01 0.01 -0.02 -0.04 3.06 3.01 1pgqA1 PHE 285 HD2 0.01 -0.04 -0.11 -0.04 7.28 7.11 1pgqA1 PHE 285 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 1pgqA1 PHE 285 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1pgqA1 ALA 286 H 0.10 0.50 -0.20 -0.55 8.40 8.25 1pgqA1 ALA 286 HA 0.04 0.01 0.55 -0.75 4.34 4.19 1pgqA1 ALA 286 HB3 0.02 0.01 0.18 -0.04 1.41 1.58 1pgqA1 ARG 287 H -0.03 0.49 -0.13 -0.55 8.46 8.24 1pgqA1 ARG 287 HA -0.07 -0.01 0.51 -0.75 4.34 4.02 1pgqA1 ARG 287 HB2 -0.10 0.08 0.11 -0.04 1.90 1.95 1pgqA1 ARG 287 HB3 -0.12 0.10 -0.07 -0.04 1.80 1.67 1pgqA1 ARG 287 HG2 -0.19 -0.04 -0.01 -0.04 1.67 1.39 1pgqA1 ARG 287 HG3 -0.23 0.02 -0.03 -0.04 1.67 1.40 1pgqA1 ARG 287 HD2 -0.50 -0.13 -0.05 -0.04 3.22 2.50 1pgqA1 ARG 287 HD3 -0.33 0.27 -0.11 -0.04 3.22 3.01 1pgqA1 CYS 288 H 0.04 0.44 -0.07 -0.55 8.50 8.37 1pgqA1 CYS 288 HA 0.02 -0.01 0.39 -0.75 4.58 4.22 1pgqA1 CYS 288 HB2 0.16 0.14 0.18 -0.04 2.97 3.42 1pgqA1 CYS 288 HB3 0.09 -0.03 0.02 -0.04 2.97 3.01 1pgqA1 LEU 289 H 0.04 0.48 -0.18 -0.55 8.37 8.17 1pgqA1 LEU 289 HA 0.01 -0.00 0.35 -0.75 4.35 3.95 1pgqA1 LEU 289 HB2 0.03 0.11 0.18 -0.04 1.64 1.92 1pgqA1 LEU 289 HB3 0.01 0.09 0.11 -0.04 1.64 1.81 1pgqA1 LEU 289 HG -0.00 -0.03 0.02 -0.04 1.64 1.59 1pgqA1 LEU 289 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1pgqA1 LEU 289 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 1pgqA1 SER 290 H -0.01 0.44 -0.09 -0.55 8.46 8.25 1pgqA1 SER 290 HA -0.02 0.07 0.33 -0.75 4.49 4.11 1pgqA1 SER 290 HB2 -0.04 0.32 0.18 -0.04 3.95 4.37 1pgqA1 SER 290 HB3 -0.04 -0.01 0.14 -0.04 3.93 3.98 1pgqA1 SER 291 H -0.02 0.39 -0.36 -0.55 8.46 7.94 1pgqA1 SER 291 HA -0.02 -0.05 0.42 -0.75 4.49 4.09 1pgqA1 SER 291 HB2 -0.01 0.27 0.16 -0.04 3.95 4.34 1pgqA1 SER 291 HB3 -0.01 -0.12 0.10 -0.04 3.93 3.86 1pgqA1 LEU 292 H -0.01 0.53 -0.41 -0.55 8.37 7.94 1pgqA1 LEU 292 HA -0.01 -0.03 0.40 -0.75 4.35 3.96 1pgqA1 LEU 292 HB2 -0.00 0.35 0.24 -0.04 1.64 2.19 1pgqA1 LEU 292 HB3 -0.00 -0.15 0.23 -0.04 1.64 1.67 1pgqA1 LEU 292 HG -0.00 -0.07 0.03 -0.04 1.64 1.56 1pgqA1 LEU 292 HD13 0.00 0.07 -0.05 -0.04 0.93 0.92 1pgqA1 LEU 292 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 1pgqA1 LYS 293 H -0.01 0.51 -0.17 -0.55 8.42 8.20 1pgqA1 LYS 293 HA -0.01 0.13 0.21 -0.75 4.32 3.90 1pgqA1 LYS 293 HB2 -0.01 0.16 0.08 -0.04 1.87 2.05 1pgqA1 LYS 293 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 1pgqA1 LYS 293 HG2 -0.01 0.10 0.00 -0.04 1.46 1.51 1pgqA1 LYS 293 HG3 -0.01 -0.07 -0.08 -0.04 1.46 1.26 1pgqA1 LYS 293 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1pgqA1 LYS 293 HD3 -0.01 -0.03 -0.23 -0.04 1.68 1.37 1pgqA1 LYS 293 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1pgqA1 LYS 293 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 1pgqA1 ASP 294 H -0.01 0.12 0.02 -0.55 8.40 7.99 1pgqA1 ASP 294 HA -0.00 0.10 0.39 -0.75 4.63 4.36 1pgqA1 ASP 294 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 1pgqA1 ASP 294 HB3 -0.00 0.04 0.01 -0.04 2.70 2.71 1pgqA1 GLU 295 H -0.00 0.06 -0.28 -0.55 8.60 7.82 1pgqA1 GLU 295 HA -0.00 0.03 0.32 -0.75 4.29 3.88 1pgqA1 GLU 295 HB2 -0.00 -0.08 0.10 -0.04 2.09 2.06 1pgqA1 GLU 295 HB3 -0.00 0.17 0.10 -0.04 1.99 2.21 1pgqA1 GLU 295 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1pgqA1 GLU 295 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 1pgqA1 ARG 296 H -0.00 0.53 -0.13 -0.55 8.46 8.30 1pgqA1 ARG 296 HA -0.00 -0.02 0.41 -0.75 4.34 3.98 1pgqA1 ARG 296 HB2 -0.00 0.12 0.16 -0.04 1.90 2.14 1pgqA1 ARG 296 HB3 0.00 -0.02 0.04 -0.04 1.80 1.79 1pgqA1 ARG 296 HG2 -0.00 -0.07 0.03 -0.04 1.67 1.58 1pgqA1 ARG 296 HG3 -0.00 0.19 0.09 -0.04 1.67 1.91 1pgqA1 ARG 296 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1pgqA1 ARG 296 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.05 1pgqA1 ILE 297 H -0.00 0.49 -0.06 -0.55 8.25 8.13 1pgqA1 ILE 297 HA 0.00 0.01 0.36 -0.75 4.18 3.80 1pgqA1 ILE 297 HB -0.00 0.11 0.18 -0.04 1.89 2.14 1pgqA1 ILE 297 HG12 0.00 -0.03 0.06 -0.04 1.49 1.49 1pgqA1 ILE 297 HG13 -0.00 0.26 0.15 -0.04 1.21 1.58 1pgqA1 ILE 297 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 1pgqA1 ILE 297 HD13 -0.00 -0.04 -0.01 -0.04 0.88 0.78 1pgqA1 GLN 298 H -0.00 0.38 -0.32 -0.55 8.47 7.98 1pgqA1 GLN 298 HA -0.00 0.02 0.44 -0.75 4.36 4.07 1pgqA1 GLN 298 HB2 -0.00 0.20 0.22 -0.04 2.15 2.53 1pgqA1 GLN 298 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.96 1pgqA1 GLN 298 HG2 -0.00 0.10 0.03 -0.04 2.40 2.49 1pgqA1 GLN 298 HG3 -0.00 -0.10 -0.05 -0.04 2.39 2.20 1pgqA1 GLN 298 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1pgqA1 GLN 298 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1pgqA1 ALA 299 H -0.00 0.59 0.14 -0.55 8.40 8.58 1pgqA1 ALA 299 HA -0.00 -0.04 0.38 -0.75 4.34 3.92 1pgqA1 ALA 299 HB3 -0.00 0.00 0.15 -0.04 1.41 1.51 1pgqA1 SER 300 H 0.00 0.61 -0.19 -0.55 8.46 8.34 1pgqA1 SER 300 HA 0.00 0.07 0.29 -0.75 4.49 4.10 1pgqA1 SER 300 HB2 0.01 -0.04 0.06 -0.04 3.95 3.93 1pgqA1 SER 300 HB3 0.01 -0.02 0.08 -0.04 3.93 3.95 1pgqA1 LYS 301 H 0.00 0.33 -0.32 -0.55 8.42 7.87 1pgqA1 LYS 301 HA 0.00 0.03 0.53 -0.75 4.32 4.13 1pgqA1 LYS 301 HB2 -0.00 0.15 0.17 -0.04 1.87 2.16 1pgqA1 LYS 301 HB3 0.00 -0.09 0.08 -0.04 1.79 1.74 1pgqA1 LYS 301 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1pgqA1 LYS 301 HG3 0.00 0.35 0.18 -0.04 1.46 1.95 1pgqA1 LYS 301 HD2 0.00 -0.07 0.03 -0.04 1.69 1.62 1pgqA1 LYS 301 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1pgqA1 LYS 301 HE2 -0.00 0.05 -0.00 -0.04 2.99 3.00 1pgqA1 LYS 301 HE3 -0.00 0.01 0.06 -0.04 2.99 3.01 1pgqA1 LYS 302 H -0.00 0.27 -0.16 -0.55 8.42 7.98 1pgqA1 LYS 302 HA -0.00 0.10 0.75 -0.75 4.32 4.42 1pgqA1 LYS 302 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 1pgqA1 LYS 302 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 1pgqA1 LYS 302 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.36 1pgqA1 LYS 302 HG3 -0.00 0.00 0.04 -0.04 1.46 1.45 1pgqA1 LYS 302 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1pgqA1 LYS 302 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1pgqA1 LYS 302 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1pgqA1 LYS 302 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1pgqA1 LEU 303 H -0.00 0.76 0.24 -0.55 8.37 8.82 1pgqA1 LEU 303 HA -0.00 -0.01 0.59 -0.75 4.35 4.18 1pgqA1 LEU 303 HB2 -0.00 0.02 0.04 -0.04 1.64 1.66 1pgqA1 LEU 303 HB3 -0.00 0.01 0.00 -0.04 1.64 1.61 1pgqA1 LEU 303 HG -0.00 0.01 0.10 -0.04 1.64 1.71 1pgqA1 LEU 303 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1pgqA1 LEU 303 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 1pgqA1 LYS 304 H -0.00 0.07 0.20 -0.55 8.42 8.13 1pgqA1 LYS 304 HA -0.00 0.16 0.67 -0.75 4.32 4.39 1pgqA1 LYS 304 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.84 1pgqA1 LYS 304 HB3 -0.00 0.05 0.03 -0.04 1.79 1.83 1pgqA1 LYS 304 HG2 -0.00 0.10 -0.01 -0.04 1.46 1.51 1pgqA1 LYS 304 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 1pgqA1 LYS 304 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 1pgqA1 LYS 304 HD3 -0.00 0.12 -0.30 -0.04 1.68 1.46 1pgqA1 LYS 304 HE2 -0.00 0.11 -0.06 -0.04 2.99 2.99 1pgqA1 LYS 304 HE3 -0.00 -0.10 -0.02 -0.04 2.99 2.83 1pgqA1 GLY 305 H -0.00 0.10 0.12 -0.55 8.43 8.11 1pgqA1 GLY 305 HA2 -0.00 0.15 0.65 -0.51 4.01 4.29 1pgqA1 GLY 305 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 1pgqA1 PRO 306 HA -0.00 -0.03 0.52 -0.51 4.44 4.42 1pgqA1 PRO 306 HB2 -0.00 0.13 0.09 -0.04 2.28 2.46 1pgqA1 PRO 306 HB3 -0.00 -0.06 0.12 -0.04 2.02 2.04 1pgqA1 PRO 306 HG2 -0.01 0.04 -0.11 -0.04 2.03 1.91 1pgqA1 PRO 306 HG3 -0.00 0.10 -0.18 -0.04 2.03 1.91 1pgqA1 PRO 306 HD2 -0.01 0.09 0.15 -0.04 3.68 3.86 1pgqA1 PRO 306 HD3 -0.00 0.08 0.12 -0.04 3.65 3.81 1pgqA1 GLN 307 H -0.00 0.04 0.15 -0.55 8.47 8.11 1pgqA1 GLN 307 HA -0.00 0.01 0.37 -0.75 4.36 3.99 1pgqA1 GLN 307 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.21 1pgqA1 GLN 307 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1pgqA1 GLN 307 HG2 -0.01 0.09 -0.09 -0.04 2.40 2.36 1pgqA1 GLN 307 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 1pgqA1 GLN 307 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1pgqA1 GLN 307 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1pgqA1 ASN 308 H -0.00 0.05 0.15 -0.55 8.53 8.18 1pgqA1 ASN 308 HA -0.01 0.15 0.41 -0.75 4.76 4.56 1pgqA1 ASN 308 HB2 -0.00 0.06 0.10 -0.04 2.88 3.00 1pgqA1 ASN 308 HB3 -0.00 -0.08 0.19 -0.04 2.79 2.86 1pgqA1 ASN 308 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 1pgqA1 ASN 308 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.67 1pgqA1 ILE 309 H -0.00 0.31 0.15 -0.55 8.25 8.16 1pgqA1 ILE 309 HA -0.01 0.11 0.76 -0.75 4.18 4.28 1pgqA1 ILE 309 HB -0.01 0.02 0.12 -0.04 1.89 1.98 1pgqA1 ILE 309 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.32 1pgqA1 ILE 309 HG13 -0.01 0.12 -0.38 -0.04 1.21 0.90 1pgqA1 ILE 309 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 1pgqA1 ILE 309 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 1pgqA1 PRO 310 HA 0.02 0.06 0.39 -0.51 4.44 4.39 1pgqA1 PRO 310 HB2 -0.03 -0.02 -0.06 -0.04 2.28 2.13 1pgqA1 PRO 310 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1pgqA1 PRO 310 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 1pgqA1 PRO 310 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 1pgqA1 PRO 310 HD2 -0.02 0.04 0.14 -0.04 3.68 3.80 1pgqA1 PRO 310 HD3 -0.01 0.27 0.11 -0.04 3.65 3.98 1pgqA1 PHE 311 H 0.11 0.18 0.16 -0.55 8.34 8.24 1pgqA1 PHE 311 HA -0.10 0.06 0.54 -0.75 4.62 4.37 1pgqA1 PHE 311 HB2 -0.13 0.13 0.11 -0.04 3.15 3.22 1pgqA1 PHE 311 HB3 -0.08 0.00 0.13 -0.04 3.06 3.07 1pgqA1 PHE 311 HD2 -0.18 0.04 -0.13 -0.04 7.28 6.97 1pgqA1 PHE 311 HE2 -0.25 -0.06 -0.44 -0.04 7.38 6.59 1pgqA1 PHE 311 HZ -0.13 -0.09 -0.17 -0.04 7.32 6.88 1pgqA1 GLU 312 H -0.58 0.26 0.10 -0.55 8.60 7.84 1pgqA1 GLU 312 HA -0.28 0.07 0.68 -0.75 4.29 4.01 1pgqA1 GLU 312 HB2 -0.16 0.11 -0.09 -0.04 2.09 1.91 1pgqA1 GLU 312 HB3 -0.23 0.01 0.19 -0.04 1.99 1.91 1pgqA1 GLU 312 HG2 -0.15 -0.05 -0.02 -0.04 2.34 2.08 1pgqA1 GLU 312 HG3 -0.12 -0.02 0.02 -0.04 2.34 2.17 1pgqA1 GLY 313 H -0.39 0.38 0.08 -0.55 8.43 7.96 1pgqA1 GLY 313 HA2 -0.20 0.03 0.21 -0.51 4.01 3.54 1pgqA1 GLY 313 HA3 -0.49 0.12 0.54 -0.51 4.01 3.67 1pgqA1 ASP 314 H 0.11 0.16 0.13 -0.55 8.40 8.25 1pgqA1 ASP 314 HA 0.12 0.19 0.73 -0.75 4.63 4.92 1pgqA1 ASP 314 HB2 0.07 0.12 0.09 -0.04 2.71 2.95 1pgqA1 ASP 314 HB3 0.12 -0.03 0.16 -0.04 2.70 2.91 1pgqA1 LYS 315 H 0.16 0.24 0.22 -0.55 8.42 8.49 1pgqA1 LYS 315 HA 0.18 0.14 0.32 -0.75 4.32 4.21 1pgqA1 LYS 315 HB2 0.09 -0.05 0.17 -0.04 1.87 2.05 1pgqA1 LYS 315 HB3 0.08 0.04 0.03 -0.04 1.79 1.89 1pgqA1 LYS 315 HG2 0.15 0.05 0.03 -0.04 1.46 1.66 1pgqA1 LYS 315 HG3 0.16 0.03 0.11 -0.04 1.46 1.72 1pgqA1 LYS 315 HD2 0.06 -0.06 0.05 -0.04 1.69 1.70 1pgqA1 LYS 315 HD3 0.05 0.03 0.05 -0.04 1.68 1.76 1pgqA1 LYS 315 HE2 0.12 0.03 0.05 -0.04 2.99 3.15 1pgqA1 LYS 315 HE3 0.09 -0.05 0.05 -0.04 2.99 3.03 1pgqA1 LYS 316 H 0.10 0.11 -0.05 -0.55 8.42 8.03 1pgqA1 LYS 316 HA 0.08 0.12 0.40 -0.75 4.32 4.16 1pgqA1 LYS 316 HB2 0.07 -0.03 0.08 -0.04 1.87 1.95 1pgqA1 LYS 316 HB3 0.06 0.07 0.01 -0.04 1.79 1.88 1pgqA1 LYS 316 HG2 0.05 0.05 0.02 -0.04 1.46 1.54 1pgqA1 LYS 316 HG3 0.06 -0.06 0.07 -0.04 1.46 1.49 1pgqA1 LYS 316 HD2 0.04 0.03 0.00 -0.04 1.69 1.73 1pgqA1 LYS 316 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 1pgqA1 LYS 316 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 1pgqA1 LYS 316 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 1pgqA1 SER 317 H 0.13 0.07 -0.26 -0.55 8.46 7.85 1pgqA1 SER 317 HA 0.08 0.07 0.34 -0.75 4.49 4.22 1pgqA1 SER 317 HB2 0.19 0.12 0.08 -0.04 3.95 4.30 1pgqA1 SER 317 HB3 0.12 0.03 0.03 -0.04 3.93 4.07 1pgqA1 PHE 318 H 0.28 0.46 -0.20 -0.55 8.34 8.32 1pgqA1 PHE 318 HA 0.04 0.02 0.37 -0.75 4.62 4.29 1pgqA1 PHE 318 HB2 -0.06 0.09 0.04 -0.04 3.15 3.18 1pgqA1 PHE 318 HB3 -0.15 0.09 0.06 -0.04 3.06 3.01 1pgqA1 PHE 318 HD2 -0.11 -0.01 -0.09 -0.04 7.28 7.03 1pgqA1 PHE 318 HE2 -0.03 0.06 -0.10 -0.04 7.38 7.27 1pgqA1 PHE 318 HZ 0.02 0.07 0.03 -0.04 7.32 7.40 1pgqA1 LEU 319 H 0.12 0.60 -0.12 -0.55 8.37 8.43 1pgqA1 LEU 319 HA 0.08 -0.02 0.25 -0.75 4.35 3.90 1pgqA1 LEU 319 HB2 0.09 0.12 0.14 -0.04 1.64 1.94 1pgqA1 LEU 319 HB3 0.12 0.09 0.09 -0.04 1.64 1.90 1pgqA1 LEU 319 HG 0.34 -0.03 0.02 -0.04 1.64 1.92 1pgqA1 LEU 319 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 1pgqA1 LEU 319 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1pgqA1 GLU 320 H 0.04 0.36 -0.47 -0.55 8.60 7.98 1pgqA1 GLU 320 HA -0.06 0.01 0.45 -0.75 4.29 3.94 1pgqA1 GLU 320 HB2 0.02 0.09 0.21 -0.04 2.09 2.36 1pgqA1 GLU 320 HB3 -0.03 0.00 0.03 -0.04 1.99 1.95 1pgqA1 GLU 320 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1pgqA1 GLU 320 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 1pgqA1 ASP 321 H -0.08 0.63 0.09 -0.55 8.40 8.49 1pgqA1 ASP 321 HA -0.11 -0.08 0.36 -0.75 4.63 4.05 1pgqA1 ASP 321 HB2 -0.35 0.16 0.20 -0.04 2.71 2.68 1pgqA1 ASP 321 HB3 -0.12 0.03 0.02 -0.04 2.70 2.59 1pgqA1 ILE 322 H -0.30 0.56 -0.28 -0.55 8.25 7.68 1pgqA1 ILE 322 HA -0.14 -0.02 0.41 -0.75 4.18 3.68 1pgqA1 ILE 322 HB 0.10 0.13 0.07 -0.04 1.89 2.16 1pgqA1 ILE 322 HG12 -0.34 -0.04 -0.04 -0.04 1.49 1.03 1pgqA1 ILE 322 HG13 -0.78 0.21 -0.02 -0.04 1.21 0.58 1pgqA1 ILE 322 HG23 0.28 -0.00 0.00 -0.04 0.93 1.16 1pgqA1 ILE 322 HD13 -0.09 -0.00 -0.14 -0.04 0.88 0.60 1pgqA1 ARG 323 H -0.38 0.50 -0.12 -0.55 8.46 7.91 1pgqA1 ARG 323 HA -1.39 -0.03 0.38 -0.75 4.34 2.54 1pgqA1 ARG 323 HB2 -0.56 0.22 0.33 -0.04 1.90 1.84 1pgqA1 ARG 323 HB3 -0.53 -0.03 0.08 -0.04 1.80 1.28 1pgqA1 ARG 323 HG2 -3.00 0.00 0.06 -0.04 1.67 -1.31 1pgqA1 ARG 323 HG3 -0.71 0.01 0.03 -0.04 1.67 0.96 1pgqA1 ARG 323 HD2 -0.93 -0.04 0.04 -0.04 3.22 2.24 1pgqA1 ARG 323 HD3 -0.64 0.02 0.02 -0.04 3.22 2.58 1pgqA1 LYS 324 H -0.30 0.55 -0.17 -0.55 8.42 7.95 1pgqA1 LYS 324 HA -0.18 -0.02 0.38 -0.75 4.32 3.75 1pgqA1 LYS 324 HB2 -0.16 0.13 0.12 -0.04 1.87 1.92 1pgqA1 LYS 324 HB3 -0.14 -0.04 0.13 -0.04 1.79 1.69 1pgqA1 LYS 324 HG2 -0.19 -0.03 0.01 -0.04 1.46 1.22 1pgqA1 LYS 324 HG3 -0.11 0.00 -0.07 -0.04 1.46 1.24 1pgqA1 LYS 324 HD2 -0.07 0.03 0.03 -0.04 1.69 1.64 1pgqA1 LYS 324 HD3 -0.08 -0.05 0.02 -0.04 1.68 1.53 1pgqA1 LYS 324 HE2 -0.05 0.02 -0.07 -0.04 2.99 2.85 1pgqA1 LYS 324 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 1pgqA1 ALA 325 H -0.30 0.60 -0.13 -0.55 8.40 8.03 1pgqA1 ALA 325 HA -0.69 -0.03 0.53 -0.75 4.34 3.40 1pgqA1 ALA 325 HB3 -0.40 0.03 0.12 -0.04 1.41 1.12 1pgqA1 LEU 326 H -0.35 0.74 -0.01 -0.55 8.37 8.20 1pgqA1 LEU 326 HA -0.05 -0.04 0.32 -0.75 4.35 3.82 1pgqA1 LEU 326 HB2 -0.04 0.16 0.12 -0.04 1.64 1.84 1pgqA1 LEU 326 HB3 -0.17 0.10 0.04 -0.04 1.64 1.56 1pgqA1 LEU 326 HG 0.32 0.04 -0.09 -0.04 1.64 1.87 1pgqA1 LEU 326 HD13 0.22 -0.00 -0.06 -0.04 0.93 1.05 1pgqA1 LEU 326 HD23 0.11 -0.03 -0.09 -0.04 0.89 0.84 1pgqA1 TYR 327 H -0.22 0.48 -0.29 -0.55 8.29 7.71 1pgqA1 TYR 327 HA -0.30 -0.00 0.53 -0.75 4.56 4.04 1pgqA1 TYR 327 HB2 -0.30 0.07 0.08 -0.04 3.06 2.86 1pgqA1 TYR 327 HB3 -0.34 0.09 0.17 -0.04 2.98 2.87 1pgqA1 TYR 327 HD2 -0.25 0.02 -0.02 -0.04 7.15 6.86 1pgqA1 TYR 327 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 1pgqA1 ALA 328 H -0.62 0.73 0.08 -0.55 8.40 8.05 1pgqA1 ALA 328 HA -0.76 -0.03 0.37 -0.75 4.34 3.17 1pgqA1 ALA 328 HB3 -1.59 0.02 0.13 -0.04 1.41 -0.07 1pgqA1 SER 329 H -0.75 0.60 -0.26 -0.55 8.46 7.51 1pgqA1 SER 329 HA -0.03 -0.03 0.41 -0.75 4.49 4.08 1pgqA1 SER 329 HB2 -0.13 0.13 0.07 -0.04 3.95 3.98 1pgqA1 SER 329 HB3 0.13 -0.10 -0.05 -0.04 3.93 3.87 1pgqA1 LYS 330 H -0.19 0.59 -0.13 -0.55 8.42 8.14 1pgqA1 LYS 330 HA 0.07 -0.08 0.40 -0.75 4.32 3.95 1pgqA1 LYS 330 HB2 -0.10 0.14 0.18 -0.04 1.87 2.06 1pgqA1 LYS 330 HB3 -0.31 0.18 0.23 -0.04 1.79 1.85 1pgqA1 LYS 330 HG2 -1.01 -0.03 -0.12 -0.04 1.46 0.26 1pgqA1 LYS 330 HG3 0.00 -0.09 0.01 -0.04 1.46 1.34 1pgqA1 LYS 330 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1pgqA1 LYS 330 HD3 -0.21 0.05 -0.02 -0.04 1.68 1.45 1pgqA1 LYS 330 HE2 -0.13 0.03 -0.05 -0.04 2.99 2.80 1pgqA1 LYS 330 HE3 -0.81 -0.02 -0.04 -0.04 2.99 2.08 1pgqA1 ILE 331 H -0.29 0.60 -0.25 -0.55 8.25 7.76 1pgqA1 ILE 331 HA 0.20 -0.04 0.29 -0.75 4.18 3.88 1pgqA1 ILE 331 HB -0.25 0.32 0.18 -0.04 1.89 2.09 1pgqA1 ILE 331 HG12 0.26 -0.08 -0.01 -0.04 1.49 1.62 1pgqA1 ILE 331 HG13 -0.51 0.22 0.01 -0.04 1.21 0.88 1pgqA1 ILE 331 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1pgqA1 ILE 331 HD13 -0.34 -0.01 -0.06 -0.04 0.88 0.43 1pgqA1 ILE 332 H -0.04 0.52 -0.07 -0.55 8.25 8.12 1pgqA1 ILE 332 HA 0.15 -0.03 0.29 -0.75 4.18 3.83 1pgqA1 ILE 332 HB 0.18 0.13 0.23 -0.04 1.89 2.39 1pgqA1 ILE 332 HG12 0.53 0.11 0.07 -0.04 1.49 2.16 1pgqA1 ILE 332 HG13 0.47 -0.05 0.05 -0.04 1.21 1.63 1pgqA1 ILE 332 HG23 0.24 -0.02 -0.04 -0.04 0.93 1.07 1pgqA1 ILE 332 HD13 0.10 0.01 -0.01 -0.04 0.88 0.95 1pgqA1 SER 333 H 0.09 0.63 -0.22 -0.55 8.46 8.42 1pgqA1 SER 333 HA -0.02 -0.11 0.37 -0.75 4.49 3.97 1pgqA1 SER 333 HB2 0.05 0.04 0.05 -0.04 3.95 4.05 1pgqA1 SER 333 HB3 0.10 0.21 0.14 -0.04 3.93 4.34 1pgqA1 TYR 334 H 0.37 0.66 -0.05 -0.55 8.29 8.72 1pgqA1 TYR 334 HA 0.22 -0.02 0.48 -0.75 4.56 4.49 1pgqA1 TYR 334 HB2 0.27 0.20 0.18 -0.04 3.06 3.67 1pgqA1 TYR 334 HB3 0.34 -0.05 0.01 -0.04 2.98 3.24 1pgqA1 TYR 334 HD2 0.37 0.22 0.02 -0.04 7.15 7.72 1pgqA1 TYR 334 HE2 0.24 0.01 -0.04 -0.04 6.85 7.01 1pgqA1 ALA 335 H 0.17 0.72 -0.03 -0.55 8.40 8.71 1pgqA1 ALA 335 HA 0.13 -0.07 0.39 -0.75 4.34 4.04 1pgqA1 ALA 335 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1pgqA1 GLN 336 H -0.03 0.54 -0.20 -0.55 8.47 8.23 1pgqA1 GLN 336 HA -0.15 0.08 0.44 -0.75 4.36 3.98 1pgqA1 GLN 336 HB2 -0.14 0.10 0.16 -0.04 2.15 2.23 1pgqA1 GLN 336 HB3 -0.19 -0.12 -0.02 -0.04 2.02 1.65 1pgqA1 GLN 336 HG2 -0.89 0.08 0.04 -0.04 2.40 1.58 1pgqA1 GLN 336 HG3 -0.47 0.24 0.12 -0.04 2.39 2.24 1pgqA1 GLN 336 HE21 -0.27 -0.09 0.09 -0.04 6.97 6.65 1pgqA1 GLN 336 HE22 -2.02 0.11 0.09 -0.04 7.69 5.83 1pgqA1 GLY 337 H 0.01 0.52 -0.13 -0.55 8.43 8.28 1pgqA1 GLY 337 HA2 -0.06 -0.05 0.39 -0.51 4.01 3.79 1pgqA1 GLY 337 HA3 -0.06 0.07 0.37 -0.51 4.01 3.88 1pgqA1 PHE 338 H 0.36 0.64 -0.05 -0.55 8.34 8.73 1pgqA1 PHE 338 HA 0.07 -0.03 0.40 -0.75 4.62 4.30 1pgqA1 PHE 338 HB2 0.10 0.07 0.11 -0.04 3.15 3.39 1pgqA1 PHE 338 HB3 -0.09 0.02 0.04 -0.04 3.06 2.99 1pgqA1 PHE 338 HD2 0.05 0.14 0.02 -0.04 7.28 7.45 1pgqA1 PHE 338 HE2 0.13 0.02 -0.03 -0.04 7.38 7.45 1pgqA1 PHE 338 HZ -0.07 0.01 -0.10 -0.04 7.32 7.12 1pgqA1 MET 339 H 0.10 0.33 -0.36 -0.55 8.47 8.00 1pgqA1 MET 339 HA 0.04 0.09 0.46 -0.75 4.52 4.36 1pgqA1 MET 339 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 1pgqA1 MET 339 HB3 0.04 -0.02 0.02 -0.04 2.03 2.03 1pgqA1 MET 339 HG2 0.06 0.04 0.08 -0.04 2.63 2.77 1pgqA1 MET 339 HG3 0.05 0.11 0.13 -0.04 2.56 2.81 1pgqA1 MET 339 HE3 0.15 0.01 0.00 -0.04 2.10 2.22 1pgqA1 LEU 340 H 0.05 0.44 -0.24 -0.55 8.37 8.07 1pgqA1 LEU 340 HA 0.11 0.05 0.38 -0.75 4.35 4.14 1pgqA1 LEU 340 HB2 0.04 0.11 0.19 -0.04 1.64 1.93 1pgqA1 LEU 340 HB3 0.13 -0.01 0.10 -0.04 1.64 1.82 1pgqA1 LEU 340 HG 0.08 -0.01 0.01 -0.04 1.64 1.67 1pgqA1 LEU 340 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1pgqA1 LEU 340 HD23 0.32 -0.01 -0.11 -0.04 0.89 1.05 1pgqA1 LEU 341 H 0.12 0.40 -0.02 -0.55 8.37 8.32 1pgqA1 LEU 341 HA 0.32 -0.04 0.32 -0.75 4.35 4.20 1pgqA1 LEU 341 HB2 0.10 0.08 0.17 -0.04 1.64 1.95 1pgqA1 LEU 341 HB3 0.30 0.02 -0.03 -0.04 1.64 1.89 1pgqA1 LEU 341 HG 0.16 -0.02 -0.03 -0.04 1.64 1.71 1pgqA1 LEU 341 HD13 0.34 -0.01 -0.05 -0.04 0.93 1.17 1pgqA1 LEU 341 HD23 -0.17 0.02 -0.09 -0.04 0.89 0.60 1pgqA1 ARG 342 H 0.04 0.57 -0.25 -0.55 8.46 8.26 1pgqA1 ARG 342 HA 0.15 -0.01 0.39 -0.75 4.34 4.11 1pgqA1 ARG 342 HB2 -0.17 0.08 0.16 -0.04 1.90 1.93 1pgqA1 ARG 342 HB3 -0.00 0.15 0.19 -0.04 1.80 2.10 1pgqA1 ARG 342 HG2 0.02 -0.04 -0.05 -0.04 1.67 1.57 1pgqA1 ARG 342 HG3 -0.00 -0.04 0.08 -0.04 1.67 1.67 1pgqA1 ARG 342 HD2 -0.06 0.05 0.07 -0.04 3.22 3.24 1pgqA1 ARG 342 HD3 0.02 -0.01 0.08 -0.04 3.22 3.26 1pgqA1 GLN 343 H 0.03 0.56 -0.06 -0.55 8.47 8.46 1pgqA1 GLN 343 HA -0.05 0.04 0.39 -0.75 4.36 3.98 1pgqA1 GLN 343 HB2 0.03 0.08 0.15 -0.04 2.15 2.36 1pgqA1 GLN 343 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 1pgqA1 GLN 343 HG2 0.06 0.07 -0.06 -0.04 2.40 2.43 1pgqA1 GLN 343 HG3 -0.09 -0.06 -0.06 -0.04 2.39 2.13 1pgqA1 GLN 343 HE21 -0.05 -0.01 0.03 -0.04 6.97 6.90 1pgqA1 GLN 343 HE22 -0.10 -0.01 0.04 -0.04 7.69 7.58 1pgqA1 ALA 344 H -0.05 0.55 -0.17 -0.55 8.40 8.18 1pgqA1 ALA 344 HA -0.69 0.03 0.46 -0.75 4.34 3.38 1pgqA1 ALA 344 HB3 -0.40 0.01 0.02 -0.04 1.41 1.00 1pgqA1 ALA 345 H -0.04 0.53 -0.15 -0.55 8.40 8.20 1pgqA1 ALA 345 HA -0.04 -0.14 0.53 -0.75 4.34 3.93 1pgqA1 ALA 345 HB3 0.14 0.11 0.24 -0.04 1.41 1.85 1pgqA1 THR 346 H -0.13 0.45 -0.08 -0.55 8.28 7.97 1pgqA1 THR 346 HA -0.12 0.03 0.42 -0.75 4.39 3.97 1pgqA1 THR 346 HB -0.14 0.03 -0.00 -0.04 4.32 4.17 1pgqA1 THR 346 HG23 -0.04 -0.02 0.06 -0.04 1.22 1.18 1pgqA1 GLU 347 H -0.48 0.34 -0.19 -0.55 8.60 7.72 1pgqA1 GLU 347 HA -0.48 0.06 0.46 -0.75 4.29 3.57 1pgqA1 GLU 347 HB2 -0.79 0.27 0.19 -0.04 2.09 1.72 1pgqA1 GLU 347 HB3 -1.67 -0.07 0.12 -0.04 1.99 0.33 1pgqA1 GLU 347 HG2 -1.91 -0.07 -0.03 -0.04 2.34 0.29 1pgqA1 GLU 347 HG3 -1.23 -0.05 -0.05 -0.04 2.34 0.97 1pgqA1 PHE 348 H -0.82 0.59 0.03 -0.55 8.34 7.58 1pgqA1 PHE 348 HA -0.37 0.16 0.82 -0.75 4.62 4.47 1pgqA1 PHE 348 HB2 -2.13 0.02 -0.02 -0.04 3.15 0.98 1pgqA1 PHE 348 HB3 -0.66 -0.10 0.07 -0.04 3.06 2.34 1pgqA1 PHE 348 HD2 -1.02 0.07 -0.02 -0.04 7.28 6.27 1pgqA1 PHE 348 HE2 -0.37 -0.03 -0.05 -0.04 7.38 6.89 1pgqA1 PHE 348 HZ 0.23 -0.03 -0.06 -0.04 7.32 7.42 1pgqA1 GLY 349 H -0.38 0.32 -0.12 -0.55 8.43 7.71 1pgqA1 GLY 349 HA2 -0.10 0.14 0.35 -0.51 4.01 3.89 1pgqA1 GLY 349 HA3 -0.07 0.00 0.36 -0.51 4.01 3.79 1pgqA1 TRP 350 H -0.03 0.34 0.25 -0.55 7.97 7.98 1pgqA1 TRP 350 HA -0.02 0.12 0.81 -0.75 4.62 4.77 1pgqA1 TRP 350 HB2 -0.07 -0.02 -0.07 -0.04 3.23 3.03 1pgqA1 TRP 350 HB3 -0.08 -0.06 -0.02 -0.04 3.23 3.03 1pgqA1 TRP 350 HD1 -0.02 0.10 -0.18 -0.04 7.22 7.08 1pgqA1 TRP 350 HE1 -0.09 -0.09 -0.11 -0.04 10.20 9.87 1pgqA1 TRP 350 HE3 -0.13 0.03 -0.16 -0.04 7.59 7.29 1pgqA1 TRP 350 HZ2 -0.51 -0.09 -0.12 -0.04 7.44 6.68 1pgqA1 TRP 350 HZ3 -0.59 0.00 -0.13 -0.04 7.13 6.37 1pgqA1 TRP 350 HH2 -1.03 -0.05 -0.17 -0.04 7.19 5.90 1pgqA1 THR 351 H 0.12 0.16 0.07 -0.55 8.28 8.08 1pgqA1 THR 351 HA 0.02 0.17 0.78 -0.75 4.39 4.61 1pgqA1 THR 351 HB 0.00 -0.02 0.22 -0.04 4.32 4.49 1pgqA1 THR 351 HG23 -0.01 0.02 0.02 -0.04 1.22 1.22 1pgqA1 LEU 352 H -0.05 0.21 0.00 -0.55 8.37 7.98 1pgqA1 LEU 352 HA -0.18 0.27 0.71 -0.75 4.35 4.39 1pgqA1 LEU 352 HB2 -0.30 0.00 -0.03 -0.04 1.64 1.27 1pgqA1 LEU 352 HB3 -0.22 -0.03 -0.05 -0.04 1.64 1.29 1pgqA1 LEU 352 HG 0.24 0.03 -0.11 -0.04 1.64 1.77 1pgqA1 LEU 352 HD13 0.27 -0.00 -0.08 -0.04 0.93 1.08 1pgqA1 LEU 352 HD23 -0.20 0.01 -0.13 -0.04 0.89 0.53 1pgqA1 ASN 353 H -0.27 0.25 0.13 -0.55 8.53 8.09 1pgqA1 ASN 353 HA -0.33 0.24 0.83 -0.75 4.76 4.75 1pgqA1 ASN 353 HB2 -0.14 0.16 0.07 -0.04 2.88 2.92 1pgqA1 ASN 353 HB3 -0.17 0.02 0.22 -0.04 2.79 2.82 1pgqA1 ASN 353 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.97 1pgqA1 ASN 353 HD22 -0.06 0.11 0.02 -0.04 7.74 7.77 1pgqA1 TYR 354 H -0.70 0.36 0.05 -0.55 8.29 7.45 1pgqA1 TYR 354 HA -0.22 0.03 0.25 -0.75 4.56 3.87 1pgqA1 TYR 354 HB2 -1.28 0.07 0.10 -0.04 3.06 1.91 1pgqA1 TYR 354 HB3 -1.11 -0.03 0.03 -0.04 2.98 1.83 1pgqA1 TYR 354 HD2 -0.13 -0.00 -0.01 -0.04 7.15 6.96 1pgqA1 TYR 354 HE2 0.02 0.04 -0.10 -0.04 6.85 6.77 1pgqA1 GLY 355 H -0.12 0.18 -0.13 -0.55 8.43 7.82 1pgqA1 GLY 355 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1pgqA1 GLY 355 HA3 0.03 0.16 0.23 -0.51 4.01 3.92 1pgqA1 GLY 356 H -0.13 0.11 -0.40 -0.55 8.43 7.46 1pgqA1 GLY 356 HA2 -0.07 0.10 0.33 -0.51 4.01 3.86 1pgqA1 GLY 356 HA3 -0.12 0.10 0.27 -0.51 4.01 3.75 1pgqA1 ILE 357 H -0.22 0.46 -0.08 -0.55 8.25 7.87 1pgqA1 ILE 357 HA -0.43 0.04 0.36 -0.75 4.18 3.39 1pgqA1 ILE 357 HB -0.26 0.16 0.12 -0.04 1.89 1.87 1pgqA1 ILE 357 HG12 -0.30 -0.04 -0.01 -0.04 1.49 1.09 1pgqA1 ILE 357 HG13 -0.26 0.08 0.05 -0.04 1.21 1.03 1pgqA1 ILE 357 HG23 -1.24 -0.02 -0.16 -0.04 0.93 -0.54 1pgqA1 ILE 357 HD13 -0.14 -0.03 -0.14 -0.04 0.88 0.53 1pgqA1 ALA 358 H -0.15 0.58 -0.14 -0.55 8.40 8.14 1pgqA1 ALA 358 HA 0.07 -0.06 0.26 -0.75 4.34 3.86 1pgqA1 ALA 358 HB3 0.02 0.05 0.05 -0.04 1.41 1.50 1pgqA1 LEU 359 H -0.06 0.51 -0.33 -0.55 8.37 7.94 1pgqA1 LEU 359 HA 0.04 -0.04 0.37 -0.75 4.35 3.97 1pgqA1 LEU 359 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1pgqA1 LEU 359 HB3 -0.03 0.28 0.18 -0.04 1.64 2.02 1pgqA1 LEU 359 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 1pgqA1 LEU 359 HD13 0.02 -0.00 -0.22 -0.04 0.93 0.69 1pgqA1 LEU 359 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.81 1pgqA1 MET 360 H -0.12 0.50 -0.03 -0.55 8.47 8.28 1pgqA1 MET 360 HA 0.03 -0.01 0.41 -0.75 4.52 4.20 1pgqA1 MET 360 HB2 -0.23 0.05 0.10 -0.04 2.15 2.03 1pgqA1 MET 360 HB3 -0.00 -0.04 -0.03 -0.04 2.03 1.91 1pgqA1 MET 360 HG2 -0.03 -0.05 -0.19 -0.04 2.63 2.32 1pgqA1 MET 360 HG3 -0.10 0.25 -0.02 -0.04 2.56 2.66 1pgqA1 MET 360 HE3 -0.20 0.01 -0.30 -0.04 2.10 1.57 1pgqA1 TRP 361 H 0.12 0.39 -0.55 -0.55 7.97 7.38 1pgqA1 TRP 361 HA 0.02 0.01 0.65 -0.75 4.62 4.54 1pgqA1 TRP 361 HB2 0.18 0.17 -0.02 -0.04 3.23 3.52 1pgqA1 TRP 361 HB3 0.20 -0.14 0.01 -0.04 3.23 3.26 1pgqA1 TRP 361 HD1 -0.10 0.09 -0.40 -0.04 7.22 6.76 1pgqA1 TRP 361 HE1 -0.07 -0.03 -0.20 -0.04 10.20 9.85 1pgqA1 TRP 361 HE3 0.34 0.02 -0.09 -0.04 7.59 7.81 1pgqA1 TRP 361 HZ2 -0.07 0.09 -0.05 -0.04 7.44 7.37 1pgqA1 TRP 361 HZ3 -0.35 -0.03 -0.10 -0.04 7.13 6.61 1pgqA1 TRP 361 HH2 -0.41 -0.04 -0.14 -0.04 7.19 6.56 1pgqA1 ARG 362 H 0.17 0.61 -0.22 -0.55 8.46 8.47 1pgqA1 ARG 362 HA 0.19 -0.05 0.58 -0.75 4.34 4.31 1pgqA1 ARG 362 HB2 0.10 0.07 0.11 -0.04 1.90 2.14 1pgqA1 ARG 362 HB3 0.08 0.06 0.00 -0.04 1.80 1.90 1pgqA1 ARG 362 HG2 0.10 -0.05 0.13 -0.04 1.67 1.81 1pgqA1 ARG 362 HG3 0.10 -0.12 -0.03 -0.04 1.67 1.58 1pgqA1 ARG 362 HD2 0.04 -0.02 -0.07 -0.04 3.22 3.13 1pgqA1 ARG 362 HD3 0.05 0.02 -0.07 -0.04 3.22 3.18 1pgqA1 GLY 363 H 0.11 0.38 -0.15 -0.55 8.43 8.23 1pgqA1 GLY 363 HA2 0.05 0.10 0.64 -0.51 4.01 4.29 1pgqA1 GLY 363 HA3 0.05 0.07 0.13 -0.51 4.01 3.74 1pgqA1 GLY 364 H -0.01 0.18 0.01 -0.55 8.43 8.06 1pgqA1 GLY 364 HA2 -0.02 0.32 0.43 -0.51 4.01 4.22 1pgqA1 GLY 364 HA3 0.00 0.14 0.68 -0.51 4.01 4.31 1pgqA1 CYS 365 H 0.02 0.40 -0.17 -0.55 8.50 8.21 1pgqA1 CYS 365 HA 0.00 -0.06 0.23 -0.75 4.58 3.99 1pgqA1 CYS 365 HB2 -0.02 -0.15 0.02 -0.04 2.97 2.77 1pgqA1 CYS 365 HB3 -0.09 0.17 0.05 -0.04 2.97 3.06 1pgqA1 ILE 366 H 0.14 0.05 0.11 -0.55 8.25 7.99 1pgqA1 ILE 366 HA 0.21 0.13 0.29 -0.75 4.18 4.06 1pgqA1 ILE 366 HB 0.10 -0.05 0.09 -0.04 1.89 1.99 1pgqA1 ILE 366 HG12 0.13 0.02 0.02 -0.04 1.49 1.61 1pgqA1 ILE 366 HG13 0.24 0.10 0.03 -0.04 1.21 1.54 1pgqA1 ILE 366 HG23 0.17 0.01 -0.06 -0.04 0.93 1.01 1pgqA1 ILE 366 HD13 0.08 -0.02 0.03 -0.04 0.88 0.93 1pgqA1 ILE 367 H 0.20 0.03 -0.37 -0.55 8.25 7.56 1pgqA1 ILE 367 HA 0.18 0.11 0.58 -0.75 4.18 4.30 1pgqA1 ILE 367 HB 0.24 0.01 0.08 -0.04 1.89 2.18 1pgqA1 ILE 367 HG12 0.16 -0.13 -0.07 -0.04 1.49 1.42 1pgqA1 ILE 367 HG13 0.23 0.25 -0.21 -0.04 1.21 1.44 1pgqA1 ILE 367 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.69 1pgqA1 ILE 367 HD13 -0.30 -0.00 -0.04 -0.04 0.88 0.50 1pgqA1 ARG 368 H 0.17 0.38 -0.44 -0.55 8.46 8.01 1pgqA1 ARG 368 HA 0.20 0.21 0.32 -0.75 4.34 4.31 1pgqA1 ARG 368 HB2 0.10 0.20 -0.08 -0.04 1.90 2.07 1pgqA1 ARG 368 HB3 0.09 -0.02 -0.30 -0.04 1.80 1.52 1pgqA1 ARG 368 HG2 0.07 -0.02 -0.01 -0.04 1.67 1.68 1pgqA1 ARG 368 HG3 0.10 -0.14 -0.06 -0.04 1.67 1.53 1pgqA1 ARG 368 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.04 1pgqA1 ARG 368 HD3 -0.10 0.13 -0.32 -0.04 3.22 2.89 1pgqA1 SER 369 H 0.18 0.33 0.33 -0.55 8.46 8.75 1pgqA1 SER 369 HA 0.15 0.07 0.42 -0.75 4.49 4.38 1pgqA1 SER 369 HB2 0.19 0.10 0.28 -0.04 3.95 4.48 1pgqA1 SER 369 HB3 0.18 0.10 0.30 -0.04 3.93 4.48 1pgqA1 VAL 370 H 0.12 0.49 0.24 -0.55 8.24 8.54 1pgqA1 VAL 370 HA 0.07 0.06 0.49 -0.75 4.13 4.00 1pgqA1 VAL 370 HB 0.10 0.11 0.18 -0.04 2.12 2.46 1pgqA1 VAL 370 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.94 1pgqA1 VAL 370 HG23 0.06 0.02 0.09 -0.04 0.95 1.08 1pgqA1 PHE 371 H 0.27 0.20 -0.15 -0.55 8.34 8.11 1pgqA1 PHE 371 HA 0.10 0.04 0.41 -0.75 4.62 4.42 1pgqA1 PHE 371 HB2 0.07 0.15 0.11 -0.04 3.15 3.44 1pgqA1 PHE 371 HB3 0.01 0.01 0.06 -0.04 3.06 3.10 1pgqA1 PHE 371 HD2 -0.10 0.05 -0.06 -0.04 7.28 7.13 1pgqA1 PHE 371 HE2 -0.43 -0.01 -0.09 -0.04 7.38 6.81 1pgqA1 PHE 371 HZ -0.16 -0.04 -0.10 -0.04 7.32 6.98 1pgqA1 LEU 372 H 0.18 0.30 -0.14 -0.55 8.37 8.16 1pgqA1 LEU 372 HA 0.00 -0.06 0.18 -0.75 4.35 3.72 1pgqA1 LEU 372 HB2 0.19 0.13 0.07 -0.04 1.64 1.99 1pgqA1 LEU 372 HB3 0.19 0.15 -0.06 -0.04 1.64 1.88 1pgqA1 LEU 372 HG 0.46 0.12 -0.38 -0.04 1.64 1.80 1pgqA1 LEU 372 HD13 0.69 -0.05 -0.02 -0.04 0.93 1.51 1pgqA1 LEU 372 HD23 0.37 -0.05 -0.01 -0.04 0.89 1.15 1pgqA1 GLY 373 H 0.02 0.32 -0.62 -0.55 8.43 7.60 1pgqA1 GLY 373 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1pgqA1 GLY 373 HA3 -0.02 0.13 0.32 -0.51 4.01 3.93 1pgqA1 LYS 374 H -0.13 0.43 0.08 -0.55 8.42 8.25 1pgqA1 LYS 374 HA -0.27 0.03 0.39 -0.75 4.32 3.72 1pgqA1 LYS 374 HB2 -0.22 0.12 0.14 -0.04 1.87 1.87 1pgqA1 LYS 374 HB3 -0.71 -0.08 0.01 -0.04 1.79 0.97 1pgqA1 LYS 374 HG2 -0.30 0.01 0.05 -0.04 1.46 1.17 1pgqA1 LYS 374 HG3 -0.33 0.02 0.02 -0.04 1.46 1.13 1pgqA1 LYS 374 HD2 -1.35 0.01 -0.01 -0.04 1.69 0.30 1pgqA1 LYS 374 HD3 -1.59 -0.06 0.01 -0.04 1.68 -0.01 1pgqA1 LYS 374 HE2 -0.29 0.03 -0.02 -0.04 2.99 2.66 1pgqA1 LYS 374 HE3 -0.41 0.02 -0.02 -0.04 2.99 2.54 1pgqA1 ILE 375 H -0.12 0.43 -0.31 -0.55 8.25 7.70 1pgqA1 ILE 375 HA 0.11 -0.02 0.39 -0.75 4.18 3.90 1pgqA1 ILE 375 HB -0.05 0.21 0.09 -0.04 1.89 2.11 1pgqA1 ILE 375 HG12 -0.51 -0.06 -0.04 -0.04 1.49 0.84 1pgqA1 ILE 375 HG13 -0.62 0.11 -0.09 -0.04 1.21 0.57 1pgqA1 ILE 375 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.59 1pgqA1 ILE 375 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.65 1pgqA1 LYS 376 H -0.00 0.55 -0.19 -0.55 8.42 8.23 1pgqA1 LYS 376 HA 0.11 -0.07 0.36 -0.75 4.32 3.96 1pgqA1 LYS 376 HB2 0.03 0.07 0.10 -0.04 1.87 2.02 1pgqA1 LYS 376 HB3 0.00 0.17 0.20 -0.04 1.79 2.12 1pgqA1 LYS 376 HG2 0.03 -0.10 -0.12 -0.04 1.46 1.23 1pgqA1 LYS 376 HG3 0.02 0.15 0.10 -0.04 1.46 1.68 1pgqA1 LYS 376 HD2 0.01 0.00 -0.03 -0.04 1.69 1.64 1pgqA1 LYS 376 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1pgqA1 LYS 376 HE2 0.00 0.03 -0.10 -0.04 2.99 2.89 1pgqA1 LYS 376 HE3 0.01 0.03 -0.06 -0.04 2.99 2.94 1pgqA1 ASP 377 H -0.04 0.52 -0.07 -0.55 8.40 8.26 1pgqA1 ASP 377 HA -0.00 0.05 0.65 -0.75 4.63 4.57 1pgqA1 ASP 377 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.73 1pgqA1 ASP 377 HB3 -0.04 0.03 0.05 -0.04 2.70 2.70 1pgqA1 ALA 378 H -0.05 0.39 -0.45 -0.55 8.40 7.74 1pgqA1 ALA 378 HA -0.08 -0.00 0.55 -0.75 4.34 4.06 1pgqA1 ALA 378 HB3 -0.12 0.04 0.14 -0.04 1.41 1.42 1pgqA1 PHE 379 H -0.03 0.39 -0.10 -0.55 8.34 8.04 1pgqA1 PHE 379 HA 0.02 0.31 0.35 -0.75 4.62 4.55 1pgqA1 PHE 379 HB2 -0.03 0.09 0.06 -0.04 3.15 3.22 1pgqA1 PHE 379 HB3 0.03 -0.12 0.06 -0.04 3.06 3.00 1pgqA1 PHE 379 HD2 -0.06 0.11 -0.06 -0.04 7.28 7.23 1pgqA1 PHE 379 HE2 -0.44 0.06 -0.12 -0.04 7.38 6.83 1pgqA1 PHE 379 HZ -0.29 -0.07 -0.10 -0.04 7.32 6.81 1pgqA1 ASP 380 H 0.06 0.21 -0.24 -0.55 8.40 7.88 1pgqA1 ASP 380 HA 0.06 0.08 0.67 -0.75 4.63 4.68 1pgqA1 ASP 380 HB2 0.01 -0.02 0.14 -0.04 2.71 2.79 1pgqA1 ASP 380 HB3 0.02 0.01 -0.01 -0.04 2.70 2.67 1pgqA1 ARG 381 H -0.00 0.40 -0.17 -0.55 8.46 8.14 1pgqA1 ARG 381 HA 0.00 -0.00 0.39 -0.75 4.34 3.98 1pgqA1 ARG 381 HB2 -0.03 0.37 0.29 -0.04 1.90 2.49 1pgqA1 ARG 381 HB3 -0.02 0.03 0.02 -0.04 1.80 1.79 1pgqA1 ARG 381 HG2 -0.01 -0.02 0.08 -0.04 1.67 1.68 1pgqA1 ARG 381 HG3 -0.02 -0.02 0.09 -0.04 1.67 1.69 1pgqA1 ARG 381 HD2 -0.02 -0.08 0.06 -0.04 3.22 3.14 1pgqA1 ARG 381 HD3 -0.02 -0.04 0.04 -0.04 3.22 3.16 1pgqA1 ASN 382 H 0.02 0.24 -0.63 -0.55 8.53 7.63 1pgqA1 ASN 382 HA 0.04 0.13 0.49 -0.75 4.76 4.67 1pgqA1 ASN 382 HB2 0.02 0.13 -0.07 -0.04 2.88 2.92 1pgqA1 ASN 382 HB3 -0.00 -0.02 0.07 -0.04 2.79 2.80 1pgqA1 ASN 382 HD21 0.04 0.02 -0.11 -0.04 7.03 6.94 1pgqA1 ASN 382 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1pgqA1 PRO 383 HA 0.29 0.06 0.78 -0.51 4.44 5.06 1pgqA1 PRO 383 HB2 0.08 -0.04 0.15 -0.04 2.28 2.43 1pgqA1 PRO 383 HB3 0.09 0.12 0.20 -0.04 2.02 2.39 1pgqA1 PRO 383 HG2 0.07 -0.01 -0.02 -0.04 2.03 2.03 1pgqA1 PRO 383 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 1pgqA1 PRO 383 HD2 0.06 0.08 0.10 -0.04 3.68 3.88 1pgqA1 PRO 383 HD3 0.07 0.36 -0.01 -0.04 3.65 4.03 1pgqA1 GLY 384 H 0.11 0.08 -0.32 -0.55 8.43 7.75 1pgqA1 GLY 384 HA2 0.15 0.23 0.80 -0.51 4.01 4.68 1pgqA1 GLY 384 HA3 0.09 0.00 0.26 -0.51 4.01 3.86 1pgqA1 LEU 385 H 0.18 0.20 -0.40 -0.55 8.37 7.80 1pgqA1 LEU 385 HA 0.07 -0.03 0.27 -0.75 4.35 3.90 1pgqA1 LEU 385 HB2 0.00 0.21 0.05 -0.04 1.64 1.86 1pgqA1 LEU 385 HB3 0.13 -0.01 -0.05 -0.04 1.64 1.68 1pgqA1 LEU 385 HG -0.04 -0.15 -0.44 -0.04 1.64 0.97 1pgqA1 LEU 385 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1pgqA1 LEU 385 HD23 -0.53 0.01 -0.17 -0.04 0.89 0.16 1pgqA1 GLN 386 H 0.08 0.09 0.15 -0.55 8.47 8.24 1pgqA1 GLN 386 HA 0.08 0.22 0.74 -0.75 4.36 4.65 1pgqA1 GLN 386 HB2 0.08 -0.03 0.16 -0.04 2.15 2.32 1pgqA1 GLN 386 HB3 0.11 -0.01 -0.03 -0.04 2.02 2.04 1pgqA1 GLN 386 HG2 0.08 -0.01 0.06 -0.04 2.40 2.48 1pgqA1 GLN 386 HG3 0.07 0.09 0.05 -0.04 2.39 2.57 1pgqA1 GLN 386 HE21 0.05 -0.00 0.01 -0.04 6.97 6.99 1pgqA1 GLN 386 HE22 0.06 0.00 0.02 -0.04 7.69 7.73 1pgqA1 ASN 387 H 0.09 0.14 -0.06 -0.55 8.53 8.15 1pgqA1 ASN 387 HA 0.09 0.16 0.67 -0.75 4.76 4.93 1pgqA1 ASN 387 HB2 0.17 0.19 -0.32 -0.04 2.88 2.88 1pgqA1 ASN 387 HB3 0.22 -0.03 -0.02 -0.04 2.79 2.92 1pgqA1 ASN 387 HD21 -0.15 -0.01 -0.07 -0.04 7.03 6.75 1pgqA1 ASN 387 HD22 0.04 0.11 -0.04 -0.04 7.74 7.82 1pgqA1 LEU 388 H 0.05 0.27 0.08 -0.55 8.37 8.21 1pgqA1 LEU 388 HA -0.14 0.08 0.35 -0.75 4.35 3.88 1pgqA1 LEU 388 HB2 -0.04 0.07 0.12 -0.04 1.64 1.75 1pgqA1 LEU 388 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.55 1pgqA1 LEU 388 HG -0.88 -0.03 0.02 -0.04 1.64 0.71 1pgqA1 LEU 388 HD13 -0.40 0.01 -0.01 -0.04 0.93 0.49 1pgqA1 LEU 388 HD23 -0.45 0.01 -0.12 -0.04 0.89 0.29 1pgqA1 LEU 389 H 0.08 0.11 -0.36 -0.55 8.37 7.65 1pgqA1 LEU 389 HA 0.16 0.04 0.27 -0.75 4.35 4.06 1pgqA1 LEU 389 HB2 0.23 0.03 -0.06 -0.04 1.64 1.80 1pgqA1 LEU 389 HB3 0.28 0.08 -0.03 -0.04 1.64 1.93 1pgqA1 LEU 389 HG 0.14 -0.10 -0.06 -0.04 1.64 1.57 1pgqA1 LEU 389 HD13 0.30 0.03 -0.06 -0.04 0.93 1.16 1pgqA1 LEU 389 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.91 1pgqA1 LEU 390 H 0.12 0.47 -0.32 -0.55 8.37 8.09 1pgqA1 LEU 390 HA 0.11 0.16 0.66 -0.75 4.35 4.52 1pgqA1 LEU 390 HB2 0.11 0.13 0.12 -0.04 1.64 1.96 1pgqA1 LEU 390 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 1pgqA1 LEU 390 HG 0.06 0.03 0.04 -0.04 1.64 1.73 1pgqA1 LEU 390 HD13 0.17 0.02 -0.15 -0.04 0.93 0.92 1pgqA1 LEU 390 HD23 0.09 -0.01 0.01 -0.04 0.89 0.95 1pgqA1 ASP 391 H 0.12 0.37 -0.21 -0.55 8.40 8.14 1pgqA1 ASP 391 HA 0.03 0.14 0.66 -0.75 4.63 4.70 1pgqA1 ASP 391 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 1pgqA1 ASP 391 HB3 0.35 0.09 0.19 -0.04 2.70 3.29 1pgqA1 ASP 392 H 0.01 0.22 0.15 -0.55 8.40 8.24 1pgqA1 ASP 392 HA 0.00 0.09 0.13 -0.75 4.63 4.09 1pgqA1 ASP 392 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 1pgqA1 ASP 392 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1pgqA1 PHE 393 H -0.02 0.10 -0.20 -0.55 8.34 7.67 1pgqA1 PHE 393 HA -0.18 0.09 0.30 -0.75 4.62 4.08 1pgqA1 PHE 393 HB2 -0.31 0.05 0.07 -0.04 3.15 2.92 1pgqA1 PHE 393 HB3 -0.81 -0.03 0.06 -0.04 3.06 2.24 1pgqA1 PHE 393 HD2 -0.90 0.00 -0.08 -0.04 7.28 6.25 1pgqA1 PHE 393 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 1pgqA1 PHE 393 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1pgqA1 PHE 394 H -0.38 0.21 -0.05 -0.55 8.34 7.56 1pgqA1 PHE 394 HA -0.21 -0.00 0.48 -0.75 4.62 4.13 1pgqA1 PHE 394 HB2 -0.00 0.27 0.13 -0.04 3.15 3.51 1pgqA1 PHE 394 HB3 -0.02 -0.07 -0.05 -0.04 3.06 2.88 1pgqA1 PHE 394 HD2 0.03 0.07 0.04 -0.04 7.28 7.38 1pgqA1 PHE 394 HE2 -0.11 0.03 -0.05 -0.04 7.38 7.21 1pgqA1 PHE 394 HZ -0.23 -0.03 -0.44 -0.04 7.32 6.57 1pgqA1 LYS 395 H 0.08 0.64 -0.10 -0.55 8.42 8.48 1pgqA1 LYS 395 HA 0.09 0.07 0.39 -0.75 4.32 4.12 1pgqA1 LYS 395 HB2 0.08 0.09 -0.24 -0.04 1.87 1.75 1pgqA1 LYS 395 HB3 0.01 0.00 -0.08 -0.04 1.79 1.69 1pgqA1 LYS 395 HG2 0.07 -0.07 -0.00 -0.04 1.46 1.42 1pgqA1 LYS 395 HG3 0.07 0.05 0.01 -0.04 1.46 1.55 1pgqA1 LYS 395 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 1pgqA1 LYS 395 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 1pgqA1 LYS 395 HE2 0.03 0.00 -0.05 -0.04 2.99 2.94 1pgqA1 LYS 395 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1pgqA1 SER 396 H -0.12 0.58 -0.32 -0.55 8.46 8.06 1pgqA1 SER 396 HA -0.06 0.05 0.63 -0.75 4.49 4.36 1pgqA1 SER 396 HB2 -0.18 0.16 0.14 -0.04 3.95 4.03 1pgqA1 SER 396 HB3 -0.11 -0.06 0.01 -0.04 3.93 3.72 1pgqA1 ALA 397 H -0.33 0.42 0.02 -0.55 8.40 7.96 1pgqA1 ALA 397 HA -0.18 0.00 0.40 -0.75 4.34 3.82 1pgqA1 ALA 397 HB3 -0.35 0.00 0.15 -0.04 1.41 1.16 1pgqA1 VAL 398 H -0.14 0.74 -0.07 -0.55 8.24 8.22 1pgqA1 VAL 398 HA -0.32 -0.04 0.48 -0.75 4.13 3.50 1pgqA1 VAL 398 HB -0.09 0.18 0.12 -0.04 2.12 2.29 1pgqA1 VAL 398 HG13 -0.50 -0.01 -0.08 -0.04 0.97 0.33 1pgqA1 VAL 398 HG23 -0.21 -0.01 0.04 -0.04 0.95 0.72 1pgqA1 GLU 399 H -0.04 0.43 -0.16 -0.55 8.60 8.29 1pgqA1 GLU 399 HA 0.06 -0.02 0.35 -0.75 4.29 3.92 1pgqA1 GLU 399 HB2 0.04 0.15 0.22 -0.04 2.09 2.45 1pgqA1 GLU 399 HB3 -0.02 0.13 0.22 -0.04 1.99 2.28 1pgqA1 GLU 399 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 1pgqA1 GLU 399 HG3 0.05 -0.04 0.07 -0.04 2.34 2.37 1pgqA1 ASN 400 H -0.06 0.41 -0.39 -0.55 8.53 7.94 1pgqA1 ASN 400 HA -0.01 0.06 0.60 -0.75 4.76 4.65 1pgqA1 ASN 400 HB2 -0.06 0.23 0.16 -0.04 2.88 3.16 1pgqA1 ASN 400 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.66 1pgqA1 ASN 400 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1pgqA1 ASN 400 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.68 1pgqA1 CYS 401 H -0.09 0.51 0.05 -0.55 8.50 8.42 1pgqA1 CYS 401 HA -0.06 0.00 0.54 -0.75 4.58 4.31 1pgqA1 CYS 401 HB2 -0.28 0.08 0.23 -0.04 2.97 2.96 1pgqA1 CYS 401 HB3 -0.28 -0.03 0.12 -0.04 2.97 2.73 1pgqA1 GLN 402 H 0.02 0.44 -0.37 -0.55 8.47 8.02 1pgqA1 GLN 402 HA 0.37 -0.05 0.28 -0.75 4.36 4.21 1pgqA1 GLN 402 HB2 0.11 0.17 0.08 -0.04 2.15 2.47 1pgqA1 GLN 402 HB3 0.09 0.07 0.09 -0.04 2.02 2.24 1pgqA1 GLN 402 HG2 0.13 -0.05 -0.23 -0.04 2.40 2.21 1pgqA1 GLN 402 HG3 0.24 -0.07 -0.00 -0.04 2.39 2.51 1pgqA1 GLN 402 HE21 0.21 0.00 -0.01 -0.04 6.97 7.12 1pgqA1 GLN 402 HE22 0.17 0.06 0.00 -0.04 7.69 7.88 1pgqA1 ASP 403 H 0.07 0.25 0.01 -0.55 8.40 8.19 1pgqA1 ASP 403 HA 0.08 0.08 0.67 -0.75 4.63 4.70 1pgqA1 ASP 403 HB2 0.06 -0.01 0.15 -0.04 2.71 2.86 1pgqA1 ASP 403 HB3 0.05 0.04 0.10 -0.04 2.70 2.85 1pgqA1 SER 404 H 0.06 0.27 -0.25 -0.55 8.46 7.99 1pgqA1 SER 404 HA 0.06 0.05 0.55 -0.75 4.49 4.39 1pgqA1 SER 404 HB2 -0.02 0.17 0.18 -0.04 3.95 4.24 1pgqA1 SER 404 HB3 -0.04 -0.07 0.12 -0.04 3.93 3.89 1pgqA1 TRP 405 H 0.19 0.64 0.02 -0.55 7.97 8.27 1pgqA1 TRP 405 HA -0.16 -0.03 0.41 -0.75 4.62 4.09 1pgqA1 TRP 405 HB2 -0.14 0.07 -0.02 -0.04 3.23 3.09 1pgqA1 TRP 405 HB3 -0.08 0.19 0.11 -0.04 3.23 3.41 1pgqA1 TRP 405 HD1 -0.29 -0.08 0.08 -0.04 7.22 6.90 1pgqA1 TRP 405 HE1 -0.15 0.04 0.06 -0.04 10.20 10.10 1pgqA1 TRP 405 HE3 -0.15 0.06 -0.05 -0.04 7.59 7.40 1pgqA1 TRP 405 HZ2 -0.01 -0.12 -0.29 -0.04 7.44 6.97 1pgqA1 TRP 405 HZ3 -0.64 0.02 -0.06 -0.04 7.13 6.42 1pgqA1 TRP 405 HH2 -0.13 0.02 -0.14 -0.04 7.19 6.89 1pgqA1 ARG 406 H 0.14 0.48 -0.09 -0.55 8.46 8.44 1pgqA1 ARG 406 HA -0.08 0.02 0.49 -0.75 4.34 4.02 1pgqA1 ARG 406 HB2 0.04 0.04 0.18 -0.04 1.90 2.11 1pgqA1 ARG 406 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 1pgqA1 ARG 406 HG2 -0.16 -0.05 0.02 -0.04 1.67 1.45 1pgqA1 ARG 406 HG3 -0.00 0.20 0.07 -0.04 1.67 1.91 1pgqA1 ARG 406 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1pgqA1 ARG 406 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1pgqA1 ARG 407 H 0.09 0.56 -0.14 -0.55 8.46 8.42 1pgqA1 ARG 407 HA 0.11 -0.03 0.31 -0.75 4.34 3.99 1pgqA1 ARG 407 HB2 0.11 0.10 0.21 -0.04 1.90 2.27 1pgqA1 ARG 407 HB3 0.14 0.10 0.18 -0.04 1.80 2.18 1pgqA1 ARG 407 HG2 0.28 -0.03 -0.06 -0.04 1.67 1.82 1pgqA1 ARG 407 HG3 0.14 -0.02 0.07 -0.04 1.67 1.82 1pgqA1 ARG 407 HD2 0.19 -0.02 -0.01 -0.04 3.22 3.33 1pgqA1 ARG 407 HD3 0.19 -0.03 -0.01 -0.04 3.22 3.32 1pgqA1 ALA 408 H 0.13 0.53 -0.23 -0.55 8.40 8.28 1pgqA1 ALA 408 HA 0.34 0.02 0.50 -0.75 4.34 4.44 1pgqA1 ALA 408 HB3 0.04 0.00 -0.01 -0.04 1.41 1.41 1pgqA1 ILE 409 H 0.13 0.55 -0.04 -0.55 8.25 8.34 1pgqA1 ILE 409 HA 0.19 -0.03 0.37 -0.75 4.18 3.96 1pgqA1 ILE 409 HB -0.00 0.14 0.23 -0.04 1.89 2.21 1pgqA1 ILE 409 HG12 0.22 -0.09 -0.07 -0.04 1.49 1.50 1pgqA1 ILE 409 HG13 0.18 0.02 0.04 -0.04 1.21 1.41 1pgqA1 ILE 409 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 1pgqA1 ILE 409 HD13 -0.17 0.00 -0.08 -0.04 0.88 0.59 1pgqA1 SER 410 H 0.08 0.65 -0.01 -0.55 8.46 8.64 1pgqA1 SER 410 HA 0.05 -0.01 0.35 -0.75 4.49 4.12 1pgqA1 SER 410 HB2 0.08 0.05 0.06 -0.04 3.95 4.10 1pgqA1 SER 410 HB3 0.05 -0.02 -0.01 -0.04 3.93 3.91 1pgqA1 THR 411 H 0.16 0.44 -0.18 -0.55 8.28 8.15 1pgqA1 THR 411 HA 0.06 0.03 0.47 -0.75 4.39 4.21 1pgqA1 THR 411 HB 0.22 0.05 0.12 -0.04 4.32 4.68 1pgqA1 THR 411 HG23 -0.09 -0.01 -0.02 -0.04 1.22 1.06 1pgqA1 GLY 412 H 0.18 0.56 -0.10 -0.55 8.43 8.53 1pgqA1 GLY 412 HA2 0.07 -0.03 0.30 -0.51 4.01 3.83 1pgqA1 GLY 412 HA3 0.11 0.03 0.30 -0.51 4.01 3.94 1pgqA1 VAL 413 H 0.07 0.64 -0.04 -0.55 8.24 8.37 1pgqA1 VAL 413 HA 0.03 -0.01 0.41 -0.75 4.13 3.81 1pgqA1 VAL 413 HB 0.04 0.16 0.18 -0.04 2.12 2.46 1pgqA1 VAL 413 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1pgqA1 VAL 413 HG23 0.04 -0.03 0.01 -0.04 0.95 0.93 1pgqA1 GLN 414 H 0.04 0.58 -0.04 -0.55 8.47 8.50 1pgqA1 GLN 414 HA 0.01 -0.04 0.41 -0.75 4.36 3.99 1pgqA1 GLN 414 HB2 0.03 0.14 0.21 -0.04 2.15 2.49 1pgqA1 GLN 414 HB3 0.01 -0.04 0.04 -0.04 2.02 2.00 1pgqA1 GLN 414 HG2 0.03 0.03 0.11 -0.04 2.40 2.52 1pgqA1 GLN 414 HG3 0.03 -0.08 -0.01 -0.04 2.39 2.28 1pgqA1 GLN 414 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1pgqA1 GLN 414 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1pgqA1 ALA 415 H 0.02 0.49 -0.20 -0.55 8.40 8.16 1pgqA1 ALA 415 HA -0.00 0.09 0.51 -0.75 4.34 4.19 1pgqA1 ALA 415 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 1pgqA1 GLY 416 H 0.00 0.35 -0.30 -0.55 8.43 7.93 1pgqA1 GLY 416 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.72 1pgqA1 GLY 416 HA3 -0.02 0.06 0.49 -0.51 4.01 4.03 1pgqA1 ILE 417 H -0.03 0.49 -0.05 -0.55 8.25 8.12 1pgqA1 ILE 417 HA -0.16 0.16 0.61 -0.75 4.18 4.04 1pgqA1 ILE 417 HB -0.05 -0.04 0.06 -0.04 1.89 1.82 1pgqA1 ILE 417 HG12 -0.23 -0.08 -0.16 -0.04 1.49 0.98 1pgqA1 ILE 417 HG13 -0.55 0.04 -0.08 -0.04 1.21 0.58 1pgqA1 ILE 417 HG23 -0.10 -0.04 -0.27 -0.04 0.93 0.48 1pgqA1 ILE 417 HD13 -0.13 0.02 -0.28 -0.04 0.88 0.45 1pgqA1 PRO 418 HA 0.03 -0.02 0.54 -0.51 4.44 4.49 1pgqA1 PRO 418 HB2 0.05 -0.06 0.02 -0.04 2.28 2.25 1pgqA1 PRO 418 HB3 0.05 0.08 0.08 -0.04 2.02 2.18 1pgqA1 PRO 418 HG2 0.27 -0.05 0.16 -0.04 2.03 2.36 1pgqA1 PRO 418 HG3 0.16 0.06 0.09 -0.04 2.03 2.29 1pgqA1 PRO 418 HD2 -0.02 0.08 0.27 -0.04 3.68 3.98 1pgqA1 PRO 418 HD3 0.04 0.29 0.15 -0.04 3.65 4.09 1pgqA1 MET 419 H 0.04 0.18 0.02 -0.55 8.47 8.16 1pgqA1 MET 419 HA -0.05 0.20 0.76 -0.75 4.52 4.67 1pgqA1 MET 419 HB2 0.09 0.03 0.07 -0.04 2.15 2.31 1pgqA1 MET 419 HB3 0.03 -0.18 0.08 -0.04 2.03 1.92 1pgqA1 MET 419 HG2 -0.10 0.03 -0.21 -0.04 2.63 2.30 1pgqA1 MET 419 HG3 0.02 0.20 -0.64 -0.04 2.56 2.10 1pgqA1 MET 419 HE3 0.12 0.04 0.00 -0.04 2.10 2.22 1pgqA1 PRO 420 HA 0.07 0.08 0.34 -0.51 4.44 4.42 1pgqA1 PRO 420 HB2 0.08 0.03 0.01 -0.04 2.28 2.35 1pgqA1 PRO 420 HB3 0.06 0.09 0.07 -0.04 2.02 2.20 1pgqA1 PRO 420 HG2 0.04 -0.12 0.03 -0.04 2.03 1.93 1pgqA1 PRO 420 HG3 0.04 0.14 0.03 -0.04 2.03 2.19 1pgqA1 PRO 420 HD2 0.02 0.26 -0.28 -0.04 3.68 3.64 1pgqA1 PRO 420 HD3 0.04 0.16 -0.01 -0.04 3.65 3.79 1pgqA1 CYS 421 H 0.08 0.20 -0.16 -0.55 8.50 8.06 1pgqA1 CYS 421 HA 0.14 0.02 0.24 -0.75 4.58 4.22 1pgqA1 CYS 421 HB2 0.12 0.05 -0.06 -0.04 2.97 3.04 1pgqA1 CYS 421 HB3 0.15 -0.00 -0.03 -0.04 2.97 3.04 1pgqA1 PHE 422 H 0.25 0.17 -0.30 -0.55 8.34 7.91 1pgqA1 PHE 422 HA 0.24 0.03 0.25 -0.75 4.62 4.39 1pgqA1 PHE 422 HB2 0.13 0.08 0.06 -0.04 3.15 3.38 1pgqA1 PHE 422 HB3 0.19 0.04 -0.07 -0.04 3.06 3.18 1pgqA1 PHE 422 HD2 0.13 -0.03 -0.11 -0.04 7.28 7.24 1pgqA1 PHE 422 HE2 0.07 0.03 -0.05 -0.04 7.38 7.38 1pgqA1 PHE 422 HZ 0.07 0.01 -0.03 -0.04 7.32 7.34 1pgqA1 THR 423 H 0.21 0.49 -0.16 -0.55 8.28 8.28 1pgqA1 THR 423 HA 0.06 0.05 0.51 -0.75 4.39 4.25 1pgqA1 THR 423 HB 0.06 -0.02 0.01 -0.04 4.32 4.33 1pgqA1 THR 423 HG23 0.09 0.01 -0.01 -0.04 1.22 1.26 1pgqA1 THR 424 H 0.13 0.61 0.04 -0.55 8.28 8.51 1pgqA1 THR 424 HA 0.11 0.04 0.27 -0.75 4.39 4.06 1pgqA1 THR 424 HB 0.13 -0.10 -0.31 -0.04 4.32 4.00 1pgqA1 THR 424 HG23 0.11 0.02 -0.05 -0.04 1.22 1.25 1pgqA1 ALA 425 H 0.23 0.42 -0.47 -0.55 8.40 8.04 1pgqA1 ALA 425 HA 0.33 -0.03 0.48 -0.75 4.34 4.36 1pgqA1 ALA 425 HB3 0.46 0.07 0.11 -0.04 1.41 2.01 1pgqA1 LEU 426 H 0.02 0.45 -0.02 -0.55 8.37 8.26 1pgqA1 LEU 426 HA -0.72 0.00 0.34 -0.75 4.35 3.21 1pgqA1 LEU 426 HB2 -0.37 0.12 0.22 -0.04 1.64 1.57 1pgqA1 LEU 426 HB3 -0.28 0.02 -0.06 -0.04 1.64 1.29 1pgqA1 LEU 426 HG -1.86 -0.00 -0.02 -0.04 1.64 -0.28 1pgqA1 LEU 426 HD13 -0.34 -0.00 -0.03 -0.04 0.93 0.52 1pgqA1 LEU 426 HD23 -0.78 -0.01 0.01 -0.04 0.89 0.07 1pgqA1 SER 427 H 0.02 0.59 -0.13 -0.55 8.46 8.40 1pgqA1 SER 427 HA 0.00 0.02 0.34 -0.75 4.49 4.10 1pgqA1 SER 427 HB2 0.10 0.04 0.08 -0.04 3.95 4.13 1pgqA1 SER 427 HB3 0.05 -0.02 -0.01 -0.04 3.93 3.91 1pgqA1 PHE 428 H 0.27 0.66 -0.13 -0.55 8.34 8.59 1pgqA1 PHE 428 HA 0.09 0.03 0.51 -0.75 4.62 4.49 1pgqA1 PHE 428 HB2 0.10 -0.03 0.16 -0.04 3.15 3.33 1pgqA1 PHE 428 HB3 0.15 0.06 0.21 -0.04 3.06 3.44 1pgqA1 PHE 428 HD2 0.10 0.00 0.01 -0.04 7.28 7.35 1pgqA1 PHE 428 HE2 -0.08 -0.01 -0.01 -0.04 7.38 7.23 1pgqA1 PHE 428 HZ -0.40 0.01 -0.03 -0.04 7.32 6.86 1pgqA1 TYR 429 H 0.33 0.61 -0.04 -0.55 8.29 8.64 1pgqA1 TYR 429 HA 0.01 -0.04 0.33 -0.75 4.56 4.11 1pgqA1 TYR 429 HB2 0.36 -0.00 0.12 -0.04 3.06 3.49 1pgqA1 TYR 429 HB3 -0.03 0.12 0.20 -0.04 2.98 3.23 1pgqA1 TYR 429 HD2 0.10 -0.02 -0.02 -0.04 7.15 7.16 1pgqA1 TYR 429 HE2 0.12 0.01 -0.05 -0.04 6.85 6.89 1pgqA1 ASP 430 H 0.02 0.64 -0.03 -0.55 8.40 8.48 1pgqA1 ASP 430 HA -0.14 0.00 0.40 -0.75 4.63 4.14 1pgqA1 ASP 430 HB2 -0.02 0.08 0.06 -0.04 2.71 2.79 1pgqA1 ASP 430 HB3 0.03 -0.02 0.01 -0.04 2.70 2.68 1pgqA1 GLY 431 H -0.06 0.36 -0.41 -0.55 8.43 7.77 1pgqA1 GLY 431 HA2 -0.04 -0.02 0.51 -0.51 4.01 3.96 1pgqA1 GLY 431 HA3 -0.05 0.02 0.40 -0.51 4.01 3.87 1pgqA1 TYR 432 H -0.23 0.64 0.05 -0.55 8.29 8.19 1pgqA1 TYR 432 HA -0.17 0.03 0.28 -0.75 4.56 3.94 1pgqA1 TYR 432 HB2 -0.95 -0.01 0.11 -0.04 3.06 2.17 1pgqA1 TYR 432 HB3 -0.40 0.06 0.09 -0.04 2.98 2.69 1pgqA1 TYR 432 HD2 -0.04 0.02 -0.07 -0.04 7.15 7.02 1pgqA1 TYR 432 HE2 0.09 -0.03 -0.08 -0.04 6.85 6.79 1pgqA1 ARG 433 H -0.19 0.48 -0.11 -0.55 8.46 8.09 1pgqA1 ARG 433 HA -0.25 -0.03 0.44 -0.75 4.34 3.75 1pgqA1 ARG 433 HB2 -0.25 0.11 0.00 -0.04 1.90 1.72 1pgqA1 ARG 433 HB3 -0.31 -0.08 -0.07 -0.04 1.80 1.30 1pgqA1 ARG 433 HG2 -0.49 -0.07 -0.00 -0.04 1.67 1.06 1pgqA1 ARG 433 HG3 -0.92 0.20 -0.02 -0.04 1.67 0.89 1pgqA1 ARG 433 HD2 -0.60 -0.07 -0.10 -0.04 3.22 2.41 1pgqA1 ARG 433 HD3 -0.41 -0.04 -0.13 -0.04 3.22 2.60 1pgqA1 HIS 434 H 0.01 0.43 -0.37 -0.55 8.41 7.94 1pgqA1 HIS 434 HA -0.10 -0.03 0.70 -0.75 4.63 4.45 1pgqA1 HIS 434 HB2 -0.09 0.22 0.22 -0.04 3.26 3.58 1pgqA1 HIS 434 HB3 -0.06 0.05 -0.01 -0.04 3.20 3.13 1pgqA1 HIS 434 HD2 -0.05 0.00 0.10 -0.04 6.97 6.98 1pgqA1 HIS 434 HE1 -0.06 -0.07 0.01 -0.04 7.75 7.57 1pgqA1 ALA 435 H -0.06 0.13 0.19 -0.55 8.40 8.11 1pgqA1 ALA 435 HA -0.05 0.16 0.55 -0.75 4.34 4.24 1pgqA1 ALA 435 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 1pgqA1 MET 436 H 0.05 0.18 -0.22 -0.55 8.47 7.93 1pgqA1 MET 436 HA 0.01 0.09 0.69 -0.75 4.52 4.55 1pgqA1 MET 436 HB2 0.01 0.03 -0.13 -0.04 2.15 2.03 1pgqA1 MET 436 HB3 0.03 -0.03 0.09 -0.04 2.03 2.08 1pgqA1 MET 436 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.55 1pgqA1 MET 436 HG3 0.00 -0.02 -0.13 -0.04 2.56 2.37 1pgqA1 MET 436 HE3 0.00 -0.02 0.00 -0.04 2.10 2.05 1pgqA1 LEU 437 H -0.00 0.21 0.13 -0.55 8.37 8.16 1pgqA1 LEU 437 HA -0.07 0.26 0.83 -0.75 4.35 4.61 1pgqA1 LEU 437 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 1pgqA1 LEU 437 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 1pgqA1 LEU 437 HG 0.00 0.16 -0.19 -0.04 1.64 1.57 1pgqA1 LEU 437 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1pgqA1 LEU 437 HD23 -0.09 0.03 0.12 -0.04 0.89 0.91 1pgqA1 PRO 438 HA -0.03 0.06 0.39 -0.51 4.44 4.35 1pgqA1 PRO 438 HB2 -0.04 -0.00 0.18 -0.04 2.28 2.38 1pgqA1 PRO 438 HB3 -0.04 0.07 0.11 -0.04 2.02 2.12 1pgqA1 PRO 438 HG2 -0.04 0.03 0.01 -0.04 2.03 1.99 1pgqA1 PRO 438 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 1pgqA1 PRO 438 HD2 -0.08 0.15 0.21 -0.04 3.68 3.92 1pgqA1 PRO 438 HD3 -0.09 0.18 0.16 -0.04 3.65 3.86 1pgqA1 ALA 439 H -0.01 0.32 -0.76 -0.55 8.40 7.40 1pgqA1 ALA 439 HA -0.01 0.04 0.31 -0.75 4.34 3.93 1pgqA1 ALA 439 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 1pgqA1 ASN 440 H -0.01 0.23 -0.28 -0.55 8.53 7.92 1pgqA1 ASN 440 HA 0.01 0.11 0.45 -0.75 4.76 4.57 1pgqA1 ASN 440 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 1pgqA1 ASN 440 HB3 0.01 0.06 0.09 -0.04 2.79 2.91 1pgqA1 ASN 440 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 1pgqA1 ASN 440 HD22 0.00 0.01 -0.02 -0.04 7.74 7.70 1pgqA1 LEU 441 H -0.04 0.39 -0.19 -0.55 8.37 7.98 1pgqA1 LEU 441 HA -0.10 0.04 0.39 -0.75 4.35 3.93 1pgqA1 LEU 441 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.64 1pgqA1 LEU 441 HB3 -0.05 0.14 0.16 -0.04 1.64 1.85 1pgqA1 LEU 441 HG -0.07 0.00 -0.08 -0.04 1.64 1.45 1pgqA1 LEU 441 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 1pgqA1 LEU 441 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 1pgqA1 ILE 442 H -0.04 0.20 -0.16 -0.55 8.25 7.70 1pgqA1 ILE 442 HA -0.05 0.01 0.33 -0.75 4.18 3.72 1pgqA1 ILE 442 HB -0.02 0.23 0.16 -0.04 1.89 2.21 1pgqA1 ILE 442 HG12 -0.02 -0.03 0.09 -0.04 1.49 1.49 1pgqA1 ILE 442 HG13 -0.01 -0.00 0.06 -0.04 1.21 1.22 1pgqA1 ILE 442 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.79 1pgqA1 ILE 442 HD13 -0.00 -0.00 -0.00 -0.04 0.88 0.83 1pgqA1 GLN 443 H -0.04 0.42 -0.24 -0.55 8.47 8.07 1pgqA1 GLN 443 HA -0.03 0.04 0.40 -0.75 4.36 4.02 1pgqA1 GLN 443 HB2 0.01 0.10 0.20 -0.04 2.15 2.42 1pgqA1 GLN 443 HB3 0.09 -0.02 0.01 -0.04 2.02 2.07 1pgqA1 GLN 443 HG2 0.02 0.03 0.05 -0.04 2.40 2.45 1pgqA1 GLN 443 HG3 0.06 -0.04 0.01 -0.04 2.39 2.38 1pgqA1 GLN 443 HE21 0.18 0.12 0.03 -0.04 6.97 7.26 1pgqA1 GLN 443 HE22 0.18 -0.10 0.07 -0.04 7.69 7.80 1pgqA1 ALA 444 H -0.12 0.56 -0.05 -0.55 8.40 8.24 1pgqA1 ALA 444 HA -0.22 0.01 0.43 -0.75 4.34 3.81 1pgqA1 ALA 444 HB3 -0.31 0.01 0.11 -0.04 1.41 1.18 1pgqA1 GLN 445 H -0.24 0.69 -0.07 -0.55 8.47 8.30 1pgqA1 GLN 445 HA -0.37 -0.03 0.30 -0.75 4.36 3.50 1pgqA1 GLN 445 HB2 -0.15 0.18 0.20 -0.04 2.15 2.34 1pgqA1 GLN 445 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 1pgqA1 GLN 445 HG2 -0.14 -0.05 0.02 -0.04 2.40 2.19 1pgqA1 GLN 445 HG3 -0.18 0.06 0.06 -0.04 2.39 2.28 1pgqA1 GLN 445 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.80 1pgqA1 GLN 445 HE22 -0.08 -0.01 -0.04 -0.04 7.69 7.52 1pgqA1 ARG 446 H -0.32 0.66 -0.07 -0.55 8.46 8.18 1pgqA1 ARG 446 HA -1.21 -0.02 0.34 -0.75 4.34 2.70 1pgqA1 ARG 446 HB2 -0.19 0.14 0.16 -0.04 1.90 1.97 1pgqA1 ARG 446 HB3 -0.15 0.01 -0.04 -0.04 1.80 1.57 1pgqA1 ARG 446 HG2 -0.32 -0.03 0.01 -0.04 1.67 1.29 1pgqA1 ARG 446 HG3 -0.27 -0.03 0.02 -0.04 1.67 1.34 1pgqA1 ARG 446 HD2 -0.17 -0.03 -0.04 -0.04 3.22 2.94 1pgqA1 ARG 446 HD3 -0.11 -0.04 -0.12 -0.04 3.22 2.91 1pgqA1 ASP 447 H -0.06 0.59 -0.23 -0.55 8.40 8.16 1pgqA1 ASP 447 HA 0.26 -0.24 0.47 -0.75 4.63 4.36 1pgqA1 ASP 447 HB2 0.39 0.15 0.01 -0.04 2.71 3.22 1pgqA1 ASP 447 HB3 0.34 0.10 0.09 -0.04 2.70 3.18 1pgqA1 TYR 448 H -0.20 0.45 -0.23 -0.55 8.29 7.76 1pgqA1 TYR 448 HA 0.05 -0.03 0.50 -0.75 4.56 4.32 1pgqA1 TYR 448 HB2 -1.12 0.07 0.12 -0.04 3.06 2.08 1pgqA1 TYR 448 HB3 -0.34 0.09 0.29 -0.04 2.98 2.98 1pgqA1 TYR 448 HD2 -0.38 0.05 -0.23 -0.04 7.15 6.55 1pgqA1 TYR 448 HE2 0.05 0.02 -0.04 -0.04 6.85 6.84 1pgqA1 PHE 449 H 0.02 0.58 0.20 -0.55 8.34 8.59 1pgqA1 PHE 449 HA 0.19 0.04 0.39 -0.75 4.62 4.49 1pgqA1 PHE 449 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 1pgqA1 PHE 449 HB3 -0.04 -0.06 0.12 -0.04 3.06 3.04 1pgqA1 PHE 449 HD2 -0.02 0.00 -0.21 -0.04 7.28 7.01 1pgqA1 PHE 449 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.26 1pgqA1 PHE 449 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 1pgqA1 GLY 450 H -0.00 0.38 -0.34 -0.55 8.43 7.92 1pgqA1 GLY 450 HA2 0.11 0.20 1.00 -0.51 4.01 4.81 1pgqA1 GLY 450 HA3 0.12 -0.06 0.30 -0.51 4.01 3.86 1pgqA1 ALA 451 H 0.12 0.31 -0.12 -0.55 8.40 8.17 1pgqA1 ALA 451 HA 0.15 0.15 0.39 -0.75 4.34 4.27 1pgqA1 ALA 451 HB3 -0.15 0.02 -0.04 -0.04 1.41 1.19 1pgqA1 HIS 452 H 0.16 0.24 -0.26 -0.55 8.41 8.00 1pgqA1 HIS 452 HA 0.03 0.10 0.03 -0.75 4.63 4.04 1pgqA1 HIS 452 HB2 0.00 -0.09 -0.29 -0.04 3.26 2.84 1pgqA1 HIS 452 HB3 0.03 -0.00 0.00 -0.04 3.20 3.19 1pgqA1 HIS 452 HD2 -0.14 0.03 0.01 -0.04 6.97 6.82 1pgqA1 HIS 452 HE1 0.04 -0.06 0.00 -0.04 7.75 7.69 1pgqA1 THR 453 H 0.32 -0.04 -0.20 -0.55 8.28 7.81 1pgqA1 THR 453 HA 0.30 0.13 0.41 -0.75 4.39 4.47 1pgqA1 THR 453 HB 0.20 -0.13 0.03 -0.04 4.32 4.38 1pgqA1 THR 453 HG23 0.11 0.01 -0.23 -0.04 1.22 1.07 1pgqA1 TYR 454 H -0.07 0.41 0.37 -0.55 8.29 8.45 1pgqA1 TYR 454 HA 0.23 0.10 0.53 -0.75 4.56 4.67 1pgqA1 TYR 454 HB2 0.10 -0.01 0.05 -0.04 3.06 3.16 1pgqA1 TYR 454 HB3 0.15 0.13 -0.23 -0.04 2.98 2.99 1pgqA1 TYR 454 HD2 0.14 0.11 -0.24 -0.04 7.15 7.12 1pgqA1 TYR 454 HE2 0.04 -0.15 -0.17 -0.04 6.85 6.53 1pgqA1 GLU 455 H 0.10 0.14 0.15 -0.55 8.60 8.45 1pgqA1 GLU 455 HA -0.33 0.40 0.90 -0.75 4.29 4.51 1pgqA1 GLU 455 HB2 -0.11 -0.05 -0.07 -0.04 2.09 1.83 1pgqA1 GLU 455 HB3 -0.25 0.15 0.09 -0.04 1.99 1.94 1pgqA1 GLU 455 HG2 -1.11 0.02 -0.17 -0.04 2.34 1.04 1pgqA1 GLU 455 HG3 -0.54 -0.07 -0.09 -0.04 2.34 1.60 1pgqA1 LEU 456 H -0.10 0.29 0.15 -0.55 8.37 8.17 1pgqA1 LEU 456 HA 0.10 0.02 0.62 -0.75 4.35 4.35 1pgqA1 LEU 456 HB2 -0.03 0.11 0.16 -0.04 1.64 1.84 1pgqA1 LEU 456 HB3 0.01 -0.00 0.08 -0.04 1.64 1.68 1pgqA1 LEU 456 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 1pgqA1 LEU 456 HD13 0.11 -0.01 0.02 -0.04 0.93 1.01 1pgqA1 LEU 456 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 1pgqA1 LEU 457 H 0.03 0.06 0.12 -0.55 8.37 8.03 1pgqA1 LEU 457 HA 0.00 0.08 0.31 -0.75 4.35 3.99 1pgqA1 LEU 457 HB2 0.02 -0.02 0.14 -0.04 1.64 1.75 1pgqA1 LEU 457 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 1pgqA1 LEU 457 HG 0.00 0.01 -0.05 -0.04 1.64 1.56 1pgqA1 LEU 457 HD13 0.00 0.02 0.05 -0.04 0.93 0.96 1pgqA1 LEU 457 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1pgqA1 ALA 458 H -0.00 0.04 -0.04 -0.55 8.40 7.84 1pgqA1 ALA 458 HA -0.01 0.11 0.66 -0.75 4.34 4.34 1pgqA1 ALA 458 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1pgqA1 LYS 459 H -0.03 0.10 0.07 -0.55 8.42 8.01 1pgqA1 LYS 459 HA -0.04 0.03 0.31 -0.75 4.32 3.87 1pgqA1 LYS 459 HB2 -0.05 0.07 0.43 -0.04 1.87 2.28 1pgqA1 LYS 459 HB3 -0.05 -0.04 0.17 -0.04 1.79 1.82 1pgqA1 LYS 459 HG2 -0.02 -0.06 -0.40 -0.04 1.46 0.93 1pgqA1 LYS 459 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.36 1pgqA1 LYS 459 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1pgqA1 LYS 459 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 1pgqA1 LYS 459 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1pgqA1 LYS 459 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1pgqA1 PRO 460 HA -0.14 0.08 0.61 -0.51 4.44 4.48 1pgqA1 PRO 460 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.21 1pgqA1 PRO 460 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 1pgqA1 PRO 460 HG2 -0.03 0.01 0.08 -0.04 2.03 2.06 1pgqA1 PRO 460 HG3 -0.04 0.19 0.00 -0.04 2.03 2.14 1pgqA1 PRO 460 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 1pgqA1 PRO 460 HD3 -0.03 -0.00 -0.01 -0.04 3.65 3.57 1pgqA1 GLY 461 H -0.28 0.15 0.03 -0.55 8.43 7.78 1pgqA1 GLY 461 HA2 -0.07 -0.00 0.31 -0.51 4.01 3.74 1pgqA1 GLY 461 HA3 -0.06 0.18 0.73 -0.51 4.01 4.35 1pgqA1 GLN 462 H -0.17 0.28 -0.29 -0.55 8.47 7.75 1pgqA1 GLN 462 HA -0.01 0.08 0.67 -0.75 4.36 4.36 1pgqA1 GLN 462 HB2 -0.10 0.03 0.09 -0.04 2.15 2.13 1pgqA1 GLN 462 HB3 -0.05 0.02 -0.01 -0.04 2.02 1.93 1pgqA1 GLN 462 HG2 -0.02 0.01 -0.03 -0.04 2.40 2.32 1pgqA1 GLN 462 HG3 -0.05 -0.01 -0.07 -0.04 2.39 2.22 1pgqA1 GLN 462 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1pgqA1 GLN 462 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1pgqA1 PHE 463 H 0.19 0.18 0.18 -0.55 8.34 8.33 1pgqA1 PHE 463 HA -0.12 0.29 0.82 -0.75 4.62 4.86 1pgqA1 PHE 463 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.19 1pgqA1 PHE 463 HB3 -0.03 0.02 -0.01 -0.04 3.06 3.00 1pgqA1 PHE 463 HD2 0.00 0.01 -0.15 -0.04 7.28 7.09 1pgqA1 PHE 463 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 1pgqA1 PHE 463 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 1pgqA1 ILE 464 H -0.29 0.68 0.38 -0.55 8.25 8.46 1pgqA1 ILE 464 HA -0.08 0.13 0.73 -0.75 4.18 4.20 1pgqA1 ILE 464 HB -0.97 -0.03 -0.06 -0.04 1.89 0.80 1pgqA1 ILE 464 HG12 -0.33 0.14 -0.01 -0.04 1.49 1.24 1pgqA1 ILE 464 HG13 -0.22 -0.04 -0.07 -0.04 1.21 0.84 1pgqA1 ILE 464 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 1pgqA1 ILE 464 HD13 -0.10 0.02 -0.22 -0.04 0.88 0.54 1pgqA1 HIS 465 H 0.04 0.27 0.07 -0.55 8.41 8.25 1pgqA1 HIS 465 HA 0.19 0.12 0.79 -0.75 4.63 4.97 1pgqA1 HIS 465 HB2 0.07 0.07 0.00 -0.04 3.26 3.36 1pgqA1 HIS 465 HB3 0.04 -0.04 0.12 -0.04 3.20 3.28 1pgqA1 HIS 465 HD2 0.03 -0.10 -0.23 -0.04 6.97 6.63 1pgqA1 HIS 465 HE1 0.19 0.21 0.20 -0.04 7.75 8.31 1pgqA1 THR 466 H 0.05 0.13 -0.03 -0.55 8.28 7.88 1pgqA1 THR 466 HA -0.30 0.10 0.68 -0.75 4.39 4.12 1pgqA1 THR 466 HB -0.85 -0.01 -0.00 -0.04 4.32 3.42 1pgqA1 THR 466 HG23 -1.16 0.00 -0.23 -0.04 1.22 -0.21 1pgqA1 ASN 467 H -0.26 0.20 0.05 -0.55 8.53 7.98 1pgqA1 ASN 467 HA 0.00 0.12 0.70 -0.75 4.76 4.84 1pgqA1 ASN 467 HB2 0.05 0.03 0.07 -0.04 2.88 2.99 1pgqA1 ASN 467 HB3 -0.05 -0.01 0.18 -0.04 2.79 2.87 1pgqA1 ASN 467 HD21 0.01 -0.04 -0.12 -0.04 7.03 6.83 1pgqA1 ASN 467 HD22 -0.02 0.04 -0.08 -0.04 7.74 7.65 1pgqA1 TRP 468 H 0.08 0.20 -0.07 -0.55 7.97 7.63 1pgqA1 TRP 468 HA -0.14 0.11 0.43 -0.75 4.62 4.26 1pgqA1 TRP 468 HB2 -1.05 -0.11 0.13 -0.04 3.23 2.16 1pgqA1 TRP 468 HB3 -0.34 0.04 -0.06 -0.04 3.23 2.83 1pgqA1 TRP 468 HD1 -0.20 0.16 -0.06 -0.04 7.22 7.07 1pgqA1 TRP 468 HE1 -0.08 -0.02 -0.12 -0.04 10.20 9.94 1pgqA1 TRP 468 HE3 -0.00 0.02 -0.07 -0.04 7.59 7.49 1pgqA1 TRP 468 HZ2 -0.39 -0.00 -0.03 -0.04 7.44 6.97 1pgqA1 TRP 468 HZ3 -0.05 -0.01 -0.05 -0.04 7.13 6.97 1pgqA1 TRP 468 HH2 -0.19 -0.02 -0.04 -0.04 7.19 6.90 1pgqA1 THR 469 H -0.28 0.07 0.03 -0.55 8.28 7.55 1pgqA1 THR 469 HA -0.06 0.02 0.33 -0.75 4.39 3.92 1pgqA1 THR 469 HB 0.01 -0.04 -0.02 -0.04 4.32 4.24 1pgqA1 THR 469 HG23 0.05 0.01 -0.06 -0.04 1.22 1.19 1pgqA1 GLY 470 H 0.03 0.20 0.11 -0.55 8.43 8.21 1pgqA1 GLY 470 HA2 0.08 0.07 0.82 -0.51 4.01 4.46 1pgqA1 GLY 470 HA3 0.05 0.03 0.31 -0.51 4.01 3.88 1pgqA1 HIS 471 H 0.14 0.13 0.07 -0.55 8.41 8.21 1pgqA1 HIS 471 HA -0.04 0.15 0.79 -0.75 4.63 4.77 1pgqA1 HIS 471 HB2 -0.01 0.04 0.10 -0.04 3.26 3.35 1pgqA1 HIS 471 HB3 0.00 -0.04 0.23 -0.04 3.20 3.36 1pgqA1 HIS 471 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.94 1pgqA1 HIS 471 HE1 -0.09 -0.02 0.01 -0.04 7.75 7.61 1pgqA1 GLY 472 H -0.03 0.31 -0.38 -0.55 8.43 7.79 1pgqA1 GLY 472 HA2 -0.06 0.01 0.26 -0.51 4.01 3.71 1pgqA1 GLY 472 HA3 -0.08 0.15 0.65 -0.51 4.01 4.22 1pgqA1 GLY 473 H -0.02 0.08 -0.00 -0.55 8.43 7.94 1pgqA1 GLY 473 HA2 0.01 0.07 0.12 -0.51 4.01 3.70 1pgqA1 GLY 473 HA3 0.01 0.21 0.48 -0.51 4.01 4.20